REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zrl_1_A DATA FIRST_RESID 8 DATA SEQUENCE NEVLSNcREK RKGMKWDcKK KNDRSNYVcI PDRRIQLcIV NLAIIKTYTK DATA SEQUENCE ETMKDHFIEA SKKESQLLLK KNDNKYNSKF cNDLKNSFLD YGHLAMGNDM DATA SEQUENCE DFGGYSTKAE NKIQEVFKGA HGEISEHKIK NFRKKWWNEF REKLWEAMLS DATA SEQUENCE EHKNNIXXcK NIPQEELQIT QWIKEWHGEF LLERDNRAKL PKSKcKNNAL DATA SEQUENCE YEAcEKEcID PcMKYRDWII RSKFEWHTLS KEYETQKVPK ENAENYLIKI DATA SEQUENCE SENKNDAKVS LLLNNCDAEY SKYcDcKHTT TLVKSVLNGN DNTIKEKREH DATA SEQUENCE IDLDDFSKFG cDKNSVDTNT KVWEcKKPYK LSTKDVcVPP RRQELcLGNI DATA SEQUENCE DRIYDKNLLM IKEHILAIAI YESRILKRKY KNKDDKEVcK IINKTFADIR DATA SEQUENCE DIIGGTDYWN DLSNRKLVGK INTNSNYVHR NKQNDKLFRD EWWKVIKKDV DATA SEQUENCE WNVISWVFKD KTVcKEDDIE NIPQFFRWFS EWGDDYcQDK TKMIETLKVE DATA SEQUENCE cXXXXCEDDN cKRKcNSYKE WISKKKEEYN KQAKQYQEYQ KGNNYKMYSE DATA SEQUENCE FKSIKPEVYL KKYSEKcSNL NFEDEFKEEL HSDYKNKcT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.480 175.510 -0.051 0.000 1.280 8 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 8 N CB 0.000 38.463 38.487 -0.039 0.000 1.341 9 E N 0.201 120.373 120.200 -0.047 0.000 2.444 9 E HA 0.072 4.421 4.350 -0.002 0.000 0.191 9 E C 1.454 178.028 176.600 -0.044 0.000 1.041 9 E CA 0.317 56.696 56.400 -0.035 0.000 0.883 9 E CB 0.655 30.340 29.700 -0.024 0.000 1.024 9 E HN 0.385 nan 8.360 nan 0.000 0.470 10 V N -2.108 117.765 119.914 -0.068 0.000 3.235 10 V HA -0.011 4.108 4.120 -0.002 0.000 0.259 10 V C 1.946 177.989 176.094 -0.086 0.000 1.133 10 V CA 0.485 62.736 62.300 -0.082 0.000 1.128 10 V CB -0.493 31.259 31.823 -0.118 0.000 0.757 10 V HN 0.227 nan 8.190 nan 0.000 0.469 11 L N 2.051 123.229 121.223 -0.075 0.000 2.191 11 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 11 L C 2.964 179.816 176.870 -0.029 0.000 1.103 11 L CA 1.723 56.530 54.840 -0.056 0.000 0.769 11 L CB -0.556 41.483 42.059 -0.034 0.000 0.908 11 L HN 0.647 nan 8.230 nan 0.000 0.438 12 S N -0.298 115.389 115.700 -0.022 0.000 2.420 12 S HA -0.197 4.273 4.470 -0.002 0.000 0.237 12 S C 1.588 176.186 174.600 -0.003 0.000 1.023 12 S CA 1.422 59.618 58.200 -0.007 0.000 0.991 12 S CB -0.525 62.671 63.200 -0.006 0.000 0.792 12 S HN 0.455 nan 8.310 nan 0.000 0.488 13 N N 0.790 119.481 118.700 -0.014 0.000 2.573 13 N HA 0.061 4.800 4.740 -0.002 0.000 0.187 13 N C -0.200 175.318 175.510 0.014 0.000 1.107 13 N CA 0.285 53.335 53.050 0.000 0.000 0.918 13 N CB -0.928 37.553 38.487 -0.011 0.000 0.966 13 N HN 0.426 nan 8.380 nan 0.000 0.448 14 c N 3.226 121.829 118.600 0.005 0.000 2.595 14 c HA 0.169 4.738 4.570 -0.002 0.000 0.374 14 c C 1.033 175.142 174.090 0.032 0.000 1.250 14 c CA -0.904 55.438 56.329 0.022 0.000 1.595 14 c CB -1.623 40.901 42.510 0.023 0.000 2.257 14 c HN 0.272 nan 8.230 nan 0.000 0.568 15 R N 2.296 122.819 120.500 0.037 0.000 2.861 15 R HA 0.076 4.415 4.340 -0.002 0.000 0.268 15 R C 0.457 176.774 176.300 0.028 0.000 1.027 15 R CA 0.153 56.271 56.100 0.031 0.000 1.163 15 R CB 0.522 30.841 30.300 0.031 0.000 1.060 15 R HN 0.686 nan 8.270 nan 0.000 0.483 16 E N 2.349 122.564 120.200 0.025 0.000 2.414 16 E HA 0.000 4.350 4.350 -0.002 0.000 0.263 16 E C -0.347 176.265 176.600 0.020 0.000 1.000 16 E CA -0.151 56.263 56.400 0.024 0.000 0.914 16 E CB 0.472 30.184 29.700 0.020 0.000 0.948 16 E HN 0.133 nan 8.360 nan 0.000 0.444 17 K N 2.796 123.209 120.400 0.022 0.000 2.319 17 K HA 0.165 4.484 4.320 -0.002 0.000 0.265 17 K C 0.274 176.879 176.600 0.009 0.000 1.000 17 K CA 0.048 56.343 56.287 0.013 0.000 0.943 17 K CB 0.472 32.984 32.500 0.019 0.000 0.950 17 K HN 0.410 nan 8.250 nan 0.000 0.485 18 R N 1.590 122.089 120.500 -0.000 0.000 2.404 18 R HA 0.234 4.573 4.340 -0.002 0.000 0.291 18 R C 0.011 176.315 176.300 0.006 0.000 1.025 18 R CA -0.456 55.646 56.100 0.003 0.000 0.991 18 R CB 0.935 31.234 30.300 -0.001 0.000 1.053 18 R HN 0.381 nan 8.270 nan 0.000 0.479 19 K N 0.886 121.294 120.400 0.014 0.000 2.123 19 K HA 0.648 4.968 4.320 -0.002 0.000 0.259 19 K C -0.245 176.372 176.600 0.029 0.000 0.960 19 K CA -0.620 55.679 56.287 0.020 0.000 0.872 19 K CB 1.997 34.508 32.500 0.018 0.000 1.079 19 K HN 0.804 nan 8.250 nan 0.000 0.440 20 G N 1.494 110.318 108.800 0.040 0.000 2.525 20 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.685 20 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.685 20 G C -0.882 174.081 174.900 0.104 0.000 1.285 20 G CA -1.039 44.098 45.100 0.062 0.000 0.849 20 G HN 0.609 nan 8.290 nan 0.000 0.653 21 M N 2.037 121.731 119.600 0.156 0.000 2.429 21 M HA 0.461 4.940 4.480 -0.002 0.000 0.334 21 M C -0.004 176.511 176.300 0.358 0.000 1.560 21 M CA 0.174 55.644 55.300 0.282 0.000 1.291 21 M CB -0.280 32.491 32.600 0.285 0.000 1.754 21 M HN 0.495 nan 8.290 nan 0.000 0.456 22 K N 5.341 125.929 120.400 0.314 0.000 2.507 22 K HA 0.407 4.726 4.320 -0.002 0.000 0.252 22 K C -2.412 174.304 176.600 0.193 0.000 0.943 22 K CA -0.543 55.910 56.287 0.277 0.000 0.808 22 K CB 1.366 33.934 32.500 0.114 0.000 1.142 22 K HN 0.679 nan 8.250 nan 0.000 0.426 23 W N 2.671 124.035 121.300 0.107 0.000 2.600 23 W HA 0.280 4.939 4.660 -0.002 0.000 0.325 23 W C -0.820 175.734 176.519 0.058 0.000 1.034 23 W CA -0.530 56.857 57.345 0.069 0.000 1.226 23 W CB 1.641 31.188 29.460 0.145 0.000 1.379 23 W HN 0.496 nan 8.180 nan 0.000 0.466 24 D N 2.164 122.635 120.400 0.118 0.000 2.393 24 D HA 0.208 4.847 4.640 -0.002 0.000 0.232 24 D C -0.657 175.752 176.300 0.180 0.000 1.192 24 D CA 0.098 54.160 54.000 0.103 0.000 0.882 24 D CB 0.380 41.172 40.800 -0.013 0.000 1.038 24 D HN 0.163 nan 8.370 nan 0.000 0.499 25 c N 5.497 124.253 118.600 0.261 0.000 2.135 25 c HA 0.285 4.854 4.570 -0.002 0.000 0.345 25 c C 0.714 175.103 174.090 0.499 0.000 1.067 25 c CA -0.901 55.657 56.329 0.380 0.000 1.517 25 c CB -1.383 41.405 42.510 0.464 0.000 1.923 25 c HN 0.479 nan 8.230 nan 0.000 0.466 26 K N 1.675 122.337 120.400 0.437 0.000 2.280 26 K HA 0.705 5.024 4.320 -0.002 0.000 0.234 26 K C -0.940 175.850 176.600 0.315 0.000 1.028 26 K CA -0.827 55.701 56.287 0.402 0.000 0.882 26 K CB 1.719 34.399 32.500 0.300 0.000 1.194 26 K HN 0.326 nan 8.250 nan 0.000 0.458 27 K N 0.993 121.425 120.400 0.053 0.000 2.426 27 K HA 0.125 4.444 4.320 -0.002 0.000 0.254 27 K C 0.265 176.710 176.600 -0.259 0.000 0.936 27 K CA -0.566 55.581 56.287 -0.233 0.000 0.801 27 K CB 1.845 33.992 32.500 -0.589 0.000 1.139 27 K HN 0.726 nan 8.250 nan 0.000 0.424 28 K N 2.342 122.311 120.400 -0.718 0.000 2.009 28 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 28 K C 0.136 176.485 176.600 -0.418 0.000 1.049 28 K CA 2.151 57.845 56.287 -0.990 0.000 0.929 28 K CB 0.049 31.766 32.500 -1.305 0.000 0.714 28 K HN 0.762 nan 8.250 nan 0.000 0.440 29 N N -2.020 116.480 118.700 -0.334 0.000 2.934 29 N HA 0.088 4.827 4.740 -0.002 0.000 0.253 29 N C -0.845 174.560 175.510 -0.175 0.000 1.466 29 N CA -0.669 52.258 53.050 -0.205 0.000 0.858 29 N CB 0.520 38.904 38.487 -0.172 0.000 1.459 29 N HN -0.205 nan 8.380 nan 0.000 0.532 30 D N -0.565 119.762 120.400 -0.122 0.000 2.392 30 D HA -0.037 4.602 4.640 -0.002 0.000 0.228 30 D C 0.607 176.854 176.300 -0.089 0.000 1.003 30 D CA 0.772 54.713 54.000 -0.097 0.000 0.917 30 D CB 0.062 40.822 40.800 -0.065 0.000 0.890 30 D HN 0.443 nan 8.370 nan 0.000 0.532 31 R N -0.192 120.247 120.500 -0.101 0.000 2.312 31 R HA 0.143 4.482 4.340 -0.002 0.000 0.205 31 R C 0.734 176.976 176.300 -0.097 0.000 0.904 31 R CA 0.022 56.071 56.100 -0.085 0.000 1.052 31 R CB 0.680 30.933 30.300 -0.079 0.000 1.014 31 R HN -0.073 nan 8.270 nan 0.000 0.503 32 S N -0.286 115.333 115.700 -0.135 0.000 2.748 32 S HA 0.393 4.863 4.470 -0.002 0.000 0.299 32 S C -0.374 174.153 174.600 -0.120 0.000 1.119 32 S CA -0.868 57.249 58.200 -0.138 0.000 0.997 32 S CB 1.190 64.261 63.200 -0.214 0.000 1.223 32 S HN 0.092 nan 8.310 nan 0.000 0.541 33 N N -1.469 117.178 118.700 -0.088 0.000 2.545 33 N HA 0.477 5.216 4.740 -0.002 0.000 0.289 33 N C -1.604 173.897 175.510 -0.014 0.000 1.279 33 N CA -0.692 52.342 53.050 -0.028 0.000 0.824 33 N CB 0.375 38.882 38.487 0.032 0.000 1.395 33 N HN 0.455 nan 8.380 nan 0.000 0.526 34 Y N 0.142 120.512 120.300 0.117 0.000 2.480 34 Y HA 0.317 4.866 4.550 -0.002 0.000 0.338 34 Y C 0.029 176.017 175.900 0.146 0.000 1.220 34 Y CA 0.118 58.330 58.100 0.187 0.000 1.430 34 Y CB 0.568 39.219 38.460 0.318 0.000 1.311 34 Y HN 0.048 nan 8.280 nan 0.000 0.575 35 V N 2.705 122.845 119.914 0.377 0.000 2.686 35 V HA 0.284 4.403 4.120 -0.002 0.000 0.306 35 V C -0.948 175.324 176.094 0.296 0.000 1.065 35 V CA -1.194 61.281 62.300 0.292 0.000 0.894 35 V CB 1.743 33.774 31.823 0.346 0.000 1.004 35 V HN 0.813 nan 8.190 nan 0.000 0.424 36 c N 6.057 124.804 118.600 0.244 0.000 2.295 36 c HA 0.705 5.274 4.570 -0.002 0.000 0.331 36 c C 0.091 174.340 174.090 0.265 0.000 1.280 36 c CA -0.536 55.950 56.329 0.261 0.000 1.746 36 c CB -0.288 42.339 42.510 0.194 0.000 2.328 36 c HN 0.683 nan 8.230 nan 0.000 0.521 37 I N 6.313 126.912 120.570 0.048 0.000 2.436 37 I HA 0.362 4.531 4.170 -0.002 0.000 0.289 37 I C -2.126 173.559 176.117 -0.720 0.000 1.010 37 I CA -1.907 59.134 61.300 -0.431 0.000 1.098 37 I CB 2.179 39.984 38.000 -0.326 0.000 1.266 37 I HN 0.403 nan 8.210 nan 0.000 0.434 38 P HA 0.036 nan 4.420 nan 0.000 0.271 38 P C -0.140 176.598 177.300 -0.935 0.000 1.216 38 P CA 0.006 61.999 63.100 -1.845 0.000 0.776 38 P CB 1.245 31.612 31.700 -2.221 0.000 0.881 39 D N 1.956 121.949 120.400 -0.679 0.000 2.221 39 D HA -0.178 4.461 4.640 -0.002 0.000 0.204 39 D C 1.994 178.108 176.300 -0.310 0.000 0.982 39 D CA 1.059 54.843 54.000 -0.361 0.000 0.857 39 D CB -0.198 40.473 40.800 -0.215 0.000 0.934 39 D HN 0.338 nan 8.370 nan 0.000 0.475 40 R N -0.152 120.127 120.500 -0.368 0.000 2.081 40 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 40 R C 2.140 178.297 176.300 -0.239 0.000 1.131 40 R CA 1.293 57.245 56.100 -0.246 0.000 0.960 40 R CB -0.033 30.133 30.300 -0.223 0.000 0.856 40 R HN 0.002 nan 8.270 nan 0.000 0.436 41 R N 1.003 121.295 120.500 -0.347 0.000 2.062 41 R HA -0.028 4.311 4.340 -0.002 0.000 0.229 41 R C 2.072 178.249 176.300 -0.205 0.000 1.128 41 R CA 1.410 57.355 56.100 -0.259 0.000 0.960 41 R CB -0.724 29.377 30.300 -0.331 0.000 0.855 41 R HN 0.222 nan 8.270 nan 0.000 0.432 42 I N 1.170 121.591 120.570 -0.247 0.000 2.236 42 I HA -0.272 3.897 4.170 -0.002 0.000 0.249 42 I C 1.425 177.477 176.117 -0.109 0.000 1.102 42 I CA 1.692 62.886 61.300 -0.176 0.000 1.365 42 I CB -0.865 37.029 38.000 -0.177 0.000 1.051 42 I HN 0.420 nan 8.210 nan 0.000 0.420 43 Q N -0.117 119.617 119.800 -0.109 0.000 2.220 43 Q HA 0.107 4.446 4.340 -0.002 0.000 0.205 43 Q C 0.281 176.251 176.000 -0.050 0.000 0.865 43 Q CA -0.503 55.266 55.803 -0.057 0.000 0.960 43 Q CB 0.452 29.161 28.738 -0.048 0.000 1.097 43 Q HN 0.216 nan 8.270 nan 0.000 0.493 44 L N 1.019 122.187 121.223 -0.092 0.000 2.578 44 L HA -0.056 4.283 4.340 -0.002 0.000 0.279 44 L C -0.262 176.575 176.870 -0.054 0.000 1.227 44 L CA 0.311 55.072 54.840 -0.132 0.000 0.900 44 L CB 0.547 42.456 42.059 -0.251 0.000 1.144 44 L HN 0.208 nan 8.230 nan 0.000 0.496 45 c N 7.332 125.944 118.600 0.020 0.000 2.619 45 c HA 0.325 4.895 4.570 -0.002 0.000 0.389 45 c C 1.380 175.532 174.090 0.103 0.000 1.314 45 c CA -0.033 56.341 56.329 0.076 0.000 1.678 45 c CB -2.105 40.481 42.510 0.127 0.000 2.398 45 c HN 0.848 nan 8.230 nan 0.000 0.582 46 I N 3.631 124.205 120.570 0.007 0.000 4.620 46 I HA 0.177 4.346 4.170 -0.002 0.000 0.347 46 I C 1.298 177.317 176.117 -0.162 0.000 1.302 46 I CA 0.082 61.360 61.300 -0.037 0.000 1.277 46 I CB -0.494 37.495 38.000 -0.019 0.000 1.566 46 I HN 0.392 nan 8.210 nan 0.000 0.547 47 V N 4.470 124.215 119.914 -0.282 0.000 2.370 47 V HA -0.344 3.775 4.120 -0.002 0.000 0.252 47 V C 2.549 178.398 176.094 -0.409 0.000 1.068 47 V CA 3.125 65.062 62.300 -0.605 0.000 1.061 47 V CB -0.757 30.685 31.823 -0.635 0.000 0.656 47 V HN 0.850 nan 8.190 nan 0.000 0.455 48 N N -0.073 118.466 118.700 -0.268 0.000 2.244 48 N HA -0.141 4.598 4.740 -0.002 0.000 0.183 48 N C 1.587 176.959 175.510 -0.230 0.000 1.016 48 N CA 1.650 54.538 53.050 -0.269 0.000 0.866 48 N CB -0.806 37.513 38.487 -0.280 0.000 0.980 48 N HN 0.419 nan 8.380 nan 0.000 0.430 49 L N 0.582 121.710 121.223 -0.159 0.000 2.201 49 L HA 0.106 4.445 4.340 -0.002 0.000 0.212 49 L C 2.387 179.250 176.870 -0.010 0.000 1.105 49 L CA 1.119 55.927 54.840 -0.055 0.000 0.775 49 L CB -1.234 40.746 42.059 -0.131 0.000 0.913 49 L HN 0.387 nan 8.230 nan 0.000 0.440 50 A N -1.951 120.829 122.820 -0.066 0.000 2.115 50 A HA 0.128 4.447 4.320 -0.002 0.000 0.211 50 A C 2.005 179.592 177.584 0.006 0.000 1.169 50 A CA 0.420 52.467 52.037 0.016 0.000 0.787 50 A CB 0.013 19.078 19.000 0.108 0.000 0.858 50 A HN 0.197 nan 8.150 nan 0.000 0.474 51 I N -0.088 120.430 120.570 -0.086 0.000 2.947 51 I HA 0.210 4.380 4.170 -0.002 0.000 0.263 51 I C 0.655 176.738 176.117 -0.057 0.000 1.130 51 I CA 0.396 61.658 61.300 -0.063 0.000 1.448 51 I CB -0.701 37.227 38.000 -0.121 0.000 1.222 51 I HN 0.112 nan 8.210 nan 0.000 0.453 52 I N 2.282 122.789 120.570 -0.106 0.000 2.556 52 I HA -0.007 4.162 4.170 -0.002 0.000 0.284 52 I C 1.046 177.140 176.117 -0.038 0.000 1.114 52 I CA 0.025 61.262 61.300 -0.105 0.000 1.418 52 I CB 0.218 38.078 38.000 -0.234 0.000 1.394 52 I HN 0.063 nan 8.210 nan 0.000 0.552 53 K N 4.958 125.329 120.400 -0.048 0.000 2.472 53 K HA 0.102 4.421 4.320 -0.002 0.000 0.280 53 K C -0.735 175.793 176.600 -0.120 0.000 1.028 53 K CA 0.540 56.785 56.287 -0.070 0.000 1.045 53 K CB 0.335 32.764 32.500 -0.118 0.000 0.902 53 K HN 0.641 nan 8.250 nan 0.000 0.478 54 T N 4.653 119.161 114.554 -0.076 0.000 2.991 54 T HA 0.250 4.599 4.350 -0.002 0.000 0.303 54 T C -0.268 174.454 174.700 0.036 0.000 1.015 54 T CA -0.601 61.461 62.100 -0.063 0.000 1.007 54 T CB 0.589 69.518 68.868 0.101 0.000 1.034 54 T HN 0.404 nan 8.240 nan 0.000 0.446 55 Y N 1.347 121.644 120.300 -0.005 0.000 2.479 55 Y HA 0.218 4.767 4.550 -0.001 0.000 0.283 55 Y C 1.934 177.780 175.900 -0.091 0.000 1.109 55 Y CA -0.222 57.854 58.100 -0.041 0.000 1.239 55 Y CB -0.108 38.326 38.460 -0.042 0.000 1.108 55 Y HN 0.635 nan 8.280 nan 0.000 0.548 56 T N -2.609 111.972 114.554 0.045 0.000 2.932 56 T HA 0.344 4.693 4.350 -0.002 0.000 0.289 56 T C 0.783 175.390 174.700 -0.154 0.000 1.039 56 T CA -0.885 61.167 62.100 -0.081 0.000 1.024 56 T CB 2.453 71.282 68.868 -0.065 0.000 1.090 56 T HN -0.018 nan 8.240 nan 0.000 0.496 57 K N 0.391 120.615 120.400 -0.293 0.000 2.148 57 K HA -0.090 4.230 4.320 -0.002 0.000 0.204 57 K C 1.878 178.472 176.600 -0.010 0.000 1.050 57 K CA 1.372 57.417 56.287 -0.403 0.000 0.942 57 K CB -0.084 31.947 32.500 -0.782 0.000 0.724 57 K HN 0.606 nan 8.250 nan 0.000 0.446 58 E N 0.368 120.551 120.200 -0.027 0.000 2.051 58 E HA -0.116 4.233 4.350 -0.002 0.000 0.192 58 E C 2.006 178.575 176.600 -0.051 0.000 0.991 58 E CA 1.525 57.932 56.400 0.011 0.000 0.799 58 E CB -0.559 29.127 29.700 -0.024 0.000 0.748 58 E HN 0.150 nan 8.360 nan 0.000 0.449 59 T N 0.533 115.023 114.554 -0.107 0.000 2.867 59 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 59 T C 1.720 176.198 174.700 -0.369 0.000 1.057 59 T CA 1.274 63.224 62.100 -0.250 0.000 1.136 59 T CB -0.180 68.541 68.868 -0.245 0.000 0.874 59 T HN 0.052 nan 8.240 nan 0.000 0.466 60 M N 1.764 121.315 119.600 -0.082 0.000 2.175 60 M HA 0.048 4.527 4.480 -0.002 0.000 0.264 60 M C 2.070 178.568 176.300 0.329 0.000 1.063 60 M CA 1.559 56.965 55.300 0.176 0.000 1.119 60 M CB -0.305 32.505 32.600 0.349 0.000 1.377 60 M HN 0.083 nan 8.290 nan 0.000 0.415 61 K N -0.491 120.024 120.400 0.191 0.000 2.097 61 K HA -0.203 4.117 4.320 -0.002 0.000 0.206 61 K C 1.266 177.677 176.600 -0.315 0.000 1.049 61 K CA 1.980 57.999 56.287 -0.447 0.000 0.933 61 K CB -0.386 31.664 32.500 -0.748 0.000 0.717 61 K HN 0.321 nan 8.250 nan 0.000 0.442 62 D N 0.372 120.665 120.400 -0.178 0.000 2.144 62 D HA -0.144 4.495 4.640 -0.002 0.000 0.200 62 D C 1.936 178.266 176.300 0.051 0.000 0.978 62 D CA 1.000 54.941 54.000 -0.098 0.000 0.833 62 D CB -0.286 40.447 40.800 -0.113 0.000 0.961 62 D HN 0.396 nan 8.370 nan 0.000 0.470 63 H N -0.314 118.801 119.070 0.075 0.000 2.389 63 H HA -0.037 4.519 4.556 -0.001 0.000 0.299 63 H C 2.066 177.430 175.328 0.060 0.000 1.081 63 H CA 0.427 56.509 56.048 0.055 0.000 1.345 63 H CB -0.782 29.008 29.762 0.048 0.000 1.393 63 H HN 0.178 nan 8.280 nan 0.000 0.520 64 F N 0.611 120.641 119.950 0.133 0.000 2.126 64 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 64 F C 2.584 178.357 175.800 -0.046 0.000 1.096 64 F CA 1.040 59.084 58.000 0.072 0.000 1.255 64 F CB -0.428 38.694 39.000 0.205 0.000 0.997 64 F HN 0.046 nan 8.300 nan 0.000 0.479 65 I N -0.441 120.249 120.570 0.200 0.000 2.142 65 I HA -0.258 3.911 4.170 -0.002 0.000 0.240 65 I C 2.386 178.543 176.117 0.066 0.000 1.078 65 I CA 1.184 62.556 61.300 0.121 0.000 1.343 65 I CB -0.464 37.592 38.000 0.094 0.000 1.046 65 I HN 0.048 nan 8.210 nan 0.000 0.405 66 E N 0.967 121.211 120.200 0.073 0.000 2.118 66 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 66 E C 2.256 178.878 176.600 0.038 0.000 0.992 66 E CA 1.539 57.973 56.400 0.057 0.000 0.804 66 E CB -0.395 29.347 29.700 0.069 0.000 0.741 66 E HN 0.525 nan 8.360 nan 0.000 0.458 67 A N 1.488 124.317 122.820 0.015 0.000 1.877 67 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 67 A C 2.458 180.078 177.584 0.059 0.000 1.186 67 A CA 2.545 54.593 52.037 0.019 0.000 0.620 67 A CB -0.786 18.207 19.000 -0.013 0.000 0.822 67 A HN 0.375 nan 8.150 nan 0.000 0.443 68 S N 0.059 115.700 115.700 -0.098 0.000 2.383 68 S HA -0.238 4.231 4.470 -0.002 0.000 0.229 68 S C 1.858 176.543 174.600 0.143 0.000 1.030 68 S CA 1.642 59.836 58.200 -0.009 0.000 1.002 68 S CB -0.428 62.698 63.200 -0.123 0.000 0.829 68 S HN 0.605 nan 8.310 nan 0.000 0.467 69 K N 1.305 121.764 120.400 0.098 0.000 2.009 69 K HA -0.111 4.208 4.320 -0.002 0.000 0.210 69 K C 2.348 179.022 176.600 0.123 0.000 1.049 69 K CA 1.695 58.045 56.287 0.106 0.000 0.929 69 K CB -0.244 32.296 32.500 0.067 0.000 0.714 69 K HN 0.359 nan 8.250 nan 0.000 0.440 70 K N 1.855 122.318 120.400 0.105 0.000 2.057 70 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 70 K C 1.911 178.595 176.600 0.140 0.000 1.049 70 K CA 1.900 58.248 56.287 0.102 0.000 0.931 70 K CB -0.225 32.319 32.500 0.072 0.000 0.714 70 K HN 0.049 nan 8.250 nan 0.000 0.440 71 E N 0.116 120.427 120.200 0.185 0.000 2.058 71 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 71 E C 1.980 178.705 176.600 0.210 0.000 0.997 71 E CA 1.838 58.366 56.400 0.213 0.000 0.801 71 E CB -0.758 29.146 29.700 0.340 0.000 0.746 71 E HN 0.296 nan 8.360 nan 0.000 0.450 72 S N -0.566 115.277 115.700 0.239 0.000 2.353 72 S HA -0.304 4.166 4.470 -0.002 0.000 0.222 72 S C 2.018 176.830 174.600 0.353 0.000 1.035 72 S CA 1.804 60.176 58.200 0.287 0.000 1.025 72 S CB -0.453 62.939 63.200 0.321 0.000 0.902 72 S HN 0.478 nan 8.310 nan 0.000 0.440 73 Q N 0.124 120.098 119.800 0.289 0.000 1.967 73 Q HA -0.169 4.170 4.340 -0.002 0.000 0.210 73 Q C 2.248 178.360 176.000 0.186 0.000 1.005 73 Q CA 2.308 58.251 55.803 0.233 0.000 0.862 73 Q CB -0.388 28.433 28.738 0.138 0.000 0.939 73 Q HN 0.602 nan 8.270 nan 0.000 0.417 74 L N 0.439 121.749 121.223 0.145 0.000 2.187 74 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 74 L C 2.349 179.295 176.870 0.126 0.000 1.100 74 L CA 0.639 55.545 54.840 0.110 0.000 0.765 74 L CB -0.363 41.748 42.059 0.086 0.000 0.904 74 L HN 0.352 nan 8.230 nan 0.000 0.437 75 L N -0.828 120.504 121.223 0.181 0.000 2.291 75 L HA -0.183 4.156 4.340 -0.002 0.000 0.214 75 L C 2.439 179.522 176.870 0.354 0.000 1.120 75 L CA 0.491 55.459 54.840 0.212 0.000 0.799 75 L CB -0.204 41.939 42.059 0.140 0.000 0.925 75 L HN 0.288 nan 8.230 nan 0.000 0.446 76 L N 0.034 121.439 121.223 0.304 0.000 2.023 76 L HA -0.151 4.188 4.340 -0.002 0.000 0.205 76 L C 2.481 179.288 176.870 -0.106 0.000 1.073 76 L CA 1.738 56.514 54.840 -0.107 0.000 0.745 76 L CB -0.401 41.491 42.059 -0.278 0.000 0.900 76 L HN 0.029 nan 8.230 nan 0.000 0.435 77 K N -0.279 120.109 120.400 -0.019 0.000 2.211 77 K HA -0.256 4.063 4.320 -0.002 0.000 0.204 77 K C 2.145 178.742 176.600 -0.006 0.000 1.047 77 K CA 1.551 57.825 56.287 -0.020 0.000 0.935 77 K CB -0.224 32.283 32.500 0.011 0.000 0.728 77 K HN 0.348 nan 8.250 nan 0.000 0.452 78 K N 1.443 121.861 120.400 0.031 0.000 2.057 78 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 78 K C 1.174 177.790 176.600 0.027 0.000 1.050 78 K CA 1.361 57.670 56.287 0.038 0.000 0.935 78 K CB -0.037 32.502 32.500 0.064 0.000 0.715 78 K HN -0.051 nan 8.250 nan 0.000 0.439 79 N N 1.932 120.650 118.700 0.030 0.000 2.509 79 N HA -0.033 4.706 4.740 -0.002 0.000 0.239 