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 1h70_1_A DATA FIRST_RESID 0 DATA SEQUENCE FMFKHIIART PARSLVDGLT SSHLGKPDYA KALEQHNAYI RALQTCDVDI DATA SEQUENCE TLLPPDERFP DSVFVEDPVL CTSRCAIITR PGAESRRGET EIIEETVQRF DATA SEQUENCE YPGKVERIEA PGTVEAGDIM MVGDHFYIGE SARTNAEGAR QMIAILEKHG DATA SEQUENCE LSGSVVRLEK VLHLKTGLAY LEHNNLLAAG EFVSKPEFQD FNIIEIPEEE DATA SEQUENCE SYAANCIWVN ERVIMPAGYP RTREKIARLG YRVIEVDTSE YRKIDGGVSS DATA SEQUENCE MSLRF 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.830 175.800 0.050 0.000 0.967 0 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 0 F CB 0.000 38.967 39.000 -0.056 0.000 1.145 1 M N 2.986 122.416 119.600 -0.283 0.000 2.413 1 M HA 0.375 4.845 4.480 -0.016 0.000 0.287 1 M C -1.437 174.678 176.300 -0.309 0.000 1.186 1 M CA -0.697 54.350 55.300 -0.421 0.000 0.927 1 M CB 2.069 34.564 32.600 -0.175 0.000 1.715 1 M HN 0.762 nan 8.290 nan 0.000 0.478 2 F N 1.778 121.567 119.950 -0.268 0.000 2.418 2 F HA 0.287 4.803 4.527 -0.018 0.000 0.341 2 F C 1.513 177.170 175.800 -0.237 0.000 1.120 2 F CA -0.114 57.783 58.000 -0.172 0.000 1.232 2 F CB 1.167 40.059 39.000 -0.181 0.000 1.175 2 F HN 0.524 nan 8.300 nan 0.000 0.569 3 K N 0.662 121.007 120.400 -0.091 0.000 2.399 3 K HA 0.168 4.478 4.320 -0.016 0.000 0.196 3 K C -0.190 176.022 176.600 -0.647 0.000 1.117 3 K CA 0.195 56.255 56.287 -0.378 0.000 0.965 3 K CB 0.573 32.789 32.500 -0.474 0.000 0.983 3 K HN 0.525 nan 8.250 nan 0.000 0.531 4 H N -0.453 118.329 119.070 -0.479 0.000 2.928 4 H HA 0.453 4.999 4.556 -0.017 0.000 0.371 4 H C -1.025 173.817 175.328 -0.811 0.000 1.186 4 H CA -0.765 54.854 56.048 -0.714 0.000 1.134 4 H CB 2.209 31.224 29.762 -1.245 0.000 1.824 4 H HN -0.129 nan 8.280 nan 0.000 0.554 5 I N 1.897 122.226 120.570 -0.402 0.000 2.647 5 I HA 0.305 4.465 4.170 -0.016 0.000 0.295 5 I C -0.583 175.434 176.117 -0.166 0.000 1.078 5 I CA -0.398 60.722 61.300 -0.300 0.000 1.048 5 I CB 2.358 40.215 38.000 -0.238 0.000 1.239 5 I HN 0.292 nan 8.210 nan 0.000 0.421 6 I N 4.932 125.472 120.570 -0.050 0.000 2.474 6 I HA 0.825 4.985 4.170 -0.016 0.000 0.294 6 I C -0.244 175.913 176.117 0.066 0.000 1.005 6 I CA -0.316 61.012 61.300 0.046 0.000 1.113 6 I CB 1.923 39.993 38.000 0.116 0.000 1.289 6 I HN 0.630 nan 8.210 nan 0.000 0.436 7 A N 5.708 128.586 122.820 0.096 0.000 2.583 7 A HA 0.893 5.203 4.320 -0.016 0.000 0.289 7 A C -1.225 176.451 177.584 0.154 0.000 1.151 7 A CA -0.721 51.410 52.037 0.156 0.000 0.695 7 A CB 2.324 21.444 19.000 0.199 0.000 1.290 7 A HN 0.704 nan 8.150 nan 0.000 0.419 8 R N 0.326 120.923 120.500 0.162 0.000 2.564 8 R HA 0.504 4.834 4.340 -0.016 0.000 0.284 8 R C -1.134 175.093 176.300 -0.122 0.000 1.031 8 R CA -0.279 55.849 56.100 0.046 0.000 0.904 8 R CB 1.748 32.054 30.300 0.010 0.000 1.199 8 R HN 0.800 nan 8.270 nan 0.000 0.443 9 T N 6.247 120.720 114.554 -0.135 0.000 2.933 9 T HA 0.088 4.428 4.350 -0.016 0.000 0.306 9 T C -2.229 172.322 174.700 -0.248 0.000 1.045 9 T CA -0.375 61.553 62.100 -0.288 0.000 1.143 9 T CB 0.531 69.360 68.868 -0.066 0.000 1.003 9 T HN 0.434 nan 8.240 nan 0.000 0.540 10 P HA 0.344 nan 4.420 nan 0.000 0.271 10 P C -0.826 176.550 177.300 0.128 0.000 1.218 10 P CA -0.516 62.561 63.100 -0.038 0.000 0.780 10 P CB 0.603 32.355 31.700 0.088 0.000 0.901 11 A N 3.546 126.399 122.820 0.054 0.000 2.264 11 A HA 0.302 4.612 4.320 -0.016 0.000 0.304 11 A C 1.557 178.965 177.584 -0.294 0.000 1.100 11 A CA -0.578 51.428 52.037 -0.052 0.000 0.839 11 A CB 0.322 19.291 19.000 -0.052 0.000 1.121 11 A HN 0.471 nan 8.150 nan 0.000 0.496 12 R N 0.320 120.459 120.500 -0.601 0.000 2.120 12 R HA -0.113 4.218 4.340 -0.016 0.000 0.234 12 R C 2.056 178.112 176.300 -0.407 0.000 1.123 12 R CA 1.632 57.167 56.100 -0.943 0.000 0.975 12 R CB -0.255 29.650 30.300 -0.658 0.000 0.866 12 R HN 0.851 nan 8.270 nan 0.000 0.446 13 S N 0.876 116.441 115.700 -0.225 0.000 2.595 13 S HA -0.088 4.372 4.470 -0.016 0.000 0.235 13 S C 1.817 176.385 174.600 -0.052 0.000 0.974 13 S CA 0.451 58.583 58.200 -0.114 0.000 0.942 13 S CB -0.202 62.947 63.200 -0.084 0.000 0.766 13 S HN 0.222 nan 8.310 nan 0.000 0.536 14 L N 2.597 123.797 121.223 -0.039 0.000 2.081 14 L HA -0.120 4.210 4.340 -0.016 0.000 0.212 14 L C 2.499 179.389 176.870 0.035 0.000 1.080 14 L CA 1.854 56.712 54.840 0.030 0.000 0.754 14 L CB -0.711 41.401 42.059 0.087 0.000 0.893 14 L HN 0.400 nan 8.230 nan 0.000 0.433 15 V N -3.462 116.460 119.914 0.013 0.000 2.568 15 V HA -0.202 3.908 4.120 -0.016 0.000 0.253 15 V C 1.154 177.255 176.094 0.013 0.000 1.072 15 V CA 2.069 64.377 62.300 0.014 0.000 1.084 15 V CB -0.988 30.839 31.823 0.005 0.000 0.676 15 V HN 0.469 nan 8.190 nan 0.000 0.469 16 D N 1.385 121.790 120.400 0.009 0.000 2.427 16 D HA 0.291 4.921 4.640 -0.016 0.000 0.224 16 D C 1.082 177.405 176.300 0.038 0.000 1.157 16 D CA 0.656 54.664 54.000 0.013 0.000 0.828 16 D CB 0.394 41.191 40.800 -0.005 0.000 0.974 16 D HN 0.621 nan 8.370 nan 0.000 0.498 17 G N 0.476 109.317 108.800 0.068 0.000 2.544 17 G HA2 0.264 4.214 3.960 -0.016 0.000 0.242 17 G HA3 0.264 4.214 3.960 -0.016 0.000 0.242 17 G C 0.413 175.375 174.900 0.102 0.000 1.247 17 G CA -0.488 44.684 45.100 0.119 0.000 0.840 17 G HN 0.175 nan 8.290 nan 0.000 0.578 18 L N 0.417 121.710 121.223 0.117 0.000 2.485 18 L HA 0.394 4.724 4.340 -0.016 0.000 0.275 18 L C 0.924 177.828 176.870 0.057 0.000 1.207 18 L CA 0.412 55.297 54.840 0.075 0.000 0.855 18 L CB 0.786 42.894 42.059 0.081 0.000 1.114 18 L HN 0.567 nan 8.230 nan 0.000 0.485 19 T N -0.171 114.389 114.554 0.009 0.000 2.957 19 T HA 0.274 4.614 4.350 -0.016 0.000 0.336 19 T C 0.117 174.773 174.700 -0.073 0.000 1.462 19 T CA -0.121 61.965 62.100 -0.024 0.000 1.073 19 T CB 1.431 70.280 68.868 -0.032 0.000 1.319 19 T HN 0.642 nan 8.240 nan 0.000 0.485 20 S N 1.343 116.994 115.700 -0.082 0.000 2.578 20 S HA 0.406 4.867 4.470 -0.016 0.000 0.231 20 S C 0.550 175.049 174.600 -0.168 0.000 0.994 20 S CA -0.382 57.756 58.200 -0.103 0.000 0.956 20 S CB 0.254 63.428 63.200 -0.043 0.000 0.870 20 S HN 0.473 nan 8.310 nan 0.000 0.494 21 S N 1.513 117.098 115.700 -0.191 0.000 2.730 21 S HA 0.471 4.931 4.470 -0.016 0.000 0.284 21 S C -0.309 174.057 174.600 -0.390 0.000 1.153 21 S CA -0.689 57.410 58.200 -0.169 0.000 0.995 21 S CB 0.369 63.536 63.200 -0.054 0.000 1.058 21 S HN 0.514 nan 8.310 nan 0.000 0.552 22 H N 0.911 119.983 119.070 0.003 0.000 2.624 22 H HA 0.301 4.847 4.556 -0.017 0.000 0.233 22 H C -0.544 174.782 175.328 -0.004 0.000 1.376 22 H CA 0.044 56.093 56.048 0.002 0.000 1.137 22 H CB -0.147 29.616 29.762 0.002 0.000 1.867 22 H HN 0.265 nan 8.280 nan 0.000 0.547 23 L N 0.146 121.394 121.223 0.041 0.000 2.769 23 L HA 0.308 4.639 4.340 -0.016 0.000 0.240 23 L C 1.017 177.891 176.870 0.006 0.000 1.163 23 L CA 0.084 54.935 54.840 0.018 0.000 0.962 23 L CB 0.609 42.659 42.059 -0.015 0.000 1.258 23 L HN 0.521 nan 8.230 nan 0.000 0.513 24 G N 1.302 110.110 108.800 0.014 0.000 2.661 24 G HA2 -0.173 3.777 3.960 -0.016 0.000 0.685 24 G HA3 -0.173 3.777 3.960 -0.016 0.000 0.685 24 G C -0.698 174.199 174.900 -0.005 0.000 1.298 24 G CA -0.581 44.523 45.100 0.007 0.000 0.855 24 G HN 0.262 nan 8.290 nan 0.000 0.560 25 K N 0.064 120.461 120.400 -0.003 0.000 2.110 25 K HA 0.693 5.003 4.320 -0.016 0.000 0.263 25 K C -2.679 173.913 176.600 -0.014 0.000 0.975 25 K CA -1.730 54.554 56.287 -0.005 0.000 0.895 25 K CB 1.754 34.255 32.500 0.001 0.000 1.060 25 K HN 0.295 nan 8.250 nan 0.000 0.448 26 P HA -0.066 nan 4.420 nan 0.000 0.266 26 P C -1.065 176.223 177.300 -0.019 0.000 1.195 26 P CA 0.052 63.123 63.100 -0.048 0.000 0.768 26 P CB 0.410 32.072 31.700 -0.063 0.000 0.838 27 D N 2.058 122.437 120.400 -0.035 0.000 2.359 27 D HA 0.009 4.639 4.640 -0.016 0.000 0.230 27 D C 0.660 176.963 176.300 0.006 0.000 1.118 27 D CA -0.531 53.467 54.000 -0.004 0.000 0.844 27 D CB 0.130 40.916 40.800 -0.024 0.000 1.059 27 D HN 0.299 nan 8.370 nan 0.000 0.493 28 Y N 4.676 124.943 120.300 -0.055 0.000 2.114 28 Y HA -0.249 4.291 4.550 -0.017 0.000 0.282 28 Y C 2.048 177.928 175.900 -0.033 0.000 1.165 28 Y CA 2.481 60.551 58.100 -0.050 0.000 1.148 28 Y CB -0.465 37.975 38.460 -0.033 0.000 0.972 28 Y HN 0.514 nan 8.280 nan 0.000 0.504 29 A N 0.143 122.857 122.820 -0.177 0.000 1.908 29 A HA -0.256 4.054 4.320 -0.016 0.000 0.218 29 A C 2.349 179.813 177.584 -0.200 0.000 1.181 29 A CA 2.096 53.993 52.037 -0.234 0.000 0.627 29 A CB -0.830 18.125 19.000 -0.075 0.000 0.818 29 A HN 0.541 nan 8.150 nan 0.000 0.445 30 K N -0.438 119.886 120.400 -0.127 0.000 2.097 30 K HA -0.032 4.278 4.320 -0.016 0.000 0.205 30 K C 2.094 178.630 176.600 -0.107 0.000 1.050 30 K CA 1.113 57.345 56.287 -0.091 0.000 0.938 30 K CB -0.304 32.157 32.500 -0.064 0.000 0.718 30 K HN 0.369 nan 8.250 nan 0.000 0.442 31 A N 1.086 123.800 122.820 -0.178 0.000 1.930 31 A HA -0.134 4.176 4.320 -0.016 0.000 0.217 31 A C 2.001 179.568 