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 2o0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQPINVLND FHPLNEAGKI LIKHPSLAER KDEDGIHWIK SQWDGKWYPE DATA SEQUENCE KFSDYLRLHK IVKIPNNSDK PELFQTYKDK NNKRSRYMGL PNLKRANIKT DATA SEQUENCE QWTREMVEEW KKCRDDIVYF AETYCAITHI DYGVIKVQLR DYQRDMLKIM DATA SEQUENCE SSKRMTVCNL SRQLGKTTVV AIFLAHFVCF NKDKAVGILA HKGSMSAEVL DATA SEQUENCE DRTKQAIELL PDFLQPGIVE WNKGSIELDN GSSIGAYASS PDAVRGNSFA DATA SEQUENCE MIYIEDCAFI PNFHDSWLAI QPVISSGRRS KIIITTTPNG LNHFYDIWTA DATA SEQUENCE AVEGKSGFEP YTAIWNSVKE RLYNDEDIFD DGWQWSIQTI NGSSLAQFRQ DATA SEQUENCE EHTAAFE 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.007 0.000 1.302 2 E N 2.567 122.774 120.200 0.012 0.000 2.849 2 E HA 0.261 4.622 4.350 0.017 0.000 0.257 2 E C -0.572 176.041 176.600 0.023 0.000 1.306 2 E CA -0.420 55.989 56.400 0.016 0.000 1.058 2 E CB 0.281 29.991 29.700 0.017 0.000 1.249 2 E HN 0.775 nan 8.360 nan 0.000 0.638 3 Q N 0.071 119.891 119.800 0.034 0.000 2.437 3 Q HA -0.024 4.327 4.340 0.017 0.000 0.363 3 Q C -2.071 173.951 176.000 0.036 0.000 1.206 3 Q CA -0.613 55.218 55.803 0.047 0.000 1.070 3 Q CB -1.097 27.691 28.738 0.083 0.000 1.208 3 Q HN 0.044 nan 8.270 nan 0.000 0.423 4 P HA -0.180 nan 4.420 nan 0.000 0.274 4 P C 0.654 177.963 177.300 0.015 0.000 1.224 4 P CA -0.119 62.994 63.100 0.021 0.000 0.803 4 P CB 0.335 32.048 31.700 0.021 0.000 0.876 5 I N 0.023 120.598 120.570 0.008 0.000 2.072 5 I HA -0.159 4.022 4.170 0.017 0.000 0.235 5 I C 1.106 177.220 176.117 -0.006 0.000 1.058 5 I CA 1.851 63.152 61.300 0.002 0.000 1.320 5 I CB -1.445 36.556 38.000 0.001 0.000 1.047 5 I HN 0.348 nan 8.210 nan 0.000 0.397 6 N N 1.804 120.499 118.700 -0.008 0.000 3.091 6 N HA 0.138 4.888 4.740 0.017 0.000 0.301 6 N C -0.654 174.839 175.510 -0.029 0.000 1.325 6 N CA 0.133 53.172 53.050 -0.019 0.000 1.143 6 N CB 0.865 39.343 38.487 -0.015 0.000 1.450 6 N HN 0.044 nan 8.380 nan 0.000 0.542 7 V N 1.774 121.670 119.914 -0.030 0.000 2.487 7 V HA 0.259 4.389 4.120 0.017 0.000 0.298 7 V C 0.393 176.431 176.094 -0.093 0.000 1.028 7 V CA -0.921 61.352 62.300 -0.045 0.000 0.860 7 V CB 2.455 34.280 31.823 0.002 0.000 0.991 7 V HN 0.205 nan 8.190 nan 0.000 0.427 8 L N 4.391 125.509 121.223 -0.176 0.000 2.506 8 L HA 0.138 4.488 4.340 0.017 0.000 0.281 8 L C 1.337 178.022 176.870 -0.308 0.000 1.228 8 L CA 0.654 55.324 54.840 -0.284 0.000 0.850 8 L CB 0.338 42.153 42.059 -0.407 0.000 1.110 8 L HN 0.711 nan 8.230 nan 0.000 0.496 9 N N 0.972 119.533 118.700 -0.232 0.000 2.336 9 N HA 0.018 4.768 4.740 0.017 0.000 0.189 9 N C -0.311 175.181 175.510 -0.030 0.000 1.113 9 N CA 0.164 53.186 53.050 -0.046 0.000 0.858 9 N CB 0.625 39.120 38.487 0.014 0.000 0.970 9 N HN 0.549 nan 8.380 nan 0.000 0.471 10 D N 0.573 120.803 120.400 -0.283 0.000 2.198 10 D HA 0.268 4.919 4.640 0.017 0.000 0.245 10 D C -0.359 175.893 176.300 -0.079 0.000 1.079 10 D CA -0.049 53.925 54.000 -0.044 0.000 0.854 10 D CB 1.092 41.804 40.800 -0.146 0.000 1.148 10 D HN -0.119 nan 8.370 nan 0.000 0.456 11 F N 0.648 120.811 119.950 0.356 0.000 2.579 11 F HA 0.283 4.820 4.527 0.017 0.000 0.324 11 F C 0.497 176.457 175.800 0.266 0.000 1.058 11 F CA -0.805 57.388 58.000 0.322 0.000 0.944 11 F CB 1.810 40.893 39.000 0.139 0.000 1.245 11 F HN 0.257 nan 8.300 nan 0.000 0.477 12 H N 3.469 122.614 119.070 0.126 0.000 2.667 12 H HA 0.296 4.862 4.556 0.017 0.000 0.353 12 H C -2.115 173.110 175.328 -0.171 0.000 1.072 12 H CA -2.194 53.676 56.048 -0.298 0.000 1.214 12 H CB 2.913 32.183 29.762 -0.819 0.000 1.600 12 H HN 0.267 nan 8.280 nan 0.000 0.527 13 P HA -0.158 nan 4.420 nan 0.000 0.221 13 P C 1.479 178.786 177.300 0.012 0.000 1.145 13 P CA 0.441 63.486 63.100 -0.092 0.000 0.795 13 P CB 0.606 32.161 31.700 -0.241 0.000 0.775 14 L N 0.182 121.514 121.223 0.182 0.000 2.201 14 L HA 0.038 4.388 4.340 0.017 0.000 0.212 14 L C 0.786 177.674 176.870 0.029 0.000 1.105 14 L CA 1.368 56.226 54.840 0.031 0.000 0.775 14 L CB -1.046 40.936 42.059 -0.128 0.000 0.913 14 L HN -0.141 nan 8.230 nan 0.000 0.440 15 N N 0.437 119.170 118.700 0.055 0.000 3.331 15 N HA -0.019 4.731 4.740 0.017 0.000 0.303 15 N C 0.956 176.517 175.510 0.085 0.000 1.326 15 N CA 0.075 53.170 53.050 0.074 0.000 1.207 15 N CB 0.402 38.954 38.487 0.107 0.000 1.477 15 N HN 0.459 nan 8.380 nan 0.000 0.541 16 E N 0.826 121.060 120.200 0.057 0.000 2.204 16 E HA -0.032 4.329 4.350 0.017 0.000 0.194 16 E C -0.340 176.286 176.600 0.044 0.000 0.989 16 E CA 0.471 56.896 56.400 0.041 0.000 0.824 16 E CB 0.291 30.005 29.700 0.023 0.000 0.756 16 E HN 0.390 nan 8.360 nan 0.000 0.477 17 A N -1.077 121.774 122.820 0.052 0.000 2.604 17 A HA 0.492 4.822 4.320 0.017 0.000 0.285 17 A C 0.565 178.181 177.584 0.053 0.000 1.095 17 A CA -0.043 52.022 52.037 0.047 0.000 0.842 17 A CB 0.602 19.622 19.000 0.034 0.000 1.385 17 A HN 0.233 nan 8.150 nan 0.000 0.404 18 G N 1.556 110.392 108.800 0.060 0.000 2.391 18 G HA2 -0.353 3.618 3.960 0.017 0.000 0.261 18 G HA3 -0.353 3.618 3.960 0.017 0.000 0.261 18 G C 0.574 175.509 174.900 0.059 0.000 0.985 18 G CA 1.610 46.745 45.100 0.058 0.000 0.638 18 G HN 1.003 nan 8.290 nan 0.000 0.562 19 K N 0.764 121.200 120.400 0.060 0.000 2.240 19 K HA 0.526 4.856 4.320 0.017 0.000 0.271 19 K C 0.158 176.800 176.600 0.070 0.000 1.018 19 K CA -1.007 55.317 56.287 0.061 0.000 0.874 19 K CB 0.320 32.856 32.500 0.060 0.000 1.098 19 K HN 0.010 nan 8.250 nan 0.000 0.458 20 I N 7.582 128.192 120.570 0.068 0.000 2.294 20 I HA 0.015 4.195 4.170 0.017 0.000 0.295 20 I C 0.952 177.117 176.117 0.079 0.000 1.098 20 I CA 0.209 61.552 61.300 0.072 0.000 1.277 20 I CB 0.434 38.471 38.000 0.062 0.000 1.434 20 I HN 0.787 nan 8.210 nan 0.000 0.498 21 L N 6.337 127.614 121.223 0.090 0.000 2.307 21 L HA 0.267 4.618 4.340 0.017 0.000 0.211 21 L C 0.843 177.836 176.870 0.205 0.000 1.099 21 L CA 0.776 55.703 54.840 0.144 0.000 0.816 21 L CB 0.470 42.617 42.059 0.148 0.000 0.952 21 L HN 0.462 nan 8.230 nan 0.000 0.455 22 I N 0.276 120.913 120.570 0.113 0.000 2.500 22 I HA 0.223 4.404 4.170 0.017 0.000 0.286 22 I C -0.669 175.531 176.117 0.139 0.000 1.063 22 I CA -0.610 60.772 61.300 0.137 0.000 1.062 22 I CB 1.325 39.369 38.000 0.074 0.000 1.223 22 I HN -0.070 nan 8.210 nan 0.000 0.435 23 K N 5.303 125.727 120.400 0.040 0.000 2.218 23 K HA 0.217 4.548 4.320 0.017 0.000 0.276 23 K C -0.464 176.215 176.600 0.132 0.000 1.022 23 K CA -0.522 55.806 56.287 0.068 0.000 0.946 23 K CB 0.663 33.123 32.500 -0.066 0.000 1.000 23 K HN 0.522 nan 8.250 nan 0.000 0.468 24 H N 4.011 123.076 119.070 -0.008 0.000 2.897 24 H HA -0.006 4.560 4.556 0.018 0.000 0.347 24 H C -1.452 173.731 175.328 -0.242 0.000 1.068 24 H CA -1.039 54.793 56.048 -0.360 0.000 1.426 24 H CB 0.974 30.420 29.762 -0.527 0.000 1.410 24 H HN 0.414 nan 8.280 nan 0.000 0.597 25 P HA -0.193 nan 4.420 nan 0.000 0.220 25 P C 1.115 178.359 177.300 -0.093 0.000 1.148 25 P CA 1.581 64.502 63.100 -0.297 0.000 0.803 25 P CB 0.136 31.624 31.700 -0.354 0.000 0.782 26 S N -0.519 115.204 115.700 0.039 0.000 2.507 26 S HA -0.046 4.434 4.470 0.017 0.000 0.235 26 S C 1.873 176.507 174.600 0.057 0.000 0.988 26 S CA 0.578 58.845 58.200 0.110 0.000 0.944 26 S CB -1.366 61.928 63.200 0.157 0.000 0.762 26 S HN 0.144 nan 8.310 nan 0.000 0.526 27 L N 0.790 122.032 121.223 0.033 0.000 2.567 27 L HA 0.385 4.735 4.340 0.017 0.000 0.225 27 L C 1.440 178.306 176.870 -0.007 0.000 1.119 27 L CA -0.000 54.842 54.840 0.004 0.000 0.871 27 L CB -0.533 41.520 42.059 -0.011 0.000 1.036 27 L HN 0.348 nan 8.230 nan 0.000 0.459 28 A N 0.478 123.294 122.820 -0.008 0.000 2.366 28 A HA 0.211 4.542 4.320 0.017 0.000 0.249 28 A C 0.211 177.798 177.584 0.006 0.000 1.084 28 A CA -0.307 51.714 52.037 -0.026 0.000 0.794 28 A CB 0.193 19.180 19.000 -0.021 0.000 1.034 28 A HN 0.236 nan 8.150 nan 0.000 0.491 29 E N 0.075 120.254 120.200 -0.034 0.000 2.383 29 E HA 0.345 4.705 4.350 0.017 0.000 0.264 29 E C -0.150 176.558 176.600 0.180 0.000 1.050 29 E CA 0.300 56.735 56.400 0.058 0.000 0.896 29 E CB 0.586 30.297 29.700 0.018 0.000 0.982 29 E HN 0.536 nan 8.360 nan 0.000 0.424 30 R N 1.297 121.979 120.500 0.303 0.000 2.837 30 R HA 0.515 4.865 4.340 0.017 0.000 0.271 30 R C -0.859 175.593 176.300 0.254 0.000 0.993 30 R CA -0.927 55.352 56.100 0.298 0.000 0.931 30 R CB 1.996 32.424 30.300 0.213 0.000 1.206 30 R HN 0.539 nan 8.270 nan 0.000 0.474 31 K N 0.087 120.523 120.400 0.060 0.000 2.607 31 K HA 0.366 4.696 4.320 0.017 0.000 0.287 31 K C -1.840 174.811 176.600 0.086 0.000 0.996 31 K CA -1.018 55.240 56.287 -0.048 0.000 0.876 31 K CB 1.708 33.926 32.500 -0.469 0.000 1.496 31 K HN 0.237 nan 8.250 nan 0.000 0.415 32 D N 0.870 121.334 120.400 0.107 0.000 2.256 32 D HA 0.454 5.105 4.640 0.017 0.000 0.246 32 D C -1.191 175.163 176.300 0.090 0.000 1.042 32 D CA -0.023 54.101 54.000 0.207 0.000 0.841 32 D CB 1.908 42.805 40.800 0.162 0.000 1.223 32 D HN 0.590 nan 8.370 nan 0.000 0.470 33 E N 0.935 121.268 120.200 0.222 0.000 2.388 33 E HA 0.160 4.520 4.350 0.017 0.000 0.282 33 E C -1.170 175.598 176.600 0.281 0.000 1.026 33 E CA -0.518 55.928 56.400 0.076 0.000 0.820 33 E CB 0.976 30.491 29.700 -0.308 0.000 1.226 33 E HN 0.171 nan 8.360 nan 0.000 0.432 34 D N 2.468 122.943 120.400 0.125 0.000 2.882 34 D HA -0.223 4.428 4.640 0.017 0.000 0.229 34 D C 0.688 177.072 176.300 0.138 0.000 1.167 34 D CA 1.921 56.005 54.000 0.141 0.000 0.759 34 D CB -1.361 39.569 40.800 0.218 0.000 1.088 34 D HN 1.030 nan 8.370 nan 0.000 0.425 35 G N -0.353 108.515 108.800 0.113 0.000 2.162 35 G HA2 -0.295 3.676 3.960 0.017 0.000 0.260 35 G HA3 -0.295 3.676 3.960 0.017 0.000 0.260 35 G C 0.435 175.374 174.900 0.065 0.000 0.976 35 G CA 0.741 45.885 45.100 0.074 0.000 0.655 35 G HN 0.849 nan 8.290 nan 0.000 0.533 36 I N -4.193 116.434 120.570 0.095 0.000 3.174 36 I HA 0.812 4.992 4.170 0.017 0.000 0.313 36 I C -0.267 175.873 176.117 0.039 0.000 1.155 36 I CA -1.769 59.523 61.300 -0.012 0.000 0.977 36 I CB 1.674 39.546 38.000 -0.213 0.000 1.248 36 I HN 0.001 nan 8.210 nan 0.000 0.453 37 H N 1.330 120.325 119.070 -0.125 0.000 2.502 37 H HA 0.558 5.124 4.556 0.017 0.000 0.327 37 H C -1.893 173.358 175.328 -0.129 0.000 1.099 37 H CA -0.149 55.890 56.048 -0.015 0.000 1.323 37 H CB 0.827 30.605 29.762 0.026 0.000 1.450 37 H HN 0.552 nan 8.280 nan 0.000 0.502 38 W N 4.799 125.912 121.300 -0.310 0.000 2.781 38 W HA 0.580 5.250 4.660 0.017 0.000 0.345 38 W C -0.890 175.564 176.519 -0.108 0.000 1.085 38 W CA -0.622 56.640 57.345 -0.137 0.000 1.198 38 W CB 1.143 30.569 29.460 -0.058 0.000 1.423 38 W HN 0.356 nan 8.180 nan 0.000 0.532 39 I N 1.904 122.592 120.570 0.197 0.000 2.582 39 I HA 0.284 4.464 4.170 0.017 0.000 0.292 39 I C -0.276 175.756 176.117 -0.142 0.000 1.066 39 I CA -1.371 59.935 61.300 0.010 0.000 1.053 39 I CB 2.003 39.895 38.000 -0.180 0.000 1.241 39 I HN 0.243 nan 8.210 nan 0.000 0.421 40 K N 3.722 123.900 120.400 -0.370 0.000 2.234 40 K HA 0.333 4.663 4.320 0.017 0.000 0.282 40 K C -0.146 176.315 176.600 -0.232 0.000 1.039 40 K CA -0.141 55.753 56.287 -0.655 0.000 0.928 40 K CB 1.189 33.032 32.500 -1.096 0.000 1.039 40 K HN 0.630 nan 8.250 nan 0.000 0.470 41 S N 2.440 118.108 115.700 -0.053 0.000 2.565 41 S HA 0.013 4.494 4.470 0.017 0.000 0.274 41 S C 1.013 175.518 174.600 -0.158 0.000 1.309 41 S CA -0.489 57.755 58.200 0.073 0.000 1.043 41 S CB 1.107 64.491 63.200 0.307 0.000 0.939 41 S HN 0.758 nan 8.310 nan 0.000 0.504 42 Q N 3.063 122.615 119.800 -0.413 0.000 2.378 42 Q HA -0.028 4.323 4.340 0.017 0.000 0.205 42 Q C 0.876 176.621 176.000 -0.425 0.000 0.954 42 Q CA 0.753 56.252 55.803 -0.508 0.000 0.901 42 Q CB -0.188 28.101 28.738 -0.750 0.000 0.981 42 Q HN 0.920 nan 8.270 nan 0.000 0.483 43 W N 2.318 123.601 121.300 -0.028 0.000 2.523 43 W HA -0.012 4.659 4.660 0.018 0.000 0.278 43 W C 0.813 177.315 176.519 -0.027 0.000 1.236 43 W CA 0.707 58.011 57.345 -0.069 0.000 1.306 43 W CB 0.333 29.693 29.460 -0.166 0.000 1.101 43 W HN 0.394 nan 8.180 nan 0.000 0.577 44 D N -2.700 117.823 120.400 0.205 0.000 2.516 44 D HA 0.180 4.830 4.640 0.017 0.000 0.241 44 D C 1.540 177.885 176.300 0.074 0.000 1.246 44 D CA 0.262 54.355 54.000 0.155 0.000 0.808 44 D CB -0.220 40.709 40.800 0.214 0.000 1.147 44 D HN 0.078 nan 8.370 nan 0.000 0.527 45 G N 0.741 109.544 108.800 0.004 0.000 2.166 45 G HA2 -0.341 3.630 3.960 0.017 0.000 0.260 45 G HA3 -0.341 3.630 3.960 0.017 0.000 0.260 45 G C 0.130 174.929 174.900 -0.169 0.000 0.986 45 G CA 0.575 