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 1nzf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTA DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 4.030 124.471 120.400 0.067 0.000 2.422 2 K HA 0.789 5.120 4.320 0.018 0.000 0.251 2 K C -1.472 175.300 176.600 0.287 0.000 0.933 2 K CA -0.398 55.974 56.287 0.143 0.000 0.798 2 K CB 2.669 35.191 32.500 0.036 0.000 1.238 2 K HN 0.594 nan 8.250 nan 0.000 0.428 3 I N 1.748 122.502 120.570 0.306 0.000 2.530 3 I HA 0.582 4.762 4.170 0.018 0.000 0.297 3 I C -0.637 175.575 176.117 0.157 0.000 1.011 3 I CA -1.071 60.368 61.300 0.231 0.000 1.107 3 I CB 2.098 40.164 38.000 0.111 0.000 1.285 3 I HN 0.613 nan 8.210 nan 0.000 0.436 4 A N 7.079 129.849 122.820 -0.084 0.000 2.318 4 A HA 0.779 5.110 4.320 0.018 0.000 0.317 4 A C -0.975 176.535 177.584 -0.123 0.000 1.159 4 A CA -0.476 51.338 52.037 -0.372 0.000 0.799 4 A CB 1.193 19.672 19.000 -0.869 0.000 1.194 4 A HN 0.736 nan 8.150 nan 0.000 0.479 5 I N 3.962 124.493 120.570 -0.065 0.000 2.509 5 I HA 0.759 4.940 4.170 0.018 0.000 0.293 5 I C -0.869 175.231 176.117 -0.027 0.000 1.020 5 I CA -1.214 60.089 61.300 0.004 0.000 1.088 5 I CB 1.382 39.418 38.000 0.060 0.000 1.267 5 I HN 0.767 nan 8.210 nan 0.000 0.430 6 I N 4.224 124.810 120.570 0.027 0.000 3.191 6 I HA 0.527 4.708 4.170 0.018 0.000 0.313 6 I C -1.703 174.455 176.117 0.070 0.000 1.193 6 I CA -0.904 60.413 61.300 0.029 0.000 0.968 6 I CB 2.182 40.275 38.000 0.156 0.000 1.262 6 I HN 0.473 nan 8.210 nan 0.000 0.456 7 N N 3.351 122.094 118.700 0.072 0.000 2.421 7 N HA 0.317 5.068 4.740 0.018 0.000 0.285 7 N C 0.034 175.635 175.510 0.152 0.000 1.027 7 N CA -0.550 52.551 53.050 0.086 0.000 0.918 7 N CB 2.224 40.737 38.487 0.043 0.000 1.152 7 N HN 0.962 nan 8.380 nan 0.000 0.485 8 M N 2.438 122.142 119.600 0.173 0.000 2.557 8 M HA 0.085 4.576 4.480 0.018 0.000 0.259 8 M C 0.748 177.138 176.300 0.150 0.000 1.086 8 M CA 1.197 56.623 55.300 0.209 0.000 1.096 8 M CB 0.218 33.005 32.600 0.312 0.000 1.424 8 M HN 0.688 nan 8.290 nan 0.000 0.488 9 G N -0.205 108.664 108.800 0.116 0.000 4.750 9 G HA2 0.203 4.174 3.960 0.018 0.000 0.266 9 G HA3 0.203 4.174 3.960 0.018 0.000 0.266 9 G C -1.225 173.710 174.900 0.058 0.000 1.000 9 G CA -0.508 44.636 45.100 0.072 0.000 0.776 9 G HN 0.389 nan 8.290 nan 0.000 0.357 10 N N 0.338 119.077 118.700 0.065 0.000 2.287 10 N HA 0.320 5.071 4.740 0.018 0.000 0.289 10 N C -1.104 174.425 175.510 0.032 0.000 1.066 10 N CA -0.818 52.256 53.050 0.040 0.000 0.841 10 N CB 1.477 39.980 38.487 0.026 0.000 1.599 10 N HN 0.046 nan 8.380 nan 0.000 0.476 11 N N 0.450 119.161 118.700 0.018 0.000 2.479 11 N HA 0.204 4.955 4.740 0.018 0.000 0.257 11 N C -1.287 174.191 175.510 -0.053 0.000 1.232 11 N CA 0.019 53.066 53.050 -0.006 0.000 0.920 11 N CB 0.619 39.103 38.487 -0.005 0.000 1.105 11 N HN 0.242 nan 8.380 nan 0.000 0.444 12 V N 5.102 124.957 119.914 -0.098 0.000 2.409 12 V HA 0.412 4.543 4.120 0.018 0.000 0.291 12 V C 0.768 176.763 176.094 -0.165 0.000 1.020 12 V CA -0.328 61.881 62.300 -0.152 0.000 0.848 12 V CB 0.988 32.696 31.823 -0.192 0.000 0.990 12 V HN 0.717 nan 8.190 nan 0.000 0.430 13 I N 2.744 123.208 120.570 -0.178 0.000 3.888 13 I HA 0.244 4.425 4.170 0.018 0.000 0.268 13 I C 0.544 176.550 176.117 -0.184 0.000 1.118 13 I CA 0.128 61.343 61.300 -0.141 0.000 1.352 13 I CB 0.856 38.800 38.000 -0.094 0.000 1.742 13 I HN 0.762 nan 8.210 nan 0.000 0.415 14 N N 0.125 118.657 118.700 -0.281 0.000 3.621 14 N HA 0.260 5.011 4.740 0.018 0.000 0.345 14 N C -0.466 174.666 175.510 -0.631 0.000 1.646 14 N CA -0.587 52.174 53.050 -0.482 0.000 0.731 14 N CB 0.067 38.457 38.487 -0.163 0.000 2.435 14 N HN -0.094 nan 8.380 nan 0.000 0.613 15 F N -0.276 119.628 119.950 -0.077 0.000 2.645 15 F HA 0.441 4.976 4.527 0.014 0.000 0.300 15 F C 2.015 177.815 175.800 0.000 0.000 1.115 15 F CA -0.452 57.514 58.000 -0.057 0.000 1.355 15 F CB 0.136 39.108 39.000 -0.046 0.000 1.026 15 F HN 0.480 nan 8.300 nan 0.000 0.536 16 K N 0.930 121.381 120.400 0.085 0.000 2.147 16 K HA -0.094 4.237 4.320 0.018 0.000 0.205 16 K C 0.742 177.386 176.600 0.075 0.000 1.049 16 K CA 1.442 57.776 56.287 0.079 0.000 0.936 16 K CB -0.002 32.521 32.500 0.038 0.000 0.722 16 K HN 0.331 nan 8.250 nan 0.000 0.446 17 T N -3.652 110.933 114.554 0.051 0.000 2.916 17 T HA 0.270 4.630 4.350 0.018 0.000 0.292 17 T C 1.041 175.787 174.700 0.077 0.000 1.055 17 T CA -1.002 61.131 62.100 0.055 0.000 1.009 17 T CB 1.925 70.806 68.868 0.022 0.000 1.118 17 T HN -0.180 nan 8.240 nan 0.000 0.497 18 V N 1.992 121.961 119.914 0.092 0.000 2.358 18 V HA -0.005 4.125 4.120 0.018 0.000 0.246 18 V C -0.689 175.469 176.094 0.107 0.000 1.047 18 V CA 1.384 63.757 62.300 0.122 0.000 1.035 18 V CB -1.554 30.336 31.823 0.111 0.000 0.658 18 V HN 0.726 nan 8.190 nan 0.000 0.452 19 P HA -0.139 nan 4.420 nan 0.000 0.216 19 P C 2.144 179.450 177.300 0.009 0.000 1.153 19 P CA 1.965 65.097 63.100 0.053 0.000 0.848 19 P CB -0.074 31.650 31.700 0.040 0.000 0.787 20 S N -1.167 114.515 115.700 -0.030 0.000 2.356 20 S HA -0.137 4.344 4.470 0.018 0.000 0.223 20 S C 2.115 176.605 174.600 -0.182 0.000 1.032 20 S CA 1.893 60.021 58.200 -0.121 0.000 1.005 20 S CB -1.080 62.030 63.200 -0.149 0.000 0.867 20 S HN 0.010 nan 8.310 nan 0.000 0.449 21 S N 0.992 116.642 115.700 -0.083 0.000 2.359 21 S HA -0.163 4.318 4.470 0.018 0.000 0.224 21 S C 1.884 176.531 174.600 0.079 0.000 1.035 21 S CA 1.645 59.850 58.200 0.010 0.000 1.018 21 S CB -0.597 62.808 63.200 0.342 0.000 0.876 21 S HN 0.754 nan 8.310 nan 0.000 0.448 22 E N 0.517 120.799 120.200 0.136 0.000 2.110 22 E HA -0.155 4.205 4.350 0.018 0.000 0.193 22 E C 1.800 178.339 176.600 -0.102 0.000 0.988 22 E CA 1.577 58.014 56.400 0.063 0.000 0.804 22 E CB -0.158 29.646 29.700 0.173 0.000 0.745 22 E HN 0.443 nan 8.360 nan 0.000 0.458 23 T N 0.844 115.353 114.554 -0.075 0.000 2.777 23 T HA -0.102 4.259 4.350 0.018 0.000 0.266 23 T C 1.857 176.486 174.700 -0.119 0.000 1.040 23 T CA 1.326 63.372 62.100 -0.089 0.000 1.141 23 T CB -0.157 68.652 68.868 -0.097 0.000 0.868 23 T HN 0.190 nan 8.240 nan 0.000 0.444 24 I N -0.313 120.110 120.570 -0.245 0.000 2.252 24 I HA -0.143 4.038 4.170 0.018 0.000 0.245 24 I C 2.156 178.213 176.117 -0.100 0.000 1.102 24 I CA 1.322 62.429 61.300 -0.321 0.000 1.385 24 I CB -0.350 37.142 38.000 -0.847 0.000 1.064 24 I HN 0.186 nan 8.210 nan 0.000 0.414 25 Y N 0.790 121.021 120.300 -0.115 0.000 2.224 25 Y HA -0.192 4.368 4.550 0.017 0.000 0.289 25 Y C 2.377 178.148 175.900 -0.215 0.000 1.146 25 Y CA 1.284 59.291 58.100 -0.154 0.000 1.182 25 Y CB -0.591 37.651 38.460 -0.363 0.000 0.983 25 Y HN 0.076 nan 8.280 nan 0.000 0.524 26 L N -1.688 119.447 121.223 -0.148 0.000 2.056 26 L HA -0.223 4.128 4.340 0.018 0.000 0.207 26 L C 2.356 179.212 176.870 -0.023 0.000 1.078 26 L CA 1.336 56.114 54.840 -0.103 0.000 0.749 26 L CB -0.718 41.286 42.059 -0.091 0.000 0.901 26 L HN 0.226 nan 8.230 nan 0.000 0.433 27 F N 1.142 121.038 119.950 -0.090 0.000 2.095 27 F HA -0.267 4.266 4.527 0.010 0.000 0.298 27 F C 2.392 178.189 175.800 -0.004 0.000 1.104 27 F CA 1.704 59.674 58.000 -0.050 0.000 1.232 27 F CB -0.234 38.727 39.000 -0.065 0.000 0.987 27 F HN -0.133 nan 8.300 nan 0.000 0.475 28 K N 0.395 120.659 120.400 -0.226 0.000 2.026 28 K HA -0.126 4.205 4.320 0.018 0.000 0.208 28 K C 2.150 178.650 176.600 -0.165 0.000 1.048 28 K CA 2.034 58.159 56.287 -0.269 0.000 0.929 28 K CB -0.660 31.883 32.500 0.072 0.000 0.713 28 K HN 0.419 nan 8.250 nan 0.000 0.439 29 V N -0.672 119.223 119.914 -0.031 0.000 2.515 29 V HA -0.172 3.959 4.120 0.018 0.000 0.250 29 V C 1.991 178.043 176.094 -0.071 0.000 1.058 29 V CA 1.386 63.707 62.300 0.035 0.000 1.064 29 V CB -0.686 31.272 31.823 0.225 0.000 0.675 29 V HN 0.195 nan 8.190 nan 0.000 0.461 30 I N 0.990 121.454 120.570 -0.177 0.000 2.252 30 I HA -0.185 3.996 4.170 0.018 0.000 0.245 30 I C 2.919 178.949 176.117 -0.144 0.000 1.102 30 I CA 1.870 63.063 61.300 -0.179 0.000 1.385 30 I CB -0.435 37.481 38.000 -0.139 0.000 1.064 30 I HN 0.429 nan 8.210 nan 0.000 0.414 31 S N 0.748 116.295 115.700 -0.256 0.000 2.368 31 S HA -0.202 4.279 4.470 0.018 0.000 0.225 31 S C 1.768 176.288 174.600 -0.133 0.000 1.030 31 S CA 1.450 59.501 58.200 -0.248 0.000 0.999 31 S CB -0.251 62.649 63.200 -0.501 0.000 0.844 31 S HN 0.445 nan 8.310 nan 0.000 0.459 32 E N 0.112 120.246 120.200 -0.109 0.000 2.478 32 E HA 0.015 4.375 4.350 0.018 0.000 0.198 32 E C 1.531 178.122 176.600 -0.015 0.000 1.046 32 E CA 0.332 56.708 56.400 -0.040 0.000 0.870 32 E CB -0.121 29.574 29.700 -0.008 0.000 0.818 32 E HN 0.541 nan 8.360 nan 0.000 0.527 33 M N -0.269 119.316 119.600 -0.025 0.000 2.561 33 M HA 0.071 4.562 4.480 0.018 0.000 0.238 33 M C 0.688 176.981 176.300 -0.011 0.000 1.131 33 M CA 0.474 55.770 55.300 -0.008 0.000 1.046 33 M CB 0.516 33.106 32.600 -0.016 0.000 1.532 33 M HN 0.257 nan 8.290 nan 0.000 0.497 34 G N 1.441 110.230 108.800 -0.018 0.000 2.137 34 G HA2 -0.218 3.753 3.960 0.018 0.000 0.237 34 G HA3 -0.218 3.753 3.960 0.018 0.000 0.237 34 G C -0.323 174.570 174.900 -0.011 0.000 1.002 34 G CA -0.145 44.948 45.100 -0.013 0.000 0.702 34 G HN 0.440 nan 8.290 nan 0.000 0.515 35 L N -0.372 120.841 121.223 -0.017 0.000 2.346 35 L HA 0.463 4.814 4.340 0.018 0.000 0.274 35 L C 0.178 177.052 176.870 0.006 0.000 1.007 35 L CA -1.082 53.756 54.840 -0.003 0.000 0.818 35 L CB 1.707 43.767 42.059 0.003 0.000 1.284 35 L HN 0.123 nan 8.230 nan 0.000 0.424 36 N N 1.362 120.083 118.700 0.035 0.000 2.411 36 N HA 0.403 5.154 4.740 0.018 0.000 0.259 36 N C -0.988 174.592 175.510 0.116 0.000 1.103 36 N CA -0.105 52.986 53.050 0.069 0.000 0.954 36 N CB 1.782 40.313 38.487 0.073 0.000 1.085 36 N HN 0.213 nan 8.380 nan 0.000 0.485 37 V N 2.073 122.075 119.914 0.146 0.000 2.925 37 V HA 0.464 4.595 4.120 0.018 0.000 0.311 37 V C -1.594 174.713 176.094 0.354 0.000 1.104 37 V CA -0.640 61.791 62.300 0.218 0.000 0.954 37 V CB 2.317 34.232 31.823 0.155 0.000 1.022 37 V HN 0.554 nan 8.190 nan 0.000 0.427 38 D N 4.630 125.190 120.400 0.266 0.000 2.619 38 D HA 0.534 5.185 4.640 0.018 0.000 0.241 38 D C -0.600 175.686 176.300 -0.023 0.000 1.087 38 D CA -0.046 54.046 54.000 0.153 0.000 0.851 38 D CB 2.497 43.392 40.800 0.157 0.000 1.474 38 D HN 0.528 nan 8.370 nan 0.000 0.478 39 I N 2.446 122.897 120.570 -0.198 0.000 2.331 39 I HA 0.252 4.433 4.170 0.018 0.000 0.292 39 I C -0.145 175.777 176.117 -0.325 0.000 0.998 39 I CA -0.632 60.507 61.300 -0.268 0.000 1.267 39 I CB 1.072 38.829 38.000 -0.406 0.000 1.386 39 I HN 0.072 nan 8.210 nan 0.000 0.476 40 I N 5.391 125.723 120.570 -0.395 0.000 2.362 40 I HA 0.417 4.598 4.170 0.018 0.000 0.289 40 I C 0.195 175.714 176.117 -0.996 0.000 0.994 40 I CA 0.098 61.003 61.300 -0.658 0.000 1.158 40 I CB 1.129 38.679 38.000 -0.750 0.000 1.315 40 I HN 0.550 nan 8.210 nan 0.000 0.451 41 S N 4.327 119.388 115.700 -1.064 0.000 2.998 41 S HA 0.608 5.089 4.470 0.018 0.000 0.323 41 S C 1.152 175.224 174.600 -0.879 0.000 1.141 41 S CA -0.579 57.032 58.200 -0.982 0.000 0.873 41 S CB 0.964 63.910 63.200 -0.423 0.000 1.315 41 S HN 0.531 nan 8.310 nan 0.000 0.637 42 L N 0.659 121.731 121.223 -0.252 0.000 2.012 42 L HA 0.045 4.396 4.340 0.018 0.000 0.210 42 L C 0.595 177.426 176.870 -0.065 0.000 1.073 42 L CA 1.383 56.225 54.840 0.003 0.000 0.748 42 L CB -0.359 41.734 42.059 0.058 0.000 0.891 42 L HN 0.431 nan 8.230 nan 0.000 0.431 43 K N -1.155 119.173 120.400 -0.121 0.000 2.466 43 K HA 0.255 4.586 4.320 0.018 0.000 0.260 43 K C -0.645 175.875 176.600 -0.134 0.000 1.011 43 K CA -0.965 55.263 56.287 -0.098 0.000 0.871 43 K CB 1.386 33.851 32.500 -0.057 0.000 1.404 43 K HN -0.157 nan 8.250 nan 0.000 0.450 44 N N 0.348 118.987 118.700 -0.102 0.000 2.518 44 N HA 0.284 5.035 4.740 0.018 0.000 0.266 44 N C -0.685 174.764 175.510 -0.103 0.000 1.196 44 N CA 0.510 53.496 53.050 -0.106 0.000 0.947 44 N CB 1.175 39.617 38.487 -0.074 0.000 1.098 44 N HN 0.728 nan 8.380 nan 0.000 0.450 45 G N 0.397 109.125 108.800 -0.119 0.000 2.663 45 G HA2 0.260 4.231 3.960 0.018 0.000 0.299 45 G HA3 0.260 4.231 3.960 0.018 0.000 0.299 45 G C 0.698 175.510 174.900 -0.147 0.000 1.372 45 G CA -0.478 44.553 45.100 -0.114 0.000 0.781 45 G