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 1el1_1_B DATA FIRST_RESID -1 DATA SEQUENCE SXKIFSKcEL ARKLKSMGMD GFHGYSLANW VcMAEYESNF NTQAFNGRNS DATA SEQUENCE NGSSDYGIFQ LNSKWWcKSN SHSSANAcNI McSKFLDDNI DDDIAcAKRV DATA SEQUENCE VKDPNGMSAW VAWVKHcKGK DLSKYLAScN L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.586 174.600 -0.023 0.000 1.055 -1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 -1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 I N 4.750 125.257 120.570 -0.104 0.000 2.529 2 I HA 0.364 4.532 4.170 -0.003 0.000 0.284 2 I C -0.669 175.410 176.117 -0.064 0.000 1.088 2 I CA -0.739 60.558 61.300 -0.004 0.000 1.062 2 I CB 1.153 39.169 38.000 0.027 0.000 1.218 2 I HN 0.454 nan 8.210 nan 0.000 0.442 3 F N 3.513 123.423 119.950 -0.067 0.000 2.490 3 F HA 0.238 4.763 4.527 -0.004 0.000 0.336 3 F C 1.396 176.945 175.800 -0.419 0.000 1.178 3 F CA 0.358 58.240 58.000 -0.197 0.000 1.301 3 F CB 0.950 39.834 39.000 -0.193 0.000 1.175 3 F HN 0.483 nan 8.300 nan 0.000 0.593 4 S N 1.161 116.709 115.700 -0.253 0.000 2.738 4 S HA 0.323 4.791 4.470 -0.003 0.000 0.284 4 S C 0.986 175.114 174.600 -0.787 0.000 1.146 4 S CA -0.816 57.114 58.200 -0.450 0.000 0.997 4 S CB 1.530 64.590 63.200 -0.233 0.000 1.081 4 S HN 0.719 nan 8.310 nan 0.000 0.553 5 K N -0.373 119.581 120.400 -0.743 0.000 2.002 5 K HA -0.094 4.224 4.320 -0.003 0.000 0.209 5 K C 1.908 178.330 176.600 -0.298 0.000 1.048 5 K CA 1.806 57.737 56.287 -0.594 0.000 0.930 5 K CB -0.776 31.550 32.500 -0.290 0.000 0.714 5 K HN 0.724 nan 8.250 nan 0.000 0.438 6 c N 1.284 119.757 118.600 -0.212 0.000 2.432 6 c HA -0.006 4.562 4.570 -0.003 0.000 0.280 6 c C 2.535 176.583 174.090 -0.070 0.000 1.353 6 c CA 0.669 56.926 56.329 -0.119 0.000 1.766 6 c CB -0.759 41.693 42.510 -0.097 0.000 1.924 6 c HN 0.671 nan 8.230 nan 0.000 0.509 7 E N 0.701 120.866 120.200 -0.057 0.000 2.072 7 E HA -0.164 4.184 4.350 -0.003 0.000 0.191 7 E C 2.204 178.856 176.600 0.085 0.000 0.985 7 E CA 0.728 57.156 56.400 0.047 0.000 0.801 7 E CB -0.202 29.558 29.700 0.101 0.000 0.750 7 E HN 0.481 nan 8.360 nan 0.000 0.452 8 L N 1.059 122.281 121.223 -0.001 0.000 2.012 8 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 8 L C 2.395 179.195 176.870 -0.115 0.000 1.073 8 L CA 2.127 56.827 54.840 -0.233 0.000 0.748 8 L CB -1.349 40.544 42.059 -0.277 0.000 0.891 8 L HN 0.230 nan 8.230 nan 0.000 0.431 9 A N 0.332 123.122 122.820 -0.050 0.000 1.873 9 A HA -0.273 4.045 4.320 -0.003 0.000 0.218 9 A C 2.314 179.891 177.584 -0.011 0.000 1.193 9 A CA 2.031 54.066 52.037 -0.004 0.000 0.629 9 A CB -0.600 18.397 19.000 -0.004 0.000 0.826 9 A HN 0.517 nan 8.150 nan 0.000 0.447 10 R N -0.914 119.579 120.500 -0.012 0.000 2.081 10 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 10 R C 2.334 178.627 176.300 -0.012 0.000 1.131 10 R CA 1.582 57.679 56.100 -0.005 0.000 0.960 10 R CB -0.269 30.034 30.300 0.005 0.000 0.856 10 R HN 0.476 nan 8.270 nan 0.000 0.436 11 K N 1.498 121.889 120.400 -0.015 0.000 1.985 11 K HA -0.094 4.224 4.320 -0.003 0.000 0.210 11 K C 1.945 178.502 176.600 -0.072 0.000 1.047 11 K CA 1.445 57.716 56.287 -0.027 0.000 0.932 11 K CB -0.511 31.966 32.500 -0.038 0.000 0.716 11 K HN 0.074 nan 8.250 nan 0.000 0.439 12 L N 0.615 121.778 121.223 -0.101 0.000 2.079 12 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 12 L C 2.637 179.432 176.870 -0.124 0.000 1.081 12 L CA 1.744 56.503 54.840 -0.136 0.000 0.752 12 L CB -0.541 41.451 42.059 -0.112 0.000 0.896 12 L HN 0.309 nan 8.230 nan 0.000 0.433 13 K N 0.479 120.841 120.400 -0.063 0.000 2.032 13 K HA -0.205 4.113 4.320 -0.003 0.000 0.209 13 K C 2.366 178.938 176.600 -0.047 0.000 1.048 13 K CA 1.914 58.178 56.287 -0.038 0.000 0.927 13 K CB -0.061 32.435 32.500 -0.007 0.000 0.712 13 K HN 0.355 nan 8.250 nan 0.000 0.441 14 S N 0.419 116.093 115.700 -0.043 0.000 2.399 14 S HA -0.116 4.352 4.470 -0.003 0.000 0.231 14 S C 1.664 176.227 174.600 -0.062 0.000 1.022 14 S CA 0.998 59.175 58.200 -0.039 0.000 0.983 14 S CB -0.207 62.977 63.200 -0.026 0.000 0.803 14 S HN 0.258 nan 8.310 nan 0.000 0.480 15 M N 1.415 120.956 119.600 -0.099 0.000 2.696 15 M HA 0.226 4.704 4.480 -0.003 0.000 0.220 15 M C 1.481 177.669 176.300 -0.187 0.000 1.133 15 M CA 0.647 55.861 55.300 -0.144 0.000 1.016 15 M CB -1.501 30.988 32.600 -0.186 0.000 1.740 15 M HN 0.630 nan 8.290 nan 0.000 0.502 16 G N 0.905 109.628 108.800 -0.128 0.000 2.249 16 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.273 16 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.273 