45.614 45.100 -0.103 0.000 0.683 45 G HN 0.467 nan 8.290 nan 0.000 0.527 46 K N -1.156 119.209 120.400 -0.058 0.000 2.095 46 K HA 0.494 4.825 4.320 0.017 0.000 0.252 46 K C -0.309 176.144 176.600 -0.244 0.000 0.977 46 K CA -0.819 55.397 56.287 -0.119 0.000 0.900 46 K CB 0.943 33.424 32.500 -0.032 0.000 1.060 46 K HN 0.171 nan 8.250 nan 0.000 0.449 47 W N 1.179 122.363 121.300 -0.194 0.000 2.365 47 W HA 0.282 4.953 4.660 0.017 0.000 0.316 47 W C -0.500 175.917 176.519 -0.170 0.000 1.164 47 W CA -0.138 57.136 57.345 -0.119 0.000 1.204 47 W CB 0.500 29.845 29.460 -0.192 0.000 1.213 47 W HN 0.391 nan 8.180 nan 0.000 0.539 48 Y N 2.722 123.228 120.300 0.344 0.000 2.477 48 Y HA 0.384 4.945 4.550 0.017 0.000 0.347 48 Y C -2.036 173.895 175.900 0.052 0.000 0.981 48 Y CA -2.973 55.257 58.100 0.217 0.000 1.033 48 Y CB 1.531 39.877 38.460 -0.189 0.000 1.245 48 Y HN 0.130 nan 8.280 nan 0.000 0.455 49 P HA 0.011 nan 4.420 nan 0.000 0.269 49 P C 0.555 177.910 177.300 0.092 0.000 1.209 49 P CA 0.101 63.020 63.100 -0.302 0.000 0.776 49 P CB 0.870 32.391 31.700 -0.297 0.000 0.876 50 E N 2.481 122.697 120.200 0.027 0.000 2.150 50 E HA -0.139 4.221 4.350 0.017 0.000 0.193 50 E C -0.161 176.673 176.600 0.390 0.000 0.985 50 E CA 1.037 57.568 56.400 0.219 0.000 0.814 50 E CB 0.158 29.994 29.700 0.228 0.000 0.752 50 E HN 0.389 nan 8.360 nan 0.000 0.466 51 K N 0.396 120.965 120.400 0.281 0.000 2.183 51 K HA 0.092 4.422 4.320 0.017 0.000 0.274 51 K C 0.242 177.001 176.600 0.265 0.000 1.009 51 K CA -0.528 55.926 56.287 0.279 0.000 0.888 51 K CB 0.948 33.527 32.500 0.133 0.000 1.078 51 K HN -0.015 nan 8.250 nan 0.000 0.459 52 F N 2.751 122.714 119.950 0.021 0.000 2.202 52 F HA -0.245 4.292 4.527 0.017 0.000 0.301 52 F C 2.179 177.923 175.800 -0.093 0.000 1.082 52 F CA 1.928 59.714 58.000 -0.357 0.000 1.313 52 F CB -0.272 38.558 39.000 -0.283 0.000 1.024 52 F HN 0.639 nan 8.300 nan 0.000 0.495 53 S N -0.657 115.031 115.700 -0.020 0.000 2.383 53 S HA -0.227 4.253 4.470 0.017 0.000 0.229 53 S C 1.807 176.328 174.600 -0.131 0.000 1.030 53 S CA 1.563 59.707 58.200 -0.093 0.000 1.002 53 S CB -0.731 62.468 63.200 -0.001 0.000 0.829 53 S HN 0.442 nan 8.310 nan 0.000 0.467 54 D N 0.127 120.471 120.400 -0.093 0.000 2.149 54 D HA -0.021 4.629 4.640 0.017 0.000 0.201 54 D C 1.647 177.852 176.300 -0.159 0.000 0.972 54 D CA 1.012 54.935 54.000 -0.127 0.000 0.835 54 D CB -0.438 40.269 40.800 -0.156 0.000 0.966 54 D HN 0.549 nan 8.370 nan 0.000 0.476 55 Y N 1.873 122.021 120.300 -0.254 0.000 2.128 55 Y HA -0.196 4.365 4.550 0.017 0.000 0.284 55 Y C 2.198 177.929 175.900 -0.282 0.000 1.154 55 Y CA 1.408 59.371 58.100 -0.228 0.000 1.149 55 Y CB -0.433 37.889 38.460 -0.231 0.000 0.976 55 Y HN -0.106 nan 8.280 nan 0.000 0.505 56 L N -0.283 120.721 121.223 -0.366 0.000 2.056 56 L HA -0.194 4.157 4.340 0.017 0.000 0.207 56 L C 2.772 179.537 176.870 -0.175 0.000 1.078 56 L CA 1.549 56.240 54.840 -0.249 0.000 0.749 56 L CB -0.616 41.253 42.059 -0.317 0.000 0.901 56 L HN 0.135 nan 8.230 nan 0.000 0.433 57 R N 0.747 121.138 120.500 -0.181 0.000 2.105 57 R HA -0.173 4.178 4.340 0.017 0.000 0.239 57 R C 2.118 178.322 176.300 -0.160 0.000 1.135 57 R CA 1.370 57.392 56.100 -0.131 0.000 0.967 57 R CB -0.225 30.010 30.300 -0.108 0.000 0.861 57 R HN 0.356 nan 8.270 nan 0.000 0.442 58 L N 0.467 121.540 121.223 -0.251 0.000 2.622 58 L HA -0.026 4.324 4.340 0.017 0.000 0.233 58 L C 0.435 177.113 176.870 -0.320 0.000 1.156 58 L CA 0.058 54.740 54.840 -0.262 0.000 0.866 58 L CB -0.336 41.567 42.059 -0.261 0.000 0.980 58 L HN 0.165 nan 8.230 nan 0.000 0.448 59 H N 1.740 120.685 119.070 -0.207 0.000 2.548 59 H HA 0.178 4.745 4.556 0.018 0.000 0.331 59 H C -0.025 175.203 175.328 -0.165 0.000 1.093 59 H CA -0.492 55.441 56.048 -0.191 0.000 1.367 59 H CB 0.998 30.628 29.762 -0.220 0.000 1.455 59 H HN 0.138 nan 8.280 nan 0.000 0.519 60 K N 3.101 123.499 120.400 -0.004 0.000 2.297 60 K HA 0.271 4.602 4.320 0.017 0.000 0.286 60 K C -0.493 176.023 176.600 -0.140 0.000 1.053 60 K CA -0.414 55.824 56.287 -0.081 0.000 0.940 60 K CB 0.703 33.163 32.500 -0.068 0.000 1.019 60 K HN 0.266 nan 8.250 nan 0.000 0.475 61 I N 4.508 124.941 120.570 -0.228 0.000 2.330 61 I HA 0.203 4.383 4.170 0.017 0.000 0.286 61 I C -0.734 175.220 176.117 -0.271 0.000 1.025 61 I CA -0.853 60.237 61.300 -0.350 0.000 1.197 61 I CB 0.974 38.567 38.000 -0.679 0.000 1.358 61 I HN 0.476 nan 8.210 nan 0.000 0.467 62 V N 7.062 126.854 119.914 -0.204 0.000 2.577 62 V HA 0.361 4.491 4.120 0.017 0.000 0.303 62 V C 0.271 176.285 176.094 -0.133 0.000 1.042 62 V CA -1.010 61.195 62.300 -0.158 0.000 0.872 62 V CB 2.478 34.219 31.823 -0.136 0.000 0.998 62 V HN 0.588 nan 8.190 nan 0.000 0.423 63 K N 3.543 123.876 120.400 -0.112 0.000 2.126 63 K HA 0.510 4.840 4.320 0.017 0.000 0.257 63 K C -0.485 176.069 176.600 -0.076 0.000 1.007 63 K CA -0.785 55.455 56.287 -0.078 0.000 0.928 63 K CB 1.070 33.538 32.500 -0.053 0.000 1.013 63 K HN 0.395 nan 8.250 nan 0.000 0.473 64 I N 4.021 124.556 120.570 -0.058 0.000 2.347 64 I HA 0.101 4.282 4.170 0.017 0.000 0.294 64 I C -1.960 174.133 176.117 -0.040 0.000 1.090 64 I CA -2.302 58.964 61.300 -0.058 0.000 1.314 64 I CB -0.205 37.774 38.000 -0.035 0.000 1.423 64 I HN 0.277 nan 8.210 nan 0.000 0.503 65 P HA 0.008 nan 4.420 nan 0.000 0.262 65 P C -0.071 177.222 177.300 -0.012 0.000 1.182 65 P CA 0.252 63.333 63.100 -0.031 0.000 0.761 65 P CB 0.329 32.005 31.700 -0.041 0.000 0.795 66 N N 2.945 121.641 118.700 -0.007 0.000 2.457 66 N HA 0.234 4.985 4.740 0.017 0.000 0.250 66 N C -0.865 174.648 175.510 0.005 0.000 0.982 66 N CA -0.531 52.517 53.050 -0.003 0.000 0.941 66 N CB 0.091 38.576 38.487 -0.003 0.000 1.120 66 N HN 0.284 nan 8.380 nan 0.000 0.505 67 N N 1.626 120.332 118.700 0.009 0.000 2.558 67 N HA 0.117 4.868 4.740 0.017 0.000 0.285 67 N C -1.124 174.401 175.510 0.025 0.000 1.112 67 N CA -0.623 52.456 53.050 0.049 0.000 0.857 67 N CB 1.253 39.793 38.487 0.089 0.000 1.376 67 N HN 0.340 nan 8.380 nan 0.000 0.526 68 S N 1.248 116.962 115.700 0.024 0.000 2.754 68 S HA 0.318 4.799 4.470 0.017 0.000 0.247 68 S C -0.319 174.406 174.600 0.209 0.000 1.031 68 S CA -0.458 57.711 58.200 -0.053 0.000 1.014 68 S CB 0.186 63.333 63.200 -0.089 0.000 0.918 68 S HN 0.480 nan 8.310 nan 0.000 0.519 69 D N 1.144 121.721 120.400 0.295 0.000 2.480 69 D HA 0.177 4.828 4.640 0.017 0.000 0.243 69 D C -0.182 176.219 176.300 0.168 0.000 1.120 69 D CA 0.144 54.280 54.000 0.227 0.000 0.835 69 D CB 0.597 41.463 40.800 0.110 0.000 1.204 69 D HN 0.342 nan 8.370 nan 0.000 0.513 70 K N 2.437 122.947 120.400 0.184 0.000 2.530 70 K HA 0.222 4.553 4.320 0.017 0.000 0.230 70 K C -2.000 174.450 176.600 -0.249 0.000 1.002 70 K CA -1.466 54.812 56.287 -0.014 0.000 1.014 70 K CB 2.736 35.245 32.500 0.014 0.000 1.286 70 K HN -0.139 nan 8.250 nan 0.000 0.480 71 P HA -0.209 nan 4.420 nan 0.000 0.222 71 P C 0.768 177.873 177.300 -0.326 0.000 1.147 71 P CA 1.108 63.620 63.100 -0.979 0.000 0.790 71 P CB 0.377 31.587 31.700 -0.817 0.000 0.780 72 E N 0.742 120.833 120.200 -0.182 0.000 2.338 72 E HA -0.115 4.245 4.350 0.017 0.000 0.197 72 E C 1.019 177.603 176.600 -0.025 0.000 1.007 72 E CA 0.641 57.006 56.400 -0.058 0.000 0.849 72 E CB -0.872 28.798 29.700 -0.050 0.000 0.774 72 E HN 0.373 nan 8.360 nan 0.000 0.506 73 L N 2.316 123.493 121.223 -0.077 0.000 2.956 73 L HA 0.250 4.601 4.340 0.017 0.000 0.232 73 L C 0.911 177.699 176.870 -0.137 0.000 1.291 73 L CA -0.682 54.072 54.840 -0.144 0.000 1.122 73 L CB -0.484 41.533 42.059 -0.070 0.000 1.461 73 L HN -0.026 nan 8.230 nan 0.000 0.470 74 F N -0.809 119.066 119.950 -0.125 0.000 2.236 74 F HA -0.228 4.309 4.527 0.017 0.000 0.302 74 F C 2.009 177.753 175.800 -0.094 0.000 1.073 74 F CA 1.000 58.912 58.000 -0.148 0.000 1.336 74 F CB -0.579 38.142 39.000 -0.465 0.000 1.040 74 F HN 0.254 nan 8.300 nan 0.000 0.507 75 Q N 0.405 119.717 119.800 -0.814 0.000 2.224 75 Q HA -0.097 4.253 4.340 0.017 0.000 0.203 75 Q C 1.757 177.887 176.000 0.217 0.000 0.970 75 Q CA 2.002 57.697 55.803 -0.181 0.000 0.865 75 Q CB -0.236 28.297 28.738 -0.341 0.000 0.922 75 Q HN 0.720 nan 8.270 nan 0.000 0.445 76 T N -4.327 110.273 114.554 0.076 0.000 3.040 76 T HA 0.077 4.438 4.350 0.017 0.000 0.266 76 T C -0.072 174.716 174.700 0.148 0.000 1.005 76 T CA -0.495 61.670 62.100 0.108 0.000 0.906 76 T CB -0.065 68.815 68.868 0.020 0.000 1.082 76 T HN 0.102 nan 8.240 nan 0.000 0.531 77 Y N 3.016 123.360 120.300 0.074 0.000 2.359 77 Y HA 0.502 5.064 4.550 0.020 0.000 0.330 77 Y C -0.188 175.789 175.900 0.128 0.000 1.143 77 Y CA -0.529 57.622 58.100 0.086 0.000 1.318 77 Y CB 0.555 39.061 38.460 0.077 0.000 1.234 77 Y HN -0.036 nan 8.280 nan 0.000 0.522 78 K N 5.206 125.105 120.400 -0.835 0.000 2.615 78 K HA 0.080 4.411 4.320 0.017 0.000 0.249 78 K C -1.733 174.361 176.600 -0.843 0.000 0.977 78 K CA -0.792 55.149 56.287 -0.578 0.000 0.833 78 K CB 1.748 34.114 32.500 -0.223 0.000 1.208 78 K HN 0.614 nan 8.250 nan 0.000 0.443 79 D N 3.489 123.526 120.400 -0.605 0.000 2.608 79 D HA 0.022 4.673 4.640 0.017 0.000 0.224 79 D C 1.066 177.304 176.300 -0.104 0.000 1.123 79 D CA 0.126 53.973 54.000 -0.255 0.000 1.030 79 D CB 0.408 41.271 40.800 0.105 0.000 1.093 79 D HN 0.423 nan 8.370 nan 0.000 0.497 80 K N 0.472 120.797 120.400 -0.124 0.000 2.186 80 K HA -0.020 4.310 4.320 0.017 0.000 0.202 80 K C 1.281 177.865 176.600 -0.027 0.000 1.052 80 K CA 0.431 56.681 56.287 -0.063 0.000 0.965 80 K CB -0.068 32.392 32.500 -0.066 0.000 0.746 80 K HN 0.138 nan 8.250 nan 0.000 0.457 81 N N 1.215 119.905 118.700 -0.016 0.000 2.205 81 N HA -0.174 4.576 4.740 0.017 0.000 0.186 81 N C 0.204 175.723 175.510 0.015 0.000 1.015 81 N CA 0.853 53.907 53.050 0.006 0.000 0.862 81 N CB -0.177 38.324 38.487 0.023 0.000 0.986 81 N HN 0.205 nan 8.380 nan 0.000 0.429 82 N N 1.449 120.164 118.700 0.025 0.000 2.602 82 N HA 0.070 4.821 4.740 0.017 0.000 0.238 82 N C 0.238 175.759 175.510 0.018 0.000 1.084 82 N CA -0.064 53.005 53.050 0.030 0.000 0.952 82 N CB 0.457 38.976 38.487 0.054 0.000 1.244 82 N HN -0.035 nan 8.380 nan 0.000 0.512 83 K N 1.401 121.805 120.400 0.007 0.000 2.286 83 K HA -0.206 4.125 4.320 0.017 0.000 0.203 83 K C 1.646 178.245 176.600 -0.002 0.000 1.045 83 K CA 0.771 57.056 56.287 -0.003 0.000 0.935 83 K CB 0.099 32.593 32.500 -0.010 0.000 0.737 83 K HN 0.510 nan 8.250 nan 0.000 0.460 84 R N 0.916 121.420 120.500 0.008 0.000 2.081 84 R HA -0.128 4.223 4.340 0.017 0.000 0.235 84 R C 2.156 178.466 176.300 0.017 0.000 1.131 84 R CA 2.042 58.147 56.100 0.009 0.000 0.960 84 R CB -0.143 30.167 30.300 0.016 0.000 0.856 84 R HN 0.223 nan 8.270 nan 0.000 0.436 85 S N 0.240 115.957 115.700 0.029 0.000 2.561 85 S HA 0.075 4.556 4.470 0.017 0.000 0.225 85 S C 0.524 175.145 174.600 0.035 0.000 0.977 85 S CA -0.099 58.126 58.200 0.041 0.000 0.926 85 S CB -0.020 63.217 63.200 0.061 0.000 0.769 85 S HN 0.095 nan 8.310 nan 0.000 0.533 86 R N 1.263 121.774 120.500 0.019 0.000 2.490 86 R HA 0.238 4.589 4.340 0.017 0.000 0.278 86 R C -0.783 175.536 176.300 0.031 0.000 1.069 86 R CA -0.764 55.345 56.100 0.016 0.000 1.080 86 R CB -0.009 30.286 30.300 -0.008 0.000 1.030 86 R HN 0.429 nan 8.270 nan 0.000 0.491 87 Y N 3.566 123.814 120.300 -0.086 0.000 2.624 87 Y HA 0.059 4.619 4.550 0.015 0.000 0.354 87 Y C 0.469 176.320 175.900 -0.081 0.000 1.051 87 Y CA 0.090 58.135 58.100 -0.092 0.000 1.377 87 Y CB 0.010 38.379 38.460 -0.152 0.000 1.168 87 Y HN 0.693 nan 8.280 nan 0.000 0.525 88 M N 5.780 125.113 119.600 -0.444 0.000 2.350 88 M HA -0.281 4.209 4.480 0.017 0.000 0.190 88 M C 1.183 177.367 176.300 -0.193 0.000 0.710 88 M CA 1.181 56.251 55.300 -0.383 0.000 0.495 88 M CB -1.707 30.533 32.600 -0.600 0.000 1.136 88 M HN 1.098 nan 8.290 nan 0.000 0.901 89 G N 0.065 108.797 108.800 -0.114 0.000 2.205 89 G HA2 -0.298 3.672 3.960 0.017 0.000 0.269 89 G HA3 -0.298 3.672 3.960 0.017 0.000 0.269 89 G C 0.107 174.979 174.900 -0.046 0.000 0.977 89 G CA 0.642 45.703 45.100 -0.064 0.000 0.652 89 G HN 0.601 nan 8.290 nan 0.000 0.539 90 L N 0.676 121.871 121.223 -0.047 0.000 2.385 90 L HA 0.204 4.555 4.340 0.017 0.000 0.281 90 L C -0.460 176.391 176.870 -0.032 0.000 1.106 90 L CA -1.747 53.076 54.840 -0.029 0.000 0.856 90 L CB 1.066 43.115 42.059 -0.017 0.000 1.186 90 L HN -0.064 nan 8.230 nan 0.000 0.453 91 P HA -0.186 nan 4.420 nan 0.000 0.216 91 P C 0.774 178.048 177.300 -0.045 0.000 1.157 91 P CA 1.398 64.480 63.100 -0.032 0.000 0.880 91 P CB 