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 1elc_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.118 176.094 0.040 0.000 1.182 16 V CA 0.000 62.322 62.300 0.036 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 2.614 122.555 119.914 0.044 0.000 2.567 17 V HA 0.745 4.864 4.120 -0.001 0.000 0.289 17 V C 1.370 177.490 176.094 0.044 0.000 1.049 17 V CA 0.661 62.986 62.300 0.043 0.000 0.969 17 V CB 1.219 33.067 31.823 0.042 0.000 0.995 17 V HN 1.693 nan 8.190 nan 0.000 0.471 18 G N 3.221 112.047 108.800 0.044 0.000 2.249 18 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.273 18 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.273 18 G C 0.476 175.412 174.900 0.060 0.000 1.036 18 G CA 0.196 45.326 45.100 0.049 0.000 0.824 18 G HN 1.352 nan 8.290 nan 0.000 0.504 19 G N -1.184 107.649 108.800 0.056 0.000 2.537 19 G HA2 0.891 4.851 3.960 -0.001 0.000 0.297 19 G HA3 0.891 4.851 3.960 -0.001 0.000 0.297 19 G C 0.217 175.159 174.900 0.071 0.000 1.310 19 G CA 0.527 45.666 45.100 0.066 0.000 1.027 19 G HN 1.355 nan 8.290 nan 0.000 0.505 20 T N -2.650 111.955 114.554 0.084 0.000 2.896 20 T HA 0.533 4.883 4.350 -0.001 0.000 0.297 20 T C -0.619 174.123 174.700 0.070 0.000 1.108 20 T CA -0.764 61.385 62.100 0.081 0.000 1.004 20 T CB 2.314 71.244 68.868 0.104 0.000 1.159 20 T HN 0.512 nan 8.240 nan 0.000 0.499 21 E N 0.654 120.893 120.200 0.065 0.000 2.324 21 E HA 0.461 4.811 4.350 -0.001 0.000 0.271 21 E C 0.249 176.913 176.600 0.106 0.000 1.028 21 E CA -0.614 55.828 56.400 0.070 0.000 0.890 21 E CB 0.548 30.298 29.700 0.084 0.000 1.004 21 E HN 0.846 nan 8.360 nan 0.000 0.431 22 A N 4.432 127.333 122.820 0.135 0.000 2.445 22 A HA 0.074 4.394 4.320 -0.001 0.000 0.242 22 A C -0.001 177.680 177.584 0.161 0.000 1.075 22 A CA -0.284 51.870 52.037 0.194 0.000 0.777 22 A CB 0.478 19.652 19.000 0.290 0.000 1.013 22 A HN 0.723 nan 8.150 nan 0.000 0.493 23 Q N 0.093 119.898 119.800 0.009 0.000 2.492 23 Q HA 0.185 4.525 4.340 -0.001 0.000 0.238 23 Q C 1.323 177.258 176.000 -0.108 0.000 1.045 23 Q CA 0.132 55.895 55.803 -0.067 0.000 0.934 23 Q CB 0.467 29.123 28.738 -0.137 0.000 1.276 23 Q HN 0.698 nan 8.270 nan 0.000 0.521 24 R N 1.011 121.374 120.500 -0.228 0.000 2.170 24 R HA -0.173 4.167 4.340 -0.001 0.000 0.242 24 R C 0.462 176.772 176.300 0.016 0.000 1.145 24 R CA 1.629 57.570 56.100 -0.265 0.000 0.984 24 R CB -0.301 29.891 30.300 -0.180 0.000 0.869 24 R HN 0.648 nan 8.270 nan 0.000 0.455 25 N N -1.226 117.438 118.700 -0.059 0.000 2.177 25 N HA 0.080 4.820 4.740 -0.001 0.000 0.218 25 N C 0.692 176.062 175.510 -0.234 0.000 1.182 25 N CA -0.142 52.837 53.050 -0.119 0.000 0.882 25 N CB 0.579 38.928 38.487 -0.230 0.000 1.052 25 N HN -0.172 nan 8.380 nan 0.000 0.519 26 S N -0.411 115.084 115.700 -0.341 0.000 2.387 26 S HA 0.036 4.506 4.470 -0.001 0.000 0.226 26 S C -0.353 173.688 174.600 -0.932 0.000 1.026 26 S CA 0.744 58.479 58.200 -0.775 0.000 0.972 26 S CB -0.169 62.398 63.200 -1.055 0.000 0.814 26 S HN 0.612 nan 8.310 nan 0.000 0.477 27 W N 1.643 122.837 121.300 -0.177 0.000 1.950 27 W HA 0.376 5.036 4.660 -0.000 0.000 0.289 27 W C -2.277 174.229 176.519 -0.022 0.000 0.883 27 W CA -1.504 55.732 57.345 -0.181 0.000 2.031 27 W CB 0.547 29.855 29.460 -0.253 0.000 2.266 27 W HN 0.077 nan 8.180 nan 0.000 0.400 28 P HA -0.106 nan 4.420 nan 0.000 0.237 28 P C 1.366 178.766 177.300 0.165 0.000 1.178 28 P CA 1.166 64.349 63.100 0.139 0.000 0.766 28 P CB 0.299 32.028 31.700 0.047 0.000 0.876 29 S N -2.036 113.783 115.700 0.198 0.000 2.558 29 S HA 0.023 4.493 4.470 -0.001 0.000 0.217 29 S C 1.045 175.765 174.600 0.200 0.000 0.975 29 S CA -0.287 58.022 58.200 0.183 0.000 0.912 29 S CB -0.636 62.674 63.200 0.183 0.000 0.776 29 S HN 0.036 nan 8.310 nan 0.000 0.526 30 Q N 1.877 121.826 119.800 0.249 0.000 2.313 30 Q HA 0.518 4.858 4.340 -0.001 0.000 0.266 30 Q C -0.441 175.740 176.000 0.302 0.000 0.989 30 Q CA -0.285 55.674 55.803 0.260 0.000 0.890 30 Q CB 0.446 29.330 28.738 0.242 0.000 1.200 30 Q HN 0.618 nan 8.270 nan 0.000 0.396 31 I N -0.308 120.439 120.570 0.295 0.000 3.002 31 I HA 0.714 4.883 4.170 -0.001 0.000 0.310 31 I C -0.774 175.532 176.117 0.314 0.000 1.087 31 I CA -0.844 60.607 61.300 0.252 0.000 1.017 31 I CB 2.340 40.416 38.000 0.127 0.000 1.226 31 I HN 0.453 nan 8.210 nan 0.000 0.443 32 S N 3.398 119.169 115.700 0.118 0.000 2.449 32 S HA 0.694 5.163 4.470 -0.001 0.000 0.310 32 S C -0.928 173.672 174.600 -0.000 0.000 1.096 32 S CA -0.563 57.664 58.200 0.045 0.000 1.095 32 S CB 0.869 63.911 63.200 -0.263 0.000 1.007 32 S HN 0.758 nan 8.310 nan 0.000 0.474 33 L N 5.506 126.708 121.223 -0.036 0.000 2.257 33 L HA 0.520 4.860 4.340 -0.001 0.000 0.290 33 L C -0.396 176.489 176.870 0.024 0.000 1.044 33 L CA 0.459 55.292 54.840 -0.012 0.000 0.810 33 L CB 0.824 42.852 42.059 -0.053 0.000 1.193 33 L HN 0.784 nan 8.230 nan 0.000 0.425 34 Q N 4.348 124.246 119.800 0.163 0.000 2.387 34 Q HA 0.496 4.836 4.340 -0.001 0.000 0.273 34 Q C -1.596 174.716 176.000 0.520 0.000 1.089 34 Q CA -0.779 55.170 55.803 0.244 0.000 0.824 34 Q CB 2.538 31.384 28.738 0.181 0.000 1.367 34 Q HN 0.637 nan 8.270 nan 0.000 0.443 35 Y N -2.065 118.453 120.300 0.364 0.000 2.562 35 Y HA 0.614 5.164 4.550 -0.001 0.000 0.343 35 Y C -0.651 175.216 175.900 -0.055 0.000 1.025 35 Y CA -1.467 56.721 58.100 0.148 0.000 1.082 35 Y CB 1.114 39.482 38.460 -0.153 0.000 1.264 35 Y HN 0.468 nan 8.280 nan 0.000 0.478 36 R N 1.727 122.000 120.500 -0.379 0.000 2.316 36 R HA 0.415 4.755 4.340 -0.001 0.000 0.314 36 R C -0.912 175.146 176.300 -0.404 0.000 1.069 36 R CA 0.012 55.554 56.100 -0.930 0.000 0.959 36 R CB 0.529 30.166 30.300 -1.104 0.000 0.987 36 R HN 0.801 nan 8.270 nan 0.000 0.446 37 S N 2.791 118.211 115.700 -0.466 0.000 2.718 37 S HA 0.462 4.931 4.470 -0.001 0.000 0.294 37 S C 0.252 174.711 174.600 -0.235 0.000 1.157 37 S CA 0.323 58.386 58.200 -0.229 0.000 1.121 37 S CB 1.216 64.293 63.200 -0.205 0.000 1.015 37 S HN 1.023 nan 8.310 nan 0.000 0.479 38 G N 3.924 112.614 108.800 -0.183 0.000 2.596 38 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.304 38 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.304 38 G C 1.114 175.900 174.900 -0.189 0.000 1.189 38 G CA 0.654 45.665 45.100 -0.149 0.000 0.986 38 G HN 0.709 nan 8.290 nan 0.000 0.548 39 S N 0.805 116.413 115.700 -0.153 0.000 2.501 39 S HA 0.344 4.813 4.470 -0.001 0.000 0.220 39 S C 1.515 176.000 174.600 -0.192 0.000 0.997 39 S CA 1.195 59.305 58.200 -0.150 0.000 0.919 39 S CB -0.226 62.924 63.200 -0.083 0.000 0.778 39 S HN 1.341 nan 8.310 nan 0.000 0.523 40 S N -0.338 115.234 115.700 -0.213 0.000 2.694 40 S HA 0.615 5.085 4.470 -0.001 0.000 0.278 40 S C -1.023 173.316 174.600 -0.435 0.000 1.152 40 S CA -0.755 57.331 58.200 -0.190 0.000 1.010 40 S CB 0.367 63.506 63.200 -0.102 0.000 1.104 40 S HN 0.411 nan 8.310 nan 0.000 0.547 41 W N -0.373 120.833 121.300 -0.157 0.000 2.781 41 W HA 0.688 5.348 4.660 -0.001 0.000 0.333 41 W C -0.327 176.032 176.519 -0.268 0.000 1.047 41 W CA -0.571 56.648 57.345 -0.210 0.000 1.236 41 W CB 1.888 31.258 29.460 -0.150 0.000 1.394 41 W HN 0.964 nan 8.180 nan 0.000 0.466 42 A N 1.896 124.540 122.820 -0.294 0.000 2.350 42 A HA 0.514 4.834 4.320 -0.001 0.000 0.324 42 A C -1.281 176.183 177.584 -0.201 0.000 1.118 42 A CA -0.850 51.011 52.037 -0.294 0.000 0.783 42 A CB 0.584 19.322 19.000 -0.437 0.000 1.236 42 A HN 0.741 nan 8.150 nan 0.000 0.457 43 H N 0.900 119.919 119.070 -0.085 0.000 2.929 43 H HA 0.289 4.845 4.556 -0.001 0.000 0.317 43 H C 0.997 176.414 175.328 0.148 0.000 1.031 43 H CA 1.689 57.741 56.048 0.006 0.000 1.466 43 H CB 1.036 30.760 29.762 -0.063 0.000 1.482 43 H HN 0.602 nan 8.280 nan 0.000 0.561 44 T N 3.078 117.536 114.554 -0.161 0.000 2.999 44 T HA 0.232 4.582 4.350 -0.001 0.000 0.247 44 T C -0.298 174.349 174.700 -0.089 0.000 1.012 44 T CA 0.480 62.623 62.100 0.072 0.000 1.048 44 T CB 0.201 69.305 68.868 0.393 0.000 1.020 44 T HN 0.610 nan 8.240 nan 0.000 0.478 45 c N 0.155 118.534 118.600 -0.369 0.000 3.239 45 c HA 0.766 5.336 4.570 -0.001 0.000 0.317 45 c C 0.793 174.842 174.090 -0.069 0.000 1.310 45 c CA -1.138 55.115 56.329 -0.126 0.000 1.371 45 c CB 1.226 43.688 42.510 -0.079 0.000 1.714 45 c HN 0.558 nan 8.230 nan 0.000 0.473 46 G N 0.048 108.934 108.800 0.143 0.000 2.543 46 G HA2 0.746 4.706 3.960 -0.001 0.000 0.290 46 G HA3 0.746 4.706 3.960 -0.001 0.000 0.290 46 G C -0.122 