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 3cov_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QXXXXXXXXX XPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.019 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 I N 3.042 123.598 120.570 -0.025 0.000 2.618 3 I HA 0.212 4.373 4.170 -0.014 0.000 0.284 3 I C -1.642 174.465 176.117 -0.016 0.000 1.146 3 I CA -1.212 60.065 61.300 -0.039 0.000 1.425 3 I CB 0.519 38.490 38.000 -0.048 0.000 1.383 3 I HN 0.457 nan 8.210 nan 0.000 0.562 4 P HA 0.043 nan 4.420 nan 0.000 0.268 4 P C -0.504 176.845 177.300 0.082 0.000 1.208 4 P CA -0.325 62.802 63.100 0.045 0.000 0.777 4 P CB 0.434 32.158 31.700 0.041 0.000 0.875 5 A N 2.371 125.246 122.820 0.091 0.000 2.546 5 A HA 0.258 4.570 4.320 -0.014 0.000 0.243 5 A C -0.506 177.106 177.584 0.047 0.000 1.063 5 A CA 0.379 52.408 52.037 -0.014 0.000 0.757 5 A CB -0.889 18.064 19.000 -0.079 0.000 0.991 5 A HN 0.499 nan 8.150 nan 0.000 0.503 6 F N 4.068 123.879 119.950 -0.233 0.000 2.536 6 F HA 0.421 4.941 4.527 -0.013 0.000 0.322 6 F C -0.524 175.105 175.800 -0.285 0.000 1.144 6 F CA -0.661 57.250 58.000 -0.149 0.000 0.924 6 F CB 1.392 40.388 39.000 -0.008 0.000 1.181 6 F HN 0.631 nan 8.300 nan 0.000 0.438 7 H N 6.453 125.129 119.070 -0.658 0.000 2.623 7 H HA 0.297 4.845 4.556 -0.013 0.000 0.299 7 H C -2.503 172.329 175.328 -0.827 0.000 1.052 7 H CA -2.024 53.699 56.048 -0.543 0.000 1.231 7 H CB 0.865 30.455 29.762 -0.287 0.000 1.389 7 H HN 0.347 nan 8.280 nan 0.000 0.469 8 P HA -0.009 nan 4.420 nan 0.000 0.265 8 P C 1.137 178.342 177.300 -0.159 0.000 1.193 8 P CA 1.013 63.925 63.100 -0.314 0.000 0.765 8 P CB 0.604 32.285 31.700 -0.033 0.000 0.823 9 G N 1.422 110.170 108.800 -0.087 0.000 2.179 9 G HA2 -0.237 3.714 3.960 -0.014 0.000 0.260 9 G HA3 -0.237 3.714 3.960 -0.014 0.000 0.260 9 G C -0.030 174.836 174.900 -0.056 0.000 0.977 9 G CA -0.080 44.996 45.100 -0.040 0.000 0.641 9 G HN 0.565 nan 8.290 nan 0.000 0.533 10 E N -0.974 119.166 120.200 -0.099 0.000 2.281 10 E HA 0.624 4.965 4.350 -0.014 0.000 0.262 10 E C -0.585 175.980 176.600 -0.058 0.000 0.933 10 E CA -1.249 55.103 56.400 -0.080 0.000 0.809 10 E CB 1.928 31.569 29.700 -0.097 0.000 1.242 10 E HN 0.134 nan 8.360 nan 0.000 0.418 11 L N 2.787 123.988 121.223 -0.036 0.000 2.407 11 L HA 0.152 4.483 4.340 -0.014 0.000 0.282 11 L C -0.802 176.045 176.870 -0.040 0.000 1.110 11 L CA 0.114 54.946 54.840 -0.013 0.000 0.863 11 L CB -0.238 41.814 42.059 -0.012 0.000 1.207 11 L HN 0.345 nan 8.230 nan 0.000 0.454 12 N N 4.895 123.582 118.700 -0.022 0.000 2.426 12 N HA 0.263 4.995 4.740 -0.014 0.000 0.257 12 N C -1.101 174.220 175.510 -0.315 0.000 1.002 12 N CA -0.400 52.560 53.050 -0.150 0.000 0.942 12 N CB 1.946 40.444 38.487 0.019 0.000 1.112 12 N HN 0.322 nan 8.380 nan 0.000 0.499 13 V N 3.710 123.379 119.914 -0.409 0.000 2.394 13 V HA 0.373 4.484 4.120 -0.014 0.000 0.282 13 V C -0.886 174.947 176.094 -0.436 0.000 1.031 13 V CA -0.549 61.584 62.300 -0.279 0.000 0.881 13 V CB 0.094 31.853 31.823 -0.107 0.000 0.982 13 V HN 0.474 nan 8.190 nan 0.000 0.451 14 Y N 1.871 122.267 120.300 0.160 0.000 2.391 14 Y HA 0.434 4.977 4.550 -0.012 0.000 0.341 14 Y C 1.037 177.091 175.900 0.256 0.000 0.965 14 Y CA -0.656 57.552 58.100 0.180 0.000 1.067 14 Y CB 2.441 40.998 38.460 0.160 0.000 1.199 14 Y HN 0.512 nan 8.280 nan 0.000 0.450 15 S N 0.967 116.860 115.700 0.321 0.000 2.506 15 S HA 0.281 4.742 4.470 -0.014 0.000 0.219 15 S C 0.667 175.431 174.600 0.273 0.000 1.031 15 S CA 0.043 58.371 58.200 0.213 0.000 0.911 15 S CB 0.340 63.599 63.200 0.099 0.000 0.812 15 S HN 0.664 nan 8.310 nan 0.000 0.497 16 A N 2.691 125.680 122.820 0.282 0.000 2.309 16 A HA 0.535 4.847 4.320 -0.014 0.000 0.290 16 A C -1.682 176.032 177.584 0.216 0.000 1.206 16 A CA -1.492 50.667 52.037 0.203 0.000 0.850 16 A CB 0.291 19.360 19.000 0.114 0.000 1.118 16 A HN 0.049 nan 8.150 nan 0.000 0.523 17 P HA -0.189 nan 4.420 nan 0.000 0.216 17 P C 1.734 178.940 177.300 -0.156 0.000 1.154 17 P CA 2.112 65.213 63.100 0.003 0.000 0.865 17 P CB 0.210 31.941 31.700 0.051 0.000 0.789 18 G N -0.646 108.105 108.800 -0.083 0.000 2.432 18 G HA2 -0.235 3.716 3.960 -0.014 0.000 0.219 18 G HA3 -0.235 3.716 3.960 -0.014 0.000 0.219 18 G C 1.222 176.030 174.900 -0.153 0.000 1.135 18 G CA 0.820 45.855 45.100 -0.109 0.000 0.767 18 G HN 0.183 nan 8.290 nan 0.000 0.550 19 D N -0.061 120.258 120.400 -0.135 0.000 2.097 19 D HA -0.090 4.541 4.640 -0.014 0.000 0.197 19 D C 2.586 178.607 176.300 -0.466 0.000 0.984 19 D CA 0.774 54.646 54.000 -0.215 0.000 0.826 19 D CB -0.618 40.147 40.800 -0.058 0.000 0.973 19 D HN 0.122 nan 8.370 nan 0.000 0.460 20 V N 0.654 120.274 119.914 -0.491 0.000 2.515 20 V HA -0.149 3.962 4.120 -0.014 0.000 0.250 20 V C 2.143 177.947 176.094 -0.483 0.000 1.058 20 V CA 1.847 63.775 62.300 -0.620 0.000 1.064 20 V CB -0.404 31.023 31.823 -0.660 0.000 0.675 20 V HN 0.175 nan 8.190 nan 0.000 0.461 21 A N -0.294 122.286 122.820 -0.400 0.000 1.877 21 A HA -0.239 4.072 4.320 -0.014 0.000 0.216 21 A C 1.968 179.402 177.584 -0.250 0.000 1.186 21 A CA 2.114 53.976 52.037 -0.291 0.000 0.620 21 A CB -0.713 18.151 19.000 -0.227 0.000 0.822 21 A HN 0.597 nan 8.150 nan 0.000 0.443 22 D N -0.398 119.854 120.400 -0.247 0.000 2.117 22 D HA -0.080 4.551 4.640 -0.014 0.000 0.198 22 D C 2.116 178.274 176.300 -0.236 0.000 0.982 22 D CA 1.387 55.265 54.000 -0.204 0.000 0.828 22 D CB -0.482 40.217 40.800 -0.168 0.000 0.967 22 D HN 0.205 nan 8.370 nan 0.000 0.464 23 V N 0.715 120.429 119.914 -0.333 0.000 2.295 23 V HA -0.223 3.889 4.120 -0.014 0.000 0.246 23 V C 2.606 178.491 176.094 -0.350 0.000 1.049 23 V CA 1.869 63.949 62.300 -0.366 0.000 1.024 23 V CB -0.622 30.888 31.823 -0.522 0.000 0.648 23 V HN 0.198 nan 8.190 nan 0.000 0.447 24 S N -0.314 115.191 115.700 -0.325 0.000 2.359 24 S HA -0.289 4.173 4.470 -0.014 0.000 0.224 24 S C 2.258 176.736 174.600 -0.202 0.000 1.035 24 S CA 2.102 60.148 58.200 -0.256 0.000 1.018 24 S CB -0.373 62.693 63.200 -0.224 0.000 0.876 24 S HN 0.542 nan 8.310 nan 0.000 0.448 25 R N 0.436 120.826 120.500 -0.183 0.000 2.073 25 R HA -0.052 4.280 4.340 -0.014 0.000 0.234 25 R C 2.429 178.652 176.300 -0.130 0.000 1.134 25 R CA 1.440 57.457 56.100 -0.138 0.000 0.952 25 R CB -0.781 29.445 30.300 -0.124 0.000 0.850 25 R HN 0.483 nan 8.270 nan 0.000 0.433 26 A N 1.181 123.911 122.820 -0.149 0.000 1.902 26 A HA -0.133 4.178 4.320 -0.014 0.000 0.217 26 A C 2.252 179.753 177.584 -0.139 0.000 1.181 26 A CA 1.204 53.163 52.037 -0.129 0.000 0.623 26 A CB -0.533 18.389 19.000 -0.130 0.000 0.818 26 A HN 0.347 nan 8.150 nan 0.000 0.443 27 L N -1.381 119.719 121.223 -0.204 0.000 2.056 27 L HA -0.139 4.192 4.340 -0.014 0.000 0.207 27 L C 2.811 179.604 176.870 -0.129 0.000 1.078 27 L CA 1.491 56.206 54.840 -0.209 0.000 0.749 27 L CB -0.416 41.438 42.059 -0.342 0.000 0.901 27 L HN 0.394 nan 8.230 nan 0.000 0.433 28 R N 0.314 120.743 120.500 -0.119 0.000 2.120 28 R HA -0.139 4.192 4.340 -0.014 0.000 0.234 28 R C 2.225 178.489 176.300 -0.060 0.000 1.123 28 R CA 1.117 57.169 56.100 -0.079 0.000 0.975 28 R CB -0.148 30.108 30.300 -0.074 0.000 0.866 28 R HN 0.352 nan 8.270 nan 0.000 0.446 29 L N -0.050 121.134 121.223 -0.065 0.000 2.275 29 L HA -0.088 4.243 4.340 -0.014 0.000 0.215 29 L C 2.125 178.973 176.870 -0.037 0.000 1.119 29 L CA 1.432 56.243 54.840 -0.048 0.000 0.790 29 L CB -0.312 41.717 42.059 -0.050 0.000 0.919 29 L HN 0.323 nan 8.230 nan 0.000 0.443 30 T N -3.701 110.828 114.554 -0.041 0.000 3.129 30 T HA 0.229 4.571 4.350 -0.014 0.000 0.251 30 T C 1.282 175.973 174.700 -0.015 0.000 1.117 30 T CA 0.397 62.483 62.100 -0.024 0.000 1.034 30 T CB 0.376 69.232 68.868 -0.019 0.000 0.968 30 T HN 0.434 nan 8.240 nan 0.000 0.526 31 G N 1.695 110.483 108.800 -0.020 0.000 2.140 31 G HA2 -0.169 3.782 3.960 -0.014 0.000 0.211 31 G HA3 -0.169 3.782 3.960 -0.014 0.000 0.211 31 G C -0.110 174.785 174.900 -0.009 0.000 1.013 31 G CA -0.634 44.459 45.100 -0.011 0.000 0.705 31 G HN 0.578 nan 8.290 nan 0.000 0.508 32 R N -0.330 120.157 120.500 -0.022 0.000 2.598 32 R HA 0.650 4.981 4.340 -0.014 0.000 0.279 32 R C 0.113 176.401 176.300 -0.020 0.000 0.984 32 R CA -0.819 55.270 56.100 -0.019 0.000 0.999 32 R CB 0.761 31.036 30.300 -0.040 0.000 1.114 32 R HN 0.161 nan 8.270 nan 0.000 0.493 33 R N 1.145 121.643 120.500 -0.004 0.000 2.265 33 R HA 0.322 4.653 4.340 -0.014 0.000 0.328 33 R C -0.602 175.704 176.300 0.010 0.000 0.969 33 R CA -0.860 55.243 56.100 0.006 0.000 0.832 33 R CB 1.446 31.760 30.300 0.024 0.000 1.139 33 R HN 0.265 nan 8.270 nan 0.000 0.457 34 V N 5.465 125.378 119.914 -0.002 0.000 2.455 34 V HA 0.239 4.350 4.120 -0.014 0.000 0.273 34 V C 0.525 176.648 176.094 0.047 0.000 1.045 34 V CA -0.051 62.247 62.300 -0.003 0.000 0.976 34 V CB 1.003 32.802 31.823 -0.040 0.000 0.993 34 V HN 0.514 nan 8.190 nan 0.000 0.475 35 M N 6.278 125.922 119.600 0.073 0.000 2.294 35 M HA 0.499 4.970 4.480 -0.014 0.000 0.335 35 M C -0.860 175.516 176.300 0.126 0.000 1.079 35 M CA -0.780 54.622 55.300 0.170 0.000 0.982 35 M CB 1.476 34.165 32.600 0.149 0.000 1.651 35 M HN 0.478 nan 8.290 nan 0.000 0.437 36 L N 4.410 125.738 121.223 0.176 0.000 2.313 36 L HA 0.644 4.975 4.340 -0.014 0.000 0.283 36 L C -1.141 175.794 176.870 0.108 0.000 1.013 36 L CA -0.410 54.492 54.840 0.104 0.000 0.816 36 L CB 1.598 43.696 42.059 0.065 0.000 1.236 36 L HN 0.474 nan 8.230 nan 0.000 0.419 37 V N 7.025 126.961 119.914 0.038 0.000 2.284 37 