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 2fof_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 0.000 176.120 176.094 0.044 0.000 1.182 16 V CA 0.000 62.324 62.300 0.039 0.000 1.235 16 V CB 0.000 31.832 31.823 0.015 0.000 1.184 17 V N 3.144 123.087 119.914 0.048 0.000 2.481 17 V HA 0.731 4.851 4.120 -0.000 0.000 0.286 17 V C 1.274 177.397 176.094 0.048 0.000 1.042 17 V CA 0.836 63.164 62.300 0.047 0.000 0.928 17 V CB 1.230 33.080 31.823 0.045 0.000 0.986 17 V HN 1.653 nan 8.190 nan 0.000 0.462 18 G N 3.489 112.317 108.800 0.047 0.000 2.221 18 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.265 18 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.265 18 G C 0.421 175.359 174.900 0.062 0.000 1.041 18 G CA 0.175 45.306 45.100 0.051 0.000 0.807 18 G HN 1.316 nan 8.290 nan 0.000 0.502 19 G N -1.926 106.909 108.800 0.058 0.000 2.642 19 G HA2 0.832 4.792 3.960 -0.000 0.000 0.291 19 G HA3 0.832 4.792 3.960 -0.000 0.000 0.291 19 G C -0.239 174.699 174.900 0.063 0.000 1.345 19 G CA 0.382 45.522 45.100 0.067 0.000 1.043 19 G HN 0.969 nan 8.290 nan 0.000 0.528 20 T N -1.365 113.230 114.554 0.069 0.000 2.883 20 T HA 0.399 4.749 4.350 -0.000 0.000 0.301 20 T C -0.814 173.919 174.700 0.056 0.000 1.158 20 T CA -0.523 61.615 62.100 0.063 0.000 1.007 20 T CB 1.691 70.603 68.868 0.074 0.000 1.186 20 T HN 0.575 nan 8.240 nan 0.000 0.499 21 E N 1.861 122.093 120.200 0.054 0.000 2.415 21 E HA 0.457 4.806 4.350 -0.000 0.000 0.263 21 E C -0.082 176.574 176.600 0.094 0.000 0.995 21 E CA -0.452 55.987 56.400 0.065 0.000 0.915 21 E CB 0.573 30.323 29.700 0.082 0.000 0.951 21 E HN 0.708 nan 8.360 nan 0.000 0.449 22 A N 4.120 127.015 122.820 0.124 0.000 2.340 22 A HA 0.126 4.446 4.320 -0.000 0.000 0.268 22 A C -0.054 177.606 177.584 0.127 0.000 1.100 22 A CA -0.534 51.593 52.037 0.151 0.000 0.803 22 A CB 0.893 20.038 19.000 0.242 0.000 1.043 22 A HN 0.738 nan 8.150 nan 0.000 0.488 23 Q N 1.037 120.837 119.800 0.001 0.000 2.349 23 Q HA 0.062 4.402 4.340 -0.000 0.000 0.287 23 Q C 0.536 176.457 176.000 -0.132 0.000 1.044 23 Q CA 0.456 56.214 55.803 -0.075 0.000 0.918 23 Q CB 0.272 28.929 28.738 -0.136 0.000 1.242 23 Q HN 0.627 nan 8.270 nan 0.000 0.405 24 R N 4.158 124.494 120.500 -0.272 0.000 2.501 24 R HA -0.193 4.146 4.340 -0.000 0.000 0.319 24 R C -0.551 175.649 176.300 -0.166 0.000 0.913 24 R CA 0.781 56.590 56.100 -0.485 0.000 1.104 24 R CB -0.424 29.632 30.300 -0.407 0.000 0.901 24 R HN 0.867 nan 8.270 nan 0.000 0.407 25 N N 2.352 121.018 118.700 -0.057 0.000 2.725 25 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 25 N C 0.037 175.534 175.510 -0.022 0.000 1.031 25 N CA 1.396 54.503 53.050 0.095 0.000 0.720 25 N CB -1.091 37.595 38.487 0.332 0.000 0.930 25 N HN 0.756 nan 8.380 nan 0.000 0.543 26 S N -2.867 112.742 115.700 -0.153 0.000 2.548 26 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 26 S C 0.215 174.387 174.600 -0.713 0.000 0.976 26 S CA -0.313 57.620 58.200 -0.444 0.000 0.908 26 S CB -0.055 62.797 63.200 -0.580 0.000 0.781 26 S HN 0.446 nan 8.310 nan 0.000 0.519 27 W N 2.571 123.791 121.300 -0.133 0.000 2.104 27 W HA 0.428 5.088 4.660 -0.000 0.000 0.291 27 W C -2.194 174.307 176.519 -0.030 0.000 0.936 27 W CA -1.940 55.300 57.345 -0.174 0.000 1.856 27 W CB 1.100 30.409 29.460 -0.253 0.000 2.036 27 W HN 0.053 nan 8.180 nan 0.000 0.393 28 P HA -0.197 nan 4.420 nan 0.000 0.226 28 P C 1.297 178.694 177.300 0.163 0.000 1.146 28 P CA 1.657 64.837 63.100 0.134 0.000 0.773 28 P CB 0.224 31.960 31.700 0.059 0.000 0.772 29 S N -2.323 113.499 115.700 0.204 0.000 2.535 29 S HA 0.047 4.517 4.470 -0.000 0.000 0.214 29 S C 1.026 175.751 174.600 0.207 0.000 0.980 29 S CA -0.405 57.912 58.200 0.194 0.000 0.907 29 S CB -0.577 62.747 63.200 0.207 0.000 0.790 29 S HN 0.057 nan 8.310 nan 0.000 0.510 30 Q N 2.007 121.954 119.800 0.245 0.000 2.313 30 Q HA 0.503 4.843 4.340 -0.000 0.000 0.266 30 Q C -0.442 175.724 176.000 0.278 0.000 0.989 30 Q CA -0.266 55.678 55.803 0.235 0.000 0.890 30 Q CB 0.362 29.213 28.738 0.188 0.000 1.200 30 Q HN 0.621 nan 8.270 nan 0.000 0.396 31 I N -0.162 120.576 120.570 0.280 0.000 2.892 31 I HA 0.684 4.853 4.170 -0.000 0.000 0.306 31 I C -0.773 175.558 176.117 0.358 0.000 1.078 31 I CA -0.804 60.655 61.300 0.264 0.000 1.032 31 I CB 2.438 40.519 38.000 0.135 0.000 1.229 31 I HN 0.449 nan 8.210 nan 0.000 0.435 32 S N 3.764 119.581 115.700 0.196 0.000 2.433 32 S HA 0.681 5.151 4.470 -0.000 0.000 0.310 32 S C -0.921 173.724 174.600 0.075 0.000 1.097 32 S CA -0.558 57.731 58.200 0.149 0.000 1.103 32 S CB 0.698 63.761 63.200 -0.228 0.000 0.992 32 S HN 0.736 nan 8.310 nan 0.000 0.469 33 L N 6.049 127.304 121.223 0.055 0.000 2.257 33 L HA 0.533 4.873 4.340 -0.000 0.000 0.290 33 L C -0.484 176.439 176.870 0.088 0.000 1.044 33 L CA 0.397 55.260 54.840 0.038 0.000 0.810 33 L CB 0.927 42.970 42.059 -0.027 0.000 1.193 33 L HN 0.757 nan 8.230 nan 0.000 0.425 34 Q N 4.430 124.359 119.800 0.214 0.000 2.387 34 Q HA 0.517 4.857 4.340 -0.000 0.000 0.273 34 Q C -1.583 174.750 176.000 0.555 0.000 1.089 34 Q CA -0.795 55.195 55.803 0.311 0.000 0.824 34 Q CB 2.387 31.249 28.738 0.207 0.000 1.367 34 Q HN 0.637 nan 8.270 nan 0.000 0.443 35 Y N -1.934 118.571 120.300 0.342 0.000 2.562 35 Y HA 0.655 5.205 4.550 -0.000 0.000 0.343 35 Y C -0.811 175.095 175.900 0.011 0.000 1.025 35 Y CA -1.552 56.621 58.100 0.121 0.000 1.082 35 Y CB 1.205 39.557 38.460 -0.180 0.000 1.264 35 Y HN 0.538 nan 8.280 nan 0.000 0.478 36 R N 1.753 122.021 120.500 -0.387 0.000 2.254 36 R HA 0.536 4.876 4.340 -0.000 0.000 0.318 36 R C -1.042 174.969 176.300 -0.482 0.000 1.031 36 R CA -0.250 55.303 56.100 -0.912 0.000 0.905 36 R CB 0.618 30.183 30.300 -1.227 0.000 1.050 36 R HN 0.931 nan 8.270 nan 0.000 0.456 37 S N 3.243 118.642 115.700 -0.501 0.000 2.667 37 S HA 0.515 4.985 4.470 -0.000 0.000 0.304 37 S C 0.667 175.118 174.600 -0.248 0.000 1.135 37 S CA -0.149 57.900 58.200 -0.252 0.000 1.125 37 S CB 1.434 64.512 63.200 -0.203 0.000 0.996 37 S HN 1.055 nan 8.310 nan 0.000 0.474 38 G N 3.682 112.359 108.800 -0.204 0.000 2.601 38 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.306 38 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.306 38 G C 0.876 175.637 174.900 -0.232 0.000 1.172 38 G CA 0.724 45.720 45.100 -0.173 0.000 0.966 38 G HN 1.980 nan 8.290 nan 0.000 0.542 39 S N -0.604 114.974 115.700 -0.203 0.000 2.593 39 S HA 0.669 5.139 4.470 -0.000 0.000 0.236 39 S C 0.452 174.912 174.600 -0.234 0.000 0.991 39 S CA 1.106 59.185 58.200 -0.201 0.000 0.963 39 S CB 0.774 63.907 63.200 -0.112 0.000 0.865 39 S HN 1.501 nan 8.310 nan 0.000 0.488 40 S N 0.083 115.602 115.700 -0.301 0.000 2.638 40 S HA 0.769 5.238 4.470 -0.000 0.000 0.302 40 S C -1.885 172.451 174.600 -0.440 0.000 1.096 40 S CA -0.802 57.250 58.200 -0.247 0.000 0.953 40 S CB 0.815 63.938 63.200 -0.128 0.000 1.107 40 S HN 0.504 nan 8.310 nan 0.000 0.503 41 W N 1.248 122.451 121.300 -0.161 0.000 2.627 41 W HA 0.755 5.414 4.660 -0.000 0.000 0.339 41 W C -0.157 176.209 176.519 -0.256 0.000 1.058 41 W CA -0.536 56.679 57.345 -0.216 0.000 1.223 41 W CB 1.751 31.138 29.460 -0.122 0.000 1.389 41 W HN 0.799 nan 8.180 nan 0.000 0.541 42 A N 1.537 124.242 122.820 -0.192 0.000 2.422 42 A HA 0.460 4.780 4.320 -0.000 0.000 0.302 42 A C -1.613 175.966 177.584 -0.009 0.000 1.041 42 A CA -0.846 51.082 52.037 -0.183 0.000 0.708 42 A CB 0.700 19.479 19.000 -0.368 0.000 1.257 42 A HN 0.759 nan 8.150 nan 0.000 0.414 43 H N 0.916 120.006 119.070 0.033 0.000 2.848 43 H HA 0.425 4.981 4.556 -0.000 0.000 0.341 43 H C 0.889 176.355 175.328 0.230 0.000 1.060 43 H CA 1.774 57.877 56.048 0.092 0.000 1.444 43 H CB 1.209 30.965 29.762 -0.009 0.000 1.446 43 H HN 0.589 nan 8.280 nan 0.000 0.583 44 T N 2.737 117.113 114.554 -0.296 0.000 3.010 44 T HA 0.253 4.603 4.350 -0.000 0.000 0.253 44 T C -0.445 174.123 174.700 -0.220 0.000 0.939 44 T CA 0.512 62.583 62.100 -0.049 0.000 0.910 44 T CB 0.132 69.132 68.868 0.219 0.000 1.226 44 T HN 0.618 nan 8.240 nan 0.000 0.508 45 c N -0.097 118.232 118.600 -0.451 0.000 3.321 45 c HA 0.806 5.376 4.570 -0.000 0.000 0.329 45 c C 0.700 174.773 174.090 -0.028 0.000 1.394 45 c CA -0.925 55.300 56.329 -0.173 0.000 1.291 45 c CB 1.211 43.648 42.510 -0.122 0.000 1.606 45 c HN 0.556 nan 8.230 nan 0.000 0.463 46 G N -0.459 108.419 108.800 0.129 0.000 2.613 46 G HA2 0.821 4.781 3.960 -0.000 0.000 0.303 46 G HA3 0.821 4.781 3.960 -0.000 0.000 0.303 46 G C -0.355 174.606 