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 1pk8_1_G DATA FIRST_RESID 112 DATA SEQUENCE AARVLLVIDE PHTDWAKYFK GKKIHGEIDI KVEQAEFSDL NLVAHANGGF DATA SEQUENCE SVDMEXXXXX XXXVRSLKPD FVLIRQHAFS MARNGDYRSL VIGLQYAGIP DATA SEQUENCE SVNSLHSVYN FCDKPWVFAQ MVRLHKKLGT EEFPLIDQTF YPNHKEMLSS DATA SEQUENCE TTYPVVVKMG HAHSGMGKVK VDNQHDFQDI ASVVALTKTY ATAEPFIDAK DATA SEQUENCE YDVRVQKIGQ NYKAYMRTSV XXNWKTNXXX AMLEQIAMSD RYKLWVDTCS DATA SEQUENCE EIFGGLDICA VEALHGKDGR DHIIEVVGSS MPLIGDHQDE DKQLIVELVV DATA SEQUENCE NKMTQA 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 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.594 177.584 0.017 0.000 1.274 112 A CA 0.000 52.047 52.037 0.017 0.000 0.836 112 A CB 0.000 19.011 19.000 0.018 0.000 0.831 113 A N 2.696 125.523 122.820 0.012 0.000 2.498 113 A HA 0.574 4.894 4.320 0.000 0.000 0.239 113 A C 0.358 177.945 177.584 0.005 0.000 1.068 113 A CA 0.003 52.044 52.037 0.007 0.000 0.766 113 A CB 0.100 19.102 19.000 0.004 0.000 1.003 113 A HN 0.682 nan 8.150 nan 0.000 0.497 114 R N 1.641 122.138 120.500 -0.006 0.000 2.221 114 R HA 0.331 4.671 4.340 0.000 0.000 0.327 114 R C -0.787 175.501 176.300 -0.020 0.000 1.033 114 R CA -0.479 55.617 56.100 -0.008 0.000 0.887 114 R CB 0.786 31.069 30.300 -0.029 0.000 1.057 114 R HN 0.455 nan 8.270 nan 0.000 0.455 115 V N 5.537 125.454 119.914 0.004 0.000 2.455 115 V HA 0.161 4.281 4.120 0.000 0.000 0.273 115 V C 0.183 176.276 176.094 -0.001 0.000 1.045 115 V CA -0.588 61.711 62.300 -0.002 0.000 0.976 115 V CB 0.993 32.828 31.823 0.019 0.000 0.993 115 V HN 0.451 nan 8.190 nan 0.000 0.475 116 L N 6.893 128.078 121.223 -0.062 0.000 2.325 116 L HA 0.657 4.997 4.340 0.000 0.000 0.281 116 L C -0.818 175.999 176.870 -0.089 0.000 1.004 116 L CA -0.402 54.387 54.840 -0.085 0.000 0.823 116 L CB 1.512 43.408 42.059 -0.272 0.000 1.236 116 L HN 0.604 nan 8.230 nan 0.000 0.415 117 L N 6.424 127.616 121.223 -0.052 0.000 2.264 117 L HA 0.612 4.952 4.340 0.000 0.000 0.289 117 L C -1.043 175.746 176.870 -0.134 0.000 1.044 117 L CA -0.055 54.741 54.840 -0.073 0.000 0.807 117 L CB 1.522 43.554 42.059 -0.046 0.000 1.192 117 L HN 0.443 nan 8.230 nan 0.000 0.425 118 V N 7.234 127.053 119.914 -0.159 0.000 2.357 118 V HA 0.395 4.515 4.120 0.000 0.000 0.284 118 V C 0.188 176.143 176.094 -0.231 0.000 1.018 118 V CA -0.398 61.751 62.300 -0.253 0.000 0.841 118 V CB 1.389 33.013 31.823 -0.331 0.000 0.991 118 V HN 0.596 nan 8.190 nan 0.000 0.437 119 I N 5.151 125.533 120.570 -0.315 0.000 2.287 119 I HA 0.504 4.674 4.170 0.000 0.000 0.290 119 I C -0.422 175.494 176.117 -0.336 0.000 1.069 119 I CA 0.334 61.383 61.300 -0.418 0.000 1.237 119 I CB 0.758 38.303 38.000 -0.757 0.000 1.418 119 I HN 0.604 nan 8.210 nan 0.000 0.481 120 D N 4.766 125.057 120.400 -0.182 0.000 2.694 120 D HA 0.147 4.787 4.640 0.000 0.000 0.260 120 D C -0.749 175.569 176.300 0.031 0.000 1.250 120 D CA -0.552 53.422 54.000 -0.043 0.000 0.763 120 D CB 1.543 42.404 40.800 0.102 0.000 1.311 120 D HN 0.549 nan 8.370 nan 0.000 0.420 121 E N 0.897 121.136 120.200 0.066 0.000 2.435 121 E HA 0.224 4.574 4.350 0.000 0.000 0.256 121 E C -1.653 175.025 176.600 0.130 0.000 1.245 121 E CA -0.952 55.498 56.400 0.084 0.000 0.989 121 E CB 0.654 30.407 29.700 0.088 0.000 0.983 121 E HN 0.193 nan 8.360 nan 0.000 0.480 122 P HA -0.164 nan 4.420 nan 0.000 0.236 122 P C 1.098 178.460 177.300 0.104 0.000 1.177 122 P CA 0.988 64.149 63.100 0.102 0.000 0.773 122 P CB -0.073 31.666 31.700 0.065 0.000 0.878 123 H N 1.192 120.282 119.070 0.035 0.000 2.353 123 H HA -0.046 4.510 4.556 0.000 0.000 0.298 123 H C -0.224 175.098 175.328 -0.010 0.000 1.103 123 H CA 1.335 57.390 56.048 0.012 0.000 1.293 123 H CB -0.357 29.413 29.762 0.013 0.000 1.372 123 H HN 0.018 nan 8.280 nan 0.000 0.501 124 T N 1.879 116.543 114.554 0.183 0.000 2.767 124 T HA 0.075 4.425 4.350 0.000 0.000 0.284 124 T C -0.585 174.071 174.700 -0.072 0.000 0.973 124 T CA -0.646 61.455 62.100 0.002 0.000 0.996 124 T CB 1.507 70.279 68.868 -0.160 0.000 0.927 124 T HN 0.188 nan 8.240 nan 0.000 0.456 125 D N 2.272 122.619 120.400 -0.089 0.000 2.441 125 D HA 0.163 4.803 4.640 0.000 0.000 0.221 125 D C 0.160 176.485 176.300 0.042 0.000 1.156 125 D CA -0.697 53.292 54.000 -0.018 0.000 0.896 125 D CB 0.268 41.027 40.800 -0.068 0.000 1.028 125 D HN 0.584 nan 8.370 nan 0.000 0.509 126 W N 2.987 124.435 121.300 0.246 0.000 2.436 126 W HA 0.016 4.676 4.660 0.000 0.000 0.284 126 W C 2.362 179.101 176.519 0.366 0.000 1.225 126 W CA 0.656 58.214 57.345 0.355 0.000 1.271 126 W CB -0.108 29.540 29.460 0.314 0.000 1.114 126 W HN 0.559 nan 8.180 nan 0.000 0.559 127 A N 0.830 123.896 122.820 0.410 0.000 1.908 127 A HA -0.275 4.045 4.320 0.000 0.000 0.218 127 A C 2.002 179.717 177.584 0.219 0.000 1.181 127 A CA 2.105 54.312 52.037 0.283 0.000 0.627 127 A CB -0.894 18.200 19.000 0.157 0.000 0.818 127 A HN 0.323 nan 8.150 nan 0.000 0.445 128 K N -1.285 119.173 120.400 0.098 0.000 1.971 128 K HA -0.243 4.077 4.320 0.000 0.000 0.221 128 K C 1.820 178.399 176.600 -0.035 0.000 1.050 128 K CA 2.144 58.396 56.287 -0.059 0.000 0.967 128 K CB -0.589 31.748 32.500 -0.271 0.000 0.733 128 K HN 0.411 nan 8.250 nan 0.000 0.445 129 Y N -0.258 120.030 120.300 -0.020 0.000 2.228 129 Y HA -0.216 4.334 4.550 0.000 0.000 0.285 129 Y C 2.032 177.867 175.900 -0.109 0.000 1.178 129 Y CA 1.574 59.610 58.100 -0.108 0.000 1.202 129 Y CB -0.352 37.968 38.460 -0.233 0.000 0.974 129 Y HN 0.142 nan 8.280 nan 0.000 0.527 130 F N -0.090 120.007 119.950 0.245 0.000 2.765 130 F HA 0.123 4.650 4.527 0.000 0.000 0.302 130 F C 1.204 177.057 175.800 0.088 0.000 1.111 130 F CA -0.184 57.913 58.000 0.163 0.000 1.359 130 F CB -0.108 38.989 39.000 0.162 0.000 1.097 130 F HN -0.270 nan 8.300 nan 0.000 0.577 131 K N 0.460 120.985 120.400 0.209 0.000 2.430 131 K HA 0.253 4.573 4.320 0.000 0.000 0.280 131 K C 1.195 177.847 176.600 0.087 0.000 1.063 131 K CA 1.081 57.438 56.287 0.117 0.000 1.071 131 K CB -0.139 32.395 32.500 0.055 0.000 0.899 131 K HN 0.430 nan 8.250 nan 0.000 0.473 132 G N 3.571 112.420 108.800 0.081 0.000 2.279 132 G HA2 -0.207 3.753 3.960 0.000 0.000 0.223 132 G HA3 -0.207 3.753 3.960 0.000 0.000 0.223 132 G C -0.385 174.557 174.900 0.070 0.000 1.015 132 G CA -0.345 44.791 45.100 0.060 0.000 0.621 132 G HN 0.544 nan 8.290 nan 0.000 0.506 133 K N 1.491 121.956 120.400 0.108 0.000 2.412 133 K HA 0.488 4.808 4.320 0.000 0.000 0.281 133 K C 0.201 176.853 176.600 0.087 0.000 1.027 133 K CA 0.549 56.905 56.287 0.115 0.000 0.989 133 K CB 0.962 33.590 32.500 0.214 0.000 0.935 133 K HN 0.529 nan 8.250 nan 0.000 0.475 134 K N 2.290 122.720 120.400 0.051 0.000 2.501 134 K HA 0.420 4.740 4.320 0.000 0.000 0.252 134 K C -0.322 176.273 176.600 -0.008 0.000 0.934 134 K CA -0.555 55.746 56.287 0.024 0.000 0.797 134 K CB 1.791 34.310 32.500 0.031 0.000 1.270 134 K HN 0.383 nan 8.250 nan 0.000 0.431 135 I N 4.120 124.660 120.570 -0.050 0.000 2.421 135 I HA 0.022 4.192 4.170 0.000 0.000 0.291 135 I C 0.365 176.427 176.117 -0.091 0.000 1.089 135 I CA 0.472 61.675 61.300 -0.161 0.000 1.354 135 I CB -0.343 37.519 38.000 -0.230 0.000 1.413 135 I HN 0.868 nan 8.210 nan 0.000 0.513 136 H N 4.102 123.174 119.070 0.004 0.000 3.642 136 H HA -0.194 4.362 4.556 0.000 0.000 0.185 136 H C 1.384 176.717 175.328 0.008 0.000 0.992 136 H CA 0.674 56.725 56.048 0.005 0.000 1.216 136 H CB -1.147 28.618 29.762 0.005 0.000 1.055 136 H HN 1.037 nan 8.280 nan 0.000 0.351 137 G N -0.286 108.578 108.800 0.107 0.000 2.278 137 G HA2 -0.274 3.686 3.960 0.000 0.000 0.210 137 G HA3 -0.274 3.686 3.960 0.000 0.000 0.210 137 G C 0.849 175.783 174.900 0.056 0.000 1.000 137 G CA 0.605 45.747 45.100 0.070 0.000 0.635 137 G HN 0.547 nan 8.290 nan 0.000 0.495 138 E N 0.056 120.295 120.200 0.066 0.000 2.568 138 E HA 0.254 4.604 4.350 0.000 0.000 0.220 138 E C 0.800 177.427 176.600 0.045 0.000 0.869 138 E CA -0.150 56.279 56.400 0.048 0.000 1.268 138 E CB 0.131 29.857 29.700 0.043 0.000 1.252 138 E HN 0.492 nan 8.360 nan 0.000 0.606 139 I N 3.861 124.464 120.570 0.055 0.000 2.379 139 I HA 0.104 4.274 4.170 0.000 0.000 0.290 139 I C 0.252 176.379 176.117 0.017 0.000 1.063 139 I CA -0.171 61.153 61.300 0.039 0.000 1.351 139 I CB 0.450 38.479 38.000 0.049 0.000 1.410 139 I HN -0.136 nan 8.210 nan 0.000 0.505 140 D N 7.083 127.492 120.400 0.016 0.000 2.377 140 D HA 0.420 5.060 4.640 0.000 0.000 0.245 140 D C -0.103 176.194 176.300 -0.005 0.000 1.196 140 D CA 0.122 54.130 54.000 0.012 0.000 0.962 140 D CB 1.900 42.710 40.800 0.017 0.000 1.127 140 D HN 0.304 nan 8.370 nan 0.000 0.471 141 I N 1.204 121.771 120.570 -0.005 0.000 2.439 141 I HA 0.114 4.284 4.170 0.000 0.000 0.285 141 I C -0.210 175.888 176.117 -0.032 0.000 1.021 141 I CA -0.897 60.377 61.300 -0.044 0.000 1.091 141 I CB 1.685 39.639 38.000 -0.077 0.000 1.242 141 I HN -0.037 nan 8.210 nan 0.000 0.439 142 K N 6.013 126.390 120.400 -0.039 0.000 2.211 142 K HA 0.503 4.823 4.320 0.000 0.000 0.275 142 K C -1.215 175.358 176.600 -0.046 0.000 1.024 142 K CA -0.381 55.894 56.287 -0.020 0.000 0.887 142 K CB 1.376 33.870 32.500 -0.009 0.000 1.084 142 K HN 0.346 nan 8.250 nan 0.000 0.463 143 V N 5.326 125.228 119.914 -0.019 0.000 2.347 143 V HA 0.319 4.439 4.120 0.000 0.000 0.280 143 V C -0.380 175.722 176.094 0.013 0.000 1.021 143 V CA -0.729 61.556 62.300 -0.025 0.000 0.847 143 V CB 1.247 33.094 31.823 0.041 0.000 0.990 143 V HN 0.728 nan 8.190 nan 0.000 0.444 144 E N 4.328 124.524 120.200 -0.008 0.000 2.166 144 E HA 0.468 4.818 4.350 0.000 0.000 0.275 144 E C -0.693 175.909 176.600 0.003 0.000 0.941 144 E CA -0.340 56.063 56.400 0.005 0.000 0.784 144 E CB 2.649 32.346 29.700 -0.004 0.000 1.115 144 E HN 0.678 nan 8.360 nan 0.000 0.399 145 Q N 0.931 120.747 119.800 0.027 0.000 2.394 145 Q HA 0.737 5.077 4.340 0.000 0.000 0.273 145 Q C -1.693 174.310 176.000 0.006 0.000 1.089 145 Q CA -0.707 55.114 55.803 0.030 0.000 0.812 145 Q CB 2.121 30.931 28.738 0.120 0.000 1.353 145 Q HN 0.631 nan 8.270 nan 0.000 0.438 146 A N 2.279 125.079 122.820 -0.033 0.000 2.549 146 A HA 0.394 4.714 4.320 0.000 0.000 0.291 146 A C -1.700 175.813 177.584 -0.118 0.000 1.034 