174.834 174.900 0.093 0.000 1.310 46 G CA 0.331 45.567 45.100 0.227 0.000 1.025 46 G HN 1.404 nan 8.290 nan 0.000 0.502 47 G N -2.377 106.494 108.800 0.118 0.000 2.550 47 G HA2 0.540 4.500 3.960 -0.001 0.000 0.293 47 G HA3 0.540 4.500 3.960 -0.001 0.000 0.293 47 G C -1.402 173.548 174.900 0.083 0.000 1.402 47 G CA -0.384 44.753 45.100 0.061 0.000 0.784 47 G HN 0.709 nan 8.290 nan 0.000 0.482 48 T N 0.867 115.458 114.554 0.061 0.000 2.840 48 T HA 0.419 4.768 4.350 -0.001 0.000 0.287 48 T C -0.473 174.276 174.700 0.082 0.000 0.991 48 T CA -0.353 61.791 62.100 0.073 0.000 0.964 48 T CB 1.592 70.484 68.868 0.040 0.000 0.954 48 T HN 0.548 nan 8.240 nan 0.000 0.438 49 L N 5.579 126.861 121.223 0.098 0.000 2.562 49 L HA 0.292 4.632 4.340 -0.001 0.000 0.271 49 L C 0.941 177.865 176.870 0.091 0.000 1.167 49 L CA 0.495 55.392 54.840 0.096 0.000 0.917 49 L CB -0.172 41.943 42.059 0.093 0.000 1.187 49 L HN 0.776 nan 8.230 nan 0.000 0.482 50 I N 0.658 121.287 120.570 0.097 0.000 4.323 50 I HA 0.401 4.571 4.170 -0.001 0.000 0.328 50 I C 0.459 176.623 176.117 0.078 0.000 1.310 50 I CA -0.243 61.100 61.300 0.071 0.000 1.186 50 I CB 0.059 38.082 38.000 0.038 0.000 1.130 50 I HN 0.387 nan 8.210 nan 0.000 0.411 51 R N 1.181 121.759 120.500 0.130 0.000 2.799 51 R HA 0.393 4.733 4.340 -0.001 0.000 0.270 51 R C 0.093 176.469 176.300 0.128 0.000 1.010 51 R CA -0.583 55.604 56.100 0.145 0.000 0.916 51 R CB 1.124 31.582 30.300 0.264 0.000 1.228 51 R HN 0.064 nan 8.270 nan 0.000 0.469 52 Q N 0.426 120.281 119.800 0.092 0.000 2.291 52 Q HA -0.135 4.204 4.340 -0.001 0.000 0.206 52 Q C 0.578 176.597 176.000 0.032 0.000 0.976 52 Q CA 1.830 57.666 55.803 0.054 0.000 0.875 52 Q CB 0.008 28.767 28.738 0.035 0.000 0.927 52 Q HN 0.591 nan 8.270 nan 0.000 0.450 53 N N -2.260 116.460 118.700 0.035 0.000 2.238 53 N HA 0.133 4.872 4.740 -0.001 0.000 0.235 53 N C -1.098 174.318 175.510 -0.157 0.000 1.209 53 N CA -0.439 52.560 53.050 -0.085 0.000 0.879 53 N CB 0.520 38.908 38.487 -0.164 0.000 1.136 53 N HN 0.009 nan 8.380 nan 0.000 0.517 54 W N 0.789 122.079 121.300 -0.016 0.000 2.998 54 W HA 0.576 5.236 4.660 -0.001 0.000 0.335 54 W C -1.118 175.391 176.519 -0.017 0.000 1.110 54 W CA -0.773 56.558 57.345 -0.024 0.000 1.230 54 W CB 1.858 31.295 29.460 -0.039 0.000 1.405 54 W HN -0.309 nan 8.180 nan 0.000 0.493 55 V N 4.536 124.605 119.914 0.257 0.000 2.555 55 V HA 0.445 4.564 4.120 -0.001 0.000 0.302 55 V C -0.187 175.988 176.094 0.134 0.000 1.038 55 V CA -1.128 61.259 62.300 0.144 0.000 0.887 55 V CB 1.817 33.685 31.823 0.075 0.000 0.991 55 V HN 0.601 nan 8.190 nan 0.000 0.434 56 M N 4.417 124.066 119.600 0.081 0.000 2.157 56 M HA 0.579 5.059 4.480 -0.001 0.000 0.354 56 M C -0.330 175.975 176.300 0.007 0.000 1.170 56 M CA 0.427 55.756 55.300 0.049 0.000 1.060 56 M CB 1.273 33.897 32.600 0.039 0.000 1.615 56 M HN 0.833 nan 8.290 nan 0.000 0.460 57 T N 2.832 117.365 114.554 -0.036 0.000 2.669 57 T HA 0.823 5.172 4.350 -0.001 0.000 0.283 57 T C -1.375 173.218 174.700 -0.179 0.000 1.019 57 T CA -0.485 61.556 62.100 -0.099 0.000 1.039 57 T CB 1.446 70.240 68.868 -0.124 0.000 1.374 57 T HN 0.800 nan 8.240 nan 0.000 0.523 58 A N 0.530 123.174 122.820 -0.292 0.000 2.327 58 A HA 0.708 5.028 4.320 -0.001 0.000 0.283 58 A C 1.521 178.780 177.584 -0.541 0.000 1.127 58 A CA 0.218 51.990 52.037 -0.442 0.000 0.810 58 A CB 0.227 18.870 19.000 -0.595 0.000 1.066 58 A HN 1.184 nan 8.150 nan 0.000 0.492 59 A N 1.202 123.632 122.820 -0.650 0.000 1.978 59 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 59 A C 1.803 178.996 177.584 -0.651 0.000 1.170 59 A CA 1.956 53.552 52.037 -0.735 0.000 0.636 59 A CB -1.124 17.155 19.000 -1.201 0.000 0.810 59 A HN 1.104 nan 8.150 nan 0.000 0.448 60 H N -2.132 116.541 119.070 -0.661 0.000 2.491 60 H HA -0.081 4.475 4.556 -0.000 0.000 0.290 60 H C 1.888 177.176 175.328 -0.067 0.000 1.050 60 H CA 1.279 57.217 56.048 -0.183 0.000 1.309 60 H CB -0.666 29.078 29.762 -0.030 0.000 1.392 60 H HN 0.431 nan 8.280 nan 0.000 0.554 61 c N 1.526 119.910 118.600 -0.361 0.000 2.432 61 c HA -0.027 4.543 4.570 -0.001 0.000 0.280 61 c C 2.294 176.319 174.090 -0.109 0.000 1.353 61 c CA 0.866 57.081 56.329 -0.191 0.000 1.766 61 c CB -0.573 41.745 42.510 -0.320 0.000 1.924 61 c HN 0.670 nan 8.230 nan 0.000 0.509 62 V N -2.765 117.049 119.914 -0.166 0.000 3.043 62 V HA 0.296 4.415 4.120 -0.001 0.000 0.357 62 V C 0.572 176.737 176.094 0.118 0.000 1.372 62 V CA 0.396 62.625 62.300 -0.119 0.000 1.214 62 V CB -0.542 31.073 31.823 -0.346 0.000 1.224 62 V HN 0.185 nan 8.190 nan 0.000 0.507 63 D N 1.054 121.551 120.400 0.162 0.000 2.277 63 D HA 0.050 4.689 4.640 -0.001 0.000 0.208 63 D C 1.202 177.611 176.300 0.182 0.000 0.962 63 D CA 0.695 54.819 54.000 0.206 0.000 0.865 63 D CB 0.246 41.206 40.800 0.265 0.000 0.939 63 D HN 0.415 nan 8.370 nan 0.000 0.510 64 R N 1.038 121.651 120.500 0.188 0.000 2.459 64 R HA 0.201 4.541 4.340 -0.001 0.000 0.281 64 R C -0.058 176.331 176.300 0.150 0.000 1.050 64 R CA -0.154 56.015 56.100 0.115 0.000 1.055 64 R CB 0.852 31.164 30.300 0.020 0.000 1.045 64 R HN 0.022 nan 8.270 nan 0.000 0.495 65 E N 3.754 123.990 120.200 0.060 0.000 1.964 65 E HA 0.147 4.496 4.350 -0.001 0.000 0.264 65 E C -0.484 176.070 176.600 -0.077 0.000 1.120 65 E CA -0.084 56.347 56.400 0.053 0.000 1.061 65 E CB 0.362 30.092 29.700 0.051 0.000 1.190 65 E HN 0.221 nan 8.360 nan 0.000 0.459 66 L N 0.635 121.705 121.223 -0.255 0.000 2.332 66 L HA 0.379 4.718 4.340 -0.001 0.000 0.269 66 L C 0.595 177.117 176.870 -0.580 0.000 1.016 66 L CA -0.861 53.662 54.840 -0.528 0.000 0.809 66 L CB 1.651 43.202 42.059 -0.847 0.000 1.280 66 L HN 0.124 nan 8.230 nan 0.000 0.447 67 T N 1.247 115.586 114.554 -0.358 0.000 2.851 67 T HA 0.436 4.786 4.350 -0.001 0.000 0.298 67 T C -0.653 173.977 174.700 -0.117 0.000 0.977 67 T CA 0.146 62.163 62.100 -0.139 0.000 1.126 67 T CB -0.009 68.838 68.868 -0.036 0.000 0.916 67 T HN 0.092 nan 8.240 nan 0.000 0.529 68 F N 2.338 122.461 119.950 0.290 0.000 2.546 68 F HA 0.655 5.182 4.527 -0.001 0.000 0.320 68 F C 0.613 176.548 175.800 0.225 0.000 1.076 68 F CA -1.253 56.933 58.000 0.310 0.000 0.928 68 F CB 1.790 40.890 39.000 0.167 0.000 1.189 68 F HN 0.459 nan 8.300 nan 0.000 0.465 69 R N 0.361 121.042 120.500 0.302 0.000 2.867 69 R HA 0.937 5.276 4.340 -0.001 0.000 0.268 69 R C -2.334 173.962 176.300 -0.007 0.000 1.014 69 R CA -0.953 55.116 56.100 -0.052 0.000 0.946 69 R CB 1.894 31.849 30.300 -0.575 0.000 1.208 69 R HN 0.456 nan 8.270 nan 0.000 0.477 70 V N 1.630 121.517 119.914 -0.045 0.000 2.604 70 V HA 0.460 4.579 4.120 -0.001 0.000 0.305 70 V C -0.872 175.183 176.094 -0.065 0.000 1.043 70 V CA -0.739 61.542 62.300 -0.030 0.000 0.888 70 V CB 2.190 34.003 31.823 -0.016 0.000 0.995 70 V HN 0.584 nan 8.190 nan 0.000 0.429 71 V N 5.660 125.531 119.914 -0.073 0.000 2.407 71 V HA 0.488 4.608 4.120 -0.001 0.000 0.291 71 V C -0.153 175.883 176.094 -0.095 0.000 1.018 71 V CA -0.640 61.569 62.300 -0.151 0.000 0.842 71 V CB 1.730 33.454 31.823 -0.165 0.000 0.996 71 V HN 0.716 nan 8.190 nan 0.000 0.426 72 V N 1.765 121.614 119.914 -0.108 0.000 2.834 72 V HA 0.971 5.091 4.120 -0.001 0.000 0.313 72 V C 1.124 177.196 176.094 -0.036 0.000 1.060 72 V CA 0.209 62.499 62.300 -0.017 0.000 0.989 72 V CB 1.015 32.839 31.823 0.001 0.000 1.041 72 V HN 1.454 nan 8.190 nan 0.000 0.459 73 G N 1.228 110.070 108.800 0.070 0.000 2.155 73 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 73 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 73 G C 0.079 175.021 174.900 0.070 0.000 0.983 73 G CA 0.632 45.785 45.100 0.088 0.000 0.676 73 G HN 1.374 nan 8.290 nan 0.000 0.528 74 E N -0.572 119.700 120.200 0.121 0.000 2.338 74 E HA 0.563 4.913 4.350 -0.001 0.000 0.272 74 E C 0.875 177.735 176.600 0.433 0.000 1.029 74 E CA -0.201 56.289 56.400 0.149 0.000 0.872 74 E CB 0.604 30.291 29.700 -0.023 0.000 1.015 74 E HN 0.453 nan 8.360 nan 0.000 0.417 75 H N 2.802 122.030 119.070 0.264 0.000 2.179 75 H HA 0.311 4.867 4.556 -0.001 0.000 0.246 75 H C -0.421 175.156 175.328 0.416 0.000 0.904 75 H CA 0.116 56.373 56.048 0.350 0.000 1.113 75 H CB 0.456 30.316 29.762 0.164 0.000 1.396 75 H HN 0.425 nan 8.280 nan 0.000 0.484 76 N N 1.547 120.363 118.700 0.193 0.000 2.469 76 N HA 0.080 4.819 4.740 -0.001 0.000 0.253 76 N C 0.824 176.364 175.510 0.050 0.000 0.970 76 N CA -0.029 53.083 53.050 0.104 0.000 0.940 76 N CB 0.920 