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 1gs3_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM FADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFFRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAFWS EVNLSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.470 175.510 -0.067 0.000 1.280 2 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 2 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 3 L N 4.190 125.385 121.223 -0.046 0.000 2.700 3 L HA 0.117 4.458 4.340 0.001 0.000 0.272 3 L C -1.741 175.109 176.870 -0.034 0.000 1.176 3 L CA -0.293 54.540 54.840 -0.013 0.000 0.961 3 L CB -0.552 41.511 42.059 0.007 0.000 1.249 3 L HN 0.345 nan 8.230 nan 0.000 0.487 4 P HA 0.032 nan 4.420 nan 0.000 0.266 4 P C -0.420 176.830 177.300 -0.084 0.000 1.193 4 P CA -0.194 62.828 63.100 -0.130 0.000 0.770 4 P CB 0.117 31.636 31.700 -0.302 0.000 0.836 5 T N -1.803 112.709 114.554 -0.071 0.000 2.847 5 T HA 0.449 4.799 4.350 0.001 0.000 0.279 5 T C 1.557 176.229 174.700 -0.046 0.000 0.984 5 T CA -0.104 61.987 62.100 -0.016 0.000 0.988 5 T CB 0.647 69.516 68.868 0.001 0.000 1.040 5 T HN 0.396 nan 8.240 nan 0.000 0.528 6 A N 0.648 123.461 122.820 -0.011 0.000 1.884 6 A HA -0.212 4.108 4.320 0.001 0.000 0.219 6 A C 2.427 179.966 177.584 -0.076 0.000 1.197 6 A CA 2.197 54.182 52.037 -0.086 0.000 0.637 6 A CB -1.368 17.550 19.000 -0.137 0.000 0.827 6 A HN 0.946 nan 8.150 nan 0.000 0.450 7 Q N -0.940 118.833 119.800 -0.044 0.000 2.124 7 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 7 Q C 1.985 177.938 176.000 -0.077 0.000 0.977 7 Q CA 1.601 57.375 55.803 -0.048 0.000 0.850 7 Q CB -0.205 28.517 28.738 -0.027 0.000 0.901 7 Q HN 0.797 nan 8.270 nan 0.000 0.429 8 E N -0.071 120.068 120.200 -0.100 0.000 2.150 8 E HA -0.127 4.223 4.350 0.001 0.000 0.193 8 E C 2.000 178.458 176.600 -0.236 0.000 0.985 8 E CA 0.905 57.216 56.400 -0.149 0.000 0.814 8 E CB 0.204 29.812 29.700 -0.154 0.000 0.752 8 E HN 0.121 nan 8.360 nan 0.000 0.466 9 V N 1.205 120.971 119.914 -0.246 0.000 2.379 9 V HA -0.257 3.863 4.120 0.001 0.000 0.245 9 V C 2.183 178.180 176.094 -0.162 0.000 1.044 9 V CA 1.616 63.726 62.300 -0.316 0.000 1.036 9 V CB -0.485 31.222 31.823 -0.193 0.000 0.664 9 V HN 0.256 nan 8.190 nan 0.000 0.453 10 Q N 0.215 119.957 119.800 -0.097 0.000 2.135 10 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 10 Q C 2.341 178.315 176.000 -0.044 0.000 0.981 10 Q CA 1.779 57.554 55.803 -0.047 0.000 0.856 10 Q CB -0.481 28.235 28.738 -0.037 0.000 0.902 10 Q HN 0.737 nan 8.270 nan 0.000 0.425 11 G N 0.743 109.499 108.800 -0.073 0.000 2.394 11 G HA2 -0.167 3.794 3.960 0.001 0.000 0.214 11 G HA3 -0.167 3.794 3.960 0.001 0.000 0.214 11 G C 1.418 176.286 174.900 -0.054 0.000 1.176 11 G CA 0.222 45.286 45.100 -0.059 0.000 0.786 11 G HN 0.147 nan 8.290 nan 0.000 0.533 12 L N 0.002 121.157 121.223 -0.114 0.000 2.042 12 L HA -0.101 4.239 4.340 0.001 0.000 0.210 12 L C 3.123 180.034 176.870 0.068 0.000 1.076 12 L CA 1.230 56.027 54.840 -0.071 0.000 0.749 12 L CB -0.330 41.559 42.059 -0.285 0.000 0.893 12 L HN 0.246 nan 8.230 nan 0.000 0.432 13 M N -0.992 118.656 119.600 0.079 0.000 2.175 13 M HA -0.148 4.332 4.480 0.001 0.000 0.264 13 M C 2.460 178.823 176.300 0.105 0.000 1.063 13 M CA 1.682 57.055 55.300 0.122 0.000 1.119 13 M CB -0.472 32.192 32.600 0.106 0.000 1.377 13 M HN 0.302 nan 8.290 nan 0.000 0.415 14 A N 0.396 123.249 122.820 0.055 0.000 1.969 14 A HA -0.164 4.157 4.320 0.001 0.000 0.218 14 A C 2.095 179.698 177.584 0.032 0.000 1.169 14 A CA 1.690 53.749 52.037 0.036 0.000 0.635 14 A CB -0.537 18.472 19.000 0.016 0.000 0.810 14 A HN 0.405 nan 8.150 nan 0.000 0.445 15 R N -1.175 119.348 120.500 0.038 0.000 2.073 15 R HA -0.190 4.150 4.340 0.001 0.000 0.234 15 R C 1.953 178.271 176.300 0.030 0.000 1.134 15 R CA 2.119 58.233 56.100 0.022 0.000 0.952 15 R CB -1.055 29.257 30.300 0.020 0.000 0.850 15 R HN 0.548 nan 8.270 nan 0.000 0.433 16 Y N 0.506 120.770 120.300 -0.061 0.000 2.114 16 Y HA -0.235 4.315 4.550 0.001 0.000 0.282 16 Y C 1.768 177.608 175.900 -0.101 0.000 1.165 16 Y CA 1.992 60.040 58.100 -0.086 0.000 1.148 16 Y CB -0.143 38.264 38.460 -0.087 0.000 0.972 16 Y HN 0.072 nan 8.280 nan 0.000 0.504 17 I N 0.410 120.944 120.570 -0.060 0.000 2.315 17 I HA -0.227 3.943 4.170 0.001 0.000 0.248 17 I C 2.294 178.315 176.117 -0.159 0.000 1.117 17 I CA 1.557 62.745 61.300 -0.187 0.000 1.404 17 I CB -1.308 36.621 38.000 -0.118 0.000 1.071 17 I HN 0.329 nan 8.210 nan 0.000 0.419 18 E N 1.201 121.342 120.200 -0.098 0.000 2.038 18 E HA -0.191 4.160 4.350 0.001 0.000 0.195 18 E C 2.368 178.903 176.600 -0.108 0.000 1.000 18 E CA 1.308 57.663 56.400 -0.077 0.000 0.803 18 E CB -0.164 29.507 29.700 -0.048 0.000 0.750 18 E HN 0.380 nan 8.360 nan 0.000 0.448 19 L N -0.453 120.681 121.223 -0.148 0.000 1.994 19 L HA -0.190 4.150 4.340 0.001 0.000 0.208 19 L C 2.418 179.165 176.870 -0.205 0.000 1.071 19 L CA 0.951 55.690 54.840 -0.168 0.000 0.745 19 L CB -0.613 41.330 42.059 -0.193 0.000 0.892 19 L HN 0.109 nan 8.230 nan 0.000 0.431 20 V N 0.181 119.905 119.914 -0.315 0.000 2.392 20 V HA -0.333 3.788 4.120 0.001 0.000 0.249 20 V C 2.200 178.220 176.094 -0.123 0.000 1.059 20 V CA 2.178 64.328 62.300 -0.250 0.000 1.051 20 V CB -0.586 31.040 31.823 -0.329 0.000 0.658 20 V HN 0.505 nan 8.190 nan 0.000 0.455 21 D N 0.367 120.699 120.400 -0.112 0.000 2.117 21 D HA -0.144 4.496 4.640 0.001 0.000 0.197 21 D C 1.933 178.205 176.300 -0.047 0.000 0.987 21 D CA 1.707 55.672 54.000 -0.058 0.000 0.829 21 D CB -0.026 40.747 40.800 -0.045 0.000 0.961 21 D HN 0.415 nan 8.370 nan 0.000 0.460 22 V N -3.302 116.578 119.914 -0.058 0.000 3.406 22 V HA 0.388 4.509 4.120 0.001 0.000 0.263 22 V C 1.617 177.684 176.094 -0.044 0.000 1.172 22 V CA 0.762 63.036 62.300 -0.044 0.000 1.140 22 V CB -0.390 31.408 31.823 -0.043 0.000 0.784 22 V HN 0.304 nan 8.190 nan 0.000 0.467 23 G N 0.695 109.461 108.800 -0.058 0.000 2.147 23 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 23 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 23 G C 0.035 174.905 174.900 -0.051 0.000 1.005 23 G CA 0.430 45.502 45.100 -0.048 0.000 0.713 23 G HN 0.674 nan 8.290 nan 0.000 0.515 24 D N 0.583 120.943 120.400 -0.067 0.000 2.455 24 D HA 0.257 4.897 4.640 0.001 0.000 0.234 24 D C 1.938 178.192 176.300 -0.077 0.000 1.224 24 D CA -0.344 53.621 54.000 -0.059 0.000 0.999 24 D CB -0.320 40.446 40.800 -0.057 0.000 1.072 24 D HN 0.387 nan 8.370 nan 0.000 0.514 25 I N 2.045 122.581 120.570 -0.057 0.000 2.208 25 I HA -0.287 3.883 4.170 0.001 0.000 0.245 25 I C 1.992 178.075 176.117 -0.057 0.000 1.097 25 I CA 1.033 62.296 61.300 -0.061 0.000 1.363 25 I CB -0.009 37.986 38.000 -0.007 0.000 1.051 25 I HN 0.348 nan 8.210 nan 0.000 0.413 26 E N 0.938 121.119 120.200 -0.031 0.000 2.110 26 E HA -0.184 4.167 4.350 0.001 0.000 0.193 26 E C 2.326 178.915 176.600 -0.019 0.000 0.988 26 E CA 1.319 57.709 56.400 -0.016 0.000 0.804 26 E CB -0.174 29.521 29.700 -0.007 0.000 0.745 26 E HN 0.511 nan 8.360 nan 0.000 0.458 27 A N 0.786 123.585 122.820 -0.035 0.000 1.930 27 A HA -0.143 4.177 4.320 0.001 0.000 0.217 27 A C 2.140 179.698 177.584 -0.043 0.000 1.175 27 A CA 0.940 52.957 52.037 -0.033 0.000 0.627 27 A CB -0.466 18.508 19.000 -0.043 0.000 0.815 27 A HN 0.134 nan 8.150 nan 0.000 0.443 28 I N -0.386 120.123 120.570 -0.102 0.000 2.142 28 I HA -0.207 3.963 4.170 0.001 0.000 0.240 28 I C 2.302 178.429 176.117 0.016 0.000 1.078 28 I CA 1.210 62.417 61.300 -0.154 0.000 1.343 28 I CB -0.385 37.354 38.000 -0.435 0.000 1.046 28 I HN 0.136 nan 8.210 nan 0.000 0.405 29 V N 0.341 120.248 119.914 -0.012 0.000 2.469 29 V HA -0.314 3.807 4.120 0.001 0.000 0.251 29 V C 2.365 178.591 176.094 0.220 0.000 1.064 29 V CA 1.819 64.190 62.300 0.119 0.000 1.066 29 V CB -0.737 31.109 31.823 0.039 0.000 0.667 29 V HN 0.449 nan 8.190 nan 0.000 0.461 30 Q N -0.675 119.195 119.800 0.117 0.000 2.364 30 Q HA -0.026 4.314 4.340 0.001 0.000 0.207 30 Q C 2.011 178.067 176.000 0.093 0.000 0.970 30 Q CA 1.330 57.187 55.803 0.091 0.000 0.888 30 Q CB -0.257 28.506 28.738 0.042 0.000 0.951 30 Q HN 0.604 nan 8.270 nan 0.000 0.469 31 M N -0.736 118.912 119.600 0.080 0.000 2.492 31 M HA 0.041 4.522 4.480 0.001 0.000 0.262 31 M C -0.434 175.791 176.300 -0.126 0.000 1.090 31 