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 1ea2_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARFIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS 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 0.000 175.494 175.510 -0.027 0.000 1.280 2 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 3 L N 2.525 123.728 121.223 -0.033 0.000 2.597 3 L HA 0.350 4.690 4.340 0.001 0.000 0.271 3 L C -1.589 175.258 176.870 -0.039 0.000 1.157 3 L CA -1.282 53.543 54.840 -0.025 0.000 0.928 3 L CB -0.254 41.798 42.059 -0.013 0.000 1.216 3 L HN 0.641 nan 8.230 nan 0.000 0.481 4 P HA 0.025 nan 4.420 nan 0.000 0.262 4 P C -0.294 176.953 177.300 -0.089 0.000 1.182 4 P CA -0.118 62.898 63.100 -0.140 0.000 0.761 4 P CB 0.036 31.537 31.700 -0.332 0.000 0.795 5 T N -0.393 114.123 114.554 -0.062 0.000 2.726 5 T HA 0.319 4.670 4.350 0.001 0.000 0.294 5 T C 1.616 176.300 174.700 -0.027 0.000 1.013 5 T CA -0.007 62.089 62.100 -0.007 0.000 0.996 5 T CB 0.270 69.141 68.868 0.004 0.000 1.016 5 T HN 0.386 nan 8.240 nan 0.000 0.529 6 A N 0.124 122.960 122.820 0.025 0.000 1.940 6 A HA -0.125 4.195 4.320 0.001 0.000 0.219 6 A C 2.493 180.045 177.584 -0.052 0.000 1.176 6 A CA 1.741 53.750 52.037 -0.046 0.000 0.631 6 A CB -1.098 17.846 19.000 -0.092 0.000 0.814 6 A HN 0.917 nan 8.150 nan 0.000 0.446 7 Q N -0.726 119.058 119.800 -0.027 0.000 2.119 7 Q HA -0.167 4.174 4.340 0.001 0.000 0.201 7 Q C 1.934 177.895 176.000 -0.065 0.000 0.972 7 Q CA 1.495 57.277 55.803 -0.035 0.000 0.847 7 Q CB -0.142 28.585 28.738 -0.018 0.000 0.903 7 Q HN 0.776 nan 8.270 nan 0.000 0.433 8 E N -0.051 120.096 120.200 -0.089 0.000 2.107 8 E HA -0.126 4.225 4.350 0.001 0.000 0.191 8 E C 2.064 178.533 176.600 -0.219 0.000 0.982 8 E CA 0.970 57.288 56.400 -0.136 0.000 0.809 8 E CB 0.132 29.748 29.700 -0.141 0.000 0.756 8 E HN 0.108 nan 8.360 nan 0.000 0.459 9 V N 1.605 121.373 119.914 -0.243 0.000 2.407 9 V HA -0.287 3.833 4.120 0.001 0.000 0.248 9 V C 2.264 178.264 176.094 -0.157 0.000 1.055 9 V CA 1.752 63.860 62.300 -0.319 0.000 1.049 9 V CB -0.490 31.220 31.823 -0.189 0.000 0.662 9 V HN 0.268 nan 8.190 nan 0.000 0.455 10 Q N -0.037 119.708 119.800 -0.091 0.000 2.084 10 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 10 Q C 2.406 178.383 176.000 -0.037 0.000 0.978 10 Q CA 1.771 57.550 55.803 -0.041 0.000 0.844 10 Q CB -0.542 28.177 28.738 -0.031 0.000 0.898 10 Q HN 0.722 nan 8.270 nan 0.000 0.426 11 G N 0.809 109.573 108.800 -0.061 0.000 2.402 11 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 11 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 11 G C 1.425 176.300 174.900 -0.042 0.000 1.162 11 G CA 0.402 45.474 45.100 -0.047 0.000 0.777 11 G HN 0.152 nan 8.290 nan 0.000 0.539 12 L N -0.198 120.969 121.223 -0.093 0.000 2.046 12 L HA -0.042 4.298 4.340 0.001 0.000 0.208 12 L C 3.099 180.016 176.870 0.080 0.000 1.077 12 L CA 1.110 55.917 54.840 -0.055 0.000 0.747 12 L CB -0.287 41.614 42.059 -0.265 0.000 0.896 12 L HN 0.234 nan 8.230 nan 0.000 0.432 13 M N -1.027 118.623 119.600 0.084 0.000 2.229 13 M HA -0.132 4.348 4.480 0.001 0.000 0.264 13 M C 2.459 178.823 176.300 0.107 0.000 1.063 13 M CA 1.567 56.945 55.300 0.131 0.000 1.114 13 M CB -0.429 32.240 32.600 0.115 0.000 1.387 13 M HN 0.299 nan 8.290 nan 0.000 0.420 14 A N 0.439 123.294 122.820 0.057 0.000 1.930 14 A HA -0.169 4.152 4.320 0.001 0.000 0.217 14 A C 2.169 179.772 177.584 0.031 0.000 1.175 14 A CA 1.633 53.691 52.037 0.035 0.000 0.627 14 A CB -0.672 18.337 19.000 0.015 0.000 0.815 14 A HN 0.458 nan 8.150 nan 0.000 0.443 15 R N -1.656 118.868 120.500 0.039 0.000 2.081 15 R HA -0.157 4.184 4.340 0.001 0.000 0.235 15 R C 1.938 178.252 176.300 0.023 0.000 1.131 15 R CA 1.768 57.881 56.100 0.022 0.000 0.960 15 R CB -0.481 29.833 30.300 0.023 0.000 0.856 15 R HN 0.463 nan 8.270 nan 0.000 0.436 16 F N 1.219 121.126 119.950 -0.071 0.000 2.091 16 F HA -0.253 4.274 4.527 0.000 0.000 0.299 16 F C 1.937 177.655 175.800 -0.137 0.000 1.103 16 F CA 1.478 59.413 58.000 -0.107 0.000 1.228 16 F CB -0.109 38.826 39.000 -0.109 0.000 0.984 16 F HN 0.014 nan 8.300 nan 0.000 0.477 17 I N 