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 1bg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPILGYWKI KGLVQPTRLL LEYLEEKYEE HLYERDEGDK WRNKKFELGL DATA SEQUENCE EFPNLPYYID GDVKLTQSMA IIRYIADKHN MLGGCPKERA EISMLEGAVL DATA SEQUENCE DIRYGVSRIA YSKDFETLKV DFLSKLPEML KMFEDRLCHK TYLNGDHVTH DATA SEQUENCE PDFMLYDALD VVLYMDPMCL DAFPKLVCFK KRIEAIPQID KYLKSSKYIA DATA SEQUENCE WPLQGWQATF GGGDHPPKSD LVPRGSSYYQ EAKSSKIMES FKNMVPQQAL DATA SEQUENCE VNSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 S N -0.699 115.002 115.700 0.003 0.000 7.368 2 S HA 0.093 4.563 4.470 -0.001 0.000 0.041 2 S C -2.604 171.987 174.600 -0.016 0.000 1.524 2 S CA -0.049 58.153 58.200 0.002 0.000 0.960 2 S CB -0.470 62.744 63.200 0.023 0.000 0.891 2 S HN 0.283 nan 8.310 nan 0.000 0.539 3 P HA 0.235 nan 4.420 nan 0.000 0.264 3 P C -0.811 176.414 177.300 -0.125 0.000 1.179 3 P CA 0.604 63.616 63.100 -0.146 0.000 0.763 3 P CB -0.236 31.473 31.700 0.016 0.000 0.806 4 I N 2.363 122.750 120.570 -0.305 0.000 2.418 4 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 4 I C 1.467 177.543 176.117 -0.069 0.000 1.008 4 I CA -0.916 60.328 61.300 -0.093 0.000 1.104 4 I CB 1.829 39.831 38.000 0.002 0.000 1.264 4 I HN 0.277 nan 8.210 nan 0.000 0.438 5 L N 4.779 126.077 121.223 0.125 0.000 2.023 5 L HA 0.051 4.391 4.340 -0.001 0.000 0.205 5 L C 1.893 178.666 176.870 -0.161 0.000 1.073 5 L CA 2.366 57.287 54.840 0.135 0.000 0.745 5 L CB -0.177 42.020 42.059 0.231 0.000 0.900 5 L HN 1.063 nan 8.230 nan 0.000 0.435 6 G N -1.460 107.306 108.800 -0.056 0.000 5.206 6 G HA2 -0.534 3.425 3.960 -0.001 0.000 0.328 6 G HA3 -0.534 3.425 3.960 -0.001 0.000 0.328 6 G C 0.593 175.361 174.900 -0.220 0.000 1.382 6 G CA 1.013 45.880 45.100 -0.389 0.000 0.994 6 G HN 0.460 nan 8.290 nan 0.000 0.800 7 Y N -0.334 119.643 120.300 -0.539 0.000 1.403 7 Y HA -0.237 4.312 4.550 -0.001 0.000 0.118 7 Y C 1.166 176.889 175.900 -0.295 0.000 0.628 7 Y CA 2.984 60.898 58.100 -0.310 0.000 0.614 7 Y CB -1.004 37.396 38.460 -0.100 0.000 0.546 7 Y HN 1.146 nan 8.280 nan 0.000 0.802 8 W N -1.485 119.321 121.300 -0.823 0.000 2.955 8 W HA 0.328 4.988 4.660 -0.001 0.000 0.428 8 W C 0.862 177.277 176.519 -0.174 0.000 1.041 8 W CA 0.068 57.017 57.345 -0.660 0.000 1.220 8 W CB 0.350 29.058 29.460 -1.253 0.000 1.459 8 W HN 0.109 nan 8.180 nan 0.000 0.618 9 K N 0.408 121.048 120.400 0.400 0.000 2.354 9 K HA 0.245 4.564 4.320 -0.001 0.000 0.194 9 K C 0.416 177.103 176.600 0.144 0.000 1.038 9 K CA 0.322 56.823 56.287 0.357 0.000 1.052 9 K CB -0.300 32.580 32.500 0.633 0.000 0.861 9 K HN 0.108 nan 8.250 nan 0.000 0.535 10 I N 1.706 122.171 120.570 -0.174 0.000 2.696 10 I HA 0.012 4.182 4.170 -0.001 0.000 0.284 10 I C 1.350 177.472 176.117 0.009 0.000 1.129 10 I CA 0.149 61.263 61.300 -0.311 0.000 1.410 10 I CB 1.027 38.710 38.000 -0.529 0.000 1.399 10 I HN 0.116 nan 8.210 nan 0.000 0.579 11 K N 4.281 124.592 120.400 -0.149 0.000 2.005 11 K HA 0.056 4.375 4.320 -0.001 0.000 0.209 11 K C 0.638 177.157 176.600 -0.134 0.000 1.033 11 K CA 0.637 56.843 56.287 -0.134 0.000 1.012 11 K CB -0.761 31.603 32.500 -0.228 0.000 1.106 11 K HN 0.775 nan 8.250 nan 0.000 0.452 12 G N 1.272 109.947 108.800 -0.209 0.000 2.163 12 G HA2 0.065 4.025 3.960 -0.001 0.000 0.239 12 G HA3 0.065 4.025 3.960 -0.001 0.000 0.239 12 G C 0.353 175.117 174.900 -0.226 0.000 1.148 12 G CA 0.179 45.147 45.100 -0.221 0.000 0.880 12 G HN 0.599 nan 8.290 nan 0.000 0.466 13 L N 0.925 121.973 121.223 -0.292 0.000 1.693 13 L HA -0.137 4.203 4.340 -0.001 0.000 0.502 13 L C 1.208 177.760 176.870 -0.529 0.000 0.741 13 L CA 0.639 55.241 54.840 -0.397 0.000 2.908 13 L CB -1.216 40.629 42.059 -0.356 0.000 0.905 13 L HN 0.572 nan 8.230 nan 0.000 0.684 14 V N -0.200 119.353 119.914 -0.601 0.000 3.440 14 V HA 0.140 4.260 4.120 -0.001 0.000 0.301 14 V C 1.600 177.555 176.094 -0.232 0.000 1.555 14 V CA 0.379 62.383 62.300 -0.494 0.000 1.095 14 V CB 1.340 32.690 31.823 -0.789 0.000 0.936 14 V HN 0.273 nan 8.190 nan 0.000 0.452 15 Q N 1.024 120.727 119.800 -0.163 0.000 2.046 15 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 15 Q C -0.427 175.552 176.000 -0.034 0.000 0.975 15 Q CA 2.123 57.898 55.803 -0.046 0.000 0.836 15 Q CB -0.965 27.751 28.738 -0.036 0.000 0.896 15 Q HN 0.500 nan 8.270 nan 0.000 0.428 16 P HA -0.119 nan 4.420 nan 0.000 0.217 16 P C 1.094 178.364 177.300 -0.050 0.000 1.148 16 P CA 1.583 64.690 63.100 0.013 0.000 0.834 16 P CB -0.108 31.602 31.700 0.015 0.000 0.783 17 T N -1.397 113.085 114.554 -0.119 0.000 2.770 17 T HA -0.053 4.296 4.350 -0.001 0.000 0.263 17 T C 1.834 176.382 174.700 -0.252 0.000 1.039 17 T CA 0.894 62.881 62.100 -0.188 0.000 1.142 17 T CB -0.403 68.344 68.868 -0.200 0.000 0.868 17 T HN 0.101 nan 8.240 nan 0.000 0.435 18 R N 0.221 120.607 120.500 -0.191 0.000 2.094 18 R HA -0.086 4.254 4.340 -0.001 0.000 0.239 18 R C 2.322 178.410 176.300 -0.353 0.000 1.137 18 R CA 1.175 57.154 56.100 -0.202 0.000 0.943 18 R CB -0.684 29.623 30.300 0.013 0.000 0.850 18 R HN 0.195 nan 8.270 nan 0.000 0.433 19 L N 1.059 122.111 121.223 -0.285 0.000 1.978 19 L HA -0.244 4.095 4.340 -0.001 0.000 0.218 19 L C 2.259 178.698 176.870 -0.718 0.000 1.075 19 L CA 1.645 56.248 54.840 -0.394 0.000 0.767 19 L CB -0.913 41.101 42.059 -0.074 0.000 0.890 19 L HN 0.282 nan 8.230 nan 0.000 0.434 20 L N -1.096 119.648 121.223 -0.800 0.000 2.261 20 L HA -0.244 4.095 4.340 -0.001 0.000 0.216 20 L C 2.300 178.847 176.870 -0.537 0.000 1.114 20 L CA 1.258 55.566 54.840 -0.888 0.000 0.777 20 L CB -0.175 41.598 42.059 -0.477 0.000 0.910 20 L HN 0.344 nan 8.230 nan 0.000 0.440 21 L N -0.806 120.138 121.223 -0.465 0.000 2.395 21 L HA -0.126 4.213 4.340 -0.001 0.000 0.218 21 L C 2.455 179.174 176.870 -0.252 0.000 1.130 21 L CA 0.387 54.998 54.840 -0.381 0.000 0.826 21 L CB -0.156 41.558 42.059 -0.575 0.000 0.941 21 L HN 0.228 nan 8.230 nan 0.000 0.451 22 E N -0.863 119.141 120.200 -0.325 0.000 2.060 22 E HA -0.185 4.165 4.350 -0.001 0.000 0.189 22 E C 1.910 178.414 176.600 -0.160 0.000 0.974 22 E CA 0.821 57.085 56.400 -0.227 0.000 0.808 22 E CB -0.617 28.885 29.700 -0.330 0.000 0.768 22 E HN 0.365 nan 8.360 nan 0.000 0.453 23 Y N 1.522 121.624 120.300 -0.331 0.000 2.151 23 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 23 Y C 1.826 177.619 175.900 -0.178 0.000 1.166 23 Y CA 1.279 59.251 58.100 -0.215 0.000 1.163 23 Y CB -0.159 38.168 38.460 -0.221 0.000 0.974 23 Y HN -0.036 nan 8.280 nan 0.000 0.511 24 L N 1.104 122.334 121.223 0.011 0.000 2.610 24 L HA -0.013 4.327 4.340 -0.001 0.000 0.232 24 L C 1.124 177.928 176.870 -0.111 0.000 1.149 24 L CA 1.471 56.241 54.840 -0.117 0.000 0.872 24 L CB -1.385 40.401 42.059 -0.456 0.000 0.992 24 L HN 0.389 nan 8.230 nan 0.000 0.447 25 E N -0.288 119.856 120.200 -0.093 0.000 2.971 25 E HA -0.286 4.064 4.350 -0.001 0.000 0.278 25 E C 0.409 177.012 176.600 0.005 0.000 1.009 25 E CA 0.610 56.982 56.400 -0.046 0.000 0.862 25 E CB -0.884 28.790 29.700 -0.043 0.000 1.436 25 E HN 0.470 nan 8.360 nan 0.000 0.434 26 E N 0.817 121.021 120.200 0.005 0.000 2.373 26 E HA 0.193 4.543 4.350 -0.001 0.000 0.267 26 E C -0.630 176.077 176.600 0.179 0.000 1.032 26 E CA -0.123 56.325 56.400 0.079 0.000 0.889 26 E CB 0.555 30.277 29.700 0.037 0.000 0.984 26 E HN 0.167 nan 8.360 nan 0.000 0.425 27 K N 3.096 123.604 120.400 0.181 0.000 2.206 27 K HA 0.505 4.824 4.320 -0.001 0.000 0.264 27 K C -1.176 175.578 176.600 0.256 0.000 0.967 27 K CA -0.764 55.621 56.287 0.163 0.000 0.844 27 K CB 0.696 33.238 32.500 0.070 0.000 1.099 27 K HN 0.507 nan 8.250 nan 0.000 0.441 28 Y N -2.116 118.193 120.300 0.015 0.000 2.677 28 Y HA 0.642 5.191 4.550 -0.001 0.000 0.334 28 Y C -1.056 174.836 175.900 -0.014 0.000 1.196 28 Y CA -1.356 56.750 58.100 0.009 0.000 1.059 28 Y CB 0.983 39.472 38.460 0.049 0.000 1.315 28 Y HN 0.590 nan 8.280 nan 0.000 0.455 29 E N 0.776 120.903 120.200 -0.121 0.000 2.285 29 E HA 0.705 5.055 4.350 -0.001 0.000 0.254 29 E C -1.509 175.035 176.600 -0.092 0.000 1.011 29 E CA -0.687 55.589 56.400 -0.208 0.000 0.873 29 E CB 1.852 31.454 29.700 -0.164 0.000 1.229 29 E HN 0.688 nan 8.360 nan 0.000 0.422 30 E N -0.547 119.548 120.200 -0.176 0.000 2.650 30 E HA 0.186 4.535 4.350 -0.001 0.000 0.297 30 E C -1.671 174.870 176.600 -0.099 0.000 1.131 30 E CA -0.853 55.501 56.400 -0.077 0.000 0.913 30 E CB 0.086 29.904 29.700 0.197 0.000 1.181 30 E HN 0.433 nan 8.360 nan 0.000 0.440 31 H N 2.140 121.227 119.070 0.029 0.000 2.463 31 H HA 0.598 5.154 4.556 -0.001 0.000 0.332 31 H C -0.432 174.918 175.328 0.036 0.000 1.127 31 H CA -1.405 54.629 56.048 -0.023 0.000 1.238 31 H CB 0.879 30.569 29.762 -0.120 0.000 1.478 31 H HN 0.503 nan 8.280 nan 0.000 0.499 32 L N 1.680 123.002 121.223 0.164 0.000 2.335 32 L HA 0.351 4.691 4.340 -0.001 0.000 0.268 32 L C -0.701 176.310 176.870 0.235 0.000 1.037 32 L CA -0.954 