HN 0.301 nan 8.290 nan 0.000 0.491 46 V N -0.513 119.295 119.914 -0.176 0.000 2.324 46 V HA -0.187 3.944 4.120 0.018 0.000 0.250 46 V C 1.911 177.750 176.094 -0.425 0.000 1.060 46 V CA 1.917 64.033 62.300 -0.307 0.000 1.042 46 V CB -0.688 30.889 31.823 -0.410 0.000 0.650 46 V HN 0.607 nan 8.190 nan 0.000 0.450 47 Y N -0.121 120.030 120.300 -0.248 0.000 2.458 47 Y HA 0.254 4.815 4.550 0.017 0.000 0.256 47 Y C 1.138 176.748 175.900 -0.483 0.000 1.159 47 Y CA 0.294 58.151 58.100 -0.406 0.000 1.261 47 Y CB 0.262 38.449 38.460 -0.456 0.000 1.119 47 Y HN 0.416 nan 8.280 nan 0.000 0.524 48 T N -2.636 111.788 114.554 -0.216 0.000 2.865 48 T HA 0.658 5.019 4.350 0.018 0.000 0.294 48 T C -0.859 173.718 174.700 -0.206 0.000 1.119 48 T CA -1.057 60.891 62.100 -0.252 0.000 1.007 48 T CB 2.979 71.689 68.868 -0.262 0.000 1.225 48 T HN -0.116 nan 8.240 nan 0.000 0.515 49 K N 0.692 120.955 120.400 -0.229 0.000 2.395 49 K HA 0.669 5.000 4.320 0.018 0.000 0.247 49 K C -0.330 176.104 176.600 -0.276 0.000 0.973 49 K CA -0.938 55.244 56.287 -0.175 0.000 0.828 49 K CB 2.189 34.632 32.500 -0.094 0.000 1.272 49 K HN 0.882 nan 8.250 nan 0.000 0.439 50 S N 0.303 115.881 115.700 -0.204 0.000 2.610 50 S HA 0.233 4.714 4.470 0.018 0.000 0.273 50 S C 0.866 175.329 174.600 -0.229 0.000 1.274 50 S CA -0.535 57.516 58.200 -0.248 0.000 1.023 50 S CB 0.270 63.414 63.200 -0.094 0.000 0.962 50 S HN 0.484 nan 8.310 nan 0.000 0.523 51 F N 1.002 120.829 119.950 -0.205 0.000 2.192 51 F HA -0.086 4.454 4.527 0.022 0.000 0.301 51 F C 2.038 177.838 175.800 0.001 0.000 1.079 51 F CA 1.405 59.237 58.000 -0.280 0.000 1.303 51 F CB -0.457 38.376 39.000 -0.279 0.000 1.024 51 F HN 0.549 nan 8.300 nan 0.000 0.494 52 D N -0.187 120.332 120.400 0.198 0.000 2.347 52 D HA -0.083 4.567 4.640 0.018 0.000 0.213 52 D C 1.772 178.150 176.300 0.129 0.000 0.985 52 D CA 0.851 54.950 54.000 0.166 0.000 0.879 52 D CB -0.266 40.608 40.800 0.123 0.000 0.919 52 D HN 0.581 nan 8.370 nan 0.000 0.526 53 E N 0.477 120.738 120.200 0.101 0.000 2.474 53 E HA 0.070 4.430 4.350 0.018 0.000 0.195 53 E C 0.768 177.441 176.600 0.121 0.000 1.039 53 E CA -0.047 56.404 56.400 0.085 0.000 0.881 53 E CB 0.454 30.179 29.700 0.042 0.000 0.970 53 E HN 0.084 nan 8.360 nan 0.000 0.486 54 V N -2.237 117.793 119.914 0.192 0.000 3.126 54 V HA 0.496 4.627 4.120 0.018 0.000 0.314 54 V C -1.160 175.139 176.094 0.342 0.000 1.138 54 V CA -1.174 61.288 62.300 0.270 0.000 1.034 54 V CB 2.088 34.145 31.823 0.391 0.000 1.075 54 V HN 0.032 nan 8.190 nan 0.000 0.442 55 D N 0.716 121.305 120.400 0.315 0.000 2.425 55 D HA 0.301 4.952 4.640 0.018 0.000 0.240 55 D C 0.696 177.182 176.300 0.310 0.000 1.080 55 D CA -0.235 53.920 54.000 0.259 0.000 0.836 55 D CB 2.350 43.231 40.800 0.135 0.000 1.125 55 D HN 0.519 nan 8.370 nan 0.000 0.525 56 V N 4.881 124.892 119.914 0.163 0.000 2.453 56 V HA -0.219 3.912 4.120 0.018 0.000 0.252 56 V C 1.379 177.635 176.094 0.270 0.000 1.068 56 V CA 1.691 63.948 62.300 -0.072 0.000 1.070 56 V CB -0.293 31.030 31.823 -0.833 0.000 0.664 56 V HN 0.551 nan 8.190 nan 0.000 0.461 57 N N 0.155 118.975 118.700 0.200 0.000 2.434 57 N HA -0.027 4.724 4.740 0.018 0.000 0.196 57 N C 0.611 176.190 175.510 0.115 0.000 1.183 57 N CA 0.612 53.773 53.050 0.186 0.000 0.849 57 N CB 0.075 38.595 38.487 0.056 0.000 0.992 57 N HN 0.545 nan 8.380 nan 0.000 0.460 58 D N -0.665 119.776 120.400 0.069 0.000 2.339 58 D HA 0.039 4.690 4.640 0.018 0.000 0.217 58 D C -0.327 175.809 176.300 -0.273 0.000 1.050 58 D CA 0.300 54.222 54.000 -0.129 0.000 0.856 58 D CB 0.240 40.896 40.800 -0.240 0.000 0.922 58 D HN 0.187 nan 8.370 nan 0.000 0.518 59 Y N 0.446 120.829 120.300 0.140 0.000 2.387 59 Y HA 0.233 4.790 4.550 0.012 0.000 0.336 59 Y C 1.357 177.383 175.900 0.210 0.000 1.067 59 Y CA -0.755 57.429 58.100 0.140 0.000 1.114 59 Y CB 1.387 39.904 38.460 0.095 0.000 1.208 59 Y HN -0.220 nan 8.280 nan 0.000 0.458 60 D N 1.264 121.838 120.400 0.289 0.000 2.346 60 D HA 0.047 4.698 4.640 0.018 0.000 0.206 60 D C 0.190 176.665 176.300 0.291 0.000 1.001 60 D CA 0.849 54.989 54.000 0.233 0.000 0.871 60 D CB 0.579 41.452 40.800 0.120 0.000 0.943 60 D HN 0.338 nan 8.370 nan 0.000 0.518 61 R N 0.670 121.332 120.500 0.271 0.000 2.604 61 R HA 0.418 4.769 4.340 0.018 0.000 0.281 61 R C -1.331 175.009 176.300 0.067 0.000 1.020 61 R CA -0.850 55.378 56.100 0.213 0.000 0.899 61 R CB 2.197 32.504 30.300 0.013 0.000 1.205 61 R HN -0.032 nan 8.270 nan 0.000 0.450 62 L N 4.105 125.324 121.223 -0.005 0.000 2.342 62 L HA 0.572 4.923 4.340 0.018 0.000 0.276 62 L C -0.970 175.936 176.870 0.060 0.000 0.997 62 L CA -0.273 54.433 54.840 -0.224 0.000 0.838 62 L CB 1.035 42.621 42.059 -0.788 0.000 1.224 62 L HN 0.565 nan 8.230 nan 0.000 0.416 63 I N 5.665 126.273 120.570 0.063 0.000 2.377 63 I HA 0.484 4.665 4.170 0.018 0.000 0.293 63 I C -0.756 175.429 176.117 0.114 0.000 0.987 63 I CA -0.909 60.470 61.300 0.132 0.000 1.185 63 I CB 1.864 39.935 38.000 0.119 0.000 1.341 63 I HN 0.241 nan 8.210 nan 0.000 0.455 64 V N 6.970 126.966 119.914 0.138 0.000 2.407 64 V HA 0.279 4.410 4.120 0.018 0.000 0.291 64 V C 0.094 176.193 176.094 0.009 0.000 1.018 64 V CA -0.781 61.599 62.300 0.132 0.000 0.842 64 V CB 1.873 33.851 31.823 0.257 0.000 0.996 64 V HN 0.390 nan 8.190 nan 0.000 0.426 65 V N 5.987 125.911 119.914 0.017 0.000 2.555 65 V HA 0.128 4.259 4.120 0.018 0.000 0.286 65 V C 0.877 176.915 176.094 -0.094 0.000 1.044 65 V CA -0.393 61.888 62.300 -0.032 0.000 1.026 65 V CB 0.762 32.604 31.823 0.032 0.000 0.981 65 V HN 1.093 nan 8.190 nan 0.000 0.480 66 N N 3.681 122.230 118.700 -0.253 0.000 2.374 66 N HA 0.289 5.040 4.740 0.018 0.000 0.241 66 N C -0.201 175.394 175.510 0.142 0.000 1.262 66 N CA -0.102 52.869 53.050 -0.131 0.000 0.880 66 N CB 0.666 39.170 38.487 0.029 0.000 1.105 66 N HN 0.764 nan 8.380 nan 0.000 0.438 67 S N -0.095 115.760 115.700 0.258 0.000 2.636 67 S HA 0.294 4.775 4.470 0.018 0.000 0.268 67 S C -0.841 173.857 174.600 0.163 0.000 1.159 67 S CA -1.101 57.205 58.200 0.176 0.000 0.815 67 S CB 1.211 64.490 63.200 0.133 0.000 1.130 67 S HN 0.696 nan 8.310 nan 0.000 0.471 68 S N -0.238 115.512 115.700 0.082 0.000 2.601 68 S HA 0.496 4.977 4.470 0.018 0.000 0.271 68 S C 0.962 175.528 174.600 -0.057 0.000 1.305 68 S CA -0.388 57.827 58.200 0.025 0.000 1.022 68 S CB -0.093 63.112 63.200 0.008 0.000 0.940 68 S HN 1.093 nan 8.310 nan 0.000 0.525 69 I N 0.547 121.038 120.570 -0.132 0.000 4.082 69 I HA 0.423 4.604 4.170 0.018 0.000 0.337 69 I C -0.107 175.707 176.117 -0.505 0.000 1.352 69 I CA -0.671 60.460 61.300 -0.282 0.000 1.097 69 I CB -0.084 37.782 38.000 -0.223 0.000 1.048 69 I HN 0.276 nan 8.210 nan 0.000 0.393 70 N N 2.258 120.780 118.700 -0.297 0.000 2.513 70 N HA 0.182 4.933 4.740 0.018 0.000 0.268 70 N C -1.098 174.244 175.510 -0.279 0.000 1.180 70 N CA 0.262 53.179 53.050 -0.222 0.000 0.948 70 N CB 0.583 39.054 38.487 -0.027 0.000 1.083 70 N HN 0.122 nan 8.380 nan 0.000 0.455 71 F N 2.414 122.451 119.950 0.144 0.000 2.335 71 F HA 0.227 4.764 4.527 0.018 0.000 0.365 71 F C 0.626 176.546 175.800 0.200 0.000 1.122 71 F CA -0.898 57.214 58.000 0.187 0.000 1.151 71 F CB -0.095 39.061 39.000 0.260 0.000 1.282 71 F HN 0.321 nan 8.300 nan 0.000 0.513 72 F N 2.826 122.881 119.950 0.175 0.000 2.623 72 F HA 0.323 4.862 4.527 0.019 0.000 0.383 72 F C 1.358 177.240 175.800 0.137 0.000 1.077 72 F CA 0.890 58.963 58.000 0.121 0.000 1.268 72 F CB 0.421 39.467 39.000 0.078 0.000 1.053 72 F HN 0.761 nan 8.300 nan 0.000 0.571 73 G N 3.334 111.826 108.800 -0.513 0.000 2.175 73 G HA2 -0.146 3.825 3.960 0.018 0.000 0.265 73 G HA3 -0.146 3.825 3.960 0.018 0.000 0.265 73 G C 1.264 176.132 174.900 -0.054 0.000 0.979 73 G CA 0.863 45.743 45.100 -0.368 0.000 0.663 73 G HN 2.259 nan 8.290 nan 0.000 0.533 74 G N -1.246 107.609 108.800 0.091 0.000 2.189 74 G HA2 -0.311 3.660 3.960 0.018 0.000 0.267 74 G HA3 -0.311 3.660 3.960 0.018 0.000 0.267 74 G C 0.412 175.521 174.900 0.348 0.000 0.975 74 G CA 1.506 46.736 45.100 0.216 0.000 0.644 74 G HN 1.028 nan 8.290 nan 0.000 0.537 75 K N 0.701 121.219 120.400 0.197 0.000 2.087 75 K HA 0.503 4.834 4.320 0.018 0.000 0.255 75 K C -2.470 174.012 176.600 -0.195 0.000 0.988 75 K CA -2.039 54.248 56.287 0.000 0.000 0.915 75 K CB 0.899 33.379 32.500 -0.033 0.000 1.043 75 K HN -0.015 nan 8.250 nan 0.000 0.457 76 P HA -0.028 nan 4.420 nan 0.000 0.269 76 P C -0.967 176.207 177.300 -0.210 0.000 1.209 76 P CA -0.094 62.398 63.100 -1.013 0.000 0.776 76 P CB 0.412 31.362 31.700 -1.250 0.000 0.876 77 N N 2.879 121.642 118.700 0.105 0.000 2.569 77 N HA 0.144 4.895 4.740 0.018 0.000 0.254 77 N C 0.772 176.366 175.510 0.139 0.000 1.004 77 N CA -0.275 52.892 53.050 0.196 0.000 0.904 77 N CB 0.536 39.204 38.487 0.302 0.000 1.165 77 N HN 0.246 nan 8.380 nan 0.000 0.513 78 L N 2.111 123.370 121.223 0.060 0.000 2.191 78 L HA -0.130 4.221 4.340 0.018 0.000 0.212 78 L C 2.289 179.205 176.870 0.078 0.000 1.103 78 L CA 1.347 56.224 54.840 0.062 0.000 0.769 78 L CB -0.300 41.790 42.059 0.050 0.000 0.908 78 L HN 0.539 nan 8.230 nan 0.000 0.438 79 A N 0.562 123.436 122.820 0.090 0.000 1.873 79 A HA -0.159 4.172 4.320 0.018 0.000 0.215 79 A C 2.205 179.838 177.584 0.081 0.000 1.186 79 A CA 1.390 53.491 52.037 0.107 0.000 0.616 79 A CB -0.517 18.539 19.000 0.094 0.000 0.823 79 A HN 0.309 nan 8.150 nan 0.000 0.442 80 I N -0.376 120.245 120.570 0.084 0.000 2.142 80 I HA -0.258 3.923 4.170 0.018 0.000 0.240 80 I C 2.426 178.597 176.117 0.091 0.000 1.078 80 I CA 1.230 62.573 61.300 0.071 0.000 1.343 80 I CB -0.399 37.600 38.000 -0.003 0.000 1.046 80 I HN 0.280 nan 8.210 nan 0.000 0.405 81 L N -0.158 121.143 121.223 0.131 0.000 2.046 81 L HA -0.200 4.151 4.340 0.018 0.000 0.208 81 L C 2.673 179.538 176.870 -0.009 0.000 1.077 81 L CA 1.269 56.146 54.840 0.061 0.000 0.747 81 L CB -0.560 41.480 42.059 -0.033 0.000 0.896 81 L HN 0.169 nan 8.230 nan 0.000 0.432 82 S N -0.274 115.374 115.700 -0.086 0.000 2.368 82 S HA -0.113 4.368 4.470 0.018 0.000 0.224 82 S C 2.192 176.385 174.600 -0.678 0.000 1.029 82 S CA 1.081 59.080 58.200 -0.336 0.000 0.988 82 S CB -0.240 62.745 63.200 -0.359 0.000 0.838 82 S HN 0.483 nan 8.310 nan 0.000 0.462 83 A N 1.579 124.112 122.820 -0.478 0.000 1.877 83 A HA -0.140 4.191 4.320 0.018 0.000 0.216 83 A C 2.115 179.695 177.584 -0.007 0.000 1.186 83 A CA 1.193 53.063 52.037 -0.279 0.000 0.620 83 A CB -0.559 18.474 19.000 0.057 0.000 0.822 83 A HN 0.485 nan 8.150 nan 0.000 0.443 84 Q N -0.475 119.354 119.800 0.048 0.000 2.167 84 Q HA -0.120 4.231 4.340 0.018 0.000 0.202 84 Q C 1.980 178.045 176.000 0.109 0.000 0.970 84 Q CA 1.214 57.095 55.803 0.129 0.000 0.855 84 Q CB -0.169 28.658 28.738 0.149 0.000 0.911 84 Q HN 0.644 nan 8.270 nan 0.000 0.438 85 K N 0.124 120.560 120.400 0.061 0.000 2.057 85 K HA -0.141 4.190 4.320 0.018 0.000 0.207 85 K C 1.899 178.572 176.600 0.121 0.000 1.049 85 K CA 1.019 57.356 56.287 0.082 0.000 0.931 85 K CB -0.184 32.358 32.500 0.070 0.000 0.714 85 K HN 0.058 nan 8.250 nan 0.000 0.440 86 F N 1.723 121.613 119.950 -0.099 0.000 2.095 86 F HA -0.199 4.337 4.527 0.016 0.000 0.298 86 F C 2.142 177.980 175.800 0.064 0.000 1.104 86 F CA 1.587 59.575 58.000 -0.020 0.000 1.232 86 F CB -0.182 38.773 39.000 -0.074 0.000 0.987 86 F HN -0.048 nan 8.300 nan 0.000 0.475 87 M N -0.384 119.321 119.600 0.176 0.000 2.117 87 M HA -0.181 4.310 4.480 0.018 0.000 0.262 87 M C 2.407 178.763 176.300 0.094 0.000 1.065 87 M CA 1.749 57.115 55.300 0.110 0.000 1.114 87 M CB -0.776 31.925 32.600 0.168 0.000 1.361 87 M HN 0.226 nan 8.290 nan 0.000 0.408 88 A N 0.404 123.280 122.820 0.092 0.000 1.972 88 A HA -0.163 4.168 4.320 0.018 0.000 0.219 88 A C 2.059 179.666 177.584 0.039 0.000 1.169 88 A CA 1.602 53.678 52.037 0.065 0.000 0.635 88 A CB -0.505 18.530 19.000 0.057 0.000 0.810 88 A HN 0.458 nan 8.150 nan 0.000 0.446 89 K N -2.029 118.391 120.400 0.032 0.000 2.418 89 K HA 0.021 4.352 4.320 0.018 0.000 0.195 89 K C -0.084 176.530 176.600 0.023 0.000 1.035 89 K CA -0.102 56.193 56.287 0.014 0.000 1.003 89 K CB -0.022 32.485 32.500 0.011 0.000 0.793 89 K HN 0.516 nan 8.250 nan 0.000 0.494 90 Y N 2.049 122.276 120.300 -0.123 0.000 2.442 90 Y HA -0.031 4.530 4.550 