0.244 120.782 120.570 -0.052 0.000 2.394 17 I HA -0.236 3.934 4.170 0.001 0.000 0.251 17 I C 2.281 178.293 176.117 -0.175 0.000 1.136 17 I CA 1.334 62.525 61.300 -0.183 0.000 1.425 17 I CB -1.361 36.554 38.000 -0.142 0.000 1.079 17 I HN 0.252 nan 8.210 nan 0.000 0.425 18 E N 0.908 121.035 120.200 -0.121 0.000 2.077 18 E HA -0.173 4.177 4.350 0.001 0.000 0.193 18 E C 2.384 178.900 176.600 -0.140 0.000 0.989 18 E CA 1.076 57.417 56.400 -0.099 0.000 0.800 18 E CB -0.054 29.607 29.700 -0.065 0.000 0.746 18 E HN 0.394 nan 8.360 nan 0.000 0.452 19 L N -0.394 120.705 121.223 -0.206 0.000 2.093 19 L HA -0.145 4.195 4.340 0.001 0.000 0.208 19 L C 2.314 179.015 176.870 -0.281 0.000 1.085 19 L CA 0.621 55.315 54.840 -0.244 0.000 0.755 19 L CB -0.348 41.526 42.059 -0.307 0.000 0.904 19 L HN 0.105 nan 8.230 nan 0.000 0.435 20 V N -0.022 119.667 119.914 -0.375 0.000 2.427 20 V HA -0.287 3.834 4.120 0.001 0.000 0.248 20 V C 2.152 178.159 176.094 -0.146 0.000 1.051 20 V CA 2.032 64.161 62.300 -0.286 0.000 1.048 20 V CB -0.447 31.195 31.823 -0.302 0.000 0.666 20 V HN 0.462 nan 8.190 nan 0.000 0.456 21 D N 0.609 120.931 120.400 -0.129 0.000 2.097 21 D HA -0.162 4.478 4.640 0.001 0.000 0.195 21 D C 2.043 178.306 176.300 -0.061 0.000 0.989 21 D CA 1.893 55.850 54.000 -0.071 0.000 0.827 21 D CB -0.069 40.697 40.800 -0.057 0.000 0.966 21 D HN 0.360 nan 8.370 nan 0.000 0.456 22 V N -2.930 116.939 119.914 -0.074 0.000 2.719 22 V HA 0.271 4.392 4.120 0.001 0.000 0.252 22 V C 1.708 177.768 176.094 -0.058 0.000 1.065 22 V CA 1.055 63.320 62.300 -0.058 0.000 1.086 22 V CB -0.747 31.042 31.823 -0.058 0.000 0.700 22 V HN 0.378 nan 8.190 nan 0.000 0.467 23 G N 0.543 109.296 108.800 -0.078 0.000 2.142 23 G HA2 -0.233 3.727 3.960 0.001 0.000 0.225 23 G HA3 -0.233 3.727 3.960 0.001 0.000 0.225 23 G C -0.113 174.746 174.900 -0.067 0.000 1.015 23 G CA 0.269 45.328 45.100 -0.067 0.000 0.716 23 G HN 0.645 nan 8.290 nan 0.000 0.508 24 D N 0.455 120.802 120.400 -0.089 0.000 2.470 24 D HA 0.336 4.976 4.640 0.001 0.000 0.226 24 D C 1.942 178.188 176.300 -0.090 0.000 1.196 24 D CA -0.488 53.467 54.000 -0.076 0.000 0.979 24 D CB -0.236 40.520 40.800 -0.075 0.000 1.059 24 D HN 0.361 nan 8.370 nan 0.000 0.515 25 I N 1.863 122.397 120.570 -0.059 0.000 2.248 25 I HA -0.287 3.883 4.170 0.001 0.000 0.248 25 I C 2.018 178.116 176.117 -0.031 0.000 1.107 25 I CA 1.110 62.385 61.300 -0.043 0.000 1.373 25 I CB 0.048 38.052 38.000 0.007 0.000 1.055 25 I HN 0.364 nan 8.210 nan 0.000 0.418 26 E N 0.759 120.948 120.200 -0.019 0.000 2.107 26 E HA -0.140 4.211 4.350 0.001 0.000 0.191 26 E C 2.337 178.932 176.600 -0.008 0.000 0.982 26 E CA 1.101 57.499 56.400 -0.003 0.000 0.809 26 E CB -0.136 29.564 29.700 0.000 0.000 0.756 26 E HN 0.522 nan 8.360 nan 0.000 0.459 27 A N 1.088 123.888 122.820 -0.033 0.000 1.968 27 A HA -0.099 4.221 4.320 0.001 0.000 0.217 27 A C 2.124 179.681 177.584 -0.045 0.000 1.169 27 A CA 0.718 52.733 52.037 -0.036 0.000 0.638 27 A CB -0.389 18.579 19.000 -0.054 0.000 0.812 27 A HN 0.102 nan 8.150 nan 0.000 0.446 28 I N -0.392 120.115 120.570 -0.106 0.000 2.163 28 I HA -0.204 3.966 4.170 0.001 0.000 0.240 28 I C 2.322 178.480 176.117 0.068 0.000 1.081 28 I CA 1.189 62.394 61.300 -0.158 0.000 1.353 28 I CB -0.394 37.349 38.000 -0.429 0.000 1.054 28 I HN 0.136 nan 8.210 nan 0.000 0.407 29 V N 0.454 120.413 119.914 0.074 0.000 2.392 29 V HA -0.311 3.809 4.120 0.001 0.000 0.249 29 V C 2.388 178.603 176.094 0.201 0.000 1.059 29 V CA 1.951 64.361 62.300 0.183 0.000 1.051 29 V CB -0.715 31.170 31.823 0.104 0.000 0.658 29 V HN 0.451 nan 8.190 nan 0.000 0.455 30 Q N -0.680 119.189 119.800 0.115 0.000 2.364 30 Q HA -0.039 4.301 4.340 0.001 0.000 0.207 30 Q C 1.978 178.040 176.000 0.104 0.000 0.970 30 Q CA 1.388 57.247 55.803 0.092 0.000 0.888 30 Q CB -0.267 28.501 28.738 0.049 0.000 0.951 30 Q HN 0.587 nan 8.270 nan 0.000 0.469 31 M N -0.834 118.834 119.600 0.113 0.000 2.419 31 M HA -0.016 4.465 4.480 0.001 0.000 0.264 31 M C -0.319 175.984 176.300 0.005 0.000 1.082 31 M CA 0.403 55.741 55.300 0.063 0.000 1.119 31 M CB 0.234 32.874 32.600 0.067 0.000 1.398 31 M