39.474 38.487 0.112 0.000 1.128 76 N HN 0.397 nan 8.380 nan 0.000 0.503 77 L N 2.475 123.675 121.223 -0.037 0.000 2.081 77 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 77 L C 0.971 177.811 176.870 -0.050 0.000 1.080 77 L CA 1.038 55.788 54.840 -0.150 0.000 0.754 77 L CB -0.173 41.740 42.059 -0.244 0.000 0.893 77 L HN 0.486 nan 8.230 nan 0.000 0.433 78 N N -0.325 118.370 118.700 -0.009 0.000 2.251 78 N HA 0.063 4.803 4.740 -0.001 0.000 0.217 78 N C -0.181 175.341 175.510 0.021 0.000 1.124 78 N CA 0.215 53.269 53.050 0.007 0.000 0.843 78 N CB 0.744 39.239 38.487 0.012 0.000 1.024 78 N HN 0.417 nan 8.380 nan 0.000 0.501 79 Q N 0.598 120.415 119.800 0.030 0.000 2.320 79 Q HA 0.187 4.527 4.340 -0.001 0.000 0.272 79 Q C -1.559 174.468 176.000 0.044 0.000 1.023 79 Q CA -0.741 55.085 55.803 0.038 0.000 0.855 79 Q CB 1.517 30.283 28.738 0.046 0.000 1.367 79 Q HN -0.056 nan 8.270 nan 0.000 0.406 80 N N 2.481 121.204 118.700 0.039 0.000 2.438 80 N HA 0.026 4.766 4.740 -0.001 0.000 0.267 80 N C -0.352 175.170 175.510 0.020 0.000 1.222 80 N CA 0.797 53.869 53.050 0.037 0.000 0.930 80 N CB 0.593 39.100 38.487 0.034 0.000 1.083 80 N HN 0.680 nan 8.380 nan 0.000 0.476 81 N N 2.449 121.153 118.700 0.008 0.000 2.415 81 N HA 0.121 4.861 4.740 -0.001 0.000 0.176 81 N C 0.836 176.294 175.510 -0.087 0.000 1.042 81 N CA 0.597 53.632 53.050 -0.025 0.000 0.902 81 N CB 0.182 38.657 38.487 -0.019 0.000 0.986 81 N HN 0.748 nan 8.380 nan 0.000 0.447 82 G N 0.185 108.940 108.800 -0.075 0.000 2.136 82 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 82 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 82 G C 0.736 175.541 174.900 -0.159 0.000 0.989 82 G CA 1.000 46.046 45.100 -0.089 0.000 0.682 82 G HN 0.478 nan 8.290 nan 0.000 0.522 83 T N -2.939 111.485 114.554 -0.216 0.000 3.087 83 T HA 0.448 4.798 4.350 -0.001 0.000 0.283 83 T C 0.308 174.892 174.700 -0.193 0.000 0.956 83 T CA 0.523 62.442 62.100 -0.301 0.000 0.894 83 T CB 0.800 69.255 68.868 -0.689 0.000 1.160 83 T HN 0.334 nan 8.240 nan 0.000 0.532 84 E N 2.040 122.121 120.200 -0.199 0.000 2.331 84 E HA 0.504 4.854 4.350 -0.001 0.000 0.272 84 E C -0.438 175.913 176.600 -0.415 0.000 1.036 84 E CA -0.121 56.078 56.400 -0.334 0.000 0.864 84 E CB 0.702 30.109 29.700 -0.489 0.000 1.035 84 E HN 0.449 nan 8.360 nan 0.000 0.408 85 Q N 1.848 121.372 119.800 -0.459 0.000 2.330 85 Q HA 0.366 4.706 4.340 -0.001 0.000 0.269 85 Q C -1.296 174.396 176.000 -0.514 0.000 1.022 85 Q CA -0.705 54.870 55.803 -0.381 0.000 0.796 85 Q CB 1.431 30.071 28.738 -0.163 0.000 1.271 85 Q HN 0.507 nan 8.270 nan 0.000 0.450 86 Y N 0.846 121.089 120.300 -0.095 0.000 2.328 86 Y HA 0.555 5.105 4.550 -0.001 0.000 0.337 86 Y C -0.162 175.659 175.900 -0.131 0.000 1.008 86 Y CA -0.905 57.105 58.100 -0.150 0.000 1.129 86 Y CB 1.498 39.836 38.460 -0.203 0.000 1.185 86 Y HN 0.349 nan 8.280 nan 0.000 0.476 87 V N 2.977 122.885 119.914 -0.010 0.000 2.808 87 V HA 0.830 4.949 4.120 -0.001 0.000 0.308 87 V C -0.016 176.052 176.094 -0.044 0.000 1.099 87 V CA -0.611 61.672 62.300 -0.027 0.000 0.920 87 V CB 1.742 33.544 31.823 -0.037 0.000 1.014 87 V HN 0.898 nan 8.190 nan 0.000 0.425 88 G N 4.340 113.121 108.800 -0.031 0.000 2.527 88 G HA2 0.460 4.419 3.960 -0.001 0.000 0.248 88 G HA3 0.460 4.419 3.960 -0.001 0.000 0.248 88 G C -0.447 174.455 174.900 0.004 0.000 1.231 88 G CA -0.292 44.806 45.100 -0.003 0.000 0.838 88 G HN 0.964 nan 8.290 nan 0.000 0.570 89 V N 1.903 121.849 119.914 0.054 0.000 2.432 89 V HA 0.119 4.238 4.120 -0.001 0.000 0.271 89 V C 1.195 177.309 176.094 0.033 0.000 1.046 89 V CA -0.023 62.301 62.300 0.040 0.000 0.945 89 V CB 1.163 33.049 31.823 0.105 0.000 0.992 89 V HN 1.012 nan 8.190 nan 0.000 0.471 90 Q N 3.731 123.509 119.800 -0.036 0.000 2.165 90 Q HA 0.111 4.450 4.340 -0.001 0.000 0.197 90 Q C 0.689 176.666 176.000 -0.038 0.000 0.952 90 Q CA 0.829 56.605 55.803 -0.046 0.000 0.848 90 Q CB 0.484 29.161 28.738 -0.103 0.000 0.931 90 Q HN 0.622 nan 8.270 nan 0.000 0.470 91 K N 0.290 120.649 120.400 -0.069 0.000 2.553 91 K HA 0.395 4.715 4.320 -0.001 0.000 0.250 91 K C -1.817 174.792 176.600 0.015 0.000 0.953 91 K CA -0.223 56.048 56.287 -0.027 0.000 0.800 91 K CB 1.457 33.916 32.500 -0.068 0.000 1.243 91 K HN 0.027 nan 8.250 nan 0.000 0.435 92 I N 4.715 125.325 120.570 0.066 0.000 2.328 92 I HA 0.281 4.451 4.170 -0.001 0.000 0.287 92 I C -0.682 175.516 176.117 0.135 0.000 1.012 92 I CA -1.098 60.256 61.300 0.089 0.000 1.195 92 I CB 1.681 39.720 38.000 0.066 0.000 1.350 92 I HN 0.244 nan 8.210 nan 0.000 0.464 93 V N 7.731 127.761 119.914 0.193 0.000 2.304 93 V HA 0.202 4.322 4.120 -0.001 0.000 0.269 93 V C 0.354 176.621 176.094 0.288 0.000 1.036 93 V CA -0.632 61.801 62.300 0.221 0.000 0.840 93 V CB 1.131 33.070 31.823 0.193 0.000 1.036 93 V HN 0.544 nan 8.190 nan 0.000 0.466 94 V N 2.104 122.159 119.914 0.234 0.000 3.036 94 V HA 0.514 4.634 4.120 -0.001 0.000 0.308 94 V C 0.304 176.535 176.094 0.229 0.000 1.070 94 V CA -0.750 61.671 62.300 0.203 0.000 1.056 94 V CB 1.015 32.915 31.823 0.129 0.000 1.084 94 V HN 0.841 nan 8.190 nan 0.000 0.471 95 H N 4.862 123.886 119.070 -0.076 0.000 3.046 95 H HA 0.259 4.814 4.556 -0.001 0.000 0.303 95 H C -1.549 173.753 175.328 -0.044 0.000 1.002 95 H CA -0.578 55.236 56.048 -0.390 0.000 1.460 95 H CB 1.268 30.674 29.762 -0.594 0.000 1.493 95 H HN 0.589 nan 8.280 nan 0.000 0.559 96 P HA -0.247 nan 4.420 nan 0.000 0.218 96 P C 0.400 177.865 177.300 0.276 0.000 1.146 96 P CA 1.423 64.563 63.100 0.066 0.000 0.820 96 P CB 0.187 31.874 31.700 -0.021 0.000 0.778 97 Y N -2.664 117.645 120.300 0.016 0.000 2.478 97 Y HA 0.121 4.671 4.550 -0.001 0.000 0.261 97 Y C 1.356 177.175 175.900 -0.135 0.000 1.127 97 Y CA -1.649 56.282 58.100 -0.281 0.000 1.288 97 Y CB -0.930 36.909 38.460 -1.034 0.000 1.084 97 Y HN 0.056 nan 8.280 nan 0.000 0.530 98 W N 3.362 124.722 121.300 0.100 0.000 2.343 98 W HA -0.039 4.620 4.660 -0.001 0.000 0.337 98 W C -0.432 176.128 176.519 0.068 0.000 1.320 98 W CA 0.784 58.203 57.345 0.123 0.000 1.290 98 W CB 0.221 29.741 29.460 0.101 0.000 1.206 98 W HN 0.136 nan 8.180 nan 0.000 0.565 99 N N 3.811 121.914 118.700 -0.995 0.000 2.399 99 N HA 0.086 4.825 4.740 -0.001 0.000 0.284 99 N C 0.638 175.293 175.510 -1.425 0.000 1.025 99 N CA -0.368 52.101 53.050 -0.968 0.000 0.885 99 N CB 1.508 39.711 38.487 -0.473 0.000 1.339 99 N HN 0.300 nan 8.380 nan 0.000 0.487 100 T N 1.284 115.290 114.554 -0.913 0.000 2.803 100 T HA -0.125 4.225 4.350 -0.001 0.000 0.269 100 T C 0.482 175.009 174.700 -0.289 0.000 1.052 100 T CA 1.184 63.038 62.100 -0.410 0.000 1.136 100 T CB -0.091 68.744 68.868 -0.055 0.000 0.864 100 T HN 0.574 nan 8.240 nan 0.000 0.467 101 D N 0.756 120.980 120.400 -0.292 0.000 2.340 101 D HA 0.086 4.725 4.640 -0.001 0.000 0.220 101 D C 0.227 176.395 176.300 -0.221 0.000 1.039 101 D CA 0.446 54.327 54.000 -0.200 0.000 0.866 101 D CB 0.154 40.863 40.800 -0.153 0.000 0.913 101 D HN 0.304 nan 8.370 nan 0.000 0.523 102 D N 0.341 120.546 120.400 -0.326 0.000 2.472 102 D HA 0.004 4.644 4.640 -0.001 0.000 0.248 102 D C 0.710 176.833 176.300 -0.295 0.000 1.271 102 D CA -0.364 53.480 54.000 -0.261 0.000 0.888 102 D CB 0.748 41.419 40.800 -0.215 0.000 1.337 102 D HN -0.240 nan 8.370 nan 0.000 0.526 103 V N 2.595 122.386 119.914 -0.204 0.000 2.626 103 V HA -0.032 4.087 4.120 -0.001 0.000 0.252 103 V C 2.007 178.078 176.094 -0.038 0.000 1.067 103 V CA 2.269 64.578 62.300 0.015 0.000 1.081 103 V CB -0.131 31.726 31.823 0.057 0.000 0.686 103 V HN 0.542 nan 8.190 nan 0.000 0.468 104 A N -0.551 122.146 122.820 -0.204 0.000 2.168 104 A HA 0.216 4.536 4.320 -0.001 0.000 0.215 104 A C 2.267 179.842 177.584 -0.015 0.000 1.152 104 A CA 1.287 53.228 52.037 -0.159 0.000 0.716 104 A CB -0.517 18.360 19.000 -0.205 0.000 0.794 104 A HN 0.724 nan 8.150 nan 0.000 0.465 105 A N -1.133 121.680 122.820 -0.012 0.000 2.066 105 A HA 0.420 4.740 4.320 -0.001 0.000 0.218 105 A C 1.639 179.225 177.584 0.004 0.000 1.157 105 A CA 1.644 53.697 52.037 0.027 0.000 0.670 105 A CB -0.783 18.246 19.000 0.049 0.000 0.804 105 A HN 2.011 nan 8.150 nan 0.000 0.453 106 G N -2.699 106.135 108.800 0.055 0.000 2.472 106 G HA2 0.001 3.960 3.960 -0.001 0.000 0.205 106 G HA3 0.001 3.960 3.960 -0.001 0.000 0.205 106 G C 0.134 175.113 174.900 0.131 0.000 1.270 106 G CA -0.046 45.021 45.100 -0.054 0.000 0.974 106 G HN 1.078 nan 8.290 nan 0.000 0.542 107 Y N -1.240 119.131 120.300 0.118 0.000 4.079 107 Y HA -0.156 4.394 4.550 -0.001 0.000 0.223 107 Y C 0.860 176.708 175.900 -0.087 0.000 1.155 107 Y CA 1.049 59.075 58.100 -0.123 0.000 1.805 107 Y CB -1.702 36.725 38.460 -0.054 0.000 1.571 107 Y HN 0.722 nan 8.280 nan 0.000 0.654 108 D N 1.567 121.935 120.400 -0.053 0.000 2.619 108 D HA 0.466 5.106 4.640 -0.001 0.000 0.224 108 D C -0.158 175.882 176.300 -0.434 0.000 1.133 108 D CA 0.290 54.052 54.000 -0.396 0.000 1.017 108 D CB -0.340 40.343 40.800 -0.195 0.000 1.077 108 D HN 0.463 nan 8.370 nan 0.000 0.503 109 I N 0.845 121.141 120.570 -0.457 0.000 2.752 109 I HA 0.655 4.824 4.170 -0.001 0.000 0.295 109 I C -1.751 174.237 176.117 -0.214 0.000 1.219 109 I CA -0.563 60.528 61.300 -0.350 0.000 1.030 109 I CB 1.741 39.463 38.000 -0.464 0.000 1.259 109 I HN 0.220 nan 8.210 nan 0.000 0.423 110 A N 7.198 129.972 122.820 -0.077 0.000 2.556 110 A HA 0.862 5.182 4.320 -0.001 0.000 0.294 110 A C -2.052 175.619 177.584 0.146 0.000 1.091 110 A CA -0.599 51.483 52.037 0.074 0.000 0.704 110 A CB 1.856 20.820 19.000 -0.061 0.000 1.300 110 A HN 0.606 nan 8.150 nan 0.000 0.406 111 L N 1.241 122.592 121.223 0.214 0.000 2.385 111 L HA 0.556 4.896 4.340 -0.001 0.000 0.273 111 L C -1.251 175.797 176.870 0.297 0.000 0.990 111 L CA -0.487 54.482 54.840 0.215 0.000 0.821 111 L CB 1.712 43.794 42.059 0.039 0.000 1.279 111 L HN 0.612 nan 8.230 nan 0.000 0.412 112 L N 3.391 124.780 121.223 0.278 0.000 2.325 112 L HA 0.541 4.880 4.340 -0.001 0.000 0.281 112 L C -0.017 176.859 176.870 0.011 0.000 1.004 112 L CA -0.644 54.273 54.840 0.128 0.000 0.823 112 L CB 1.649 43.714 42.059 0.011 0.000 1.236 112 L HN 0.513 nan 8.230 nan 0.000 0.415 113 R N 3.706 123.982 120.500 -0.373 0.000 2.248 113 R HA 0.421 4.761 4.340 -0.001 0.000 0.328 113 R C -0.631 175.418 176.300 -0.419 0.000 1.067 113 R CA -0.409 55.161 56.100 -0.883 0.000 0.924 113 R CB 0.608 30.341 30.300 -0.945 0.000 1.013 113 R HN 0.524 nan 8.270 nan 0.000 0.454 114 L N 2.053 123.061 121.223 -0.359 0.000 2.417 114 L HA 0.158 4.498 4.340 -0.001 0.000 0.268 114 L C 1.546 178.305 176.870 -0.184 0.000 1.158 114 L CA -0.173 54.549 54.840 -0.196 0.000 0.819 114 L CB 0.995 42.974 42.059 -0.133 0.000 1.112 114 L HN 0.731 nan 8.230 nan 0.000 0.458 115 A N 2.030 124.784 122.820 -0.110 0.000 2.067 115 A HA -0.027 4.293 4.320 -0.001 0.000 0.219 115 A C 0.683 178.224 177.584 -0.073 0.000 1.158 115 A CA 1.096 53.083 52.037 -0.083 0.000 0.661 115 A CB -0.085 18.889 19.000 -0.044 0.000 0.801 115 A HN 0.787 nan 8.150 nan 0.000 0.452 116 Q N -1.567 118.191 119.800 -0.069 0.000 2.456 116 Q HA 0.547 4.887 4.340 -0.001 0.000 0.283 116 Q C -0.895 175.072 176.000 -0.055 0.000 1.084 116 Q CA -0.348 55.424 55.803 -0.053 0.000 0.801 116 Q CB 1.919 30.638 28.738 -0.032 0.000 1.434 116 Q HN 0.116 nan 8.270 nan 0.000 0.419 117 S N 0.663 116.338 115.700 -0.041 0.000 2.499 117 S HA 0.404 4.874 4.470 -0.001 0.000 0.275 117 S C 0.033 174.624 174.600 -0.016 0.000 1.257 117 S CA -0.727 57.457 58.200 -0.027 0.000 1.050 117 S CB 0.280 63.472 63.200 -0.013 0.000 0.937 117 S HN 0.448 nan 8.310 nan 0.000 0.490 118 V N 2.574 122.481 119.914 -0.011 0.000 3.051 118 V HA 0.483 4.603 4.120 -0.001 0.000 0.306 118 V C 0.318 176.414 176.094 0.004 0.000 1.083 118 V CA -0.499 61.797 62.300 -0.007 0.000 1.104 118 V CB 0.466 32.286 31.823 -0.005 0.000 1.027 118 V HN 0.701 nan 8.190 nan 0.000 0.483 119 T N 5.014 119.571 114.554 0.005 0.000 2.767 119 T HA 0.579 4.929 4.350 -0.001 0.000 0.288 119 T C -0.140 174.573 174.700 0.022 0.000 0.963 119 T CA -0.281 61.826 62.100 0.012 0.000 1.019 119 T CB 0.704 69.578 68.868 0.010 0.000 0.923 119 T HN 0.602 nan 8.240 nan 0.000 0.468 120 L N 4.939 126.175 121.223 0.021 0.000 2.290 120 L HA 0.486 4.825 4.340 -0.001 0.000 0.284 120 L C 0.459 177.340 176.870 0.018 0.000 1.078 120 L CA -0.697 54.157 54.840 0.023 0.000 0.815 120 L CB 0.235 42.306 42.059 0.019 0.000 1.162 120 L HN 0.746 nan 8.230 nan 0.000 0.435 121 N N -0.498 118.216 118.700 0.023 0.000 3.343 121 N HA 0.224 4.964 4.740 -0.001 0.000 0.330 121 N C 0.486 175.947 175.510 -0.083 0.000 1.560 121 N CA -0.373 52.675 53.050 -0.002 0.000 0.752 121 N CB 0.480 39.002 38.487 0.059 0.000 1.863 121 N HN 0.313 nan 8.380 nan 0.000 0.636 122 S N -2.012 113.547 115.700 -0.234 0.000 2.537 122 S HA -0.124 4.346 4.470 -0.001 0.000 0.240 122 S C 0.542 174.829 174.600 -0.521 0.000 0.981 122 S CA 0.703 58.660 58.200 -0.404 0.000 0.948 122 S CB -0.874 62.002 63.200 -0.541 0.000 0.759 122 S HN 0.560 nan 8.310 nan 0.000 0.531 123 Y N 0.780 121.072 120.300 -0.014 0.000 2.509 123 Y HA 0.457 5.006 4.550 -0.001 0.000 0.270 123 Y C 0.562 176.476 175.900 0.024 0.000 1.103 123 Y CA -0.479 57.622 58.100 0.002 0.000 1.278 123 Y CB 0.416 38.876 38.460 0.000 0.000 1.087 123 Y HN 0.127 nan 8.280 nan 0.000 0.542 124 V N 2.117 122.100 119.914 0.116 0.000 2.409 124 V HA 0.428 4.548 4.120 -0.001 0.000 0.290 124 V C -0.656 175.470 176.094 0.054 0.000 1.017 124 V CA -0.762 61.594 62.300 0.093 0.000 0.841 124 V CB 1.321 33.192 31.823 0.081 0.000 1.003 124 V HN -0.005 nan 8.190 nan 0.000 0.426 125 Q N 3.268 123.105 119.800 0.063 0.000 2.456 125 Q HA 0.637 4.977 4.340 -0.001 0.000 0.283 125 Q C -0.988 175.054 176.000 0.070 0.000 1.084 125 Q CA -0.729 55.104 55.803 0.050 0.000 0.801 125 Q CB 3.290 32.049 28.738 0.035 0.000 1.434 125 Q HN 0.606 nan 8.270 nan 0.000 0.419 126 L N 0.441 121.701 121.223 0.061 0.000 2.395 126 L HA 0.541 4.880 4.340 -0.001 0.000 0.269 126 L C 0.972 177.892 176.870 0.083 0.000 1.133 126 L CA -0.692 54.191 54.840 0.070 0.000 0.812 126 L CB 0.595 42.689 42.059 0.057 0.000 1.125 126 L HN 0.631 nan 8.230 nan 0.000 0.452 127 G N 1.401 110.256 108.800 0.092 0.000 2.415 127 G HA2 0.428 4.388 3.960 -0.001 0.000 0.269 127 G HA3 0.428 4.388 3.960 -0.001 0.000 0.269 127 G C -0.393 174.553 174.900 0.077 0.000 1.209 127 G CA -0.406 44.759 45.100 0.108 0.000 0.835 127 G HN 0.323 nan 8.290 nan 0.000 0.534 128 V N 3.371 123.340 119.914 0.091 0.000 2.432 128 V HA 0.207 4.326 4.120 -0.001 0.000 0.271 128 V C 0.582 176.690 176.094 0.022 0.000 1.046 128 V CA -0.324 62.011 62.300 0.058 0.000 0.945 128 V CB 0.702 32.571 31.823 0.076 0.000 0.992 128 V HN 0.485 nan 8.190 nan 0.000 0.471 129 L N 7.801 129.017 121.223 -0.012 0.000 2.375 129 L HA 0.443 4.783 4.340 -0.001 0.000 0.271 129 L C -1.643 175.169 176.870 -0.098 0.000 1.107 129 L CA -1.635 53.169 54.840 -0.060 0.000 0.806 129 L CB 0.942 42.977 42.059 -0.041 0.000 1.146 129 L HN 0.469 nan 8.230 nan 0.000 0.447 130 P HA 0.046 nan 4.420 nan 0.000 0.270 130 P C -0.733 176.520 177.300 -0.080 0.000 1.223 130 P CA -0.509 62.474 63.100 -0.195 0.000 0.785 130 P CB 0.678 32.110 31.700 -0.448 0.000 0.923 131 R N 1.120 121.600 120.500 -0.033 0.000 2.537 131 R HA 0.306 4.646 4.340 -0.001 0.000 0.280 131 R C 0.100 176.390 176.300 -0.015 0.000 1.058 131 R CA -0.331 55.760 56.100 -0.015 0.000 1.057 131 R CB 0.171 30.471 30.300 0.000 0.000 0.973 131 R HN 0.631 nan 8.270 nan 0.000 0.438 132 A N 2.553 125.363 122.820 -0.015 0.000 2.584 132 A HA 0.244 4.564 4.320 -0.001 0.000 0.239 132 A C 1.265 178.837 177.584 -0.020 0.000 1.043 132 A CA 0.963 52.989 52.037 -0.018 0.000 0.756 132 A CB -0.370 18.620 19.000 -0.016 0.000 0.963 132 A HN 1.095 nan 8.150 nan 0.000 0.511 133 G N 2.142 110.924 108.800 -0.030 0.000 2.176 133 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.253 133 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.253 133 G C 0.388 175.280 174.900 -0.014 0.000 0.979 133 G CA 0.456 45.536 45.100 -0.033 0.000 0.641 133 G HN 1.305 nan 8.290 nan 0.000 0.530 134 T N 2.492 117.053 114.554 0.013 0.000 2.799 134 T HA 0.525 4.874 4.350 -0.001 0.000 0.296 134 T C 0.538 175.270 174.700 0.053 0.000 0.947 134 T CA 0.123 62.250 62.100 0.045 0.000 1.141 134 T CB 1.292 70.222 68.868 0.102 0.000 0.891 134 T HN 0.225 nan 8.240 nan 0.000 0.533 135 I N 3.988 124.569 120.570 0.019 0.000 2.412 135 I HA 0.353 4.522 4.170 -0.001 0.000 0.296 135 I C 0.340 176.444 176.117 -0.022 0.000 0.987 135 I CA -0.892 60.408 61.300 -0.000 0.000 1.180 135 I CB 1.314 39.303 38.000 -0.018 0.000 1.340 135 I HN 0.489 nan 8.210 nan 0.000 0.455 136 L N 4.487 125.674 121.223 -0.060 0.000 2.350 136 L HA 0.480 4.820 4.340 -0.001 0.000 0.275 136 L C 0.868 177.696 176.870 -0.069 0.000 1.099 136 L CA -0.515 54.260 54.840 -0.109 0.000 0.808 136 L CB 1.231 43.166 42.059 -0.208 0.000 1.149 