16 G C 0.836 175.644 174.900 -0.153 0.000 1.036 16 G CA 0.277 45.318 45.100 -0.099 0.000 0.824 16 G HN 0.354 nan 8.290 nan 0.000 0.504 17 M N -0.091 119.362 119.600 -0.244 0.000 2.334 17 M HA 0.119 4.597 4.480 -0.003 0.000 0.266 17 M C 1.050 177.281 176.300 -0.115 0.000 1.082 17 M CA 0.299 55.358 55.300 -0.401 0.000 1.141 17 M CB -0.648 31.566 32.600 -0.644 0.000 1.380 17 M HN 0.285 nan 8.290 nan 0.000 0.440 18 D N 0.809 121.212 120.400 0.005 0.000 2.412 18 D HA 0.259 4.897 4.640 -0.003 0.000 0.257 18 D C 1.248 177.658 176.300 0.184 0.000 1.217 18 D CA 1.537 55.617 54.000 0.133 0.000 0.897 18 D CB 0.357 41.215 40.800 0.097 0.000 1.132 18 D HN 0.574 nan 8.370 nan 0.000 0.493 19 G N 3.887 112.850 108.800 0.271 0.000 2.225 19 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.254 19 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.254 19 G C 0.504 175.566 174.900 0.270 0.000 0.988 19 G CA 0.035 45.267 45.100 0.221 0.000 0.625 19 G HN 0.557 nan 8.290 nan 0.000 0.527 20 F N 2.013 122.086 119.950 0.205 0.000 2.612 20 F HA 0.368 4.893 4.527 -0.003 0.000 0.389 20 F C 1.389 177.445 175.800 0.427 0.000 1.055 20 F CA 1.001 59.132 58.000 0.218 0.000 1.232 20 F CB 0.038 39.067 39.000 0.049 0.000 1.044 20 F HN 0.506 nan 8.300 nan 0.000 0.560 21 H N 3.846 122.614 119.070 -0.502 0.000 2.776 21 H HA -0.201 4.354 4.556 -0.003 0.000 0.300 21 H C 1.207 176.457 175.328 -0.130 0.000 1.161 21 H CA 0.936 56.794 56.048 -0.315 0.000 1.147 21 H CB -1.077 28.537 29.762 -0.247 0.000 1.366 21 H HN 1.240 nan 8.280 nan 0.000 0.397 22 G N -1.692 107.031 108.800 -0.127 0.000 2.162 22 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.260 22 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.260 22 G C -0.133 174.583 174.900 -0.307 0.000 0.976 22 G CA 0.349 45.296 45.100 -0.254 0.000 0.655 22 G HN 0.547 nan 8.290 nan 0.000 0.533 23 Y N 2.064 122.448 120.300 0.141 0.000 2.353 23 Y HA 0.552 5.100 4.550 -0.003 0.000 0.340 23 Y C 1.122 177.199 175.900 0.295 0.000 0.972 23 Y CA -0.441 57.732 58.100 0.121 0.000 1.157 23 Y CB 1.365 39.758 38.460 -0.111 0.000 1.157 23 Y HN 0.376 nan 8.280 nan 0.000 0.495 24 S N 2.491 118.381 115.700 0.316 0.000 2.589 24 S HA 0.015 4.483 4.470 -0.003 0.000 0.265 24 S C 1.172 176.019 174.600 0.411 0.000 1.342 24 S CA -0.709 57.671 58.200 0.301 0.000 1.005 24 S CB 0.745 64.068 63.200 0.205 0.000 0.909 24 S HN 0.746 nan 8.310 nan 0.000 0.555 25 L N 2.151 123.576 121.223 0.337 0.000 2.043 25 L HA -0.055 4.283 4.340 -0.003 0.000 0.212 25 L C 2.717 179.803 176.870 0.360 0.000 1.075 25 L CA 2.488 57.531 54.840 0.337 0.000 0.752 25 L CB -1.783 40.400 42.059 0.207 0.000 0.891 25 L HN 0.974 nan 8.230 nan 0.000 0.432 26 A N -0.491 122.521 122.820 0.319 0.000 1.903 26 A HA -0.300 4.018 4.320 -0.003 0.000 0.219 26 A C 2.162 179.921 177.584 0.290 0.000 1.191 26 A CA 2.196 54.455 52.037 0.371 0.000 0.638 26 A CB -0.890 18.291 19.000 0.301 0.000 0.823 26 A HN 0.661 nan 8.150 nan 0.000 0.451 27 N N -1.131 117.710 118.700 0.236 0.000 2.069 27 N HA -0.207 4.531 4.740 -0.003 0.000 0.191 27 N C 1.654 177.162 175.510 -0.003 0.000 1.031 27 N CA 1.742 54.883 53.050 0.151 0.000 0.852 27 N CB -0.471 38.078 38.487 0.103 0.000 1.018 27 N HN 0.766 nan 8.380 nan 0.000 0.423 28 W N 1.334 122.661 121.300 0.045 0.000 2.355 28 W HA -0.099 4.559 4.660 -0.003 0.000 0.309 28 W C 2.455 178.994 176.519 0.034 0.000 1.206 28 W CA 0.436 57.748 57.345 -0.055 0.000 1.284 28 W CB -0.833 28.602 29.460 -0.042 0.000 1.145 28 W HN -0.183 nan 8.180 nan 0.000 0.502 29 V N -0.470 119.676 119.914 0.387 0.000 2.295 29 V HA -0.358 3.760 4.120 -0.003 0.000 0.246 29 V C 2.190 178.499 176.094 0.360 0.000 1.049 29 V CA 1.754 64.290 62.300 0.394 0.000 1.024 29 V CB -1.379 30.719 31.823 0.459 0.000 0.648 29 V HN 0.450 nan 8.190 nan 0.000 0.447 30 c N 0.025 118.819 118.600 0.324 0.000 2.413 30 c HA -0.214 4.354 4.570 -0.003 0.000 0.276 30 c C 2.837 177.004 174.090 0.129 0.000 1.248 30 c CA 1.723 58.111 56.329 0.097 0.000 1.742 30 c CB -0.829 41.577 42.510 -0.173 0.000 2.017 30 c HN 0.613 nan 8.230 nan 0.000 0.481 31 M N 1.266 120.947 119.600 0.135 0.000 2.106 31 M HA -0.131 4.347 4.480 -0.003 0.000 0.259 31 M C 2.280 178.552 176.300 -0.048 0.000 1.068 31 M CA 2.601 57.941 55.300 0.067 0.000 1.100 31 M CB -1.087 31.364 32.600 -0.248 0.000 1.351 31 M HN 0.476 nan 8.290 nan 0.000 0.404 32 A N -0.187 122.577 122.820 -0.093 0.000 1.930 32 A HA -0.206 4.113 4.320 -0.003 0.000 0.217 32 A C 2.029 179.307 177.584 -0.509 0.000 1.175 32 A CA 1.849 53.761 52.037 -0.208 0.000 0.627 32 A CB -0.823 18.108 19.000 -0.115 0.000 0.815 32 A HN 0.727 nan 8.150 nan 0.000 0.443 33 E N -1.176 118.574 120.200 -0.751 0.000 2.023 33 E HA -0.229 4.120 4.350 -0.003 0.000 0.196 33 E C 1.678 177.825 176.600 -0.755 0.000 1.003 33 E CA 1.641 57.311 56.400 -1.216 0.000 0.809 33 E CB -0.258 28.840 29.700 -1.003 0.000 0.755 33 E HN 0.715 nan 8.360 nan 0.000 0.449 34 Y N 0.681 120.834 120.300 -0.245 0.000 2.439 34 Y HA -0.037 4.511 4.550 -0.003 0.000 0.292 34 Y C 2.289 178.155 175.900 -0.057 0.000 1.130 34 Y CA 0.652 58.655 58.100 -0.161 0.000 1.254 34 Y CB 0.087 38.509 38.460 -0.064 0.000 1.000 34 Y HN 0.070 nan 8.280 nan 0.000 0.554 35 E N -0.397 119.837 120.200 0.056 0.000 2.022 35 E HA -0.090 4.258 4.350 -0.003 0.000 0.190 35 E C 2.136 178.753 176.600 0.028 0.000 0.973 35 E CA 1.580 58.033 56.400 0.090 0.000 0.816 35 E CB -0.439 29.316 29.700 0.090 0.000 0.781 35 E HN 0.379 nan 8.360 nan 0.000 0.456 36 S N -0.423 115.245 115.700 -0.054 0.000 2.540 36 S HA 0.057 4.525 4.470 -0.003 0.000 0.218 36 S C 0.694 175.246 174.600 -0.079 0.000 0.977 36 S CA 0.491 58.668 58.200 -0.039 0.000 0.918 36 S CB -0.119 63.058 63.200 -0.037 0.000 0.806 36 S HN 0.425 nan 8.310 nan 0.000 0.496 37 N N -0.086 118.487 118.700 -0.211 0.000 2.782 37 N HA -0.242 4.496 4.740 -0.003 0.000 0.251 37 N C -0.497 174.956 175.510 -0.094 0.000 1.101 37 N CA 0.646 53.556 53.050 -0.233 0.000 0.764 37 N CB -1.195 37.250 38.487 -0.070 0.000 1.122 37 N HN 0.425 nan 8.380 nan 0.000 0.561 38 F N -3.188 116.736 119.950 -0.043 0.000 2.544 38 F HA -0.244 4.281 4.527 -0.004 0.000 0.389 38 F C 0.655 176.474 175.800 0.031 0.000 0.588 38 F CA 0.995 58.984 58.000 -0.017 0.000 1.461 38 F CB -2.001 37.012 39.000 0.021 0.000 1.995 38 F HN 0.346 nan 8.300 nan 0.000 0.282 39 N N 1.328 120.118 118.700 0.151 0.000 2.401 39 N HA 0.265 5.004 4.740 -0.003 0.000 0.255 39 N C 1.098 176.662 175.510 0.089 0.000 1.110 39 N CA 0.845 53.965 53.050 0.116 0.000 0.949 39 N CB 0.954 39.490 38.487 0.082 0.000 1.110 39 N HN 0.237 nan 8.380 nan 0.000 0.490 40 T N 0.538 115.157 114.554 0.108 0.000 3.139 40 T HA -0.104 4.244 4.350 -0.003 0.000 0.267 40 T C 0.954 175.713 174.700 0.098 0.000 1.164 40 T CA 0.993 63.150 62.100 0.094 0.000 1.075 40 T CB -0.017 68.924 68.868 0.121 0.000 0.904 40 T HN 0.458 nan 8.240 nan 0.000 0.540 41 Q N 0.145 119.998 119.800 0.089 0.000 2.189 41 Q HA 0.583 4.921 4.340 -0.003 0.000 0.223 41 Q C 0.739 176.808 176.000 0.115 0.000 0.828 41 Q CA -0.017 55.839 55.803 0.089 0.000 0.967 41 Q CB 0.618 29.389 28.738 0.055 0.000 1.139 41 Q HN 0.662 nan 8.270 nan 0.000 0.497 42 A N 0.850 123.741 122.820 0.118 0.000 2.567 42 A HA 0.269 4.587 4.320 -0.003 0.000 0.240 42 A C -0.605 177.108 177.584 0.215 0.000 1.053 42 A CA 0.454 52.570 52.037 0.132 0.000 0.755 42 A CB -0.212 18.844 19.000 0.093 0.000 0.978 42 A HN 0.302 nan 8.150 nan 0.000 0.507 43 F N 1.814 121.750 119.950 -0.023 0.000 2.588 43 F HA 0.569 5.095 4.527 -0.002 0.000 0.310 43 F C -0.354 175.398 175.800 -0.079 0.000 1.082 43 F CA -1.145 56.797 58.000 -0.098 0.000 0.929 43 F CB 1.982 40.897 39.000 -0.141 0.000 1.254 43 F HN 0.641 nan 8.300 nan 0.000 0.455 44 N N 2.695 120.882 118.700 -0.855 0.000 2.701 44 N HA 0.240 4.979 4.740 -0.003 0.000 0.258 44 N C -0.223 174.800 175.510 -0.812 0.000 1.262 44 N CA -0.152 52.526 53.050 -0.620 0.000 0.780 44 N CB 0.993 39.325 38.487 -0.258 0.000 1.380 44 N HN 0.885 nan 8.380 nan 0.000 0.548 45 G N 2.065 110.336 108.800 -0.883 0.000 3.352 45 G HA2 0.013 3.971 3.960 -0.003 0.000 0.236 45 G HA3 0.013 3.971 3.960 -0.003 0.000 0.236 45 G C 0.390 175.155 174.900 -0.226 0.000 1.324 45 G CA 0.216 44.996 45.100 -0.533 0.000 1.404 45 G HN 0.417 nan 8.290 nan 0.000 0.542 46 R N 0.607 120.983 120.500 -0.206 0.000 2.857 46 R HA 0.073 4.411 4.340 -0.003 0.000 0.216 46 R C -0.829 175.410 176.300 -0.101 0.000 1.555 46 R CA -0.546 55.484 56.100 -0.117 0.000 1.408 46 R CB -0.137 30.111 30.300 -0.087 0.000 1.553 46 R HN 0.396 nan 8.270 nan 0.000 0.708 47 N N -0.086 118.550 118.700 -0.106 0.000 2.503 47 N HA 0.053 4.791 4.740 -0.003 0.000 0.267 47 N C 0.704 176.168 175.510 -0.075 0.000 1.214 47 N CA 0.365 53.364 53.050 -0.086 0.000 0.959 47 N CB 1.141 39.563 38.487 -0.109 0.000 1.142 47 N HN 0.087 nan 8.380 nan 0.000 0.455 48 S N 2.143 117.816 115.700 -0.045 0.000 2.399 48 S HA -0.237 4.231 4.470 -0.003 0.000 0.235 48 S C 1.151 175.721 174.600 -0.050 0.000 1.063 48 S CA 1.633 59.815 58.200 -0.030 0.000 1.070 48 S CB -0.484 62.715 63.200 -0.002 0.000 0.904 48 S