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 1opy_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD 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 0.000 175.488 175.510 -0.036 0.000 1.280 2 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 2 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 3 L N 2.385 123.583 121.223 -0.042 0.000 2.500 3 L HA 0.384 4.724 4.340 0.001 0.000 0.272 3 L C -1.584 175.266 176.870 -0.033 0.000 1.149 3 L CA -1.064 53.762 54.840 -0.024 0.000 0.897 3 L CB 0.072 42.124 42.059 -0.013 0.000 1.178 3 L HN 0.646 nan 8.230 nan 0.000 0.473 4 P HA 0.048 nan 4.420 nan 0.000 0.265 4 P C -0.402 176.850 177.300 -0.080 0.000 1.193 4 P CA -0.222 62.803 63.100 -0.125 0.000 0.765 4 P CB 0.155 31.672 31.700 -0.305 0.000 0.823 5 T N -0.696 113.821 114.554 -0.061 0.000 2.732 5 T HA 0.353 4.703 4.350 0.001 0.000 0.287 5 T C 1.606 176.288 174.700 -0.029 0.000 0.993 5 T CA -0.031 62.063 62.100 -0.009 0.000 0.966 5 T CB 0.252 69.120 68.868 0.000 0.000 1.047 5 T HN 0.385 nan 8.240 nan 0.000 0.527 6 A N 0.067 122.900 122.820 0.022 0.000 1.908 6 A HA -0.138 4.182 4.320 0.001 0.000 0.218 6 A C 2.494 180.045 177.584 -0.055 0.000 1.181 6 A CA 1.835 53.847 52.037 -0.041 0.000 0.627 6 A CB -1.188 17.775 19.000 -0.061 0.000 0.818 6 A HN 0.918 nan 8.150 nan 0.000 0.445 7 Q N -0.724 119.057 119.800 -0.031 0.000 2.119 7 Q HA -0.184 4.157 4.340 0.001 0.000 0.201 7 Q C 1.991 177.947 176.000 -0.073 0.000 0.972 7 Q CA 1.599 57.377 55.803 -0.041 0.000 0.847 7 Q CB -0.148 28.576 28.738 -0.023 0.000 0.903 7 Q HN 0.783 nan 8.270 nan 0.000 0.433 8 E N -0.215 119.927 120.200 -0.097 0.000 2.106 8 E HA -0.134 4.216 4.350 0.001 0.000 0.192 8 E C 2.065 178.520 176.600 -0.241 0.000 0.984 8 E CA 1.045 57.357 56.400 -0.147 0.000 0.806 8 E CB 0.101 29.712 29.700 -0.147 0.000 0.750 8 E HN 0.121 nan 8.360 nan 0.000 0.458 9 V N 1.643 121.397 119.914 -0.267 0.000 2.343 9 V HA -0.287 3.833 4.120 0.001 0.000 0.247 9 V C 2.284 178.262 176.094 -0.194 0.000 1.051 9 V CA 1.778 63.859 62.300 -0.365 0.000 1.036 9 V CB -0.483 31.205 31.823 -0.224 0.000 0.654 9 V HN 0.267 nan 8.190 nan 0.000 0.451 10 Q N -0.115 119.619 119.800 -0.110 0.000 2.084 10 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 10 Q C 2.391 178.360 176.000 -0.051 0.000 0.978 10 Q CA 1.726 57.497 55.803 -0.054 0.000 0.844 10 Q CB -0.518 28.198 28.738 -0.037 0.000 0.898 10 Q HN 0.724 nan 8.270 nan 0.000 0.426 11 G N 0.721 109.476 108.800 -0.075 0.000 2.402 11 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 11 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 11 G C 1.414 176.280 174.900 -0.057 0.000 1.162 11 G CA 0.353 45.418 45.100 -0.059 0.000 0.777 11 G HN 0.150 nan 8.290 nan 0.000 0.539 12 L N -0.223 120.930 121.223 -0.116 0.000 2.056 12 L HA -0.007 4.334 4.340 0.001 0.000 0.207 12 L C 3.066 179.973 176.870 0.062 0.000 1.078 12 L CA 1.019 55.810 54.840 -0.081 0.000 0.749 12 L CB -0.269 41.604 42.059 -0.309 0.000 0.901 12 L HN 0.220 nan 8.230 nan 0.000 0.433 13 M N -1.027 118.615 119.600 0.070 0.000 2.254 13 M HA -0.124 4.357 4.480 0.001 0.000 0.265 13 M C 2.416 178.784 176.300 0.113 0.000 1.066 13 M CA 1.498 56.881 55.300 0.138 0.000 1.123 13 M CB -0.385 32.291 32.600 0.126 0.000 1.388 13 M HN 0.297 nan 8.290 nan 0.000 0.425 14 A N 0.385 123.239 122.820 0.055 0.000 1.929 14 A HA -0.153 4.167 4.320 0.001 0.000 0.216 14 A C 2.147 179.745 177.584 0.023 0.000 1.176 14 A CA 1.530 53.586 52.037 0.032 0.000 0.628 14 A CB -0.616 18.391 19.000 0.011 0.000 0.816 14 A HN 0.452 nan 8.150 nan 0.000 0.444 15 R N -1.795 118.724 120.500 0.031 0.000 2.081 15 R HA -0.198 4.142 4.340 0.001 0.000 0.235 15 R C 2.049 178.355 176.300 0.010 0.000 1.131 15 R CA 1.900 58.008 56.100 0.013 0.000 0.960 15 R CB -0.567 29.743 30.300 0.016 0.000 0.856 15 R HN 0.592 nan 8.270 nan 0.000 0.436 16 Y N 0.936 121.203 120.300 -0.056 0.000 2.114 16 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 16 Y C 1.871 177.701 175.900 -0.117 0.000 1.165 16 Y CA 1.692 59.743 58.100 -0.082 0.000 1.148 16 Y CB -0.108 38.309 38.460 -0.072 0.000 0.972 16 Y HN 0.058 nan 8.280 nan 0.000 