79 N C -1.074 174.396 175.510 -0.068 0.000 1.215 79 N CA 0.296 53.349 53.050 0.005 0.000 0.882 79 N CB -0.119 38.397 38.487 0.048 0.000 1.189 79 N HN 0.128 nan 8.380 nan 0.000 0.490 80 D N 1.019 121.388 120.400 -0.052 0.000 2.702 80 D HA -0.275 4.365 4.640 -0.002 0.000 0.233 80 D C -0.177 176.063 176.300 -0.101 0.000 1.164 80 D CA 0.481 54.447 54.000 -0.057 0.000 0.638 80 D CB -1.015 39.765 40.800 -0.034 0.000 1.041 80 D HN 0.505 nan 8.370 nan 0.000 0.422 81 N N -1.686 116.912 118.700 -0.170 0.000 2.809 81 N HA -0.235 4.504 4.740 -0.002 0.000 0.244 81 N C 0.550 175.847 175.510 -0.355 0.000 1.018 81 N CA 1.672 54.565 53.050 -0.263 0.000 0.917 81 N CB -0.554 37.861 38.487 -0.121 0.000 1.130 81 N HN 0.578 nan 8.380 nan 0.000 0.591 82 K N -0.574 119.662 120.400 -0.273 0.000 2.284 82 K HA 0.134 4.454 4.320 -0.002 0.000 0.243 82 K C 0.230 176.582 176.600 -0.412 0.000 1.075 82 K CA 0.293 56.475 56.287 -0.175 0.000 0.868 82 K CB 0.132 32.593 32.500 -0.064 0.000 1.157 82 K HN 0.102 nan 8.250 nan 0.000 0.512 83 Y N 0.200 120.431 120.300 -0.115 0.000 2.811 83 Y HA 0.074 4.623 4.550 -0.001 0.000 0.245 83 Y C -0.227 175.689 175.900 0.026 0.000 1.041 83 Y CA -0.821 57.205 58.100 -0.123 0.000 1.110 83 Y CB 0.152 38.544 38.460 -0.115 0.000 1.212 83 Y HN 0.548 nan 8.280 nan 0.000 0.635 84 N N -1.099 117.697 118.700 0.161 0.000 2.476 84 N HA 0.080 4.819 4.740 -0.002 0.000 0.287 84 N C 1.376 176.997 175.510 0.186 0.000 1.262 84 N CA 0.413 53.556 53.050 0.154 0.000 0.980 84 N CB 0.478 39.025 38.487 0.100 0.000 1.163 84 N HN 0.088 nan 8.380 nan 0.000 0.592 85 S N -0.924 114.860 115.700 0.141 0.000 2.420 85 S HA -0.246 4.223 4.470 -0.002 0.000 0.237 85 S C 1.609 176.288 174.600 0.131 0.000 1.023 85 S CA 1.277 59.556 58.200 0.133 0.000 0.991 85 S CB -0.415 62.844 63.200 0.099 0.000 0.792 85 S HN 0.691 nan 8.310 nan 0.000 0.488 86 K N 0.185 120.662 120.400 0.129 0.000 2.097 86 K HA -0.055 4.264 4.320 -0.002 0.000 0.206 86 K C 1.820 178.506 176.600 0.144 0.000 1.049 86 K CA 1.485 57.842 56.287 0.117 0.000 0.933 86 K CB -0.312 32.247 32.500 0.098 0.000 0.717 86 K HN 0.464 nan 8.250 nan 0.000 0.442 87 F N 0.356 120.318 119.950 0.020 0.000 2.187 87 F HA -0.157 4.369 4.527 -0.002 0.000 0.295 87 F C 2.305 178.133 175.800 0.045 0.000 1.091 87 F CA 1.047 59.044 58.000 -0.004 0.000 1.308 87 F CB -0.722 38.230 39.000 -0.080 0.000 1.030 87 F HN 0.142 nan 8.300 nan 0.000 0.487 88 c N 1.325 119.969 118.600 0.074 0.000 2.413 88 c HA -0.193 4.376 4.570 -0.002 0.000 0.276 88 c C 2.683 176.777 174.090 0.006 0.000 1.248 88 c CA 1.953 58.293 56.329 0.019 0.000 1.742 88 c CB -1.666 40.938 42.510 0.157 0.000 2.017 88 c HN 0.572 nan 8.230 nan 0.000 0.481 89 N N 1.268 119.996 118.700 0.047 0.000 2.149 89 N HA -0.105 4.634 4.740 -0.002 0.000 0.188 89 N C 1.267 176.808 175.510 0.052 0.000 1.019 89 N CA 1.831 54.926 53.050 0.076 0.000 0.857 89 N CB -0.563 37.982 38.487 0.098 0.000 0.997 89 N HN 0.567 nan 8.380 nan 0.000 0.426 90 D N -0.023 120.360 120.400 -0.029 0.000 2.178 90 D HA -0.024 4.615 4.640 -0.002 0.000 0.202 90 D C 1.966 178.240 176.300 -0.044 0.000 0.974 90 D CA 0.434 54.405 54.000 -0.048 0.000 0.841 90 D CB -0.101 40.640 40.800 -0.097 0.000 0.953 90 D HN 0.242 nan 8.370 nan 0.000 0.478 91 L N 0.360 121.501 121.223 -0.136 0.000 2.072 91 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 91 L C 2.342 179.421 176.870 0.348 0.000 1.079 91 L CA 0.923 55.789 54.840 0.043 0.000 0.752 91 L CB -0.165 41.837 42.059 -0.095 0.000 0.906 91 L HN -0.046 nan 8.230 nan 0.000 0.436 92 K N -0.072 120.486 120.400 0.264 0.000 2.057 92 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 92 K C 1.824 178.593 176.600 0.282 0.000 1.049 92 K CA 1.219 57.631 56.287 0.208 0.000 0.931 92 K CB -0.169 32.396 32.500 0.108 0.000 0.714 92 K HN 0.334 nan 8.250 nan 0.000 0.440 93 N N 0.309 119.151 118.700 0.236 0.000 2.250 93 N HA -0.043 4.696 4.740 -0.002 0.000 0.181 93 N C 1.817 177.470 175.510 0.238 0.000 1.017 93 N CA 0.822 54.024 53.050 0.253 0.000 0.866 93 N CB -0.025 38.592 38.487 0.215 0.000 0.985 93 N HN -0.003 nan 8.380 nan 0.000 0.429 94 S N 0.803 116.625 115.700 0.203 0.000 2.368 94 S HA -0.056 4.413 4.470 -0.002 0.000 0.224 94 S C 1.666 176.427 174.600 0.269 0.000 1.029 94 S CA 0.456 58.738 58.200 0.136 0.000 0.988 94 S CB -0.275 63.002 63.200 0.127 0.000 0.838 94 S HN 0.418 nan 8.310 nan 0.000 0.462 95 F N 2.210 122.364 119.950 0.341 0.000 2.171 95 F HA -0.052 4.474 4.527 -0.002 0.000 0.300 95 F C 1.693 177.681 175.800 0.314 0.000 1.090 95 F CA 1.234 59.516 58.000 0.469 0.000 1.293 95 F CB -0.295 38.995 39.000 0.482 0.000 1.013 95 F HN 0.092 nan 8.300 nan 0.000 0.486 96 L N 0.095 121.414 121.223 0.159 0.000 2.093 96 L HA -0.182 4.158 4.340 -0.002 0.000 0.208 96 L C 2.111 178.892 176.870 -0.149 0.000 1.085 96 L CA 1.253 56.055 54.840 -0.063 0.000 0.755 96 L CB -0.794 41.381 42.059 0.193 0.000 0.904 96 L HN 0.079 nan 8.230 nan 0.000 0.435 97 D N -0.727 119.708 120.400 0.059 0.000 2.117 97 D HA -0.206 4.433 4.640 -0.002 0.000 0.197 97 D C 2.047 178.285 176.300 -0.102 0.000 0.987 97 D CA 1.333 55.377 54.000 0.074 0.000 0.829 97 D CB -0.175 40.672 40.800 0.077 0.000 0.961 97 D HN 0.225 nan 8.370 nan 0.000 0.460 98 Y N 1.016 121.243 120.300 -0.121 0.000 2.165 98 Y HA -0.105 4.444 4.550 -0.002 0.000 0.286 98 Y C 2.601 178.138 175.900 -0.604 0.000 1.155 98 Y CA 1.470 59.519 58.100 -0.087 0.000 1.164 98 Y CB -0.816 37.690 38.460 0.077 0.000 0.978 98 Y HN 0.011 nan 8.280 nan 0.000 0.513 99 G N -1.397 106.710 108.800 -1.155 0.000 2.408 99 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 99 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 99 G C 1.446 175.560 174.900 -1.310 0.000 1.150 99 G CA 0.969 44.649 45.100 -2.366 0.000 0.776 99 G HN 0.405 nan 8.290 nan 0.000 0.542 100 H N -0.473 118.244 119.070 -0.588 0.000 2.423 100 H HA 0.014 4.569 4.556 -0.002 0.000 0.297 100 H C 2.453 177.631 175.328 -0.249 0.000 1.075 100 H CA 1.093 56.917 56.048 -0.373 0.000 1.342 100 H CB -0.177 29.410 29.762 -0.291 0.000 1.395 100 H HN 0.305 nan 8.280 nan 0.000 0.530 101 L N 0.985 122.174 121.223 -0.058 0.000 2.023 101 L HA 0.006 4.345 4.340 -0.002 0.000 0.205 101 L C 2.565 179.523 176.870 0.147 0.000 1.073 101 L CA 1.824 56.732 54.840 0.113 0.000 0.745 101 L CB -1.036 41.179 42.059 0.259 0.000 0.900 101 L HN 0.135 nan 8.230 nan 0.000 0.435 102 A N -0.607 122.208 122.820 -0.009 0.000 1.948 102 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 102 A C 2.238 179.819 177.584 -0.006 0.000 1.177 102 A CA 2.338 54.331 52.037 -0.073 0.000 0.636 102 A CB -0.630 17.924 19.000 -0.744 0.000 0.815 102 A HN 0.573 nan 8.150 nan 0.000 0.449 103 M N -1.919 117.547 119.600 -0.223 0.000 2.558 103 M HA 0.136 4.615 4.480 -0.002 0.000 0.255 103 M C 1.440 177.688 176.300 -0.086 0.000 1.113 103 M CA 0.861 56.075 55.300 -0.143 0.000 1.097 103 M CB 0.135 32.604 32.600 -0.219 0.000 1.426 103 M HN 0.677 nan 8.290 nan 0.000 0.488 104 G N 2.020 110.793 108.800 -0.045 0.000 2.157 104 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.248 104 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.248 104 G C -0.001 174.884 174.900 -0.025 0.000 0.979 104 G CA 0.521 45.606 45.100 -0.024 0.000 0.650 104 G HN 0.649 nan 8.290 nan 0.000 0.529 105 N N 0.389 119.069 118.700 -0.034 0.000 2.351 105 N HA 0.330 5.069 4.740 -0.002 0.000 0.254 105 N C -0.280 175.171 175.510 -0.098 0.000 1.241 105 N CA 0.192 53.209 53.050 -0.055 0.000 0.883 105 N CB 0.586 39.034 38.487 -0.065 0.000 1.202 105 N HN 0.359 nan 8.380 nan 0.000 0.512 106 D N 0.328 120.696 120.400 -0.052 0.000 2.389 106 D HA 0.095 4.734 4.640 -0.002 0.000 0.247 106 D C 0.960 177.223 176.300 -0.062 0.000 1.128 106 D CA 0.010 53.963 54.000 -0.079 0.000 0.884 106 D CB 0.882 41.694 40.800 0.020 0.000 1.194 106 D HN 0.140 nan 8.370 nan 0.000 0.441 107 M N 1.379 120.900 119.600 -0.132 0.000 2.558 107 M HA 0.038 4.517 4.480 -0.002 0.000 0.255 107 M C 0.483 176.870 176.300 0.146 0.000 1.113 107 M CA 0.086 55.393 55.300 0.012 0.000 1.097 107 M CB 0.005 32.569 32.600 -0.060 0.000 1.426 107 M HN 0.450 nan 8.290 nan 0.000 0.488 108 D N 0.492 120.953 120.400 0.102 0.000 2.377 108 D HA 0.315 4.954 4.640 -0.002 0.000 0.245 108 D C -0.679 175.568 176.300 -0.089 0.000 1.196 108 D CA 0.178 54.095 54.000 -0.138 0.000 0.962 108 D CB 0.685 41.441 40.800 -0.072 0.000 1.127 108 D HN 0.053 nan 8.370 nan 0.000 0.471 109 F N -2.029 117.953 119.950 0.053 0.000 2.773 109 F HA 0.664 5.190 4.527 -0.002 0.000 0.314 109 F C -0.017 175.791 175.800 0.014 0.000 1.160 109 F CA -0.575 57.443 58.000 0.031 0.000 0.920 109 F CB 0.607 39.619 39.000 0.020 0.000 1.323 109 F HN 0.669 nan 8.300 nan 0.000 0.457 110 G N 0.050 109.037 108.800 0.311 0.000 2.781 110 G HA2 0.459 4.418 3.960 -0.002 0.000 0.683 110 G HA3 0.459 4.418 3.960 -0.002 0.000 0.683 110 G C 0.447 175.375 174.900 0.048 0.000 1.390 110 G CA 0.277 45.481 45.100 0.173 0.000 0.850 110 G HN 2.964 nan 8.290 nan 0.000 0.557 111 G N -0.057 108.726 108.800 -0.029 0.000 2.684 111 G HA2 -0.224 3.736 3.960 -0.002 0.000 0.332 111 G HA3 -0.224 3.736 3.960 -0.002 0.000 0.332 111 G C 1.052 175.895 174.900 -0.095 0.000 1.306 111 G CA 1.794 46.792 45.100 -0.170 0.000 1.002 111 G HN 1.828 nan 8.290 nan 0.000 0.545 112 Y N 1.155 121.466 120.300 0.018 0.000 2.293 112 Y HA 0.035 4.584 4.550 -0.002 0.000 0.291 112 Y C 3.423 179.338 175.900 0.024 0.000 1.137 112 Y CA 1.433 59.542 58.100 0.015 0.000 1.202 112 Y CB -0.832 37.628 38.460 -0.000 0.000 0.990 112 Y HN 0.331 nan 8.280 nan 0.000 0.537 113 S N -0.613 115.179 115.700 0.154 0.000 2.359 113 S HA -0.207 4.263 4.470 -0.002 0.000 0.224 113 S C 2.161 176.836 174.600 0.125 0.000 1.035 113 S CA 1.956 60.225 58.200 0.114 0.000 1.018 113 S CB -0.639 62.602 63.200 0.068 0.000 0.876 113 S HN 0.497 nan 8.310 nan 0.000 0.448 114 T N 2.030 116.657 114.554 0.121 0.000 2.708 114 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 114 T C 1.847 176.615 174.700 0.114 0.000 1.037 114 T CA 1.251 63.420 62.100 0.115 0.000 1.146 114 T CB -0.218 68.710 68.868 0.099 0.000 0.865 114 T HN 0.364 nan 8.240 nan 0.000 0.435 115 K N 0.881 121.357 120.400 0.127 0.000 2.026 115 K HA -0.008 4.311 4.320 -0.002 0.000 0.208 115 K C 2.642 179.323 176.600 0.135 0.000 1.048 115 K CA 1.208 57.575 56.287 0.134 0.000 0.929 115 K CB -0.308 32.295 32.500 0.172 0.000 0.713 115 K HN 0.272 nan 8.250 nan 0.000 0.439 116 A N 1.403 124.310 122.820 0.144 0.000 1.908 116 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 116 A C 2.083 179.766 177.584 0.165 0.000 1.181 116 A CA 1.944 54.063 52.037 0.137 0.000 0.627 116 A CB -0.478 18.587 19.000 0.108 0.000 0.818 116 A HN 0.294 nan 8.150 nan 0.000 0.445 117 E N 0.756 121.046 120.200 0.150 0.000 2.077 117 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 117 E C 1.761 178.438 176.600 0.129 0.000 0.989 117 E CA 1.820 58.306 56.400 0.143 0.000 0.800 117 E CB -0.358 29.413 29.700 0.117 0.000 0.746 117 E HN 0.545 nan 8.360 nan 0.000 0.452 118 N N 0.356 119.125 118.700 0.115 0.000 2.188 118 N HA -0.139 4.600 4.740 -0.002 0.000 0.184 118 N C 1.569 177.149 175.510 0.118 0.000 1.018 118 N CA 1.291 54.402 53.050 0.103 0.000 0.858 118 N CB -0.304 38.236 38.487 0.087 0.000 0.989 118 N HN 0.213 nan 8.380 nan 0.000 0.426 119 K N 0.820 121.300 120.400 0.133 0.000 2.057 119 K HA 0.001 4.320 4.320 -0.002 0.000 0.207 119 K C 1.941 178.645 176.600 0.173 0.000 1.049 119 K CA 0.879 57.251 56.287 0.143 0.000 0.931 119 K CB -0.097 32.489 32.500 0.144 0.000 0.714 119 K HN 0.083 nan 8.250 nan 0.000 0.440 120 I N 0.898 121.597 120.570 0.215 0.000 2.226 120 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 120 I C 2.495 178.763 176.117 0.252 0.000 1.100 120 I CA 1.355 62.814 61.300 0.266 0.000 1.374 120 I CB -0.256 37.926 38.000 0.303 0.000 1.057 120 I HN 0.310 nan 8.210 nan 0.000 0.413 121 Q N 0.512 120.412 119.800 0.167 0.000 2.096 121 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 121 Q C 2.124 178.219 176.000 0.158 0.000 0.982 121 Q CA 1.717 57.606 55.803 0.144 0.000 0.850 121 Q CB -0.094 28.701 28.738 0.094 0.000 0.901 121 Q HN 0.530 nan 8.270 nan 0.000 0.422 122 E N -0.355 119.922 120.200 0.128 0.000 2.110 122 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 122 E C 1.991 178.637 176.600 0.077 0.000 0.988 122 E CA 1.230 57.688 56.400 0.096 0.000 0.804 122 E CB 0.073 29.827 29.700 0.089 0.000 0.745 122 E HN 0.110 nan 8.360 nan 0.000 0.458 123 V N 0.293 120.258 119.914 0.085 0.000 2.453 123 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 123 V C 1.728 177.739 176.094 -0.138 0.000 1.048 123 V CA 1.443 63.725 62.300 -0.030 0.000 1.049 123 V CB -0.372 31.414 31.823 -0.062 0.000 0.672 123 V HN 0.218 nan 8.190 nan 0.000 0.457 124 F N 0.041 119.939 119.950 -0.087 0.000 2.186 124 F HA -0.080 4.446 4.527 -0.002 0.000 0.299 124 F C 2.413 178.223 175.800 0.016 0.000 1.090 124 F CA 1.184 59.167 58.000 -0.028 0.000 1.307 124 F CB -0.120 38.880 39.000 -0.000 0.000 1.019 124 F HN -0.003 nan 8.300 nan 0.000 0.489 125 K N 0.068 120.555 120.400 0.145 0.000 2.148 125 K HA -0.013 4.306 4.320 -0.002 0.000 0.204 125 K C 2.337 178.928 176.600 -0.017 0.000 1.050 125 K CA 1.075 57.411 56.287 0.081 0.000 0.942 125 K CB -1.251 31.293 32.500 0.073 0.000 0.724 125 K HN 0.324 nan 8.250 nan 0.000 0.446 126 G N 0.668 109.431 108.800 -0.061 0.000 2.443 126 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.219 126 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.219 126 G C 1.526 176.300 174.900 -0.209 0.000 1.131 126 G CA 0.999 46.029 45.100 -0.116 0.000 0.775 126 G HN 0.377 nan 8.290 nan 0.000 0.547 127 A N -0.852 121.770 122.820 -0.329 0.000 2.044 127 A HA 0.234 4.553 4.320 -0.002 0.000 0.213 127 A C 1.783 178.919 177.584 -0.747 0.000 1.169 127 A CA 0.695 52.385 52.037 -0.577 0.000 0.724 127 A CB -0.024 18.478 19.000 -0.830 0.000 0.840 127 A HN 0.423 nan 8.150 nan 0.000 0.463 128 H N -1.014 117.911 119.070 -0.241 0.000 3.058 128 H HA 0.342 4.897 4.556 -0.002 0.000 0.266 128 H C 1.140 176.418 175.328 -0.083 0.000 1.135 128 H CA 0.377 56.286 56.048 -0.233 0.000 1.174 128 H CB 0.363 29.908 29.762 -0.361 0.000 1.581 128 H HN 0.601 nan 8.280 nan 0.000 0.553 129 G N 1.896 110.707 108.800 0.019 0.000 2.829 129 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.628 129 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.628 129 G C -0.285 174.656 174.900 0.069 0.000 1.412 129 G CA -0.744 44.375 45.100 0.032 0.000 0.864 129 G HN 0.203 nan 8.290 nan 0.000 0.544 130 E N 0.576 120.807 120.200 0.051 0.000 1.855 130 E HA 0.203 4.552 4.350 -0.002 0.000 0.259 130 E C 1.179 177.821 176.600 0.069 0.000 1.229 130 E CA 0.804 57.237 56.400 0.056 0.000 1.042 130 E CB -0.720 29.002 29.700 0.038 0.000 1.079 130 E HN 0.712 nan 8.360 nan 0.000 0.434 131 I N -2.128 118.497 120.570 0.092 0.000 3.170 131 I HA 0.477 4.646 4.170 -0.002 0.000 0.312 131 I C 0.496 176.666 176.117 0.089 0.000 1.085 131 I CA -1.310 60.050 61.300 0.099 0.000 0.999 131 I CB 1.627 39.711 38.000 0.140 0.000 1.233 131 I HN 0.056 nan 8.210 nan 0.000 0.467 132 S N 0.530 116.281 115.700 0.085 0.000 2.559 132 S HA -0.055 4.414 4.470 -0.002 0.000 0.282 132 S C 0.848 175.495 174.600 0.078 0.000 1.336 132 S CA 0.401 58.648 58.200 0.079 0.000 1.037 132 S CB 0.747 64.004 63.200 0.095 0.000 0.853 132 S HN 0.913 nan 8.310 nan 0.000 0.523 133 E N 0.542 120.783 120.200 0.068 0.000 2.153 133 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 133 E C 1.774 178.400 176.600 0.043 0.000 0.988 133 E CA 1.358 57.788 56.400 0.049 0.000 0.811 133 E CB -0.228 29.495 29.700 0.039 0.000 0.746 133 E HN 0.968 nan 8.360 nan 0.000 0.466 134 H N 0.822 119.882 119.070 -0.016 0.000 2.353 134 H HA -0.067 4.488 4.556 -0.002 0.000 0.300 134 H C 1.770 177.062 175.328 -0.059 0.000 1.090 134 H CA 2.159 58.183 56.048 -0.039 0.000 1.327 134 H CB 0.194 29.932 29.762 -0.040 0.000 1.383 134 H HN 0.002 nan 8.280 nan 0.000 0.508 135 K N -0.131 120.167 120.400 -0.168 0.000 2.057 135 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 135 K C 2.158 178.668 176.600 -0.150 0.000 1.050 135 K CA 1.150 57.288 56.287 -0.248 0.000 0.935 135 K CB 0.153 32.638 32.500 -0.025 0.000 0.715 135 K HN 0.253 nan 8.250 nan 0.000 0.439 136 I N 2.022 122.606 120.570 0.023 0.000 2.179 136 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 136 I C 2.027 178.108 176.117 -0.059 0.000 1.088 136 I CA 1.610 62.968 61.300 0.098 0.000 1.357 136 I CB -0.797 37.246 38.000 0.072 0.000 1.051 136 I HN 0.186 nan 8.210 nan 0.000 0.409 137 K N 0.538 120.860 120.400 -0.130 0.000 2.044 137 K HA -0.201 4.119 4.320 -0.002 0.000 0.210 137 K C 1.904 178.401 176.600 -0.172 0.000 1.049 137 K CA 1.452 57.646 56.287 -0.156 0.000 0.927 137 K CB -0.180 32.246 32.500 -0.123 0.000 0.713 137 K HN 0.323 nan 8.250 nan 0.000 0.443 138 N N 0.231 118.755 118.700 -0.292 0.000 2.166 138 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 138 N C 1.728 177.125 175.510 -0.187 0.000 1.019 138 N CA 1.207 54.075 53.050 -0.302 0.000 0.856 138 N CB -0.224 37.971 38.487 -0.487 0.000 0.993 138 N HN 0.073 nan 8.380 nan 0.000 0.426 139 F N 1.694 121.581 119.950 -0.106 0.000 2.171 139 F HA 0.003 4.529 4.527 -0.002 0.000 0.300 139 F C 2.448 178.380 175.800 0.220 0.000 1.090 139 F CA 0.795 58.803 58.000 0.013 0.000 1.293 139 F CB -0.235 38.639 39.000 -0.210 0.000 1.013 139 F HN -0.048 nan 8.300 nan 0.000 0.486 140 R N 0.250 120.823 120.500 0.122 0.000 2.081 140 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 140 R C 2.256 178.730 176.300 0.290 0.000 1.131 140 R CA 1.340 57.441 56.100 0.001 0.000 0.960 140 R CB -0.463 29.635 30.300 -0.337 0.000 0.856 140 R HN 0.270 nan 8.270 nan 0.000 0.436 141 K N 1.203 121.690 120.400 0.146 0.000 2.026 141 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 141 K C 1.979 178.703 176.600 0.206 0.000 1.048 141 K CA 1.518 57.894 56.287 0.149 0.000 0.929 141 K CB 0.092 32.621 32.500 0.047 0.000 0.713 141 K HN 0.061 nan 8.250 nan 0.000 0.439 142 K N -0.405 120.124 120.400 0.215 0.000 2.032 142 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 142 K C 1.969 178.763 176.600 0.323 0.000 1.048 142 K CA 1.810 58.231 56.287 0.224 0.000 0.927 142 K CB -0.478 32.171 32.500 0.249 0.000 0.712 142 K HN 0.351 nan 8.250 nan 0.000 0.441 143 W N 1.785 123.259 121.300 0.290 0.000 2.342 143 W HA -0.222 4.437 4.660 -0.002 0.000 0.297 143 W C 1.989 178.716 176.519 0.347 0.000 1.213 143 W CA 1.173 58.745 57.345 0.379 0.000 1.251 143 W CB -0.439 29.386 29.460 0.608 0.000 1.136 143 W HN 0.314 nan 8.180 nan 0.000 0.526 144 W N 1.532 122.760 121.300 -0.121 0.000 2.379 144 W HA -0.236 4.423 4.660 -0.001 0.000 0.307 144 W C 1.675 177.832 176.519 -0.604 0.000 1.200 144 W CA 1.570 58.487 57.345 -0.714 0.000 1.297 144 W CB -0.862 28.292 29.460 -0.510 0.000 1.140 144 W HN -0.182 nan 8.180 nan 0.000 0.507 145 N N 1.071 119.499 118.700 -0.453 0.000 2.205 145 N HA -0.226 4.513 4.740 -0.002 0.000 0.186 145 N C 1.631 176.896 175.510 -0.408 0.000 1.015 145 N CA 1.667 54.415 53.050 -0.504 0.000 0.862 145 N CB -0.778 37.596 38.487 -0.189 0.000 0.986 145 N HN 0.345 nan 8.380 nan 0.000 0.429 146 E N 0.714 120.776 120.200 -0.229 0.000 2.150 146 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 146 E C 1.067 177.609 176.600 -0.096 0.000 0.985 146 E CA 0.764 57.112 56.400 -0.086 0.000 0.814 146 E CB 0.023 29.771 29.700 0.080 0.000 0.752 146 E HN 0.518 nan 8.360 nan 0.000 0.466 147 F N -0.367 119.353 119.950 -0.384 0.000 2.706 147 F HA 0.354 4.880 4.527 -0.002 0.000 0.313 147 F C 1.758 177.289 175.800 -0.450 0.000 1.096 147 F CA -0.378 57.414 58.000 -0.347 0.000 1.219 147 F CB -0.204 38.617 39.000 -0.298 0.000 1.051 147 F HN -0.168 nan 8.300 nan 0.000 0.568 148 R N 1.178 120.988 120.500 -1.150 0.000 2.083 148 R HA -0.168 4.171 4.340 -0.002 0.000 0.237 148 R C 1.326 177.489 176.300 -0.227 0.000 1.137 148 R CA 2.199 57.583 56.100 -1.192 0.000 0.951 148 R CB -1.072 28.239 30.300 -1.647 0.000 0.851 148 R HN 0.410 nan 8.270 nan 0.000 0.434 149 E N 0.957 121.054 120.200 -0.172 0.000 2.085 149 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 149 E C 2.071 178.730 176.600 0.098 0.000 0.994 149 E CA 1.651 58.060 56.400 0.015 0.000 0.801 149 E CB -0.035 29.651 29.700 -0.022 0.000 0.743 149 E HN 0.415 nan 8.360 nan 0.000 0.453 150 K N 0.872 121.310 120.400 0.064 0.000 2.057 150 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 150 K C 2.233 178.931 176.600 0.163 0.000 1.049 150 K CA 0.948 57.297 56.287 0.104 0.000 0.931 150 K CB -0.131 32.434 32.500 0.108 0.000 0.714 150 K HN 0.108 nan 8.250 nan 0.000 0.440 151 L N 0.502 121.870 121.223 0.241 0.000 2.017 151 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 151 L C 2.303 179.409 176.870 0.393 0.000 1.073 