HN 0.682 nan 8.310 nan 0.000 0.456 49 N N -0.048 118.599 118.700 -0.087 0.000 2.057 49 N HA 0.219 4.957 4.740 -0.003 0.000 0.212 49 N C 1.519 176.952 175.510 -0.130 0.000 1.172 49 N CA 0.698 53.676 53.050 -0.121 0.000 0.981 49 N CB -0.198 38.151 38.487 -0.230 0.000 1.155 49 N HN 0.398 nan 8.380 nan 0.000 0.446 50 G N -0.676 108.010 108.800 -0.190 0.000 3.430 50 G HA2 0.102 4.060 3.960 -0.003 0.000 0.222 50 G HA3 0.102 4.060 3.960 -0.003 0.000 0.222 50 G C -0.110 174.679 174.900 -0.185 0.000 1.102 50 G CA -0.193 44.809 45.100 -0.163 0.000 0.927 50 G HN 0.465 nan 8.290 nan 0.000 0.597 51 S N 0.156 115.708 115.700 -0.246 0.000 2.707 51 S HA 0.769 5.237 4.470 -0.003 0.000 0.276 51 S C 0.147 174.726 174.600 -0.034 0.000 1.179 51 S CA -0.344 57.764 58.200 -0.155 0.000 0.992 51 S CB 1.735 64.785 63.200 -0.250 0.000 1.030 51 S HN 0.079 nan 8.310 nan 0.000 0.554 52 S N 0.477 116.257 115.700 0.133 0.000 2.690 52 S HA 0.533 5.001 4.470 -0.003 0.000 0.291 52 S C -1.092 173.601 174.600 0.155 0.000 1.138 52 S CA -0.893 57.288 58.200 -0.031 0.000 1.013 52 S CB 0.584 63.663 63.200 -0.201 0.000 1.053 52 S HN 0.727 nan 8.310 nan 0.000 0.539 53 D N 0.698 121.061 120.400 -0.062 0.000 2.256 53 D HA 0.439 5.077 4.640 -0.003 0.000 0.246 53 D C -1.348 175.121 176.300 0.281 0.000 1.042 53 D CA -0.085 54.050 54.000 0.225 0.000 0.841 53 D CB 1.224 42.101 40.800 0.128 0.000 1.223 53 D HN 0.366 nan 8.370 nan 0.000 0.470 54 Y N 0.157 120.688 120.300 0.386 0.000 2.409 54 Y HA 0.520 5.068 4.550 -0.003 0.000 0.343 54 Y C 1.066 177.162 175.900 0.328 0.000 0.973 54 Y CA -0.715 57.658 58.100 0.454 0.000 1.064 54 Y CB 1.962 40.733 38.460 0.519 0.000 1.207 54 Y HN 0.661 nan 8.280 nan 0.000 0.452 55 G N 1.819 110.854 108.800 0.391 0.000 2.828 55 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.463 55 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.463 55 G C 0.711 175.656 174.900 0.075 0.000 1.394 55 G CA -0.168 45.062 45.100 0.216 0.000 0.862 55 G HN 0.930 nan 8.290 nan 0.000 0.540 56 I N -0.834 119.677 120.570 -0.098 0.000 2.399 56 I HA -0.097 4.071 4.170 -0.003 0.000 0.254 56 I C 2.004 177.915 176.117 -0.343 0.000 1.146 56 I CA 1.937 63.070 61.300 -0.279 0.000 1.412 56 I CB -0.162 37.531 38.000 -0.511 0.000 1.076 56 I HN 0.409 nan 8.210 nan 0.000 0.432 57 F N 0.561 120.496 119.950 -0.024 0.000 2.727 57 F HA 0.196 4.720 4.527 -0.004 0.000 0.302 57 F C 0.785 176.684 175.800 0.165 0.000 1.097 57 F CA -0.436 57.534 58.000 -0.051 0.000 1.330 57 F CB -0.318 38.618 39.000 -0.106 0.000 1.084 57 F HN -0.002 nan 8.300 nan 0.000 0.578 58 Q N 1.463 121.450 119.800 0.311 0.000 2.439 58 Q HA -0.195 4.144 4.340 -0.003 0.000 0.361 58 Q C -0.646 175.619 176.000 0.442 0.000 1.408 58 Q CA 0.580 56.594 55.803 0.352 0.000 1.052 58 Q CB -1.776 27.147 28.738 0.307 0.000 1.233 58 Q HN 0.444 nan 8.270 nan 0.000 0.347 59 L N 1.515 122.990 121.223 0.422 0.000 2.278 59 L HA 0.243 4.581 4.340 -0.003 0.000 0.287 59 L C 1.208 178.392 176.870 0.523 0.000 1.072 59 L CA -0.420 54.667 54.840 0.412 0.000 0.819 59 L CB 0.640 42.835 42.059 0.226 0.000 1.176 59 L HN 0.231 nan 8.230 nan 0.000 0.435 60 N N 1.942 120.947 118.700 0.509 0.000 2.447 60 N HA -0.069 4.669 4.740 -0.003 0.000 0.263 60 N C 1.017 176.724 175.510 0.327 0.000 1.226 60 N CA 0.339 53.592 53.050 0.339 0.000 0.906 60 N CB 1.350 39.890 38.487 0.089 0.000 1.060 60 N HN 0.722 nan 8.380 nan 0.000 0.468 61 S N 4.010 119.866 115.700 0.260 0.000 2.423 61 S HA -0.206 4.262 4.470 -0.003 0.000 0.231 61 S C 1.637 176.263 174.600 0.044 0.000 1.014 61 S CA 1.118 59.443 58.200 0.209 0.000 0.965 61 S CB -0.256 63.153 63.200 0.347 0.000 0.785 61 S HN 0.837 nan 8.310 nan 0.000 0.495 62 K N -0.020 120.237 120.400 -0.237 0.000 2.211 62 K HA -0.097 4.221 4.320 -0.003 0.000 0.204 62 K C 1.366 177.756 176.600 -0.349 0.000 1.047 62 K CA 1.364 57.384 56.287 -0.446 0.000 0.935 62 K CB -0.271 31.753 32.500 -0.794 0.000 0.728 62 K HN 0.572 nan 8.250 nan 0.000 0.452 63 W N -1.184 119.967 121.300 -0.247 0.000 2.968 63 W HA 0.222 4.879 4.660 -0.003 0.000 0.253 63 W C 1.204 177.340 176.519 -0.638 0.000 1.150 63 W CA -0.548 56.455 57.345 -0.570 0.000 1.463 63 W CB -0.717 28.154 29.460 -0.981 0.000 0.906 63 W HN 0.061 nan 8.180 nan 0.000 0.650 64 W N 1.090 122.571 121.300 0.302 0.000 2.644 64 W HA 0.092 4.750 4.660 -0.004 0.000 0.279 64 W C 1.107 177.746 176.519 0.200 0.000 1.164 64 W CA 0.739 58.236 57.345 0.252 0.000 1.457 64 W CB -0.426 29.211 29.460 0.294 0.000 1.087 64 W HN -0.341 nan 8.180 nan 0.000 0.573 65 c N 0.032 118.840 