146 A CA -0.815 51.194 52.037 -0.047 0.000 0.655 146 A CB 1.118 20.092 19.000 -0.042 0.000 1.299 146 A HN 0.738 nan 8.150 nan 0.000 0.427 147 E N -0.171 119.970 120.200 -0.099 0.000 2.250 147 E HA 0.474 4.824 4.350 0.000 0.000 0.265 147 E C -0.114 176.365 176.600 -0.202 0.000 1.033 147 E CA -0.744 55.562 56.400 -0.157 0.000 0.888 147 E CB 0.565 30.232 29.700 -0.054 0.000 1.151 147 E HN 0.481 nan 8.360 nan 0.000 0.412 148 F N 1.158 120.902 119.950 -0.343 0.000 2.154 148 F HA -0.225 4.302 4.527 0.000 0.000 0.301 148 F C 2.615 178.130 175.800 -0.477 0.000 1.087 148 F CA 1.781 59.410 58.000 -0.618 0.000 1.274 148 F CB -0.513 37.620 39.000 -1.445 0.000 1.009 148 F HN 0.411 nan 8.300 nan 0.000 0.485 149 S N -1.434 114.206 115.700 -0.099 0.000 2.507 149 S HA -0.113 4.357 4.470 0.000 0.000 0.235 149 S C 1.116 175.804 174.600 0.147 0.000 0.988 149 S CA 1.203 59.528 58.200 0.208 0.000 0.944 149 S CB -0.353 62.997 63.200 0.250 0.000 0.762 149 S HN 0.364 nan 8.310 nan 0.000 0.526 150 D N 0.867 121.312 120.400 0.074 0.000 2.368 150 D HA 0.364 5.004 4.640 0.000 0.000 0.218 150 D C -0.040 176.296 176.300 0.061 0.000 1.112 150 D CA 0.077 54.115 54.000 0.062 0.000 0.834 150 D CB 0.438 41.259 40.800 0.035 0.000 0.953 150 D HN 0.407 nan 8.370 nan 0.000 0.505 151 L N 0.202 121.476 121.223 0.086 0.000 2.323 151 L HA 0.487 4.827 4.340 0.000 0.000 0.265 151 L C -0.045 176.900 176.870 0.125 0.000 1.012 151 L CA -0.724 54.171 54.840 0.091 0.000 0.820 151 L CB 2.099 44.207 42.059 0.082 0.000 1.334 151 L HN -0.222 nan 8.230 nan 0.000 0.427 152 N N 0.854 119.614 118.700 0.099 0.000 2.961 152 N HA 0.745 5.485 4.740 0.000 0.000 0.245 152 N C -1.866 173.689 175.510 0.075 0.000 1.404 152 N CA -0.381 52.723 53.050 0.090 0.000 0.880 152 N CB 2.487 41.016 38.487 0.070 0.000 1.461 152 N HN 0.479 nan 8.380 nan 0.000 0.510 153 L N -1.520 119.738 121.223 0.058 0.000 2.654 153 L HA 0.876 5.216 4.340 0.000 0.000 0.257 153 L C -1.444 175.431 176.870 0.009 0.000 1.093 153 L CA -0.956 53.919 54.840 0.058 0.000 0.903 153 L CB 1.157 43.270 42.059 0.090 0.000 1.520 153 L HN 0.158 nan 8.230 nan 0.000 0.402 154 V N -0.259 119.657 119.914 0.004 0.000 2.777 154 V HA 0.963 5.083 4.120 0.000 0.000 0.306 154 V C -1.112 174.903 176.094 -0.131 0.000 1.112 154 V CA 0.380 62.617 62.300 -0.106 0.000 0.917 154 V CB 1.642 33.409 31.823 -0.094 0.000 1.018 154 V HN 1.469 nan 8.190 nan 0.000 0.426 155 A N 5.572 128.224 122.820 -0.281 0.000 2.401 155 A HA 0.950 5.270 4.320 0.000 0.000 0.310 155 A C -1.155 176.268 177.584 -0.269 0.000 1.075 155 A CA -0.567 51.383 52.037 -0.144 0.000 0.746 155 A CB 1.487 20.494 19.000 0.011 0.000 1.277 155 A HN 0.963 nan 8.150 nan 0.000 0.425 156 H N 1.026 120.265 119.070 0.281 0.000 2.622 156 H HA 0.534 5.090 4.556 0.000 0.000 0.363 156 H C 1.097 176.590 175.328 0.274 0.000 1.151 156 H CA 0.037 56.243 56.048 0.264 0.000 1.184 156 H CB 2.188 32.047 29.762 0.161 0.000 1.643 156 H HN 0.776 nan 8.280 nan 0.000 0.531 157 A N 2.894 125.921 122.820 0.346 0.000 1.940 157 A HA -0.270 4.050 4.320 0.000 0.000 0.219 157 A C 1.822 179.461 177.584 0.091 0.000 1.176 157 A CA 1.909 54.010 52.037 0.107 0.000 0.631 157 A CB -0.730 18.308 19.000 0.063 0.000 0.814 157 A HN 0.837 nan 8.150 nan 0.000 0.446 158 N N -1.051 117.731 118.700 0.137 0.000 2.635 158 N HA 0.203 4.943 4.740 0.000 0.000 0.191 158 N C 1.049 176.626 175.510 0.112 0.000 1.155 158 N CA 1.715 54.821 53.050 0.093 0.000 0.927 158 N CB -0.384 38.142 38.487 0.065 0.000 0.976 158 N HN 0.849 nan 8.380 nan 0.000 0.448 159 G N -2.193 106.705 108.800 0.163 0.000 2.254 159 G HA2 -0.180 3.780 3.960 0.000 0.000 0.225 159 G HA3 -0.180 3.780 3.960 0.000 0.000 0.225 159 G C 0.397 175.496 174.900 0.332 0.000 1.003 159 G CA -0.123 45.092 45.100 0.191 0.000 0.622 159 G HN 0.780 nan 8.290 nan 0.000 0.507 160 G N 0.535 109.519 108.800 0.307 0.000 2.441 160 G HA2 0.699 4.659 3.960 0.000 0.000 0.243 160 G HA3 0.699 4.659 3.960 0.000 0.000 0.243 160 G C -0.255 174.980 174.900 0.557 0.000 1.281 160 G CA 0.616 45.918 45.100 0.337 0.000 0.854 160 G HN 1.700 nan 8.290 nan 0.000 0.560 161 F N -0.730 119.339 119.950 0.198 0.000 2.807 161 F HA 0.765 5.292 4.527 0.000 0.000 0.316 161 F C -0.771 175.073 175.800 0.073 0.000 1.162 161 F CA -1.246 56.816 58.000 0.104 0.000 0.910 161 F CB 1.492 40.525 39.000 0.055 0.000 1.314 161 F HN 0.781 nan 8.300 nan 0.000 0.454 162 S N 1.149 116.894 115.700 0.075 0.000 2.543 162 S HA 0.716 5.186 4.470 0.000 0.000 0.273 162 S C -2.349 172.319 174.600 0.113 0.000 1.152 162 S CA -0.521 57.652 58.200 -0.046 0.000 0.910 162 S CB 1.529 64.706 63.200 -0.039 0.000 1.105 162 S HN 1.018 nan 8.310 nan 0.000 0.465 163 V N 4.613 124.588 119.914 0.102 0.000 2.384 163 V HA 0.484 4.604 4.120 0.000 0.000 0.287 163 V C -0.718 175.410 176.094 0.057 0.000 1.020 163 V CA -0.676 61.690 62.300 0.111 0.000 0.850 163 V CB 1.572 33.478 31.823 0.139 0.000 0.987 163 V HN 0.884 nan 8.190 nan 0.000 0.436 164 D N 5.365 125.796 120.400 0.051 0.000 2.177 164 D HA 0.432 5.072 4.640 0.000 0.000 0.247 164 D C -0.314 176.009 176.300 0.039 0.000 1.063 164 D CA -0.163 53.859 54.000 0.037 0.000 0.867 164 D CB 2.301 43.122 40.800 0.035 0.000 1.168 164 D HN 0.417 nan 8.370 nan 0.000 0.445 165 M N 2.277 121.894 119.600 0.029 0.000 2.321 165 M HA 0.215 4.695 4.480 0.000 0.000 0.315 165 M C -0.542 175.773 176.300 0.026 0.000 1.052 165 M CA -0.188 55.128 55.300 0.026 0.000 0.936 165 M CB 1.661 34.272 32.600 0.017 0.000 1.639 165 M HN 0.676 nan 8.290 nan 0.000 0.433 176 R N 2.041 122.549 120.500 0.014 0.000 2.532 176 R HA 0.897 5.237 4.340 0.000 0.000 0.295 176 R C -0.118 176.187 176.300 0.010 0.000 0.968 176 R CA -0.451 55.655 56.100 0.010 0.000 0.916 176 R CB 2.089 32.394 30.300 0.008 0.000 1.124 176 R HN 0.601 nan 8.270 nan 0.000 0.463 177 S N 3.231 118.933 115.700 0.003 0.000 2.549 177 S HA 0.734 5.204 4.470 0.000 0.000 0.297 177 S C -0.048 174.544 174.600 -0.013 0.000 1.115 177 S CA -0.897 57.302 58.200 -0.001 0.000 1.059 177 S CB 1.147 64.342 63.200 -0.008 0.000 1.046 177 S HN 0.661 nan 8.310 nan 0.000 0.506 178 L N -1.172 120.042 121.223 -0.014 0.000 2.397 178 L HA 0.734 5.074 4.340 0.000 0.000 0.251 178 L C -1.026 175.812 176.870 -0.053 0.000 1.064 178 L CA -1.218 53.607 54.840 -0.025 0.000 0.859 178 L CB 1.682 43.743 42.059 0.002 0.000 1.468 178 L HN 0.580 nan 8.230 nan 0.000 0.411 179 K N 0.905 121.265 120.400 -0.066 0.000 2.646 179 K HA 0.441 4.761 4.320 0.000 0.000 0.210 179 K C -2.642 174.026 176.600 0.114 0.000 1.020 179 K CA -1.492 54.724 56.287 -0.119 0.000 1.040 179 K CB 1.423 33.713 32.500 -0.351 0.000 1.253 179 K HN 0.355 nan 8.250 nan 0.000 0.532 180 P HA 0.016 nan 4.420 nan 0.000 0.268 180 P C -0.151 177.282 177.300 0.221 0.000 1.205 180 P CA -0.025 63.178 63.100 0.172 0.000 0.771 180 P CB 0.766 32.539 31.700 0.123 0.000 0.858 181 D N 0.934 121.430 120.400 0.160 0.000 2.367 181 D HA 0.145 4.785 4.640 0.000 0.000 0.207 181 D C -0.075 176.349 176.300 0.206 0.000 1.034 181 D CA 0.879 54.981 54.000 0.170 0.000 0.861 181 D CB 0.265 41.147 40.800 0.136 0.000 0.943 181 D HN 0.265 nan 8.370 nan 0.000 0.515 182 F N 0.171 120.107 119.950 -0.024 0.000 2.703 182 F HA 0.269 4.796 4.527 0.000 0.000 0.308 182 F C -1.626 174.122 175.800 -0.086 0.000 1.126 182 F CA -0.862 57.102 58.000 -0.060 0.000 0.959 182 F CB 1.494 40.445 39.000 -0.082 0.000 1.297 182 F HN -0.424 nan 8.300 nan 0.000 0.441 183 V N 4.329 124.111 119.914 -0.221 0.000 2.789 183 V HA 0.622 4.742 4.120 0.000 0.000 0.311 183 V C -1.484 174.570 176.094 -0.066 0.000 1.073 183 V CA -0.833 61.397 62.300 -0.116 0.000 0.921 183 V CB 1.958 33.680 31.823 -0.168 0.000 1.009 183 V HN 0.624 nan 8.190 nan 0.000 0.426 184 L N 5.466 126.635 121.223 -0.090 0.000 2.342 184 L HA 0.649 4.989 4.340 0.000 0.000 0.276 184 L C -0.789 175.953 176.870 -0.214 0.000 0.997 184 L CA 0.094 54.854 54.840 -0.133 0.000 0.838 184 L CB 1.102 43.018 42.059 -0.239 0.000 1.224 184 L HN 0.567 nan 8.230 nan 0.000 0.416 185 I N 5.917 126.390 120.570 -0.161 0.000 2.306 185 I HA 0.408 4.578 4.170 0.000 0.000 0.288 185 I C 0.647 176.676 176.117 -0.146 0.000 1.036 185 I CA -0.516 60.688 61.300 -0.159 0.000 1.221 185 I CB 0.918 38.896 38.000 -0.037 0.000 1.385 185 I HN 0.611 nan 8.210 nan 0.000 0.472 186 R N 3.499 123.887 120.500 -0.185 0.000 2.334 186 R HA 0.192 4.532 4.340 0.000 0.000 0.212 186 R C 0.330 176.549 176.300 -0.136 0.000 0.897 186 R CA 0.071 56.091 56.100 -0.134 0.000 1.056 186 R CB 0.361 30.610 30.300 -0.085 0.000 1.046 186 R HN 0.609 nan 8.270 nan 0.000 0.513 187 Q N 0.387 120.116 119.800 -0.118 0.000 2.266 187 Q HA 0.169 4.509 4.340 0.000 0.000 0.261 187 Q C -0.768 175.316 176.000 0.139 0.000 0.985 187 Q CA -0.649 55.129 55.803 -0.042 0.000 0.873 187 Q CB 1.164 29.885 28.738 -0.029 0.000 1.306 187 Q HN 0.169 nan 8.270 nan 0.000 0.447 188 H N 1.665 120.838 119.070 0.171 0.000 2.964 188 H HA 0.032 4.588 4.556 0.000 0.000 0.328 188 H C 0.220 175.736 175.328 0.314 0.000 1.030 188 H CA 0.681 56.818 56.048 0.148 0.000 1.445 188 H CB 1.373 31.070 29.762 -0.108 0.000 1.449 188 H HN 0.836 nan 8.280 nan 0.000 0.581 189 A N 4.234 127.292 122.820 0.396 0.000 2.072 189 A HA 0.020 4.340 4.320 0.000 0.000 0.216 189 A C 0.250 178.002 177.584 0.280 0.000 1.156 189 A CA 0.591 52.690 52.037 0.103 0.000 0.701 189 A CB 0.183 19.231 19.000 0.081 0.000 0.816 189 A HN 0.446 nan 8.150 nan 0.000 0.458 190 F N -1.368 118.731 119.950 0.249 0.000 2.601 190 F HA 0.624 5.151 4.527 0.000 0.000 0.309 190 F C -0.588 175.462 175.800 0.417 0.000 1.089 190 F CA -0.862 57.259 58.000 0.202 0.000 0.940 190 F CB 1.891 40.901 39.000 0.017 0.000 1.273 190 F HN -0.118 nan 8.300 nan 0.000 0.450 191 S N 4.877 120.191 115.700 -0.643 0.000 2.535 191 S HA 0.429 4.899 4.470 0.000 0.000 0.272 191 S C -0.303 173.761 174.600 -0.895 0.000 1.149 191 S CA -0.672 57.181 58.200 -0.580 0.000 0.888 191 S CB 1.347 64.453 63.200 -0.158 0.000 1.110 191 S HN 0.737 nan 8.310 nan 0.000 0.463 192 M N 2.896 122.101 119.600 -0.658 0.000 2.568 192 M HA 0.255 4.735 4.480 0.000 0.000 0.226 192 M C 0.684 176.827 176.300 -0.261 0.000 1.148 192 M CA 0.065 55.094 55.300 -0.450 0.000 1.007 192 M CB -0.394 32.022 32.600 -0.307 0.000 1.651 192 M HN 0.641 nan 8.290 nan 0.000 0.488 193 A N 0.853 123.532 122.820 -0.235 0.000 2.279 193 A HA 0.499 4.819 4.320 0.000 0.000 0.303 193 A C 0.114 177.628 177.584 -0.116 0.000 1.108 193 A CA -0.594 51.360 52.037 -0.139 0.000 0.830 193 A CB 0.528 19.468 19.000 -0.099 0.000 1.106 193 A HN 0.408 nan 8.150 nan 0.000 0.493 194 R N 1.118 121.571 120.500 -0.077 0.000 2.523 194 R HA -0.038 4.302 4.340 0.000 0.000 0.281 194 R C 0.077 176.341 176.300 -0.060 0.000 0.969 194 R CA 1.171 57.234 56.100 -0.062 0.000 1.093 194 R CB -0.340 29.938 30.300 -0.037 0.000 0.917 194 R HN 0.948 nan 8.270 nan 0.000 0.408 195 N N 0.842 119.492 118.700 -0.084 0.000 2.741 195 N HA -0.191 4.549 4.740 0.000 0.000 0.250 195 N C 0.406 175.792 175.510 -0.207 0.000 1.115 195 N CA 0.432 53.414 53.050 -0.113 0.000 0.724 195 N CB -0.560 37.918 38.487 -0.015 0.000 1.090 195 N HN 0.859 nan 8.380 nan 0.000 0.558 196 G N -0.419 108.242 108.800 -0.232 0.000 3.324 196 G HA2 0.011 3.971 3.960 0.000 0.000 0.251 196 G HA3 0.011 3.971 3.960 0.000 0.000 0.251 196 G C -0.172 174.521 174.900 -0.345 0.000 1.072 196 G CA -0.011 44.959 45.100 -0.217 0.000 0.787 196 G HN 0.229 nan 8.290 nan 0.000 0.537 197 D N 0.525 120.676 120.400 -0.415 0.000 2.456 197 D HA 0.244 4.884 4.640 0.000 0.000 0.219 197 D C -0.376 175.667 176.300 -0.427 0.000 1.126 197 D CA -0.703 53.232 54.000 -0.109 0.000 0.890 197 D CB 0.464 41.305 40.800 0.069 0.000 1.025 197 D HN 0.215 nan 8.370 nan 0.000 0.511 198 Y N 1.939 122.208 120.300 -0.051 0.000 2.636 198 Y HA 0.270 4.820 4.550 0.000 0.000 0.260 198 Y C 1.993 177.735 175.900 -0.263 0.000 1.177 198 Y CA -0.405 57.534 58.100 -0.270 0.000 1.209 198 Y CB 0.303 38.295 38.460 -0.779 0.000 1.166 198 Y HN 0.227 nan 8.280 nan 0.000 0.531 199 R N 0.100 120.556 120.500 -0.073 0.000 2.127 199 R HA -0.172 4.168 4.340 0.000 0.000 0.238 199 R C 2.377 178.665 176.300 -0.020 0.000 1.134 199 R CA 1.744 57.788 56.100 -0.094 0.000 0.975 199 R CB -0.227 29.920 30.300 -0.255 0.000 0.865 199 R HN 0.383 nan 8.270 nan 0.000 0.447 200 S N 0.540 116.226 115.700 -0.023 0.000 2.423 200 S HA -0.073 4.397 4.470 0.000 0.000 0.231 200 S C 1.929 176.543 174.600 0.024 0.000 1.014 200 S CA 0.833 59.031 58.200 -0.003 0.000 0.965 200 S CB -0.258 62.932 63.200 -0.016 0.000 0.785 200 S HN 0.246 nan 8.310 nan 0.000 0.495 201 L N 0.780 122.036 121.223 0.054 0.000 2.179 201 L HA 0.048 4.388 4.340 0.000 0.000 0.208 201 L C 2.591 179.526 176.870 0.109 0.000 1.096 201 L CA 0.549 55.452 54.840 0.105 0.000 0.779 201 L CB -0.511 41.669 42.059 0.202 0.000 0.922 201 L HN 0.247 nan 8.230 nan 0.000 0.443 202 V N 0.251 120.220 119.914 0.092 0.000 2.358 202 V HA -0.253 3.867 4.120 0.000 0.000 0.246 202 V C 2.324 178.466 176.094 0.080 0.000 1.047 202 V CA 1.592 63.960 62.300 0.113 0.000 1.035 202 V CB -0.187 31.714 31.823 0.129 0.000 0.658 202 V HN 0.293 nan 8.190 nan 0.000 0.452 203 I N 0.792 121.407 120.570 0.074 0.000 2.179 203 I HA -0.176 3.994 4.170 0.000 0.000 0.242 203 I C 2.631 178.774 176.117 0.043 0.000 1.088 203 I CA 1.803 63.126 61.300 0.038 0.000 1.357 203 I CB -0.997 37.024 38.000 0.035 0.000 1.051 203 I HN 0.409 nan 8.210 nan 0.000 0.409 204 G N 1.036 109.846 108.800 0.016 0.000 2.440 204 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 204 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 204 G C 1.726 176.624 174.900 -0.002 0.000 1.154 204 G CA 0.527 45.619 45.100 -0.013 0.000 0.767 204 G HN 0.273 nan 8.290 nan 0.000 0.552 205 L N -0.305 120.915 121.223 -0.007 0.000 2.141 205 L HA -0.084 4.256 4.340 0.000 0.000 0.209 205 L C 2.917 179.724 176.870 -0.105 0.000 1.094 205 L CA 1.317 56.114 54.840 -0.072 0.000 0.763 205 L CB -0.252 41.789 42.059 -0.031 0.000 0.908 205 L HN 0.265 nan 8.230 nan 0.000 0.437 206 Q N -0.631 119.143 119.800 -0.045 0.000 2.083 206 Q HA -0.235 4.105 4.340 0.000 0.000 0.198 206 Q C 2.085 178.057 176.000 -0.047 0.000 0.969 206 Q CA 1.558 57.325 55.803 -0.060 0.000 0.838 206 Q CB -0.408 28.300 28.738 -0.050 0.000 0.900 206 Q HN 0.440 nan 8.270 nan 0.000 0.436 207 Y N -0.187 120.036 120.300 -0.129 0.000 2.256 207 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 207 Y C 1.794 177.610 175.900 -0.140 0.000 1.155 207 Y CA 1.607 59.640 58.100 -0.113 0.000 1.203 207 Y CB -0.222 38.184 38.460 -0.090 0.000 0.980 207 Y HN 0.237 nan 8.280 nan 0.000 0.530 208 A N -0.876 121.924 122.820 -0.032 0.000 2.251 208 A HA 0.326 4.647 4.320 0.000 0.000 0.209 208 A C 1.816 179.200 177.584 -0.333 0.000 1.187 208 A CA 0.702 52.575 52.037 -0.273 0.000 0.823 208 A CB -1.119 17.436 19.000 -0.742 0.000 0.846 208 A HN 0.779 nan 8.150 nan 0.000 0.486 209 G N -0.257 108.409 108.800 -0.224 0.000 2.198 209 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 209 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 209 G C 0.050 174.824 174.900 -0.209 0.000 1.025 209 G CA 0.367 45.357 45.100 -0.183 0.000 0.769 209 G HN 0.518 nan 8.290 nan 0.000 0.507 210 I N 1.293 121.695 120.570 -0.280 0.000 2.416 210 I HA 0.225 4.395 4.170 0.000 0.000 0.288 210 I C -1.588 174.361 176.117 -0.281 0.000 1.051 210 I CA -2.049 59.091 61.300 -0.267 0.000 1.375 210 I CB 0.929 38.754 38.000 -0.292 0.000 1.407 210 I HN -0.079 nan 8.210 nan 0.000 0.516 211 P HA 0.152 nan 4.420 nan 0.000 0.271 211 P C -0.613 176.088 177.300 -0.998 0.000 1.218 211 P CA -0.180 62.611 63.100 -0.515 0.000 0.780 211 P CB 1.017 32.505 31.700 -0.354 0.000 0.901 212 S N 1.094 116.316 115.700 -0.796 0.000 2.638 212 S HA 0.666 5.136 4.470 0.000 0.000 0.274 212 S C -1.736 172.699 174.600 -0.276 0.000 1.157 212 S CA -0.624 57.178 58.200 -0.663 0.000 0.826 212 S CB 1.070 64.083 63.200 -0.311 0.000 1.139 212 S HN 0.088 nan 8.310 nan 0.000 0.474 213 V N 3.803 123.668 119.914 -0.082 0.000 2.488 213 V HA 0.469 4.589 4.120 0.000 0.000 0.293 213 V C -0.491 175.592 176.094 -0.019 0.000 1.027 213 V CA -0.936 61.390 62.300 0.042 0.000 0.862 213 V CB 1.621 33.546 31.823 0.170 0.000 1.008 213 V HN 0.905 nan 8.190 nan 0.000 0.428 214 N N 1.895 120.576 118.700 -0.032 0.000 2.294 214 N HA 0.192 4.932 4.740 0.000 0.000 0.248 214 N C 0.563 176.071 175.510 -0.005 0.000 1.300 214 N CA -0.024 53.020 53.050 -0.010 0.000 0.925 214 N CB 0.528 38.991 38.487 -0.040 0.000 1.188 214 N HN 0.801 nan 8.380 nan 0.000 0.512 215 S N -0.299 115.421 115.700 0.033 0.000 2.558 215 S HA 0.035 4.505 4.470 0.000 0.000 0.288 215 S C 1.714 176.345 174.600 0.052 0.000 1.318 215 S CA -0.468 57.756 58.200 0.039 0.000 1.056 215 S CB 0.071 63.334 63.200 0.106 0.000 0.853 215 S HN 0.436 nan 8.310 nan 0.000 0.505 216 L N 1.123 122.361 121.223 0.025 0.000 2.079 216 L HA -0.142 4.198 4.340 0.000 0.000 0.210 216 L C 2.698 179.631 176.870 0.105 0.000 1.081 216 L CA 2.051 56.920 54.840 0.049 0.000 0.752 216 L CB -0.927 41.136 42.059 0.007 0.000 0.896 216 L HN 0.928 nan 8.230 nan 0.000 0.433 217 H N 0.346 119.432 119.070 0.026 0.000 2.319 217 H HA -0.195 4.361 4.556 0.000 0.000 0.299 217 H C 2.468 177.853 175.328 0.096 0.000 1.092 217 H CA 1.994 58.065 56.048 0.038 0.000 1.302 217 H CB -0.015 29.766 29.762 0.031 0.000 1.373 217 H HN 0.379 nan 8.280 nan 0.000 0.497 218 S N -0.828 114.928 115.700 0.094 0.000 2.383 218 S HA -0.107 4.363 4.470 0.000 0.000 0.227 218 S C 2.319 177.016 174.600 0.162 0.000 1.026 218 S CA 1.149 59.438 58.200 0.148 0.000 0.981 218 S CB -0.826 62.534 63.200 0.267 0.000 0.818 218 S HN 0.224 nan 8.310 nan 0.000 0.472 219 V N 0.929 120.908 119.914 0.110 0.000 2.343 219 V HA -0.153 3.967 4.120 0.000 0.000 0.247 219 V C 2.285 178.481 176.094 0.169 0.000 1.051 219 V CA 2.147 64.527 62.300 0.133 0.000 1.036 219 V CB -1.082 30.811 31.823 0.117 0.000 0.654 219 V HN 0.659 nan 8.190 nan 0.000 0.451 220 Y N 1.442 121.724 120.300 -0.031 0.000 2.163 220 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 220 Y C 2.422 178.227 175.900 -0.157 0.000 1.136 220 Y CA 1.957 59.998 58.100 -0.099 0.000 1.147 220 Y CB -0.309 38.071 38.460 -0.134 0.000 0.987 220 Y HN 0.256 nan 8.280 nan 0.000 0.509 221 N N -0.548 118.071 118.700 -0.136 0.000 2.550 221 N HA -0.135 4.605 4.740 0.000 0.000 0.186 221 N C 0.825 176.286 175.510 -0.081 0.000 1.110 221 N CA 0.649 53.491 53.050 -0.347 0.000 0.912 221 N CB -0.259 37.525 38.487 -1.173 0.000 0.968 221 N HN 0.328 nan 8.380 nan 0.000 0.448 222 F N 0.199 120.122 119.950 -0.045 0.000 2.797 222 F HA 0.097 4.624 4.527 0.000 0.000 0.302 222 F C 1.625 177.538 175.800 0.188 0.000 1.130 222 F CA -0.058 58.063 58.000 0.201 0.000 1.387 222 F CB 0.090 39.239 39.000 0.249 0.000 1.107 222 F HN 0.005 nan 8.300 nan 0.000 0.577 223 C N 0.386 119.715 119.300 0.048 0.000 2.536 223 C HA 0.068 4.528 4.460 0.000 0.000 0.285 223 C C 0.023 174.693 174.990 -0.535 0.000 1.371 223 C CA 0.244 59.135 59.018 -0.211 0.000 1.675 223 C CB -1.626 25.869 27.740 -0.409 0.000 1.689 223 C HN 0.170 nan 8.230 nan 0.000 0.589 224 D N -0.204 120.102 120.400 -0.157 0.000 2.375 224 D HA 0.092 4.732 4.640 0.000 0.000 0.241 224 D C 0.396 176.905 176.300 0.347 0.000 1.361 224 D CA -0.276 53.785 54.000 0.102 0.000 0.995 224 D CB 0.853 41.673 40.800 0.033 0.000 1.312 224 D HN 0.185 nan 8.370 nan 0.000 0.576 225 K N 1.002 121.782 120.400 0.632 0.000 2.089 225 K HA -0.161 4.159 4.320 0.000 0.000 0.210 225 K C -0.940 175.806 176.600 0.244 0.000 1.048 225 K CA 1.413 57.930 56.287 0.383 0.000 0.926 225 K CB -0.519 32.170 32.500 0.315 0.000 0.714 225 K HN 0.267 nan 8.250 nan 0.000 0.448 226 P HA -0.174 nan 4.420 nan 0.000 0.223 226 P C 0.736 178.071 177.300 0.058 0.000 1.151 226 P CA 0.779 63.912 63.100 0.056 0.000 0.787 226 P CB -0.127 31.517 31.700 -0.094 0.000 0.788 227 W N 0.161 121.395 121.300 -0.111 0.000 2.418 227 W HA -0.115 4.545 4.660 0.000 0.000 0.292 227 W C 1.329 177.868 176.519 0.033 0.000 1.213 227 W CA 0.773 58.073 57.345 -0.074 0.000 1.283 227 W CB -0.191 29.227 29.460 -0.070 0.000 1.119 227 W HN -0.255 nan 8.180 nan 0.000 0.542 228 V N 0.653 120.627 119.914 0.100 0.000 2.379 228 V HA -0.303 3.817 4.120 0.000 0.000 0.245 228 V C 1.955 177.979 176.094 -0.117 0.000 1.044 228 V CA 1.899 64.135 62.300 -0.107 0.000 1.036 228 V CB -1.289 30.360 31.823 -0.291 0.000 0.664 228 V HN 