151 L CA 1.455 56.492 54.840 0.328 0.000 0.745 151 L CB -0.412 41.895 42.059 0.414 0.000 0.894 151 L HN 0.481 nan 8.230 nan 0.000 0.432 152 W N 1.103 122.539 121.300 0.228 0.000 2.335 152 W HA -0.261 4.398 4.660 -0.002 0.000 0.311 152 W C 1.975 178.508 176.519 0.023 0.000 1.213 152 W CA 1.936 59.301 57.345 0.034 0.000 1.274 152 W CB -0.063 29.197 29.460 -0.333 0.000 1.148 152 W HN 0.274 nan 8.180 nan 0.000 0.498 153 E N 0.203 120.380 120.200 -0.038 0.000 2.268 153 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 153 E C 2.279 178.818 176.600 -0.102 0.000 0.995 153 E CA 0.864 57.163 56.400 -0.168 0.000 0.836 153 E CB -0.293 29.381 29.700 -0.044 0.000 0.763 153 E HN 0.278 nan 8.360 nan 0.000 0.491 154 A N 0.920 123.742 122.820 0.002 0.000 1.968 154 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 154 A C 2.097 179.696 177.584 0.026 0.000 1.169 154 A CA 0.942 52.997 52.037 0.031 0.000 0.638 154 A CB -0.262 18.790 19.000 0.087 0.000 0.812 154 A HN 0.121 nan 8.150 nan 0.000 0.446 155 M N -0.630 118.980 119.600 0.017 0.000 2.254 155 M HA 0.018 4.497 4.480 -0.002 0.000 0.265 155 M C 1.837 178.155 176.300 0.029 0.000 1.066 155 M CA 1.050 56.382 55.300 0.054 0.000 1.123 155 M CB -0.355 32.310 32.600 0.109 0.000 1.388 155 M HN 0.327 nan 8.290 nan 0.000 0.425 156 L N -1.208 119.906 121.223 -0.182 0.000 2.217 156 L HA -0.100 4.239 4.340 -0.002 0.000 0.211 156 L C 2.574 179.465 176.870 0.036 0.000 1.107 156 L CA 0.236 55.014 54.840 -0.104 0.000 0.783 156 L CB -0.725 41.122 42.059 -0.353 0.000 0.919 156 L HN 0.271 nan 8.230 nan 0.000 0.442 157 S N 1.181 116.864 115.700 -0.029 0.000 2.402 157 S HA -0.318 4.151 4.470 -0.002 0.000 0.281 157 S C 1.331 175.884 174.600 -0.078 0.000 1.097 157 S CA 2.422 60.598 58.200 -0.039 0.000 1.368 157 S CB -0.399 62.784 63.200 -0.029 0.000 1.255 157 S HN 0.715 nan 8.310 nan 0.000 0.450 158 E N 0.897 120.989 120.200 -0.180 0.000 2.705 158 E HA 0.040 4.389 4.350 -0.002 0.000 0.272 158 E C -0.548 175.634 176.600 -0.697 0.000 1.528 158 E CA 0.182 56.367 56.400 -0.359 0.000 1.750 158 E CB -0.430 29.062 29.700 -0.346 0.000 1.439 158 E HN 0.562 nan 8.360 nan 0.000 0.449 159 H N 1.204 120.311 119.070 0.062 0.000 2.661 159 H HA 0.150 4.705 4.556 -0.002 0.000 0.243 159 H C -0.606 174.726 175.328 0.006 0.000 1.410 159 H CA -0.581 55.526 56.048 0.099 0.000 1.509 159 H CB 0.608 30.509 29.762 0.233 0.000 1.761 159 H HN 0.220 nan 8.280 nan 0.000 0.576 160 K N 1.555 121.967 120.400 0.019 0.000 2.706 160 K HA 0.057 4.376 4.320 -0.002 0.000 0.217 160 K C 0.061 176.616 176.600 -0.075 0.000 1.019 160 K CA 0.089 56.360 56.287 -0.027 0.000 1.181 160 K CB 0.011 32.486 32.500 -0.042 0.000 0.940 160 K HN 0.361 nan 8.250 nan 0.000 0.491 161 N N 1.247 119.877 118.700 -0.118 0.000 2.703 161 N HA 0.132 4.871 4.740 -0.002 0.000 0.283 161 N C -1.331 174.092 175.510 -0.144 0.000 1.851 161 N CA -0.300 52.616 53.050 -0.223 0.000 0.826 161 N CB 0.296 38.480 38.487 -0.504 0.000 1.239 161 N HN 0.092 nan 8.380 nan 0.000 0.495 162 N N 0.942 119.634 118.700 -0.013 0.000 2.262 162 N HA 0.748 5.487 4.740 -0.002 0.000 0.295 162 N C -1.010 174.533 175.510 0.055 0.000 1.161 162 N CA -0.652 52.439 53.050 0.068 0.000 0.767 162 N CB 2.602 41.164 38.487 0.124 0.000 1.499 162 N HN 0.159 nan 8.380 nan 0.000 0.476 167 K N 2.587 123.132 120.400 0.242 0.000 2.765 167 K HA 0.238 4.557 4.320 -0.002 0.000 0.168 167 K C 0.011 176.832 176.600 0.368 0.000 1.849 167 K CA 0.373 56.800 56.287 0.233 0.000 1.350 167 K CB -0.186 32.388 32.500 0.123 0.000 2.021 167 K HN 0.600 nan 8.250 nan 0.000 0.603 168 N N 2.182 121.025 118.700 0.239 0.000 2.475 168 N HA 0.082 4.822 4.740 -0.002 0.000 0.267 168 N C -0.172 175.295 175.510 -0.072 0.000 1.169 168 N CA -0.060 53.060 53.050 0.117 0.000 0.947 168 N CB 0.892 39.399 38.487 0.034 0.000 1.061 168 N HN 0.276 nan 8.380 nan 0.000 0.466 169 I N 3.200 123.585 120.570 -0.308 0.000 2.683 169 I HA 0.014 4.183 4.170 -0.002 0.000 0.286 169 I C -1.822 173.851 176.117 -0.741 0.000 1.175 169 I CA -1.204 59.407 61.300 -1.148 0.000 1.429 169 I CB 0.613 38.135 38.000 -0.797 0.000 1.371 169 I HN 0.293 nan 8.210 nan 0.000 0.569 170 P HA 0.035 nan 4.420 nan 0.000 0.268 170 P C -1.261 175.954 177.300 -0.141 0.000 1.205 170 P CA -0.054 62.837 63.100 -0.347 0.000 0.771 170 P CB 0.406 31.964 31.700 -0.237 0.000 0.858 171 Q N 1.458 121.229 119.800 -0.049 0.000 2.340 171 Q HA 0.095 4.434 4.340 -0.002 0.000 0.249 171 Q C 0.575 176.608 176.000 0.055 0.000 0.957 171 Q CA -0.431 55.372 55.803 -0.000 0.000 0.882 171 Q CB 0.646 29.390 28.738 0.010 0.000 1.235 171 Q HN 0.509 nan 8.270 nan 0.000 0.439 172 E N 1.842 122.077 120.200 0.058 0.000 2.418 172 E HA 0.024 4.373 4.350 -0.002 0.000 0.261 172 E C -0.659 175.981 176.600 0.068 0.000 1.070 172 E CA -0.036 56.405 56.400 0.069 0.000 0.931 172 E CB 0.547 30.281 29.700 0.057 0.000 0.954 172 E HN 0.637 nan 8.360 nan 0.000 0.439 173 E N 1.268 121.520 120.200 0.087 0.000 2.389 173 E HA 0.204 4.553 4.350 -0.002 0.000 0.281 173 E C -1.299 175.355 176.600 0.090 0.000 1.111 173 E CA -0.976 55.471 56.400 0.077 0.000 0.869 173 E CB 0.177 29.931 29.700 0.092 0.000 1.259 173 E HN 0.319 nan 8.360 nan 0.000 0.434 174 L N 2.165 123.386 121.223 -0.005 0.000 2.543 174 L HA -0.042 4.297 4.340 -0.002 0.000 0.285 174 L C 2.018 178.759 176.870 -0.216 0.000 1.236 174 L CA 0.830 55.605 54.840 -0.109 0.000 0.871 174 L CB -0.050 41.902 42.059 -0.179 0.000 1.121 174 L HN 0.772 nan 8.230 nan 0.000 0.501 175 Q N 1.695 121.136 119.800 -0.598 0.000 2.167 175 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 175 Q C 1.947 177.521 176.000 -0.710 0.000 0.970 175 Q CA 1.160 56.376 55.803 -0.980 0.000 0.855 175 Q CB 0.036 27.749 28.738 -1.709 0.000 0.911 175 Q HN 0.719 nan 8.270 nan 0.000 0.438 176 I N 0.352 120.642 120.570 -0.467 0.000 2.226 176 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 176 I C 1.893 178.015 176.117 0.009 0.000 1.100 176 I CA 1.699 62.880 61.300 -0.199 0.000 1.374 176 I CB -0.479 37.425 38.000 -0.159 0.000 1.057 176 I HN 0.120 nan 8.210 nan 0.000 0.413 177 T N 0.552 115.097 114.554 -0.015 0.000 2.746 177 T HA -0.247 4.102 4.350 -0.002 0.000 0.267 177 T C 1.788 176.576 174.700 0.146 0.000 1.039 177 T CA 1.770 63.900 62.100 0.050 0.000 1.142 177 T CB -0.295 68.558 68.868 -0.025 0.000 0.866 177 T HN 0.555 nan 8.240 nan 0.000 0.444 178 Q N -0.656 119.217 119.800 0.122 0.000 2.061 178 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 178 Q C 2.028 178.308 176.000 0.467 0.000 0.984 178 Q CA 1.627 57.580 55.803 0.251 0.000 0.846 178 Q CB -0.191 28.666 28.738 0.198 0.000 0.902 178 Q HN 0.546 nan 8.270 nan 0.000 0.421 179 W N 0.832 122.258 121.300 0.210 0.000 2.388 179 W HA -0.026 4.634 4.660 -0.001 0.000 0.294 179 W C 2.117 178.869 176.519 0.390 0.000 1.212 179 W CA 0.158 57.718 57.345 0.359 0.000 1.271 179 W CB -0.674 28.985 29.460 0.331 0.000 1.126 179 W HN 0.210 nan 8.180 nan 0.000 0.535 180 I N 0.392 121.241 120.570 0.465 0.000 2.264 180 I HA -0.340 3.829 4.170 -0.002 0.000 0.248 180 I C 2.218 178.622 176.117 0.479 0.000 1.111 180 I CA 1.489 63.014 61.300 0.375 0.000 1.382 180 I CB -0.323 37.798 38.000 0.201 0.000 1.060 180 I HN -0.035 nan 8.210 nan 0.000 0.418 181 K N 0.169 120.831 120.400 0.436 0.000 2.103 181 K HA -0.203 4.116 4.320 -0.002 0.000 0.204 181 K C 2.001 178.847 176.600 0.409 0.000 1.052 181 K CA 1.090 57.616 56.287 0.398 0.000 0.945 181 K CB -0.116 32.585 32.500 0.335 0.000 0.722 181 K HN 0.294 nan 8.250 nan 0.000 0.443 182 E N -0.008 120.472 120.200 0.466 0.000 2.110 182 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 182 E C 1.731 178.617 176.600 0.478 0.000 0.988 182 E CA 1.007 57.688 56.400 0.470 0.000 0.804 182 E CB -0.033 29.996 29.700 0.549 0.000 0.745 182 E HN 0.367 nan 8.360 nan 0.000 0.458 183 W N 0.975 122.414 121.300 0.231 0.000 2.380 183 W HA -0.190 4.469 4.660 -0.002 0.000 0.317 183 W C 2.355 178.900 176.519 0.044 0.000 1.196 183 W CA 2.017 59.246 57.345 -0.193 0.000 1.307 183 W CB -0.748 28.291 29.460 -0.702 0.000 1.157 183 W HN 0.190 nan 8.180 nan 0.000 0.483 184 H N -0.200 119.014 119.070 0.241 0.000 2.390 184 H HA -0.164 4.392 4.556 -0.001 0.000 0.298 184 H C 2.031 177.341 175.328 -0.029 0.000 1.106 184 H CA 2.242 58.340 56.048 0.082 0.000 1.297 184 H CB -0.729 29.185 29.762 0.254 0.000 1.375 184 H HN 0.341 nan 8.280 nan 0.000 0.509 185 G N 0.425 109.300 108.800 0.125 0.000 2.433 185 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 185 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 185 G C 1.636 176.500 174.900 -0.060 0.000 1.186 185 G CA 0.719 45.855 45.100 0.059 0.000 0.779 185 G HN 0.519 nan 8.290 nan 0.000 0.543 186 E N -0.397 119.768 120.200 -0.058 0.000 2.150 186 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 186 E C 2.078 178.572 176.600 -0.177 0.000 0.985 186 E CA 0.461 56.820 56.400 -0.069 0.000 0.814 186 E CB -0.176 29.553 29.700 0.048 0.000 0.752 186 E HN 0.440 nan 8.360 nan 0.000 0.466 187 F N 1.921 121.501 119.950 -0.618 0.000 2.075 187 F HA -0.165 4.361 4.527 -0.002 0.000 0.297 187 F C 1.948 177.543 175.800 -0.340 0.000 1.113 187 F CA 1.284 58.899 58.000 -0.641 0.000 1.218 187 F CB -0.390 37.826 39.000 -1.306 0.000 0.984 187 F HN -0.112 nan 8.300 nan 0.000 0.472 188 L N -0.139 120.788 121.223 -0.493 0.000 2.021 188 L HA -0.306 4.033 4.340 -0.002 0.000 0.215 188 L C 2.567 179.228 176.870 -0.349 0.000 1.074 188 L CA 1.644 56.204 54.840 -0.468 0.000 0.760 188 L CB -1.001 40.857 42.059 -0.336 0.000 0.889 188 L HN 0.256 nan 8.230 nan 0.000 0.433 189 L N -0.705 120.371 121.223 -0.244 0.000 1.976 189 L HA -0.222 4.117 4.340 -0.002 0.000 0.209 189 L C 2.621 179.352 176.870 -0.231 0.000 1.071 189 L CA 1.339 56.067 54.840 -0.187 0.000 0.746 189 L CB -0.634 41.356 42.059 -0.116 0.000 0.890 189 L HN 0.207 nan 8.230 nan 0.000 0.432 190 E N 0.651 120.716 120.200 -0.225 0.000 2.130 190 E HA -0.278 4.071 4.350 -0.002 0.000 0.196 190 E C 2.217 178.539 176.600 -0.463 0.000 0.998 190 E CA 1.315 57.547 56.400 -0.280 0.000 0.806 190 E CB -0.157 29.480 29.700 -0.106 0.000 0.738 190 E HN 0.159 nan 8.360 nan 0.000 0.459 191 R N 0.006 120.238 120.500 -0.448 0.000 2.159 191 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 191 R C 0.857 176.962 176.300 -0.323 0.000 1.131 191 R CA 1.754 57.601 56.100 -0.420 0.000 0.982 191 R CB -0.046 29.874 30.300 -0.633 0.000 0.868 191 R HN 0.245 nan 8.270 nan 0.000 0.453 192 D N -0.613 119.606 120.400 -0.301 0.000 2.305 192 D HA -0.036 4.603 4.640 -0.002 0.000 0.206 192 D C 0.867 177.015 176.300 -0.253 0.000 0.974 192 D CA 0.512 54.374 54.000 -0.231 0.000 0.871 192 D CB 0.033 40.722 40.800 -0.185 0.000 0.947 192 D HN 0.288 nan 8.370 nan 0.000 0.516 193 N N 0.592 119.109 118.700 -0.305 0.000 2.388 193 N HA 0.022 4.761 4.740 -0.002 0.000 0.176 193 N C 1.736 177.012 175.510 -0.391 0.000 1.062 193 N CA -0.052 52.818 53.050 -0.299 0.000 0.895 193 N CB 0.388 38.724 38.487 -0.252 0.000 1.018 193 N HN 0.008 nan 8.380 nan 0.000 0.456 194 R N 1.583 121.769 120.500 -0.524 0.000 2.117 194 R HA -0.023 4.316 4.340 -0.002 0.000 0.243 194 R C 1.685 177.513 176.300 -0.788 0.000 1.143 194 R CA 0.964 56.684 56.100 -0.634 0.000 0.968 194 R CB -0.753 29.030 30.300 -0.862 0.000 0.863 194 R HN 0.188 nan 8.270 nan 0.000 0.444 195 A N 0.947 123.321 122.820 -0.744 0.000 2.206 195 A HA -0.091 4.228 4.320 -0.002 0.000 0.211 195 A C 2.083 179.319 177.584 -0.579 0.000 1.158 195 A CA 0.890 52.413 52.037 -0.856 0.000 0.761 195 A CB -0.269 18.441 19.000 -0.483 0.000 0.801 195 A HN 0.286 nan 8.150 nan 0.000 0.473 196 K N -0.301 119.837 120.400 -0.436 0.000 1.969 196 K HA -0.183 4.136 4.320 -0.002 0.000 0.216 196 K C 1.828 178.268 176.600 -0.267 0.000 1.048 196 K CA 1.788 57.888 56.287 -0.311 0.000 0.948 196 K CB -0.407 31.946 32.500 -0.245 0.000 0.726 196 K HN 0.278 nan 8.250 nan 0.000 0.442 197 L N 1.627 122.710 121.223 -0.234 0.000 2.013 197 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 197 L C -1.167 175.618 176.870 -0.142 0.000 1.073 197 L CA 1.869 56.616 54.840 -0.155 0.000 0.753 197 L CB -1.039 40.954 42.059 -0.111 0.000 0.890 197 L HN 0.280 nan 8.230 nan 0.000 0.432 198 P HA -0.206 nan 4.420 nan 0.000 0.215 198 P C 1.414 178.622 177.300 -0.152 0.000 1.157 198 P CA 1.637 64.668 63.100 -0.115 0.000 0.863 198 P CB -0.091 31.555 31.700 -0.090 0.000 0.787 199 K N 0.499 120.707 120.400 -0.320 0.000 2.103 199 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 199 K C 2.221 178.731 176.600 -0.150 0.000 1.048 199 K CA 1.948 58.018 56.287 -0.362 0.000 0.930 199 K CB -0.453 31.739 32.500 -0.513 0.000 0.716 199 K HN 0.210 nan 8.250 nan 0.000 0.444 200 S N 0.126 115.748 115.700 -0.130 0.000 2.660 200 S HA 0.027 4.496 4.470 -0.002 0.000 0.223 200 S C 1.121 175.700 174.600 -0.035 0.000 0.963 200 S CA 0.573 58.729 58.200 -0.074 0.000 0.932 200 S CB 0.142 63.295 63.200 -0.078 0.000 0.775 200 S HN 0.200 nan 8.310 nan 0.000 0.531 201 K N -1.096 119.292 120.400 -0.020 0.000 2.588 201 K HA 0.289 4.608 4.320 -0.002 0.000 0.216 201 K C 0.113 176.736 176.600 0.038 0.000 1.382 201 K CA 0.213 56.506 56.287 0.011 0.000 1.008 201 K CB 0.675 33.182 32.500 0.012 0.000 1.138 201 K HN 0.378 nan 8.250 nan 0.000 0.619 202 c N 1.153 119.787 118.600 0.055 0.000 3.183 202 c HA 0.285 4.854 4.570 -0.002 0.000 0.285 202 c C 0.856 175.016 174.090 0.117 0.000 1.313 202 c CA -0.465 55.921 56.329 0.095 0.000 1.711 202 c CB -0.313 42.279 42.510 0.136 0.000 2.135 202 c HN 0.464 nan 8.230 nan 0.000 0.651 203 K N 1.218 121.682 120.400 0.107 0.000 1.699 203 K HA -0.268 4.051 4.320 -0.002 0.000 0.127 203 K C 0.177 176.882 176.600 0.174 0.000 1.157 203 K CA 1.951 58.301 56.287 0.105 0.000 0.341 203 K CB -1.068 31.465 32.500 0.055 0.000 0.645 203 K HN 0.344 nan 8.250 nan 0.000 0.848 204 N N 1.949 120.690 118.700 0.068 0.000 2.230 204 N HA 0.001 4.740 4.740 -0.002 0.000 0.202 204 N C -0.120 175.323 175.510 -0.112 0.000 1.119 204 N CA 0.579 53.617 53.050 -0.020 0.000 0.851 204 N CB 0.063 38.527 38.487 -0.038 0.000 0.990 204 N HN 0.501 nan 8.380 nan 0.000 0.497 205 N N 0.694 119.366 118.700 -0.046 0.000 2.716 205 N HA -0.251 4.488 4.740 -0.002 0.000 0.250 205 N C 0.323 175.759 175.510 -0.123 0.000 1.033 205 N CA 0.651 53.658 53.050 -0.072 0.000 0.727 205 N CB -1.001 37.420 38.487 -0.110 0.000 0.950 205 N HN 0.405 nan 8.380 nan 0.000 0.541 206 A N -0.870 121.876 122.820 -0.123 0.000 2.229 206 A HA 0.370 4.689 4.320 -0.002 0.000 0.211 206 A C 1.157 178.588 177.584 -0.254 0.000 1.193 206 A CA 0.111 52.045 52.037 -0.172 0.000 0.879 206 A CB 0.385 19.312 19.000 -0.122 0.000 0.911 206 A HN 0.264 nan 8.150 nan 0.000 0.492 207 L N -0.449 120.669 121.223 -0.175 0.000 3.073 207 L HA 0.261 4.600 4.340 -0.002 0.000 0.242 207 L C -0.428 176.425 176.870 -0.028 0.000 1.317 207 L CA -0.533 54.217 54.840 -0.150 0.000 1.081 207 L CB -0.490 41.555 42.059 -0.022 0.000 1.456 207 L HN 0.398 nan 8.230 nan 0.000 0.525 208 Y N -1.338 118.989 120.300 0.045 0.000 4.324 208 Y HA -0.336 4.213 4.550 -0.002 0.000 0.224 208 Y C 1.613 177.537 175.900 0.040 0.000 1.113 208 Y CA 0.670 58.801 58.100 0.052 0.000 1.887 208 Y CB -2.229 36.301 38.460 0.117 0.000 1.602 208 Y HN 0.363 nan 8.280 nan 0.000 0.654 209 E N 0.160 120.435 120.200 0.125 0.000 2.118 209 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 209 E C 2.241 178.893 176.600 0.087 0.000 0.992 209 E CA 1.301 57.760 56.400 0.099 0.000 0.804 209 E CB -0.293 29.447 29.700 0.066 0.000 0.741 209 E HN 0.586 nan 8.360 nan 0.000 0.458 210 A N -0.133 122.724 122.820 0.062 0.000 2.248 210 A HA -0.113 4.206 4.320 -0.002 0.000 0.210 210 A C 1.634 179.236 177.584 0.030 0.000 1.174 210 A CA 0.798 52.853 52.037 0.030 0.000 0.750 210 A CB -0.494 18.496 19.000 -0.016 0.000 0.780 210 A HN 0.389 nan 8.150 nan 0.000 0.478 211 c N -0.063 118.578 118.600 0.067 0.000 2.906 211 c HA 0.248 4.818 4.570 -0.002 0.000 0.274 211 c C 0.611 174.764 174.090 0.105 0.000 1.257 211 c CA -0.576 55.791 56.329 0.063 0.000 1.695 211 c CB -1.276 41.276 42.510 0.070 0.000 1.958 211 c HN 0.545 nan 8.230 nan 0.000 0.619 212 E N 0.815 121.079 120.200 0.106 0.000 2.195 212 E HA 0.190 4.539 4.350 -0.002 0.000 0.271 212 E C 0.518 177.196 176.600 0.130 0.000 0.923 212 E CA -0.444 56.027 56.400 0.118 0.000 0.790 212 E CB 1.438 31.202 29.700 0.107 0.000 1.155 212 E HN 0.139 nan 8.360 nan 0.000 0.402 213 K N 2.576 123.079 120.400 0.172 0.000 2.097 213 K HA -0.348 3.971 4.320 -0.002 0.000 0.214 213 K C 1.790 178.488 176.600 0.164 0.000 1.052 213 K CA 2.195 58.618 56.287 0.226 0.000 0.932 213 K CB 0.071 32.676 32.500 0.175 0.000 0.716 213 K HN 0.614 nan 8.250 nan 0.000 0.455 214 E N -0.271 119.995 120.200 0.110 0.000 2.130 214 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 214 E C 1.976 178.624 176.600 0.080 0.000 0.998 214 E CA 1.529 57.978 56.400 0.082 0.000 0.806 214 E CB -0.096 29.641 29.700 0.063 0.000 0.738 214 E HN 0.557 nan 8.360 nan 0.000 0.459 215 c N -0.615 118.035 118.600 0.084 0.000 2.611 215 c HA 0.239 4.808 4.570 -0.002 0.000 0.282 215 c C 2.400 176.538 174.090 0.080 0.000 1.321 215 c CA -0.343 56.030 56.329 0.074 0.000 1.747 215 c CB -0.751 41.800 42.510 0.068 0.000 2.124 215 c HN 0.452 nan 8.230 nan 0.000 0.531 216 I N 1.522 122.142 120.570 0.083 0.000 2.202 216 I HA -0.132 4.037 4.170 -0.002 0.000 0.242 216 I C 2.220 178.394 176.117 0.094 0.000 1.091 216 I CA 1.816 63.145 61.300 0.048 0.000 1.368 216 I CB -0.454 37.517 38.000 -0.048 0.000 1.058 216 I HN 0.317 nan 8.210 nan 0.000 0.410 217 D N 1.120 121.613 120.400 0.155 0.000 2.087 217 D HA -0.152 4.487 4.640 -0.002 0.000 0.192 217 D C -0.523 175.861 176.300 0.139 0.000 0.993 217 D CA 1.675 55.777 54.000 0.170 0.000 0.828 217 D CB -1.917 38.982 40.800 0.165 0.000 0.968 217 D HN 0.282 nan 8.370 nan 0.000 0.448 218 P HA -0.035 nan 4.420 nan 0.000 0.220 218 P C 1.403 178.812 177.300 0.182 0.000 1.148 218 P CA 0.789 63.955 63.100 0.110 0.000 0.803 218 P CB -0.073 31.661 31.700 0.056 0.000 0.782 219 c N -0.734 117.985 118.600 0.199 0.000 2.450 219 c HA 0.016 4.585 4.570 -0.002 0.000 0.279 219 c C 2.926 177.241 174.090 0.375 0.000 1.335 219 c CA 0.604 57.127 56.329 0.325 0.000 1.749 219 c CB -1.434 41.202 42.510 0.209 0.000 1.963 219 c HN 0.200 nan 8.230 nan 0.000 0.501 220 M N 0.631 120.369 119.600 0.231 0.000 2.132 220 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 220 M C 2.143 178.553 176.300 0.183 0.000 1.065 220 M CA 1.653 57.058 55.300 0.175 0.000 1.122 220 M CB -0.969 31.708 32.600 0.128 0.000 1.365 220 M HN 0.429 nan 8.290 nan 0.000 0.411 221 K N -0.601 119.920 120.400 0.203 0.000 2.057 221 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 221 K C 2.034 178.820 176.600 0.309 0.000 1.049 221 K CA 1.325 57.739 56.287 0.210 0.000 0.931 221 K CB -0.392 32.208 32.500 0.167 0.000 0.714 221 K HN 0.179 nan 8.250 nan 0.000 0.440 222 Y N 2.216 122.631 120.300 0.192 0.000 2.181 222 Y HA -0.159 4.389 4.550 -0.002 0.000 0.288 222 Y C 2.309 178.356 175.900 0.244 0.000 1.146 222 Y CA 1.238 59.487 58.100 0.247 0.000 1.164 222 Y CB -0.296 38.322 38.460 0.264 0.000 0.982 222 Y HN -0.075 nan 8.280 nan 0.000 0.515 223 R N 0.193 120.741 120.500 0.079 0.000 2.073 223 R HA -0.164 4.175 4.340 -0.002 0.000 0.234 223 R C 1.751 177.976 176.300 -0.125 0.000 1.134 223 R CA 1.968 57.873 56.100 -0.324 0.000 0.952 223 R CB -0.359 29.740 30.300 -0.335 0.000 0.850 223 R HN 0.321 nan 8.270 nan 0.000 0.433 224 D N -0.429 119.991 120.400 0.033 0.000 2.149 224 D HA -0.217 4.422 4.640 -0.002 0.000 0.198 224 D C 1.445 177.806 176.300 0.101 0.000 0.990 224 D CA 1.104 55.136 54.000 0.053 0.000 0.839 224 D CB -0.454 40.405 40.800 0.098 0.000 0.948 224 D HN 0.406 nan 8.370 nan 0.000 0.460 225 W N 1.727 123.056 121.300 0.048 0.000 2.363 225 W HA -0.092 4.567 4.660 -0.002 0.000 0.296 225 W C 2.040 178.609 176.519 0.083 0.000 1.212 225 W CA 1.011 58.417 57.345 0.103 0.000 1.260 225 W CB -0.317 29.246 29.460 0.173 0.000 1.131 225 W HN -0.126 nan 8.180 nan 0.000 0.530 226 I N 0.099 120.601 120.570 -0.114 0.000 2.202 226 I HA -0.319 3.850 4.170 -0.002 0.000 0.242 226 I C 2.384 178.333 176.117 -0.279 0.000 1.091 226 I CA 1.460 62.565 61.300 -0.325 0.000 1.368 226 I CB -0.728 37.113 38.000 -0.265 0.000 1.058 226 I HN -0.058 nan 8.210 nan 0.000 0.410 227 I N 0.484 120.936 120.570 -0.196 0.000 2.163 227 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 227 I C 2.862 178.915 176.117 -0.106 0.000 1.085 227 I CA 1.394 62.609 61.300 -0.142 0.000 1.347 227 I CB -0.446 37.479 38.000 -0.125 0.000 1.044 227 I HN 0.229 nan 8.210 nan 0.000 0.408 228 R N 0.693 121.128 120.500 -0.108 0.000 2.080 228 R HA -0.177 4.162 4.340 -0.002 0.000 0.236 228 R C 2.465 178.724 176.300 -0.068 0.000 1.137 228 R CA 2.121 58.194 56.100 -0.045 0.000 0.943 228 R