54.020 54.840 0.224 0.000 0.895 32 L CB -0.655 41.518 42.059 0.190 0.000 1.266 32 L HN 0.424 nan 8.230 nan 0.000 0.439 33 Y N 1.089 121.449 120.300 0.099 0.000 2.757 33 Y HA 0.100 4.650 4.550 -0.001 0.000 0.344 33 Y C 1.019 177.207 175.900 0.480 0.000 1.263 33 Y CA 0.577 58.753 58.100 0.128 0.000 1.493 33 Y CB 0.441 38.667 38.460 -0.390 0.000 1.342 33 Y HN 0.507 nan 8.280 nan 0.000 0.627 34 E N 1.333 121.839 120.200 0.509 0.000 2.277 34 E HA 0.345 4.695 4.350 -0.001 0.000 0.266 34 E C 0.549 177.230 176.600 0.135 0.000 0.901 34 E CA -0.872 55.727 56.400 0.332 0.000 0.782 34 E CB 1.632 31.405 29.700 0.123 0.000 1.228 34 E HN 0.541 nan 8.360 nan 0.000 0.424 35 R N 1.104 121.297 120.500 -0.511 0.000 2.496 35 R HA -0.268 4.072 4.340 -0.001 0.000 0.197 35 R C 0.896 177.114 176.300 -0.138 0.000 0.997 35 R CA 2.825 58.519 56.100 -0.676 0.000 0.715 35 R CB -0.597 29.199 30.300 -0.841 0.000 0.845 35 R HN 0.526 nan 8.270 nan 0.000 0.387 36 D N -0.205 120.128 120.400 -0.112 0.000 2.349 36 D HA -0.026 4.614 4.640 -0.001 0.000 0.224 36 D C 1.069 177.411 176.300 0.069 0.000 1.029 36 D CA 0.247 54.247 54.000 -0.000 0.000 0.879 36 D CB 0.146 40.929 40.800 -0.029 0.000 0.906 36 D HN 0.324 nan 8.370 nan 0.000 0.528 37 E N 0.786 121.044 120.200 0.097 0.000 2.481 37 E HA -0.002 4.348 4.350 -0.001 0.000 0.195 37 E C 1.697 178.454 176.600 0.261 0.000 1.047 37 E CA -0.035 56.448 56.400 0.138 0.000 0.867 37 E CB 0.011 29.780 29.700 0.116 0.000 0.858 37 E HN 0.315 nan 8.360 nan 0.000 0.513 38 G N 1.270 110.276 108.800 0.344 0.000 3.094 38 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.208 38 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.208 38 G C 0.982 176.108 174.900 0.376 0.000 1.189 38 G CA 0.340 45.734 45.100 0.491 0.000 0.856 38 G HN 0.182 nan 8.290 nan 0.000 0.510 39 D N 0.658 121.214 120.400 0.259 0.000 2.301 39 D HA -0.068 4.571 4.640 -0.001 0.000 0.206 39 D C 2.140 178.550 176.300 0.184 0.000 0.979 39 D CA 0.482 54.591 54.000 0.181 0.000 0.874 39 D CB -0.170 40.698 40.800 0.114 0.000 0.968 39 D HN 0.345 nan 8.370 nan 0.000 0.510 40 K N -0.231 120.306 120.400 0.228 0.000 2.283 40 K HA -0.140 4.180 4.320 -0.001 0.000 0.202 40 K C 2.055 178.871 176.600 0.360 0.000 1.048 40 K CA 0.456 56.872 56.287 0.214 0.000 0.948 40 K CB -0.456 32.133 32.500 0.148 0.000 0.742 40 K HN 0.360 nan 8.250 nan 0.000 0.458 41 W N 1.830 123.256 121.300 0.210 0.000 2.360 41 W HA -0.229 4.431 4.660 -0.001 0.000 0.323 41 W C 1.849 178.378 176.519 0.017 0.000 1.181 41 W CA 1.196 58.594 57.345 0.088 0.000 1.261 41 W CB -0.313 29.024 29.460 -0.204 0.000 1.195 41 W HN 0.006 nan 8.180 nan 0.000 0.454 42 R N 0.476 120.793 120.500 -0.305 0.000 2.196 42 R HA -0.304 4.036 4.340 -0.001 0.000 0.259 42 R C 1.625 177.755 176.300 -0.283 0.000 1.154 42 R CA 2.804 58.675 56.100 -0.383 0.000 0.976 42 R CB -1.236 29.011 30.300 -0.089 0.000 0.888 42 R HN 0.548 nan 8.270 nan 0.000 0.453 43 N N -0.034 118.582 118.700 -0.141 0.000 2.396 43 N HA -0.087 4.653 4.740 -0.001 0.000 0.180 43 N C 1.015 176.472 175.510 -0.089 0.000 1.028 43 N CA 0.683 53.685 53.050 -0.081 0.000 0.893 43 N CB 0.083 38.555 38.487 -0.024 0.000 0.967 43 N HN 0.121 nan 8.380 nan 0.000 0.440 44 K N 0.448 120.755 120.400 -0.154 0.000 2.373 44 K HA 0.160 4.480 4.320 -0.001 0.000 0.202 44 K C 1.264 177.641 176.600 -0.371 0.000 1.025 44 K CA -0.126 56.086 56.287 -0.125 0.000 1.115 44 K CB 0.500 33.032 32.500 0.054 0.000 0.858 44 K HN 0.057 nan 8.250 nan 0.000 0.525 45 K N 0.087 120.019 120.400 -0.781 0.000 2.280 45 K HA -0.086 4.233 4.320 -0.001 0.000 0.202 45 K C 0.456 176.525 176.600 -0.886 0.000 1.047 45 K CA 1.381 56.919 56.287 -1.249 0.000 0.942 45 K CB 0.155 31.731 32.500 -1.540 0.000 0.739 45 K HN 0.083 nan 8.250 nan 0.000 0.457 46 F N -0.189 119.553 119.950 -0.347 0.000 2.637 46 F HA 0.194 4.720 4.527 -0.001 0.000 0.284 46 F C 1.891 177.600 175.800 -0.151 0.000 1.105 46 F CA -0.192 57.677 58.000 -0.218 0.000 1.356 46 F CB -0.011 38.876 39.000 -0.190 0.000 1.096 46 F HN -0.005 nan 8.300 nan 0.000 0.616 47 E N 1.185 121.405 120.200 0.034 0.000 2.401 47 E HA -0.104 4.246 4.350 -0.001 0.000 0.199 47 E C 1.081 177.676 176.600 -0.008 0.000 1.023 47 E CA 0.649 57.056 56.400 0.011 0.000 0.859 47 E CB -0.129 29.574 29.700 0.005 0.000 0.780 47 E HN 0.404 nan 8.360 nan 0.000 0.523 48 L N -0.112 121.082 121.223 -0.048 0.000 2.783 48 L HA 0.276 4.616 4.340 -0.001 0.000 0.236 48 L C 1.097 177.945 176.870 -0.036 0.000 1.225 48 L CA 0.018 54.836 54.840 -0.038 0.000 1.026 48 L CB -0.079 41.938 42.059 -0.070 0.000 1.314 48 L HN 0.098 nan 8.230 nan 0.000 0.489 49 G N 1.226 110.008 108.800 -0.030 0.000 2.449 49 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.304 49 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.304 49 G C 0.168 175.050 174.900 -0.031 0.000 0.962 49 G CA 0.042 45.129 45.100 -0.022 0.000 0.943 49 G HN 0.244 nan 8.290 nan 0.000 0.514 50 L N 0.437 121.613 121.223 -0.078 0.000 2.530 50 L HA 0.279 4.618 4.340 -0.001 0.000 0.273 50 L C 0.869 177.717 176.870 -0.036 0.000 1.141 50 L CA -0.143 54.659 54.840 -0.063 0.000 0.905 50 L CB 0.156 42.118 42.059 -0.163 0.000 1.202 50 L HN 0.335 nan 8.230 nan 0.000 0.473 51 E N 4.940 125.166 120.200 0.045 0.000 2.383 51 E HA 0.082 4.431 4.350 -0.001 0.000 0.257 51 E C -0.603 176.138 176.600 0.236 0.000 1.079 51 E CA 0.453 56.918 56.400 0.107 0.000 0.934 51 E CB -0.160 29.653 29.700 0.188 0.000 0.978 51 E HN 0.309 nan 8.360 nan 0.000 0.462 52 F N 2.503 122.439 119.950 -0.024 0.000 2.267 52 F HA -0.181 4.346 4.527 -0.001 0.000 0.352 52 F C -1.893 173.880 175.800 -0.045 0.000 1.111 52 F CA -0.430 57.557 58.000 -0.022 0.000 1.207 52 F CB -1.099 37.902 39.000 0.001 0.000 1.743 52 F HN 0.469 nan 8.300 nan 0.000 0.776 53 P HA -0.057 nan 4.420 nan 0.000 0.259 53 P C 0.178 177.492 177.300 0.024 0.000 1.155 53 P CA 0.731 63.733 63.100 -0.163 0.000 0.759 53 P CB 0.700 32.131 31.700 -0.448 0.000 0.753 54 N N 2.158 120.929 118.700 0.119 0.000 3.593 54 N HA 0.502 5.242 4.740 -0.001 0.000 0.357 54 N C -1.827 173.804 175.510 0.200 0.000 1.518 54 N CA -0.353 52.813 53.050 0.194 0.000 0.823 54 N CB 0.727 39.308 38.487 0.157 0.000 2.346 54 N HN 0.214 nan 8.380 nan 0.000 0.521 55 L N 1.853 123.135 121.223 0.098 0.000 3.055 55 L HA 0.260 4.600 4.340 -0.001 0.000 0.261 55 L C -2.618 174.361 176.870 0.181 0.000 0.939 55 L CA -0.851 53.972 54.840 -0.027 0.000 1.091 55 L CB 2.402 44.128 42.059 -0.555 0.000 1.690 55 L HN 0.474 nan 8.230 nan 0.000 0.520 56 P HA 0.253 nan 4.420 nan 0.000 0.272 56 P C -1.625 175.784 177.300 0.181 0.000 1.223 56 P CA 0.057 63.258 63.100 0.167 0.000 0.784 56 P CB 0.722 32.422 31.700 0.000 0.000 0.923 57 Y N -0.537 119.816 120.300 0.088 0.000 2.492 57 Y HA 0.685 5.235 4.550 -0.001 0.000 0.346 57 Y C -1.626 174.412 175.900 0.230 0.000 0.997 57 Y CA -1.576 56.600 58.100 0.128 0.000 1.025 57 Y CB 1.098 39.615 38.460 0.095 0.000 1.263 57 Y HN 0.281 nan 8.280 nan 0.000 0.454 58 Y N 4.196 124.629 120.300 0.221 0.000 2.549 58 Y HA 0.743 5.293 4.550 -0.001 0.000 0.339 58 Y C -0.908 175.130 175.900 0.229 0.000 1.053 58 Y CA -2.212 55.985 58.100 0.162 0.000 1.105 58 Y CB 2.030 40.557 38.460 0.112 0.000 1.258 58 Y HN 0.872 nan 8.280 nan 0.000 0.478 59 I N 4.077 124.513 120.570 -0.224 0.000 2.605 59 I HA 0.178 4.347 4.170 -0.001 0.000 0.268 59 I C -1.233 174.761 176.117 -0.204 0.000 1.265 59 I CA -0.072 61.188 61.300 -0.066 0.000 1.049 59 I CB 0.689 38.749 38.000 0.100 0.000 1.329 59 I HN 0.682 nan 8.210 nan 0.000 0.494 60 D N 4.386 124.714 120.400 -0.121 0.000 2.328 60 D HA 0.314 4.953 4.640 -0.001 0.000 0.221 60 D C 1.371 177.703 176.300 0.053 0.000 1.072 60 D CA 1.367 55.358 54.000 -0.015 0.000 0.850 60 D CB 0.621 41.575 40.800 0.257 0.000 0.922 60 D HN 0.884 nan 8.370 nan 0.000 0.516 61 G N 1.305 110.131 108.800 0.043 0.000 4.365 61 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.214 61 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.214 61 G C 0.596 175.534 174.900 0.063 0.000 1.450 61 G CA 0.207 45.337 45.100 0.049 0.000 0.937 61 G HN 0.480 nan 8.290 nan 0.000 0.625 62 D N 1.009 121.462 120.400 0.087 0.000 2.490 62 D HA 0.527 5.166 4.640 -0.001 0.000 0.255 62 D C 0.334 176.687 176.300 0.088 0.000 1.248 62 D CA 0.625 54.678 54.000 0.088 0.000 0.887 62 D CB 0.929 41.792 40.800 0.106 0.000 0.978 62 D HN 1.322 nan 8.370 nan 0.000 0.491 63 V N -0.332 119.623 119.914 0.070 0.000 2.635 63 V HA 0.056 4.175 4.120 -0.001 0.000 0.260 63 V C -1.932 174.195 176.094 0.055 0.000 1.812 63 V CA -1.119 61.199 62.300 0.030 0.000 0.828 63 V CB 1.456 33.239 31.823 -0.067 0.000 1.364 63 V HN 0.172 nan 8.190 nan 0.000 0.434 64 K N 6.761 127.192 120.400 0.051 0.000 2.762 64 K HA 0.411 4.731 4.320 -0.001 0.000 0.180 64 K C -0.376 176.290 176.600 0.111 0.000 1.067 64 K CA -0.454 55.891 56.287 0.098 0.000 0.973 64 K CB 1.438 33.985 