177.584 -0.028 0.000 1.175 31 A CA 1.118 53.039 52.037 -0.194 0.000 0.627 31 A CB -0.526 18.286 19.000 -0.314 0.000 0.815 31 A HN 0.361 nan 8.150 nan 0.000 0.443 32 L N -0.039 121.055 121.223 -0.215 0.000 2.046 32 L HA -0.149 4.181 4.340 -0.016 0.000 0.208 32 L C 2.279 179.151 176.870 0.003 0.000 1.077 32 L CA 2.135 56.880 54.840 -0.160 0.000 0.747 32 L CB -0.499 41.327 42.059 -0.388 0.000 0.896 32 L HN 0.373 nan 8.230 nan 0.000 0.432 33 E N -0.532 119.655 120.200 -0.023 0.000 2.110 33 E HA -0.239 4.101 4.350 -0.016 0.000 0.193 33 E C 2.129 178.782 176.600 0.089 0.000 0.988 33 E CA 1.287 57.702 56.400 0.026 0.000 0.804 33 E CB -0.223 29.479 29.700 0.003 0.000 0.745 33 E HN 0.689 nan 8.360 nan 0.000 0.458 34 Q N -0.403 119.475 119.800 0.129 0.000 2.119 34 Q HA -0.164 4.166 4.340 -0.016 0.000 0.201 34 Q C 2.080 178.227 176.000 0.245 0.000 0.972 34 Q CA 1.256 57.178 55.803 0.199 0.000 0.847 34 Q CB -0.264 28.631 28.738 0.263 0.000 0.903 34 Q HN 0.415 nan 8.270 nan 0.000 0.433 35 H N 0.710 119.899 119.070 0.198 0.000 2.389 35 H HA -0.096 4.450 4.556 -0.017 0.000 0.299 35 H C 1.933 177.353 175.328 0.153 0.000 1.081 35 H CA 1.658 57.792 56.048 0.144 0.000 1.345 35 H CB 0.118 29.948 29.762 0.113 0.000 1.393 35 H HN 0.172 nan 8.280 nan 0.000 0.520 36 N N 0.118 118.941 118.700 0.204 0.000 2.084 36 N HA -0.126 4.604 4.740 -0.016 0.000 0.190 36 N C 1.965 177.516 175.510 0.069 0.000 1.030 36 N CA 1.545 54.666 53.050 0.119 0.000 0.849 36 N CB -0.477 38.064 38.487 0.089 0.000 1.012 36 N HN 0.430 nan 8.380 nan 0.000 0.423 37 A N -0.764 122.107 122.820 0.085 0.000 1.940 37 A HA -0.165 4.145 4.320 -0.016 0.000 0.219 37 A C 2.174 179.800 177.584 0.070 0.000 1.176 37 A CA 1.384 53.462 52.037 0.068 0.000 0.631 37 A CB -1.182 17.868 19.000 0.083 0.000 0.814 37 A HN 0.602 nan 8.150 nan 0.000 0.446 38 Y N 0.562 120.813 120.300 -0.081 0.000 2.200 38 Y HA -0.160 4.380 4.550 -0.017 0.000 0.290 38 Y C 2.000 177.801 175.900 -0.165 0.000 1.137 38 Y CA 1.394 59.408 58.100 -0.142 0.000 1.163 38 Y CB -0.116 38.197 38.460 -0.244 0.000 0.988 38 Y HN 0.231 nan 8.280 nan 0.000 0.518 39 I N 0.667 121.135 120.570 -0.171 0.000 2.226 39 I HA -0.273 3.887 4.170 -0.016 0.000 0.245 39 I C 2.320 178.341 176.117 -0.160 0.000 1.100 39 I CA 1.504 62.674 61.300 -0.216 0.000 1.374 39 I CB -1.199 36.748 38.000 -0.088 0.000 1.057 39 I HN 0.311 nan 8.210 nan 0.000 0.413 40 R N 0.721 121.168 120.500 -0.089 0.000 2.115 40 R HA -0.079 4.251 4.340 -0.016 0.000 0.230 40 R C 2.355 178.600 176.300 -0.092 0.000 1.111 40 R CA 1.370 57.429 56.100 -0.068 0.000 0.976 40 R CB -0.348 29.934 30.300 -0.030 0.000 0.870 40 R HN 0.345 nan 8.270 nan 0.000 0.445 41 A N 1.392 124.146 122.820 -0.111 0.000 1.873 41 A HA -0.102 4.208 4.320 -0.016 0.000 0.215 41 A C 2.158 179.633 177.584 -0.181 0.000 1.186 41 A CA 1.050 53.013 52.037 -0.122 0.000 0.616 41 A CB -0.479 18.458 19.000 -0.104 0.000 0.823 41 A HN 0.167 nan 8.150 nan 0.000 0.442 42 L N -0.676 120.384 121.223 -0.273 0.000 2.191 42 L HA -0.210 4.120 4.340 -0.016 0.000 0.212 42 L C 2.627 179.377 176.870 -0.200 0.000 1.103 42 L CA 1.095 55.761 54.840 -0.290 0.000 0.769 42 L CB -0.412 41.400 42.059 -0.411 0.000 0.908 42 L HN 0.481 nan 8.230 nan 0.000 0.438 43 Q N -0.776 118.930 119.800 -0.157 0.000 2.437 43 Q HA -0.138 4.193 4.340 -0.016 0.000 0.210 43 Q C 1.787 177.725 176.000 -0.103 0.000 0.972 43 Q CA 1.608 57.343 55.803 -0.113 0.000 0.903 43 Q CB -0.006 28.683 28.738 -0.083 0.000 0.967 43 Q HN 0.588 nan 8.270 nan 0.000 0.486 44 T N -4.239 110.248 114.554 -0.112 0.000 3.122 44 T HA 0.092 4.432 4.350 -0.016 0.000 0.250 44 T C 1.120 175.748 174.700 -0.121 0.000 1.067 44 T CA -0.263 61.776 62.100 -0.100 0.000 0.966 44 T CB -0.061 68.756 68.868 -0.085 0.000 1.002 44 T HN 0.157 nan 8.240 nan 0.000 0.542 45 C N 2.197 121.409 119.300 -0.148 0.000 2.688 45 C HA 0.312 4.762 4.460 -0.016 0.000 0.297 45 C C 0.235 175.121 174.990 -0.174 0.000 1.308 45 C CA -0.854 58.056 59.018 -0.179 0.000 1.726 45 C CB -1.532 26.078 27.740 -0.217 0.000 1.982 45 C HN 0.570 nan 8.230 nan 0.000 0.604 46 D N 0.868 121.184 120.400 -0.140 0.000 2.723 46 D HA -0.128 4.502 4.640 -0.016 0.000 0.236 46 D C -0.102 176.111 176.300 -0.145 0.000 1.138 46 D CA 1.360 55.282 54.000 -0.129 0.000 0.676 46 D CB -1.362 39.364 40.800 -0.124 0.000 1.069 46 D HN 0.548 nan 8.370 nan 0.000 0.430 47 V N -2.589 117.235 119.914 -0.149 0.000 3.040 47 V HA 0.787 4.898 4.120 -0.016 0.000 0.312 47 V C -0.057 175.956 176.094 -0.136 0.000 1.115 47 V CA -1.247 60.949 62.300 -0.173 0.000 0.998 47 V CB 2.686 34.394 31.823 -0.192 0.000 1.042 47 V HN 0.002 nan 8.190 nan 0.000 0.433 48 D N 1.324 121.652 120.400 -0.120 0.000 2.277 48 D HA 0.686 5.316 4.640 -0.016 0.000 0.250 48 D C -0.523 175.775 176.300 -0.003 0.000 1.032 48 D CA -0.523 53.467 54.000 -0.017 0.000 0.947 48 D CB 1.692 42.533 40.800 0.069 0.000 1.159 48 D HN 0.629 nan 8.370 nan 0.000 0.460 49 I N 0.210 120.785 120.570 0.009 0.000 2.465 49 I HA 0.278 4.438 4.170 -0.016 0.000 0.291 49 I C -0.474 175.674 176.117 0.052 0.000 1.014 49 I CA -0.695 60.600 61.300 -0.010 0.000 1.093 49 I CB 2.282 40.256 38.000 -0.044 0.000 1.267 49 I HN 0.300 nan 8.210 nan 0.000 0.431 50 T N 7.008 121.605 114.554 0.071 0.000 2.788 50 T HA 0.423 4.763 4.350 -0.016 0.000 0.296 50 T C -0.649 174.109 174.700 0.096 0.000 1.009 50 T CA -0.288 61.886 62.100 0.122 0.000 0.949 50 T CB 0.805 69.813 68.868 0.233 0.000 0.946 50 T HN 0.186 nan 8.240 nan 0.000 0.453 51 L N 6.137 127.412 121.223 0.086 0.000 2.276 51 L HA 0.556 4.886 4.340 -0.016 0.000 0.286 51 L C -0.803 176.117 176.870 0.083 0.000 1.024 51 L CA -0.531 54.365 54.840 0.093 0.000 0.826 51 L CB 0.231 42.344 42.059 0.091 0.000 1.211 51 L HN 0.557 nan 8.230 nan 0.000 0.422 52 L N 6.594 127.866 121.223 0.082 0.000 2.421 52 L HA 0.571 4.901 4.340 -0.016 0.000 0.263 52 L C -1.874 175.023 176.870 0.045 0.000 1.122 52 L CA -1.896 52.981 54.840 0.061 0.000 0.804 52 L CB 0.662 42.756 42.059 0.058 0.000 1.150 52 L HN 0.489 nan 8.230 nan 0.000 0.457 53 P HA 0.208 nan 4.420 nan 0.000 0.274 53 P C -2.656 174.659 177.300 0.025 0.000 1.237 53 P CA -1.595 61.524 63.100 0.032 0.000 0.793 53 P CB -0.136 31.583 31.700 0.033 0.000 0.977 54 P HA 0.126 nan 4.420 nan 0.000 0.272 54 P C -0.627 176.695 177.300 0.036 0.000 1.223 54 P CA 0.463 63.574 63.100 0.019 0.000 0.784 54 P CB 0.498 32.212 31.700 0.022 0.000 0.923 55 D N 1.461 121.895 120.400 0.057 0.000 2.473 55 D HA 0.058 4.688 4.640 -0.016 0.000 0.253 55 D C 0.790 177.133 176.300 0.072 0.000 1.233 55 D CA -0.336 53.723 54.000 0.097 0.000 0.908 55 D CB 0.975 41.898 40.800 0.205 0.000 1.170 55 D HN 0.117 nan 8.370 nan 0.000 0.558 56 E N 2.308 122.510 120.200 0.004 0.000 2.265 56 E HA -0.123 4.217 4.350 -0.016 0.000 0.196 56 E C 1.394 177.939 176.600 -0.092 0.000 0.996 56 E CA 0.642 57.012 56.400 -0.050 0.000 0.832 56 E CB 0.212 29.870 29.700 -0.071 0.000 0.756 56 E HN 0.532 nan 8.360 nan 0.000 0.491 57 R N -0.502 119.914 120.500 -0.140 0.000 2.237 57 R HA 0.002 4.332 4.340 -0.016 0.000 0.219 57 R C 0.241 176.161 176.300 -0.633 0.000 1.080 57 R CA 0.477 56.340 56.100 -0.396 0.000 0.995 57 R CB 0.025 29.993 30.300 -0.554 0.000 0.875 57 R HN 0.023 nan 8.270 nan 0.000 0.462 58 F N -0.217 119.728 119.950 -0.008 0.000 2.564 58 F HA 0.313 4.830 4.527 -0.016 0.000 0.368 58 F C -1.791 174.009 175.800 -0.000 0.000 1.127 58 F CA -2.613 55.390 58.000 0.005 0.000 1.170 58 F CB 1.897 40.904 39.000 0.012 0.000 1.397 58 F HN -0.260 nan 8.300 nan 0.000 0.493 59 P HA -0.196 nan 4.420 nan 0.000 0.217 59 P C 0.736 178.093 177.300 0.095 0.000 1.151 59 P CA 1.589 64.732 63.100 0.072 0.000 0.849 59 P CB 0.280 32.015 31.700 0.059 0.000 0.787 60 D N -1.910 118.588 120.400 0.162 0.000 2.342 60 D HA 0.027 4.658 4.640 -0.016 0.000 0.221 60 D C 1.394 177.759 176.300 0.108 0.000 1.101 60 D CA 0.366 54.483 54.000 0.195 0.000 0.837 60 D CB -0.028 40.986 40.800 0.356 0.000 0.938 60 D HN 0.237 nan 8.370 nan 0.000 0.508 61 S N -0.298 115.448 115.700 0.077 0.000 2.507 61 S HA -0.103 4.357 4.470 -0.016 0.000 0.235 61 S C 1.964 176.526 174.600 -0.064 0.000 0.988 61 S CA 0.141 58.356 58.200 0.026 0.000 0.944 61 S CB -0.153 63.087 63.200 0.065 0.000 0.762 61 S HN 0.141 nan 8.310 nan 0.000 0.526 62 V N 0.701 120.489 119.914 -0.209 0.000 2.626 62 V HA 0.117 4.227 4.120 -0.016 0.000 0.252 62 V C 0.513 176.431 176.094 -0.294 0.000 1.067 62 V CA 1.005 63.115 62.300 -0.317 0.000 1.081 62 V CB -0.738 30.791 31.823 -0.491 0.000 0.686 62 V HN 0.642 nan 8.190 nan 0.000 0.468 63 F N 0.840 120.809 119.950 0.031 0.000 2.640 63 F HA 0.203 4.722 4.527 -0.013 0.000 0.354 63 F C 1.509 177.305 175.800 -0.007 0.000 1.213 63 F CA 0.010 58.013 58.000 0.005 0.000 1.314 63 F CB 0.131 39.147 39.000 0.026 0.000 1.679 63 F HN 0.135 nan 8.300 nan 0.000 0.622 64 V N -1.611 118.377 119.914 0.124 0.000 3.026 64 V HA -0.231 3.879 4.120 -0.016 