0.504 17 I N 0.484 120.963 120.570 -0.152 0.000 2.394 17 I HA -0.209 3.961 4.170 0.001 0.000 0.251 17 I C 2.193 178.184 176.117 -0.211 0.000 1.136 17 I CA 1.383 62.525 61.300 -0.264 0.000 1.425 17 I CB -1.276 36.627 38.000 -0.160 0.000 1.079 17 I HN 0.304 nan 8.210 nan 0.000 0.425 18 E N 0.951 121.067 120.200 -0.139 0.000 2.051 18 E HA -0.151 4.199 4.350 0.001 0.000 0.192 18 E C 2.364 178.883 176.600 -0.136 0.000 0.991 18 E CA 1.057 57.394 56.400 -0.104 0.000 0.799 18 E CB -0.222 29.438 29.700 -0.066 0.000 0.748 18 E HN 0.386 nan 8.360 nan 0.000 0.449 19 L N -0.512 120.600 121.223 -0.185 0.000 2.056 19 L HA -0.154 4.186 4.340 0.001 0.000 0.207 19 L C 2.292 179.018 176.870 -0.239 0.000 1.078 19 L CA 0.710 55.430 54.840 -0.200 0.000 0.749 19 L CB -0.456 41.472 42.059 -0.219 0.000 0.901 19 L HN 0.085 nan 8.230 nan 0.000 0.433 20 V N 0.036 119.740 119.914 -0.351 0.000 2.358 20 V HA -0.298 3.822 4.120 0.001 0.000 0.246 20 V C 2.193 178.198 176.094 -0.149 0.000 1.047 20 V CA 2.090 64.221 62.300 -0.281 0.000 1.035 20 V CB -0.455 31.149 31.823 -0.365 0.000 0.658 20 V HN 0.468 nan 8.190 nan 0.000 0.452 21 D N 0.486 120.805 120.400 -0.135 0.000 2.097 21 D HA -0.159 4.481 4.640 0.001 0.000 0.195 21 D C 2.016 178.280 176.300 -0.061 0.000 0.989 21 D CA 1.883 55.838 54.000 -0.075 0.000 0.827 21 D CB -0.070 40.693 40.800 -0.062 0.000 0.966 21 D HN 0.376 nan 8.370 nan 0.000 0.456 22 V N -3.068 116.804 119.914 -0.071 0.000 2.719 22 V HA 0.293 4.414 4.120 0.001 0.000 0.252 22 V C 1.678 177.740 176.094 -0.053 0.000 1.065 22 V CA 0.958 63.226 62.300 -0.054 0.000 1.086 22 V CB -0.690 31.102 31.823 -0.052 0.000 0.700 22 V HN 0.355 nan 8.190 nan 0.000 0.467 23 G N 0.661 109.419 108.800 -0.070 0.000 2.171 23 G HA2 -0.232 3.728 3.960 0.001 0.000 0.238 23 G HA3 -0.232 3.728 3.960 0.001 0.000 0.238 23 G C -0.130 174.735 174.900 -0.058 0.000 1.039 23 G CA 0.277 45.342 45.100 -0.059 0.000 0.759 23 G HN 0.643 nan 8.290 nan 0.000 0.501 24 D N 0.369 120.723 120.400 -0.077 0.000 2.483 24 D HA 0.360 5.001 4.640 0.001 0.000 0.220 24 D C 1.923 178.174 176.300 -0.081 0.000 1.173 24 D CA -0.531 53.429 54.000 -0.065 0.000 0.964 24 D CB -0.224 40.539 40.800 -0.062 0.000 1.046 24 D HN 0.351 nan 8.370 nan 0.000 0.517 25 I N 1.801 122.336 120.570 -0.058 0.000 2.208 25 I HA -0.291 3.879 4.170 0.001 0.000 0.245 25 I C 2.065 178.155 176.117 -0.045 0.000 1.097 25 I CA 1.124 62.392 61.300 -0.053 0.000 1.363 25 I CB 0.020 38.023 38.000 0.004 0.000 1.051 25 I HN 0.349 nan 8.210 nan 0.000 0.413 26 E N 0.777 120.963 120.200 -0.023 0.000 2.106 26 E HA -0.179 4.172 4.350 0.001 0.000 0.192 26 E C 2.334 178.927 176.600 -0.012 0.000 0.984 26 E CA 1.194 57.589 56.400 -0.008 0.000 0.806 26 E CB -0.176 29.522 29.700 -0.002 0.000 0.750 26 E HN 0.543 nan 8.360 nan 0.000 0.458 27 A N 0.951 123.753 122.820 -0.031 0.000 1.968 27 A HA -0.101 4.219 4.320 0.001 0.000 0.217 27 A C 2.119 179.684 177.584 -0.032 0.000 1.169 27 A CA 0.730 52.750 52.037 -0.028 0.000 0.638 27 A CB -0.380 18.596 19.000 -0.040 0.000 0.812 27 A HN 0.109 nan 8.150 nan 0.000 0.446 28 I N -0.360 120.159 120.570 -0.085 0.000 2.163 28 I HA -0.201 3.969 4.170 0.001 0.000 0.240 28 I C 2.291 178.435 176.117 0.045 0.000 1.081 28 I CA 1.153 62.384 61.300 -0.116 0.000 1.353 28 I CB -0.376 37.381 38.000 -0.405 0.000 1.054 28 I HN 0.132 nan 8.210 nan 0.000 0.407 29 V N 0.435 120.364 119.914 0.026 0.000 2.469 29 V HA -0.311 3.810 4.120 0.001 0.000 0.251 29 V C 2.365 178.564 176.094 0.174 0.000 1.064 29 V CA 1.928 64.308 62.300 0.133 0.000 1.066 29 V CB -0.720 31.147 31.823 0.073 0.000 0.667 29 V HN 0.463 nan 8.190 nan 0.000 0.461 30 Q N -0.774 119.085 119.800 0.098 0.000 2.369 30 Q HA -0.013 4.327 4.340 0.001 0.000 0.206 30 Q C 2.008 178.057 176.000 0.082 0.000 0.963 30 Q CA 1.213 57.063 55.803 0.078 0.000 0.894 30 Q CB -0.190 28.572 28.738 0.040 0.000 0.965 30 Q HN 0.593 nan 8.270 nan 0.000 0.475 31 M N -0.759 118.892 119.600 0.085 0.000 2.419 31 M HA -0.016 4.464 4.480 0.001 0.000 0.264 31 M C -0.339 175.925 176.300 -0.060 0.000 1.082 31 M CA 0.422 55.729 55.300 0.012 0.000 1.119 31 M CB 0.256 32.841 32.600 -0.025 