V HA 0.431 4.542 4.120 -0.014 0.000 0.274 37 V C -2.269 173.816 176.094 -0.014 0.000 1.023 37 V CA -1.326 60.963 62.300 -0.019 0.000 0.808 37 V CB 1.145 32.948 31.823 -0.033 0.000 1.035 37 V HN 0.711 nan 8.190 nan 0.000 0.445 38 P HA 0.419 nan 4.420 nan 0.000 0.281 38 P C -0.156 177.210 177.300 0.111 0.000 1.252 38 P CA 0.131 63.264 63.100 0.056 0.000 0.778 38 P CB 1.091 32.859 31.700 0.113 0.000 0.895 39 T N -0.541 114.089 114.554 0.126 0.000 2.865 39 T HA 0.548 4.889 4.350 -0.014 0.000 0.294 39 T C 0.279 175.038 174.700 0.097 0.000 1.119 39 T CA -0.835 61.337 62.100 0.121 0.000 1.007 39 T CB 1.091 69.961 68.868 0.004 0.000 1.225 39 T HN 0.150 nan 8.240 nan 0.000 0.515 40 M N 1.398 121.038 119.600 0.067 0.000 2.576 40 M HA 0.380 4.851 4.480 -0.014 0.000 0.322 40 M C 1.137 177.417 176.300 -0.034 0.000 1.184 40 M CA 0.040 55.355 55.300 0.026 0.000 0.967 40 M CB -0.129 32.496 32.600 0.042 0.000 1.372 40 M HN 1.241 nan 8.290 nan 0.000 0.509 41 G N 1.350 110.090 108.800 -0.099 0.000 2.645 41 G HA2 -0.086 3.865 3.960 -0.014 0.000 0.239 41 G HA3 -0.086 3.865 3.960 -0.014 0.000 0.239 41 G C 0.175 174.969 174.900 -0.176 0.000 1.331 41 G CA -0.154 44.863 45.100 -0.139 0.000 0.890 41 G HN 1.132 nan 8.290 nan 0.000 0.572 42 A N -1.977 120.778 122.820 -0.108 0.000 2.519 42 A HA -0.025 4.286 4.320 -0.014 0.000 0.297 42 A C 0.715 178.226 177.584 -0.122 0.000 1.472 42 A CA 1.721 53.727 52.037 -0.052 0.000 0.739 42 A CB -1.963 17.059 19.000 0.036 0.000 1.096 42 A HN 1.836 nan 8.150 nan 0.000 0.414 43 L N 1.175 122.266 121.223 -0.220 0.000 2.426 43 L HA 0.584 4.915 4.340 -0.014 0.000 0.271 43 L C 0.908 177.784 176.870 0.011 0.000 1.169 43 L CA 0.050 54.680 54.840 -0.350 0.000 0.836 43 L CB 0.455 42.352 42.059 -0.271 0.000 1.112 43 L HN 0.863 nan 8.230 nan 0.000 0.465 44 H N -0.826 118.461 119.070 0.362 0.000 3.043 44 H HA 0.357 4.905 4.556 -0.014 0.000 0.302 44 H C 0.184 175.623 175.328 0.186 0.000 1.506 44 H CA -0.923 55.256 56.048 0.218 0.000 1.282 44 H CB 0.462 30.325 29.762 0.169 0.000 1.914 44 H HN 0.312 nan 8.280 nan 0.000 0.625 45 E N 0.257 120.676 120.200 0.365 0.000 2.209 45 E HA -0.118 4.223 4.350 -0.014 0.000 0.196 45 E C 2.076 178.801 176.600 0.207 0.000 0.993 45 E CA 1.296 57.826 56.400 0.216 0.000 0.819 45 E CB -0.666 29.116 29.700 0.136 0.000 0.745 45 E HN 0.851 nan 8.360 nan 0.000 0.477 46 G N 0.529 109.554 108.800 0.375 0.000 2.446 46 G HA2 -0.278 3.673 3.960 -0.014 0.000 0.217 46 G HA3 -0.278 3.673 3.960 -0.014 0.000 0.217 46 G C 1.224 176.083 174.900 -0.068 0.000 1.168 46 G CA 1.176 46.361 45.100 0.142 0.000 0.771 46 G HN 0.371 nan 8.290 nan 0.000 0.551 47 H N 0.215 119.229 119.070 -0.093 0.000 2.387 47 H HA 0.095 4.642 4.556 -0.015 0.000 0.299 47 H C 2.603 177.902 175.328 -0.048 0.000 1.090 47 H CA 1.060 57.045 56.048 -0.104 0.000 1.332 47 H CB -0.157 29.491 29.762 -0.190 0.000 1.386 47 H HN 0.249 nan 8.280 nan 0.000 0.516 48 L N 0.008 121.289 121.223 0.096 0.000 2.131 48 L HA -0.142 4.190 4.340 -0.014 0.000 0.210 48 L C 2.714 179.597 176.870 0.021 0.000 1.092 48 L CA 0.779 55.649 54.840 0.049 0.000 0.759 48 L CB -0.555 41.536 42.059 0.053 0.000 0.903 48 L HN 0.359 nan 8.230 nan 0.000 0.435 49 A N 0.451 123.290 122.820 0.033 0.000 1.933 49 A HA -0.137 4.174 4.320 -0.014 0.000 0.218 49 A C 2.269 179.852 177.584 -0.002 0.000 1.175 49 A CA 1.308 53.358 52.037 0.022 0.000 0.628 49 A CB -0.561 18.465 19.000 0.044 0.000 0.814 49 A HN 0.369 nan 8.150 nan 0.000 0.444 50 L N -0.739 120.483 121.223 -0.001 0.000 2.027 50 L HA -0.147 4.184 4.340 -0.014 0.000 0.206 50 L C 2.509 179.260 176.870 -0.198 0.000 1.074 50 L CA 1.100 55.916 54.840 -0.039 0.000 0.745 50 L CB -0.862 41.206 42.059 0.014 0.000 0.898 50 L HN 0.218 nan 8.230 nan 0.000 0.433 51 V N 0.216 120.053 119.914 -0.128 0.000 2.287 51 V HA -0.306 3.805 4.120 -0.014 0.000 0.248 51 V C 2.669 178.654 176.094 -0.182 0.000 1.053 51 V CA 1.915 64.120 62.300 -0.158 0.000 1.027 51 V CB -0.668 31.114 31.823 -0.069 0.000 0.646 51 V HN 0.424 nan 8.190 nan 0.000 0.447 52 R N 0.032 120.464 120.500 -0.114 0.000 2.092 52 R HA -0.067 4.264 4.340 -0.014 0.000 0.231 52 R C 2.415 178.643 176.300 -0.119 0.000 1.119 52 R CA 1.331 57.378 56.100 -0.088 0.000 0.970 52 R CB -0.576 29.703 30.300 -0.036 0.000 0.864 52 R HN 0.543 nan 8.270 nan 0.000 0.440 53 A N 1.338 124.064 122.820 -0.157 0.000 1.902 53 A HA -0.099 4.212 4.320 -0.014 0.000 0.217 53 A C 2.371 179.747 177.584 -0.347 0.000 1.181 53 A CA 1.652 53.607 52.037 -0.136 0.000 0.623 53 A CB -0.618 18.384 19.000 0.003 0.000 0.818 53 A HN 0.384 nan 8.150 nan 0.000 0.443 54 A N -0.288 122.040 122.820 -0.820 0.000 1.898 54 A HA -0.128 4.183 4.320 -0.014 0.000 0.216 54 A C 2.107 179.523 177.584 -0.280 0.000 1.181 54 A CA 1.682 53.188 52.037 -0.886 0.000 0.620 54 A CB -0.398 18.017 19.000 -0.976 0.000 0.819 54 A HN 0.509 nan 8.150 nan 0.000 0.442 55 K N -0.326 119.953 120.400 -0.202 0.000 2.147 55 K HA -0.164 4.148 4.320 -0.014 0.000 0.205 55 K C 2.136 178.711 176.600 -0.042 0.000 1.049 55 K CA 1.466 57.700 56.287 -0.089 0.000 0.936 55 K CB -0.175 32.285 32.500 -0.066 0.000 0.722 55 K HN 0.706 nan 8.250 nan 0.000 0.446 56 R N 0.651 121.128 120.500 -0.038 0.000 2.280 56 R HA 0.032 4.363 4.340 -0.014 0.000 0.207 56 R C 0.311 176.625 176.300 0.023 0.000 1.043 56 R CA 0.213 56.312 56.100 -0.000 0.000 1.006 56 R CB -0.368 29.937 30.300 0.008 0.000 0.885 56 R HN -0.174 nan 8.270 nan 0.000 0.467 57 V N 4.149 124.085 119.914 0.037 0.000 2.493 57 V HA 0.087 4.198 4.120 -0.014 0.000 0.292 57 V C -1.982 174.137 176.094 0.040 0.000 1.016 57 V CA -1.309 61.027 62.300 0.061 0.000 1.097 57 V CB 0.673 32.559 31.823 0.104 0.000 0.947 57 V HN 0.180 nan 8.190 nan 0.000 0.479 58 P HA 0.189 nan 4.420 nan 0.000 0.264 58 P C 0.939 178.256 177.300 0.027 0.000 1.193 58 P CA 1.333 64.450 63.100 0.028 0.000 0.763 58 P CB 0.520 32.235 31.700 0.025 0.000 0.810 59 G N 2.001 110.815 108.800 0.025 0.000 2.159 59 G HA2 -0.252 3.699 3.960 -0.014 0.000 0.256 59 G HA3 -0.252 3.699 3.960 -0.014 0.000 0.256 59 G C 0.321 175.236 174.900 0.024 0.000 0.977 59 G CA 0.214 45.328 45.100 0.023 0.000 0.652 59 G HN 0.779 nan 8.290 nan 0.000 0.531 60 S N -0.994 114.723 115.700 0.027 0.000 2.560 60 S HA 0.523 4.985 4.470 -0.014 0.000 0.284 60 S C 0.259 174.875 174.600 0.027 0.000 1.327 60 S CA 0.113 58.329 58.200 0.026 0.000 1.055 60 S CB 2.399 65.609 63.200 0.017 0.000 0.868 60 S HN 1.654 nan 8.310 nan 0.000 0.506 61 V N 3.784 123.710 119.914 0.020 0.000 2.540 61 V HA 0.582 4.694 4.120 -0.014 0.000 0.302 61 V C -0.743 175.364 176.094 0.023 0.000 1.035 61 V CA -0.745 61.574 62.300 0.032 0.000 0.873 61 V CB 1.776 33.599 31.823 -0.000 0.000 0.992 61 V HN 0.902 nan 8.190 nan 0.000 0.428 62 V N 7.260 127.194 119.914 0.033 0.000 2.394 62 V HA 0.455 4.567 4.120 -0.014 0.000 0.282 62 V C -0.110 176.011 176.094 0.045 0.000 1.031 62 V CA -0.462 61.845 62.300 0.011 0.000 0.881 62 V CB 1.645 33.451 31.823 -0.028 0.000 0.982 62 V HN 0.660 nan 8.190 nan 0.000 0.451 63 V N 6.065 126.005 119.914 0.043 0.000 2.347 63 V HA 0.377 4.488 4.120 -0.014 0.000 0.280 63 V C -0.079 176.062 176.094 0.078 0.000 1.021 63 V CA -0.515 61.831 62.300 0.076 0.000 0.847 63 V CB 1.730 33.586 31.823 0.056 0.000 0.990 63 V HN 0.613 nan 8.190 nan 0.000 0.444 64 V N 4.985 124.955 119.914 0.093 0.000 2.370 64 V HA 0.422 4.533 4.120 -0.014 0.000 0.279 64 V C 0.468 176.642 176.094 0.133 0.000 1.029 64 V CA -0.355 61.994 62.300 0.080 0.000 0.870 64 V CB 1.873 33.720 31.823 0.040 0.000 0.984 64 V HN 0.986 nan 8.190 nan 0.000 0.451 65 S N 5.950 121.740 115.700 0.149 0.000 2.554 65 S HA 0.763 5.225 4.470 -0.014 0.000 0.278 65 S C -0.641 174.016 174.600 0.095 0.000 1.242 65 S CA -0.617 57.688 58.200 0.175 0.000 1.051 65 S CB 1.190 64.545 63.200 0.259 0.000 0.986 65 S HN 0.509 nan 8.310 nan 0.000 0.502 66 I N 3.299 123.898 120.570 0.048 0.000 2.448 66 I HA 0.497 4.658 4.170 -0.014 0.000 0.281 66 I C -1.332 174.845 176.117 0.101 0.000 1.027 66 I CA -0.421 60.904 61.300 0.041 0.000 1.111 66 I CB 1.196 39.197 38.000 0.001 0.000 1.236 66 I HN 0.706 nan 8.210 nan 0.000 0.452 67 F N 6.981 126.897 119.950 -0.056 0.000 2.689 67 F HA 0.443 4.964 4.527 -0.011 0.000 0.332 67 F C -1.206 174.600 175.800 0.010 0.000 1.209 67 F CA -0.745 57.224 58.000 -0.053 0.000 1.028 67 F CB 1.372 40.324 39.000 -0.080 0.000 1.291 67 F HN -0.016 nan 8.300 nan 0.000 0.500 68 V N 5.422 124.980 119.914 -0.592 0.000 2.372 68 V HA 0.160 4.272 4.120 -0.014 0.000 0.261 68 V C -0.023 175.513 176.094 -0.930 0.000 1.055 68 V CA -0.449 61.541 62.300 -0.518 0.000 0.930 68 V CB 0.570 32.224 31.823 -0.282 0.000 1.031 68 V HN 0.660 nan 8.190 nan 0.000 0.479 69 N N 8.384 126.722 118.700 -0.603 0.000 2.415 69 N HA 0.279 5.010 4.740 -0.014 0.000 0.246 69 N C -0.949 174.453 175.510 -0.180 0.000 1.078 69 N CA -1.921 50.893 53.050 -0.393 0.000 0.942 69 N CB 1.463 39.977 38.487 0.045 0.000 1.140 69 N HN 0.277 nan 8.380 nan 0.000 0.501 70 P HA -0.150 nan 4.420 nan 0.000 0.222 70 P C 1.325 178.573 177.300 -0.087 0.000 1.147 70 P CA 0.927 63.959 63.100 -0.113 0.000 0.790 70 P CB 0.270 31.908 31.700 -0.103 0.000 0.780 71 M N -0.456 119.096 119.600 -0.080 0.000 2.394 71 M HA -0.075 4.396 4.480 -0.014 0.000 0.264 71 M C 1.386 177.670 176.300 -0.027 0.000 1.073 71 M CA 1.100 56.357 55.300 -0.072 0.000 1.111 71 M CB -0.055 32.506 32.600 -0.066 0.000 1.401 71 M HN 0.018 nan 8.290 nan 0.000 0.448 84 R N 1.038 121.548 120.500 0.017 0.000 2.575 84 R HA 0.569 4.900 