0.018 0.000 0.330 90 Y C 0.672 176.528 175.900 -0.074 0.000 1.129 90 Y CA -0.040 57.990 58.100 -0.117 0.000 1.365 90 Y CB 0.724 39.103 38.460 -0.134 0.000 1.233 90 Y HN -0.239 nan 8.280 nan 0.000 0.529 91 K N 3.424 123.495 120.400 -0.549 0.000 2.397 91 K HA 0.250 4.581 4.320 0.018 0.000 0.202 91 K C -0.358 175.939 176.600 -0.505 0.000 1.022 91 K CA 0.140 56.178 56.287 -0.415 0.000 1.141 91 K CB 0.194 32.534 32.500 -0.265 0.000 0.857 91 K HN 0.488 nan 8.250 nan 0.000 0.514 92 S N 0.355 115.533 115.700 -0.871 0.000 2.745 92 S HA 0.330 4.811 4.470 0.018 0.000 0.306 92 S C -0.356 174.155 174.600 -0.149 0.000 1.137 92 S CA -0.829 57.092 58.200 -0.465 0.000 0.900 92 S CB 2.163 65.115 63.200 -0.414 0.000 1.176 92 S HN 0.088 nan 8.310 nan 0.000 0.520 93 K N 1.016 121.374 120.400 -0.069 0.000 2.436 93 K HA 0.199 4.530 4.320 0.018 0.000 0.275 93 K C -1.058 175.450 176.600 -0.153 0.000 0.999 93 K CA 0.267 56.449 56.287 -0.175 0.000 0.980 93 K CB 0.027 32.331 32.500 -0.327 0.000 0.919 93 K HN 0.436 nan 8.250 nan 0.000 0.484 94 I N 4.856 125.263 120.570 -0.272 0.000 2.377 94 I HA 0.151 4.332 4.170 0.018 0.000 0.293 94 I C -0.897 174.975 176.117 -0.408 0.000 0.987 94 I CA -0.964 60.218 61.300 -0.196 0.000 1.185 94 I CB 0.973 38.898 38.000 -0.126 0.000 1.341 94 I HN 0.542 nan 8.210 nan 0.000 0.455 95 Y N 5.813 126.102 120.300 -0.019 0.000 2.434 95 Y HA 0.252 4.814 4.550 0.021 0.000 0.341 95 Y C -0.376 175.566 175.900 0.070 0.000 0.965 95 Y CA -0.585 57.504 58.100 -0.017 0.000 1.205 95 Y CB 0.364 38.788 38.460 -0.060 0.000 1.121 95 Y HN 0.379 nan 8.280 nan 0.000 0.507 96 Y N 4.550 124.858 120.300 0.015 0.000 2.425 96 Y HA 0.397 4.958 4.550 0.019 0.000 0.347 96 Y C -0.471 175.544 175.900 0.191 0.000 0.976 96 Y CA -0.995 57.156 58.100 0.084 0.000 1.190 96 Y CB 0.465 38.931 38.460 0.010 0.000 1.136 96 Y HN 0.499 nan 8.280 nan 0.000 0.517 97 L N 7.827 129.024 121.223 -0.043 0.000 2.363 97 L HA 0.114 4.465 4.340 0.018 0.000 0.286 97 L C -0.518 176.408 176.870 0.094 0.000 1.106 97 L CA -0.262 54.637 54.840 0.098 0.000 0.859 97 L CB -0.138 42.002 42.059 0.134 0.000 1.223 97 L HN 0.579 nan 8.230 nan 0.000 0.446 98 F N 3.694 123.732 119.950 0.146 0.000 2.515 98 F HA 0.156 4.694 4.527 0.017 0.000 0.353 98 F C 1.379 177.400 175.800 0.368 0.000 1.213 98 F CA -0.849 57.333 58.000 0.302 0.000 1.194 98 F CB 0.465 39.751 39.000 0.476 0.000 1.488 98 F HN 0.498 nan 8.300 nan 0.000 0.619 99 T N 1.288 115.987 114.554 0.242 0.000 3.022 99 T HA 0.583 4.944 4.350 0.018 0.000 0.250 99 T C 0.447 175.292 174.700 0.241 0.000 1.060 99 T CA 0.365 62.635 62.100 0.283 0.000 1.013 99 T CB 0.015 69.060 68.868 0.296 0.000 0.982 99 T HN 0.496 nan 8.240 nan 0.000 0.508 100 A N 1.196 124.022 122.820 0.010 0.000 2.381 100 A HA 0.677 5.008 4.320 0.018 0.000 0.299 100 A C 0.918 178.343 177.584 -0.265 0.000 1.049 100 A CA -0.748 51.272 52.037 -0.028 0.000 0.715 100 A CB 0.714 19.782 19.000 0.113 0.000 1.222 100 A HN 0.099 nan 8.150 nan 0.000 0.428 101 I N 1.827 122.137 120.570 -0.434 0.000 2.185 101 I HA -0.274 3.907 4.170 0.018 0.000 0.246 101 I C 2.612 178.829 176.117 0.167 0.000 1.088 101 I CA 2.174 63.316 61.300 -0.263 0.000 1.347 101 I CB -0.694 37.080 38.000 -0.377 0.000 1.041 101 I HN 0.964 nan 8.210 nan 0.000 0.415 102 R N 1.370 121.953 120.500 0.139 0.000 2.339 102 R HA -0.010 4.341 4.340 0.018 0.000 0.199 102 R C 0.581 177.004 176.300 0.205 0.000 1.018 102 R CA 0.560 56.755 56.100 0.159 0.000 1.036 102 R CB -0.367 30.000 30.300 0.112 0.000 0.899 102 R HN 0.312 nan 8.270 nan 0.000 0.473 103 L N 2.522 123.944 121.223 0.332 0.000 3.030 103 L HA 0.444 4.795 4.340 0.018 0.000 0.252 103 L C -2.237 174.971 176.870 0.563 0.000 1.316 103 L CA -2.191 52.873 54.840 0.372 0.000 0.975 103 L CB 0.788 43.045 42.059 0.331 0.000 1.357 103 L HN -0.004 nan 8.230 nan 0.000 0.534 104 P HA -0.052 nan 4.420 nan 0.000 0.272 104 P C -0.236 177.021 177.300 -0.071 0.000 1.230 104 P CA -0.285 62.724 63.100 -0.152 0.000 0.788 104 P CB 0.852 32.038 31.700 -0.857 0.000 0.949 105 F N 2.214 121.958 119.950 -0.343 0.000 2.563 105 F HA 0.252 4.790 4.527 0.018 0.000 0.363 105 F C 0.036 175.709 175.800 -0.212 0.000 1.123 105 F CA 1.053 58.718 58.000 -0.559 0.000 1.307 105 F CB 0.244 38.687 39.000 -0.927 0.000 1.115 105 F HN 0.447 nan 8.300 nan 0.000 0.592 106 S N 4.693 119.557 115.700 -1.393 0.000 2.547 106 S HA 0.371 4.852 4.470 0.018 0.000 0.270 106 S C -1.564 172.451 174.600 -0.975 0.000 1.150 106 S CA -1.330 56.302 58.200 -0.947 0.000 0.850 106 S CB 1.625 64.582 63.200 -0.405 0.000 1.118 106 S HN 0.643 nan 8.310 nan 0.000 0.461 107 Q N 1.556 121.050 119.800 -0.509 0.000 2.327 107 Q HA 0.334 4.685 4.340 0.018 0.000 0.254 107 Q C 1.122 177.080 176.000 -0.069 0.000 0.952 107 Q CA 0.189 55.879 55.803 -0.189 0.000 0.884 107 Q CB 1.512 30.260 28.738 0.017 0.000 1.224 107 Q HN 0.973 nan 8.270 nan 0.000 0.422 108 S N 1.488 117.218 115.700 0.050 0.000 2.470 108 S HA -0.070 4.411 4.470 0.018 0.000 0.222 108 S C 1.386 176.124 174.600 0.230 0.000 1.024 108 S CA -0.333 57.952 58.200 0.141 0.000 0.931 108 S CB -0.308 63.023 63.200 0.219 0.000 0.791 108 S HN 0.803 nan 8.310 nan 0.000 0.513 109 W N 3.374 124.704 121.300 0.050 0.000 2.290 109 W HA -0.135 4.536 4.660 0.018 0.000 0.318 109 W C -1.707 174.814 176.519 0.004 0.000 1.248 109 W CA 1.837 59.197 57.345 0.025 0.000 1.263 109 W CB -1.381 28.094 29.460 0.025 0.000 1.147 109 W HN 0.322 nan 8.180 nan 0.000 0.494 110 P HA -0.162 nan 4.420 nan 0.000 0.218 110 P C 0.891 178.027 177.300 -0.272 0.000 1.148 110 P CA 2.246 65.182 63.100 -0.273 0.000 0.822 110 P CB -0.358 31.289 31.700 -0.089 0.000 0.784 111 N N -1.192 117.434 118.700 -0.125 0.000 2.207 111 N HA -0.064 4.687 4.740 0.018 0.000 0.182 111 N C 1.494 176.874 175.510 -0.218 0.000 1.020 111 N CA 0.572 53.603 53.050 -0.030 0.000 0.858 111 N CB -0.251 38.395 38.487 0.264 0.000 0.991 111 N HN -0.082 nan 8.380 nan 0.000 0.427 112 V N 3.061 122.783 119.914 -0.321 0.000 2.307 112 V HA -0.248 3.883 4.120 0.018 0.000 0.245 112 V C 2.297 177.888 176.094 -0.839 0.000 1.045 112 V CA 1.582 63.473 62.300 -0.682 0.000 1.024 112 V CB -0.588 31.008 31.823 -0.379 0.000 0.651 112 V HN 0.439 nan 8.190 nan 0.000 0.449 113 K N 0.543 120.310 120.400 -1.055 0.000 2.218 113 K HA -0.220 4.111 4.320 0.018 0.000 0.205 113 K C 1.309 177.582 176.600 -0.544 0.000 1.046 113 K CA 2.033 57.736 56.287 -0.974 0.000 0.933 113 K CB -0.440 31.349 32.500 -1.184 0.000 0.728 113 K HN 0.416 nan 8.250 nan 0.000 0.454 114 N N 0.503 118.915 118.700 -0.481 0.000 2.270 114 N HA 0.050 4.801 4.740 0.018 0.000 0.198 114 N C -0.281 175.016 175.510 -0.355 0.000 1.117 114 N CA 0.121 52.972 53.050 -0.331 0.000 0.845 114 N CB 0.318 38.661 38.487 -0.240 0.000 0.980 114 N HN 0.121 nan 8.380 nan 0.000 0.486 115 R N 0.471 120.629 120.500 -0.570 0.000 2.536 115 R HA 0.292 4.643 4.340 0.018 0.000 0.279 115 R C -1.409 174.558 176.300 -0.554 0.000 1.001 115 R CA -1.971 53.708 56.100 -0.702 0.000 1.027 115 R CB -0.041 29.359 30.300 -1.500 0.000 1.096 115 R HN -0.126 nan 8.270 nan 0.000 0.502 116 P HA -0.128 nan 4.420 nan 0.000 0.218 116 P C 0.622 177.999 177.300 0.127 0.000 1.148 116 P CA 1.223 64.305 63.100 -0.031 0.000 0.822 116 P CB 0.040 31.800 31.700 0.099 0.000 0.784 117 W N -1.983 119.371 121.300 0.090 0.000 3.405 117 W HA 0.564 5.235 4.660 0.018 0.000 0.300 117 W C 1.077 177.581 176.519 -0.025 0.000 1.286 117 W CA 0.170 57.533 57.345 0.030 0.000 1.762 117 W CB -1.516 27.921 29.460 -0.038 0.000 1.087 117 W HN -0.103 nan 8.180 nan 0.000 0.703 118 A N 2.046 124.754 122.820 -0.187 0.000 1.978 118 A HA -0.287 4.044 4.320 0.018 0.000 0.220 118 A C 1.804 179.483 177.584 0.158 0.000 1.170 118 A CA 1.898 53.868 52.037 -0.112 0.000 0.636 118 A CB -1.442 17.421 19.000 -0.229 0.000 0.810 118 A HN 0.515 nan 8.150 nan 0.000 0.448 119 Y N -0.752 119.610 120.300 0.104 0.000 2.483 119 Y HA 0.022 4.584 4.550 0.019 0.000 0.291 119 Y C 1.417 177.377 175.900 0.101 0.000 1.143 119 Y CA 0.941 59.105 58.100 0.106 0.000 1.289 119 Y CB -0.839 37.659 38.460 0.063 0.000 0.983 119 Y HN 0.169 nan 8.280 nan 0.000 0.556 120 L N -1.029 119.904 121.223 -0.483 0.000 2.478 120 L HA 0.040 4.390 4.340 0.018 0.000 0.223 120 L C -0.319 176.220 176.870 -0.551 0.000 1.140 120 L CA 0.331 54.838 54.840 -0.555 0.000 0.842 120 L CB -0.321 41.355 42.059 -0.638 0.000 0.953 120 L HN 0.204 nan 8.230 nan 0.000 0.452 121 Y N -1.322 119.027 120.300 0.081 0.000 2.665 121 Y HA 0.506 5.066 4.550 0.018 0.000 0.336 121 Y C 0.431 176.417 175.900 0.144 0.000 1.085 121 Y CA -1.255 56.929 58.100 0.140 0.000 1.096 121 Y CB 1.666 40.274 38.460 0.247 0.000 1.301 121 Y HN -0.229 nan 8.280 nan 0.000 0.493 122 T N -3.595 111.047 114.554 0.146 0.000 2.906 122 T HA 0.293 4.653 4.350 0.018 0.000 0.295 122 T C 0.475 174.723 174.700 -0.754 0.000 1.075 122 T CA -0.814 61.170 62.100 -0.193 0.000 1.005 122 T CB 2.011 70.807 68.868 -0.120 0.000 1.136 122 T HN 0.816 nan 8.240 nan 0.000 0.498 123 E N 0.408 119.830 120.200 -1.297 0.000 2.077 123 E HA -0.232 4.129 4.350 0.018 0.000 0.193 123 E C 1.718 177.907 176.600 -0.685 0.000 0.989 123 E CA 1.539 56.959 56.400 -1.633 0.000 0.800 123 E CB -0.021 28.963 29.700 -1.193 0.000 0.746 123 E HN 0.854 nan 8.360 nan 0.000 0.452 124 E N 0.269 120.229 120.200 -0.401 0.000 2.118 124 E HA -0.237 4.124 4.350 0.018 0.000 0.195 124 E C 1.801 178.320 176.600 -0.136 0.000 0.992 124 E CA 1.405 57.681 56.400 -0.205 0.000 0.804 124 E CB 0.077 29.698 29.700 -0.132 0.000 0.741 124 E HN 0.362 nan 8.360 nan 0.000 0.458 125 E N -0.102 120.026 120.200 -0.121 0.000 2.072 125 E HA -0.122 4.239 4.350 0.018 0.000 0.190 125 E C 2.104 178.713 176.600 0.015 0.000 0.982 125 E CA 0.921 57.313 56.400 -0.014 0.000 0.803 125 E CB 0.120 29.860 29.700 0.067 0.000 0.755 125 E HN 0.344 nan 8.360 nan 0.000 0.453 126 L N 0.361 121.568 121.223 -0.026 0.000 2.408 126 L HA 0.111 4.462 4.340 0.018 0.000 0.215 126 L C 0.665 177.573 176.870 0.064 0.000 1.081 126 L CA -0.399 54.478 54.840 0.061 0.000 0.840 126 L CB 0.276 42.442 42.059 0.177 0.000 1.002 126 L HN 0.113 nan 8.230 nan 0.000 0.468 127 L N 1.957 123.153 121.223 -0.044 0.000 2.530 127 L HA 0.152 4.503 4.340 0.018 0.000 0.273 127 L C -0.073 176.829 176.870 0.053 0.000 1.141 127 L CA 0.387 55.235 54.840 0.012 0.000 0.905 127 L CB -0.037 41.970 42.059 -0.086 0.000 1.202 127 L HN -0.034 nan 8.230 nan 0.000 0.473 128 I N 6.497 127.146 120.570 0.132 0.000 2.322 128 I HA 0.119 4.300 4.170 0.018 0.000 0.292 128 I C 0.954 177.122 176.117 0.085 0.000 1.060 128 I CA 0.085 61.462 61.300 0.128 0.000 1.309 128 I CB 0.311 38.448 38.000 0.228 0.000 1.415 128 I HN 0.665 nan 8.210 nan 0.000 0.492 129 K N 2.918 123.335 120.400 0.029 0.000 2.354 129 K HA 0.096 4.427 4.320 0.018 0.000 0.194 129 K C 0.949 177.530 176.600 -0.033 0.000 1.045 129 K CA -0.008 56.281 56.287 0.002 0.000 1.026 129 K CB 0.504 32.999 32.500 -0.010 0.000 0.866 129 K HN 0.589 nan 8.250 nan 0.000 0.530 130 S N 2.801 118.475 115.700 -0.044 0.000 2.568 130 S HA 0.077 4.558 4.470 0.018 0.000 0.282 130 S C -2.268 172.260 174.600 -0.121 0.000 1.338 130 S CA -1.329 56.825 58.200 -0.077 0.000 1.045 130 S CB 0.311 63.481 63.200 -0.049 0.000 0.873 130 S HN -0.008 nan 8.310 nan 0.000 0.516 131 P HA 0.247 nan 4.420 nan 0.000 0.269 131 P C -0.817 176.326 177.300 -0.262 0.000 1.209 131 P CA 0.024 63.018 63.100 -0.177 0.000 0.776 131 P CB 0.289 31.896 31.700 -0.156 0.000 0.876 132 I N 1.643 122.022 120.570 -0.318 0.000 2.509 132 I HA 0.376 4.557 4.170 0.018 0.000 0.293 132 I C 0.432 176.288 176.117 -0.436 0.000 1.020 132 I CA -0.868 60.179 61.300 -0.422 0.000 1.088 132 I CB 2.489 40.149 38.000 -0.566 0.000 1.267 132 I HN 0.214 nan 8.210 nan 0.000 0.430 133 K N 5.646 125.776 120.400 -0.450 0.000 2.394 133 K HA 0.538 4.869 4.320 0.018 0.000 0.260 133 K C -1.438 174.980 176.600 -0.305 0.000 0.967 133 K CA -0.515 55.533 56.287 -0.399 0.000 0.855 133 K CB 1.662 33.955 32.500 -0.345 0.000 1.101 133 K HN 0.396 nan 8.250 nan 0.000 0.433 134 V N 6.710 126.341 119.914 -0.472 0.000 2.432 134 V HA 0.233 4.364 4.120 0.018 0.000 0.271 134 V C 0.175 176.257 176.094 -0.020 0.000 1.046 134 V CA -0.384 61.744 62.300 -0.287 0.000 0.945 134 V CB 0.836 32.235 31.823 -0.706 