M CA 0.261 55.540 55.300 -0.036 0.000 1.110 31 M CB 0.217 32.748 32.600 -0.116 0.000 1.407 31 M HN 0.016 nan 8.290 nan 0.000 0.470 32 F N 0.235 120.200 119.950 0.026 0.000 2.370 32 F HA 0.476 5.003 4.527 0.000 0.000 0.324 32 F C 0.929 176.725 175.800 -0.007 0.000 1.116 32 F CA -1.269 56.731 58.000 0.001 0.000 1.123 32 F CB 0.379 39.383 39.000 0.007 0.000 1.238 32 F HN -0.092 nan 8.300 nan 0.000 0.536 33 A N 1.280 124.201 122.820 0.169 0.000 2.346 33 A HA 0.127 4.447 4.320 0.001 0.000 0.252 33 A C 1.333 178.951 177.584 0.057 0.000 1.089 33 A CA -0.014 52.070 52.037 0.078 0.000 0.797 33 A CB -0.036 18.997 19.000 0.054 0.000 1.047 33 A HN 0.883 nan 8.150 nan 0.000 0.494 34 D N 0.268 120.671 120.400 0.006 0.000 2.178 34 D HA -0.185 4.455 4.640 0.001 0.000 0.201 34 D C 0.182 176.431 176.300 -0.084 0.000 0.980 34 D CA 1.483 55.470 54.000 -0.022 0.000 0.842 34 D CB -0.168 40.618 40.800 -0.022 0.000 0.948 34 D HN 0.650 nan 8.370 nan 0.000 0.472 35 D N 0.522 120.866 120.400 -0.093 0.000 2.463 35 D HA 0.266 4.907 4.640 0.001 0.000 0.224 35 D C 0.523 176.642 176.300 -0.303 0.000 1.174 35 D CA -0.506 53.359 54.000 -0.225 0.000 0.829 35 D CB -0.072 40.727 40.800 -0.002 0.000 0.993 35 D HN 0.218 nan 8.370 nan 0.000 0.497 36 A N 0.952 123.675 122.820 -0.161 0.000 2.492 36 A HA 0.451 4.771 4.320 0.001 0.000 0.236 36 A C 0.688 178.203 177.584 -0.114 0.000 1.078 36 A CA 0.269 52.276 52.037 -0.050 0.000 0.773 36 A CB 0.037 19.110 19.000 0.122 0.000 1.023 36 A HN 0.389 nan 8.150 nan 0.000 0.504 37 T N -1.417 113.146 114.554 0.015 0.000 2.848 37 T HA 0.609 4.959 4.350 0.001 0.000 0.285 37 T C -0.790 173.910 174.700 -0.001 0.000 0.995 37 T CA -0.677 61.442 62.100 0.032 0.000 0.970 37 T CB 1.177 70.113 68.868 0.113 0.000 0.976 37 T HN 0.664 nan 8.240 nan 0.000 0.441 38 V N 2.804 122.674 119.914 -0.074 0.000 2.540 38 V HA 0.504 4.624 4.120 0.001 0.000 0.302 38 V C -0.350 175.652 176.094 -0.153 0.000 1.035 38 V CA -0.792 61.441 62.300 -0.111 0.000 0.873 38 V CB 1.794 33.472 31.823 -0.242 0.000 0.992 38 V HN 1.007 nan 8.190 nan 0.000 0.428 39 E N 3.864 123.997 120.200 -0.112 0.000 2.149 39 E HA 0.395 4.746 4.350 0.001 0.000 0.255 39 E C -0.925 175.594 176.600 -0.136 0.000 0.888 39 E CA -0.406 55.911 56.400 -0.139 0.000 0.742 39 E CB 1.166 30.813 29.700 -0.088 0.000 1.164 39 E HN 0.493 nan 8.360 nan 0.000 0.422 40 N N 4.020 122.605 118.700 -0.191 0.000 2.558 40 N HA 0.261 5.002 4.740 0.001 0.000 0.285 40 N C -2.747 172.735 175.510 -0.047 0.000 1.112 40 N CA -1.666 51.345 53.050 -0.065 0.000 0.857 40 N CB 1.655 40.074 38.487 -0.112 0.000 1.376 40 N HN 0.242 nan 8.380 nan 0.000 0.526 41 P HA 0.261 nan 4.420 nan 0.000 0.278 41 P C -0.297 176.779 177.300 -0.373 0.000 1.266 41 P CA -0.503 62.309 63.100 -0.479 0.000 0.807 41 P CB 0.936 31.839 31.700 -1.329 0.000 1.094 42 F N 0.593 120.211 119.950 -0.553 0.000 2.578 42 F HA 0.330 4.858 4.527 0.000 0.000 0.376 42 F C 1.404 176.963 175.800 -0.402 0.000 1.085 42 F CA 2.114 59.788 58.000 -0.544 0.000 1.260 42 F CB -0.095 38.334 39.000 -0.951 0.000 1.095 42 F HN 0.731 nan 8.300 nan 0.000 0.573 43 G N 3.341 111.525 108.800 -1.027 0.000 2.307 43 G HA2 -0.222 3.738 3.960 0.001 0.000 0.210 43 G HA3 -0.222 3.738 3.960 0.001 0.000 0.210 43 G C 0.054 174.679 174.900 -0.458 0.000 1.005 43 G CA -0.047 44.611 45.100 -0.736 0.000 0.634 43 G HN 0.737 nan 8.290 nan 0.000 0.496 44 Q N 2.081 121.650 119.800 -0.385 0.000 2.317 44 Q HA 0.574 4.914 4.340 0.001 0.000 0.229 44 Q C -2.048 173.806 176.000 -0.243 0.000 0.984 44 Q CA -1.674 53.969 55.803 -0.267 0.000 0.911 44 Q CB 0.846 29.448 28.738 -0.227 0.000 1.217 44 Q HN 0.338 nan 8.270 nan 0.000 0.501 45 P HA 0.125 nan 4.420 nan 0.000 0.271 45 P C -2.525 174.688 177.300 -0.145 0.000 1.216 45 P CA -0.972 62.038 63.100 -0.150 0.000 0.771 45 P CB 0.145 31.778 31.700 -0.111 0.000 0.864 46 P HA 0.199 nan 4.420 nan 0.000 0.272 46 P C 0.021 177.268 177.300 -0.088 0.000 1.223 46 P CA -0.194 62.836 63.100 -0.116 0.000 0.784 46 P CB 0.818 32.471 31.700 -0.079 0.000 0.923 47 I N -0.833 119.671 120.570 -0.111 0.000 2.498 47 I HA 0.595 4.766 4.170 0.001 0.000 0.301 47 I C -0.491 175.618 