4.340 -0.014 0.000 0.292 84 R C -0.679 175.621 176.300 -0.001 0.000 1.246 84 R CA -0.682 55.418 56.100 0.001 0.000 0.973 84 R CB 1.862 32.159 30.300 -0.005 0.000 1.187 84 R HN 0.518 nan 8.270 nan 0.000 0.478 85 T N -0.970 113.580 114.554 -0.006 0.000 3.331 85 T HA 0.241 4.582 4.350 -0.014 0.000 0.381 85 T C -1.714 172.977 174.700 -0.014 0.000 1.656 85 T CA -1.724 60.371 62.100 -0.007 0.000 1.453 85 T CB 1.283 70.148 68.868 -0.004 0.000 1.066 85 T HN 0.159 nan 8.240 nan 0.000 0.655 86 P HA -0.076 nan 4.420 nan 0.000 0.215 86 P C 0.856 178.148 177.300 -0.014 0.000 1.157 86 P CA 1.153 64.245 63.100 -0.013 0.000 0.863 86 P CB 0.308 32.004 31.700 -0.008 0.000 0.787 87 D N -0.236 120.157 120.400 -0.011 0.000 2.117 87 D HA -0.164 4.467 4.640 -0.014 0.000 0.197 87 D C 1.805 178.098 176.300 -0.012 0.000 0.987 87 D CA 1.306 55.300 54.000 -0.011 0.000 0.829 87 D CB -0.944 39.851 40.800 -0.009 0.000 0.961 87 D HN 0.219 nan 8.370 nan 0.000 0.460 88 D N 0.528 120.921 120.400 -0.011 0.000 2.097 88 D HA -0.146 4.485 4.640 -0.014 0.000 0.195 88 D C 1.348 177.639 176.300 -0.016 0.000 0.989 88 D CA 1.156 55.149 54.000 -0.011 0.000 0.827 88 D CB 0.032 40.828 40.800 -0.007 0.000 0.966 88 D HN -0.088 nan 8.370 nan 0.000 0.456 89 D N -0.092 120.293 120.400 -0.025 0.000 2.104 89 D HA -0.142 4.489 4.640 -0.014 0.000 0.194 89 D C 2.277 178.560 176.300 -0.029 0.000 0.994 89 D CA 0.700 54.676 54.000 -0.040 0.000 0.830 89 D CB -0.358 40.409 40.800 -0.055 0.000 0.959 89 D HN 0.330 nan 8.370 nan 0.000 0.452 90 L N 0.547 121.757 121.223 -0.021 0.000 2.083 90 L HA -0.123 4.208 4.340 -0.014 0.000 0.209 90 L C 2.547 179.409 176.870 -0.014 0.000 1.083 90 L CA 0.999 55.830 54.840 -0.015 0.000 0.752 90 L CB -0.444 41.606 42.059 -0.015 0.000 0.899 90 L HN -0.022 nan 8.230 nan 0.000 0.433 91 A N -0.344 122.467 122.820 -0.014 0.000 1.902 91 A HA -0.244 4.067 4.320 -0.014 0.000 0.217 91 A C 2.246 179.825 177.584 -0.009 0.000 1.181 91 A CA 1.517 53.547 52.037 -0.012 0.000 0.623 91 A CB -0.437 18.557 19.000 -0.010 0.000 0.818 91 A HN 0.476 nan 8.150 nan 0.000 0.443 92 Q N -0.434 119.360 119.800 -0.009 0.000 2.084 92 Q HA -0.123 4.208 4.340 -0.014 0.000 0.202 92 Q C 2.146 178.142 176.000 -0.006 0.000 0.978 92 Q CA 1.477 57.276 55.803 -0.005 0.000 0.844 92 Q CB -0.371 28.363 28.738 -0.006 0.000 0.898 92 Q HN 0.698 nan 8.270 nan 0.000 0.426 93 L N 0.110 121.327 121.223 -0.009 0.000 2.046 93 L HA -0.195 4.136 4.340 -0.014 0.000 0.208 93 L C 2.678 179.547 176.870 -0.002 0.000 1.077 93 L CA 1.162 55.999 54.840 -0.005 0.000 0.747 93 L CB -0.457 41.601 42.059 -0.001 0.000 0.896 93 L HN 0.189 nan 8.230 nan 0.000 0.432 94 R N 0.277 120.774 120.500 -0.005 0.000 2.083 94 R HA -0.183 4.148 4.340 -0.014 0.000 0.237 94 R C 2.335 178.631 176.300 -0.007 0.000 1.137 94 R CA 1.545 57.641 56.100 -0.008 0.000 0.951 94 R CB -0.272 30.020 30.300 -0.014 0.000 0.851 94 R HN 0.361 nan 8.270 nan 0.000 0.434 95 A N 0.544 123.360 122.820 -0.006 0.000 2.019 95 A HA -0.110 4.202 4.320 -0.014 0.000 0.219 95 A C 1.542 179.125 177.584 -0.002 0.000 1.164 95 A CA 1.250 53.285 52.037 -0.004 0.000 0.644 95 A CB -0.134 18.866 19.000 -0.001 0.000 0.805 95 A HN 0.294 nan 8.150 nan 0.000 0.449 96 E N -1.265 118.934 120.200 -0.002 0.000 2.479 96 E HA 0.174 4.516 4.350 -0.014 0.000 0.193 96 E C 1.145 177.743 176.600 -0.004 0.000 1.049 96 E CA 0.622 57.020 56.400 -0.004 0.000 0.870 96 E CB -0.100 29.596 29.700 -0.007 0.000 0.944 96 E HN 0.757 nan 8.360 nan 0.000 0.492 97 G N 1.388 110.188 108.800 -0.000 0.000 2.147 97 G HA2 -0.275 3.676 3.960 -0.014 0.000 0.244 97 G HA3 -0.275 3.676 3.960 -0.014 0.000 0.244 97 G C 0.395 175.305 174.900 0.016 0.000 1.005 97 G CA 0.358 45.462 45.100 0.005 0.000 0.713 97 G HN 0.170 nan 8.290 nan 0.000 0.515 98 V N 0.149 120.073 119.914 0.016 0.000 2.572 98 V HA 0.221 4.332 4.120 -0.014 0.000 0.291 98 V C 1.394 177.525 176.094 0.063 0.000 1.039 98 V CA 0.898 63.218 62.300 0.033 0.000 1.055 98 V CB 1.405 33.242 31.823 0.023 0.000 0.969 98 V HN 0.529 nan 8.190 nan 0.000 0.482 99 E N 3.975 124.244 120.200 0.114 0.000 2.415 99 E HA 0.295 4.636 4.350 -0.014 0.000 0.197 99 E C -0.216 176.546 176.600 0.269 0.000 1.007 99 E CA 0.371 56.882 56.400 0.186 0.000 0.890 99 E CB 0.535 30.419 29.700 0.307 0.000 0.891 99 E HN 0.602 nan 8.360 nan 0.000 0.496 100 I N 0.779 121.482 120.570 0.222 0.000 2.534 100 I HA 0.405 4.566 4.170 -0.014 0.000 0.288 100 I C -1.028 175.203 176.117 0.189 0.000 1.077 100 I CA -0.921 60.536 61.300 0.262 0.000 1.051 100 I CB 2.087 40.264 38.000 0.295 0.000 1.234 100 I HN -0.149 nan 8.210 nan 0.000 0.425 101 A N 5.880 128.808 122.820 0.179 0.000 2.331 101 A HA 0.749 5.060 4.320 -0.014 0.000 0.320 101 A C -1.364 176.390 177.584 0.284 0.000 1.138 101 A CA -0.353 51.785 52.037 0.168 0.000 0.790 101 A CB 1.050 20.099 19.000 0.081 0.000 1.206 101 A HN 0.539 nan 8.150 nan 0.000 0.470 102 F N 3.509 123.521 119.950 0.103 0.000 2.375 102 F HA 0.551 5.069 4.527 -0.014 0.000 0.361 102 F C 0.427 176.278 175.800 0.084 0.000 1.117 102 F CA -0.753 57.313 58.000 0.110 0.000 1.037 102 F CB 1.742 40.790 39.000 0.081 0.000 1.192 102 F HN 0.449 nan 8.300 nan 0.000 0.452 103 T N 5.196 119.654 114.554 -0.158 0.000 3.466 103 T HA 0.439 4.780 4.350 -0.014 0.000 0.297 103 T C -2.936 171.608 174.700 -0.260 0.000 1.640 103 T CA -1.736 60.247 62.100 -0.196 0.000 1.631 103 T CB 0.254 69.102 68.868 -0.033 0.000 0.928 103 T HN 0.355 nan 8.240 nan 0.000 0.688 104 P HA 0.278 nan 4.420 nan 0.000 0.276 104 P C 0.422 177.673 177.300 -0.082 0.000 1.244 104 P CA -0.085 62.786 63.100 -0.382 0.000 0.801 104 P CB 0.938 32.203 31.700 -0.724 0.000 1.006 105 T N -2.210 112.343 114.554 -0.002 0.000 2.849 105 T HA 0.139 4.481 4.350 -0.014 0.000 0.284 105 T C 1.401 176.232 174.700 0.220 0.000 1.004 105 T CA -0.162 62.012 62.100 0.124 0.000 1.021 105 T CB -0.411 68.508 68.868 0.085 0.000 1.013 105 T HN 0.312 nan 8.240 nan 0.000 0.527 106 T N 1.547 116.324 114.554 0.372 0.000 2.720 106 T HA -0.103 4.238 4.350 -0.014 0.000 0.268 106 T C 2.366 177.246 174.700 0.300 0.000 1.037 106 T CA 1.593 63.977 62.100 0.473 0.000 1.144 106 T CB -0.865 68.202 68.868 0.332 0.000 0.864 106 T HN 0.823 nan 8.240 nan 0.000 0.444 107 A N 1.129 124.057 122.820 0.180 0.000 1.972 107 A HA 0.205 4.516 4.320 -0.014 0.000 0.219 107 A C 2.577 180.208 177.584 0.079 0.000 1.169 107 A CA 1.699 53.814 52.037 0.129 0.000 0.635 107 A CB -0.869 18.185 19.000 0.090 0.000 0.810 107 A HN 0.518 nan 8.150 nan 0.000 0.446 108 A N -1.051 121.792 122.820 0.038 0.000 1.929 108 A HA -0.005 4.306 4.320 -0.014 0.000 0.216 108 A C 2.124 179.651 177.584 -0.095 0.000 1.176 108 A CA 1.649 53.678 52.037 -0.014 0.000 0.628 108 A CB -0.371 18.620 19.000 -0.014 0.000 0.816 108 A HN 0.408 nan 8.150 nan 0.000 0.444 109 M N -1.804 117.674 119.600 -0.204 0.000 2.288 109 M HA 0.033 4.505 4.480 -0.014 0.000 0.266 109 M C -0.022 175.952 176.300 -0.544 0.000 1.072 109 M CA 1.163 56.176 55.300 -0.477 0.000 1.132 109 M CB -0.759 31.323 32.600 -0.863 0.000 1.386 109 M HN 0.467 nan 8.290 nan 0.000 0.432 110 Y N 0.028 120.336 120.300 0.014 0.000 2.495 110 Y HA 0.274 4.816 4.550 -0.013 0.000 0.362 110 Y C -1.491 174.428 175.900 0.033 0.000 0.956 110 Y CA -2.032 56.091 58.100 0.039 0.000 1.127 110 Y CB -0.227 38.278 38.460 0.074 0.000 1.173 110 Y HN 0.132 nan 8.280 nan 0.000 0.639 111 P HA -0.098 nan 4.420 nan 0.000 0.226 111 P C 0.164 177.509 177.300 0.075 0.000 1.153 111 P CA 1.420 64.564 63.100 0.072 0.000 0.777 111 P CB 0.590 32.310 31.700 0.032 0.000 0.794 112 D N -0.454 120.000 120.400 0.089 0.000 2.462 112 D HA 0.238 4.870 4.640 -0.014 0.000 0.221 112 D C 1.233 177.588 176.300 0.092 0.000 1.173 112 D CA 0.345 54.390 54.000 0.075 0.000 0.831 112 D CB 0.814 41.648 40.800 0.057 0.000 1.001 112 D HN 0.119 nan 8.370 nan 0.000 0.499 113 G N 1.371 110.247 108.800 0.127 0.000 2.698 113 G HA2 -0.282 3.669 3.960 -0.014 0.000 0.233 113 G HA3 -0.282 3.669 3.960 -0.014 0.000 0.233 113 G C -0.320 174.651 174.900 0.119 0.000 1.352 113 G CA -0.767 44.394 45.100 0.102 0.000 0.879 113 G HN 0.261 nan 8.290 nan 0.000 0.567 114 L N 1.078 122.314 121.223 0.022 0.000 2.313 114 L HA 0.559 4.890 4.340 -0.014 0.000 0.282 114 L C 1.350 178.250 176.870 0.050 0.000 1.092 114 L CA 0.129 54.980 54.840 0.019 0.000 0.831 114 L CB 1.200 43.221 42.059 -0.063 0.000 1.159 114 L HN 0.843 nan 8.230 nan 0.000 0.442 115 R N 1.117 121.666 120.500 0.082 0.000 2.875 115 R HA 0.250 4.582 4.340 -0.014 0.000 0.110 115 R C -0.234 176.101 176.300 0.058 0.000 1.387 115 R CA -0.314 55.821 56.100 0.060 0.000 1.147 115 R CB 0.515 30.851 30.300 0.059 0.000 1.019 115 R HN 0.500 nan 8.270 nan 0.000 0.411 116 T N 2.075 116.665 114.554 0.060 0.000 2.870 116 T HA 0.264 4.606 4.350 -0.014 0.000 0.300 116 T C -0.082 174.665 174.700 0.079 0.000 0.989 116 T CA 0.131 62.262 62.100 0.051 0.000 1.139 116 T CB 1.074 69.959 68.868 0.028 0.000 0.920 116 T HN 0.562 nan 8.240 nan 0.000 0.537 117 T N -0.970 113.630 114.554 0.077 0.000 2.838 117 T HA 0.646 4.988 4.350 -0.014 0.000 0.292 117 T C -0.503 174.264 174.700 0.113 0.000 1.113 117 T CA -0.896 61.266 62.100 0.103 0.000 1.008 117 T CB 0.982 69.906 68.868 0.093 0.000 1.259 117 T HN 0.260 nan 8.240 nan 0.000 0.520 118 V N 1.810 121.808 119.914 0.140 0.000 2.465 118 V HA 0.482 4.593 4.120 -0.014 0.000 0.279 118 V C 0.045 176.214 176.094 0.125 0.000 1.045 118 V CA -0.512 61.896 62.300 0.181 0.000 0.938 118 V CB 1.070 33.019 31.823 0.209 0.000 0.986 118 V HN 