0.000 1.398 31 M HN 0.077 nan 8.290 nan 0.000 0.453 32 Y N 0.137 120.456 120.300 0.032 0.000 2.307 32 Y HA 0.416 4.966 4.550 0.000 0.000 0.324 32 Y C 0.691 176.592 175.900 0.002 0.000 1.238 32 Y CA -1.116 56.986 58.100 0.004 0.000 1.280 32 Y CB 0.517 38.982 38.460 0.009 0.000 1.248 32 Y HN 0.025 nan 8.280 nan 0.000 0.508 33 A N 1.090 124.004 122.820 0.156 0.000 2.366 33 A HA 0.091 4.411 4.320 0.001 0.000 0.249 33 A C 0.962 178.584 177.584 0.063 0.000 1.084 33 A CA 0.010 52.101 52.037 0.091 0.000 0.794 33 A CB -0.180 18.864 19.000 0.073 0.000 1.034 33 A HN 0.951 nan 8.150 nan 0.000 0.491 34 D N -0.056 120.364 120.400 0.032 0.000 2.221 34 D HA -0.175 4.465 4.640 0.001 0.000 0.204 34 D C 0.407 176.675 176.300 -0.052 0.000 0.982 34 D CA 1.496 55.500 54.000 0.007 0.000 0.857 34 D CB 0.043 40.853 40.800 0.016 0.000 0.934 34 D HN 0.548 nan 8.370 nan 0.000 0.475 35 D N -0.187 120.159 120.400 -0.088 0.000 2.593 35 D HA 0.279 4.919 4.640 0.001 0.000 0.241 35 D C 0.281 176.286 176.300 -0.491 0.000 1.257 35 D CA -0.583 53.244 54.000 -0.288 0.000 0.828 35 D CB -0.332 40.487 40.800 0.032 0.000 1.049 35 D HN 0.313 nan 8.370 nan 0.000 0.490 36 A N 0.759 123.424 122.820 -0.260 0.000 2.429 36 A HA 0.519 4.839 4.320 0.001 0.000 0.242 36 A C 0.720 178.156 177.584 -0.246 0.000 1.088 36 A CA 0.134 52.089 52.037 -0.136 0.000 0.784 36 A CB 0.126 19.190 19.000 0.107 0.000 1.038 36 A HN 0.383 nan 8.150 nan 0.000 0.501 37 T N -1.843 112.658 114.554 -0.089 0.000 2.887 37 T HA 0.650 5.000 4.350 0.001 0.000 0.288 37 T C -0.768 173.889 174.700 -0.071 0.000 1.021 37 T CA -0.703 61.356 62.100 -0.067 0.000 1.000 37 T CB 1.353 70.239 68.868 0.029 0.000 1.034 37 T HN 0.725 nan 8.240 nan 0.000 0.467 38 V N 2.103 121.930 119.914 -0.145 0.000 2.638 38 V HA 0.503 4.623 4.120 0.001 0.000 0.306 38 V C -0.653 175.318 176.094 -0.204 0.000 1.052 38 V CA -0.786 61.403 62.300 -0.185 0.000 0.885 38 V CB 1.926 33.522 31.823 -0.378 0.000 0.999 38 V HN 1.040 nan 8.190 nan 0.000 0.424 39 E N 3.190 123.311 120.200 -0.133 0.000 2.331 39 E HA 0.398 4.748 4.350 0.001 0.000 0.243 39 E C -1.442 175.097 176.600 -0.101 0.000 0.925 39 E CA -0.381 55.940 56.400 -0.132 0.000 0.760 39 E CB 1.492 31.152 29.700 -0.066 0.000 1.254 39 E HN 0.563 nan 8.360 nan 0.000 0.419 40 D N 3.958 124.274 120.400 -0.139 0.000 2.476 40 D HA 0.222 4.862 4.640 0.001 0.000 0.251 40 D C -2.539 173.810 176.300 0.081 0.000 1.291 40 D CA -1.921 52.104 54.000 0.041 0.000 0.939 40 D CB 1.736 42.591 40.800 0.092 0.000 1.221 40 D HN 0.143 nan 8.370 nan 0.000 0.567 41 P HA 0.266 nan 4.420 nan 0.000 0.279 41 P C -0.098 177.032 177.300 -0.283 0.000 1.252 41 P CA -0.632 62.274 63.100 -0.323 0.000 0.811 41 P CB 0.793 31.850 31.700 -1.071 0.000 1.035 42 F N 1.210 120.898 119.950 -0.435 0.000 2.607 42 F HA 0.319 4.846 4.527 0.000 0.000 0.374 42 F C 1.424 177.030 175.800 -0.323 0.000 1.104 42 F CA 2.204 59.951 58.000 -0.422 0.000 1.296 42 F CB -0.010 38.559 39.000 -0.719 0.000 1.085 42 F HN 0.734 nan 8.300 nan 0.000 0.584 43 G N 3.379 111.571 108.800 -1.014 0.000 2.352 43 G HA2 -0.215 3.745 3.960 0.001 0.000 0.204 43 G HA3 -0.215 3.745 3.960 0.001 0.000 0.204 43 G C -0.040 174.593 174.900 -0.445 0.000 1.004 43 G CA -0.103 44.590 45.100 -0.679 0.000 0.648 43 G HN 0.725 nan 8.290 nan 0.000 0.491 44 Q N 2.082 121.655 119.800 -0.380 0.000 2.260 44 Q HA 0.579 4.919 4.340 0.001 0.000 0.242 44 Q C -2.068 173.786 176.000 -0.244 0.000 0.932 44 Q CA -1.736 53.913 55.803 -0.257 0.000 0.891 44 Q CB 1.290 29.906 28.738 -0.203 0.000 1.222 44 Q HN 0.321 nan 8.270 nan 0.000 0.453 45 P HA 0.113 nan 4.420 nan 0.000 0.268 45 P C -2.524 174.690 177.300 -0.143 0.000 1.205 45 P CA -0.989 62.021 63.100 -0.151 0.000 0.771 45 P CB 0.064 31.698 31.700 -0.110 0.000 0.858 46 P HA 0.209 nan 4.420 nan 0.000 0.272 46 P C -0.146 177.095 177.300 -0.097 0.000 1.230 46 P CA -0.143 62.887 63.100 -0.117 0.000 0.788 46 P CB 0.721 32.377 31.700 -0.072 0.000 0.949 47 I N -1.266 119.224 120.570 -0.134 0.000 2.460 47 I HA 0.588 4.758 4.170 0.001 0.000 0.298 47 I C -0.428 175.661 176.117 -0.047 0.000 0.989 47 I CA -0.957 60.283 61.300 -0.101 0.000 1.173 