0.000 0.992 134 V HN 0.709 nan 8.190 nan 0.000 0.471 135 I N 4.771 125.436 120.570 0.159 0.000 2.307 135 I HA 0.218 4.399 4.170 0.018 0.000 0.287 135 I C 0.586 176.909 176.117 0.343 0.000 1.054 135 I CA 0.210 61.637 61.300 0.212 0.000 1.218 135 I CB 1.270 39.376 38.000 0.176 0.000 1.398 135 I HN 0.594 nan 8.210 nan 0.000 0.475 136 S N 4.750 120.677 115.700 0.378 0.000 2.499 136 S HA 0.085 4.566 4.470 0.018 0.000 0.275 136 S C 0.918 175.646 174.600 0.214 0.000 1.257 136 S CA -0.301 58.166 58.200 0.444 0.000 1.050 136 S CB 1.209 64.709 63.200 0.500 0.000 0.937 136 S HN 0.728 nan 8.310 nan 0.000 0.490 137 Q N 3.793 123.585 119.800 -0.012 0.000 2.297 137 Q HA 0.094 4.445 4.340 0.018 0.000 0.204 137 Q C 0.873 176.542 176.000 -0.552 0.000 0.962 137 Q CA 0.769 56.450 55.803 -0.202 0.000 0.879 137 Q CB -0.277 28.391 28.738 -0.117 0.000 0.947 137 Q HN 0.830 nan 8.270 nan 0.000 0.462 138 G N 0.465 108.584 108.800 -1.136 0.000 2.395 138 G HA2 0.224 4.195 3.960 0.018 0.000 0.283 138 G HA3 0.224 4.195 3.960 0.018 0.000 0.283 138 G C 0.151 174.939 174.900 -0.186 0.000 1.178 138 G CA -0.606 43.956 45.100 -0.897 0.000 0.837 138 G HN 0.399 nan 8.290 nan 0.000 0.518 139 I N 1.318 121.662 120.570 -0.376 0.000 2.676 139 I HA -0.029 4.152 4.170 0.018 0.000 0.259 139 I C 0.862 176.855 176.117 -0.207 0.000 1.194 139 I CA 0.115 61.039 61.300 -0.626 0.000 1.473 139 I CB 0.158 37.647 38.000 -0.851 0.000 1.096 139 I HN 0.347 nan 8.210 nan 0.000 0.443 140 N N 1.833 120.484 118.700 -0.082 0.000 2.448 140 N HA 0.048 4.799 4.740 0.018 0.000 0.250 140 N C 0.784 176.328 175.510 0.058 0.000 1.136 140 N CA 0.141 53.188 53.050 -0.005 0.000 0.953 140 N CB 0.818 39.321 38.487 0.026 0.000 1.251 140 N HN 0.337 nan 8.380 nan 0.000 0.502 141 L N 1.652 122.897 121.223 0.038 0.000 2.376 141 L HA -0.065 4.286 4.340 0.018 0.000 0.219 141 L C 1.265 178.088 176.870 -0.079 0.000 1.133 141 L CA 0.518 55.373 54.840 0.025 0.000 0.816 141 L CB -0.075 41.999 42.059 0.025 0.000 0.933 141 L HN 0.395 nan 8.230 nan 0.000 0.449 142 D N 0.690 121.065 120.400 -0.043 0.000 2.117 142 D HA -0.122 4.529 4.640 0.018 0.000 0.198 142 D C 2.301 178.592 176.300 -0.015 0.000 0.982 142 D CA 1.239 55.205 54.000 -0.057 0.000 0.828 142 D CB 0.142 40.927 40.800 -0.025 0.000 0.967 142 D HN 0.337 nan 8.370 nan 0.000 0.464 143 I N 1.244 121.849 120.570 0.057 0.000 2.315 143 I HA -0.209 3.972 4.170 0.018 0.000 0.248 143 I C 2.515 178.761 176.117 0.215 0.000 1.117 143 I CA 0.740 62.116 61.300 0.127 0.000 1.404 143 I CB -0.150 37.946 38.000 0.160 0.000 1.071 143 I HN -0.095 nan 8.210 nan 0.000 0.419 144 A N 0.955 123.928 122.820 0.255 0.000 1.902 144 A HA -0.211 4.120 4.320 0.018 0.000 0.217 144 A C 2.298 179.979 177.584 0.162 0.000 1.181 144 A CA 1.578 53.846 52.037 0.386 0.000 0.623 144 A CB -0.387 18.875 19.000 0.437 0.000 0.818 144 A HN 0.315 nan 8.150 nan 0.000 0.443 145 K N -0.339 119.900 120.400 -0.267 0.000 2.103 145 K HA 0.044 4.375 4.320 0.018 0.000 0.204 145 K C 2.233 178.800 176.600 -0.055 0.000 1.052 145 K CA 0.917 56.918 56.287 -0.477 0.000 0.945 145 K CB -0.264 31.827 32.500 -0.680 0.000 0.722 145 K HN 0.427 nan 8.250 nan 0.000 0.443 146 A N 1.503 124.321 122.820 -0.002 0.000 1.972 146 A HA -0.083 4.248 4.320 0.018 0.000 0.219 146 A C 2.319 179.949 177.584 0.076 0.000 1.169 146 A CA 1.720 53.781 52.037 0.039 0.000 0.635 146 A CB -0.536 18.490 19.000 0.043 0.000 0.810 146 A HN 0.315 nan 8.150 nan 0.000 0.446 147 A N -1.222 121.675 122.820 0.128 0.000 2.066 147 A HA -0.042 4.289 4.320 0.018 0.000 0.218 147 A C 1.440 178.957 177.584 -0.112 0.000 1.157 147 A CA 1.425 53.496 52.037 0.057 0.000 0.670 147 A CB -0.561 18.533 19.000 0.157 0.000 0.804 147 A HN 0.635 nan 8.150 nan 0.000 0.453 148 H N -0.851 118.247 119.070 0.048 0.000 2.488 148 H HA 0.228 4.795 4.556 0.018 0.000 0.294 148 H C 1.028 176.406 175.328 0.082 0.000 1.088 148 H CA -0.226 55.866 56.048 0.073 0.000 1.086 148 H CB 0.521 30.384 29.762 0.170 0.000 1.569 148 H HN 0.154 nan 8.280 nan 0.000 0.548 149 K N 0.495 120.966 120.400 0.119 0.000 2.515 149 K HA -0.030 4.301 4.320 0.018 0.000 0.196 149 K C 0.760 177.401 176.600 0.069 0.000 1.038 149 K CA 0.703 57.040 56.287 0.083 0.000 0.967 149 K CB 0.220 32.748 32.500 0.047 0.000 0.780 149 K HN 0.430 nan 8.250 nan 0.000 0.483 150 K N 0.740 121.176 120.400 0.059 0.000 2.358 150 K HA 0.080 4.411 4.320 0.018 0.000 0.200 150 K C 0.207 176.839 176.600 0.053 0.000 1.030 150 K CA -0.052 56.259 56.287 0.039 0.000 1.097 150 K CB 0.875 33.378 32.500 0.006 0.000 0.862 150 K HN -0.088 nan 8.250 nan 0.000 0.534 151 V N -1.371 118.603 119.914 0.101 0.000 2.435 151 V HA 0.279 4.410 4.120 0.018 0.000 0.290 151 V C 0.275 176.444 176.094 0.125 0.000 1.030 151 V CA -0.682 61.698 62.300 0.133 0.000 0.881 151 V CB 1.888 33.851 31.823 0.233 0.000 0.983 151 V HN -0.095 nan 8.190 nan 0.000 0.445 152 D N 3.183 123.645 120.400 0.103 0.000 2.144 152 D HA -0.101 4.550 4.640 0.018 0.000 0.207 152 D C 1.739 178.070 176.300 0.051 0.000 0.970 152 D CA 1.968 56.012 54.000 0.073 0.000 0.853 152 D CB 0.110 40.946 40.800 0.061 0.000 1.007 152 D HN 0.901 nan 8.370 nan 0.000 0.469 153 N N -0.251 118.474 118.700 0.042 0.000 2.515 153 N HA -0.034 4.717 4.740 0.018 0.000 0.191 153 N C -0.309 175.149 175.510 -0.087 0.000 1.182 153 N CA -0.096 52.943 53.050 -0.020 0.000 0.879 153 N CB 0.440 38.908 38.487 -0.031 0.000 0.984 153 N HN -0.063 nan 8.380 nan 0.000 0.453 154 V N 3.144 123.017 119.914 -0.068 0.000 2.341 154 V HA 0.023 4.154 4.120 0.018 0.000 0.248 154 V C 1.671 177.668 176.094 -0.162 0.000 1.107 154 V CA -0.283 61.898 62.300 -0.198 0.000 1.069 154 V CB -0.484 31.226 31.823 -0.189 0.000 1.177 154 V HN 0.376 nan 8.190 nan 0.000 0.492 155 I N 2.215 122.673 120.570 -0.187 0.000 2.233 155 I HA 0.061 4.242 4.170 0.018 0.000 0.243 155 I C 0.895 176.960 176.117 -0.085 0.000 1.093 155 I CA 0.938 62.175 61.300 -0.105 0.000 1.380 155 I CB 0.055 37.990 38.000 -0.109 0.000 1.067 155 I HN 0.642 nan 8.210 nan 0.000 0.413 156 E N 0.506 120.564 120.200 -0.236 0.000 2.369 156 E HA 0.586 4.947 4.350 0.018 0.000 0.270 156 E C -1.642 174.711 176.600 -0.411 0.000 0.909 156 E CA -0.845 55.470 56.400 -0.142 0.000 0.775 156 E CB 1.946 31.603 29.700 -0.072 0.000 1.270 156 E HN 0.114 nan 8.360 nan 0.000 0.445 157 F N 0.082 120.015 119.950 -0.029 0.000 2.556 157 F HA 0.470 5.009 4.527 0.019 0.000 0.314 157 F C -0.302 175.525 175.800 0.045 0.000 1.106 157 F CA -0.712 57.287 58.000 -0.002 0.000 0.911 157 F CB 2.496 41.498 39.000 0.002 0.000 1.190 157 F HN 0.617 nan 8.300 nan 0.000 0.448 158 E N 2.065 122.402 120.200 0.229 0.000 2.321 158 E HA 0.268 4.629 4.350 0.018 0.000 0.281 158 E C -2.054 174.695 176.600 0.247 0.000 0.910 158 E CA -0.834 55.687 56.400 0.201 0.000 0.770 158 E CB 1.879 31.643 29.700 0.107 0.000 1.225 158 E HN 0.581 nan 8.360 nan 0.000 0.417 159 Y N 5.156 125.548 120.300 0.153 0.000 2.309 159 Y HA 0.566 5.129 4.550 0.020 0.000 0.327 159 Y C -1.725 174.308 175.900 0.221 0.000 1.172 159 Y CA -0.438 57.751 58.100 0.148 0.000 1.280 159 Y CB 0.750 39.259 38.460 0.081 0.000 1.234 159 Y HN 0.493 nan 8.280 nan 0.000 0.512 160 F N 8.409 127.850 119.950 -0.849 0.000 2.622 160 F HA 0.439 4.977 4.527 0.018 0.000 0.318 160 F C -2.820 172.647 175.800 -0.555 0.000 1.135 160 F CA -2.586 54.949 58.000 -0.776 0.000 1.015 160 F CB 2.080 40.907 39.000 -0.289 0.000 1.275 160 F HN 0.407 nan 8.300 nan 0.000 0.457 161 P HA 0.186 nan 4.420 nan 0.000 0.249 161 P C 1.061 178.230 177.300 -0.218 0.000 1.737 161 P CA 0.366 63.207 63.100 -0.431 0.000 1.128 161 P CB -0.055 31.549 31.700 -0.159 0.000 1.942 162 I N 2.034 122.651 120.570 0.078 0.000 2.208 162 I HA -0.242 3.939 4.170 0.018 0.000 0.245 162 I C 2.378 178.739 176.117 0.407 0.000 1.097 162 I CA 1.435 63.001 61.300 0.444 0.000 1.363 162 I CB -0.565 37.705 38.000 0.449 0.000 1.051 162 I HN 0.246 nan 8.210 nan 0.000 0.413 163 E N 1.772 122.082 120.200 0.183 0.000 2.510 163 E HA -0.256 4.104 4.350 0.018 0.000 0.202 163 E C 1.417 177.813 176.600 -0.340 0.000 1.072 163 E CA 1.117 57.452 56.400 -0.108 0.000 0.883 163 E CB -0.514 29.249 29.700 0.105 0.000 0.818 163 E HN 0.619 nan 8.360 nan 0.000 0.548 164 Q N 0.056 119.680 119.800 -0.293 0.000 2.444 164 Q HA -0.031 4.319 4.340 0.018 0.000 0.206 164 Q C 1.122 176.624 176.000 -0.831 0.000 0.948 164 Q CA 0.447 55.703 55.803 -0.912 0.000 0.946 164 Q CB -0.388 27.655 28.738 -1.159 0.000 1.027 164 Q HN 0.546 nan 8.270 nan 0.000 0.513 165 Y N -0.386 119.768 120.300 -0.244 0.000 2.241 165 Y HA -0.185 4.377 4.550 0.020 0.000 0.286 165 Y C 1.633 177.364 175.900 -0.282 0.000 1.166 165 Y CA 0.828 58.850 58.100 -0.130 0.000 1.203 165 Y CB -0.457 38.087 38.460 0.139 0.000 0.977 165 Y HN -0.129 nan 8.280 nan 0.000 0.529 166 K N 0.971 121.238 120.400 -0.222 0.000 2.062 166 K HA -0.015 4.316 4.320 0.018 0.000 0.205 166 K C 2.107 178.524 176.600 -0.304 0.000 1.051 166 K CA 1.658 57.803 56.287 -0.238 0.000 0.941 166 K CB -0.311 32.021 32.500 -0.280 0.000 0.719 166 K HN 0.630 nan 8.250 nan 0.000 0.440 167 I N -1.738 118.382 120.570 -0.749 0.000 2.676 167 I HA -0.150 4.031 4.170 0.018 0.000 0.259 167 I C 1.402 176.829 176.117 -1.149 0.000 1.194 167 I CA 1.337 61.855 61.300 -1.303 0.000 1.473 167 I CB -0.313 36.754 38.000 -1.556 0.000 1.096 167 I HN 0.105 nan 8.210 nan 0.000 0.443 168 H N 0.887 119.554 119.070 -0.672 0.000 2.539 168 H HA 0.316 4.882 4.556 0.017 0.000 0.269 168 H C 0.917 176.127 175.328 -0.196 0.000 0.980 168 H CA -0.068 55.692 56.048 -0.480 0.000 1.152 168 H CB -0.028 29.354 29.762 -0.633 0.000 1.407 168 H HN 0.288 nan 8.280 nan 0.000 0.564 169 M N 0.932 120.518 119.600 -0.024 0.000 2.250 169 M HA -0.086 4.405 4.480 0.018 0.000 0.337 169 M C 1.432 177.790 176.300 0.097 0.000 1.161 169 M CA 0.379 55.733 55.300 0.090 0.000 1.088 169 M CB -0.003 32.688 32.600 0.152 0.000 1.639 169 M HN 0.251 nan 8.290 nan 0.000 0.447 170 N N 1.298 120.051 118.700 0.088 0.000 2.149 170 N HA -0.194 4.556 4.740 0.018 0.000 0.188 170 N C 0.158 175.716 175.510 0.081 0.000 1.019 170 N CA 1.427 54.520 53.050 0.072 0.000 0.857 170 N CB 0.031 38.551 38.487 0.055 0.000 0.997 170 N HN 0.672 nan 8.380 nan 0.000 0.426 171 D N -0.471 119.984 120.400 0.091 0.000 2.460 171 D HA -0.017 4.634 4.640 0.018 0.000 0.229 171 D C -0.176 176.157 176.300 0.056 0.000 1.170 171 D CA -0.478 53.560 54.000 0.063 0.000 0.827 171 D CB -0.651 40.179 40.800 0.049 0.000 0.973 171 D HN 0.137 nan 8.370 nan 0.000 0.496 172 F N 1.448 121.370 119.950 -0.047 0.000 2.518 172 F HA 0.328 4.864 4.527 0.015 0.000 0.359 172 F C -0.075 175.673 175.800 -0.088 0.000 1.118 172 F CA 0.240 58.190 58.000 -0.084 0.000 1.287 172 F CB 0.640 39.558 39.000 -0.136 0.000 1.132 172 F HN -0.066 nan 8.300 nan 0.000 0.587 173 Q N 5.761 124.853 119.800 -1.180 0.000 2.284 173 Q HA 0.369 4.720 4.340 0.018 0.000 0.269 173 Q C -1.180 174.208 176.000 -1.019 0.000 1.026 173 Q CA -0.903 54.409 55.803 -0.819 0.000 0.831 173 Q CB 2.463 30.967 28.738 -0.390 0.000 1.322 173 Q HN 0.685 nan 8.270 nan 0.000 0.419 174 L N 1.125 121.974 121.223 -0.623 0.000 2.483 174 L HA 0.186 4.537 4.340 0.018 0.000 0.275 174 L C 0.352 177.018 176.870 -0.340 0.000 1.220 174 L CA 0.160 54.733 54.840 -0.444 0.000 0.833 174 L CB 0.623 42.456 42.059 -0.378 0.000 1.102 174 L HN 0.578 nan 8.230 nan 0.000 0.490 175 S N 1.199 116.748 115.700 -0.251 0.000 2.592 175 S HA 0.257 4.738 4.470 0.018 0.000 0.271 175 S C -0.112 174.430 174.600 -0.096 0.000 1.326 175 S CA -0.662 57.449 58.200 -0.149 0.000 1.024 175 S CB 0.962 64.114 63.200 -0.080 0.000 0.921 175 S HN 0.385 nan 8.310 nan 0.000 0.527 176 K N 1.462 121.820 120.400 -0.071 0.000 2.168 176 K HA 0.406 4.737 4.320 0.018 0.000 0.239 176 K C -2.717 173.877 176.600 -0.011 0.000 0.999 176 K CA -2.207 54.058 56.287 -0.036 0.000 0.900 176 K CB 0.129 32.600 32.500 -0.048 0.000 1.111 176 K HN 0.258 nan 8.250 nan 0.000 0.452 177 P HA -0.064 nan 4.420 nan 0.000 0.260 177 P C -1.085 176.206 177.300 -0.015 0.000 1.172 177 P CA 0.669 63.770 63.100 0.001 0.000 0.760 177 P CB 0.372 32.072 31.700 0.000 0.000 0.773 178 T N 2.864 117.407 114.554 -0.018 0.000 2.893 178 T HA 0.324 4.685 4.350 0.018 0.000 0.291 178 T C -0.222 174.460 174.700 -0.030 0.000 1.028 178 T