32.500 0.080 0.000 1.290 64 K HN 0.533 nan 8.250 nan 0.000 0.604 65 L N 1.397 122.686 121.223 0.111 0.000 2.474 65 L HA 0.244 4.583 4.340 -0.001 0.000 0.259 65 L C 0.783 177.752 176.870 0.164 0.000 1.232 65 L CA 0.962 55.851 54.840 0.082 0.000 0.821 65 L CB 0.841 42.882 42.059 -0.030 0.000 1.108 65 L HN 0.553 nan 8.230 nan 0.000 0.495 66 T N -1.061 113.565 114.554 0.120 0.000 2.669 66 T HA 0.522 4.872 4.350 -0.001 0.000 0.283 66 T C -1.178 173.567 174.700 0.076 0.000 1.019 66 T CA -0.881 61.305 62.100 0.144 0.000 1.039 66 T CB 1.934 70.897 68.868 0.159 0.000 1.374 66 T HN 0.500 nan 8.240 nan 0.000 0.523 67 Q N -0.383 119.461 119.800 0.074 0.000 3.197 67 Q HA -0.149 4.190 4.340 -0.001 0.000 0.025 67 Q C 0.840 176.847 176.000 0.012 0.000 1.701 67 Q CA 0.797 56.621 55.803 0.034 0.000 0.234 67 Q CB -1.505 27.230 28.738 -0.004 0.000 1.166 67 Q HN 1.126 nan 8.270 nan 0.000 0.321 68 S N -1.332 114.365 115.700 -0.005 0.000 2.499 68 S HA 0.052 4.521 4.470 -0.001 0.000 0.225 68 S C 1.354 175.924 174.600 -0.050 0.000 1.050 68 S CA 0.710 58.879 58.200 -0.053 0.000 0.928 68 S CB 0.146 63.288 63.200 -0.096 0.000 0.803 68 S HN 0.454 nan 8.310 nan 0.000 0.506 69 M N 1.974 121.569 119.600 -0.008 0.000 2.557 69 M HA 0.432 4.911 4.480 -0.001 0.000 0.259 69 M C 1.818 178.090 176.300 -0.048 0.000 1.086 69 M CA 0.226 55.521 55.300 -0.009 0.000 1.096 69 M CB -0.912 31.702 32.600 0.023 0.000 1.424 69 M HN 0.613 nan 8.290 nan 0.000 0.488 70 A N -0.500 122.287 122.820 -0.055 0.000 1.993 70 A HA 0.145 4.464 4.320 -0.001 0.000 0.207 70 A C 1.899 179.434 177.584 -0.081 0.000 1.224 70 A CA 0.432 52.431 52.037 -0.063 0.000 0.749 70 A CB -0.568 18.399 19.000 -0.055 0.000 0.884 70 A HN 0.527 nan 8.150 nan 0.000 0.467 71 I N -1.750 118.757 120.570 -0.105 0.000 2.614 71 I HA -0.060 4.110 4.170 -0.001 0.000 0.258 71 I C 2.053 177.995 176.117 -0.293 0.000 1.189 71 I CA 1.454 62.635 61.300 -0.198 0.000 1.462 71 I CB -0.197 37.691 38.000 -0.187 0.000 1.092 71 I HN 0.343 nan 8.210 nan 0.000 0.442 72 I N 1.086 121.517 120.570 -0.231 0.000 2.480 72 I HA -0.174 3.996 4.170 -0.001 0.000 0.251 72 I C 2.754 178.682 176.117 -0.314 0.000 1.124 72 I CA 0.810 61.949 61.300 -0.269 0.000 1.444 72 I CB -0.105 37.769 38.000 -0.210 0.000 1.098 72 I HN 0.200 nan 8.210 nan 0.000 0.428 73 R N 0.431 120.765 120.500 -0.277 0.000 2.109 73 R HA -0.321 4.019 4.340 -0.001 0.000 0.227 73 R C 2.557 178.766 176.300 -0.151 0.000 1.132 73 R CA 2.682 58.609 56.100 -0.287 0.000 0.907 73 R CB -1.166 29.048 30.300 -0.143 0.000 0.825 73 R HN 0.489 nan 8.270 nan 0.000 0.432 74 Y N 0.653 120.834 120.300 -0.199 0.000 2.228 74 Y HA -0.250 4.300 4.550 -0.001 0.000 0.285 74 Y C 1.889 177.697 175.900 -0.152 0.000 1.178 74 Y CA 1.631 59.642 58.100 -0.148 0.000 1.202 74 Y CB -0.157 38.224 38.460 -0.132 0.000 0.974 74 Y HN 0.204 nan 8.280 nan 0.000 0.527 75 I N 0.181 120.563 120.570 -0.314 0.000 2.252 75 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 75 I C 2.566 178.580 176.117 -0.172 0.000 1.102 75 I CA 1.394 62.472 61.300 -0.370 0.000 1.385 75 I CB -1.589 36.187 38.000 -0.373 0.000 1.064 75 I HN 0.455 nan 8.210 nan 0.000 0.414 76 A N 0.888 123.607 122.820 -0.168 0.000 1.825 76 A HA -0.228 4.091 4.320 -0.001 0.000 0.214 76 A C 1.932 179.533 177.584 0.027 0.000 1.206 76 A CA 1.987 53.989 52.037 -0.059 0.000 0.609 76 A CB -1.007 17.885 19.000 -0.181 0.000 0.851 76 A HN 0.340 nan 8.150 nan 0.000 0.445 77 D N 0.389 120.765 120.400 -0.040 0.000 2.248 77 D HA -0.234 4.406 4.640 -0.001 0.000 0.191 77 D C 1.777 178.038 176.300 -0.066 0.000 1.013 77 D CA 1.927 55.913 54.000 -0.023 0.000 0.883 77 D CB -0.258 40.532 40.800 -0.017 0.000 0.915 77 D HN 0.606 nan 8.370 nan 0.000 0.448 78 K N -0.453 119.846 120.400 -0.169 0.000 2.362 78 K HA -0.158 4.162 4.320 -0.001 0.000 0.202 78 K C 0.783 177.150 176.600 -0.388 0.000 1.045 78 K CA 1.094 57.203 56.287 -0.298 0.000 0.936 78 K CB -0.385 31.851 32.500 -0.439 0.000 0.747 78 K HN 0.460 nan 8.250 nan 0.000 0.467 79 H N 0.661 119.691 119.070 -0.067 0.000 2.505 79 H HA 0.179 4.734 4.556 -0.001 0.000 0.286 79 H C -0.414 174.905 175.328 -0.014 0.000 1.072 79 H CA -0.483 55.547 56.048 -0.029 0.000 1.141 79 H CB 0.133 29.886 29.762 -0.014 0.000 1.550 79 H HN 0.154 nan 8.280 nan 0.000 0.547 80 N N 0.618 119.340 118.700 0.037 0.000 2.727 80 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 80 N C 0.057 175.595 175.510 0.046 0.000 1.048 80 N CA 0.917 53.984 53.050 0.027 0.000 0.714 80 N CB -1.350 37.141 38.487 0.006 0.000 0.959 80 N HN 0.571 nan 8.380 nan 0.000 0.544 81 M N -0.724 118.924 119.600 0.080 0.000 2.404 81 M HA 0.179 4.659 4.480 -0.001 0.000 0.271 81 M C 1.637 178.020 176.300 0.138 0.000 1.128 81 M CA -0.141 55.215 55.300 0.094 0.000 0.982 81 M CB 0.441 33.116 32.600 0.125 0.000 1.445 81 M HN 0.171 nan 8.290 nan 0.000 0.495 82 L N -0.170 121.129 121.223 0.126 0.000 2.084 82 L HA 0.286 4.625 4.340 -0.001 0.000 0.202 82 L C 0.854 177.773 176.870 0.081 0.000 1.074 82 L CA 1.239 56.176 54.840 0.161 0.000 0.757 82 L CB 0.063 42.187 42.059 0.107 0.000 0.918 82 L HN 0.367 nan 8.230 nan 0.000 0.444 83 G N -3.040 105.787 108.800 0.046 0.000 2.663 83 G HA2 0.453 4.412 3.960 -0.001 0.000 0.299 83 G HA3 0.453 4.412 3.960 -0.001 0.000 0.299 83 G C -0.136 174.771 174.900 0.012 0.000 1.372 83 G CA 0.139 45.253 45.100 0.023 0.000 0.781 83 G HN 0.188 nan 8.290 nan 0.000 0.491 84 G N -1.729 107.074 108.800 0.005 0.000 2.754 84 G HA2 0.369 4.329 3.960 -0.001 0.000 0.205 84 G HA3 0.369 4.329 3.960 -0.001 0.000 0.205 84 G C 0.024 174.924 174.900 0.000 0.000 1.213 84 G CA 0.695 45.795 45.100 -0.000 0.000 0.616 84 G HN 0.981 nan 8.290 nan 0.000 0.900 85 C N 0.523 119.823 119.300 0.000 0.000 2.802 85 C HA 0.554 5.014 4.460 -0.001 0.000 0.307 85 C C -1.406 173.584 174.990 0.000 0.000 1.222 85 C CA -1.009 58.009 59.018 -0.000 0.000 1.580 85 C CB 2.318 30.057 27.740 -0.002 0.000 2.119 85 C HN 0.206 nan 8.230 nan 0.000 0.479 86 P HA -0.250 nan 4.420 nan 0.000 0.226 86 P C 0.974 178.272 177.300 -0.002 0.000 1.154 86 P CA 2.078 65.178 63.100 -0.001 0.000 0.918 86 P CB -0.034 31.665 31.700 -0.002 0.000 0.790 87 K N -1.323 119.075 120.400 -0.004 0.000 2.487 87 K HA 0.065 4.384 4.320 -0.001 0.000 0.192 87 K C 1.638 178.235 176.600 -0.006 0.000 1.027 87 K CA 0.651 56.935 56.287 -0.006 0.000 1.054 87 K CB -0.038 32.458 32.500 -0.007 0.000 0.824 87 K HN 0.098 nan 8.250 nan 0.000 0.510 88 E N 1.678 121.876 120.200 -0.003 0.000 2.057 88 E HA -0.010 4.340 4.350 -0.001 0.000 0.191 88 E C 1.868 178.467 176.600 -0.003 0.000 0.959 88 E CA 0.569 56.967 56.400 -0.003 0.000 0.828 88 E CB 0.218 29.917 29.700 -0.001 0.000 0.800 88 E HN 0.321 nan 8.360 nan 0.000 0.460 89 R N 0.669 121.171 120.500 0.004 0.000 2.193 89 R HA 0.014 4.354 4.340 -0.001 0.000 0.229 89 R C 2.066 178.371 176.300 0.009 0.000 1.110 89 R CA 1.146 57.254 56.100 0.013 0.000 0.988 89 R CB -0.385 29.929 30.300 0.023 0.000 0.871 89 R HN 0.057 nan 8.270 nan 0.000 0.458 90 A N 1.559 124.379 122.820 0.001 0.000 2.066 90 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 90 A C 2.055 179.634 177.584 -0.009 0.000 1.157 90 A CA 1.099 53.134 52.037 -0.003 0.000 0.670 90 A CB -0.266 18.730 19.000 -0.007 0.000 0.804 90 A HN 0.492 nan 8.150 nan 0.000 0.453 91 E N 0.033 120.225 120.200 -0.012 0.000 2.016 91 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 91 E C 1.544 178.130 176.600 -0.023 0.000 0.985 91 E CA 1.028 57.417 56.400 -0.019 0.000 0.802 91 E CB -0.175 29.514 29.700 -0.019 0.000 0.762 91 E HN 0.620 nan 8.360 nan 0.000 0.448 92 I N 0.923 121.473 120.570 -0.033 0.000 3.164 92 I HA -0.163 4.007 4.170 -0.001 0.000 0.278 92 I C 2.270 178.377 176.117 -0.016 0.000 1.320 92 I CA 0.255 61.515 61.300 -0.067 0.000 1.422 92 I CB -0.055 37.876 38.000 -0.116 0.000 1.066 92 I HN 0.055 nan 8.210 nan 0.000 0.503 93 S N 0.341 116.044 115.700 0.005 0.000 2.452 93 S HA 0.036 4.505 4.470 -0.001 0.000 0.225 93 S C 1.938 176.543 174.600 0.008 0.000 1.057 93 S CA 0.219 58.431 58.200 0.020 0.000 0.949 93 S CB 0.018 63.225 63.200 0.013 0.000 0.836 93 S HN 0.440 nan 8.310 nan 0.000 0.518 94 M N 1.116 120.713 119.600 -0.005 0.000 2.132 94 M HA -0.025 4.455 4.480 -0.001 0.000 0.263 94 M C 1.651 177.954 176.300 0.005 0.000 1.065 94 M CA 1.436 56.728 55.300 -0.013 0.000 1.122 94 M CB -0.316 32.266 32.600 -0.029 0.000 1.365 94 M HN 0.306 nan 8.290 nan 0.000 0.411 95 L N 0.127 121.359 121.223 0.014 0.000 1.994 95 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 95 L C 2.433 179.360 176.870 0.094 0.000 1.071 95 L CA 1.843 56.724 54.840 0.068 0.000 0.745 95 L CB -0.994 41.083 42.059 0.029 0.000 0.892 95 L HN 0.447 nan 8.230 nan 0.000 0.431 96 E N 0.213 120.443 120.200 0.050 0.000 2.013 96 E HA -0.242 4.108 4.350 -0.001 0.000 0.202 96 E C 2.084 178.719 176.600 0.059 0.000 1.018 96 E CA 1.538 57.978 56.400 0.066 0.000 