174.900 0.101 0.000 1.312 46 G CA 0.151 45.390 45.100 0.231 0.000 1.036 46 G HN 1.469 nan 8.290 nan 0.000 0.513 47 G N -2.265 106.606 108.800 0.118 0.000 2.506 47 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 47 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 47 G C -1.419 173.530 174.900 0.081 0.000 1.425 47 G CA -0.376 44.761 45.100 0.061 0.000 0.788 47 G HN 0.728 nan 8.290 nan 0.000 0.490 48 T N 0.634 115.226 114.554 0.063 0.000 2.879 48 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 48 T C -0.681 174.073 174.700 0.089 0.000 0.993 48 T CA -0.381 61.767 62.100 0.079 0.000 0.975 48 T CB 1.703 70.600 68.868 0.050 0.000 0.981 48 T HN 0.597 nan 8.240 nan 0.000 0.439 49 L N 5.682 126.968 121.223 0.104 0.000 2.385 49 L HA 0.398 4.738 4.340 -0.000 0.000 0.281 49 L C 0.955 177.887 176.870 0.102 0.000 1.106 49 L CA 0.182 55.083 54.840 0.102 0.000 0.856 49 L CB -0.227 41.891 42.059 0.097 0.000 1.186 49 L HN 0.778 nan 8.230 nan 0.000 0.453 50 I N 0.906 121.543 120.570 0.110 0.000 4.035 50 I HA 0.387 4.557 4.170 -0.000 0.000 0.321 50 I C 0.496 176.671 176.117 0.097 0.000 1.289 50 I CA -0.089 61.264 61.300 0.088 0.000 1.236 50 I CB -0.028 38.007 38.000 0.058 0.000 1.076 50 I HN 0.408 nan 8.210 nan 0.000 0.418 51 R N 0.998 121.589 120.500 0.151 0.000 2.764 51 R HA 0.354 4.694 4.340 -0.000 0.000 0.270 51 R C 0.145 176.529 176.300 0.141 0.000 1.014 51 R CA -0.571 55.629 56.100 0.166 0.000 0.904 51 R CB 1.233 31.709 30.300 0.295 0.000 1.236 51 R HN 0.067 nan 8.270 nan 0.000 0.466 52 Q N 0.495 120.358 119.800 0.105 0.000 2.297 52 Q HA -0.159 4.180 4.340 -0.000 0.000 0.208 52 Q C 0.491 176.509 176.000 0.030 0.000 0.981 52 Q CA 1.929 57.768 55.803 0.060 0.000 0.876 52 Q CB 0.045 28.810 28.738 0.044 0.000 0.921 52 Q HN 0.574 nan 8.270 nan 0.000 0.446 53 N N -2.581 116.138 118.700 0.031 0.000 2.299 53 N HA 0.150 4.889 4.740 -0.000 0.000 0.246 53 N C -1.194 174.135 175.510 -0.300 0.000 1.254 53 N CA -0.434 52.539 53.050 -0.128 0.000 0.879 53 N CB 0.505 38.877 38.487 -0.191 0.000 1.214 53 N HN -0.001 nan 8.380 nan 0.000 0.510 54 W N 0.980 122.271 121.300 -0.016 0.000 2.957 54 W HA 0.573 5.232 4.660 -0.000 0.000 0.336 54 W C -1.048 175.460 176.519 -0.018 0.000 1.087 54 W CA -0.717 56.612 57.345 -0.026 0.000 1.235 54 W CB 1.921 31.358 29.460 -0.039 0.000 1.399 54 W HN -0.288 nan 8.180 nan 0.000 0.480 55 V N 4.630 124.686 119.914 0.236 0.000 2.604 55 V HA 0.486 4.606 4.120 -0.000 0.000 0.305 55 V C -0.306 175.868 176.094 0.133 0.000 1.043 55 V CA -1.144 61.238 62.300 0.137 0.000 0.888 55 V CB 1.901 33.759 31.823 0.059 0.000 0.995 55 V HN 0.599 nan 8.190 nan 0.000 0.429 56 M N 4.201 123.853 119.600 0.086 0.000 2.205 56 M HA 0.674 5.154 4.480 -0.000 0.000 0.344 56 M C -0.483 175.822 176.300 0.008 0.000 1.085 56 M CA 0.355 55.689 55.300 0.055 0.000 1.001 56 M CB 1.585 34.213 32.600 0.045 0.000 1.626 56 M HN 0.841 nan 8.290 nan 0.000 0.442 57 T N 2.618 117.152 114.554 -0.033 0.000 2.626 57 T HA 0.797 5.147 4.350 -0.000 0.000 0.299 57 T C -1.570 173.028 174.700 -0.171 0.000 1.181 57 T CA -0.368 61.675 62.100 -0.095 0.000 1.053 57 T CB 1.332 70.126 68.868 -0.124 0.000 1.566 57 T HN 0.826 nan 8.240 nan 0.000 0.486 58 A N 0.498 123.159 122.820 -0.264 0.000 2.327 58 A HA 0.729 5.049 4.320 -0.000 0.000 0.283 58 A C 1.478 178.754 177.584 -0.512 0.000 1.127 58 A CA 0.268 52.068 52.037 -0.395 0.000 0.810 58 A CB 0.311 19.009 19.000 -0.504 0.000 1.066 58 A HN 1.197 nan 8.150 nan 0.000 0.492 59 A N 1.215 123.642 122.820 -0.654 0.000 1.933 59 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 59 A C 1.779 178.919 177.584 -0.740 0.000 1.175 59 A CA 1.793 53.329 52.037 -0.835 0.000 0.628 59 A CB -1.017 17.100 19.000 -1.472 0.000 0.814 59 A HN 1.097 nan 8.150 nan 0.000 0.444 60 H N -1.996 116.658 119.070 -0.694 0.000 2.561 60 H HA -0.029 4.527 4.556 -0.000 0.000 0.278 60 H C 1.664 176.955 175.328 -0.061 0.000 1.014 60 H CA 1.216 57.178 56.048 -0.143 0.000 1.211 60 H CB -0.612 29.201 29.762 0.086 0.000 1.365 60 H HN 0.423 nan 8.280 nan 0.000 0.594 61 c N 1.293 119.601 118.600 -0.487 0.000 2.485 61 c HA 0.032 4.602 4.570 -0.000 0.000 0.277 61 c C 2.201 176.175 174.090 -0.193 0.000 1.376 61 c CA 0.633 56.769 56.329 -0.321 0.000 1.759 61 c CB -0.354 41.919 42.510 -0.395 0.000 1.970 61 c HN 0.654 nan 8.230 nan 0.000 0.509 62 V N -3.016 116.764 119.914 -0.224 0.000 2.940 62 V HA 0.316 4.436 4.120 -0.000 0.000 0.366 62 V C 0.690 176.823 176.094 0.065 0.000 1.353 62 V CA 0.328 62.525 62.300 -0.172 0.000 1.232 62 V CB -0.560 31.043 31.823 -0.367 0.000 1.278 62 V HN 0.185 nan 8.190 nan 0.000 0.546 63 D N 1.668 122.146 120.400 0.130 0.000 2.123 63 D HA 0.012 4.652 4.640 -0.000 0.000 0.200 63 D C 1.232 177.643 176.300 0.186 0.000 0.976 63 D CA 0.889 55.016 54.000 0.211 0.000 0.831 63 D CB 0.234 41.204 40.800 0.283 0.000 0.974 63 D HN 0.521 nan 8.370 nan 0.000 0.469 64 R N 1.186 121.795 120.500 0.181 0.000 2.582 64 R HA 0.202 4.542 4.340 -0.000 0.000 0.271 64 R C 0.181 176.574 176.300 0.155 0.000 1.078 64 R CA -0.030 56.146 56.100 0.128 0.000 1.127 64 R CB 0.681 31.013 30.300 0.052 0.000 1.038 64 R HN 0.044 nan 8.270 nan 0.000 0.500 65 E N 3.531 123.777 120.200 0.077 0.000 1.924 65 E HA 0.161 4.510 4.350 -0.000 0.000 0.261 65 E C -0.537 176.038 176.600 -0.041 0.000 1.088 65 E CA -0.019 56.419 56.400 0.063 0.000 0.909 65 E CB 0.375 30.106 29.700 0.051 0.000 1.112 65 E HN 0.249 nan 8.360 nan 0.000 0.425 66 L N 0.626 121.751 121.223 -0.164 0.000 2.303 66 L HA 0.460 4.799 4.340 -0.000 0.000 0.256 66 L C 0.202 176.790 176.870 -0.470 0.000 1.034 66 L CA -1.091 53.526 54.840 -0.373 0.000 0.832 66 L CB 2.032 43.739 42.059 -0.587 0.000 1.403 66 L HN 0.116 nan 8.230 nan 0.000 0.419 67 T N 1.005 115.351 114.554 -0.347 0.000 2.749 67 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 67 T C -0.691 173.940 174.700 -0.115 0.000 0.936 67 T CA 0.023 62.036 62.100 -0.145 0.000 1.060 67 T CB -0.046 68.784 68.868 -0.063 0.000 0.904 67 T HN 0.084 nan 8.240 nan 0.000 0.500 68 F N 2.496 122.603 119.950 0.262 0.000 2.523 68 F HA 0.723 5.249 4.527 -0.000 0.000 0.329 68 F C 0.725 176.669 175.800 0.239 0.000 1.061 68 F CA -1.210 56.961 58.000 0.285 0.000 0.967 68 F CB 1.571 40.664 39.000 0.155 0.000 1.218 68 F HN 0.447 nan 8.300 nan 0.000 0.480 69 R N 0.006 120.722 120.500 0.360 0.000 2.707 69 R HA 0.848 5.188 4.340 -0.000 0.000 0.272 69 R C -2.566 173.748 176.300 0.024 0.000 1.011 69 R CA -0.860 55.264 56.100 0.040 0.000 0.893 69 R CB 1.685 31.743 30.300 -0.403 0.000 1.233 69 R HN 0.448 nan 8.270 nan 0.000 0.464 70 V N 2.311 122.207 119.914 -0.030 0.000 2.513 70 V HA 0.500 4.620 4.120 -0.000 0.000 0.299 70 V C -0.696 175.334 176.094 -0.106 0.000 1.035 70 V CA -0.711 61.566 62.300 -0.038 0.000 0.889 70 V CB 2.004 33.813 31.823 -0.024 0.000 0.988 70 V HN 0.589 nan 8.190 nan 0.000 0.440 71 V N 5.573 125.405 119.914 -0.136 0.000 2.407 71 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 71 V C -0.108 175.882 176.094 -0.174 0.000 1.018 71 V CA -0.599 61.528 62.300 -0.288 0.000 0.842 71 V CB 1.689 33.279 31.823 -0.388 0.000 0.996 71 V HN 0.732 nan 8.190 nan 0.000 0.426 72 V N 1.630 121.444 119.914 -0.168 0.000 2.966 72 V HA 0.990 5.110 4.120 -0.000 0.000 0.317 72 V C 1.083 177.147 176.094 -0.050 0.000 1.070 72 V CA 0.084 62.359 62.300 -0.042 0.000 1.008 72 V CB 1.168 32.986 31.823 -0.008 0.000 1.070 72 V HN 1.539 nan 8.190 nan 0.000 0.457 73 G N 0.783 109.618 108.800 0.058 0.000 2.203 73 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 73 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 73 G C -0.002 174.923 174.900 0.042 0.000 1.012 73 G CA 0.774 45.918 45.100 0.073 0.000 0.749 73 G HN 1.385 nan 8.290 nan 0.000 0.512 74 E N -1.147 119.118 120.200 0.108 0.000 2.319 74 E HA 0.665 5.015 4.350 -0.000 0.000 0.268 74 E C 0.792 177.643 176.600 0.418 0.000 1.050 74 E CA -0.494 55.984 56.400 0.131 0.000 0.878 74 E CB 0.825 30.497 29.700 -0.047 0.000 1.066 74 E HN 0.413 nan 8.360 nan 0.000 0.406 75 H N 1.960 121.180 119.070 0.249 0.000 1.933 75 H HA 0.313 4.868 4.556 -0.000 0.000 0.174 75 H C -0.702 174.845 175.328 0.365 0.000 0.918 75 H CA -0.043 56.205 56.048 0.333 0.000 0.958 75 H CB 0.383 30.230 29.762 0.141 0.000 1.056 75 H HN 0.390 nan 8.280 nan 0.000 0.350 76 N N 1.598 120.357 118.700 0.099 0.000 2.476 76 N HA 0.123 4.863 4.740 -0.000 0.000 0.257 76 N C 0.605 176.085 175.510 -0.051 0.000 0.970 76 N CA -0.078 52.976 53.050 0.006 0.000 0.938 76 N CB 