136 L HN 0.703 nan 8.230 nan 0.000 0.442 137 A N 2.595 125.378 122.820 -0.062 0.000 2.406 137 A HA 0.078 4.398 4.320 -0.001 0.000 0.243 137 A C 0.090 177.645 177.584 -0.047 0.000 1.082 137 A CA -0.270 51.742 52.037 -0.042 0.000 0.786 137 A CB -0.024 18.956 19.000 -0.033 0.000 1.029 137 A HN 0.806 nan 8.150 nan 0.000 0.495 138 N N 0.213 118.891 118.700 -0.036 0.000 2.454 138 N HA -0.006 4.734 4.740 -0.001 0.000 0.254 138 N C 0.368 175.855 175.510 -0.038 0.000 1.228 138 N CA 1.383 54.409 53.050 -0.040 0.000 0.900 138 N CB -0.201 38.265 38.487 -0.035 0.000 1.089 138 N HN 0.773 nan 8.380 nan 0.000 0.449 139 N N 0.055 118.727 118.700 -0.046 0.000 2.754 139 N HA -0.221 4.519 4.740 -0.001 0.000 0.248 139 N C -1.324 174.160 175.510 -0.044 0.000 1.093 139 N CA 0.440 53.465 53.050 -0.042 0.000 0.699 139 N CB -0.747 37.732 38.487 -0.013 0.000 1.016 139 N HN 0.369 nan 8.380 nan 0.000 0.552 140 S N 1.094 116.751 115.700 -0.072 0.000 2.548 140 S HA 0.235 4.704 4.470 -0.001 0.000 0.277 140 S C -2.126 172.425 174.600 -0.081 0.000 1.315 140 S CA -0.737 57.419 58.200 -0.073 0.000 1.050 140 S CB 0.971 64.101 63.200 -0.117 0.000 0.918 140 S HN 0.132 nan 8.310 nan 0.000 0.497 141 P HA 0.275 nan 4.420 nan 0.000 0.275 141 P C -0.975 176.385 177.300 0.100 0.000 1.276 141 P CA -0.167 63.000 63.100 0.113 0.000 0.782 141 P CB -0.164 31.712 31.700 0.292 0.000 0.851 142 c N 4.204 122.749 118.600 -0.093 0.000 2.994 142 c HA 0.598 5.167 4.570 -0.001 0.000 0.304 142 c C -0.689 173.333 174.090 -0.113 0.000 1.273 142 c CA -0.402 55.932 56.329 0.009 0.000 1.537 142 c CB 1.459 43.880 42.510 -0.149 0.000 2.001 142 c HN 0.492 nan 8.230 nan 0.000 0.471 143 Y N 0.861 121.193 120.300 0.054 0.000 2.425 143 Y HA 0.685 5.234 4.550 -0.001 0.000 0.344 143 Y C -0.039 175.785 175.900 -0.127 0.000 0.969 143 Y CA -0.564 57.509 58.100 -0.045 0.000 1.052 143 Y CB 1.384 39.743 38.460 -0.169 0.000 1.215 143 Y HN 0.606 nan 8.280 nan 0.000 0.451 144 I N 3.351 123.947 120.570 0.043 0.000 2.412 144 I HA 0.591 4.761 4.170 -0.001 0.000 0.296 144 I C -0.740 175.334 176.117 -0.073 0.000 0.987 144 I CA -0.293 61.020 61.300 0.020 0.000 1.180 144 I CB 1.241 39.323 38.000 0.137 0.000 1.340 144 I HN 0.782 nan 8.210 nan 0.000 0.455 145 T N 2.691 117.166 114.554 -0.132 0.000 2.907 145 T HA 0.948 5.298 4.350 -0.001 0.000 0.292 145 T C -0.338 174.261 174.700 -0.169 0.000 1.043 145 T CA -0.709 61.243 62.100 -0.246 0.000 1.003 145 T CB 1.957 70.562 68.868 -0.438 0.000 1.084 145 T HN 1.041 nan 8.240 nan 0.000 0.483 146 G N -0.194 108.440 108.800 -0.276 0.000 2.328 146 G HA2 0.350 4.310 3.960 -0.001 0.000 0.299 146 G HA3 0.350 4.310 3.960 -0.001 0.000 0.299 146 G C -1.057 173.679 174.900 -0.274 0.000 1.435 146 G CA -0.874 44.112 45.100 -0.191 0.000 0.865 146 G HN 0.672 nan 8.290 nan 0.000 0.601 147 W N 0.943 122.209 121.300 -0.058 0.000 3.239 147 W HA 0.347 5.006 4.660 -0.001 0.000 0.348 147 W C 1.229 177.677 176.519 -0.119 0.000 1.183 147 W CA 0.043 57.279 57.345 -0.182 0.000 1.819 147 W CB 0.794 29.967 29.460 -0.479 0.000 1.091 147 W HN 0.827 nan 8.180 nan 0.000 0.629 148 G N 0.986 109.899 108.800 0.188 0.000 2.631 148 G HA2 0.232 4.192 3.960 -0.001 0.000 0.271 148 G HA3 0.232 4.192 3.960 -0.001 0.000 0.271 148 G C -0.412 174.559 174.900 0.119 0.000 1.302 148 G CA -0.626 44.580 45.100 0.176 0.000 1.002 148 G HN -0.158 nan 8.290 nan 0.000 0.519 149 L N 0.106 121.397 121.223 0.113 0.000 2.615 149 L HA 0.036 4.376 4.340 -0.001 0.000 0.284 149 L C 2.248 179.159 176.870 0.069 0.000 1.237 149 L CA 1.210 56.102 54.840 0.087 0.000 0.905 149 L CB 0.741 42.850 42.059 0.084 0.000 1.149 149 L HN 0.742 nan 8.230 nan 0.000 0.499 150 T N 0.592 115.181 114.554 0.059 0.000 3.081 150 T HA 0.205 4.555 4.350 -0.001 0.000 0.255 150 T C 0.837 175.563 174.700 0.044 0.000 1.113 150 T CA 0.089 62.217 62.100 0.048 0.000 1.082 150 T CB 0.108 69.001 68.868 0.043 0.000 0.939 150 T HN 0.473 nan 8.240 nan 0.000 0.506 151 R N 0.389 120.916 120.500 0.046 0.000 2.808 151 R HA 0.478 4.818 4.340 -0.001 0.000 0.272 151 R C -0.967 175.360 176.300 0.045 0.000 0.995 151 R CA -0.798 55.327 56.100 0.041 0.000 0.917 151 R CB 1.267 31.589 30.300 0.036 0.000 1.217 151 R HN 0.019 nan 8.270 nan 0.000 0.471 152 T N 2.934 117.512 114.554 0.041 0.000 2.871 152 T HA -0.013 4.337 4.350 -0.001 0.000 0.296 152 T C 0.551 175.275 174.700 0.040 0.000 0.998 152 T CA 0.341 62.466 62.100 0.042 0.000 1.162 152 T CB -0.111 68.778 68.868 0.036 0.000 0.947 152 T HN 0.590 nan 8.240 nan 0.000 0.536 153 N N 0.934 119.661 118.700 0.045 0.000 2.714 153 N HA -0.149 4.590 4.740 -0.001 0.000 0.250 153 N C 0.635 176.171 175.510 0.043 0.000 1.117 153 N CA 1.075 54.151 53.050 0.043 0.000 0.719 153 N CB -1.179 37.330 38.487 0.035 0.000 1.081 153 N HN 0.823 nan 8.380 nan 0.000 0.557 154 G N -0.201 108.627 108.800 0.048 0.000 2.773 154 G HA2 0.501 4.460 3.960 -0.001 0.000 0.186 154 G HA3 0.501 4.460 3.960 -0.001 0.000 0.186 154 G C 0.061 174.993 174.900 0.054 0.000 1.411 154 G CA -0.095 45.033 45.100 0.046 0.000 1.054 154 G HN 0.307 nan 8.290 nan 0.000 0.579 155 Q N -0.955 118.878 119.800 0.055 0.000 2.433 155 Q HA 0.580 4.920 4.340 -0.001 0.000 0.279 155 Q C -0.696 175.347 176.000 0.072 0.000 1.105 155 Q CA -0.948 54.893 55.803 0.062 0.000 0.815 155 Q CB 1.931 30.701 28.738 0.053 0.000 1.403 155 Q HN 0.358 nan 8.270 nan 0.000 0.435 156 L N 1.435 122.708 121.223 0.084 0.000 2.573 156 L HA 0.080 4.419 4.340 -0.001 0.000 0.290 156 L C 0.458 177.376 176.870 0.080 0.000 1.247 156 L CA 0.049 54.944 54.840 0.091 0.000 0.876 156 L CB 0.110 42.221 42.059 0.088 0.000 1.123 156 L HN 0.847 nan 8.230 nan 0.000 0.505 157 A N 3.099 125.975 122.820 0.094 0.000 2.407 157 A HA 0.204 4.523 4.320 -0.001 0.000 0.248 157 A C 0.794 178.457 177.584 0.132 0.000 1.082 157 A CA -0.313 51.779 52.037 0.091 0.000 0.785 157 A CB 0.518 19.557 19.000 0.065 0.000 1.020 157 A HN 0.884 nan 8.150 nan 0.000 0.489 158 Q N 0.620 120.481 119.800 0.101 0.000 2.384 158 Q HA 0.082 4.422 4.340 -0.001 0.000 0.207 158 Q C 0.324 176.421 176.000 0.161 0.000 0.904 158 Q CA 0.850 56.722 55.803 0.114 0.000 0.933 158 Q CB -0.174 28.598 28.738 0.058 0.000 1.077 158 Q HN 0.709 nan 8.270 nan 0.000 0.522 159 T N -1.181 113.423 114.554 0.084 0.000 2.918 159 T HA 0.494 4.844 4.350 -0.001 0.000 0.286 159 T C -0.314 174.236 174.700 -0.249 0.000 1.026 159 T CA -1.077 60.973 62.100 -0.085 0.000 1.031 159 T CB 1.809 70.572 68.868 -0.175 0.000 1.046 159 T HN 0.168 nan 8.240 nan 0.000 0.479 160 L N 2.597 123.469 121.223 -0.585 0.000 2.540 160 L HA 0.236 4.576 4.340 -0.001 0.000 0.276 160 L C 0.005 176.643 176.870 -0.388 0.000 1.212 160 L CA 0.788 55.088 54.840 -0.899 0.000 0.893 160 L CB -0.096 41.480 42.059 -0.804 0.000 1.138 160 L HN 0.639 nan 8.230 nan 0.000 0.491 161 Q N 4.529 124.124 119.800 -0.342 0.000 2.301 161 Q HA 0.459 4.798 4.340 -0.001 0.000 0.267 161 Q C -1.070 174.865 176.000 -0.107 0.000 1.035 161 Q CA -0.572 55.149 55.803 -0.136 0.000 0.856 161 Q CB 2.054 30.742 28.738 -0.085 0.000 1.337 161 Q HN 0.762 nan 8.270 nan 0.000 0.450 162 Q N -0.719 119.087 119.800 0.010 0.000 2.397 162 Q HA 0.890 5.229 4.340 -0.001 0.000 0.275 162 Q C -1.630 174.469 176.000 0.165 0.000 1.090 162 Q CA -1.146 54.692 55.803 0.057 0.000 0.809 162 Q CB 2.261 31.085 28.738 0.143 0.000 1.362 162 Q HN 0.526 nan 8.270 nan 0.000 0.431 163 A N 1.700 124.632 122.820 0.187 0.000 2.449 163 A HA 0.489 4.809 4.320 -0.001 0.000 0.302 163 A C -2.041 175.580 177.584 0.061 0.000 1.048 163 A CA -0.659 51.471 52.037 0.155 0.000 0.708 163 A CB 1.272 20.317 19.000 0.074 0.000 1.274 163 A HN 0.708 nan 8.150 nan 0.000 0.410 164 Y N 2.222 122.390 120.300 -0.220 0.000 2.480 164 Y HA 0.516 5.066 4.550 -0.001 0.000 0.341 164 Y C -0.867 174.874 175.900 -0.264 0.000 1.031 164 Y CA -0.506 57.240 58.100 -0.590 0.000 1.295 164 Y CB 0.709 38.906 38.460 -0.438 0.000 1.162 164 Y HN 0.456 nan 8.280 nan 0.000 0.523 165 L N 10.464 131.284 121.223 -0.671 0.000 2.462 165 L HA 0.446 4.786 4.340 -0.001 0.000 0.255 165 L C -2.370 174.184 176.870 -0.527 0.000 1.076 165 L CA -2.123 52.462 54.840 -0.425 0.000 0.920 165 L CB 1.133 43.097 42.059 -0.159 0.000 1.214 165 L HN 0.511 nan 8.230 nan 0.000 0.472 166 P HA 0.067 nan 4.420 nan 0.000 0.266 166 P C -0.127 177.050 177.300 -0.206 0.000 1.195 166 P CA -0.087 62.777 63.100 -0.392 0.000 0.768 166 P CB 0.277 31.795 31.700 -0.304 0.000 0.838 167 T N -0.596 113.860 114.554 -0.163 