0.834 96 E CB -0.372 29.376 29.700 0.080 0.000 0.770 96 E HN 0.467 nan 8.360 nan 0.000 0.459 97 G N 0.252 109.069 108.800 0.027 0.000 2.507 97 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.221 97 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.221 97 G C 1.582 176.496 174.900 0.023 0.000 1.119 97 G CA 1.208 46.304 45.100 -0.005 0.000 0.751 97 G HN 0.440 nan 8.290 nan 0.000 0.574 98 A N -0.244 122.618 122.820 0.070 0.000 1.933 98 A HA 0.136 4.455 4.320 -0.001 0.000 0.218 98 A C 2.610 180.352 177.584 0.264 0.000 1.175 98 A CA 1.768 53.886 52.037 0.136 0.000 0.628 98 A CB -0.496 18.579 19.000 0.126 0.000 0.814 98 A HN 0.267 nan 8.150 nan 0.000 0.444 99 V N 0.275 120.315 119.914 0.209 0.000 2.283 99 V HA -0.187 3.932 4.120 -0.001 0.000 0.243 99 V C 2.459 178.602 176.094 0.081 0.000 1.039 99 V CA 1.731 64.080 62.300 0.082 0.000 1.016 99 V CB -0.655 31.153 31.823 -0.025 0.000 0.650 99 V HN 0.594 nan 8.190 nan 0.000 0.449 100 L N 0.181 121.471 121.223 0.112 0.000 2.351 100 L HA -0.226 4.113 4.340 -0.001 0.000 0.220 100 L C 2.131 179.109 176.870 0.179 0.000 1.127 100 L CA 1.539 56.522 54.840 0.237 0.000 0.786 100 L CB -0.777 41.356 42.059 0.122 0.000 0.914 100 L HN 0.393 nan 8.230 nan 0.000 0.443 101 D N 0.238 120.679 120.400 0.068 0.000 2.310 101 D HA -0.093 4.546 4.640 -0.001 0.000 0.212 101 D C 1.917 178.227 176.300 0.017 0.000 0.965 101 D CA 0.987 55.004 54.000 0.029 0.000 0.879 101 D CB 0.244 41.064 40.800 0.033 0.000 0.921 101 D HN 0.351 nan 8.370 nan 0.000 0.510 102 I N -1.068 119.517 120.570 0.026 0.000 3.136 102 I HA 0.044 4.214 4.170 -0.001 0.000 0.262 102 I C 2.481 178.548 176.117 -0.083 0.000 1.132 102 I CA -0.308 60.969 61.300 -0.038 0.000 1.450 102 I CB -0.011 37.988 38.000 -0.001 0.000 1.315 102 I HN -0.227 nan 8.210 nan 0.000 0.460 103 R N 0.559 121.049 120.500 -0.018 0.000 2.097 103 R HA -0.210 4.129 4.340 -0.001 0.000 0.236 103 R C 2.386 178.634 176.300 -0.087 0.000 1.135 103 R CA 2.128 58.193 56.100 -0.058 0.000 0.934 103 R CB -0.777 29.503 30.300 -0.033 0.000 0.846 103 R HN 0.315 nan 8.270 nan 0.000 0.431 104 Y N -0.244 119.993 120.300 -0.105 0.000 2.200 104 Y HA -0.076 4.474 4.550 -0.001 0.000 0.290 104 Y C 2.546 178.366 175.900 -0.133 0.000 1.137 104 Y CA 1.462 59.509 58.100 -0.089 0.000 1.163 104 Y CB -0.845 37.580 38.460 -0.057 0.000 0.988 104 Y HN 0.244 nan 8.280 nan 0.000 0.518 105 G N -0.972 107.812 108.800 -0.026 0.000 2.527 105 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.219 105 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.219 105 G C 1.483 176.137 174.900 -0.411 0.000 1.117 105 G CA 1.310 46.282 45.100 -0.213 0.000 0.759 105 G HN 0.322 nan 8.290 nan 0.000 0.556 106 V N 0.697 120.414 119.914 -0.328 0.000 2.795 106 V HA -0.045 4.075 4.120 -0.001 0.000 0.243 106 V C 2.933 178.953 176.094 -0.124 0.000 1.069 106 V CA 1.748 63.885 62.300 -0.272 0.000 1.089 106 V CB 0.316 32.041 31.823 -0.163 0.000 0.756 106 V HN 0.533 nan 8.190 nan 0.000 0.471 107 S N 1.991 117.596 115.700 -0.158 0.000 2.489 107 S HA -0.168 4.302 4.470 -0.001 0.000 0.228 107 S C 2.029 176.563 174.600 -0.109 0.000 0.995 107 S CA 1.060 59.129 58.200 -0.219 0.000 0.934 107 S CB -0.361 62.715 63.200 -0.207 0.000 0.771 107 S HN 0.746 nan 8.310 nan 0.000 0.522 108 R N 1.619 122.116 120.500 -0.005 0.000 2.153 108 R HA 0.203 4.543 4.340 -0.001 0.000 0.218 108 R C 2.198 178.570 176.300 0.120 0.000 1.072 108 R CA 1.442 57.594 56.100 0.087 0.000 0.990 108 R CB -0.868 29.478 30.300 0.076 0.000 0.889 108 R HN 0.691 nan 8.270 nan 0.000 0.452 109 I N -3.094 117.555 120.570 0.132 0.000 4.057 109 I HA 0.445 4.615 4.170 -0.001 0.000 0.334 109 I C 1.427 177.754 176.117 0.351 0.000 1.308 109 I CA 0.043 61.520 61.300 0.295 0.000 1.125 109 I CB 0.616 38.837 38.000 0.369 0.000 1.034 109 I HN 0.058 nan 8.210 nan 0.000 0.401 110 A N 0.062 122.873 122.820 -0.015 0.000 2.291 110 A HA 0.216 4.536 4.320 -0.001 0.000 0.220 110 A C 1.065 178.397 177.584 -0.420 0.000 1.262 110 A CA 0.365 52.172 52.037 -0.384 0.000 0.867 110 A CB -0.694 18.063 19.000 -0.405 0.000 0.888 110 A HN 0.567 nan 8.150 nan 0.000 0.487 111 Y N -1.043 119.252 120.300 -0.009 0.000 2.423 111 Y HA 0.217 4.767 4.550 -0.001 0.000 0.257 111 Y C 1.297 177.212 175.900 0.025 0.000 1.087 111 Y CA -0.283 57.808 58.100 -0.015 0.000 1.258 111 Y CB 0.226 38.681 38.460 -0.008 0.000 1.237 111 Y HN 0.284 nan 8.280 nan 0.000 0.517 112 S N 0.555 116.383 115.700 0.213 0.000 2.525 112 S HA 0.312 4.781 4.470 -0.001 0.000 0.290 112 S C 0.414 175.118 174.600 0.173 0.000 1.152 112 S CA -0.734 57.571 58.200 0.175 0.000 1.072 112 S CB 1.343 64.645 63.200 0.169 0.000 1.027 112 S HN 0.186 nan 8.310 nan 0.000 0.500 113 K N 2.090 122.574 120.400 0.140 0.000 2.589 113 K HA 0.174 4.494 4.320 -0.001 0.000 0.192 113 K C -0.144 176.551 176.600 0.158 0.000 1.029 113 K CA 0.418 56.789 56.287 0.139 0.000 1.031 113 K CB -0.191 32.370 32.500 0.102 0.000 0.821 113 K HN 0.460 nan 8.250 nan 0.000 0.502 114 D N -0.103 120.399 120.400 0.171 0.000 2.342 114 D HA 0.037 4.676 4.640 -0.001 0.000 0.221 114 D C -0.613 175.797 176.300 0.183 0.000 1.101 114 D CA -0.143 53.944 54.000 0.145 0.000 0.837 114 D CB -0.089 40.778 40.800 0.111 0.000 0.938 114 D HN 0.141 nan 8.370 nan 0.000 0.508 115 F N 1.151 121.142 119.950 0.069 0.000 2.377 115 F HA 0.400 4.927 4.527 -0.001 0.000 0.328 115 F C 1.263 177.100 175.800 0.062 0.000 1.094 115 F CA -0.092 57.951 58.000 0.072 0.000 1.093 115 F CB 1.085 40.136 39.000 0.086 0.000 1.214 115 F HN -0.232 nan 8.300 nan 0.000 0.518 116 E N 1.021 121.134 120.200 -0.145 0.000 3.556 116 E HA -0.155 4.195 4.350 -0.001 0.000 0.231 116 E C 0.977 177.484 176.600 -0.155 0.000 0.555 116 E CA 1.135 57.537 56.400 0.003 0.000 2.567 116 E CB -1.039 28.754 29.700 0.155 0.000 1.578 116 E HN 0.738 nan 8.360 nan 0.000 0.705 117 T N 0.661 115.118 114.554 -0.161 0.000 2.971 117 T HA 0.345 4.695 4.350 -0.001 0.000 0.252 117 T C 1.934 176.524 174.700 -0.184 0.000 1.022 117 T CA 0.283 62.305 62.100 -0.130 0.000 0.980 117 T CB 0.541 69.377 68.868 -0.053 0.000 1.044 117 T HN -0.000 nan 8.240 nan 0.000 0.501 118 L N 1.357 122.410 121.223 -0.283 0.000 2.095 118 L HA 0.010 4.350 4.340 -0.001 0.000 0.204 118 L C 2.553 179.239 176.870 -0.307 0.000 1.080 118 L CA 1.158 55.854 54.840 -0.239 0.000 0.759 118 L CB -0.258 41.702 42.059 -0.165 0.000 0.914 118 L HN 0.281 nan 8.230 nan 0.000 0.439 119 K N 0.020 119.988 120.400 -0.720 0.000 2.103 119 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 119 K C 0.829 177.181 176.600 -0.414 0.000 1.048 119 K CA 0.965 56.916 56.287 -0.560 0.000 0.930 119 K CB -0.807 31.252 32.500 -0.736 0.000 0.716 119 K HN 0.092 nan 8.250 nan 0.000 0.444 120 V N 2.147 121.861 119.914 -0.333 0.000 2.055 120 V HA 0.073 4.193 4.120 -0.001 0.000 0.248 120 V C 0.040 176.050 176.094 -0.141 0.000 1.476 120 V CA 0.487 62.658 62.300 -0.215 0.000 1.417 120 V CB -0.628 31.099 31.823 -0.160 0.000 1.465 120 V HN 0.416 nan 8.190 nan 0.000 0.502 121 D N 0.568 120.901 120.400 -0.113 0.000 2.284 121 D HA -0.066 4.573 4.640 -0.001 0.000 0.708 121 D C 0.907 177.245 176.300 0.063 0.000 0.639 121 D CA 0.361 54.347 54.000 -0.022 0.000 1.234 121 D CB 0.341 41.138 40.800 -0.005 0.000 1.368 121 D HN 0.521 nan 8.370 nan 0.000 0.350 122 F N 0.454 120.360 119.950 -0.073 0.000 2.581 122 F HA 0.281 4.807 4.527 -0.001 0.000 0.278 122 F C 1.377 177.155 175.800 -0.037 0.000 1.000 122 F CA 0.080 58.053 58.000 -0.045 0.000 1.230 122 F CB -0.520 38.456 39.000 -0.040 0.000 1.008 122 F HN -0.144 nan 8.300 nan 0.000 0.695 123 L N 1.735 122.342 121.223 -1.026 0.000 2.189 123 L HA -0.058 4.281 4.340 -0.001 0.000 0.214 123 L C 1.304 177.981 176.870 -0.322 0.000 1.097 123 L CA 2.029 56.346 54.840 -0.872 0.000 0.764 123 L CB -1.137 40.511 42.059 -0.685 0.000 0.900 123 L HN 0.507 nan 8.230 nan 0.000 0.436 124 S N -2.546 113.034 115.700 -0.200 0.000 2.525 124 S HA 0.411 4.881 4.470 -0.001 0.000 0.242 124 S C 0.613 175.202 174.600 -0.017 0.000 1.164 124 S CA -0.519 57.630 58.200 -0.083 0.000 1.154 124 S CB 0.377 63.529 63.200 -0.080 0.000 0.875 124 S HN 0.273 nan 8.310 nan 0.000 0.482 125 K N 0.119 120.536 120.400 0.029 0.000 2.564 125 K HA 0.268 4.588 4.320 -0.001 0.000 0.177 125 K C 0.473 177.150 176.600 0.129 0.000 1.518 125 K CA 0.139 56.471 56.287 0.075 0.000 1.076 125 K CB 0.191 32.740 32.500 0.082 0.000 1.335 125 K HN 0.318 nan 8.250 nan 0.000 0.571 126 L N -0.277 121.042 121.223 0.161 0.000 2.537 126 L HA 0.370 4.709 4.340 -0.001 0.000 0.224 126 L C -1.687 175.273 176.870 0.150 0.000 1.065 126 L CA 0.291 55.259 54.840 0.214 0.000 0.860 126 L CB 0.329 42.631 42.059 0.406 0.000 1.086 126 L HN -0.168 nan 8.230 nan 0.000 0.482 127 P HA -0.129 nan 4.420 nan 0.000 0.229 127 P C 0.749 178.170 177.300 0.201 0.000 1.150 127 P CA 1.320 64.550 63.100 0.216 0.000 0.765 127 P CB 0.022 31.844 31.700 