1.143 39.658 38.487 0.046 0.000 1.144 76 N HN 0.412 nan 8.380 nan 0.000 0.500 77 L N 2.363 123.493 121.223 -0.155 0.000 2.265 77 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 77 L C 1.017 177.827 176.870 -0.101 0.000 1.117 77 L CA 0.850 55.547 54.840 -0.239 0.000 0.782 77 L CB -0.063 41.775 42.059 -0.369 0.000 0.914 77 L HN 0.481 nan 8.230 nan 0.000 0.441 78 N N -0.835 117.836 118.700 -0.049 0.000 2.203 78 N HA 0.126 4.866 4.740 -0.000 0.000 0.207 78 N C -0.115 175.395 175.510 0.000 0.000 1.130 78 N CA 0.186 53.225 53.050 -0.017 0.000 0.861 78 N CB 0.911 39.393 38.487 -0.008 0.000 1.005 78 N HN 0.444 nan 8.380 nan 0.000 0.507 79 Q N 0.163 119.966 119.800 0.006 0.000 2.456 79 Q HA 0.276 4.615 4.340 -0.000 0.000 0.283 79 Q C -1.143 174.873 176.000 0.026 0.000 1.084 79 Q CA -0.856 54.959 55.803 0.019 0.000 0.801 79 Q CB 1.919 30.674 28.738 0.027 0.000 1.434 79 Q HN -0.069 nan 8.270 nan 0.000 0.419 80 N N 0.600 119.315 118.700 0.026 0.000 2.401 80 N HA 0.070 4.810 4.740 -0.000 0.000 0.255 80 N C -0.421 175.099 175.510 0.016 0.000 1.110 80 N CA 0.315 53.382 53.050 0.029 0.000 0.949 80 N CB 0.431 38.932 38.487 0.024 0.000 1.110 80 N HN 0.496 nan 8.380 nan 0.000 0.490 81 N N 2.495 121.199 118.700 0.008 0.000 2.412 81 N HA 0.144 4.884 4.740 -0.000 0.000 0.184 81 N C 0.810 176.275 175.510 -0.076 0.000 1.101 81 N CA 0.531 53.568 53.050 -0.022 0.000 0.881 81 N CB 0.344 38.823 38.487 -0.014 0.000 0.969 81 N HN 0.733 nan 8.380 nan 0.000 0.459 82 G N 0.288 109.057 108.800 -0.051 0.000 2.160 82 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 82 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 82 G C 0.753 175.586 174.900 -0.111 0.000 1.008 82 G CA 1.070 46.136 45.100 -0.057 0.000 0.724 82 G HN 0.483 nan 8.290 nan 0.000 0.514 83 T N -3.257 111.203 114.554 -0.157 0.000 3.130 83 T HA 0.435 4.784 4.350 -0.000 0.000 0.288 83 T C 0.414 175.046 174.700 -0.114 0.000 0.936 83 T CA 0.571 62.540 62.100 -0.220 0.000 0.897 83 T CB 0.836 69.337 68.868 -0.612 0.000 1.178 83 T HN 0.337 nan 8.240 nan 0.000 0.543 84 E N 1.859 121.996 120.200 -0.105 0.000 2.390 84 E HA 0.533 4.883 4.350 -0.000 0.000 0.261 84 E C -0.297 176.196 176.600 -0.179 0.000 1.076 84 E CA -0.023 56.258 56.400 -0.199 0.000 0.905 84 E CB 0.500 30.012 29.700 -0.313 0.000 0.984 84 E HN 0.415 nan 8.360 nan 0.000 0.427 85 Q N 1.245 120.853 119.800 -0.321 0.000 2.271 85 Q HA 0.335 4.675 4.340 -0.000 0.000 0.268 85 Q C -1.492 174.309 176.000 -0.332 0.000 1.021 85 Q CA -0.639 55.063 55.803 -0.168 0.000 0.802 85 Q CB 1.438 30.134 28.738 -0.070 0.000 1.282 85 Q HN 0.486 nan 8.270 nan 0.000 0.431 86 Y N 0.628 120.874 120.300 -0.090 0.000 2.341 86 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 86 Y C -0.198 175.628 175.900 -0.122 0.000 1.014 86 Y CA -0.924 57.092 58.100 -0.141 0.000 1.111 86 Y CB 1.759 40.094 38.460 -0.207 0.000 1.194 86 Y HN 0.346 nan 8.280 nan 0.000 0.462 87 V N 2.335 122.245 119.914 -0.006 0.000 2.888 87 V HA 0.850 4.970 4.120 -0.000 0.000 0.309 87 V C -0.063 176.009 176.094 -0.036 0.000 1.114 87 V CA -0.556 61.731 62.300 -0.022 0.000 0.940 87 V CB 1.966 33.771 31.823 -0.031 0.000 1.021 87 V HN 0.920 nan 8.190 nan 0.000 0.426 88 G N 3.447 112.234 108.800 -0.021 0.000 2.599 88 G HA2 0.513 4.473 3.960 -0.000 0.000 0.264 88 G HA3 0.513 4.473 3.960 -0.000 0.000 0.264 88 G C -0.777 174.127 174.900 0.006 0.000 1.200 88 G CA -0.378 44.727 45.100 0.009 0.000 0.896 88 G HN 0.931 nan 8.290 nan 0.000 0.536 89 V N 0.738 120.682 119.914 0.051 0.000 2.347 89 V HA 0.219 4.339 4.120 -0.000 0.000 0.280 89 V C 0.883 176.988 176.094 0.019 0.000 1.021 89 V CA -0.272 62.043 62.300 0.025 0.000 0.847 89 V CB 1.125 33.000 31.823 0.086 0.000 0.990 89 V HN 1.002 nan 8.190 nan 0.000 0.444 90 Q N 3.945 123.717 119.800 -0.046 0.000 2.396 90 Q HA 0.295 4.635 4.340 -0.000 0.000 0.209 90 Q C 0.526 176.504 176.000 -0.038 0.000 0.906 90 Q CA 0.385 56.165 55.803 -0.037 0.000 0.927 90 Q CB 0.832 29.531 28.738 -0.065 0.000 1.069 90 Q HN 0.588 nan 8.270 nan 0.000 0.523 91 K N 0.618 120.977 120.400 -0.069 0.000 2.543 91 K HA 0.500 4.820 4.320 -0.000 0.000 0.255 91 K C -1.852 174.742 176.600 -0.010 0.000 0.934 91 K CA -0.571 55.694 56.287 -0.037 0.000 0.810 91 K CB 1.838 34.296 32.500 -0.070 0.000 1.315 91 K HN 0.148 nan 8.250 nan 0.000 0.433 92 I N 4.009 124.606 120.570 0.046 0.000 2.410 92 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 92 I C -0.874 175.308 176.117 0.108 0.000 1.009 92 I CA -1.104 60.233 61.300 0.063 0.000 1.111 92 I CB 1.971 40.001 38.000 0.049 0.000 1.262 92 I HN 0.186 nan 8.210 nan 0.000 0.443 93 V N 7.384 127.391 119.914 0.155 0.000 2.293 93 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 93 V C 0.183 176.438 176.094 0.268 0.000 1.021 93 V CA -0.639 61.779 62.300 0.196 0.000 0.815 93 V CB 1.524 33.458 31.823 0.184 0.000 1.025 93 V HN 0.390 nan 8.190 nan 0.000 0.448 94 V N 3.867 123.914 119.914 0.222 0.000 2.644 94 V HA 0.280 4.400 4.120 -0.000 0.000 0.295 94 V C 0.591 176.830 176.094 0.242 0.000 1.053 94 V CA -0.699 61.716 62.300 0.192 0.000 0.987 94 V CB 1.377 33.281 31.823 0.135 0.000 1.006 94 V HN 0.810 nan 8.190 nan 0.000 0.472 95 H N 7.248 126.298 119.070 -0.033 0.000 2.964 95 H HA 0.049 4.605 4.556 -0.000 0.000 0.328 95 H C -1.444 173.835 175.328 -0.081 0.000 1.030 95 H CA -1.113 54.734 56.048 -0.335 0.000 1.445 95 H CB 1.678 31.056 29.762 -0.640 0.000 1.449 95 H HN 0.407 nan 8.280 nan 0.000 0.581 96 P HA -0.176 nan 4.420 nan 0.000 0.223 96 P C 0.448 177.782 177.300 0.057 0.000 1.144 96 P CA 1.231 64.238 63.100 -0.154 0.000 0.783 96 P CB 0.093 31.593 31.700 -0.334 0.000 0.771 97 Y N -2.411 117.915 120.300 0.044 0.000 2.457 97 Y HA 0.145 4.695 4.550 -0.000 0.000 0.263 97 Y C 1.340 177.203 175.900 -0.063 0.000 1.164 97 Y CA -1.800 56.174 58.100 -0.210 0.000 1.274 97 Y CB -0.990 36.929 38.460 -0.903 0.000 1.097 97 Y HN 0.071 nan 8.280 nan 0.000 0.523 98 W N 3.065 124.441 121.300 0.127 0.000 2.295 98 W HA 0.022 4.681 4.660 -0.000 0.000 0.335 98 W C -0.624 175.951 176.519 0.092 0.000 1.351 98 W CA 0.528 57.952 57.345 0.132 0.000 1.273 98 W CB 0.313 29.837 29.460 0.106 0.000 1.214 98 W HN 0.136 nan 8.180 nan 0.000 0.563 99 N N 3.949 122.130 118.700 -0.865 0.000 2.491 99 N HA 0.080 4.820 4.740 -0.000 0.000 0.274 99 N C 0.566 175.274 175.510 -1.338 0.000 1.023 99 N CA -0.326 52.219 53.050 -0.841 0.000 0.902 99 N CB 1.318 39.566 38.487 -0.398 0.000 1.267 99 N HN 0.302 nan 8.380 nan 0.000 0.503 100 T N 1.090 115.015 114.554 -1.049 0.000 2.849 100 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 100 T C 0.540 175.024 174.700 -0.360 0.000 1.066 100 T CA 1.052 62.793 62.100 -0.598 0.000 1.130 100 T CB -0.024 68.760 68.868 -0.139 0.000 0.864 100 T HN 0.567 nan 8.240 nan 0.000 0.481 101 D N 0.662 120.869 120.400 -0.322 0.000 2.340 101 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 101 D C 0.307 176.477 176.300 -0.218 0.000 1.039 101 D CA 0.445 54.320 54.000 -0.208 0.000 0.866 101 D CB 0.229 40.939 40.800 -0.151 0.000 0.913 101 D HN 0.272 nan 8.370 nan 0.000 0.523 102 D N 0.748 120.969 120.400 -0.300 0.000 2.552 102 D HA 0.014 4.653 4.640 -0.000 0.000 0.285 102 D C 0.963 177.111 176.300 -0.254 0.000 1.206 102 D CA -0.360 53.498 54.000 -0.236 0.000 0.826 102 D CB 0.726 41.419 40.800 -0.178 0.000 1.179 102 D HN -0.257 nan 8.370 nan 0.000 0.508 103 V N 1.996 121.765 119.914 -0.241 0.000 2.594 103 V HA -0.134 3.986 4.120 -0.000 0.000 0.253 103 V C 2.017 178.029 176.094 -0.137 0.000 1.069 103 V CA 2.375 64.620 62.300 -0.092 0.000 1.082 103 V CB -0.170 31.588 31.823 -0.107 0.000 0.680 103 V HN 0.499 nan 8.190 nan 0.000 0.469 104 A N -0.676 121.973 122.820 -0.284 0.000 2.209 104 A HA 0.256 4.576 4.320 -0.000 0.000 0.212 104 A C 2.170 179.715 177.584 -0.064 0.000 1.158 104 A CA 1.253 53.149 52.037 -0.236 0.000 0.742 104 A CB -0.502 18.348 19.000 -0.251 0.000 0.790 104 A HN 0.762 nan 8.150 nan 0.000 0.472 105 A N -1.320 121.477 122.820 -0.039 0.000 2.169 105 A HA 0.466 4.785 4.320 -0.000 0.000 0.212 105 A C 1.556 179.144 177.584 0.006 0.000 1.153 105 A CA 1.298 53.342 52.037 0.013 0.000 0.756 105 A CB -0.799 18.225 19.000 0.039 0.000 0.813 105 A HN 1.986 nan 8.150 nan 0.000 0.471 106 G N -1.931 106.897 108.800 0.047 0.000 2.568 106 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.222 106 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.222 106 G C 0.163 175.141 174.900 0.131 0.000 1.321 106 G CA -0.041 45.036 45.100 -0.037 0.000 0.893 