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 2o70_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDINVVNALA YEDFVKLFGN VVEKCPLISA AIWSYRPFKD LADIEARISE DATA SEQUENCE FIHSLPDSGK EGILRCHPDL AGRDLQSGTL TPESQEEQSQ AGMTTLDSAE DATA SEQUENCE IVHMYRLNSE YKERFGFPFV ICARLNNKAD IVRQLSERLK NRRTAELECA DATA SEQUENCE IEEVKKICSL RLHSIVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 D N 1.020 121.457 120.400 0.062 0.000 2.368 2 D HA 0.238 4.879 4.640 0.001 0.000 0.240 2 D C 0.704 177.058 176.300 0.090 0.000 1.169 2 D CA -0.395 53.641 54.000 0.061 0.000 0.906 2 D CB 0.987 41.815 40.800 0.047 0.000 1.187 2 D HN 0.662 nan 8.370 nan 0.000 0.435 3 I N 2.162 122.781 120.570 0.081 0.000 2.264 3 I HA -0.232 3.939 4.170 0.001 0.000 0.248 3 I C 1.414 177.604 176.117 0.120 0.000 1.111 3 I CA 1.651 63.017 61.300 0.108 0.000 1.382 3 I CB -0.866 37.186 38.000 0.086 0.000 1.060 3 I HN 0.561 nan 8.210 nan 0.000 0.418 4 N N -0.796 117.955 118.700 0.085 0.000 2.120 4 N HA -0.152 4.589 4.740 0.001 0.000 0.188 4 N C 1.842 177.408 175.510 0.094 0.000 1.024 4 N CA 1.509 54.603 53.050 0.073 0.000 0.852 4 N CB -0.127 38.390 38.487 0.049 0.000 1.003 4 N HN 0.219 nan 8.380 nan 0.000 0.424 5 V N 0.539 120.515 119.914 0.104 0.000 2.358 5 V HA -0.169 3.952 4.120 0.001 0.000 0.246 5 V C 2.224 178.430 176.094 0.187 0.000 1.047 5 V CA 1.210 63.582 62.300 0.119 0.000 1.035 5 V CB -0.446 31.436 31.823 0.098 0.000 0.658 5 V HN 0.146 nan 8.190 nan 0.000 0.452 6 V N 0.722 120.777 119.914 0.235 0.000 2.287 6 V HA -0.270 3.851 4.120 0.001 0.000 0.248 6 V C 2.310 178.640 176.094 0.393 0.000 1.053 6 V CA 2.243 64.770 62.300 0.377 0.000 1.027 6 V CB -0.853 31.200 31.823 0.382 0.000 0.646 6 V HN 0.570 nan 8.190 nan 0.000 0.447 7 N N 0.255 119.109 118.700 0.257 0.000 2.381 7 N HA -0.061 4.679 4.740 0.001 0.000 0.182 7 N C 1.545 177.106 175.510 0.086 0.000 1.025 7 N CA 1.410 54.538 53.050 0.130 0.000 0.888 7 N CB -0.242 38.267 38.487 0.037 0.000 0.965 7 N HN 0.529 nan 8.380 nan 0.000 0.438 8 A N 0.151 123.052 122.820 0.135 0.000 2.275 8 A HA 0.199 4.519 4.320 0.001 0.000 0.212 8 A C 0.757 178.456 177.584 0.192 0.000 1.201 8 A CA -0.246 51.862 52.037 0.120 0.000 0.843 8 A CB -0.097 18.956 19.000 0.089 0.000 0.873 8 A HN 0.126 nan 8.150 nan 0.000 0.492 9 L N 1.082 122.485 121.223 0.301 0.000 2.455 9 L HA 0.291 4.632 4.340 0.001 0.000 0.272 9 L C 1.027 178.160 176.870 0.440 0.000 1.174 9 L CA -0.514 54.542 54.840 0.360 0.000 0.869 9 L CB 0.627 42.994 42.059 0.513 0.000 1.130 9 L HN 0.335 nan 8.230 nan 0.000 0.474 10 A N 3.443 126.405 122.820 0.235 0.000 2.466 10 A HA 0.018 4.338 4.320 0.001 0.000 0.238 10 A C 0.822 178.324 177.584 -0.137 0.000 1.074 10 A CA 0.066 52.155 52.037 0.087 0.000 0.774 10 A CB -0.015 18.912 19.000 -0.123 0.000 1.015 10 A HN 0.827 nan 8.150 nan 0.000 0.498 11 Y N -0.615 119.281 120.300 -0.674 0.000 2.207 11 Y HA -0.180 4.370 4.550 0.001 0.000 0.287 11 Y C 1.679 177.332 175.900 -0.412 0.000 1.156 11 Y CA 1.705 59.060 58.100 -1.241 0.000 1.182 11 Y CB -0.617 36.740 38.460 -1.839 0.000 0.979 11 Y HN 0.765 nan 8.280 nan 0.000 0.521 12 E N 0.693 120.537 120.200 -0.593 0.000 2.085 12 E HA -0.203 4.147 4.350 0.001 0.000 0.194 12 E C 1.646 178.204 176.600 -0.068 0.000 0.994 12 E CA 1.546 57.812 56.400 -0.223 0.000 0.801 12 E CB -0.176 29.338 29.700 -0.310 0.000 0.743 12 E HN 0.611 nan 8.360 nan 0.000 0.453 13 D N -0.166 120.202 120.400 -0.053 0.000 2.162 13 D HA -0.100 4.541 4.640 0.001 0.000 0.203 13 D C 1.691 178.063 176.300 0.120 0.000 0.967 13 D CA 0.489 54.503 54.000 0.024 0.000 0.840 13 D CB -0.219 40.604 40.800 0.038 0.000 0.972 13 D HN 0.087 nan 8.370 nan 0.000 0.482 14 F N 1.675 121.676 119.950 0.085 0.000 2.095 14 F HA -0.228 4.299 4.527 0.001 0.000 0.298 14 F C 2.237 178.183 175.800 0.243 0.000 1.104 14 F CA 1.119 59.285 58.000 0.276 0.000 1.232 14 F CB -0.064 39.135 39.000 0.332 0.000 0.987 14 F HN -0.242 nan 8.300 nan 0.000 0.475 15 V N 0.241 120.311 119.914 0.260 0.000 2.358 15 V HA -0.269 3.852 4.120 0.001 0.000 0.246 15 V C 2.319 178.429 176.094 0.028 0.000 1.047 15 V CA 2.030 64.420 62.300 0.149 0.000 1.035 15 V CB -0.637 31.265 31.823 0.131 0.000 0.658 15 V HN 0.216 nan 8.190 nan 0.000 0.452 16 K N 0.529 120.928 120.400 -0.002 0.000 2.063 16 K HA -0.194 4.127 4.320 0.001 0.000 0.208 16 K C 1.888 178.410 176.600 -0.130 0.000 1.048 16 K CA 1.792 58.046 56.287 -0.055 0.000 0.928 16 K CB -0.663 31.805 32.500 -0.054 0.000 0.713 16 K HN 0.314 nan 8.250 nan 0.000 0.442 17 L N -0.618 120.475 121.223 -0.215 0.000 2.044 17 L HA 0.132 4.472 4.340 0.001 0.000 0.205 17 L C 1.370 177.887 176.870 -0.589 0.000 1.075 17 L CA 1.730 56.290 54.840 -0.467 0.000 0.747 17 L CB -0.329 41.308 42.059 -0.704 0.000 0.903 17 L HN 0.181 nan 8.230 nan 0.000 0.435 18 F N -0.970 118.797 119.950 -0.306 0.000 2.653 18 F HA 0.351 4.879 4.527 0.001 0.000 0.304 18 F C 2.117 177.804 175.800 -0.189 0.000 1.092 18 F CA 0.293 58.103 58.000 -0.316 0.000 1.279 18 F CB -0.570 38.071 39.000 -0.597 0.000 1.044 18 F HN 0.069 nan 8.300 nan 0.000 0.564 19 G N -0.243 108.553 108.800 -0.007 0.000 2.559 19 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 19 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 19 G C 1.253 176.149 174.900 -0.007 0.000 1.126 19 G CA 0.539 45.644 45.100 0.008 0.000 0.778 19 G HN 0.404 nan 8.290 nan 0.000 0.543 20 N N -0.178 118.509 118.700 -0.022 0.000 2.238 20 N HA 0.091 4.832 4.740 0.001 0.000 0.235 20 N C 1.538 177.037 175.510 -0.019 0.000 1.209 20 N CA -0.171 52.859 53.050 -0.033 0.000 0.879 20 N CB 0.717 39.175 38.487 -0.049 0.000 1.136 20 N HN 0.052 nan 8.380 nan 0.000 0.517 21 V N 0.425 120.348 119.914 