HN 0.069 nan 8.290 nan 0.000 0.453 32 Y N 0.045 120.391 120.300 0.076 0.000 2.307 32 Y HA 0.433 4.984 4.550 0.000 0.000 0.324 32 Y C 0.712 176.628 175.900 0.027 0.000 1.238 32 Y CA -1.116 57.005 58.100 0.034 0.000 1.280 32 Y CB 0.572 39.056 38.460 0.040 0.000 1.248 32 Y HN 0.028 nan 8.280 nan 0.000 0.508 33 A N 1.464 124.397 122.820 0.188 0.000 2.366 33 A HA 0.034 4.355 4.320 0.001 0.000 0.249 33 A C 1.335 178.967 177.584 0.079 0.000 1.084 33 A CA 0.073 52.180 52.037 0.117 0.000 0.794 33 A CB -0.045 19.013 19.000 0.096 0.000 1.034 33 A HN 0.933 nan 8.150 nan 0.000 0.491 34 D N 0.236 120.664 120.400 0.047 0.000 2.218 34 D HA -0.195 4.445 4.640 0.001 0.000 0.204 34 D C 0.044 176.313 176.300 -0.052 0.000 0.976 34 D CA 1.544 55.551 54.000 0.013 0.000 0.853 34 D CB -0.129 40.684 40.800 0.021 0.000 0.939 34 D HN 0.617 nan 8.370 nan 0.000 0.481 35 D N 0.309 120.662 120.400 -0.080 0.000 2.593 35 D HA 0.308 4.949 4.640 0.001 0.000 0.241 35 D C 0.378 176.432 176.300 -0.410 0.000 1.257 35 D CA -0.600 53.240 54.000 -0.266 0.000 0.828 35 D CB -0.076 40.721 40.800 -0.006 0.000 1.049 35 D HN 0.257 nan 8.370 nan 0.000 0.490 36 A N 0.794 123.486 122.820 -0.214 0.000 2.448 36 A HA 0.493 4.814 4.320 0.001 0.000 0.239 36 A C 0.735 178.190 177.584 -0.214 0.000 1.080 36 A CA 0.169 52.139 52.037 -0.113 0.000 0.779 36 A CB 0.054 19.106 19.000 0.086 0.000 1.026 36 A HN 0.387 nan 8.150 nan 0.000 0.499 37 T N -1.434 113.074 114.554 -0.078 0.000 2.856 37 T HA 0.639 4.989 4.350 0.001 0.000 0.283 37 T C -0.720 173.941 174.700 -0.066 0.000 1.008 37 T CA -0.715 61.352 62.100 -0.056 0.000 0.997 37 T CB 1.353 70.247 68.868 0.042 0.000 0.992 37 T HN 0.684 nan 8.240 nan 0.000 0.454 38 V N 2.369 122.203 119.914 -0.133 0.000 2.588 38 V HA 0.470 4.590 4.120 0.001 0.000 0.304 38 V C -0.538 175.447 176.094 -0.182 0.000 1.042 38 V CA -0.793 61.407 62.300 -0.165 0.000 0.877 38 V CB 1.829 33.447 31.823 -0.341 0.000 0.996 38 V HN 1.026 nan 8.190 nan 0.000 0.425 39 E N 3.305 123.439 120.200 -0.110 0.000 2.183 39 E HA 0.401 4.752 4.350 0.001 0.000 0.250 39 E C -1.329 175.215 176.600 -0.094 0.000 0.901 39 E CA -0.357 55.977 56.400 -0.109 0.000 0.741 39 E CB 1.362 31.046 29.700 -0.027 0.000 1.182 39 E HN 0.542 nan 8.360 nan 0.000 0.425 40 D N 4.023 124.337 120.400 -0.144 0.000 2.575 40 D HA 0.219 4.860 4.640 0.001 0.000 0.250 40 D C -2.520 173.804 176.300 0.039 0.000 1.279 40 D CA -1.915 52.092 54.000 0.011 0.000 0.925 40 D CB 1.770 42.601 40.800 0.051 0.000 1.261 40 D HN 0.158 nan 8.370 nan 0.000 0.567 41 P HA 0.250 nan 4.420 nan 0.000 0.279 41 P C -0.096 177.009 177.300 -0.324 0.000 1.252 41 P CA -0.637 62.210 63.100 -0.422 0.000 0.811 41 P CB 0.774 31.711 31.700 -1.272 0.000 1.035 42 F N 1.150 120.822 119.950 -0.463 0.000 2.578 42 F HA 0.334 4.861 4.527 0.000 0.000 0.381 42 F C 1.330 176.916 175.800 -0.357 0.000 1.069 42 F CA 2.103 59.828 58.000 -0.458 0.000 1.231 42 F CB -0.174 38.337 39.000 -0.815 0.000 1.086 42 F HN 0.711 nan 8.300 nan 0.000 0.564 43 G N 4.167 112.381 108.800 -0.976 0.000 2.545 43 G HA2 -0.159 3.801 3.960 0.001 0.000 0.195 43 G HA3 -0.159 3.801 3.960 0.001 0.000 0.195 43 G C 0.024 174.654 174.900 -0.450 0.000 1.009 43 G CA -0.289 44.384 45.100 -0.712 0.000 0.703 43 G HN 0.637 nan 8.290 nan 0.000 0.479 44 Q N 1.622 121.199 119.800 -0.372 0.000 2.205 44 Q HA 0.485 4.825 4.340 0.001 0.000 0.249 44 Q C -2.227 173.639 176.000 -0.223 0.000 0.948 44 Q CA -1.753 53.899 55.803 -0.251 0.000 0.895 44 Q CB 1.719 30.336 28.738 -0.203 0.000 1.249 44 Q HN 0.253 nan 8.270 nan 0.000 0.458 45 P HA 0.039 nan 4.420 nan 0.000 0.266 45 P C -2.503 174.722 177.300 -0.125 0.000 1.195 45 P CA -0.746 62.275 63.100 -0.132 0.000 0.768 45 P CB -0.100 31.542 31.700 -0.097 0.000 0.838 46 P HA 0.254 nan 4.420 nan 0.000 0.277 46 P C -0.091 177.162 177.300 -0.079 0.000 1.240 46 P CA -0.309 62.731 63.100 -0.099 0.000 0.798 46 P CB 0.834 32.498 31.700 -0.059 0.000 0.979 47 I N -0.908 119.593 120.570 -0.114 0.000 2.437 47 I HA 0.555 4.726 4.170 0.001 0.000 0.298 47 I C -0.459 175.638 176.117 -0.034 0.000 0.984 47 I CA -0.867 60.382 61.300 -0.085 0.000 1.214 47 I CB 1.351 