106 G HN 1.119 nan 8.290 nan 0.000 0.569 107 Y N -1.502 118.872 120.300 0.123 0.000 4.409 107 Y HA -0.160 4.390 4.550 -0.000 0.000 0.228 107 Y C 0.921 176.784 175.900 -0.061 0.000 1.108 107 Y CA 1.067 59.134 58.100 -0.056 0.000 1.955 107 Y CB -1.834 36.657 38.460 0.052 0.000 1.615 107 Y HN 0.771 nan 8.280 nan 0.000 0.665 108 D N 1.672 122.070 120.400 -0.003 0.000 2.551 108 D HA 0.468 5.108 4.640 -0.000 0.000 0.223 108 D C -0.029 176.026 176.300 -0.407 0.000 1.144 108 D CA 0.407 54.222 54.000 -0.307 0.000 1.025 108 D CB -0.350 40.401 40.800 -0.083 0.000 1.085 108 D HN 0.467 nan 8.370 nan 0.000 0.506 109 I N 0.780 121.077 120.570 -0.455 0.000 2.842 109 I HA 0.632 4.801 4.170 -0.000 0.000 0.297 109 I C -1.979 174.024 176.117 -0.190 0.000 1.380 109 I CA -0.562 60.529 61.300 -0.348 0.000 1.018 109 I CB 1.736 39.458 38.000 -0.463 0.000 1.311 109 I HN 0.240 nan 8.210 nan 0.000 0.439 110 A N 7.074 129.864 122.820 -0.049 0.000 2.572 110 A HA 0.816 5.136 4.320 -0.000 0.000 0.295 110 A C -2.119 175.553 177.584 0.146 0.000 1.072 110 A CA -0.558 51.539 52.037 0.100 0.000 0.691 110 A CB 1.811 20.776 19.000 -0.058 0.000 1.291 110 A HN 0.608 nan 8.150 nan 0.000 0.404 111 L N 1.563 122.914 121.223 0.213 0.000 2.346 111 L HA 0.603 4.943 4.340 -0.000 0.000 0.276 111 L C -0.997 176.036 176.870 0.272 0.000 1.006 111 L CA -0.507 54.465 54.840 0.220 0.000 0.817 111 L CB 1.618 43.742 42.059 0.110 0.000 1.272 111 L HN 0.586 nan 8.230 nan 0.000 0.421 112 L N 3.494 124.857 121.223 0.233 0.000 2.333 112 L HA 0.564 4.904 4.340 -0.000 0.000 0.280 112 L C -0.159 176.622 176.870 -0.149 0.000 1.004 112 L CA -0.557 54.314 54.840 0.051 0.000 0.820 112 L CB 1.892 43.933 42.059 -0.030 0.000 1.247 112 L HN 0.593 nan 8.230 nan 0.000 0.416 113 R N 3.710 123.914 120.500 -0.493 0.000 2.221 113 R HA 0.540 4.880 4.340 -0.000 0.000 0.327 113 R C -0.762 175.246 176.300 -0.487 0.000 1.033 113 R CA -0.542 54.950 56.100 -1.014 0.000 0.887 113 R CB 0.750 30.341 30.300 -1.181 0.000 1.057 113 R HN 0.603 nan 8.270 nan 0.000 0.455 114 L N 3.718 124.690 121.223 -0.417 0.000 2.418 114 L HA 0.246 4.585 4.340 -0.000 0.000 0.265 114 L C 1.547 178.303 176.870 -0.190 0.000 1.143 114 L CA -0.332 54.376 54.840 -0.220 0.000 0.809 114 L CB 1.158 43.125 42.059 -0.154 0.000 1.124 114 L HN 0.815 nan 8.230 nan 0.000 0.456 115 A N 2.066 124.819 122.820 -0.111 0.000 2.019 115 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 115 A C 0.755 178.295 177.584 -0.074 0.000 1.164 115 A CA 1.250 53.239 52.037 -0.081 0.000 0.644 115 A CB -0.111 18.866 19.000 -0.040 0.000 0.805 115 A HN 0.840 nan 8.150 nan 0.000 0.449 116 Q N -1.860 117.896 119.800 -0.073 0.000 2.462 116 Q HA 0.503 4.842 4.340 -0.000 0.000 0.285 116 Q C -1.119 174.847 176.000 -0.058 0.000 1.035 116 Q CA -0.549 55.221 55.803 -0.055 0.000 0.799 116 Q CB 2.041 30.760 28.738 -0.031 0.000 1.452 116 Q HN 0.140 nan 8.270 nan 0.000 0.404 117 S N 0.952 116.629 115.700 -0.040 0.000 2.499 117 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 117 S C 0.056 174.649 174.600 -0.012 0.000 1.257 117 S CA -0.739 57.446 58.200 -0.026 0.000 1.050 117 S CB 0.428 63.621 63.200 -0.011 0.000 0.937 117 S HN 0.423 nan 8.310 nan 0.000 0.490 118 V N 2.257 122.168 119.914 -0.006 0.000 3.133 118 V HA 0.493 4.613 4.120 -0.000 0.000 0.305 118 V C 0.348 176.449 176.094 0.012 0.000 1.084 118 V CA -0.584 61.717 62.300 0.002 0.000 1.089 118 V CB 0.431 32.256 31.823 0.003 0.000 1.073 118 V HN 0.695 nan 8.190 nan 0.000 0.477 119 T N 4.628 119.191 114.554 0.017 0.000 2.771 119 T HA 0.541 4.891 4.350 -0.000 0.000 0.291 119 T C -0.066 174.650 174.700 0.028 0.000 0.954 119 T CA -0.224 61.888 62.100 0.021 0.000 1.045 119 T CB 0.502 69.384 68.868 0.023 0.000 0.917 119 T HN 0.576 nan 8.240 nan 0.000 0.484 120 L N 4.925 126.162 121.223 0.024 0.000 2.349 120 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 120 L C 0.550 177.427 176.870 0.011 0.000 1.115 120 L CA -0.450 54.404 54.840 0.022 0.000 0.820 120 L CB 0.291 42.361 42.059 0.019 0.000 1.135 120 L HN 0.809 nan 8.230 nan 0.000 0.445 121 N N -0.717 117.985 118.700 0.003 0.000 3.526 121 N HA 0.174 4.913 4.740 -0.000 0.000 0.328 121 N C 0.149 175.590 175.510 -0.115 0.000 1.601 121 N CA -0.516 52.511 53.050 -0.038 0.000 0.834 121 N CB 0.281 38.765 38.487 -0.004 0.000 1.983 121 N HN 0.187 nan 8.380 nan 0.000 0.579 122 S N -1.239 114.302 115.700 -0.265 0.000 2.402 122 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 122 S C 0.857 175.145 174.600 -0.519 0.000 1.030 122 S CA 1.473 59.384 58.200 -0.481 0.000 1.003 122 S CB -0.725 62.001 63.200 -0.790 0.000 0.813 122 S HN 0.557 nan 8.310 nan 0.000 0.477 123 Y N 0.043 120.337 120.300 -0.010 0.000 2.458 123 Y HA 0.396 4.946 4.550 -0.000 0.000 0.254 123 Y C 0.210 176.121 175.900 0.019 0.000 1.120 123 Y CA -0.379 57.721 58.100 -0.000 0.000 1.282 123 Y CB 0.630 39.091 38.460 0.002 0.000 1.109 123 Y HN -0.028 nan 8.280 nan 0.000 0.526 124 V N 1.976 121.960 119.914 0.116 0.000 2.447 124 V HA 0.385 4.505 4.120 -0.000 0.000 0.292 124 V C -0.674 175.453 176.094 0.056 0.000 1.021 124 V CA -0.769 61.587 62.300 0.094 0.000 0.850 124 V CB 1.319 33.191 31.823 0.083 0.000 1.005 124 V HN 0.020 nan 8.190 nan 0.000 0.426 125 Q N 3.193 123.033 119.800 0.066 0.000 2.495 125 Q HA 0.645 4.985 4.340 -0.000 0.000 0.287 125 Q C -0.964 175.082 176.000 0.077 0.000 1.078 125 Q CA -0.783 55.053 55.803 0.054 0.000 0.793 125 Q CB 3.248 32.009 28.738 0.038 0.000 1.459 125 Q HN 0.594 nan 8.270 nan 0.000 0.422 126 L N 0.485 121.749 121.223 0.069 0.000 2.395 126 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 126 L C 0.935 177.863 176.870 0.096 0.000 1.133 126 L CA -0.632 54.256 54.840 0.080 0.000 0.812 126 L CB 0.689 42.787 42.059 0.064 0.000 1.125 126 L HN 0.630 nan 8.230 nan 0.000 0.452 127 G N 1.648 110.513 108.800 0.108 0.000 2.415 127 G HA2 0.438 4.398 3.960 -0.000 0.000 0.269 127 G HA3 0.438 4.398 3.960 -0.000 0.000 0.269 127 G C -0.450 174.511 174.900 0.101 0.000 1.209 127 G CA -0.402 44.777 45.100 0.132 0.000 0.835 127 G HN 0.317 nan 8.290 nan 0.000 0.534 128 V N 3.007 122.992 119.914 0.119 0.000 2.461 128 V HA 0.260 4.380 4.120 -0.000 0.000 0.275 128 V C 0.493 176.619 176.094 0.054 0.000 1.047 128 V CA -0.295 62.056 62.300 0.085 0.000 0.955 128 V CB 0.899 32.784 31.823 0.104 0.000 0.988 128 V HN 0.472 nan 8.190 nan 0.000 0.471 129 L N 7.502 128.732 121.223 0.012 0.000 2.343 129 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 129 L C -1.831 174.994 176.870 -0.075 0.000 1.056 129 L CA -1.654 53.163 54.840 -0.039 0.000 0.804 129 L CB 1.726 43.767 42.059 -0.029 0.000 1.203 129 L HN 0.468 nan 8.230 nan 0.000 0.440 130 P HA 0.239 nan 4.420 nan 0.000 0.276 130 P C -0.965 176.281 177.300 -0.089 0.000 1.261 130 P CA -0.649 62.338 63.100 -0.190 0.000 0.800 130 P CB 0.785 32.181 31.700 -0.507 0.000 1.066 131 R N 0.035 120.510 120.500 -0.043 0.000 2.539 131 R HA 0.437 4.777 4.340 -0.000 0.000 0.275 131 R C 0.425 176.712 176.300 -0.021 0.000 1.077 131 R CA -0.474 55.614 56.100 -0.021 0.000 1.097 131 R CB 0.262 30.560 30.300 -0.004 0.000 1.018 131 R HN 0.570 nan 8.270 nan 0.000 0.483 132 A N 1.308 124.120 122.820 -0.014 0.000 2.587 132 A HA 0.279 4.599 4.320 -0.000 0.000 0.235 132 A C 1.361 178.937 177.584 -0.013 0.000 1.044 132 A CA 0.860 52.890 52.037 -0.012 0.000 0.754 132 A CB -0.512 18.484 19.000 -0.007 0.000 0.968 132 A HN 0.961 nan 8.150 nan 0.000 0.509 133 G N 1.845 110.632 108.800 -0.020 0.000 2.189 133 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 133 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 133 G C 0.486 175.384 174.900 -0.004 0.000 0.975 133 G CA 0.727 45.814 45.100 -0.021 0.000 0.644 133 G HN 1.329 nan 8.290 nan 0.000 0.537 134 T N 2.228 116.790 114.554 0.013 0.000 2.817 134 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 134 T C 0.509 175.252 174.700 0.072 0.000 0.958 134 T CA 0.315 62.445 62.100 0.050 0.000 1.157 134 T CB 1.000 69.920 68.868 0.087 0.000 0.898 134 T HN 0.233 nan 8.240 nan 0.000 0.536 135 I N 4.257 124.857 120.570 0.050 0.000 2.404 135 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 135 I C 0.211 176.342 176.117 0.023 0.000 0.992 135 I CA -0.908 60.414 61.300 0.036 0.000 1.149 135 I CB 1.504 39.510 38.000 0.010 0.000 1.315 135 I HN 0.489 nan 8.210 nan 0.000 0.446 136 L N 4.480 125.702 121.223 -0.002 0.000 2.375 136 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 136 L C 0.852 177.699 176.870 -0.038 0.000 1.107 