CB -0.179 30.116 30.300 -0.009 0.000 0.846 228 R HN 0.210 nan 8.270 nan 0.000 0.431 229 S N 0.522 116.060 115.700 -0.269 0.000 2.370 229 S HA -0.121 4.348 4.470 -0.002 0.000 0.226 229 S C 1.716 176.227 174.600 -0.148 0.000 1.033 229 S CA 1.445 59.503 58.200 -0.237 0.000 1.011 229 S CB -0.073 62.743 63.200 -0.640 0.000 0.852 229 S HN 0.375 nan 8.310 nan 0.000 0.457 230 K N -0.087 120.228 120.400 -0.141 0.000 2.057 230 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 230 K C 1.840 178.426 176.600 -0.023 0.000 1.050 230 K CA 1.205 57.456 56.287 -0.059 0.000 0.935 230 K CB -0.256 32.214 32.500 -0.050 0.000 0.715 230 K HN 0.316 nan 8.250 nan 0.000 0.439 231 F N 2.557 122.409 119.950 -0.162 0.000 2.146 231 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 231 F C 1.869 177.558 175.800 -0.185 0.000 1.096 231 F CA 1.470 59.369 58.000 -0.168 0.000 1.275 231 F CB -0.014 38.867 39.000 -0.198 0.000 1.008 231 F HN 0.016 nan 8.300 nan 0.000 0.480 232 E N -0.331 119.736 120.200 -0.222 0.000 2.038 232 E HA -0.316 4.033 4.350 -0.002 0.000 0.195 232 E C 2.158 178.283 176.600 -0.792 0.000 1.000 232 E CA 1.708 57.831 56.400 -0.461 0.000 0.803 232 E CB -0.843 28.619 29.700 -0.397 0.000 0.750 232 E HN 0.680 nan 8.360 nan 0.000 0.448 233 W N 1.709 122.404 121.300 -1.008 0.000 2.358 233 W HA -0.222 4.437 4.660 -0.002 0.000 0.303 233 W C 2.119 178.286 176.519 -0.586 0.000 1.208 233 W CA 1.657 58.384 57.345 -1.030 0.000 1.274 233 W CB -0.315 28.643 29.460 -0.837 0.000 1.138 233 W HN 0.258 nan 8.180 nan 0.000 0.515 234 H N 0.150 118.812 119.070 -0.681 0.000 2.387 234 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 234 H C 1.734 176.639 175.328 -0.704 0.000 1.090 234 H CA 2.296 57.959 56.048 -0.643 0.000 1.332 234 H CB -0.262 29.250 29.762 -0.416 0.000 1.386 234 H HN 0.006 nan 8.280 nan 0.000 0.516 235 T N 1.564 115.675 114.554 -0.738 0.000 2.732 235 T HA -0.043 4.306 4.350 -0.002 0.000 0.261 235 T C 2.506 176.882 174.700 -0.539 0.000 1.040 235 T CA 1.098 62.818 62.100 -0.634 0.000 1.145 235 T CB -0.258 68.241 68.868 -0.614 0.000 0.866 235 T HN 0.192 nan 8.240 nan 0.000 0.427 236 L N 1.697 122.561 121.223 -0.600 0.000 2.017 236 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 236 L C 2.905 179.434 176.870 -0.569 0.000 1.073 236 L CA 1.584 56.131 54.840 -0.487 0.000 0.745 236 L CB -0.798 40.946 42.059 -0.524 0.000 0.894 236 L HN 0.367 nan 8.230 nan 0.000 0.432 237 S N -0.809 114.307 115.700 -0.974 0.000 2.447 237 S HA -0.189 4.280 4.470 -0.002 0.000 0.233 237 S C 1.930 176.229 174.600 -0.502 0.000 1.006 237 S CA 0.900 58.581 58.200 -0.865 0.000 0.957 237 S CB -0.223 62.142 63.200 -1.391 0.000 0.773 237 S HN 0.367 nan 8.310 nan 0.000 0.507 238 K N 1.219 121.290 120.400 -0.548 0.000 2.044 238 K HA -0.071 4.249 4.320 -0.002 0.000 0.204 238 K C 2.252 178.697 176.600 -0.258 0.000 1.049 238 K CA 1.398 57.439 56.287 -0.411 0.000 0.945 238 K CB -0.237 31.953 32.500 -0.517 0.000 0.724 238 K HN 0.313 nan 8.250 nan 0.000 0.440 239 E N 0.151 120.205 120.200 -0.244 0.000 2.110 239 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 239 E C 1.764 178.275 176.600 -0.148 0.000 0.988 239 E CA 1.385 57.685 56.400 -0.167 0.000 0.804 239 E CB -0.427 29.192 29.700 -0.135 0.000 0.745 239 E HN 0.423 nan 8.360 nan 0.000 0.458 240 Y N 1.095 121.236 120.300 -0.265 0.000 2.145 240 Y HA -0.108 4.441 4.550 -0.002 0.000 0.286 240 Y C 1.748 177.527 175.900 -0.202 0.000 1.145 240 Y CA 2.164 60.118 58.100 -0.243 0.000 1.148 240 Y CB -0.038 38.257 38.460 -0.275 0.000 0.981 240 Y HN 0.081 nan 8.280 nan 0.000 0.507 241 E N -1.072 119.114 120.200 -0.024 0.000 2.472 241 E HA -0.110 4.239 4.350 -0.002 0.000 0.200 241 E C 1.680 178.196 176.600 -0.141 0.000 1.046 241 E CA 1.106 57.468 56.400 -0.064 0.000 0.871 241 E CB 0.058 29.739 29.700 -0.031 0.000 0.806 241 E HN 0.412 nan 8.360 nan 0.000 0.533 242 T N -0.057 114.394 114.554 -0.172 0.000 2.988 242 T HA -0.036 4.313 4.350 -0.002 0.000 0.240 242 T C 1.544 176.131 174.700 -0.188 0.000 1.014 242 T CA 0.299 62.306 62.100 -0.154 0.000 1.155 242 T CB 0.098 68.885 68.868 -0.135 0.000 0.872 242 T HN 0.051 nan 8.240 nan 0.000 0.440 243 Q N 0.584 120.241 119.800 -0.239 0.000 2.508 243 Q HA 0.030 4.369 4.340 -0.002 0.000 0.214 243 Q C 0.089 175.907 176.000 -0.304 0.000 0.979 243 Q CA 0.845 56.493 55.803 -0.258 0.000 0.911 243 Q CB 0.153 28.723 28.738 -0.281 0.000 0.969 243 Q HN 0.224 nan 8.270 nan 0.000 0.504 244 K N 0.470 120.657 120.400 -0.354 0.000 2.394 244 K HA 0.176 4.495 4.320 -0.002 0.000 0.260 244 K C 0.496 176.981 176.600 -0.192 0.000 0.967 244 K CA -0.211 55.882 56.287 -0.323 0.000 0.855 244 K CB 2.062 34.264 32.500 -0.496 0.000 1.101 244 K HN -0.131 nan 8.250 nan 0.000 0.433 245 V N 3.089 122.920 119.914 -0.140 0.000 2.427 245 V HA -0.124 3.995 4.120 -0.002 0.000 0.248 245 V C -1.173 174.879 176.094 -0.070 0.000 1.051 245 V CA 1.253 63.497 62.300 -0.093 0.000 1.048 245 V CB -0.966 30.812 31.823 -0.075 0.000 0.666 245 V HN 0.649 nan 8.190 nan 0.000 0.456 246 P HA -0.044 nan 4.420 nan 0.000 0.274 246 P C 0.468 177.757 177.300 -0.019 0.000 1.370 246 P CA 0.299 63.380 63.100 -0.032 0.000 0.760 246 P CB -0.685 31.003 31.700 -0.020 0.000 1.308 247 K N -0.583 119.795 120.400 -0.036 0.000 3.034 247 K HA -0.259 4.060 4.320 -0.002 0.000 0.255 247 K C 0.386 176.998 176.600 0.019 0.000 0.903 247 K CA 0.572 56.847 56.287 -0.020 0.000 0.667 247 K CB -1.230 31.262 32.500 -0.012 0.000 1.335 247 K HN 0.484 nan 8.250 nan 0.000 0.479 248 E N 1.084 121.310 120.200 0.043 0.000 2.374 248 E HA 0.089 4.438 4.350 -0.002 0.000 0.260 248 E C -0.100 176.619 176.600 0.199 0.000 1.101 248 E CA -0.661 55.820 56.400 0.135 0.000 0.907 248 E CB 0.666 30.491 29.700 0.208 0.000 1.014 248 E HN 0.247 nan 8.360 nan 0.000 0.427 249 N N 2.165 120.975 118.700 0.183 0.000 2.421 249 N HA 0.133 4.872 4.740 -0.002 0.000 0.285 249 N C 0.241 175.820 175.510 0.115 0.000 1.027 249 N CA 0.276 53.411 53.050 0.142 0.000 0.918 249 N CB 1.642 40.186 38.487 0.095 0.000 1.152 249 N HN 0.574 nan 8.380 nan 0.000 0.485 250 A N 4.255 127.073 122.820 -0.004 0.000 1.873 250 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 250 A C 1.811 179.471 177.584 0.126 0.000 1.193 250 A CA 1.594 53.511 52.037 -0.200 0.000 0.629 250 A CB -0.595 18.220 19.000 -0.309 0.000 0.826 250 A HN 0.898 nan 8.150 nan 0.000 0.447 251 E N -0.461 119.890 120.200 0.251 0.000 2.038 251 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 251 E C 1.987 178.633 176.600 0.077 0.000 1.000 251 E CA 1.297 57.813 56.400 0.193 0.000 0.803 251 E CB -0.279 29.524 29.700 0.171 0.000 0.750 251 E HN 0.582 nan 8.360 nan 0.000 0.448 252 N N 0.519 119.268 118.700 0.080 0.000 2.061 252 N HA -0.219 4.520 4.740 -0.002 0.000 0.193 252 N C 1.689 177.214 175.510 0.025 0.000 1.030 252 N CA 1.228 54.309 53.050 0.052 0.000 0.856 252 N CB -0.786 37.746 38.487 0.076 0.000 1.023 252 N HN 0.281 nan 8.380 nan 0.000 0.424 253 Y N 1.147 121.431 120.300 -0.028 0.000 2.114 253 Y HA -0.184 4.365 4.550 -0.002 0.000 0.282 253 Y C 2.137 177.998 175.900 -0.065 0.000 1.165 253 Y CA 1.254 59.329 58.100 -0.041 0.000 1.148 253 Y CB -0.571 37.806 38.460 -0.139 0.000 0.972 253 Y HN -0.014 nan 8.280 nan 0.000 0.504 254 L N 0.426 121.481 121.223 -0.279 0.000 2.083 254 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 254 L C 2.296 178.971 176.870 -0.325 0.000 1.083 254 L CA 1.549 56.160 54.840 -0.381 0.000 0.752 254 L CB -0.957 40.949 42.059 -0.256 0.000 0.899 254 L HN 0.421 nan 8.230 nan 0.000 0.433 255 I N -0.684 119.770 120.570 -0.194 0.000 2.163 255 I HA -0.310 3.860 4.170 -0.002 0.000 0.240 255 I C 1.958 177.990 176.117 -0.142 0.000 1.081 255 I CA 1.070 62.295 61.300 -0.124 0.000 1.353 255 I CB -0.358 37.606 38.000 -0.059 0.000 1.054 255 I HN 0.152 nan 8.210 nan 0.000 0.407 256 K N 0.174 120.481 120.400 -0.155 0.000 2.589 256 K HA -0.140 4.179 4.320 -0.002 0.000 0.195 256 K C 1.164 177.655 176.600 -0.182 0.000 1.040 256 K CA 0.988 57.195 56.287 -0.134 0.000 0.950 256 K CB 0.069 32.514 32.500 -0.092 0.000 0.781 256 K HN 0.302 nan 8.250 nan 0.000 0.486 257 I N -1.559 118.855 120.570 -0.261 0.000 4.779 257 I HA 0.035 4.204 4.170 -0.002 0.000 0.339 257 I C -0.350 175.678 176.117 -0.149 0.000 1.293 257 I CA 0.013 61.177 61.300 -0.227 0.000 1.324 257 I CB 1.257 39.030 38.000 -0.378 0.000 1.424 257 I HN -0.196 nan 8.210 nan 0.000 0.489 258 S N 0.343 115.953 115.700 -0.150 0.000 2.499 258 S HA 0.263 4.732 4.470 -0.002 0.000 0.279 258 S C 1.095 175.670 174.600 -0.041 0.000 1.219 258 S CA -0.290 57.864 58.200 -0.077 0.000 1.062 258 S CB 0.780 63.932 63.200 -0.080 0.000 0.978 258 S HN 0.309 nan 8.310 nan 0.000 0.489 259 E N 2.799 122.991 120.200 -0.013 0.000 2.047 259 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 259 E C 0.166 176.765 176.600 -0.002 0.000 0.987 259 E CA 0.787 57.183 56.400 -0.006 0.000 0.799 259 E CB -0.104 29.599 29.700 0.004 0.000 0.752 259 E HN 0.737 nan 8.360 nan 0.000 0.449 260 N N 2.733 121.437 118.700 0.008 0.000 2.801 260 N HA 0.063 4.802 4.740 -0.002 0.000 0.235 260 N C -0.564 174.955 175.510 0.015 0.000 1.069 260 N CA -0.181 52.875 53.050 0.010 0.000 0.946 260 N CB 0.548 39.042 38.487 0.012 0.000 1.212 260 N HN 0.121 nan 8.380 nan 0.000 0.509 261 K N 0.948 121.351 120.400 0.004 0.000 2.229 261 K HA 0.016 4.335 4.320 -0.002 0.000 0.250 261 K C -0.108 176.502 176.600 0.017 0.000 1.016 261 K CA -0.469 55.821 56.287 0.005 0.000 0.866 261 K CB 0.123 32.620 32.500 -0.006 0.000 1.028 261 K HN 0.211 nan 8.250 nan 0.000 0.514 262 N N 0.291 119.004 118.700 0.021 0.000 2.671 262 N HA -0.175 4.564 4.740 -0.002 0.000 0.261 262 N C -1.171 174.359 175.510 0.034 0.000 1.053 262 N CA 1.374 54.439 53.050 0.026 0.000 0.732 262 N CB -0.874 37.623 38.487 0.017 0.000 0.887 262 N HN 0.836 nan 8.380 nan 0.000 0.546 263 D N -2.853 117.587 120.400 0.066 0.000 2.107 263 D HA 0.245 4.884 4.640 -0.002 0.000 0.636 263 D C 0.627 177.074 176.300 0.246 0.000 0.811 263 D CA 0.658 54.704 54.000 0.077 0.000 1.172 263 D CB -0.328 40.507 40.800 0.058 0.000 1.419 263 D HN 0.275 nan 8.370 nan 0.000 0.409 264 A N -0.001 122.930 122.820 0.185 0.000 2.431 264 A HA 0.294 4.613 4.320 -0.002 0.000 0.239 264 A C 0.990 178.596 177.584 0.036 0.000 1.230 264 A CA 0.008 52.127 52.037 0.135 0.000 0.928 264 A CB 0.246 19.209 19.000 -0.063 0.000 1.006 264 A HN -0.082 nan 8.150 nan 0.000 0.520 265 K N 1.059 121.484 120.400 0.042 0.000 2.535 265 K HA 0.436 4.755 4.320 -0.002 0.000 0.242 265 K C 0.765 177.345 176.600 -0.034 0.000 1.210 265 K CA -0.131 56.157 56.287 0.002 0.000 1.178 265 K CB -0.841 31.669 32.500 0.017 0.000 1.778 265 K HN 0.033 nan 8.250 nan 0.000 0.372 266 V N 0.380 120.201 119.914 -0.155 0.000 2.278 266 V HA -0.321 3.798 4.120 -0.002 0.000 0.251 266 V C 2.118 178.059 176.094 -0.255 0.000 1.062 266 V CA 2.256 64.348 62.300 -0.347 0.000 1.038 266 V CB -0.651 30.468 31.823 -1.173 0.000 0.646 266 V HN 0.787 nan 8.190 nan 0.000 0.447 267 S N -0.601 114.998 115.700 -0.168 0.000 2.368 267 S HA -0.266 4.203 4.470 -0.002 0.000 0.226 267 S C 2.014 176.616 174.600 0.002 0.000 1.044 267 S CA 2.408 60.592 58.200 -0.027 0.000 1.062 267 S CB -0.420 62.812 63.200 0.053 0.000 0.931 267 S HN 0.519 nan 8.310 nan 0.000 0.440 268 L N 0.630 121.859 121.223 0.011 0.000 2.046 268 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 268 L C 2.390 179.290 176.870 0.049 0.000 1.077 268 L CA 1.352 56.211 54.840 0.031 0.000 0.747 268 L CB -0.313 41.763 42.059 0.029 0.000 0.896 268 L HN 0.410 nan 8.230 nan 0.000 0.432 269 L N -0.567 120.691 121.223 0.058 0.000 2.079 269 L HA -0.287 4.052 4.340 -0.002 0.000 0.210 269 L C 2.486 179.450 176.870 0.157 0.000 1.081 269 L CA 1.260 56.164 54.840 0.107 0.000 0.752 269 L CB -0.407 41.750 42.059 0.163 0.000 0.896 269 L HN 0.331 nan 8.230 nan 0.000 0.433 270 L N -0.735 120.573 121.223 0.140 0.000 2.056 270 L HA -0.201 4.138 4.340 -0.002 0.000 0.207 270 L C 2.059 178.984 176.870 0.092 0.000 1.078 270 L CA 1.474 56.394 54.840 0.133 0.000 0.749 270 L CB -0.544 41.539 42.059 0.039 0.000 0.901 270 L HN 0.354 nan 8.230 nan 0.000 0.433 271 N N -0.214 118.527 118.700 0.068 0.000 2.453 271 N HA -0.140 4.599 4.740 -0.002 0.000 0.183 271 N C 1.308 176.865 175.510 0.079 0.000 1.041 271 N CA 0.409 53.495 53.050 0.061 0.000 0.900 271 N CB 0.033 38.548 38.487 0.048 0.000 0.961 271 N HN 0.337 nan 8.380 nan 0.000 0.443 272 N N 0.575 119.331 118.700 0.094 0.000 2.250 272 N HA -0.017 4.722 4.740 -0.002 0.000 0.181 272 N C 1.652 177.251 175.510 0.148 0.000 1.017 272 N CA 0.583 53.696 53.050 0.105 0.000 0.866 272 N CB -0.492 38.050 38.487 0.091 0.000 0.985 272 N HN 0.229 nan 8.380 nan 0.000 0.429 273 C N 1.125 120.530 119.300 0.175 0.000 2.413 273 C HA -0.076 4.384 4.460 -0.002 0.000 0.276 273 C C 2.208 177.308 174.990 0.182 0.000 1.248 273 C CA 0.269 59.430 59.018 0.238 0.000 1.742 273 C CB -0.745 27.161 27.740 0.277 0.000 2.017 273 C HN 0.429 nan 8.230 nan 0.000 0.481 274 D N 1.010 121.480 120.400 0.117 0.000 2.087 274 D HA -0.128 4.511 4.640 -0.002 0.000 0.192 274 D C 2.355 178.764 176.300 0.181 0.000 0.993 274 D CA 1.993 56.056 54.000 0.105 0.000 0.828 274 D CB -0.650 40.187 40.800 0.061 0.000 0.968 274 D HN 0.477 nan 8.370 nan 0.000 0.448 275 A N 0.753 123.659 122.820 0.143 0.000 1.883 275 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 275 A C 2.149 179.839 177.584 0.176 0.000 1.186 275 A CA 2.220 54.335 52.037 0.130 0.000 0.624 275 A CB -0.705 18.353 19.000 0.096 0.000 0.822 275 A HN 0.244 nan 8.150 nan 0.000 0.444 276 E N -1.534 118.809 120.200 0.238 0.000 2.153 276 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 276 E C 1.714 178.584 176.600 0.451 0.000 0.988 276 E CA 1.579 58.183 56.400 0.341 0.000 0.811 276 E CB -0.422 29.492 29.700 0.358 0.000 0.746 276 E HN 0.720 nan 8.360 nan 0.000 0.466 277 Y N 0.166 120.629 120.300 0.271 0.000 2.163 277 Y HA -0.121 4.428 4.550 -0.002 0.000 0.288 277 Y C 2.377 178.385 175.900 0.180 0.000 1.136 277 Y CA 1.900 60.139 58.100 0.232 0.000 1.147 277 Y CB -0.552 37.863 38.460 -0.076 0.000 0.987 277 Y HN -0.000 nan 8.280 nan 0.000 0.509 278 S N 0.579 116.336 115.700 0.096 0.000 2.359 278 S HA -0.266 4.203 4.470 -0.002 0.000 0.224 278 S C 2.013 176.547 174.600 -0.110 0.000 1.035 278 S CA 1.695 59.879 58.200 -0.027 0.000 1.018 278 S CB -0.448 62.792 63.200 0.067 0.000 0.876 278 S HN 0.463 nan 8.310 nan 0.000 0.448 279 K N -0.107 120.251 120.400 -0.070 0.000 2.034 279 K HA -0.189 4.130 4.320 -0.002 0.000 0.214 279 K C 1.592 177.974 176.600 -0.363 0.000 1.051 279 K CA 1.884 58.040 56.287 -0.219 0.000 0.931 279 K CB -0.252 32.100 32.500 -0.248 0.000 0.715 279 K HN 0.436 nan 8.250 nan 0.000 0.446 280 Y N -1.319 118.934 120.300 -0.078 0.000 2.510 280 Y HA 0.047 4.596 4.550 -0.002 0.000 0.273 280 Y C 1.885 177.695 175.900 -0.150 0.000 1.119 280 Y CA 0.022 58.072 58.100 -0.084 0.000 1.286 280 Y CB 0.495 38.933 38.460 -0.038 0.000 1.061 280 Y HN 0.158 nan 8.280 nan 0.000 0.542 281 c N -1.208 117.269 118.600 -0.205 0.000 3.403 281 c HA 0.234 4.803 4.570 -0.002 0.000 0.317 281 c C -0.045 173.874 174.090 -0.285 0.000 1.346 281 c CA -0.478 55.645 56.329 -0.344 0.000 1.743 281 c CB -0.232 41.777 42.510 -0.834 0.000 2.308 281 c HN 0.165 nan 8.230 nan 0.000 0.675 282 D N 1.311 121.571 120.400 -0.233 0.000 2.325 282 D HA 0.129 4.769 4.640 -0.002 0.000 0.251 282 D C 0.076 176.339 176.300 -0.063 0.000 1.196 282 D CA 0.148 54.087 54.000 -0.102 0.000 0.866 282 D CB 0.659 41.423 40.800 -0.060 0.000 1.101 282 D HN 0.309 nan 8.370 nan 0.000 0.476 283 c N 4.345 122.915 118.600 -0.049 0.000 2.638 283 c HA 0.023 4.592 4.570 -0.002 0.000 0.410 283 c C 1.947 175.992 174.090 -0.074 0.000 1.404 283 c CA -0.353 55.926 56.329 -0.083 0.000 1.651 283 c CB -0.339 42.089 42.510 -0.137 0.000 2.495 283 c HN 0.603 nan 8.230 nan 0.000 0.606 284 K N 4.071 124.471 120.400 0.001 0.000 2.057 284 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 284 K C 1.779 178.479 176.600 0.166 0.000 1.049 284 K CA 2.791 59.135 56.287 0.096 0.000 0.931 284 K CB -0.472 32.131 32.500 0.171 0.000 0.714 284 K HN 1.015 nan 8.250 nan 0.000 0.440 285 H N -2.342 116.907 119.070 0.298 0.000 2.555 285 H HA 0.212 4.767 4.556 -0.002 0.000 0.269 285 H C 0.798 176.268 175.328 0.237 0.000 0.988 285 H CA 1.230 57.445 56.048 0.279 0.000 1.178 285 H CB 0.042 29.950 29.762 0.244 0.000 1.373 285 H HN 0.117 nan 8.280 nan 0.000 0.588 286 T N -1.431 113.253 114.554 0.217 0.000 3.400 286 T HA 0.022 4.371 4.350 -0.002 0.000 0.228 286 T C 1.823 176.572 174.700 0.082 0.000 0.992 286 T CA 0.780 63.017 62.100 0.229 0.000 1.222 286 T CB -0.280 68.827 68.868 0.399 0.000 1.236 286 T HN 0.317 nan 8.240 nan 0.000 0.357 287 T N 2.735 117.326 114.554 0.062 0.000 2.652 287 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 287 T C 2.147 176.848 174.700 0.002 0.000 1.039 287 T CA 2.107 64.229 62.100 0.036 0.000 1.153 287 T CB -0.904 67.988 68.868 0.041 0.000 0.863 287 T HN 0.370 nan 8.240 nan 0.000 0.428 288 T N 2.411 116.966 114.554 0.001 0.000 2.720 288 T HA -0.082 4.267 4.350 -0.002 0.000 0.268 288 T C 1.923 176.600 174.700 -0.038 0.000 1.037 288 T CA 1.122 63.215 62.100 -0.011 0.000 1.144 288 T CB -0.538 68.333 68.868 0.006 0.000 0.864 288 T HN 0.148 nan 8.240 nan 0.000 0.444 289 L N 1.245 122.442 121.223 -0.044 0.000 2.017 289 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 289 L C 2.448 179.210 176.870 -0.179 0.000 1.073 289 L CA 1.496 56.264 54.840 -0.121 0.000 0.745 289 L CB -0.701 41.244 42.059 -0.191 0.000 0.894 289 L HN 0.069 nan 8.230 nan 0.000 0.432 290 V N -0.178 119.650 119.914 -0.144 0.000 2.295 290 V HA -0.311 3.808 4.120 -0.002 0.000 0.246 290 V C 2.630 178.617 176.094 -0.178 0.000 1.049 290 V CA 2.113 64.317 62.300 -0.160 0.000 1.024 290 V CB -0.701 31.072 31.823 -0.083 0.000 0.648 290 V HN 0.456 nan 8.190 nan 0.000 0.447 291 K N 0.710 121.037 120.400 -0.122 0.000 2.103 291 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 291 K C 2.340 178.837 176.600 -0.172 0.000 1.048 291 K CA 1.780 57.996 56.287 -0.118 0.000 0.930 291 K CB -0.359 32.105 32.500 -0.059 0.000 0.716 291 K HN 0.647 nan 8.250 nan 0.000 0.444 292 S N 0.015 115.607 115.700 -0.180 0.000 2.474 292 S HA -0.062 4.407 4.470 -0.002 0.000 0.235 292 S C 1.869 176.195 174.600 -0.457 0.000 0.997 292 S CA 0.851 58.931 58.200 -0.201 0.000 0.949 292 S CB -0.065 63.069 63.200 -0.111 0.000 0.766 292 S HN 0.013 nan 8.310 nan 0.000 0.517 293 V N 0.995 120.537 119.914 -0.620 0.000 2.672 293 V HA 0.200 4.319 4.120 -0.002 0.000 0.242 293 V C 2.386 177.920 176.094 -0.933 0.000 1.059 293 V CA 0.768 62.347 62.300 -1.201 0.000 1.081 293 V CB -0.514 30.774 31.823 -0.890 0.000 0.752 293 V HN 0.402 nan 8.190 nan 0.000 0.472 294 L N 0.630 121.550 121.223 -0.504 0.000 2.093 294 L HA -0.055 4.284 4.340 -0.002 0.000 0.208 294 L C 1.610 178.336 176.870 -0.241 0.000 1.085 294 L CA 1.229 55.872 54.840 -0.328 0.000 0.755 294 L CB -0.391 41.545 42.059 -0.205 0.000 0.904 294 L HN 0.405 nan 8.230 nan 0.000 0.435 295 N N 0.206 118.779 118.700 -0.211 0.000 2.268 295 N HA 0.086 4.825 4.740 -0.002 0.000 0.204 295 N C 0.662 176.112 175.510 -0.100 0.000 1.124 295 N CA 0.156 53.135 53.050 -0.118 0.000 0.838 295 N CB 0.205 38.646 38.487 -0.078 0.000 0.994 295 N HN 0.131 nan 8.380 nan 0.000 0.489 296 G N 0.577 109.258 108.800 -0.198 0.000 2.594 296 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.243 296 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.243 296 G C 0.198 175.196 174.900 0.164 0.000 1.229 296 G CA -0.286 44.794 45.100 -0.034 0.000 0.843 296 G HN 0.140 nan 8.290 nan 0.000 0.578 297 N N 0.308 119.159 118.700 0.253 0.000 2.479 297 N HA 0.093 4.832 4.740 -0.002 0.000 0.285 297 N C 0.287 175.928 175.510 0.219 0.000 1.075 297 N CA -0.544 52.616 53.050 0.183 0.000 0.967 297 N CB 1.537 40.093 38.487 0.115 0.000 1.137 297 N HN 0.323 nan 8.380 nan 0.000 0.472 298 D N 0.981 121.471 120.400 0.150 0.000 2.384 298 D HA -0.140 4.499 4.640 -0.002 0.000 0.222 298 D C 0.778 177.091 176.300 0.020 0.000 0.976 298 D CA 0.897 54.957 54.000 0.099 0.000 0.915 298 D CB -0.098 40.746 40.800 0.075 0.000 0.896 298 D HN 0.679 nan 8.370 nan 0.000 0.523 299 N N -0.699 118.016 118.700 0.025 0.000 2.270 299 N HA -0.034 4.705 4.740 -0.002 0.000 0.198 299 N C -0.361 175.128 175.510 -0.036 0.000 1.117 299 N CA -0.114 52.930 53.050 -0.009 0.000 0.845 299 N CB -0.287 38.204 38.487 0.005 0.000 0.980 299 N HN -0.234 nan 8.380 nan 0.000 0.486 300 T N 2.044 116.571 114.554 -0.046 0.000 2.908 300 T HA 0.105 4.454 4.350 -0.002 0.000 0.301 300 T C 0.907 175.508 174.700 -0.165 0.000 1.019 300 T CA -0.137 61.910 62.100 -0.088 0.000 1.152 300 T CB 0.370 69.165 68.868 -0.121 0.000 0.966 300 T HN 0.161 nan 8.240 nan 0.000 0.540 301 I N 2.484 