0.000 2.900 167 T HA 0.221 4.571 4.350 -0.001 0.000 0.307 167 T C 0.182 174.845 174.700 -0.063 0.000 1.065 167 T CA -0.516 61.520 62.100 -0.107 0.000 1.105 167 T CB 0.098 68.895 68.868 -0.119 0.000 0.979 167 T HN 0.148 nan 8.240 nan 0.000 0.544 168 V N 4.231 124.126 119.914 -0.031 0.000 2.313 168 V HA 0.279 4.399 4.120 -0.001 0.000 0.278 168 V C 0.218 176.280 176.094 -0.052 0.000 1.017 168 V CA -1.104 61.168 62.300 -0.046 0.000 0.823 168 V CB 0.520 32.336 31.823 -0.012 0.000 1.010 168 V HN 1.128 nan 8.190 nan 0.000 0.443 169 D N 2.888 123.255 120.400 -0.055 0.000 2.362 169 D HA -0.116 4.524 4.640 -0.001 0.000 0.238 169 D C 1.118 177.422 176.300 0.006 0.000 1.212 169 D CA -0.146 53.848 54.000 -0.010 0.000 0.902 169 D CB 0.671 41.465 40.800 -0.009 0.000 1.180 169 D HN 0.434 nan 8.370 nan 0.000 0.445 170 Y N 1.142 121.408 120.300 -0.055 0.000 2.139 170 Y HA -0.283 4.267 4.550 -0.001 0.000 0.282 170 Y C 2.460 178.330 175.900 -0.050 0.000 1.179 170 Y CA 2.863 60.938 58.100 -0.042 0.000 1.161 170 Y CB -0.694 37.749 38.460 -0.028 0.000 0.970 170 Y HN 0.510 nan 8.280 nan 0.000 0.511 171 A N 0.293 123.040 122.820 -0.122 0.000 1.883 171 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 171 A C 2.339 179.771 177.584 -0.254 0.000 1.186 171 A CA 2.141 54.062 52.037 -0.194 0.000 0.624 171 A CB -1.116 17.847 19.000 -0.062 0.000 0.822 171 A HN 0.587 nan 8.150 nan 0.000 0.444 172 I N -1.352 119.060 120.570 -0.263 0.000 2.286 172 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 172 I C 2.588 178.321 176.117 -0.641 0.000 1.104 172 I CA 1.046 62.091 61.300 -0.425 0.000 1.397 172 I CB -0.354 37.384 38.000 -0.436 0.000 1.072 172 I HN 0.501 nan 8.210 nan 0.000 0.417 173 c N 0.743 119.079 118.600 -0.441 0.000 2.446 173 c HA -0.035 4.535 4.570 -0.001 0.000 0.279 173 c C 2.862 176.906 174.090 -0.077 0.000 1.366 173 c CA 1.253 57.440 56.329 -0.238 0.000 1.763 173 c CB -1.018 41.468 42.510 -0.040 0.000 1.929 173 c HN 0.603 nan 8.230 nan 0.000 0.509 174 S N 0.230 115.764 115.700 -0.277 0.000 2.597 174 S HA 0.147 4.617 4.470 -0.001 0.000 0.224 174 S C 0.517 175.050 174.600 -0.113 0.000 0.955 174 S CA 0.316 58.380 58.200 -0.227 0.000 0.933 174 S CB -0.491 62.338 63.200 -0.619 0.000 0.788 174 S HN 0.708 nan 8.310 nan 0.000 0.488 175 S N 0.761 116.416 115.700 -0.074 0.000 2.632 175 S HA 0.421 4.890 4.470 -0.001 0.000 0.267 175 S C 1.181 175.831 174.600 0.083 0.000 1.276 175 S CA -0.227 57.971 58.200 -0.003 0.000 0.998 175 S CB 1.020 64.220 63.200 0.001 0.000 0.953 175 S HN 0.146 nan 8.310 nan 0.000 0.547 176 S N 1.814 117.551 115.700 0.061 0.000 2.378 176 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 176 S C 2.184 176.813 174.600 0.048 0.000 1.052 176 S CA 2.115 60.345 58.200 0.050 0.000 1.084 176 S CB -0.988 62.229 63.200 0.028 0.000 0.950 176 S HN 0.827 nan 8.310 nan 0.000 0.440 177 S N -0.097 115.648 115.700 0.075 0.000 2.399 177 S HA -0.054 4.416 4.470 -0.001 0.000 0.231 177 S C 1.193 175.704 174.600 -0.149 0.000 1.022 177 S CA 1.185 59.372 58.200 -0.022 0.000 0.983 177 S CB -0.315 62.879 63.200 -0.009 0.000 0.803 177 S HN 0.494 nan 8.310 nan 0.000 0.480 178 Y N -1.084 119.162 120.300 -0.089 0.000 3.255 178 Y HA 0.242 4.792 4.550 -0.000 0.000 0.254 178 Y C 1.704 177.501 175.900 -0.171 0.000 0.887 178 Y CA -0.357 57.664 58.100 -0.132 0.000 1.161 178 Y CB -0.596 37.853 38.460 -0.018 0.000 1.152 178 Y HN 0.096 nan 8.280 nan 0.000 0.513 179 W N 0.204 121.634 121.300 0.216 0.000 3.114 179 W HA 0.304 4.964 4.660 -0.001 0.000 0.279 179 W C 1.366 177.943 176.519 0.097 0.000 1.277 179 W CA 0.816 58.248 57.345 0.145 0.000 1.630 179 W CB -0.093 29.467 29.460 0.167 0.000 1.087 179 W HN 0.677 nan 8.180 nan 0.000 0.637 180 G N 0.910 109.864 108.800 0.256 0.000 2.611 180 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.301 180 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.301 180 G C 1.136 176.119 174.900 0.138 0.000 1.233 180 G CA 0.846 46.033 45.100 0.145 0.000 0.993 180 G HN 0.114 nan 8.290 nan 0.000 0.553 181 S N 0.026 115.800 115.700 0.123 0.000 2.447 181 S HA -0.013 4.457 4.470 -0.001 0.000 0.233 181 S C 2.378 177.061 174.600 0.138 0.000 1.006 181 S CA 2.032 60.299 58.200 0.111 0.000 0.957 181 S CB -0.361 62.888 63.200 0.081 0.000 0.773 181 S HN 0.794 nan 8.310 nan 0.000 0.507 182 T N 1.724 116.393 114.554 0.192 0.000 2.833 182 T HA 0.007 4.357 4.350 -0.001 0.000 0.269 182 T C 0.828 175.641 174.700 0.190 0.000 1.054 182 T CA 0.653 62.861 62.100 0.180 0.000 1.135 182 T CB -0.080 68.973 68.868 0.308 0.000 0.869 182 T HN 0.134 nan 8.240 nan 0.000 0.466 183 V N 2.286 122.327 119.914 0.212 0.000 2.607 183 V HA 0.310 4.430 4.120 -0.001 0.000 0.289 183 V C 0.088 176.326 176.094 0.239 0.000 1.053 183 V CA -0.396 62.008 62.300 0.173 0.000 0.996 183 V CB 1.439 33.334 31.823 0.121 0.000 0.995 183 V HN 0.183 nan 8.190 nan 0.000 0.476 184 K N 2.716 123.248 120.400 0.220 0.000 2.352 184 K HA 0.356 4.676 4.320 -0.001 0.000 0.240 184 K C 0.753 177.420 176.600 0.112 0.000 1.017 184 K CA -0.796 55.614 56.287 0.205 0.000 0.851 184 K CB 0.902 33.437 32.500 0.059 0.000 1.261 184 K HN 0.526 nan 8.250 nan 0.000 0.451 185 N N 0.580 119.148 118.700 -0.219 0.000 2.550 185 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 185 N C 0.364 175.733 175.510 -0.235 0.000 1.110 185 N CA 0.497 53.246 53.050 -0.502 0.000 0.912 185 N CB 0.324 38.391 38.487 -0.699 0.000 0.968 185 N HN 0.480 nan 8.380 nan 0.000 0.448 186 S N -0.538 115.072 115.700 -0.151 0.000 2.671 186 S HA 0.229 4.698 4.470 -0.001 0.000 0.220 186 S C 0.488 175.078 174.600 -0.018 0.000 0.951 186 S CA -0.257 57.867 58.200 -0.127 0.000 0.932 186 S CB 0.014 63.105 63.200 -0.181 0.000 0.777 186 S HN 0.145 nan 8.310 nan 0.000 0.508 187 M N 0.952 120.552 119.600 -0.000 0.000 2.644 187 M HA 0.540 5.020 4.480 -0.001 0.000 0.304 187 M C -1.362 174.970 176.300 0.053 0.000 1.215 187 M CA -0.775 54.545 55.300 0.033 0.000 0.871 187 M CB 2.568 35.170 32.600 0.003 0.000 1.740 187 M HN -0.140 nan 8.290 nan 0.000 0.464 188 V N 0.830 120.792 119.914 0.079 0.000 2.513 188 V HA 0.427 4.547 4.120 -0.001 0.000 0.299 188 V C -0.792 175.390 176.094 0.145 0.000 1.035 188 V CA -0.726 61.622 62.300 0.079 0.000 0.889 188 V CB 1.776 33.603 31.823 0.007 0.000 0.988 188 V HN 0.951 nan 8.190 nan 0.000 0.440 189 c N 4.025 122.687 118.600 0.102 0.000 2.341 189 c HA 0.925 5.494 4.570 -0.001 0.000 0.338 189 c C 0.485 174.657 174.090 0.136 0.000 1.257 189 c CA -0.494 55.918 56.329 0.138 0.000 1.883 189 c CB 0.396 42.975 42.510 0.116 0.000 2.334 189 c HN 1.035 nan 8.230 nan 0.000 0.524 190 A N 2.727 125.690 122.820 0.238 0.000 2.488 190 A HA 0.911 5.231 4.320 -0.001 0.000 0.298 190 A C 0.116 177.790 177.584 0.150 0.000 1.044 190 A CA 0.500 52.611 52.037 0.124 0.000 0.693 190 A CB 0.938 19.945 19.000 0.012 0.000 1.272 190 A HN 2.310 nan 8.150 nan 0.000 0.402 191 G N 1.081 109.910 108.800 0.047 0.000 2.662 191 G HA2 0.421 4.381 3.960 -0.001 0.000 0.236 191 G HA3 0.421 4.381 3.960 -0.001 0.000 0.236 191 G C 1.394 176.345 174.900 0.084 0.000 1.212 191 G CA 1.377 46.502 45.100 0.042 0.000 0.968 191 G HN 2.836 nan 8.290 nan 0.000 0.576 192 G N -0.290 108.565 108.800 0.092 0.000 2.141 192 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.242 192 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.242 192 G C 0.771 175.690 174.900 0.032 0.000 0.982 192 G CA 1.437 46.587 45.100 0.084 0.000 0.662 192 G HN 2.245 nan 8.290 nan 0.000 0.527 193 D N -0.070 120.346 120.400 0.027 0.000 2.349 193 D HA 0.343 4.982 4.640 -0.001 0.000 0.224 193 D C 1.916 178.216 176.300 -0.000 0.000 1.029 193 D CA 0.801 54.809 54.000 0.013 0.000 0.879 193 D CB -0.654 40.160 40.800 0.023 0.000 0.906 193 D HN 1.578 nan 8.370 nan 0.000 0.528 194 G N -0.691 108.107 108.800 -0.004 0.000 2.184 194 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.264 194 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.264 194 G C 0.904 175.808 174.900 0.006 0.000 0.975 194 G CA 0.571 45.666 45.100 -0.009 0.000 0.642 194 G HN 0.400 nan 8.290 nan 0.000 0.536 195 V N -0.462 119.462 119.914 0.017 0.000 2.996 195 V HA 0.367 4.487 4.120 -0.001 0.000 0.235 195 V C 1.380 177.493 176.094 0.033 0.000 1.205 195 V CA 1.294 63.609 62.300 0.024 0.000 1.225 195 V CB 0.264 32.105 31.823 0.029 0.000 0.995 195 V HN 0.328 nan 8.190 nan 0.000 0.484 196 R N 0.520 121.041 120.500 0.035 0.000 2.637 196 R HA 0.716 5.056 4.340 -0.001 