136 L CA -0.497 54.310 54.840 -0.054 0.000 0.806 136 L CB 1.164 43.139 42.059 -0.139 0.000 1.146 136 L HN 0.699 nan 8.230 nan 0.000 0.447 137 A N 2.220 125.017 122.820 -0.039 0.000 2.366 137 A HA 0.137 4.457 4.320 -0.000 0.000 0.249 137 A C 0.076 177.638 177.584 -0.037 0.000 1.084 137 A CA -0.334 51.686 52.037 -0.028 0.000 0.794 137 A CB 0.022 19.009 19.000 -0.023 0.000 1.034 137 A HN 0.796 nan 8.150 nan 0.000 0.491 138 N N 0.434 119.117 118.700 -0.029 0.000 2.407 138 N HA -0.040 4.700 4.740 -0.000 0.000 0.250 138 N C 0.420 175.907 175.510 -0.039 0.000 1.236 138 N CA 1.442 54.470 53.050 -0.037 0.000 0.879 138 N CB -0.096 38.371 38.487 -0.034 0.000 1.088 138 N HN 0.780 nan 8.380 nan 0.000 0.450 139 N N 0.440 119.109 118.700 -0.052 0.000 2.754 139 N HA -0.216 4.523 4.740 -0.000 0.000 0.248 139 N C -1.411 174.067 175.510 -0.054 0.000 1.093 139 N CA 0.902 53.920 53.050 -0.053 0.000 0.699 139 N CB -1.158 37.316 38.487 -0.022 0.000 1.016 139 N HN 0.436 nan 8.380 nan 0.000 0.552 140 S N 1.007 116.660 115.700 -0.079 0.000 2.565 140 S HA 0.349 4.818 4.470 -0.000 0.000 0.274 140 S C -2.256 172.291 174.600 -0.089 0.000 1.309 140 S CA -0.779 57.377 58.200 -0.074 0.000 1.043 140 S CB 1.147 64.283 63.200 -0.107 0.000 0.939 140 S HN 0.215 nan 8.310 nan 0.000 0.504 141 P HA 0.265 nan 4.420 nan 0.000 0.270 141 P C -0.960 176.358 177.300 0.030 0.000 1.242 141 P CA -0.114 63.029 63.100 0.072 0.000 0.768 141 P CB -0.112 31.731 31.700 0.239 0.000 0.820 142 c N 3.931 122.434 118.600 -0.162 0.000 3.171 142 c HA 0.594 5.164 4.570 -0.000 0.000 0.308 142 c C -0.865 173.066 174.090 -0.266 0.000 1.334 142 c CA -0.448 55.827 56.329 -0.089 0.000 1.473 142 c CB 1.518 43.911 42.510 -0.195 0.000 1.866 142 c HN 0.504 nan 8.230 nan 0.000 0.465 143 Y N 0.790 121.089 120.300 -0.002 0.000 2.442 143 Y HA 0.677 5.227 4.550 -0.000 0.000 0.344 143 Y C -0.067 175.718 175.900 -0.191 0.000 0.976 143 Y CA -0.546 57.509 58.100 -0.076 0.000 1.040 143 Y CB 1.412 39.798 38.460 -0.124 0.000 1.228 143 Y HN 0.654 nan 8.280 nan 0.000 0.451 144 I N 3.456 124.020 120.570 -0.009 0.000 2.437 144 I HA 0.641 4.811 4.170 -0.000 0.000 0.298 144 I C -0.606 175.440 176.117 -0.119 0.000 0.984 144 I CA -0.223 61.049 61.300 -0.047 0.000 1.214 144 I CB 1.215 39.261 38.000 0.076 0.000 1.365 144 I HN 0.788 nan 8.210 nan 0.000 0.469 145 T N 2.603 117.047 114.554 -0.184 0.000 2.906 145 T HA 0.942 5.292 4.350 -0.000 0.000 0.295 145 T C -0.401 174.174 174.700 -0.209 0.000 1.061 145 T CA -0.562 61.371 62.100 -0.279 0.000 1.000 145 T CB 1.878 70.440 68.868 -0.510 0.000 1.103 145 T HN 1.095 nan 8.240 nan 0.000 0.486 146 G N -0.147 108.468 108.800 -0.307 0.000 2.328 146 G HA2 0.355 4.315 3.960 -0.000 0.000 0.299 146 G HA3 0.355 4.315 3.960 -0.000 0.000 0.299 146 G C -1.093 173.624 174.900 -0.306 0.000 1.435 146 G CA -0.853 44.096 45.100 -0.251 0.000 0.865 146 G HN 0.679 nan 8.290 nan 0.000 0.601 147 W N 1.118 122.386 121.300 -0.053 0.000 3.239 147 W HA 0.363 5.023 4.660 -0.001 0.000 0.368 147 W C 1.223 177.693 176.519 -0.081 0.000 1.154 147 W CA -0.085 57.163 57.345 -0.163 0.000 1.860 147 W CB 0.752 29.939 29.460 -0.454 0.000 1.094 147 W HN 0.841 nan 8.180 nan 0.000 0.643 148 G N 1.007 109.926 108.800 0.197 0.000 2.712 148 G HA2 0.193 4.153 3.960 -0.000 0.000 0.258 148 G HA3 0.193 4.153 3.960 -0.000 0.000 0.258 148 G C -0.324 174.655 174.900 0.132 0.000 1.241 148 G CA -0.563 44.652 45.100 0.192 0.000 0.923 148 G HN -0.144 nan 8.290 nan 0.000 0.548 149 L N 0.059 121.357 121.223 0.125 0.000 2.578 149 L HA 0.075 4.414 4.340 -0.000 0.000 0.279 149 L C 2.226 179.141 176.870 0.075 0.000 1.227 149 L CA 1.121 56.019 54.840 0.096 0.000 0.900 149 L CB 0.843 42.957 42.059 0.091 0.000 1.144 149 L HN 0.733 nan 8.230 nan 0.000 0.496 150 T N 0.591 115.184 114.554 0.064 0.000 3.129 150 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 150 T C 0.776 175.505 174.700 0.048 0.000 1.117 150 T CA -0.025 62.106 62.100 0.052 0.000 1.034 150 T CB 0.054 68.951 68.868 0.047 0.000 0.968 150 T HN 0.439 nan 8.240 nan 0.000 0.526 151 R N 0.186 120.717 120.500 0.050 0.000 2.663 151 R HA 0.355 4.695 4.340 -0.000 0.000 0.267 151 R C -1.156 175.173 176.300 0.047 0.000 1.038 151 R CA -0.581 55.546 56.100 0.044 0.000 0.886 151 R CB 1.444 31.768 30.300 0.039 0.000 1.249 151 R HN 0.098 nan 8.270 nan 0.000 0.463 152 T N 2.975 117.555 114.554 0.042 0.000 2.902 152 T HA 0.016 4.366 4.350 -0.000 0.000 0.301 152 T C 0.648 175.373 174.700 0.043 0.000 1.012 152 T CA 0.327 62.454 62.100 0.044 0.000 1.151 152 T CB -0.060 68.830 68.868 0.036 0.000 0.946 152 T HN 0.532 nan 8.240 nan 0.000 0.542 153 N N 0.904 119.633 118.700 0.048 0.000 2.714 153 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 153 N C 0.646 176.184 175.510 0.047 0.000 1.117 153 N CA 1.042 54.119 53.050 0.046 0.000 0.719 153 N CB -1.201 37.308 38.487 0.038 0.000 1.081 153 N HN 0.816 nan 8.380 nan 0.000 0.557 154 G N -0.136 108.695 108.800 0.052 0.000 3.022 154 G HA2 0.485 4.445 3.960 -0.000 0.000 0.157 154 G HA3 0.485 4.445 3.960 -0.000 0.000 0.157 154 G C 0.092 175.028 174.900 0.059 0.000 1.468 154 G CA 0.101 45.231 45.100 0.051 0.000 1.058 154 G HN 0.343 nan 8.290 nan 0.000 0.581 155 Q N -1.163 118.673 119.800 0.061 0.000 2.484 155 Q HA 0.631 4.971 4.340 -0.000 0.000 0.285 155 Q C -0.884 175.163 176.000 0.079 0.000 1.097 155 Q CA -0.924 54.920 55.803 0.069 0.000 0.802 155 Q CB 1.838 30.611 28.738 0.058 0.000 1.444 155 Q HN 0.350 nan 8.270 nan 0.000 0.429 156 L N 1.156 122.435 121.223 0.092 0.000 2.483 156 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 156 L C 0.278 177.200 176.870 0.086 0.000 1.220 156 L CA -0.290 54.613 54.840 0.104 0.000 0.833 156 L CB 0.379 42.505 42.059 0.112 0.000 1.102 156 L HN 0.832 nan 8.230 nan 0.000 0.490 157 A N 1.787 124.670 122.820 0.104 0.000 2.316 157 A HA 0.290 4.610 4.320 -0.000 0.000 0.284 157 A C 0.614 178.279 177.584 0.136 0.000 1.115 157 A CA -0.389 51.708 52.037 0.101 0.000 0.812 157 A CB 0.923 19.974 19.000 0.084 0.000 1.064 157 A HN 0.896 nan 8.150 nan 0.000 0.489 158 Q N -0.054 119.802 119.800 0.094 0.000 2.163 158 Q HA -0.001 4.339 4.340 -0.000 0.000 0.198 158 Q C 0.596 176.671 176.000 0.125 0.000 0.954 158 Q CA 1.477 57.322 55.803 0.071 0.000 0.851 158 Q CB -0.038 28.720 28.738 0.033 0.000 0.928 158 Q HN 0.923 nan 8.270 nan 0.000 0.459 159 T N -1.553 113.051 114.554 0.084 0.000 2.918 159 T HA 0.444 4.794 4.350 -0.000 0.000 0.286 159 T C -0.269 174.354 174.700 -0.129 0.000 1.026 159 T CA -0.972 61.084 62.100 -0.072 0.000 1.031 159 T CB 1.511 70.255 68.868 -0.206 0.000 1.046 159 T HN -0.002 nan 8.240 nan 0.000 0.479 160 L N 2.598 123.599 121.223 -0.371 0.000 2.540 160 L HA 0.218 4.557 4.340 -0.000 0.000 0.276 160 L C 0.026 176.706 176.870 -0.316 0.000 1.212 160 L CA 0.791 55.213 54.840 -0.698 0.000 0.893 160 L CB -0.111 41.617 42.059 -0.551 0.000 1.138 160 L HN 0.632 nan 8.230 nan 0.000 0.491 161 Q N 4.688 124.293 119.800 -0.326 0.000 2.301 161 Q HA 0.484 4.824 4.340 -0.000 0.000 0.267 161 Q C -1.040 174.889 176.000 -0.119 0.000 1.035 161 Q CA -0.552 55.171 55.803 -0.134 0.000 0.856 161 Q CB 2.059 30.747 28.738 -0.083 0.000 1.337 161 Q HN 0.764 nan 8.270 nan 0.000 0.450 162 Q N -0.830 118.960 119.800 -0.015 0.000 2.416 162 Q HA 0.892 5.232 4.340 -0.000 0.000 0.281 162 Q C -1.756 174.320 176.000 0.127 0.000 1.067 162 Q CA -1.168 54.645 55.803 0.018 0.000 0.809 162 Q CB 2.288 31.074 28.738 0.081 0.000 1.418 162 Q HN 0.535 nan 8.270 nan 0.000 0.411 163 A N 1.548 124.481 122.820 0.188 0.000 2.459 163 A HA 0.449 4.769 4.320 -0.000 0.000 0.296 163 A C -2.048 175.668 177.584 0.220 0.000 1.039 163 A CA -0.638 51.524 52.037 0.209 0.000 0.698 163 A CB 1.192 20.257 19.000 0.108 0.000 1.261 163 A HN 0.689 nan 8.150 nan 0.000 0.405 164 Y N 2.167 122.487 120.300 0.032 0.000 2.569 164 Y HA 0.446 4.995 4.550 -0.000 0.000 0.332 164 Y C -0.613 175.174 175.900 -0.189 0.000 1.120 164 Y CA -0.086 57.819 58.100 -0.325 0.000 1.416 164 Y CB 0.648 38.977 38.460 -0.218 0.000 1.210 164 Y HN 0.511 nan 8.280 nan 0.000 0.528 165 L N 10.403 131.239 121.223 -0.645 0.000 2.489 165 L HA 0.426 4.766 4.340 -0.000 0.000 0.257 165 L C -2.423 174.126 176.870 -0.534 0.000 1.215 165 L CA -1.950 52.622 54.840 -0.447 0.000 0.915 165 L CB 1.018 42.969 42.059 -0.180 0.000 1.146 165 L HN 0.494 nan 8.230 nan 0.000 0.494 166 P HA 0.106 nan 4.420 nan 0.000 0.268 166 P C -0.176 176.981 177.300 -0.237 0.000 1.208 166 P CA -0.066 62.761 63.100 -0.456 0.000 