0.015 0.000 2.626 21 V HA -0.040 4.081 4.120 0.001 0.000 0.252 21 V C 0.779 176.887 176.094 0.024 0.000 1.067 21 V CA 1.060 63.380 62.300 0.033 0.000 1.081 21 V CB 0.072 31.940 31.823 0.075 0.000 0.686 21 V HN 0.038 nan 8.190 nan 0.000 0.468 22 V N 0.859 120.782 119.914 0.014 0.000 2.347 22 V HA 0.304 4.424 4.120 0.001 0.000 0.280 22 V C 0.080 176.134 176.094 -0.067 0.000 1.021 22 V CA -0.918 61.390 62.300 0.013 0.000 0.847 22 V CB 1.387 33.239 31.823 0.049 0.000 0.990 22 V HN 0.430 nan 8.190 nan 0.000 0.444 23 E N 5.299 125.380 120.200 -0.197 0.000 2.729 23 E HA -0.050 4.301 4.350 0.001 0.000 0.246 23 E C 0.652 177.103 176.600 -0.249 0.000 0.984 23 E CA 0.610 56.811 56.400 -0.332 0.000 0.951 23 E CB -0.158 29.106 29.700 -0.728 0.000 0.914 23 E HN 0.585 nan 8.360 nan 0.000 0.509 24 K N 2.287 122.605 120.400 -0.136 0.000 3.020 24 K HA -0.226 4.095 4.320 0.001 0.000 0.266 24 K C -0.788 175.786 176.600 -0.044 0.000 1.067 24 K CA 0.826 57.067 56.287 -0.078 0.000 0.780 24 K CB -2.314 30.142 32.500 -0.073 0.000 1.220 24 K HN 0.472 nan 8.250 nan 0.000 0.483 25 C N 0.616 119.895 119.300 -0.035 0.000 3.094 25 C HA 0.170 4.631 4.460 0.001 0.000 0.262 25 C C -0.733 174.259 174.990 0.003 0.000 1.459 25 C CA -1.163 57.855 59.018 0.001 0.000 1.570 25 C CB 0.125 27.881 27.740 0.027 0.000 2.056 25 C HN 0.306 nan 8.230 nan 0.000 0.499 26 P HA -0.144 nan 4.420 nan 0.000 0.225 26 P C 1.659 178.962 177.300 0.005 0.000 1.148 26 P CA 0.941 64.047 63.100 0.009 0.000 0.779 26 P CB 0.130 31.835 31.700 0.008 0.000 0.780 27 L N -0.949 120.271 121.223 -0.005 0.000 2.127 27 L HA -0.145 4.195 4.340 0.001 0.000 0.211 27 L C 2.212 179.002 176.870 -0.133 0.000 1.089 27 L CA 1.612 56.434 54.840 -0.029 0.000 0.757 27 L CB -0.692 41.377 42.059 0.018 0.000 0.899 27 L HN -0.156 nan 8.230 nan 0.000 0.434 28 I N 0.414 120.901 120.570 -0.139 0.000 2.202 28 I HA -0.266 3.905 4.170 0.001 0.000 0.242 28 I C 2.913 178.912 176.117 -0.198 0.000 1.091 28 I CA 1.439 62.547 61.300 -0.318 0.000 1.368 28 I CB -0.411 37.530 38.000 -0.098 0.000 1.058 28 I HN 0.464 nan 8.210 nan 0.000 0.410 29 S N 1.384 117.076 115.700 -0.013 0.000 2.383 29 S HA -0.101 4.370 4.470 0.001 0.000 0.227 29 S C 2.262 177.038 174.600 0.294 0.000 1.026 29 S CA 0.832 59.126 58.200 0.156 0.000 0.981 29 S CB -0.440 62.843 63.200 0.138 0.000 0.818 29 S HN 0.369 nan 8.310 nan 0.000 0.472 30 A N 2.121 125.027 122.820 0.144 0.000 1.908 30 A HA 0.242 4.563 4.320 0.001 0.000 0.218 30 A C 2.575 180.192 177.584 0.054 0.000 1.181 30 A CA 1.920 54.023 52.037 0.110 0.000 0.627 30 A CB -1.561 17.441 19.000 0.003 0.000 0.818 30 A HN 0.952 nan 8.150 nan 0.000 0.445 31 A N 0.692 123.464 122.820 -0.079 0.000 1.877 31 A HA -0.102 4.219 4.320 0.001 0.000 0.216 31 A C 2.104 179.691 177.584 0.004 0.000 1.186 31 A CA 1.579 53.538 52.037 -0.129 