122.987 120.570 -0.111 0.000 3.292 301 I HA -0.021 4.148 4.170 -0.002 0.000 0.279 301 I C 1.867 177.887 176.117 -0.163 0.000 1.268 301 I CA -0.060 61.175 61.300 -0.109 0.000 1.342 301 I CB 0.302 38.260 38.000 -0.070 0.000 1.366 301 I HN 0.667 nan 8.210 nan 0.000 0.615 302 K N 1.803 122.123 120.400 -0.134 0.000 2.155 302 K HA -0.120 4.199 4.320 -0.002 0.000 0.203 302 K C 1.685 178.211 176.600 -0.124 0.000 1.052 302 K CA 1.339 57.536 56.287 -0.149 0.000 0.948 302 K CB -0.064 32.375 32.500 -0.102 0.000 0.728 302 K HN 0.550 nan 8.250 nan 0.000 0.448 303 E N 0.761 120.911 120.200 -0.084 0.000 2.204 303 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 303 E C 1.563 178.153 176.600 -0.017 0.000 0.989 303 E CA 0.884 57.256 56.400 -0.047 0.000 0.824 303 E CB 0.123 29.792 29.700 -0.052 0.000 0.756 303 E HN 0.212 nan 8.360 nan 0.000 0.477 304 K N 0.370 120.744 120.400 -0.042 0.000 2.365 304 K HA 0.058 4.377 4.320 -0.002 0.000 0.197 304 K C 1.938 178.546 176.600 0.013 0.000 1.042 304 K CA 0.247 56.546 56.287 0.020 0.000 0.987 304 K CB 0.197 32.717 32.500 0.034 0.000 0.779 304 K HN -0.021 nan 8.250 nan 0.000 0.484 305 R N 0.657 121.056 120.500 -0.169 0.000 2.210 305 R HA -0.002 4.337 4.340 -0.002 0.000 0.203 305 R C 1.196 177.418 176.300 -0.129 0.000 1.010 305 R CA 0.805 56.727 56.100 -0.297 0.000 1.008 305 R CB 0.305 30.263 30.300 -0.569 0.000 0.923 305 R HN 0.229 nan 8.270 nan 0.000 0.469 306 E N -1.168 118.979 120.200 -0.089 0.000 2.465 306 E HA -0.002 4.348 4.350 -0.002 0.000 0.209 306 E C -0.278 176.307 176.600 -0.026 0.000 0.951 306 E CA -0.162 56.190 56.400 -0.079 0.000 0.997 306 E CB 0.345 29.989 29.700 -0.093 0.000 1.025 306 E HN 0.207 nan 8.360 nan 0.000 0.500 307 H N 1.252 120.287 119.070 -0.058 0.000 2.815 307 H HA 0.180 4.735 4.556 -0.001 0.000 0.350 307 H C -0.522 174.789 175.328 -0.028 0.000 1.080 307 H CA 0.414 56.439 56.048 -0.038 0.000 1.433 307 H CB 0.347 30.098 29.762 -0.017 0.000 1.432 307 H HN -0.079 nan 8.280 nan 0.000 0.592 308 I N 4.792 124.880 120.570 -0.804 0.000 2.382 308 I HA 0.093 4.263 4.170 -0.002 0.000 0.286 308 I C -0.235 175.453 176.117 -0.715 0.000 1.002 308 I CA -0.795 60.166 61.300 -0.566 0.000 1.135 308 I CB 1.362 39.140 38.000 -0.370 0.000 1.288 308 I HN 0.636 nan 8.210 nan 0.000 0.448 309 D N 7.313 127.513 120.400 -0.333 0.000 2.344 309 D HA 0.106 4.745 4.640 -0.002 0.000 0.253 309 D C 1.107 177.444 176.300 0.062 0.000 1.255 309 D CA -0.003 53.986 54.000 -0.017 0.000 0.894 309 D CB 1.152 42.051 40.800 0.166 0.000 1.067 309 D HN 0.513 nan 8.370 nan 0.000 0.492 310 L N 3.161 124.421 121.223 0.061 0.000 2.079 310 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 310 L C 1.862 178.816 176.870 0.140 0.000 1.081 310 L CA 0.872 55.778 54.840 0.109 0.000 0.752 310 L CB -0.228 41.885 42.059 0.090 0.000 0.896 310 L HN 0.402 nan 8.230 nan 0.000 0.433 311 D N 0.025 120.520 120.400 0.158 0.000 2.144 311 D HA -0.161 4.479 4.640 -0.002 0.000 0.200 311 D C 1.698 178.114 176.300 0.194 0.000 0.978 311 D CA 1.205 55.315 54.000 0.183 0.000 0.833 311 D CB -0.056 40.891 40.800 0.245 0.000 0.961 311 D HN 0.346 nan 8.370 nan 0.000 0.470 312 D N 0.249 120.809 120.400 0.266 0.000 2.084 312 D HA -0.139 4.500 4.640 -0.002 0.000 0.194 312 D C 1.837 178.199 176.300 0.104 0.000 0.990 312 D CA 0.398 54.564 54.000 0.277 0.000 0.826 312 D CB -0.571 40.470 40.800 0.402 0.000 0.971 312 D HN 0.117 nan 8.370 nan 0.000 0.453 313 F N 1.453 121.299 119.950 -0.173 0.000 2.161 313 F HA -0.207 4.320 4.527 -0.001 0.000 0.300 313 F C 2.532 178.181 175.800 -0.251 0.000 1.089 313 F CA 1.284 58.996 58.000 -0.480 0.000 1.282 313 F CB -0.507 38.204 39.000 -0.480 0.000 1.010 313 F HN -0.134 nan 8.300 nan 0.000 0.485 314 S N -0.533 115.084 115.700 -0.139 0.000 2.371 314 S HA -0.185 4.284 4.470 -0.002 0.000 0.224 314 S C 2.178 176.619 174.600 -0.265 0.000 1.029 314 S CA 1.367 59.431 58.200 -0.226 0.000 0.978 314 S CB -0.360 62.786 63.200 -0.089 0.000 0.833 314 S HN 0.296 nan 8.310 nan 0.000 0.466 315 K N 0.731 120.964 120.400 -0.278 0.000 2.148 315 K HA 0.022 4.341 4.320 -0.002 0.000 0.204 315 K C 1.631 177.854 176.600 -0.629 0.000 1.050 315 K CA 1.185 57.209 56.287 -0.437 0.000 0.942 315 K CB -0.891 31.177 32.500 -0.720 0.000 0.724 315 K HN 0.449 nan 8.250 nan 0.000 0.446 316 F N -0.303 119.129 119.950 -0.863 0.000 2.269 316 F HA 0.008 4.534 4.527 -0.001 0.000 0.301 316 F C 1.258 176.802 175.800 -0.427 0.000 1.082 316 F CA 1.860 59.379 58.000 -0.802 0.000 1.360 316 F CB 0.105 38.836 39.000 -0.448 0.000 1.041 316 F HN 0.222 nan 8.300 nan 0.000 0.512 317 G N -1.483 107.056 108.800 -0.434 0.000 2.198 317 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.156 317 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.156 317 G C -0.005 174.658 174.900 -0.395 0.000 1.012 317 G CA -0.196 44.660 45.100 -0.406 0.000 0.692 317 G HN 0.466 nan 8.290 nan 0.000 0.492 318 c N 0.175 118.435 118.600 -0.568 0.000 2.451 318 c HA 0.744 5.313 4.570 -0.002 0.000 0.391 318 c C 0.266 174.020 174.090 -0.560 0.000 1.286 318 c CA -0.380 55.534 56.329 -0.692 0.000 1.935 318 c CB 1.584 43.274 42.510 -1.366 0.000 2.188 318 c HN 0.531 nan 8.230 nan 0.000 0.523 319 D N -0.033 120.140 120.400 -0.378 0.000 2.313 319 D HA 0.208 4.847 4.640 -0.002 0.000 0.239 319 D C 0.773 177.035 176.300 -0.064 0.000 1.142 319 D CA -0.043 53.855 54.000 -0.170 0.000 0.847 319 D CB 0.693 41.447 40.800 -0.077 0.000 1.082 319 D HN 0.377 nan 8.370 nan 0.000 0.480 320 K N 2.351 122.739 120.400 -0.020 0.000 2.074 320 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 320 K C 1.310 177.969 176.600 0.098 0.000 1.048 320 K CA 1.139 57.482 56.287 0.094 0.000 0.926 320 K CB 0.025 32.558 32.500 0.055 0.000 0.713 320 K HN 0.447 nan 8.250 nan 0.000 0.444 321 N N 0.561 119.291 118.700 0.049 0.000 2.443 321 N HA -0.117 4.622 4.740 -0.002 0.000 0.184 321 N C 1.627 177.166 175.510 0.048 0.000 1.037 321 N CA 1.406 54.479 53.050 0.039 0.000 0.896 321 N CB -0.142 38.357 38.487 0.020 0.000 0.959 321 N HN 0.249 nan 8.380 nan 0.000 0.442 322 S N -0.231 115.517 115.700 0.080 0.000 2.515 322 S HA 0.005 4.474 4.470 -0.002 0.000 0.231 322 S C 1.784 176.434 174.600 0.083 0.000 0.987 322 S CA 0.190 58.441 58.200 0.085 0.000 0.936 322 S CB -0.322 62.950 63.200 0.120 0.000 0.766 322 S HN 0.008 nan 8.310 nan 0.000 0.528 323 V N 1.244 121.212 119.914 0.090 0.000 3.141 323 V HA -0.010 4.109 4.120 -0.002 0.000 0.265 323 V C 1.951 178.025 176.094 -0.034 0.000 1.126 323 V CA 1.658 63.957 62.300 -0.002 0.000 1.141 323 V CB -0.512 31.290 31.823 -0.036 0.000 0.743 323 V HN 0.561 nan 8.190 nan 0.000 0.492 324 D N -1.229 119.162 120.400 -0.015 0.000 3.050 324 D HA 0.068 4.707 4.640 -0.002 0.000 0.281 324 D C 0.859 177.139 176.300 -0.034 0.000 1.246 324 D CA 0.434 54.415 54.000 -0.031 0.000 1.073 324 D CB 0.687 41.478 40.800 -0.016 0.000 1.382 324 D HN 0.307 nan 8.370 nan 0.000 0.433 325 T N 1.379 115.924 114.554 -0.014 0.000 2.908 325 T HA -0.013 4.336 4.350 -0.002 0.000 0.325 325 T C 0.334 175.020 174.700 -0.023 0.000 1.092 325 T CA 0.446 62.539 62.100 -0.013 0.000 1.125 325 T CB 0.294 69.163 68.868 0.000 0.000 1.016 325 T HN 0.121 nan 8.240 nan 0.000 0.550 326 N N 0.694 119.381 118.700 -0.021 0.000 2.776 326 N HA 0.220 4.959 4.740 -0.002 0.000 0.245 326 N C 0.658 176.162 175.510 -0.010 0.000 1.121 326 N CA -0.346 52.690 53.050 -0.024 0.000 0.852 326 N CB 1.205 39.678 38.487 -0.024 0.000 1.142 326 N HN 0.483 nan 8.380 nan 0.000 0.514 327 T N 1.069 115.616 114.554 -0.011 0.000 2.866 327 T HA 0.112 4.461 4.350 -0.002 0.000 0.250 327 T C 0.502 175.196 174.700 -0.009 0.000 1.033 327 T CA 0.916 63.013 62.100 -0.005 0.000 1.145 327 T CB -0.002 68.865 68.868 -0.002 0.000 0.866 327 T HN 0.227 nan 8.240 nan 0.000 0.434 328 K N 2.476 122.855 120.400 -0.035 0.000 2.319 328 K HA 0.377 4.696 4.320 -0.002 0.000 0.265 328 K C 0.293 176.867 176.600 -0.045 0.000 1.000 328 K CA -0.079 56.170 56.287 -0.063 0.000 0.943 328 K CB 1.068 33.485 32.500 -0.138 0.000 0.950 328 K HN 0.402 nan 8.250 nan 0.000 0.485 329 V N -2.063 117.837 119.914 -0.023 0.000 3.158 329 V HA 0.529 4.648 4.120 -0.002 0.000 0.311 329 V C -0.811 175.304 176.094 0.035 0.000 1.181 329 V CA -1.388 60.953 62.300 0.069 0.000 1.054 329 V CB 1.039 32.951 31.823 0.148 0.000 1.085 329 V HN 0.695 nan 8.190 nan 0.000 0.446 330 W N 0.535 121.853 121.300 0.031 0.000 2.158 330 W HA 0.571 5.231 4.660 -0.001 0.000 0.339 330 W C 0.482 177.006 176.519 0.008 0.000 1.294 330 W CA 0.614 57.972 57.345 0.021 0.000 1.231 330 W CB 0.235 29.778 29.460 0.138 0.000 1.143 330 W HN 0.689 nan 8.180 nan 0.000 0.571 331 E N 1.047 121.355 120.200 0.180 0.000 2.390 331 E HA 0.445 4.794 4.350 -0.002 0.000 0.277 331 E C -1.621 175.067 176.600 0.146 0.000 0.939 331 E CA -0.912 55.561 56.400 0.122 0.000 0.769 331 E CB 1.786 31.504 29.700 0.030 0.000 1.251 331 E HN 0.187 nan 8.360 nan 0.000 0.450 332 c N 2.766 121.457 118.600 0.152 0.000 2.386 332 c HA 0.490 5.059 4.570 -0.002 0.000 0.318 332 c C -0.346 173.848 174.090 0.172 0.000 1.128 332 c CA -0.793 55.635 56.329 0.165 0.000 1.438 332 c CB -0.844 41.729 42.510 0.105 0.000 1.987 332 c HN 0.677 nan 8.230 nan 0.000 0.426 333 K N 0.845 121.402 120.400 0.262 0.000 2.507 333 K HA 0.578 4.897 4.320 -0.002 0.000 0.284 333 K C -1.380 175.381 176.600 0.270 0.000 1.038 333 K CA -0.951 55.477 56.287 0.236 0.000 0.903 333 K CB 1.220 33.859 32.500 0.231 0.000 1.531 333 K HN 0.268 nan 8.250 nan 0.000 0.430 334 K N 0.985 121.475 120.400 0.151 0.000 2.339 334 K HA 0.135 4.454 4.320 -0.002 0.000 0.286 334 K C -2.039 174.531 176.600 -0.050 0.000 1.050 334 K CA -1.782 54.543 56.287 0.064 0.000 0.956 334 K CB 0.820 33.328 32.500 0.013 0.000 0.990 334 K HN 0.301 nan 8.250 nan 0.000 0.475 335 P HA -0.146 nan 4.420 nan 0.000 0.217 335 P C -0.709 176.357 177.300 -0.389 0.000 1.150 335 P CA 1.168 63.739 63.100 -0.881 0.000 0.832 335 P CB 0.166 31.356 31.700 -0.850 0.000 0.787 336 Y N -1.757 118.366 120.300 -0.296 0.000 2.588 336 Y HA 0.322 4.871 4.550 -0.002 0.000 0.343 336 Y C 1.018 176.853 175.900 -0.109 0.000 1.065 336 Y CA -1.233 56.754 58.100 -0.188 0.000 1.038 336 Y CB 1.057 39.407 38.460 -0.183 0.000 1.297 336 Y HN -0.494 nan 8.280 nan 0.000 0.467 337 K N 2.004 121.890 120.400 -0.856 0.000 2.127 337 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 337 K C 1.301 177.664 176.600 -0.395 0.000 1.047 337 K CA 1.515 57.440 56.287 -0.603 0.000 0.927 337 K CB -0.391 31.704 32.500 -0.674 0.000 0.716 337 K HN 0.608 nan 8.250 nan 0.000 0.450 338 L N 1.017 122.002 121.223 -0.398 0.000 2.558 338 L HA 0.088 4.428 4.340 -0.002 0.000 0.225 338 L C 0.398 177.277 176.870 0.016 0.000 1.128 338 L CA 0.466 55.263 54.840 -0.073 0.000 0.868 338 L CB -0.494 41.613 42.059 0.080 0.000 1.006 338 L HN -0.143 nan 8.230 nan 0.000 0.454 339 S N -0.450 115.269 115.700 0.033 0.000 2.563 339 S HA 0.081 4.550 4.470 -0.002 0.000 0.284 339 S C 1.435 176.039 174.600 0.007 0.000 1.331 339 S CA 0.561 58.779 58.200 0.028 0.000 1.047 339 S CB 0.686 63.897 63.200 0.018 0.000 0.859 339 S HN 0.518 nan 8.310 nan 0.000 0.514 340 T N -0.534 114.028 114.554 0.013 0.000 3.054 340 T HA 0.318 4.667 4.350 -0.002 0.000 0.255 340 T C 0.159 174.869 174.700 0.017 0.000 1.035 340 T CA -0.058 62.046 62.100 0.007 0.000 0.941 340 T CB 0.033 68.902 68.868 0.002 0.000 1.026 340 T HN 0.380 nan 8.240 nan 0.000 0.533 341 K N 1.278 121.701 120.400 0.039 0.000 2.426 341 K HA 0.459 4.778 4.320 -0.002 0.000 0.251 341 K C -1.513 175.140 176.600 0.087 0.000 0.941 341 K CA -0.898 55.421 56.287 0.053 0.000 0.808 341 K CB 1.804 34.344 32.500 0.066 0.000 1.265 341 K HN 0.008 nan 8.250 nan 0.000 0.432 342 D N 1.201 121.651 120.400 0.084 0.000 2.341 342 D HA 0.217 4.856 4.640 -0.002 0.000 0.245 342 D C -0.631 175.782 176.300 0.189 0.000 1.106 342 D CA -0.076 54.003 54.000 0.131 0.000 0.905 342 D CB 1.400 42.258 40.800 0.098 0.000 1.202 342 D HN -0.012 nan 8.370 nan 0.000 0.426 343 V N 1.777 121.870 119.914 0.299 0.000 2.531 343 V HA 0.165 4.284 4.120 -0.002 0.000 0.301 343 V C -0.188 176.130 176.094 0.374 0.000 1.034 343 V CA -0.830 61.705 62.300 0.391 0.000 0.865 343 V CB 1.916 34.094 31.823 0.591 0.000 0.995 343 V HN 0.692 nan 8.190 nan 0.000 0.424 344 c N 5.201 123.989 118.600 0.314 0.000 2.442 344 c HA 0.499 5.068 4.570 -0.002 0.000 0.362 344 c C 0.442 174.715 174.090 0.305 0.000 1.242 344 c CA -0.435 56.075 56.329 0.301 0.000 1.741 344 c CB 0.167 42.829 42.510 0.253 0.000 2.378 344 c HN 0.675 nan 8.230 nan 0.000 0.549 345 V N 7.714 127.616 119.914 -0.020 0.000 2.513 345 V HA 0.592 4.711 4.120 -0.002 0.000 0.299 345 V C -2.241 173.213 176.094 -1.066 0.000 1.035 345 V CA -1.996 59.952 62.300 -0.587 0.000 0.889 345 V CB 2.203 33.468 31.823 -0.931 0.000 0.988 345 V HN 0.711 nan 8.190 nan 0.000 0.440 346 P HA 0.282 nan 4.420 nan 0.000 0.275 346 P C -2.332 174.220 177.300 -1.246 0.000 1.228 346 P CA -1.590 60.282 63.100 -2.047 0.000 0.786 346 P CB 0.560 31.365 31.700 -1.492 0.000 0.927 347 P HA -0.162 nan 4.420 nan 0.000 0.216 347 P C 1.594 178.649 177.300 -0.408 0.000 1.150 347 P CA 1.457 64.209 63.100 -0.581 0.000 0.837 347 P CB 0.107 31.569 31.700 -0.395 0.000 0.786 348 R N 0.463 120.743 120.500 -0.367 0.000 2.117 348 R HA -0.196 4.144 4.340 -0.002 0.000 0.243 348 R C 2.510 178.688 176.300 -0.204 0.000 1.143 348 R CA 1.782 57.769 56.100 -0.188 0.000 0.968 348 R CB -0.309 29.925 30.300 -0.110 0.000 0.863 348 R HN -0.023 nan 8.270 nan 0.000 0.444 349 R N 0.467 120.739 120.500 -0.379 0.000 2.093 349 R HA -0.005 4.334 4.340 -0.002 0.000 0.224 349 R C 2.086 178.213 176.300 -0.288 0.000 1.101 349 R CA 1.566 57.488 56.100 -0.297 0.000 0.979 349 R CB -0.350 29.648 30.300 -0.503 0.000 0.877 349 R HN 0.303 nan 8.270 nan 0.000 0.441 350 Q N 0.282 119.797 119.800 -0.475 0.000 2.224 350 Q HA -0.170 4.169 4.340 -0.002 0.000 0.203 350 Q C 1.416 177.322 176.000 -0.157 0.000 0.970 350 Q CA 1.708 57.261 55.803 -0.417 0.000 0.865 350 Q CB 0.093 28.500 28.738 -0.551 0.000 0.922 350 Q HN 0.686 nan 8.270 nan 0.000 0.445 351 E N -0.078 120.044 120.200 -0.129 0.000 2.358 351 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 351 E C 0.350 176.972 176.600 0.037 0.000 1.010 351 E CA -0.102 56.278 56.400 -0.034 0.000 0.856 351 E CB -0.128 29.553 29.700 -0.031 0.000 0.795 351 E HN 0.083 nan 8.360 nan 0.000 0.504 352 L N 2.267 123.518 121.223 0.045 0.000 2.534 352 L HA 0.035 4.374 4.340 -0.002 0.000 0.271 352 L C -0.686 176.270 176.870 0.144 0.000 1.178 352 L CA -0.146 54.764 54.840 0.116 0.000 0.907 352 L CB 0.796 42.932 42.059 0.127 0.000 1.164 352 L HN 0.333 nan 8.230 nan 0.000 0.482 353 c N 6.563 125.270 118.600 0.179 0.000 2.295 353 c HA 0.376 4.945 4.570 -0.002 0.000 0.331 353 c C 1.355 175.565 174.090 0.201 0.000 1.280 353 c CA -0.806 55.617 56.329 0.156 0.000 1.746 353 c CB -0.444 42.134 42.510 0.114 0.000 2.328 353 c HN 0.948 nan 8.230 nan 0.000 0.521 354 L N 5.756 127.071 121.223 0.153 0.000 2.592 354 L HA 0.294 4.633 4.340 -0.002 0.000 0.227 354 L C 1.607 178.560 176.870 0.139 0.000 1.127 354 L CA 0.790 55.743 54.840 0.188 0.000 0.884 354 L CB -1.207 40.955 42.059 0.172 0.000 1.065 354 L HN 1.135 nan 8.230 nan 0.000 0.457 355 G N 1.314 110.086 108.800 -0.048 0.000 2.750 355 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.228 355 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.228 355 G C -0.117 174.632 174.900 -0.252 0.000 1.367 355 G CA -0.238 44.634 45.100 -0.381 0.000 0.871 355 G HN 0.346 nan 8.290 nan 0.000 0.560 356 N N 0.550 119.027 118.700 -0.373 0.000 2.498 356 N HA 0.252 4.991 4.740 -0.002 0.000 0.277 356 N C 1.707 177.065 175.510 -0.253 0.000 1.208 356 N CA 0.226 53.129 53.050 -0.245 0.000 1.029 356 N CB -0.402 37.944 38.487 -0.236 0.000 1.403 356 N HN 0.493 nan 8.380 nan 0.000 0.500 357 I N 0.875 121.311 120.570 -0.223 0.000 2.394 357 I HA -0.207 3.962 4.170 -0.002 0.000 0.251 357 I C 1.470 177.474 176.117 -0.188 0.000 1.136 357 I CA 0.758 61.887 61.300 -0.285 0.000 1.425 357 I CB -0.019 37.894 38.000 -0.145 0.000 1.079 357 I HN 0.405 nan 8.210 nan 0.000 0.425 358 D N 0.828 121.157 120.400 -0.119 0.000 2.182 358 D HA -0.223 4.416 4.640 -0.002 0.000 0.201 358 D C 2.173 178.452 176.300 -0.036 0.000 0.986 358 D CA 1.005 54.963 54.000 -0.070 0.000 0.847 358 D CB -0.289 40.478 40.800 -0.055 0.000 0.942 358 D HN 0.349 nan 8.370 nan 0.000 0.467 359 R N 0.504 120.984 120.500 -0.034 0.000 2.120 359 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 359 R C 0.680 177.048 176.300 0.113 0.000 1.123 359 R CA 0.469 56.596 56.100 0.044 0.000 0.975 359 R CB 0.071 30.396 30.300 0.043 0.000 0.866 359 R HN 0.025 nan 8.270 nan 0.000 0.446 360 I N 2.569 123.153 120.570 0.023 0.000 2.618 360 I HA -0.093 4.076 4.170 -0.002 0.000 0.284 360 I C 0.100 176.337 176.117 0.201 0.000 1.146 360 I CA -0.156 61.187 61.300 0.071 0.000 1.425 360 I CB -0.453 37.513 38.000 -0.057 0.000 1.383 360 I HN -0.015 nan 8.210 nan 0.000 0.562 361 Y N 4.189 124.486 120.300 -0.004 0.000 2.497 361 Y HA 0.046 4.595 4.550 -0.000 0.000 0.334 361 Y C 0.997 176.885 175.900 -0.019 0.000 1.199 361 Y CA -0.430 57.667 58.100 -0.005 0.000 1.425 361 Y CB -0.040 38.428 38.460 0.013 0.000 1.291 361 Y HN 0.491 nan 8.280 nan 0.000 0.562 362 D N 2.701 123.150 120.400 0.082 0.000 2.382 362 D HA 0.032 4.671 4.640 -0.002 0.000 0.240 362 D C 0.150 176.472 176.300 0.037 0.000 1.146 362 D CA 0.180 54.192 54.000 0.021 0.000 0.897 362 D CB 0.379 41.162 40.800 -0.028 0.000 1.197 362 D HN 0.458 nan 8.370 nan 0.000 0.432 363 K N 0.463 120.858 120.400 -0.008 0.000 3.077 363 K HA -0.221 4.098 4.320 -0.002 0.000 0.264 363 K C -0.303 176.308 176.600 0.018 0.000 1.008 363 K CA 0.278 56.551 56.287 -0.022 0.000 0.740 363 K CB -1.143 31.343 32.500 -0.024 0.000 1.273 363 K HN 0.356 nan 8.250 nan 0.000 0.477 364 N N 1.121 119.840 118.700 0.031 0.000 2.640 364 N HA 0.098 4.837 4.740 -0.002 0.000 0.262 364 N C 0.300 175.832 175.510 0.038 0.000 1.174 364 N CA -0.325 52.756 53.050 0.051 0.000 0.791 364 N CB 1.156 39.699 38.487 0.092 0.000 1.279 364 N HN 0.057 nan 8.380 nan 0.000 0.535 365 L N 3.428 124.664 121.223 0.021 0.000 2.012 365 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 365 L C 1.986 178.945 176.870 0.149 0.000 1.073 365 L CA 1.627 56.487 54.840 0.032 0.000 0.748 365 L CB -0.479 41.608 42.059 0.046 0.000 0.891 365 L HN 0.622 nan 8.230 nan 0.000 0.431 366 L N -1.241 120.060 121.223 0.131 0.000 2.017 366 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 366 L C 2.454 179.421 176.870 0.161 0.000 1.073 366 L CA 1.966 56.896 54.840 0.150 0.000 0.745 366 L CB -0.547 41.569 42.059 0.096 0.000 0.894 366 L HN 0.349 nan 8.230 nan 0.000 0.432 367 M N -1.471 118.201 119.600 0.119 0.000 2.117 367 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 367 M C 2.144 178.566 176.300 0.203 0.000 1.065 367 M CA 1.876 57.250 55.300 0.124 0.000 1.114 367 M CB -0.149 32.480 32.600 0.049 0.000 1.361 367 M HN 0.427 nan 8.290 nan 0.000 0.408 368 I N 0.214 120.905 120.570 0.202 0.000 2.439 368 I HA -0.224 3.945 4.170 -0.002 0.000 0.251 368 I C 2.147 178.533 176.117 0.448 0.000 1.139 368 I CA 1.518 62.983 61.300 0.274 0.000 1.438 368 I CB -0.395 37.695 38.000 0.151 0.000 1.085 368 I HN 0.201 nan 8.210 nan 0.000 0.427 369 K N 0.488 121.177 120.400 0.482 0.000 2.025 369 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 369 K C 1.964 178.746 176.600 0.303 0.000 1.049 369 K CA 1.692 58.285 56.287 0.511 0.000 0.933 369 K CB -0.137 32.640 32.500 0.461 0.000 0.714 369 K HN 0.419 nan 8.250 nan 0.000 0.438 370 E N -0.658 119.697 120.200 0.258 0.000 2.077 370 E HA -0.248 4.102 4.350 -0.002 0.000 0.193 370 E C 2.027 178.784 176.600 0.261 0.000 0.989 370 E CA 1.415 57.935 56.400 0.200 0.000 0.800 370 E CB -0.223 29.580 29.700 0.172 0.000 0.746 370 E HN 0.429 nan 8.360 nan 0.000 0.452 371 H N 0.835 120.067 119.070 0.270 0.000 2.319 371 H HA -0.115 4.440 4.556 -0.001 0.000 0.297 371 H C 1.959 177.512 175.328 0.375 0.000 1.097 371 H CA 1.843 58.109 56.048 0.362 0.000 1.285 371 H CB -0.132 29.801 29.762 0.286 0.000 1.368 371 H HN 0.078 nan 8.280 nan 0.000 0.495 372 I N -0.255 120.522 120.570 0.345 0.000 2.315 372 I HA -0.241 3.929 4.170 -0.002 0.000 0.248 372 I C 2.110 178.326 176.117 0.165 0.000 1.117 372 I CA 0.854 62.315 61.300 0.268 0.000 1.404 372 I CB -0.137 38.059 38.000 0.328 0.000 1.071 372 I HN 0.280 nan 8.210 nan 0.000 0.419 373 L N 0.300 121.597 121.223 0.123 0.000 2.093 373 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 373 L C 2.805 179.659 176.870 -0.027 0.000 1.085 373 L CA 1.162 56.025 54.840 0.039 0.000 0.755 373 L CB -0.683 41.375 42.059 -0.002 0.000 0.904 373 L HN 0.226 nan 8.230 nan 0.000 0.435 374 A N 0.288 123.089 122.820 -0.032 0.000 1.930 374 A HA -0.155 4.165 4.320 -0.002 