0.777 166 P CB 0.393 31.860 31.700 -0.389 0.000 0.875 167 T N -1.175 113.269 114.554 -0.183 0.000 2.813 167 T HA 0.318 4.667 4.350 -0.000 0.000 0.297 167 T C 0.096 174.752 174.700 -0.073 0.000 1.036 167 T CA -0.548 61.481 62.100 -0.118 0.000 1.044 167 T CB 0.316 69.115 68.868 -0.116 0.000 0.993 167 T HN 0.184 nan 8.240 nan 0.000 0.535 168 V N 3.546 123.434 119.914 -0.042 0.000 2.380 168 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 168 V C 0.271 176.335 176.094 -0.050 0.000 1.015 168 V CA -1.122 61.144 62.300 -0.056 0.000 0.834 168 V CB 1.118 32.913 31.823 -0.046 0.000 1.009 168 V HN 1.153 nan 8.190 nan 0.000 0.428 169 D N 3.530 123.897 120.400 -0.054 0.000 2.443 169 D HA -0.163 4.477 4.640 -0.000 0.000 0.234 169 D C 1.069 177.373 176.300 0.005 0.000 1.172 169 D CA 0.083 54.076 54.000 -0.011 0.000 0.878 169 D CB 1.017 41.807 40.800 -0.015 0.000 1.204 169 D HN 0.492 nan 8.370 nan 0.000 0.453 170 Y N 2.646 122.915 120.300 -0.051 0.000 2.114 170 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 170 Y C 2.454 178.326 175.900 -0.046 0.000 1.165 170 Y CA 2.743 60.820 58.100 -0.039 0.000 1.148 170 Y CB -0.818 37.627 38.460 -0.025 0.000 0.972 170 Y HN 0.565 nan 8.280 nan 0.000 0.504 171 A N 0.415 123.135 122.820 -0.166 0.000 1.892 171 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 171 A C 2.394 179.813 177.584 -0.274 0.000 1.188 171 A CA 2.422 54.313 52.037 -0.244 0.000 0.631 171 A CB -1.213 17.735 19.000 -0.087 0.000 0.822 171 A HN 0.598 nan 8.150 nan 0.000 0.447 172 I N -1.490 118.929 120.570 -0.251 0.000 2.286 172 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 172 I C 2.651 178.459 176.117 -0.516 0.000 1.104 172 I CA 1.016 62.101 61.300 -0.358 0.000 1.397 172 I CB -0.448 37.317 38.000 -0.392 0.000 1.072 172 I HN 0.526 nan 8.210 nan 0.000 0.417 173 c N 1.039 119.407 118.600 -0.386 0.000 2.425 173 c HA -0.117 4.453 4.570 -0.000 0.000 0.277 173 c C 3.097 177.163 174.090 -0.040 0.000 1.280 173 c CA 1.590 57.799 56.329 -0.200 0.000 1.744 173 c CB -1.015 41.494 42.510 -0.001 0.000 1.989 173 c HN 0.629 nan 8.230 nan 0.000 0.491 174 S N 0.500 116.058 115.700 -0.236 0.000 2.631 174 S HA 0.084 4.554 4.470 -0.000 0.000 0.217 174 S C 0.634 175.169 174.600 -0.108 0.000 0.958 174 S CA 0.479 58.557 58.200 -0.204 0.000 0.920 174 S CB -0.612 62.209 63.200 -0.631 0.000 0.776 174 S HN 0.779 nan 8.310 nan 0.000 0.517 175 S N 1.717 117.370 115.700 -0.078 0.000 2.614 175 S HA 0.314 4.783 4.470 -0.000 0.000 0.265 175 S C 1.337 175.986 174.600 0.082 0.000 1.303 175 S CA -0.053 58.143 58.200 -0.008 0.000 1.000 175 S CB 1.134 64.333 63.200 -0.001 0.000 0.935 175 S HN 0.499 nan 8.310 nan 0.000 0.551 176 S N 0.860 116.596 115.700 0.061 0.000 2.442 176 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 176 S C 1.681 176.314 174.600 0.055 0.000 1.007 176 S CA 0.962 59.195 58.200 0.055 0.000 0.965 176 S CB -1.197 62.020 63.200 0.028 0.000 0.773 176 S HN 1.098 nan 8.310 nan 0.000 0.504 177 S N -0.863 114.900 115.700 0.104 0.000 2.603 177 S HA 0.262 4.732 4.470 -0.000 0.000 0.220 177 S C 0.524 175.084 174.600 -0.067 0.000 0.967 177 S CA -0.284 57.939 58.200 0.038 0.000 0.920 177 S CB -0.440 62.807 63.200 0.079 0.000 0.773 177 S HN 0.630 nan 8.310 nan 0.000 0.529 178 Y N -1.273 118.985 120.300 -0.070 0.000 2.380 178 Y HA 0.441 4.991 4.550 -0.000 0.000 0.135 178 Y C 0.984 176.797 175.900 -0.145 0.000 1.656 178 Y CA -1.245 56.785 58.100 -0.117 0.000 1.574 178 Y CB -0.460 37.989 38.460 -0.018 0.000 1.137 178 Y HN 0.131 nan 8.280 nan 0.000 0.310 179 W N 1.122 122.557 121.300 0.225 0.000 2.905 179 W HA 0.329 4.989 4.660 -0.000 0.000 0.251 179 W C 1.333 177.910 176.519 0.098 0.000 1.305 179 W CA 1.174 58.604 57.345 0.142 0.000 1.465 179 W CB -0.237 29.314 29.460 0.152 0.000 1.122 179 W HN 0.672 nan 8.180 nan 0.000 0.659 180 G N 1.000 109.962 108.800 0.269 0.000 2.574 180 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.282 180 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.282 180 G C 1.019 176.017 174.900 0.163 0.000 1.257 180 G CA 0.923 46.121 45.100 0.163 0.000 0.956 180 G HN 0.431 nan 8.290 nan 0.000 0.560 181 S N -1.157 114.621 115.700 0.131 0.000 2.603 181 S HA 0.097 4.567 4.470 -0.000 0.000 0.229 181 S C 1.953 176.637 174.600 0.140 0.000 0.972 181 S CA 1.846 60.117 58.200 0.119 0.000 0.935 181 S CB -0.114 63.136 63.200 0.083 0.000 0.769 181 S HN 0.927 nan 8.310 nan 0.000 0.536 182 T N 1.752 116.424 114.554 0.196 0.000 2.915 182 T HA 0.109 4.459 4.350 -0.000 0.000 0.269 182 T C 0.631 175.413 174.700 0.136 0.000 1.071 182 T CA 0.611 62.814 62.100 0.173 0.000 1.132 182 T CB -0.146 68.911 68.868 0.315 0.000 0.878 182 T HN 0.275 nan 8.240 nan 0.000 0.479 183 V N 1.932 121.950 119.914 0.173 0.000 2.481 183 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 183 V C 0.041 176.269 176.094 0.224 0.000 1.042 183 V CA -0.670 61.714 62.300 0.140 0.000 0.928 183 V CB 1.727 33.624 31.823 0.122 0.000 0.986 183 V HN 0.223 nan 8.190 nan 0.000 0.462 184 K N 2.323 122.813 120.400 0.149 0.000 2.258 184 K HA 0.375 4.695 4.320 -0.000 0.000 0.236 184 K C 0.948 177.483 176.600 -0.109 0.000 1.008 184 K CA -0.733 55.601 56.287 0.078 0.000 0.869 184 K CB 1.253 33.736 32.500 -0.028 0.000 1.171 184 K HN 0.577 nan 8.250 nan 0.000 0.447 185 N N 0.442 118.881 118.700 -0.436 0.000 2.453 185 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 185 N C 0.615 175.937 175.510 -0.314 0.000 1.041 185 N CA 0.744 53.388 53.050 -0.677 0.000 0.900 185 N CB 0.203 38.291 38.487 -0.665 0.000 0.961 185 N HN 0.509 nan 8.380 nan 0.000 0.443 186 S N -0.526 115.047 115.700 -0.211 0.000 2.710 186 S HA 0.227 4.697 4.470 -0.000 0.000 0.224 186 S C 0.423 175.001 174.600 -0.037 0.000 0.948 186 S CA -0.320 57.796 58.200 -0.139 0.000 0.949 186 S CB -0.026 63.057 63.200 -0.195 0.000 0.778 186 S HN 0.160 nan 8.310 nan 0.000 0.498 187 M N 0.590 120.163 119.600 -0.045 0.000 2.690 187 M HA 0.607 5.086 4.480 -0.000 0.000 0.302 187 M C -1.312 175.003 176.300 0.026 0.000 1.234 187 M CA -0.871 54.429 55.300 0.000 0.000 0.853 187 M CB 2.453 35.037 32.600 -0.028 0.000 1.748 187 M HN -0.126 nan 8.290 nan 0.000 0.469 188 V N 0.467 120.420 119.914 0.065 0.000 2.656 188 V HA 0.488 4.608 4.120 -0.000 0.000 0.307 188 V C -1.094 175.086 176.094 0.144 0.000 1.051 188 V CA -0.718 61.630 62.300 0.080 0.000 0.893 188 V CB 2.095 33.941 31.823 0.038 0.000 0.999 188 V HN 0.978 nan 8.190 nan 0.000 0.426 189 c N 3.650 122.314 118.600 0.107 0.000 2.382 189 c HA 0.968 5.538 4.570 -0.000 0.000 0.327 189 c C 0.396 174.557 174.090 0.119 0.000 1.250 189 c CA -0.570 55.845 56.329 0.144 0.000 1.707 189 c CB 0.614 43.198 42.510 0.123 0.000 2.272 189 c HN 1.049 nan 8.230 nan 0.000 0.506 190 A N 2.412 125.351 122.820 0.199 0.000 2.520 190 A HA 0.945 5.265 4.320 -0.000 0.000 0.298 190 A C 0.044 177.699 177.584 0.118 0.000 1.051 190 A CA 0.494 52.582 52.037 0.084 0.000 0.690 190 A CB 0.957 19.931 19.000 -0.044 0.000 1.281 190 A HN 2.469 nan 8.150 nan 0.000 0.402 191 G N 0.674 109.488 108.800 0.024 0.000 2.488 191 G HA2 0.436 4.396 3.960 -0.000 0.000 0.237 191 G HA3 0.436 4.396 3.960 -0.000 0.000 0.237 191 G C 1.329 176.277 174.900 0.079 0.000 1.209 191 G CA 1.351 46.470 45.100 0.032 0.000 0.929 191 G HN 2.887 nan 8.290 nan 0.000 0.578 192 G N -0.876 107.972 108.800 0.080 0.000 2.159 192 G HA2 0.015 3.975 3.960 -0.000 0.000 0.227 192 G HA3 0.015 3.975 3.960 -0.000 0.000 0.227 192 G C 0.717 175.637 174.900 0.033 0.000 0.986 192 G CA 1.278 46.423 45.100 0.075 0.000 0.651 192 G HN 2.271 nan 8.290 nan 0.000 0.523 193 D N 0.253 120.670 120.400 0.029 0.000 2.352 193 D HA 0.352 4.991 4.640 -0.000 0.000 0.232 193 D C 1.925 178.229 176.300 0.007 0.000 1.055 193 D CA 0.748 54.759 54.000 0.019 0.000 0.891 193 D CB -0.698 40.119 40.800 0.027 0.000 0.897 193 D HN 1.582 nan 8.370 nan 0.000 0.529 194 G N -0.762 108.039 108.800 0.002 0.000 2.189 194 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.267 194 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.267 194 G C 0.923 175.828 174.900 0.009 0.000 0.975 194 G CA 0.645 45.741 45.100 -0.006 0.000 0.644 194 G HN 0.420 nan 8.290 nan 0.000 0.537 195 V N -0.657 119.269 119.914 0.020 0.000 3.090 195 V HA 0.356 4.476 4.120 -0.000 0.000 0.237 195 V C 1.348 177.464 176.094 0.037 0.000 1.209 195 V CA 1.236 63.553 62.300 0.028 0.000 1.209 195 V CB 0.251 32.094 31.823 0.033 0.000 0.971 195 V HN 0.329 nan 8.190 nan 0.000 0.477 196 R N 0.673 121.197 120.500 0.040 