0.000 0.291 196 R C -0.724 175.601 176.300 0.042 0.000 0.963 196 R CA 0.235 56.359 56.100 0.041 0.000 0.901 196 R CB 2.087 32.411 30.300 0.041 0.000 1.160 196 R HN 0.517 nan 8.270 nan 0.000 0.457 197 S N -0.266 115.463 115.700 0.047 0.000 2.627 197 S HA 0.456 4.926 4.470 -0.001 0.000 0.268 197 S C -0.470 174.162 174.600 0.052 0.000 1.130 197 S CA -0.939 57.294 58.200 0.054 0.000 0.819 197 S CB 1.051 64.283 63.200 0.053 0.000 1.100 197 S HN 0.696 nan 8.310 nan 0.000 0.465 198 G N -0.491 108.334 108.800 0.041 0.000 2.539 198 G HA2 0.562 4.522 3.960 -0.001 0.000 0.258 198 G HA3 0.562 4.522 3.960 -0.001 0.000 0.258 198 G C -0.228 174.691 174.900 0.031 0.000 1.202 198 G CA -0.178 44.934 45.100 0.021 0.000 0.851 198 G HN 1.164 nan 8.290 nan 0.000 0.556 199 c N -0.506 118.123 118.600 0.049 0.000 3.332 199 c HA 0.527 5.097 4.570 -0.001 0.000 0.329 199 c C -0.255 173.889 174.090 0.090 0.000 1.434 199 c CA -0.720 55.649 56.329 0.067 0.000 1.314 199 c CB 1.199 43.750 42.510 0.068 0.000 1.664 199 c HN 0.856 nan 8.230 nan 0.000 0.457 200 Q N 0.813 120.673 119.800 0.100 0.000 2.304 200 Q HA 0.372 4.711 4.340 -0.001 0.000 0.315 200 Q C 1.094 177.194 176.000 0.166 0.000 1.075 200 Q CA 2.369 58.248 55.803 0.126 0.000 0.988 200 Q CB 0.170 28.976 28.738 0.113 0.000 1.146 200 Q HN 1.465 nan 8.270 nan 0.000 0.383 201 G N 2.585 111.508 108.800 0.205 0.000 2.213 201 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.236 201 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.236 201 G C 0.391 175.496 174.900 0.341 0.000 0.991 201 G CA 0.167 45.446 45.100 0.298 0.000 0.629 201 G HN 0.668 nan 8.290 nan 0.000 0.517 202 D N 0.910 121.443 120.400 0.221 0.000 2.350 202 D HA 0.210 4.850 4.640 -0.001 0.000 0.213 202 D C 1.241 177.617 176.300 0.126 0.000 1.031 202 D CA 0.542 54.652 54.000 0.182 0.000 0.861 202 D CB 0.235 41.099 40.800 0.106 0.000 0.926 202 D HN 0.334 nan 8.370 nan 0.000 0.520 203 S N -0.334 115.438 115.700 0.121 0.000 2.558 203 S HA 0.278 4.748 4.470 -0.001 0.000 0.293 203 S C 1.572 176.155 174.600 -0.029 0.000 1.292 203 S CA 0.901 59.145 58.200 0.073 0.000 1.063 203 S CB 0.894 64.216 63.200 0.204 0.000 0.831 203 S HN 0.495 nan 8.310 nan 0.000 0.499 204 G N 2.360 111.102 108.800 -0.098 0.000 2.268 204 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.240 204 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.240 204 G C 0.470 175.357 174.900 -0.022 0.000 1.010 204 G CA -0.003 45.029 45.100 -0.114 0.000 0.618 204 G HN 1.131 nan 8.290 nan 0.000 0.516 205 G N 1.128 109.948 108.800 0.032 0.000 2.651 205 G HA2 0.560 4.520 3.960 -0.001 0.000 0.260 205 G HA3 0.560 4.520 3.960 -0.001 0.000 0.260 205 G C -1.854 173.057 174.900 0.018 0.000 1.216 205 G CA -0.109 45.024 45.100 0.055 0.000 0.913 205 G HN 0.402 nan 8.290 nan 0.000 0.535 206 P HA 0.252 nan 4.420 nan 0.000 0.282 206 P C -1.006 176.107 177.300 -0.311 0.000 1.249 206 P CA -0.485 62.449 63.100 -0.276 0.000 0.806 206 P CB 1.896 33.255 31.700 -0.568 0.000 0.984 207 L N 4.612 125.648 121.223 -0.311 0.000 2.294 207 L HA 0.365 4.705 4.340 -0.001 0.000 0.283 207 L C -0.239 176.474 176.870 -0.263 0.000 1.015 207 L CA -0.405 54.207 54.840 -0.381 0.000 0.831 207 L CB 0.196 41.717 42.059 -0.898 0.000 1.217 207 L HN 0.364 nan 8.230 nan 0.000 0.420 208 H N 4.307 123.346 119.070 -0.051 0.000 2.517 208 H HA 0.429 4.985 4.556 -0.001 0.000 0.317 208 H C -0.872 174.655 175.328 0.331 0.000 1.080 208 H CA -0.623 55.519 56.048 0.156 0.000 1.301 208 H CB 1.302 31.120 29.762 0.093 0.000 1.425 208 H HN 0.574 nan 8.280 nan 0.000 0.471 209 c N 4.243 123.136 118.600 0.488 0.000 2.498 209 c HA 0.241 4.811 4.570 -0.001 0.000 0.316 209 c C 0.575 174.767 174.090 0.170 0.000 1.209 209 c CA -0.888 55.607 56.329 0.276 0.000 1.518 209 c CB 1.421 43.898 42.510 -0.054 0.000 2.147 209 c HN 0.707 nan 8.230 nan 0.000 0.483 210 L N 3.397 124.583 121.223 -0.061 0.000 2.361 210 L HA 0.538 4.877 4.340 -0.001 0.000 0.278 210 L C -0.857 175.916 176.870 -0.162 0.000 1.113 210 L CA 0.362 54.964 54.840 -0.397 0.000 0.849 210 L CB 0.635 42.402 42.059 -0.486 0.000 1.155 210 L HN 0.529 nan 8.230 nan 0.000 0.452 211 V N 4.848 124.701 119.914 -0.103 0.000 2.524 211 V HA 0.225 4.345 4.120 -0.001 0.000 0.297 211 V C 0.109 176.188 176.094 -0.025 0.000 1.035 211 V CA -0.709 61.574 62.300 -0.029 0.000 0.867 211 V CB 1.648 33.516 31.823 0.075 0.000 1.004 211 V HN 0.942 nan 8.190 nan 0.000 0.426 212 N N 4.182 122.865 118.700 -0.029 0.000 2.716 212 N HA -0.229 4.511 4.740 -0.001 0.000 0.250 212 N C 1.074 176.565 175.510 -0.032 0.000 1.033 212 N CA 1.104 54.140 53.050 -0.023 0.000 0.727 212 N CB -0.621 37.862 38.487 -0.006 0.000 0.950 212 N HN 1.453 nan 8.380 nan 0.000 0.541 213 G N -0.929 107.835 108.800 -0.060 0.000 2.159 213 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.256 213 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.256 213 G C -0.159 174.695 174.900 -0.077 0.000 0.977 213 G CA 0.576 45.635 45.100 -0.069 0.000 0.652 213 G HN 0.629 nan 8.290 nan 0.000 0.531 214 Q N -0.436 119.318 119.800 -0.077 0.000 2.330 214 Q HA 0.623 4.963 4.340 -0.001 0.000 0.269 214 Q C -0.703 175.279 176.000 -0.029 0.000 1.022 214 Q CA -1.071 54.720 55.803 -0.021 0.000 0.796 214 Q CB 0.998 29.750 28.738 0.023 0.000 1.271 214 Q HN 0.246 nan 8.270 nan 0.000 0.450 215 Y N 1.362 121.733 120.300 0.119 0.000 2.425 215 Y HA 0.415 4.965 4.550 -0.001 0.000 0.331 215 Y C 0.290 176.310 175.900 0.199 0.000 1.157 215 Y CA 0.433 58.652 58.100 0.199 0.000 1.372 215 Y CB 1.270 39.887 38.460 0.262 0.000 1.253 215 Y HN 0.650 nan 8.280 nan 0.000 0.536 216 A N 2.434 125.482 122.820 0.380 0.000 2.435 216 A HA 0.695 5.014 4.320 -0.001 0.000 0.304 216 A C -1.425 176.308 177.584 0.248 0.000 1.064 216 A CA -0.821 51.363 52.037 0.246 0.000 0.727 216 A CB 1.029 20.113 19.000 0.140 0.000 1.284 216 A HN 0.461 nan 8.150 nan 0.000 0.415 217 V N 3.730 123.685 119.914 0.069 0.000 2.356 217 V HA 0.154 4.274 4.120 -0.001 0.000 0.258 217 V C 0.794 176.816 176.094 -0.121 0.000 1.065 217 V CA 0.088 62.376 62.300 -0.020 0.000 0.935 217 V CB -0.483 31.316 31.823 -0.040 0.000 1.061 217 V HN 1.001 nan 8.190 nan 0.000 0.484 218 H N 3.101 122.135 119.070 -0.059 0.000 2.582 218 H HA 0.262 4.817 4.556 -0.001 0.000 0.269 218 H C 1.125 176.395 175.328 -0.097 0.000 0.962 218 H CA 0.799 56.807 56.048 -0.067 0.000 1.230 218 H CB 1.463 31.174 29.762 -0.084 0.000 1.445 218 H HN 0.677 nan 8.280 nan 0.000 0.528 219 G N 0.531 109.285 108.800 -0.076 0.000 2.519 219 G HA2 0.460 4.420 3.960 -0.001 0.000 0.307 219 G HA3 0.460 4.420 3.960 -0.001 0.000 0.307 219 G C -1.200 173.752 174.900 0.088 0.000 1.266 219 G CA -0.317 44.763 45.100 -0.033 0.000 0.970 219 G HN -0.018 nan 8.290 nan 0.000 0.481 220 V N 1.156 121.175 119.914 0.175 0.000 2.384 220 V HA 0.348 4.468 4.120 -0.001 0.000 0.287 220 V C 0.423 176.613 176.094 0.161 0.000 1.020 220 V CA -0.607 61.761 62.300 0.113 0.000 0.850 220 V CB 1.530 33.351 31.823 -0.004 0.000 0.987 220 V HN 0.824 nan 8.190 nan 0.000 0.436 221 T N 3.639 118.262 114.554 0.114 0.000 2.902 221 T HA 0.110 4.460 4.350 -0.001 0.000 0.301 221 T C 0.959 175.572 174.700 -0.146 0.000 1.012 221 T CA 0.624 62.616 62.100 -0.181 0.000 1.151 221 T CB 1.149 69.938 68.868 -0.132 0.000 0.946 221 T HN 0.812 nan 8.240 nan 0.000 0.542 222 S N 2.131 117.688 115.700 -0.238 0.000 3.148 222 S HA 0.454 4.924 4.470 -0.001 0.000 0.246 222 S C -0.224 174.455 174.600 0.131 0.000 1.041 222 S CA -0.401 57.811 58.200 0.020 0.000 0.813 222 S CB 0.221 63.417 63.200 -0.007 0.000 0.813 222 S HN 0.670 nan 8.310 nan 0.000 0.546 223 F N 1.010 120.839 119.950 -0.200 0.000 2.711 223 F HA 0.826 5.353 4.527 -0.001 0.000 0.313 223 F C -0.683 175.025 175.800 -0.153 0.000 1.141 223 F CA -1.120 56.777 58.000 -0.171 0.000 0.941 223 F CB 1.260 40.143 39.000 -0.195 0.000 1.349 223 F HN 0.084 nan 8.300 nan 0.000 0.464 224 V N -1.865 118.192 119.914 0.238 0.000 3.105 224 V HA 0.756 4.875 4.120 -0.001 0.000 0.311 224 V C -0.168 176.257 176.094 0.552 0.000 1.282 224 V CA -0.764 61.724 62.300 0.314 0.000 1.065 224 V CB 0.833 32.764 31.823 0.179 0.000 1.136 224 V HN 1.126 nan 8.190 nan 0.000 0.469 225 S N -0.688 115.336 115.700 0.540 0.000 2.576 225 S HA 0.270 4.739 4.470 -0.001 0.000 0.276 225 S C 1.022 175.753 174.600 0.219 0.000 1.339 225 S CA 0.159 58.610 58.200 0.418 0.000 1.039 225 S CB 0.621 63.883 63.200 0.103 0.000 0.902 225 S HN 0.883 nan 8.310 nan 0.000 