0.000 0.265 64 V C 1.930 178.055 176.094 0.052 0.000 1.121 64 V CA 1.933 64.274 62.300 0.068 0.000 1.142 64 V CB -0.623 31.236 31.823 0.061 0.000 0.730 64 V HN 0.677 nan 8.190 nan 0.000 0.503 65 E N 1.009 121.248 120.200 0.065 0.000 2.118 65 E HA -0.273 4.067 4.350 -0.016 0.000 0.195 65 E C 1.791 178.372 176.600 -0.032 0.000 0.992 65 E CA 1.917 58.323 56.400 0.011 0.000 0.804 65 E CB -0.188 29.505 29.700 -0.011 0.000 0.741 65 E HN 0.723 nan 8.360 nan 0.000 0.458 66 D N 0.302 120.686 120.400 -0.027 0.000 2.123 66 D HA -0.093 4.537 4.640 -0.016 0.000 0.200 66 D C -0.830 175.447 176.300 -0.039 0.000 0.976 66 D CA 1.154 55.120 54.000 -0.056 0.000 0.831 66 D CB -1.420 39.360 40.800 -0.033 0.000 0.974 66 D HN 0.381 nan 8.370 nan 0.000 0.469 67 P HA -0.009 nan 4.420 nan 0.000 0.234 67 P C 0.139 177.398 177.300 -0.068 0.000 1.167 67 P CA 0.638 63.707 63.100 -0.052 0.000 0.763 67 P CB 0.468 32.128 31.700 -0.067 0.000 0.835 68 V N -0.886 118.984 119.914 -0.073 0.000 3.120 68 V HA 0.350 4.460 4.120 -0.016 0.000 0.303 68 V C -1.016 175.009 176.094 -0.114 0.000 1.238 68 V CA -1.004 61.231 62.300 -0.108 0.000 1.008 68 V CB 2.568 34.319 31.823 -0.119 0.000 1.064 68 V HN -0.239 nan 8.190 nan 0.000 0.434 69 L N 2.798 123.922 121.223 -0.166 0.000 2.319 69 L HA 0.739 5.070 4.340 -0.016 0.000 0.281 69 L C -0.635 176.083 176.870 -0.253 0.000 1.005 69 L CA 0.180 54.923 54.840 -0.162 0.000 0.828 69 L CB 0.953 42.899 42.059 -0.189 0.000 1.227 69 L HN 0.857 nan 8.230 nan 0.000 0.415 70 C N 3.501 122.686 119.300 -0.192 0.000 2.273 70 C HA 0.810 5.261 4.460 -0.016 0.000 0.328 70 C C 0.871 175.843 174.990 -0.031 0.000 1.275 70 C CA -0.280 58.562 59.018 -0.292 0.000 1.704 70 C CB 0.295 27.822 27.740 -0.355 0.000 2.326 70 C HN 0.915 nan 8.230 nan 0.000 0.517 71 T N -0.552 113.964 114.554 -0.063 0.000 2.841 71 T HA 0.401 4.742 4.350 -0.016 0.000 0.276 71 T C 0.972 175.844 174.700 0.287 0.000 1.003 71 T CA 0.063 62.265 62.100 0.170 0.000 0.995 71 T CB 1.115 70.014 68.868 0.052 0.000 1.260 71 T HN 0.605 nan 8.240 nan 0.000 0.581 72 S N -0.536 115.342 115.700 0.297 0.000 2.561 72 S HA 0.091 4.551 4.470 -0.016 0.000 0.225 72 S C 1.524 176.268 174.600 0.240 0.000 0.977 72 S CA -0.342 58.037 58.200 0.299 0.000 0.926 72 S CB -0.334 63.014 63.200 0.245 0.000 0.769 72 S HN 0.653 nan 8.310 nan 0.000 0.533 73 R N 0.334 120.930 120.500 0.161 0.000 2.287 73 R HA 0.355 4.685 4.340 -0.016 0.000 0.197 73 R C 0.741 177.032 176.300 -0.016 0.000 0.900 73 R CA 0.796 56.954 56.100 0.097 0.000 1.052 73 R CB 0.269 30.612 30.300 0.073 0.000 1.117 73 R HN 0.655 nan 8.270 nan 0.000 0.568 74 C N -2.158 117.035 119.300 -0.178 0.000 3.259 74 C HA 0.853 5.303 4.460 -0.016 0.000 0.344 74 C C -1.234 173.262 174.990 -0.822 0.000 1.401 74 C CA -1.361 57.392 59.018 -0.442 0.000 1.219 74 C CB 1.383 28.671 27.740 -0.753 0.000 1.521 74 C HN 0.285 nan 8.230 nan 0.000 0.455 75 A N 0.613 122.836 122.820 -0.996 0.000 2.355 75 A HA 0.904 5.214 4.320 -0.016 0.000 0.317 75 A C -1.211 176.070 177.584 -0.505 0.000 1.094 75 A CA -0.493 50.980 52.037 -0.940 0.000 0.764 75 A CB 0.657 18.955 19.000 -1.170 0.000 1.230 75 A HN 0.972 nan 8.150 nan 0.000 0.448 76 I N 3.402 123.739 120.570 -0.389 0.000 2.411 76 I HA 0.277 4.438 4.170 -0.016 0.000 0.284 76 I C -0.424 175.572 176.117 -0.202 0.000 1.012 76 I CA -0.273 60.870 61.300 -0.262 0.000 1.119 76 I CB 1.465 39.317 38.000 -0.247 0.000 1.261 76 I HN 0.410 nan 8.210 nan 0.000 0.448 77 I N 5.440 125.916 120.570 -0.156 0.000 2.556 77 I HA 0.123 4.284 4.170 -0.016 0.000 0.284 77 I C 1.281 177.341 176.117 -0.095 0.000 1.114 77 I CA 0.179 61.409 61.300 -0.116 0.000 1.418 77 I CB 0.629 38.575 38.000 -0.090 0.000 1.394 77 I HN 0.716 nan 8.210 nan 0.000 0.552 78 T N 4.514 119.018 114.554 -0.082 0.000 2.914 78 T HA 0.457 4.797 4.350 -0.016 0.000 0.313 78 T C 0.317 174.991 174.700 -0.043 0.000 1.137 78 T CA -0.669 61.394 62.100 -0.062 0.000 0.946 78 T CB 1.072 69.908 68.868 -0.054 0.000 1.558 78 T HN 0.624 nan 8.240 nan 0.000 0.565 79 R N 0.882 121.367 120.500 -0.024 0.000 2.984 79 R HA 0.346 4.677 4.340 -0.016 0.000 0.252 79 R C -3.100 173.205 176.300 0.007 0.000 1.842 79 R CA -1.659 54.435 56.100 -0.011 0.000 1.389 79 R CB 1.075 31.369 30.300 -0.010 0.000 1.454 79 R HN 0.425 nan 8.270 nan 0.000 0.578 80 P HA -0.012 nan 4.420 nan 0.000 0.263 80 P C 0.582 177.909 177.300 0.045 0.000 1.175 80 P CA 0.529 63.653 63.100 0.039 0.000 0.761 80 P CB 1.061 32.787 31.700 0.044 0.000 0.794 81 G N 2.872 111.704 108.800 0.055 0.000 2.421 81 G HA2 -0.009 3.941 3.960 -0.016 0.000 0.217 81 G HA3 -0.009 3.941 3.960 -0.016 0.000 0.217 81 G C 0.496 175.424 174.900 0.047 0.000 1.143 81 G CA 0.442 45.569 45.100 0.044 0.000 0.784 81 G HN 0.725 nan 8.290 nan 0.000 0.541 82 A N 0.734 123.591 122.820 0.061 0.000 2.444 82 A HA 0.421 4.731 4.320 -0.016 0.000 0.273 82 A C 1.419 179.047 177.584 0.072 0.000 1.136 82 A CA -0.158 51.918 52.037 0.064 0.000 0.799 82 A CB 0.421 19.470 19.000 0.081 0.000 1.081 82 A HN 0.162 nan 8.150 nan 0.000 0.509 83 E N 2.026 122.263 120.200 0.061 0.000 2.065 83 E HA -0.213 4.127 4.350 -0.016 0.000 0.201 83 E C 2.349 179.006 176.600 0.094 0.000 1.016 83 E CA 2.147 58.586 56.400 0.065 0.000 0.818 83 E CB -0.395 29.334 29.700 0.047 0.000 0.749 83 E HN 0.900 nan 8.360 nan 0.000 0.453 84 S N -0.211 115.549 115.700 0.100 0.000 2.507 84 S HA -0.035 4.426 4.470 -0.016 0.000 0.235 84 S C 1.591 176.342 174.600 0.253 0.000 0.988 84 S CA 0.555 58.836 58.200 0.136 0.000 0.944 84 S CB -0.048 63.211 63.200 0.099 0.000 0.762 84 S HN 0.180 nan 8.310 nan 0.000 0.526 85 R N -0.053 120.569 120.500 0.203 0.000 2.404 85 R HA 0.342 4.672 4.340 -0.016 0.000 0.237 85 R C 2.157 178.509 176.300 0.087 0.000 0.907 85 R CA -0.151 56.061 56.100 0.186 0.000 1.063 85 R CB -0.062 30.322 30.300 0.141 0.000 1.134 85 R HN 0.348 nan 8.270 nan 0.000 0.529 86 R N 1.003 121.565 120.500 0.102 0.000 2.091 86 R HA -0.103 4.227 4.340 -0.016 0.000 0.238 86 R C 1.958 178.260 176.300 0.004 0.000 1.136 86 R CA 1.820 57.949 56.100 0.049 0.000 0.959 86 R CB -0.386 29.949 30.300 0.059 0.000 0.856 86 R HN 0.246 nan 8.270 nan 0.000 0.437 87 G N -0.098 108.744 108.800 0.070 0.000 2.625 87 G HA2 -0.194 3.757 3.960 -0.016 0.000 0.214 87 G HA3 -0.194 3.757 3.960 -0.016 0.000 0.214 87 G C 0.791 175.398 174.900 -0.489 0.000 1.132 87 G CA 0.272 45.371 45.100 -0.002 0.000 0.782 87 G HN 0.456 nan 8.290 nan 0.000 0.538 88 E N 0.409 120.204 120.200 -0.676 0.000 2.265 88 E HA -0.129 4.212 4.350 -0.016 0.000 0.196 88 E C 2.748 179.154 176.600 -0.323 0.000 0.996 88 E CA 1.282 57.270 56.400 -0.687 0.000 0.832 88 E CB -0.131 29.311 29.700 -0.430 0.000 0.756 88 E HN 0.608 nan 8.360 nan 0.000 0.491 89 T N -0.232 114.201 114.554 -0.202 0.000 2.833 89 T HA -0.135 4.205 4.350 -0.016 0.000 0.269 89 T C 1.634 176.273 174.700 -0.102 0.000 1.054 89 T CA 0.763 62.791 62.100 -0.120 0.000 1.135 89 T CB -0.033 68.787 68.868 -0.080 0.000 0.869 89 T HN 0.019 nan 8.240 nan 0.000 0.466 90 E N 1.831 121.967 120.200 -0.107 0.000 2.106 90 E HA -0.021 4.319 4.350 -0.016 0.000 0.192 90 E C 2.293 178.862 176.600 -0.052 0.000 0.984 90 E CA 1.242 57.607 56.400 -0.058 0.000 0.806 90 E CB -0.379 29.308 29.700 -0.021 0.000 0.750 90 E HN 0.853 nan 8.360 nan 0.000 0.458 91 I N -1.993 118.520 120.570 -0.095 0.000 3.428 91 I HA 0.117 4.277 4.170 -0.016 0.000 0.286 91 I C 2.057 178.150 176.117 -0.040 0.000 1.287 91 I CA 0.546 61.813 61.300 -0.055 0.000 1.396 91 I CB 0.051 38.014 38.000 -0.063 0.000 1.062 91 I HN -0.115 nan 8.210 nan 0.000 0.471 92 I N 0.612 121.151 120.570 -0.052 0.000 4.070 92 I HA 0.033 4.194 4.170 -0.016 0.000 0.328 92 I C 2.187 178.304 176.117 -0.001 0.000 1.298 92 I CA 0.283 61.572 61.300 -0.018 0.000 1.173 92 I CB 0.310 38.293 38.000 -0.029 0.000 1.051 92 I HN 0.179 nan 8.210 nan 0.000 0.409 93 E N 1.245 121.435 120.200 -0.015 0.000 2.085 93 E HA -0.337 4.003 4.350 -0.016 0.000 0.194 93 E C 1.958 178.566 176.600 0.014 0.000 0.994 93 E CA 1.860 58.255 56.400 -0.008 0.000 0.801 93 E CB 0.008 29.698 29.700 -0.017 0.000 0.743 93 E HN 0.536 nan 8.360 nan 0.000 0.453 94 E N -0.744 119.465 120.200 0.015 0.000 2.077 94 E HA -0.178 4.162 4.350 -0.016 0.000 0.193 94 E C 1.813 178.434 176.600 0.034 0.000 0.989 94 E CA 1.727 58.138 56.400 0.018 0.000 0.800 94 E CB 0.012 29.718 29.700 0.011 0.000 0.746 94 E HN 0.218 nan 8.360 nan 0.000 0.452 95 T N 0.391 114.984 114.554 0.065 0.000 2.708 95 T HA -0.129 4.212 4.350 -0.016 0.000 0.266 95 T C 1.921 176.757 174.700 0.228 0.000 1.037 95 T CA 1.359 63.539 62.100 0.135 0.000 1.146 95 T CB -0.209 68.765 68.868 0.176 0.000 0.865 95 T HN 0.033 nan 8.240 nan 0.000 0.435 96 V N 1.347 121.366 119.914 0.175 0.000 2.343 96 V HA -0.188 3.922 4.120 -0.016 0.000 0.247 96 V C 2.656 178.880 176.094 0.216 0.000 1.051 96 V CA 1.726 64.149 62.300 0.205 0.000 1.036 96 V CB -0.683 31.167 31.823 0.046 0.000 0.654 