47 I CB 1.638 39.533 38.000 -0.175 0.000 1.338 47 I HN 0.367 nan 8.210 nan 0.000 0.456 48 H N 3.698 122.714 119.070 -0.090 0.000 2.572 48 H HA 0.730 5.286 4.556 0.000 0.000 0.359 48 H C -0.045 175.254 175.328 -0.049 0.000 1.134 48 H CA 0.642 56.651 56.048 -0.065 0.000 1.187 48 H CB 1.785 31.521 29.762 -0.044 0.000 1.597 48 H HN 1.238 nan 8.280 nan 0.000 0.524 49 G N 2.980 111.513 108.800 -0.445 0.000 2.705 49 G HA2 -0.220 3.741 3.960 0.001 0.000 0.686 49 G HA3 -0.220 3.741 3.960 0.001 0.000 0.686 49 G C 0.434 175.268 174.900 -0.110 0.000 1.285 49 G CA -0.117 44.853 45.100 -0.216 0.000 0.800 49 G HN 0.795 nan 8.290 nan 0.000 0.611 50 R N 0.237 120.699 120.500 -0.062 0.000 2.105 50 R HA -0.127 4.213 4.340 0.001 0.000 0.239 50 R C 2.466 178.769 176.300 0.006 0.000 1.135 50 R CA 1.928 58.015 56.100 -0.022 0.000 0.967 50 R CB -0.148 30.160 30.300 0.014 0.000 0.861 50 R HN 0.783 nan 8.270 nan 0.000 0.442 51 E N 1.002 121.211 120.200 0.016 0.000 2.038 51 E HA -0.261 4.089 4.350 0.001 0.000 0.195 51 E C 1.914 178.535 176.600 0.036 0.000 1.000 51 E CA 1.454 57.872 56.400 0.030 0.000 0.803 51 E CB 0.083 29.802 29.700 0.032 0.000 0.750 51 E HN 0.389 nan 8.360 nan 0.000 0.448 52 Q N -0.035 119.780 119.800 0.025 0.000 2.167 52 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 52 Q C 2.292 178.315 176.000 0.038 0.000 0.970 52 Q CA 1.184 57.003 55.803 0.027 0.000 0.855 52 Q CB 0.000 28.745 28.738 0.011 0.000 0.911 52 Q HN 0.426 nan 8.270 nan 0.000 0.438 53 I N 0.275 120.845 120.570 0.001 0.000 2.286 53 I HA -0.229 3.941 4.170 0.001 0.000 0.245 53 I C 2.357 178.614 176.117 0.233 0.000 1.104 53 I CA 0.806 62.123 61.300 0.029 0.000 1.397 53 I CB -0.318 37.579 38.000 -0.173 0.000 1.072 53 I HN 0.147 nan 8.210 nan 0.000 0.417 54 A N 0.817 123.730 122.820 0.156 0.000 1.902 54 A HA -0.148 4.173 4.320 0.001 0.000 0.217 54 A C 2.549 180.230 177.584 0.161 0.000 1.181 54 A CA 1.777 53.919 52.037 0.175 0.000 0.623 54 A CB -0.791 18.266 19.000 0.096 0.000 0.818 54 A HN 0.416 nan 8.150 nan 0.000 0.443 55 A N -0.863 122.028 122.820 0.118 0.000 1.877 55 A HA -0.075 4.245 4.320 0.001 0.000 0.216 55 A C 2.060 179.696 177.584 0.087 0.000 1.186 55 A CA 1.692 53.781 52.037 0.086 0.000 0.620 55 A CB -0.800 18.241 19.000 0.069 0.000 0.822 55 A HN 0.791 nan 8.150 nan 0.000 0.443 56 F N -0.564 119.358 119.950 -0.047 0.000 2.095 56 F HA -0.228 4.299 4.527 0.000 0.000 0.298 56 F C 2.080 177.780 175.800 -0.168 0.000 1.104 56 F CA 1.914 59.831 58.000 -0.138 0.000 1.232 56 F CB -0.524 38.332 39.000 -0.240 0.000 0.987 56 F HN 0.286 nan 8.300 nan 0.000 0.475 57 Y N 0.123 120.361 120.300 -0.102 0.000 2.293 57 Y HA -0.088 4.462 4.550 0.001 0.000 0.291 57 Y C 2.749 178.549 175.900 -0.167 0.000 1.137 57 Y CA 1.695 59.677 58.100 -0.198 0.000 1.202 57 Y CB -0.702 37.764 38.460 0.010 0.000 0.990 57 Y HN 0.013 nan 8.280 nan 0.000 0.537 58 R N 0.084 120.612 120.500 0.048 0.000 2.092 58 R HA -0.225 4.116 4.340 0.001 0.000 0.231 58 R C 2.260 178.530 176.300 -0.049 0.000 1.119 58 R CA 1.651 57.758 56.100 0.012 0.000 0.970 58 R CB -0.143 30.173 30.300 0.026 0.000 0.864 58 R HN 0.291 nan 8.270 nan 0.000 0.440 59 Q N -0.863 118.878 119.800 -0.099 0.000 2.079 59 Q HA -0.046 4.295 4.340 0.001 0.000 0.200 59 Q C 1.810 177.703 176.000 -0.179 0.000 0.974 59 Q CA 1.999 57.729 55.803 -0.121 0.000 0.840 59 Q CB -0.358 28.308 28.738 -0.121 0.000 0.898 59 Q HN 0.427 nan 8.270 nan 0.000 0.430 60 G N -0.546 108.064 108.800 -0.317 0.000 2.421 60 G HA2 0.035 3.995 3.960 0.001 0.000 0.217 60 G HA3 0.035 3.995 3.960 0.001 0.000 0.217 60 G C 0.191 174.988 174.900 -0.172 0.000 1.143 60 G CA 0.431 45.335 45.100 -0.327 0.000 0.784 60 G HN 0.198 nan 8.290 nan 0.000 0.541 66 V N 3.903 123.812 119.914 -0.009 0.000 2.760 66 V HA 0.613 4.733 4.120 0.001 0.000 0.309 66 V C -0.760 175.330 176.094 -0.008 0.000 1.077 66 V CA -0.840 61.454 62.300 -0.010 0.000 0.910 66 V CB 2.033 33.844 31.823 -0.020 0.000 1.008 66 V HN 0.702 nan 8.190 nan 0.000 0.424 67 R N 3.230 123.731 120.500 0.001 0.000 2.628 67 R HA 0.945 5.286 4.340 0.001 0.000 0.288 67 R C -1.058 175.258 176.300 0.027 0.000 0.980 67 R CA -0.609 55.494 56.100 0.005 0.000 0.891 67 R CB 2.357 32.661 30.300 0.006 0.000 1.188 67 R HN 0.776 nan 8.270 nan 0.000 0.450 68 A N 2.093 124.929 122.820 0.027 0.000 2.386 68 A HA 0.779 5.100 4.320 0.001 0.000 0.311 68 A C -0.711 176.911 177.584 0.062 0.000 1.068 68 A CA -0.685 51.398 52.037 0.078 0.000 0.743 68 A CB 1.323 20.358 19.000 0.059 0.000 1.258 68 A HN 1.085 nan 8.150 nan 0.000 0.429 69 C N 0.807 120.182 119.300 0.124 0.000 2.985 69 C HA 0.743 5.203 4.460 0.001 0.000 0.314 69 C C -0.471 174.615 174.990 0.160 0.000 1.215 69 C CA -1.017 58.058 59.018 0.095 0.000 1.414 69 C CB -0.190 27.590 27.740 0.067 0.000 1.842 69 C HN 0.895 nan 8.230 nan 0.000 0.477 70 L N 2.732 124.027 121.223 0.119 0.000 2.453 70 L HA 0.316 4.657 4.340 0.001 0.000 0.272 70 L C 1.568 178.514 176.870 0.127 0.000 1.182 70 L CA 0.634 55.565 54.840 0.152 0.000 0.858 70 L CB 1.542 43.657 42.059 0.093 0.000 1.120 70 L HN 1.056 nan 8.230 nan 0.000 0.474 71 T N -1.458 113.179 114.554 0.138 0.000 3.134 71 T HA 0.451 4.802 4.350 0.001 0.000 0.260 71 T C 0.368 175.110 174.700 0.069 0.000 1.027 71 T CA 0.026 62.179 62.100 0.088 0.000 0.913 71 T CB 0.382 69.295 68.868 0.075 0.000 1.046 71 T HN 0.750 nan 8.240 nan 0.000 0.553 72 G N 1.720 110.566 108.800 0.076 0.000 2.466 72 G HA2 0.555 4.515 3.960 0.001 0.000 0.291 72 G HA3 0.555 4.515 3.960 0.001 0.000 0.291 72 G C -3.315 171.620 174.900 0.059 0.000 1.460 72 G CA -1.122 44.012 45.100 0.057 0.000 0.791 72 G HN 0.017 nan 8.290 nan 0.000 0.505 73 P HA 0.352 nan 4.420 nan 0.000 0.272 73 P C -0.003 177.323 177.300 0.042 0.000 1.230 73 P CA -0.215 62.906 63.100 0.036 0.000 0.788 73 P CB 1.236 32.948 31.700 0.021 0.000 0.949 74 V N 3.235 123.171 119.914 0.037 0.000 2.508 74 V HA 0.130 4.250 4.120 0.001 0.000 0.281 74 V C 0.958 177.063 176.094 0.018 0.000 1.041 74 V CA 0.009 62.334 62.300 0.041 0.000 1.016 74 V CB -0.116 31.728 31.823 0.035 0.000 0.984 74 V HN 0.461 nan 8.190 nan 0.000 0.478 75 R N 3.613 124.124 120.500 0.018 0.000 2.254 75 R HA 0.719 5.059 4.340 0.001 0.000 0.318 75 R C -0.134 176.157 176.300 -0.016 0.000 1.031 75 R CA 0.110 56.206 56.100 -0.006 0.000 0.905 75 R CB 1.342 31.637 30.300 -0.008 0.000 1.050 75 R HN 0.898 nan 8.270 nan 0.000 0.456 76 A N 1.615 124.405 122.820 -0.050 0.000 2.435 76 A HA 0.671 4.991 4.320 0.001 0.000 0.304 76 A C -0.439 177.054 177.584 -0.152 0.000 1.064 76 A CA -0.650 51.345 52.037 -0.069 0.000 0.727 76 A CB 1.373 20.332 19.000 -0.069 0.000 1.284 76 A HN 0.765 nan 8.150 nan 0.000 0.415 77 S N 0.408 116.020 115.700 -0.146 0.000 2.718 77 S HA 0.514 4.984 4.470 0.001 0.000 0.292 77 S C 0.217 174.648 174.600 -0.282 0.000 1.125 77 S CA -0.521 57.535 58.200 -0.240 0.000 1.013 77 S CB 0.403 63.543 63.200 -0.099 0.000 1.192 77 S HN 0.677 nan 8.310 nan 0.000 0.535 78 H N 0.557 119.628 119.070 0.002 0.000 2.551 78 H HA 0.230 4.787 4.556 0.001 0.000 0.271 78 H C 0.533 175.862 175.328 0.001 0.000 0.984 78 H CA 0.543 56.589 56.048 -0.004 0.000 1.164 78 H CB -0.398 29.361 29.762 -0.006 0.000 1.437 78 H HN 0.834 nan 8.280 nan 0.000 0.550 79 N N -0.518 118.233 118.700 0.086 0.000 2.380 79 N HA 0.176 4.916 4.740 0.001 0.000 0.255 79 N C 0.732 176.280 175.510 0.063 0.000 1.158 79 N CA 0.223 53.313 53.050 0.066 0.000 0.878 79 N CB 0.781 39.300 38.487 0.054 0.000 1.138 79 N HN 0.074 nan 8.380 nan 0.000 0.509 80 G N -0.034 108.806 108.800 0.067 0.000 2.160 80 G HA2 -0.277 3.683 3.960 0.001 0.000 0.251 80 G HA3 -0.277 3.683 3.960 0.001 0.000 0.251 80 G C -0.119 174.899 174.900 0.197 0.000 1.008 80 G CA 0.058 45.227 45.100 0.116 0.000 0.724 80 G HN 0.490 nan 8.290 nan 0.000 0.514 81 C N -0.635 118.740 119.300 0.124 0.000 2.529 81 C HA 0.998 5.458 4.460 0.001 0.000 0.329 81 C C 0.801 175.857 174.990 0.110 0.000 1.194 81 C CA 0.246 59.337 59.018 0.122 0.000 1.779 81 C CB 1.464 29.236 27.740 0.054 0.000 2.322 81 C HN 1.193 nan 8.230 nan 0.000 0.500 82 G N 0.195 109.071 108.800 0.126 0.000 2.704 82 G HA2 0.833 4.794 3.960 0.001 0.000 0.293 82 G HA3 0.833 4.794 3.960 0.001 0.000 0.293 82 G C -1.843 173.104 174.900 0.078 0.000 1.421 82 G CA -0.130 45.030 45.100 0.100 0.000 0.870 82 G