0.000 0.217 374 A C 2.224 179.730 177.584 -0.130 0.000 1.175 374 A CA 1.268 53.180 52.037 -0.207 0.000 0.627 374 A CB -0.563 18.321 19.000 -0.194 0.000 0.815 374 A HN 0.318 nan 8.150 nan 0.000 0.443 375 I N -0.218 120.413 120.570 0.101 0.000 2.163 375 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 375 I C 3.005 179.220 176.117 0.164 0.000 1.085 375 I CA 1.184 62.631 61.300 0.245 0.000 1.347 375 I CB -0.333 37.818 38.000 0.253 0.000 1.044 375 I HN 0.382 nan 8.210 nan 0.000 0.408 376 A N 0.947 123.831 122.820 0.107 0.000 1.877 376 A HA -0.195 4.125 4.320 -0.002 0.000 0.216 376 A C 2.271 179.860 177.584 0.009 0.000 1.186 376 A CA 1.592 53.686 52.037 0.095 0.000 0.620 376 A CB -0.861 18.208 19.000 0.115 0.000 0.822 376 A HN 0.366 nan 8.150 nan 0.000 0.443 377 I N -1.865 118.642 120.570 -0.105 0.000 2.099 377 I HA -0.330 3.839 4.170 -0.002 0.000 0.239 377 I C 2.471 178.449 176.117 -0.231 0.000 1.066 377 I CA 1.859 63.029 61.300 -0.217 0.000 1.324 377 I CB -0.573 37.199 38.000 -0.380 0.000 1.037 377 I HN 0.451 nan 8.210 nan 0.000 0.401 378 Y N 0.470 120.661 120.300 -0.182 0.000 2.128 378 Y HA -0.336 4.213 4.550 -0.002 0.000 0.284 378 Y C 2.701 178.476 175.900 -0.209 0.000 1.154 378 Y CA 1.589 59.519 58.100 -0.283 0.000 1.149 378 Y CB -0.351 37.929 38.460 -0.301 0.000 0.976 378 Y HN 0.148 nan 8.280 nan 0.000 0.505 379 E N 0.638 120.900 120.200 0.104 0.000 2.085 379 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 379 E C 2.232 178.845 176.600 0.023 0.000 0.994 379 E CA 1.810 58.261 56.400 0.084 0.000 0.801 379 E CB -0.416 29.368 29.700 0.140 0.000 0.743 379 E HN 0.413 nan 8.360 nan 0.000 0.453 380 S N -0.066 115.632 115.700 -0.004 0.000 2.382 380 S HA -0.179 4.290 4.470 -0.002 0.000 0.228 380 S C 2.049 176.589 174.600 -0.100 0.000 1.027 380 S CA 1.082 59.255 58.200 -0.045 0.000 0.991 380 S CB -0.371 62.779 63.200 -0.083 0.000 0.823 380 S HN 0.267 nan 8.310 nan 0.000 0.469 381 R N 0.629 121.057 120.500 -0.120 0.000 2.090 381 R HA 0.223 4.562 4.340 -0.002 0.000 0.228 381 R C 2.342 178.560 176.300 -0.136 0.000 1.110 381 R CA 1.415 57.428 56.100 -0.144 0.000 0.973 381 R CB -0.511 29.693 30.300 -0.160 0.000 0.869 381 R HN 0.453 nan 8.270 nan 0.000 0.440 382 I N 0.924 121.417 120.570 -0.129 0.000 2.252 382 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 382 I C 2.195 178.252 176.117 -0.100 0.000 1.102 382 I CA 1.292 62.518 61.300 -0.122 0.000 1.385 382 I CB -0.212 37.733 38.000 -0.092 0.000 1.064 382 I HN 0.164 nan 8.210 nan 0.000 0.414 383 L N 0.403 121.601 121.223 -0.043 0.000 2.027 383 L HA -0.218 4.121 4.340 -0.002 0.000 0.206 383 L C 2.609 179.489 176.870 0.016 0.000 1.074 383 L CA 1.191 56.047 54.840 0.025 0.000 0.745 383 L CB -0.560 41.580 42.059 0.135 0.000 0.898 383 L HN 0.139 nan 8.230 nan 0.000 0.433 384 K N 0.564 120.935 120.400 -0.047 0.000 2.103 384 K HA -0.217 4.102 4.320 -0.002 0.000 0.207 384 K C 2.195 178.758 176.600 -0.061 0.000 1.048 384 K CA 1.494 57.737 56.287 -0.074 0.000 0.930 384 K CB -0.180 32.200 32.500 -0.200 0.000 0.716 384 K HN 0.077 nan 8.250 nan 0.000 0.444 385 R N 0.267 120.708 120.500 -0.099 0.000 2.057 385 R HA -0.070 4.269 4.340 -0.002 0.000 0.229 385 R C 2.210 178.423 176.300 -0.146 0.000 1.136 385 R CA 1.659 57.697 56.100 -0.103 0.000 0.952 385 R CB -0.248 29.988 30.300 -0.107 0.000 0.848 385 R HN 0.098 nan 8.270 nan 0.000 0.430 386 K N -0.271 119.980 120.400 -0.248 0.000 2.034 386 K HA -0.195 4.124 4.320 -0.002 0.000 0.214 386 K C 0.371 176.656 176.600 -0.524 0.000 1.051 386 K CA 1.669 57.688 56.287 -0.447 0.000 0.931 386 K CB -0.133 31.954 32.500 -0.688 0.000 0.715 386 K HN 0.231 nan 8.250 nan 0.000 0.446 387 Y N 1.603 121.908 120.300 0.008 0.000 2.933 387 Y HA 0.107 4.656 4.550 -0.002 0.000 0.380 387 Y C 1.105 177.019 175.900 0.023 0.000 1.056 387 Y CA -0.352 57.761 58.100 0.022 0.000 1.704 387 Y CB -0.124 38.361 38.460 0.043 0.000 1.558 387 Y HN 0.141 nan 8.280 nan 0.000 0.501 388 K N -1.247 119.183 120.400 0.050 0.000 2.147 388 K HA -0.176 4.143 4.320 -0.002 0.000 0.205 388 K C 1.125 177.765 176.600 0.067 0.000 1.049 388 K CA 1.630 57.945 56.287 0.046 0.000 0.936 388 K CB 0.004 32.506 32.500 0.004 0.000 0.722 388 K HN 0.145 nan 8.250 nan 0.000 0.446 389 N N 1.218 119.964 118.700 0.075 0.000 2.120 389 N HA -0.061 4.678 4.740 -0.002 0.000 0.188 389 N C 0.276 175.836 175.510 0.082 0.000 1.024 389 N CA 1.029 54.121 53.050 0.070 0.000 0.852 389 N CB -0.044 38.484 38.487 0.069 0.000 1.003 389 N HN 0.310 nan 8.380 nan 0.000 0.424 390 K N 1.097 121.570 120.400 0.122 0.000 2.136 390 K HA 0.056 4.375 4.320 -0.002 0.000 0.237 390 K C -0.013 176.641 176.600 0.089 0.000 1.048 390 K CA -0.205 56.139 56.287 0.097 0.000 0.880 390 K CB 0.289 32.848 32.500 0.099 0.000 1.105 390 K HN 0.224 nan 8.250 nan 0.000 0.507 391 D N -0.082 120.357 120.400 0.065 0.000 2.217 391 D HA 0.069 4.708 4.640 -0.002 0.000 0.248 391 D C -0.052 176.287 176.300 0.065 0.000 1.008 391 D CA -0.475 53.559 54.000 0.058 0.000 0.914 391 D CB 1.120 41.935 40.800 0.025 0.000 1.182 391 D HN 0.305 nan 8.370 nan 0.000 0.451 392 D N 0.475 120.912 120.400 0.061 0.000 2.170 392 D HA -0.211 4.428 4.640 -0.002 0.000 0.193 392 D C 1.723 177.947 176.300 -0.127 0.000 1.004 392 D CA 1.422 55.416 54.000 -0.011 0.000 0.860 392 D CB 0.080 40.815 40.800 -0.109 0.000 0.931 392 D HN 0.340 nan 8.370 nan 0.000 0.448 393 K N 0.519 120.869 120.400 -0.084 0.000 2.074 393 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 393 K C 2.131 178.709 176.600 -0.036 0.000 1.048 393 K CA 1.077 57.320 56.287 -0.074 0.000 0.926 393 K CB -0.277 32.199 32.500 -0.041 0.000 0.713 393 K HN 0.398 nan 8.250 nan 0.000 0.444 394 E N -0.037 120.160 120.200 -0.005 0.000 2.086 394 E HA -0.060 4.289 4.350 -0.002 0.000 0.190 394 E C 2.067 178.687 176.600 0.033 0.000 0.975 394 E CA 0.412 56.814 56.400 0.003 0.000 0.813 394 E CB 0.162 29.855 29.700 -0.011 0.000 0.768 394 E HN -0.071 nan 8.360 nan 0.000 0.457 395 V N 1.182 121.161 119.914 0.107 0.000 2.332 395 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 395 V C 2.497 178.776 176.094 0.309 0.000 1.055 395 V CA 1.676 64.120 62.300 0.239 0.000 1.038 395 V CB -0.433 31.636 31.823 0.410 0.000 0.651 395 V HN 0.557 nan 8.190 nan 0.000 0.450 396 c N 0.421 119.131 118.600 0.183 0.000 2.398 396 c HA -0.242 4.327 4.570 -0.002 0.000 0.276 396 c C 2.833 177.033 174.090 0.184 0.000 1.222 396 c CA 1.800 58.197 56.329 0.112 0.000 1.746 396 c CB -1.025 41.378 42.510 -0.179 0.000 2.039 396 c HN 0.579 nan 8.230 nan 0.000 0.470 397 K N 0.189 120.658 120.400 0.114 0.000 2.063 397 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 397 K C 1.845 178.535 176.600 0.150 0.000 1.048 397 K CA 1.953 58.312 56.287 0.121 0.000 0.928 397 K CB -0.292 32.251 32.500 0.072 0.000 0.713 397 K HN 0.598 nan 8.250 nan 0.000 0.442 398 I N 1.136 121.777 120.570 0.119 0.000 2.179 398 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 398 I C 2.182 178.421 176.117 0.204 0.000 1.088 398 I CA 0.981 62.350 61.300 0.115 0.000 1.357 398 I CB -0.321 37.695 38.000 0.027 0.000 1.051 398 I HN 0.143 nan 8.210 nan 0.000 0.409 399 I N 0.967 121.689 120.570 0.253 0.000 2.264 399 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 399 I C 2.150 178.491 176.117 0.374 0.000 1.111 399 I CA 1.583 63.057 61.300 0.289 0.000 1.382 399 I CB -1.439 36.745 38.000 0.308 0.000 1.060 399 I HN 0.349 nan 8.210 nan 0.000 0.418 400 N N 1.504 120.429 118.700 0.375 0.000 2.166 400 N HA -0.175 4.564 4.740 -0.002 0.000 0.186 400 N C 1.756 177.495 175.510 0.382 0.000 1.019 400 N CA 1.195 54.491 53.050 0.411 0.000 0.856 400 N CB -0.224 38.428 38.487 0.274 0.000 0.993 400 N HN 0.453 nan 8.380 nan 0.000 0.426 401 K N -0.331 120.247 120.400 0.296 0.000 2.097 401 K HA 0.026 4.345 4.320 -0.002 0.000 0.205 401 K C 1.870 178.646 176.600 0.294 0.000 1.050 401 K CA 1.194 57.645 56.287 0.274 0.000 0.938 401 K CB -0.117 32.521 32.500 0.229 0.000 0.718 401 K HN 0.089 nan 8.250 nan 0.000 0.442 402 T N 0.855 115.585 114.554 0.293 0.000 2.904 402 T HA -0.078 4.271 4.350 -0.002 0.000 0.267 402 T C 1.349 176.238 174.700 0.315 0.000 1.059 402 T CA 0.700 62.962 62.100 0.270 0.000 1.137 402 T CB -0.213 68.795 68.868 0.232 0.000 0.879 402 T HN 0.185 nan 8.240 nan 0.000 0.467 403 F N 2.418 122.527 119.950 0.265 0.000 2.134 403 F HA 0.021 4.547 4.527 -0.001 0.000 0.299 403 F C 2.379 178.323 175.800 0.240 0.000 1.097 403 F CA 1.032 59.224 58.000 0.320 0.000 1.264 403 F CB -0.593 38.705 39.000 0.497 0.000 1.001 403 F HN 0.133 nan 8.300 nan 0.000 0.479 404 A N -0.031 122.934 122.820 0.241 0.000 1.933 404 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 404 A C 1.956 179.503 177.584 -0.061 0.000 1.175 404 A CA 1.948 54.007 52.037 0.037 0.000 0.628 404 A CB -0.976 18.110 19.000 0.144 0.000 0.814 404 A HN 0.447 nan 8.150 nan 0.000 0.444 405 D N 0.027 120.472 120.400 0.075 0.000 2.117 405 D HA -0.095 4.545 4.640 -0.002 0.000 0.198 405 D C 1.812 178.109 176.300 -0.006 0.000 0.982 405 D CA 1.054 55.117 54.000 0.106 0.000 0.828 405 D CB -0.331 40.632 40.800 0.270 0.000 0.967 405 D HN 0.518 nan 8.370 nan 0.000 0.464 406 I N 0.531 121.079 120.570 -0.037 0.000 2.286 406 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 406 I C 2.546 178.465 176.117 -0.331 0.000 1.115 406 I CA 0.748 62.003 61.300 -0.076 0.000 1.392 406 I CB -0.104 37.906 38.000 0.018 0.000 1.065 406 I HN -0.072 nan 8.210 nan 0.000 0.418 407 R N 0.999 121.122 120.500 -0.628 0.000 2.081 407 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 407 R C 1.872 177.757 176.300 -0.692 0.000 1.131 407 R CA 1.800 57.199 56.100 -1.168 0.000 0.960 407 R CB -0.149 29.461 30.300 -1.149 0.000 0.856 407 R HN 0.303 nan 8.270 nan 0.000 0.436 408 D N 0.244 120.415 120.400 -0.383 0.000 2.178 408 D HA -0.122 4.517 4.640 -0.002 0.000 0.202 408 D C 1.924 178.131 176.300 -0.156 0.000 0.974 408 D CA 1.191 55.048 54.000 -0.239 0.000 0.841 408 D CB 0.032 40.739 40.800 -0.155 0.000 0.953 408 D HN 0.348 nan 8.370 nan 0.000 0.478 409 I N 0.801 121.310 120.570 -0.102 0.000 2.202 409 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 409 I C 2.422 178.524 176.117 -0.025 0.000 1.091 409 I CA 0.773 62.062 61.300 -0.020 0.000 1.368 409 I CB -0.075 37.958 38.000 0.054 0.000 1.058 409 I HN -0.078 nan 8.210 nan 0.000 0.410 410 I N 0.553 121.090 120.570 -0.056 0.000 2.394 410 I HA -0.180 3.989 4.170 -0.002 0.000 0.251 410 I C 2.423 178.533 176.117 -0.013 0.000 1.136 410 I CA 1.435 62.755 61.300 0.033 0.000 1.425 410 I CB -0.617 37.434 38.000 0.085 0.000 1.079 410 I HN 0.257 nan 8.210 nan 0.000 0.425 411 G N -0.271 108.440 108.800 -0.147 0.000 2.744 411 G HA2 0.106 4.065 3.960 -0.002 0.000 0.211 411 G HA3 0.106 4.065 3.960 -0.002 0.000 0.211 411 G C 1.400 176.254 174.900 -0.076 0.000 1.143 411 G CA 0.534 45.561 45.100 -0.123 0.000 0.788 411 G HN 0.559 nan 8.290 nan 0.000 0.534 412 G N -0.310 108.448 108.800 -0.069 0.000 2.143 412 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.248 412 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.248 412 G C 0.911 175.743 174.900 -0.113 0.000 0.991 412 G CA 1.344 46.401 45.100 -0.072 0.000 0.689 412 G HN 1.280 nan 8.290 nan 0.000 0.522 413 T N -2.456 112.027 114.554 -0.118 0.000 3.176 413 T HA 0.439 4.788 4.350 -0.002 0.000 0.263 413 T C 0.216 174.847 174.700 -0.115 0.000 1.021 413 T CA 0.500 62.524 62.100 -0.127 0.000 0.905 413 T CB 0.777 69.593 68.868 -0.087 0.000 1.057 413 T HN 0.431 nan 8.240 nan 0.000 0.558 414 D N 0.021 120.362 120.400 -0.099 0.000 2.264 414 D HA 0.243 4.882 4.640 -0.002 0.000 0.250 414 D C 0.271 176.562 176.300 -0.015 0.000 1.113 414 D CA -0.690 53.306 54.000 -0.008 0.000 0.871 414 D CB 0.703 41.549 40.800 0.076 0.000 1.167 414 D HN 0.122 nan 8.370 nan 0.000 0.447 415 Y N 1.788 122.100 120.300 0.021 0.000 2.519 415 Y HA 0.075 4.624 4.550 -0.001 0.000 0.287 415 Y C 0.471 176.583 175.900 0.353 0.000 1.128 415 Y CA 0.080 58.268 58.100 0.146 0.000 1.282 415 Y CB 0.262 38.790 38.460 0.112 0.000 1.027 415 Y HN 0.572 nan 8.280 nan 0.000 0.551 416 W N 2.264 123.789 121.300 0.375 0.000 1.738 416 W HA 0.158 4.818 4.660 -0.001 0.000 0.399 416 W C -0.155 176.454 176.519 0.150 0.000 0.744 416 W CA -0.497 57.022 57.345 0.290 0.000 1.695 416 W CB -0.283 29.358 29.460 0.302 0.000 1.820 416 W HN -0.058 nan 8.180 nan 0.000 0.262 417 N N 3.764 122.378 118.700 -0.143 0.000 3.050 417 N HA -0.065 4.674 4.740 -0.002 0.000 0.289 417 N C -0.053 175.245 175.510 -0.353 0.000 1.209 417 N CA 0.372 53.294 53.050 -0.214 0.000 1.154 417 N CB -0.119 38.264 38.487 -0.175 0.000 1.444 417 N HN 0.289 nan 8.380 nan 0.000 0.529 418 D N -0.091 120.043 120.400 -0.444 0.000 2.511 418 D HA -0.025 4.614 4.640 -0.002 0.000 0.276 418 D C 1.421 177.564 176.300 -0.263 0.000 1.220 418 D CA -0.663 53.110 54.000 -0.379 0.000 1.077 418 D CB 0.288 40.835 40.800 -0.421 0.000 1.126 418 D HN 0.066 nan 8.370 nan 0.000 0.583 419 L N 0.410 121.543 121.223 -0.150 0.000 2.012 419 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 419 L C 2.216 179.007 176.870 -0.131 0.000 1.073 419 L CA 1.965 56.695 54.840 -0.184 0.000 0.748 419 L CB -1.174 40.882 42.059 -0.006 0.000 0.891 419 L HN 0.459 nan 8.230 nan 0.000 0.431 420 S N -0.002 115.666 115.700 -0.054 0.000 2.365 420 S HA -0.230 4.239 4.470 -0.002 0.000 0.225 420 S C 1.863 176.453 174.600 -0.018 0.000 1.039 420 S CA 1.445 59.636 58.200 -0.016 0.000 1.033 420 S CB -0.687 62.535 63.200 0.037 0.000 0.887 420 S HN 0.594 nan 8.310 nan 0.000 0.447 421 N N 1.424 120.107 118.700 -0.028 0.000 2.043 421 N HA -0.111 4.628 4.740 -0.002 0.000 0.193 421 N C 1.779 177.250 175.510 -0.065 0.000 1.037 421 N CA 1.404 54.442 53.050 -0.019 0.000 0.851 421 N CB -0.253 38.213 38.487 -0.034 0.000 1.027 421 N HN 0.340 nan 8.380 nan 0.000 0.422 422 R N 0.531 120.943 120.500 -0.146 0.000 2.103 422 R HA -0.070 4.269 4.340 -0.002 0.000 0.242 422 R C 2.307 178.538 176.300 -0.114 0.000 1.142 422 R CA 1.643 57.639 56.100 -0.174 0.000 0.960 422 R CB -0.091 30.017 30.300 -0.320 0.000 0.858 422 R HN 0.302 nan 8.270 nan 0.000 0.439 423 K N 0.064 120.404 120.400 -0.100 0.000 2.097 423 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 423 K C 1.962 178.543 176.600 -0.031 0.000 1.050 423 K CA 0.840 57.087 56.287 -0.067 0.000 0.938 423 K CB -0.150 32.312 32.500 -0.064 0.000 0.718 423 K HN 0.023 nan 8.250 nan 0.000 0.442 424 L N 0.837 122.058 121.223 -0.003 0.000 1.994 424 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 424 L C 2.013 178.917 176.870 0.058 0.000 1.071 424 L CA 1.496 56.365 54.840 0.050 0.000 0.745 424 L CB -0.323 41.795 42.059 0.100 0.000 0.892 424 L HN -0.102 nan 8.230 nan 0.000 0.431 425 V N -0.029 119.907 119.914 0.036 0.000 2.407 425 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 425 V C 2.562 178.670 176.094 0.024 0.000 1.055 425 V CA 1.747 64.071 62.300 0.040 0.000 1.049 425 V CB -1.503 30.324 31.823 0.006 0.000 0.662 425 V HN 0.646 nan 8.190 nan 0.000 0.455 426 G N -0.255 108.539 108.800 -0.010 0.000 2.418 426 G HA2 -0.314 3.646 3.960 -0.002 0.000 0.217 426 G HA3 -0.314 3.646 3.960 -0.002 0.000 0.217 426 G C 1.589 176.480 174.900 -0.016 0.000 1.158 426 G CA 1.144 46.231 45.100 -0.021 0.000 0.771 426 G HN 0.455 nan 8.290 nan 0.000 0.545 427 K N 0.717 121.111 120.400 -0.011 0.000 2.026 427 K HA 0.035 4.354 4.320 -0.002 0.000 0.208 427 K C 2.380 178.973 176.600 -0.011 0.000 1.048 427 K CA 1.058 57.337 56.287 -0.013 0.000 0.929 427 K CB -0.599 31.894 32.500 -0.011 0.000 0.713 427 K HN 0.375 nan 8.250 nan 0.000 0.439 428 I N 1.018 121.599 120.570 0.017 0.000 2.208 428 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 428 I C 1.640 177.784 176.117 0.045 0.000 1.097 428 I CA 1.187 62.489 61.300 0.003 0.000 1.363 428 I CB -0.401 37.654 38.000 0.091 0.000 1.051 428 I HN 0.242 nan 8.210 nan 0.000 0.413 429 N N 0.424 119.154 118.700 0.050 0.000 2.223 429 N HA -0.156 4.583 4.740 -0.002 0.000 0.185 429 N C 1.899 177.352 175.510 -0.095 0.000 1.016 429 N CA 1.929 54.995 53.050 0.027 0.000 0.863 429 N CB -0.667 37.830 38.487 0.016 0.000 0.983 429 N HN 0.479 nan 8.380 nan 0.000 0.429 430 T N -1.715 112.787 114.554 -0.087 0.000 3.025 430 T HA -0.006 4.343 4.350 -0.002 0.000 0.270 430 T C 1.071 175.659 174.700 -0.187 0.000 1.126 430 T CA 0.752 62.783 62.100 -0.114 0.000 1.105 430 T CB -0.142 68.682 68.868 -0.074 0.000 0.884 430 T HN 0.123 nan 8.240 nan 0.000 0.522 431 N N 1.488 120.034 118.700 -0.258 0.000 2.322 431 N HA 0.109 4.848 4.740 -0.002 0.000 0.194 431 N C 0.317 175.299 175.510 -0.880 0.000 1.126 431 N CA 0.005 52.836 53.050 -0.366 0.000 0.845 431 N CB 0.463 38.819 38.487 -0.219 0.000 0.976 431 N HN 0.409 nan 8.380 nan 0.000 0.475 432 S N 2.086 117.168 115.700 -1.030 0.000 2.549 432 S HA 0.020 4.489 4.470 -0.002 0.000 0.286 432 S C 1.178 175.407 174.600 -0.618 0.000 1.314 432 S CA -0.480 56.944 58.200 -1.292 0.000 1.062 432 S CB 0.394 63.260 63.200 -0.557 0.000 0.865 432 S HN 0.364 nan 8.310 nan 0.000 0.498 433 N N 3.565 121.962 118.700 -0.504 0.000 2.270 433 N HA 0.021 4.760 4.740 -0.002 0.000 0.198 433 N C -0.801 174.525 175.510 -0.307 0.000 1.117 433 N CA -0.106 52.756 53.050 -0.313 0.000 0.845 433 N CB -0.385 37.958 38.487 -0.241 0.000 0.980 433 N HN 0.574 nan 8.380 nan 0.000 0.486 434 Y N 0.163 120.382 120.300 -0.134 0.000 2.359 434 Y HA 0.095 4.643 4.550 -0.002 0.000 0.330 434 Y C 1.719 177.548 175.900 -0.120 0.000 1.143 434 Y CA -0.324 57.727 58.100 -0.081 0.000 1.318 434 Y CB 1.524 39.968 38.460 -0.027 0.000 1.234 434 Y HN -0.211 nan 8.280 nan 0.000 0.522 435 V N 3.400 123.293 119.914 -0.034 0.000 2.332 435 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 435 V C 0.552 176.528 176.094 -0.196 0.000 1.055 435 V CA 1.761 63.953 62.300 -0.179 0.000 1.038 435 V CB -0.406 31.219 31.823 -0.329 0.000 0.651 435 V HN 0.657 nan 8.190 nan 0.000 0.450 436 H N 1.811 120.925 119.070 0.075 0.000 2.594 436 H HA 0.466 5.020 4.556 -0.003 0.000 0.304 436 H C 0.001 175.344 175.328 0.024 0.000 1.068 436 H CA -0.290 55.779 56.048 0.035 0.000 1.308 436 H CB 0.348 30.123 29.762 0.022 0.000 1.409 436 H HN 0.374 nan 8.280 nan 0.000 0.460 437 R N 3.463 124.034 120.500 0.118 0.000 2.207 437 R HA 0.194 4.533 4.340 -0.002 0.000 0.334 437 R C -0.243 176.075 176.300 0.030 0.000 1.013 437 R CA -0.552 55.578 56.100 0.051 0.000 0.858 437 R CB 0.544 30.849 30.300 0.010 0.000 1.094 437 R HN 0.772 nan 8.270 nan 0.000 0.457 438 N N 0.469 119.174 118.700 0.009 0.000 2.934 438 N HA 0.154 4.893 4.740 -0.002 0.000 0.253 438 N C -0.133 175.363 175.510 -0.023 0.000 1.466 438 N CA -0.981 52.062 53.050 -0.012 0.000 0.858 438 N CB 0.862 39.336 38.487 -0.020 0.000 1.459 438 N HN 0.055 nan 8.380 nan 0.000 0.532 439 K N -0.453 119.930 120.400 -0.029 0.000 2.063 439 K HA -0.250 4.069 4.320 -0.002 0.000 0.208 439 K C 1.545 178.124 176.600 -0.035 0.000 1.048 439 K CA 1.730 57.999 56.287 -0.030 0.000 0.928 439 K CB -0.096 32.382 32.500 -0.036 0.000 0.713 439 K HN 0.674 nan 8.250 nan 0.000 0.442 440 Q N 0.959 120.730 119.800 -0.048 0.000 2.084 440 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 440 Q C 1.619 177.558 176.000 -0.101 0.000 0.978 440 Q CA 1.507 57.272 55.803 -0.064 0.000 0.844 440 Q CB 0.073 28.773 28.738 -0.064 0.000 0.898 440 Q HN 0.263 nan 8.270 nan 0.000 0.426 441 N N 0.846 119.467 118.700 -0.131 0.000 2.171 441 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 441 N C 1.238 176.668 175.510 -0.134 0.000 1.021 441 N CA 1.385 54.269 53.050 -0.277 0.000 0.854 441 N CB -0.322 37.994 38.487 -0.286 0.000 0.994 441 N HN 0.305 nan 8.380 nan 0.000 0.426 442 D N 0.830 121.223 120.400 -0.011 0.000 2.123 442 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 442 D C 1.882 178.271 176.300 0.150 0.000 0.992 442 D CA 1.107 55.170 54.000 0.105 0.000 0.833 442 D CB -0.128 40.707 40.800 0.059 0.000 0.954 442 D HN 0.209 nan 8.370 nan 0.000 0.455 443 K N 0.757 121.189 120.400 0.054 0.000 2.057 443 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 443 K C 1.962 178.599 176.600 0.061 0.000 1.049 443 K CA 0.646 56.959 56.287 0.044 0.000 0.931 443 K CB -0.577 31.921 32.500 -0.004 0.000 0.714 443 K HN 0.050 nan 8.250 nan 0.000 0.440 444 L N 0.395 121.632 121.223 0.022 0.000 2.012 444 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 444 L C 2.184 179.160 176.870 0.176 0.000 1.073 444 L CA 1.978 56.834 54.840 0.026 0.000 0.748 444 L CB -0.852 41.112 42.059 -0.157 0.000 0.891 444 L HN 0.331 nan 8.230 nan 0.000 0.431 445 F N 1.107 121.136 119.950 0.131 0.000 2.113 445 F HA -0.195 4.332 4.527 0.000 0.000 0.297 445 F C 2.673 178.618 175.800 0.241 0.000 1.103 445 F CA 1.462 59.624 58.000 0.271 0.000 1.248 445 F CB -0.310 38.853 39.000 0.270 0.000 0.999 445 F HN -0.000 nan 8.300 nan 0.000 0.475 446 R N 0.221 120.732 120.500 