CA -0.844 61.239 62.100 -0.029 0.000 0.995 178 T CB 1.201 70.047 68.868 -0.037 0.000 1.051 178 T HN 0.072 nan 8.240 nan 0.000 0.470 179 K N 2.818 123.199 120.400 -0.032 0.000 2.451 179 K HA 0.119 4.450 4.320 0.018 0.000 0.280 179 K C -0.253 176.326 176.600 -0.036 0.000 1.020 179 K CA 0.098 56.366 56.287 -0.031 0.000 1.008 179 K CB 0.321 32.803 32.500 -0.029 0.000 0.917 179 K HN 0.183 nan 8.250 nan 0.000 0.478 180 K N 3.269 123.648 120.400 -0.035 0.000 2.276 180 K HA 0.126 4.457 4.320 0.018 0.000 0.285 180 K C 0.353 176.930 176.600 -0.038 0.000 1.062 180 K CA -0.073 56.191 56.287 -0.040 0.000 0.918 180 K CB 1.057 33.532 32.500 -0.042 0.000 1.055 180 K HN 0.830 nan 8.250 nan 0.000 0.477 181 T N -0.471 114.058 114.554 -0.042 0.000 3.040 181 T HA 0.344 4.705 4.350 0.018 0.000 0.266 181 T C 0.530 175.206 174.700 -0.040 0.000 1.005 181 T CA -0.216 61.861 62.100 -0.038 0.000 0.906 181 T CB 0.058 68.903 68.868 -0.039 0.000 1.082 181 T HN 0.319 nan 8.240 nan 0.000 0.531 182 L N 0.405 121.601 121.223 -0.045 0.000 2.424 182 L HA 0.549 4.900 4.340 0.018 0.000 0.258 182 L C -0.075 176.763 176.870 -0.053 0.000 0.995 182 L CA -1.087 53.725 54.840 -0.046 0.000 0.821 182 L CB 2.268 44.301 42.059 -0.043 0.000 1.383 182 L HN -0.192 nan 8.230 nan 0.000 0.410 183 D N 0.131 120.497 120.400 -0.057 0.000 2.197 183 D HA 0.105 4.756 4.640 0.018 0.000 0.212 183 D C 0.153 176.412 176.300 -0.067 0.000 0.963 183 D CA 1.339 55.299 54.000 -0.067 0.000 0.864 183 D CB 0.774 41.533 40.800 -0.068 0.000 1.009 183 D HN 0.103 nan 8.370 nan 0.000 0.479 184 V N 0.892 120.768 119.914 -0.062 0.000 2.876 184 V HA 0.507 4.638 4.120 0.018 0.000 0.312 184 V C -0.496 175.569 176.094 -0.049 0.000 1.085 184 V CA -0.881 61.382 62.300 -0.062 0.000 0.945 184 V CB 3.189 34.970 31.823 -0.070 0.000 1.017 184 V HN -0.031 nan 8.190 nan 0.000 0.428 185 I N 2.429 122.981 120.570 -0.031 0.000 2.913 185 I HA 0.674 4.855 4.170 0.018 0.000 0.302 185 I C -2.288 173.835 176.117 0.011 0.000 1.246 185 I CA -0.751 60.559 61.300 0.016 0.000 1.010 185 I CB 2.652 40.699 38.000 0.078 0.000 1.259 185 I HN 0.781 nan 8.210 nan 0.000 0.434 186 Y N 4.594 124.743 120.300 -0.251 0.000 2.399 186 Y HA 0.667 5.229 4.550 0.019 0.000 0.327 186 Y C -0.756 174.625 175.900 -0.865 0.000 1.111 186 Y CA -0.642 57.141 58.100 -0.529 0.000 1.047 186 Y CB 2.103 40.115 38.460 -0.746 0.000 1.259 186 Y HN 0.515 nan 8.280 nan 0.000 0.434 187 G N 2.618 110.494 108.800 -1.539 0.000 2.574 187 G HA2 0.622 4.593 3.960 0.018 0.000 0.306 187 G HA3 0.622 4.593 3.960 0.018 0.000 0.306 187 G C -0.538 173.613 174.900 -1.247 0.000 1.334 187 G CA -0.177 43.570 45.100 -2.255 0.000 0.954 187 G HN 1.178 nan 8.290 nan 0.000 0.500 188 G N 0.446 108.899 108.800 -0.577 0.000 2.428 188 G HA2 0.585 4.556 3.960 0.018 0.000 0.305 188 G HA3 0.585 4.556 3.960 0.018 0.000 0.305 188 G C -0.910 174.146 174.900 0.259 0.000 1.260 188 G CA -0.347 44.643 45.100 -0.183 0.000 0.853 188 G HN 0.840 nan 8.290 nan 0.000 0.480 189 S N -0.985 114.865 115.700 0.250 0.000 2.648 189 S HA 0.715 5.196 4.470 0.018 0.000 0.305 189 S C -0.983 173.820 174.600 0.339 0.000 1.094 189 S CA -0.458 57.909 58.200 0.278 0.000 0.983 189 S CB 1.755 65.042 63.200 0.144 0.000 1.101 189 S HN 0.741 nan 8.310 nan 0.000 0.514 190 F N 2.070 122.087 119.950 0.112 0.000 2.389 190 F HA 0.612 5.150 4.527 0.018 0.000 0.337 190 F C 0.285 176.061 175.800 -0.041 0.000 1.112 190 F CA -0.198 57.795 58.000 -0.013 0.000 1.192 190 F CB 0.541 39.385 39.000 -0.260 0.000 1.185 190 F HN 0.442 nan 8.300 nan 0.000 0.552 191 R N 3.972 123.833 120.500 -1.064 0.000 2.515 191 R HA 0.310 4.661 4.340 0.018 0.000 0.278 191 R C -1.028 174.653 176.300 -1.032 0.000 1.107 191 R CA -0.554 55.112 56.100 -0.723 0.000 0.945 191 R CB 1.459 31.560 30.300 -0.332 0.000 1.219 191 R HN 0.924 nan 8.270 nan 0.000 0.434 192 S N 2.209 117.524 115.700 -0.642 0.000 2.589 192 S HA 0.684 5.165 4.470 0.018 0.000 0.265 192 S C 0.814 175.314 174.600 -0.166 0.000 1.342 192 S CA 0.473 58.490 58.200 -0.304 0.000 1.005 192 S CB 1.259 64.488 63.200 0.049 0.000 0.909 192 S HN 1.147 nan 8.310 nan 0.000 0.555 193 G N 1.072 109.858 108.800 -0.023 0.000 2.481 193 G HA2 -0.281 3.690 3.960 0.018 0.000 0.230 193 G HA3 -0.281 3.690 3.960 0.018 0.000 0.230 193 G C 0.481 175.341 174.900 -0.066 0.000 1.210 193 G CA 0.427 45.536 45.100 0.017 0.000 0.936 193 G HN 0.932 nan 8.290 nan 0.000 0.583 194 Q N -0.324 119.440 119.800 -0.061 0.000 2.096 194 Q HA -0.208 4.143 4.340 0.018 0.000 0.204 194 Q C 2.594 178.490 176.000 -0.174 0.000 0.982 194 Q CA 2.502 58.243 55.803 -0.103 0.000 0.850 194 Q CB -0.151 28.571 28.738 -0.027 0.000 0.901 194 Q HN 0.552 nan 8.270 nan 0.000 0.422 195 R N 1.121 121.514 120.500 -0.178 0.000 2.083 195 R HA -0.199 4.152 4.340 0.018 0.000 0.237 195 R C 1.949 178.105 176.300 -0.240 0.000 1.137 195 R CA 2.278 58.252 56.100 -0.209 0.000 0.951 195 R CB -0.564 29.591 30.300 -0.242 0.000 0.851 195 R HN 0.535 nan 8.270 nan 0.000 0.434 196 E N -0.661 119.344 120.200 -0.324 0.000 2.051 196 E HA -0.196 4.165 4.350 0.018 0.000 0.192 196 E C 1.840 178.264 176.600 -0.293 0.000 0.991 196 E CA 1.618 57.856 56.400 -0.270 0.000 0.799 196 E CB -0.375 29.166 29.700 -0.266 0.000 0.748 196 E HN 0.333 nan 8.360 nan 0.000 0.449 197 S N 0.162 115.485 115.700 -0.628 0.000 2.359 197 S HA -0.194 4.286 4.470 0.018 0.000 0.224 197 S C 1.867 176.169 174.600 -0.497 0.000 1.035 197 S CA 1.769 59.346 58.200 -1.040 0.000 1.018 197 S CB -0.181 62.362 63.200 -1.096 0.000 0.876 197 S HN 0.276 nan 8.310 nan 0.000 0.448 198 K N 0.078 120.291 120.400 -0.311 0.000 2.217 198 K HA 0.085 4.416 4.320 0.018 0.000 0.202 198 K C 2.206 178.745 176.600 -0.102 0.000 1.051 198 K CA 1.160 57.332 56.287 -0.191 0.000 0.952 198 K CB -0.187 32.304 32.500 -0.015 0.000 0.736 198 K HN 0.462 nan 8.250 nan 0.000 0.453 199 M N 0.227 119.772 119.600 -0.091 0.000 2.175 199 M HA -0.144 4.347 4.480 0.018 0.000 0.264 199 M C 2.131 178.433 176.300 0.003 0.000 1.063 199 M CA 1.219 56.516 55.300 -0.004 0.000 1.119 199 M CB -0.175 32.569 32.600 0.240 0.000 1.377 199 M HN -0.073 nan 8.290 nan 0.000 0.415 200 V N 0.384 120.179 119.914 -0.198 0.000 2.270 200 V HA -0.247 3.884 4.120 0.018 0.000 0.245 200 V C 2.293 178.318 176.094 -0.116 0.000 1.043 200 V CA 2.238 64.303 62.300 -0.391 0.000 1.014 200 V CB -0.707 30.907 31.823 -0.349 0.000 0.645 200 V HN 0.441 nan 8.190 nan 0.000 0.447 201 E N 0.538 120.604 120.200 -0.223 0.000 2.049 201 E HA -0.240 4.121 4.350 0.018 0.000 0.198 201 E C 1.736 178.140 176.600 -0.326 0.000 1.007 201 E CA 2.178 58.365 56.400 -0.354 0.000 0.809 201 E CB -0.356 28.942 29.700 -0.671 0.000 0.749 201 E HN 0.564 nan 8.360 nan 0.000 0.450 202 F N -0.811 119.113 119.950 -0.045 0.000 2.664 202 F HA 0.239 4.777 4.527 0.019 0.000 0.296 202 F C 1.656 177.420 175.800 -0.059 0.000 1.125 202 F CA 0.414 58.376 58.000 -0.063 0.000 1.444 202 F CB 0.234 39.161 39.000 -0.121 0.000 1.114 202 F HN 0.020 nan 8.300 nan 0.000 0.576 203 L N -2.475 118.840 121.223 0.152 0.000 2.749 203 L HA 0.239 4.590 4.340 0.018 0.000 0.242 203 L C -0.427 176.443 176.870 0.000 0.000 1.103 203 L CA 0.000 54.874 54.840 0.056 0.000 0.906 203 L CB 0.157 42.218 42.059 0.004 0.000 1.228 203 L HN -0.201 nan 8.230 nan 0.000 0.517 204 F N 0.414 120.282 119.950 -0.136 0.000 2.470 204 F HA 0.308 4.846 4.527 0.018 0.000 0.329 204 F C 0.651 176.440 175.800 -0.017 0.000 1.072 204 F CA -1.492 56.435 58.000 -0.122 0.000 0.989 204 F CB 0.692 39.584 39.000 -0.180 0.000 1.193 204 F HN -0.001 nan 8.300 nan 0.000 0.481 205 D N 0.505 121.009 120.400 0.173 0.000 2.686 205 D HA -0.189 4.462 4.640 0.018 0.000 0.235 205 D C 1.225 177.575 176.300 0.083 0.000 1.160 205 D CA 1.269 55.353 54.000 0.140 0.000 0.645 205 D CB -0.996 39.919 40.800 0.191 0.000 1.039 205 D HN 0.764 nan 8.370 nan 0.000 0.423 206 T N -4.452 110.128 114.554 0.045 0.000 3.037 206 T HA 0.358 4.719 4.350 0.018 0.000 0.251 206 T C 1.721 176.433 174.700 0.021 0.000 1.079 206 T CA 1.036 63.156 62.100 0.033 0.000 1.067 206 T CB 0.906 69.786 68.868 0.020 0.000 0.948 206 T HN 0.634 nan 8.240 nan 0.000 0.496 207 G N 1.314 110.122 108.800 0.014 0.000 2.162 207 G HA2 -0.205 3.766 3.960 0.018 0.000 0.260 207 G HA3 -0.205 3.766 3.960 0.018 0.000 0.260 207 G C -0.073 174.825 174.900 -0.003 0.000 0.976 207 G CA 0.457 45.563 45.100 0.011 0.000 0.655 207 G HN 0.638 nan 8.290 nan 0.000 0.533 208 L N -0.377 120.836 121.223 -0.017 0.000 2.365 208 L HA 0.521 4.872 4.340 0.018 0.000 0.267 208 L C 0.549 177.393 176.870 -0.044 0.000 1.033 208 L CA -1.221 53.601 54.840 -0.030 0.000 0.802 208 L CB 1.056 43.094 42.059 -0.035 0.000 1.267 208 L HN 0.079 nan 8.230 nan 0.000 0.457 209 N N 1.923 120.596 118.700 -0.046 0.000 2.555 209 N HA 0.344 5.094 4.740 0.018 0.000 0.244 209 N C -1.134 174.337 175.510 -0.065 0.000 1.114 209 N CA 0.059 53.078 53.050 -0.051 0.000 0.963 209 N CB -0.123 38.339 38.487 -0.041 0.000 1.276 209 N HN 0.377 nan 8.380 nan 0.000 0.510 210 I N 1.155 121.672 120.570 -0.088 0.000 2.474 210 I HA 0.333 4.514 4.170 0.018 0.000 0.294 210 I C 0.184 176.227 176.117 -0.123 0.000 1.005 210 I CA -0.861 60.375 61.300 -0.106 0.000 1.113 210 I CB 1.931 39.850 38.000 -0.135 0.000 1.289 210 I HN 0.374 nan 8.210 nan 0.000 0.436 211 E N 5.067 125.217 120.200 -0.083 0.000 2.222 211 E HA 0.389 4.750 4.350 0.018 0.000 0.267 211 E C -1.837 174.757 176.600 -0.009 0.000 0.884 211 E CA -0.642 55.726 56.400 -0.053 0.000 0.764 211 E CB 2.049 31.756 29.700 0.012 0.000 1.169 211 E HN 0.395 nan 8.360 nan 0.000 0.413 212 F N 6.627 126.409 119.950 -0.280 0.000 2.366 212 F HA 0.351 4.888 4.527 0.018 0.000 0.366 212 F C -1.292 174.463 175.800 -0.076 0.000 1.096 212 F CA -1.416 56.410 58.000 -0.291 0.000 1.060 212 F CB 0.142 38.652 39.000 -0.817 0.000 1.282 212 F HN 0.385 nan 8.300 nan 0.000 0.450 213 F N 2.936 123.038 119.950 0.253 0.000 2.411 213 F HA 0.975 5.513 4.527 0.017 0.000 0.324 213 F C 0.353 176.347 175.800 0.324 0.000 1.086 213 F CA -0.547 57.585 58.000 0.220 0.000 1.028 213 F CB 0.595 39.643 39.000 0.079 0.000 1.284 213 F HN 0.824 nan 8.300 nan 0.000 0.501 214 G N 0.977 110.001 108.800 0.373 0.000 2.373 214 G HA2 -0.154 3.817 3.960 0.018 0.000 0.634 214 G HA3 -0.154 3.817 3.960 0.018 0.000 0.634 214 G C -0.370 174.673 174.900 0.239 0.000 1.267 214 G CA -0.395 44.847 45.100 0.236 0.000 1.008 214 G HN 1.337 nan 8.290 nan 0.000 0.497 215 N N 0.280 119.088 118.700 0.181 0.000 2.461 215 N HA 0.356 5.107 4.740 0.018 0.000 0.188 215 N C 1.016 176.596 175.510 0.117 0.000 1.134 215 N CA 0.506 53.636 53.050 0.133 0.000 0.878 215 N CB 0.345 38.886 38.487 0.091 0.000 0.972 215 N HN 1.130 nan 8.380 nan 0.000 0.456 216 A N 1.334 124.257 122.820 0.172 0.000 2.445 216 A HA 0.304 4.635 4.320 0.018 0.000 0.242 216 A C 0.148 177.721 177.584 -0.018 0.000 1.075 216 A CA -0.076 52.023 52.037 0.103 0.000 0.777 216 A CB 0.430 19.459 19.000 0.049 0.000 1.013 216 A HN 0.286 nan 8.150 nan 0.000 0.493 217 R N 0.338 120.687 120.500 -0.250 0.000 2.771 217 R HA 0.228 4.579 4.340 0.018 0.000 0.274 217 R C 0.647 176.478 176.300 -0.782 0.000 0.987 217 R CA -0.589 55.138 56.100 -0.622 0.000 0.908 217 R CB 1.330 31.443 30.300 -0.312 0.000 1.213 217 R HN 1.022 nan 8.270 nan 0.000 0.468 218 E N 1.880 121.389 120.200 -1.151 0.000 2.160 218 E HA -0.243 4.118 4.350 0.018 0.000 0.195 218 E C 1.070 177.665 176.600 -0.008 0.000 0.991 218 E CA 1.948 58.017 56.400 -0.551 0.000 0.810 218 E CB 0.248 29.733 29.700 -0.359 0.000 0.742 218 E HN 0.501 nan 8.360 nan 0.000 0.466 219 K N -0.028 120.311 120.400 -0.102 0.000 2.283 219 K HA -0.160 4.171 4.320 0.018 0.000 0.202 219 K C 1.874 178.412 176.600 -0.105 0.000 1.048 219 K CA 1.361 57.627 56.287 -0.035 0.000 0.948 219 K CB -0.032 32.421 32.500 -0.078 0.000 0.742 219 K HN 0.166 nan 8.250 nan 0.000 0.458 220 Q N 0.069 119.697 119.800 -0.287 0.000 2.369 220 Q HA 0.008 4.359 4.340 0.018 0.000 0.206 220 Q C -0.337 175.177 176.000 -0.809 0.000 0.963 220 Q CA 0.538 55.885 55.803 -0.759 0.000 0.894 220 Q CB 0.055 28.019 28.738 -1.291 0.000 0.965 220 Q HN 0.308 nan 8.270 nan 0.000 0.475 221 F N 1.611 121.469 119.950 -0.153 0.000 2.425 221 F HA 0.185 4.723 4.527 0.018 0.000 0.354 221 F C 0.848 176.857 175.800 0.348 0.000 