39.257 38.000 -0.156 0.000 1.365 47 I HN 0.355 nan 8.210 nan 0.000 0.469 48 H N 3.737 122.759 119.070 -0.081 0.000 2.538 48 H HA 0.704 5.260 4.556 0.000 0.000 0.353 48 H C -0.002 175.299 175.328 -0.045 0.000 1.109 48 H CA 0.779 56.791 56.048 -0.060 0.000 1.192 48 H CB 1.610 31.348 29.762 -0.039 0.000 1.555 48 H HN 1.222 nan 8.280 nan 0.000 0.518 49 G N 3.162 111.664 108.800 -0.497 0.000 2.733 49 G HA2 -0.226 3.735 3.960 0.001 0.000 0.686 49 G HA3 -0.226 3.735 3.960 0.001 0.000 0.686 49 G C 0.512 175.333 174.900 -0.132 0.000 1.373 49 G CA -0.115 44.822 45.100 -0.272 0.000 0.838 49 G HN 0.785 nan 8.290 nan 0.000 0.588 50 R N 0.204 120.659 120.500 -0.074 0.000 2.105 50 R HA -0.122 4.219 4.340 0.001 0.000 0.239 50 R C 2.469 178.773 176.300 0.007 0.000 1.135 50 R CA 1.908 57.994 56.100 -0.022 0.000 0.967 50 R CB -0.146 30.165 30.300 0.017 0.000 0.861 50 R HN 0.781 nan 8.270 nan 0.000 0.442 51 E N 1.045 121.253 120.200 0.012 0.000 2.031 51 E HA -0.254 4.096 4.350 0.001 0.000 0.193 51 E C 1.924 178.545 176.600 0.036 0.000 0.994 51 E CA 1.393 57.811 56.400 0.029 0.000 0.800 51 E CB 0.086 29.804 29.700 0.030 0.000 0.752 51 E HN 0.376 nan 8.360 nan 0.000 0.447 52 Q N 0.026 119.840 119.800 0.024 0.000 2.124 52 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 52 Q C 2.319 178.346 176.000 0.045 0.000 0.977 52 Q CA 1.335 57.156 55.803 0.029 0.000 0.850 52 Q CB -0.039 28.706 28.738 0.012 0.000 0.901 52 Q HN 0.433 nan 8.270 nan 0.000 0.429 53 I N 0.302 120.877 120.570 0.008 0.000 2.315 53 I HA -0.235 3.936 4.170 0.001 0.000 0.248 53 I C 2.363 178.629 176.117 0.248 0.000 1.117 53 I CA 0.790 62.118 61.300 0.047 0.000 1.404 53 I CB -0.338 37.569 38.000 -0.156 0.000 1.071 53 I HN 0.151 nan 8.210 nan 0.000 0.419 54 A N 0.833 123.751 122.820 0.163 0.000 1.902 54 A HA -0.145 4.175 4.320 0.001 0.000 0.217 54 A C 2.547 180.227 177.584 0.160 0.000 1.181 54 A CA 1.786 53.927 52.037 0.175 0.000 0.623 54 A CB -0.770 18.290 19.000 0.099 0.000 0.818 54 A HN 0.417 nan 8.150 nan 0.000 0.443 55 A N -1.053 121.840 122.820 0.121 0.000 1.933 55 A HA -0.026 4.294 4.320 0.001 0.000 0.218 55 A C 2.030 179.666 177.584 0.087 0.000 1.175 55 A CA 1.604 53.693 52.037 0.087 0.000 0.628 55 A CB -0.711 18.331 19.000 0.071 0.000 0.814 55 A HN 0.738 nan 8.150 nan 0.000 0.444 56 F N -0.535 119.394 119.950 -0.034 0.000 2.075 56 F HA -0.202 4.325 4.527 0.000 0.000 0.297 56 F C 2.097 177.806 175.800 -0.150 0.000 1.113 56 F CA 1.834 59.758 58.000 -0.127 0.000 1.218 56 F CB -0.609 38.249 39.000 -0.236 0.000 0.984 56 F HN 0.292 nan 8.300 nan 0.000 0.472 57 Y N -0.059 120.189 120.300 -0.086 0.000 2.352 57 Y HA -0.109 4.441 4.550 0.001 0.000 0.292 57 Y C 2.728 178.537 175.900 -0.151 0.000 1.136 57 Y CA 1.500 59.495 58.100 -0.175 0.000 1.227 57 Y CB -0.432 38.055 38.460 0.045 0.000 0.991 57 Y HN 0.035 nan 8.280 nan 0.000 0.545 58 R N 0.089 120.619 120.500 0.049 0.000 2.090 58 R HA -0.185 4.155 4.340 0.001 0.000 0.228 58 R C 2.187 178.460 176.300 -0.045 0.000 1.110 58 R CA 1.355 57.463 56.100 0.014 0.000 0.973 58 R CB -0.060 30.258 30.300 0.030 0.000 0.869 58 R HN 0.235 nan 8.270 nan 0.000 0.440 59 Q N -0.647 119.096 119.800 -0.095 0.000 2.083 59 Q HA -0.012 4.328 4.340 0.001 0.000 0.198 59 Q C 1.790 177.687 176.000 -0.172 0.000 0.969 59 Q CA 1.987 57.721 55.803 -0.114 0.000 0.838 59 Q CB -0.372 28.299 28.738 -0.112 0.000 0.900 59 Q HN 0.423 nan 8.270 nan 0.000 0.436 60 G N -0.261 108.347 108.800 -0.319 0.000 2.421 60 G HA2 0.042 4.002 3.960 0.001 0.000 0.217 60 G HA3 0.042 4.002 3.960 0.001 0.000 0.217 60 G C 0.445 175.243 174.900 -0.169 0.000 1.143 60 G CA 0.389 45.291 45.100 -0.330 0.000 0.784 60 G HN 0.257 nan 8.290 nan 0.000 0.541 66 V N 3.428 123.337 119.914 -0.009 0.000 2.439 66 V HA 0.452 4.573 4.120 0.001 0.000 0.282 66 V C 0.133 176.225 176.094 -0.003 0.000 1.039 66 V CA -0.607 61.689 62.300 -0.006 0.000 0.913 66 V CB 1.390 33.206 31.823 -0.013 0.000 0.983 66 V HN 0.199 nan 8.190 nan 0.000 0.460 67 R N 3.960 124.464 120.500 0.007 0.000 2.437 67 R HA 0.880 5.220 4.340 0.001 0.000 0.310 67 R C -0.727 175.592 176.300 0.033 0.000 0.955 67 R CA -0.493 55.613 