0.019 0.000 2.096 446 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 446 R C 1.747 178.104 176.300 0.095 0.000 1.127 446 R CA 1.486 57.590 56.100 0.008 0.000 0.968 446 R CB -0.671 29.716 30.300 0.144 0.000 0.861 446 R HN 0.339 nan 8.270 nan 0.000 0.440 447 D N 0.709 121.163 120.400 0.091 0.000 2.144 447 D HA -0.114 4.525 4.640 -0.002 0.000 0.200 447 D C 1.675 178.066 176.300 0.151 0.000 0.978 447 D CA 1.081 55.157 54.000 0.127 0.000 0.833 447 D CB -0.025 40.828 40.800 0.087 0.000 0.961 447 D HN 0.360 nan 8.370 nan 0.000 0.470 448 E N -0.396 119.864 120.200 0.100 0.000 2.072 448 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 448 E C 1.849 178.501 176.600 0.088 0.000 0.985 448 E CA 0.461 56.919 56.400 0.097 0.000 0.801 448 E CB -0.102 29.674 29.700 0.127 0.000 0.750 448 E HN 0.292 nan 8.360 nan 0.000 0.452 449 W N 1.380 122.532 121.300 -0.246 0.000 2.388 449 W HA -0.159 4.501 4.660 0.000 0.000 0.294 449 W C 1.909 178.403 176.519 -0.041 0.000 1.212 449 W CA 0.957 58.163 57.345 -0.230 0.000 1.271 449 W CB -0.427 28.760 29.460 -0.456 0.000 1.126 449 W HN 0.219 nan 8.180 nan 0.000 0.535 450 W N 1.846 123.093 121.300 -0.088 0.000 2.338 450 W HA -0.264 4.395 4.660 -0.002 0.000 0.304 450 W C 1.739 178.164 176.519 -0.156 0.000 1.212 450 W CA 2.116 59.349 57.345 -0.188 0.000 1.264 450 W CB -0.407 29.000 29.460 -0.089 0.000 1.142 450 W HN -0.093 nan 8.180 nan 0.000 0.512 451 K N 0.064 120.395 120.400 -0.116 0.000 2.103 451 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 451 K C 1.813 178.250 176.600 -0.272 0.000 1.048 451 K CA 1.851 58.025 56.287 -0.188 0.000 0.930 451 K CB -0.635 31.855 32.500 -0.017 0.000 0.716 451 K HN 0.058 nan 8.250 nan 0.000 0.444 452 V N 2.050 121.825 119.914 -0.231 0.000 2.427 452 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 452 V C 2.101 177.987 176.094 -0.347 0.000 1.051 452 V CA 1.854 64.022 62.300 -0.219 0.000 1.048 452 V CB -0.441 31.321 31.823 -0.101 0.000 0.666 452 V HN 0.408 nan 8.190 nan 0.000 0.456 453 I N -1.320 118.901 120.570 -0.582 0.000 3.968 453 I HA 0.087 4.256 4.170 -0.002 0.000 0.328 453 I C 2.191 177.931 176.117 -0.628 0.000 1.290 453 I CA 0.405 61.352 61.300 -0.588 0.000 1.163 453 I CB -0.437 37.089 38.000 -0.791 0.000 1.024 453 I HN 0.266 nan 8.210 nan 0.000 0.413 454 K N 2.424 122.260 120.400 -0.941 0.000 2.113 454 K HA -0.239 4.080 4.320 -0.002 0.000 0.208 454 K C 2.010 178.440 176.600 -0.284 0.000 1.047 454 K CA 1.766 57.447 56.287 -1.011 0.000 0.928 454 K CB -0.455 31.259 32.500 -1.311 0.000 0.716 454 K HN 0.371 nan 8.250 nan 0.000 0.446 455 K N 1.024 121.297 120.400 -0.212 0.000 2.009 455 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 455 K C 1.685 178.283 176.600 -0.003 0.000 1.049 455 K CA 2.111 58.373 56.287 -0.042 0.000 0.929 455 K CB -0.130 32.333 32.500 -0.061 0.000 0.714 455 K HN 0.118 nan 8.250 nan 0.000 0.440 456 D N 0.115 120.462 120.400 -0.089 0.000 2.123 456 D HA -0.147 4.492 4.640 -0.002 0.000 0.196 456 D C 1.882 178.162 176.300 -0.034 0.000 0.992 456 D CA 1.038 54.990 54.000 -0.079 0.000 0.833 456 D CB -0.115 40.615 40.800 -0.118 0.000 0.954 456 D HN 0.040 nan 8.370 nan 0.000 0.455 457 V N 0.419 120.332 119.914 -0.000 0.000 2.307 457 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 457 V C 2.167 178.447 176.094 0.310 0.000 1.045 457 V CA 1.380 63.778 62.300 0.163 0.000 1.024 457 V CB -0.550 31.420 31.823 0.246 0.000 0.651 457 V HN 0.431 nan 8.190 nan 0.000 0.449 458 W N 1.057 122.459 121.300 0.170 0.000 2.358 458 W HA -0.188 4.471 4.660 -0.002 0.000 0.303 458 W C 2.321 178.814 176.519 -0.044 0.000 1.208 458 W CA 1.715 59.012 57.345 -0.080 0.000 1.274 458 W CB -0.261 29.018 29.460 -0.300 0.000 1.138 458 W HN 0.336 nan 8.180 nan 0.000 0.515 459 N N 1.035 119.652 118.700 -0.138 0.000 2.058 459 N HA -0.194 4.545 4.740 -0.002 0.000 0.191 459 N C 1.883 177.263 175.510 -0.216 0.000 1.037 459 N CA 2.750 55.678 53.050 -0.203 0.000 0.848 459 N CB -1.076 37.364 38.487 -0.078 0.000 1.021 459 N HN 0.252 nan 8.380 nan 0.000 0.422 460 V N -0.541 119.274 119.914 -0.166 0.000 2.759 460 V HA 0.016 4.135 4.120 -0.002 0.000 0.256 460 V C 1.957 177.974 176.094 -0.127 0.000 1.080 460 V CA 1.121 63.322 62.300 -0.165 0.000 1.101 460 V CB -0.595 31.130 31.823 -0.163 0.000 0.698 460 V HN 0.193 nan 8.190 nan 0.000 0.477 461 I N 1.480 121.955 120.570 -0.158 0.000 3.059 461 I HA -0.049 4.120 4.170 -0.002 0.000 0.270 461 I C 2.088 178.046 176.117 -0.264 0.000 1.238 461 I CA 1.214 62.431 61.300 -0.138 0.000 1.478 461 I CB 0.176 38.184 38.000 0.014 0.000 1.097 461 I HN 0.597 nan 8.210 nan 0.000 0.455 462 S N -1.952 113.493 115.700 -0.425 0.000 2.539 462 S HA -0.046 4.423 4.470 -0.002 0.000 0.221 462 S C 1.243 175.791 174.600 -0.086 0.000 0.987 462 S CA -0.659 57.339 58.200 -0.337 0.000 0.929 462 S CB -0.603 62.172 63.200 -0.709 0.000 0.832 462 S HN 0.590 nan 8.310 nan 0.000 0.492 463 W N 3.413 124.554 121.300 -0.265 0.000 2.632 463 W HA -0.015 4.644 4.660 -0.001 0.000 0.248 463 W C 1.752 178.146 176.519 -0.207 0.000 1.259 463 W CA 0.868 58.102 57.345 -0.186 0.000 1.288 463 W CB -0.159 29.200 29.460 -0.170 0.000 1.136 463 W HN 0.306 nan 8.180 nan 0.000 0.640 464 V N -2.295 117.461 119.914 -0.263 0.000 2.913 464 V HA -0.036 4.083 4.120 -0.002 0.000 0.260 464 V C 0.552 176.309 176.094 -0.563 0.000 1.098 464 V CA 0.581 62.603 62.300 -0.463 0.000 1.121 464 V CB -1.485 29.995 31.823 -0.571 0.000 0.714 464 V HN -0.108 nan 8.190 nan 0.000 0.487 465 F N 2.148 121.997 119.950 -0.169 0.000 2.404 465 F HA 0.445 4.971 4.527 -0.002 0.000 0.345 465 F C 1.661 177.341 175.800 -0.201 0.000 1.110 465 F CA -1.331 56.582 58.000 -0.145 0.000 1.130 465 F CB 1.506 40.452 39.000 -0.090 0.000 1.129 465 F HN 0.045 nan 8.300 nan 0.000 0.500 466 K N 0.527 120.931 120.400 0.007 0.000 2.144 466 K HA -0.233 4.087 4.320 -0.002 0.000 0.209 466 K C -0.031 176.528 176.600 -0.067 0.000 1.047 466 K CA 1.886 58.122 56.287 -0.085 0.000 0.927 466 K CB 0.004 32.477 32.500 -0.044 0.000 0.716 466 K HN 0.517 nan 8.250 nan 0.000 0.454 467 D N 0.107 120.510 120.400 0.005 0.000 2.757 467 D HA 0.161 4.800 4.640 -0.002 0.000 0.249 467 D C -0.295 176.030 176.300 0.042 0.000 1.168 467 D CA -0.445 53.561 54.000 0.009 0.000 0.870 467 D CB 1.823 42.625 40.800 0.003 0.000 1.411 467 D HN 0.020 nan 8.370 nan 0.000 0.525 468 K N 1.041 121.474 120.400 0.054 0.000 2.444 468 K HA -0.158 4.161 4.320 -0.002 0.000 0.200 468 K C 1.521 178.168 176.600 0.078 0.000 1.045 468 K CA 1.096 57.433 56.287 0.084 0.000 0.934 468 K CB 0.248 32.804 32.500 0.093 0.000 0.756 468 K HN 0.322 nan 8.250 nan 0.000 0.477 469 T N -0.565 114.014 114.554 0.042 0.000 3.009 469 T HA -0.018 4.331 4.350 -0.002 0.000 0.258 469 T C 1.697 176.389 174.700 -0.013 0.000 1.063 469 T CA 0.640 62.754 62.100 0.023 0.000 1.139 469 T CB 0.120 68.993 68.868 0.009 0.000 0.890 469 T HN -0.035 nan 8.240 nan 0.000 0.471 470 V N 0.684 120.566 119.914 -0.054 0.000 2.250 470 V HA -0.097 4.022 4.120 -0.002 0.000 0.250 470 V C 1.794 177.756 176.094 -0.219 0.000 1.060 470 V CA 1.155 63.353 62.300 -0.169 0.000 1.030 470 V CB -0.739 30.916 31.823 -0.280 0.000 0.643 470 V HN 0.606 nan 8.190 nan 0.000 0.445 471 c N 1.555 120.047 118.600 -0.179 0.000 2.298 471 c HA 0.552 5.121 4.570 -0.002 0.000 0.323 471 c C -0.007 174.244 174.090 0.268 0.000 1.284 471 c CA -1.091 55.220 56.329 -0.031 0.000 1.577 471 c CB -0.327 42.127 42.510 -0.093 0.000 2.249 471 c HN 0.484 nan 8.230 nan 0.000 0.497 472 K N 3.833 124.365 120.400 0.220 0.000 2.270 472 K HA 0.240 4.559 4.320 -0.002 0.000 0.255 472 K C 0.731 177.226 176.600 -0.175 0.000 0.936 472 K CA -0.493 55.887 56.287 0.155 0.000 0.809 472 K CB 1.713 34.230 32.500 0.029 0.000 1.131 472 K HN 0.669 nan 8.250 nan 0.000 0.427 473 E N 2.329 122.124 120.200 -0.675 0.000 2.204 473 E HA -0.251 4.098 4.350 -0.002 0.000 0.195 473 E C 0.643 176.862 176.600 -0.634 0.000 0.990 473 E CA 1.488 57.021 56.400 -1.446 0.000 0.821 473 E CB 0.287 28.889 29.700 -1.830 0.000 0.750 473 E HN 0.632 nan 8.360 nan 0.000 0.477 474 D N 0.428 120.622 120.400 -0.343 0.000 2.317 474 D HA -0.111 4.528 4.640 -0.002 0.000 0.211 474 D C 0.474 176.702 176.300 -0.119 0.000 0.966 474 D CA 0.379 54.270 54.000 -0.181 0.000 0.876 474 D CB 0.111 40.845 40.800 -0.110 0.000 0.927 474 D HN 0.087 nan 8.370 nan 0.000 0.519 475 D N 0.098 120.426 120.400 -0.120 0.000 2.363 475 D HA 0.054 4.693 4.640 -0.002 0.000 0.226 475 D C 0.466 176.743 176.300 -0.038 0.000 1.020 475 D CA 0.154 54.121 54.000 -0.054 0.000 0.892 475 D CB 0.300 41.081 40.800 -0.032 0.000 0.900 475 D HN 0.374 nan 8.370 nan 0.000 0.531 476 I N 1.754 122.276 120.570 -0.079 0.000 2.312 476 I HA 0.065 4.234 4.170 -0.002 0.000 0.291 476 I C 0.793 176.917 176.117 0.012 0.000 1.031 476 I CA -0.406 60.880 61.300 -0.024 0.000 1.293 476 I CB 0.879 38.850 38.000 -0.049 0.000 1.403 476 I HN -0.271 nan 8.210 nan 0.000 0.484 477 E N 4.439 124.665 120.200 0.044 0.000 2.374 477 E HA 0.051 4.400 4.350 -0.002 0.000 0.260 477 E C -0.225 176.398 176.600 0.039 0.000 1.101 477 E CA -0.437 55.994 56.400 0.051 0.000 0.907 477 E CB 0.787 30.533 29.700 0.077 0.000 1.014 477 E HN 0.363 nan 8.360 nan 0.000 0.427 478 N N 2.305 121.027 118.700 0.036 0.000 2.807 478 N HA 0.154 4.893 4.740 -0.002 0.000 0.259 478 N C -1.373 174.095 175.510 -0.070 0.000 1.149 478 N CA 0.064 53.118 53.050 0.007 0.000 1.042 478 N CB -0.201 38.306 38.487 0.033 0.000 1.367 478 N HN 0.317 nan 8.380 nan 0.000 0.516 479 I N 2.523 123.004 120.570 -0.149 0.000 2.404 479 I HA 0.410 4.579 4.170 -0.002 0.000 0.293 479 I C -1.991 173.904 176.117 -0.371 0.000 0.992 479 I CA -2.502 58.552 61.300 -0.409 0.000 1.149 479 I CB 2.000 39.834 38.000 -0.276 0.000 1.315 479 I HN 0.243 nan 8.210 nan 0.000 0.446 480 P HA 0.028 nan 4.420 nan 0.000 0.268 480 P C 0.341 177.427 177.300 -0.357 0.000 1.205 480 P CA -0.149 62.725 63.100 -0.376 0.000 0.771 480 P CB 0.667 32.035 31.700 -0.553 0.000 0.858 481 Q N 2.061 121.639 119.800 -0.370 0.000 2.062 481 Q HA -0.258 4.081 4.340 -0.002 0.000 0.209 481 Q C 1.607 177.198 176.000 -0.683 0.000 0.996 481 Q CA 1.792 57.262 55.803 -0.555 0.000 0.859 481 Q CB -0.488 27.854 28.738 -0.659 0.000 0.920 481 Q HN 0.488 nan 8.270 nan 0.000 0.415 482 F N 0.137 119.600 119.950 -0.811 0.000 2.120 482 F HA -0.266 4.260 4.527 -0.002 0.000 0.300 482 F C 1.453 176.908 175.800 -0.575 0.000 1.095 482 F CA 1.704 59.228 58.000 -0.794 0.000 1.249 482 F CB -0.414 37.935 39.000 -1.084 0.000 0.995 482 F HN 0.108 nan 8.300 nan 0.000 0.480 483 F N 0.452 120.117 119.950 -0.475 0.000 2.206 483 F HA -0.020 4.506 4.527 -0.002 0.000 0.298 483 F C 2.468 178.240 175.800 -0.046 0.000 1.090 483 F CA 1.254 59.061 58.000 -0.322 0.000 1.323 483 F CB -0.821 37.971 39.000 -0.346 0.000 1.028 483 F HN -0.166 nan 8.300 nan 0.000 0.492 484 R N -0.887 119.650 120.500 0.062 0.000 2.081 484 R HA -0.183 4.156 4.340 -0.002 0.000 0.235 484 R C 2.024 178.550 176.300 0.377 0.000 1.131 484 R CA 1.631 57.849 56.100 0.196 0.000 0.960 484 R CB -0.740 29.642 30.300 0.137 0.000 0.856 484 R HN 0.276 nan 8.270 nan 0.000 0.436 485 W N 0.209 121.534 121.300 0.042 0.000 2.388 485 W HA -0.109 4.550 4.660 -0.002 0.000 0.294 485 W C 2.039 178.701 176.519 0.238 0.000 1.212 485 W CA -0.104 57.338 57.345 0.160 0.000 1.271 485 W CB -1.033 28.484 29.460 0.094 0.000 1.126 485 W HN -0.003 nan 8.180 nan 0.000 0.535 486 F N 2.114 122.055 119.950 -0.015 0.000 2.102 486 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 486 F C 2.647 178.560 175.800 0.188 0.000 1.105 486 F CA 2.088 60.019 58.000 -0.116 0.000 1.239 486 F CB -1.052 37.661 39.000 -0.477 0.000 0.991 486 F HN -0.113 nan 8.300 nan 0.000 0.474 487 S N -0.786 115.068 115.700 0.257 0.000 2.447 487 S HA -0.207 4.262 4.470 -0.002 0.000 0.233 487 S C 1.968 176.691 174.600 0.205 0.000 1.006 487 S CA 1.091 59.403 58.200 0.186 0.000 0.957 487 S CB -0.784 62.606 63.200 0.316 0.000 0.773 487 S HN 0.678 nan 8.310 nan 0.000 0.507 488 E N 0.081 120.469 120.200 0.313 0.000 2.107 488 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 488 E C 1.701 178.511 176.600 0.350 0.000 0.982 488 E CA 0.893 57.497 56.400 0.340 0.000 0.809 488 E CB -0.327 29.622 29.700 0.414 0.000 0.756 488 E HN 0.774 nan 8.360 nan 0.000 0.459 489 W N 1.016 122.370 121.300 0.090 0.000 2.358 489 W HA -0.038 4.621 4.660 -0.002 0.000 0.303 489 W C 1.992 178.390 176.519 -0.202 0.000 1.208 489 W CA 2.162 59.263 57.345 -0.407 0.000 1.274 489 W CB -0.632 28.389 29.460 -0.733 0.000 1.138 489 W HN 0.140 nan 8.180 nan 0.000 0.515 490 G N 0.426 109.235 108.800 0.015 0.000 2.480 490 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.216 490 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.216 490 G C 1.205 176.117 174.900 0.021 0.000 1.200 490 G CA 1.488 46.558 45.100 -0.049 0.000 0.782 490 G HN 0.215 nan 8.290 nan 0.000 0.554 491 D N 1.042 121.475 120.400 0.055 0.000 2.133 491 D HA -0.098 4.541 4.640 -0.002 0.000 0.195 491 D C 2.093 178.410 176.300 0.027 0.000 0.997 491 D CA 1.230 55.269 54.000 0.063 0.000 0.840 491 D CB -0.324 40.523 40.800 0.077 0.000 0.947 491 D HN 0.187 nan 8.370 nan 0.000 0.452 492 D N -0.534 119.866 120.400 0.000 0.000 2.117 492 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 492 D C 1.923 178.183 176.300 -0.068 0.000 0.987 492 D CA 0.553 54.561 54.000 0.014 0.000 0.829 492 D CB -0.512 40.387 40.800 0.166 0.000 0.961 492 D HN 0.302 nan 8.370 nan 0.000 0.460 493 Y N 1.470 121.529 120.300 -0.402 0.000 2.070 493 Y HA -0.315 4.234 4.550 -0.002 0.000 0.280 493 Y C 2.464 178.365 175.900 0.002 0.000 1.148 493 Y CA 1.509 59.426 58.100 -0.304 0.000 1.125 493 Y CB -0.653 37.408 38.460 -0.666 0.000 0.975 493 Y HN 0.005 nan 8.280 nan 0.000 0.492 494 c N 0.889 119.525 118.600 0.059 0.000 2.388 494 c HA -0.297 4.272 4.570 -0.002 0.000 0.277 494 c C 2.637 176.670 174.090 -0.096 0.000 1.210 494 c CA 1.756 58.079 56.329 -0.009 0.000 1.743 494 c CB -1.430 41.134 42.510 0.090 0.000 2.047 494 c HN 0.662 nan 8.230 nan 0.000 0.458 495 Q N 0.341 120.110 119.800 -0.052 0.000 2.096 495 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 495 Q C 1.716 177.655 176.000 -0.101 0.000 0.982 495 Q CA 1.600 57.370 55.803 -0.056 0.000 0.850 495 Q CB -0.273 28.453 28.738 -0.019 0.000 0.901 495 Q HN 0.683 nan 8.270 nan 0.000 0.422 496 D N 0.390 120.719 120.400 -0.119 0.000 2.183 496 D HA -0.103 4.536 4.640 -0.002 0.000 0.203 496 D C 1.632 177.678 176.300 -0.423 0.000 0.969 496 D CA 0.727 54.605 54.000 -0.203 0.000 0.842 496 D CB -0.042 40.714 40.800 -0.074 0.000 0.957 496 D HN 0.180 nan 8.370 nan 0.000 0.484 497 K N 0.721 120.877 120.400 -0.406 0.000 2.074 497 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 497 K C 1.785 178.237 176.600 -0.246 0.000 1.048 497 K CA 1.402 57.440 56.287 -0.415 0.000 0.926 497 K CB 0.047 32.355 32.500 -0.321 0.000 0.713 497 K HN -0.022 nan 8.250 nan 0.000 0.444 498 T N 1.389 115.834 114.554 -0.182 0.000 2.595 498 T HA -0.141 4.208 4.350 -0.002 0.000 0.264 498 T C 1.675 176.306 174.700 -0.115 0.000 1.058 498 T CA 1.552 63.586 62.100 -0.110 0.000 1.166 498 T CB -0.164 68.651 68.868 -0.088 0.000 0.863 498 T HN 0.305 nan 8.240 nan 0.000 0.415 499 K N 0.635 120.948 120.400 -0.145 0.000 2.089 499 K HA -0.079 4.240 4.320 -0.002 0.000 0.210 499 K C 2.404 178.911 176.600 -0.155 0.000 1.048 499 K CA 1.213 57.419 56.287 -0.134 0.000 0.926 499 K CB -0.283 32.130 32.500 -0.145 0.000 0.714 499 K HN 0.330 nan 8.250 nan 0.000 0.448 500 M N 0.283 119.726 119.600 -0.261 0.000 2.213 500 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 500 M C 2.206 178.530 176.300 0.040 0.000 1.062 500 M CA 1.391 56.547 55.300 -0.241 0.000 1.105 500 M CB -0.484 31.723 32.600 -0.656 0.000 1.385 500 M HN 0.160 nan 8.290 nan 0.000 0.417 501 I N -0.245 120.354 120.570 0.048 0.000 2.333 501 I HA -0.228 3.941 4.170 -0.002 0.000 0.246 501 I C 1.979 178.100 176.117 0.007 0.000 1.106 501 I CA 0.990 62.334 61.300 0.073 0.000 1.411 501 I CB -0.375 37.660 38.000 0.058 0.000 1.082 501 I HN 0.309 nan 8.210 nan 0.000 0.420 502 E N 0.445 120.634 120.200 -0.018 0.000 2.267 502 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 502 E C 1.957 178.546 176.600 -0.019 0.000 0.998 502 E CA 1.541 57.927 56.400 -0.023 0.000 0.830 502 E CB -0.171 29.510 29.700 -0.032 0.000 0.751 502 E HN 0.455 nan 8.360 nan 0.000 0.491 503 T N 1.028 115.573 114.554 -0.017 0.000 2.867 503 T HA -0.060 4.289 4.350 -0.002 0.000 0.268 503 T C 1.785 176.487 174.700 0.002 0.000 1.057 503 T CA 0.719 62.813 62.100 -0.009 0.000 1.136 503 T CB 0.020 68.883 68.868 -0.007 0.000 0.874 503 T HN 0.127 nan 8.240 nan 0.000 0.466 504 L N -0.014 121.209 121.223 0.000 0.000 2.307 504 L HA 0.166 4.505 4.340 -0.002 0.000 0.211 504 L C 1.807 178.663 176.870 -0.024 0.000 1.099 504 L CA 0.754 55.584 54.840 -0.017 0.000 0.816 504 L CB -0.186 41.838 42.059 -0.058 0.000 0.952 504 L HN 0.037 nan 8.230 nan 0.000 0.455 505 K N -0.013 120.374 120.400 -0.022 0.000 2.968 505 K HA 0.136 4.455 4.320 -0.002 0.000 0.249 505 K C 0.092 176.681 176.600 -0.018 0.000 1.062 505 K CA -0.143 56.131 56.287 -0.022 0.000 1.215 505 K CB 0.337 32.825 32.500 -0.021 0.000 1.097 505 K HN 0.119 nan 8.250 nan 0.000 0.462 506 V N -0.962 118.943 119.914 -0.015 0.000 5.538 506 V HA -0.097 4.022 4.120 -0.002 0.000 0.108 506 V C 0.651 176.739 176.094 -0.010 0.000 1.027 506 V CA -0.274 62.019 62.300 -0.012 0.000 1.178 506 V CB 0.315 32.132 31.823 -0.011 0.000 1.799 506 V HN 0.190 nan 8.190 nan 0.000 0.592 507 E N -0.096 120.101 120.200 -0.006 0.000 2.495 507 E HA 0.021 4.370 4.350 -0.002 0.000 0.204 507 E C -0.091 176.506 176.600 -0.005 0.000 1.163 507 E CA 0.364 56.762 56.400 -0.003 0.000 0.922 507 E CB -0.054 29.648 29.700 0.003 0.000 0.918 507 E HN 0.427 nan 8.360 nan 0.000 0.537 514 E N 0.708 120.900 120.200 -0.013 0.000 2.340 514 E HA -0.171 4.178 4.350 -0.002 0.000 0.240 514 E C -0.530 176.068 176.600 -0.003 0.000 1.154 514 E CA 0.717 57.114 56.400 -0.005 0.000 0.717 514 E CB -0.816 28.882 29.700 -0.004 0.000 1.250 514 E HN 0.813 nan 8.360 nan 0.000 0.386 515 D N 1.505 121.903 120.400 -0.004 0.000 2.706 515 D HA -0.019 4.620 4.640 -0.002 0.000 0.236 515 D C 0.885 177.187 176.300 0.003 0.000 1.231 515 D CA 0.406 54.405 54.000 -0.002 0.000 0.828 515 D CB -0.074 40.723 40.800 -0.005 0.000 1.015 515 D HN 0.427 nan 8.370 nan 0.000 0.484 516 D N 0.031 120.434 120.400 0.006 0.000 3.000 516 D HA -0.296 4.343 4.640 -0.002 0.000 0.207 516 D C 0.617 176.926 176.300 0.014 0.000 1.190 516 D CA 0.899 54.905 54.000 0.011 0.000 0.827 516 D CB -0.816 39.990 40.800 0.010 0.000 1.008 516 D HN 0.310 nan 8.370 nan 0.000 0.376 517 N N -1.234 117.473 118.700 0.012 0.000 2.419 517 N HA 0.017 4.756 4.740 -0.002 0.000 0.216 517 N C 1.592 177.114 175.510 0.019 0.000 1.118 517 N CA 0.431 53.490 53.050 0.015 0.000 0.850 517 N CB 0.018 38.510 38.487 0.009 0.000 1.292 517 N HN 0.357 nan 8.380 nan 0.000 0.467 518 c N 2.384 120.992 118.600 0.014 0.000 2.446 518 c HA 0.041 4.610 4.570 -0.002 0.000 0.277 518 c C 2.437 176.546 174.090 0.032 0.000 1.275 518 c CA 0.866 57.204 56.329 0.015 0.000 1.727 518 c CB -0.529 41.980 42.510 -0.001 0.000 2.010 518 c HN 0.259 nan 8.230 nan 0.000 0.486 519 K N 0.835 121.252 120.400 0.029 0.000 2.032 519 K HA -0.150 4.169 4.320 -0.002 0.000 0.209 519 K C 2.098 178.736 176.600 0.063 0.000 1.048 519 K CA 1.560 57.872 56.287 0.042 0.000 0.927 519 K CB -0.705 31.814 32.500 0.032 0.000 0.712 519 K HN 0.604 nan 8.250 nan 0.000 0.441 520 R N 0.826 121.358 120.500 0.053 0.000 2.092 520 R HA -0.070 4.269 4.340 -0.002 0.000 0.231 520 R C 2.225 178.570 176.300 0.076 0.000 1.119 520 R CA 1.070 57.206 56.100 0.060 0.000 0.970 520 R CB -0.069 30.258 30.300 0.045 0.000 0.864 520 R HN -0.009 nan 8.270 nan 0.000 0.440 521 K N 0.078 120.522 120.400 0.073 0.000 2.103 521 K HA -0.029 4.290 4.320 -0.002 0.000 0.204 521 K C 1.964 178.654 176.600 0.150 0.000 1.052 521 K CA 0.983 57.322 56.287 0.088 0.000 0.945 521 K CB -0.430 32.106 32.500 0.060 0.000 0.722 521 K HN 0.136 nan 8.250 nan 0.000 0.443 522 c N 0.826 119.518 118.600 0.154 0.000 2.462 522 c HA -0.037 4.532 4.570 -0.002 0.000 0.278 522 c C 2.398 176.671 174.090 0.305 0.000 1.253 522 c CA 0.570 57.053 56.329 0.257 0.000 1.713 522 c CB -0.870 41.743 42.510 0.172 0.000 2.049 522 c HN 0.552 nan 8.230 nan 0.000 0.477 523 N N 0.892 119.713 118.700 0.201 0.000 2.104 523 N HA -0.123 4.617 4.740 -0.002 0.000 0.190 523 N C 1.893 177.504 175.510 0.167 0.000 1.024 523 N CA 1.504 54.658 53.050 0.174 0.000 0.853 523 N CB -0.234 38.324 38.487 0.120 0.000 1.008 523 N HN 0.441 nan 8.380 nan 0.000 0.424 524 S N 0.106 115.900 115.700 0.156 0.000 2.351 524 S HA -0.165 4.304 4.470 -0.002 0.000 0.220 524 S C 1.781 176.487 174.600 0.177 0.000 1.035 524 S CA 0.918 