1.162 221 F CA -0.241 57.846 58.000 0.145 0.000 1.250 221 F CB 0.340 39.373 39.000 0.055 0.000 1.579 221 F HN -0.062 nan 8.300 nan 0.000 0.589 222 K N -0.021 120.545 120.400 0.277 0.000 2.483 222 K HA 0.100 4.431 4.320 0.018 0.000 0.206 222 K C -0.004 176.671 176.600 0.126 0.000 1.086 222 K CA -0.362 56.039 56.287 0.189 0.000 1.052 222 K CB 0.152 32.696 32.500 0.074 0.000 0.904 222 K HN 0.398 nan 8.250 nan 0.000 0.557 223 N N 2.970 121.778 118.700 0.180 0.000 2.416 223 N HA 0.039 4.790 4.740 0.018 0.000 0.271 223 N C -1.871 173.639 175.510 -0.001 0.000 1.245 223 N CA -1.363 51.736 53.050 0.082 0.000 0.940 223 N CB 0.859 39.430 38.487 0.141 0.000 1.175 223 N HN -0.122 nan 8.380 nan 0.000 0.483 224 P HA -0.171 nan 4.420 nan 0.000 0.223 224 P C 0.706 177.916 177.300 -0.151 0.000 1.144 224 P CA 1.014 64.062 63.100 -0.087 0.000 0.783 224 P CB 0.185 31.837 31.700 -0.080 0.000 0.771 225 K N -1.129 119.080 120.400 -0.319 0.000 2.365 225 K HA -0.079 4.252 4.320 0.018 0.000 0.199 225 K C -0.235 176.040 176.600 -0.542 0.000 1.045 225 K CA 0.835 56.804 56.287 -0.529 0.000 0.962 225 K CB 0.092 32.079 32.500 -0.855 0.000 0.759 225 K HN 0.139 nan 8.250 nan 0.000 0.469 226 Y N 1.109 121.443 120.300 0.057 0.000 2.584 226 Y HA 0.318 4.879 4.550 0.018 0.000 0.358 226 Y C -2.489 173.491 175.900 0.134 0.000 1.028 226 Y CA -3.615 54.529 58.100 0.074 0.000 1.148 226 Y CB 0.411 38.917 38.460 0.077 0.000 1.126 226 Y HN 0.008 nan 8.280 nan 0.000 0.658 227 P HA 0.154 nan 4.420 nan 0.000 0.274 227 P C -0.340 177.082 177.300 0.204 0.000 1.231 227 P CA 0.178 63.322 63.100 0.073 0.000 0.790 227 P CB 1.504 33.199 31.700 -0.008 0.000 0.951 228 W N -0.196 121.143 121.300 0.065 0.000 3.066 228 W HA 0.367 5.039 4.660 0.019 0.000 0.330 228 W C -1.030 175.569 176.519 0.133 0.000 1.253 228 W CA -0.778 56.637 57.345 0.116 0.000 1.187 228 W CB 0.680 30.245 29.460 0.176 0.000 1.434 228 W HN 0.158 nan 8.180 nan 0.000 0.572 229 T N 0.604 115.421 114.554 0.439 0.000 3.138 229 T HA 0.125 4.486 4.350 0.018 0.000 0.245 229 T C 0.040 175.015 174.700 0.459 0.000 0.982 229 T CA 0.545 62.795 62.100 0.250 0.000 1.134 229 T CB 0.439 69.392 68.868 0.142 0.000 1.032 229 T HN 0.173 nan 8.240 nan 0.000 0.442 230 K N 1.683 122.354 120.400 0.451 0.000 2.307 230 K HA 0.764 5.095 4.320 0.018 0.000 0.263 230 K C -0.934 175.757 176.600 0.151 0.000 0.973 230 K CA -0.495 55.972 56.287 0.299 0.000 0.846 230 K CB 2.177 34.760 32.500 0.138 0.000 1.100 230 K HN 0.248 nan 8.250 nan 0.000 0.438 231 A N 4.097 126.888 122.820 -0.047 0.000 2.282 231 A HA 0.627 4.958 4.320 0.018 0.000 0.319 231 A C -2.148 175.092 177.584 -0.572 0.000 1.121 231 A CA -1.456 50.134 52.037 -0.745 0.000 0.836 231 A CB 0.102 18.656 19.000 -0.743 0.000 1.146 231 A HN 0.510 nan 8.150 nan 0.000 0.494 232 P HA 0.291 nan 4.420 nan 0.000 0.277 232 P C -0.654 176.404 177.300 -0.404 0.000 1.276 232 P CA -0.249 62.529 63.100 -0.536 0.000 0.788 232 P CB 0.421 31.761 31.700 -0.600 0.000 1.114 233 V N 0.690 120.443 119.914 -0.268 0.000 2.461 233 V HA 0.158 4.289 4.120 0.018 0.000 0.275 233 V C 0.190 176.179 176.094 -0.174 0.000 1.047 233 V CA -0.036 62.196 62.300 -0.114 0.000 0.955 233 V CB -0.607 31.191 31.823 -0.043 0.000 0.988 233 V HN 0.279 nan 8.190 nan 0.000 0.471 234 F N 3.065 123.008 119.950 -0.012 0.000 2.410 234 F HA 0.417 4.955 4.527 0.018 0.000 0.349 234 F C 1.338 177.177 175.800 0.065 0.000 1.117 234 F CA -0.448 57.570 58.000 0.031 0.000 1.104 234 F CB 1.752 40.722 39.000 -0.050 0.000 1.122 234 F HN 0.603 nan 8.300 nan 0.000 0.483 235 T N -0.676 114.024 114.554 0.243 0.000 3.040 235 T HA 0.567 4.928 4.350 0.018 0.000 0.266 235 T C 0.574 175.382 174.700 0.180 0.000 1.005 235 T CA 0.023 62.231 62.100 0.180 0.000 0.906 235 T CB -0.114 68.833 68.868 0.132 0.000 1.082 235 T HN 1.110 nan 8.240 nan 0.000 0.531 236 G N 1.413 110.350 108.800 0.229 0.000 2.629 236 G HA2 -0.010 3.961 3.960 0.018 0.000 0.686 236 G HA3 -0.010 3.961 3.960 0.018 0.000 0.686 236 G C -0.932 174.105 174.900 0.228 0.000 1.232 236 G CA -0.862 44.352 45.100 0.190 0.000 0.803 236 G HN 0.520 nan 8.290 nan 0.000 0.638 237 K N 0.292 120.804 120.400 0.188 0.000 2.298 237 K HA 0.602 4.933 4.320 0.018 0.000 0.280 237 K C 1.012 177.716 176.600 0.172 0.000 1.032 237 K CA -0.373 56.034 56.287 0.200 0.000 0.958 237 K CB 0.268 32.856 32.500 0.146 0.000 0.978 237 K HN 0.821 nan 8.250 nan 0.000 0.472 238 I N 0.868 121.560 120.570 0.204 0.000 2.957 238 I HA 0.569 4.750 4.170 0.018 0.000 0.310 238 I C -2.519 173.683 176.117 0.141 0.000 1.063 238 I CA -3.228 58.152 61.300 0.133 0.000 1.033 238 I CB 1.701 39.743 38.000 0.071 0.000 1.230 238 I HN 0.449 nan 8.210 nan 0.000 0.447 239 P HA 0.073 nan 4.420 nan 0.000 0.266 239 P C 0.519 177.909 177.300 0.150 0.000 1.195 239 P CA -0.161 63.026 63.100 0.144 0.000 0.768 239 P CB 0.511 32.285 31.700 0.122 0.000 0.838 240 M N 2.995 122.722 119.600 0.212 0.000 2.374 240 M HA -0.141 4.350 4.480 0.018 0.000 0.264 240 M C 0.984 177.378 176.300 0.157 0.000 1.067 240 M CA 1.579 57.014 55.300 0.224 0.000 1.103 240 M CB -0.270 32.533 32.600 0.338 0.000 1.402 240 M HN 0.313 nan 8.290 nan 0.000 0.444 241 N N 0.199 118.900 118.700 0.001 0.000 2.449 241 N HA -0.059 4.692 4.740 0.018 0.000 0.191 241 N C 0.586 176.046 175.510 -0.083 0.000 1.161 241 N CA 0.416 53.389 53.050 -0.129 0.000 0.863 241 N CB -0.330 37.791 38.487 -0.610 0.000 0.980 241 N HN 0.492 nan 8.380 nan 0.000 0.458 242 M N -0.634 118.948 119.600 -0.030 0.000 2.414 242 M HA 0.199 4.690 4.480 0.018 0.000 0.357 242 M C 0.780 177.052 176.300 -0.047 0.000 1.059 242 M CA -0.155 55.114 55.300 -0.052 0.000 0.959 242 M CB 1.146 33.713 32.600 -0.055 0.000 1.522 242 M HN -0.157 nan 8.290 nan 0.000 0.551 243 V N -0.043 119.883 119.914 0.019 0.000 2.295 243 V HA -0.207 3.924 4.120 0.018 0.000 0.246 243 V C 2.266 178.372 176.094 0.020 0.000 1.049 243 V CA 2.276 64.623 62.300 0.079 0.000 1.024 243 V CB -0.495 31.414 31.823 0.143 0.000 0.648 243 V HN 0.461 nan 8.190 nan 0.000 0.447 244 S N -0.767 114.926 115.700 -0.011 0.000 2.382 244 S HA -0.244 4.237 4.470 0.018 0.000 0.228 244 S C 2.012 176.573 174.600 -0.065 0.000 1.027 244 S CA 1.722 59.904 58.200 -0.030 0.000 0.991 244 S CB -0.281 62.891 63.200 -0.047 0.000 0.823 244 S HN 0.754 nan 8.310 nan 0.000 0.469 245 E N 1.065 121.210 120.200 -0.092 0.000 2.077 245 E HA -0.230 4.131 4.350 0.018 0.000 0.193 245 E C 1.978 178.495 176.600 -0.137 0.000 0.989 245 E CA 1.204 57.539 56.400 -0.108 0.000 0.800 245 E CB -0.045 29.590 29.700 -0.109 0.000 0.746 245 E HN 0.192 nan 8.360 nan 0.000 0.452 246 K N 1.036 121.317 120.400 -0.198 0.000 2.057 246 K HA -0.109 4.222 4.320 0.018 0.000 0.206 246 K C 1.766 178.208 176.600 -0.263 0.000 1.050 246 K CA 1.699 57.777 56.287 -0.347 0.000 0.935 246 K CB -0.186 31.884 32.500 -0.716 0.000 0.715 246 K HN 0.100 nan 8.250 nan 0.000 0.439 247 N N 0.243 118.868 118.700 -0.124 0.000 2.205 247 N HA -0.103 4.648 4.740 0.018 0.000 0.186 247 N C 1.475 176.961 175.510 -0.042 0.000 1.015 247 N CA 1.369 54.409 53.050 -0.017 0.000 0.862 247 N CB -0.385 38.118 38.487 0.026 0.000 0.986 247 N HN 0.138 nan 8.380 nan 0.000 0.429 248 S N 1.062 116.728 115.700 -0.057 0.000 2.500 248 S HA -0.061 4.420 4.470 0.018 0.000 0.239 248 S C 1.522 176.089 174.600 -0.055 0.000 0.989 248 S CA 0.635 58.808 58.200 -0.046 0.000 0.951 248 S CB -0.046 63.125 63.200 -0.049 0.000 0.759 248 S HN 0.367 nan 8.310 nan 0.000 0.523 249 Q N 0.477 120.232 119.800 -0.075 0.000 2.435 249 Q HA 0.271 4.622 4.340 0.018 0.000 0.207 249 Q C 0.703 176.669 176.000 -0.057 0.000 0.956 249 Q CA 0.290 56.050 55.803 -0.072 0.000 0.917 249 Q CB -0.246 28.436 28.738 -0.095 0.000 0.997 249 Q HN 0.550 nan 8.270 nan 0.000 0.497 250 A N 0.038 122.828 122.820 -0.050 0.000 2.330 250 A HA 0.508 4.839 4.320 0.018 0.000 0.329 250 A C 0.922 178.477 177.584 -0.049 0.000 1.135 250 A CA -0.624 51.385 52.037 -0.046 0.000 0.817 250 A CB 0.789 19.766 19.000 -0.038 0.000 1.269 250 A HN 0.088 nan 8.150 nan 0.000 0.469 251 I N 0.242 120.777 120.570 -0.058 0.000 2.315 251 I HA -0.024 4.157 4.170 0.018 0.000 0.248 251 I C 1.231 177.305 176.117 -0.071 0.000 1.117 251 I CA 1.749 63.009 61.300 -0.068 0.000 1.404 251 I CB -0.046 37.904 38.000 -0.083 0.000 1.071 251 I HN 0.676 nan 8.210 nan 0.000 0.419 252 A N 0.114 122.892 122.820 -0.070 0.000 2.539 252 A HA 0.843 5.174 4.320 0.018 0.000 0.296 252 A C -1.179 176.366 177.584 -0.065 0.000 1.073 252 A CA -0.343 51.649 52.037 -0.075 0.000 0.700 252 A CB 1.374 20.316 19.000 -0.097 0.000 1.296 252 A HN 0.092 nan 8.150 nan 0.000 0.405 253 A N 1.312 124.091 122.820 -0.067 0.000 2.371 253 A HA 0.744 5.075 4.320 0.018 0.000 0.311 253 A C -0.824 176.704 177.584 -0.093 0.000 1.068 253 A CA -0.458 51.542 52.037 -0.061 0.000 0.744 253 A CB 0.772 19.744 19.000 -0.047 0.000 1.239 253 A HN 0.871 nan 8.150 nan 0.000 0.435 254 L N 2.398 123.578 121.223 -0.073 0.000 2.343 254 L HA 0.549 4.900 4.340 0.018 0.000 0.275 254 L C -0.627 176.191 176.870 -0.086 0.000 1.056 254 L CA -0.817 53.949 54.840 -0.124 0.000 0.804 254 L CB 1.132 43.075 42.059 -0.194 0.000 1.203 254 L HN 0.455 nan 8.230 nan 0.000 0.440 255 I N 3.707 124.150 120.570 -0.212 0.000 2.382 255 I HA 0.433 4.614 4.170 0.018 0.000 0.286 255 I C -0.100 175.814 176.117 -0.338 0.000 1.002 255 I CA -0.283 60.853 61.300 -0.274 0.000 1.135 255 I CB 1.533 39.346 38.000 -0.312 0.000 1.288 255 I HN 0.463 nan 8.210 nan 0.000 0.448 256 I N 4.850 125.229 120.570 -0.318 0.000 2.404 256 I HA 0.456 4.637 4.170 0.018 0.000 0.293 256 I C 0.998 176.906 176.117 -0.348 0.000 0.992 256 I CA -0.521 60.604 61.300 -0.291 0.000 1.149 256 I CB 2.093 39.924 38.000 -0.283 0.000 1.315 256 I HN 0.609 nan 8.210 nan 0.000 0.446 257 G N 3.220 111.925 108.800 -0.160 0.000 2.653 257 G HA2 0.346 4.317 3.960 0.018 0.000 0.265 257 G HA3 0.346 4.317 3.960 0.018 0.000 0.265 257 G C -1.169 173.710 174.900 -0.035 0.000 1.237 257 G CA 0.239 45.328 45.100 -0.019 0.000 0.946 257 G HN 0.655 nan 8.290 nan 0.000 0.522 258 D N -2.150 118.298 120.400 0.079 0.000 2.685 258 D HA 0.285 4.936 4.640 0.018 0.000 0.236 258 D C -0.638 175.773 176.300 0.184 0.000 1.233 258 D CA -0.762 53.266 54.000 0.045 0.000 0.760 258 D CB 1.392 42.119 40.800 -0.122 0.000 1.410 258 D HN 0.342 nan 8.370 nan 0.000 0.439 259 K N 1.702 122.182 120.400 0.133 0.000 2.530 259 K HA 0.117 4.448 4.320 0.018 0.000 0.280 259 K C 0.425 177.124 176.600 0.165 0.000 1.004 259 K CA 1.437 57.803 56.287 0.131 0.000 1.071 259 K CB -0.452 32.101 32.500 0.087 0.000 0.876 259 K HN 0.623 nan 8.250 nan 0.000 0.487 260 N N 1.482 120.248 118.700 0.111 0.000 2.955 260 N HA -0.304 4.447 4.740 0.018 0.000 0.230 260 N C 0.003 175.495 175.510 -0.030 0.000 0.891 260 N CA 1.402 54.474 53.050 0.037 0.000 1.002 260 N CB -1.073 37.400 38.487 -0.024 0.000 1.063 260 N HN 0.596 nan 8.380 nan 0.000 0.601 261 Y N 0.609 120.936 120.300 0.045 0.000 2.441 261 Y HA 0.206 4.766 4.550 0.017 0.000 0.288 261 Y C 0.969 177.003 175.900 0.224 0.000 1.118 261 Y CA 0.031 58.197 58.100 0.110 0.000 1.215 261 Y CB 0.138 38.653 38.460 0.091 0.000 1.118 261 Y HN 0.059 nan 8.280 nan 0.000 0.547 262 N N 2.240 121.146 118.700 0.342 0.000 2.357 262 N HA -0.097 4.654 4.740 0.018 0.000 0.257 262 N C -0.294 175.212 175.510 -0.008 0.000 1.250 262 N CA 0.985 54.130 53.050 0.158 0.000 0.862 262 N CB -0.000 38.593 38.487 0.177 0.000 1.066 262 N HN 0.260 nan 8.380 nan 0.000 0.468 263 D N -0.214 120.072 120.400 -0.190 0.000 2.811 263 D HA -0.217 4.434 4.640 0.018 0.000 0.231 263 D C 0.559 176.806 176.300 -0.088 0.000 1.157 263 D CA 1.003 54.911 54.000 -0.154 0.000 0.716 263 D CB -0.762 39.990 40.800 -0.081 0.000 1.077 263 D HN 0.713 nan 8.370 nan 0.000 0.428 264 N N -1.429 117.247 118.700 -0.039 0.000 2.690 264 N HA 0.051 4.802 4.740 0.018 0.000 0.262 264 N C -0.543 175.023 175.510 0.093 0.000 0.936 264 N CA 0.235 53.312 53.050 0.045 0.000 0.990 264 N CB 0.257 38.846 38.487 0.169 0.000 1.677 264 N HN -0.015 nan 8.380 nan 0.000 0.826 265 F N 1.531 121.491 119.950 0.017 0.000 2.425 265 F HA 0.541 5.079 4.527 0.018 0.000 0.331 265 F C 0.202 176.117 175.800 0.192 0.000 1.085 265 F CA -0.723 57.367 58.000 0.150 0.000 1.028 265 F CB 1.136 40.309 39.000 0.289 0.000 1.177 265 