0.157 31.844 31.700 -0.022 0.000 0.791 92 N N -1.173 117.497 118.700 -0.050 0.000 2.463 92 N HA 0.032 4.782 4.740 0.017 0.000 0.181 92 N C 0.425 175.873 175.510 -0.102 0.000 1.078 92 N CA 0.542 53.556 53.050 -0.061 0.000 0.902 92 N CB 0.076 38.538 38.487 -0.040 0.000 0.970 92 N HN 0.249 nan 8.380 nan 0.000 0.451 93 L N 1.077 122.221 121.223 -0.131 0.000 2.307 93 L HA 0.341 4.691 4.340 0.017 0.000 0.284 93 L C 0.442 177.264 176.870 -0.081 0.000 1.023 93 L CA -0.648 54.075 54.840 -0.194 0.000 0.810 93 L CB 1.979 43.830 42.059 -0.346 0.000 1.231 93 L HN -0.172 nan 8.230 nan 0.000 0.423 94 K N 3.325 123.675 120.400 -0.083 0.000 2.143 94 K HA 0.335 4.666 4.320 0.017 0.000 0.272 94 K C -0.211 176.397 176.600 0.012 0.000 1.001 94 K CA -0.661 55.619 56.287 -0.013 0.000 0.915 94 K CB 1.340 33.843 32.500 0.005 0.000 1.047 94 K HN 0.519 nan 8.250 nan 0.000 0.458 95 R N 2.061 122.600 120.500 0.065 0.000 2.582 95 R HA 0.294 4.644 4.340 0.017 0.000 0.271 95 R C -0.614 175.720 176.300 0.057 0.000 1.078 95 R CA -0.214 55.951 56.100 0.109 0.000 1.127 95 R CB 0.932 31.288 30.300 0.093 0.000 1.038 95 R HN 0.719 nan 8.270 nan 0.000 0.500 96 A N 2.219 125.079 122.820 0.067 0.000 2.296 96 A HA 0.176 4.507 4.320 0.017 0.000 0.264 96 A C -0.063 177.530 177.584 0.014 0.000 1.097 96 A CA -0.282 51.770 52.037 0.024 0.000 0.811 96 A CB 0.205 19.222 19.000 0.028 0.000 1.072 96 A HN 1.033 nan 8.150 nan 0.000 0.495 97 N N -1.238 117.455 118.700 -0.011 0.000 2.678 97 N HA -0.161 4.589 4.740 0.017 0.000 0.249 97 N C -0.525 174.974 175.510 -0.018 0.000 1.119 97 N CA 1.219 54.256 53.050 -0.022 0.000 0.718 97 N CB -1.174 37.305 38.487 -0.013 0.000 1.060 97 N HN 0.632 nan 8.380 nan 0.000 0.552 98 I N 0.650 121.213 120.570 -0.011 0.000 2.278 98 I HA 0.044 4.224 4.170 0.017 0.000 0.296 98 I C 0.902 177.010 176.117 -0.015 0.000 1.121 98 I CA -0.629 60.671 61.300 0.000 0.000 1.267 98 I CB 0.461 38.476 38.000 0.026 0.000 1.447 98 I HN -0.170 nan 8.210 nan 0.000 0.509 99 K N 4.836 125.220 120.400 -0.026 0.000 2.466 99 K HA 0.068 4.399 4.320 0.017 0.000 0.278 99 K C -0.406 176.181 176.600 -0.022 0.000 1.048 99 K CA 0.770 57.031 56.287 -0.044 0.000 1.088 99 K CB 0.219 32.696 32.500 -0.039 0.000 0.884 99 K HN 0.519 nan 8.250 nan 0.000 0.478 100 T N 4.102 118.630 114.554 -0.043 0.000 2.906 100 T HA 0.276 4.637 4.350 0.017 0.000 0.295 100 T C -1.154 173.551 174.700 0.008 0.000 1.075 100 T CA -0.728 61.386 62.100 0.023 0.000 1.005 100 T CB 1.526 70.460 68.868 0.109 0.000 1.136 100 T HN 0.558 nan 8.240 nan 0.000 0.498 101 Q N 0.821 120.684 119.800 0.104 0.000 2.293 101 Q HA 0.421 4.771 4.340 0.017 0.000 0.261 101 Q C -1.594 174.590 176.000 0.305 0.000 0.960 101 Q CA -0.691 55.180 55.803 0.113 0.000 0.882 101 Q CB 1.057 29.833 28.738 0.064 0.000 1.275 101 Q HN 0.543 nan 8.270 nan 0.000 0.445 102 W N 1.174 122.422 121.300 -0.087 0.000 2.736 102 W HA 0.422 5.092 4.660 0.016 0.000 0.355 102 W C 0.149 176.593 176.519 -0.125 0.000 1.102 102 W CA -0.588 56.683 57.345 -0.123 0.000 1.164 102 W CB 1.518 30.898 29.460 -0.133 0.000 1.422 102 W HN 0.627 nan 8.180 nan 0.000 0.572 103 T N -1.408 113.144 114.554 -0.004 0.000 2.923 103 T HA 0.409 4.769 4.350 0.017 0.000 0.281 103 T C 0.941 175.621 174.700 -0.033 0.000 0.995 103 T CA -0.474 61.593 62.100 -0.054 0.000 0.985 103 T CB 1.849 70.632 68.868 -0.142 0.000 1.114 103 T HN 0.294 nan 8.240 nan 0.000 0.548 104 R N 0.369 120.859 120.500 -0.016 0.000 2.073 104 R HA -0.026 4.324 4.340 0.017 0.000 0.234 104 R C 2.332 178.633 176.300 0.002 0.000 1.134 104 R CA 1.924 58.035 56.100 0.017 0.000 0.952 104 R CB -0.841 29.471 30.300 0.021 0.000 0.850 104 R HN 0.873 nan 8.270 nan 0.000 0.433 105 E N -0.456 119.718 120.200 -0.043 0.000 2.160 105 E HA -0.217 4.143 4.350 0.017 0.000 0.195 105 E C 1.971 178.490 176.600 -0.134 0.000 0.991 105 E CA 1.565 57.953 56.400 -0.019 0.000 0.810 105 E CB -0.136 29.590 29.700 0.045 0.000 0.742 105 E HN 0.408 nan 8.360 nan 0.000 0.466 106 M N 0.149 119.457 119.600 -0.487 0.000 2.175 106 M HA -0.130 4.360 4.480 0.017 0.000 0.264 106 M C 2.384 178.600 176.300 -0.139 0.000 1.063 106 M CA 0.979 55.739 55.300 -0.902 0.000 1.119 106 M CB -0.035 31.697 32.600 -1.448 0.000 1.377 106 M HN -0.011 nan 8.290 nan 0.000 0.415 107 V N 0.222 120.244 119.914 0.180 0.000 2.358 107 V HA -0.199 3.932 4.120 0.017 0.000 0.246 107 V C 2.334 178.681 176.094 0.421 0.000 1.047 107 V CA 1.574 64.150 62.300 0.460 0.000 1.035 107 V CB -0.642 31.365 31.823 0.307 0.000 0.658 107 V HN 0.394 nan 8.190 nan 0.000 0.452 108 E N 0.013 120.370 120.200 0.262 0.000 2.106 108 E HA -0.220 4.140 4.350 0.017 0.000 0.192 108 E C 2.195 178.969 176.600 0.291 0.000 0.984 108 E CA 1.258 57.799 56.400 0.236 0.000 0.806 108 E CB -0.141 29.649 29.700 0.150 0.000 0.750 108 E HN 0.676 nan 8.360 nan 0.000 0.458 109 E N -0.029 120.387 120.200 0.361 0.000 2.152 109 E HA -0.150 4.211 4.350 0.017 0.000 0.192 109 E C 1.779 178.739 176.600 0.600 0.000 0.983 109 E CA 0.899 57.597 56.400 0.497 0.000 0.818 109 E CB -0.391 29.699 29.700 0.650 0.000 0.758 109 E HN 0.310 nan 8.360 nan 0.000 0.467 110 W N 1.253 122.853 121.300 0.501 0.000 2.381 110 W HA -0.040 4.630 4.660 0.016 0.000 0.301 110 W C 1.749 178.460 176.519 0.321 0.000 1.205 110 W CA 1.662 59.280 57.345 0.455 0.000 1.285 110 W CB 0.056 29.882 29.460 0.610 0.000 1.133 110 W HN -0.043 nan 8.180 nan 0.000 0.521 111 K N 0.205 120.874 120.400 0.448 0.000 2.097 111 K HA -0.190 4.141 4.320 0.017 0.000 0.205 111 K C 2.073 178.665 176.600 -0.013 0.000 1.050 111 K CA 1.459 57.859 56.287 0.187 0.000 0.938 111 K CB -0.319 32.356 32.500 0.292 0.000 0.718 111 K HN 0.081 nan 8.250 nan 0.000 0.442 112 K N 0.785 121.222 120.400 0.063 0.000 2.097 112 K HA -0.151 4.180 4.320 0.017 0.000 0.206 112 K C 2.002 178.594 176.600 -0.013 0.000 1.049 112 K CA 1.459 57.750 56.287 0.007 0.000 0.933 112 K CB -0.065 32.440 32.500 0.007 0.000 0.717 112 K HN 0.149 nan 8.250 nan 0.000 0.442 113 C N 0.427 119.699 119.300 -0.047 0.000 2.466 113 C HA 0.009 4.480 4.460 0.017 0.000 0.278 113 C C 2.724 177.235 174.990 -0.798 0.000 1.288 113 C CA 0.554 59.436 59.018 -0.227 0.000 1.722 113 C CB -0.842 26.743 27.740 -0.258 0.000 2.017 113 C HN 0.561 nan 8.230 nan 0.000 0.488 114 R N 0.989 120.802 120.500 -1.145 0.000 2.105 114 R HA -0.151 4.200 4.340 0.017 0.000 0.239 114 R C 0.985 177.058 176.300 -0.379 0.000 1.135 114 R CA 1.929 57.384 56.100 -1.075 0.000 0.967 114 R CB -0.314 29.511 30.300 -0.792 0.000 0.861 114 R HN 0.517 nan 8.270 nan 0.000 0.442 115 D N -0.521 119.739 120.400 -0.233 0.000 2.349 115 D HA 0.009 4.659 4.640 0.017 0.000 0.214 115 D C -0.381 175.880 176.300 -0.066 0.000 1.063 115 D CA 0.410 54.352 54.000 -0.096 0.000 0.847 115 D CB 0.420 41.188 40.800 -0.054 0.000 0.933 115 D HN 0.138 nan 8.370 nan 0.000 0.513 116 D N 0.929 121.287 120.400 -0.070 0.000 2.363 116 D HA 0.112 4.762 4.640 0.017 0.000 0.258 116 D C 0.971 177.261 176.300 -0.016 0.000 1.259 116 D CA -0.433 53.563 54.000 -0.005 0.000 0.921 116 D CB 0.495 41.333 40.800 0.062 0.000 1.201 116 D HN -0.055 nan 8.370 nan 0.000 0.524 117 I N 2.208 122.672 120.570 -0.177 0.000 2.264 117 I HA -0.234 3.946 4.170 0.017 0.000 0.248 117 I C 1.562 177.671 176.117 -0.012 0.000 1.111 117 I CA 1.085 62.194 61.300 -0.319 0.000 1.382 117 I CB 0.493 38.232 38.000 -0.434 0.000 1.060 117 I HN 0.183 nan 8.210 nan 0.000 0.418 118 V N 0.270 120.199 119.914 0.024 0.000 2.358 118 V HA -0.310 3.821 4.120 0.017 0.000 0.246 118 V C 2.185 178.334 176.094 0.092 0.000 1.047 118 V CA 2.106 64.436 62.300 0.049 0.000 1.035 118 V CB -0.944 30.903 31.823 0.040 0.000 0.658 118 V HN 0.587 nan 8.190 nan 0.000 0.452 119 Y N 0.512 120.838 120.300 0.044 0.000 2.181 119 Y HA -0.290 4.271 4.550 0.018 0.000 0.288 119 Y C 2.229 178.219 175.900 0.150 0.000 1.146 119 Y CA 1.827 59.972 58.100 0.075 0.000 1.164 119 Y CB -0.549 37.960 38.460 0.081 0.000 0.982 119 Y HN 0.292 nan 8.280 nan 0.000 0.515 120 F N 0.690 120.608 119.950 -0.053 0.000 2.134 120 F HA -0.166 4.371 4.527 0.017 0.000 0.299 120 F C 2.267 178.067 175.800 0.000 0.000 1.097 120 F CA 1.889 59.872 58.000 -0.028 0.000 1.264 120 F CB -0.716 38.279 39.000 -0.009 0.000 1.001 120 F HN 0.083 nan 8.300 nan 0.000 0.479 121 A N 0.317 123.057 122.820 -0.133 0.000 1.873 121 A HA -0.181 4.149 4.320 0.017 0.000 0.215 121 A C 2.020 179.458 177.584 -0.242 0.000 1.186 121 A CA 1.790 53.694 52.037 -0.222 0.000 0.616 121 A CB -0.844 18.139 19.000 -0.029 0.000 0.823 121 A HN 0.595 nan 8.150 nan 0.000 0.442 122 E N -0.950 119.131 120.200 -0.198 0.000 2.502 122 E HA -0.005 4.355 4.350 0.017 0.000 0.194 122 E C 1.161 177.585 176.600 -0.293 0.000 1.062 122 E CA 0.958 57.242 56.400 -0.194 0.000 0.867 122 E CB 0.038 29.670 29.700 -0.113 0.000 0.888 122 E HN 0.610 nan 8.360 nan 0.000 0.510 123 T N -0.778 113.508 114.554 -0.446 0.000 3.038 123 T HA 0.039 4.399 4.350 0.017 0.000 0.244 123 T C 0.795 175.020 174.700 -0.793 0.000 1.016 123 T CA 0.360 62.066 62.100 -0.656 0.000 1.098 123 T CB 0.096 68.376 68.868 -0.980 0.000 0.954 123 T HN 0.166 nan 8.240 nan 0.000 0.469 124 Y N 0.206 120.261 120.300 -0.409 0.000 2.500 124 Y HA 0.450 5.010 4.550 0.017 0.000 0.246 124 Y C 0.643 176.333 175.900 -0.351 0.000 1.146 124 Y CA -1.204 56.692 58.100 -0.341 0.000 1.230 124 Y CB 0.267 38.527 38.460 -0.332 0.000 1.214 124 Y HN 0.158 nan 8.280 nan 0.000 0.526 125 C N 0.535 119.674 119.300 -0.268 0.000 2.470 125 C HA 0.952 5.422 4.460 0.017 0.000 0.341 125 C C 0.511 175.432 174.990 -0.115 0.000 1.190 125 C CA -0.719 58.189 59.018 -0.182 0.000 1.904 125 C CB 0.924 28.538 27.740 -0.210 0.000 2.354 125 C HN 0.404 nan 8.230 nan 0.000 0.509 126 A N 1.057 123.843 122.820 -0.057 0.000 2.564 126 A HA 0.999 5.329 4.320 0.017 0.000 0.288 126 A C -1.264 176.317 177.584 -0.004 0.000 1.164 126 A CA -0.449 51.567 52.037 -0.035 0.000 0.712 126 A CB 0.984 19.969 19.000 -0.025 0.000 1.303 126 A HN 1.034 nan 8.150 nan 0.000 0.418 127 I N -3.196 117.381 120.570 0.011 0.000 3.074 127 I HA 0.728 4.909 4.170 0.017 0.000 0.310 127 I C -0.392 175.758 176.117 0.054 0.000 1.153 127 I CA -0.559 60.760 61.300 0.032 0.000 0.993 127 I CB 1.866 39.885 38.000 0.032 0.000 1.237 127 I HN 0.324 nan 8.210 nan 0.000 0.443 128 T N 1.628 116.217 114.554 0.058 0.000 2.743 128 T HA 0.305 4.665 4.350 0.017 0.000 0.293 128 T C -0.696 174.061 174.700 0.096 0.000 0.945 128 T CA 0.105 62.251 62.100 0.076 0.000 1.030 128 T CB -0.271 68.629 68.868 0.053 0.000 0.912 128 T HN 0.663 nan 8.240 nan 0.000 0.483 129 H N 2.861 121.965 119.070 0.055 0.000 2.562 129 H HA 0.346 4.913 4.556 0.017 0.000 0.314 129 H C 1.302 176.661 175.328 0.053 0.000 1.079 129 H CA -0.557 55.537 56.048 0.077 0.000 1.349 129 H CB 0.513 30.364 29.762 0.149 0.000 1.432 129 H HN 0.661 nan 8.280 nan 0.000 0.479 130 I N 2.991 123.453 120.570 -0.180 0.000 2.181 130 I HA -0.388 3.792 4.170 0.017 0.000 0.247 130 I C 0.646 176.774 176.117 0.019 0.000 1.081 130 I CA 2.721 63.973 61.300 -0.080 0.000 1.340 130 I CB 0.120 38.036 38.000 -0.140 0.000 1.036 130 I HN 0.886 nan 8.210 nan 0.000 0.417 131 D N -2.379 118.092 120.400 0.118 0.000 2.766 131 D HA -0.101 4.549 4.640 0.017 0.000 0.284 131 D C 1.841 178.191 176.300 0.083 0.000 1.050 131 D CA 0.055 54.084 54.000 0.048 0.000 0.945 131 D CB -0.658 40.082 40.800 -0.099 0.000 1.272 131 D HN 0.243 nan 8.370 nan 0.000 0.482 132 Y N 1.615 122.059 120.300 0.240 0.000 2.403 132 Y HA 0.218 4.779 4.550 0.017 0.000 0.291 132 Y C 1.882 177.798 175.900 0.027 0.000 1.143 132 Y CA 1.027 59.115 58.100 -0.021 0.000 1.257 132 Y CB -0.485 37.743 38.460 -0.387 0.000 0.984 132 Y HN 0.324 nan 8.280 nan 0.000 0.550 133 G N -0.643 108.310 108.800 0.255 0.000 2.545 133 G HA2 -0.224 3.746 3.960 0.017 0.000 0.216 133 G HA3 -0.224 3.746 3.960 0.017 0.000 0.216 133 G C -0.944 174.044 174.900 0.146 0.000 1.314 133 G CA -0.646 44.549 45.100 0.158 0.000 0.906 133 G HN -0.017 nan 8.290 nan 0.000 0.563 134 V N 1.817 121.782 119.914 0.085 0.000 2.421 134 V HA 0.443 4.574 4.120 0.017 0.000 0.271 134 V C 1.130 177.243 176.094 0.031 0.000 1.031 134 V CA 1.117 63.452 62.300 0.059 0.000 1.032 134 V CB -0.512 31.335 31.823 0.038 0.000 1.009 134 V HN 0.978 nan 8.190 nan 0.000 0.477 135 I N 1.971 122.556 120.570 0.024 0.000 3.002 135 I HA 0.651 4.832 4.170 0.017 0.000 0.310 135 I C -0.141 175.949 176.117 -0.045 0.000 1.087 135 I CA -1.435 59.849 61.300 -0.027 0.000 1.017 135 I CB 1.995 39.962 38.000 -0.054 0.000 1.226 135 I HN 0.255 nan 8.210 nan 0.000 