0.203 0.000 0.783 128 E N -0.516 119.755 120.200 0.119 0.000 2.122 128 E HA -0.036 4.314 4.350 -0.001 0.000 0.190 128 E C 1.903 178.517 176.600 0.022 0.000 0.977 128 E CA 0.937 57.383 56.400 0.078 0.000 0.820 128 E CB -0.418 29.314 29.700 0.054 0.000 0.770 128 E HN 0.384 nan 8.360 nan 0.000 0.462 129 M N -0.056 119.565 119.600 0.035 0.000 2.388 129 M HA 0.085 4.565 4.480 -0.001 0.000 0.265 129 M C 2.003 178.336 176.300 0.056 0.000 1.088 129 M CA 1.147 56.462 55.300 0.025 0.000 1.134 129 M CB -0.324 32.330 32.600 0.090 0.000 1.384 129 M HN -0.009 nan 8.290 nan 0.000 0.447 130 L N 1.221 122.434 121.223 -0.017 0.000 2.201 130 L HA -0.025 4.315 4.340 -0.001 0.000 0.212 130 L C 1.957 178.528 176.870 -0.499 0.000 1.105 130 L CA 1.002 55.732 54.840 -0.183 0.000 0.775 130 L CB -0.388 41.488 42.059 -0.305 0.000 0.913 130 L HN 0.353 nan 8.230 nan 0.000 0.440 131 K N 0.623 120.744 120.400 -0.465 0.000 2.758 131 K HA 0.125 4.445 4.320 -0.001 0.000 0.250 131 K C 0.396 176.877 176.600 -0.198 0.000 1.268 131 K CA 0.022 56.099 56.287 -0.350 0.000 1.228 131 K CB 0.251 32.806 32.500 0.093 0.000 1.715 131 K HN 0.273 nan 8.250 nan 0.000 0.334 132 M N -0.034 119.393 119.600 -0.288 0.000 1.923 132 M HA 0.089 4.569 4.480 -0.001 0.000 0.249 132 M C 0.428 176.414 176.300 -0.523 0.000 1.178 132 M CA 0.203 55.236 55.300 -0.444 0.000 1.033 132 M CB 0.288 32.487 32.600 -0.669 0.000 1.801 132 M HN 0.136 nan 8.290 nan 0.000 0.629 133 F N 1.016 120.840 119.950 -0.209 0.000 2.698 133 F HA 0.144 4.670 4.527 -0.001 0.000 0.295 133 F C 2.203 177.858 175.800 -0.242 0.000 1.124 133 F CA 0.560 58.419 58.000 -0.235 0.000 1.426 133 F CB -0.383 38.447 39.000 -0.282 0.000 1.120 133 F HN 0.099 nan 8.300 nan 0.000 0.583 134 E N 1.457 121.618 120.200 -0.064 0.000 2.012 134 E HA -0.213 4.136 4.350 -0.001 0.000 0.197 134 E C 1.551 178.113 176.600 -0.064 0.000 1.007 134 E CA 2.264 58.626 56.400 -0.063 0.000 0.816 134 E CB -0.355 29.318 29.700 -0.045 0.000 0.762 134 E HN 0.252 nan 8.360 nan 0.000 0.451 135 D N -0.618 119.736 120.400 -0.077 0.000 2.312 135 D HA -0.100 4.540 4.640 -0.001 0.000 0.211 135 D C 1.976 178.183 176.300 -0.155 0.000 0.964 135 D CA 0.593 54.535 54.000 -0.097 0.000 0.877 135 D CB -0.219 40.541 40.800 -0.066 0.000 0.924 135 D HN 0.059 nan 8.370 nan 0.000 0.515 136 R N 0.856 121.266 120.500 -0.150 0.000 2.073 136 R HA 0.005 4.345 4.340 -0.001 0.000 0.234 136 R C 0.772 176.958 176.300 -0.189 0.000 1.134 136 R CA 0.659 56.671 56.100 -0.147 0.000 0.952 136 R CB -0.511 29.715 30.300 -0.123 0.000 0.850 136 R HN 0.080 nan 8.270 nan 0.000 0.433 137 L N 0.662 121.780 121.223 -0.175 0.000 2.454 137 L HA 0.095 4.435 4.340 -0.001 0.000 0.284 137 L C 0.641 177.382 176.870 -0.215 0.000 1.139 137 L CA -0.358 54.367 54.840 -0.192 0.000 0.911 137 L CB 0.591 42.534 42.059 -0.193 0.000 1.262 137 L HN 0.428 nan 8.230 nan 0.000 0.453 138 C N 0.785 119.888 119.300 -0.330 0.000 3.235 138 C HA 0.084 4.544 4.460 -0.001 0.000 0.222 138 C C 2.308 177.116 174.990 -0.302 0.000 2.525 138 C CA 0.239 59.033 59.018 -0.374 0.000 1.216 138 C CB -0.260 27.122 27.740 -0.597 0.000 1.314 138 C HN 0.938 nan 8.230 nan 0.000 0.705 139 H N 2.265 121.319 119.070 -0.026 0.000 2.415 139 H HA 0.191 4.747 4.556 -0.001 0.000 0.297 139 H C 0.525 175.838 175.328 -0.026 0.000 1.048 139 H CA 0.627 56.663 56.048 -0.022 0.000 1.365 139 H CB -0.398 29.354 29.762 -0.016 0.000 1.421 139 H HN 0.464 nan 8.280 nan 0.000 0.533 140 K N 2.420 122.842 120.400 0.036 0.000 2.310 140 K HA 0.110 4.430 4.320 -0.001 0.000 0.290 140 K C 0.659 177.227 176.600 -0.054 0.000 1.077 140 K CA 0.450 56.755 56.287 0.030 0.000 0.922 140 K CB 1.290 33.827 32.500 0.061 0.000 1.057 140 K HN 0.308 nan 8.250 nan 0.000 0.479 141 T N 1.090 115.601 114.554 -0.071 0.000 2.570 141 T HA -0.272 4.078 4.350 -0.001 0.000 0.266 141 T C 0.949 175.477 174.700 -0.287 0.000 1.071 141 T CA 1.151 63.128 62.100 -0.205 0.000 1.172 141 T CB -0.616 68.090 68.868 -0.271 0.000 0.864 141 T HN 0.513 nan 8.240 nan 0.000 0.421 142 Y N 0.341 120.648 120.300 0.011 0.000 2.370 142 Y HA 0.515 5.065 4.550 -0.001 0.000 0.377 142 Y C 1.596 177.444 175.900 -0.087 0.000 1.371 142 Y CA -1.129 56.984 58.100 0.022 0.000 1.756 142 Y CB -0.095 38.377 38.460 0.019 0.000 1.693 142 Y HN -0.057 nan 8.280 nan 0.000 0.595 143 L N 0.758 122.027 121.223 0.077 0.000 2.478 143 L HA 0.008 4.348 4.340 -0.001 0.000 0.223 143 L C 0.781 177.642 176.870 -0.016 0.000 1.140 143 L CA 1.333 56.133 54.840 -0.068 0.000 0.842 143 L CB -0.450 41.530 42.059 -0.133 0.000 0.953 143 L HN 0.554 nan 8.230 nan 0.000 0.452 144 N N -0.482 118.235 118.700 0.029 0.000 2.471 144 N HA 0.291 5.030 4.740 -0.001 0.000 0.270 144 N C 0.055 175.607 175.510 0.070 0.000 1.490 144 N CA 0.704 53.769 53.050 0.026 0.000 0.850 144 N CB 0.582 39.062 38.487 -0.012 0.000 1.411 144 N HN 0.190 nan 8.380 nan 0.000 0.488 145 G N 0.453 109.310 108.800 0.094 0.000 2.447 145 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.220 145 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.220 145 G C 0.087 175.066 174.900 0.132 0.000 1.261 145 G CA 0.088 45.251 45.100 0.105 0.000 1.000 145 G HN 0.203 nan 8.290 nan 0.000 0.515 146 D N 0.348 120.770 120.400 0.036 0.000 2.098 146 D HA -0.054 4.586 4.640 -0.001 0.000 0.207 146 D C 1.226 177.495 176.300 -0.053 0.000 0.979 146 D CA 1.557 55.535 54.000 -0.037 0.000 0.878 146 D CB -0.836 39.733 40.800 -0.385 0.000 1.028 146 D HN 0.622 nan 8.370 nan 0.000 0.452 147 H N 0.550 119.657 119.070 0.063 0.000 3.254 147 H HA 0.124 4.680 4.556 -0.001 0.000 0.253 147 H C 0.666 175.910 175.328 -0.139 0.000 0.853 147 H CA -0.473 55.564 56.048 -0.017 0.000 1.404 147 H CB -0.470 29.300 29.762 0.014 0.000 1.483 147 H HN -0.173 nan 8.280 nan 0.000 0.522 148 V N 3.479 123.226 119.914 -0.278 0.000 3.531 148 V HA -0.119 4.000 4.120 -0.001 0.000 0.289 148 V C 0.968 176.894 176.094 -0.280 0.000 1.253 148 V CA 0.985 62.999 62.300 -0.478 0.000 1.362 148 V CB 0.223 31.560 31.823 -0.810 0.000 1.054 148 V HN 1.033 nan 8.190 nan 0.000 0.514 149 T N -0.637 113.740 114.554 -0.296 0.000 2.916 149 T HA 0.445 4.795 4.350 -0.001 0.000 0.305 149 T C 0.517 175.088 174.700 -0.216 0.000 1.119 149 T CA -0.031 61.922 62.100 -0.244 0.000 1.008 149 T CB 1.447 70.168 68.868 -0.246 0.000 1.129 149 T HN 0.834 nan 8.240 nan 0.000 0.480 150 H N -0.188 118.889 119.070 0.011 0.000 2.422 150 H HA 0.003 4.559 4.556 -0.001 0.000 0.298 150 H C -1.372 174.004 175.328 0.079 0.000 1.098 150 H CA 1.264 57.391 56.048 0.131 0.000 1.315 150 H CB -2.126 27.681 29.762 0.075 0.000 1.382 150 H HN 0.408 nan 8.280 nan 0.000 0.523 151 P HA -0.092 nan 4.420 nan 0.000 0.225 151 P C 0.532 177.811 177.300 -0.034 0.000 1.148 151 P CA 1.362 64.441 63.100 -0.035 0.000 0.779 151 P CB 0.137 31.781 31.700 -0.092 0.000 0.780 152 D N -1.982 118.348 120.400 -0.117 0.000 2.347 152 D HA -0.016 4.623 4.640 -0.001 0.000 0.215 152 D C 1.135 177.310 176.300 -0.209 0.000 0.976 152 D CA 0.885 54.834 54.000 -0.085 0.000 0.884 152 D CB -0.291 40.324 40.800 -0.308 0.000 0.915 152 D HN 0.226 nan 8.370 nan 0.000 0.526 153 F N -0.261 119.758 119.950 0.114 0.000 2.678 153 F HA 0.239 4.766 4.527 -0.001 0.000 0.291 153 F C 2.230 178.090 175.800 0.100 0.000 1.123 153 F CA 0.204 58.273 58.000 0.116 0.000 1.395 153 F CB -0.138 38.886 39.000 0.040 0.000 1.121 153 F HN -0.153 nan 8.300 nan 0.000 0.592 154 M N -0.840 118.879 119.600 0.200 0.000 2.193 154 M HA -0.065 4.415 4.480 -0.001 0.000 0.265 154 M C 2.139 178.459 176.300 0.033 0.000 1.071 154 M CA 1.217 56.576 55.300 0.098 0.000 1.140 154 M CB -0.437 32.212 32.600 0.082 0.000 1.369 154 M HN 0.175 nan 8.290 nan 0.000 0.423 155 L N -0.278 120.959 121.223 0.024 0.000 2.056 155 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 155 L C 2.464 179.387 176.870 0.088 0.000 1.078 155 L CA 1.790 56.596 54.840 -0.056 0.000 0.749 155 L CB -0.877 41.066 42.059 -0.193 0.000 0.901 155 L HN 0.300 nan 8.230 nan 0.000 0.433 156 Y N 0.170 120.535 120.300 0.109 0.000 2.274 156 Y HA -0.237 4.312 4.550 -0.001 0.000 0.290 156 Y C 2.130 178.036 175.900 0.010 0.000 1.145 156 Y CA 1.967 60.093 58.100 0.042 0.000 1.203 156 Y CB -0.560 37.848 38.460 -0.086 0.000 0.984 156 Y HN 0.489 nan 8.280 nan 0.000 0.533 157 D N -0.198 120.078 120.400 -0.207 0.000 2.234 157 D HA -0.030 4.610 4.640 -0.001 0.000 0.205 157 D C 2.168 178.323 176.300 -0.241 0.000 0.962 157 D CA 1.037 54.853 54.000 -0.307 0.000 0.855 157 D CB -0.171 40.544 40.800 -0.143 0.000 0.951 157 D HN 0.404 nan 8.370 nan 0.000 0.500 158 A N 0.650 123.378 122.820 -0.153 0.000 1.829 158 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 158 A C 1.189 178.686 177.584 -0.145 0.000 1.207 158 A CA 1.523 53.480 52.037 -0.134 0.000 0.622 158 A CB -1.333 17.587 19.000 -0.133 0.000 0.846 158 A HN 0.359 nan 8.150 nan 0.000 0.447 159 L N -1.416 119.736 121.223 -0.118 0.000 