96 V HN 0.351 nan 8.190 nan 0.000 0.451 97 Q N 0.186 120.050 119.800 0.107 0.000 2.135 97 Q HA -0.213 4.117 4.340 -0.016 0.000 0.204 97 Q C 2.313 178.342 176.000 0.048 0.000 0.981 97 Q CA 1.869 57.716 55.803 0.073 0.000 0.856 97 Q CB -0.381 28.375 28.738 0.030 0.000 0.902 97 Q HN 0.544 nan 8.270 nan 0.000 0.425 98 R N -1.433 119.064 120.500 -0.005 0.000 2.115 98 R HA -0.076 4.254 4.340 -0.016 0.000 0.230 98 R C 1.498 177.657 176.300 -0.234 0.000 1.111 98 R CA 1.238 57.250 56.100 -0.146 0.000 0.976 98 R CB -0.134 30.012 30.300 -0.257 0.000 0.870 98 R HN 0.315 nan 8.270 nan 0.000 0.445 99 F N -1.625 118.299 119.950 -0.043 0.000 2.512 99 F HA 0.029 4.547 4.527 -0.015 0.000 0.296 99 F C 0.265 175.850 175.800 -0.359 0.000 1.110 99 F CA 0.489 58.378 58.000 -0.185 0.000 1.446 99 F CB 0.490 39.367 39.000 -0.204 0.000 1.092 99 F HN -0.044 nan 8.300 nan 0.000 0.554 100 Y N 0.593 120.952 120.300 0.099 0.000 2.470 100 Y HA 0.288 4.829 4.550 -0.016 0.000 0.352 100 Y C -2.422 173.485 175.900 0.010 0.000 0.967 100 Y CA -2.976 55.143 58.100 0.032 0.000 1.121 100 Y CB -0.100 38.336 38.460 -0.040 0.000 1.149 100 Y HN -0.214 nan 8.280 nan 0.000 0.641 101 P HA 0.079 nan 4.420 nan 0.000 0.267 101 P C 0.965 178.309 177.300 0.075 0.000 1.209 101 P CA 1.055 64.195 63.100 0.066 0.000 0.763 101 P CB 1.143 32.859 31.700 0.028 0.000 0.816 102 G N 3.212 112.049 108.800 0.061 0.000 2.179 102 G HA2 -0.292 3.658 3.960 -0.016 0.000 0.257 102 G HA3 -0.292 3.658 3.960 -0.016 0.000 0.257 102 G C 0.397 175.342 174.900 0.075 0.000 1.010 102 G CA 0.185 45.320 45.100 0.057 0.000 0.736 102 G HN 0.619 nan 8.290 nan 0.000 0.513 103 K N -0.656 119.795 120.400 0.085 0.000 3.054 103 K HA 0.390 4.700 4.320 -0.016 0.000 0.203 103 K C -0.174 176.403 176.600 -0.037 0.000 1.126 103 K CA -0.304 56.024 56.287 0.068 0.000 1.023 103 K CB 1.633 34.216 32.500 0.139 0.000 0.722 103 K HN 0.150 nan 8.250 nan 0.000 0.441 104 V N 1.988 121.883 119.914 -0.032 0.000 2.370 104 V HA 0.274 4.385 4.120 -0.016 0.000 0.283 104 V C 0.056 176.101 176.094 -0.082 0.000 1.023 104 V CA -0.593 61.648 62.300 -0.098 0.000 0.857 104 V CB 1.512 33.302 31.823 -0.055 0.000 0.985 104 V HN 0.186 nan 8.190 nan 0.000 0.443 105 E N 4.525 124.650 120.200 -0.125 0.000 2.264 105 E HA 0.731 5.071 4.350 -0.016 0.000 0.260 105 E C -0.625 175.918 176.600 -0.095 0.000 0.961 105 E CA -0.891 55.459 56.400 -0.084 0.000 0.834 105 E CB 2.841 32.491 29.700 -0.084 0.000 1.230 105 E HN 0.764 nan 8.360 nan 0.000 0.412 106 R N -0.299 120.160 120.500 -0.069 0.000 2.668 106 R HA 0.528 4.858 4.340 -0.016 0.000 0.272 106 R C -0.575 175.691 176.300 -0.055 0.000 1.019 106 R CA -0.822 55.238 56.100 -0.067 0.000 0.894 106 R CB 0.820 31.090 30.300 -0.051 0.000 1.228 106 R HN 0.237 nan 8.270 nan 0.000 0.460 107 I N 1.893 122.430 120.570 -0.055 0.000 2.519 107 I HA 0.264 4.424 4.170 -0.016 0.000 0.287 107 I C 0.380 176.480 176.117 -0.030 0.000 1.047 107 I CA -0.156 61.118 61.300 -0.043 0.000 1.381 107 I CB 1.145 39.120 38.000 -0.042 0.000 1.417 107 I HN 0.748 nan 8.210 nan 0.000 0.540 108 E N 2.471 122.657 120.200 -0.022 0.000 2.378 108 E HA 0.673 5.014 4.350 -0.016 0.000 0.265 108 E C -0.687 175.907 176.600 -0.009 0.000 0.932 108 E CA -1.037 55.354 56.400 -0.015 0.000 0.795 108 E CB 1.818 31.510 29.700 -0.013 0.000 1.296 108 E HN 0.679 nan 8.360 nan 0.000 0.438 109 A N 1.841 124.658 122.820 -0.005 0.000 2.483 109 A HA 0.196 4.506 4.320 -0.016 0.000 0.238 109 A C -1.708 175.874 177.584 -0.003 0.000 1.070 109 A CA -0.711 51.325 52.037 -0.001 0.000 0.770 109 A CB -0.315 18.686 19.000 0.001 0.000 1.008 109 A HN 0.435 nan 8.150 nan 0.000 0.497 110 P HA 0.171 nan 4.420 nan 0.000 0.243 110 P C 0.408 177.709 177.300 0.003 0.000 1.672 110 P CA 0.280 63.381 63.100 0.002 0.000 1.000 110 P CB -0.099 31.603 31.700 0.003 0.000 1.562 111 G N -0.591 108.209 108.800 -0.000 0.000 2.448 111 G HA2 0.448 4.398 3.960 -0.016 0.000 0.285 111 G HA3 0.448 4.398 3.960 -0.016 0.000 0.285 111 G C -0.953 173.948 174.900 0.003 0.000 1.176 111 G CA -0.063 45.037 45.100 -0.000 0.000 0.852 111 G HN 0.048 nan 8.290 nan 0.000 0.530 112 T N 0.083 114.641 114.554 0.007 0.000 2.928 112 T HA 0.519 4.860 4.350 -0.016 0.000 0.296 112 T C -0.951 173.760 174.700 0.017 0.000 1.000 112 T CA -0.215 61.893 62.100 0.014 0.000 0.989 112 T CB 1.544 70.424 68.868 0.019 0.000 1.005 112 T HN 0.385 nan 8.240 nan 0.000 0.442 113 V N 3.919 123.842 119.914 0.015 0.000 2.808 113 V HA 0.538 4.648 4.120 -0.016 0.000 0.308 113 V C -0.820 175.289 176.094 0.025 0.000 1.099 113 V CA -0.877 61.434 62.300 0.018 0.000 0.920 113 V CB 2.389 34.206 31.823 -0.010 0.000 1.014 113 V HN 0.846 nan 8.190 nan 0.000 0.425 114 E N 2.039 122.270 120.200 0.051 0.000 2.218 114 E HA 0.550 4.890 4.350 -0.016 0.000 0.263 114 E C 0.470 177.050 176.600 -0.035 0.000 0.879 114 E CA -0.469 55.950 56.400 0.033 0.000 0.762 114 E CB 2.098 31.888 29.700 0.149 0.000 1.166 114 E HN 0.815 nan 8.360 nan 0.000 0.415 115 A N 2.969 125.744 122.820 -0.076 0.000 2.225 115 A HA -0.075 4.235 4.320 -0.016 0.000 0.215 115 A C 1.875 179.387 177.584 -0.121 0.000 1.164 115 A CA 1.435 53.426 52.037 -0.076 0.000 0.710 115 A CB -0.452 18.511 19.000 -0.062 0.000 0.780 115 A HN 0.736 nan 8.150 nan 0.000 0.473 116 G N -0.779 107.843 108.800 -0.298 0.000 2.509 116 G HA2 -0.151 3.799 3.960 -0.016 0.000 0.218 116 G HA3 -0.151 3.799 3.960 -0.016 0.000 0.218 116 G C 0.939 175.734 174.900 -0.175 0.000 1.124 116 G CA 0.871 45.734 45.100 -0.396 0.000 0.776 116 G HN 0.472 nan 8.290 nan 0.000 0.547 117 D N 0.119 120.490 120.400 -0.049 0.000 2.349 117 D HA 0.107 4.737 4.640 -0.016 0.000 0.224 117 D C 0.579 176.915 176.300 0.060 0.000 1.029 117 D CA 0.206 54.257 54.000 0.084 0.000 0.879 117 D CB 0.437 41.326 40.800 0.147 0.000 0.906 117 D HN 0.283 nan 8.370 nan 0.000 0.528 118 I N 1.164 121.757 120.570 0.040 0.000 2.378 118 I HA 0.274 4.434 4.170 -0.016 0.000 0.291 118 I C -0.153 176.029 176.117 0.108 0.000 0.992 118 I CA -0.481 60.878 61.300 0.098 0.000 1.154 118 I CB 2.052 40.116 38.000 0.107 0.000 1.315 118 I HN -0.300 nan 8.210 nan 0.000 0.448 119 M N 7.911 127.593 119.600 0.137 0.000 2.125 119 M HA 0.449 4.919 4.480 -0.016 0.000 0.321 119 M C -0.979 175.370 176.300 0.081 0.000 0.983 119 M CA -0.619 54.736 55.300 0.092 0.000 0.934 119 M CB 1.539 34.138 32.600 -0.001 0.000 1.542 119 M HN 0.635 nan 8.290 nan 0.000 0.424 120 M N 6.267 125.860 119.600 -0.012 0.000 2.120 120 M HA 0.429 4.899 4.480 -0.016 0.000 0.354 120 M C -1.801 174.361 176.300 -0.229 0.000 1.287 120 M CA -0.334 54.757 55.300 -0.348 0.000 1.103 120 M CB 0.599 33.042 32.600 -0.262 0.000 1.623 120 M HN 0.531 nan 8.290 nan 0.000 0.471 121 V N 6.680 126.381 119.914 -0.355 0.000 2.340 121 V HA 0.579 4.689 4.120 -0.016 0.000 0.277 121 V C 0.695 176.596 176.094 -0.323 0.000 1.017 121 V CA 0.239 62.296 62.300 -0.405 0.000 0.820 121 V CB 0.019 31.616 31.823 -0.378 0.000 1.028 121 V HN 1.223 nan 8.190 nan 0.000 0.436 122 G N 4.689 113.305 108.800 -0.307 0.000 2.556 122 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.283 122 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.283 122 G C 0.298 174.998 174.900 -0.332 0.000 1.177 122 G CA 0.584 45.496 45.100 -0.313 0.000 0.978 122 G HN 0.575 nan 8.290 nan 0.000 0.554 123 D N 0.912 121.190 120.400 -0.203 0.000 2.340 123 D HA 0.220 4.851 4.640 -0.016 0.000 0.217 123 D C 0.668 176.910 176.300 -0.096 0.000 1.081 123 D CA 0.415 54.348 54.000 -0.111 0.000 0.842 123 D CB 0.131 40.928 40.800 -0.005 0.000 0.934 123 D HN 0.489 nan 8.370 nan 0.000 0.511 124 H N -0.494 118.380 119.070 -0.327 0.000 2.458 124 H HA 0.330 4.875 4.556 -0.017 0.000 0.330 124 H C -1.135 173.879 175.328 -0.523 0.000 1.111 124 H CA -0.403 55.461 56.048 -0.306 0.000 1.245 124 H CB 0.448 30.003 29.762 -0.346 0.000 1.456 124 H HN -0.279 nan 8.280 nan 0.000 0.488 125 F N 4.747 124.273 119.950 -0.706 0.000 2.427 125 F HA 0.252 4.768 4.527 -0.018 0.000 0.348 125 F C -0.977 174.573 175.800 -0.417 0.000 1.125 125 F CA -0.644 57.129 58.000 -0.378 0.000 0.989 125 F CB 0.591 39.447 39.000 -0.240 0.000 1.165 125 F HN 0.526 nan 8.300 nan 0.000 0.442 126 Y N 4.109 124.466 120.300 0.096 0.000 2.336 126 Y HA 0.527 5.068 4.550 -0.014 0.000 0.335 126 Y C 0.204 176.163 175.900 0.100 0.000 1.046 126 Y CA -0.459 57.728 58.100 0.145 0.000 1.198 126 Y CB 0.825 39.409 38.460 0.206 0.000 1.182 126 Y HN 0.345 nan 8.280 nan 0.000 0.502 127 I N 3.381 124.081 120.570 0.217 0.000 2.382 127 I HA 0.367 4.528 4.170 -0.016 0.000 0.286 127 I C 0.568 176.770 176.117 0.142 0.000 1.002 127 I CA -0.722 60.663 61.300 0.140 0.000 1.135 127 I CB 1.513 39.559 38.000 0.077 0.000 1.288 127 I HN 0.755 nan 8.210 nan 0.000 0.448 128 G N 4.250 113.129 108.800 0.132 0.000 2.432 128 G HA2 0.180 4.130 3.960 -0.016 0.000 0.257 128 G HA3 0.180 4.130 3.960 -0.016 0.000 0.257 128 G C -0.353 174.618 174.900 0.118 0.000 1.238 