176.117 -0.012 0.000 0.984 47 I CA -0.884 60.368 61.300 -0.080 0.000 1.204 47 I CB 1.490 39.395 38.000 -0.158 0.000 1.362 47 I HN 0.366 nan 8.210 nan 0.000 0.471 48 H N 3.196 122.218 119.070 -0.080 0.000 2.667 48 H HA 0.700 5.256 4.556 0.001 0.000 0.353 48 H C -0.207 175.094 175.328 -0.044 0.000 1.072 48 H CA 0.624 56.637 56.048 -0.058 0.000 1.214 48 H CB 1.660 31.397 29.762 -0.042 0.000 1.600 48 H HN 1.241 nan 8.280 nan 0.000 0.527 49 G N 3.160 111.601 108.800 -0.599 0.000 2.705 49 G HA2 -0.210 3.751 3.960 0.001 0.000 0.686 49 G HA3 -0.210 3.751 3.960 0.001 0.000 0.686 49 G C 0.446 175.236 174.900 -0.182 0.000 1.285 49 G CA -0.152 44.719 45.100 -0.381 0.000 0.800 49 G HN 0.788 nan 8.290 nan 0.000 0.611 50 R N 0.217 120.646 120.500 -0.120 0.000 2.127 50 R HA -0.114 4.226 4.340 0.001 0.000 0.238 50 R C 2.472 178.754 176.300 -0.031 0.000 1.134 50 R CA 1.897 57.958 56.100 -0.065 0.000 0.975 50 R CB -0.120 30.170 30.300 -0.017 0.000 0.865 50 R HN 0.786 nan 8.270 nan 0.000 0.447 51 E N 1.031 121.218 120.200 -0.022 0.000 2.031 51 E HA -0.266 4.085 4.350 0.001 0.000 0.193 51 E C 1.888 178.496 176.600 0.013 0.000 0.994 51 E CA 1.423 57.825 56.400 0.004 0.000 0.800 51 E CB 0.072 29.777 29.700 0.008 0.000 0.752 51 E HN 0.365 nan 8.360 nan 0.000 0.447 52 Q N 0.070 119.870 119.800 -0.001 0.000 2.124 52 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 52 Q C 2.326 178.343 176.000 0.029 0.000 0.977 52 Q CA 1.472 57.282 55.803 0.011 0.000 0.850 52 Q CB -0.062 28.674 28.738 -0.004 0.000 0.901 52 Q HN 0.447 nan 8.270 nan 0.000 0.429 53 I N 0.259 120.821 120.570 -0.014 0.000 2.252 53 I HA -0.260 3.911 4.170 0.001 0.000 0.245 53 I C 2.398 178.669 176.117 0.258 0.000 1.102 53 I CA 0.880 62.196 61.300 0.028 0.000 1.385 53 I CB -0.433 37.437 38.000 -0.216 0.000 1.064 53 I HN 0.161 nan 8.210 nan 0.000 0.414 54 A N 0.974 123.884 122.820 0.150 0.000 1.877 54 A HA -0.179 4.141 4.320 0.001 0.000 0.216 54 A C 2.589 180.275 177.584 0.171 0.000 1.186 54 A CA 1.913 54.052 52.037 0.170 0.000 0.620 54 A CB -0.909 18.139 19.000 0.080 0.000 0.822 54 A HN 0.422 nan 8.150 nan 0.000 0.443 55 A N -0.832 122.059 122.820 0.118 0.000 1.892 55 A HA -0.143 4.177 4.320 0.001 0.000 0.218 55 A C 2.079 179.723 177.584 0.100 0.000 1.188 55 A CA 1.886 53.976 52.037 0.088 0.000 0.631 55 A CB -0.875 18.166 19.000 0.068 0.000 0.822 55 A HN 0.826 nan 8.150 nan 0.000 0.447 56 F N -0.336 119.593 119.950 -0.035 0.000 2.069 56 F HA -0.190 4.337 4.527 0.001 0.000 0.298 56 F C 1.937 177.648 175.800 -0.149 0.000 1.113 56 F CA 1.959 59.877 58.000 -0.136 0.000 1.214 56 F CB -0.569 38.270 39.000 -0.268 0.000 0.978 56 F HN 0.202 nan 8.300 nan 0.000 0.474 57 F N 0.309 120.200 119.950 -0.099 0.000 2.186 57 F HA -0.086 4.441 4.527 0.001 0.000 0.299 57 F C 2.705 178.392 175.800 -0.189 0.000 1.090 57 F CA 1.593 59.467 58.000 -0.210 0.000 1.307 57 F CB -0.627 38.376 39.000 0.005 0.000 1.019 57 F HN -0.118 nan 8.300 nan 0.000 0.489 58 R N 0.273 120.813 120.500 0.066 0.000 2.081 58 R HA -0.216 4.124 4.340 0.001 0.000 0.235 58 R C 2.245 178.512 176.300 -0.056 0.000 1.131 58 R CA 1.564 57.672 56.100 0.015 0.000 0.960 58 R CB -0.275 30.042 30.300 0.028 0.000 0.856 58 R HN 0.213 nan 8.270 nan 0.000 0.436 59 Q N -0.711 119.023 119.800 -0.110 0.000 2.119 59 Q HA -0.059 4.281 4.340 0.001 0.000 0.201 59 Q C 1.749 177.628 176.000 -0.202 0.000 0.972 59 Q CA 2.041 57.761 55.803 -0.137 0.000 0.847 59 Q CB -0.323 28.331 28.738 -0.139 0.000 0.903 59 Q HN 0.450 nan 8.270 nan 0.000 0.433 60 G N -0.674 107.916 108.800 -0.349 0.000 2.396 60 G HA2 0.079 4.040 3.960 0.001 0.000 0.214 60 G HA3 0.079 4.040 3.960 0.001 0.000 0.214 60 G C 0.173 174.960 174.900 -0.188 0.000 1.166 60 G CA 0.299 45.186 45.100 -0.355 0.000 0.793 60 G HN 0.201 nan 8.290 nan 0.000 0.533 66 V N 4.537 124.448 119.914 -0.006 0.000 2.612 66 V HA 0.544 4.664 4.120 0.001 0.000 0.301 66 V C -0.649 175.444 176.094 -0.001 0.000 1.059 66 V CA -0.804 61.492 62.300 -0.007 0.000 0.886 66 V CB 1.759 33.571 31.823 -0.018 0.000 1.007 66 V HN 0.703 nan 8.190 nan 0.000 0.426 67 R N 3.669 124.174 120.500 0.008 0.000 2.711 67 R HA 0.980 5.320 4.340 0.001 0.000 