2.530 159 L HA 0.453 4.792 4.340 -0.001 0.000 0.247 159 L C -0.050 176.709 176.870 -0.186 0.000 1.416 159 L CA 1.397 56.183 54.840 -0.090 0.000 1.202 159 L CB -1.085 40.971 42.059 -0.005 0.000 1.415 159 L HN 0.436 nan 8.230 nan 0.000 0.443 160 D N -0.534 119.688 120.400 -0.298 0.000 3.603 160 D HA 0.042 4.682 4.640 -0.001 0.000 0.284 160 D C 0.161 176.069 176.300 -0.653 0.000 1.200 160 D CA 0.203 53.872 54.000 -0.552 0.000 0.850 160 D CB -0.024 40.431 40.800 -0.576 0.000 1.770 160 D HN 0.027 nan 8.370 nan 0.000 0.383 161 V N 0.169 119.881 119.914 -0.336 0.000 3.777 161 V HA 0.113 4.233 4.120 -0.001 0.000 0.285 161 V C 1.129 177.218 176.094 -0.008 0.000 1.668 161 V CA 0.652 62.885 62.300 -0.112 0.000 1.178 161 V CB 1.304 33.055 31.823 -0.121 0.000 0.962 161 V HN 0.239 nan 8.190 nan 0.000 0.411 162 V N -3.660 116.217 119.914 -0.061 0.000 3.431 162 V HA 0.316 4.435 4.120 -0.001 0.000 0.255 162 V C 1.555 177.641 176.094 -0.013 0.000 1.403 162 V CA 0.232 62.533 62.300 0.002 0.000 1.101 162 V CB 0.562 32.440 31.823 0.091 0.000 0.891 162 V HN 0.313 nan 8.190 nan 0.000 0.446 163 L N -0.550 120.664 121.223 -0.014 0.000 2.418 163 L HA 0.270 4.610 4.340 -0.001 0.000 0.218 163 L C 2.181 179.195 176.870 0.240 0.000 1.125 163 L CA 1.469 56.351 54.840 0.070 0.000 0.835 163 L CB -0.773 41.315 42.059 0.049 0.000 0.953 163 L HN 0.327 nan 8.230 nan 0.000 0.454 164 Y N -1.760 118.584 120.300 0.073 0.000 2.519 164 Y HA 0.013 4.563 4.550 -0.001 0.000 0.287 164 Y C 2.212 178.165 175.900 0.088 0.000 1.128 164 Y CA 0.476 58.690 58.100 0.190 0.000 1.282 164 Y CB -0.360 38.274 38.460 0.290 0.000 1.027 164 Y HN 0.248 nan 8.280 nan 0.000 0.551 165 M N -0.956 118.644 119.600 -0.000 0.000 2.447 165 M HA 0.080 4.559 4.480 -0.001 0.000 0.266 165 M C -0.748 175.521 176.300 -0.053 0.000 1.120 165 M CA 1.437 56.619 55.300 -0.197 0.000 1.166 165 M CB 0.691 33.078 32.600 -0.356 0.000 1.349 165 M HN -0.138 nan 8.290 nan 0.000 0.463 166 D N -0.118 120.278 120.400 -0.007 0.000 2.365 166 D HA 0.264 4.904 4.640 -0.001 0.000 0.235 166 D C -2.205 174.128 176.300 0.054 0.000 1.368 166 D CA -1.187 52.817 54.000 0.006 0.000 1.001 166 D CB 1.959 42.728 40.800 -0.052 0.000 1.364 166 D HN 0.009 nan 8.370 nan 0.000 0.577 167 P HA -0.052 nan 4.420 nan 0.000 0.225 167 P C 1.231 178.574 177.300 0.073 0.000 1.156 167 P CA 0.419 63.579 63.100 0.100 0.000 0.787 167 P CB 0.283 32.050 31.700 0.111 0.000 0.802 168 M N -1.613 118.016 119.600 0.048 0.000 2.595 168 M HA 0.003 4.483 4.480 -0.001 0.000 0.248 168 M C 1.849 178.172 176.300 0.037 0.000 1.119 168 M CA 0.376 55.696 55.300 0.034 0.000 1.079 168 M CB -1.436 31.172 32.600 0.014 0.000 1.472 168 M HN 0.036 nan 8.290 nan 0.000 0.501 169 C N 0.222 119.553 119.300 0.051 0.000 2.500 169 C HA -0.018 4.442 4.460 -0.001 0.000 0.279 169 C C 2.042 177.118 174.990 0.143 0.000 1.288 169 C CA 0.147 59.212 59.018 0.078 0.000 1.710 169 C CB -0.695 27.081 27.740 0.061 0.000 2.052 169 C HN 0.369 nan 8.230 nan 0.000 0.488 170 L N 1.382 122.687 121.223 0.137 0.000 2.912 170 L HA 0.056 4.396 4.340 -0.001 0.000 0.246 170 L C 0.332 177.290 176.870 0.147 0.000 1.371 170 L CA 0.784 55.730 54.840 0.177 0.000 1.196 170 L CB -0.688 41.456 42.059 0.142 0.000 1.596 170 L HN 0.340 nan 8.230 nan 0.000 0.429 171 D N -0.662 119.804 120.400 0.110 0.000 2.626 171 D HA 0.175 4.814 4.640 -0.001 0.000 0.274 171 D C 1.645 177.932 176.300 -0.020 0.000 1.045 171 D CA 0.633 54.660 54.000 0.046 0.000 0.925 171 D CB 0.255 41.066 40.800 0.019 0.000 1.260 171 D HN 0.209 nan 8.370 nan 0.000 0.490 172 A N 0.077 122.822 122.820 -0.126 0.000 2.416 172 A HA 0.325 4.644 4.320 -0.001 0.000 0.252 172 A C -0.666 176.468 177.584 -0.749 0.000 1.353 172 A CA 0.129 51.927 52.037 -0.398 0.000 0.996 172 A CB -0.909 17.785 19.000 -0.509 0.000 0.961 172 A HN 0.113 nan 8.150 nan 0.000 0.523 173 F N -0.839 119.125 119.950 0.024 0.000 3.483 173 F HA 0.274 4.800 4.527 -0.001 0.000 0.402 173 F C -2.262 173.558 175.800 0.034 0.000 1.202 173 F CA -1.581 56.436 58.000 0.029 0.000 1.337 173 F CB 1.702 40.727 39.000 0.041 0.000 2.157 173 F HN 0.013 nan 8.300 nan 0.000 0.723 174 P HA -0.001 nan 4.420 nan 0.000 0.240 174 P C 1.228 178.592 177.300 0.106 0.000 1.190 174 P CA 0.760 63.924 63.100 0.107 0.000 0.781 174 P CB 0.538 32.273 31.700 0.059 0.000 0.931 175 K N -0.487 119.988 120.400 0.124 0.000 2.365 175 K HA 0.152 4.471 4.320 -0.001 0.000 0.197 175 K C 1.916 178.579 176.600 0.106 0.000 1.042 175 K CA 0.526 56.864 56.287 0.084 0.000 0.987 175 K CB -0.332 32.201 32.500 0.054 0.000 0.779 175 K HN 0.110 nan 8.250 nan 0.000 0.484 176 L N -0.707 120.602 121.223 0.144 0.000 2.408 176 L HA -0.004 4.335 4.340 -0.001 0.000 0.215 176 L C 1.688 178.684 176.870 0.211 0.000 1.081 176 L CA 0.112 55.062 54.840 0.183 0.000 0.840 176 L CB 0.169 42.301 42.059 0.121 0.000 1.002 176 L HN -0.066 nan 8.230 nan 0.000 0.468 177 V N -0.398 119.612 119.914 0.161 0.000 2.343 177 V HA -0.362 3.758 4.120 -0.001 0.000 0.247 177 V C 2.647 178.800 176.094 0.097 0.000 1.051 177 V CA 2.024 64.400 62.300 0.127 0.000 1.036 177 V CB -0.559 31.326 31.823 0.103 0.000 0.654 177 V HN 0.699 nan 8.190 nan 0.000 0.451 178 C N -0.050 119.303 119.300 0.088 0.000 2.446 178 C HA -0.156 4.304 4.460 -0.001 0.000 0.277 178 C C 2.591 177.603 174.990 0.036 0.000 1.275 178 C CA 0.989 60.034 59.018 0.046 0.000 1.727 178 C CB -1.077 26.681 27.740 0.029 0.000 2.010 178 C HN 0.620 nan 8.230 nan 0.000 0.486 179 F N 2.999 122.914 119.950 -0.058 0.000 2.031 179 F HA -0.122 4.405 4.527 -0.001 0.000 0.295 179 F C 2.410 178.181 175.800 -0.049 0.000 1.133 179 F CA 2.621 60.570 58.000 -0.085 0.000 1.188 179 F CB -0.952 38.004 39.000 -0.072 0.000 0.974 179 F HN 0.287 nan 8.300 nan 0.000 0.473 180 K N 0.391 120.735 120.400 -0.093 0.000 2.366 180 K HA -0.235 4.085 4.320 -0.001 0.000 0.202 180 K C 1.639 178.100 176.600 -0.232 0.000 1.045 180 K CA 2.006 58.223 56.287 -0.116 0.000 0.934 180 K CB -0.211 32.417 32.500 0.213 0.000 0.746 180 K HN 0.440 nan 8.250 nan 0.000 0.470 181 K N -0.452 119.834 120.400 -0.189 0.000 2.287 181 K HA 0.111 4.430 4.320 -0.001 0.000 0.199 181 K C 1.902 178.371 176.600 -0.219 0.000 1.061 181 K CA -0.080 56.114 56.287 -0.155 0.000 0.976 181 K CB 0.107 32.578 32.500 -0.048 0.000 0.898 181 K HN 0.001 nan 8.250 nan 0.000 0.492 182 R N 1.136 121.503 120.500 -0.222 0.000 2.377 182 R HA -0.034 4.306 4.340 -0.001 0.000 0.207 182 R C 1.412 177.614 176.300 -0.163 0.000 1.075 182 R CA 0.639 56.638 56.100 -0.170 0.000 1.035 182 R CB 0.003 30.191 30.300 -0.187 0.000 0.857 182 R HN 0.171 nan 8.270 nan 0.000 0.475 183 I N 0.034 120.360 120.570 -0.407 0.000 3.445 183 I HA -0.078 4.091 4.170 -0.001 0.000 0.288 183 I C 1.065 176.959 176.117 -0.372 0.000 1.198 183 I CA 0.548 61.572 61.300 -0.461 0.000 1.417 183 I CB 0.446 37.884 38.000 -0.936 0.000 1.205 183 I HN 0.075 nan 8.210 nan 0.000 0.448 184 E N 0.472 120.405 120.200 -0.444 0.000 2.403 184 E HA 0.222 4.572 4.350 -0.001 0.000 0.187 184 E C 1.453 177.986 176.600 -0.113 0.000 1.073 184 E CA 0.581 56.834 56.400 -0.246 0.000 0.888 184 E CB 0.151 29.729 29.700 -0.204 0.000 1.035 184 E HN 0.413 nan 8.360 nan 0.000 0.471 185 A N 1.735 124.495 122.820 -0.099 0.000 1.956 185 A HA 0.152 4.472 4.320 -0.001 0.000 0.212 185 A C 1.277 178.854 177.584 -0.010 0.000 1.188 185 A CA -0.219 51.793 52.037 -0.042 0.000 0.675 185 A CB -0.354 18.625 19.000 -0.035 0.000 0.845 185 A HN 0.333 nan 8.150 nan 0.000 0.455 186 I N -1.261 119.314 120.570 0.008 0.000 2.598 186 I HA 0.174 4.343 4.170 -0.001 0.000 0.284 186 I C -1.911 174.200 176.117 -0.011 0.000 1.140 186 I CA -1.624 59.681 61.300 0.010 0.000 1.420 186 I CB 0.186 38.206 38.000 0.035 0.000 1.387 186 I HN -0.075 nan 8.210 nan 0.000 0.553 187 P HA -0.249 nan 4.420 nan 0.000 0.217 187 P C 1.264 178.551 177.300 -0.022 0.000 1.148 187 P CA 1.585 64.671 63.100 -0.023 0.000 0.834 187 P CB -0.032 31.649 31.700 -0.032 0.000 0.783 188 Q N -1.116 118.649 119.800 -0.058 0.000 2.061 188 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 188 Q C 1.978 177.985 176.000 0.011 0.000 0.984 188 Q CA 1.209 56.974 55.803 -0.064 0.000 0.846 188 Q CB -0.843 27.788 28.738 -0.178 0.000 0.902 188 Q HN 0.283 nan 8.270 nan 0.000 0.421 189 I N 1.304 121.901 120.570 0.044 0.000 2.400 189 I HA -0.135 4.035 4.170 -0.001 0.000 0.248 189 I C 1.978 178.158 176.117 0.105 0.000 1.109 189 I CA 1.056 62.423 61.300 0.112 0.000 1.425 189 I CB -1.110 36.966 38.000 0.128 0.000 1.094 189 I HN 0.178 nan 8.210 nan 0.000 0.425 190 D N 1.553 121.976 120.400 0.039 0.000 2.204 190 D HA -0.259 4.381 4.640 -0.001 0.000 0.189 190 D C 1.997 178.305 176.300 0.015 0.000 1.006 190 D CA 1.843 55.849 54.000 0.010 0.000 0.855 190 D CB 0.211 41.010 40.800 -0.001 0.000 0.946 190 D HN -0.035 nan 8.370 nan 0.000 0.448 191 K N -0.738 119.683 120.400 0.036 0.000 2.362 191 K HA -0.129 4.191 