0.088 nan 8.190 nan 0.000 0.453 229 F N 1.502 121.383 119.950 -0.116 0.000 2.161 229 F HA -0.181 4.346 4.527 0.000 0.000 0.300 229 F C 2.303 178.016 175.800 -0.145 0.000 1.089 229 F CA 1.337 59.281 58.000 -0.093 0.000 1.282 229 F CB -0.363 38.611 39.000 -0.043 0.000 1.010 229 F HN 0.091 nan 8.300 nan 0.000 0.485 230 A N -0.419 122.374 122.820 -0.044 0.000 2.019 230 A HA -0.201 4.119 4.320 0.000 0.000 0.219 230 A C 2.080 179.482 177.584 -0.303 0.000 1.164 230 A CA 1.496 53.427 52.037 -0.176 0.000 0.644 230 A CB -0.507 18.337 19.000 -0.258 0.000 0.805 230 A HN 0.457 nan 8.150 nan 0.000 0.449 231 Q N -0.586 118.980 119.800 -0.391 0.000 2.123 231 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 231 Q C 2.110 177.897 176.000 -0.355 0.000 0.966 231 Q CA 1.326 56.864 55.803 -0.442 0.000 0.845 231 Q CB -0.518 27.846 28.738 -0.624 0.000 0.907 231 Q HN 0.753 nan 8.270 nan 0.000 0.439 232 M N -0.029 119.363 119.600 -0.348 0.000 2.229 232 M HA -0.105 4.375 4.480 0.000 0.000 0.264 232 M C 2.192 178.349 176.300 -0.240 0.000 1.063 232 M CA 0.860 55.990 55.300 -0.283 0.000 1.114 232 M CB -0.222 32.170 32.600 -0.345 0.000 1.387 232 M HN -0.021 nan 8.290 nan 0.000 0.420 233 V N 0.497 120.236 119.914 -0.291 0.000 2.343 233 V HA -0.287 3.833 4.120 0.000 0.000 0.247 233 V C 2.439 178.488 176.094 -0.075 0.000 1.051 233 V CA 2.048 64.264 62.300 -0.138 0.000 1.036 233 V CB -0.841 30.934 31.823 -0.081 0.000 0.654 233 V HN 0.497 nan 8.190 nan 0.000 0.451 234 R N -0.046 120.362 120.500 -0.153 0.000 2.081 234 R HA -0.135 4.205 4.340 0.000 0.000 0.235 234 R C 2.283 178.474 176.300 -0.182 0.000 1.131 234 R CA 1.678 57.687 56.100 -0.153 0.000 0.960 234 R CB -0.317 29.868 30.300 -0.192 0.000 0.856 234 R HN 0.447 nan 8.270 nan 0.000 0.436 235 L N 0.034 121.094 121.223 -0.273 0.000 2.046 235 L HA -0.227 4.113 4.340 0.000 0.000 0.208 235 L C 2.905 179.553 176.870 -0.370 0.000 1.077 235 L CA 1.660 56.244 54.840 -0.427 0.000 0.747 235 L CB -0.942 40.670 42.059 -0.745 0.000 0.896 235 L HN 0.466 nan 8.230 nan 0.000 0.432 236 H N 1.058 119.976 119.070 -0.252 0.000 2.353 236 H HA -0.224 4.332 4.556 0.000 0.000 0.300 236 H C 2.248 177.554 175.328 -0.035 0.000 1.090 236 H CA 1.993 58.041 56.048 -0.001 0.000 1.327 236 H CB 0.224 30.050 29.762 0.107 0.000 1.383 236 H HN 0.233 nan 8.280 nan 0.000 0.508 237 K N 0.857 121.200 120.400 -0.094 0.000 2.057 237 K HA -0.157 4.163 4.320 0.000 0.000 0.207 237 K C 2.506 179.007 176.600 -0.164 0.000 1.049 237 K CA 1.651 57.865 56.287 -0.123 0.000 0.931 237 K CB 0.017 32.493 32.500 -0.040 0.000 0.714 237 K HN 0.209 nan 8.250 nan 0.000 0.440 238 K N 0.393 120.697 120.400 -0.160 0.000 2.031 238 K HA -0.082 4.238 4.320 0.000 0.000 0.205 238 K C 2.005 178.522 176.600 -0.139 0.000 1.049 238 K CA 1.138 57.342 56.287 -0.140 0.000 0.939 238 K CB 0.017 32.431 32.500 -0.143 0.000 0.717 238 K HN 0.135 nan 8.250 nan 0.000 0.438 239 L N 0.085 121.210 121.223 -0.165 0.000 2.209 239 L HA 0.150 4.490 4.340 0.000 0.000 0.207 239 L C 0.877 177.693 176.870 -0.090 0.000 1.094 239 L CA 0.410 55.189 54.840 -0.101 0.000 0.790 239 L CB -0.295 41.722 42.059 -0.070 0.000 0.932 239 L HN 0.539 nan 8.230 nan 0.000 0.447 240 G N -0.737 107.935 108.800 -0.214 0.000 2.692 240 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 240 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 240 G C 0.327 175.171 174.900 -0.093 0.000 1.243 240 G CA -0.280 44.682 45.100 -0.230 0.000 0.782 240 G HN -0.017 nan 8.290 nan 0.000 0.625 241 T N 0.891 115.429 114.554 -0.027 0.000 2.699 241 T HA -0.111 4.239 4.350 0.000 0.000 0.268 241 T C 2.125 176.898 174.700 0.121 0.000 1.036 241 T CA 2.115 64.308 62.100 0.155 0.000 1.147 241 T CB -0.193 68.778 68.868 0.172 0.000 0.862 241 T HN 0.620 nan 8.240 nan 0.000 0.446 242 E N 0.958 121.208 120.200 0.084 0.000 2.333 242 E HA -0.084 4.266 4.350 0.000 0.000 0.198 242 E C 2.024 178.708 176.600 0.140 0.000 1.007 242 E CA 0.813 57.267 56.400 0.090 0.000 0.845 242 E CB -0.075 29.657 29.700 0.053 0.000 0.766 242 E HN 0.571 nan 8.360 nan 0.000 0.507 243 E N -1.172 119.132 120.200 0.174 0.000 2.290 243 E HA 0.089 4.439 4.350 0.000 0.000 0.199 243 E C -0.067 176.814 176.600 0.468 0.000 0.912 243 E CA 0.042 56.597 56.400 0.257 0.000 0.924 243 E CB 0.388 30.193 29.700 0.176 0.000 0.901 243 E HN 0.076 nan 8.360 nan 0.000 0.487 244 F N 3.232 123.276 119.950 0.156 0.000 2.809 244 F HA 0.284 4.811 4.527 0.000 0.000 0.369 244 F C -2.399 173.421 175.800 0.033 0.000 1.225 244 F CA -2.545 55.487 58.000 0.055 0.000 1.201 244 F CB 1.655 40.667 39.000 0.020 0.000 1.527 244 F HN -0.254 nan 8.300 nan 0.000 0.565 245 P HA 0.028 nan 4.420 nan 0.000 0.235 245 P C -0.188 176.904 177.300 -0.347 0.000 1.765 245 P CA -0.018 62.975 63.100 -0.178 0.000 1.034 245 P CB 0.295 31.898 31.700 -0.161 0.000 1.984 246 L N 3.295 124.346 121.223 -0.288 0.000 2.455 246 L HA 0.126 4.466 4.340 0.000 0.000 0.272 246 L C 0.554 177.319 176.870 -0.175 0.000 1.174 246 L CA -0.400 54.236 54.840 -0.341 0.000 0.869 246 L CB -0.075 41.776 42.059 -0.347 0.000 1.130 246 L HN 0.176 nan 8.230 nan 0.000 0.474 247 I N 4.011 124.571 120.570 -0.016 0.000 2.872 247 I HA -0.058 4.112 4.170 0.000 0.000 0.291 247 I C 0.293 176.455 176.117 0.074 0.000 1.216 247 I CA 0.198 61.549 61.300 0.085 0.000 1.424 247 I CB 0.388 38.446 38.000 0.098 0.000 1.351 247 I HN 0.650 nan 8.210 nan 0.000 0.592 248 D N 7.590 128.004 120.400 0.023 0.000 2.402 248 D HA 0.085 4.725 4.640 0.000 0.000 0.235 248 D C -0.412 175.884 176.300 -0.007 0.000 1.226 248 D CA 0.130 54.129 54.000 -0.001 0.000 0.918 248 D CB 0.432 41.221 40.800 -0.019 0.000 1.043 248 D HN 0.518 nan 8.370 nan 0.000 0.506 249 Q N 1.764 121.573 119.800 0.015 0.000 2.215 249 Q HA 0.431 4.771 4.340 0.000 0.000 0.256 249 Q C -0.880 175.066 176.000 -0.090 0.000 0.972 249 Q CA -0.571 55.168 55.803 -0.107 0.000 0.889 249 Q CB 1.371 29.861 28.738 -0.414 0.000 1.281 249 Q HN 0.232 nan 8.270 nan 0.000 0.456 250 T N 2.604 117.075 114.554 -0.138 0.000 2.841 250 T HA 0.421 4.771 4.350 0.000 0.000 0.283 250 T C -1.522 172.992 174.700 -0.310 0.000 1.000 250 T CA -0.364 61.604 62.100 -0.220 0.000 0.977 250 T CB 0.477 69.169 68.868 -0.294 0.000 0.979 250 T HN 0.434 nan 8.240 nan 0.000 0.446 251 F N 3.822 123.515 119.950 -0.429 0.000 2.427 251 F HA 0.622 5.149 4.527 0.000 0.000 0.346 251 F C -1.587 173.980 175.800 -0.389 0.000 1.120 251 F CA -1.092 56.711 58.000 -0.329 0.000 1.033 251 F CB 0.742 39.645 39.000 -0.160 0.000 1.126 251 F HN 0.502 nan 8.300 nan 0.000 0.462 252 Y N 7.449 127.289 120.300 -0.766 0.000 2.328 252 Y HA 0.362 4.912 4.550 0.000 0.000 0.333 252 Y C -1.909 173.487 175.900 -0.841 0.000 0.958 252 Y CA -2.383 55.387 58.100 -0.550 0.000 1.167 252 Y CB 1.179 39.492 38.460 -0.245 0.000 1.151 252 Y HN 0.479 nan 8.280 nan 0.000 0.470 253 P HA -0.161 nan 4.420 nan 0.000 0.216 253 P C -0.641 176.651 177.300 -0.015 0.000 1.150 253 P CA 1.612 64.634 63.100 -0.131 0.000 0.837 253 P CB 0.309 32.072 31.700 0.104 0.000 0.786 254 N N -3.988 114.691 118.700 -0.035 0.000 2.934 254 N HA 0.028 4.768 4.740 0.000 0.000 0.253 254 N C 0.873 176.328 175.510 -0.093 0.000 1.466 254 N CA -0.822 52.208 53.050 -0.032 0.000 0.858 254 N CB -0.438 38.015 38.487 -0.057 0.000 1.459 254 N HN -0.062 nan 8.380 nan 0.000 0.532 255 H N -0.421 118.594 119.070 -0.091 0.000 2.489 255 H HA 0.021 4.577 4.556 0.000 0.000 0.295 255 H C 0.321 175.565 175.328 -0.140 0.000 1.082 255 H CA 1.180 57.134 56.048 -0.157 0.000 1.295 255 H CB 0.028 29.699 29.762 -0.151 0.000 1.380 255 H HN 0.585 nan 8.280 nan 0.000 0.548 256 K N 0.386 120.352 120.400 -0.723 0.000 2.281 256 K HA -0.091 4.229 4.320 0.000 0.000 0.203 256 K C 1.594 178.097 176.600 -0.162 0.000 1.046 256 K CA 1.083 57.112 56.287 -0.430 0.000 0.938 256 K CB 0.198 32.471 32.500 -0.379 0.000 0.737 256 K HN 0.366 nan 8.250 nan 0.000 0.458 257 E N 0.057 120.198 120.200 -0.099 0.000 2.474 257 E HA 0.062 4.412 4.350 0.000 0.000 0.194 257 E C 0.287 176.899 176.600 0.019 0.000 1.041 257 E CA 0.234 56.667 56.400 0.056 0.000 0.874 257 E CB 0.279 30.106 29.700 0.212 0.000 0.914 257 E HN 0.324 nan 8.360 nan 0.000 0.498 258 M N 1.754 121.179 119.600 -0.291 0.000 2.775 258 M HA 0.147 4.627 4.480 0.000 0.000 0.313 258 M C 1.031 177.311 176.300 -0.033 0.000 1.429 258 M CA 0.061 55.056 55.300 -0.509 0.000 1.494 258 M CB 0.258 32.393 32.600 -0.775 0.000 1.274 258 M HN -0.035 nan 8.290 nan 0.000 0.491 259 L N 0.165 121.489 121.223 0.168 0.000 2.262 259 L HA 0.186 4.526 4.340 0.000 0.000 0.197 259 L C 1.085 178.145 176.870 0.317 0.000 1.073 259 L CA 0.362 55.321 54.840 0.199 0.000 0.800 259 L CB -0.016 42.117 42.059 0.125 0.000 0.987 259 L HN 0.712 nan 8.230 nan 0.000 0.470 260 S N -2.544 113.281 115.700 0.207 0.000 2.683 260 S HA 0.438 4.908 4.470 0.000 0.000 0.269 260 S C -0.832 173.459 174.600 -0.515 0.000 1.165 260 S CA -0.694 57.414 58.200 -0.154 0.000 0.840 260 S CB 2.011 65.207 63.200 -0.006 0.000 1.169 260 S HN -0.042 nan 8.310 nan 0.000 0.490 261 S N -0.803 114.521 115.700 -0.627 0.000 2.634 261 S HA 0.673 5.143 4.470 0.000 0.000 0.296 261 S C 0.895 175.230 174.600 -0.442 0.000 1.104 261 S CA 0.068 57.864 58.200 -0.674 0.000 0.920 261 S CB 1.408 63.884 63.200 -1.206 0.000 1.111 261 S HN 1.018 nan 8.310 nan 0.000 0.493 262 T N 0.115 114.467 114.554 -0.336 0.000 2.978 262 T HA 0.170 4.520 4.350 0.000 0.000 0.262 262 T C 0.911 175.478 174.700 -0.221 0.000 1.063 262 T CA 1.031 63.010 62.100 -0.203 0.000 1.140 262 T CB -0.518 68.271 68.868 -0.132 0.000 0.886 262 T HN 0.824 nan 8.240 nan 0.000 0.470 263 T N -1.053 113.284 114.554 -0.361 0.000 2.864 263 T HA 0.693 5.043 4.350 0.000 0.000 0.299 263 T C -1.843 172.536 174.700 -0.536 0.000 1.166 263 T CA -0.994 60.936 62.100 -0.283 0.000 1.007 263 T CB 1.910 70.689 68.868 -0.149 0.000 1.219 263 T HN 0.148 nan 8.240 nan 0.000 0.506 264 Y N -0.116 120.139 120.300 -0.074 0.000 2.553 264 Y HA 0.643 5.193 4.550 0.000 0.000 0.347 264 Y C -2.347 173.519 175.900 -0.057 0.000 1.019 264 Y CA -1.940 56.112 58.100 -0.079 0.000 1.032 264 Y CB 1.532 39.935 38.460 -0.095 0.000 1.284 264 Y HN 0.625 nan 8.280 nan 0.000 0.466 265 P HA 0.514 nan 4.420 nan 