128 G CA -0.303 44.882 45.100 0.141 0.000 0.838 128 G HN 0.719 nan 8.290 nan 0.000 0.547 129 E N 1.000 121.267 120.200 0.111 0.000 2.001 129 E HA 0.384 4.724 4.350 -0.016 0.000 0.279 129 E C 0.411 177.058 176.600 0.077 0.000 1.045 129 E CA -0.474 55.975 56.400 0.081 0.000 0.833 129 E CB 0.317 30.056 29.700 0.066 0.000 1.077 129 E HN 0.501 nan 8.360 nan 0.000 0.397 130 S N 2.688 118.427 115.700 0.065 0.000 2.874 130 S HA 0.614 5.074 4.470 -0.016 0.000 0.318 130 S C 0.959 175.569 174.600 0.017 0.000 1.109 130 S CA -0.194 58.031 58.200 0.042 0.000 0.878 130 S CB 1.008 64.229 63.200 0.035 0.000 1.307 130 S HN 0.409 nan 8.310 nan 0.000 0.592 131 A N 0.102 122.915 122.820 -0.012 0.000 2.119 131 A HA 0.130 4.440 4.320 -0.016 0.000 0.217 131 A C 2.041 179.620 177.584 -0.009 0.000 1.153 131 A CA 0.507 52.536 52.037 -0.014 0.000 0.692 131 A CB -0.520 18.462 19.000 -0.030 0.000 0.799 131 A HN 0.592 nan 8.150 nan 0.000 0.458 132 R N -0.857 119.635 120.500 -0.012 0.000 2.225 132 R HA 0.109 4.439 4.340 -0.016 0.000 0.194 132 R C -0.291 176.045 176.300 0.059 0.000 0.957 132 R CA 0.616 56.732 56.100 0.026 0.000 1.042 132 R CB -0.318 30.005 30.300 0.038 0.000 1.004 132 R HN 0.299 nan 8.270 nan 0.000 0.509 133 T N 3.197 117.789 114.554 0.064 0.000 2.809 133 T HA 0.214 4.554 4.350 -0.016 0.000 0.296 133 T C -0.314 174.413 174.700 0.045 0.000 1.015 133 T CA -0.843 61.294 62.100 0.061 0.000 0.954 133 T CB 1.129 70.047 68.868 0.083 0.000 0.950 133 T HN 0.200 nan 8.240 nan 0.000 0.450 134 N N 1.958 120.677 118.700 0.032 0.000 2.458 134 N HA 0.495 5.225 4.740 -0.016 0.000 0.271 134 N C 1.356 176.880 175.510 0.024 0.000 1.210 134 N CA -0.640 52.426 53.050 0.026 0.000 0.978 134 N CB 0.536 39.035 38.487 0.019 0.000 1.206 134 N HN 0.365 nan 8.380 nan 0.000 0.536 135 A N -0.165 122.668 122.820 0.022 0.000 1.978 135 A HA -0.232 4.079 4.320 -0.016 0.000 0.220 135 A C 1.917 179.508 177.584 0.011 0.000 1.170 135 A CA 2.004 54.053 52.037 0.019 0.000 0.636 135 A CB -0.970 18.041 19.000 0.018 0.000 0.810 135 A HN 0.869 nan 8.150 nan 0.000 0.448 136 E N 0.103 120.308 120.200 0.008 0.000 2.072 136 E HA -0.012 4.328 4.350 -0.016 0.000 0.191 136 E C 1.972 178.571 176.600 -0.002 0.000 0.985 136 E CA 1.595 57.996 56.400 0.003 0.000 0.801 136 E CB -0.856 28.845 29.700 0.002 0.000 0.750 136 E HN 0.360 nan 8.360 nan 0.000 0.452 137 G N 0.398 109.199 108.800 0.001 0.000 2.421 137 G HA2 -0.218 3.732 3.960 -0.016 0.000 0.216 137 G HA3 -0.218 3.732 3.960 -0.016 0.000 0.216 137 G C 1.740 176.634 174.900 -0.010 0.000 1.171 137 G CA 1.161 46.258 45.100 -0.005 0.000 0.775 137 G HN 0.455 nan 8.290 nan 0.000 0.543 138 A N 0.740 123.560 122.820 0.000 0.000 1.883 138 A HA -0.076 4.234 4.320 -0.016 0.000 0.217 138 A C 2.325 179.900 177.584 -0.014 0.000 1.186 138 A CA 1.973 54.009 52.037 -0.001 0.000 0.624 138 A CB -0.531 18.480 19.000 0.018 0.000 0.822 138 A HN 0.366 nan 8.150 nan 0.000 0.444 139 R N -0.495 120.000 120.500 -0.009 0.000 2.083 139 R HA -0.211 4.119 4.340 -0.016 0.000 0.237 139 R C 2.383 178.669 176.300 -0.025 0.000 1.137 139 R CA 2.030 58.121 56.100 -0.013 0.000 0.951 139 R CB -0.388 29.907 30.300 -0.007 0.000 0.851 139 R HN 0.708 nan 8.270 nan 0.000 0.434 140 Q N -0.245 119.540 119.800 -0.026 0.000 2.084 140 Q HA -0.220 4.110 4.340 -0.016 0.000 0.202 140 Q C 2.112 178.082 176.000 -0.050 0.000 0.978 140 Q CA 1.950 57.733 55.803 -0.033 0.000 0.844 140 Q CB -0.125 28.595 28.738 -0.030 0.000 0.898 140 Q HN 0.277 nan 8.270 nan 0.000 0.426 141 M N 0.496 120.059 119.600 -0.061 0.000 2.117 141 M HA -0.125 4.345 4.480 -0.016 0.000 0.262 141 M C 1.738 177.973 176.300 -0.109 0.000 1.065 141 M CA 1.562 56.803 55.300 -0.098 0.000 1.114 141 M CB -0.109 32.429 32.600 -0.103 0.000 1.361 141 M HN 0.147 nan 8.290 nan 0.000 0.408 142 I N -0.075 120.447 120.570 -0.080 0.000 2.286 142 I HA -0.264 3.896 4.170 -0.016 0.000 0.248 142 I C 2.379 178.459 176.117 -0.063 0.000 1.115 142 I CA 1.150 62.402 61.300 -0.079 0.000 1.392 142 I CB -0.717 37.252 38.000 -0.053 0.000 1.065 142 I HN 0.411 nan 8.210 nan 0.000 0.418 143 A N 0.912 123.704 122.820 -0.048 0.000 1.902 143 A HA -0.168 4.142 4.320 -0.016 0.000 0.217 143 A C 2.282 179.846 177.584 -0.033 0.000 1.181 143 A CA 1.484 53.499 52.037 -0.036 0.000 0.623 143 A CB -0.755 18.227 19.000 -0.030 0.000 0.818 143 A HN 0.375 nan 8.150 nan 0.000 0.443 144 I N -0.401 120.148 120.570 -0.036 0.000 2.202 144 I HA -0.254 3.906 4.170 -0.016 0.000 0.242 144 I C 2.382 178.526 176.117 0.046 0.000 1.091 144 I CA 1.087 62.390 61.300 0.005 0.000 1.368 144 I CB -0.347 37.633 38.000 -0.034 0.000 1.058 144 I HN 0.287 nan 8.210 nan 0.000 0.410 145 L N 0.304 121.488 121.223 -0.065 0.000 2.042 145 L HA -0.251 4.080 4.340 -0.016 0.000 0.210 145 L C 2.517 179.388 176.870 0.001 0.000 1.076 145 L CA 1.617 56.403 54.840 -0.090 0.000 0.749 145 L CB -0.645 41.289 42.059 -0.208 0.000 0.893 145 L HN 0.275 nan 8.230 nan 0.000 0.432 146 E N -0.061 120.128 120.200 -0.017 0.000 2.110 146 E HA -0.263 4.077 4.350 -0.016 0.000 0.193 146 E C 2.156 178.742 176.600 -0.024 0.000 0.988 146 E CA 0.962 57.355 56.400 -0.011 0.000 0.804 146 E CB -0.076 29.613 29.700 -0.019 0.000 0.745 146 E HN 0.327 nan 8.360 nan 0.000 0.458 147 K N 0.648 121.018 120.400 -0.050 0.000 2.152 147 K HA -0.179 4.131 4.320 -0.016 0.000 0.206 147 K C 1.202 177.637 176.600 -0.275 0.000 1.048 147 K CA 1.216 57.410 56.287 -0.155 0.000 0.933 147 K CB 0.007 32.396 32.500 -0.185 0.000 0.721 147 K HN 0.284 nan 8.250 nan 0.000 0.447 148 H N -1.139 117.910 119.070 -0.036 0.000 2.517 148 H HA 0.116 4.661 4.556 -0.017 0.000 0.282 148 H C 0.857 176.184 175.328 -0.002 0.000 1.023 148 H CA 0.668 56.704 56.048 -0.021 0.000 1.169 148 H CB 0.855 30.595 29.762 -0.037 0.000 1.454 148 H HN 0.559 nan 8.280 nan 0.000 0.556 149 G N 1.176 110.009 108.800 0.056 0.000 2.162 149 G HA2 -0.270 3.680 3.960 -0.016 0.000 0.260 149 G HA3 -0.270 3.680 3.960 -0.016 0.000 0.260 149 G C 0.232 175.172 174.900 0.068 0.000 0.976 149 G CA 0.330 45.460 45.100 0.051 0.000 0.655 149 G HN 0.270 nan 8.290 nan 0.000 0.533 150 L N 0.333 121.605 121.223 0.082 0.000 2.397 150 L HA 0.816 5.147 4.340 -0.016 0.000 0.266 150 L C 0.975 177.886 176.870 0.068 0.000 1.040 150 L CA -0.317 54.589 54.840 0.109 0.000 0.800 150 L CB 1.724 43.885 42.059 0.170 0.000 1.324 150 L HN 0.408 nan 8.230 nan 0.000 0.469 151 S N -1.197 114.550 115.700 0.078 0.000 2.634 151 S HA 0.954 5.414 4.470 -0.016 0.000 0.296 151 S C -0.594 173.866 174.600 -0.234 0.000 1.104 151 S CA -0.418 57.776 58.200 -0.010 0.000 0.920 151 S CB 2.178 65.442 63.200 0.107 0.000 1.111 151 S HN 0.904 nan 8.310 nan 0.000 0.493 152 G N -0.041 108.561 108.800 -0.330 0.000 2.677 152 G HA2 0.691 4.641 3.960 -0.016 0.000 0.291 152 G HA3 0.691 4.641 3.960 -0.016 0.000 0.291 152 G C -1.123 173.631 174.900 -0.244 0.000 1.435 152 G CA -0.273 44.542 45.100 -0.474 0.000 0.826 152 G HN 1.658 nan 8.290 nan 0.000 0.491 153 S N -1.508 114.108 115.700 -0.140 0.000 2.596 153 S HA 0.761 5.221 4.470 -0.016 0.000 0.270 153 S C -1.239 173.423 174.600 0.104 0.000 1.155 153 S CA -0.783 57.459 58.200 0.070 0.000 0.827 153 S CB 1.739 65.074 63.200 0.224 0.000 1.130 153 S HN 0.986 nan 8.310 nan 0.000 0.467 154 V N 1.508 121.487 119.914 0.108 0.000 2.472 154 V HA 0.596 4.706 4.120 -0.016 0.000 0.290 154 V C -0.517 175.658 176.094 0.136 0.000 1.037 154 V CA -0.574 61.793 62.300 0.111 0.000 0.908 154 V CB 1.477 33.343 31.823 0.072 0.000 0.985 154 V HN 0.790 nan 8.190 nan 0.000 0.454 155 V N 5.684 125.694 119.914 0.160 0.000 2.417 155 V HA 0.533 4.643 4.120 -0.016 0.000 0.291 155 V C 0.053 176.238 176.094 0.152 0.000 1.024 155 V CA -0.966 61.426 62.300 0.154 0.000 0.861 155 V CB 1.810 33.760 31.823 0.212 0.000 0.985 155 V HN 0.756 nan 8.190 nan 0.000 0.436 156 R N 4.606 125.177 120.500 0.118 0.000 2.390 156 R HA 0.700 5.031 4.340 -0.016 0.000 0.291 156 R C -0.663 175.720 176.300 0.138 0.000 1.070 156 R CA -0.404 55.757 56.100 0.101 0.000 1.014 156 R CB 1.010 31.342 30.300 0.053 0.000 1.007 156 R HN 0.684 nan 8.270 nan 0.000 0.466 157 L N -1.508 119.787 121.223 0.121 0.000 2.469 157 L HA 0.604 4.934 4.340 -0.016 0.000 0.256 157 L C 0.153 177.043 176.870 0.035 0.000 1.006 157 L CA -0.426 54.474 54.840 0.100 0.000 0.832 157 L CB 1.984 44.204 42.059 0.268 0.000 1.421 157 L HN 0.294 nan 8.230 nan 0.000 0.410 158 E N -0.198 119.990 120.200 -0.019 0.000 2.555 158 E HA 0.154 4.494 4.350 -0.016 0.000 0.209 158 E C 0.685 177.270 176.600 -0.025 0.000 0.847 158 E CA 0.328 56.718 56.400 -0.018 0.000 1.438 158 E CB 0.613 30.297 29.700 -0.028 0.000 1.420 158 E HN 0.792 nan 8.360 nan 0.000 0.755 159 K N 0.993 121.362 120.400 -0.052 0.000 2.367 159 K HA 0.131 4.441 4.320 -0.016 0.000 0.194 159 K C 0.790 177.384 176.600 -0.010 0.000 1.027 159 K CA 0.150 56.411 56.287 -0.042 0.000 1.075 159 K CB 1.171 33.625 32.500 -0.077 0.000 0.845 159 K HN -0.057 nan 8.250 nan 0.000 0.529 160 V N -2.267 117.662 119.914 0.025 0.000 3.074 160 V HA 0.247 4.357 4.120 -0.016 0.000 0.314 160 V C 0.932 177.038 176.094 0.019 0.000 1.117 160 V CA -1.047 61.287 62.300 0.057 0.000 1.014 160 V CB 1.510 33.424 31.823 0.153 0.000 1.057 160 V HN -0.144 nan 8.190 nan 0.000 0.438 161 L N 0.599 121.806 121.223 -0.027 0.000 2.027 161 L HA 0.248 4.578 4.340 -0.016 0.000 0.206 161 L C 0.734 177.414 176.870 -0.317 0.000 1.074 161 L CA 2.018 56.748 54.840 -0.182 0.000 0.745 161 L CB -0.723 41.212 42.059 -0.205 0.000 0.898 161 L HN 0.929 nan 8.230 nan 0.000 0.433 162 H N -3.532 115.563 119.070 0.041 0.000 2.946 162 H HA 0.272 4.817 4.556 -0.018 0.000 0.365 162 H C 0.392 175.752 175.328 0.053 0.000 1.197 162 H CA -0.428 55.641 56.048 0.035 0.000 1.131 162 H CB 1.225 30.983 29.762 -0.007 0.000 1.849 162 H HN -0.060 nan 8.280 nan 0.000 0.555 163 L N 1.178 122.501 121.223 0.167 0.000 2.013 163 L HA -0.154 4.176 4.340 -0.016 0.000 0.212 163 L C 1.418 178.187 176.870 -0.167 0.000 1.073 163 L CA 1.929 56.748 54.840 -0.034 0.000 0.753 163 L CB -0.279 41.736 42.059 -0.074 0.000 0.890 163 L HN 0.527 nan 8.230 nan 0.000 0.432 164 K N -1.251 119.102 120.400 -0.078 0.000 2.555 164 K HA -0.031 4.279 4.320 -0.016 0.000 0.193 164 K C 1.657 178.213 176.600 -0.073 0.000 1.032 164 K CA 0.837 57.054 56.287 -0.116 0.000 1.004 164 K CB -0.151 32.290 32.500 -0.099 0.000 0.804 164 K HN 0.413 nan 8.250 nan 0.000 0.496 165 T N 0.174 114.735 114.554 0.010 0.000 2.821 165 T HA -0.097 4.244 4.350 -0.016 0.000 0.267 165 T C 1.537 176.251 174.700 0.023 0.000 1.046 165 T CA 1.506 63.624 62.100 0.030 0.000 1.139 165 T CB 0.060 68.988 68.868 0.099 0.000 0.871 165 T HN 0.450 nan 8.240 nan 0.000 0.454 166 G N 0.041 108.888 108.800 0.078 0.000 3.863 166 G HA2 0.575 4.525 3.960 -0.016 0.000 0.290 166 G HA3 0.575 4.525 3.960 -0.016 0.000 0.290 166 G C -0.245 174.650 174.900 -0.008 0.000 1.018 166 G CA -0.234 44.949 45.100 0.138 0.000 0.824 166 G HN 0.348 nan 8.290 nan 0.000 0.507 167 L N -0.155 120.952 121.223 -0.193 0.000 2.506 167 L HA 0.763 5.093 4.340 -0.016 0.000 0.257 167 L C -1.133 175.586 176.870 -0.253 0.000 0.964 167 L CA -0.984 53.665 54.840 -0.319 0.000 0.836 167 L CB 2.613 44.311 42.059 -0.602 0.000 1.384 167 L HN 0.060 nan 8.230 nan 0.000 0.410 168 A N 1.543 124.220 122.820 -0.240 0.000 2.491 168 A HA 0.535 4.845 4.320 -0.016 0.000 0.293 168 A C -2.200 175.317 177.584 -0.112 0.000 1.047 168 A CA -0.360 51.589 52.037 -0.148 0.000 0.735 168 A CB 1.082 20.011 19.000 -0.118 0.000 1.281 168 A HN 0.522 nan 8.150 nan 0.000 0.398 169 Y N 3.360 123.540 120.300 -0.200 0.000 2.350 169 Y HA 0.570 5.111 4.550 -0.016 0.000 0.340 169 Y C 0.105 175.933 175.900 -0.120 0.000 1.006 169 Y CA -0.839 57.150 58.100 -0.184 0.000 1.166 169 Y CB 1.038 39.397 38.460 -0.168 0.000 1.168 169 Y HN 0.541 nan 8.280 nan 0.000 0.502 170 L N 5.311 126.157 121.223 -0.629 0.000 2.928 170 L HA 0.232 4.562 4.340 -0.016 0.000 0.246 170 L C -0.252 176.065 176.870 -0.921 0.000 1.239 170 L CA -0.147 54.342 54.840 -0.585 0.000 1.035 170 L CB -0.569 41.219 42.059 -0.452 0.000 1.360 170 L HN 0.624 nan 8.230 nan 0.000 0.529 171 E N 0.052 119.294 120.200 -1.596 0.000 9.129 171 E HA -0.254 4.087 4.350 -0.016 0.000 0.468 171 E C 0.178 176.350 176.600 -0.713 0.000 1.365 171 E CA 0.790 56.374 56.400 -1.359 0.000 2.372 171 E CB -0.491 28.216 29.700 -1.655 0.000 1.025 171 E HN 0.497 nan 8.360 nan 0.000 0.292 172 H N -0.118 118.836 119.070 -0.192 0.000 2.861 172 H HA -0.233 4.313 4.556 -0.017 0.000 0.289 172 H C 0.904 176.268 175.328 0.061 0.000 1.176 172 H CA 1.394 57.425 56.048 -0.028 0.000 1.146 172 H CB -1.716 28.034 29.762 -0.020 0.000 1.330 172 H HN 0.660 nan 8.280 nan 0.000 0.379 173 N N -0.560 118.298 118.700 0.263 0.000 2.878 173 N HA -0.169 4.561 4.740 -0.016 0.000 0.247 173 N C -0.970 174.783 175.510 0.404 0.000 1.021 173 N CA 1.073 54.362 53.050 0.398 0.000 0.873 173 N CB -0.672 37.920 38.487 0.176 0.000 1.128 173 N HN 0.477 nan 8.380 nan 0.000 0.571 174 N N 0.811 119.643 118.700 0.220 0.000 2.414 174 N HA 0.359 5.089 4.740 -0.016 0.000 0.256 174 N C -0.784 174.782 175.510 0.093 0.000 1.029 174 N CA -0.243 52.901 53.050 0.157 0.000 0.948 174 N CB 1.229 39.815 38.487 0.165 0.000 1.102 174 N HN 0.285 nan 8.380 nan 0.000 0.496 175 L N 3.590 124.870 121.223 0.095 0.000 2.325 175 L HA 0.484 4.814 4.340 -0.016 0.000 0.281 175 L C -0.893 175.910 176.870 -0.111 0.000 1.004 175 L CA -0.558 54.239 54.840 -0.072 0.000 0.823 175 L CB 1.043 42.905 42.059 -0.329 0.000 1.236 175 L HN 0.359 nan 8.230 nan 0.000 0.415 176 L N 5.330 126.473 121.223 -0.134 0.000 2.331 176 L HA 0.727 5.057 4.340 -0.016 0.000 0.278 176 L C 0.122 176.904 176.870 -0.147 0.000 1.106 176 L CA -0.284 54.491 54.840 -0.109 0.000 0.824 176 L CB 1.029 43.026 42.059 -0.103 0.000 1.142 176 L HN 0.826 nan 8.230 nan 0.000 0.443 177 A N 2.985 125.758 122.820 -0.079 0.000 2.455 177 A HA 0.888 5.198 4.320 -0.016 0.000 0.300 177 A C -0.939 176.668 177.584 0.038 0.000 1.040 177 A CA -0.357 51.660 52.037 -0.032 0.000 0.697 177 A CB 1.813 20.800 19.000 -0.022 0.000 1.265 177 A HN 0.764 nan 8.150 nan 0.000 0.407 178 A N 0.937 123.819 122.820 0.103 0.000 2.423 178 A HA 0.945 5.256 4.320 -0.016 0.000 0.304 178 A C 0.958 178.598 177.584 0.093 0.000 1.104 178 A CA 0.307 52.396 52.037 0.087 0.000 0.757 178 A CB 0.741 19.779 19.000 0.063 0.000 1.313 178 A HN 2.858 nan 8.150 nan 0.000 0.423 179 G N 1.077 109.890 108.800 0.022 0.000 2.651 179 G HA2 -0.385 3.565 3.960 -0.016 0.000 0.315 179 G HA3 -0.385 3.565 3.960 -0.016 0.000 0.315 179 G C 0.925 175.755 174.900 -0.117 0.000 1.258 179 G CA 1.238 46.308 45.100 -0.049 0.000 1.002 179 G HN 1.706 nan 8.290 nan 0.000 0.551 180 E N 0.676 120.697 120.200 -0.298 0.000 2.472 180 E HA 0.088 4.429 4.350 -0.016 0.000 0.200 180 E C 2.079 178.466 176.600 -0.354 0.000 1.046 180 E CA 1.373 57.556 56.400 -0.361 0.000 0.871 180 E CB -0.232 29.187 29.700 -0.468 0.000 0.806 180 E HN 0.614 nan 8.360 nan 0.000 0.533 181 F N 0.600 120.593 119.950 0.071 0.000 2.569 181 F HA 0.023 4.541 4.527 -0.015 0.000 0.295 181 F C 2.208 178.104 175.800 0.160 0.000 1.115 181 F CA -0.064 58.026 58.000 0.151 0.000 1.450 181 F CB 0.109 39.192 39.000 0.139 0.000 1.107 181 F HN -0.127 nan 8.300 nan 0.000 0.563 182 V N -0.886 119.149 119.914 0.201 0.000 2.324 182 V HA -0.309 3.801 4.120 -0.016 0.000 0.250 182 V C 1.827 178.004 176.094 0.138 0.000 1.060 182 V CA 2.200 64.586 62.300 0.143 0.000 1.042 182 V CB -0.745 31.125 31.823 0.078 0.000 0.650 182 V HN 0.243 nan 8.190 nan 0.000 0.450 183 S N -1.351 114.408 115.700 0.099 0.000 2.614 183 S HA 0.145 4.605 4.470 -0.016 0.000 0.230 183 S C 0.545 175.184 174.600 0.064 0.000 0.952 183 S CA -0.263 57.981 58.200 0.073 0.000 0.949 183 S CB -0.102 63.119 63.200 0.036 0.000 0.786 183 S HN 0.397 nan 8.310 nan 0.000 0.478 184 K N 2.497 122.953 120.400 0.094 0.000 2.412 184 K HA 0.114 4.424 4.320 -0.016 0.000 0.281 184 K C -1.987 174.585 176.600 -0.046 0.000 1.027 184 K CA -1.632 54.645 56.287 -0.016 0.000 0.989 184 K CB 0.405 32.815 32.500 -0.151 0.000 0.935 184 K HN -0.024 nan 8.250 nan 0.000 0.475 185 P HA -0.162 nan 4.420 nan 0.000 0.216 185 P C 0.416 177.683 177.300 -0.056 0.000 1.150 185 P CA 1.297 64.375 63.100 -0.036 0.000 0.837 185 P CB 0.320 31.999 31.700 -0.036 0.000 0.786 186 E N -1.241 118.846 120.200 -0.188 0.000 2.265 186 E HA -0.116 4.225 4.350 -0.016 0.000 0.196 186 E C 1.224 177.812 176.600 -0.021 0.000 0.996 186 E CA 1.040 57.328 56.400 -0.187 0.000 0.832 186 E CB -1.027 28.431 29.700 -0.403 0.000 0.756 186 E HN 0.440 nan 8.360 nan 0.000 0.491 187 F N 0.200 120.219 119.950 0.116 0.000 2.678 187 F HA 0.146 4.677 4.527 0.006 0.000 0.305 187 F C 1.630 177.611 175.800 0.301 0.000 1.090 187 F CA -0.615 57.518 58.000 0.222 0.000 1.272 187 F CB 0.504 39.456 39.000 -0.078 0.000 1.060 187 F HN -0.125 nan 8.300 nan 0.000 0.576 188 Q N 0.388 120.365 119.800 0.295 0.000 2.364 188 Q HA -0.114 4.216 4.340 -0.016 0.000 0.207 188 Q C 0.788 176.880 176.000 0.155 0.000 0.970 188 Q CA 1.025 56.946 55.803 0.196 0.000 0.888 188 Q CB -0.303 28.499 28.738 0.107 0.000 0.951 188 Q HN 0.388 nan 8.270 nan 0.000 0.469 189 D N -0.701 119.766 120.400 0.112 0.000 2.340 189 D HA 0.065 4.695 4.640 -0.016 0.000 0.220 189 D C -0.136 176.132 176.300 -0.054 0.000 1.039 189 D CA 0.067 54.057 54.000 -0.016 0.000 0.866 189 D CB 0.023 40.763 40.800 -0.101 0.000 0.913 189 D HN 0.076 nan 8.370 nan 0.000 0.523 190 F N 0.769 120.759 119.950 0.067 0.000 2.375 190 F HA 0.179 4.692 4.527 -0.023 0.000 0.313 190 F C 1.278 177.116 175.800 0.063 0.000 1.176 190 F CA -0.995 57.045 58.000 0.067 0.000 1.142 190 F CB 0.381 39.411 39.000 0.051 0.000 1.275 190 F HN -0.312 nan 8.300 nan 0.000 0.544 191 N N 2.060 120.928 118.700 0.281 0.000 2.482 191 N HA 0.212 4.943 4.740 -0.016 0.000 0.242 191 N C -1.004 174.602 