4.320 -0.001 0.000 0.200 191 K C 1.918 178.563 176.600 0.074 0.000 1.046 191 K CA 0.451 56.761 56.287 0.038 0.000 0.952 191 K CB -0.549 31.973 32.500 0.037 0.000 0.753 191 K HN 0.462 nan 8.250 nan 0.000 0.466 192 Y N 1.060 121.347 120.300 -0.022 0.000 2.184 192 Y HA -0.134 4.415 4.550 -0.001 0.000 0.290 192 Y C 1.765 177.641 175.900 -0.040 0.000 1.129 192 Y CA 0.993 59.099 58.100 0.009 0.000 1.144 192 Y CB -0.242 38.243 38.460 0.042 0.000 0.995 192 Y HN -0.167 nan 8.280 nan 0.000 0.513 193 L N 1.030 122.054 121.223 -0.332 0.000 2.131 193 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 193 L C 1.760 178.391 176.870 -0.399 0.000 1.092 193 L CA 1.799 56.182 54.840 -0.762 0.000 0.759 193 L CB -0.758 40.944 42.059 -0.596 0.000 0.903 193 L HN 0.232 nan 8.230 nan 0.000 0.435 194 K N -1.403 118.880 120.400 -0.195 0.000 2.469 194 K HA 0.164 4.484 4.320 -0.001 0.000 0.201 194 K C 0.728 177.286 176.600 -0.070 0.000 1.028 194 K CA -0.015 56.210 56.287 -0.103 0.000 1.170 194 K CB 0.192 32.654 32.500 -0.063 0.000 0.874 194 K HN 0.116 nan 8.250 nan 0.000 0.507 195 S N 0.978 116.622 115.700 -0.094 0.000 2.687 195 S HA 0.116 4.585 4.470 -0.001 0.000 0.283 195 S C 0.854 175.438 174.600 -0.027 0.000 1.170 195 S CA -0.777 57.399 58.200 -0.040 0.000 1.008 195 S CB 1.265 64.467 63.200 0.004 0.000 1.026 195 S HN 0.292 nan 8.310 nan 0.000 0.541 196 S N 1.730 117.431 115.700 0.001 0.000 2.840 196 S HA 0.266 4.736 4.470 -0.001 0.000 0.235 196 S C 0.501 175.114 174.600 0.021 0.000 0.968 196 S CA -0.221 57.983 58.200 0.007 0.000 1.026 196 S CB -0.438 62.765 63.200 0.004 0.000 0.788 196 S HN 0.694 nan 8.310 nan 0.000 0.487 197 K N -0.594 119.821 120.400 0.025 0.000 2.491 197 K HA 0.133 4.453 4.320 -0.001 0.000 0.211 197 K C -0.449 176.174 176.600 0.039 0.000 1.210 197 K CA -0.406 55.927 56.287 0.076 0.000 1.003 197 K CB 0.155 32.769 32.500 0.190 0.000 1.009 197 K HN 0.463 nan 8.250 nan 0.000 0.577 198 Y N 2.580 122.696 120.300 -0.307 0.000 2.425 198 Y HA 0.184 4.734 4.550 -0.001 0.000 0.331 198 Y C -0.064 175.791 175.900 -0.075 0.000 1.157 198 Y CA -0.328 57.534 58.100 -0.398 0.000 1.372 198 Y CB 0.360 38.524 38.460 -0.495 0.000 1.253 198 Y HN -0.076 nan 8.280 nan 0.000 0.536 199 I N 6.649 126.905 120.570 -0.523 0.000 2.410 199 I HA 0.493 4.663 4.170 -0.001 0.000 0.286 199 I C 0.195 176.037 176.117 -0.457 0.000 1.009 199 I CA -0.615 60.528 61.300 -0.262 0.000 1.111 199 I CB 1.238 39.227 38.000 -0.020 0.000 1.262 199 I HN 0.773 nan 8.210 nan 0.000 0.443 200 A N 6.609 129.334 122.820 -0.158 0.000 3.176 200 A HA 0.297 4.616 4.320 -0.001 0.000 0.182 200 A C 0.023 177.644 177.584 0.061 0.000 2.036 200 A CA -0.351 51.682 52.037 -0.006 0.000 0.938 200 A CB -0.057 19.072 19.000 0.215 0.000 1.909 200 A HN 0.728 nan 8.150 nan 0.000 0.760 201 W N 0.471 121.721 121.300 -0.083 0.000 2.672 201 W HA 0.046 4.705 4.660 -0.001 0.000 0.329 201 W C -2.378 173.942 176.519 -0.332 0.000 1.085 201 W CA 0.077 57.309 57.345 -0.188 0.000 1.303 201 W CB -0.150 29.209 29.460 -0.169 0.000 1.150 201 W HN 0.316 nan 8.180 nan 0.000 0.561 202 P HA 0.024 nan 4.420 nan 0.000 0.276 202 P C 0.531 177.426 177.300 -0.675 0.000 1.261 202 P CA -0.131 62.648 63.100 -0.535 0.000 0.800 202 P CB 0.787 32.072 31.700 -0.692 0.000 1.066 203 L N -1.190 119.481 121.223 -0.920 0.000 2.425 203 L HA 0.231 4.570 4.340 -0.001 0.000 0.215 203 L C 0.580 177.105 176.870 -0.576 0.000 1.065 203 L CA 1.376 55.774 54.840 -0.736 0.000 0.842 203 L CB -0.987 40.515 42.059 -0.928 0.000 1.033 203 L HN 0.395 nan 8.230 nan 0.000 0.474 204 Q N -0.033 119.375 119.800 -0.655 0.000 2.414 204 Q HA 0.556 4.896 4.340 -0.001 0.000 0.256 204 Q C 0.022 175.836 176.000 -0.309 0.000 0.974 204 Q CA 0.239 55.731 55.803 -0.518 0.000 0.723 204 Q CB 1.452 29.774 28.738 -0.693 0.000 1.281 204 Q HN 0.404 nan 8.270 nan 0.000 0.470 205 G N 1.775 110.500 108.800 -0.126 0.000 2.774 205 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.279 205 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.279 205 G C -0.943 173.751 174.900 -0.342 0.000 1.372 205 G CA -0.381 44.643 45.100 -0.126 0.000 0.913 205 G HN 0.469 nan 8.290 nan 0.000 0.562 206 W N 1.154 122.354 121.300 -0.167 0.000 2.469 206 W HA 0.508 5.168 4.660 -0.001 0.000 0.320 206 W C 1.083 177.559 176.519 -0.071 0.000 1.086 206 W CA 0.325 57.582 57.345 -0.147 0.000 1.211 206 W CB 1.462 30.810 29.460 -0.185 0.000 1.298 206 W HN 0.911 nan 8.180 nan 0.000 0.525 207 Q N 1.511 121.433 119.800 0.203 0.000 2.725 207 Q HA -0.389 3.951 4.340 -0.001 0.000 0.193 207 Q C 1.357 177.398 176.000 0.067 0.000 2.847 207 Q CA 2.941 58.815 55.803 0.118 0.000 0.253 207 Q CB -2.361 26.441 28.738 0.105 0.000 0.316 207 Q HN 0.828 nan 8.270 nan 0.000 0.419 208 A N -0.749 122.134 122.820 0.105 0.000 5.149 208 A HA -0.391 3.928 4.320 -0.001 0.000 0.344 208 A C 1.415 179.009 177.584 0.017 0.000 1.715 208 A CA 4.826 56.933 52.037 0.115 0.000 0.700 208 A CB -1.879 17.124 19.000 0.005 0.000 1.461 208 A HN 1.109 nan 8.150 nan 0.000 0.399 209 T N -4.508 109.983 114.554 -0.105 0.000 3.680 209 T HA 0.290 4.640 4.350 -0.001 0.000 0.299 209 T C 0.923 175.532 174.700 -0.153 0.000 0.922 209 T CA 1.060 63.085 62.100 -0.125 0.000 1.100 209 T CB -0.109 68.637 68.868 -0.204 0.000 1.149 209 T HN 1.186 nan 8.240 nan 0.000 0.507 210 F N 2.105 121.772 119.950 -0.472 0.000 2.727 210 F HA 0.571 5.098 4.527 -0.001 0.000 0.302 210 F C 1.727 177.396 175.800 -0.218 0.000 1.107 210 F CA 0.575 58.369 58.000 -0.343 0.000 1.277 210 F CB -0.378 38.295 39.000 -0.546 0.000 1.079 210 F HN 0.147 nan 8.300 nan 0.000 0.594 211 G N 0.976 109.469 108.800 -0.512 0.000 2.666 211 G HA2 0.154 4.114 3.960 -0.001 0.000 0.215 211 G HA3 0.154 4.114 3.960 -0.001 0.000 0.215 211 G C 1.174 175.894 174.900 -0.301 0.000 1.294 211 G CA 0.891 45.657 45.100 -0.557 0.000 0.811 211 G HN 0.959 nan 8.290 nan 0.000 0.594 212 G N -1.427 107.347 108.800 -0.044 0.000 2.726 212 G HA2 0.415 4.375 3.960 -0.001 0.000 0.261 212 G HA3 0.415 4.375 3.960 -0.001 0.000 0.261 212 G C 0.258 175.306 174.900 0.247 0.000 1.352 212 G CA 0.216 45.402 45.100 0.144 0.000 0.906 212 G HN 2.065 nan 8.290 nan 0.000 0.566 213 G N -1.861 107.117 108.800 0.297 0.000 2.442 213 G HA2 0.720 4.680 3.960 -0.001 0.000 0.296 213 G HA3 0.720 4.680 3.960 -0.001 0.000 0.296 213 G C -0.661 174.332 174.900 0.156 0.000 1.564 213 G CA 0.663 45.965 45.100 0.337 0.000 0.828 213 G HN 1.893 nan 8.290 nan 0.000 0.571 214 D N -1.769 118.692 120.400 0.101 0.000 3.042 214 D HA 0.075 4.714 4.640 -0.001 0.000 0.512 214 D C 0.268 176.649 176.300 0.135 0.000 0.886 214 D CA 0.092 54.131 54.000 0.065 0.000 1.043 214 D CB -1.205 39.572 40.800 -0.038 0.000 1.677 214 D HN 0.919 nan 8.370 nan 0.000 0.301 215 H N -0.024 119.161 119.070 0.191 0.000 4.071 215 H HA -0.099 4.457 4.556 -0.001 0.000 0.256 215 H C -2.421 172.965 175.328 0.097 0.000 0.616 215 H CA 0.742 56.884 56.048 0.157 0.000 0.796 215 H CB -0.822 29.024 29.762 0.140 0.000 1.005 215 H HN -0.031 nan 8.280 nan 0.000 0.466 216 P HA -0.162 nan 4.420 nan 0.000 0.031 216 P C -2.191 175.153 177.300 0.072 0.000 0.512 216 P CA 0.565 63.750 63.100 0.142 0.000 1.035 216 P CB -0.738 31.037 31.700 0.124 0.000 1.839 217 P HA 0.431 nan 4.420 nan 0.000 0.321 217 P C 0.451 177.691 177.300 -0.099 0.000 1.304 217 P CA -0.169 62.886 63.100 -0.075 0.000 0.759 217 P CB 1.534 33.116 31.700 -0.197 0.000 1.385 218 K N -2.824 117.492 120.400 -0.141 0.000 2.901 218 K HA 0.022 4.342 4.320 -0.001 0.000 0.269 218 K C 1.350 177.881 176.600 -0.115 0.000 2.867 218 K CA 0.973 57.191 56.287 -0.115 0.000 1.551 218 K CB -1.034 31.441 32.500 -0.042 0.000 3.095 218 K HN 0.237 nan 8.250 nan 0.000 0.353 219 S N 0.315 115.969 115.700 -0.077 0.000 4.157 219 S HA -0.326 4.143 4.470 -0.001 0.000 0.538 219 S C 0.282 174.847 174.600 -0.057 0.000 1.476 219 S CA 2.260 60.421 58.200 -0.065 0.000 3.851 219 S CB -1.820 61.330 63.200 -0.083 0.000 1.659 219 S HN 0.721 nan 8.310 nan 0.000 0.454 220 D N 1.456 121.810 120.400 -0.075 0.000 2.319 220 D HA 0.227 4.866 4.640 -0.001 0.000 0.235 220 D C 0.299 176.573 176.300 -0.043 0.000 1.304 220 D CA 0.252 54.216 54.000 -0.059 0.000 0.894 220 D CB -0.002 40.755 40.800 -0.072 0.000 1.183 220 D HN 0.397 nan 8.370 nan 0.000 0.472 221 L N 1.232 122.436 121.223 -0.032 0.000 2.559 221 L HA 0.143 4.482 4.340 -0.001 0.000 0.282 221 L C 0.038 176.894 176.870 -0.023 0.000 1.232 221 L CA 0.073 54.901 54.840 -0.021 0.000 0.885 221 L CB 0.423 42.471 42.059 -0.019 0.000 1.131 221 L HN 0.191 nan 8.230 nan 0.000 0.498 222 V N 3.626 123.534 119.914 -0.011 0.000 3.302 222 V HA 0.619 4.738 4.120 -0.001 0.000 0.316 222 V C -1.512 174.580 176.094 -0.002 0.000 1.111 222 V CA -1.030 61.268 62.300 -0.005 0.000 1.029 222 V CB 0.379 32.211 31.823 0.015 0.000 1.170 222 V HN 0.867 nan 8.190 nan 0.000 0.452 223 P HA -0.105 nan 4.420 nan 0.000 0.203 223 