56.100 0.010 0.000 0.851 67 R CB 1.821 32.127 30.300 0.010 0.000 1.161 67 R HN 0.637 nan 8.270 nan 0.000 0.446 68 A N 2.666 125.505 122.820 0.032 0.000 2.365 68 A HA 0.757 5.077 4.320 0.001 0.000 0.318 68 A C -0.551 177.070 177.584 0.062 0.000 1.091 68 A CA -0.751 51.334 52.037 0.079 0.000 0.763 68 A CB 1.237 20.269 19.000 0.053 0.000 1.248 68 A HN 1.062 nan 8.150 nan 0.000 0.442 69 C N 1.070 120.443 119.300 0.123 0.000 2.782 69 C HA 0.702 5.162 4.460 0.001 0.000 0.328 69 C C -0.472 174.613 174.990 0.158 0.000 1.145 69 C CA -1.009 58.066 59.018 0.095 0.000 1.358 69 C CB -0.355 27.427 27.740 0.069 0.000 1.841 69 C HN 0.880 nan 8.230 nan 0.000 0.477 70 L N 3.099 124.392 121.223 0.116 0.000 2.455 70 L HA 0.275 4.615 4.340 0.001 0.000 0.272 70 L C 1.642 178.587 176.870 0.125 0.000 1.174 70 L CA 0.754 55.683 54.840 0.149 0.000 0.869 70 L CB 1.443 43.557 42.059 0.091 0.000 1.130 70 L HN 1.057 nan 8.230 nan 0.000 0.474 71 T N -1.513 113.124 114.554 0.138 0.000 3.054 71 T HA 0.409 4.759 4.350 0.001 0.000 0.255 71 T C 0.434 175.174 174.700 0.067 0.000 1.035 71 T CA 0.089 62.242 62.100 0.087 0.000 0.941 71 T CB 0.489 69.402 68.868 0.075 0.000 1.026 71 T HN 0.737 nan 8.240 nan 0.000 0.533 72 G N 1.738 110.583 108.800 0.075 0.000 2.506 72 G HA2 0.580 4.541 3.960 0.001 0.000 0.292 72 G HA3 0.580 4.541 3.960 0.001 0.000 0.292 72 G C -3.292 171.642 174.900 0.056 0.000 1.425 72 G CA -1.181 43.952 45.100 0.054 0.000 0.788 72 G HN 0.019 nan 8.290 nan 0.000 0.490 73 P HA 0.336 nan 4.420 nan 0.000 0.272 73 P C -0.018 177.305 177.300 0.039 0.000 1.223 73 P CA -0.187 62.933 63.100 0.033 0.000 0.784 73 P CB 1.342 33.054 31.700 0.019 0.000 0.923 74 V N 3.677 123.612 119.914 0.035 0.000 2.508 74 V HA 0.114 4.234 4.120 0.001 0.000 0.281 74 V C 0.987 177.091 176.094 0.016 0.000 1.041 74 V CA 0.040 62.362 62.300 0.037 0.000 1.016 74 V CB -0.154 31.690 31.823 0.034 0.000 0.984 74 V HN 0.467 nan 8.190 nan 0.000 0.478 75 R N 3.690 124.200 120.500 0.015 0.000 2.221 75 R HA 0.699 5.039 4.340 0.001 0.000 0.327 75 R C -0.117 176.172 176.300 -0.018 0.000 1.033 75 R CA 0.111 56.205 56.100 -0.009 0.000 0.887 75 R CB 1.290 31.584 30.300 -0.011 0.000 1.057 75 R HN 0.891 nan 8.270 nan 0.000 0.455 76 A N 1.735 124.525 122.820 -0.050 0.000 2.386 76 A HA 0.664 4.984 4.320 0.001 0.000 0.311 76 A C -0.361 177.133 177.584 -0.150 0.000 1.068 76 A CA -0.651 51.343 52.037 -0.071 0.000 0.743 76 A CB 1.299 20.256 19.000 -0.071 0.000 1.258 76 A HN 0.767 nan 8.150 nan 0.000 0.429 77 S N 0.511 116.128 115.700 -0.139 0.000 2.745 77 S HA 0.496 4.967 4.470 0.001 0.000 0.292 77 S C 0.227 174.663 174.600 -0.273 0.000 1.127 77 S CA -0.494 57.579 58.200 -0.212 0.000 1.007 77 S CB 0.401 63.553 63.200 -0.080 0.000 1.165 77 S HN 0.674 nan 8.310 nan 0.000 0.544 78 H N 0.514 119.585 119.070 0.002 0.000 2.551 78 H HA 0.237 4.794 4.556 0.001 0.000 0.271 78 H C 0.523 175.851 175.328 0.001 0.000 0.984 78 H CA 0.507 56.553 56.048 -0.004 0.000 1.164 78 H CB -0.374 29.384 29.762 -0.006 0.000 1.437 78 H HN 0.840 nan 8.280 nan 0.000 0.550 79 N N -0.662 118.090 118.700 0.085 0.000 2.380 79 N HA 0.174 4.915 4.740 0.001 0.000 0.255 79 N C 0.747 176.295 175.510 0.062 0.000 1.158 79 N CA 0.231 53.320 53.050 0.065 0.000 0.878 79 N CB 0.785 39.303 38.487 0.052 0.000 1.138 79 N HN 0.062 nan 8.380 nan 0.000 0.509 80 G N -0.062 108.778 108.800 0.065 0.000 2.160 80 G HA2 -0.279 3.682 3.960 0.001 0.000 0.251 80 G HA3 -0.279 3.682 3.960 0.001 0.000 0.251 80 G C -0.088 174.936 174.900 0.208 0.000 1.008 80 G CA 0.141 45.306 45.100 0.109 0.000 0.724 80 G HN 0.493 nan 8.290 nan 0.000 0.514 81 C N -0.971 118.406 119.300 0.129 0.000 2.719 81 C HA 1.050 5.510 4.460 0.001 0.000 0.327 81 C C 0.805 175.859 174.990 0.106 0.000 1.238 81 C CA 0.144 59.239 59.018 0.128 0.000 1.727 81 C CB 1.565 29.336 27.740 0.051 0.000 2.256 81 C HN 1.315 nan 8.230 nan 0.000 0.489 82 G N -0.309 108.554 108.800 0.106 0.000 2.623 82 G HA2 0.841 4.801 3.960 0.001 0.000 0.290 82 G HA3 0.841 4.801 3.960 0.001 0.000 0.290 82 G C -1.963 172.971 174.900 0.055 0.000 1.437 82 G CA 0.035 45.182 45.100 0.078 0.000 0.798 82 G HN 1.303 nan 8.290 