0.979 nan 8.190 nan 0.000 0.467 119 Q N 6.703 126.577 119.800 0.125 0.000 2.398 119 Q HA 0.448 4.780 4.340 -0.014 0.000 0.251 119 Q C -2.460 173.564 176.000 0.040 0.000 0.999 119 Q CA -1.297 54.552 55.803 0.077 0.000 0.874 119 Q CB 1.292 30.074 28.738 0.072 0.000 1.215 119 Q HN 0.555 nan 8.270 nan 0.000 0.470 120 P HA 0.203 nan 4.420 nan 0.000 0.272 120 P C -0.027 177.250 177.300 -0.037 0.000 1.240 120 P CA -0.325 62.755 63.100 -0.034 0.000 0.791 120 P CB 0.592 32.285 31.700 -0.011 0.000 0.978 121 G N 0.988 109.742 108.800 -0.077 0.000 2.683 121 G HA2 0.171 4.122 3.960 -0.014 0.000 0.260 121 G HA3 0.171 4.122 3.960 -0.014 0.000 0.260 121 G C -1.541 173.332 174.900 -0.046 0.000 1.238 121 G CA -0.753 44.309 45.100 -0.063 0.000 0.934 121 G HN 0.336 nan 8.290 nan 0.000 0.534 122 P HA -0.086 nan 4.420 nan 0.000 0.222 122 P C 1.952 179.231 177.300 -0.034 0.000 1.147 122 P CA 0.129 63.214 63.100 -0.025 0.000 0.790 122 P CB 0.086 31.771 31.700 -0.025 0.000 0.780 123 L N 0.195 121.378 121.223 -0.066 0.000 2.187 123 L HA -0.087 4.244 4.340 -0.014 0.000 0.213 123 L C 2.144 178.969 176.870 -0.076 0.000 1.100 123 L CA 1.813 56.599 54.840 -0.091 0.000 0.765 123 L CB -1.390 40.584 42.059 -0.143 0.000 0.904 123 L HN -0.079 nan 8.230 nan 0.000 0.437 124 A N -0.932 121.863 122.820 -0.042 0.000 2.172 124 A HA 0.134 4.445 4.320 -0.014 0.000 0.216 124 A C 2.275 179.977 177.584 0.196 0.000 1.154 124 A CA 1.149 53.246 52.037 0.099 0.000 0.701 124 A CB -0.780 18.303 19.000 0.139 0.000 0.789 124 A HN 0.539 nan 8.150 nan 0.000 0.465 125 A N -0.480 122.394 122.820 0.089 0.000 2.178 125 A HA 0.209 4.521 4.320 -0.014 0.000 0.211 125 A C 0.790 178.406 177.584 0.054 0.000 1.157 125 A CA 0.002 52.083 52.037 0.074 0.000 0.780 125 A CB 0.005 19.028 19.000 0.039 0.000 0.828 125 A HN 0.594 nan 8.150 nan 0.000 0.476 126 E N -0.727 119.493 120.200 0.032 0.000 2.280 126 E HA 0.534 4.875 4.350 -0.014 0.000 0.264 126 E C 0.326 176.907 176.600 -0.031 0.000 1.064 126 E CA -0.477 55.910 56.400 -0.023 0.000 0.900 126 E CB 0.898 30.560 29.700 -0.063 0.000 1.123 126 E HN 0.241 nan 8.360 nan 0.000 0.418 127 L N -0.114 121.004 121.223 -0.176 0.000 4.782 127 L HA -0.429 3.902 4.340 -0.014 0.000 0.053 127 L C 1.742 178.599 176.870 -0.022 0.000 3.426 127 L CA 1.456 56.042 54.840 -0.422 0.000 1.357 127 L CB -1.127 40.638 42.059 -0.491 0.000 3.081 127 L HN 0.610 nan 8.230 nan 0.000 0.912 128 E N 0.589 120.896 120.200 0.177 0.000 2.265 128 E HA -0.093 4.248 4.350 -0.014 0.000 0.196 128 E C 1.853 178.535 176.600 0.136 0.000 0.996 128 E CA 1.333 57.878 56.400 0.241 0.000 0.832 128 E CB -0.323 29.553 29.700 0.293 0.000 0.756 128 E HN 0.732 nan 8.360 nan 0.000 0.491 129 G N 0.443 109.366 108.800 0.205 0.000 2.744 129 G HA2 -0.041 3.911 3.960 -0.014 0.000 0.211 129 G HA3 -0.041 3.911 3.960 -0.014 0.000 0.211 129 G C 1.450 176.397 174.900 0.078 0.000 1.143 129 G CA 0.558 45.749 45.100 0.151 0.000 0.788 129 G HN 0.342 nan 8.290 nan 0.000 0.534 130 G N 2.168 111.009 108.800 0.069 0.000 2.552 130 G HA2 -0.131 3.820 3.960 -0.014 0.000 0.216 130 G HA3 -0.131 3.820 3.960 -0.014 0.000 0.216 130 G C 0.501 175.423 174.900 0.036 0.000 1.240 130 G CA 1.259 46.390 45.100 0.051 0.000 0.796 130 G HN 0.435 nan 8.290 nan 0.000 0.568 131 P HA 0.038 nan 4.420 nan 0.000 0.222 131 P C 0.421 177.708 177.300 -0.022 0.000 1.153 131 P CA 0.720 63.822 63.100 0.003 0.000 0.798 131 P CB 0.275 31.974 31.700 -0.002 0.000 0.796 132 R N 0.519 120.998 120.500 -0.035 0.000 2.651 132 R HA 0.237 4.569 4.340 -0.014 0.000 0.282 132 R C -1.858 174.433 176.300 -0.015 0.000 1.565 132 R CA -1.385 54.681 56.100 -0.055 0.000 1.661 132 R CB 0.842 31.051 30.300 -0.152 0.000 1.189 132 R HN 0.105 nan 8.270 nan 0.000 0.621 133 P HA -0.128 nan 4.420 nan 0.000 0.230 133 P C 0.778 178.105 177.300 0.046 0.000 1.158 133 P CA 1.237 64.361 63.100 0.039 0.000 0.769 133 P CB 0.367 32.085 31.700 0.030 0.000 0.807 134 T N -6.174 108.397 114.554 0.028 0.000 3.044 134 T HA 0.077 4.418 4.350 -0.014 0.000 0.260 134 T C 1.584 176.290 174.700 0.009 0.000 1.019 134 T CA -0.044 62.072 62.100 0.027 0.000 0.921 134 T CB -0.909 67.967 68.868 0.013 0.000 1.053 134 T HN 0.031 nan 8.240 nan 0.000 0.533 135 H N 1.339 120.324 119.070 -0.142 0.000 2.290 135 H HA -0.006 4.541 4.556 -0.014 0.000 0.298 135 H C 1.253 176.455 175.328 -0.211 0.000 1.087 135 H CA 1.808 57.701 56.048 -0.258 0.000 1.291 135 H CB -0.585 28.880 29.762 -0.496 0.000 1.369 135 H HN 0.380 nan 8.280 nan 0.000 0.492 136 F N 0.290 120.172 119.950 -0.112 0.000 2.325 136 F HA 0.089 4.607 4.527 -0.015 0.000 0.299 136 F C 2.719 178.445 175.800 -0.123 0.000 1.090 136 F CA 0.831 58.722 58.000 -0.182 0.000 1.392 136 F CB -0.974 37.988 39.000 -0.063 0.000 1.053 136 F HN 0.365 nan 8.300 nan 0.000 0.521 137 A N 0.437 123.311 122.820 0.090 0.000 1.908 137 A HA -0.090 4.222 4.320 -0.014 0.000 0.218 137 A C 2.635 180.246 177.584 0.044 0.000 1.181 137 A CA 1.876 53.952 52.037 0.064 0.000 0.627 137 A CB -1.537 17.497 19.000 0.057 0.000 0.818 137 A HN 0.390 nan 8.150 nan 0.000 0.445 138 G N -0.523 108.273 108.800 -0.007 0.000 2.421 138 G HA2 -0.130 3.821 3.960 -0.014 0.000 0.216 138 G HA3 -0.130 3.821 3.960 -0.014 0.000 0.216 138 G C 1.531 176.449 174.900 0.030 0.000 1.171 138 G CA 1.317 46.422 45.100 0.008 0.000 0.775 138 G HN 0.328 nan 8.290 nan 0.000 0.543 139 V N 1.069 120.941 119.914 -0.069 0.000 2.255 139 V HA -0.147 3.964 4.120 -0.014 0.000 0.247 139 V C 2.912 179.044 176.094 0.063 0.000 1.051 139 V CA 1.533 63.828 62.300 -0.009 0.000 1.018 139 V CB -0.497 31.297 31.823 -0.048 0.000 0.641 139 V HN 0.328 nan 8.190 nan 0.000 0.445 140 L N -0.427 120.828 121.223 0.053 0.000 2.093 140 L HA -0.148 4.183 4.340 -0.014 0.000 0.208 140 L C 2.612 179.545 176.870 0.106 0.000 1.085 140 L CA 1.823 56.693 54.840 0.049 0.000 0.755 140 L CB -1.032 41.036 42.059 0.016 0.000 0.904 140 L HN 0.397 nan 8.230 nan 0.000 0.435 141 T N -0.618 114.014 114.554 0.129 0.000 2.708 141 T HA -0.185 4.156 4.350 -0.014 0.000 0.266 141 T C 1.906 176.711 174.700 0.176 0.000 1.037 141 T CA 1.387 63.587 62.100 0.166 0.000 1.146 141 T CB -0.246 68.739 68.868 0.194 0.000 0.865 141 T HN 0.115 nan 8.240 nan 0.000 0.435 142 V N 1.171 121.212 119.914 0.211 0.000 2.453 142 V HA -0.103 4.009 4.120 -0.014 0.000 0.247 142 V C 2.467 178.668 176.094 0.178 0.000 1.048 142 V CA 1.293 63.724 62.300 0.218 0.000 1.049 142 V CB -0.370 31.658 31.823 0.341 0.000 0.672 142 V HN 0.324 nan 8.190 nan 0.000 0.457 143 V N -0.063 119.960 119.914 0.183 0.000 2.343 143 V HA -0.210 3.901 4.120 -0.014 0.000 0.247 143 V C 2.423 178.611 176.094 0.157 0.000 1.051 143 V CA 2.120 64.541 62.300 0.202 0.000 1.036 143 V CB -0.603 31.340 31.823 0.201 0.000 0.654 143 V HN 0.590 nan 8.190 nan 0.000 0.451 144 L N 0.296 121.600 121.223 0.135 0.000 2.012 144 L HA -0.193 4.138 4.340 -0.014 0.000 0.210 144 L C 2.381 179.300 176.870 0.082 0.000 1.073 144 L CA 2.030 56.945 54.840 0.125 0.000 0.748 144 L CB -0.714 41.442 42.059 0.162 0.000 0.891 144 L HN 0.224 nan 8.230 nan 0.000 0.431 145 K N -0.752 119.686 120.400 0.062 0.000 2.026 145 K HA -0.143 4.168 4.320 -0.014 0.000 0.208 145 K C 2.094 178.705 176.600 0.018 0.000 1.048 145 K CA 1.745 58.037 56.287 0.008 0.000 0.929 145 K CB -0.365 32.103 32.500 -0.052 0.000 0.713 145 K HN 0.330 nan 8.250 nan 0.000 0.439 146 L N 0.894 122.158 121.223 0.068 0.000 2.083 146 L HA -0.197 4.134 4.340 -0.014 0.000 0.209 146 L C 2.298 179.198 176.870 0.051 0.000 1.083 146 L CA 1.052 55.949 54.840 0.094 0.000 0.752 146 L CB -0.420 41.736 42.059 0.163 0.000 0.899 146 L HN 0.190 nan 8.230 nan 0.000 0.433 147 L N -0.891 120.373 121.223 0.068 0.000 2.083 147 L HA -0.207 4.124 4.340 -0.014 0.000 0.209 147 L C 2.788 179.662 176.870 0.006 0.000 1.083 147 L CA 0.970 55.839 54.840 0.048 0.000 0.752 147 L CB -0.453 41.651 42.059 0.075 0.000 0.899 147 L HN 0.356 nan 8.230 nan 0.000 0.433 148 Q N -0.289 119.509 119.800 -0.002 0.000 2.187 148 Q HA -0.051 4.280 4.340 -0.014 0.000 0.199 148 Q C 2.299 178.257 176.000 -0.069 0.000 0.957 148 Q CA 1.265 57.050 55.803 -0.031 0.000 0.857 148 Q CB -0.014 28.707 28.738 -0.028 0.000 0.929 148 Q HN 0.556 nan 8.270 nan 0.000 0.453 149 I N -0.152 120.365 120.570 -0.087 0.000 2.163 149 I HA -0.214 3.947 4.170 -0.014 0.000 0.240 149 I C 2.142 178.139 176.117 -0.200 0.000 1.081 149 I CA 0.957 62.160 61.300 -0.163 0.000 1.353 149 I CB -0.126 37.748 38.000 -0.210 0.000 1.054 149 I HN -0.057 nan 8.210 nan 0.000 0.407 150 V N -0.648 119.166 119.914 -0.167 0.000 2.725 150 V HA 0.020 4.132 4.120 -0.014 0.000 0.247 150 V C 0.927 176.956 176.094 -0.109 0.000 1.058 150 V CA 0.342 62.544 62.300 -0.164 0.000 1.080 150 V CB -0.635 31.117 31.823 -0.118 0.000 0.713 150 V HN 0.412 nan 8.190 nan 0.000 0.465 151 R N -0.115 120.342 120.500 -0.072 0.000 3.188 151 R HA -0.137 4.194 4.340 -0.014 0.000 0.247 151 R C -2.293 173.983 176.300 -0.040 0.000 0.918 151 R CA 0.264 56.333 56.100 -0.050 0.000 0.629 151 R CB -1.717 28.545 30.300 -0.063 0.000 1.087 151 R HN 0.459 nan 8.270 nan 0.000 0.462 152 P HA 0.054 nan 4.420 nan 0.000 0.276 152 P C 0.052 177.352 177.300 0.001 0.000 1.244 152 P CA -0.266 62.833 63.100 -0.002 0.000 0.801 152 P CB 0.665 32.380 31.700 0.025 0.000 1.006 153 D N 0.694 121.099 120.400 0.010 0.000 2.162 153 D HA -0.017 4.614 4.640 -0.014 0.000 0.203 153 D C 0.569 176.866 176.300 -0.004 0.000 0.967 153 D CA 1.293 55.297 54.000 0.006 0.000 0.840 153 D CB 0.448 41.256 40.800 0.014 0.000 0.972 153 D