HN 1.223 nan 8.290 nan 0.000 0.492 83 A N 0.693 123.551 122.820 0.062 0.000 2.486 83 A HA 0.893 5.213 4.320 0.001 0.000 0.300 83 A C -0.458 177.180 177.584 0.091 0.000 1.048 83 A CA -0.510 51.569 52.037 0.071 0.000 0.696 83 A CB 1.551 20.567 19.000 0.027 0.000 1.278 83 A HN 1.788 nan 8.150 nan 0.000 0.405 84 M N 1.588 121.276 119.600 0.148 0.000 2.421 84 M HA 0.753 5.233 4.480 0.001 0.000 0.287 84 M C -3.199 173.264 176.300 0.271 0.000 1.183 84 M CA -1.764 53.646 55.300 0.182 0.000 0.916 84 M CB 2.961 35.671 32.600 0.184 0.000 1.701 84 M HN 0.323 nan 8.290 nan 0.000 0.470 85 P HA 0.617 nan 4.420 nan 0.000 0.298 85 P C -1.764 175.718 177.300 0.303 0.000 1.314 85 P CA -0.155 63.057 63.100 0.186 0.000 0.854 85 P CB 0.922 32.677 31.700 0.092 0.000 1.019 86 F N 0.080 120.074 119.950 0.074 0.000 2.711 86 F HA 0.757 5.285 4.527 0.001 0.000 0.313 86 F C -1.288 174.538 175.800 0.043 0.000 1.141 86 F CA -1.492 56.545 58.000 0.062 0.000 0.941 86 F CB 1.645 40.695 39.000 0.083 0.000 1.349 86 F HN 0.281 nan 8.300 nan 0.000 0.464 87 R N 1.562 122.153 120.500 0.153 0.000 2.670 87 R HA 0.857 5.197 4.340 0.001 0.000 0.289 87 R C -2.311 174.064 176.300 0.125 0.000 0.965 87 R CA -0.812 55.299 56.100 0.019 0.000 0.899 87 R CB 2.291 32.604 30.300 0.022 0.000 1.173 87 R HN 0.747 nan 8.270 nan 0.000 0.456 88 V N 3.311 123.238 119.914 0.022 0.000 2.540 88 V HA 0.372 4.492 4.120 0.001 0.000 0.302 88 V C -0.650 175.437 176.094 -0.012 0.000 1.035 88 V CA -0.724 61.603 62.300 0.044 0.000 0.873 88 V CB 1.774 33.608 31.823 0.018 0.000 0.992 88 V HN 0.823 nan 8.190 nan 0.000 0.428 89 E N 6.164 126.367 120.200 0.005 0.000 2.158 89 E HA 0.686 5.037 4.350 0.001 0.000 0.271 89 E C -0.581 176.017 176.600 -0.003 0.000 0.911 89 E CA -0.597 55.802 56.400 -0.000 0.000 0.767 89 E CB 2.226 31.933 29.700 0.012 0.000 1.120 89 E HN 0.660 nan 8.360 nan 0.000 0.405 90 M N -0.159 119.441 119.600 -0.000 0.000 3.053 90 M HA 0.578 5.058 4.480 0.001 0.000 0.281 90 M C -1.499 174.828 176.300 0.045 0.000 1.304 90 M CA -1.068 54.238 55.300 0.009 0.000 0.767 90 M CB 1.120 33.709 32.600 -0.018 0.000 1.730 90 M HN 0.179 nan 8.290 nan 0.000 0.437 91 V N 1.744 121.698 119.914 0.067 0.000 2.398 91 V HA 0.267 4.388 4.120 0.001 0.000 0.282 91 V C -1.770 174.432 176.094 0.180 0.000 1.014 91 V CA -0.179 62.180 62.300 0.099 0.000 0.838 91 V CB 1.268 33.128 31.823 0.060 0.000 1.018 91 V HN 0.803 nan 8.190 nan 0.000 0.432 92 W N 6.335 127.625 121.300 -0.016 0.000 2.433 92 W HA 0.372 5.032 4.660 0.000 0.000 0.331 92 W C 0.768 177.283 176.519 -0.007 0.000 1.110 92 W CA -1.029 56.309 57.345 -0.012 0.000 1.450 92 W CB -0.542 28.912 29.460 -0.010 0.000 1.348 92 W HN 0.853 nan 8.180 nan 0.000 0.415 93 N N 4.730 123.517 118.700 0.146 0.000 2.641 93 N HA -0.224 4.516 4.740 0.001 0.000 0.267 93 N C 1.042 176.510 175.510 -0.071 0.000 1.087 93 N CA 0.652 53.679 53.050 -0.038 0.000 0.731 93 N CB -0.914 37.438 38.487 -0.224 0.000 0.886 93 N HN 0.924 nan 8.380 nan 0.000 0.547 94 G N 0.166 108.961 108.800 -0.010 0.000 2.550 94 G HA2 -0.425 3.535 3.960 0.001 0.000 0.233 94 G HA3 -0.425 3.535 3.960 0.001 0.000 0.233 94 G C 0.051 174.944 174.900 -0.011 0.000 1.170 94 G CA 0.784 45.874 45.100 -0.017 0.000 0.693 94 G HN 0.600 nan 8.290 nan 0.000 0.512 95 Q N 2.668 122.452 119.800 -0.028 0.000 2.294 95 Q HA 0.495 4.835 4.340 0.001 0.000 0.257 95 Q C -2.306 173.728 176.000 0.056 0.000 0.955 95 Q CA -2.000 53.798 55.803 -0.007 0.000 0.936 95 Q CB 1.598 30.303 28.738 -0.054 0.000 1.188 95 Q HN 0.365 nan 8.270 nan 0.000 0.420 96 P HA 0.090 nan 4.420 nan 0.000 0.281 96 P C -0.798 176.547 177.300 0.075 0.000 1.252 96 P CA -0.284 62.853 63.100 0.062 0.000 0.778 96 P CB 0.537 32.259 31.700 0.037 0.000 0.895 97 C N 1.441 120.794 119.300 0.088 0.000 3.044 97 C HA 0.985 5.445 4.460 0.001 0.000 0.315 97 C C -0.332 174.676 174.990 0.030 0.000 1.320 97 C CA -0.971 58.094 59.018 0.080 0.000 1.582 97 C CB 1.319 29.145 27.740 0.144 0.000 2.039 97 C HN 0.676 nan 8.230 nan 0.000 0.466 98 A N 0.620 123.447 122.820 0.012 0.000 2.454 98 A HA 0.895 5.216 4.320 0.001 0.000 0.302 98 A C -1.551 175.999 177.584 -0.057 0.000 