0.000 0.276 265 P C -1.286 176.052 177.300 0.062 0.000 1.261 265 P CA -0.574 62.571 63.100 0.074 0.000 0.800 265 P CB 0.811 32.369 31.700 -0.236 0.000 1.066 266 V N -3.123 116.825 119.914 0.057 0.000 3.078 266 V HA 0.676 4.796 4.120 0.000 0.000 0.311 266 V C -0.870 175.252 176.094 0.045 0.000 1.138 266 V CA -0.954 61.367 62.300 0.036 0.000 1.007 266 V CB 2.009 33.822 31.823 -0.017 0.000 1.045 266 V HN 0.199 nan 8.190 nan 0.000 0.432 267 V N 2.298 122.250 119.914 0.063 0.000 2.417 267 V HA 0.554 4.674 4.120 0.000 0.000 0.291 267 V C -0.165 176.003 176.094 0.122 0.000 1.024 267 V CA -0.488 61.849 62.300 0.062 0.000 0.861 267 V CB 1.630 33.526 31.823 0.121 0.000 0.985 267 V HN 0.774 nan 8.190 nan 0.000 0.436 268 V N 5.767 125.759 119.914 0.130 0.000 2.394 268 V HA 0.446 4.566 4.120 0.000 0.000 0.282 268 V C -0.021 176.143 176.094 0.117 0.000 1.031 268 V CA -0.752 61.625 62.300 0.129 0.000 0.881 268 V CB 1.698 33.570 31.823 0.081 0.000 0.982 268 V HN 0.819 nan 8.190 nan 0.000 0.451 269 K N 6.087 126.551 120.400 0.107 0.000 2.425 269 K HA 0.584 4.904 4.320 0.000 0.000 0.259 269 K C -0.819 175.829 176.600 0.080 0.000 0.978 269 K CA -0.367 55.974 56.287 0.090 0.000 0.883 269 K CB 1.722 34.272 32.500 0.084 0.000 1.110 269 K HN 0.595 nan 8.250 nan 0.000 0.436 270 M N 2.092 121.713 119.600 0.034 0.000 2.180 270 M HA 0.209 4.689 4.480 0.000 0.000 0.358 270 M C 1.087 177.363 176.300 -0.040 0.000 1.233 270 M CA 0.251 55.549 55.300 -0.003 0.000 1.114 270 M CB 1.032 33.604 32.600 -0.048 0.000 1.594 270 M HN 0.940 nan 8.290 nan 0.000 0.467 271 G N 1.714 110.457 108.800 -0.096 0.000 2.594 271 G HA2 -0.325 3.635 3.960 0.000 0.000 0.297 271 G HA3 -0.325 3.635 3.960 0.000 0.000 0.297 271 G C -0.685 174.240 174.900 0.041 0.000 1.273 271 G CA 0.159 45.084 45.100 -0.290 0.000 0.974 271 G HN 0.909 nan 8.290 nan 0.000 0.552 272 H N 0.327 119.316 119.070 -0.135 0.000 2.762 272 H HA 0.694 5.250 4.556 0.000 0.000 0.310 272 H C 0.166 175.264 175.328 -0.383 0.000 1.004 272 H CA 0.765 56.755 56.048 -0.095 0.000 1.267 272 H CB 0.560 30.380 29.762 0.096 0.000 1.437 272 H HN 1.169 nan 8.280 nan 0.000 0.498 273 A N 4.358 126.763 122.820 -0.692 0.000 2.602 273 A HA 0.581 4.901 4.320 0.000 0.000 0.290 273 A C -1.428 175.576 177.584 -0.965 0.000 1.114 273 A CA -0.805 50.768 52.037 -0.773 0.000 0.683 273 A CB 1.476 20.259 19.000 -0.362 0.000 1.281 273 A HN 0.753 nan 8.150 nan 0.000 0.416 274 H N -0.578 118.346 119.070 -0.244 0.000 2.869 274 H HA 0.595 5.151 4.556 0.000 0.000 0.342 274 H C 0.191 175.466 175.328 -0.089 0.000 1.250 274 H CA -0.150 55.770 56.048 -0.213 0.000 1.217 274 H CB 1.384 30.917 29.762 -0.380 0.000 1.917 274 H HN 0.874 nan 8.280 nan 0.000 0.586 275 S N -0.289 115.476 115.700 0.109 0.000 3.581 275 S HA -0.206 4.264 4.470 0.000 0.000 0.354 275 S C 1.288 175.885 174.600 -0.005 0.000 1.059 275 S CA 1.414 59.648 58.200 0.056 0.000 1.060 275 S CB -1.526 61.715 63.200 0.068 0.000 0.908 275 S HN 1.285 nan 8.310 nan 0.000 0.475 276 G N -0.063 108.722 108.800 -0.025 0.000 2.179 276 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 276 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 276 G C 0.102 174.973 174.900 -0.048 0.000 0.977 276 G CA 0.436 45.499 45.100 -0.063 0.000 0.641 276 G HN 0.769 nan 8.290 nan 0.000 0.533 277 M N 0.914 120.483 119.600 -0.051 0.000 2.248 277 M HA 0.423 4.903 4.480 0.000 0.000 0.345 277 M C 1.581 177.844 176.300 -0.062 0.000 1.243 277 M CA 2.007 57.271 55.300 -0.060 0.000 1.090 277 M CB 0.215 32.764 32.600 -0.085 0.000 1.683 277 M HN 1.596 nan 8.290 nan 0.000 0.450 278 G N 3.439 112.216 108.800 -0.038 0.000 2.155 278 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 278 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 278 G C -0.352 174.563 174.900 0.026 0.000 0.983 278 G CA 0.351 45.436 45.100 -0.025 0.000 0.676 278 G HN 0.674 nan 8.290 nan 0.000 0.528 279 K N 0.201 120.643 120.400 0.070 0.000 2.307 279 K HA 0.627 4.947 4.320 0.000 0.000 0.263 279 K C 0.073 176.855 176.600 0.304 0.000 0.973 279 K CA -0.461 55.930 56.287 0.174 0.000 0.846 279 K CB 2.728 35.337 32.500 0.183 0.000 1.100 279 K HN 0.608 nan 8.250 nan 0.000 0.438 280 V N -0.532 119.551 119.914 0.282 0.000 2.914 280 V HA 0.529 4.649 4.120 0.000 0.000 0.314 280 V C -0.790 175.364 176.094 0.099 0.000 1.084 280 V CA -1.164 61.299 62.300 0.271 0.000 0.963 280 V CB 1.911 33.806 31.823 0.121 0.000 1.025 280 V HN 0.709 nan 8.190 nan 0.000 0.432 281 K N 2.087 122.422 120.400 -0.109 0.000 2.183 281 K HA 0.731 5.051 4.320 0.000 0.000 0.274 281 K C -1.413 175.058 176.600 -0.216 0.000 1.009 281 K CA -0.555 55.457 56.287 -0.458 0.000 0.888 281 K CB 1.717 33.598 32.500 -1.031 0.000 1.078 281 K HN 0.731 nan 8.250 nan 0.000 0.459 282 V N 4.736 124.580 119.914 -0.117 0.000 2.376 282 V HA 0.119 4.239 4.120 0.000 0.000 0.287 282 V C -0.144 175.965 176.094 0.024 0.000 1.015 282 V CA -0.685 61.625 62.300 0.016 0.000 0.834 282 V CB 1.418 33.372 31.823 0.219 0.000 1.001 282 V HN 0.883 nan 8.190 nan 0.000 0.428 283 D N 3.256 123.599 120.400 -0.095 0.000 2.348 283 D HA 0.058 4.698 4.640 0.000 0.000 0.211 283 D C 0.479 176.590 176.300 -0.315 0.000 0.998 283 D CA 0.794 54.709 54.000 -0.141 0.000 0.873 283 D CB 0.458 41.150 40.800 -0.179 0.000 0.925 283 D HN 0.815 nan 8.370 nan 0.000 0.524 284 N N -1.712 116.663 118.700 -0.542 0.000 3.116 284 N HA 0.017 4.757 4.740 0.000 0.000 0.244 284 N C 0.314 175.301 175.510 -0.872 0.000 1.485 284 N CA -0.639 51.791 53.050 -1.033 0.000 0.884 284 N CB 1.217 39.395 38.487 -0.516 0.000 1.415 284 N HN -0.354 nan 8.380 nan 0.000 0.524 285 Q N -0.233 119.126 119.800 -0.734 0.000 2.061 285 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 285 Q C 1.077 177.155 176.000 0.130 0.000 0.984 285 Q CA 2.093 57.828 55.803 -0.112 0.000 0.846 285 Q CB -0.504 28.239 28.738 0.009 0.000 0.902 285 Q HN 0.741 nan 8.270 nan 0.000 0.421 286 H N -0.837 118.181 119.070 -0.086 0.000 2.352 286 H HA -0.117 4.439 4.556 0.000 0.000 0.299 286 H C 1.235 176.544 175.328 -0.030 0.000 1.097 286 H CA 0.980 57.002 56.048 -0.044 0.000 1.311 286 H CB 0.214 29.938 29.762 -0.063 0.000 1.377 286 H HN 0.417 nan 8.280 nan 0.000 0.504 287 D N 0.141 120.589 120.400 0.080 0.000 2.183 287 D HA -0.114 4.526 4.640 0.000 0.000 0.203 287 D C 1.790 178.135 176.300 0.074 0.000 0.969 287 D CA 0.432 54.452 54.000 0.033 0.000 0.842 287 D CB -0.351 40.437 40.800 -0.020 0.000 0.957 287 D HN 0.218 nan 8.370 nan 0.000 0.484 288 F N 1.623 121.563 119.950 -0.018 0.000 2.113 288 F HA -0.149 4.378 4.527 0.000 0.000 0.297 288 F C 2.151 177.948 175.800 -0.005 0.000 1.103 288 F CA 1.459 59.482 58.000 0.039 0.000 1.248 288 F CB -0.225 38.870 39.000 0.158 0.000 0.999 288 F HN -0.080 nan 8.300 nan 0.000 0.475 289 Q N -0.351 119.493 119.800 0.074 0.000 2.226 289 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 289 Q C 1.638 177.568 176.000 -0.117 0.000 0.975 289 Q CA 1.499 57.274 55.803 -0.046 0.000 0.866 289 Q CB -0.280 28.464 28.738 0.011 0.000 0.915 289 Q HN 0.410 nan 8.270 nan 0.000 0.440 290 D N 0.609 120.955 120.400 -0.090 0.000 2.103 290 D HA -0.089 4.551 4.640 0.000 0.000 0.199 290 D C 1.837 178.055 176.300 -0.138 0.000 0.978 290 D CA 0.728 54.669 54.000 -0.098 0.000 0.829 290 D CB -0.002 40.761 40.800 -0.062 0.000 0.981 290 D HN 0.121 nan 8.370 nan 0.000 0.464 291 I N 1.340 121.813 120.570 -0.163 0.000 2.286 291 I HA -0.183 3.987 4.170 0.000 0.000 0.248 291 I C 2.373 178.329 176.117 -0.268 0.000 1.115 291 I CA 0.634 61.818 61.300 -0.193 0.000 1.392 291 I CB -1.158 36.729 38.000 -0.188 0.000 1.065 291 I HN -0.125 nan 8.210 nan 0.000 0.418 292 A N 0.704 123.297 122.820 -0.379 0.000 1.933 292 A HA -0.213 4.107 4.320 0.000 0.000 0.218 292 A C 2.540 179.983 177.584 -0.235 0.000 1.175 292 A CA 2.153 53.967 52.037 -0.371 0.000 0.628 292 A CB -0.771 17.969 19.000 -0.433 0.000 0.814 292 A HN 0.541 nan 8.150 nan 0.000 0.444 293 S N -0.521 115.051 115.700 -0.213 0.000 2.423 293 S HA -0.087 4.383 4.470 0.000 0.000 0.231 293 S C 1.700 176.161 174.600 -0.232 0.000 1.014 293 S CA 1.434 59.502 58.200 -0.221 0.000 0.965 293 S CB -0.597 62.506 63.200 -0.161 0.000 0.785 293 S HN 0.245 nan 8.310 nan 0.000 0.495 294 V N 1.439 121.240 119.914 -0.187 0.000 2.488 294 V HA -0.043 4.077 4.120 0.000 0.000 0.246 294 V C 2.634 178.630 176.094 -0.163 0.000 1.046 294 V CA 1.253 63.459 62.300 -0.157 0.000 1.053 294 V CB -0.594 31.156 31.823 -0.122 0.000 0.679 294 V HN 0.452 nan 8.190 nan 0.000 0.458 295 V N 0.745 120.558 119.914 -0.170 0.000 2.332 295 V HA -0.301 3.819 4.120 0.000 0.000 0.248 295 V C 2.776 178.786 176.094 -0.141 0.000 1.055 295 V CA 2.013 64.234 62.300 -0.132 0.000 1.038 295 V CB -1.205 30.551 31.823 -0.112 0.000 0.651 295 V HN 0.565 nan 8.190 nan 0.000 0.450 296 A N -0.185 122.461 122.820 -0.291 0.000 1.948 296 A HA -0.213 4.107 4.320 0.000 0.000 0.220 296 A C 2.135 179.579 177.584 -0.234 0.000 1.177 296 A CA 2.016 53.756 52.037 -0.495 0.000 0.636 296 A CB -0.550 17.826 19.000 -1.040 0.000 0.815 296 A HN 0.557 nan 8.150 nan 0.000 0.449 297 L N -0.192 120.916 121.223 -0.192 0.000 2.492 297 L HA -0.054 4.286 4.340 0.000 0.000 0.223 297 L C 2.541 179.351 176.870 -0.100 0.000 1.132 297 L CA 1.309 56.071 54.840 -0.130 0.000 0.850 297 L CB -0.555 41.433 42.059 -0.119 0.000 0.966 297 L HN 0.639 nan 8.230 nan 0.000 0.454 298 T N -4.184 110.309 114.554 -0.102 0.000 3.067 298 T HA -0.025 4.325 4.350 0.000 0.000 0.261 298 T C 1.020 175.668 174.700 -0.085 0.000 1.110 298 T CA -0.111 61.930 62.100 -0.097 0.000 1.113 298 T CB -0.056 68.745 68.868 -0.112 0.000 0.917 298 T HN 0.195 nan 8.240 nan 0.000 0.499 299 K N 0.942 121.304 120.400 -0.064 0.000 3.069 299 K HA -0.161 4.159 4.320 0.000 0.000 0.267 299 K C 0.125 176.699 176.600 -0.043 0.000 1.082 299 K CA 0.861 57.130 56.287 -0.030 0.000 0.782 299 K CB -2.099 30.383 32.500 -0.030 0.000 1.230 299 K HN 0.598 nan 8.250 nan 0.000 0.488 300 T N -1.455 113.051 114.554 -0.080 0.000 2.626 300 T HA 0.559 4.909 4.350 0.000 0.000 0.279 300 T C -1.078 173.554 174.700 -0.113 0.000 0.983 300 T CA -0.767 61.238 62.100 -0.158 0.000 1.059 300 T CB 0.720 69.382 68.868 -0.342 0.000 1.396 300 T HN 0.208 