0.000 2.589 196 R HA 0.732 5.072 4.340 -0.000 0.000 0.293 196 R C -0.571 175.758 176.300 0.048 0.000 0.963 196 R CA 0.362 56.490 56.100 0.047 0.000 0.905 196 R CB 2.055 32.386 30.300 0.052 0.000 1.144 196 R HN 0.524 nan 8.270 nan 0.000 0.459 197 S N -0.295 115.438 115.700 0.054 0.000 2.688 197 S HA 0.424 4.894 4.470 -0.000 0.000 0.266 197 S C -0.513 174.122 174.600 0.058 0.000 1.061 197 S CA -0.897 57.340 58.200 0.062 0.000 0.844 197 S CB 0.646 63.880 63.200 0.057 0.000 1.103 197 S HN 0.690 nan 8.310 nan 0.000 0.471 198 G N -0.762 108.065 108.800 0.046 0.000 2.562 198 G HA2 0.634 4.593 3.960 -0.000 0.000 0.275 198 G HA3 0.634 4.593 3.960 -0.000 0.000 0.275 198 G C -0.338 174.581 174.900 0.032 0.000 1.196 198 G CA -0.252 44.865 45.100 0.028 0.000 0.908 198 G HN 1.285 nan 8.290 nan 0.000 0.524 199 c N -1.501 117.128 118.600 0.049 0.000 3.320 199 c HA 0.498 5.068 4.570 -0.000 0.000 0.335 199 c C -0.730 173.415 174.090 0.092 0.000 1.430 199 c CA -0.751 55.619 56.329 0.068 0.000 1.271 199 c CB 1.150 43.703 42.510 0.071 0.000 1.609 199 c HN 0.822 nan 8.230 nan 0.000 0.457 200 Q N 0.911 120.772 119.800 0.102 0.000 2.304 200 Q HA 0.395 4.734 4.340 -0.000 0.000 0.315 200 Q C 1.048 177.147 176.000 0.164 0.000 1.075 200 Q CA 2.266 58.145 55.803 0.128 0.000 0.988 200 Q CB 0.073 28.881 28.738 0.117 0.000 1.146 200 Q HN 1.535 nan 8.270 nan 0.000 0.383 201 G N 2.384 111.301 108.800 0.194 0.000 2.259 201 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 201 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 201 G C 0.506 175.605 174.900 0.330 0.000 1.001 201 G CA 0.135 45.409 45.100 0.289 0.000 0.627 201 G HN 0.623 nan 8.290 nan 0.000 0.501 202 D N 1.039 121.565 120.400 0.209 0.000 2.346 202 D HA 0.191 4.831 4.640 -0.000 0.000 0.206 202 D C 1.353 177.722 176.300 0.116 0.000 1.001 202 D CA 0.707 54.807 54.000 0.167 0.000 0.871 202 D CB 0.119 40.979 40.800 0.099 0.000 0.943 202 D HN 0.355 nan 8.370 nan 0.000 0.518 203 S N -0.317 115.446 115.700 0.105 0.000 2.571 203 S HA 0.230 4.700 4.470 -0.000 0.000 0.298 203 S C 1.595 176.179 174.600 -0.027 0.000 1.280 203 S CA 0.919 59.155 58.200 0.061 0.000 1.052 203 S CB 0.762 64.058 63.200 0.160 0.000 0.799 203 S HN 0.492 nan 8.310 nan 0.000 0.501 204 G N 2.031 110.786 108.800 -0.076 0.000 2.267 204 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 204 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 204 G C 0.472 175.359 174.900 -0.021 0.000 0.998 204 G CA 0.134 45.173 45.100 -0.101 0.000 0.620 204 G HN 1.153 nan 8.290 nan 0.000 0.529 205 G N 0.814 109.631 108.800 0.028 0.000 2.651 205 G HA2 0.597 4.557 3.960 -0.000 0.000 0.260 205 G HA3 0.597 4.557 3.960 -0.000 0.000 0.260 205 G C -1.844 173.059 174.900 0.004 0.000 1.216 205 G CA -0.133 44.991 45.100 0.040 0.000 0.913 205 G HN 0.416 nan 8.290 nan 0.000 0.535 206 P HA 0.372 nan 4.420 nan 0.000 0.283 206 P C -1.217 175.867 177.300 -0.361 0.000 1.271 206 P CA -0.673 62.267 63.100 -0.267 0.000 0.841 206 P CB 2.103 33.505 31.700 -0.496 0.000 1.122 207 L N 2.684 123.658 121.223 -0.415 0.000 2.345 207 L HA 0.379 4.719 4.340 -0.000 0.000 0.274 207 L C -0.478 176.179 176.870 -0.356 0.000 0.999 207 L CA -0.440 54.121 54.840 -0.465 0.000 0.849 207 L CB 0.206 41.774 42.059 -0.818 0.000 1.220 207 L HN 0.333 nan 8.230 nan 0.000 0.422 208 H N 4.352 123.342 119.070 -0.133 0.000 2.604 208 H HA 0.368 4.924 4.556 -0.000 0.000 0.306 208 H C -0.726 174.740 175.328 0.230 0.000 1.075 208 H CA -0.457 55.630 56.048 0.065 0.000 1.357 208 H CB 1.001 30.733 29.762 -0.050 0.000 1.426 208 H HN 0.587 nan 8.280 nan 0.000 0.470 209 c N 4.104 122.934 118.600 0.383 0.000 2.456 209 c HA 0.199 4.769 4.570 -0.000 0.000 0.325 209 c C 0.395 174.625 174.090 0.232 0.000 1.217 209 c CA -0.951 55.514 56.329 0.228 0.000 1.687 209 c CB 1.291 43.697 42.510 -0.173 0.000 2.270 209 c HN 0.641 nan 8.230 nan 0.000 0.499 210 L N 4.064 125.335 121.223 0.080 0.000 2.315 210 L HA 0.598 4.938 4.340 -0.000 0.000 0.283 210 L C -0.532 176.263 176.870 -0.125 0.000 1.089 210 L CA 0.701 55.397 54.840 -0.241 0.000 0.833 210 L CB 0.327 42.196 42.059 -0.318 0.000 1.170 210 L HN 0.557 nan 8.230 nan 0.000 0.442 211 V N 5.400 125.260 119.914 -0.089 0.000 2.524 211 V HA 0.356 4.476 4.120 -0.000 0.000 0.297 211 V C 0.103 176.182 176.094 -0.026 0.000 1.035 211 V CA -0.940 61.341 62.300 -0.031 0.000 0.867 211 V CB 1.370 33.224 31.823 0.052 0.000 1.004 211 V HN 0.865 nan 8.190 nan 0.000 0.426 212 N N 3.624 122.305 118.700 -0.032 0.000 2.738 212 N HA -0.218 4.521 4.740 -0.000 0.000 0.249 212 N C 1.116 176.602 175.510 -0.040 0.000 1.047 212 N CA 0.525 53.560 53.050 -0.025 0.000 0.707 212 N CB -0.672 37.813 38.487 -0.004 0.000 0.937 212 N HN 1.497 nan 8.380 nan 0.000 0.545 213 G N -0.212 108.544 108.800 -0.073 0.000 2.189 213 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 213 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 213 G C -0.154 174.681 174.900 -0.110 0.000 0.975 213 G CA 1.117 46.164 45.100 -0.088 0.000 0.644 213 G HN 0.755 nan 8.290 nan 0.000 0.537 214 Q N -0.922 118.813 119.800 -0.110 0.000 2.372 214 Q HA 0.649 4.989 4.340 -0.000 0.000 0.273 214 Q C -1.228 174.731 176.000 -0.068 0.000 1.078 214 Q CA -1.209 54.557 55.803 -0.062 0.000 0.806 214 Q CB 1.384 30.132 28.738 0.016 0.000 1.332 214 Q HN 0.183 nan 8.270 nan 0.000 0.435 215 Y N 1.060 121.442 120.300 0.136 0.000 2.336 215 Y HA 0.583 5.133 4.550 -0.000 0.000 0.335 215 Y C 0.160 176.203 175.900 0.238 0.000 1.046 215 Y CA 0.222 58.455 58.100 0.223 0.000 1.198 215 Y CB 1.699 40.334 38.460 0.290 0.000 1.182 215 Y HN 0.710 nan 8.280 nan 0.000 0.502 216 A N 2.562 125.639 122.820 0.428 0.000 2.413 216 A HA 0.733 5.052 4.320 -0.000 0.000 0.307 216 A C -1.354 176.431 177.584 0.334 0.000 1.087 216 A CA -0.830 51.400 52.037 0.322 0.000 0.750 216 A CB 1.022 20.163 19.000 0.235 0.000 1.296 216 A HN 0.451 nan 8.150 nan 0.000 0.423 217 V N 3.389 123.395 119.914 0.153 0.000 2.356 217 V HA 0.147 4.267 4.120 -0.000 0.000 0.258 217 V C 0.787 176.859 176.094 -0.037 0.000 1.065 217 V CA 0.104 62.422 62.300 0.030 0.000 0.935 217 V CB -0.465 31.341 31.823 -0.028 0.000 1.061 217 V HN 0.994 nan 8.190 nan 0.000 0.484 218 H N 3.124 122.154 119.070 -0.066 0.000 2.592 218 H HA 0.302 4.858 4.556 -0.000 0.000 0.265 218 H C 1.023 176.297 175.328 -0.091 0.000 0.955 218 H CA 0.700 56.710 56.048 -0.063 0.000 1.175 218 H CB 1.470 31.188 29.762 -0.073 0.000 1.433 218 H HN 0.706 nan 8.280 nan 0.000 0.537 219 G N 0.293 109.063 108.800 -0.050 0.000 2.690 219 G HA2 0.442 4.402 3.960 -0.000 0.000 0.293 219 G HA3 0.442 4.402 3.960 -0.000 0.000 0.293 219 G C -1.514 173.417 174.900 0.052 0.000 1.399 219 G CA -0.361 44.724 45.100 -0.024 0.000 0.890 219 G HN -0.016 nan 8.290 nan 0.000 0.485 220 V N 1.096 121.100 119.914 0.149 0.000 2.407 220 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 220 V C 0.384 176.574 176.094 0.160 0.000 1.018 220 V CA -0.695 61.664 62.300 0.099 0.000 0.842 220 V CB 1.410 33.221 31.823 -0.022 0.000 0.996 220 V HN 0.832 nan 8.190 nan 0.000 0.426 221 T N 3.449 118.100 114.554 0.162 0.000 2.822 221 T HA 0.028 4.378 4.350 -0.000 0.000 0.288 221 T C 1.050 175.677 174.700 -0.122 0.000 0.991 221 T CA 0.947 62.964 62.100 -0.138 0.000 1.176 221 T CB 0.861 69.680 68.868 -0.082 0.000 0.951 221 T HN 0.820 nan 8.240 nan 0.000 0.526 222 S N 2.549 118.107 115.700 -0.238 0.000 2.811 222 S HA 0.476 4.946 4.470 -0.000 0.000 0.237 222 S C -0.064 174.595 174.600 0.098 0.000 1.038 222 S CA -0.327 57.882 58.200 0.016 0.000 0.881 222 S CB 0.186 63.401 63.200 0.025 0.000 0.815 222 S HN 0.692 nan 8.310 nan 0.000 0.582 223 F N 0.796 120.613 119.950 -0.221 0.000 2.741 223 F HA 0.781 5.308 4.527 -0.000 0.000 0.313 223 F C -0.915 174.793 175.800 -0.153 0.000 1.153 223 F CA -1.161 56.728 58.000 -0.186 0.000 0.931 223 F CB 1.317 40.200 39.000 -0.195 0.000 1.335 223 F HN 0.085 nan 8.300 nan 0.000 0.460 224 V N -1.469 118.590 119.914 0.241 0.000 3.156 224 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 224 V C -0.119 176.285 176.094 0.516 0.000 1.208 224 V CA -0.608 61.866 62.300 0.290 0.000 1.063 224 V CB 0.883 32.798 31.823 0.153 0.000 1.098 224 V HN 1.226 nan 8.190 nan 0.000 0.452 225 S N -0.388 115.610 115.700 0.497 0.000 2.579 225 S HA 0.297 4.767 4.470 -0.000 0.000 0.275 225 S C 1.021 175.747 174.600 0.210 0.000 1.345 225 S CA 0.150 58.581 58.200 0.386 0.000 1.031 225 S CB 0.683 63.933 63.200 0.084 0.000 0.892 225 S HN 0.765 nan 8.310 nan 0.000 