nan 0.000 0.488 83 A N 0.227 123.075 122.820 0.047 0.000 2.520 83 A HA 0.887 5.208 4.320 0.001 0.000 0.298 83 A C -0.490 177.142 177.584 0.079 0.000 1.051 83 A CA -0.390 51.680 52.037 0.055 0.000 0.690 83 A CB 1.539 20.548 19.000 0.014 0.000 1.281 83 A HN 1.857 nan 8.150 nan 0.000 0.402 84 M N 1.535 121.217 119.600 0.137 0.000 2.433 84 M HA 0.766 5.247 4.480 0.001 0.000 0.290 84 M C -3.180 173.280 176.300 0.267 0.000 1.173 84 M CA -1.785 53.620 55.300 0.176 0.000 0.905 84 M CB 3.000 35.707 32.600 0.177 0.000 1.692 84 M HN 0.328 nan 8.290 nan 0.000 0.462 85 P HA 0.611 nan 4.420 nan 0.000 0.300 85 P C -1.786 175.688 177.300 0.290 0.000 1.326 85 P CA -0.171 63.032 63.100 0.172 0.000 0.844 85 P CB 0.900 32.650 31.700 0.083 0.000 0.992 86 F N 0.057 120.047 119.950 0.067 0.000 2.711 86 F HA 0.733 5.260 4.527 0.001 0.000 0.313 86 F C -1.263 174.561 175.800 0.041 0.000 1.141 86 F CA -1.468 56.566 58.000 0.057 0.000 0.941 86 F CB 1.760 40.806 39.000 0.076 0.000 1.349 86 F HN 0.226 nan 8.300 nan 0.000 0.464 87 R N 1.654 122.265 120.500 0.185 0.000 2.599 87 R HA 0.824 5.164 4.340 0.001 0.000 0.295 87 R C -2.275 174.117 176.300 0.154 0.000 0.963 87 R CA -0.805 55.327 56.100 0.053 0.000 0.883 87 R CB 2.221 32.544 30.300 0.038 0.000 1.171 87 R HN 0.756 nan 8.270 nan 0.000 0.450 88 V N 3.882 123.828 119.914 0.053 0.000 2.448 88 V HA 0.311 4.431 4.120 0.001 0.000 0.295 88 V C -0.604 175.489 176.094 -0.001 0.000 1.025 88 V CA -0.643 61.695 62.300 0.064 0.000 0.859 88 V CB 1.705 33.549 31.823 0.036 0.000 0.988 88 V HN 0.821 nan 8.190 nan 0.000 0.431 89 E N 6.508 126.717 120.200 0.015 0.000 2.151 89 E HA 0.635 4.985 4.350 0.001 0.000 0.275 89 E C -0.542 176.060 176.600 0.004 0.000 0.936 89 E CA -0.489 55.915 56.400 0.007 0.000 0.777 89 E CB 1.857 31.567 29.700 0.018 0.000 1.108 89 E HN 0.650 nan 8.360 nan 0.000 0.401 90 M N -0.148 119.455 119.600 0.005 0.000 2.667 90 M HA 0.538 5.018 4.480 0.001 0.000 0.286 90 M C -1.254 175.079 176.300 0.055 0.000 1.270 90 M CA -1.127 54.182 55.300 0.016 0.000 0.826 90 M CB 1.446 34.039 32.600 -0.011 0.000 1.743 90 M HN 0.127 nan 8.290 nan 0.000 0.460 91 V N 2.128 122.087 119.914 0.075 0.000 2.250 91 V HA 0.186 4.306 4.120 0.001 0.000 0.268 91 V C -1.262 174.934 176.094 0.170 0.000 1.043 91 V CA -0.246 62.112 62.300 0.098 0.000 0.814 91 V CB 0.318 32.175 31.823 0.056 0.000 1.072 91 V HN 0.837 nan 8.190 nan 0.000 0.451 92 W N 5.633 126.923 121.300 -0.016 0.000 2.724 92 W HA 0.218 4.878 4.660 0.000 0.000 0.347 92 W C 0.921 177.435 176.519 -0.007 0.000 1.338 92 W CA -0.559 56.779 57.345 -0.013 0.000 1.450 92 W CB -0.877 28.577 29.460 -0.011 0.000 1.534 92 W HN 0.822 nan 8.180 nan 0.000 0.508 93 N N 4.676 123.410 118.700 0.057 0.000 2.667 93 N HA -0.238 4.502 4.740 0.001 0.000 0.263 93 N C 1.060 176.500 175.510 -0.117 0.000 1.038 93 N CA 0.651 53.634 53.050 -0.110 0.000 0.749 93 N CB -0.962 37.335 38.487 -0.318 0.000 0.892 93 N HN 0.958 nan 8.380 nan 0.000 0.546 94 G N -0.007 108.769 108.800 -0.039 0.000 2.458 94 G HA2 -0.411 3.550 3.960 0.001 0.000 0.237 94 G HA3 -0.411 3.550 3.960 0.001 0.000 0.237 94 G C 0.006 174.887 174.900 -0.031 0.000 1.113 94 G CA 0.741 45.819 45.100 -0.037 0.000 0.655 94 G HN 0.581 nan 8.290 nan 0.000 0.513 95 Q N 2.543 122.311 119.800 -0.055 0.000 2.296 95 Q HA 0.492 4.833 4.340 0.001 0.000 0.257 95 Q C -2.248 173.778 176.000 0.044 0.000 0.942 95 Q CA -2.167 53.619 55.803 -0.028 0.000 0.939 95 Q CB 1.721 30.411 28.738 -0.081 0.000 1.198 95 Q HN 0.360 nan 8.270 nan 0.000 0.429 96 P HA 0.046 nan 4.420 nan 0.000 0.271 96 P C -0.810 176.542 177.300 0.088 0.000 1.216 96 P CA -0.194 62.946 63.100 0.065 0.000 0.776 96 P CB 0.576 32.299 31.700 0.039 0.000 0.881 97 C N 0.285 119.642 119.300 0.094 0.000 3.170 97 C HA 0.915 5.375 4.460 0.001 0.000 0.319 97 C C -0.539 174.471 174.990 0.034 0.000 1.260 97 C CA -0.982 58.088 59.018 0.087 0.000 1.374 97 C CB 1.287 29.121 27.740 0.157 0.000 1.739 97 C HN 0.698 nan 8.230 nan 0.000 0.479 98 A N 1.264 124.093 122.820 0.014 0.000 2.356 98 A HA 0.932 5.253 4.320 0.001 0.000 0.323 98 A C -1.383 176.167 177.584 -0.057 0.000 1.119 98 A CA -0.548 