0.443 136 K N 2.117 122.467 120.400 -0.084 0.000 2.448 136 K HA 0.212 4.543 4.320 0.017 0.000 0.278 136 K C -0.416 176.132 176.600 -0.086 0.000 1.009 136 K CA -0.286 55.938 56.287 -0.106 0.000 0.995 136 K CB 1.460 33.872 32.500 -0.146 0.000 0.917 136 K HN 0.462 nan 8.250 nan 0.000 0.481 137 V N 3.702 123.565 119.914 -0.083 0.000 2.614 137 V HA -0.011 4.120 4.120 0.017 0.000 0.291 137 V C -0.312 175.741 176.094 -0.069 0.000 1.049 137 V CA 0.035 62.298 62.300 -0.063 0.000 1.038 137 V CB 1.017 32.808 31.823 -0.054 0.000 0.980 137 V HN 0.663 nan 8.190 nan 0.000 0.481 138 Q N 6.144 125.911 119.800 -0.055 0.000 2.400 138 Q HA 0.438 4.788 4.340 0.017 0.000 0.255 138 Q C -0.775 175.207 176.000 -0.030 0.000 1.008 138 Q CA -0.415 55.366 55.803 -0.037 0.000 0.841 138 Q CB 1.556 30.278 28.738 -0.026 0.000 1.220 138 Q HN 0.710 nan 8.270 nan 0.000 0.474 139 L N 2.803 124.006 121.223 -0.033 0.000 2.485 139 L HA 0.157 4.508 4.340 0.017 0.000 0.275 139 L C 0.695 177.551 176.870 -0.023 0.000 1.207 139 L CA 0.182 54.990 54.840 -0.052 0.000 0.855 139 L CB 0.141 42.157 42.059 -0.071 0.000 1.114 139 L HN 0.403 nan 8.230 nan 0.000 0.485 140 R N 1.417 121.885 120.500 -0.055 0.000 2.615 140 R HA 0.023 4.374 4.340 0.017 0.000 0.270 140 R C 0.646 176.943 176.300 -0.005 0.000 1.081 140 R CA -0.772 55.348 56.100 0.032 0.000 1.154 140 R CB 0.561 30.908 30.300 0.077 0.000 1.063 140 R HN 0.564 nan 8.270 nan 0.000 0.519 141 D N 1.104 121.576 120.400 0.120 0.000 2.133 141 D HA -0.230 4.421 4.640 0.017 0.000 0.195 141 D C 1.750 178.113 176.300 0.105 0.000 0.997 141 D CA 1.819 55.892 54.000 0.120 0.000 0.840 141 D CB -0.230 40.683 40.800 0.188 0.000 0.947 141 D HN 0.656 nan 8.370 nan 0.000 0.452 142 Y N 1.037 121.417 120.300 0.133 0.000 2.293 142 Y HA -0.082 4.478 4.550 0.017 0.000 0.291 142 Y C 2.089 178.056 175.900 0.111 0.000 1.137 142 Y CA 1.155 59.366 58.100 0.184 0.000 1.202 142 Y CB -0.733 37.838 38.460 0.185 0.000 0.990 142 Y HN -0.051 nan 8.280 nan 0.000 0.537 143 Q N 0.585 119.807 119.800 -0.965 0.000 2.079 143 Q HA -0.161 4.189 4.340 0.017 0.000 0.200 143 Q C 2.431 178.247 176.000 -0.307 0.000 0.974 143 Q CA 1.579 56.938 55.803 -0.741 0.000 0.840 143 Q CB -0.256 28.105 28.738 -0.628 0.000 0.898 143 Q HN 0.601 nan 8.270 nan 0.000 0.430 144 R N 0.917 121.302 120.500 -0.192 0.000 2.081 144 R HA -0.172 4.179 4.340 0.017 0.000 0.235 144 R C 1.269 177.516 176.300 -0.089 0.000 1.131 144 R CA 1.851 57.894 56.100 -0.094 0.000 0.960 144 R CB -0.025 30.255 30.300 -0.033 0.000 0.856 144 R HN 0.207 nan 8.270 nan 0.000 0.436 145 D N 0.456 120.817 120.400 -0.065 0.000 2.144 145 D HA -0.202 4.449 4.640 0.017 0.000 0.200 145 D C 1.898 178.027 176.300 -0.285 0.000 0.978 145 D CA 1.307 55.267 54.000 -0.067 0.000 0.833 145 D CB -0.195 40.671 40.800 0.109 0.000 0.961 145 D HN 0.335 nan 8.370 nan 0.000 0.470 146 M N 0.270 119.603 119.600 -0.445 0.000 2.117 146 M HA -0.119 4.372 4.480 0.017 0.000 0.262 146 M C 2.139 178.218 176.300 -0.368 0.000 1.065 146 M CA 1.057 55.982 55.300 -0.625 0.000 1.114 146 M CB 0.048 32.394 32.600 -0.423 0.000 1.361 146 M HN -0.035 nan 8.290 nan 0.000 0.408 147 L N -0.099 120.981 121.223 -0.237 0.000 2.046 147 L HA -0.267 4.084 4.340 0.017 0.000 0.208 147 L C 2.387 179.192 176.870 -0.108 0.000 1.077 147 L CA 1.502 56.256 54.840 -0.143 0.000 0.747 147 L CB -0.520 41.506 42.059 -0.056 0.000 0.896 147 L HN 0.293 nan 8.230 nan 0.000 0.432 148 K N -0.072 120.268 120.400 -0.100 0.000 2.097 148 K HA -0.136 4.194 4.320 0.017 0.000 0.206 148 K C 2.013 178.577 176.600 -0.060 0.000 1.049 148 K CA 1.240 57.494 56.287 -0.055 0.000 0.933 148 K CB -0.104 32.376 32.500 -0.035 0.000 0.717 148 K HN 0.291 nan 8.250 nan 0.000 0.442 149 I N 0.832 121.331 120.570 -0.119 0.000 2.233 149 I HA -0.255 3.926 4.170 0.017 0.000 0.243 149 I C 2.417 178.466 176.117 -0.113 0.000 1.093 149 I CA 1.178 62.422 61.300 -0.095 0.000 1.380 149 I CB -0.222 37.707 38.000 -0.119 0.000 1.067 149 I HN 0.165 nan 8.210 nan 0.000 0.413 150 M N -0.222 119.230 119.600 -0.247 0.000 2.149 150 M HA -0.211 4.280 4.480 0.017 0.000 0.261 150 M C 2.531 178.746 176.300 -0.141 0.000 1.064 150 M CA 1.653 56.712 55.300 -0.402 0.000 1.102 150 M CB -0.455 31.506 32.600 -1.064 0.000 1.369 150 M HN 0.197 nan 8.290 nan 0.000 0.408 151 S N 0.081 115.809 115.700 0.046 0.000 2.377 151 S HA -0.090 4.391 4.470 0.017 0.000 0.223 151 S C 2.005 176.695 174.600 0.151 0.000 1.030 151 S CA 1.596 59.958 58.200 0.271 0.000 0.970 151 S CB -0.121 63.212 63.200 0.222 0.000 0.830 151 S HN 0.600 nan 8.310 nan 0.000 0.473 152 S N 0.112 115.855 115.700 0.070 0.000 2.470 152 S HA 0.219 4.699 4.470 0.017 0.000 0.225 152 S C 0.555 175.183 174.600 0.046 0.000 1.006 152 S CA -0.028 58.206 58.200 0.056 0.000 0.934 152 S CB -0.086 63.135 63.200 0.035 0.000 0.778 152 S HN 0.173 nan 8.310 nan 0.000 0.517 153 K N 1.379 121.798 120.400 0.032 0.000 2.123 153 K HA 0.377 4.707 4.320 0.017 0.000 0.259 153 K C 0.780 177.386 176.600 0.011 0.000 0.960 153 K CA -0.622 55.675 56.287 0.016 0.000 0.872 153 K CB 1.439 33.946 32.500 0.011 0.000 1.079 153 K HN 0.152 nan 8.250 nan 0.000 0.440 154 R N 1.479 121.970 120.500 -0.015 0.000 2.073 154 R HA 0.085 4.436 4.340 0.017 0.000 0.229 154 R C 0.122 176.370 176.300 -0.087 0.000 1.120 154 R CA 1.214 57.296 56.100 -0.030 0.000 0.967 154 R CB 0.331 30.603 30.300 -0.047 0.000 0.862 154 R HN 0.510 nan 8.270 nan 0.000 0.436 155 M N 0.556 120.050 119.600 -0.177 0.000 2.263 155 M HA 0.297 4.787 4.480 0.017 0.000 0.295 155 M C -1.275 174.970 176.300 -0.093 0.000 1.028 155 M CA -0.552 54.550 55.300 -0.330 0.000 0.921 155 M CB 2.625 34.603 32.600 -1.036 0.000 1.601 155 M HN -0.125 nan 8.290 nan 0.000 0.440 156 T N 1.801 116.460 114.554 0.175 0.000 2.886 156 T HA 0.576 4.936 4.350 0.017 0.000 0.292 156 T C -1.402 173.607 174.700 0.515 0.000 1.012 156 T CA -0.665 61.621 62.100 0.311 0.000 0.982 156 T CB 2.609 71.561 68.868 0.140 0.000 1.018 156 T HN 0.526 nan 8.240 nan 0.000 0.451 157 V N 2.772 122.992 119.914 0.509 0.000 2.483 157 V HA 0.576 4.706 4.120 0.017 0.000 0.297 157 V C -1.055 175.379 176.094 0.568 0.000 1.027 157 V CA -0.505 62.084 62.300 0.481 0.000 0.855 157 V CB 0.543 32.581 31.823 0.358 0.000 0.995 157 V HN 1.131 nan 8.190 nan 0.000 0.424 158 C N 5.952 125.536 119.300 0.473 0.000 2.298 158 C HA 0.522 4.993 4.460 0.017 0.000 0.323 158 C C 0.085 175.206 174.990 0.217 0.000 1.284 158 C CA -0.728 58.545 59.018 0.426 0.000 1.577 158 C CB 0.531 28.490 27.740 0.364 0.000 2.249 158 C HN 0.888 nan 8.230 nan 0.000 0.497 159 N N 3.596 122.281 118.700 -0.026 0.000 2.485 159 N HA 0.616 5.366 4.740 0.017 0.000 0.243 159 N C -0.909 174.423 175.510 -0.296 0.000 0.987 159 N CA -0.017 52.811 53.050 -0.370 0.000 0.940 159 N CB 0.208 37.957 38.487 -1.230 0.000 1.122 159 N HN 0.624 nan 8.380 nan 0.000 0.509 160 L N 0.792 121.873 121.223 -0.236 0.000 2.286 160 L HA 0.619 4.969 4.340 0.017 0.000 0.265 160 L C 0.735 177.455 176.870 -0.249 0.000 1.012 160 L CA -1.052 53.661 54.840 -0.213 0.000 0.818 160 L CB 1.688 43.675 42.059 -0.120 0.000 1.337 160 L HN 0.470 nan 8.230 nan 0.000 0.438 161 S N -0.277 115.280 115.700 -0.239 0.000 2.738 161 S HA 0.596 5.077 4.470 0.017 0.000 0.284 161 S C -0.309 174.172 174.600 -0.198 0.000 1.146 161 S CA -0.952 57.110 58.200 -0.230 0.000 0.997 161 S CB 1.276 64.379 63.200 -0.161 0.000 1.081 161 S HN 0.690 nan 8.310 nan 0.000 0.553 162 R N -0.538 119.821 120.500 -0.235 0.000 2.560 162 R HA 0.370 4.721 4.340 0.017 0.000 0.270 162 R C -0.757 175.521 176.300 -0.036 0.000 1.074 162 R CA -0.515 55.485 56.100 -0.168 0.000 1.140 162 R CB -0.293 29.860 30.300 -0.246 0.000 1.073 162 R HN 0.725 nan 8.270 nan 0.000 0.527 163 Q N 0.613 120.405 119.800 -0.013 0.000 2.453 163 Q HA -0.168 4.182 4.340 0.017 0.000 0.330 163 Q C -0.025 175.996 176.000 0.034 0.000 1.417 163 Q CA 0.488 56.314 55.803 0.039 0.000 0.902 163 Q CB -1.218 27.579 28.738 0.098 0.000 1.154 163 Q HN 0.701 nan 8.270 nan 0.000 0.395 164 L N -1.384 119.845 121.223 0.010 0.000 2.664 164 L HA 0.233 4.584 4.340 0.017 0.000 0.233 164 L C 1.335 178.318 176.870 0.188 0.000 1.113 164 L CA 0.526 55.368 54.840 0.003 0.000 0.896 164 L CB 0.474 42.389 42.059 -0.240 0.000 1.163 164 L HN 0.664 nan 8.230 nan 0.000 0.497 165 G N 1.931 110.819 108.800 0.146 0.000 2.171 165 G HA2 -0.332 3.638 3.960 0.017 0.000 0.238 165 G HA3 -0.332 3.638 3.960 0.017 0.000 0.238 165 G C 0.916 175.932 174.900 0.194 0.000 1.039 165 G CA 0.732 45.926 45.100 0.155 0.000 0.759 165 G HN 0.547 nan 8.290 nan 0.000 0.501 166 K N -1.157 119.366 120.400 0.205 0.000 2.211 166 K HA 0.041 4.371 4.320 0.017 0.000 0.203 166 K C 2.087 178.761 176.600 0.124 0.000 1.050 166 K CA 1.958 58.372 56.287 0.211 0.000 0.945 166 K CB -0.371 32.244 32.500 0.192 0.000 0.732 166 K HN 0.198 nan 8.250 nan 0.000 0.451 167 T N 0.753 115.365 114.554 0.097 0.000 2.833 167 T HA -0.114 4.247 4.350 0.017 0.000 0.269 167 T C 1.664 176.399 174.700 0.057 0.000 1.054 167 T CA 1.800 63.944 62.100 0.073 0.000 1.135 167 T CB -0.511 68.396 68.868 0.065 0.000 0.869 167 T HN 0.412 nan 8.240 nan 0.000 0.466 168 T N 1.456 116.046 114.554 0.060 0.000 2.746 168 T HA -0.084 4.277 4.350 0.017 0.000 0.267 168 T C 2.074 176.799 174.700 0.042 0.000 1.039 168 T CA 1.136 63.264 62.100 0.047 0.000 1.142 168 T CB -0.556 68.336 68.868 0.040 0.000 0.866 168 T HN 0.213 nan 8.240 nan 0.000 0.444 169 V N 1.023 120.957 119.914 0.032 0.000 2.453 169 V HA -0.088 4.042 4.120 0.017 0.000 0.247 169 V C 2.427 178.555 176.094 0.056 0.000 1.048 169 V CA 1.317 63.629 62.300 0.020 0.000 1.049 169 V CB -0.417 31.381 31.823 -0.042 0.000 0.672 169 V HN 0.333 nan 8.190 nan 0.000 0.457 170 V N 0.805 120.734 119.914 0.025 0.000 2.295 170 V HA -0.226 3.905 4.120 0.017 0.000 0.246 170 V C 2.874 178.983 176.094 0.025 0.000 1.049 170 V CA 2.188 64.468 62.300 -0.035 0.000 1.024 170 V CB -1.300 30.418 31.823 -0.176 0.000 0.648 170 V HN 0.650 nan 8.190 nan 0.000 0.447 171 A N -0.091 122.749 122.820 0.033 0.000 1.883 171 A HA -0.213 4.118 4.320 0.017 0.000 0.217 171 A C 2.186 179.843 177.584 0.122 0.000 1.186 171 A CA 2.130 54.202 52.037 0.059 0.000 0.624 171 A CB -0.591 18.444 19.000 0.058 0.000 0.822 171 A HN 0.510 nan 8.150 nan 0.000 0.444 172 I N -1.887 118.774 120.570 0.151 0.000 2.226 172 I HA -0.237 3.944 4.170 0.017 0.000 0.245 172 I C 2.367 178.670 176.117 0.311 0.000 1.100 172 I CA 1.642 63.083 61.300 0.234 0.000 1.374 172 I CB -0.349 37.761 38.000 0.183 0.000 1.057 172 I HN 0.468 nan 8.210 nan 0.000 0.413 173 F N 1.675 121.690 119.950 0.108 0.000 2.102 173 F HA -0.203 4.334 4.527 0.017 0.000 0.298 173 F C 2.179 178.074 175.800 0.160 0.000 1.105 173 F CA 1.686 59.748 58.000 0.104 0.000 1.239 173 F CB -0.328 38.668 39.000 -0.006 0.000 0.991 173 F HN -0.120 nan 8.300 nan 0.000 0.474 174 L N -0.162 121.055 121.223 -0.011 0.000 2.056 174 L HA -0.148 4.202 4.340 0.017 0.000 0.207 174 L C 2.821 179.704 176.870 0.022 0.000 1.078 174 L CA 1.082 55.879 54.840 -0.072 0.000 0.749 174 L CB -1.313 40.747 42.059 0.001 0.000 0.901 174 L HN 0.246 nan 8.230 nan 0.000 0.433 175 A N -0.315 122.566 122.820 0.101 0.000 1.908 175 A HA -0.311 4.019 4.320 0.017 0.000 0.218 175 A C 2.121 179.765 177.584 0.100 0.000 1.181 175 A CA 2.094 54.216 52.037 0.143 0.000 0.627 175 A CB -0.882 18.271 19.000 0.254 0.000 0.818 175 A HN 0.530 nan 8.150 nan 0.000 0.445 176 H N -1.984 117.102 119.070 0.026 0.000 2.353 176 H HA -0.135 4.431 4.556 0.017 0.000 0.300 176 H C 1.690 176.979 175.328 -0.064 0.000 1.090 176 H CA 2.045 58.008 56.048 -0.142 0.000 1.327 176 H CB -0.347 29.286 29.762 -0.214 0.000 1.383 176 H HN 0.420 nan 8.280 nan 0.000 0.508 177 F N 0.912 120.700 119.950 -0.271 0.000 2.069 177 F HA -0.204 4.333 4.527 0.016 0.000 0.298 177 F C 2.488 178.162 175.800 -0.209 0.000 1.113 177 F CA 1.914 59.734 58.000 -0.300 0.000 1.214 177 F CB -0.781 37.960 39.000 -0.431 0.000 0.978 177 F HN 0.179 nan 8.300 nan 0.000 0.474 178 V N -2.858 116.961 119.914 -0.158 0.000 3.041 178 V HA -0.150 3.981 4.120 0.017 0.000 0.260 178 V C 2.104 178.037 176.094 -0.268 0.000 1.105 178 V CA 1.466 63.642 62.300 -0.207 0.000 1.125 178 V CB -1.603 30.194 31.823 -0.044 0.000 0.730 178 V HN 0.466 nan 8.190 nan 0.000 0.479 179 C N -0.302 118.786 119.300 -0.354 0.000 2.512 179 C HA 0.341 4.812 4.460 0.017 0.000 0.276 179 C C 1.769 176.231 174.990 -0.880 0.000 1.368 179 C CA 0.321 58.987 59.018 -0.588 0.000 1.755 179 C CB -1.125 26.178 27.740 -0.729 0.000 2.008 179 