1.079 98 A CA -0.463 51.562 52.037 -0.021 0.000 0.731 98 A CB 1.530 20.527 19.000 -0.006 0.000 1.299 98 A HN 1.545 nan 8.150 nan 0.000 0.413 99 L N 1.340 122.497 121.223 -0.111 0.000 2.438 99 L HA 0.524 4.864 4.340 0.001 0.000 0.270 99 L C -1.650 175.103 176.870 -0.194 0.000 0.972 99 L CA -0.224 54.508 54.840 -0.181 0.000 0.831 99 L CB 2.031 43.875 42.059 -0.358 0.000 1.273 99 L HN 0.652 nan 8.230 nan 0.000 0.405 100 D N 4.592 124.911 120.400 -0.135 0.000 2.249 100 D HA 0.543 5.183 4.640 0.001 0.000 0.246 100 D C -0.654 175.535 176.300 -0.185 0.000 1.114 100 D CA 0.095 54.005 54.000 -0.150 0.000 0.854 100 D CB 2.203 42.969 40.800 -0.057 0.000 1.132 100 D HN 0.272 nan 8.370 nan 0.000 0.461 101 V N 2.699 122.364 119.914 -0.414 0.000 2.962 101 V HA 0.518 4.638 4.120 0.001 0.000 0.313 101 V C -0.012 175.868 176.094 -0.355 0.000 1.099 101 V CA -0.856 61.210 62.300 -0.389 0.000 0.971 101 V CB 2.679 34.051 31.823 -0.751 0.000 1.028 101 V HN 0.391 nan 8.190 nan 0.000 0.430 102 I N 1.986 122.565 120.570 0.016 0.000 2.447 102 I HA 0.438 4.608 4.170 0.001 0.000 0.287 102 I C -1.310 175.014 176.117 0.344 0.000 1.023 102 I CA -0.346 61.049 61.300 0.158 0.000 1.083 102 I CB 1.999 40.065 38.000 0.111 0.000 1.245 102 I HN 0.571 nan 8.210 nan 0.000 0.434 103 D N 5.431 126.091 120.400 0.433 0.000 2.168 103 D HA 0.479 5.119 4.640 0.001 0.000 0.246 103 D C -0.707 175.735 176.300 0.237 0.000 1.050 103 D CA -0.068 54.159 54.000 0.377 0.000 0.857 103 D CB 2.571 43.604 40.800 0.387 0.000 1.169 103 D HN -0.001 nan 8.370 nan 0.000 0.453 104 V N 3.641 123.672 119.914 0.195 0.000 2.448 104 V HA 0.493 4.613 4.120 0.001 0.000 0.295 104 V C -0.089 176.020 176.094 0.026 0.000 1.025 104 V CA -0.511 61.859 62.300 0.117 0.000 0.859 104 V CB 1.380 33.295 31.823 0.153 0.000 0.988 104 V HN 0.452 nan 8.190 nan 0.000 0.431 105 M N 4.703 124.281 119.600 -0.037 0.000 2.530 105 M HA 0.622 5.103 4.480 0.001 0.000 0.307 105 M C -0.643 175.543 176.300 -0.190 0.000 1.161 105 M CA -0.587 54.591 55.300 -0.204 0.000 0.903 105 M CB 2.965 35.305 32.600 -0.434 0.000 1.711 105 M HN 0.537 nan 8.290 nan 0.000 0.451 106 R N 1.713 122.048 120.500 -0.274 0.000 2.480 106 R HA 0.663 5.003 4.340 0.001 0.000 0.306 106 R C -1.907 174.222 176.300 -0.286 0.000 0.958 106 R CA -0.334 55.684 56.100 -0.136 0.000 0.861 106 R CB 1.251 31.523 30.300 -0.047 0.000 1.171 106 R HN 0.523 nan 8.270 nan 0.000 0.445 107 F N 2.039 121.968 119.950 -0.035 0.000 2.440 107 F HA 0.257 4.784 4.527 0.000 0.000 0.328 107 F C 0.693 176.480 175.800 -0.023 0.000 1.070 107 F CA -0.302 57.675 58.000 -0.038 0.000 1.011 107 F CB 1.119 40.092 39.000 -0.045 0.000 1.226 107 F HN 0.614 nan 8.300 nan 0.000 0.491 108 D N -0.275 120.222 120.400 0.163 0.000 2.529 108 D HA 0.102 4.742 4.640 0.001 0.000 0.273 108 D C 0.756 177.064 176.300 0.014 0.000 1.197 108 D CA -0.544 53.500 54.000 0.074 0.000 1.070 108 D CB 0.170 41.016 40.800 0.075 0.000 1.134 108 D HN 0.558 nan 8.370 nan 0.000 0.590 109 E N -0.475 119.645 120.200 -0.133 0.000 2.501 109 E HA -0.236 4.115 4.350 0.001 0.000 0.203 109 E C 0.215 176.582 176.600 -0.388 0.000 1.072 109 E CA 1.148 57.388 56.400 -0.268 0.000 0.885 109 E CB -0.788 28.704 29.700 -0.347 0.000 0.813 109 E HN 0.681 nan 8.360 nan 0.000 0.556 110 H N -1.018 118.081 119.070 0.049 0.000 2.893 110 H HA 0.355 4.911 4.556 0.001 0.000 0.270 110 H C 0.994 176.351 175.328 0.048 0.000 1.095 110 H CA 0.070 56.142 56.048 0.041 0.000 1.186 110 H CB 1.421 31.207 29.762 0.040 0.000 1.562 110 H HN 0.308 nan 8.280 nan 0.000 0.536 111 G N 1.298 110.185 108.800 0.145 0.000 2.136 111 G HA2 -0.277 3.683 3.960 0.001 0.000 0.242 111 G HA3 -0.277 3.683 3.960 0.001 0.000 0.242 111 G C 0.058 175.112 174.900 0.255 0.000 0.989 111 G CA -0.320 44.858 45.100 0.130 0.000 0.682 111 G HN 0.290 nan 8.290 nan 0.000 0.522 112 R N -0.605 120.052 120.500 0.261 0.000 2.668 112 R HA 0.593 4.933 4.340 0.001 0.000 0.279 112 R C 0.563 176.904 176.300 0.068 0.000 0.976 112 R CA -1.042 55.166 56.100 0.180 0.000 0.978 112 R CB 1.274 31.646 30.300 0.120 0.000 1.133 112 R HN 0.236 nan 8.270 nan 0.000 0.484 113 I N 2.519 122.962 120.570 -0.213 0.000 2.505 113 I HA -0.104 4.066 4.170 0.001 0.000 0.287 113 I C 1.670 177.659 176.117 -0.214 0.000 1.104 113 I CA 0.518 61.479 61.300 -0.565 0.000 1.387 113 I CB 0.664 38.100 38.000 -0.940 0.000 1.404 113 I HN 0.622 nan 8.210 nan 0.000 0.528 114 Q N 3.723 123.415 119.800 -0.179 0.000 2.204 114 Q HA 0.007 4.347 4.340 0.001 0.000 0.198 114 Q C 0.492 176.477 176.000 -0.025 0.000 0.946 114 Q CA 0.830 56.606 55.803 -0.045 0.000 0.859 114 Q CB 0.651 29.375 28.738 -0.023 0.000 0.946 114 Q HN 0.718 nan 8.270 nan 0.000 0.474 115 T N 0.046 114.554 114.554 -0.077 0.000 2.956 115 T HA 0.479 4.829 4.350 0.001 0.000 0.312 115 T C -1.799 172.867 174.700 -0.057 0.000 1.151 115 T CA -0.692 61.392 62.100 -0.027 0.000 1.024 115 T CB 1.476 70.338 68.868 -0.010 0.000 1.140 115 T HN 0.129 nan 8.240 nan 0.000 0.473 116 M N 3.876 123.484 119.600 0.014 0.000 2.326 116 M HA 0.511 4.992 4.480 0.001 0.000 0.292 116 M C -1.882 174.438 176.300 0.034 0.000 1.081 116 M CA -0.372 54.935 55.300 0.012 0.000 0.919 116 M CB 2.023 34.680 32.600 0.095 0.000 1.634 116 M HN 0.796 nan 8.290 nan 0.000 0.451 117 Q N 2.569 122.396 119.800 0.045 0.000 2.337 117 Q HA 0.808 5.148 4.340 0.001 0.000 0.270 117 Q C -1.124 174.899 176.000 0.038 0.000 1.043 117 Q CA -0.683 55.132 55.803 0.021 0.000 0.794 117 Q CB 2.542 31.267 28.738 -0.022 0.000 1.281 117 Q HN 0.776 nan 8.270 nan 0.000 0.446 118 A N 2.495 125.333 122.820 0.031 0.000 2.303 118 A HA 0.636 4.956 4.320 0.001 0.000 0.320 118 A C -1.595 176.017 177.584 0.047 0.000 1.192 118 A CA -0.415 51.741 52.037 0.200 0.000 0.821 118 A CB 0.404 19.655 19.000 0.418 0.000 1.188 118 A HN 0.663 nan 8.150 nan 0.000 0.492 119 Y N 3.825 124.255 120.300 0.216 0.000 2.353 119 Y HA 0.587 5.138 4.550 0.000 0.000 0.340 119 Y C 0.158 176.201 175.900 0.239 0.000 0.972 119 Y CA 0.110 58.283 58.100 0.123 0.000 1.157 119 Y CB 0.814 39.293 38.460 0.031 0.000 1.157 119 Y HN 0.790 nan 8.280 nan 0.000 0.495 120 W N 1.142 122.510 121.300 0.114 0.000 3.138 120 W HA 0.544 5.204 4.660 0.000 0.000 0.332 120 W C -1.746 174.798 176.519 0.041 0.000 1.090 120 W CA -0.764 56.612 57.345 0.052 0.000 1.091 120 W CB 0.532 29.990 29.460 -0.003 0.000 1.445 120 W HN 0.563 nan 8.180 nan 0.000 0.559 121 S N -0.483 115.331 115.700 0.190 0.000 2.757 121 S HA 0.366 4.836 4.470 0.001 0.000 0.285 121 S C 0.172 174.931 174.600 0.265 0.000 1.196 121 S CA -0.263 57.918 58.200 -0.032 0.000 0.856 121 S CB 2.178 65.328 63.200 -0.084 0.000 1.212 121 S HN 0.427 nan 8.310 nan 0.000 0.516 122 E N 0.943 121.235 120.200 0.154 0.000 2.265 122 E HA -0.070 4.281 4.350 0.001 0.000 0.196 122 E C 1.847 178.529 176.600 0.137 0.000 0.996 122 E CA 1.328 57.829 56.400 0.170 0.000 0.832 122 E CB -0.721 29.047 29.700 0.113 0.000 0.756 122 E HN 0.654 nan 8.360 nan 0.000 0.491 123 V N -1.351 118.630 119.914 0.112 0.000 2.913 123 V HA -0.129 3.992 4.120 0.001 0.000 0.260 123 V C 0.835 176.987 176.094 0.096 0.000 1.098 123 V CA 1.647 63.999 62.300 0.088 0.000 1.121 123 V CB -0.524 31.339 31.823 0.066 0.000 0.714 123 V HN 0.127 nan 8.190 nan 0.000 0.487 124 N N 0.052 118.834 118.700 0.137 0.000 2.230 124 N HA 0.394 5.134 4.740 0.001 0.000 0.202 124 N C -0.003 175.555 175.510 0.080 0.000 1.119 124 N CA -0.108 53.011 53.050 0.115 0.000 0.851 124 N CB 0.669 39.254 38.487 0.164 0.000 0.990 124 N HN 0.458 nan 8.380 nan 0.000 0.497 125 L N 0.531 121.811 121.223 0.094 0.000 2.322 125 L HA 0.460 4.800 4.340 0.001 0.000 0.279 125 L C -0.685 176.223 176.870 0.064 0.000 1.036 125 L CA -0.378 54.500 54.840 0.062 0.000 0.807 125 L CB 1.342 43.456 42.059 0.092 0.000 1.226 125 L HN -0.082 nan 8.230 nan 0.000 0.433 126 S N 3.294 119.024 115.700 0.051 0.000 2.774 126 S HA 0.456 4.926 4.470 0.001 0.000 0.297 126 S C -0.648 173.996 174.600 0.074 0.000 1.143 126 S CA -0.355 57.878 58.200 0.056 0.000 1.090 126 S CB 1.632 64.854 63.200 0.036 0.000 1.019 126 S HN 0.407 nan 8.310 nan 0.000 0.482 127 V N 0.000 119.973 119.914 0.099 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.374 62.300 0.123 0.000 1.235 127 V CB 0.000 31.962 31.823 0.231 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556