HN 0.399 nan 8.370 nan 0.000 0.482 154 R N -0.083 120.424 120.500 0.010 0.000 2.725 154 R HA 0.575 4.907 4.340 -0.014 0.000 0.277 154 R C -1.284 174.968 176.300 -0.080 0.000 0.987 154 R CA -0.628 55.416 56.100 -0.093 0.000 0.901 154 R CB 3.273 33.480 30.300 -0.156 0.000 1.207 154 R HN -0.170 nan 8.270 nan 0.000 0.463 155 V N 3.358 123.135 119.914 -0.228 0.000 2.656 155 V HA 0.617 4.728 4.120 -0.014 0.000 0.307 155 V C -1.623 174.234 176.094 -0.395 0.000 1.051 155 V CA -0.646 61.568 62.300 -0.144 0.000 0.893 155 V CB 1.581 33.404 31.823 0.002 0.000 0.999 155 V HN 0.575 nan 8.190 nan 0.000 0.426 156 F N 6.605 126.369 119.950 -0.310 0.000 2.467 156 F HA 0.750 5.268 4.527 -0.015 0.000 0.336 156 F C -0.451 175.037 175.800 -0.520 0.000 1.123 156 F CA -0.581 57.273 58.000 -0.243 0.000 0.964 156 F CB 1.718 40.638 39.000 -0.134 0.000 1.136 156 F HN 0.334 nan 8.300 nan 0.000 0.447 157 F N 0.509 120.554 119.950 0.158 0.000 2.576 157 F HA 0.662 5.180 4.527 -0.016 0.000 0.313 157 F C 0.539 176.407 175.800 0.112 0.000 1.078 157 F CA -1.362 56.709 58.000 0.118 0.000 0.921 157 F CB 1.861 40.896 39.000 0.058 0.000 1.232 157 F HN 0.533 nan 8.300 nan 0.000 0.459 158 G N 0.779 109.754 108.800 0.292 0.000 2.467 158 G HA2 0.254 4.205 3.960 -0.014 0.000 0.257 158 G HA3 0.254 4.205 3.960 -0.014 0.000 0.257 158 G C 0.331 175.355 174.900 0.206 0.000 1.227 158 G CA -0.339 44.883 45.100 0.202 0.000 0.835 158 G HN 0.837 nan 8.290 nan 0.000 0.556 159 E N 0.625 120.939 120.200 0.192 0.000 2.418 159 E HA -0.095 4.246 4.350 -0.014 0.000 0.197 159 E C 2.102 178.845 176.600 0.238 0.000 1.026 159 E CA 0.272 56.816 56.400 0.240 0.000 0.862 159 E CB 0.193 30.034 29.700 0.235 0.000 0.799 159 E HN 0.616 nan 8.360 nan 0.000 0.518 160 K N 1.154 121.660 120.400 0.176 0.000 2.063 160 K HA -0.129 4.182 4.320 -0.014 0.000 0.208 160 K C 0.189 176.903 176.600 0.190 0.000 1.048 160 K CA 1.001 57.382 56.287 0.156 0.000 0.928 160 K CB 0.159 32.731 32.500 0.119 0.000 0.713 160 K HN 0.011 nan 8.250 nan 0.000 0.442 161 D N 0.687 121.207 120.400 0.200 0.000 2.631 161 D HA -0.030 4.602 4.640 -0.014 0.000 0.227 161 D C 0.227 176.642 176.300 0.192 0.000 1.146 161 D CA -0.052 54.078 54.000 0.217 0.000 1.009 161 D CB 0.334 41.271 40.800 0.227 0.000 1.057 161 D HN 0.226 nan 8.370 nan 0.000 0.509 162 Y N 1.762 122.115 120.300 0.089 0.000 2.200 162 Y HA -0.231 4.311 4.550 -0.014 0.000 0.290 162 Y C 2.471 178.359 175.900 -0.019 0.000 1.137 162 Y CA 1.737 59.860 58.100 0.039 0.000 1.163 162 Y CB 0.276 38.760 38.460 0.041 0.000 0.988 162 Y HN 0.197 nan 8.280 nan 0.000 0.518 163 Q N 0.039 119.880 119.800 0.068 0.000 2.084 163 Q HA -0.319 4.012 4.340 -0.014 0.000 0.202 163 Q C 2.407 178.176 176.000 -0.384 0.000 0.978 163 Q CA 2.033 57.749 55.803 -0.144 0.000 0.844 163 Q CB -0.253 28.458 28.738 -0.044 0.000 0.898 163 Q HN 0.688 nan 8.270 nan 0.000 0.426 164 Q N -0.025 119.661 119.800 -0.189 0.000 2.077 164 Q HA -0.231 4.101 4.340 -0.014 0.000 0.206 164 Q C 2.162 177.952 176.000 -0.349 0.000 0.989 164 Q CA 1.694 57.378 55.803 -0.199 0.000 0.853 164 Q CB -0.239 28.571 28.738 0.120 0.000 0.907 164 Q HN 0.451 nan 8.270 nan 0.000 0.418 165 L N 0.164 121.197 121.223 -0.318 0.000 2.012 165 L HA -0.164 4.167 4.340 -0.014 0.000 0.210 165 L C 2.205 178.822 176.870 -0.422 0.000 1.073 165 L CA 1.609 56.221 54.840 -0.379 0.000 0.748 165 L CB -0.685 41.192 42.059 -0.303 0.000 0.891 165 L HN 0.151 nan 8.230 nan 0.000 0.431 166 V N -0.425 119.193 119.914 -0.494 0.000 2.343 166 V HA -0.292 3.820 4.120 -0.014 0.000 0.247 166 V C 2.582 178.470 176.094 -0.344 0.000 1.051 166 V CA 1.961 64.012 62.300 -0.415 0.000 1.036 166 V CB -0.539 31.041 31.823 -0.405 0.000 0.654 166 V HN 0.452 nan 8.190 nan 0.000 0.451 167 L N -0.715 120.269 121.223 -0.399 0.000 2.083 167 L HA -0.167 4.164 4.340 -0.014 0.000 0.209 167 L C 2.290 178.969 176.870 -0.318 0.000 1.083 167 L CA 1.587 56.203 54.840 -0.373 0.000 0.752 167 L CB -0.447 41.317 42.059 -0.491 0.000 0.899 167 L HN 0.275 nan 8.230 nan 0.000 0.433 168 I N -0.791 119.568 120.570 -0.352 0.000 2.394 168 I HA -0.239 3.923 4.170 -0.014 0.000 0.251 168 I C 2.646 178.622 176.117 -0.234 0.000 1.136 168 I CA 0.994 62.101 61.300 -0.320 0.000 1.425 168 I CB -0.295 37.394 38.000 -0.518 0.000 1.079 168 I HN 0.169 nan 8.210 nan 0.000 0.425 169 R N 0.537 120.897 120.500 -0.232 0.000 2.081 169 R HA -0.190 4.141 4.340 -0.014 0.000 0.235 169 R C 2.300 178.498 176.300 -0.170 0.000 1.131 169 R CA 1.381 57.378 56.100 -0.172 0.000 0.960 169 R CB -0.372 29.826 30.300 -0.170 0.000 0.856 169 R HN 0.500 nan 8.270 nan 0.000 0.436 170 Q N 0.509 120.186 119.800 -0.204 0.000 2.050 170 Q HA -0.176 4.155 4.340 -0.014 0.000 0.202 170 Q C 2.251 178.094 176.000 -0.262 0.000 0.980 170 Q CA 1.253 56.931 55.803 -0.209 0.000 0.840 170 Q CB -0.238 28.370 28.738 -0.217 0.000 0.898 170 Q HN 0.199 nan 8.270 nan 0.000 0.424 171 L N 0.412 121.459 121.223 -0.293 0.000 1.990 171 L HA -0.213 4.119 4.340 -0.014 0.000 0.213 171 L C 2.183 178.896 176.870 -0.261 0.000 1.072 171 L CA 1.597 56.211 54.840 -0.377 0.000 0.755 171 L CB -0.535 41.378 42.059 -0.244 0.000 0.889 171 L HN -0.003 nan 8.230 nan 0.000 0.432 172 V N -0.069 119.763 119.914 -0.137 0.000 2.343 172 V HA -0.292 3.820 4.120 -0.014 0.000 0.247 172 V C 2.756 178.822 176.094 -0.046 0.000 1.051 172 V CA 1.699 63.967 62.300 -0.053 0.000 1.036 172 V CB -1.240 30.559 31.823 -0.040 0.000 0.654 172 V HN 0.651 nan 8.190 nan 0.000 0.451 173 A N -0.082 122.687 122.820 -0.084 0.000 1.873 173 A HA -0.224 4.087 4.320 -0.014 0.000 0.215 173 A C 1.985 179.538 177.584 -0.051 0.000 1.186 173 A CA 1.975 53.975 52.037 -0.062 0.000 0.616 173 A CB -0.625 18.330 19.000 -0.076 0.000 0.823 173 A HN 0.532 nan 8.150 nan 0.000 0.442 174 D N -0.969 119.355 120.400 -0.126 0.000 2.178 174 D HA -0.054 4.578 4.640 -0.014 0.000 0.202 174 D C 0.833 177.188 176.300 0.093 0.000 0.974 174 D CA 0.948 54.881 54.000 -0.111 0.000 0.841 174 D CB -0.241 40.378 40.800 -0.301 0.000 0.953 174 D HN 0.425 nan 8.370 nan 0.000 0.478 175 F N 0.112 120.050 119.950 -0.021 0.000 2.664 175 F HA 0.171 4.692 4.527 -0.009 0.000 0.303 175 F C 0.186 175.976 175.800 -0.016 0.000 1.092 175 F CA -0.792 57.198 58.000 -0.016 0.000 1.305 175 F CB -1.127 37.865 39.000 -0.013 0.000 1.054 175 F HN -0.166 nan 8.300 nan 0.000 0.565 176 N N 0.228 119.014 118.700 0.144 0.000 2.754 176 N HA -0.219 4.512 4.740 -0.014 0.000 0.248 176 N C -0.680 174.868 175.510 0.063 0.000 1.093 176 N CA 0.193 53.287 53.050 0.075 0.000 0.699 176 N CB -1.790 36.732 38.487 0.058 0.000 1.016 176 N HN 0.202 nan 8.380 nan 0.000 0.552 177 L N -0.170 121.097 121.223 0.074 0.000 2.426 177 L HA 0.181 4.512 4.340 -0.014 0.000 0.271 177 L C 0.859 177.745 176.870 0.026 0.000 1.169 177 L CA -0.023 54.850 54.840 0.056 0.000 0.836 177 L CB 0.419 42.522 42.059 0.072 0.000 1.112 177 L HN 0.097 nan 8.230 nan 0.000 0.465 178 D N 3.040 123.450 120.400 0.017 0.000 2.767 178 D HA 0.318 4.949 4.640 -0.014 0.000 0.241 178 D C -0.999 175.302 176.300 0.000 0.000 1.187 178 D CA 0.116 54.119 54.000 0.004 0.000 0.999 178 D CB 0.479 41.278 40.800 -0.001 0.000 1.042 178 D HN 0.163 nan 8.370 nan 0.000 0.510 179 V N 0.912 120.826 119.914 -0.000 0.000 3.012 179 V HA 0.764 4.875 4.120 -0.014 0.000 0.307 179 V C -1.186 174.894 176.094 -0.023 0.000 1.166 179 V CA -0.812 61.484 62.300 -0.007 0.000 0.974 179 V CB 1.990 33.818 31.823 0.010 0.000 1.040 179 V HN 0.348 nan 8.190 nan 0.000 0.428 180 A N 5.310 128.101 122.820 -0.047 0.000 2.289 180 A HA 0.734 5.045 4.320 -0.014 0.000 0.298 180 A C -0.546 176.970 177.584 -0.114 0.000 1.208 180 A CA -0.360 51.633 52.037 -0.074 0.000 0.845 180 A CB 0.964 19.913 19.000 -0.086 0.000 1.125 180 A HN 1.078 nan 8.150 nan 0.000 0.517 181 V N 3.735 123.597 119.914 -0.086 0.000 2.432 181 V HA 0.323 4.434 4.120 -0.014 0.000 0.275 181 V C -0.112 175.904 176.094 -0.129 0.000 1.043 181 V CA -0.315 61.945 62.300 -0.067 0.000 0.925 181 V CB 1.222 33.041 31.823 -0.007 0.000 0.985 181 V HN 0.586 nan 8.190 nan 0.000 0.466 182 V N 4.309 124.077 119.914 -0.244 0.000 2.378 182 V HA 0.622 4.734 4.120 -0.014 0.000 0.288 182 V C 0.731 176.798 176.094 -0.045 0.000 1.016 182 V CA -0.429 61.723 62.300 -0.246 0.000 0.840 182 V CB 1.619 33.075 31.823 -0.611 0.000 0.994 182 V HN 0.942 nan 8.190 nan 0.000 0.431 183 G N 3.715 112.537 108.800 0.037 0.000 2.338 183 G HA2 0.543 4.494 3.960 -0.014 0.000 0.298 183 G HA3 0.543 4.494 3.960 -0.014 0.000 0.298 183 G C -0.742 174.240 174.900 0.136 0.000 1.140 183 G CA -0.281 44.886 45.100 0.112 0.000 0.860 183 G HN 0.539 nan 8.290 nan 0.000 0.470 184 V N 4.870 124.886 119.914 0.171 0.000 2.417 184 V HA 0.315 4.426 4.120 -0.014 0.000 0.291 184 V C -1.952 174.223 176.094 0.135 0.000 1.024 184 V CA -1.662 60.735 62.300 0.161 0.000 0.861 184 V CB 2.057 33.990 31.823 0.183 0.000 0.985 184 V HN 0.589 nan 8.190 nan 0.000 0.436 185 P HA 0.073 nan 4.420 nan 0.000 0.267 185 P C 0.078 177.431 177.300 0.089 0.000 1.200 185 P CA 0.113 63.271 63.100 0.096 0.000 0.772 185 P CB 0.168 31.913 31.700 0.076 0.000 0.855 186 T N 1.947 116.552 114.554 0.084 0.000 2.902 186 T HA 0.117 4.458 4.350 -0.014 0.000 0.301 186 T C 0.361 175.097 174.700 0.059 0.000 1.012 186 T CA -0.102 62.042 62.100 0.075 0.000 1.151 186 T CB -0.053 68.856 68.868 0.068 0.000 0.946 186 T HN 0.046 nan 8.240 nan 0.000 0.542 187 V N 5.655 125.603 119.914 0.058 0.000 2.546 187 V HA 0.402 4.513 4.120 -0.014 0.000 0.284 187 V C 0.593 176.705 176.094 0.030 