0.000 0.620 31 A CB -0.846 17.853 19.000 -0.502 0.000 0.822 31 A HN 1.034 nan 8.150 nan 0.000 0.443 32 I N -4.689 115.943 120.570 0.104 0.000 2.830 32 I HA -0.081 4.090 4.170 0.001 0.000 0.263 32 I C 2.132 178.445 176.117 0.327 0.000 1.230 32 I CA 0.963 62.475 61.300 0.354 0.000 1.480 32 I CB -0.357 37.844 38.000 0.335 0.000 1.095 32 I HN 0.472 nan 8.210 nan 0.000 0.455 33 W N 2.288 123.536 121.300 -0.087 0.000 2.364 33 W HA -0.192 4.468 4.660 0.001 0.000 0.281 33 W C 2.395 178.723 176.519 -0.319 0.000 1.219 33 W CA 1.917 59.046 57.345 -0.360 0.000 1.220 33 W CB -0.093 29.111 29.460 -0.427 0.000 1.127 33 W HN 0.089 nan 8.180 nan 0.000 0.556 34 S N -0.738 114.862 115.700 -0.168 0.000 2.419 34 S HA -0.224 4.247 4.470 0.001 0.000 0.235 34 S C 0.936 175.152 174.600 -0.640 0.000 1.019 34 S CA 1.268 59.197 58.200 -0.452 0.000 0.982 34 S CB -0.572 62.309 63.200 -0.531 0.000 0.789 34 S HN 0.377 nan 8.310 nan 0.000 0.490 35 Y N 1.029 121.173 120.300 -0.260 0.000 2.461 35 Y HA 0.307 4.858 4.550 0.001 0.000 0.277 35 Y C 1.096 176.626 175.900 -0.617 0.000 1.182 35 Y CA -0.580 57.341 58.100 -0.297 0.000 1.276 35 Y CB -0.304 38.099 38.460 -0.094 0.000 1.087 35 Y HN 0.003 nan 8.280 nan 0.000 0.519 36 R N 2.390 122.383 120.500 -0.846 0.000 2.698 36 R HA 0.027 4.368 4.340 0.001 0.000 0.266 36 R C -2.112 173.818 176.300 -0.617 0.000 1.026 36 R CA -1.110 54.341 56.100 -1.081 0.000 1.102 36 R CB -0.083 29.554 30.300 -1.105 0.000 0.978 36 R HN 0.059 nan 8.270 nan 0.000 0.436 37 P HA 0.094 nan 4.420 nan 0.000 0.277 37 P C -1.012 175.954 177.300 -0.557 0.000 1.240 37 P CA -0.085 62.710 63.100 -0.508 0.000 0.798 37 P CB 0.513 32.069 31.700 -0.240 0.000 0.979 38 F N 0.773 120.679 119.950 -0.074 0.000 2.410 38 F HA 0.309 4.837 4.527 0.001 0.000 0.348 38 F C 2.078 177.859 175.800 -0.031 0.000 1.106 38 F CA -0.451 57.523 58.000 -0.044 0.000 1.163 38 F CB 1.154 40.135 39.000 -0.031 0.000 1.129 38 F HN 0.334 nan 8.300 nan 0.000 0.516 39 K N 0.821 121.298 120.400 0.129 0.000 2.097 39 K HA -0.115 4.206 4.320 0.001 0.000 0.205 39 K C -0.494 176.149 176.600 0.072 0.000 1.050 39 K CA 1.782 58.108 56.287 0.065 0.000 0.938 39 K CB 0.085 32.609 32.500 0.040 0.000 0.718 39 K HN 0.909 nan 8.250 nan 0.000 0.442 40 D N -2.964 117.489 120.400 0.089 0.000 2.792 40 D HA -0.047 4.594 4.640 0.001 0.000 0.335 40 D C 0.251 176.561 176.300 0.017 0.000 1.353 40 D CA -0.690 53.338 54.000 0.047 0.000 0.839 40 D CB 0.011 40.826 40.800 0.024 0.000 1.396 40 D HN -0.120 nan 8.370 nan 0.000 0.479 41 L N 0.631 121.835 121.223 -0.032 0.000 2.042 41 L HA 0.108 4.448 4.340 0.001 0.000 0.210 41 L C 2.176 179.001 176.870 -0.076 0.000 1.076 41 L CA 2.767 57.549 54.840 -0.097 0.000 0.749 41 L CB -1.229 40.730 42.059 -0.167 0.000 0.893 41 L HN 0.685 nan 8.230 nan 0.000 0.432 42 A N -1.168 121.635 122.820 -0.029 