118.600 0.347 0.000 2.719 65 c HA 0.717 5.285 4.570 -0.003 0.000 0.327 65 c C -0.191 173.916 174.090 0.029 0.000 1.238 65 c CA -1.608 54.794 56.329 0.122 0.000 1.727 65 c CB 1.202 43.692 42.510 -0.032 0.000 2.256 65 c HN 0.165 nan 8.230 nan 0.000 0.489 66 K N 1.464 121.839 120.400 -0.042 0.000 2.183 66 K HA 0.584 4.902 4.320 -0.003 0.000 0.274 66 K C 0.413 176.960 176.600 -0.089 0.000 1.009 66 K CA 0.100 56.367 56.287 -0.034 0.000 0.888 66 K CB 1.201 33.683 32.500 -0.029 0.000 1.078 66 K HN 1.076 nan 8.250 nan 0.000 0.459 67 S N 2.761 118.407 115.700 -0.090 0.000 2.816 67 S HA 0.393 4.861 4.470 -0.003 0.000 0.253 67 S C 0.190 174.694 174.600 -0.161 0.000 1.055 67 S CA -0.396 57.701 58.200 -0.172 0.000 1.032 67 S CB 0.748 63.726 63.200 -0.369 0.000 1.270 67 S HN 0.779 nan 8.310 nan 0.000 0.587 68 N N -0.627 117.948 118.700 -0.208 0.000 2.160 68 N HA 0.232 4.970 4.740 -0.003 0.000 0.242 68 N C 0.811 176.238 175.510 -0.138 0.000 1.204 68 N CA 0.299 53.274 53.050 -0.125 0.000 0.813 68 N CB -0.026 38.418 38.487 -0.072 0.000 1.384 68 N HN 0.406 nan 8.380 nan 0.000 0.476 69 S N 0.715 116.289 115.700 -0.210 0.000 2.723 69 S HA 0.008 4.476 4.470 -0.003 0.000 0.231 69 S C -0.415 174.155 174.600 -0.049 0.000 0.967 69 S CA 0.492 58.621 58.200 -0.118 0.000 0.958 69 S CB -0.858 62.305 63.200 -0.062 0.000 0.778 69 S HN 0.660 nan 8.310 nan 0.000 0.537 70 H N -3.840 115.244 119.070 0.022 0.000 2.882 70 H HA 0.391 4.946 4.556 -0.001 0.000 0.258 70 H C -0.974 174.355 175.328 0.001 0.000 1.435 70 H CA -0.966 55.087 56.048 0.009 0.000 1.190 70 H CB -0.367 29.398 29.762 0.004 0.000 1.800 70 H HN -0.128 nan 8.280 nan 0.000 0.452 71 S N -0.181 115.675 115.700 0.260 0.000 2.645 71 S HA 0.668 5.136 4.470 -0.003 0.000 0.266 71 S C -0.277 174.439 174.600 0.193 0.000 1.258 71 S CA 0.046 58.339 58.200 0.154 0.000 0.990 71 S CB 0.960 64.200 63.200 0.066 0.000 0.967 71 S HN 0.799 nan 8.310 nan 0.000 0.556 72 S N -0.991 114.768 115.700 0.098 0.000 2.556 72 S HA 0.492 4.961 4.470 -0.003 0.000 0.280 72 S C 0.283 174.904 174.600 0.035 0.000 1.141 72 S CA -0.098 58.141 58.200 0.064 0.000 0.883 72 S CB 0.712 63.981 63.200 0.115 0.000 1.103 72 S HN 0.794 nan 8.310 nan 0.000 0.453 73 A N 3.379 126.209 122.820 0.016 0.000 2.067 73 A HA 0.108 4.426 4.320 -0.003 0.000 0.219 73 A C 1.025 178.617 177.584 0.014 0.000 1.158 73 A CA 1.587 53.625 52.037 0.003 0.000 0.661 73 A CB -1.062 17.922 19.000 -0.027 0.000 0.801 73 A HN 1.703 nan 8.150 nan 0.000 0.452 74 N N -1.514 117.208 118.700 0.038 0.000 2.689 74 N HA -0.244 4.494 4.740 -0.003 0.000 0.263 74 N C 0.651 176.229 175.510 0.112 0.000 0.987 74 N CA 1.144 54.246 53.050 0.086 0.000 0.782 74 N CB -1.293 37.229 38.487 0.059 0.000 0.903 74 N HN 0.568 nan 8.380 nan 0.000 0.547 75 A N -0.307 122.581 122.820 0.113 0.000 2.024 75 A HA -0.159 4.159 4.320 -0.003 0.000 0.220 75 A C 2.333 180.091 177.584 0.291 0.000 1.164 75 A CA 1.525 53.661 52.037 0.166 0.000 0.643 75 A CB -0.551 18.502 19.000 0.087 0.000 0.806 75 A HN 0.715 nan 8.150 nan 0.000 0.451 76 c N -0.288 118.543 118.600 0.384 0.000 2.626 76 c HA 0.150 4.718 4.570 -0.003 0.000 0.266 76 c C 0.464 174.666 174.090 0.187 0.000 1.317 76 c CA -0.236 56.282 56.329 0.315 0.000 1.716 76 c CB -1.545 41.212 42.510 0.410 0.000 1.819 76 c HN 0.694 nan 8.230 nan 0.000 0.578 77 N N 1.086 119.870 118.700 0.140 0.000 2.688 77 N HA -0.191 4.547 4.740 -0.003 0.000 0.258 77 N C -0.635 174.897 175.510 0.036 0.000 1.016 77 N CA 1.074 54.167 53.050 0.072 0.000 0.747 77 N CB -0.979 37.546 38.487 0.063 0.000 0.895 77 N HN 0.681 nan 8.380 nan 0.000 0.543 78 I N -0.851 119.719 120.570 -0.000 0.000 3.004 78 I HA 0.309 4.477 4.170 -0.003 0.000 0.305 78 I C -0.724 175.268 176.117 -0.208 0.000 1.312 78 I CA -0.895 60.342 61.300 -0.105 0.000 0.992 78 I CB 1.597 39.518 38.000 -0.131 0.000 1.282 78 I HN -0.157 nan 8.210 nan 0.000 0.449 79 M N 4.447 123.892 119.600 -0.258 0.000 2.162 79 M HA 0.164 4.642 4.480 -0.003 0.000 0.356 79 M C 0.935 176.952 176.300 -0.471 0.000 1.303 79 M CA -0.059 55.077 55.300 -0.274 0.000 1.116 79 M CB 0.460 32.951 32.600 -0.181 0.000 1.632 79 M HN 0.776 nan 8.290 nan 0.000 0.469 80 c N 1.179 119.498 118.600 -0.469 0.000 2.403 80 c HA -0.163 4.405 4.570 -0.003 0.000 0.282 80 c C 2.574 176.424 174.090 -0.401 0.000 1.297 80 c CA 1.532 57.461 56.329 -0.666 0.000 1.785 80 c CB -1.382 40.469 42.510 -1.098 0.000 1.963 80 c HN 0.975 nan 8.230 nan 0.000 0.507 81 S N 0.028 115.595 115.700 -0.222 0.000 2.481 81 S HA -0.045 4.423 4.470 -0.003 0.000 0.231 81 S