P C 0.084 177.381 177.300 -0.006 0.000 1.087 223 P CA 1.322 64.423 63.100 0.002 0.000 0.952 223 P CB -0.045 31.659 31.700 0.007 0.000 0.758 224 R N -0.115 120.377 120.500 -0.013 0.000 2.346 224 R HA 0.455 4.795 4.340 -0.001 0.000 0.311 224 R C 0.863 177.159 176.300 -0.008 0.000 0.983 224 R CA 0.074 56.166 56.100 -0.014 0.000 0.880 224 R CB 1.185 31.471 30.300 -0.022 0.000 1.100 224 R HN 0.251 nan 8.270 nan 0.000 0.453 225 G N 0.203 109.008 108.800 0.010 0.000 2.964 225 G HA2 0.110 4.069 3.960 -0.001 0.000 0.191 225 G HA3 0.110 4.069 3.960 -0.001 0.000 0.191 225 G C 0.321 175.269 174.900 0.080 0.000 1.978 225 G CA 0.849 45.975 45.100 0.044 0.000 0.861 225 G HN 0.603 nan 8.290 nan 0.000 0.584 226 S N -1.926 113.880 115.700 0.176 0.000 1.470 226 S HA -0.301 4.168 4.470 -0.001 0.000 0.246 226 S C 1.573 176.336 174.600 0.273 0.000 0.739 226 S CA 1.865 60.205 58.200 0.234 0.000 1.221 226 S CB -1.816 61.438 63.200 0.091 0.000 1.423 226 S HN 1.549 nan 8.310 nan 0.000 0.506 227 S N -0.311 115.438 115.700 0.082 0.000 4.135 227 S HA -0.332 4.137 4.470 -0.001 0.000 0.538 227 S C 0.737 175.179 174.600 -0.265 0.000 1.522 227 S CA 2.419 60.500 58.200 -0.198 0.000 3.869 227 S CB -1.205 61.800 63.200 -0.324 0.000 1.628 227 S HN 0.637 nan 8.310 nan 0.000 0.492 228 Y N 0.367 120.366 120.300 -0.502 0.000 2.503 228 Y HA 0.267 4.817 4.550 -0.001 0.000 0.277 228 Y C 2.006 177.731 175.900 -0.291 0.000 1.102 228 Y CA 0.395 58.283 58.100 -0.354 0.000 1.261 228 Y CB -0.983 37.273 38.460 -0.340 0.000 1.096 228 Y HN 0.600 nan 8.280 nan 0.000 0.546 229 Y N 0.204 120.593 120.300 0.149 0.000 2.374 229 Y HA -0.267 4.283 4.550 -0.001 0.000 0.277 229 Y C 1.164 177.100 175.900 0.059 0.000 1.212 229 Y CA 1.710 59.858 58.100 0.079 0.000 1.334 229 Y CB -0.355 38.133 38.460 0.046 0.000 0.970 229 Y HN 0.118 nan 8.280 nan 0.000 0.568 230 Q N -0.176 119.714 119.800 0.150 0.000 3.547 230 Q HA -0.046 4.293 4.340 -0.001 0.000 0.164 230 Q C -1.304 174.744 176.000 0.081 0.000 0.868 230 Q CA -0.014 55.849 55.803 0.099 0.000 1.291 230 Q CB 0.028 28.824 28.738 0.096 0.000 1.456 230 Q HN 0.581 nan 8.270 nan 0.000 0.631 231 E N 1.767 122.013 120.200 0.076 0.000 2.104 231 E HA 0.576 4.926 4.350 -0.001 0.000 0.278 231 E C -0.587 176.037 176.600 0.040 0.000 1.127 231 E CA 0.637 57.075 56.400 0.065 0.000 0.897 231 E CB 0.439 30.195 29.700 0.093 0.000 1.043 231 E HN 0.599 nan 8.360 nan 0.000 0.410 232 A N 3.582 126.421 122.820 0.031 0.000 2.332 232 A HA 0.358 4.678 4.320 -0.001 0.000 0.293 232 A C -0.577 177.017 177.584 0.017 0.000 1.014 232 A CA -0.339 51.710 52.037 0.020 0.000 0.566 232 A CB 0.017 19.029 19.000 0.019 0.000 1.483 232 A HN 0.581 nan 8.150 nan 0.000 0.603 233 K N -1.192 119.215 120.400 0.012 0.000 2.061 233 K HA -0.165 4.155 4.320 -0.001 0.000 0.519 233 K C 1.150 177.754 176.600 0.006 0.000 1.621 233 K CA 2.571 58.864 56.287 0.010 0.000 1.039 233 K CB -1.407 31.101 32.500 0.012 0.000 1.584 233 K HN 2.377 nan 8.250 nan 0.000 0.770 234 S N -2.465 113.237 115.700 0.004 0.000 2.062 234 S HA -0.318 4.152 4.470 -0.001 0.000 0.214 234 S C 0.238 174.835 174.600 -0.005 0.000 1.117 234 S CA 2.039 60.239 58.200 -0.000 0.000 1.732 234 S CB -1.065 62.134 63.200 -0.001 0.000 2.356 234 S HN 0.971 nan 8.310 nan 0.000 0.584 235 S N 1.737 117.434 115.700 -0.006 0.000 2.465 235 S HA 0.435 4.904 4.470 -0.001 0.000 0.280 235 S C -0.229 174.368 174.600 -0.005 0.000 1.232 235 S CA 0.110 58.304 58.200 -0.010 0.000 1.066 235 S CB 0.362 63.555 63.200 -0.011 0.000 0.929 235 S HN 0.392 nan 8.310 nan 0.000 0.494 236 K N 5.715 126.111 120.400 -0.005 0.000 3.146 236 K HA 0.361 4.681 4.320 -0.001 0.000 0.168 236 K C -0.773 175.827 176.600 -0.001 0.000 1.075 236 K CA -0.469 55.818 56.287 -0.001 0.000 0.843 236 K CB -0.506 31.994 32.500 0.000 0.000 1.002 236 K HN 0.816 nan 8.250 nan 0.000 0.597 237 I N 1.349 121.918 120.570 -0.001 0.000 6.313 237 I HA -0.373 3.796 4.170 -0.001 0.000 0.126 237 I C 0.883 177.001 176.117 0.003 0.000 1.413 237 I CA 0.603 61.904 61.300 0.002 0.000 2.511 237 I CB -0.472 37.531 38.000 0.005 0.000 2.664 237 I HN 0.626 nan 8.210 nan 0.000 0.292 238 M N 2.347 121.947 119.600 -0.000 0.000 2.248 238 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 238 M C 1.531 177.842 176.300 0.019 0.000 1.079 238 M CA 1.865 57.167 55.300 0.004 0.000 1.150 238 M CB 0.012 32.605 32.600 -0.012 0.000 1.366 238 M HN 0.791 nan 8.290 nan 0.000 0.433 239 E N -0.140 120.075 120.200 0.025 0.000 3.673 239 E HA -0.168 4.182 4.350 -0.001 0.000 0.309 239 E C -0.854 175.776 176.600 0.050 0.000 0.819 239 E CA 0.747 57.167 56.400 0.034 0.000 1.111 239 E CB -0.849 28.867 29.700 0.026 0.000 1.561 239 E HN 0.347 nan 8.360 nan 0.000 0.450 240 S N -1.710 114.026 115.700 0.061 0.000 2.563 240 S HA 0.317 4.787 4.470 -0.001 0.000 0.279 240 S C -0.444 174.231 174.600 0.126 0.000 1.155 240 S CA -0.364 57.895 58.200 0.098 0.000 0.928 240 S CB 0.477 63.725 63.200 0.079 0.000 1.107 240 S HN 0.249 nan 8.310 nan 0.000 0.462 241 F N 3.018 122.979 119.950 0.019 0.000 2.529 241 F HA 0.004 4.531 4.527 -0.001 0.000 0.297 241 F C 1.416 177.231 175.800 0.025 0.000 1.114 241 F CA 1.565 59.577 58.000 0.019 0.000 1.467 241 F CB 0.097 39.108 39.000 0.019 0.000 1.096 241 F HN 0.454 nan 8.300 nan 0.000 0.586 242 K N -0.796 119.705 120.400 0.169 0.000 4.183 242 K HA 0.103 4.423 4.320 -0.001 0.000 0.171 242 K C 0.165 176.797 176.600 0.054 0.000 1.146 242 K CA -0.331 56.024 56.287 0.113 0.000 1.795 242 K CB -0.178 32.398 32.500 0.127 0.000 2.483 242 K HN -0.307 nan 8.250 nan 0.000 0.523 243 N N 1.670 120.405 118.700 0.058 0.000 2.676 243 N HA -0.183 4.556 4.740 -0.001 0.000 0.290 243 N C -0.231 175.293 175.510 0.022 0.000 1.109 243 N CA 0.479 53.552 53.050 0.038 0.000 0.779 243 N CB -0.138 38.367 38.487 0.031 0.000 0.947 243 N HN 0.277 nan 8.380 nan 0.000 0.566 244 M N -0.143 119.475 119.600 0.029 0.000 2.306 244 M HA 0.201 4.681 4.480 -0.001 0.000 0.211 244 M C 1.899 178.209 176.300 0.017 0.000 1.261 244 M CA -0.067 55.245 55.300 0.019 0.000 1.867 244 M CB -1.084 31.533 32.600 0.028 0.000 1.104 244 M HN 0.109 nan 8.290 nan 0.000 0.901 245 V N 0.900 120.825 119.914 0.019 0.000 4.554 245 V HA -0.175 3.945 4.120 -0.001 0.000 0.260 245 V C -1.592 174.507 176.094 0.010 0.000 0.402 245 V CA 0.517 62.826 62.300 0.016 0.000 0.845 245 V CB -1.868 29.965 31.823 0.017 0.000 0.843 245 V HN 0.707 nan 8.190 nan 0.000 1.359 246 P HA 0.111 nan 4.420 nan 0.000 0.197 246 P C 0.400 177.703 177.300 0.004 0.000 1.043 246 P CA 1.044 64.146 63.100 0.003 0.000 0.815 246 P CB 0.016 31.716 31.700 -0.000 0.000 0.666 247 Q N -0.882 118.920 119.800 0.003 0.000 2.892 247 Q HA -0.095 4.245 4.340 -0.001 0.000 0.141 247 Q C -1.561 174.439 176.000 0.001 0.000 1.497 247 Q CA 0.367 56.171 55.803 0.002 0.000 0.364 247 Q CB -1.021 27.718 28.738 0.003 0.000 0.582 247 Q HN 0.546 nan 8.270 nan 0.000 0.321 248 Q N 0.794 120.594 119.800 0.000 0.000 2.416 248 Q HA 0.936 5.276 4.340 -0.001 0.000 0.281 248 Q C -0.532 175.468 176.000 -0.001 0.000 1.067 248 Q CA -0.089 55.714 55.803 0.000 0.000 0.809 248 Q CB 2.011 30.750 28.738 0.001 0.000 1.418 248 Q HN 0.685 nan 8.270 nan 0.000 0.411 249 A N 1.042 123.861 122.820 -0.001 0.000 3.044 249 A HA 0.768 5.088 4.320 -0.001 0.000 0.200 249 A C 0.370 177.953 177.584 -0.002 0.000 1.557 249 A CA 0.435 52.471 52.037 -0.002 0.000 1.647 249 A CB 0.027 19.026 19.000 -0.002 0.000 1.580 249 A HN 0.964 nan 8.150 nan 0.000 0.503 250 L N -2.036 119.186 121.223 -0.002 0.000 2.351 250 L HA -0.216 4.123 4.340 -0.001 0.000 0.457 250 L C 0.391 177.259 176.870 -0.003 0.000 1.140 250 L CA 1.943 56.782 54.840 -0.002 0.000 3.307 250 L CB -2.569 39.490 42.059 -0.001 0.000 0.873 250 L HN 1.717 nan 8.230 nan 0.000 0.811 251 V N 0.981 120.892 119.914 -0.004 0.000 3.863 251 V HA -0.188 3.932 4.120 -0.001 0.000 0.547 251 V C 0.823 176.913 176.094 -0.005 0.000 0.704 251 V CA 1.297 63.594 62.300 -0.006 0.000 2.114 251 V CB -1.142 30.677 31.823 -0.005 0.000 2.496 251 V HN 1.008 nan 8.190 nan 0.000 0.523 252 N N -0.337 118.359 118.700 -0.006 0.000 6.481 252 N HA -0.170 4.569 4.740 -0.001 0.000 0.407 252 N C 0.105 175.612 175.510 -0.005 0.000 0.969 252 N CA 0.855 53.901 53.050 -0.006 0.000 1.867 252 N CB -0.434 38.050 38.487 -0.005 0.000 0.742 252 N HN 1.329 nan 8.380 nan 0.000 0.489 253 S N -1.121 114.576 115.700 -0.005 0.000 2.816 253 S HA 0.686 5.155 4.470 -0.001 0.000 0.253 253 S C -0.076 174.523 174.600 -0.003 0.000 1.055 253 S CA 0.079 58.276 58.200 -0.004 0.000 1.032 253 S CB 1.766 64.964 63.200 -0.004 0.000 1.270 253 S HN 0.585 nan 8.310 nan 0.000 0.587 254 S N 0.000 115.699 115.700 -0.002 0.000 2.498 254 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 254 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 254 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 254 S HN 0.000 nan 8.310 nan 0.000 0.517