0.000 1.972 42 A HA -0.246 4.074 4.320 0.001 0.000 0.219 42 A C 2.069 179.650 177.584 -0.006 0.000 1.169 42 A CA 1.724 53.757 52.037 -0.006 0.000 0.635 42 A CB -0.794 18.211 19.000 0.009 0.000 0.810 42 A HN 0.549 nan 8.150 nan 0.000 0.446 43 D N 0.033 120.440 120.400 0.012 0.000 2.117 43 D HA -0.096 4.545 4.640 0.001 0.000 0.198 43 D C 1.760 178.076 176.300 0.026 0.000 0.982 43 D CA 1.129 55.161 54.000 0.054 0.000 0.828 43 D CB -0.220 40.656 40.800 0.127 0.000 0.967 43 D HN 0.493 nan 8.370 nan 0.000 0.464 44 I N 0.742 121.240 120.570 -0.121 0.000 2.127 44 I HA -0.243 3.928 4.170 0.001 0.000 0.241 44 I C 2.305 178.319 176.117 -0.172 0.000 1.075 44 I CA 1.205 62.284 61.300 -0.368 0.000 1.334 44 I CB -0.366 37.294 38.000 -0.567 0.000 1.040 44 I HN 0.087 nan 8.210 nan 0.000 0.405 45 E N 0.998 121.138 120.200 -0.100 0.000 2.118 45 E HA -0.236 4.115 4.350 0.001 0.000 0.195 45 E C 2.335 178.926 176.600 -0.014 0.000 0.992 45 E CA 1.412 57.789 56.400 -0.037 0.000 0.804 45 E CB -0.208 29.491 29.700 -0.001 0.000 0.741 45 E HN 0.554 nan 8.360 nan 0.000 0.458 46 A N 1.674 124.486 122.820 -0.012 0.000 1.898 46 A HA -0.155 4.165 4.320 0.001 0.000 0.216 46 A C 2.100 179.683 177.584 -0.002 0.000 1.181 46 A CA 0.976 53.008 52.037 -0.008 0.000 0.620 46 A CB -0.212 18.782 19.000 -0.010 0.000 0.819 46 A HN 0.014 nan 8.150 nan 0.000 0.442 47 R N -0.195 120.310 120.500 0.008 0.000 2.092 47 R HA -0.007 4.333 4.340 0.001 0.000 0.231 47 R C 1.972 178.324 176.300 0.087 0.000 1.119 47 R CA 1.283 57.394 56.100 0.018 0.000 0.970 47 R CB -0.924 29.445 30.300 0.115 0.000 0.864 47 R HN 0.659 nan 8.270 nan 0.000 0.440 48 I N 0.255 120.864 120.570 0.065 0.000 2.179 48 I HA -0.276 3.894 4.170 0.001 0.000 0.242 48 I C 2.589 178.787 176.117 0.135 0.000 1.088 48 I CA 1.398 62.758 61.300 0.099 0.000 1.357 48 I CB -0.389 37.636 38.000 0.041 0.000 1.051 48 I HN 0.130 nan 8.210 nan 0.000 0.409 49 S N 0.503 116.249 115.700 0.076 0.000 2.356 49 S HA -0.236 4.234 4.470 0.001 0.000 0.223 49 S C 1.913 176.568 174.600 0.092 0.000 1.032 49 S CA 1.778 60.016 58.200 0.064 0.000 1.005 49 S CB -0.228 62.979 63.200 0.011 0.000 0.867 49 S HN 0.425 nan 8.310 nan 0.000 0.449 50 E N -0.379 119.865 120.200 0.074 0.000 2.077 50 E HA -0.116 4.234 4.350 0.001 0.000 0.193 50 E C 1.740 178.414 176.600 0.122 0.000 0.989 50 E CA 1.381 57.826 56.400 0.075 0.000 0.800 50 E CB -0.289 29.411 29.700 -0.000 0.000 0.746 50 E HN 0.652 nan 8.360 nan 0.000 0.452 51 F N 1.237 121.211 119.950 0.039 0.000 2.075 51 F HA -0.193 4.335 4.527 0.001 0.000 0.297 51 F C 1.991 177.830 175.800 0.065 0.000 1.113 51 F CA 1.430 59.472 58.000 0.070 0.000 1.218 51 F CB -0.104 38.959 39.000 0.104 0.000 0.984 51 F HN -0.083 nan 8.300 nan 0.000 0.472 52 I N -0.502 120.206 120.570 0.230 0.000 2.208 52 I HA -0.366 3.805 4.170 0.001 0.000 