C 1.386 175.958 174.600 -0.047 0.000 0.996 81 S CA 0.903 59.072 58.200 -0.050 0.000 0.942 81 S CB -0.288 62.883 63.200 -0.049 0.000 0.768 81 S HN 0.551 nan 8.310 nan 0.000 0.520 82 K N 0.536 120.823 120.400 -0.188 0.000 2.522 82 K HA 0.226 4.545 4.320 -0.003 0.000 0.194 82 K C -0.413 176.242 176.600 0.093 0.000 1.026 82 K CA 0.129 56.346 56.287 -0.117 0.000 1.119 82 K CB -0.249 32.116 32.500 -0.225 0.000 0.856 82 K HN 0.468 nan 8.250 nan 0.000 0.513 83 F N -0.543 119.467 119.950 0.100 0.000 2.729 83 F HA 0.249 4.776 4.527 0.001 0.000 0.315 83 F C 0.823 176.727 175.800 0.175 0.000 1.102 83 F CA -0.440 57.654 58.000 0.158 0.000 1.204 83 F CB 0.291 39.418 39.000 0.212 0.000 1.052 83 F HN -0.168 nan 8.300 nan 0.000 0.551 84 L N 0.840 122.240 121.223 0.295 0.000 3.209 84 L HA 0.258 4.596 4.340 -0.003 0.000 0.279 84 L C -0.606 176.334 176.870 0.117 0.000 1.301 84 L CA -0.222 54.734 54.840 0.194 0.000 1.004 84 L CB -0.276 41.870 42.059 0.144 0.000 1.402 84 L HN -0.026 nan 8.230 nan 0.000 0.577 85 D N -3.026 117.449 120.400 0.126 0.000 2.808 85 D HA 0.234 4.872 4.640 -0.003 0.000 0.249 85 D C 0.010 176.362 176.300 0.086 0.000 1.151 85 D CA -0.558 53.492 54.000 0.083 0.000 1.089 85 D CB 0.485 41.328 40.800 0.070 0.000 1.295 85 D HN -0.180 nan 8.370 nan 0.000 0.631 86 D N -1.762 118.675 120.400 0.061 0.000 2.360 86 D HA 0.068 4.706 4.640 -0.003 0.000 0.210 86 D C -0.218 176.136 176.300 0.090 0.000 1.047 86 D CA 0.087 54.118 54.000 0.051 0.000 0.854 86 D CB -0.264 40.533 40.800 -0.005 0.000 0.936 86 D HN 0.337 nan 8.370 nan 0.000 0.514 87 N N 1.544 120.303 118.700 0.099 0.000 2.949 87 N HA 0.120 4.858 4.740 -0.003 0.000 0.243 87 N C 0.945 176.539 175.510 0.141 0.000 1.113 87 N CA -0.175 52.941 53.050 0.110 0.000 0.980 87 N CB 0.270 38.804 38.487 0.080 0.000 1.256 87 N HN 0.131 nan 8.380 nan 0.000 0.508 88 I N -0.880 119.787 120.570 0.160 0.000 3.369 88 I HA -0.025 4.143 4.170 -0.003 0.000 0.288 88 I C 0.467 176.668 176.117 0.139 0.000 1.321 88 I CA 0.388 61.772 61.300 0.140 0.000 1.358 88 I CB -0.063 37.963 38.000 0.042 0.000 1.038 88 I HN 0.235 nan 8.210 nan 0.000 0.516 89 D N 2.891 123.358 120.400 0.111 0.000 2.123 89 D HA -0.221 4.417 4.640 -0.003 0.000 0.196 89 D C 1.715 178.066 176.300 0.085 0.000 0.992 89 D CA 1.991 56.033 54.000 0.071 0.000 0.833 89 D CB -0.244 40.587 40.800 0.051 0.000 0.954 89 D HN 0.716 nan 8.370 nan 0.000 0.455 90 D N -0.437 120.055 120.400 0.152 0.000 2.355 90 D HA -0.079 4.559 4.640 -0.003 0.000 0.218 90 D C 0.979 177.473 176.300 0.323 0.000 1.004 90 D CA 0.369 54.500 54.000 0.219 0.000 0.880 90 D CB -0.274 40.669 40.800 0.239 0.000 0.911 90 D HN 0.055 nan 8.370 nan 0.000 0.528 91 D N 0.412 120.956 120.400 0.240 0.000 2.137 91 D HA 0.069 4.708 4.640 -0.003 0.000 0.202 91 D C 2.157 178.453 176.300 -0.006 0.000 0.970 91 D CA 0.524 54.556 54.000 0.053 0.000 0.837 91 D CB 0.043 40.979 40.800 0.227 0.000 0.981 91 D HN 0.215 nan 8.370 nan 0.000 0.475 92 I N 0.872 121.475 120.570 0.055 0.000 2.179 92 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 92 I C 2.367 178.299 176.117 -0.307 0.000 1.088 92 I CA 0.944 62.099 61.300 -0.241 0.000 1.357 92 I CB -0.255 37.645 38.000 -0.166 0.000 1.051 92 I HN -0.051 nan 8.210 nan 0.000 0.409 93 A N -0.353 122.380 122.820 -0.144 0.000 1.948 93 A HA -0.310 4.008 4.320 -0.003 0.000 0.220 93 A C 2.505 180.025 177.584 -0.106 0.000 1.177 93 A CA 2.154 54.122 52.037 -0.116 0.000 0.636 93 A CB -1.285 17.709 19.000 -0.010 0.000 0.815 93 A HN 0.628 nan 8.150 nan 0.000 0.449 94 c N -1.251 117.304 118.600 -0.076 0.000 2.492 94 c HA 0.317 4.885 4.570 -0.003 0.000 0.279 94 c C 3.153 177.084 174.090 -0.265 0.000 1.335 94 c CA 0.793 57.074 56.329 -0.080 0.000 1.734 94 c CB -1.218 41.338 42.510 0.076 0.000 2.027 94 c HN 0.686 nan 8.230 nan 0.000 0.496 95 A N 0.417 123.021 122.820 -0.361 0.000 1.978 95 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 95 A C 2.188 179.700 177.584 -0.121 0.000 1.170 95 A CA 1.671 53.530 52.037 -0.297 0.000 0.636 95 A CB -0.568 17.969 19.000 -0.771 0.000 0.810 95 A HN 0.762 nan 8.150 nan 0.000 0.448 96 K N -1.089 119.159 120.400 -0.253 0.000 2.211 96 K HA -0.130 4.188 4.320 -0.003 0.000 0.203 96 K C 2.182 178.825 176.600 0.071 0.000 1.050 96 K CA 1.399 57.621 56.287 -0.107 0.000 0.945 96 K CB -0.062 32.186 32.500 -0.421 0.000 0.732 96 K HN 0.338 nan 8.250 nan 0.000 0.451 97 R N 0.839 121.293 120.500 -0.077 0.000 2.200 97 R HA 0.010 4.348 4.340 -0.003 0.000 0.208 97 R C 1.676 177.837 176.300 -0.233 0.000 1.033 97 R CA 0.669 56.726 