0.284 67 R C -0.700 175.620 176.300 0.034 0.000 0.968 67 R CA -0.643 55.465 56.100 0.013 0.000 0.924 67 R CB 2.457 32.764 30.300 0.013 0.000 1.162 67 R HN 0.727 nan 8.270 nan 0.000 0.465 68 A N 1.275 124.117 122.820 0.037 0.000 2.515 68 A HA 0.824 5.144 4.320 0.001 0.000 0.296 68 A C -1.023 176.604 177.584 0.072 0.000 1.094 68 A CA -0.630 51.458 52.037 0.085 0.000 0.718 68 A CB 1.576 20.619 19.000 0.071 0.000 1.307 68 A HN 1.155 nan 8.150 nan 0.000 0.408 69 C N -0.009 119.370 119.300 0.133 0.000 3.199 69 C HA 0.590 5.050 4.460 0.001 0.000 0.392 69 C C -0.694 174.397 174.990 0.168 0.000 1.050 69 C CA -0.980 58.100 59.018 0.103 0.000 1.222 69 C CB -0.544 27.240 27.740 0.073 0.000 1.595 69 C HN 0.951 nan 8.230 nan 0.000 0.560 70 L N 2.875 124.175 121.223 0.130 0.000 2.540 70 L HA 0.278 4.618 4.340 0.001 0.000 0.276 70 L C 1.711 178.661 176.870 0.133 0.000 1.212 70 L CA 0.998 55.935 54.840 0.161 0.000 0.893 70 L CB 1.041 43.160 42.059 0.100 0.000 1.138 70 L HN 1.045 nan 8.230 nan 0.000 0.491 71 T N -1.611 113.030 114.554 0.145 0.000 3.054 71 T HA 0.401 4.752 4.350 0.001 0.000 0.255 71 T C 0.475 175.216 174.700 0.069 0.000 1.035 71 T CA 0.124 62.278 62.100 0.091 0.000 0.941 71 T CB 0.473 69.386 68.868 0.075 0.000 1.026 71 T HN 0.742 nan 8.240 nan 0.000 0.533 72 G N 1.693 110.539 108.800 0.078 0.000 2.576 72 G HA2 0.599 4.560 3.960 0.001 0.000 0.290 72 G HA3 0.599 4.560 3.960 0.001 0.000 0.290 72 G C -3.272 171.663 174.900 0.058 0.000 1.442 72 G CA -1.220 43.913 45.100 0.056 0.000 0.792 72 G HN 0.017 nan 8.290 nan 0.000 0.491 73 P HA 0.356 nan 4.420 nan 0.000 0.273 73 P C -0.212 177.112 177.300 0.041 0.000 1.250 73 P CA -0.258 62.863 63.100 0.035 0.000 0.793 73 P CB 1.208 32.920 31.700 0.020 0.000 1.011 74 V N 2.395 122.329 119.914 0.034 0.000 2.432 74 V HA 0.188 4.308 4.120 0.001 0.000 0.271 74 V C 0.877 176.979 176.094 0.014 0.000 1.046 74 V CA -0.213 62.109 62.300 0.036 0.000 0.945 74 V CB -0.018 31.824 31.823 0.032 0.000 0.992 74 V HN 0.453 nan 8.190 nan 0.000 0.471 75 R N 3.454 123.962 120.500 0.013 0.000 2.308 75 R HA 0.737 5.077 4.340 0.001 0.000 0.305 75 R C -0.030 176.258 176.300 -0.020 0.000 1.053 75 R CA 0.180 56.274 56.100 -0.010 0.000 0.957 75 R CB 1.241 31.533 30.300 -0.013 0.000 1.022 75 R HN 0.915 nan 8.270 nan 0.000 0.461 76 A N 1.236 124.022 122.820 -0.056 0.000 2.498 76 A HA 0.690 5.010 4.320 0.001 0.000 0.298 76 A C -0.559 176.928 177.584 -0.161 0.000 1.075 76 A CA -0.601 51.388 52.037 -0.080 0.000 0.714 76 A CB 1.503 20.451 19.000 -0.087 0.000 1.299 76 A HN 0.759 nan 8.150 nan 0.000 0.407 77 S N -0.114 115.491 115.700 -0.159 0.000 2.776 77 S HA 0.562 5.032 4.470 0.001 0.000 0.306 77 S C 0.067 174.471 174.600 -0.327 0.000 1.114 77 S CA -0.516 57.542 58.200 -0.235 0.000 0.973 77 S CB 0.543 63.695 63.200 -0.080 0.000 1.250 77 S HN 0.682 nan 8.310 nan 0.000 0.549 78 H N 0.595 119.668 119.070 0.006 0.000 2.594 78 H HA 0.291 4.847 4.556 0.001 0.000 0.279 78 H C 0.268 175.600 175.328 0.006 0.000 1.042 78 H CA 0.291 56.339 56.048 0.000 0.000 1.177 78 H CB -0.384 29.376 29.762 -0.003 0.000 1.524 78 H HN 0.825 nan 8.280 nan 0.000 0.537 79 N N -0.738 118.015 118.700 0.089 0.000 2.338 79 N HA 0.194 4.935 4.740 0.001 0.000 0.251 79 N C 0.697 176.249 175.510 0.071 0.000 1.199 79 N CA 0.115 53.209 53.050 0.073 0.000 0.879 79 N CB 1.030 39.554 38.487 0.063 0.000 1.159 79 N HN 0.063 nan 8.380 nan 0.000 0.514 80 G N 0.186 109.027 108.800 0.069 0.000 2.182 80 G HA2 -0.259 3.701 3.960 0.001 0.000 0.248 80 G HA3 -0.259 3.701 3.960 0.001 0.000 0.248 80 G C -0.220 174.796 174.900 0.194 0.000 1.042 80 G CA -0.078 45.091 45.100 0.115 0.000 0.775 80 G HN 0.471 nan 8.290 nan 0.000 0.501 81 C N -0.660 118.712 119.300 0.120 0.000 2.614 81 C HA 1.001 5.462 4.460 0.001 0.000 0.320 81 C C 0.774 175.822 174.990 0.097 0.000 1.200 81 C CA 0.304 59.392 59.018 0.117 0.000 1.700 81 C CB 1.499 29.273 27.740 0.056 0.000 2.275 81 C HN 1.246 nan 8.230 nan 0.000 0.492 82 G N 0.413 109.280 108.800 0.111 0.000 2.704 82 G HA2 0.838 4.798 3.960 0.001 0.000 0.293 82 G HA3 0.838 4.798 3.960 0.001 0.000 0.293 82 G C -1.847 173.092 174.900 0.065 0.000 1.421 82 