F HN -0.056 nan 8.300 nan 0.000 0.487 266 I N 2.303 123.091 120.570 0.363 0.000 2.404 266 I HA 0.259 4.440 4.170 0.018 0.000 0.293 266 I C 0.152 176.482 176.117 0.355 0.000 0.992 266 I CA -0.471 61.001 61.300 0.287 0.000 1.149 266 I CB 1.469 39.554 38.000 0.141 0.000 1.315 266 I HN 0.584 nan 8.210 nan 0.000 0.446 267 T N 2.871 117.597 114.554 0.287 0.000 2.943 267 T HA 0.340 4.700 4.350 0.018 0.000 0.284 267 T C 1.072 175.782 174.700 0.016 0.000 1.015 267 T CA -0.716 61.489 62.100 0.175 0.000 1.042 267 T CB 1.797 70.693 68.868 0.046 0.000 1.055 267 T HN 0.367 nan 8.240 nan 0.000 0.500 268 L N 0.930 122.171 121.223 0.030 0.000 2.081 268 L HA -0.061 4.290 4.340 0.018 0.000 0.212 268 L C 2.824 179.656 176.870 -0.064 0.000 1.080 268 L CA 1.917 56.749 54.840 -0.013 0.000 0.754 268 L CB -0.929 41.099 42.059 -0.050 0.000 0.893 268 L HN 0.889 nan 8.230 nan 0.000 0.433 269 R N -0.996 119.427 120.500 -0.128 0.000 2.119 269 R HA -0.192 4.159 4.340 0.018 0.000 0.246 269 R C 2.053 178.225 176.300 -0.213 0.000 1.146 269 R CA 2.186 58.172 56.100 -0.191 0.000 0.962 269 R CB -0.482 29.656 30.300 -0.270 0.000 0.863 269 R HN 0.376 nan 8.270 nan 0.000 0.442 270 V N -0.188 119.546 119.914 -0.300 0.000 2.282 270 V HA -0.285 3.846 4.120 0.018 0.000 0.249 270 V C 1.863 177.694 176.094 -0.439 0.000 1.057 270 V CA 2.295 64.326 62.300 -0.449 0.000 1.032 270 V CB -0.623 30.797 31.823 -0.671 0.000 0.645 270 V HN 0.510 nan 8.190 nan 0.000 0.447 271 W N -0.055 121.169 121.300 -0.127 0.000 2.476 271 W HA -0.008 4.665 4.660 0.022 0.000 0.281 271 W C 2.453 178.913 176.519 -0.097 0.000 1.230 271 W CA 0.567 57.822 57.345 -0.150 0.000 1.287 271 W CB -0.223 29.090 29.460 -0.246 0.000 1.108 271 W HN 0.223 nan 8.180 nan 0.000 0.567 272 E N -0.153 120.096 120.200 0.081 0.000 2.150 272 E HA -0.132 4.229 4.350 0.018 0.000 0.193 272 E C 1.900 178.513 176.600 0.021 0.000 0.985 272 E CA 1.648 58.073 56.400 0.042 0.000 0.814 272 E CB -0.286 29.411 29.700 -0.006 0.000 0.752 272 E HN 0.194 nan 8.360 nan 0.000 0.466 273 T N 1.051 115.589 114.554 -0.027 0.000 2.852 273 T HA -0.060 4.301 4.350 0.018 0.000 0.256 273 T C 1.848 176.555 174.700 0.012 0.000 1.038 273 T CA 0.608 62.688 62.100 -0.034 0.000 1.141 273 T CB -0.085 68.724 68.868 -0.099 0.000 0.869 273 T HN 0.105 nan 8.240 nan 0.000 0.439 274 M N 1.161 120.766 119.600 0.008 0.000 2.149 274 M HA -0.064 4.427 4.480 0.018 0.000 0.261 274 M C 2.252 178.682 176.300 0.217 0.000 1.064 274 M CA 1.533 56.874 55.300 0.068 0.000 1.102 274 M CB -0.203 32.419 32.600 0.037 0.000 1.369 274 M HN 0.306 nan 8.290 nan 0.000 0.408 275 A N -0.276 122.660 122.820 0.193 0.000 2.119 275 A HA 0.033 4.364 4.320 0.018 0.000 0.216 275 A C 1.344 178.980 177.584 0.086 0.000 1.152 275 A CA 0.751 52.893 52.037 0.174 0.000 0.708 275 A CB -0.598 18.570 19.000 0.280 0.000 0.805 275 A HN 0.629 nan 8.150 nan 0.000 0.460 276 S N -0.636 115.132 115.700 0.114 0.000 2.640 276 S HA 0.216 4.697 4.470 0.018 0.000 0.262 276 S C 0.481 175.181 174.600 0.167 0.000 1.232 276 S CA 0.398 58.643 58.200 0.074 0.000 0.988 276 S CB 0.663 63.881 63.200 0.031 0.000 1.034 276 S HN 0.229 nan 8.310 nan 0.000 0.569 277 D N -0.281 120.168 120.400 0.081 0.000 2.339 277 D HA 0.330 4.980 4.640 0.018 0.000 0.217 277 D C 0.325 176.638 176.300 0.022 0.000 1.050 277 D CA 0.138 54.186 54.000 0.079 0.000 0.856 277 D CB -0.131 40.688 40.800 0.031 0.000 0.922 277 D HN 0.764 nan 8.370 nan 0.000 0.518 278 A N 0.120 122.947 122.820 0.012 0.000 2.301 278 A HA 0.522 4.853 4.320 0.018 0.000 0.312 278 A C -0.080 177.490 177.584 -0.023 0.000 1.182 278 A CA -0.620 51.406 52.037 -0.019 0.000 0.826 278 A CB 1.108 20.094 19.000 -0.023 0.000 1.134 278 A HN 0.032 nan 8.150 nan 0.000 0.501 279 V N 3.900 123.788 119.914 -0.044 0.000 2.529 279 V HA 0.032 4.163 4.120 0.018 0.000 0.292 279 V C 0.755 176.837 176.094 -0.019 0.000 1.028 279 V CA 0.258 62.539 62.300 -0.030 0.000 1.074 279 V CB 0.675 32.447 31.823 -0.084 0.000 0.958 279 V HN 0.939 nan 8.190 nan 0.000 0.481 280 M N 6.994 126.620 119.600 0.043 0.000 2.143 280 M HA 0.382 4.873 4.480 0.018 0.000 0.348 280 M C -1.160 175.131 176.300 -0.015 0.000 1.375 280 M CA 0.041 55.333 55.300 -0.014 0.000 1.124 280 M CB 0.107 32.669 32.600 -0.064 0.000 1.669 280 M HN 0.514 nan 8.290 nan 0.000 0.469 281 L N 7.213 128.357 121.223 -0.131 0.000 2.313 281 L HA 0.560 4.911 4.340 0.018 0.000 0.283 281 L C -0.855 175.842 176.870 -0.289 0.000 1.013 281 L CA -0.675 54.043 54.840 -0.202 0.000 0.816 281 L CB 1.749 43.685 42.059 -0.206 0.000 1.236 281 L HN 0.730 nan 8.230 nan 0.000 0.419 282 I N 1.859 122.204 120.570 -0.375 0.000 2.404 282 I HA 0.184 4.365 4.170 0.018 0.000 0.293 282 I C -0.111 175.880 176.117 -0.209 0.000 0.992 282 I CA -0.705 60.389 61.300 -0.343 0.000 1.149 282 I CB 1.851 39.547 38.000 -0.506 0.000 1.315 282 I HN 0.513 nan 8.210 nan 0.000 0.446 283 D N 5.057 125.340 120.400 -0.195 0.000 2.412 283 D HA -0.082 4.569 4.640 0.018 0.000 0.257 283 D C 1.102 177.515 176.300 0.188 0.000 1.217 283 D CA 0.385 54.320 54.000 -0.107 0.000 0.897 283 D CB 0.965 41.723 40.800 -0.069 0.000 1.132 283 D HN 0.573 nan 8.370 nan 0.000 0.493 284 E N 3.258 123.601 120.200 0.240 0.000 2.108 284 E HA -0.298 4.062 4.350 0.018 0.000 0.203 284 E C 1.320 178.071 176.600 0.253 0.000 1.022 284 E CA 1.963 58.548 56.400 0.309 0.000 0.823 284 E CB 0.056 29.900 29.700 0.241 0.000 0.744 284 E HN 0.720 nan 8.360 nan 0.000 0.456 285 E N -1.074 119.260 120.200 0.223 0.000 2.209 285 E HA -0.195 4.166 4.350 0.018 0.000 0.196 285 E C 1.771 178.501 176.600 0.217 0.000 0.993 285 E CA 0.894 57.405 56.400 0.186 0.000 0.819 285 E CB -0.285 29.519 29.700 0.174 0.000 0.745 285 E HN 0.346 nan 8.360 nan 0.000 0.477 286 F N 1.385 121.398 119.950 0.105 0.000 2.293 286 F HA -0.087 4.450 4.527 0.017 0.000 0.300 286 F C 0.548 176.416 175.800 0.113 0.000 1.086 286 F CA 1.141 59.197 58.000 0.093 0.000 1.375 286 F CB 0.482 39.513 39.000 0.052 0.000 1.045 286 F HN -0.199 nan 8.300 nan 0.000 0.516 287 D N -0.567 119.864 120.400 0.053 0.000 2.823 287 D HA 0.090 4.741 4.640 0.018 0.000 0.255 287 D C 0.926 177.276 176.300 0.085 0.000 1.257 287 D CA 0.595 54.582 54.000 -0.022 0.000 0.803 287 D CB -0.053 40.787 40.800 0.068 0.000 1.384 287 D HN 0.133 nan 8.370 nan 0.000 0.541 288 T N -0.833 113.729 114.554 0.013 0.000 2.897 288 T HA -0.153 4.208 4.350 0.018 0.000 0.271 288 T C 1.257 175.861 174.700 -0.161 0.000 1.084 288 T CA 0.900 62.980 62.100 -0.033 0.000 1.123 288 T CB -0.067 68.779 68.868 -0.037 0.000 0.865 288 T HN 0.227 nan 8.240 nan 0.000 0.496 289 K N 0.127 120.447 120.400 -0.133 0.000 2.410 289 K HA 0.185 4.516 4.320 0.018 0.000 0.200 289 K C -0.370 176.143 176.600 -0.146 0.000 1.023 289 K CA -0.249 55.925 56.287 -0.189 0.000 1.149 289 K CB -0.129 32.303 32.500 -0.113 0.000 0.859 289 K HN 0.615 nan 8.250 nan 0.000 0.514 290 H N -0.277 118.630 119.070 -0.272 0.000 2.626 290 H HA -0.187 4.380 4.556 0.018 0.000 0.317 290 H C 1.441 176.741 175.328 -0.048 0.000 1.140 290 H CA -0.069 55.801 56.048 -0.297 0.000 1.134 290 H CB -0.755 28.745 29.762 -0.437 0.000 1.486 290 H HN 0.179 nan 8.280 nan 0.000 0.417 291 R N 1.214 121.763 120.500 0.082 0.000 2.115 291 R HA 0.003 4.354 4.340 0.018 0.000 0.226 291 R C 1.843 178.167 176.300 0.040 0.000 1.100 291 R CA 1.723 57.844 56.100 0.035 0.000 0.980 291 R CB -0.102 30.189 30.300 -0.016 0.000 0.875 291 R HN 0.624 nan 8.270 nan 0.000 0.445 292 I N -0.403 120.204 120.570 0.062 0.000 2.163 292 I HA -0.052 4.129 4.170 0.018 0.000 0.240 292 I C 0.597 176.681 176.117 -0.055 0.000 1.081 292 I CA 1.104 62.383 61.300 -0.035 0.000 1.353 292 I CB 0.074 38.018 38.000 -0.094 0.000 1.054 292 I HN 0.028 nan 8.210 nan 0.000 0.407 293 I N 0.309 120.891 120.570 0.021 0.000 2.571 293 I HA 0.109 4.290 4.170 0.018 0.000 0.289 293 I C -0.720 175.469 176.117 0.121 0.000 1.115 293 I CA -0.557 60.705 61.300 -0.063 0.000 1.045 293 I CB 1.856 39.595 38.000 -0.435 0.000 1.238 293 I HN -0.058 nan 8.210 nan 0.000 0.424 294 N N 5.018 123.772 118.700 0.090 0.000 3.178 294 N HA 0.087 4.838 4.740 0.018 0.000 0.300 294 N C -1.184 174.428 175.510 0.169 0.000 1.242 294 N CA 0.339 53.470 53.050 0.136 0.000 1.192 294 N CB 0.042 38.580 38.487 0.084 0.000 1.463 294 N HN 0.459 nan 8.380 nan 0.000 0.539 295 D N 0.264 120.815 120.400 0.251 0.000 2.470 295 D HA 0.189 4.840 4.640 0.018 0.000 0.233 295 D C 0.414 176.908 176.300 0.324 0.000 1.372 295 D CA -0.456 53.724 54.000 0.300 0.000 0.994 295 D CB 1.253 42.324 40.800 0.451 0.000 1.377 295 D HN 0.219 nan 8.370 nan 0.000 0.586 296 A N 4.002 126.943 122.820 0.202 0.000 2.076 296 A HA -0.179 4.152 4.320 0.018 0.000 0.220 296 A C 1.884 179.561 177.584 0.155 0.000 1.160 296 A CA 1.109 53.237 52.037 0.152 0.000 0.653 296 A CB -0.201 18.905 19.000 0.176 0.000 0.801 296 A HN 0.628 nan 8.150 nan 0.000 0.455 297 R N -1.765 118.777 120.500 0.070 0.000 2.189 297 R HA -0.052 4.299 4.340 0.018 0.000 0.223 297 R C 0.786 176.936 176.300 -0.249 0.000 1.092 297 R CA 1.176 57.202 56.100 -0.125 0.000 0.989 297 R CB -0.317 29.821 30.300 -0.270 0.000 0.876 297 R HN 0.605 nan 8.270 nan 0.000 0.457 298 F N -1.022 118.890 119.950 -0.063 0.000 2.797 298 F HA 0.110 4.648 4.527 0.019 0.000 0.302 298 F C 0.010 175.502 175.800 -0.514 0.000 1.130 298 F CA 0.044 57.874 58.000 -0.284 0.000 1.387 298 F CB 0.208 38.980 39.000 -0.380 0.000 1.107 298 F HN -0.133 nan 8.300 nan 0.000 0.577 299 Y N -0.547 119.711 120.300 -0.070 0.000 2.468 299 Y HA 0.574 5.134 4.550 0.018 0.000 0.342 299 Y C -0.078 175.783 175.900 -0.065 0.000 1.021 299 Y CA -2.183 55.859 58.100 -0.096 0.000 1.079 299 Y CB 1.610 39.968 38.460 -0.169 0.000 1.226 299 Y HN -0.289 nan 8.280 nan 0.000 0.460 300 V N -0.711 119.237 119.914 0.057 0.000 2.709 300 V HA 0.538 4.669 4.120 0.018 0.000 0.308 300 V C -0.369 175.818 176.094 0.155 0.000 1.062 300 V CA -0.817 61.516 62.300 0.055 0.000 0.901 300 V CB 2.145 33.935 31.823 -0.055 0.000 1.003 300 V HN 0.848 nan 8.190 nan 0.000 0.425 301 N N 2.565 121.396 118.700 0.218 0.000 2.387 301 N HA 0.080 4.831 4.740 0.018 0.000 0.176 301 N C 0.171 175.884 175.510 0.339 0.000 1.022 301 N CA 1.389 54.593 53.050 0.256 0.000 0.883 301 N CB 0.212 38.795 38.487 0.161 0.000 1.019 301 N HN 0.999 nan 8.380 nan 0.000 0.435 302 N N -1.389 117.509 118.700 0.331 0.000 3.243 302 N HA 0.168 4.919 4.740 0.018 0.000 0.280 302 N C 0.301 175.932 175.510 0.202 0.000 1.545 302 N CA -0.699 52.437 53.050 0.144 0.000 0.854 302 N CB 1.267 39.767 38.487 0.023 0.000 1.612 302 N HN -0.303 nan 8.380 nan 0.000 0.577 303 R N -0.653 119.830 120.500 -0.027 0.000 2.091 303 R HA -0.081 4.270 4.340 0.018 0.000 0.238 303 R C 1.614 177.966 176.300 0.086 0.000 1.136 303 R CA 1.974 58.102 56.100 0.047 0.000 0.959 303 R CB -0.741 29.542 30.300 -0.027 0.000 0.856 303 R HN 0.661 nan 8.270 nan 0.000 0.437 304 A N 1.010 123.866 122.820 0.061 0.000 1.865 304 A HA -0.206 4.125 4.320 0.018 0.000 0.217 304 A C 1.990 179.614 177.584 0.066 0.000 1.191 304 A CA 1.681 53.751 52.037 0.055 0.000 0.623 304 A CB -0.578 18.448 19.000 0.043 0.000 0.826 304 A HN 0.491 nan 8.150 nan 0.000 0.444 305 E N -0.587 119.667 120.200 0.089 0.000 2.051 305 E HA -0.171 4.190 4.350 0.018 0.000 0.192 305 E C 2.037 178.675 176.600 0.064 0.000 0.991 305 E CA 1.033 57.480 56.400 0.079 0.000 0.799 305 E CB -0.261 29.501 29.700 0.104 0.000 0.748 305 E HN 0.524 nan 8.360 nan 0.000 0.449 306 L N 1.516 122.804 121.223 0.109 0.000 1.989 306 L HA -0.213 4.138 4.340 0.018 0.000 0.211 306 L C 2.190 179.076 176.870 0.027 0.000 1.071 306 L CA 1.683 56.562 54.840 0.065 0.000 0.749 306 L CB -0.760 41.401 42.059 0.168 0.000 0.890 306 L HN 0.182 nan 8.230 nan 0.000 0.431 307 I N 0.222 120.819 120.570 0.045 0.000 2.163 307 I HA -0.330 3.851 4.170 0.018 0.000 0.243 307 I C 2.274 178.395 176.117 0.006 0.000 1.085 307 I CA 1.571 62.884 61.300 0.021 0.000 1.347 307 I CB -0.527 37.492 38.000 0.032 0.000 1.044 307 I HN 0.278 nan 8.210 nan 0.000 0.408 308 D N 0.469 120.878 120.400 0.015 0.000 2.097 308 D HA -0.195 4.456 4.640 0.018 0.000 0.195 308 D C 2.233 178.524 176.300 -0.015 0.000 0.989 308 D CA 1.146 55.152 54.000 0.010 0.000 0.827 308 D CB -0.270 40.541 40.800 0.018 0.000 0.966 308 D HN 0.082 nan 8.370 nan 