0.000 1.050 187 V CA -0.379 61.950 62.300 0.048 0.000 0.981 187 V CB 0.930 32.790 31.823 0.062 0.000 0.990 187 V HN 0.737 nan 8.190 nan 0.000 0.474 188 R N 2.451 122.964 120.500 0.022 0.000 2.750 188 R HA 0.480 4.812 4.340 -0.014 0.000 0.281 188 R C -0.648 175.654 176.300 0.002 0.000 0.972 188 R CA -0.962 55.143 56.100 0.009 0.000 0.912 188 R CB 1.995 32.303 30.300 0.014 0.000 1.187 188 R HN 0.629 nan 8.270 nan 0.000 0.464 189 E N 0.731 120.925 120.200 -0.008 0.000 2.416 189 E HA 0.002 4.343 4.350 -0.014 0.000 0.254 189 E C 0.924 177.522 176.600 -0.002 0.000 1.241 189 E CA 0.217 56.612 56.400 -0.009 0.000 0.969 189 E CB 0.571 30.261 29.700 -0.017 0.000 0.999 189 E HN 0.765 nan 8.360 nan 0.000 0.481 190 A N 1.499 124.318 122.820 -0.002 0.000 1.978 190 A HA -0.214 4.097 4.320 -0.014 0.000 0.220 190 A C 1.284 178.868 177.584 -0.001 0.000 1.170 190 A CA 2.105 54.143 52.037 0.000 0.000 0.636 190 A CB -0.427 18.572 19.000 -0.001 0.000 0.810 190 A HN 0.577 nan 8.150 nan 0.000 0.448 191 D N -3.041 117.357 120.400 -0.003 0.000 2.339 191 D HA 0.321 4.953 4.640 -0.014 0.000 0.217 191 D C 1.130 177.429 176.300 -0.002 0.000 1.050 191 D CA 0.993 54.991 54.000 -0.003 0.000 0.856 191 D CB -0.232 40.565 40.800 -0.005 0.000 0.922 191 D HN 0.722 nan 8.370 nan 0.000 0.518 192 G N -0.035 108.766 108.800 0.001 0.000 2.238 192 G HA2 -0.235 3.716 3.960 -0.014 0.000 0.217 192 G HA3 -0.235 3.716 3.960 -0.014 0.000 0.217 192 G C -0.030 174.871 174.900 0.002 0.000 0.996 192 G CA -0.116 44.986 45.100 0.004 0.000 0.632 192 G HN 0.412 nan 8.290 nan 0.000 0.503 193 L N 2.586 123.807 121.223 -0.004 0.000 2.584 193 L HA 0.620 4.951 4.340 -0.014 0.000 0.272 193 L C 1.116 177.980 176.870 -0.011 0.000 1.195 193 L CA 0.351 55.186 54.840 -0.008 0.000 0.920 193 L CB 0.117 42.169 42.059 -0.013 0.000 1.173 193 L HN 1.035 nan 8.230 nan 0.000 0.489 194 A N 7.004 129.821 122.820 -0.005 0.000 2.546 194 A HA 0.159 4.471 4.320 -0.014 0.000 0.243 194 A C 0.541 178.106 177.584 -0.033 0.000 1.063 194 A CA -0.183 51.853 52.037 -0.002 0.000 0.757 194 A CB -0.309 18.700 19.000 0.015 0.000 0.991 194 A HN 0.835 nan 8.150 nan 0.000 0.503 195 M N 2.388 121.954 119.600 -0.056 0.000 2.248 195 M HA 0.251 4.723 4.480 -0.014 0.000 0.345 195 M C 0.540 176.699 176.300 -0.235 0.000 1.243 195 M CA 0.892 56.086 55.300 -0.177 0.000 1.090 195 M CB 0.477 32.956 32.600 -0.201 0.000 1.683 195 M HN 0.807 nan 8.290 nan 0.000 0.450 196 S N 0.473 115.977 115.700 -0.327 0.000 2.542 196 S HA 0.247 4.709 4.470 -0.014 0.000 0.276 196 S C 0.645 175.194 174.600 -0.085 0.000 1.148 196 S CA -0.328 57.793 58.200 -0.132 0.000 0.886 196 S CB 1.249 64.449 63.200 -0.000 0.000 1.109 196 S HN 0.813 nan 8.310 nan 0.000 0.458 197 S N 3.579 119.356 115.700 0.129 0.000 2.419 197 S HA -0.114 4.347 4.470 -0.014 0.000 0.235 197 S C 1.493 176.224 174.600 0.217 0.000 1.019 197 S CA 0.775 59.096 58.200 0.200 0.000 0.982 197 S CB -0.449 62.918 63.200 0.277 0.000 0.789 197 S HN 0.759 nan 8.310 nan 0.000 0.490 198 R N 1.321 121.942 120.500 0.202 0.000 2.235 198 R HA 0.147 4.478 4.340 -0.014 0.000 0.213 198 R C 1.506 177.964 176.300 0.263 0.000 1.059 198 R CA 0.795 57.068 56.100 0.288 0.000 0.997 198 R CB -0.429 29.938 30.300 0.112 0.000 0.884 198 R HN 0.418 nan 8.270 nan 0.000 0.462 199 N N 1.659 120.423 118.700 0.107 0.000 2.223 199 N HA -0.178 4.553 4.740 -0.014 0.000 0.185 199 N C 1.668 177.197 175.510 0.031 0.000 1.016 199 N CA 1.226 54.305 53.050 0.048 0.000 0.863 199 N CB -0.246 38.234 38.487 -0.012 0.000 0.983 199 N HN 0.413 nan 8.380 nan 0.000 0.429 200 R N -0.346 120.140 120.500 -0.023 0.000 2.285 200 R HA -0.054 4.277 4.340 -0.014 0.000 0.213 200 R C 0.931 177.119 176.300 -0.186 0.000 1.068 200 R CA 0.857 56.875 56.100 -0.136 0.000 1.004 200 R CB -0.637 29.526 30.300 -0.227 0.000 0.873 200 R HN 0.282 nan 8.270 nan 0.000 0.467 201 Y N 1.505 121.801 120.300 -0.006 0.000 2.561 201 Y HA 0.169 4.710 4.550 -0.015 0.000 0.291 201 Y C 0.871 176.765 175.900 -0.009 0.000 1.141 201 Y CA -0.058 58.038 58.100 -0.006 0.000 1.303 201 Y CB 0.152 38.608 38.460 -0.006 0.000 1.015 201 Y HN -0.083 nan 8.280 nan 0.000 0.547 202 L N 2.133 123.423 121.223 0.111 0.000 2.367 202 L HA 0.099 4.431 4.340 -0.014 0.000 0.275 202 L C 0.223 177.112 176.870 0.031 0.000 1.129 202 L CA -0.681 54.196 54.840 0.062 0.000 0.839 202 L CB 0.200 42.282 42.059 0.039 0.000 1.133 202 L HN 0.210 nan 8.230 nan 0.000 0.453 203 D N 3.629 124.045 120.400 0.027 0.000 2.384 203 D HA 0.131 4.762 4.640 -0.014 0.000 0.244 203 D C -2.004 174.299 176.300 0.005 0.000 1.251 203 D CA -1.866 52.142 54.000 0.013 0.000 0.961 203 D CB 0.276 41.084 40.800 0.013 0.000 1.116 203 D HN 0.141 nan 8.370 nan 0.000 0.484 204 P HA -0.100 nan 4.420 nan 0.000 0.216 204 P C 1.215 178.514 177.300 -0.001 0.000 1.150 204 P CA 2.437 65.535 63.100 -0.002 0.000 0.837 204 P CB -0.099 31.599 31.700 -0.004 0.000 0.786 205 A N -0.365 122.455 122.820 -0.000 0.000 1.902 205 A HA -0.260 4.051 4.320 -0.014 0.000 0.217 205 A C 2.236 179.820 177.584 -0.001 0.000 1.181 205 A CA 1.657 53.694 52.037 -0.001 0.000 0.623 205 A CB -1.301 17.699 19.000 -0.001 0.000 0.818 205 A HN 0.198 nan 8.150 nan 0.000 0.443 206 Q N -1.297 118.505 119.800 0.002 0.000 2.079 206 Q HA -0.168 4.163 4.340 -0.014 0.000 0.200 206 Q C 2.327 178.328 176.000 0.002 0.000 0.974 206 Q CA 1.514 57.319 55.803 0.003 0.000 0.840 206 Q CB -0.163 28.581 28.738 0.010 0.000 0.898 206 Q HN 0.557 nan 8.270 nan 0.000 0.430 207 R N 1.076 121.578 120.500 0.003 0.000 2.096 207 R HA -0.091 4.241 4.340 -0.014 0.000 0.235 207 R C 1.890 178.188 176.300 -0.004 0.000 1.127 207 R CA 1.607 57.707 56.100 -0.000 0.000 0.968 207 R CB -0.631 29.668 30.300 -0.002 0.000 0.861 207 R HN 0.241 nan 8.270 nan 0.000 0.440 208 A N 0.153 122.970 122.820 -0.004 0.000 1.898 208 A HA 0.040 4.351 4.320 -0.014 0.000 0.216 208 A C 2.349 179.930 177.584 -0.006 0.000 1.181 208 A CA 1.572 53.606 52.037 -0.005 0.000 0.620 208 A CB -0.986 18.012 19.000 -0.005 0.000 0.819 208 A HN 0.467 nan 8.150 nan 0.000 0.442 209 A N -0.239 122.578 122.820 -0.006 0.000 2.015 209 A HA 0.250 4.562 4.320 -0.014 0.000 0.219 209 A C 2.373 179.952 177.584 -0.009 0.000 1.163 209 A CA 1.649 53.681 52.037 -0.007 0.000 0.646 209 A CB -0.814 18.182 19.000 -0.008 0.000 0.806 209 A HN 1.036 nan 8.150 nan 0.000 0.448 210 A N -0.367 122.448 122.820 -0.008 0.000 2.070 210 A HA 0.018 4.329 4.320 -0.014 0.000 0.220 210 A C 1.997 179.575 177.584 -0.010 0.000 1.159 210 A CA 1.517 53.548 52.037 -0.010 0.000 0.656 210 A CB -0.765 18.231 19.000 -0.007 0.000 0.800 210 A HN 0.396 nan 8.150 nan 0.000 0.453 211 V N -0.269 119.640 119.914 -0.008 0.000 2.828 211 V HA -0.260 3.851 4.120 -0.014 0.000 0.260 211 V C 2.865 178.955 176.094 -0.007 0.000 1.101 211 V CA 1.550 63.846 62.300 -0.007 0.000 1.123 211 V CB -1.180 30.639 31.823 -0.007 0.000 0.704 211 V HN 0.622 nan 8.190 nan 0.000 0.493 212 A N -0.160 122.655 122.820 -0.009 0.000 1.969 212 A HA -0.123 4.189 4.320 -0.014 0.000 0.218 212 A C 2.090 179.667 177.584 -0.010 0.000 1.169 212 A CA 1.490 53.522 52.037 -0.009 0.000 0.635 212 A CB -0.365 18.628 19.000 -0.012 0.000 0.810 212 A HN 0.451 nan 8.150 nan 0.000 0.445 213 L N 0.590 121.804 121.223 -0.014 0.000 1.976 213 L HA -0.188 4.144 4.340 -0.014 0.000 0.209 213 L C 3.067 179.933 176.870 -0.007 0.000 1.071 213 L CA 2.454 57.284 54.840 -0.017 0.000 0.746 213 L CB -0.755 41.290 42.059 -0.023 0.000 0.890 213 L HN 0.552 nan 8.230 nan 0.000 0.432 214 S N -0.860 114.839 115.700 -0.002 0.000 2.383 214 S HA -0.106 4.355 4.470 -0.014 0.000 0.227 214 S C 2.127 176.733 174.600 0.010 0.000 1.026 214 S CA 0.711 58.914 58.200 0.005 0.000 0.981 214 S CB -0.760 62.443 63.200 0.006 0.000 0.818 214 S HN 0.315 nan 8.310 nan 0.000 0.472 215 A N 2.096 124.920 122.820 0.005 0.000 1.930 215 A HA 0.330 4.642 4.320 -0.014 0.000 0.217 215 A C 2.511 180.103 177.584 0.012 0.000 1.175 215 A CA 1.634 53.675 52.037 0.007 0.000 0.627 215 A CB -1.397 17.604 19.000 0.000 0.000 0.815 215 A HN 0.824 nan 8.150 nan 0.000 0.443 216 A N -0.261 122.564 122.820 0.007 0.000 1.898 216 A HA 0.004 4.315 4.320 -0.014 0.000 0.216 216 A C 2.164 179.757 177.584 0.016 0.000 1.181 216 A CA 1.429 53.472 52.037 0.009 0.000 0.620 216 A CB -0.540 18.461 19.000 0.001 0.000 0.819 216 A HN 0.463 nan 8.150 nan 0.000 0.442 217 L N -1.327 119.904 121.223 0.014 0.000 2.056 217 L HA -0.120 4.211 4.340 -0.014 0.000 0.207 217 L C 2.871 179.760 176.870 0.032 0.000 1.078 217 L CA 1.770 56.618 54.840 0.013 0.000 0.749 217 L CB -0.679 41.382 42.059 0.004 0.000 0.901 217 L HN 0.472 nan 8.230 nan 0.000 0.433 218 T N -0.616 113.970 114.554 0.053 0.000 2.904 218 T HA -0.078 4.263 4.350 -0.014 0.000 0.267 218 T C 1.876 176.686 174.700 0.183 0.000 1.059 218 T CA 1.176 63.346 62.100 0.117 0.000 1.137 218 T CB 0.041 68.975 68.868 0.110 0.000 0.879 218 T HN 0.383 nan 8.240 nan 0.000 0.467 219 A N 1.154 124.033 122.820 0.098 0.000 1.877 219 A HA 0.193 4.504 4.320 -0.014 0.000 0.216 219 A C 2.731 180.370 177.584 0.092 0.000 1.186 219 A CA 2.051 54.141 52.037 0.089 0.000 0.620 219 A CB -1.348 17.676 19.000 0.040 0.000 0.822 219 A HN 0.650 nan 8.150 nan 0.000 0.443 220 A N -0.171 122.681 122.820 0.054 0.000 1.902 220 A HA 0.139 4.450 4.320 -0.014 0.000 0.217 220 A C 2.496 180.085 177.584 0.008 0.000 1.181 220 A CA 2.141 54.194 52.037 0.027 0.000 0.623 220 A CB -1.021 17.985 19.000 0.010 0.000 0.818 220 A HN 1.120 nan 8.150 nan 0.000 0.443 221 A N -1.008 121.808 122.820 -0.007 0.000 1.972 221 A HA -0.153 4.158 4.320 -0.014 0.000 0.219 221 A C 1.920 179.369 177.584 -0.225 0.000 1.169 221 A CA 1.956 53.922 52.037 -0.119 0.000 0.635 221 A CB -0.739 18.166 19.000 -0.158 0.000 0.810 221 A HN 0.701 nan 8.150 nan 0.000 0.446 222 H N -1.085 117.982 119.070 -0.006 0.000 2.465 222 H HA 0.314 4.861 4.556 -0.014 0.000 0.289 222 H C 2.331 177.657 175.328 -0.004 0.000 1.022 222 H CA 0.914 56.959 56.048 -0.004 0.000 1.340 222 H CB -0.055 29.705 29.762 -0.003 0.000 1.437 222 H HN 0.487 nan 8.280 nan 0.000 0.539 223 A N 0.995 123.870 122.820 0.092 0.000 2.070 223 A HA -0.071 4.240 4.320 -0.014 0.000 0.220 223 A C 2.377 179.972 177.584 0.018 0.000 1.159 223 A CA 1.212 53.278 52.037 0.048 0.000 0.656 223 A CB -0.856 18.166 19.000 0.036 0.000 0.800 223 A HN 0.458 nan 8.150 nan 0.000 0.453 224 A N 0.007 122.825 122.820 -0.004 0.000 2.125 224 A HA -0.058 4.253 4.320 -0.014 0.000 0.219 224 A C 2.272 179.847 177.584 -0.014 0.000 1.156 224 A CA 2.072 54.099 52.037 -0.018 0.000 0.671 224 A CB -1.301 17.674 19.000 -0.040 0.000 0.794 224 A HN 0.784 nan 8.150 nan 0.000 0.459 225 T N -2.526 112.023 114.554 -0.008 0.000 2.849 225 T HA 0.048 4.389 4.350 -0.014 0.000 0.270 225 T C 1.534 176.234 174.700 0.001 0.000 1.066 225 T CA 1.374 63.472 62.100 -0.003 0.000 1.130 225 T CB -0.358 68.514 68.868 0.007 0.000 0.864 225 T HN 0.592 nan 8.240 nan 0.000 0.481 226 A N 0.818 123.641 122.820 0.005 0.000 2.275 226 A HA 0.655 4.966 4.320 -0.014 0.000 0.212 226 A C 1.280 178.866 177.584 0.002 0.000 1.201 226 A CA 0.286 52.326 52.037 0.005 0.000 0.843 226 A CB -0.756 18.249 19.000 0.008 0.000 0.873 226 A HN 1.369 nan 8.150 nan 0.000 0.492 227 G N -2.686 106.113 108.800 -0.002 0.000 2.541 227 G HA2 0.308 4.259 3.960 -0.014 0.000 0.686 227 G HA3 0.308 4.259 3.960 -0.014 0.000 0.686 227 G C 0.713 175.610 174.900 -0.004 0.000 1.286 227 G CA -0.232 44.866 45.100 -0.003 0.000 0.894 227 G HN 1.167 nan 8.290 nan 0.000 0.575 228 A N -0.878 121.939 122.820 -0.005 0.000 1.898 228 A HA 0.057 4.369 4.320 -0.014 0.000 0.216 228 A C 2.281 179.864 177.584 -0.001 0.000 1.181 228 A CA 2.674 54.709 52.037 -0.005 0.000 0.620 228 A CB -0.464 18.533 19.000 -0.005 0.000 0.819 228 A HN 1.181 nan 8.150 nan 0.000 0.442 229 Q N -0.119 119.681 119.800 0.001 0.000 2.084 229 Q HA -0.019 4.312 4.340 -0.014 0.000 0.202 229 Q C 2.082 178.085 176.000 0.004 0.000 0.978 229 Q CA 2.050 57.855 55.803 0.003 0.000 0.844 229 Q CB -0.609 28.130 28.738 0.003 0.000 0.898 229 Q HN 0.559 nan 8.270 nan 0.000 0.426 230 A N 0.227 123.050 122.820 0.004 0.000 1.908 230 A HA -0.107 4.205 4.320 -0.014 0.000 0.218 230 A C 2.272 179.861 177.584 0.008 0.000 1.181 230 A CA 1.952 53.993 52.037 0.007 0.000 0.627 230 A CB -1.198 17.806 19.000 0.007 0.000 0.818 230 A HN 0.504 nan 8.150 nan 0.000 0.445 231 A N -0.322 122.502 122.820 0.005 0.000 1.858 231 A HA -0.077 4.234 4.320 -0.014 0.000 0.216 231 A C 2.204 179.792 177.584 0.007 0.000 1.190 231 A CA 1.594 53.634 52.037 0.005 0.000 0.617 231 A CB -0.669 18.328 19.000 -0.005 0.000 0.827 231 A HN 0.468 nan 8.150 nan 0.000 0.443 232 L N -0.557 120.670 121.223 0.006 0.000 2.046 232 L HA -0.193 4.139 4.340 -0.014 0.000 0.208 232 L C 2.084 178.960 176.870 0.010 0.000 1.077 232 L CA 1.490 56.336 54.840 0.010 0.000 0.747 232 L CB -0.551 41.515 42.059 0.010 0.000 0.896 232 L HN 0.320 nan 8.230 nan 0.000 0.432 233 D N -0.099 120.307 120.400 0.009 0.000 2.144 233 D HA -0.131 4.501 4.640 -0.014 0.000 0.200 233 D C 2.216 178.521 176.300 0.009 0.000 0.978 233 D CA 1.361 55.366 54.000 0.009 0.000 0.833 233 D CB -0.071 40.734 40.800 0.007 0.000 0.961 233 D HN 0.310 nan 8.370 nan 0.000 0.470 234 A N 1.078 123.905 122.820 0.011 0.000 1.877 234 A HA -0.043 4.268 4.320 -0.014 0.000 0.216 234 A C 2.314 179.905 177.584 0.012 0.000 1.186 234 A CA 2.220 54.265 52.037 0.013 0.000 0.620 234 A CB -0.776 18.235 19.000 0.019 0.000 0.822 234 A HN 0.231 nan 8.150 nan 0.000 0.443 235 A N -0.301 122.527 122.820 0.012 0.000 1.877 235 A HA -0.160 4.151 4.320 -0.014 0.000 0.216 235 A C 2.185 179.773 177.584 0.006 0.000 1.186 235 A CA 2.173 54.216 52.037 0.010 0.000 0.620 235 A CB -0.470 18.536 19.000 0.010 0.000 0.822 235 A HN 0.440 nan 8.150 nan 0.000 0.443 236 R N 0.266 120.771 120.500 0.007 0.000 2.091 236 R HA -0.068 4.263 4.340 -0.014 0.000 0.238 236 R C 2.117 178.418 176.300 0.003 0.000 1.136 236 R CA 1.972 58.075 56.100 0.005 0.000 0.959 236 R CB -0.945 29.360 30.300 0.008 0.000 0.856 236 R HN 0.416 nan 8.270 nan 0.000 0.437 237 A N -0.475 122.347 122.820 0.004 0.000 1.933 237 A HA -0.086 4.225 4.320 -0.014 0.000 0.218 237 A C 2.316 179.900 177.584 0.000 0.000 1.175 237 A CA 1.725 53.764 52.037 0.002 0.000 0.628 237 A CB -0.621 18.381 19.000 0.003 0.000 0.814 237 A HN 0.182 nan 8.150 nan 0.000 0.444 238 V N 0.094 120.008 119.914 0.001 0.000 2.307 238 V HA -0.241 3.870 4.120 -0.014 0.000 0.245 238 V C 2.544 178.636 176.094 -0.004 0.000 1.045 238 V CA 1.895 64.195 62.300 -0.001 0.000 1.024 238 V CB -0.814 31.010 31.823 0.001 0.000 0.651 238 V HN 0.566 nan 8.190 nan 0.000 0.449 239 L N -0.181 121.039 121.223 -0.006 0.000 2.083 239 L HA -0.186 4.146 4.340 -0.014 0.000 0.209 239 L C 2.205 179.070 176.870 -0.009 0.000 1.083 239 L CA 1.439 56.273 54.840 -0.010 0.000 0.752 239 L CB -0.703 41.348 42.059 -0.014 0.000 0.899 239 L HN 0.314 nan 8.230 nan 0.000 0.433 240 D N 0.074 120.471 120.400 -0.006 0.000 2.350 240 D HA -0.073 4.559 4.640 -0.014 0.000 0.216 240 D C 1.939 178.236 176.300 -0.005 0.000 0.968 240 D CA 1.076 55.073 54.000 -0.005 0.000 0.894 240 D CB 0.196 40.995 40.800 -0.002 0.000 0.909 240 D HN 0.308 nan 8.370 nan 0.000 0.520 241 A N -0.157 122.660 122.820 -0.005 0.000 2.251 241 A HA 0.454 4.765 4.320 -0.014 0.000 0.209 241 A C 1.051 178.631 177.584 -0.006 0.000 1.187 241 A CA 0.242 52.276 52.037 -0.005 0.000 0.823 241 A CB 0.178 19.175 19.000 -0.004 0.000 0.846 241 A HN 0.134 nan 8.150 nan 0.000 0.486 242 A N 1.400 124.216 122.820 -0.007 0.000 2.317 242 A HA 0.670 4.982 4.320 -0.014 0.000 0.327 242 A C -2.647 174.932 177.584 -0.009 0.000 1.178 242 A CA -1.637 50.395 52.037 -0.008 0.000 0.817 242 A CB 0.549 19.542 19.000 -0.011 0.000 1.189 242 A HN 0.213 nan 8.150 nan 0.000 0.489 243 P HA 0.434 nan 4.420 nan 0.000 0.286 243 P C 0.607 177.902 177.300 -0.009 0.000 1.261 243 P CA 0.725 63.821 63.100 -0.007 0.000 0.821 243 P CB 1.311 33.007 31.700 -0.006 0.000 1.013 244 G N 1.015 109.809 108.800 -0.009 0.000 2.198 244 G HA2 -0.173 3.778 3.960 -0.014 0.000 0.260 244 G HA3 -0.173 3.778 3.960 -0.014 0.000 0.260 244 G C -0.197 174.694 174.900 -0.014 0.000 1.025 244 G CA 0.001 45.094 45.100 -0.010 0.000 0.769 244 G HN 0.518 nan 8.290 nan 0.000 0.507 245 V N 0.543 120.447 119.914 -0.017 0.000 2.304 245 V HA 0.702 4.814 4.120 -0.014 0.000 0.278 245 V C 0.619 176.696 176.094 -0.028 0.000 1.018 245 V CA -0.346 61.940 62.300 -0.024 0.000 0.814 245 V CB 1.300 33.108 31.823 -0.024 0.000 1.021 245 V HN 1.034 nan 8.190 nan 0.000 0.440 246 A N 5.443 128.244 122.820 -0.032 0.000 2.316 246 A HA 0.625 4.936 4.320 -0.014 0.000 0.311 246 A C -0.099 177.457 177.584 -0.048 0.000 1.339 246 A CA -0.304 51.714 52.037 -0.032 0.000 0.960 246 A CB 0.331 19.315 19.000 -0.028 0.000 1.152 246 A HN 0.604 nan 8.150 nan 0.000 0.547 247 V N 3.749 123.635 119.914 -0.046 0.000 2.470 247 V HA 0.048 4.159 4.120 -0.014 0.000 0.276 247 V C 0.635 176.691 176.094 -0.065 0.000 1.040 247 V CA 0.132 62.390 62.300 -0.070 0.000 1.008 247 V CB 0.872 32.664 31.823 -0.050 0.000 0.990 247 V HN 0.930 nan 8.190 nan 0.000 0.477 248 D N 2.858 123.184 120.400 -0.123 0.000 2.162 248 D HA 0.081 4.712 4.640 -0.014 0.000 0.205 248 D C 0.015 176.340 176.300 0.042 0.000 0.964 248 D CA 1.479 55.442 54.000 -0.061 0.000 0.847 248 D CB 0.320 41.067 40.800 -0.089 0.000 0.988 248 D HN 0.720 nan 8.370 nan 0.000 0.480 249 Y N -1.626 118.680 120.300 0.009 0.000 2.624 249 Y HA 0.584 5.125 4.550 -0.015 0.000 0.334 249 Y C -1.773 174.133 175.900 0.010 0.000 1.155 249 Y CA -1.665 56.441 58.100 0.011 0.000 1.046 249 Y CB 1.045 39.516 38.460 0.018 0.000 1.316 249 Y HN -0.235 nan 8.280 nan 0.000 0.457 250 L N 2.347 123.705 121.223 0.226 0.000 2.504 250 L HA 0.618 4.949 4.340 -0.014 0.000 0.265 250 L C -1.652 175.310 176.870 0.153 0.000 0.975 250 L CA -0.254 54.679 54.840 0.155 0.000 0.864 250 L CB 1.689 43.783 42.059 0.060 0.000 1.212 250 L HN 0.834 nan 8.230 nan 0.000 0.416 251 E N 4.385 124.686 120.200 0.168 0.000 2.275 251 E HA 0.412 4.753 4.350 -0.014 0.000 0.270 251 E C -1.657 174.970 176.600 0.044 0.000 0.882 251 E CA -1.026 55.423 56.400 0.082 0.000 0.758 251 E CB 3.033 32.755 29.700 0.037 0.000 1.195 251 E HN 0.446 nan 8.360 nan 0.000 0.419 252 L N 3.627 124.861 121.223 0.018 0.000 2.264 252 L HA 0.418 4.750 4.340 -0.014 0.000 0.289 252 L C -0.765 176.101 176.870 -0.007 0.000 1.044 252 L CA -0.010 54.830 54.840 -0.000 0.000 0.807 252 L CB 0.311 42.368 42.059 -0.003 0.000 1.192 252 L HN 0.439 nan 8.230 nan 0.000 0.425 253 R N 2.119 122.611 120.500 -0.012 0.000 2.888 253 R HA 0.420 4.751 4.340 -0.014 0.000 0.264 253 R C -1.042 175.255 176.300 -0.005 0.000 1.045 253 R CA -0.866 55.229 56.100 -0.008 0.000 0.962 253 R CB 1.183 31.482 30.300 -0.002 0.000 1.210 253 R HN 0.780 nan 8.270 nan 0.000 0.479 254 D N -0.155 120.246 120.400 0.003 0.000 2.384 254 D HA -0.007 4.624 4.640 -0.014 0.000 0.244 254 D C 1.514 177.837 176.300 0.039 0.000 1.251 254 D CA -0.336 53.669 54.000 0.009 0.000 0.961 254 D CB 