175.510 0.161 0.000 1.100 191 N CA -0.025 53.129 53.050 0.174 0.000 0.946 191 N CB -0.238 38.333 38.487 0.140 0.000 1.227 191 N HN 0.428 nan 8.380 nan 0.000 0.508 192 I N 3.741 124.391 120.570 0.134 0.000 2.416 192 I HA 0.166 4.326 4.170 -0.016 0.000 0.288 192 I C 0.288 176.440 176.117 0.058 0.000 1.051 192 I CA -0.303 61.046 61.300 0.080 0.000 1.375 192 I CB 0.655 38.705 38.000 0.083 0.000 1.407 192 I HN 0.367 nan 8.210 nan 0.000 0.516 193 I N 6.712 127.301 120.570 0.033 0.000 2.347 193 I HA 0.185 4.345 4.170 -0.016 0.000 0.283 193 I C 0.108 176.237 176.117 0.019 0.000 1.058 193 I CA -0.349 60.970 61.300 0.032 0.000 1.202 193 I CB 0.307 38.326 38.000 0.033 0.000 1.386 193 I HN 0.555 nan 8.210 nan 0.000 0.475 194 E N 6.092 126.310 120.200 0.031 0.000 2.299 194 E HA 0.207 4.547 4.350 -0.016 0.000 0.272 194 E C -0.369 176.248 176.600 0.028 0.000 1.043 194 E CA -0.384 56.034 56.400 0.031 0.000 0.895 194 E CB 1.117 30.840 29.700 0.037 0.000 1.011 194 E HN 0.364 nan 8.360 nan 0.000 0.432 195 I N 5.510 126.094 120.570 0.022 0.000 2.441 195 I HA 0.159 4.319 4.170 -0.016 0.000 0.287 195 I C -1.922 174.215 176.117 0.035 0.000 1.049 195 I CA -2.807 58.506 61.300 0.022 0.000 1.381 195 I CB 0.043 38.043 38.000 0.000 0.000 1.409 195 I HN 0.233 nan 8.210 nan 0.000 0.523 196 P HA 0.070 nan 4.420 nan 0.000 0.269 196 P C 0.839 178.173 177.300 0.057 0.000 1.209 196 P CA -0.256 62.875 63.100 0.052 0.000 0.776 196 P CB 0.514 32.252 31.700 0.063 0.000 0.876 197 E N 2.598 122.829 120.200 0.051 0.000 2.097 197 E HA -0.295 4.046 4.350 -0.016 0.000 0.196 197 E C 1.245 177.889 176.600 0.073 0.000 1.000 197 E CA 1.348 57.780 56.400 0.053 0.000 0.804 197 E CB -0.572 29.152 29.700 0.041 0.000 0.740 197 E HN 0.604 nan 8.360 nan 0.000 0.454 198 E N 1.283 121.534 120.200 0.084 0.000 2.265 198 E HA -0.207 4.134 4.350 -0.016 0.000 0.196 198 E C 1.098 177.810 176.600 0.185 0.000 0.996 198 E CA 1.196 57.662 56.400 0.111 0.000 0.832 198 E CB -0.174 29.584 29.700 0.095 0.000 0.756 198 E HN 0.536 nan 8.360 nan 0.000 0.491 199 E N 1.082 121.391 120.200 0.182 0.000 2.499 199 E HA 0.051 4.391 4.350 -0.016 0.000 0.199 199 E C 1.530 178.149 176.600 0.032 0.000 1.016 199 E CA 0.370 56.913 56.400 0.237 0.000 0.933 199 E CB 0.598 30.446 29.700 0.246 0.000 1.050 199 E HN 0.324 nan 8.360 nan 0.000 0.462 200 S N 0.659 116.391 115.700 0.054 0.000 2.389 200 S HA -0.331 4.129 4.470 -0.016 0.000 0.231 200 S C 1.991 176.575 174.600 -0.026 0.000 1.052 200 S CA 1.189 59.402 58.200 0.021 0.000 1.053 200 S CB -0.626 62.607 63.200 0.056 0.000 0.886 200 S HN 0.495 nan 8.310 nan 0.000 0.456 201 Y N 2.972 123.151 120.300 -0.201 0.000 2.193 201 Y HA -0.035 4.505 4.550 -0.017 0.000 0.285 201 Y C 2.473 178.143 175.900 -0.383 0.000 1.166 201 Y CA 0.727 58.666 58.100 -0.270 0.000 1.181 201 Y CB -0.998 37.289 38.460 -0.289 0.000 0.976 201 Y HN 0.383 nan 8.280 nan 0.000 0.520 202 A N -0.125 122.339 122.820 -0.593 0.000 2.264 202 A HA 0.204 4.514 4.320 -0.016 0.000 0.207 202 A C 2.178 179.595 177.584 -0.279 0.000 1.196 202 A CA 0.896 52.628 52.037 -0.509 0.000 0.778 202 A CB -1.274 17.471 19.000 -0.424 0.000 0.779 202 A HN 0.543 nan 8.150 nan 0.000 0.483 203 A N -0.065 122.620 122.820 -0.225 0.000 2.119 203 A HA -0.019 4.291 4.320 -0.016 0.000 0.217 203 A C 1.016 178.491 177.584 -0.182 0.000 1.153 203 A CA 0.749 52.696 52.037 -0.149 0.000 0.692 203 A CB -0.480 18.469 19.000 -0.085 0.000 0.799 203 A HN 0.625 nan 8.150 nan 0.000 0.458 204 N N -0.378 118.162 118.700 -0.266 0.000 2.437 204 N HA 0.408 5.138 4.740 -0.016 0.000 0.243 204 N C -1.050 174.322 175.510 -0.230 0.000 1.041 204 N CA -0.258 52.642 53.050 -0.250 0.000 0.940 204 N CB 0.315 38.614 38.487 -0.314 0.000 1.133 204 N HN 0.265 nan 8.380 nan 0.000 0.506 205 C N 3.008 122.223 119.300 -0.141 0.000 3.171 205 C HA 0.607 5.057 4.460 -0.016 0.000 0.308 205 C C -0.559 174.408 174.990 -0.038 0.000 1.334 205 C CA -1.048 57.915 59.018 -0.091 0.000 1.473 205 C CB 0.998 28.686 27.740 -0.088 0.000 1.866 205 C HN 0.718 nan 8.230 nan 0.000 0.465 206 I N -0.728 119.842 120.570 -0.001 0.000 2.498 206 I HA 0.548 4.708 4.170 -0.016 0.000 0.290 206 I C -1.043 175.114 176.117 0.066 0.000 1.032 206 I CA -0.422 60.913 61.300 0.058 0.000 1.073 206 I CB 1.236 39.281 38.000 0.074 0.000 1.251 206 I HN 0.865 nan 8.210 nan 0.000 0.426 207 W N 7.392 128.651 121.300 -0.069 0.000 2.287 207 W HA 0.640 5.292 4.660 -0.015 0.000 0.313 207 W C -1.412 175.132 176.519 0.041 0.000 1.267 207 W CA -0.286 56.992 57.345 -0.111 0.000 1.201 207 W CB 1.238 30.583 29.460 -0.192 0.000 1.196 207 W HN 0.350 nan 8.180 nan 0.000 0.536 208 V N 7.600 127.093 119.914 -0.701 0.000 2.498 208 V HA 0.122 4.232 4.120 -0.016 0.000 0.283 208 V C -0.496 174.890 176.094 -1.180 0.000 1.015 208 V CA -1.230 60.679 62.300 -0.651 0.000 0.867 208 V CB 0.989 32.657 31.823 -0.258 0.000 1.025 208 V HN 0.732 nan 8.190 nan 0.000 0.441 209 N N 4.051 121.614 118.700 -1.895 0.000 2.725 209 N HA -0.182 4.548 4.740 -0.016 0.000 0.251 209 N C 0.724 175.808 175.510 -0.710 0.000 1.031 209 N CA 1.296 53.685 53.050 -1.103 0.000 0.720 209 N CB -0.576 37.591 38.487 -0.534 0.000 0.930 209 N HN 0.930 nan 8.380 nan 0.000 0.543 210 E N -3.870 115.812 120.200 -0.863 0.000 4.028 210 E HA -0.226 4.114 4.350 -0.016 0.000 0.343 210 E C -0.097 176.448 176.600 -0.091 0.000 0.700 210 E CA 1.089 57.446 56.400 -0.072 0.000 1.288 210 E CB -0.780 28.994 29.700 0.124 0.000 1.677 210 E HN 0.641 nan 8.360 nan 0.000 0.424 211 R N 0.387 120.676 120.500 -0.352 0.000 2.536 211 R HA 0.659 4.989 4.340 -0.016 0.000 0.279 211 R C 0.307 176.457 176.300 -0.251 0.000 1.001 211 R CA -0.703 55.273 56.100 -0.207 0.000 1.027 211 R CB 1.343 31.511 30.300 -0.220 0.000 1.096 211 R HN -0.104 nan 8.270 nan 0.000 0.502 212 V N 3.824 123.663 119.914 -0.125 0.000 2.443 212 V HA 0.372 4.482 4.120 -0.016 0.000 0.293 212 V C 0.059 176.111 176.094 -0.069 0.000 1.021 212 V CA -0.662 61.559 62.300 -0.132 0.000 0.848 212 V CB 1.811 33.532 31.823 -0.171 0.000 0.998 212 V HN 0.579 nan 8.190 nan 0.000 0.424 213 I N 6.963 127.499 120.570 -0.058 0.000 2.331 213 I HA 0.564 4.724 4.170 -0.016 0.000 0.292 213 I C 0.119 176.246 176.117 0.017 0.000 0.998 213 I CA -0.053 61.240 61.300 -0.010 0.000 1.267 213 I CB 1.135 39.131 38.000 -0.006 0.000 1.386 213 I HN 0.689 nan 8.210 nan 0.000 0.476 214 M N 7.556 127.180 119.600 0.039 0.000 2.631 214 M HA 0.692 5.162 4.480 -0.016 0.000 0.288 214 M C -2.933 173.426 176.300 0.098 0.000 1.260 214 M CA -2.040 53.281 55.300 0.036 0.000 0.842 214 M CB 2.447 35.066 32.600 0.031 0.000 1.743 214 M HN 0.010 nan 8.290 nan 0.000 0.461 215 P HA 0.201 nan 4.420 nan 0.000 0.271 215 P C -0.812 176.700 177.300 0.354 0.000 1.216 215 P CA 0.010 63.277 63.100 0.279 0.000 0.776 215 P CB 0.569 32.504 31.700 0.391 0.000 0.881 216 A N 2.178 125.158 122.820 0.266 0.000 2.371 216 A HA 0.550 4.860 4.320 -0.016 0.000 0.257 216 A C 1.263 178.879 177.584 0.052 0.000 1.089 216 A CA 0.343 52.473 52.037 0.156 0.000 0.794 216 A CB -0.740 18.316 19.000 0.094 0.000 1.029 216 A HN 0.844 nan 8.150 nan 0.000 0.488 217 G N -0.405 108.346 108.800 -0.081 0.000 2.134 217 G HA2 -0.179 3.771 3.960 -0.016 0.000 0.209 217 G HA3 -0.179 3.771 3.960 -0.016 0.000 0.209 217 G C -0.341 174.165 174.900 -0.657 0.000 0.993 217 G CA 0.376 45.260 45.100 -0.361 0.000 0.669 217 G HN 0.904 nan 8.290 nan 0.000 0.519 218 Y N -0.260 120.081 120.300 0.069 0.000 2.584 218 Y HA 0.379 4.920 4.550 -0.014 0.000 0.358 218 Y C -1.387 174.543 175.900 0.050 0.000 1.028 218 Y CA -1.798 56.342 58.100 0.066 0.000 1.148 218 Y CB 1.535 40.046 38.460 0.084 0.000 1.126 218 Y HN 0.065 nan 8.280 nan 0.000 0.658 219 P HA -0.125 nan 4.420 nan 0.000 0.218 219 P C 1.228 178.578 177.300 0.083 0.000 1.149 219 P CA 1.409 64.554 63.100 0.075 0.000 0.817 219 P CB 0.430 32.153 31.700 0.038 0.000 0.785 220 R N -0.752 119.804 120.500 0.094 0.000 2.075 220 R HA -0.021 4.309 4.340 -0.016 0.000 0.232 220 R C 2.345 178.694 176.300 0.082 0.000 1.126 220 R CA 1.754 57.901 56.100 0.079 0.000 0.963 220 R CB -1.210 29.136 30.300 0.076 0.000 0.858 220 R HN 0.172 nan 8.270 nan 0.000 0.435 221 T N 0.864 115.480 114.554 0.103 0.000 2.777 221 T HA -0.119 4.222 4.350 -0.016 0.000 0.266 221 T C 1.784 176.531 174.700 0.080 0.000 1.040 221 T CA 0.867 63.017 62.100 0.082 0.000 1.141 221 T CB -0.133 68.782 68.868 0.079 0.000 0.868 221 T HN 0.180 nan 8.240 nan 0.000 0.444 222 R N 1.237 121.795 120.500 0.097 0.000 2.091 222 R HA -0.134 4.196 4.340 -0.016 0.000 0.238 222 R C 2.211 178.555 176.300 0.074 0.000 1.136 222 R CA 1.828 57.979 56.100 0.084 0.000 0.959 222 R CB -0.332 30.020 30.300 0.088 0.000 0.856 222 R HN 0.336 nan 8.270 nan 0.000 0.437 223 E N 0.712 120.953 120.200 0.068 0.000 2.107 223 E HA -0.092 4.248 4.350 -0.016 0.000 0.191 223 E C 1.749 178.387 176.600 0.063 0.000 0.982 223 E CA 1.408 57.843 56.400 0.059 0.000 0.809 