C HN 0.622 nan 8.230 nan 0.000 0.511 180 F N 0.723 120.378 119.950 -0.491 0.000 2.698 180 F HA 0.333 4.871 4.527 0.018 0.000 0.304 180 F C 0.455 176.050 175.800 -0.342 0.000 1.108 180 F CA -0.019 57.695 58.000 -0.477 0.000 1.263 180 F CB -0.137 38.338 39.000 -0.875 0.000 1.013 180 F HN 0.145 nan 8.300 nan 0.000 0.532 181 N N 1.434 119.974 118.700 -0.266 0.000 2.235 181 N HA 0.260 5.010 4.740 0.017 0.000 0.293 181 N C -1.049 174.321 175.510 -0.232 0.000 1.083 181 N CA -0.671 52.204 53.050 -0.292 0.000 0.801 181 N CB 2.723 40.832 38.487 -0.630 0.000 1.559 181 N HN 0.143 nan 8.380 nan 0.000 0.472 182 K N 0.072 120.388 120.400 -0.140 0.000 2.118 182 K HA 0.355 4.685 4.320 0.017 0.000 0.254 182 K C -0.626 175.920 176.600 -0.090 0.000 0.961 182 K CA -0.397 55.828 56.287 -0.104 0.000 0.876 182 K CB 1.266 33.727 32.500 -0.066 0.000 1.077 182 K HN 0.344 nan 8.250 nan 0.000 0.440 183 D N 0.731 121.092 120.400 -0.066 0.000 2.751 183 D HA -0.120 4.530 4.640 0.017 0.000 0.233 183 D C -0.874 175.418 176.300 -0.015 0.000 1.149 183 D CA 1.121 55.101 54.000 -0.034 0.000 0.682 183 D CB -0.440 40.346 40.800 -0.024 0.000 1.068 183 D HN 0.483 nan 8.370 nan 0.000 0.429 184 K N 0.320 120.699 120.400 -0.035 0.000 2.263 184 K HA 0.616 4.947 4.320 0.017 0.000 0.272 184 K C 0.111 176.789 176.600 0.130 0.000 1.033 184 K CA -0.494 55.816 56.287 0.038 0.000 0.884 184 K CB 1.810 34.240 32.500 -0.116 0.000 1.107 184 K HN 0.136 nan 8.250 nan 0.000 0.460 185 A N 3.373 126.305 122.820 0.186 0.000 2.269 185 A HA 0.445 4.775 4.320 0.017 0.000 0.302 185 A C -0.137 177.680 177.584 0.388 0.000 1.266 185 A CA -0.610 51.570 52.037 0.238 0.000 0.894 185 A CB 0.359 19.458 19.000 0.164 0.000 1.147 185 A HN 0.396 nan 8.150 nan 0.000 0.537 186 V N 2.351 122.485 119.914 0.367 0.000 2.483 186 V HA 0.698 4.828 4.120 0.017 0.000 0.295 186 V C 0.810 177.084 176.094 0.300 0.000 1.035 186 V CA -0.087 62.407 62.300 0.323 0.000 0.896 186 V CB 1.766 33.745 31.823 0.260 0.000 0.986 186 V HN 1.061 nan 8.190 nan 0.000 0.447 187 G N 4.395 113.195 108.800 0.001 0.000 2.478 187 G HA2 0.716 4.686 3.960 0.017 0.000 0.317 187 G HA3 0.716 4.686 3.960 0.017 0.000 0.317 187 G C -0.938 173.920 174.900 -0.069 0.000 1.259 187 G CA -0.524 44.433 45.100 -0.239 0.000 0.933 187 G HN 0.620 nan 8.290 nan 0.000 0.478 188 I N 2.711 123.380 120.570 0.165 0.000 2.312 188 I HA 0.332 4.512 4.170 0.017 0.000 0.290 188 I C -0.273 175.949 176.117 0.175 0.000 1.008 188 I CA -0.420 61.001 61.300 0.202 0.000 1.226 188 I CB 1.441 39.582 38.000 0.236 0.000 1.371 188 I HN 0.087 nan 8.210 nan 0.000 0.468 189 L N 6.351 127.622 121.223 0.080 0.000 2.334 189 L HA 0.915 5.265 4.340 0.017 0.000 0.276 189 L C -0.083 176.818 176.870 0.051 0.000 1.014 189 L CA -0.462 54.434 54.840 0.093 0.000 0.815 189 L CB 1.859 43.969 42.059 0.084 0.000 1.268 189 L HN 0.712 nan 8.230 nan 0.000 0.428 190 A N 0.075 122.954 122.820 0.098 0.000 2.588 190 A HA 0.309 4.640 4.320 0.017 0.000 0.290 190 A C 0.326 178.011 177.584 0.167 0.000 1.136 190 A CA -0.506 51.583 52.037 0.087 0.000 0.681 190 A CB 0.918 19.959 19.000 0.068 0.000 1.282 190 A HN 0.927 nan 8.150 nan 0.000 0.421 191 H N 0.032 119.131 119.070 0.048 0.000 2.265 191 H HA -0.044 4.524 4.556 0.019 0.000 0.295 191 H C -0.044 175.322 175.328 0.062 0.000 1.084 191 H CA 1.610 57.698 56.048 0.066 0.000 1.261 191 H CB 0.013 29.811 29.762 0.059 0.000 1.360 191 H HN 0.305 nan 8.280 nan 0.000 0.487 192 K N -0.143 120.251 120.400 -0.011 0.000 2.164 192 K HA 0.140 4.470 4.320 0.017 0.000 0.258 192 K C 0.960 177.556 176.600 -0.007 0.000 0.951 192 K CA 0.121 56.349 56.287 -0.099 0.000 0.844 192 K CB 1.616 34.007 32.500 -0.181 0.000 1.099 192 K HN 0.419 nan 8.250 nan 0.000 0.435 193 G N 0.911 109.710 108.800 -0.001 0.000 2.432 193 G HA2 -0.261 3.710 3.960 0.017 0.000 0.219 193 G HA3 -0.261 3.710 3.960 0.017 0.000 0.219 193 G C 1.325 176.219 174.900 -0.011 0.000 1.135 193 G CA 1.300 46.406 45.100 0.009 0.000 0.767 193 G HN 0.620 nan 8.290 nan 0.000 0.550 194 S N 0.262 115.949 115.700 -0.022 0.000 2.423 194 S HA -0.038 4.442 4.470 0.017 0.000 0.231 194 S C 2.339 176.932 174.600 -0.011 0.000 1.014 194 S CA 1.325 59.512 58.200 -0.023 0.000 0.965 194 S CB -0.307 62.876 63.200 -0.029 0.000 0.785 194 S HN 0.375 nan 8.310 nan 0.000 0.495 195 M N 1.638 121.236 119.600 -0.004 0.000 2.132 195 M HA -0.008 4.482 4.480 0.017 0.000 0.263 195 M C 2.504 178.825 176.300 0.036 0.000 1.065 195 M CA 1.391 56.700 55.300 0.014 0.000 1.122 195 M CB -0.622 31.990 32.600 0.022 0.000 1.365 195 M HN 0.305 nan 8.290 nan 0.000 0.411 196 S N 0.755 116.479 115.700 0.041 0.000 2.383 196 S HA -0.045 4.436 4.470 0.017 0.000 0.227 196 S C 2.139 176.755 174.600 0.026 0.000 1.026 196 S CA 1.222 59.458 58.200 0.060 0.000 0.981 196 S CB -0.376 62.864 63.200 0.065 0.000 0.818 196 S HN 0.545 nan 8.310 nan 0.000 0.472 197 A N 1.544 124.359 122.820 -0.009 0.000 1.978 197 A HA -0.155 4.175 4.320 0.017 0.000 0.220 197 A C 2.003 179.574 177.584 -0.022 0.000 1.170 197 A CA 1.381 53.397 52.037 -0.035 0.000 0.636 197 A CB -0.448 18.526 19.000 -0.044 0.000 0.810 197 A HN 0.534 nan 8.150 nan 0.000 0.448 198 E N -0.472 119.728 120.200 0.000 0.000 2.072 198 E HA -0.099 4.262 4.350 0.017 0.000 0.191 198 E C 1.995 178.608 176.600 0.021 0.000 0.985 198 E CA 1.175 57.580 56.400 0.008 0.000 0.801 198 E CB -0.204 29.505 29.700 0.015 0.000 0.750 198 E HN 0.414 nan 8.360 nan 0.000 0.452 199 V N 1.577 121.519 119.914 0.048 0.000 2.343 199 V HA -0.241 3.889 4.120 0.017 0.000 0.247 199 V C 2.322 178.433 176.094 0.028 0.000 1.051 199 V CA 1.315 63.656 62.300 0.068 0.000 1.036 199 V CB -0.381 31.534 31.823 0.153 0.000 0.654 199 V HN 0.235 nan 8.190 nan 0.000 0.451 200 L N 0.718 121.944 121.223 0.005 0.000 2.083 200 L HA -0.169 4.181 4.340 0.017 0.000 0.209 200 L C 2.018 178.837 176.870 -0.084 0.000 1.083 200 L CA 2.437 57.248 54.840 -0.048 0.000 0.752 200 L CB -0.859 41.151 42.059 -0.083 0.000 0.899 200 L HN 0.430 nan 8.230 nan 0.000 0.433 201 D N -1.297 119.065 120.400 -0.063 0.000 2.117 201 D HA -0.190 4.460 4.640 0.017 0.000 0.197 201 D C 2.125 178.420 176.300 -0.009 0.000 0.987 201 D CA 0.941 54.909 54.000 -0.055 0.000 0.829 201 D CB 0.094 40.879 40.800 -0.025 0.000 0.961 201 D HN 0.139 nan 8.370 nan 0.000 0.460 202 R N -0.259 120.247 120.500 0.010 0.000 2.096 202 R HA -0.041 4.309 4.340 0.017 0.000 0.235 202 R C 2.302 178.628 176.300 0.043 0.000 1.127 202 R CA 1.251 57.371 56.100 0.034 0.000 0.968 202 R CB -1.140 29.182 30.300 0.037 0.000 0.861 202 R HN 0.297 nan 8.270 nan 0.000 0.440 203 T N 1.453 116.021 114.554 0.024 0.000 2.777 203 T HA -0.060 4.301 4.350 0.017 0.000 0.266 203 T C 1.760 176.494 174.700 0.057 0.000 1.040 203 T CA 1.105 63.229 62.100 0.040 0.000 1.141 203 T CB 0.034 68.911 68.868 0.014 0.000 0.868 203 T HN 0.285 nan 8.240 nan 0.000 0.444 204 K N 1.064 121.459 120.400 -0.008 0.000 2.097 204 K HA -0.089 4.242 4.320 0.017 0.000 0.206 204 K C 2.566 179.322 176.600 0.259 0.000 1.049 204 K CA 1.102 57.413 56.287 0.039 0.000 0.933 204 K CB -0.164 32.165 32.500 -0.286 0.000 0.717 204 K HN 0.445 nan 8.250 nan 0.000 0.442 205 Q N 0.235 120.132 119.800 0.161 0.000 2.084 205 Q HA -0.140 4.210 4.340 0.017 0.000 0.202 205 Q C 2.187 178.275 176.000 0.146 0.000 0.978 205 Q CA 1.496 57.393 55.803 0.157 0.000 0.844 205 Q CB -0.179 28.621 28.738 0.103 0.000 0.898 205 Q HN 0.346 nan 8.270 nan 0.000 0.426 206 A N 0.830 123.732 122.820 0.136 0.000 1.902 206 A HA -0.164 4.167 4.320 0.017 0.000 0.217 206 A C 2.012 179.696 177.584 0.165 0.000 1.181 206 A CA 1.132 53.249 52.037 0.133 0.000 0.623 206 A CB -0.588 18.498 19.000 0.143 0.000 0.818 206 A HN 0.310 nan 8.150 nan 0.000 0.443 207 I N -0.370 120.324 120.570 0.206 0.000 2.361 207 I HA -0.235 3.946 4.170 0.017 0.000 0.251 207 I C 2.362 178.574 176.117 0.157 0.000 1.133 207 I CA 1.332 62.758 61.300 0.211 0.000 1.413 207 I CB -0.400 37.770 38.000 0.282 0.000 1.073 207 I HN 0.422 nan 8.210 nan 0.000 0.424 208 E N 0.716 121.021 120.200 0.175 0.000 2.150 208 E HA -0.152 4.208 4.350 0.017 0.000 0.193 208 E C 2.126 178.759 176.600 0.056 0.000 0.985 208 E CA 0.982 57.429 56.400 0.079 0.000 0.814 208 E CB -0.007 29.764 29.700 0.117 0.000 0.752 208 E HN 0.526 nan 8.360 nan 0.000 0.466 209 L N 0.958 122.228 121.223 0.079 0.000 2.554 209 L HA 0.076 4.427 4.340 0.017 0.000 0.226 209 L C 0.838 177.757 176.870 0.083 0.000 1.137 209 L CA -0.137 54.741 54.840 0.064 0.000 0.863 209 L CB -0.112 41.981 42.059 0.057 0.000 0.985 209 L HN 0.055 nan 8.230 nan 0.000 0.451 210 L N 2.030 123.313 121.223 0.100 0.000 2.456 210 L HA 0.133 4.483 4.340 0.017 0.000 0.272 210 L C -1.758 175.188 176.870 0.127 0.000 1.189 210 L CA -1.585 53.331 54.840 0.127 0.000 0.846 210 L CB 0.075 42.206 42.059 0.120 0.000 1.111 210 L HN -0.151 nan 8.230 nan 0.000 0.475 211 P HA 0.022 nan 4.420 nan 0.000 0.272 211 P C -0.281 177.165 177.300 0.243 0.000 1.240 211 P CA -0.404 62.851 63.100 0.258 0.000 0.791 211 P CB 0.870 32.856 31.700 0.477 0.000 0.978 212 D N 0.656 121.215 120.400 0.265 0.000 2.133 212 D HA -0.196 4.454 4.640 0.017 0.000 0.192 212 D C 1.615 178.138 176.300 0.372 0.000 1.001 212 D CA 1.614 55.776 54.000 0.269 0.000 0.844 212 D CB -0.752 40.226 40.800 0.295 0.000 0.944 212 D HN 0.574 nan 8.370 nan 0.000 0.447 213 F N -0.179 119.920 119.950 0.249 0.000 2.293 213 F HA 0.026 4.563 4.527 0.017 0.000 0.300 213 F C 1.868 177.935 175.800 0.445 0.000 1.086 213 F CA 0.656 58.835 58.000 0.298 0.000 1.375 213 F CB -0.314 38.596 39.000 -0.149 0.000 1.045 213 F HN -0.104 nan 8.300 nan 0.000 0.516 214 L N 0.001 120.999 121.223 -0.374 0.000 2.354 214 L HA 0.117 4.468 4.340 0.017 0.000 0.212 214 L C 1.141 177.934 176.870 -0.128 0.000 1.091 214 L CA 0.120 54.750 54.840 -0.351 0.000 0.828 214 L CB -0.314 41.433 42.059 -0.521 0.000 0.973 214 L HN 0.177 nan 8.230 nan 0.000 0.461 215 Q N 1.814 121.601 119.800 -0.023 0.000 2.293 215 Q HA 0.209 4.559 4.340 0.017 0.000 0.263 215 Q C -2.281 173.708 176.000 -0.017 0.000 1.002 215 Q CA -1.830 53.963 55.803 -0.015 0.000 0.910 215 Q CB 1.311 30.059 28.738 0.017 0.000 1.185 215 Q HN -0.036 nan 8.270 nan 0.000 0.401 216 P HA 0.107 nan 4.420 nan 0.000 0.274 216 P C -0.649 176.617 177.300 -0.057 0.000 1.237 216 P CA -0.289 62.770 63.100 -0.068 0.000 0.793 216 P CB 0.673 32.314 31.700 -0.099 0.000 0.977 217 G N 2.145 110.912 108.800 -0.054 0.000 2.398 217 G HA2 0.266 4.236 3.960 0.017 0.000 0.246 217 G HA3 0.266 4.236 3.960 0.017 0.000 0.246 217 G C -0.218 174.631 174.900 -0.085 0.000 1.289 217 G CA -0.265 44.803 45.100 -0.053 0.000 0.869 217 G HN 0.356 nan 8.290 nan 0.000 0.543 218 I N 2.773 123.245 120.570 -0.163 0.000 2.441 218 I HA 0.069 4.249 4.170 0.017 0.000 0.287 218 I C 1.031 177.012 176.117 -0.226 0.000 1.049 218 I CA -0.197 60.925 61.300 -0.297 0.000 1.381 218 I CB 1.273 38.816 38.000 -0.761 0.000 1.409 218 I HN 0.227 nan 8.210 nan 0.000 0.523 219 V N 4.822 124.674 119.914 -0.103 0.000 3.048 219 V HA 0.179 4.310 4.120 0.017 0.000 0.241 219 V C 0.477 176.619 176.094 0.079 0.000 1.129 219 V CA 0.783 63.096 62.300 0.021 0.000 1.128 219 V CB 0.153 31.994 31.823 0.030 0.000 0.849 219 V HN 0.687 nan 8.190 nan 0.000 0.475 220 E N -1.150 119.081 120.200 0.052 0.000 2.356 220 E HA 0.297 4.658 4.350 0.017 0.000 0.275 220 E C -1.743 174.986 176.600 0.216 0.000 0.904 220 E CA -0.421 56.065 56.400 0.143 0.000 0.757 220 E CB 2.605 32.371 29.700 0.110 0.000 1.232 220 E HN 0.299 nan 8.360 nan 0.000 0.442 221 W N 4.260 125.555 121.300 -0.009 0.000 2.362 221 W HA 0.264 4.927 4.660 0.007 0.000 0.286 221 W C -1.239 175.308 176.519 0.046 0.000 1.036 221 W CA -0.253 57.082 57.345 -0.017 0.000 1.236 221 W CB 0.643 30.070 29.460 -0.055 0.000 1.142 221 W HN 0.435 nan 8.180 nan 0.000 0.317 222 N N 1.944 120.618 118.700 -0.044 0.000 2.741 222 N HA 0.327 5.078 4.740 0.017 0.000 0.310 222 N C 1.052 176.466 175.510 -0.160 0.000 1.295 222 N CA -0.389 52.635 53.050 -0.044 0.000 0.893 222 N CB 1.364 39.842 38.487 -0.016 0.000 1.247 222 N HN 0.100 nan 8.380 nan 0.000 0.596 223 K N 0.182 120.525 120.400 -0.095 0.000 2.243 223 K HA 0.086 4.417 4.320 0.017 0.000 0.201 223 K C 1.393 177.917 176.600 -0.127 0.000 1.051 223 K CA 0.547 56.769 56.287 -0.108 0.000 0.970 223 K CB -0.331 32.136 32.500 -0.055 0.000 0.755 223 K HN 0.676 nan 8.250 nan 0.000 0.465 224 G N 0.749 109.478 108.800 -0.120 0.000 3.126 224 G HA2 0.037 4.008 3.960 0.017 0.000 0.224 224 G HA3 0.037 4.008 3.960 0.017 0.000 0.224 224 G C 