nan 8.240 nan 0.000 0.519 301 Y N 0.309 120.624 120.300 0.024 0.000 2.334 301 Y HA 0.833 5.383 4.550 0.000 0.000 0.325 301 Y C -0.137 175.739 175.900 -0.039 0.000 1.308 301 Y CA -1.139 56.931 58.100 -0.050 0.000 1.389 301 Y CB 0.138 38.587 38.460 -0.018 0.000 1.328 301 Y HN 0.761 nan 8.280 nan 0.000 0.532 302 A N 0.528 123.459 122.820 0.186 0.000 2.606 302 A HA 0.744 5.064 4.320 0.000 0.000 0.293 302 A C -0.760 176.935 177.584 0.185 0.000 1.082 302 A CA -0.294 51.853 52.037 0.182 0.000 0.685 302 A CB 1.082 20.129 19.000 0.078 0.000 1.284 302 A HN 1.258 nan 8.150 nan 0.000 0.408 303 T N -1.389 113.280 114.554 0.191 0.000 2.916 303 T HA 0.897 5.247 4.350 0.000 0.000 0.292 303 T C -0.358 174.452 174.700 0.183 0.000 1.055 303 T CA -0.106 62.074 62.100 0.132 0.000 1.009 303 T CB 1.805 70.684 68.868 0.019 0.000 1.118 303 T HN 2.214 nan 8.240 nan 0.000 0.497 304 A N 1.757 124.683 122.820 0.177 0.000 2.414 304 A HA 0.852 5.172 4.320 0.000 0.000 0.306 304 A C -0.604 177.012 177.584 0.053 0.000 1.054 304 A CA -0.911 51.253 52.037 0.211 0.000 0.724 304 A CB 1.343 20.614 19.000 0.452 0.000 1.267 304 A HN 1.127 nan 8.150 nan 0.000 0.418 305 E N 1.446 121.664 120.200 0.029 0.000 2.390 305 E HA 0.572 4.922 4.350 0.000 0.000 0.277 305 E C -3.111 173.467 176.600 -0.036 0.000 0.939 305 E CA -2.223 54.159 56.400 -0.031 0.000 0.769 305 E CB 1.763 31.431 29.700 -0.053 0.000 1.251 305 E HN 0.241 nan 8.360 nan 0.000 0.450 306 P HA -0.031 nan 4.420 nan 0.000 0.265 306 P C -0.944 176.316 177.300 -0.067 0.000 1.187 306 P CA 0.039 63.087 63.100 -0.086 0.000 0.766 306 P CB 0.093 31.717 31.700 -0.126 0.000 0.820 307 F N 4.666 124.523 119.950 -0.155 0.000 2.456 307 F HA 0.256 4.783 4.527 0.000 0.000 0.358 307 F C -0.257 175.449 175.800 -0.156 0.000 1.095 307 F CA -0.228 57.676 58.000 -0.160 0.000 1.216 307 F CB 0.165 39.051 39.000 -0.191 0.000 1.125 307 F HN 0.110 nan 8.300 nan 0.000 0.549 308 I N 5.606 125.588 120.570 -0.980 0.000 2.321 308 I HA 0.094 4.264 4.170 0.000 0.000 0.291 308 I C -0.245 175.304 176.117 -0.947 0.000 0.998 308 I CA -0.615 60.220 61.300 -0.775 0.000 1.227 308 I CB 0.838 38.517 38.000 -0.535 0.000 1.368 308 I HN 0.510 nan 8.210 nan 0.000 0.466 309 D N 6.314 126.418 120.400 -0.493 0.000 2.498 309 D HA 0.295 4.935 4.640 0.000 0.000 0.229 309 D C 0.156 176.360 176.300 -0.159 0.000 1.188 309 D CA -0.055 53.827 54.000 -0.198 0.000 1.028 309 D CB 0.270 41.076 40.800 0.010 0.000 1.087 309 D HN 0.591 nan 8.370 nan 0.000 0.510 310 A N 3.632 126.346 122.820 -0.177 0.000 2.366 310 A HA 0.215 4.535 4.320 0.000 0.000 0.272 310 A C 1.433 178.997 177.584 -0.032 0.000 1.135 310 A CA -0.537 51.431 52.037 -0.113 0.000 0.804 310 A CB 0.767 19.711 19.000 -0.094 0.000 1.064 310 A HN 0.547 nan 8.150 nan 0.000 0.499 311 K N 0.644 120.995 120.400 -0.082 0.000 2.057 311 K HA -0.005 4.315 4.320 0.000 0.000 0.206 311 K C -0.364 176.341 176.600 0.176 0.000 1.050 311 K CA 1.729 58.038 56.287 0.037 0.000 0.935 311 K CB -0.102 32.410 32.500 0.020 0.000 0.715 311 K HN 0.854 nan 8.250 nan 0.000 0.439 312 Y N -1.687 118.710 120.300 0.161 0.000 2.774 312 Y HA 0.253 4.803 4.550 0.000 0.000 0.346 312 Y C -2.171 173.822 175.900 0.155 0.000 1.222 312 Y CA -2.215 55.968 58.100 0.138 0.000 1.088 312 Y CB 0.416 38.951 38.460 0.125 0.000 1.354 312 Y HN 0.030 nan 8.280 nan 0.000 0.455 313 D N 0.174 120.785 120.400 0.352 0.000 2.340 313 D HA 0.706 5.346 4.640 0.000 0.000 0.240 313 D C -1.343 175.151 176.300 0.323 0.000 1.001 313 D CA -0.815 53.342 54.000 0.262 0.000 0.888 313 D CB 2.594 43.489 40.800 0.157 0.000 1.310 313 D HN 0.554 nan 8.370 nan 0.000 0.474 314 V N 0.330 120.398 119.914 0.258 0.000 2.864 314 V HA 0.603 4.723 4.120 0.000 0.000 0.314 314 V C -0.451 175.709 176.094 0.109 0.000 1.073 314 V CA -1.026 61.383 62.300 0.181 0.000 0.956 314 V CB 1.838 33.744 31.823 0.138 0.000 1.023 314 V HN 0.642 nan 8.190 nan 0.000 0.435 315 R N 1.930 122.482 120.500 0.087 0.000 2.483 315 R HA 0.673 5.013 4.340 0.000 0.000 0.303 315 R C -1.875 174.463 176.300 0.064 0.000 0.987 315 R CA -0.368 55.792 56.100 0.099 0.000 0.881 315 R CB 1.901 32.286 30.300 0.142 0.000 1.177 315 R HN 0.579 nan 8.270 nan 0.000 0.451 316 V N 5.712 125.654 119.914 0.047 0.000 2.364 316 V HA 0.216 4.336 4.120 0.000 0.000 0.272 316 V C 0.120 176.295 176.094 0.134 0.000 1.036 316 V CA -0.524 61.806 62.300 0.050 0.000 0.880 316 V CB 1.138 32.995 31.823 0.058 0.000 0.991 316 V HN 0.753 nan 8.190 nan 0.000 0.460 317 Q N 3.961 123.840 119.800 0.131 0.000 2.248 317 Q HA 0.738 5.078 4.340 0.000 0.000 0.263 317 Q C -0.849 175.182 176.000 0.052 0.000 1.007 317 Q CA -1.067 54.803 55.803 0.112 0.000 0.877 317 Q CB 2.585 31.397 28.738 0.123 0.000 1.315 317 Q HN 0.586 nan 8.270 nan 0.000 0.454 318 K N 2.478 122.864 120.400 -0.024 0.000 2.652 318 K HA 0.411 4.731 4.320 0.000 0.000 0.249 318 K C -1.826 174.686 176.600 -0.147 0.000 0.986 318 K CA -0.408 55.752 56.287 -0.212 0.000 0.867 318 K CB 1.238 33.596 32.500 -0.236 0.000 1.201 318 K HN 0.785 nan 8.250 nan 0.000 0.450 319 I N 4.808 125.281 120.570 -0.162 0.000 2.390 319 I HA 0.285 4.455 4.170 0.000 0.000 0.283 319 I C 0.937 176.987 176.117 -0.112 0.000 1.016 319 I CA -0.121 61.125 61.300 -0.090 0.000 1.151 319 I CB 1.334 39.308 38.000 -0.044 0.000 1.293 319 I HN 1.064 nan 8.210 nan 0.000 0.458 320 G N 5.895 114.643 108.800 -0.086 0.000 2.601 320 G HA2 -0.286 3.674 3.960 0.000 0.000 0.306 320 G HA3 -0.286 3.674 3.960 0.000 0.000 0.306 320 G C 0.537 175.363 174.900 -0.124 0.000 1.172 320 G CA 0.101 45.160 45.100 -0.069 0.000 0.966 320 G HN 0.523 nan 8.290 nan 0.000 0.542 321 Q N 1.348 121.081 119.800 -0.112 0.000 2.155 321 Q HA 0.246 4.586 4.340 0.000 0.000 0.220 321 Q C 0.400 176.309 176.000 -0.151 0.000 0.819 321 Q CA -0.166 55.567 55.803 -0.116 0.000 1.032 321 Q CB 0.374 29.120 28.738 0.014 0.000 1.151 321 Q HN 0.599 nan 8.270 nan 0.000 0.487 322 N N 0.459 119.027 118.700 -0.219 0.000 2.419 322 N HA 0.210 4.950 4.740 0.000 0.000 0.277 322 N C -1.378 173.992 175.510 -0.234 0.000 1.006 322 N CA -0.095 52.884 53.050 -0.118 0.000 0.923 322 N CB 0.788 39.239 38.487 -0.060 0.000 1.140 322 N HN -0.140 nan 8.380 nan 0.000 0.488 323 Y N 1.734 122.030 120.300 -0.006 0.000 2.446 323 Y HA 0.484 5.034 4.550 0.000 0.000 0.338 323 Y C 0.152 176.030 175.900 -0.036 0.000 1.055 323 Y CA -0.607 57.492 58.100 -0.002 0.000 1.101 323 Y CB 1.713 40.176 38.460 0.006 0.000 1.221 323 Y HN 0.222 nan 8.280 nan 0.000 0.460 324 K N 1.347 121.810 120.400 0.106 0.000 2.523 324 K HA 0.834 5.154 4.320 0.000 0.000 0.257 324 K C -1.581 174.966 176.600 -0.088 0.000 0.932 324 K CA -1.011 55.244 56.287 -0.054 0.000 0.812 324 K CB 2.652 35.099 32.500 -0.089 0.000 1.326 324 K HN 0.711 nan 8.250 nan 0.000 0.433 325 A N 2.483 125.172 122.820 -0.219 0.000 2.343 325 A HA 0.709 5.029 4.320 0.000 0.000 0.316 325 A C -1.760 175.634 177.584 -0.316 0.000 1.104 325 A CA -0.484 51.451 52.037 -0.171 0.000 0.768 325 A CB 0.502 19.471 19.000 -0.052 0.000 1.213 325 A HN 0.599 nan 8.150 nan 0.000 0.456 326 Y N 1.150 121.454 120.300 0.006 0.000 2.391 326 Y HA 0.554 5.104 4.550 0.000 0.000 0.341 326 Y C 0.122 176.026 175.900 0.007 0.000 0.965 326 Y CA -0.601 57.508 58.100 0.014 0.000 1.067 326 Y CB 2.302 40.779 38.460 0.027 0.000 1.199 326 Y HN 0.737 nan 8.280 nan 0.000 0.450 327 M N 5.096 124.791 119.600 0.158 0.000 2.268 327 M HA 0.549 5.029 4.480 0.000 0.000 0.344 327 M C -1.221 175.135 176.300 0.092 0.000 1.106 327 M CA -0.557 54.784 55.300 0.068 0.000 1.010 327 M CB 1.046 33.555 32.600 -0.152 0.000 1.649 327 M HN 0.821 nan 8.290 nan 0.000 0.443 328 R N 3.039 123.621 120.500 0.136 0.000 2.534 328 R HA 0.617 4.957 4.340 0.000 0.000 0.301 328 R C -1.587 174.800 176.300 0.145 0.000 0.961 328 R CA -0.318 55.848 56.100 0.110 0.000 0.871 328 R CB 2.021 32.376 30.300 0.091 0.000 1.170 328 R HN 0.790 nan 8.270 nan 0.000 0.446 329 T N 1.939 116.557 114.554 0.108 0.000 2.876 329 T HA 0.271 4.621 4.350 0.000 0.000 0.289 329 T C -0.597 174.156 174.700 0.087 0.000 1.014 329 T CA -0.816 61.361 62.100 0.128 0.000 0.986 329 T CB 1.682 70.624 68.868 0.124 0.000 1.021 329 T HN 0.659 nan 8.240 nan 0.000 0.458 330 S N 1.589 117.345 115.700 0.093 0.000 2.548 330 S HA 0.663 5.133 4.470 0.000 0.000 0.277 330 S C 0.078 174.716 174.600 0.063 0.000 1.315 330 S CA -0.673 57.568 58.200 0.068 0.000 1.050 330 S CB 0.673 63.918 63.200 0.076 0.000 0.918 330 S HN 0.493 nan 8.310 nan 0.000 0.497 335 W N 2.295 123.664 121.300 0.115 0.000 2.325 335 W HA 0.001 4.661 4.660 0.000 0.000 0.299 335 W C -0.118 176.485 176.519 0.140 0.000 1.215 335 W CA 0.839 58.291 57.345 0.178 0.000 1.244 335 W CB -0.695 28.937 29.460 0.285 0.000 1.140 335 W HN 0.144 nan 8.180 nan 0.000 0.523 336 K N 2.583 122.514 120.400 -0.781 0.000 2.220 336 K HA 0.048 4.368 4.320 0.000 0.000 0.283 336 K C 1.527 177.958 176.600 -0.282 0.000 1.098 336 K CA 0.589 56.431 56.287 -0.741 0.000 0.928 336 K CB 0.516 32.467 32.500 -0.915 0.000 1.214 336 K HN 0.087 nan 8.250 nan 0.000 0.442 337 T N -0.625 113.858 114.554 -0.117 0.000 3.077 337 T HA -0.133 4.217 4.350 0.000 0.000 0.269 337 T C 0.761 175.428 174.700 -0.055 0.000 1.146 337 T CA 0.535 62.613 62.100 -0.036 0.000 1.091 337 T CB -0.310 68.577 68.868 0.032 0.000 0.892 337 T HN 0.449 nan 8.240 nan 0.000 0.533 343 M N 4.095 123.707 119.600 0.018 0.000 2.213 343 M HA 0.680 5.160 4.480 0.000 0.000 0.286 343 M C -2.178 174.133 176.300 0.018 0.000 1.008 343 M CA -0.545 54.764 55.300 0.015 0.000 0.937 343 M CB 1.137 33.750 32.600 0.023 0.000 1.600 343 M HN 0.653 nan 8.290 nan 0.000 0.450 344 L N 3.427 124.654 121.223 0.006 0.000 2.334 344 L HA 0.668 5.008 4.340 0.000 0.000 0.275 344 L C -0.474 176.429 176.870 0.055 0.000 1.036 344 L CA -0.445 54.408 54.840 0.022 0.000 0.807 344 L CB 1.840 43.873 42.059 -0.042 0.000 1.231 344 L HN 0.737 nan 8.230 nan 0.000 0.438 345 E N 2.658 122.925 120.200 0.111 0.000 2.334 345 E HA 0.140 4.490 4.350 0.000 0.000 0.280 345 E C -1.331 175.364 176.600 0.159 0.000 0.899 345 E CA -0.623 55.838 56.400 0.102 0.000 0.813 345 E CB 1.685 31.396 29.700 0.017 0.000 1.318 345 E HN 0.580 nan 8.360 nan 0.000 0.399 346 Q N 5.114 125.028 119.800 