0.000 0.456 309 R N 0.808 121.290 120.500 -0.029 0.000 2.081 309 R HA -0.076 4.275 4.340 0.018 0.000 0.235 309 R C 2.148 178.394 176.300 -0.090 0.000 1.131 309 R CA 0.825 56.886 56.100 -0.065 0.000 0.960 309 R CB -0.763 29.489 30.300 -0.079 0.000 0.856 309 R HN 0.049 nan 8.270 nan 0.000 0.436 310 V N 0.812 120.677 119.914 -0.083 0.000 2.358 310 V HA -0.217 3.914 4.120 0.018 0.000 0.246 310 V C 1.755 177.761 176.094 -0.146 0.000 1.047 310 V CA 2.235 64.471 62.300 -0.106 0.000 1.035 310 V CB -0.642 31.130 31.823 -0.085 0.000 0.658 310 V HN 0.458 nan 8.190 nan 0.000 0.452 311 N N -0.249 118.377 118.700 -0.123 0.000 2.166 311 N HA -0.187 4.564 4.740 0.018 0.000 0.186 311 N C 1.842 177.224 175.510 -0.214 0.000 1.019 311 N CA 1.293 54.226 53.050 -0.195 0.000 0.856 311 N CB -0.086 38.398 38.487 -0.004 0.000 0.993 311 N HN 0.590 nan 8.380 nan 0.000 0.426 312 E N 0.748 120.903 120.200 -0.076 0.000 2.077 312 E HA -0.155 4.206 4.350 0.018 0.000 0.193 312 E C 1.896 178.441 176.600 -0.091 0.000 0.989 312 E CA 0.787 57.166 56.400 -0.036 0.000 0.800 312 E CB -0.038 29.639 29.700 -0.040 0.000 0.746 312 E HN 0.372 nan 8.360 nan 0.000 0.452 313 L N 0.777 121.918 121.223 -0.137 0.000 2.093 313 L HA -0.153 4.197 4.340 0.018 0.000 0.208 313 L C 2.279 179.053 176.870 -0.161 0.000 1.085 313 L CA 1.077 55.834 54.840 -0.138 0.000 0.755 313 L CB -0.224 41.750 42.059 -0.142 0.000 0.904 313 L HN 0.024 nan 8.230 nan 0.000 0.435 314 K N -0.922 119.318 120.400 -0.267 0.000 2.148 314 K HA -0.107 4.224 4.320 0.018 0.000 0.204 314 K C 1.697 178.128 176.600 -0.282 0.000 1.050 314 K CA 0.848 56.941 56.287 -0.324 0.000 0.942 314 K CB -0.039 32.173 32.500 -0.480 0.000 0.724 314 K HN 0.408 nan 8.250 nan 0.000 0.446 315 H N -1.265 117.786 119.070 -0.033 0.000 2.575 315 H HA 0.141 4.708 4.556 0.018 0.000 0.267 315 H C 0.124 175.434 175.328 -0.029 0.000 0.966 315 H CA 0.225 56.256 56.048 -0.028 0.000 1.165 315 H CB 0.782 30.529 29.762 -0.024 0.000 1.433 315 H HN -0.084 nan 8.280 nan 0.000 0.544 316 S N 1.017 116.739 115.700 0.037 0.000 2.664 316 S HA 0.116 4.597 4.470 0.018 0.000 0.262 316 S C 0.353 174.940 174.600 -0.021 0.000 1.229 316 S CA -0.695 57.511 58.200 0.010 0.000 1.151 316 S CB 0.896 64.097 63.200 0.001 0.000 1.054 316 S HN 0.051 nan 8.310 nan 0.000 0.483 317 D N 3.234 123.625 120.400 -0.015 0.000 2.218 317 D HA -0.089 4.562 4.640 0.018 0.000 0.204 317 D C 1.686 177.969 176.300 -0.028 0.000 0.976 317 D CA 1.241 55.226 54.000 -0.025 0.000 0.853 317 D CB 0.255 41.046 40.800 -0.016 0.000 0.939 317 D HN 0.435 nan 8.370 nan 0.000 0.481 318 V N 0.324 120.225 119.914 -0.022 0.000 2.358 318 V HA -0.172 3.959 4.120 0.018 0.000 0.246 318 V C 2.425 178.497 176.094 -0.035 0.000 1.047 318 V CA 1.264 63.551 62.300 -0.022 0.000 1.035 318 V CB -0.457 31.357 31.823 -0.015 0.000 0.658 318 V HN 0.264 nan 8.190 nan 0.000 0.452 319 L N 0.340 121.536 121.223 -0.045 0.000 2.046 319 L HA -0.134 4.217 4.340 0.018 0.000 0.208 319 L C 2.546 179.360 176.870 -0.093 0.000 1.077 319 L CA 2.043 56.841 54.840 -0.071 0.000 0.747 319 L CB -0.705 41.307 42.059 -0.078 0.000 0.896 319 L HN 0.178 nan 8.230 nan 0.000 0.432 320 R N -0.316 120.133 120.500 -0.085 0.000 2.080 320 R HA -0.180 4.171 4.340 0.018 0.000 0.236 320 R C 2.297 178.550 176.300 -0.078 0.000 1.137 320 R CA 1.942 57.986 56.100 -0.093 0.000 0.943 320 R CB -0.163 30.090 30.300 -0.078 0.000 0.846 320 R HN 0.369 nan 8.270 nan 0.000 0.431 321 K N 0.047 120.414 120.400 -0.056 0.000 2.148 321 K HA -0.167 4.164 4.320 0.018 0.000 0.204 321 K C 2.038 178.615 176.600 -0.038 0.000 1.050 321 K CA 1.241 57.501 56.287 -0.044 0.000 0.942 321 K CB -0.060 32.425 32.500 -0.025 0.000 0.724 321 K HN 0.372 nan 8.250 nan 0.000 0.446 322 E N 1.213 121.391 120.200 -0.035 0.000 2.047 322 E HA -0.163 4.198 4.350 0.018 0.000 0.191 322 E C 2.031 178.633 176.600 0.004 0.000 0.987 322 E CA 0.961 57.352 56.400 -0.015 0.000 0.799 322 E CB 0.056 29.744 29.700 -0.020 0.000 0.752 322 E HN 0.223 nan 8.360 nan 0.000 0.449 323 M N 0.504 120.083 119.600 -0.035 0.000 2.117 323 M HA -0.175 4.316 4.480 0.018 0.000 0.262 323 M C 2.469 178.847 176.300 0.130 0.000 1.065 323 M CA 1.238 56.558 55.300 0.034 0.000 1.114 323 M CB -0.226 32.194 32.600 -0.299 0.000 1.361 323 M HN 0.207 nan 8.290 nan 0.000 0.408 324 L N -0.934 120.256 121.223 -0.054 0.000 2.042 324 L HA -0.230 4.121 4.340 0.018 0.000 0.210 324 L C 2.764 179.434 176.870 -0.334 0.000 1.076 324 L CA 1.300 55.979 54.840 -0.269 0.000 0.749 324 L CB -0.689 41.198 42.059 -0.287 0.000 0.893 324 L HN 0.337 nan 8.230 nan 0.000 0.432 325 S N 0.114 115.745 115.700 -0.114 0.000 2.370 325 S HA -0.176 4.305 4.470 0.018 0.000 0.226 325 S C 1.927 176.541 174.600 0.024 0.000 1.033 325 S CA 1.260 59.451 58.200 -0.016 0.000 1.011 325 S CB -0.199 63.012 63.200 0.018 0.000 0.852 325 S HN 0.295 nan 8.310 nan 0.000 0.457 326 I N 1.866 122.469 120.570 0.055 0.000 2.202 326 I HA -0.228 3.952 4.170 0.018 0.000 0.242 326 I C 2.822 178.923 176.117 -0.025 0.000 1.091 326 I CA 1.595 62.937 61.300 0.071 0.000 1.368 326 I CB -0.590 37.536 38.000 0.210 0.000 1.058 326 I HN 0.552 nan 8.210 nan 0.000 0.410 327 Q N 0.539 120.289 119.800 -0.082 0.000 2.124 327 Q HA -0.238 4.113 4.340 0.018 0.000 0.202 327 Q C 1.905 177.926 176.000 0.034 0.000 0.977 327 Q CA 1.749 57.449 55.803 -0.172 0.000 0.850 327 Q CB -0.682 27.941 28.738 -0.191 0.000 0.901 327 Q HN 0.612 nan 8.270 nan 0.000 0.429 328 H N 0.379 119.450 119.070 0.003 0.000 2.389 328 H HA -0.107 4.461 4.556 0.019 0.000 0.299 328 H C 1.596 176.933 175.328 0.014 0.000 1.081 328 H CA 0.994 57.056 56.048 0.024 0.000 1.345 328 H CB 0.159 29.942 29.762 0.033 0.000 1.393 328 H HN 0.492 nan 8.280 nan 0.000 0.520 329 D N 0.619 121.099 120.400 0.133 0.000 2.097 329 D HA -0.143 4.508 4.640 0.018 0.000 0.195 329 D C 2.029 178.353 176.300 0.040 0.000 0.989 329 D CA 0.882 54.924 54.000 0.070 0.000 0.827 329 D CB -0.001 40.829 40.800 0.050 0.000 0.966 329 D HN 0.137 nan 8.370 nan 0.000 0.456 330 I N 0.533 121.116 120.570 0.022 0.000 2.286 330 I HA -0.154 4.027 4.170 0.018 0.000 0.248 330 I C 2.337 178.481 176.117 0.046 0.000 1.115 330 I CA 0.639 61.946 61.300 0.011 0.000 1.392 330 I CB -1.154 36.819 38.000 -0.045 0.000 1.065 330 I HN 0.260 nan 8.210 nan 0.000 0.418 331 L N 1.490 122.755 121.223 0.070 0.000 2.017 331 L HA -0.164 4.187 4.340 0.018 0.000 0.208 331 L C 2.123 178.951 176.870 -0.070 0.000 1.073 331 L CA 1.880 56.760 54.840 0.066 0.000 0.745 331 L CB -0.986 41.134 42.059 0.102 0.000 0.894 331 L HN 0.203 nan 8.230 nan 0.000 0.432 332 N N 0.045 118.725 118.700 -0.033 0.000 2.223 332 N HA -0.183 4.568 4.740 0.018 0.000 0.185 332 N C 1.747 177.219 175.510 -0.064 0.000 1.016 332 N CA 1.301 54.315 53.050 -0.061 0.000 0.863 332 N CB -0.154 38.327 38.487 -0.010 0.000 0.983 332 N HN 0.490 nan 8.380 nan 0.000 0.429 333 K N 0.055 120.437 120.400 -0.030 0.000 2.097 333 K HA -0.018 4.313 4.320 0.018 0.000 0.206 333 K C 1.855 178.431 176.600 -0.039 0.000 1.049 333 K CA 1.153 57.429 56.287 -0.019 0.000 0.933 333 K CB -0.060 32.443 32.500 0.005 0.000 0.717 333 K HN 0.145 nan 8.250 nan 0.000 0.442 334 T N 0.735 115.244 114.554 -0.074 0.000 2.812 334 T HA -0.051 4.310 4.350 0.018 0.000 0.264 334 T C 1.725 176.306 174.700 -0.197 0.000 1.042 334 T CA 0.916 62.933 62.100 -0.138 0.000 1.140 334 T CB -0.038 68.684 68.868 -0.244 0.000 0.870 334 T HN 0.212 nan 8.240 nan 0.000 0.445 335 R N 1.059 121.389 120.500 -0.284 0.000 2.152 335 R HA 0.092 4.443 4.340 0.018 0.000 0.232 335 R C 2.665 178.917 176.300 -0.081 0.000 1.117 335 R CA 0.991 56.928 56.100 -0.273 0.000 0.981 335 R CB -0.336 29.738 30.300 -0.375 0.000 0.870 335 R HN 0.326 nan 8.270 nan 0.000 0.451 336 A N 1.403 124.184 122.820 -0.065 0.000 2.015 336 A HA -0.120 4.211 4.320 0.018 0.000 0.219 336 A C 1.383 178.964 177.584 -0.006 0.000 1.163 336 A CA 1.077 53.098 52.037 -0.026 0.000 0.646 336 A CB -0.043 18.947 19.000 -0.018 0.000 0.806 336 A HN 0.148 nan 8.150 nan 0.000 0.448 337 K N -0.125 120.276 120.400 0.001 0.000 2.708 337 K HA 0.086 4.417 4.320 0.018 0.000 0.219 337 K C 1.232 177.834 176.600 0.004 0.000 1.068 337 K CA -0.047 56.251 56.287 0.019 0.000 1.212 337 K CB 0.187 32.708 32.500 0.035 0.000 0.978 337 K HN 0.496 nan 8.250 nan 0.000 0.475 338 K N 1.548 121.928 120.400 -0.034 0.000 2.009 338 K HA -0.202 4.129 4.320 0.018 0.000 0.210 338 K C 2.008 178.587 176.600 -0.035 0.000 1.049 338 K CA 1.569 57.762 56.287 -0.157 0.000 0.929 338 K CB -0.065 32.399 32.500 -0.061 0.000 0.714 338 K HN 0.202 nan 8.250 nan 0.000 0.440 339 A N 1.126 123.950 122.820 0.006 0.000 1.908 339 A HA -0.217 4.114 4.320 0.018 0.000 0.218 339 A C 1.877 179.489 177.584 0.048 0.000 1.181 339 A CA 2.064 54.117 52.037 0.026 0.000 0.627 339 A CB -0.581 18.429 19.000 0.018 0.000 0.818 339 A HN 0.443 nan 8.150 nan 0.000 0.445 340 E N -1.372 118.864 120.200 0.061 0.000 2.051 340 E HA -0.191 4.170 4.350 0.018 0.000 0.192 340 E C 1.557 178.244 176.600 0.144 0.000 0.991 340 E CA 1.248 57.698 56.400 0.084 0.000 0.799 340 E CB -0.454 29.296 29.700 0.084 0.000 0.748 340 E HN 0.831 nan 8.360 nan 0.000 0.449 341 W N 1.734 123.000 121.300 -0.056 0.000 2.335 341 W HA -0.212 4.456 4.660 0.012 0.000 0.311 341 W C 2.022 178.620 176.519 0.132 0.000 1.213 341 W CA 1.973 59.319 57.345 0.002 0.000 1.274 341 W CB -0.249 29.022 29.460 -0.315 0.000 1.148 341 W HN 0.089 nan 8.180 nan 0.000 0.498 342 Q N -0.424 119.458 119.800 0.137 0.000 2.050 342 Q HA -0.226 4.125 4.340 0.018 0.000 0.202 342 Q C 1.808 177.772 176.000 -0.059 0.000 0.980 342 Q CA 1.811 57.609 55.803 -0.008 0.000 0.840 342 Q CB -0.536 28.233 28.738 0.051 0.000 0.898 342 Q HN 0.235 nan 8.270 nan 0.000 0.424 343 D N 0.320 120.706 120.400 -0.022 0.000 2.178 343 D HA -0.111 4.540 4.640 0.018 0.000 0.201 343 D C 1.745 177.989 176.300 -0.094 0.000 0.980 343 D CA 1.218 55.188 54.000 -0.050 0.000 0.842 343 D CB -0.077 40.713 40.800 -0.017 0.000 0.948 343 D HN 0.260 nan 8.370 nan 0.000 0.472 344 A N 0.418 123.208 122.820 -0.051 0.000 1.930 344 A HA -0.150 4.181 4.320 0.018 0.000 0.217 344 A C 2.041 179.402 177.584 -0.371 0.000 1.175 344 A CA 0.777 52.784 52.037 -0.051 0.000 0.627 344 A CB -0.823 18.295 19.000 0.197 0.000 0.815 344 A HN 0.221 nan 8.150 nan 0.000 0.443 345 F N 0.877 120.336 119.950 -0.818 0.000 2.084 345 F HA -0.107 4.430 4.527 0.017 0.000 0.296 345 F C 2.125 177.503 175.800 -0.703 0.000 1.111 345 F CA 2.044 59.251 58.000 -1.322 0.000 1.224 345 F CB -0.272 37.919 39.000 -1.348 0.000 0.991 345 F HN 0.112 nan 8.300 nan 0.000 0.471 346 K N 0.275 120.383 120.400 -0.487 0.000 2.074 346 K HA -0.272 4.059 4.320 0.018 0.000 0.209 346 K C 2.212 178.547 176.600 -0.440 0.000 1.048 346 K CA 1.939 57.973 56.287 -0.421 0.000 0.926 346 K CB -0.340 32.042 32.500 -0.197 0.000 0.713 346 K HN 0.266 nan 8.250 nan 0.000 0.444 347 K N 0.896 121.086 120.400 -0.351 0.000 2.057 347 K HA -0.127 4.204 4.320 0.018 0.000 0.207 347 K C 2.128 178.539 176.600 -0.315 0.000 1.049 347 K CA 1.204 57.336 56.287 -0.259 0.000 0.931 347 K CB -0.107 32.294 32.500 -0.164 0.000 0.714 347 K HN 0.137 nan 8.250 nan 0.000 0.440 348 A N 1.776 124.314 122.820 -0.469 0.000 1.940 348 A HA -0.112 4.219 4.320 0.018 0.000 0.219 348 A C 1.820 179.133 177.584 -0.451 0.000 1.176 348 A CA 1.563 53.334 52.037 -0.444 0.000 0.631 348 A CB -0.682 17.939 19.000 -0.633 0.000 0.814 348 A HN 0.585 nan 8.150 nan 0.000 0.446 349 I N -4.726 115.395 120.570 -0.749 0.000 3.850 349 I HA 0.234 4.415 4.170 0.018 0.000 0.333 349 I C -0.976 174.772 176.117 -0.616 0.000 1.511 349 I CA -0.313 60.406 61.300 -0.968 0.000 1.199 349 I CB -0.295 36.977 38.000 -1.212 0.000 1.217 349 I HN 0.008 nan 8.210 nan 0.000 0.423 350 D N 1.872 122.098 120.400 -0.290 0.000 2.689 350 D HA -0.161 4.490 4.640 0.018 0.000 0.237 350 D C -0.282 175.922 176.300 -0.159 0.000 1.148 350 D CA 0.871 54.787 54.000 -0.141 0.000 0.656 350 D CB -0.891 39.911 40.800 0.004 0.000 1.050 350 D HN 0.517 nan 8.370 nan 0.000 0.426 351 L N 0.000 121.101 121.223 -0.204 0.000 2.949 351 L HA 0.000 4.351 4.340 0.018 0.000 0.249 351 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 351 L CB 0.000 41.947 42.059 -0.186 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502