56.100 -0.072 0.000 1.000 97 R CB -0.155 30.140 30.300 -0.008 0.000 0.906 97 R HN -0.094 nan 8.270 nan 0.000 0.462 98 V N 0.353 119.982 119.914 -0.475 0.000 2.323 98 V HA -0.172 3.946 4.120 -0.003 0.000 0.244 98 V C 2.133 178.045 176.094 -0.303 0.000 1.041 98 V CA 1.650 63.520 62.300 -0.716 0.000 1.025 98 V CB -0.219 31.069 31.823 -0.892 0.000 0.656 98 V HN 0.360 nan 8.190 nan 0.000 0.451 99 V N -1.665 118.200 119.914 -0.082 0.000 2.913 99 V HA -0.118 4.000 4.120 -0.003 0.000 0.260 99 V C 1.942 177.935 176.094 -0.168 0.000 1.098 99 V CA 1.480 63.761 62.300 -0.033 0.000 1.121 99 V CB -1.084 30.861 31.823 0.204 0.000 0.714 99 V HN 0.503 nan 8.190 nan 0.000 0.487 100 K N 0.347 120.596 120.400 -0.251 0.000 2.459 100 K HA 0.093 4.411 4.320 -0.003 0.000 0.193 100 K C 0.143 176.719 176.600 -0.040 0.000 1.030 100 K CA 0.226 56.326 56.287 -0.311 0.000 1.026 100 K CB -0.060 32.318 32.500 -0.205 0.000 0.809 100 K HN 0.494 nan 8.250 nan 0.000 0.504 101 D N 0.543 120.937 120.400 -0.010 0.000 2.313 101 D HA 0.068 4.706 4.640 -0.003 0.000 0.247 101 D C -1.615 174.694 176.300 0.014 0.000 1.094 101 D CA -2.042 51.971 54.000 0.021 0.000 0.925 101 D CB 1.146 41.977 40.800 0.051 0.000 1.188 101 D HN -0.261 nan 8.370 nan 0.000 0.430 102 P HA -0.233 nan 4.420 nan 0.000 0.226 102 P C 0.324 177.629 177.300 0.008 0.000 1.154 102 P CA 1.490 64.592 63.100 0.003 0.000 0.901 102 P CB 0.167 31.849 31.700 -0.029 0.000 0.788 103 N N -1.885 116.802 118.700 -0.022 0.000 2.457 103 N HA 0.123 4.862 4.740 -0.003 0.000 0.180 103 N C 1.154 176.670 175.510 0.009 0.000 1.050 103 N CA 1.103 54.145 53.050 -0.013 0.000 0.906 103 N CB -0.305 38.149 38.487 -0.055 0.000 0.968 103 N HN 0.188 nan 8.380 nan 0.000 0.445 104 G N 0.796 109.602 108.800 0.010 0.000 2.539 104 G HA2 -0.350 3.609 3.960 -0.003 0.000 0.256 104 G HA3 -0.350 3.609 3.960 -0.003 0.000 0.256 104 G C 0.654 175.425 174.900 -0.214 0.000 1.233 104 G CA 0.167 45.287 45.100 0.033 0.000 0.936 104 G HN 0.129 nan 8.290 nan 0.000 0.571 105 M N 0.540 119.795 119.600 -0.574 0.000 2.632 105 M HA 0.009 4.487 4.480 -0.003 0.000 0.256 105 M C 2.565 178.692 176.300 -0.288 0.000 1.080 105 M CA 1.387 56.200 55.300 -0.812 0.000 1.084 105 M CB -0.250 31.025 32.600 -2.209 0.000 1.439 105 M HN 0.504 nan 8.290 nan 0.000 0.509 106 S N 0.519 116.201 115.700 -0.031 0.000 2.537 106 S HA -0.020 4.448 4.470 -0.003 0.000 0.240 106 S C 1.796 176.458 174.600 0.104 0.000 0.981 106 S CA 0.917 59.276 58.200 0.266 0.000 0.948 106 S CB -0.049 63.282 63.200 0.219 0.000 0.759 106 S HN 0.550 nan 8.310 nan 0.000 0.531 107 A N 0.750 123.504 122.820 -0.110 0.000 1.930 107 A HA -0.010 4.308 4.320 -0.003 0.000 0.217 107 A C 0.766 178.211 177.584 -0.230 0.000 1.175 107 A CA 0.421 52.284 52.037 -0.290 0.000 0.627 107 A CB -0.300 18.282 19.000 -0.697 0.000 0.815 107 A HN 0.719 nan 8.150 nan 0.000 0.443 108 W N 1.147 122.493 121.300 0.076 0.000 2.433 108 W HA 0.366 5.023 4.660 -0.004 0.000 0.331 108 W C 0.839 177.466 176.519 0.181 0.000 1.110 108 W CA -0.708 56.714 57.345 0.127 0.000 1.450 108 W CB 0.348 29.860 29.460 0.086 0.000 1.348 108 W HN 0.112 nan 8.180 nan 0.000 0.415 109 V N 3.220 123.308 119.914 0.290 0.000 2.370 109 V HA -0.373 3.745 4.120 -0.003 0.000 0.252 109 V C 2.298 178.496 176.094 0.173 0.000 1.068 109 V CA 2.573 64.988 62.300 0.191 0.000 1.061 109 V CB -1.344 30.562 31.823 0.138 0.000 0.656 109 V HN 0.635 nan 8.190 nan 0.000 0.455 110 A N -0.944 122.032 122.820 0.259 0.000 1.969 110 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 110 A C 1.892 179.617 177.584 0.235 0.000 1.169 110 A CA 1.579 53.776 52.037 0.266 0.000 0.635 110 A CB -0.764 18.447 19.000 0.350 0.000 0.810 110 A HN 0.751 nan 8.150 nan 0.000 0.445 111 W N 0.848 122.223 121.300 0.125 0.000 2.378 111 W HA -0.170 4.488 4.660 -0.003 0.000 0.313 111 W C 1.855 178.360 176.519 -0.023 0.000 1.197 111 W CA 2.211 59.584 57.345 0.045 0.000 1.304 111 W CB -0.522 28.956 29.460 0.030 0.000 1.148 111 W HN 0.078 nan 8.180 nan 0.000 0.494 112 V N 1.734 121.595 119.914 -0.089 0.000 2.568 112 V HA -0.314 3.804 4.120 -0.003 0.000 0.253 112 V C 2.474 178.325 176.094 -0.404 0.000 1.072 112 V CA 2.042 64.138 62.300 -0.339 0.000 1.084 112 V CB -0.934 30.864 31.823 -0.042 0.000 0.676 112 V HN 0.100 nan 8.190 nan 0.000 0.469 113 K N -0.100 120.074 120.400 -0.375 0.000 2.044 113 K HA -0.003 4.315 4.320 -0.003 0.000 0.204 113 K C 1.891 178.052 176.600 -0.732 0.000 1.045 113 K CA 1.530 57.471 56.287 -0.576 0.000 0.951 113 K CB -0.319 31.710 32.500 -0.784 0.000 0.738 113 