0.191 0.000 2.364 346 Q HA 0.299 4.639 4.340 0.000 0.000 0.267 346 Q C -0.117 175.848 176.000 -0.058 0.000 0.999 346 Q CA -0.036 55.753 55.803 -0.022 0.000 0.886 346 Q CB 0.610 29.285 28.738 -0.105 0.000 1.243 346 Q HN 0.621 nan 8.270 nan 0.000 0.415 347 I N -0.701 119.807 120.570 -0.103 0.000 3.206 347 I HA 0.807 4.977 4.170 0.000 0.000 0.313 347 I C -0.703 175.386 176.117 -0.045 0.000 1.103 347 I CA -1.526 59.742 61.300 -0.052 0.000 0.985 347 I CB 1.640 39.630 38.000 -0.018 0.000 1.240 347 I HN 0.616 nan 8.210 nan 0.000 0.464 348 A N 3.278 126.083 122.820 -0.025 0.000 2.425 348 A HA 0.481 4.801 4.320 0.000 0.000 0.249 348 A C 0.154 177.742 177.584 0.006 0.000 1.084 348 A CA -0.363 51.655 52.037 -0.032 0.000 0.781 348 A CB 0.272 19.238 19.000 -0.056 0.000 1.019 348 A HN 0.664 nan 8.150 nan 0.000 0.490 349 M N 2.029 121.624 119.600 -0.008 0.000 2.242 349 M HA 0.281 4.761 4.480 0.000 0.000 0.344 349 M C 0.681 176.924 176.300 -0.096 0.000 1.140 349 M CA 0.449 55.761 55.300 0.020 0.000 1.160 349 M CB 0.880 33.464 32.600 -0.026 0.000 1.491 349 M HN 0.948 nan 8.290 nan 0.000 0.459 350 S N 0.864 116.461 115.700 -0.172 0.000 2.667 350 S HA 0.471 4.941 4.470 0.000 0.000 0.292 350 S C 0.215 174.650 174.600 -0.275 0.000 1.126 350 S CA -0.864 57.155 58.200 -0.302 0.000 0.881 350 S CB 1.553 64.429 63.200 -0.539 0.000 1.132 350 S HN 0.595 nan 8.310 nan 0.000 0.492 351 D N 0.663 120.914 120.400 -0.248 0.000 2.178 351 D HA -0.084 4.556 4.640 0.000 0.000 0.201 351 D C 1.834 177.997 176.300 -0.229 0.000 0.980 351 D CA 1.080 54.958 54.000 -0.203 0.000 0.842 351 D CB -0.243 40.465 40.800 -0.154 0.000 0.948 351 D HN 0.635 nan 8.370 nan 0.000 0.472 352 R N -0.314 119.983 120.500 -0.338 0.000 2.070 352 R HA -0.181 4.159 4.340 0.000 0.000 0.233 352 R C 2.140 178.033 176.300 -0.679 0.000 1.137 352 R CA 1.187 57.012 56.100 -0.457 0.000 0.945 352 R CB -0.267 29.704 30.300 -0.549 0.000 0.845 352 R HN 0.123 nan 8.270 nan 0.000 0.430 353 Y N 1.023 120.881 120.300 -0.738 0.000 2.181 353 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 353 Y C 2.319 178.075 175.900 -0.241 0.000 1.146 353 Y CA 1.268 58.974 58.100 -0.656 0.000 1.164 353 Y CB -0.716 37.520 38.460 -0.374 0.000 0.982 353 Y HN 0.145 nan 8.280 nan 0.000 0.515 354 K N 0.031 120.397 120.400 -0.056 0.000 2.103 354 K HA -0.202 4.118 4.320 0.000 0.000 0.207 354 K C 2.102 178.743 176.600 0.070 0.000 1.048 354 K CA 1.193 57.438 56.287 -0.070 0.000 0.930 354 K CB -0.417 31.908 32.500 -0.292 0.000 0.716 354 K HN 0.202 nan 8.250 nan 0.000 0.444 355 L N 0.506 121.757 121.223 0.047 0.000 2.017 355 L HA -0.157 4.183 4.340 0.000 0.000 0.208 355 L C 1.787 178.883 176.870 0.378 0.000 1.073 355 L CA 1.687 56.624 54.840 0.161 0.000 0.745 355 L CB -0.736 41.408 42.059 0.141 0.000 0.894 355 L HN 0.302 nan 8.230 nan 0.000 0.432 356 W N -0.697 120.754 121.300 0.253 0.000 2.301 356 W HA -0.224 4.436 4.660 0.000 0.000 0.325 356 W C 2.850 179.558 176.519 0.315 0.000 1.250 356 W CA 1.675 59.231 57.345 0.351 0.000 1.261 356 W CB -1.585 27.996 29.460 0.202 0.000 1.157 356 W HN 0.125 nan 8.180 nan 0.000 0.473 357 V N 0.522 120.733 119.914 0.495 0.000 2.548 357 V HA -0.202 3.919 4.120 0.000 0.000 0.249 357 V C 1.906 178.175 176.094 0.291 0.000 1.055 357 V CA 2.316 64.832 62.300 0.361 0.000 1.065 357 V CB -0.511 31.517 31.823 0.341 0.000 0.681 357 V HN -0.069 nan 8.190 nan 0.000 0.462 358 D N 0.241 120.818 120.400 0.294 0.000 2.097 358 D HA -0.151 4.489 4.640 0.000 0.000 0.195 358 D C 2.355 178.741 176.300 0.143 0.000 0.989 358 D CA 2.207 56.340 54.000 0.221 0.000 0.827 358 D CB -0.490 40.424 40.800 0.189 0.000 0.966 358 D HN 0.685 nan 8.370 nan 0.000 0.456 359 T N -1.366 113.268 114.554 0.133 0.000 2.746 359 T HA -0.156 4.194 4.350 0.000 0.000 0.267 359 T C 2.428 177.130 174.700 0.002 0.000 1.039 359 T CA 1.241 63.356 62.100 0.024 0.000 1.142 359 T CB -0.954 67.875 68.868 -0.065 0.000 0.866 359 T HN 0.122 nan 8.240 nan 0.000 0.444 360 C N 2.401 121.758 119.300 0.095 0.000 2.435 360 C HA 0.035 4.495 4.460 0.000 0.000 0.279 360 C C 3.398 178.438 174.990 0.082 0.000 1.321 360 C CA 0.992 60.061 59.018 0.085 0.000 1.752 360 C CB -1.398 26.460 27.740 0.196 0.000 1.959 360 C HN 0.838 nan 8.230 nan 0.000 0.500 361 S N 0.860 116.625 115.700 0.108 0.000 2.507 361 S HA -0.114 4.356 4.470 0.000 0.000 0.235 361 S C 1.277 175.920 174.600 0.072 0.000 0.988 361 S CA 1.208 59.467 58.200 0.098 0.000 0.944 361 S CB -0.619 62.636 63.200 0.091 0.000 0.762 361 S HN 0.751 nan 8.310 nan 0.000 0.526 362 E N 1.016 121.238 120.200 0.037 0.000 2.447 362 E HA 0.218 4.568 4.350 0.000 0.000 0.195 362 E C 0.833 177.430 176.600 -0.005 0.000 1.028 362 E CA -0.053 56.359 56.400 0.020 0.000 0.876 362 E CB -0.073 29.625 29.700 -0.005 0.000 0.885 362 E HN 0.838 nan 8.360 nan 0.000 0.500 363 I N -1.588 118.946 120.570 -0.060 0.000 2.836 363 I HA -0.023 4.147 4.170 0.000 0.000 0.285 363 I C -0.318 175.788 176.117 -0.018 0.000 1.174 363 I CA -0.536 60.638 61.300 -0.210 0.000 1.405 363 I CB 0.070 37.772 38.000 -0.497 0.000 1.385 363 I HN -0.028 nan 8.210 nan 0.000 0.594 364 F N 4.016 124.038 119.950 0.119 0.000 3.091 364 F HA -0.147 4.380 4.527 0.000 0.000 0.288 364 F C 1.476 177.433 175.800 0.262 0.000 0.907 364 F CA 1.099 59.228 58.000 0.215 0.000 1.028 364 F CB -2.194 36.934 39.000 0.213 0.000 1.022 364 F HN 1.099 nan 8.300 nan 0.000 0.665 365 G N -1.684 107.292 108.800 0.294 0.000 2.176 365 G HA2 0.311 4.271 3.960 0.000 0.000 0.253 365 G HA3 0.311 4.271 3.960 0.000 0.000 0.253 365 G C 1.005 175.996 174.900 0.152 0.000 0.979 365 G CA 0.736 45.955 45.100 0.197 0.000 0.641 365 G HN 2.389 nan 8.290 nan 0.000 0.530 366 G N -1.118 107.781 108.800 0.164 0.000 3.226 366 G HA2 0.330 4.290 3.960 0.000 0.000 0.685 366 G HA3 0.330 4.290 3.960 0.000 0.000 0.685 366 G C -0.613 174.367 174.900 0.134 0.000 1.207 366 G CA -0.307 44.866 45.100 0.121 0.000 0.877 366 G HN 1.193 nan 8.290 nan 0.000 0.585 367 L N 2.772 124.063 121.223 0.113 0.000 2.280 367 L HA 0.390 4.730 4.340 0.000 0.000 0.287 367 L C 0.707 177.606 176.870 0.049 0.000 1.023 367 L CA -1.069 53.824 54.840 0.087 0.000 0.819 367 L CB 1.401 43.522 42.059 0.103 0.000 1.212 367 L HN 0.561 nan 8.230 nan 0.000 0.420 368 D N 3.061 123.482 120.400 0.036 0.000 2.178 368 D HA 0.049 4.689 4.640 0.000 0.000 0.202 368 D C 0.549 176.848 176.300 -0.001 0.000 0.974 368 D CA 1.578 55.592 54.000 0.022 0.000 0.841 368 D CB 0.612 41.434 40.800 0.036 0.000 0.953 368 D HN 0.361 nan 8.370 nan 0.000 0.478 369 I N 0.868 121.433 120.570 -0.008 0.000 2.478 369 I HA 0.261 4.431 4.170 0.000 0.000 0.287 369 I C -0.193 175.917 176.117 -0.012 0.000 1.042 369 I CA -0.641 60.649 61.300 -0.015 0.000 1.067 369 I CB 2.142 40.129 38.000 -0.021 0.000 1.233 369 I HN 0.067 nan 8.210 nan 0.000 0.431 370 C N 3.855 123.166 119.300 0.018 0.000 3.295 370 C HA 1.018 5.478 4.460 0.000 0.000 0.341 370 C C -1.156 173.890 174.990 0.094 0.000 1.418 370 C CA -0.502 58.554 59.018 0.063 0.000 1.240 370 C CB 1.368 29.170 27.740 0.104 0.000 1.562 370 C HN 1.054 nan 8.230 nan 0.000 0.457 371 A N 0.242 123.147 122.820 0.141 0.000 2.594 371 A HA 0.741 5.061 4.320 0.000 0.000 0.296 371 A C -1.600 176.089 177.584 0.175 0.000 1.061 371 A CA -0.342 51.786 52.037 0.150 0.000 0.689 371 A CB 1.078 20.159 19.000 0.134 0.000 1.280 371 A HN 1.844 nan 8.150 nan 0.000 0.406 372 V N 1.803 121.823 119.914 0.177 0.000 2.398 372 V HA 0.411 4.531 4.120 0.000 0.000 0.286 372 V C -0.036 176.130 176.094 0.120 0.000 1.026 372 V CA -0.338 62.056 62.300 0.155 0.000 0.868 372 V CB 1.448 33.389 31.823 0.196 0.000 0.982 372 V HN 0.904 nan 8.190 nan 0.000 0.443 373 E N 2.990 123.241 120.200 0.084 0.000 2.175 373 E HA 0.738 5.088 4.350 0.000 0.000 0.278 373 E C -0.376 176.234 176.600 0.017 0.000 0.969 373 E CA -0.347 56.099 56.400 0.077 0.000 0.796 373 E CB 1.966 31.724 29.700 0.097 0.000 1.104 373 E HN 0.841 nan 8.360 nan 0.000 0.395 374 A N 3.563 126.412 122.820 0.048 0.000 2.498 374 A HA 0.667 4.987 4.320 0.000 0.000 0.298 374 A C -1.252 176.394 177.584 0.104 0.000 1.075 374 A CA -0.715 51.328 52.037 0.011 0.000 0.714 374 A CB 1.040 20.029 19.000 -0.019 0.000 1.299 374 A HN 0.549 nan 8.150 nan 0.000 0.407 375 L N 1.502 122.784 121.223 0.099 0.000 2.313 375 L HA 0.399 4.739 4.340 0.000 0.000 0.283 375 L C -0.580 176.364 176.870 0.124 0.000 1.013 375 L CA -0.701 54.199 54.840 0.100 0.000 0.816 375 L CB 1.648 43.733 42.059 0.043 0.000 1.236 375 L HN 0.893 nan 8.230 nan 0.000 0.419 376 H N 2.250 121.251 119.070 -0.116 0.000 2.741 376 H HA 0.397 4.953 4.556 0.000 0.000 0.282 376 H C 0.393 175.582 175.328 -0.231 0.000 1.122 376 H CA -0.352 55.550 56.048 -0.244 0.000 1.293 376 H CB 0.973 30.308 29.762 -0.712 0.000 1.415 376 H HN 0.702 nan 8.280 nan 0.000 0.472 377 G N 3.274 111.881 108.800 -0.322 0.000 2.614 377 G HA2 -0.029 3.931 3.960 0.000 0.000 0.239 377 G HA3 -0.029 3.931 3.960 0.000 0.000 0.239 377 G C 0.558 175.259 174.900 -0.331 0.000 1.240 377 G CA -0.617 44.341 45.100 -0.237 0.000 0.842 377 G HN 0.754 nan 8.290 nan 0.000 0.584 378 K N -0.027 120.276 120.400 -0.160 0.000 2.211 378 K HA -0.092 4.228 4.320 0.000 0.000 0.203 378 K C 1.690 178.241 176.600 -0.083 0.000 1.050 378 K CA 1.304 57.538 56.287 -0.088 0.000 0.945 378 K CB 0.128 32.617 32.500 -0.020 0.000 0.732 378 K HN 0.679 nan 8.250 nan 0.000 0.451 379 D N -0.450 119.895 120.400 -0.092 0.000 2.352 379 D HA -0.028 4.612 4.640 0.000 0.000 0.232 379 D C 1.079 177.328 176.300 -0.085 0.000 1.055 379 D CA 0.879 54.844 54.000 -0.058 0.000 0.891 379 D CB 0.041 40.823 40.800 -0.030 0.000 0.897 379 D HN 0.291 nan 8.370 nan 0.000 0.529 380 G N 0.274 108.958 108.800 -0.194 0.000 2.199 380 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 380 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 380 G C 0.329 175.091 174.900 -0.231 0.000 0.982 380 G CA -0.067 44.922 45.100 -0.186 0.000 0.632 380 G HN 0.469 nan 8.290 nan 0.000 0.529 381 R N 0.979 121.329 120.500 -0.250 0.000 2.441 381 R HA 0.449 4.789 4.340 0.000 0.000 0.284 381 R C -0.731 175.372 176.300 -0.328 0.000 1.070 381 R CA -0.494 55.469 56.100 -0.228 0.000 1.047 381 R CB 0.612 30.797 30.300 -0.191 