G CA -0.119 45.031 45.100 0.084 0.000 0.870 82 G HN 1.225 nan 8.290 nan 0.000 0.492 83 A N 0.798 123.648 122.820 0.051 0.000 2.455 83 A HA 0.864 5.185 4.320 0.001 0.000 0.300 83 A C -0.419 177.215 177.584 0.083 0.000 1.040 83 A CA -0.550 51.522 52.037 0.058 0.000 0.697 83 A CB 1.474 20.477 19.000 0.005 0.000 1.265 83 A HN 1.651 nan 8.150 nan 0.000 0.407 84 M N 1.734 121.424 119.600 0.150 0.000 2.501 84 M HA 0.765 5.245 4.480 0.001 0.000 0.293 84 M C -3.137 173.337 176.300 0.290 0.000 1.192 84 M CA -1.894 53.522 55.300 0.192 0.000 0.886 84 M CB 2.987 35.703 32.600 0.193 0.000 1.710 84 M HN 0.328 nan 8.290 nan 0.000 0.457 85 P HA 0.587 nan 4.420 nan 0.000 0.300 85 P C -1.766 175.714 177.300 0.299 0.000 1.326 85 P CA -0.140 63.066 63.100 0.176 0.000 0.844 85 P CB 0.778 32.530 31.700 0.085 0.000 0.992 86 F N 0.132 120.126 119.950 0.073 0.000 2.693 86 F HA 0.689 5.217 4.527 0.001 0.000 0.309 86 F C -1.307 174.523 175.800 0.050 0.000 1.129 86 F CA -1.449 56.590 58.000 0.066 0.000 0.948 86 F CB 1.686 40.739 39.000 0.089 0.000 1.315 86 F HN 0.242 nan 8.300 nan 0.000 0.447 87 R N 1.909 122.510 120.500 0.169 0.000 2.514 87 R HA 0.828 5.169 4.340 0.001 0.000 0.301 87 R C -2.185 174.198 176.300 0.138 0.000 0.962 87 R CA -0.775 55.351 56.100 0.044 0.000 0.882 87 R CB 2.114 32.435 30.300 0.036 0.000 1.143 87 R HN 0.738 nan 8.270 nan 0.000 0.452 88 V N 3.876 123.813 119.914 0.038 0.000 2.384 88 V HA 0.326 4.446 4.120 0.001 0.000 0.287 88 V C -0.363 175.727 176.094 -0.007 0.000 1.020 88 V CA -0.645 61.686 62.300 0.052 0.000 0.850 88 V CB 1.450 33.277 31.823 0.007 0.000 0.987 88 V HN 0.837 nan 8.190 nan 0.000 0.436 89 E N 6.082 126.289 120.200 0.012 0.000 2.191 89 E HA 0.756 5.106 4.350 0.001 0.000 0.274 89 E C -0.432 176.167 176.600 -0.002 0.000 0.948 89 E CA -0.560 55.843 56.400 0.003 0.000 0.802 89 E CB 2.091 31.800 29.700 0.015 0.000 1.137 89 E HN 0.693 nan 8.360 nan 0.000 0.397 90 M N -0.625 118.977 119.600 0.003 0.000 3.385 90 M HA 0.508 4.988 4.480 0.001 0.000 0.286 90 M C -1.612 174.715 176.300 0.045 0.000 1.381 90 M CA -0.896 54.411 55.300 0.012 0.000 0.813 90 M CB 1.073 33.665 32.600 -0.014 0.000 1.731 90 M HN 0.193 nan 8.290 nan 0.000 0.460 91 V N 1.629 121.583 119.914 0.067 0.000 2.443 91 V HA 0.273 4.393 4.120 0.001 0.000 0.272 91 V C -1.691 174.509 176.094 0.178 0.000 1.002 91 V CA -0.183 62.176 62.300 0.097 0.000 0.840 91 V CB 1.078 32.937 31.823 0.059 0.000 1.042 91 V HN 0.780 nan 8.190 nan 0.000 0.446 92 W N 5.128 126.417 121.300 -0.018 0.000 2.311 92 W HA 0.374 5.035 4.660 0.000 0.000 0.310 92 W C 0.798 177.312 176.519 -0.009 0.000 1.274 92 W CA -0.868 56.468 57.345 -0.015 0.000 1.215 92 W CB -0.007 29.445 29.460 -0.013 0.000 1.227 92 W HN 0.784 nan 8.180 nan 0.000 0.523 93 N N 4.291 123.069 118.700 0.130 0.000 2.698 93 N HA -0.195 4.545 4.740 0.001 0.000 0.258 93 N C 1.051 176.498 175.510 -0.105 0.000 0.978 93 N CA 2.135 55.123 53.050 -0.102 0.000 0.777 93 N CB -1.009 37.247 38.487 -0.386 0.000 0.907 93 N HN 0.991 nan 8.380 nan 0.000 0.543 94 G N -1.336 107.453 108.800 -0.019 0.000 2.304 94 G HA2 -0.404 3.556 3.960 0.001 0.000 0.252 94 G HA3 -0.404 3.556 3.960 0.001 0.000 0.252 94 G C 0.058 174.946 174.900 -0.019 0.000 1.014 94 G CA 0.556 45.642 45.100 -0.022 0.000 0.619 94 G HN 0.669 nan 8.290 nan 0.000 0.525 95 Q N 2.108 121.887 119.800 -0.034 0.000 2.256 95 Q HA 0.527 4.867 4.340 0.001 0.000 0.254 95 Q C -2.325 173.707 176.000 0.054 0.000 0.916 95 Q CA -2.154 53.641 55.803 -0.013 0.000 0.932 95 Q CB 1.928 30.627 28.738 -0.065 0.000 1.207 95 Q HN 0.321 nan 8.270 nan 0.000 0.426 96 P HA 0.143 nan 4.420 nan 0.000 0.280 96 P C -0.971 176.368 177.300 0.065 0.000 1.244 96 P CA -0.271 62.861 63.100 0.053 0.000 0.784 96 P CB 0.616 32.335 31.700 0.031 0.000 0.913 97 C N 0.388 119.730 119.300 0.070 0.000 3.285 97 C HA 0.913 5.374 4.460 0.001 0.000 0.325 97 C C -0.764 174.244 174.990 0.030 0.000 1.304 97 C CA -1.032 58.025 59.018 0.065 0.000 1.319 97 C CB 1.295 29.104 27.740 0.115 0.000 1.640 97 C HN 0.686 nan 8.230 nan 0.000 0.477 98 A N 0.983 123.812 122.820 0.015 0.000 2.374 98 A HA 0.901 5.221 4.320 0.001 0.000 0.317 98 A C -1.445 176.114 177.584 -0.042 0.000 1.094 98 A CA -0.469 51.560 52.037 -0.013 0.000 0.765 98 A CB 1.429 20.428 19.000 -0.002 0.000 1.268 98 A HN 1.641 nan 8.150 nan 0.000 0.438 99 L N 1.465 122.632 121.223 -0.094 0.000 2.362 99 L HA 0.549 4.890 4.340 0.001 0.000 0.275 99 L C -1.435 175.338 176.870 -0.163 0.000 0.998 99 L CA -0.289 54.458 54.840 -0.154 0.000 0.820 99 L CB 1.908 43.774 42.059 -0.321 0.000 1.270 99 L HN 0.629 nan 8.230 nan 0.000 0.415 100 D N 4.524 124.854 120.400 -0.116 0.000 2.274 100 D HA 0.503 5.143 4.640 0.001 0.000 0.239 100 D C -0.687 175.506 176.300 -0.179 0.000 1.104 100 D CA 0.104 54.023 54.000 -0.135 0.000 0.840 100 D CB 2.064 42.832 40.800 -0.053 0.000 1.100 100 D HN 0.269 nan 8.370 nan 0.000 0.477 101 V N 2.894 122.554 119.914 -0.424 0.000 2.962 101 V HA 0.526 4.647 4.120 0.001 0.000 0.313 101 V C 0.053 175.851 176.094 -0.492 0.000 1.099 101 V CA -0.846 61.183 62.300 -0.451 0.000 0.971 101 V CB 2.687 34.070 31.823 -0.734 0.000 1.028 101 V HN 0.391 nan 8.190 nan 0.000 0.430 102 I N 1.938 122.468 120.570 -0.067 0.000 2.466 102 I HA 0.447 4.617 4.170 0.001 0.000 0.289 102 I C -1.316 175.003 176.117 0.337 0.000 1.026 102 I CA -0.352 61.010 61.300 0.102 0.000 1.078 102 I CB 2.089 40.123 38.000 0.058 0.000 1.249 102 I HN 0.582 nan 8.210 nan 0.000 0.429 103 D N 5.287 125.968 120.400 0.470 0.000 2.168 103 D HA 0.490 5.131 4.640 0.001 0.000 0.246 103 D C -0.839 175.615 176.300 0.257 0.000 1.050 103 D CA -0.019 54.242 54.000 0.434 0.000 0.857 103 D CB 2.496 43.579 40.800 0.472 0.000 1.169 103 D HN -0.003 nan 8.370 nan 0.000 0.453 104 V N 3.852 123.905 119.914 0.231 0.000 2.376 104 V HA 0.436 4.557 4.120 0.001 0.000 0.287 104 V C -0.131 175.995 176.094 0.054 0.000 1.015 104 V CA -0.537 61.843 62.300 0.134 0.000 0.834 104 V CB 0.991 32.913 31.823 0.166 0.000 1.001 104 V HN 0.447 nan 8.190 nan 0.000 0.428 105 M N 4.439 124.020 119.600 -0.032 0.000 2.598 105 M HA 0.677 5.157 4.480 0.001 0.000 0.317 105 M C -0.446 175.743 176.300 -0.185 0.000 1.179 105 M CA -0.666 54.520 55.300 -0.190 0.000 0.936 105 M CB 2.726 35.059 32.600 -0.444 0.000 1.713 105 M HN 0.483 nan 8.290 nan 0.000 0.460 106 R N 1.368 121.715 120.500 -0.255 0.000 2.513 106 R HA 0.621 4.961 4.340 0.001 0.000 0.301 106 R C -1.866 174.283 176.300 -0.251 0.000 0.968 106 R CA -0.346 55.679 56.100 -0.125 0.000 0.872 106 R CB 1.232 31.515 30.300 -0.028 0.000 1.177 106 R HN 0.549 nan 8.270 nan 0.000 0.444 107 F N 1.969 121.909 119.950 -0.016 0.000 2.380 107 F HA 0.246 4.773 4.527 0.001 0.000 0.321 107 F C 0.852 176.660 175.800 0.014 0.000 1.103 107 F CA -0.097 57.894 58.000 -0.016 0.000 1.067 107 F CB 0.877 39.858 39.000 -0.032 0.000 1.265 107 F HN 0.601 nan 8.300 nan 0.000 0.517 108 D N -0.442 120.091 120.400 0.222 0.000 2.487 108 D HA 0.112 4.752 4.640 0.001 0.000 0.262 108 D C 0.560 176.947 176.300 0.146 0.000 1.130 108 D CA -0.600 53.503 54.000 0.172 0.000 1.038 108 D CB 0.220 41.134 40.800 0.189 0.000 1.142 108 D HN 0.549 nan 8.370 nan 0.000 0.575 109 E N -0.418 119.830 120.200 0.080 0.000 2.533 109 E HA -0.204 4.147 4.350 0.001 0.000 0.203 109 E C -0.021 176.387 176.600 -0.320 0.000 1.101 109 E CA 0.935 57.270 56.400 -0.109 0.000 0.894 109 E CB -0.739 28.856 29.700 -0.176 0.000 0.843 109 E HN 0.600 nan 8.360 nan 0.000 0.552 110 H N -0.989 118.112 119.070 0.053 0.000 3.058 110 H HA 0.361 4.917 4.556 0.001 0.000 0.266 110 H C 1.058 176.415 175.328 0.049 0.000 1.135 110 H CA 0.211 56.285 56.048 0.043 0.000 1.174 110 H CB 1.446 31.233 29.762 0.042 0.000 1.581 110 H HN 0.293 nan 8.280 nan 0.000 0.553 111 G N 1.189 110.083 108.800 0.156 0.000 2.136 111 G HA2 -0.296 3.665 3.960 0.001 0.000 0.242 111 G HA3 -0.296 3.665 3.960 0.001 0.000 0.242 111 G C 0.088 175.154 174.900 0.277 0.000 0.989 111 G CA -0.255 44.925 45.100 0.134 0.000 0.682 111 G HN 0.319 nan 8.290 nan 0.000 0.522 112 R N -0.579 120.085 120.500 0.274 0.000 2.540 112 R HA 0.589 4.929 4.340 0.001 0.000 0.287 112 R C 0.643 176.984 176.300 0.069 0.000 0.980 112 R CA -1.006 55.199 56.100 0.175 0.000 0.966 112 R CB 1.258 31.624 30.300 0.109 0.000 1.106 112 R HN 0.250 nan 8.270 nan 0.000 0.480 113 I N 