0.059 174.856 174.900 -0.172 0.000 1.142 224 G CA 0.307 45.318 45.100 -0.149 0.000 0.759 224 G HN 0.311 nan 8.290 nan 0.000 0.550 225 S N -0.792 114.818 115.700 -0.149 0.000 2.633 225 S HA 0.594 5.074 4.470 0.017 0.000 0.271 225 S C -1.133 173.387 174.600 -0.134 0.000 1.112 225 S CA -0.814 57.314 58.200 -0.119 0.000 0.828 225 S CB 1.150 64.315 63.200 -0.058 0.000 1.086 225 S HN 0.872 nan 8.310 nan 0.000 0.461 226 I N -1.864 118.647 120.570 -0.099 0.000 2.994 226 I HA 0.892 5.073 4.170 0.017 0.000 0.306 226 I C -1.171 174.956 176.117 0.016 0.000 1.195 226 I CA -0.687 60.569 61.300 -0.073 0.000 1.001 226 I CB 2.261 40.131 38.000 -0.218 0.000 1.244 226 I HN 0.940 nan 8.210 nan 0.000 0.437 227 E N 4.130 124.365 120.200 0.057 0.000 2.308 227 E HA 0.643 5.004 4.350 0.017 0.000 0.275 227 E C -1.921 174.703 176.600 0.040 0.000 0.890 227 E CA -0.724 55.704 56.400 0.047 0.000 0.754 227 E CB 2.613 32.340 29.700 0.045 0.000 1.207 227 E HN 0.721 nan 8.360 nan 0.000 0.426 228 L N 2.472 123.705 121.223 0.016 0.000 2.331 228 L HA 0.357 4.707 4.340 0.017 0.000 0.268 228 L C 1.381 178.234 176.870 -0.028 0.000 1.015 228 L CA -0.872 53.962 54.840 -0.010 0.000 0.807 228 L CB 0.961 43.005 42.059 -0.025 0.000 1.293 228 L HN 0.702 nan 8.230 nan 0.000 0.451 229 D N 0.342 120.716 120.400 -0.044 0.000 2.218 229 D HA -0.203 4.448 4.640 0.017 0.000 0.204 229 D C 0.959 177.222 176.300 -0.062 0.000 0.976 229 D CA 1.363 55.334 54.000 -0.049 0.000 0.853 229 D CB -0.478 40.286 40.800 -0.059 0.000 0.939 229 D HN 0.692 nan 8.370 nan 0.000 0.481 230 N N -0.150 118.505 118.700 -0.074 0.000 2.449 230 N HA 0.078 4.829 4.740 0.017 0.000 0.191 230 N C 1.588 177.058 175.510 -0.065 0.000 1.161 230 N CA 0.802 53.803 53.050 -0.082 0.000 0.863 230 N CB -0.094 38.333 38.487 -0.099 0.000 0.980 230 N HN 0.353 nan 8.380 nan 0.000 0.458 231 G N -1.472 107.300 108.800 -0.046 0.000 2.179 231 G HA2 -0.293 3.677 3.960 0.017 0.000 0.260 231 G HA3 -0.293 3.677 3.960 0.017 0.000 0.260 231 G C -0.005 174.881 174.900 -0.022 0.000 0.977 231 G CA 0.420 45.502 45.100 -0.030 0.000 0.641 231 G HN 0.477 nan 8.290 nan 0.000 0.533 232 S N 0.095 115.772 115.700 -0.038 0.000 2.617 232 S HA 0.787 5.267 4.470 0.017 0.000 0.269 232 S C 0.406 175.015 174.600 0.014 0.000 1.292 232 S CA 0.428 58.611 58.200 -0.027 0.000 1.010 232 S CB 1.685 64.830 63.200 -0.091 0.000 0.944 232 S HN 1.675 nan 8.310 nan 0.000 0.536 233 S N 0.676 116.411 115.700 0.059 0.000 2.625 233 S HA 0.762 5.243 4.470 0.017 0.000 0.271 233 S C -1.357 173.318 174.600 0.125 0.000 1.161 233 S CA -0.919 57.328 58.200 0.079 0.000 0.820 233 S CB 0.698 63.950 63.200 0.087 0.000 1.137 233 S HN 0.544 nan 8.310 nan 0.000 0.470 234 I N 0.404 121.037 120.570 0.105 0.000 2.619 234 I HA 0.690 4.870 4.170 0.017 0.000 0.292 234 I C 0.017 176.204 176.117 0.116 0.000 1.100 234 I CA -0.724 60.654 61.300 0.130 0.000 1.043 234 I CB 2.464 40.503 38.000 0.065 0.000 1.239 234 I HN 0.974 nan 8.210 nan 0.000 0.420 235 G N 3.460 112.391 108.800 0.219 0.000 2.542 235 G HA2 0.753 4.724 3.960 0.017 0.000 0.311 235 G HA3 0.753 4.724 3.960 0.017 0.000 0.311 235 G C -1.366 173.521 174.900 -0.021 0.000 1.298 235 G CA -0.627 44.532 45.100 0.099 0.000 0.973 235 G HN 0.736 nan 8.290 nan 0.000 0.487 236 A N 1.306 123.918 122.820 -0.347 0.000 2.260 236 A HA 0.841 5.171 4.320 0.017 0.000 0.314 236 A C -1.268 176.037 177.584 -0.465 0.000 1.257 236 A CA -0.479 51.428 52.037 -0.218 0.000 0.871 236 A CB 0.420 19.342 19.000 -0.130 0.000 1.166 236 A HN 0.634 nan 8.150 nan 0.000 0.522 237 Y N 0.407 120.741 120.300 0.057 0.000 2.609 237 Y HA 0.658 5.220 4.550 0.021 0.000 0.342 237 Y C 0.458 176.394 175.900 0.061 0.000 1.058 237 Y CA -0.821 57.319 58.100 0.066 0.000 1.055 237 Y CB 1.869 40.384 38.460 0.092 0.000 1.292 237 Y HN 0.802 nan 8.280 nan 0.000 0.476 238 A N 0.759 123.723 122.820 0.240 0.000 2.301 238 A HA 0.493 4.824 4.320 0.017 0.000 0.298 238 A C 0.108 177.805 177.584 0.189 0.000 1.185 238 A CA -0.534 51.607 52.037 0.173 0.000 0.830 238 A CB 0.428 19.505 19.000 0.129 0.000 1.112 238 A HN 0.633 nan 8.150 nan 0.000 0.508 239 S N 1.672 117.485 115.700 0.187 0.000 2.544 239 S HA 0.431 4.911 4.470 0.017 0.000 0.290 239 S C 0.335 175.018 174.600 0.139 0.000 1.276 239 S CA 0.712 59.022 58.200 0.184 0.000 1.075 239 S CB -0.487 62.874 63.200 0.268 0.000 0.849 239 S HN 2.137 nan 8.310 nan 0.000 0.494 240 S N 4.108 119.859 115.700 0.085 0.000 2.622 240 S HA 0.417 4.897 4.470 0.017 0.000 0.275 240 S C -2.921 171.682 174.600 0.005 0.000 1.112 240 S CA -1.022 57.203 58.200 0.042 0.000 0.837 240 S CB 0.901 64.140 63.200 0.064 0.000 1.082 240 S HN 0.354 nan 8.310 nan 0.000 0.456 241 P HA -0.025 nan 4.420 nan 0.000 0.216 241 P C 0.708 178.000 177.300 -0.012 0.000 1.150 241 P CA 1.294 64.370 63.100 -0.040 0.000 0.837 241 P CB -0.058 31.609 31.700 -0.054 0.000 0.786 242 D N -0.574 119.829 120.400 0.005 0.000 2.123 242 D HA -0.144 4.507 4.640 0.017 0.000 0.196 242 D C 2.009 178.320 176.300 0.020 0.000 0.992 242 D CA 1.661 55.670 54.000 0.015 0.000 0.833 242 D CB -0.825 39.994 40.800 0.031 0.000 0.954 242 D HN 0.057 nan 8.370 nan 0.000 0.455 243 A N 0.400 123.240 122.820 0.034 0.000 1.972 243 A HA -0.113 4.218 4.320 0.017 0.000 0.219 243 A C 2.505 180.109 177.584 0.033 0.000 1.169 243 A CA 1.101 53.141 52.037 0.005 0.000 0.635 243 A CB -0.548 18.471 19.000 0.032 0.000 0.810 243 A HN 0.152 nan 8.150 nan 0.000 0.446 244 V N -0.094 119.858 119.914 0.063 0.000 2.283 244 V HA -0.212 3.918 4.120 0.017 0.000 0.243 244 V C 2.567 178.714 176.094 0.088 0.000 1.039 244 V CA 2.083 64.469 62.300 0.142 0.000 1.016 244 V CB -0.765 31.087 31.823 0.048 0.000 0.650 244 V HN 0.518 nan 8.190 nan 0.000 0.449 245 R N 0.370 120.874 120.500 0.008 0.000 2.148 245 R HA -0.050 4.300 4.340 0.017 0.000 0.227 245 R C 2.288 178.548 176.300 -0.067 0.000 1.103 245 R CA 1.154 57.236 56.100 -0.031 0.000 0.983 245 R CB -0.648 29.634 30.300 -0.031 0.000 0.874 245 R HN 0.578 nan 8.270 nan 0.000 0.451 246 G N 0.521 109.282 108.800 -0.065 0.000 2.625 246 G HA2 -0.103 3.868 3.960 0.017 0.000 0.214 246 G HA3 -0.103 3.868 3.960 0.017 0.000 0.214 246 G C 0.288 175.074 174.900 -0.190 0.000 1.132 246 G CA 0.303 45.349 45.100 -0.089 0.000 0.782 246 G HN 0.222 nan 8.290 nan 0.000 0.538 247 N N -1.108 117.368 118.700 -0.375 0.000 2.610 247 N HA 0.264 5.014 4.740 0.017 0.000 0.264 247 N C -1.502 173.548 175.510 -0.767 0.000 1.348 247 N CA -0.526 52.132 53.050 -0.652 0.000 0.819 247 N CB 1.650 39.498 38.487 -1.067 0.000 1.521 247 N HN -0.158 nan 8.380 nan 0.000 0.497 248 S N 1.137 116.482 115.700 -0.591 0.000 2.665 248 S HA 0.408 4.888 4.470 0.017 0.000 0.230 248 S C -0.445 173.983 174.600 -0.287 0.000 1.326 248 S CA -0.588 57.404 58.200 -0.346 0.000 1.055 248 S CB -0.711 62.390 63.200 -0.165 0.000 1.178 248 S HN 0.275 nan 8.310 nan 0.000 0.489 249 F N 1.131 121.090 119.950 0.016 0.000 2.429 249 F HA 0.382 4.919 4.527 0.016 0.000 0.348 249 F C 1.370 177.213 175.800 0.072 0.000 1.109 249 F CA -0.708 57.322 58.000 0.051 0.000 1.232 249 F CB 0.719 39.747 39.000 0.046 0.000 1.157 249 F HN 0.526 nan 8.300 nan 0.000 0.564 250 A N 3.535 126.547 122.820 0.320 0.000 2.147 250 A HA 0.281 4.612 4.320 0.017 0.000 0.211 250 A C 0.338 178.071 177.584 0.249 0.000 1.160 250 A CA 0.293 52.488 52.037 0.264 0.000 0.781 250 A CB 0.092 19.270 19.000 0.297 0.000 0.842 250 A HN 0.763 nan 8.150 nan 0.000 0.475 251 M N 0.025 119.771 119.600 0.244 0.000 2.322 251 M HA 0.538 5.029 4.480 0.017 0.000 0.285 251 M C -2.527 173.811 176.300 0.063 0.000 1.119 251 M CA -0.420 54.932 55.300 0.087 0.000 0.953 251 M CB 1.562 34.071 32.600 -0.151 0.000 1.701 251 M HN 0.047 nan 8.290 nan 0.000 0.479 252 I N 4.623 125.216 120.570 0.039 0.000 2.436 252 I HA 0.361 4.542 4.170 0.017 0.000 0.289 252 I C -1.691 174.500 176.117 0.124 0.000 1.010 252 I CA -0.836 60.439 61.300 -0.042 0.000 1.098 252 I CB 1.910 39.873 38.000 -0.063 0.000 1.266 252 I HN 0.651 nan 8.210 nan 0.000 0.434 253 Y N 7.858 128.165 120.300 0.012 0.000 2.335 253 Y HA 0.651 5.211 4.550 0.017 0.000 0.338 253 Y C -1.015 174.936 175.900 0.085 0.000 0.977 253 Y CA -0.984 57.163 58.100 0.078 0.000 1.114 253 Y CB 1.138 39.652 38.460 0.090 0.000 1.182 253 Y HN 0.360 nan 8.280 nan 0.000 0.463 254 I N 5.815 126.026 120.570 -0.598 0.000 2.389 254 I HA 0.269 4.449 4.170 0.017 0.000 0.288 254 I C -0.739 174.914 176.117 -0.773 0.000 0.999 254 I CA -0.886 60.124 61.300 -0.484 0.000 1.129 254 I CB 1.741 39.667 38.000 -0.124 0.000 1.288 254 I HN 0.584 nan 8.210 nan 0.000 0.444 255 E N 5.086 124.939 120.200 -0.578 0.000 2.249 255 E HA 0.126 4.486 4.350 0.017 0.000 0.280 255 E C -0.231 176.253 176.600 -0.194 0.000 1.016 255 E CA -0.160 56.034 56.400 -0.343 0.000 0.830 255 E CB 0.785 30.426 29.700 -0.098 0.000 1.081 255 E HN 0.496 nan 8.360 nan 0.000 0.395 256 D N 2.958 123.264 120.400 -0.156 0.000 2.704 256 D HA -0.260 4.391 4.640 0.017 0.000 0.232 256 D C 0.756 176.950 176.300 -0.176 0.000 1.183 256 D CA 0.857 54.788 54.000 -0.114 0.000 0.647 256 D CB -1.138 39.650 40.800 -0.018 0.000 1.013 256 D HN 0.582 nan 8.370 nan 0.000 0.415 257 C N 0.544 119.626 119.300 -0.364 0.000 2.391 257 C HA -0.146 4.325 4.460 0.017 0.000 0.276 257 C C 2.734 177.487 174.990 -0.396 0.000 1.217 257 C CA 1.849 60.551 59.018 -0.527 0.000 1.766 257 C CB -1.378 26.010 27.740 -0.587 0.000 2.046 257 C HN 0.696 nan 8.230 nan 0.000 0.475 258 A N -1.563 120.934 122.820 -0.539 0.000 2.172 258 A HA 0.076 4.407 4.320 0.017 0.000 0.216 258 A C 1.363 178.560 177.584 -0.644 0.000 1.154 258 A CA 1.035 52.694 52.037 -0.631 0.000 0.701 258 A CB -0.674 17.842 19.000 -0.807 0.000 0.789 258 A HN 0.673 nan 8.150 nan 0.000 0.465 259 F N -0.545 119.293 119.950 -0.187 0.000 2.684 259 F HA 0.409 4.947 4.527 0.018 0.000 0.298 259 F C 0.143 175.856 175.800 -0.144 0.000 1.120 259 F CA -0.323 57.601 58.000 -0.128 0.000 1.332 259 F CB 0.306 39.232 39.000 -0.123 0.000 0.986 259 F HN -0.019 nan 8.300 nan 0.000 0.524 260 I N 2.611 123.172 120.570 -0.015 0.000 2.307 260 I HA 0.258 4.439 4.170 0.017 0.000 0.289 260 I C -2.283 173.803 176.117 -0.051 0.000 1.021 260 I CA -2.097 59.143 61.300 -0.101 0.000 1.224 260 I CB 1.015 38.997 38.000 -0.030 0.000 1.376 260 I HN -0.195 nan 8.210 nan 0.000 0.470 261 P HA 0.039 nan 4.420 nan 0.000 0.265 261 P C -0.222 177.086 177.300 0.014 0.000 1.193 261 P CA 0.137 63.202 63.100 -0.059 0.000 0.765 261 P CB 0.248 31.887 31.700 -0.101 0.000 0.823 262 N N 0.966 119.692 118.700 0.044 0.000 2.708 262 N HA -0.250 4.500 4.740 0.017 0.000 0.249 262 N C 0.509 176.033 175.510 0.024 0.000 1.097 262 N CA 0.420 53.501 53.050 0.050 0.000 0.710 262 N CB -1.664 36.853 38.487 0.050 0.000 1.032 262 N HN 0.432 nan 8.380 nan 0.000 0.551 263 F N 1.309 121.108 119.950 -0.253 0.000 2.307 263 F HA -0.186 4.351 4.527 0.017 0.000 0.301 263 F C 2.445 178.165 175.800 -0.133 0.000 1.076 263 F CA 1.984 59.796 58.000 -0.314 0.000 1.383 263 F CB -0.262 38.274 39.000 -0.774 0.000 1.055 263 F HN 0.348 nan 8.300 nan 0.000 0.526 264 H N 0.484 119.439 119.070 -0.192 0.000 2.362 264 H HA -0.216 4.350 4.556 0.017 0.000 0.294 264 H C 1.915 177.182 175.328 -0.103 0.000 1.113 264 H CA 2.494 58.495 56.048 -0.079 0.000 1.253 264 H CB -0.592 29.175 29.762 0.009 0.000 1.363 264 H HN 0.306 nan 8.280 nan 0.000 0.494 265 D N -0.796 119.456 120.400 -0.248 0.000 2.144 265 D HA -0.098 4.552 4.640 0.017 0.000 0.200 265 D C 2.251 178.372 176.300 -0.300 0.000 0.978 265 D CA 1.284 55.119 54.000 -0.276 0.000 0.833 265 D CB -0.121 40.605 40.800 -0.122 0.000 0.961 265 D HN 0.371 nan 8.370 nan 0.000 0.470 266 S N 0.031 115.504 115.700 -0.379 0.000 2.368 266 S HA -0.111 4.370 4.470 0.017 0.000 0.224 266 S C 1.596 175.928 174.600 -0.447 0.000 1.029 266 S CA 0.340 58.289 58.200 -0.418 0.000 0.988 266 S CB -0.188 62.687 63.200 -0.541 0.000 0.838 266 S HN 0.471 nan 8.310 nan 0.000 0.462 267 W N 2.094 122.868 121.300 -0.877 0.000 2.358 267 W HA -0.104 4.566 4.660 0.017 0.000 0.303 267 W C 1.596 177.941 176.519 -0.290 0.000 1.208 267 W CA 0.866 57.894 57.345 -0.529 0.000 1.274 267 W CB -0.288 28.956 29.460 -0.359 0.000 1.138 267 W HN 0.264 nan 8.180 nan 0.000 0.515 268 L N 0.806 121.824 121.223 -0.342 0.000 2.012 268 L HA -0.236 4.114 4.340 0.017 0.000 0.210 268 L C 2.812 179.501 176.870 -0.301 0.000 1.073 268 L CA 1.645 56.273 54.840 -0.354 0.000 0.748 268 L CB -1.231 40.619 42.059 -0.348 0.000 0.891 268 L HN -0.048 nan 8.230 nan 0.000 0.431 269 A N -0.179 122.491 122.820 -0.250 0.000 2.019 269 A HA -0.168 4.162 4.320 0.017 0.000 0.219 269 A C 2.120 179.600 177.584 -0.173 0.000 1.164 269 A CA 1.405 53.337 52.037 -0.176 0.000 0.644 269 A CB -0.650 18.271 19.000 -0.131 0.000 0.805 269 A HN 0.434 nan 8.150 nan 0.000 0.449 270 I N -0.456 119.968 120.570 -0.243 0.000 2.928 270 I HA -0.172 4.008 4.170 0.017 0.000 0.266 270 I C 2.214 178.159 176.117 -0.288 0.000 1.234 270 I CA 0.394 61.561 61.300 -0.222 0.000 1.483 270 I CB -0.146 37.732 38.000 -0.204 0.000 1.097 270 I HN 0.283 nan 8.210 nan 0.000 0.455 271 Q N 0.646 120.218 119.800 -0.379 0.000 2.096 271 Q HA -0.170 4.180 4.340 0.017 0.000 0.204 271 Q C -0.263 175.637 176.000 -0.167 0.000 0.982 271 Q CA 1.758 57.375 55.803 -0.310 0.000 0.850 271 Q CB -1.888 26.671 28.738 -0.298 0.000 0.901 271 Q HN 0.409 nan 8.270 nan 0.000 0.422 272 P HA -0.064 nan 4.420 nan 0.000 0.219 272 P C 1.605 178.871 177.300 -0.057 0.000 1.150 272 P CA 0.764 63.816 63.100 -0.080 0.000 0.814 272 P CB 0.042 31.700 31.700 -0.070 0.000 0.787 273 V N -0.441 119.441 119.914 -0.053 0.000 2.358 273 V HA -0.220 3.911 4.120 0.017 0.000 0.246 273 V C 2.286 178.371 176.094 -0.016 0.000 1.047 273 V CA 1.578 63.873 62.300 -0.009 0.000 1.035 273 V CB -0.972 30.869 31.823 0.030 0.000 0.658 273 V HN 0.061 nan 8.190 nan 0.000 0.452 274 I N -0.006 120.533 120.570 -0.051 0.000 2.179 274 I HA -0.186 3.994 4.170 0.017 0.000 0.242 274 I C 2.210 178.300 176.117 -0.046 0.000 1.088 274 I CA 1.613 62.881 61.300 -0.053 0.000 1.357 274 I CB -0.246 37.710 38.000 -0.073 0.000 1.051 274 I HN 0.218 nan 8.210 nan 0.000 0.409 275 S N -0.070 115.600 115.700 -0.049 0.000 2.603 275 S HA 0.033 4.514 4.470 0.017 0.000 0.220 275 S C 0.890 175.475 174.600 -0.025 0.000 0.967 275 S CA -0.063 58.115 58.200 -0.036 0.000 0.920 275 S CB -0.195 62.980 63.200 -0.041 0.000 0.773 275 S HN 0.377 nan 8.310 nan 0.000 0.529 276 S N 1.060 116.747 115.700 -0.021 0.000 2.568 276 S HA 0.274 4.755 4.470 0.017 0.000 0.282 276 S C 1.542 176.139 174.600 -0.004 0.000 1.338 276 S CA -0.095 58.098 58.200 -0.011 0.000 1.045 276 S CB 0.892 64.090 63.200 -0.003 0.000 0.873 276 S HN 0.415 nan 8.310 nan 0.000 0.516 277 G N 3.346 112.144 108.800 -0.003 0.000 2.559 277 G HA2 -0.147 3.824 3.960 0.017 0.000 0.216 277 G HA3 -0.147 3.824 3.960 0.017 0.000 0.216 277 G C 1.326 176.231 174.900 0.009 0.000 1.126 277 G CA 0.574 45.674 45.100 0.001 0.000 0.778 277 G HN 0.893 nan 8.290 nan 0.000 0.543 278 R N -0.303 120.205 120.500 0.014 0.000 2.313 278 R HA 0.129 4.480 4.340 0.017 0.000 0.199 278 R C 0.454 176.777 176.300 0.038 0.000 0.958 278 R CA -0.190 55.925 56.100 0.026 0.000 1.047 278 R CB -0.037 30.281 30.300 0.030 0.000 0.955 278 R HN 0.012 nan 8.270 nan 0.000 0.481 279 R N 0.865 121.382 120.500 0.028 0.000 3.267 279 R HA -0.107 4.243 4.340 0.017 0.000 0.254 279 R C -0.953 175.375 176.300 0.048 0.000 0.993 279 R CA 0.826 56.943 56.100 0.028 0.000 0.670 279 R CB -2.782 27.537 30.300 0.032 0.000 1.125 279 R HN 0.338 nan 8.270 nan 0.000 0.434 280 S N 0.803 116.533 115.700 0.050 0.000 2.572 280 S HA 0.195 4.676 4.470 0.017 0.000 0.279 280 S C 0.827 175.455 174.600 0.046 0.000 1.341 280 S CA -0.275 57.971 58.200 0.076 0.000 1.043 280 S CB 1.184 64.440 63.200 0.093 0.000 0.887 280 S HN 0.153 nan 8.310 nan 0.000 0.516 281 K N 1.791 122.223 120.400 0.054 0.000 2.143 281 K HA 0.490 4.821 4.320 0.017 0.000 0.272 281 K C -0.743 175.884 176.600 0.044 0.000 1.001 281 K CA -0.494 55.803 56.287 0.016 0.000 0.915 281 K CB 0.690 33.176 32.500 -0.024 0.000 1.047 281 K HN 0.358 nan 8.250 nan 0.000 0.458 282 I N 4.052 124.654 120.570 0.054 0.000 2.499 282 I HA 0.340 4.521 4.170 0.017 0.000 0.288 282 I C -0.841 175.434 176.117 0.263 0.000 1.048 282 I CA -0.813 60.597 61.300 0.183 0.000 1.062 282 I CB 1.440 39.608 38.000 0.281 0.000 1.238 282 I HN 0.470 nan 8.210 nan 0.000 0.426 283 I N 7.173 127.926 120.570 0.306 0.000 2.466 283 I HA 0.483 4.664 4.170 0.017 0.000 0.289 283 I C -0.196 176.116 176.117 0.326 0.000 1.026 283 I CA -0.150 61.348 61.300 0.330 0.000 1.078 283 I CB 1.912 40.094 38.000 0.303 0.000 1.249 283 I HN 0.289 nan 8.210 nan 0.000 0.429 284 I N 5.273 126.023 120.570 0.300 0.000 2.465 284 I HA 0.602 4.782 4.170 0.017 0.000 0.291 284 I C -0.254 175.950 176.117 0.145 0.000 1.014 284 I CA -0.448 60.937 61.300 0.142 0.000 1.093 284 I CB 2.262 40.357 38.000 0.158 0.000 1.267 284 I HN 0.631 nan 8.210 nan 0.000 0.431 285 T N 0.981 115.545 114.554 0.016 0.000 2.906 285 T HA 0.826 5.186 4.350 0.017 0.000 0.295 285 T C -0.540 174.060 174.700 -0.166 0.000 1.061 285 T CA -0.714 61.407 62.100 0.034 0.000 1.000 285 T CB 2.405 71.380 68.868 0.179 0.000 1.103 285 T HN 0.736 nan 8.240 nan 0.000 0.486 286 T N 0.588 114.994 114.554 -0.247 0.000 2.737 286 T HA 0.521 4.881 4.350 0.017 0.000 0.312 286 T C -1.347 173.117 174.700 -0.393 0.000 1.857 286 T CA -0.148 61.725 62.100 -0.378 0.000 0.999 286 T CB 0.936 69.370 68.868 -0.725 0.000 1.854 286 T HN 1.387 nan 8.240 nan 0.000 0.513 287 T N 1.962 116.345 114.554 -0.285 0.000 2.895 287 T HA 0.803 5.164 4.350 0.017 0.000 0.283 287 T C -2.741 171.776 174.700 -0.306 0.000 1.014 287 T CA -1.775 60.172 62.100 -0.255 0.000 1.037 287 T CB 1.500 70.283 68.868 -0.142 0.000 1.006 287 T HN 0.527 nan 8.240 nan 0.000 0.468 288 P HA 0.189 nan 4.420 nan 0.000 0.269 288 P C -0.590 176.503 177.300 -0.345 0.000 1.215 288 P CA -0.202 62.655 63.100 -0.406 0.000 0.780 288 P CB 0.396 31.616 31.700 -0.799 0.000 0.898 289 N N 0.568 119.042 118.700 -0.377 0.000 2.672 289 N HA 0.336 5.087 4.740 0.017 0.000 0.295 289 N C 0.163 175.533 175.510 -0.233 0.000 1.924 289 N CA 0.375 53.129 53.050 -0.492 0.000 0.851 289 N CB -0.047 37.722 38.487 -1.197 0.000 1.281 289 N HN 0.766 nan 8.380 nan 0.000 0.494 290 G N 0.441 109.192 108.800 -0.082 0.000 2.693 290 G HA2 -0.244 3.727 3.960 0.017 0.000 0.226 290 G HA3 -0.244 3.727 3.960 0.017 0.000 0.226 290 G C -0.152 174.744 174.900 -0.007 0.000 1.354 290 G CA -0.239 44.838 45.100 -0.038 0.000 0.873 290 G HN 0.300 nan 8.290 nan 0.000 0.562 291 L N 2.221 123.355 121.223 -0.147 0.000 2.955 291 L HA 0.224 4.574 4.340 0.017 0.000 0.238 291 L C 1.305 178.126 176.870 -0.081 0.000 1.359 291 L CA -0.148 54.534 54.840 -0.263 0.000 1.214 291 L CB -1.460 40.374 42.059 -0.375 0.000 1.600 291 L HN 0.649 nan 8.230 nan 0.000 0.442 292 N N -1.057 117.604 118.700 -0.065 0.000 2.645 292 N HA -0.008 4.743 4.740 0.017 0.000 0.308 292 N C 1.450 176.918 175.510 -0.070 0.000 1.335 292 N CA -0.150 52.850 53.050 -0.082 0.000 0.909 292 N CB -0.213 38.168 38.487 -0.178 0.000 1.109 292 N HN 0.225 nan 8.380 nan 0.000 0.555 293 H N -1.533 117.556 119.070 0.031 0.000 2.353 293 H HA -0.160 4.406 4.556 0.017 0.000 0.298 293 H C 1.763 177.069 175.328 -0.038 0.000 1.103 293 H CA 1.431 57.490 56.048 0.018 0.000 1.293 293 H CB -0.776 29.049 29.762 0.105 0.000 1.372 293 H HN 0.525 nan 8.280 nan 0.000 0.501 294 F N 1.661 121.323 119.950 -0.480 0.000 2.171 294 F HA -0.207 4.331 4.527 0.018 0.000 0.300 294 F C 2.720 178.457 175.800 -0.105 0.000 1.090 294 F CA 1.173 59.007 58.000 -0.277 0.000 1.293 294 F CB -0.455 38.343 39.000 -0.337 0.000 1.013 294 F HN 0.084 nan 8.300 nan 0.000 0.486 295 Y N 1.499 121.597 120.300 -0.337 0.000 2.207 295 Y HA -0.259 4.301 4.550 0.017 0.000 0.287 295 Y C 2.103 177.724 175.900 -0.465 0.000 1.156 295 Y CA 2.054 59.795 58.100 -0.599 0.000 1.182 295 Y CB -0.840 37.278 38.460 -0.571 0.000 0.979 295 Y HN 0.102 nan 8.280 nan 0.000 0.521 296 D N 0.223 120.386 120.400 -0.396 0.000 2.117 296 D HA -0.182 4.468 4.640 0.017 0.000 0.198 296 D C 2.367 178.431 176.300 -0.394 0.000 0.982 296 D CA 1.818 55.587 54.000 -0.385 0.000 0.828 296 D CB -0.285 40.422 40.800 -0.156 0.000 0.967 296 D HN 0.456 nan 8.370 nan 0.000 0.464 297 I N 0.331 120.647 120.570 -0.424 0.000 2.179 297 I HA -0.212 3.969 4.170 0.017 0.000 0.242 297 I C 2.596 178.441 176.117 -0.453 0.000 1.088 297 I CA 0.826 61.848 61.300 -0.463 0.000 1.357 297 I CB -0.189 37.419 38.000 -0.654 0.000 1.051 297 I HN 0.191 nan 8.210 nan 0.000 0.409 298 W N 2.065 122.874 121.300 -0.818 0.000 2.333 298 W HA -0.260 4.411 4.660 0.018 0.000 0.316 298 W C 2.413 178.640 176.519 -0.486 0.000 1.215 298 W CA 2.209 59.147 57.345 -0.679 0.000 1.278 298 W CB -0.409 28.561 29.460 -0.818 0.000 1.154 298 W HN 0.106 nan 8.180 nan 0.000 0.486 299 T N 1.417 115.597 114.554 -0.624 0.000 2.720 299 T HA -0.205 4.155 4.350 0.017 0.000 0.268 299 T C 2.043 176.472 174.700 -0.450 0.000 1.037 299 T CA 2.256 63.984 62.100 -0.620 0.000 1.144 299 T CB -0.840 67.577 68.868 -0.752 0.000 0.864 299 T HN 0.274 nan 8.240 nan 0.000 0.444 300 A N 1.543 124.147 122.820 -0.359 0.000 1.883 300 A HA 0.068 4.399 4.320 0.017 0.000 0.217 300 A C 2.671 180.134 177.584 -0.202 0.000 1.186 300 A CA 2.041 53.949 52.037 -0.214 0.000 0.624 300 A CB -1.214 17.714 19.000 -0.119 0.000 0.822 300 A HN 0.527 nan 8.150 nan 0.000 0.444 301 A N -0.655 122.008 122.820 -0.263 0.000 1.877 301 A HA -0.016 4.314 4.320 0.017 0.000 0.216 301 A C 2.237 179.624 177.584 -0.329 0.000 1.186 301 A CA 1.878 53.782 52.037 -0.223 0.000 0.620 301 A CB -1.031 17.826 19.000 -0.238 0.000 0.822 301 A HN 0.448 nan 8.150 nan 0.000 0.443 302 V N -0.176 119.400 119.914 -0.563 0.000 2.407 302 V HA -0.215 3.916 4.120 0.017 0.000 0.248 302 V C 2.426 178.357 176.094 -0.271 0.000 1.055 302 V CA 2.319 64.323 62.300 -0.494 0.000 1.049 302 V CB -0.754 30.687 31.823 -0.638 0.000 0.662 302 V HN 0.581 nan 8.190 nan 0.000 0.455 303 E N 0.075 120.128 120.200 -0.245 0.000 2.347 303 E HA 0.102 4.462 4.350 0.017 0.000 0.196 303 E C 1.598 178.134 176.600 -0.106 0.000 1.008 303 E CA 0.737 57.045 56.400 -0.153 0.000 0.852 303 E CB -0.194 29.417 29.700 -0.148 0.000 0.783 303 E HN 0.616 nan 8.360 nan 0.000 0.505 304 G N 0.767 109.503 108.800 -0.106 0.000 2.160 304 G HA2 -0.350 3.621 3.960 0.017 0.000 0.244 304 G HA3 -0.350 3.621 3.960 0.017 0.000 0.244 304 G C 0.665 175.545 174.900 -0.034 0.000 1.022 304 G CA 0.544 45.610 45.100 -0.057 0.000 0.741 304 G HN 0.294 nan 8.290 nan 0.000 0.508 305 K N -0.113 120.263 120.400 -0.040 0.000 2.387 305 K HA 0.311 4.641 4.320 0.017 0.000 0.198 305 K C 1.082 177.697 176.600 0.025 0.000 1.022 305 K CA 0.752 57.029 56.287 -0.016 0.000 1.128 305 K CB 0.323 32.802 32.500 -0.036 0.000 0.853 305 K HN 0.659 nan 8.250 nan 0.000 0.523 306 S N -2.747 112.986 115.700 0.055 0.000 2.720 306 S HA 0.399 4.880 4.470 0.017 0.000 0.287 306 S C 0.736 175.417 174.600 0.135 0.000 1.168 306 S CA -0.768 57.515 58.200 0.138 0.000 0.832 306 S CB 1.339 64.687 63.200 0.247 0.000 1.166 306 S HN 0.024 nan 8.310 nan 0.000 0.493 307 G N -0.498 108.394 108.800 0.153 0.000 3.088 307 G HA2 0.281 4.251 3.960 0.017 0.000 0.212 307 G HA3 0.281 4.251 3.960 0.017 0.000 0.212 307 G C -0.340 174.550 174.900 -0.016 0.000 1.173 307 G CA -0.193 44.925 45.100 0.031 0.000 0.779 307 G HN 0.423 nan 8.290 nan 0.000 0.540 308 F N 0.413 120.396 119.950 0.055 0.000 2.399 308 F HA 0.427 4.964 4.527 0.017 0.000 0.342 308 F C 0.529 176.342 175.800 0.022 0.000 1.106 308 F CA -1.038 57.002 58.000 0.067 0.000 1.196 308 F CB 1.511 40.574 39.000 0.104 0.000 1.163 308 F HN -0.065 nan 8.300 nan 0.000 0.547 309 E N 5.961 126.278 120.200 0.194 0.000 2.146 309 E HA 0.310 4.670 4.350 0.017 0.000 0.282 309 E C -2.715 173.991 176.600 0.175 0.000 0.989 309 E CA -2.652 53.824 56.400 0.127 0.000 0.799 309 E CB 0.901 30.658 29.700 0.095 0.000 1.088 309 E HN 0.089 nan 8.360 nan 0.000 0.397 310 P HA 0.164 nan 4.420 nan 0.000 0.282 310 P C -1.467 176.004 177.300 0.285 0.000 1.249 310 P CA -0.388 62.739 63.100 0.045 0.000 0.806 310 P CB 0.577 31.975 31.700 -0.503 0.000 0.984 311 Y N 0.551 121.084 120.300 0.388 0.000 2.470 311 Y HA 0.552 5.112 4.550 0.017 0.000 0.341 311 Y C -1.235 174.904 175.900 0.398 0.000 1.021 311 Y CA -0.352 57.941 58.100 0.321 0.000 1.025 311 Y CB 2.115 40.704 38.460 0.215 0.000 1.266 311 Y HN 0.470 nan 8.280 nan 0.000 0.448 312 T N 4.004 118.151 114.554 -0.678 0.000 2.916 312 T HA 0.903 5.263 4.350 0.017 0.000 0.305 312 T C -1.911 172.380 174.700 -0.682 0.000 1.119 312 T CA -0.113 61.707 62.100 -0.466 0.000 1.008 312 T CB 1.024 69.825 68.868 -0.111 0.000 1.129 312 T HN 1.161 nan 8.240 nan 0.000 0.480 313 A N 3.690 126.266 122.820 -0.408 0.000 2.488 313 A HA 0.810 5.141 4.320 0.017 0.000 0.298 313 A C -0.648 176.730 177.584 -0.343 0.000 1.044 313 A CA -0.834 50.997 52.037 -0.344 0.000 0.693 313 A CB 0.826 19.645 19.000 -0.301 0.000 1.272 313 A HN 1.098 nan 