K HN 0.641 nan 8.250 nan 0.000 0.443 114 H N -2.052 116.722 119.070 -0.494 0.000 2.652 114 H HA 0.186 4.740 4.556 -0.003 0.000 0.274 114 H C 1.224 176.227 175.328 -0.541 0.000 1.021 114 H CA -0.056 55.566 56.048 -0.712 0.000 1.187 114 H CB 0.362 29.112 29.762 -1.686 0.000 1.505 114 H HN 0.104 nan 8.280 nan 0.000 0.530 115 c N -1.048 117.289 118.600 -0.438 0.000 3.276 115 c HA 0.139 4.707 4.570 -0.003 0.000 0.512 115 c C 2.347 176.094 174.090 -0.572 0.000 1.376 115 c CA -0.460 55.624 56.329 -0.408 0.000 2.319 115 c CB 0.317 42.685 42.510 -0.237 0.000 3.330 115 c HN 0.436 nan 8.230 nan 0.000 0.596 116 K N 1.616 121.403 120.400 -1.023 0.000 1.991 116 K HA -0.134 4.184 4.320 -0.003 0.000 0.212 116 K C 1.617 177.974 176.600 -0.404 0.000 1.049 116 K CA 1.979 57.703 56.287 -0.939 0.000 0.932 116 K CB -0.513 31.288 32.500 -1.164 0.000 0.717 116 K HN 0.511 nan 8.250 nan 0.000 0.441 117 G N 1.368 109.966 108.800 -0.337 0.000 3.379 117 G HA2 0.017 3.975 3.960 -0.003 0.000 0.253 117 G HA3 0.017 3.975 3.960 -0.003 0.000 0.253 117 G C -0.198 174.611 174.900 -0.151 0.000 1.262 117 G CA -0.237 44.744 45.100 -0.198 0.000 0.959 117 G HN 0.125 nan 8.290 nan 0.000 0.524 118 K N 0.526 120.831 120.400 -0.159 0.000 2.156 118 K HA 0.241 4.559 4.320 -0.003 0.000 0.254 118 K C -1.324 175.245 176.600 -0.051 0.000 0.950 118 K CA -0.769 55.456 56.287 -0.103 0.000 0.849 118 K CB 1.394 33.818 32.500 -0.127 0.000 1.100 118 K HN 0.002 nan 8.250 nan 0.000 0.434 119 D N 4.377 124.766 120.400 -0.018 0.000 2.428 119 D HA 0.124 4.762 4.640 -0.003 0.000 0.221 119 D C 0.101 176.424 176.300 0.038 0.000 1.123 119 D CA -0.201 53.807 54.000 0.014 0.000 0.869 119 D CB 0.568 41.380 40.800 0.020 0.000 1.032 119 D HN 0.434 nan 8.370 nan 0.000 0.506 120 L N 3.106 124.360 121.223 0.051 0.000 2.728 120 L HA 0.045 4.383 4.340 -0.003 0.000 0.235 120 L C 2.183 179.144 176.870 0.151 0.000 1.197 120 L CA -0.195 54.702 54.840 0.095 0.000 0.992 120 L CB -0.217 41.877 42.059 0.059 0.000 1.263 120 L HN 0.305 nan 8.230 nan 0.000 0.484 121 S N -0.207 115.561 115.700 0.112 0.000 2.383 121 S HA -0.134 4.335 4.470 -0.003 0.000 0.229 121 S C 1.575 176.246 174.600 0.117 0.000 1.030 121 S CA 0.935 59.197 58.200 0.103 0.000 1.002 121 S CB -0.058 63.186 63.200 0.073 0.000 0.829 121 S HN 0.312 nan 8.310 nan 0.000 0.467 122 K N -0.234 120.247 120.400 0.133 0.000 2.438 122 K HA 0.309 4.627 4.320 -0.003 0.000 0.205 122 K C 0.714 177.414 176.600 0.167 0.000 1.033 122 K CA -0.214 56.147 56.287 0.123 0.000 1.089 122 K CB -0.442 32.112 32.500 0.090 0.000 0.857 122 K HN 0.484 nan 8.250 nan 0.000 0.522 123 Y N 1.317 121.662 120.300 0.074 0.000 2.224 123 Y HA -0.088 4.460 4.550 -0.003 0.000 0.289 123 Y C 1.104 177.052 175.900 0.080 0.000 1.146 123 Y CA 1.566 59.718 58.100 0.087 0.000 1.182 123 Y CB 0.152 38.679 38.460 0.112 0.000 0.983 123 Y HN -0.041 nan 8.280 nan 0.000 0.524 124 L N -0.533 120.723 121.223 0.055 0.000 2.965 124 L HA 0.327 4.665 4.340 -0.003 0.000 0.254 124 L C 2.042 178.909 176.870 -0.004 0.000 1.220 124 L CA 0.326 55.142 54.840 -0.040 0.000 1.023 124 L CB -0.387 41.693 42.059 0.036 0.000 1.355 124 L HN 0.154 nan 8.230 nan 0.000 0.545 125 A N 0.890 123.719 122.820 0.016 0.000 1.908 125 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 125 A C 2.453 180.037 177.584 -0.000 0.000 1.181 125 A CA 2.211 54.260 52.037 0.019 0.000 0.627 125 A CB -0.426 18.593 19.000 0.032 0.000 0.818 125 A HN 0.514 nan 8.150 nan 0.000 0.445 126 S N -1.414 114.275 115.700 -0.018 0.000 2.515 126 S HA -0.011 4.457 4.470 -0.003 0.000 0.231 126 S C 0.815 175.396 174.600 -0.031 0.000 0.987 126 S CA 0.347 58.533 58.200 -0.024 0.000 0.936 126 S CB -1.317 61.864 63.200 -0.031 0.000 0.766 126 S HN 0.487 nan 8.310 nan 0.000 0.528 127 c N 2.465 121.042 118.600 -0.038 0.000 2.700 127 c HA 0.335 4.903 4.570 -0.003 0.000 0.397 127 c C 0.683 174.762 174.090 -0.019 0.000 1.301 127 c CA -0.618 55.688 56.329 -0.037 0.000 2.219 127 c CB -0.742 41.743 42.510 -0.041 0.000 2.699 127 c HN 0.587 nan 8.230 nan 0.000 0.669 128 N N 1.518 120.207 118.700 -0.019 0.000 2.564 128 N HA 0.569 5.307 4.740 -0.003 0.000 0.248 128 N C -0.853 174.653 175.510 -0.007 0.000 0.986 128 N CA -0.342 52.702 53.050 -0.010 0.000 0.921 128 N CB 0.627 39.107 38.487 -0.013 0.000 1.136 128 N HN 0.489 nan 8.380 nan 0.000 0.509 129 L N 0.000 121.223 121.223 0.000 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.842 54.840 0.004 0.000 0.813 129 L CB 0.000 42.066 42.059 0.012 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502