2.559 122.998 120.570 -0.218 0.000 2.587 113 I HA -0.133 4.037 4.170 0.001 0.000 0.284 113 I C 1.653 177.675 176.117 -0.158 0.000 1.134 113 I CA 0.620 61.602 61.300 -0.531 0.000 1.410 113 I CB 0.638 38.138 38.000 -0.833 0.000 1.392 113 I HN 0.642 nan 8.210 nan 0.000 0.545 114 Q N 3.791 123.510 119.800 -0.134 0.000 2.259 114 Q HA 0.028 4.368 4.340 0.001 0.000 0.201 114 Q C 0.470 176.481 176.000 0.018 0.000 0.938 114 Q CA 0.737 56.537 55.803 -0.005 0.000 0.872 114 Q CB 0.752 29.500 28.738 0.016 0.000 0.971 114 Q HN 0.732 nan 8.270 nan 0.000 0.494 115 T N -0.012 114.524 114.554 -0.029 0.000 2.956 115 T HA 0.498 4.848 4.350 0.001 0.000 0.312 115 T C -1.672 173.017 174.700 -0.019 0.000 1.151 115 T CA -0.677 61.431 62.100 0.013 0.000 1.024 115 T CB 1.560 70.443 68.868 0.025 0.000 1.140 115 T HN 0.155 nan 8.240 nan 0.000 0.473 116 M N 3.651 123.274 119.600 0.038 0.000 2.378 116 M HA 0.480 4.960 4.480 0.001 0.000 0.289 116 M C -1.982 174.358 176.300 0.068 0.000 1.136 116 M CA -0.393 54.931 55.300 0.041 0.000 0.917 116 M CB 2.282 34.950 32.600 0.114 0.000 1.669 116 M HN 0.812 nan 8.290 nan 0.000 0.461 117 Q N 2.461 122.318 119.800 0.094 0.000 2.323 117 Q HA 0.763 5.103 4.340 0.001 0.000 0.271 117 Q C -1.115 174.952 176.000 0.113 0.000 1.048 117 Q CA -0.716 55.129 55.803 0.070 0.000 0.792 117 Q CB 2.598 31.372 28.738 0.060 0.000 1.280 117 Q HN 0.763 nan 8.270 nan 0.000 0.441 118 A N 2.667 125.519 122.820 0.054 0.000 2.271 118 A HA 0.711 5.031 4.320 0.001 0.000 0.317 118 A C -1.264 176.350 177.584 0.050 0.000 1.245 118 A CA -0.400 51.778 52.037 0.236 0.000 0.857 118 A CB 0.255 19.503 19.000 0.413 0.000 1.175 118 A HN 0.600 nan 8.150 nan 0.000 0.512 119 F N 4.490 124.558 119.950 0.196 0.000 2.385 119 F HA 0.688 5.215 4.527 0.000 0.000 0.360 119 F C 0.219 176.154 175.800 0.225 0.000 1.122 119 F CA -0.036 58.023 58.000 0.099 0.000 1.090 119 F CB 0.936 39.936 39.000 -0.001 0.000 1.150 119 F HN 0.742 nan 8.300 nan 0.000 0.472 120 W N 1.673 123.045 121.300 0.120 0.000 3.235 120 W HA 0.515 5.175 4.660 0.001 0.000 0.318 120 W C -1.765 174.779 176.519 0.041 0.000 1.124 120 W CA -0.958 56.422 57.345 0.057 0.000 1.110 120 W CB 0.530 29.995 29.460 0.008 0.000 1.415 120 W HN 0.625 nan 8.180 nan 0.000 0.563 121 S N -0.405 115.466 115.700 0.286 0.000 2.757 121 S HA 0.366 4.837 4.470 0.001 0.000 0.285 121 S C 0.231 175.008 174.600 0.295 0.000 1.196 121 S CA -0.213 58.042 58.200 0.092 0.000 0.856 121 S CB 2.225 65.411 63.200 -0.023 0.000 1.212 121 S HN 0.448 nan 8.310 nan 0.000 0.516 122 E N 0.888 121.195 120.200 0.179 0.000 2.160 122 E HA -0.105 4.246 4.350 0.001 0.000 0.195 122 E C 1.892 178.573 176.600 0.136 0.000 0.991 122 E CA 1.595 58.097 56.400 0.171 0.000 0.810 122 E CB -0.757 29.013 29.700 0.117 0.000 0.742 122 E HN 0.684 nan 8.360 nan 0.000 0.466 123 V N -1.072 118.909 119.914 0.111 0.000 3.026 123 V HA -0.169 3.951 4.120 0.001 0.000 0.265 123 V C 0.843 176.991 176.094 0.090 0.000 1.121 123 V CA 1.843 64.195 62.300 0.087 0.000 1.142 123 V CB -0.625 31.239 31.823 0.068 0.000 0.730 123 V HN 0.153 nan 8.190 nan 0.000 0.503 124 N N -0.028 118.746 118.700 0.123 0.000 2.205 124 N HA 0.336 5.076 4.740 0.001 0.000 0.201 124 N C 0.333 175.885 175.510 0.071 0.000 1.128 124 N CA -0.119 52.990 53.050 0.098 0.000 0.867 124 N CB 0.606 39.172 38.487 0.132 0.000 0.996 124 N HN 0.498 nan 8.380 nan 0.000 0.503 125 L N 1.745 123.023 121.223 0.091 0.000 2.295 125 L HA 0.296 4.637 4.340 0.001 0.000 0.288 125 L C -0.740 176.167 176.870 0.061 0.000 1.079 125 L CA -0.146 54.731 54.840 0.062 0.000 0.830 125 L CB 0.350 42.465 42.059 0.093 0.000 1.200 125 L HN -0.030 nan 8.230 nan 0.000 0.438 126 S N 4.542 120.267 115.700 0.041 0.000 2.423 126 S HA 0.349 4.819 4.470 0.001 0.000 0.317 126 S C -0.145 174.486 174.600 0.051 0.000 1.065 126 S CA -0.448 57.778 58.200 0.043 0.000 1.111 126 S CB 1.471 64.689 63.200 0.029 0.000 0.968 126 S HN 0.512 nan 8.310 nan 0.000 0.474 127 V N 0.000 119.954 119.914 0.067 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.345 62.300 0.075 0.000 1.235 127 V CB 0.000 31.893 31.823 0.116 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556