0.529 226 R N 2.013 122.608 120.500 0.158 0.000 2.148 226 R HA 0.119 4.459 4.340 -0.000 0.000 0.223 226 R C 1.892 178.224 176.300 0.053 0.000 1.088 226 R CA 1.037 57.190 56.100 0.089 0.000 0.985 226 R CB -0.338 30.000 30.300 0.064 0.000 0.880 226 R HN 0.637 nan 8.270 nan 0.000 0.451 227 L N -0.508 120.735 121.223 0.034 0.000 2.201 227 L HA 0.047 4.387 4.340 -0.000 0.000 0.212 227 L C 1.077 177.956 176.870 0.017 0.000 1.105 227 L CA 0.663 55.508 54.840 0.008 0.000 0.775 227 L CB -0.233 41.810 42.059 -0.026 0.000 0.913 227 L HN 0.323 nan 8.230 nan 0.000 0.440 228 G N -3.171 105.650 108.800 0.036 0.000 2.336 228 G HA2 0.069 4.028 3.960 -0.000 0.000 0.300 228 G HA3 0.069 4.028 3.960 -0.000 0.000 0.300 228 G C -0.282 174.652 174.900 0.058 0.000 1.375 228 G CA -0.369 44.755 45.100 0.040 0.000 0.885 228 G HN -0.197 nan 8.290 nan 0.000 0.599 229 c N 0.179 118.812 118.600 0.056 0.000 2.508 229 c HA 0.119 4.688 4.570 -0.000 0.000 0.280 229 c C 1.385 175.508 174.090 0.054 0.000 1.262 229 c CA 1.039 57.406 56.329 0.063 0.000 1.706 229 c CB -0.839 41.706 42.510 0.058 0.000 2.078 229 c HN 0.767 nan 8.230 nan 0.000 0.480 230 N N 1.308 120.031 118.700 0.038 0.000 2.645 230 N HA 0.322 5.062 4.740 -0.000 0.000 0.233 230 N C -1.290 174.224 175.510 0.006 0.000 1.058 230 N CA 0.278 53.345 53.050 0.028 0.000 0.942 230 N CB 0.670 39.174 38.487 0.028 0.000 1.210 230 N HN 0.235 nan 8.380 nan 0.000 0.512 231 V N 1.467 121.377 119.914 -0.007 0.000 2.540 231 V HA 0.290 4.410 4.120 -0.000 0.000 0.302 231 V C 0.410 176.457 176.094 -0.079 0.000 1.035 231 V CA -0.793 61.477 62.300 -0.050 0.000 0.873 231 V CB 1.788 33.564 31.823 -0.079 0.000 0.992 231 V HN 0.547 nan 8.190 nan 0.000 0.428 232 T N 5.142 119.640 114.554 -0.093 0.000 2.908 232 T HA 0.162 4.512 4.350 -0.000 0.000 0.301 232 T C 1.002 175.572 174.700 -0.217 0.000 1.019 232 T CA 0.365 62.393 62.100 -0.120 0.000 1.152 232 T CB -0.102 68.699 68.868 -0.112 0.000 0.966 232 T HN 0.778 nan 8.240 nan 0.000 0.540 233 R N 0.169 120.514 120.500 -0.257 0.000 3.989 233 R HA -0.130 4.210 4.340 -0.000 0.000 0.377 233 R C -0.356 175.701 176.300 -0.406 0.000 1.158 233 R CA 0.783 56.559 56.100 -0.540 0.000 1.035 233 R CB -0.731 29.101 30.300 -0.780 0.000 1.557 233 R HN 0.348 nan 8.270 nan 0.000 0.551 234 K N 0.232 120.490 120.400 -0.236 0.000 2.762 234 K HA 0.304 4.624 4.320 -0.000 0.000 0.180 234 K C -2.590 174.083 176.600 0.121 0.000 1.067 234 K CA -1.938 54.161 56.287 -0.312 0.000 0.973 234 K CB 1.519 33.764 32.500 -0.425 0.000 1.290 234 K HN -0.037 nan 8.250 nan 0.000 0.604 235 P HA 0.010 nan 4.420 nan 0.000 0.269 235 P C -0.155 177.346 177.300 0.335 0.000 1.217 235 P CA 0.135 63.429 63.100 0.323 0.000 0.783 235 P CB 0.497 32.393 31.700 0.327 0.000 0.898 236 T N 0.999 115.643 114.554 0.150 0.000 2.901 236 T HA 0.220 4.570 4.350 -0.000 0.000 0.301 236 T C 0.057 174.563 174.700 -0.323 0.000 1.012 236 T CA -0.179 61.857 62.100 -0.108 0.000 1.135 236 T CB 0.078 68.843 68.868 -0.171 0.000 0.936 236 T HN 0.028 nan 8.240 nan 0.000 0.539 237 V N 4.387 123.848 119.914 -0.755 0.000 2.427 237 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 237 V C -0.523 175.032 176.094 -0.897 0.000 1.034 237 V CA -0.697 61.075 62.300 -0.879 0.000 0.893 237 V CB 0.607 31.395 31.823 -1.726 0.000 0.982 237 V HN 0.731 nan 8.190 nan 0.000 0.452 238 F N 0.711 120.480 119.950 -0.301 0.000 2.546 238 F HA 0.490 5.017 4.527 -0.000 0.000 0.320 238 F C 0.751 176.472 175.800 -0.132 0.000 1.076 238 F CA -0.785 57.107 58.000 -0.179 0.000 0.928 238 F CB 1.859 40.787 39.000 -0.119 0.000 1.189 238 F HN 0.306 nan 8.300 nan 0.000 0.465 239 T N 1.902 116.503 114.554 0.078 0.000 2.870 239 T HA 0.131 4.481 4.350 -0.000 0.000 0.300 239 T C 0.143 174.894 174.700 0.085 0.000 0.989 239 T CA -0.351 61.765 62.100 0.026 0.000 1.139 239 T CB 0.260 69.069 68.868 -0.099 0.000 0.920 239 T HN 0.455 nan 8.240 nan 0.000 0.537 240 R N 3.778 124.352 120.500 0.124 0.000 2.248 240 R HA 0.207 4.547 4.340 -0.000 0.000 0.337 240 R C 1.009 177.425 176.300 0.195 0.000 1.085 240 R CA -0.277 55.897 56.100 0.123 0.000 0.934 240 R CB -0.078 30.267 30.300 0.074 0.000 1.034 240 R HN 0.513 nan 8.270 nan 0.000 0.465 241 V N 3.095 123.079 119.914 0.117 0.000 2.392 241 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 241 V C 2.164 178.335 176.094 0.129 0.000 1.059 241 V CA 2.333 64.705 62.300 0.121 0.000 1.051 241 V CB -0.476 31.351 31.823 0.007 0.000 0.658 241 V HN 0.948 nan 8.190 nan 0.000 0.455 242 S N 0.738 116.461 115.700 0.037 0.000 2.500 242 S HA -0.018 4.452 4.470 -0.000 0.000 0.239 242 S C 1.721 176.322 174.600 0.001 0.000 0.989 242 S CA 1.055 59.256 58.200 0.002 0.000 0.951 242 S CB -0.316 62.871 63.200 -0.021 0.000 0.759 242 S HN 0.603 nan 8.310 nan 0.000 0.523 243 A N -0.355 122.463 122.820 -0.003 0.000 2.275 243 A HA 0.430 4.750 4.320 -0.000 0.000 0.212 243 A C 0.824 178.166 177.584 -0.404 0.000 1.201 243 A CA -0.082 51.819 52.037 -0.226 0.000 0.843 243 A CB -0.281 18.498 19.000 -0.368 0.000 0.873 243 A HN 0.619 nan 8.150 nan 0.000 0.492 244 Y N -1.122 119.214 120.300 0.061 0.000 2.641 244 Y HA 0.262 4.812 4.550 -0.000 0.000 0.248 244 Y C 1.501 177.515 175.900 0.190 0.000 1.170 244 Y CA -0.933 57.265 58.100 0.164 0.000 1.201 244 Y CB 0.262 38.838 38.460 0.193 0.000 1.232 244 Y HN 0.125 nan 8.280 nan 0.000 0.537 245 I N -0.452 120.230 120.570 0.186 0.000 2.151 245 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 245 I C 2.086 178.256 176.117 0.088 0.000 1.080 245 I CA 1.457 62.820 61.300 0.106 0.000 1.339 245 I CB -1.180 36.843 38.000 0.039 0.000 1.039 245 I HN 0.141 nan 8.210 nan 0.000 0.409 246 S N -0.397 115.361 115.700 0.098 0.000 2.382 246 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 246 S C 1.674 176.339 174.600 0.107 0.000 1.027 246 S CA 1.174 59.418 58.200 0.073 0.000 0.991 246 S CB -0.418 62.823 63.200 0.069 0.000 0.823 246 S HN 0.602 nan 8.310 nan 0.000 0.469 247 W N 2.329 123.651 121.300 0.036 0.000 2.379 247 W HA -0.012 4.647 4.660 -0.000 0.000 0.307 247 W C 1.670 178.179 176.519 -0.016 0.000 1.200 247 W CA 0.886 58.256 57.345 0.042 0.000 1.297 247 W CB -0.534 29.041 29.460 0.191 0.000 1.140 247 W HN 0.178 nan 8.180 nan 0.000 0.507 248 I N 1.055 121.612 120.570 -0.022 0.000 2.163 248 I HA -0.397 3.773 4.170 -0.000 0.000 0.243 248 I C 2.214 178.097 176.117 -0.390 0.000 1.085 248 I CA 1.610 62.728 61.300 -0.303 0.000 1.347 248 I CB -0.811 37.150 38.000 -0.066 0.000 1.044 248 I HN 0.056 nan 8.210 nan 0.000 0.408 249 N N 1.041 119.605 118.700 -0.226 0.000 2.120 249 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 249 N C 1.564 176.915 175.510 -0.265 0.000 1.024 249 N CA 1.214 54.132 53.050 -0.221 0.000 0.852 249 N CB -0.574 37.840 38.487 -0.120 0.000 1.003 249 N HN 0.375 nan 8.380 nan 0.000 0.424 250 N N 0.667 119.214 118.700 -0.256 0.000 2.223 250 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 250 N C 1.840 177.144 175.510 -0.343 0.000 1.016 250 N CA 0.508 53.412 53.050 -0.243 0.000 0.863 250 N CB -0.287 38.094 38.487 -0.177 0.000 0.983 250 N HN 0.067 nan 8.380 nan 0.000 0.429 251 V N 1.526 121.106 119.914 -0.558 0.000 2.323 251 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 251 V C 2.180 177.914 176.094 -0.600 0.000 1.041 251 V CA 0.997 62.930 62.300 -0.613 0.000 1.025 251 V CB -0.277 30.987 31.823 -0.932 0.000 0.656 251 V HN 0.202 nan 8.190 nan 0.000 0.451 252 I N 0.592 120.703 120.570 -0.765 0.000 2.614 252 I HA -0.142 4.027 4.170 -0.000 0.000 0.258 252 I C 2.356 178.270 176.117 -0.339 0.000 1.189 252 I CA 1.187 61.992 61.300 -0.824 0.000 1.462 252 I CB -0.377 37.102 38.000 -0.869 0.000 1.092 252 I HN 0.286 nan 8.210 nan 0.000 0.442 253 A N -0.595 122.070 122.820 -0.257 0.000 2.132 253 A HA 0.027 4.346 4.320 -0.000 0.000 0.213 253 A C 2.303 179.839 177.584 -0.080 0.000 1.154 253 A CA 0.896 52.853 52.037 -0.134 0.000 0.753 253 A CB -0.071 18.855 19.000 -0.124 0.000 0.826 253 A HN 0.311 nan 8.150 nan 0.000 0.469 254 S N 0.056 115.701 115.700 -0.091 0.000 2.527 254 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 254 S C 0.934 175.548 174.600 0.023 0.000 1.046 254 S CA -0.342 57.835 58.200 -0.038 0.000 0.929 254 S CB -0.198 62.966 63.200 -0.059 0.000 0.851 254 S HN 0.584 nan 8.310 nan 0.000 0.565 255 N N 0.000 118.741 118.700 0.069 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.153 53.050 0.172 0.000 0.885 255 N CB 0.000 38.656 38.487 0.282 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667