51.478 52.037 -0.018 0.000 0.790 98 A CB 1.469 20.468 19.000 -0.003 0.000 1.273 98 A HN 1.723 nan 8.150 nan 0.000 0.452 99 L N 1.431 122.591 121.223 -0.105 0.000 2.439 99 L HA 0.475 4.815 4.340 0.001 0.000 0.270 99 L C -1.585 175.172 176.870 -0.189 0.000 0.972 99 L CA -0.231 54.502 54.840 -0.177 0.000 0.836 99 L CB 1.939 43.791 42.059 -0.345 0.000 1.255 99 L HN 0.648 nan 8.230 nan 0.000 0.404 100 D N 4.646 124.965 120.400 -0.135 0.000 2.277 100 D HA 0.516 5.156 4.640 0.001 0.000 0.249 100 D C -0.619 175.562 176.300 -0.198 0.000 1.134 100 D CA 0.134 54.042 54.000 -0.154 0.000 0.863 100 D CB 2.160 42.922 40.800 -0.063 0.000 1.143 100 D HN 0.277 nan 8.370 nan 0.000 0.458 101 V N 2.796 122.447 119.914 -0.439 0.000 3.007 101 V HA 0.511 4.631 4.120 0.001 0.000 0.311 101 V C -0.014 175.823 176.094 -0.429 0.000 1.120 101 V CA -0.858 61.179 62.300 -0.439 0.000 0.980 101 V CB 2.670 34.030 31.823 -0.771 0.000 1.033 101 V HN 0.388 nan 8.190 nan 0.000 0.429 102 I N 1.961 122.512 120.570 -0.033 0.000 2.447 102 I HA 0.445 4.615 4.170 0.001 0.000 0.287 102 I C -1.338 174.967 176.117 0.313 0.000 1.023 102 I CA -0.365 61.007 61.300 0.120 0.000 1.083 102 I CB 2.059 40.106 38.000 0.080 0.000 1.245 102 I HN 0.567 nan 8.210 nan 0.000 0.434 103 D N 5.507 126.154 120.400 0.411 0.000 2.168 103 D HA 0.455 5.095 4.640 0.001 0.000 0.246 103 D C -0.702 175.724 176.300 0.210 0.000 1.050 103 D CA -0.063 54.155 54.000 0.365 0.000 0.857 103 D CB 2.541 43.580 40.800 0.398 0.000 1.169 103 D HN -0.001 nan 8.370 nan 0.000 0.453 104 V N 3.829 123.842 119.914 0.164 0.000 2.409 104 V HA 0.476 4.596 4.120 0.001 0.000 0.291 104 V C -0.030 176.058 176.094 -0.011 0.000 1.020 104 V CA -0.502 61.847 62.300 0.081 0.000 0.848 104 V CB 1.257 33.148 31.823 0.113 0.000 0.990 104 V HN 0.448 nan 8.190 nan 0.000 0.430 105 M N 4.818 124.372 119.600 -0.077 0.000 2.464 105 M HA 0.619 5.099 4.480 0.001 0.000 0.308 105 M C -0.575 175.585 176.300 -0.234 0.000 1.127 105 M CA -0.559 54.590 55.300 -0.251 0.000 0.913 105 M CB 2.901 35.201 32.600 -0.501 0.000 1.689 105 M HN 0.513 nan 8.290 nan 0.000 0.445 106 R N 1.895 122.212 120.500 -0.306 0.000 2.480 106 R HA 0.641 4.982 4.340 0.001 0.000 0.306 106 R C -1.888 174.239 176.300 -0.289 0.000 0.958 106 R CA -0.335 55.670 56.100 -0.158 0.000 0.861 106 R CB 1.228 31.491 30.300 -0.063 0.000 1.171 106 R HN 0.530 nan 8.270 nan 0.000 0.445 107 F N 1.995 121.920 119.950 -0.041 0.000 2.403 107 F HA 0.253 4.780 4.527 0.001 0.000 0.326 107 F C 0.783 176.565 175.800 -0.030 0.000 1.081 107 F CA -0.326 57.650 58.000 -0.041 0.000 1.041 107 F CB 1.027 39.998 39.000 -0.048 0.000 1.234 107 F HN 0.595 nan 8.300 nan 0.000 0.503 108 D N -0.319 120.180 120.400 0.164 0.000 2.529 108 D HA 0.102 4.743 4.640 0.001 0.000 0.273 108 D C 0.660 176.955 176.300 -0.008 0.000 1.197 108 D CA -0.533 53.499 54.000 0.054 0.000 1.070 108 D CB 0.169 40.992 40.800 0.040 0.000 1.134 108 D HN 0.550 nan 8.370 nan 0.000 0.590 109 E N -0.548 119.550 120.200 -0.169 0.000 2.533 109 E HA -0.188 4.162 4.350 0.001 0.000 0.201 109 E C 0.189 176.613 176.600 -0.293 0.000 1.097 109 E CA 0.878 57.134 56.400 -0.240 0.000 0.887 109 E CB -0.812 28.718 29.700 -0.283 0.000 0.855 109 E HN 0.684 nan 8.360 nan 0.000 0.540 110 H N -0.865 118.235 119.070 0.050 0.000 2.755 110 H HA 0.347 4.903 4.556 0.001 0.000 0.273 110 H C 0.998 176.353 175.328 0.046 0.000 1.055 110 H CA 0.032 56.105 56.048 0.042 0.000 1.191 110 H CB 1.310 31.098 29.762 0.044 0.000 1.536 110 H HN 0.329 nan 8.280 nan 0.000 0.529 111 G N 1.172 110.055 108.800 0.138 0.000 2.132 111 G HA2 -0.278 3.682 3.960 0.001 0.000 0.234 111 G HA3 -0.278 3.682 3.960 0.001 0.000 0.234 111 G C 0.138 175.182 174.900 0.241 0.000 0.989 111 G CA -0.296 44.868 45.100 0.108 0.000 0.676 111 G HN 0.306 nan 8.290 nan 0.000 0.522 112 R N -0.660 120.002 120.500 0.271 0.000 2.668 112 R HA 0.625 4.965 4.340 0.001 0.000 0.279 112 R C 0.649 177.031 176.300 0.138 0.000 0.976 112 R CA -1.014 55.218 56.100 0.221 0.000 0.978 112 R CB 1.066 31.460 30.300 0.155 0.000 1.133 112 R HN 0.237 nan 8.270 nan 0.000 0.484 113 I N 2.546 123.039 120.570 -0.127 0.000 