0.433 41.235 40.800 0.004 0.000 1.116 254 D HN 0.589 nan 8.370 nan 0.000 0.484 255 I N -3.362 117.239 120.570 0.051 0.000 2.567 255 I HA 0.081 4.242 4.170 -0.014 0.000 0.257 255 I C 1.548 177.764 176.117 0.164 0.000 1.184 255 I CA 1.227 62.601 61.300 0.124 0.000 1.451 255 I CB -0.569 37.493 38.000 0.104 0.000 1.089 255 I HN 0.379 nan 8.210 nan 0.000 0.441 256 G N 0.807 109.646 108.800 0.065 0.000 3.189 256 G HA2 0.365 4.316 3.960 -0.014 0.000 0.225 256 G HA3 0.365 4.316 3.960 -0.014 0.000 0.225 256 G C 0.984 175.884 174.900 -0.000 0.000 1.159 256 G CA -0.197 44.909 45.100 0.010 0.000 0.763 256 G HN 0.480 nan 8.290 nan 0.000 0.549 257 L N -1.602 119.647 121.223 0.045 0.000 4.759 257 L HA -0.172 4.159 4.340 -0.014 0.000 0.419 257 L C 1.610 178.470 176.870 -0.016 0.000 1.093 257 L CA -0.036 54.817 54.840 0.022 0.000 1.037 257 L CB -1.893 40.170 42.059 0.008 0.000 2.095 257 L HN 0.359 nan 8.230 nan 0.000 0.739 258 G N 0.012 108.802 108.800 -0.015 0.000 2.553 258 G HA2 0.460 4.411 3.960 -0.014 0.000 0.278 258 G HA3 0.460 4.411 3.960 -0.014 0.000 0.278 258 G C -2.398 172.493 174.900 -0.015 0.000 1.349 258 G CA -0.685 44.403 45.100 -0.021 0.000 1.037 258 G HN 0.007 nan 8.290 nan 0.000 0.508 259 P HA 0.123 nan 4.420 nan 0.000 0.268 259 P C -0.014 177.280 177.300 -0.009 0.000 1.204 259 P CA -0.308 62.784 63.100 -0.013 0.000 0.768 259 P CB 0.545 32.237 31.700 -0.012 0.000 0.842 260 M N 6.433 126.028 119.600 -0.009 0.000 2.269 260 M HA 0.150 4.621 4.480 -0.014 0.000 0.350 260 M C -2.051 174.244 176.300 -0.008 0.000 1.429 260 M CA -1.590 53.705 55.300 -0.008 0.000 1.063 260 M CB -0.607 31.988 32.600 -0.009 0.000 1.841 260 M HN 0.222 nan 8.290 nan 0.000 0.455 261 P HA 0.080 nan 4.420 nan 0.000 0.274 261 P C 0.532 177.828 177.300 -0.007 0.000 1.256 261 P CA -0.258 62.837 63.100 -0.007 0.000 0.795 261 P CB 0.619 32.315 31.700 -0.007 0.000 1.038 262 L N -0.532 120.688 121.223 -0.006 0.000 2.042 262 L HA -0.118 4.213 4.340 -0.014 0.000 0.210 262 L C 1.360 178.226 176.870 -0.006 0.000 1.076 262 L CA 1.452 56.288 54.840 -0.006 0.000 0.749 262 L CB -0.631 41.425 42.059 -0.005 0.000 0.893 262 L HN 0.577 nan 8.230 nan 0.000 0.432 263 N N -1.313 117.383 118.700 -0.007 0.000 2.509 263 N HA 0.588 5.319 4.740 -0.014 0.000 0.280 263 N C -0.149 175.356 175.510 -0.009 0.000 1.306 263 N CA 0.095 53.140 53.050 -0.008 0.000 0.782 263 N CB 2.677 41.160 38.487 -0.007 0.000 1.493 263 N HN 0.050 nan 8.380 nan 0.000 0.498 264 G N 0.084 108.878 108.800 -0.011 0.000 2.384 264 G HA2 -0.121 3.830 3.960 -0.014 0.000 0.204 264 G HA3 -0.121 3.830 3.960 -0.014 0.000 0.204 264 G C -1.373 173.518 174.900 -0.014 0.000 1.237 264 G CA -0.673 44.420 45.100 -0.011 0.000 1.060 264 G HN 0.632 nan 8.290 nan 0.000 0.514 265 S N 0.156 115.849 115.700 -0.012 0.000 2.537 265 S HA 0.753 5.214 4.470 -0.014 0.000 0.275 265 S C 0.684 175.275 174.600 -0.015 0.000 1.272 265 S CA 0.448 58.639 58.200 -0.015 0.000 1.050 265 S CB 1.246 64.442 63.200 -0.007 0.000 0.961 265 S HN 1.754 nan 8.310 nan 0.000 0.496 266 G N 1.139 109.921 108.800 -0.028 0.000 2.921 266 G HA2 0.727 4.678 3.960 -0.014 0.000 0.291 266 G HA3 0.727 4.678 3.960 -0.014 0.000 0.291 266 G C -1.581 173.275 174.900 -0.072 0.000 1.370 266 G CA -0.802 44.277 45.100 -0.034 0.000 0.847 266 G HN 0.513 nan 8.290 nan 0.000 0.532 267 R N -1.054 119.391 120.500 -0.092 0.000 2.574 267 R HA 0.628 4.960 4.340 -0.014 0.000 0.288 267 R C -1.740 174.489 176.300 -0.118 0.000 1.004 267 R CA -0.647 55.342 56.100 -0.186 0.000 0.895 267 R CB 1.681 31.755 30.300 -0.377 0.000 1.191 267 R HN 0.506 nan 8.270 nan 0.000 0.444 268 L N 5.172 126.331 121.223 -0.106 0.000 2.296 268 L HA 0.614 4.945 4.340 -0.014 0.000 0.286 268 L C -1.710 175.145 176.870 -0.024 0.000 1.023 268 L CA -0.343 54.472 54.840 -0.042 0.000 0.812 268 L CB 1.210 43.252 42.059 -0.028 0.000 1.223 268 L HN 0.607 nan 8.230 nan 0.000 0.421 269 L N 5.848 127.102 121.223 0.052 0.000 2.362 269 L HA 0.785 5.116 4.340 -0.014 0.000 0.271 269 L C -0.567 176.428 176.870 0.209 0.000 1.002 269 L CA -0.595 54.330 54.840 0.142 0.000 0.818 269 L CB 1.942 44.139 42.059 0.230 0.000 1.298 269 L HN 0.409 nan 8.230 nan 0.000 0.420 270 V N 1.532 121.507 119.914 0.102 0.000 2.876 270 V HA 0.980 5.092 4.120 -0.014 0.000 0.312 270 V C -1.233 174.669 176.094 -0.319 0.000 1.085 270 V CA -0.232 62.014 62.300 -0.090 0.000 0.945 270 V CB 2.046 33.832 31.823 -0.063 0.000 1.017 270 V HN 0.924 nan 8.190 nan 0.000 0.428 271 A N 4.367 126.769 122.820 -0.697 0.000 2.486 271 A HA 1.056 5.367 4.320 -0.014 0.000 0.300 271 A C -0.657 176.700 177.584 -0.378 0.000 1.048 271 A CA -0.019 51.678 52.037 -0.566 0.000 0.696 271 A CB 1.908 20.414 19.000 -0.823 0.000 1.278 271 A HN 2.199 nan 8.150 nan 0.000 0.405 272 A N 1.526 124.220 122.820 -0.210 0.000 2.587 272 A HA 0.842 5.153 4.320 -0.014 0.000 0.293 272 A C -0.806 176.723 177.584 -0.093 0.000 1.087 272 A CA -0.711 51.244 52.037 -0.136 0.000 0.692 272 A CB 1.309 20.248 19.000 -0.102 0.000 1.291 272 A HN 0.794 nan 8.150 nan 0.000 0.407 273 R N 0.208 120.666 120.500 -0.070 0.000 2.387 273 R HA 0.599 4.931 4.340 -0.014 0.000 0.314 273 R C -1.683 174.593 176.300 -0.039 0.000 0.958 273 R CA -0.569 55.500 56.100 -0.053 0.000 0.846 273 R CB 1.386 31.658 30.300 -0.047 0.000 1.147 273 R HN 0.446 nan 8.270 nan 0.000 0.447 274 L N 3.121 124.326 121.223 -0.031 0.000 2.324 274 L HA 0.377 4.708 4.340 -0.014 0.000 0.274 274 L C 0.983 177.844 176.870 -0.014 0.000 1.012 274 L CA 0.301 55.130 54.840 -0.019 0.000 0.859 274 L CB 1.419 43.471 42.059 -0.012 0.000 1.224 274 L HN 0.961 nan 8.230 nan 0.000 0.429 275 G N 2.581 111.372 108.800 -0.014 0.000 2.596 275 G HA2 -0.411 3.540 3.960 -0.014 0.000 0.304 275 G HA3 -0.411 3.540 3.960 -0.014 0.000 0.304 275 G C 0.801 175.688 174.900 -0.023 0.000 1.189 275 G CA 0.692 45.785 45.100 -0.012 0.000 0.986 275 G HN 0.699 nan 8.290 nan 0.000 0.548 276 T N -1.945 112.593 114.554 -0.027 0.000 3.069 276 T HA 0.478 4.819 4.350 -0.014 0.000 0.252 276 T C 0.756 175.413 174.700 -0.071 0.000 1.053 276 T CA 1.348 63.418 62.100 -0.049 0.000 0.964 276 T CB 0.228 69.064 68.868 -0.054 0.000 1.005 276 T HN 0.751 nan 8.240 nan 0.000 0.532 277 T N 2.631 117.153 114.554 -0.055 0.000 2.749 277 T HA 0.487 4.829 4.350 -0.014 0.000 0.287 277 T C -0.364 174.305 174.700 -0.052 0.000 0.970 277 T CA -0.633 61.429 62.100 -0.063 0.000 0.980 277 T CB 1.634 70.492 68.868 -0.017 0.000 0.924 277 T HN 0.225 nan 8.240 nan 0.000 0.456 278 R N 3.495 123.956 120.500 -0.064 0.000 2.229 278 R HA 0.558 4.889 4.340 -0.014 0.000 0.328 278 R C -0.918 175.354 176.300 -0.047 0.000 1.009 278 R CA -0.442 55.621 56.100 -0.061 0.000 0.864 278 R CB 0.301 30.559 30.300 -0.070 0.000 1.085 278 R HN 0.571 nan 8.270 nan 0.000 0.453 279 L N 5.741 126.935 121.223 -0.049 0.000 2.334 279 L HA 0.583 4.915 4.340 -0.014 0.000 0.273 279 L C -0.659 176.182 176.870 -0.049 0.000 1.013 279 L CA -1.005 53.815 54.840 -0.034 0.000 0.816 279 L CB 1.632 43.674 42.059 -0.028 0.000 1.278 279 L HN 0.468 nan 8.230 nan 0.000 0.431 280 L N 1.338 122.551 121.223 -0.016 0.000 2.371 280 L HA 0.714 5.046 4.340 -0.014 0.000 0.262 280 L C -1.267 175.614 176.870 0.019 0.000 1.006 280 L CA -0.631 54.207 54.840 -0.004 0.000 0.818 280 L CB 2.341 44.435 42.059 0.059 0.000 1.354 280 L HN 0.510 nan 8.230 nan 0.000 0.415 281 D N 0.569 120.982 120.400 0.023 0.000 2.622 281 D HA 0.485 5.116 4.640 -0.014 0.000 0.255 281 D C -1.824 174.499 176.300 0.039 0.000 1.246 281 D CA -0.284 53.736 54.000 0.032 0.000 0.795 281 D CB 2.779 43.585 40.800 0.010 0.000 1.369 281 D HN 0.742 nan 8.370 nan 0.000 0.425 282 N N 0.092 118.804 118.700 0.021 0.000 2.823 282 N HA 0.650 5.381 4.740 -0.014 0.000 0.251 282 N C -1.747 173.724 175.510 -0.065 0.000 1.392 282 N CA -0.770 52.264 53.050 -0.027 0.000 0.864 282 N CB 1.707 40.162 38.487 -0.053 0.000 1.481 282 N HN 0.403 nan 8.380 nan 0.000 0.508 283 I N -0.378 120.125 120.570 -0.112 0.000 2.918 283 I HA 0.712 4.874 4.170 -0.014 0.000 0.301 283 I C -0.914 175.115 176.117 -0.147 0.000 1.312 283 I CA -1.100 60.139 61.300 -0.101 0.000 1.007 283 I CB 2.078 40.048 38.000 -0.050 0.000 1.281 283 I HN 0.971 nan 8.210 nan 0.000 0.440 284 A N 6.985 129.731 122.820 -0.122 0.000 2.462 284 A HA 0.552 4.863 4.320 -0.014 0.000 0.243 284 A C -0.691 176.838 177.584 -0.092 0.000 1.076 284 A CA 0.167 52.137 52.037 -0.111 0.000 0.773 284 A CB 0.066 19.024 19.000 -0.070 0.000 1.010 284 A HN 0.468 nan 8.150 nan 0.000 0.493 285 I N 1.866 122.385 120.570 -0.084 0.000 2.582 285 I HA 0.361 4.522 4.170 -0.014 0.000 0.292 285 I C -0.701 175.381 176.117 -0.059 0.000 1.066 285 I CA -0.492 60.764 61.300 -0.073 0.000 1.053 285 I CB 1.943 39.907 38.000 -0.061 0.000 1.241 285 I HN 0.603 nan 8.210 nan 0.000 0.421 286 E N 5.789 125.952 120.200 -0.061 0.000 2.165 286 E HA 0.401 4.742 4.350 -0.014 0.000 0.266 286 E C -0.521 176.055 176.600 -0.040 0.000 0.889 286 E CA -0.807 55.565 56.400 -0.045 0.000 0.756 286 E CB 2.606 32.278 29.700 -0.046 0.000 1.131 286 E HN 0.275 nan 8.360 nan 0.000 0.411 287 I N 2.511 123.064 120.570 -0.028 0.000 2.363 287 I HA 0.263 4.425 4.170 -0.014 0.000 0.292 287 I C 1.189 177.295 176.117 -0.018 0.000 1.075 287 I CA 0.800 62.087 61.300 -0.022 0.000 1.333 287 I CB -0.448 37.541 38.000 -0.017 0.000 1.415 287 I HN 0.669 nan 8.210 nan 0.000 0.502 288 G N 0.000 108.790 108.800 -0.017 0.000 5.446 288 G HA2 0.000 3.951 3.960 -0.014 0.000 0.244 288 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925