8.150 nan 0.000 0.402 314 I N -1.598 118.758 120.570 -0.357 0.000 3.522 314 I HA 0.559 4.740 4.170 0.017 0.000 0.292 314 I C 1.473 177.360 176.117 -0.382 0.000 1.147 314 I CA -1.282 59.820 61.300 -0.329 0.000 1.032 314 I CB 0.974 38.801 38.000 -0.288 0.000 1.337 314 I HN 0.964 nan 8.210 nan 0.000 0.496 315 W N 2.284 123.417 121.300 -0.278 0.000 2.292 315 W HA -0.286 4.384 4.660 0.017 0.000 0.304 315 W C 1.188 177.447 176.519 -0.434 0.000 1.228 315 W CA 1.939 59.110 57.345 -0.290 0.000 1.241 315 W CB -1.673 27.694 29.460 -0.155 0.000 1.142 315 W HN 0.861 nan 8.180 nan 0.000 0.520 316 N N 0.717 118.522 118.700 -1.492 0.000 2.521 316 N HA -0.072 4.678 4.740 0.017 0.000 0.188 316 N C 1.131 176.250 175.510 -0.651 0.000 1.146 316 N CA 1.219 53.395 53.050 -1.457 0.000 0.893 316 N CB -0.554 36.505 38.487 -2.380 0.000 0.975 316 N HN -0.009 nan 8.380 nan 0.000 0.451 317 S N -0.492 114.938 115.700 -0.450 0.000 2.481 317 S HA 0.071 4.552 4.470 0.017 0.000 0.231 317 S C 0.442 175.034 174.600 -0.014 0.000 0.996 317 S CA 0.074 58.178 58.200 -0.161 0.000 0.942 317 S CB 0.068 63.120 63.200 -0.247 0.000 0.768 317 S HN 0.199 nan 8.310 nan 0.000 0.520 318 V N 3.663 123.503 119.914 -0.124 0.000 2.320 318 V HA 0.200 4.331 4.120 0.017 0.000 0.265 318 V C 0.812 176.860 176.094 -0.076 0.000 1.048 318 V CA -0.417 61.857 62.300 -0.043 0.000 0.865 318 V CB 1.074 32.825 31.823 -0.121 0.000 1.043 318 V HN 0.177 nan 8.190 nan 0.000 0.474 319 K N 2.792 123.230 120.400 0.064 0.000 2.283 319 K HA -0.118 4.212 4.320 0.017 0.000 0.202 319 K C 1.630 178.231 176.600 0.001 0.000 1.048 319 K CA 0.732 57.037 56.287 0.029 0.000 0.948 319 K CB 0.205 32.844 32.500 0.231 0.000 0.742 319 K HN 0.594 nan 8.250 nan 0.000 0.458 320 E N 0.694 120.937 120.200 0.071 0.000 2.204 320 E HA -0.099 4.262 4.350 0.017 0.000 0.195 320 E C 1.779 178.320 176.600 -0.098 0.000 0.990 320 E CA 0.832 57.275 56.400 0.071 0.000 0.821 320 E CB -0.127 29.647 29.700 0.123 0.000 0.750 320 E HN 0.226 nan 8.360 nan 0.000 0.477 321 R N -0.042 120.323 120.500 -0.226 0.000 2.237 321 R HA 0.027 4.378 4.340 0.017 0.000 0.219 321 R C 1.388 177.592 176.300 -0.160 0.000 1.080 321 R CA 0.534 56.400 56.100 -0.390 0.000 0.995 321 R CB -0.114 29.684 30.300 -0.836 0.000 0.875 321 R HN 0.209 nan 8.270 nan 0.000 0.462 322 L N -0.211 120.907 121.223 -0.175 0.000 2.599 322 L HA 0.072 4.422 4.340 0.017 0.000 0.230 322 L C -0.204 176.283 176.870 -0.638 0.000 1.141 322 L CA 0.195 54.805 54.840 -0.384 0.000 0.877 322 L CB -0.078 41.672 42.059 -0.515 0.000 1.009 322 L HN 0.087 nan 8.230 nan 0.000 0.447 323 Y N 0.392 120.542 120.300 -0.250 0.000 2.393 323 Y HA 0.244 4.805 4.550 0.018 0.000 0.341 323 Y C 0.583 176.383 175.900 -0.168 0.000 0.988 323 Y CA -1.536 56.444 58.100 -0.201 0.000 1.078 323 Y CB 1.104 39.387 38.460 -0.294 0.000 1.203 323 Y HN 0.064 nan 8.280 nan 0.000 0.453 324 N N -0.013 118.705 118.700 0.029 0.000 2.366 324 N HA 0.036 4.786 4.740 0.017 0.000 0.277 324 N C 0.241 175.768 175.510 0.028 0.000 1.275 324 N CA -0.251 52.821 53.050 0.037 0.000 0.964 324 N CB 0.356 38.872 38.487 0.048 0.000 1.167 324 N HN 0.498 nan 8.380 nan 0.000 0.568 325 D N -0.873 119.547 120.400 0.034 0.000 2.263 325 D HA -0.112 4.538 4.640 0.017 0.000 0.208 325 D C 0.262 176.587 176.300 0.040 0.000 0.971 325 D CA 1.099 55.115 54.000 0.027 0.000 0.867 325 D CB -0.056 40.759 40.800 0.025 0.000 0.929 325 D HN 0.657 nan 8.370 nan 0.000 0.492 326 E N 0.348 120.583 120.200 0.058 0.000 2.444 326 E HA 0.002 4.362 4.350 0.017 0.000 0.191 326 E C -0.417 176.251 176.600 0.112 0.000 1.041 326 E CA -0.124 56.321 56.400 0.076 0.000 0.883 326 E CB 0.455 30.199 29.700 0.073 0.000 1.024 326 E HN 0.069 nan 8.360 nan 0.000 0.470 327 D N 0.802 121.271 120.400 0.115 0.000 2.870 327 D HA -0.176 4.474 4.640 0.017 0.000 0.228 327 D C -0.441 176.054 176.300 0.326 0.000 1.147 327 D CA 0.831 54.948 54.000 0.194 0.000 0.757 327 D CB -0.706 40.234 40.800 0.233 0.000 1.091 327 D HN 0.238 nan 8.370 nan 0.000 0.429 328 I N 0.512 121.252 120.570 0.284 0.000 2.474 328 I HA 0.289 4.469 4.170 0.017 0.000 0.294 328 I C 0.666 176.935 176.117 0.253 0.000 1.005 328 I CA -0.946 60.538 61.300 0.307 0.000 1.113 328 I CB 1.132 39.241 38.000 0.181 0.000 1.289 328 I HN -0.141 nan 8.210 nan 0.000 0.436 329 F N 6.561 126.538 119.950 0.046 0.000 2.578 329 F HA 0.052 4.590 4.527 0.017 0.000 0.381 329 F C 0.897 176.585 175.800 -0.188 0.000 1.069 329 F CA 0.436 58.207 58.000 -0.382 0.000 1.231 329 F CB 0.344 39.132 39.000 -0.353 0.000 1.086 329 F HN 0.600 nan 8.300 nan 0.000 0.564 330 D N 2.676 122.609 120.400 -0.778 0.000 2.594 330 D HA 0.066 4.716 4.640 0.017 0.000 0.256 330 D C 0.280 176.247 176.300 -0.556 0.000 1.393 330 D CA -0.027 53.691 54.000 -0.470 0.000 0.797 330 D CB -0.666 40.026 40.800 -0.180 0.000 1.110 330 D HN 0.569 nan 8.370 nan 0.000 0.495 331 D N 0.354 119.989 120.400 -1.275 0.000 2.983 331 D HA -0.166 4.484 4.640 0.017 0.000 0.225 331 D C 1.264 177.621 176.300 0.094 0.000 1.174 331 D CA 2.136 55.742 54.000 -0.656 0.000 0.831 331 D CB -1.354 39.277 40.800 -0.281 0.000 1.104 331 D HN 0.775 nan 8.370 nan 0.000 0.421 332 G N -1.393 107.419 108.800 0.021 0.000 2.157 332 G HA2 -0.378 3.592 3.960 0.017 0.000 0.248 332 G HA3 -0.378 3.592 3.960 0.017 0.000 0.248 332 G C 1.003 176.127 174.900 0.373 0.000 0.979 332 G CA 0.673 45.990 45.100 0.363 0.000 0.650 332 G HN 0.366 nan 8.290 nan 0.000 0.529 333 W N 0.671 122.027 121.300 0.094 0.000 2.315 333 W HA -0.186 4.484 4.660 0.017 0.000 0.323 333 W C 2.180 178.739 176.519 0.067 0.000 1.233 333 W CA 2.413 59.822 57.345 0.107 0.000 1.267 333 W CB -0.416 29.024 29.460 -0.034 0.000 1.160 333 W HN 0.536 nan 8.180 nan 0.000 0.474 334 Q N -0.847 119.105 119.800 0.254 0.000 2.079 334 Q HA -0.259 4.092 4.340 0.017 0.000 0.200 334 Q C 2.291 178.268 176.000 -0.039 0.000 0.974 334 Q CA 2.087 57.940 55.803 0.083 0.000 0.840 334 Q CB -1.080 27.727 28.738 0.114 0.000 0.898 334 Q HN 0.293 nan 8.270 nan 0.000 0.430 335 W N 1.236 122.462 121.300 -0.125 0.000 2.358 335 W HA -0.222 4.448 4.660 0.017 0.000 0.303 335 W C 2.471 178.790 176.519 -0.333 0.000 1.208 335 W CA 2.470 59.705 57.345 -0.183 0.000 1.274 335 W CB -0.387 29.001 29.460 -0.121 0.000 1.138 335 W HN 0.307 nan 8.180 nan 0.000 0.515 336 S N -0.119 115.400 115.700 -0.302 0.000 2.383 336 S HA -0.225 4.255 4.470 0.017 0.000 0.227 336 S C 1.865 175.951 174.600 -0.857 0.000 1.026 336 S CA 1.510 59.246 58.200 -0.774 0.000 0.981 336 S CB -0.959 61.793 63.200 -0.747 0.000 0.818 336 S HN 0.390 nan 8.310 nan 0.000 0.472 337 I N 1.915 122.066 120.570 -0.698 0.000 2.252 337 I HA -0.203 3.977 4.170 0.017 0.000 0.245 337 I C 2.983 178.744 176.117 -0.593 0.000 1.102 337 I CA 1.462 62.289 61.300 -0.788 0.000 1.385 337 I CB -0.403 37.149 38.000 -0.746 0.000 1.064 337 I HN 0.401 nan 8.210 nan 0.000 0.414 338 Q N -0.145 119.343 119.800 -0.520 0.000 2.119 338 Q HA -0.153 4.197 4.340 0.017 0.000 0.201 338 Q C 2.174 177.864 176.000 -0.517 0.000 0.972 338 Q CA 1.905 57.443 55.803 -0.441 0.000 0.847 338 Q CB -0.244 28.275 28.738 -0.364 0.000 0.903 338 Q HN 0.482 nan 8.270 nan 0.000 0.433 339 T N 1.284 115.382 114.554 -0.760 0.000 2.777 339 T HA -0.073 4.288 4.350 0.017 0.000 0.266 339 T C 1.898 176.327 174.700 -0.452 0.000 1.040 339 T CA 0.856 62.530 62.100 -0.709 0.000 1.141 339 T CB -0.098 68.066 68.868 -1.172 0.000 0.868 339 T HN 0.177 nan 8.240 nan 0.000 0.444 340 I N 1.467 121.682 120.570 -0.591 0.000 2.202 340 I HA -0.148 4.032 4.170 0.017 0.000 0.242 340 I C 2.376 178.306 176.117 -0.312 0.000 1.091 340 I CA 0.879 61.904 61.300 -0.458 0.000 1.368 340 I CB -0.320 37.293 38.000 -0.644 0.000 1.058 340 I HN 0.128 nan 8.210 nan 0.000 0.410 341 N N 1.102 119.598 118.700 -0.341 0.000 2.223 341 N HA -0.123 4.627 4.740 0.017 0.000 0.185 341 N C 1.781 177.175 175.510 -0.193 0.000 1.016 341 N CA 1.544 54.446 53.050 -0.248 0.000 0.863 341 N CB -0.609 37.729 38.487 -0.248 0.000 0.983 341 N HN 0.414 nan 8.380 nan 0.000 0.429 342 G N -0.857 107.818 108.800 -0.208 0.000 2.744 342 G HA2 -0.019 3.952 3.960 0.017 0.000 0.211 342 G HA3 -0.019 3.952 3.960 0.017 0.000 0.211 342 G C 1.170 175.998 174.900 -0.119 0.000 1.143 342 G CA 1.042 46.048 45.100 -0.157 0.000 0.788 342 G HN 0.509 nan 8.290 nan 0.000 0.534 343 S N -0.946 114.683 115.700 -0.118 0.000 3.576 343 S HA 0.647 5.127 4.470 0.017 0.000 0.179 343 S C 0.202 174.759 174.600 -0.072 0.000 0.977 343 S CA 0.736 58.892 58.200 -0.073 0.000 1.189 343 S CB 1.129 64.307 63.200 -0.037 0.000 1.443 343 S HN 1.018 nan 8.310 nan 0.000 0.874 344 S N -0.748 114.921 115.700 -0.052 0.000 2.595 344 S HA 0.505 4.985 4.470 0.017 0.000 0.270 344 S C 0.211 174.801 174.600 -0.017 0.000 1.145 344 S CA -0.679 57.490 58.200 -0.052 0.000 0.825 344 S CB 0.319 63.496 63.200 -0.038 0.000 1.107 344 S HN 0.419 nan 8.310 nan 0.000 0.461 345 L N 1.085 122.290 121.223 -0.031 0.000 2.046 345 L HA -0.028 4.322 4.340 0.017 0.000 0.208 345 L C 3.035 179.943 176.870 0.064 0.000 1.077 345 L CA 1.969 56.815 54.840 0.010 0.000 0.747 345 L CB -0.903 41.145 42.059 -0.017 0.000 0.896 345 L HN 0.966 nan 8.230 nan 0.000 0.432 346 A N -0.461 122.374 122.820 0.024 0.000 1.877 346 A HA -0.266 4.064 4.320 0.017 0.000 0.216 346 A C 2.189 179.780 177.584 0.013 0.000 1.186 346 A CA 1.677 53.723 52.037 0.014 0.000 0.620 346 A CB -0.499 18.497 19.000 -0.006 0.000 0.822 346 A HN 0.484 nan 8.150 nan 0.000 0.443 347 Q N -1.954 117.855 119.800 0.015 0.000 2.084 347 Q HA -0.142 4.209 4.340 0.017 0.000 0.202 347 Q C 1.922 177.932 176.000 0.017 0.000 0.978 347 Q CA 1.572 57.374 55.803 -0.002 0.000 0.844 347 Q CB -0.300 28.436 28.738 -0.003 0.000 0.898 347 Q HN 0.725 nan 8.270 nan 0.000 0.426 348 F N 1.459 121.377 119.950 -0.054 0.000 2.102 348 F HA -0.148 4.390 4.527 0.018 0.000 0.298 348 F C 2.182 177.974 175.800 -0.012 0.000 1.105 348 F CA 1.367 59.356 58.000 -0.017 0.000 1.239 348 F CB 0.082 39.021 39.000 -0.101 0.000 0.991 348 F HN -0.131 nan 8.300 nan 0.000 0.474 349 R N -0.214 120.342 120.500 0.094 0.000 2.091 349 R HA -0.225 4.125 4.340 0.017 0.000 0.238 349 R C 2.324 178.546 176.300 -0.131 0.000 1.136 349 R CA 1.895 57.999 56.100 0.007 0.000 0.959 349 R CB -0.701 29.628 30.300 0.048 0.000 0.856 349 R HN 0.461 nan 8.270 nan 0.000 0.437 350 Q N 0.866 120.584 119.800 -0.137 0.000 2.049 350 Q HA -0.157 4.193 4.340 0.017 0.000 0.198 350 Q C 1.496 177.339 176.000 -0.262 0.000 0.971 350 Q CA 1.486 57.172 55.803 -0.194 0.000 0.833 350 Q CB 0.232 28.889 28.738 -0.136 0.000 0.896 350 Q HN 0.359 nan 8.270 nan 0.000 0.434 351 E N -0.989 119.032 120.200 -0.298 0.000 2.158 351 E HA -0.107 4.254 4.350 0.017 0.000 0.191 351 E C 1.499 177.702 176.600 -0.662 0.000 0.982 351 E CA 0.792 56.920 56.400 -0.455 0.000 0.823 351 E CB 0.246 29.650 29.700 -0.494 0.000 0.766 351 E HN 0.417 nan 8.360 nan 0.000 0.468 352 H N -1.493 117.306 119.070 -0.451 0.000 3.046 352 H HA 0.145 4.712 4.556 0.017 0.000 0.262 352 H C 1.345 176.489 175.328 -0.305 0.000 1.044 352 H CA 1.365 57.121 56.048 -0.486 0.000 1.209 352 H CB 1.027 30.185 29.762 -1.006 0.000 1.507 352 H HN 0.178 nan 8.280 nan 0.000 0.507 353 T N -2.776 111.647 114.554 -0.219 0.000 3.132 353 T HA 0.477 4.838 4.350 0.017 0.000 0.274 353 T C 1.098 175.696 174.700 -0.170 0.000 1.011 353 T CA 0.309 62.359 62.100 -0.082 0.000 0.899 353 T CB 0.148 69.033 68.868 0.029 0.000 1.089 353 T HN 0.266 nan 8.240 nan 0.000 0.543 354 A N 0.339 122.999 122.820 -0.267 0.000 2.783 354 A HA 0.136 4.467 4.320 0.017 0.000 0.292 354 A C 0.821 178.112 177.584 -0.488 0.000 1.495 354 A CA 0.651 52.451 52.037 -0.395 0.000 0.787 354 A CB -2.350 16.412 19.000 -0.396 0.000 1.017 354 A HN 1.702 nan 8.150 nan 0.000 0.516 355 A N -1.277 121.328 122.820 -0.359 0.000 2.286 355 A HA 0.777 5.107 4.320 0.017 0.000 0.286 355 A C 0.342 177.671 177.584 -0.425 0.000 1.097 355 A CA 0.009 51.879 52.037 -0.278 0.000 0.821 355 A CB 0.248 19.192 19.000 -0.093 0.000 1.076 355 A HN 0.943 nan 8.150 nan 0.000 0.490 356 F N 0.375 120.277 119.950 -0.081 0.000 2.693 356 F HA 0.185 4.723 4.527 0.018 0.000 0.303 356 F C 0.676 176.385 175.800 -0.152 0.000 1.097 356 F CA 0.636 58.555 58.000 -0.134 0.000 1.330 356 F CB -0.492 38.393 39.000 -0.191 0.000 1.067 356 F HN 0.802 nan 8.300 nan 0.000 0.565 357 E N 0.000 120.206 120.200 0.010 0.000 2.725 357 E HA 0.000 4.360 4.350 0.017 0.000 0.291 357 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 357 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440