2.505 113 I HA -0.099 4.072 4.170 0.001 0.000 0.287 113 I C 1.606 177.635 176.117 -0.146 0.000 1.104 113 I CA 0.495 61.514 61.300 -0.468 0.000 1.387 113 I CB 0.801 38.332 38.000 -0.782 0.000 1.404 113 I HN 0.640 nan 8.210 nan 0.000 0.528 114 Q N 4.431 124.144 119.800 -0.144 0.000 2.165 114 Q HA -0.015 4.325 4.340 0.001 0.000 0.197 114 Q C 0.420 176.410 176.000 -0.016 0.000 0.952 114 Q CA 1.036 56.821 55.803 -0.029 0.000 0.848 114 Q CB 0.550 29.279 28.738 -0.015 0.000 0.931 114 Q HN 0.835 nan 8.270 nan 0.000 0.470 115 T N -1.710 112.804 114.554 -0.067 0.000 2.916 115 T HA 0.577 4.928 4.350 0.001 0.000 0.305 115 T C -0.842 173.820 174.700 -0.063 0.000 1.119 115 T CA -0.906 61.178 62.100 -0.027 0.000 1.008 115 T CB 1.932 70.793 68.868 -0.011 0.000 1.129 115 T HN 0.078 nan 8.240 nan 0.000 0.480 116 M N 2.186 121.786 119.600 -0.001 0.000 2.324 116 M HA 0.440 4.920 4.480 0.001 0.000 0.288 116 M C -2.074 174.242 176.300 0.027 0.000 1.097 116 M CA -0.278 55.019 55.300 -0.004 0.000 0.928 116 M CB 2.250 34.889 32.600 0.065 0.000 1.648 116 M HN 0.988 nan 8.290 nan 0.000 0.460 117 Q N 2.475 122.293 119.800 0.030 0.000 2.321 117 Q HA 0.805 5.146 4.340 0.001 0.000 0.270 117 Q C -1.002 175.019 176.000 0.034 0.000 1.032 117 Q CA -0.622 55.183 55.803 0.003 0.000 0.784 117 Q CB 2.495 31.176 28.738 -0.095 0.000 1.264 117 Q HN 0.757 nan 8.270 nan 0.000 0.448 118 A N 2.740 125.584 122.820 0.040 0.000 2.287 118 A HA 0.589 4.910 4.320 0.001 0.000 0.317 118 A C -1.546 176.083 177.584 0.076 0.000 1.220 118 A CA -0.399 51.766 52.037 0.214 0.000 0.835 118 A CB 0.309 19.561 19.000 0.420 0.000 1.180 118 A HN 0.665 nan 8.150 nan 0.000 0.500 119 Y N 3.959 124.379 120.300 0.201 0.000 2.367 119 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 119 Y C 0.214 176.255 175.900 0.236 0.000 0.979 119 Y CA 0.141 58.316 58.100 0.125 0.000 1.161 119 Y CB 0.712 39.192 38.460 0.034 0.000 1.155 119 Y HN 0.785 nan 8.280 nan 0.000 0.503 120 W N 1.177 122.550 121.300 0.121 0.000 3.079 120 W HA 0.566 5.226 4.660 0.000 0.000 0.329 120 W C -1.745 174.797 176.519 0.037 0.000 1.181 120 W CA -0.756 56.620 57.345 0.051 0.000 1.160 120 W CB 0.608 30.066 29.460 -0.003 0.000 1.423 120 W HN 0.564 nan 8.180 nan 0.000 0.566 121 S N -0.561 115.295 115.700 0.260 0.000 2.724 121 S HA 0.317 4.787 4.470 0.001 0.000 0.278 121 S C 0.138 174.901 174.600 0.273 0.000 1.190 121 S CA -0.270 57.956 58.200 0.043 0.000 0.860 121 S CB 2.135 65.299 63.200 -0.059 0.000 1.206 121 S HN 0.443 nan 8.310 nan 0.000 0.507 122 E N 0.903 121.194 120.200 0.150 0.000 2.267 122 E HA -0.088 4.262 4.350 0.001 0.000 0.197 122 E C 1.891 178.560 176.600 0.115 0.000 0.998 122 E CA 1.418 57.902 56.400 0.141 0.000 0.830 122 E CB -0.702 29.050 29.700 0.086 0.000 0.751 122 E HN 0.669 nan 8.360 nan 0.000 0.491 123 V N -1.303 118.671 119.914 0.100 0.000 2.913 123 V HA -0.153 3.968 4.120 0.001 0.000 0.260 123 V C 0.939 177.084 176.094 0.085 0.000 1.098 123 V CA 1.778 64.125 62.300 0.079 0.000 1.121 123 V CB -0.490 31.370 31.823 0.063 0.000 0.714 123 V HN 0.134 nan 8.190 nan 0.000 0.487 124 N N 0.323 119.095 118.700 0.121 0.000 2.230 124 N HA 0.337 5.077 4.740 0.001 0.000 0.202 124 N C -0.055 175.492 175.510 0.060 0.000 1.119 124 N CA -0.195 52.914 53.050 0.097 0.000 0.851 124 N CB 0.608 39.178 38.487 0.139 0.000 0.990 124 N HN 0.486 nan 8.380 nan 0.000 0.497 125 L N 0.495 121.761 121.223 0.070 0.000 2.325 125 L HA 0.490 4.830 4.340 0.001 0.000 0.279 125 L C -0.670 176.228 176.870 0.047 0.000 1.054 125 L CA -0.112 54.748 54.840 0.033 0.000 0.804 125 L CB 1.506 43.587 42.059 0.037 0.000 1.200 125 L HN -0.222 nan 8.230 nan 0.000 0.436 126 S N 4.126 119.850 115.700 0.040 0.000 2.745 126 S HA 0.575 5.045 4.470 0.001 0.000 0.283 126 S C -0.690 173.955 174.600 0.075 0.000 1.170 126 S CA -0.450 57.782 58.200 0.053 0.000 1.119 126 S CB 1.306 64.527 63.200 0.035 0.000 1.035 126 S HN 0.590 nan 8.310 nan 0.000 0.483 127 V N 0.000 119.980 119.914 0.110 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.385 62.300 0.142 0.000 1.235 127 V CB 0.000 31.991 31.823 0.280 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556