0.516 226 R N 2.521 123.122 120.500 0.168 0.000 2.148 226 R HA 0.030 4.370 4.340 -0.001 0.000 0.227 226 R C 1.559 177.890 176.300 0.052 0.000 1.103 226 R CA 1.284 57.437 56.100 0.089 0.000 0.983 226 R CB -0.334 30.007 30.300 0.068 0.000 0.874 226 R HN 0.782 nan 8.270 nan 0.000 0.451 227 L N -0.986 120.259 121.223 0.036 0.000 2.313 227 L HA 0.219 4.559 4.340 -0.001 0.000 0.214 227 L C 0.980 177.861 176.870 0.017 0.000 1.119 227 L CA 0.447 55.293 54.840 0.009 0.000 0.809 227 L CB 0.101 42.145 42.059 -0.024 0.000 0.933 227 L HN 0.313 nan 8.230 nan 0.000 0.449 228 G N -2.922 105.900 108.800 0.037 0.000 2.358 228 G HA2 0.099 4.059 3.960 -0.001 0.000 0.301 228 G HA3 0.099 4.059 3.960 -0.001 0.000 0.301 228 G C -0.272 174.664 174.900 0.060 0.000 1.539 228 G CA -0.459 44.664 45.100 0.039 0.000 0.893 228 G HN -0.196 nan 8.290 nan 0.000 0.636 229 c N 0.227 118.862 118.600 0.059 0.000 2.473 229 c HA 0.056 4.626 4.570 -0.001 0.000 0.279 229 c C 1.459 175.585 174.090 0.060 0.000 1.250 229 c CA 1.090 57.460 56.329 0.068 0.000 1.713 229 c CB -0.808 41.738 42.510 0.060 0.000 2.066 229 c HN 0.770 nan 8.230 nan 0.000 0.474 230 N N 1.113 119.837 118.700 0.041 0.000 2.767 230 N HA 0.317 5.056 4.740 -0.001 0.000 0.238 230 N C -1.284 174.231 175.510 0.008 0.000 1.083 230 N CA 0.255 53.323 53.050 0.029 0.000 0.964 230 N CB 0.675 39.178 38.487 0.027 0.000 1.252 230 N HN 0.226 nan 8.380 nan 0.000 0.512 231 V N 1.621 121.533 119.914 -0.004 0.000 2.483 231 V HA 0.249 4.368 4.120 -0.001 0.000 0.297 231 V C 0.222 176.270 176.094 -0.076 0.000 1.027 231 V CA -0.701 61.571 62.300 -0.047 0.000 0.855 231 V CB 1.789 33.573 31.823 -0.065 0.000 0.995 231 V HN 0.544 nan 8.190 nan 0.000 0.424 232 T N 5.275 119.776 114.554 -0.088 0.000 2.908 232 T HA 0.177 4.526 4.350 -0.001 0.000 0.301 232 T C 0.966 175.535 174.700 -0.218 0.000 1.019 232 T CA 0.245 62.274 62.100 -0.118 0.000 1.152 232 T CB -0.031 68.775 68.868 -0.104 0.000 0.966 232 T HN 0.746 nan 8.240 nan 0.000 0.540 233 R N 0.469 120.804 120.500 -0.275 0.000 3.989 233 R HA -0.125 4.215 4.340 -0.001 0.000 0.377 233 R C -0.259 175.775 176.300 -0.444 0.000 1.158 233 R CA 1.047 56.815 56.100 -0.553 0.000 1.035 233 R CB -0.965 28.868 30.300 -0.778 0.000 1.557 233 R HN 0.413 nan 8.270 nan 0.000 0.551 234 K N 0.382 120.616 120.400 -0.277 0.000 2.602 234 K HA 0.297 4.616 4.320 -0.001 0.000 0.201 234 K C -2.548 174.156 176.600 0.174 0.000 1.070 234 K CA -1.850 54.226 56.287 -0.351 0.000 1.026 234 K CB 1.460 33.663 32.500 -0.495 0.000 1.534 234 K HN -0.030 nan 8.250 nan 0.000 0.560 235 P HA -0.081 nan 4.420 nan 0.000 0.269 235 P C -0.069 177.445 177.300 0.355 0.000 1.205 235 P CA 0.389 63.703 63.100 0.356 0.000 0.780 235 P CB 0.397 32.309 31.700 0.354 0.000 0.858 236 T N 0.968 115.613 114.554 0.152 0.000 2.919 236 T HA 0.247 4.596 4.350 -0.001 0.000 0.302 236 T C 0.112 174.619 174.700 -0.321 0.000 1.031 236 T CA -0.107 61.931 62.100 -0.104 0.000 1.127 236 T CB 0.164 68.946 68.868 -0.143 0.000 0.952 236 T HN 0.039 nan 8.240 nan 0.000 0.540 237 V N 3.808 123.261 119.914 -0.769 0.000 2.513 237 V HA 0.620 4.740 4.120 -0.001 0.000 0.299 237 V C -0.831 174.726 176.094 -0.895 0.000 1.035 237 V CA -0.739 61.031 62.300 -0.883 0.000 0.889 237 V CB 1.176 31.901 31.823 -1.830 0.000 0.988 237 V HN 0.722 nan 8.190 nan 0.000 0.440 238 F N 0.489 120.250 119.950 -0.316 0.000 2.563 238 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 238 F C 0.666 176.391 175.800 -0.125 0.000 1.076 238 F CA -0.843 57.048 58.000 -0.180 0.000 0.921 238 F CB 1.735 40.669 39.000 -0.111 0.000 1.209 238 F HN 0.285 nan 8.300 nan 0.000 0.462 239 T N 2.101 116.713 114.554 0.097 0.000 2.834 239 T HA 0.113 4.463 4.350 -0.001 0.000 0.298 239 T C 0.339 175.126 174.700 0.145 0.000 0.966 239 T CA -0.311 61.836 62.100 0.078 0.000 1.141 239 T CB 0.090 68.936 68.868 -0.036 0.000 0.905 239 T HN 0.419 nan 8.240 nan 0.000 0.535 240 R N 3.750 124.345 120.500 0.159 0.000 2.345 240 R HA 0.131 4.470 4.340 -0.001 0.000 0.331 240 R C 1.065 177.483 176.300 0.197 0.000 1.067 240 R CA -0.260 55.915 56.100 0.125 0.000 0.962 240 R CB -0.036 30.294 30.300 0.051 0.000 0.987 240 R HN 0.521 nan 8.270 nan 0.000 0.451 241 V N 2.902 122.905 119.914 0.148 0.000 2.469 241 V HA -0.275 3.845 4.120 -0.001 0.000 0.251 241 V C 2.143 178.312 176.094 0.125 0.000 1.064 241 V CA 2.309 64.703 62.300 0.156 0.000 1.066 241 V CB -0.338 31.505 31.823 0.034 0.000 0.667 241 V HN 0.891 nan 8.190 nan 0.000 0.461 242 S N 0.498 116.220 115.700 0.037 0.000 2.522 242 S HA 0.084 4.554 4.470 -0.001 0.000 0.227 242 S C 1.815 176.386 174.600 -0.050 0.000 0.986 242 S CA 0.826 59.022 58.200 -0.007 0.000 0.929 242 S CB -0.139 63.054 63.200 -0.012 0.000 0.769 242 S HN 0.548 nan 8.310 nan 0.000 0.529 243 A N -0.017 122.734 122.820 -0.116 0.000 2.169 243 A HA 0.321 4.641 4.320 -0.001 0.000 0.212 243 A C 1.004 178.246 177.584 -0.570 0.000 1.153 243 A CA 0.281 52.091 52.037 -0.379 0.000 0.756 243 A CB -0.466 18.187 19.000 -0.579 0.000 0.813 243 A HN 0.637 nan 8.150 nan 0.000 0.471 244 Y N -1.178 119.158 120.300 0.061 0.000 2.612 244 Y HA 0.250 4.799 4.550 -0.001 0.000 0.250 244 Y C 1.450 177.457 175.900 0.179 0.000 1.175 244 Y CA -0.977 57.218 58.100 0.158 0.000 1.205 244 Y CB 0.273 38.846 38.460 0.188 0.000 1.201 244 Y HN 0.122 nan 8.280 nan 0.000 0.532 245 I N -0.514 120.159 120.570 0.172 0.000 2.163 245 I HA -0.266 3.904 4.170 -0.001 0.000 0.243 245 I C 2.110 178.274 176.117 0.078 0.000 1.085 245 I CA 1.359 62.717 61.300 0.097 0.000 1.347 245 I CB -1.272 36.746 38.000 0.031 0.000 1.044 245 I HN 0.098 nan 8.210 nan 0.000 0.408 246 S N -0.431 115.320 115.700 0.084 0.000 2.402 246 S HA -0.217 4.253 4.470 -0.001 0.000 0.229 246 S C 1.689 176.336 174.600 0.078 0.000 1.021 246 S CA 1.046 59.280 58.200 0.056 0.000 0.974 246 S CB -0.449 62.782 63.200 0.051 0.000 0.800 246 S HN 0.622 nan 8.310 nan 0.000 0.484 247 W N 2.251 123.569 121.300 0.030 0.000 2.381 247 W HA 0.008 4.667 4.660 -0.000 0.000 0.301 247 W C 1.578 178.072 176.519 -0.043 0.000 1.205 247 W CA 0.773 58.130 57.345 0.020 0.000 1.285 247 W CB -0.480 29.075 29.460 0.159 0.000 1.133 247 W HN 0.175 nan 8.180 nan 0.000 0.521 248 I N 1.227 121.746 120.570 -0.086 0.000 2.127 248 I HA -0.403 3.766 4.170 -0.001 0.000 0.241 248 I C 2.262 178.121 176.117 -0.430 0.000 1.075 248 I CA 1.749 62.844 61.300 -0.341 0.000 1.334 248 I CB -0.861 37.090 38.000 -0.082 0.000 1.040 248 I HN 0.020 nan 8.210 nan 0.000 0.405 249 N N 0.891 119.439 118.700 -0.254 0.000 2.166 249 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 249 N C 1.572 176.918 175.510 -0.274 0.000 1.019 249 N CA 1.173 54.081 53.050 -0.237 0.000 0.856 249 N CB -0.573 37.835 38.487 -0.131 0.000 0.993 249 N HN 0.371 nan 8.380 nan 0.000 0.426 250 N N 0.461 118.992 118.700 -0.281 0.000 2.244 250 N HA -0.048 4.692 4.740 -0.001 0.000 0.183 250 N C 1.792 177.097 175.510 -0.341 0.000 1.016 250 N CA 0.392 53.290 53.050 -0.254 0.000 0.866 250 N CB -0.143 38.226 38.487 -0.198 0.000 0.980 250 N HN 0.051 nan 8.380 nan 0.000 0.430 251 V N 1.425 121.002 119.914 -0.562 0.000 2.323 251 V HA -0.094 4.026 4.120 -0.001 0.000 0.244 251 V C 2.171 177.945 176.094 -0.533 0.000 1.041 251 V CA 1.048 62.982 62.300 -0.610 0.000 1.025 251 V CB -0.274 30.965 31.823 -0.973 0.000 0.656 251 V HN 0.186 nan 8.190 nan 0.000 0.451 252 I N 0.487 120.647 120.570 -0.682 0.000 2.493 252 I HA -0.173 3.996 4.170 -0.001 0.000 0.254 252 I C 2.570 178.581 176.117 -0.177 0.000 1.160 252 I CA 1.214 62.145 61.300 -0.616 0.000 1.445 252 I CB -0.522 37.040 38.000 -0.731 0.000 1.086 252 I HN 0.271 nan 8.210 nan 0.000 0.433 253 A N 0.954 123.668 122.820 -0.178 0.000 1.872 253 A HA -0.182 4.137 4.320 -0.001 0.000 0.214 253 A C 2.540 180.101 177.584 -0.038 0.000 1.187 253 A CA 2.029 54.015 52.037 -0.085 0.000 0.614 253 A CB -0.796 18.147 19.000 -0.096 0.000 0.826 253 A HN 0.482 nan 8.150 nan 0.000 0.442 254 S N 0.313 115.978 115.700 -0.058 0.000 2.357 254 S HA -0.047 4.423 4.470 -0.001 0.000 0.221 254 S C 1.081 175.704 174.600 0.039 0.000 1.031 254 S CA 0.541 58.730 58.200 -0.019 0.000 0.982 254 S CB -0.636 62.538 63.200 -0.043 0.000 0.853 254 S HN 0.578 nan 8.310 nan 0.000 0.458 255 N N 0.000 118.757 118.700 0.094 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 255 N CA 0.000 53.185 53.050 0.224 0.000 0.885 255 N CB 0.000 38.744 38.487 0.428 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667