0.000 1.016 381 R HN 0.168 nan 8.270 nan 0.000 0.477 382 D N 1.452 121.706 120.400 -0.242 0.000 2.193 382 D HA 0.269 4.909 4.640 0.000 0.000 0.249 382 D C -0.379 175.597 176.300 -0.540 0.000 1.034 382 D CA -0.013 53.917 54.000 -0.116 0.000 0.902 382 D CB 1.241 42.212 40.800 0.284 0.000 1.182 382 D HN 0.437 nan 8.370 nan 0.000 0.436 383 H N 1.421 120.443 119.070 -0.080 0.000 3.013 383 H HA 0.314 4.870 4.556 0.000 0.000 0.326 383 H C -0.171 175.021 175.328 -0.227 0.000 0.973 383 H CA -0.398 55.558 56.048 -0.153 0.000 1.369 383 H CB 1.186 30.883 29.762 -0.108 0.000 1.598 383 H HN 0.211 nan 8.280 nan 0.000 0.518 384 I N 4.991 125.372 120.570 -0.315 0.000 2.396 384 I HA 0.026 4.196 4.170 0.000 0.000 0.289 384 I C 1.704 177.745 176.117 -0.126 0.000 1.056 384 I CA 0.141 61.191 61.300 -0.416 0.000 1.365 384 I CB 0.751 38.236 38.000 -0.858 0.000 1.407 384 I HN 0.628 nan 8.210 nan 0.000 0.509 385 I N 2.045 122.612 120.570 -0.006 0.000 4.323 385 I HA 0.458 4.628 4.170 0.000 0.000 0.328 385 I C 0.363 176.640 176.117 0.266 0.000 1.310 385 I CA 0.088 61.495 61.300 0.177 0.000 1.186 385 I CB 0.634 38.705 38.000 0.119 0.000 1.130 385 I HN 0.600 nan 8.210 nan 0.000 0.411 386 E N 0.769 121.056 120.200 0.146 0.000 2.401 386 E HA 0.382 4.732 4.350 0.000 0.000 0.283 386 E C -1.945 174.743 176.600 0.147 0.000 1.053 386 E CA -0.659 55.853 56.400 0.187 0.000 0.842 386 E CB 3.100 32.921 29.700 0.202 0.000 1.222 386 E HN -0.009 nan 8.360 nan 0.000 0.429 387 V N 4.004 124.028 119.914 0.183 0.000 2.495 387 V HA 0.755 4.875 4.120 0.000 0.000 0.298 387 V C -0.838 175.494 176.094 0.397 0.000 1.031 387 V CA -0.224 62.219 62.300 0.238 0.000 0.871 387 V CB 1.388 33.340 31.823 0.216 0.000 0.988 387 V HN 0.525 nan 8.190 nan 0.000 0.432 388 V N 4.367 124.513 119.914 0.386 0.000 2.769 388 V HA 1.014 5.134 4.120 0.000 0.000 0.312 388 V C 0.638 176.877 176.094 0.241 0.000 1.058 388 V CA 0.243 62.814 62.300 0.452 0.000 0.952 388 V CB 1.078 33.075 31.823 0.290 0.000 1.019 388 V HN 1.026 nan 8.190 nan 0.000 0.445 389 G N 1.402 110.150 108.800 -0.086 0.000 2.666 389 G HA2 0.321 4.281 3.960 0.000 0.000 0.207 389 G HA3 0.321 4.281 3.960 0.000 0.000 0.207 389 G C 1.022 175.803 174.900 -0.198 0.000 1.481 389 G CA 0.174 44.976 45.100 -0.496 0.000 1.071 389 G HN 1.507 nan 8.290 nan 0.000 0.572 390 S N -0.989 114.586 115.700 -0.209 0.000 2.603 390 S HA -0.035 4.435 4.470 0.000 0.000 0.229 390 S C 1.641 176.184 174.600 -0.095 0.000 0.972 390 S CA 1.165 59.298 58.200 -0.111 0.000 0.935 390 S CB -0.221 62.921 63.200 -0.097 0.000 0.769 390 S HN 0.818 nan 8.310 nan 0.000 0.536 391 S N 1.119 116.753 115.700 -0.110 0.000 2.568 391 S HA 0.348 4.818 4.470 0.000 0.000 0.232 391 S C 0.584 175.092 174.600 -0.153 0.000 0.975 391 S CA -0.846 57.252 58.200 -0.170 0.000 0.949 391 S CB -0.807 62.214 63.200 -0.300 0.000 0.829 391 S HN 0.719 nan 8.310 nan 0.000 0.479 392 M N 1.985 121.556 119.600 -0.049 0.000 2.251 392 M HA 0.344 4.824 4.480 0.000 0.000 0.343 392 M C -2.489 173.807 176.300 -0.006 0.000 1.245 392 M CA -1.191 54.115 55.300 0.010 0.000 1.061 392 M CB -0.456 32.173 32.600 0.048 0.000 1.723 392 M HN -0.099 nan 8.290 nan 0.000 0.449 393 P HA 0.179 nan 4.420 nan 0.000 0.271 393 P C -1.125 176.165 177.300 -0.016 0.000 1.216 393 P CA -0.087 63.002 63.100 -0.019 0.000 0.776 393 P CB 0.673 32.363 31.700 -0.016 0.000 0.881 394 L N 4.291 125.496 121.223 -0.030 0.000 2.290 394 L HA 0.442 4.782 4.340 0.000 0.000 0.284 394 L C 0.964 177.776 176.870 -0.096 0.000 1.078 394 L CA -0.569 54.251 54.840 -0.034 0.000 0.815 394 L CB 0.297 42.342 42.059 -0.023 0.000 1.162 394 L HN 0.393 nan 8.230 nan 0.000 0.435 395 I N -0.539 119.931 120.570 -0.168 0.000 3.445 395 I HA 0.970 5.140 4.170 0.000 0.000 0.303 395 I C 0.586 176.396 176.117 -0.512 0.000 1.129 395 I CA -0.683 60.431 61.300 -0.311 0.000 0.989 395 I CB 1.746 39.532 38.000 -0.355 0.000 1.314 395 I HN 0.667 nan 8.210 nan 0.000 0.488 396 G N 1.564 110.030 108.800 -0.556 0.000 2.697 396 G HA2 -0.226 3.734 3.960 0.000 0.000 0.240 396 G HA3 -0.226 3.734 3.960 0.000 0.000 0.240 396 G C -0.025 174.764 174.900 -0.184 0.000 1.346 396 G CA 0.404 45.214 45.100 -0.483 0.000 0.887 396 G HN 0.864 nan 8.290 nan 0.000 0.569 397 D N 0.285 120.623 120.400 -0.103 0.000 2.363 397 D HA 0.018 4.658 4.640 0.000 0.000 0.226 397 D C 1.054 177.160 176.300 -0.323 0.000 1.020 397 D CA 0.779 54.652 54.000 -0.213 0.000 0.892 397 D CB -0.059 40.567 40.800 -0.290 0.000 0.900 397 D HN 0.473 nan 8.370 nan 0.000 0.531 398 H N 0.366 119.496 119.070 0.100 0.000 2.467 398 H HA 0.200 4.756 4.556 0.000 0.000 0.275 398 H C 1.381 176.733 175.328 0.040 0.000 1.131 398 H CA -0.117 55.982 56.048 0.085 0.000 0.989 398 H CB 0.542 30.383 29.762 0.131 0.000 1.696 398 H HN 0.223 nan 8.280 nan 0.000 0.574 399 Q N 0.208 120.048 119.800 0.067 0.000 2.096 399 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 399 Q C 1.035 177.020 176.000 -0.024 0.000 0.982 399 Q CA 1.654 57.463 55.803 0.009 0.000 0.850 399 Q CB 0.183 28.905 28.738 -0.027 0.000 0.901 399 Q HN 0.379 nan 8.270 nan 0.000 0.422 400 D N 0.469 120.877 120.400 0.012 0.000 2.117 400 D HA -0.157 4.483 4.640 0.000 0.000 0.197 400 D C 1.772 178.058 176.300 -0.023 0.000 0.987 400 D CA 1.015 55.020 54.000 0.008 0.000 0.829 400 D CB 0.024 40.887 40.800 0.105 0.000 0.961 400 D HN 0.278 nan 8.370 nan 0.000 0.460 401 E N 0.209 120.438 120.200 0.048 0.000 2.058 401 E HA -0.212 4.138 4.350 0.000 0.000 0.194 401 E C 1.265 177.853 176.600 -0.021 0.000 0.997 401 E CA 1.345 57.763 56.400 0.031 0.000 0.801 401 E CB 0.114 29.852 29.700 0.064 0.000 0.746 401 E HN 0.181 nan 8.360 nan 0.000 0.450 402 D N 0.555 120.953 120.400 -0.004 0.000 2.104 402 D HA -0.166 4.474 4.640 0.000 0.000 0.194 402 D C 1.857 178.119 176.300 -0.064 0.000 0.994 402 D CA 1.209 55.202 54.000 -0.012 0.000 0.830 402 D CB -0.157 40.660 40.800 0.029 0.000 0.959 402 D HN 0.209 nan 8.370 nan 0.000 0.452 403 K N 0.314 120.596 120.400 -0.197 0.000 2.103 403 K HA -0.152 4.168 4.320 0.000 0.000 0.207 403 K C 2.248 178.652 176.600 -0.326 0.000 1.048 403 K CA 0.956 57.013 56.287 -0.384 0.000 0.930 403 K CB -0.105 31.696 32.500 -1.164 0.000 0.716 403 K HN 0.231 nan 8.250 nan 0.000 0.444 404 Q N 0.536 120.172 119.800 -0.274 0.000 2.123 404 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 404 Q C 2.129 178.073 176.000 -0.094 0.000 0.966 404 Q CA 0.848 56.560 55.803 -0.151 0.000 0.845 404 Q CB 0.059 28.765 28.738 -0.054 0.000 0.907 404 Q HN 0.290 nan 8.270 nan 0.000 0.439 405 L N 0.120 121.306 121.223 -0.063 0.000 2.056 405 L HA -0.173 4.167 4.340 0.000 0.000 0.207 405 L C 2.192 179.048 176.870 -0.023 0.000 1.078 405 L CA 0.887 55.705 54.840 -0.037 0.000 0.749 405 L CB -0.258 41.784 42.059 -0.028 0.000 0.901 405 L HN 0.274 nan 8.230 nan 0.000 0.433 406 I N -0.946 119.624 120.570 0.000 0.000 2.286 406 I HA -0.270 3.900 4.170 0.000 0.000 0.248 406 I C 2.401 178.531 176.117 0.023 0.000 1.115 406 I CA 0.980 62.303 61.300 0.038 0.000 1.392 406 I CB -0.190 37.890 38.000 0.134 0.000 1.065 406 I HN 0.044 nan 8.210 nan 0.000 0.418 407 V N 0.709 120.577 119.914 -0.077 0.000 2.295 407 V HA -0.268 3.852 4.120 0.000 0.000 0.246 407 V C 2.326 178.385 176.094 -0.059 0.000 1.049 407 V CA 1.865 63.984 62.300 -0.302 0.000 1.024 407 V CB -0.648 30.808 31.823 -0.612 0.000 0.648 407 V HN 0.428 nan 8.190 nan 0.000 0.447 408 E N -0.115 120.054 120.200 -0.052 0.000 2.049 408 E HA -0.290 4.060 4.350 0.000 0.000 0.198 408 E C 2.162 178.764 176.600 0.003 0.000 1.007 408 E CA 1.676 58.067 56.400 -0.015 0.000 0.809 408 E CB -0.349 29.340 29.700 -0.019 0.000 0.749 408 E HN 0.395 nan 8.360 nan 0.000 0.450 409 L N 0.907 122.133 121.223 0.004 0.000 2.013 409 L HA -0.192 4.148 4.340 0.000 0.000 0.212 409 L C 2.252 179.125 176.870 0.006 0.000 1.073 409 L CA 1.582 56.427 54.840 0.008 0.000 0.753 409 L CB -0.585 41.481 42.059 0.012 0.000 0.890 409 L HN -0.029 nan 8.230 nan 0.000 0.432 410 V N -1.237 118.701 119.914 0.040 0.000 2.261 410 V HA -0.270 3.850 4.120 0.000 0.000 0.246 410 V C 2.561 178.557 176.094 -0.163 0.000 1.047 410 V CA 1.617 63.900 62.300 -0.029 0.000 1.015 410 V CB -0.491 31.418 31.823 0.143 0.000 0.642 410 V HN 0.348 nan 8.190 nan 0.000 0.446 411 V N 0.562 120.483 119.914 0.013 0.000 2.324 411 V HA -0.295 3.825 4.120 0.000 0.000 0.250 411 V C 2.336 178.351 176.094 -0.133 0.000 1.060 411 V CA 2.268 64.538 62.300 -0.050 0.000 1.042 411 V CB -0.798 31.059 31.823 0.057 0.000 0.650 411 V HN 0.589 nan 8.190 nan 0.000 0.450 412 N N -0.364 118.284 118.700 -0.088 0.000 2.216 412 N HA -0.117 4.623 4.740 0.000 0.000 0.183 412 N C 1.910 177.360 175.510 -0.101 0.000 1.017 412 N CA 0.906 53.909 53.050 -0.079 0.000 0.861 412 N CB -0.072 38.396 38.487 -0.032 0.000 0.986 412 N HN 0.382 nan 8.380 nan 0.000 0.428 413 K N 1.010 121.334 120.400 -0.127 0.000 2.057 413 K HA -0.008 4.312 4.320 0.000 0.000 0.207 413 K C 2.084 178.552 176.600 -0.220 0.000 1.049 413 K CA 0.747 56.978 56.287 -0.092 0.000 0.931 413 K CB -0.326 32.178 32.500 0.007 0.000 0.714 413 K HN 0.283 nan 8.250 nan 0.000 0.440 414 M N 0.336 119.605 119.600 -0.552 0.000 2.117 414 M HA -0.150 4.330 4.480 0.000 0.000 0.262 414 M C 2.084 178.241 176.300 -0.240 0.000 1.065 414 M CA 1.639 56.615 55.300 -0.540 0.000 1.114 414 M CB -0.663 31.570 32.600 -0.611 0.000 1.361 414 M HN 0.067 nan 8.290 nan 0.000 0.408 415 T N 0.433 114.842 114.554 -0.242 0.000 2.737 415 T HA -0.185 4.165 4.350 0.000 0.000 0.269 415 T C 0.881 175.515 174.700 -0.110 0.000 1.040 415 T CA 1.090 63.022 62.100 -0.281 0.000 1.142 415 T CB -0.290 68.417 68.868 -0.267 0.000 0.861 415 T HN 0.495 nan 8.240 nan 0.000 0.456 416 Q N 1.275 121.052 119.800 -0.038 0.000 3.184 416 Q HA 0.550 4.890 4.340 0.000 0.000 0.288 416 Q C -0.168 175.869 176.000 0.063 0.000 1.412 416 Q CA -0.471 55.354 55.803 0.037 0.000 0.991 416 Q CB -0.031 28.733 28.738 0.044 0.000 1.688 416 Q HN 0.479 nan 8.270 nan 0.000 0.554 417 A N 0.000 122.860 122.820 0.067 0.000 2.254 417 A HA 0.000 4.320 4.320 0.000 0.000 0.244 417 A CA 0.000 52.087 52.037 0.083 0.000 0.836 417 A CB 0.000 19.069 19.000 0.115 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486