223 E CB 0.078 29.807 29.700 0.049 0.000 0.756 223 E HN 0.317 nan 8.360 nan 0.000 0.459 224 K N -0.050 120.390 120.400 0.066 0.000 2.097 224 K HA -0.091 4.219 4.320 -0.016 0.000 0.206 224 K C 2.134 178.790 176.600 0.093 0.000 1.049 224 K CA 1.540 57.867 56.287 0.068 0.000 0.933 224 K CB -0.163 32.373 32.500 0.060 0.000 0.717 224 K HN 0.240 nan 8.250 nan 0.000 0.442 225 I N 0.839 121.471 120.570 0.104 0.000 2.233 225 I HA -0.195 3.965 4.170 -0.016 0.000 0.243 225 I C 2.567 178.812 176.117 0.214 0.000 1.093 225 I CA 0.847 62.247 61.300 0.166 0.000 1.380 225 I CB -0.457 37.605 38.000 0.103 0.000 1.067 225 I HN 0.088 nan 8.210 nan 0.000 0.413 226 A N 1.281 124.183 122.820 0.137 0.000 1.917 226 A HA -0.236 4.074 4.320 -0.016 0.000 0.219 226 A C 2.374 180.001 177.584 0.072 0.000 1.182 226 A CA 1.722 53.824 52.037 0.108 0.000 0.633 226 A CB -0.695 18.348 19.000 0.070 0.000 0.819 226 A HN 0.352 nan 8.150 nan 0.000 0.448 227 R N -0.727 119.809 120.500 0.060 0.000 2.189 227 R HA 0.021 4.352 4.340 -0.016 0.000 0.223 227 R C 1.713 178.015 176.300 0.004 0.000 1.092 227 R CA 1.020 57.137 56.100 0.028 0.000 0.989 227 R CB -0.437 29.881 30.300 0.030 0.000 0.876 227 R HN 0.514 nan 8.270 nan 0.000 0.457 228 L N -0.813 120.426 121.223 0.026 0.000 2.376 228 L HA 0.020 4.350 4.340 -0.016 0.000 0.219 228 L C 1.418 178.138 176.870 -0.251 0.000 1.133 228 L CA 1.041 55.847 54.840 -0.057 0.000 0.816 228 L CB 0.075 42.179 42.059 0.074 0.000 0.933 228 L HN 0.502 nan 8.230 nan 0.000 0.449 229 G N -2.517 106.163 108.800 -0.201 0.000 2.205 229 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.180 229 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.180 229 G C -0.109 174.656 174.900 -0.224 0.000 1.004 229 G CA -0.708 44.249 45.100 -0.239 0.000 0.670 229 G HN 0.105 nan 8.290 nan 0.000 0.496 230 Y N 1.033 121.354 120.300 0.034 0.000 2.301 230 Y HA 0.606 5.146 4.550 -0.017 0.000 0.328 230 Y C 1.397 177.300 175.900 0.007 0.000 1.242 230 Y CA -0.483 57.642 58.100 0.041 0.000 1.323 230 Y CB 0.569 39.075 38.460 0.077 0.000 1.266 230 Y HN 0.011 nan 8.280 nan 0.000 0.527 231 R N 1.754 122.344 120.500 0.150 0.000 2.248 231 R HA 0.331 4.662 4.340 -0.016 0.000 0.337 231 R C -1.195 175.137 176.300 0.053 0.000 1.085 231 R CA -0.409 55.727 56.100 0.060 0.000 0.934 231 R CB 0.187 30.491 30.300 0.007 0.000 1.034 231 R HN 0.357 nan 8.270 nan 0.000 0.465 232 V N 6.063 126.011 119.914 0.057 0.000 2.465 232 V HA 0.294 4.404 4.120 -0.016 0.000 0.279 232 V C 0.465 176.571 176.094 0.020 0.000 1.045 232 V CA -0.365 61.960 62.300 0.041 0.000 0.938 232 V CB 1.238 33.097 31.823 0.061 0.000 0.986 232 V HN 0.608 nan 8.190 nan 0.000 0.467 233 I N 4.356 124.931 120.570 0.007 0.000 2.389 233 I HA 0.433 4.593 4.170 -0.016 0.000 0.288 233 I C 0.011 176.147 176.117 0.032 0.000 0.999 233 I CA -0.399 60.905 61.300 0.007 0.000 1.129 233 I CB 1.681 39.669 38.000 -0.021 0.000 1.288 233 I HN 0.609 nan 8.210 nan 0.000 0.444 234 E N 5.456 125.683 120.200 0.045 0.000 2.156 234 E HA 0.553 4.893 4.350 -0.016 0.000 0.279 234 E C -1.197 175.451 176.600 0.080 0.000 0.965 234 E CA -0.617 55.826 56.400 0.072 0.000 0.789 234 E CB 2.620 32.364 29.700 0.073 0.000 1.098 234 E HN 0.249 nan 8.360 nan 0.000 0.397 235 V N 2.935 122.917 119.914 0.112 0.000 2.531 235 V HA 0.097 4.208 4.120 -0.016 0.000 0.301 235 V C -0.518 175.668 176.094 0.153 0.000 1.034 235 V CA -0.958 61.418 62.300 0.127 0.000 0.865 235 V CB 1.964 33.886 31.823 0.164 0.000 0.995 235 V HN 0.656 nan 8.190 nan 0.000 0.424 236 D N 3.392 123.873 120.400 0.135 0.000 2.371 236 D HA 0.196 4.826 4.640 -0.016 0.000 0.256 236 D C 0.891 177.308 176.300 0.195 0.000 1.193 236 D CA 0.268 54.359 54.000 0.150 0.000 0.881 236 D CB 1.461 42.319 40.800 0.097 0.000 1.143 236 D HN 0.746 nan 8.370 nan 0.000 0.473 237 T N -0.372 114.339 114.554 0.261 0.000 3.296 237 T HA 0.087 4.427 4.350 -0.016 0.000 0.285 237 T C 1.539 176.415 174.700 0.294 0.000 1.014 237 T CA 0.144 62.453 62.100 0.348 0.000 0.920 237 T CB -0.306 68.786 68.868 0.373 0.000 1.143 237 T HN 0.226 nan 8.240 nan 0.000 0.522 238 S N 1.746 117.536 115.700 0.150 0.000 2.402 238 S HA -0.205 4.255 4.470 -0.016 0.000 0.233 238 S C 1.722 176.309 174.600 -0.022 0.000 1.030 238 S CA 0.949 59.168 58.200 0.032 0.000 1.003 238 S CB -0.378 62.824 63.200 0.004 0.000 0.813 238 S HN 0.456 nan 8.310 nan 0.000 0.477 239 E N 0.642 120.796 120.200 -0.078 0.000 2.208 239 E HA 0.005 4.345 4.350 -0.016 0.000 0.193 239 E C 1.626 178.051 176.600 -0.292 0.000 0.988 239 E CA 0.941 57.197 56.400 -0.239 0.000 0.828 239 E CB -0.463 29.010 29.700 -0.379 0.000 0.763 239 E HN 0.850 nan 8.360 nan 0.000 0.478 240 Y N 0.435 120.821 120.300 0.144 0.000 2.365 240 Y HA 0.060 4.600 4.550 -0.017 0.000 0.293 240 Y C 2.530 178.556 175.900 0.210 0.000 1.119 240 Y CA 0.587 58.845 58.100 0.263 0.000 1.203 240 Y CB -0.115 38.551 38.460 0.343 0.000 1.026 240 Y HN -0.058 nan 8.280 nan 0.000 0.549 241 R N 1.405 122.027 120.500 0.203 0.000 2.105 241 R HA -0.196 4.134 4.340 -0.016 0.000 0.239 241 R C 1.762 178.047 176.300 -0.024 0.000 1.135 241 R CA 1.684 57.757 56.100 -0.044 0.000 0.967 241 R CB -0.111 29.842 30.300 -0.578 0.000 0.861 241 R HN 0.256 nan 8.270 nan 0.000 0.442 242 K N 0.376 120.770 120.400 -0.010 0.000 2.211 242 K HA -0.112 4.198 4.320 -0.016 0.000 0.204 242 K C 1.361 177.977 176.600 0.027 0.000 1.047 242 K CA 1.519 57.800 56.287 -0.009 0.000 0.935 242 K CB -0.061 32.427 32.500 -0.021 0.000 0.728 242 K HN 0.466 nan 8.250 nan 0.000 0.452 243 I N -2.254 118.375 120.570 0.099 0.000 3.531 243 I HA 0.228 4.388 4.170 -0.016 0.000 0.341 243 I C -1.235 174.936 176.117 0.090 0.000 1.550 243 I CA -0.509 60.868 61.300 0.128 0.000 1.087 243 I CB 0.281 38.417 38.000 0.226 0.000 1.408 243 I HN -0.078 nan 8.210 nan 0.000 0.484 244 D N 1.783 122.216 120.400 0.055 0.000 2.751 244 D HA -0.142 4.488 4.640 -0.016 0.000 0.233 244 D C 0.461 176.720 176.300 -0.069 0.000 1.149 244 D CA 1.409 55.423 54.000 0.023 0.000 0.682 244 D CB -1.155 39.638 40.800 -0.012 0.000 1.068 244 D HN 0.800 nan 8.370 nan 0.000 0.429 245 G N -1.738 107.037 108.800 -0.040 0.000 2.605 245 G HA2 0.790 4.740 3.960 -0.016 0.000 0.296 245 G HA3 0.790 4.740 3.960 -0.016 0.000 0.296 245 G C 0.131 175.120 174.900 0.148 0.000 1.304 245 G CA -0.018 44.926 45.100 -0.259 0.000 0.941 245 G HN 0.364 nan 8.290 nan 0.000 0.475 246 G N -1.715 107.092 108.800 0.012 0.000 2.947 246 G HA2 0.575 4.525 3.960 -0.016 0.000 0.293 246 G HA3 0.575 4.525 3.960 -0.016 0.000 0.293 246 G C 1.101 175.935 174.900 -0.110 0.000 1.243 246 G CA 0.624 45.714 45.100 -0.018 0.000 0.802 246 G HN 1.430 nan 8.290 nan 0.000 0.560 247 V N -0.659 119.171 119.914 -0.140 0.000 2.515 247 V HA -0.055 4.055 4.120 -0.016 0.000 0.250 247 V C 2.732 178.825 176.094 -0.001 0.000 1.058 247 V CA 2.771 65.011 62.300 -0.101 0.000 1.064 247 V CB -0.737 31.124 31.823 0.064 0.000 0.675 247 V HN 0.917 nan 8.190 nan 0.000 0.461 248 S N 1.165 116.845 115.700 -0.033 0.000 2.406 248 S HA -0.151 4.309 4.470 -0.016 0.000 0.228 248 S C 1.983 176.586 174.600 0.005 0.000 1.020 248 S CA 1.465 59.665 58.200 -0.001 0.000 0.965 248 S CB -0.826 62.353 63.200 -0.035 0.000 0.798 248 S HN 0.666 nan 8.310 nan 0.000 0.488 249 S N 2.019 117.704 115.700 -0.025 0.000 2.399 249 S HA 0.108 4.568 4.470 -0.016 0.000 0.231 249 S C 1.700 176.403 174.600 0.171 0.000 1.022 249 S CA 1.384 59.600 58.200 0.026 0.000 0.983 249 S CB -0.477 62.685 63.200 -0.063 0.000 0.803 249 S HN 0.529 nan 8.310 nan 0.000 0.480 250 M N 1.593 121.243 119.600 0.083 0.000 2.561 250 M HA 0.136 4.606 4.480 -0.016 0.000 0.238 250 M C 0.116 176.530 176.300 0.190 0.000 1.131 250 M CA 0.013 55.338 55.300 0.042 0.000 1.046 250 M CB -0.071 32.270 32.600 -0.431 0.000 1.532 250 M HN 0.327 nan 8.290 nan 0.000 0.497 251 S N -0.583 115.220 115.700 0.172 0.000 2.625 251 S HA 0.687 5.147 4.470 -0.016 0.000 0.271 251 S C -1.212 173.426 174.600 0.064 0.000 1.161 251 S CA -1.154 57.124 58.200 0.130 0.000 0.820 251 S CB 2.000 65.263 63.200 0.104 0.000 1.137 251 S HN -0.008 nan 8.310 nan 0.000 0.470 252 L N 1.300 122.551 121.223 0.047 0.000 2.322 252 L HA 0.623 4.953 4.340 -0.016 0.000 0.281 252 L C -0.137 176.739 176.870 0.009 0.000 1.014 252 L CA -0.368 54.512 54.840 0.067 0.000 0.815 252 L CB 1.400 43.538 42.059 0.133 0.000 1.247 252 L HN 0.821 nan 8.230 nan 0.000 0.421 253 R N 4.739 125.181 120.500 -0.097 0.000 2.476 253 R HA 0.755 5.086 4.340 -0.016 0.000 0.305 253 R C -1.078 174.926 176.300 -0.494 0.000 0.965 253 R CA -0.417 55.355 56.100 -0.546 0.000 0.867 253 R CB 1.808 31.564 30.300 -0.905 0.000 1.176 253 R HN 0.538 nan 8.270 nan 0.000 0.447 254 F N 0.000 119.686 119.950 -0.440 0.000 2.286 254 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 254 F CA 0.000 58.033 58.000 0.055 0.000 1.383 254 F CB 0.000 39.076 39.000 0.127 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574