59.203 58.200 0.141 0.000 1.031 524 S CB -0.587 62.674 63.200 0.103 0.000 0.928 524 S HN 0.449 nan 8.310 nan 0.000 0.433 525 Y N 2.417 122.749 120.300 0.053 0.000 2.102 525 Y HA -0.302 4.247 4.550 -0.001 0.000 0.280 525 Y C 2.443 178.321 175.900 -0.035 0.000 1.178 525 Y CA 2.307 60.412 58.100 0.008 0.000 1.146 525 Y CB -0.232 38.202 38.460 -0.043 0.000 0.968 525 Y HN 0.166 nan 8.280 nan 0.000 0.504 526 K N 0.281 120.770 120.400 0.147 0.000 2.032 526 K HA -0.251 4.068 4.320 -0.002 0.000 0.209 526 K C 1.874 178.507 176.600 0.055 0.000 1.048 526 K CA 2.138 58.445 56.287 0.033 0.000 0.927 526 K CB -0.265 32.329 32.500 0.157 0.000 0.712 526 K HN 0.471 nan 8.250 nan 0.000 0.441 527 E N -0.510 119.751 120.200 0.103 0.000 2.077 527 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 527 E C 1.658 178.315 176.600 0.096 0.000 0.989 527 E CA 1.335 57.791 56.400 0.092 0.000 0.800 527 E CB -0.224 29.542 29.700 0.109 0.000 0.746 527 E HN 0.465 nan 8.360 nan 0.000 0.452 528 W N 1.414 122.668 121.300 -0.076 0.000 2.355 528 W HA -0.203 4.456 4.660 -0.002 0.000 0.309 528 W C 1.781 178.254 176.519 -0.078 0.000 1.206 528 W CA 1.155 58.443 57.345 -0.095 0.000 1.284 528 W CB -0.099 29.242 29.460 -0.198 0.000 1.145 528 W HN -0.025 nan 8.180 nan 0.000 0.502 529 I N 0.082 120.622 120.570 -0.048 0.000 2.163 529 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 529 I C 2.600 178.637 176.117 -0.134 0.000 1.085 529 I CA 2.008 63.236 61.300 -0.119 0.000 1.347 529 I CB -1.907 36.006 38.000 -0.144 0.000 1.044 529 I HN 0.067 nan 8.210 nan 0.000 0.408 530 S N 0.548 116.189 115.700 -0.098 0.000 2.359 530 S HA -0.273 4.196 4.470 -0.002 0.000 0.224 530 S C 2.170 176.674 174.600 -0.160 0.000 1.035 530 S CA 2.028 60.166 58.200 -0.104 0.000 1.018 530 S CB -0.155 63.020 63.200 -0.041 0.000 0.876 530 S HN 0.435 nan 8.310 nan 0.000 0.448 531 K N 0.324 120.636 120.400 -0.146 0.000 2.026 531 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 531 K C 1.991 178.477 176.600 -0.190 0.000 1.048 531 K CA 1.342 57.547 56.287 -0.137 0.000 0.929 531 K CB -0.143 32.304 32.500 -0.088 0.000 0.713 531 K HN 0.119 nan 8.250 nan 0.000 0.439 532 K N 1.286 121.500 120.400 -0.310 0.000 2.147 532 K HA -0.157 4.162 4.320 -0.002 0.000 0.205 532 K C 1.971 178.396 176.600 -0.292 0.000 1.049 532 K CA 1.303 57.504 56.287 -0.143 0.000 0.936 532 K CB -0.247 32.099 32.500 -0.257 0.000 0.722 532 K HN 0.289 nan 8.250 nan 0.000 0.446 533 K N 1.510 121.494 120.400 -0.694 0.000 2.057 533 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 533 K C 1.802 178.060 176.600 -0.570 0.000 1.049 533 K CA 1.474 57.022 56.287 -1.232 0.000 0.931 533 K CB 0.080 32.039 32.500 -0.901 0.000 0.714 533 K HN 0.143 nan 8.250 nan 0.000 0.440 534 E N 0.252 120.252 120.200 -0.334 0.000 2.107 534 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 534 E C 1.861 178.318 176.600 -0.239 0.000 0.982 534 E CA 1.103 57.368 56.400 -0.225 0.000 0.809 534 E CB 0.146 29.760 29.700 -0.142 0.000 0.756 534 E HN 0.391 nan 8.360 nan 0.000 0.459 535 E N -0.065 119.993 120.200 -0.236 0.000 2.077 535 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 535 E C 1.804 178.026 176.600 -0.631 0.000 0.989 535 E CA 1.008 57.217 56.400 -0.318 0.000 0.800 535 E CB -0.147 29.464 29.700 -0.149 0.000 0.746 535 E HN 0.292 nan 8.360 nan 0.000 0.452 536 Y N 2.122 121.961 120.300 -0.768 0.000 2.163 536 Y HA -0.202 4.347 4.550 -0.001 0.000 0.288 536 Y C 1.861 177.481 175.900 -0.467 0.000 1.136 536 Y CA 1.574 59.173 58.100 -0.834 0.000 1.147 536 Y CB -0.114 38.084 38.460 -0.437 0.000 0.987 536 Y HN -0.037 nan 8.280 nan 0.000 0.509 537 N N 0.659 119.139 118.700 -0.367 0.000 2.120 537 N HA -0.188 4.551 4.740 -0.002 0.000 0.188 537 N C 1.860 177.147 175.510 -0.372 0.000 1.024 537 N CA 1.422 54.281 53.050 -0.319 0.000 0.852 537 N CB -0.439 37.955 38.487 -0.155 0.000 1.003 537 N HN 0.387 nan 8.380 nan 0.000 0.424 538 K N 1.029 121.224 120.400 -0.343 0.000 2.063 538 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 538 K C 1.796 178.181 176.600 -0.358 0.000 1.048 538 K CA 1.275 57.389 56.287 -0.287 0.000 0.928 538 K CB 0.047 32.420 32.500 -0.212 0.000 0.713 538 K HN 0.280 nan 8.250 nan 0.000 0.442 539 Q N -0.516 118.980 119.800 -0.506 0.000 2.083 539 Q HA -0.067 4.273 4.340 -0.002 0.000 0.198 539 Q C 2.065 177.667 176.000 -0.664 0.000 0.969 539 Q CA 1.264 56.730 55.803 -0.561 0.000 0.838 539 Q CB -0.064 28.184 28.738 -0.817 0.000 0.900 539 Q HN 0.362 nan 8.270 nan 0.000 0.436 540 A N 1.608 123.948 122.820 -0.800 0.000 1.902 540 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 540 A C 2.007 179.407 177.584 -0.306 0.000 1.181 540 A CA 1.720 53.390 52.037 -0.612 0.000 0.623 540 A CB -0.471 18.127 19.000 -0.670 0.000 0.818 540 A HN 0.225 nan 8.150 nan 0.000 0.443 541 K N -0.670 119.549 120.400 -0.303 0.000 2.057 541 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 541 K C 2.295 178.727 176.600 -0.279 0.000 1.049 541 K CA 1.761 57.917 56.287 -0.218 0.000 0.931 541 K CB -0.223 32.156 32.500 -0.203 0.000 0.714 541 K HN 0.611 nan 8.250 nan 0.000 0.440 542 Q N -0.596 118.965 119.800 -0.399 0.000 2.050 542 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 542 Q C 1.981 177.451 176.000 -0.885 0.000 0.980 542 Q CA 1.938 57.319 55.803 -0.704 0.000 0.840 542 Q CB -0.251 28.045 28.738 -0.738 0.000 0.898 542 Q HN 0.455 nan 8.270 nan 0.000 0.424 543 Y N 1.074 121.005 120.300 -0.614 0.000 2.114 543 Y HA -0.341 4.208 4.550 -0.001 0.000 0.282 543 Y C 2.163 178.055 175.900 -0.015 0.000 1.165 543 Y CA 2.223 60.184 58.100 -0.232 0.000 1.148 543 Y CB 0.005 38.394 38.460 -0.118 0.000 0.972 543 Y HN 0.190 nan 8.280 nan 0.000 0.504 544 Q N -0.177 119.732 119.800 0.181 0.000 2.084 544 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 544 Q C 2.310 178.318 176.000 0.014 0.000 0.978 544 Q CA 1.638 57.534 55.803 0.156 0.000 0.844 544 Q CB -0.317 28.479 28.738 0.097 0.000 0.898 544 Q HN 0.612 nan 8.270 nan 0.000 0.426 545 E N 0.227 120.330 120.200 -0.162 0.000 2.118 545 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 545 E C 1.458 178.021 176.600 -0.063 0.000 0.992 545 E CA 1.112 57.400 56.400 -0.186 0.000 0.804 545 E CB 0.003 29.489 29.700 -0.356 0.000 0.741 545 E HN 0.400 nan 8.360 nan 0.000 0.458 546 Y N 1.007 121.280 120.300 -0.044 0.000 2.352 546 Y HA -0.115 4.434 4.550 -0.002 0.000 0.292 546 Y C 2.383 178.443 175.900 0.266 0.000 1.136 546 Y CA 0.962 59.104 58.100 0.070 0.000 1.227 546 Y CB -0.502 37.964 38.460 0.009 0.000 0.991 546 Y HN 0.165 nan 8.280 nan 0.000 0.545 547 Q N 0.070 120.093 119.800 0.372 0.000 2.049 547 Q HA -0.143 4.197 4.340 -0.002 0.000 0.198 547 Q C 2.047 178.098 176.000 0.086 0.000 0.971 547 Q CA 1.227 57.129 55.803 0.164 0.000 0.833 547 Q CB -0.138 28.641 28.738 0.069 0.000 0.896 547 Q HN 0.412 nan 8.270 nan 0.000 0.434 548 K N -0.183 120.263 120.400 0.076 0.000 2.209 548 K HA -0.073 4.247 4.320 -0.002 0.000 0.204 548 K C 1.744 178.368 176.600 0.040 0.000 1.048 548 K CA 1.104 57.415 56.287 0.039 0.000 0.940 548 K CB -0.033 32.479 32.500 0.021 0.000 0.729 548 K HN 0.211 nan 8.250 nan 0.000 0.451 549 G N 0.827 109.669 108.800 0.069 0.000 3.189 549 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.225 549 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.225 549 G C 0.092 175.023 174.900 0.053 0.000 1.159 549 G CA -0.335 44.796 45.100 0.052 0.000 0.763 549 G HN 0.281 nan 8.290 nan 0.000 0.549 550 N N 0.143 118.889 118.700 0.077 0.000 2.705 550 N HA -0.185 4.554 4.740 -0.002 0.000 0.255 550 N C -0.584 174.971 175.510 0.075 0.000 1.008 550 N CA 0.697 53.787 53.050 0.068 0.000 0.742 550 N CB -1.758 36.742 38.487 0.022 0.000 0.906 550 N HN 0.534 nan 8.380 nan 0.000 0.541 551 N N 0.358 119.137 118.700 0.130 0.000 2.489 551 N HA 0.466 5.206 4.740 -0.002 0.000 0.284 551 N C -0.406 175.179 175.510 0.125 0.000 1.158 551 N CA -0.365 52.654 53.050 -0.052 0.000 0.965 551 N CB 0.230 38.562 38.487 -0.260 0.000 1.195 551 N HN 0.216 nan 8.380 nan 0.000 0.506 552 Y N -1.120 119.202 120.300 0.036 0.000 3.125 552 Y HA -0.264 4.285 4.550 -0.002 0.000 0.200 552 Y C 0.924 176.951 175.900 0.213 0.000 1.373 552 Y CA -0.039 58.114 58.100 0.088 0.000 1.180 552 Y CB -2.022 36.465 38.460 0.044 0.000 1.381 552 Y HN 0.600 nan 8.280 nan 0.000 0.501 553 K N -0.272 120.257 120.400 0.214 0.000 2.103 553 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 553 K C 1.553 178.242 176.600 0.148 0.000 1.048 553 K CA 1.841 58.219 56.287 0.151 0.000 0.930 553 K CB -0.167 32.375 32.500 0.070 0.000 0.716 553 K HN 0.524 nan 8.250 nan 0.000 0.444 554 M N 0.232 119.928 119.600 0.159 0.000 2.722 554 M HA -0.056 4.423 4.480 -0.002 0.000 0.238 554 M C -0.168 176.260 176.300 0.214 0.000 1.098 554 M CA 0.464 55.849 55.300 0.142 0.000 1.062 554 M CB 0.126 32.793 32.600 0.112 0.000 1.573 554 M HN 0.030 nan 8.290 nan 0.000 0.531 555 Y N 0.529 120.886 120.300 0.095 0.000 2.721 555 Y HA 0.228 4.777 4.550 -0.001 0.000 0.328 555 Y C 1.144 177.099 175.900 0.093 0.000 1.003 555 Y CA -1.427 56.708 58.100 0.057 0.000 1.275 555 Y CB 0.383 38.823 38.460 -0.033 0.000 1.097 555 Y HN 0.126 nan 8.280 nan 0.000 0.514 556 S N 1.211 116.792 115.700 -0.198 0.000 2.436 556 S HA -0.108 4.361 4.470 -0.002 0.000 0.228 556 S C 1.397 175.782 174.600 -0.359 0.000 1.014 556 S CA 0.889 58.952 58.200 -0.229 0.000 0.950 556 S CB -0.021 63.106 63.200 -0.122 0.000 0.784 556 S HN 0.642 nan 8.310 nan 0.000 0.504 557 E N 1.665 121.506 120.200 -0.598 0.000 2.187 557 E HA -0.160 4.190 4.350 -0.002 0.000 0.199 557 E C 1.507 178.036 176.600 -0.119 0.000 1.004 557 E CA 1.786 57.937 56.400 -0.415 0.000 0.813 557 E CB -0.552 28.778 29.700 -0.617 0.000 0.736 557 E HN 0.965 nan 8.360 nan 0.000 0.468 558 F N -0.997 118.701 119.950 -0.421 0.000 2.721 558 F HA 0.356 4.882 4.527 -0.002 0.000 0.301 558 F C 1.363 177.128 175.800 -0.059 0.000 1.096 558 F CA -0.366 57.573 58.000 -0.101 0.000 1.308 558 F CB 0.239 38.932 39.000 -0.512 0.000 1.086 558 F HN -0.228 nan 8.300 nan 0.000 0.587 559 K N 0.841 120.676 120.400 -0.942 0.000 2.063 559 K HA -0.080 4.239 4.320 -0.002 0.000 0.208 559 K C 1.717 178.116 176.600 -0.334 0.000 1.048 559 K CA 1.845 57.645 56.287 -0.811 0.000 0.928 559 K CB -0.297 31.894 32.500 -0.515 0.000 0.713 559 K HN 0.241 nan 8.250 nan 0.000 0.442 560 S N 0.438 116.042 115.700 -0.160 0.000 2.535 560 S HA 0.159 4.628 4.470 -0.002 0.000 0.214 560 S C 0.732 175.368 174.600 0.061 0.000 0.980 560 S CA -0.261 57.917 58.200 -0.038 0.000 0.907 560 S CB -0.064 63.119 63.200 -0.028 0.000 0.790 560 S HN 0.264 nan 8.310 nan 0.000 0.510 561 I N -1.192 119.468 120.570 0.150 0.000 2.863 561 I HA 0.576 4.745 4.170 -0.002 0.000 0.311 561 I C -0.576 175.763 176.117 0.370 0.000 1.026 561 I CA -1.252 60.194 61.300 0.244 0.000 1.077 561 I CB 1.292 39.466 38.000 0.291 0.000 1.262 561 I HN -0.303 nan 8.210 nan 0.000 0.461 562 K N 2.829 123.406 120.400 0.295 0.000 2.126 562 K HA 0.320 4.639 4.320 -0.002 0.000 0.257 562 K C -1.696 175.006 176.600 0.169 0.000 1.007 562 K CA -1.421 55.027 56.287 0.269 0.000 0.928 562 K CB 0.831 33.441 32.500 0.183 0.000 1.013 562 K HN 0.450 nan 8.250 nan 0.000 0.473 563 P HA -0.259 nan 4.420 nan 0.000 0.215 563 P C 0.833 178.233 177.300 0.168 0.000 1.153 563 P CA 1.601 64.459 63.100 -0.404 0.000 0.853 563 P CB 0.145 31.539 31.700 -0.509 0.000 0.788 564 E N 0.332 120.681 120.200 0.248 0.000 2.153 564 E HA -0.090 4.259 4.350 -0.002 0.000 0.194 564 E C 2.005 178.757 176.600 0.254 0.000 0.988 564 E CA 1.146 57.738 56.400 0.320 0.000 0.811 564 E CB -1.469 28.408 29.700 0.295 0.000 0.746 564 E HN 0.136 nan 8.360 nan 0.000 0.466 565 V N 0.612 120.660 119.914 0.222 0.000 2.453 565 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 565 V C 2.274 178.498 176.094 0.217 0.000 1.048 565 V CA 1.586 63.998 62.300 0.188 0.000 1.049 565 V CB -0.936 30.994 31.823 0.179 0.000 0.672 565 V HN 0.189 nan 8.190 nan 0.000 0.457 566 Y N 0.776 121.218 120.300 0.236 0.000 2.128 566 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 566 Y C 2.255 178.330 175.900 0.292 0.000 1.154 566 Y CA 1.794 60.132 58.100 0.396 0.000 1.149 566 Y CB -0.178 38.595 38.460 0.521 0.000 0.976 566 Y HN 0.117 nan 8.280 nan 0.000 0.505 567 L N 0.035 121.388 121.223 0.217 0.000 2.083 567 L HA -0.235 4.104 4.340 -0.002 0.000 0.209 567 L C 2.541 179.462 176.870 0.085 0.000 1.083 567 L CA 1.799 56.662 54.840 0.038 0.000 0.752 567 L CB -0.602 41.356 42.059 -0.169 0.000 0.899 567 L HN 0.181 nan 8.230 nan 0.000 0.433 568 K N 0.642 121.109 120.400 0.112 0.000 2.057 568 K HA -0.243 4.077 4.320 -0.002 0.000 0.207 568 K C 2.224 178.778 176.600 -0.076 0.000 1.049 568 K CA 1.558 57.877 56.287 0.053 0.000 0.931 568 K CB 0.084 32.614 32.500 0.050 0.000 0.714 568 K HN 0.074 nan 8.250 nan 0.000 0.440 569 K N -0.630 119.655 120.400 -0.192 0.000 2.007 569 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 569 K C 1.556 177.777 176.600 -0.631 0.000 1.047 569 K CA 1.545 57.538 56.287 -0.489 0.000 0.937 569 K CB -0.049 31.986 32.500 -0.775 0.000 0.718 569 K HN 0.150 nan 8.250 nan 0.000 0.438 570 Y N 0.134 120.306 120.300 -0.213 0.000 2.482 570 Y HA 0.231 4.781 4.550 -0.001 0.000 0.270 570 Y C 0.398 176.272 175.900 -0.044 0.000 1.152 570 Y CA -0.171 57.832 58.100 -0.162 0.000 1.292 570 Y CB 0.672 38.940 38.460 -0.320 0.000 1.070 570 Y HN -0.154 nan 8.280 nan 0.000 0.528 571 S N 1.392 117.132 115.700 0.067 0.000 2.835 571 S HA 0.071 4.540 4.470 -0.002 0.000 0.286 571 S C 0.903 175.538 174.600 0.057 0.000 1.194 571 S CA -0.401 57.852 58.200 0.089 0.000 1.031 571 S CB 0.139 63.400 63.200 0.101 0.000 1.216 571 S HN 0.403 nan 8.310 nan 0.000 0.502 572 E N 1.672 121.901 120.200 0.049 0.000 2.267 572 E HA -0.185 4.164 4.350 -0.002 0.000 0.197 572 E C 1.393 178.007 176.600 0.022 0.000 0.998 572 E CA 0.822 57.236 56.400 0.023 0.000 0.830 572 E CB 0.066 29.781 29.700 0.026 0.000 0.751 572 E HN 0.230 nan 8.360 nan 0.000 0.491 573 K N 0.011 120.434 120.400 0.038 0.000 2.426 573 K HA 0.037 4.356 4.320 -0.002 0.000 0.193 573 K C -0.299 176.320 176.600 0.031 0.000 1.028 573 K CA 0.100 56.403 56.287 0.028 0.000 1.047 573 K CB 0.271 32.788 32.500 0.030 0.000 0.821 573 K HN 0.001 nan 8.250 nan 0.000 0.513 574 c N 1.937 120.569 118.600 0.053 0.000 2.135 574 c HA 0.334 4.903 4.570 -0.002 0.000 0.345 574 c C -0.100 173.992 174.090 0.003 0.000 1.067 574 c CA -0.929 55.432 56.329 0.053 0.000 1.517 574 c CB -0.790 41.811 42.510 0.151 0.000 1.923 574 c HN 0.215 nan 8.230 nan 0.000 0.466 575 S N 4.714 120.401 115.700 -0.022 0.000 2.437 575 S HA 0.047 4.516 4.470 -0.002 0.000 0.304 575 S C 0.914 175.479 174.600 -0.057 0.000 1.167 575 S CA 0.015 58.193 58.200 -0.037 0.000 1.106 575 S CB -0.236 62.941 63.200 -0.037 0.000 1.099 575 S HN 0.920 nan 8.310 nan 0.000 0.524 576 N N 0.374 119.042 118.700 -0.054 0.000 2.713 576 N HA -0.221 4.518 4.740 -0.002 0.000 0.251 576 N C -0.185 175.264 175.510 -0.102 0.000 1.117 576 N CA 0.362 53.373 53.050 -0.066 0.000 0.770 576 N CB -1.494 36.957 38.487 -0.060 0.000 1.137 576 N HN 0.530 nan 8.380 nan 0.000 0.566 577 L N 1.091 122.234 121.223 -0.133 0.000 2.417 577 L HA 0.177 4.516 4.340 -0.002 0.000 0.268 577 L C 0.215 176.924 176.870 -0.268 0.000 1.158 577 L CA -0.015 54.670 54.840 -0.258 0.000 0.819 577 L CB 0.487 42.325 42.059 -0.367 0.000 1.112 577 L HN 0.048 nan 8.230 nan 0.000 0.458 578 N N 4.415 122.908 118.700 -0.345 0.000 2.682 578 N HA 0.138 4.878 4.740 -0.002 0.000 0.252 578 N C 0.108 175.431 175.510 -0.312 0.000 1.081 578 N CA -0.246 52.672 53.050 -0.220 0.000 0.844 578 N CB 1.023 39.431 38.487 -0.133 0.000 1.167 578 N HN 0.532 nan 8.380 nan 0.000 0.523 579 F N 1.647 121.502 119.950 -0.159 0.000 2.307 579 F HA -0.153 4.373 4.527 -0.001 0.000 0.301 579 F C 2.576 178.223 175.800 -0.254 0.000 1.076 579 F CA 0.929 58.739 58.000 -0.317 0.000 1.383 579 F CB 0.189 38.984 39.000 -0.342 0.000 1.055 579 F HN 0.464 nan 8.300 nan 0.000 0.526 580 E N -0.132 120.104 120.200 0.060 0.000 2.268 580 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 580 E C 0.631 177.246 176.600 0.025 0.000 0.995 580 E CA 1.620 58.072 56.400 0.086 0.000 0.836 580 E CB -0.414 29.343 29.700 0.096 0.000 0.763 580 E HN 0.392 nan 8.360 nan 0.000 0.491 581 D N 0.447 120.809 120.400 -0.063 0.000 2.417 581 D HA -0.028 4.611 4.640 -0.002 0.000 0.207 581 D C 1.420 177.624 176.300 -0.160 0.000 1.075 581 D CA 0.126 54.084 54.000 -0.071 0.000 0.851 581 D CB 0.045 40.800 40.800 -0.075 0.000 0.976 581 D HN 0.083 nan 8.370 nan 0.000 0.505 582 E N 0.092 120.075 120.200 -0.362 0.000 2.333 582 E HA -0.152 4.197 4.350 -0.002 0.000 0.200 582 E C 0.418 176.612 176.600 -0.677 0.000 1.010 582 E CA 0.838 56.855 56.400 -0.638 0.000 0.841 582 E CB -0.240 28.817 29.700 -1.073 0.000 0.757 582 E HN 0.206 nan 8.360 nan 0.000 0.508 583 F N -0.303 119.680 119.950 0.054 0.000 2.668 583 F HA 0.333 4.859 4.527 -0.001 0.000 0.301 583 F C 0.291 176.166 175.800 0.124 0.000 1.106 583 F CA -0.331 57.735 58.000 0.109 0.000 1.289 583 F CB 0.356 39.378 39.000 0.036 0.000 1.006 583 F HN -0.294 nan 8.300 nan 0.000 0.535 584 K N 1.180 121.698 120.400 0.196 0.000 2.143 584 K HA 0.127 4.446 4.320 -0.002 0.000 0.272 584 K C 1.337 178.075 176.600 0.230 0.000 1.001 584 K CA -0.298 56.091 56.287 0.171 0.000 0.915 584 K CB 1.135 33.694 32.500 0.099 0.000 1.047 584 K HN 0.274 nan 8.250 nan 0.000 0.458 585 E N 1.681 122.010 120.200 0.215 0.000 2.118 585 E HA -0.274 4.075 4.350 -0.002 0.000 0.195 585 E C 0.549 177.285 176.600 0.226 0.000 0.992 585 E CA 1.493 58.050 56.400 0.262 0.000 0.804 585 E CB -0.016 29.811 29.700 0.211 0.000 0.741 585 E HN 0.519 nan 8.360 nan 0.000 0.458 586 E N 0.726 121.007 120.200 0.135 0.000 2.273 586 E HA -0.125 4.224 4.350 -0.002 0.000 0.198 586 E C 1.334 177.959 176.600 0.040 0.000 1.002 586 E CA 0.883 57.330 56.400 0.077 0.000 0.828 586 E CB -0.110 29.616 29.700 0.043 0.000 0.747 586 E HN 0.281 nan 8.360 nan 0.000 0.491 587 L N 0.532 121.770 121.223 0.025 0.000 2.688 587 L HA 0.076 4.415 4.340 -0.002 0.000 0.234 587 L C 0.094 176.741 176.870 -0.371 0.000 1.192 587 L CA 0.274 55.021 54.840 -0.154 0.000 0.984 587 L CB 0.192 42.112 42.059 -0.233 0.000 1.232 587 L HN 0.154 nan 8.230 nan 0.000 0.465 588 H N -1.778 117.362 119.070 0.117 0.000 2.616 588 H HA 0.266 4.821 4.556 -0.002 0.000 0.229 588 H C 1.088 176.500 175.328 0.141 0.000 1.418 588 H CA -0.129 56.030 56.048 0.185 0.000 1.248 588 H CB 0.774 30.724 29.762 0.314 0.000 1.822 588 H HN 0.087 nan 8.280 nan 0.000 0.522 589 S N 0.919 116.678 115.700 0.099 0.000 2.377 589 S HA -0.223 4.246 4.470 -0.002 0.000 0.224 589 S C 1.414 176.036 174.600 0.037 0.000 1.042 589 S CA 2.122 60.354 58.200 0.053 0.000 1.086 589 S CB -0.042 63.163 63.200 0.009 0.000 0.995 589 S HN 0.576 nan 8.310 nan 0.000 0.428 590 D N -0.137 120.277 120.400 0.023 0.000 2.158 590 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 590 D C 1.673 177.941 176.300 -0.054 0.000 0.995 590 D CA 1.309 55.297 54.000 -0.021 0.000 0.846 590 D CB -0.266 40.520 40.800 -0.023 0.000 0.941 590 D HN 0.439 nan 8.370 nan 0.000 0.456 591 Y N 1.751 121.930 120.300 -0.202 0.000 2.097 591 Y HA -0.233 4.316 4.550 -0.001 0.000 0.282 591 Y C 1.825 177.647 175.900 -0.131 0.000 1.152 591 Y CA 1.434 59.347 58.100 -0.312 0.000 1.136 591 Y CB -0.178 38.090 38.460 -0.320 0.000 0.975 591 Y HN -0.186 nan 8.280 nan 0.000 0.498 592 K N -0.063 120.251 120.400 -0.145 0.000 1.987 592 K HA -0.236 4.083 4.320 -0.002 0.000 0.216 592 K C 1.760 178.241 176.600 -0.200 0.000 1.051 592 K CA 1.827 57.993 56.287 -0.201 0.000 0.942 592 K CB -0.389 32.086 32.500 -0.042 0.000 0.722 592 K HN 0.408 nan 8.250 nan 0.000 0.444 593 N N 0.757 119.386 118.700 -0.119 0.000 2.289 593 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 593 N C 1.020 176.464 175.510 -0.111 0.000 1.016 593 N CA 0.999 53.992 53.050 -0.097 0.000 0.872 593 N CB 0.084 38.535 38.487 -0.061 0.000 0.973 593 N HN 0.149 nan 8.380 nan 0.000 0.433 594 K N -0.453 119.863 120.400 -0.141 0.000 2.358 594 K HA 0.267 4.586 4.320 -0.002 0.000 0.200 594 K C 0.621 177.126 176.600 -0.160 0.000 1.030 594 K CA -0.016 56.197 56.287 -0.122 0.000 1.097 594 K CB 0.262 32.706 32.500 -0.094 0.000 0.862 594 K HN 0.138 nan 8.250 nan 0.000 0.534 595 c N -0.009 118.431 118.600 -0.267 0.000 3.865 595 c HA 0.246 4.815 4.570 -0.002 0.000 0.297 595 c C 0.510 174.417 174.090 -0.306 0.000 1.758 595 c CA -0.348 55.797 56.329 -0.307 0.000 1.778 595 c CB 0.370 42.583 42.510 -0.495 0.000 3.158 595 c HN 0.231 nan 8.230 nan 0.000 0.598 596 T N 0.000 114.402 114.554 -0.254 0.000 3.816 596 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 596 T CA 0.000 61.994 62.100 -0.176 0.000 1.349 596 T CB 0.000 68.759 68.868 -0.181 0.000 0.612 596 T HN 0.000 nan 8.240 nan 0.000 0.658