0.245 52 I C 2.589 178.715 176.117 0.015 0.000 1.097 52 I CA 1.785 63.155 61.300 0.117 0.000 1.363 52 I CB -0.818 37.269 38.000 0.145 0.000 1.051 52 I HN 0.297 nan 8.210 nan 0.000 0.413 53 H N 0.558 119.602 119.070 -0.043 0.000 2.457 53 H HA -0.134 4.423 4.556 0.001 0.000 0.294 53 H C 2.352 177.624 175.328 -0.093 0.000 1.064 53 H CA 1.596 57.609 56.048 -0.058 0.000 1.330 53 H CB 0.326 30.065 29.762 -0.039 0.000 1.395 53 H HN 0.377 nan 8.280 nan 0.000 0.541 54 S N 0.325 115.924 115.700 -0.169 0.000 2.515 54 S HA 0.038 4.508 4.470 0.001 0.000 0.231 54 S C 1.025 175.459 174.600 -0.276 0.000 0.987 54 S CA -0.212 57.845 58.200 -0.238 0.000 0.936 54 S CB -0.379 62.688 63.200 -0.222 0.000 0.766 54 S HN 0.203 nan 8.310 nan 0.000 0.528 55 L N 2.455 123.510 121.223 -0.280 0.000 2.436 55 L HA 0.373 4.714 4.340 0.001 0.000 0.265 55 L C -1.886 174.886 176.870 -0.163 0.000 1.168 55 L CA -2.244 52.463 54.840 -0.223 0.000 0.815 55 L CB -0.041 41.915 42.059 -0.172 0.000 1.109 55 L HN 0.116 nan 8.230 nan 0.000 0.462 56 P HA 0.033 nan 4.420 nan 0.000 0.271 56 P C -0.265 176.994 177.300 -0.068 0.000 1.233 56 P CA -0.329 62.721 63.100 -0.084 0.000 0.789 56 P CB 0.651 32.319 31.700 -0.053 0.000 0.951 57 D N 0.063 120.432 120.400 -0.050 0.000 2.158 57 D HA -0.159 4.482 4.640 0.001 0.000 0.197 57 D C 1.961 178.255 176.300 -0.009 0.000 0.995 57 D CA 2.003 55.986 54.000 -0.029 0.000 0.846 57 D CB -0.589 40.210 40.800 -0.003 0.000 0.941 57 D HN 0.456 nan 8.370 nan 0.000 0.456 58 S N -0.412 115.289 115.700 0.002 0.000 2.399 58 S HA -0.099 4.372 4.470 0.001 0.000 0.231 58 S C 2.214 176.821 174.600 0.012 0.000 1.022 58 S CA 1.324 59.537 58.200 0.021 0.000 0.983 58 S CB -0.817 62.397 63.200 0.022 0.000 0.803 58 S HN 0.273 nan 8.310 nan 0.000 0.480 59 G N 1.691 110.486 108.800 -0.009 0.000 2.408 59 G HA2 -0.072 3.888 3.960 0.001 0.000 0.217 59 G HA3 -0.072 3.888 3.960 0.001 0.000 0.217 59 G C 1.539 176.433 174.900 -0.010 0.000 1.150 59 G CA 0.608 45.706 45.100 -0.003 0.000 0.776 59 G HN 0.571 nan 8.290 nan 0.000 0.542 60 K N 0.427 120.801 120.400 -0.042 0.000 2.057 60 K HA -0.024 4.296 4.320 0.001 0.000 0.206 60 K C 2.432 178.950 176.600 -0.137 0.000 1.050 60 K CA 1.287 57.526 56.287 -0.080 0.000 0.935 60 K CB -0.129 32.314 32.500 -0.096 0.000 0.715 60 K HN 0.352 nan 8.250 nan 0.000 0.439 61 E N 0.133 120.269 120.200 -0.106 0.000 2.085 61 E HA -0.164 4.187 4.350 0.001 0.000 0.194 61 E C 2.198 178.789 176.600 -0.015 0.000 0.994 61 E CA 1.117 57.460 56.400 -0.096 0.000 0.801 61 E CB -0.249 29.512 29.700 0.102 0.000 0.743 61 E HN 0.461 nan 8.360 nan 0.000 0.453 62 G N 1.530 110.343 108.800 0.022 0.000 2.476 62 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 62 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 62 G C 1.610 176.546 174.900 0.060 0.000 1.164 62 G CA 0.907 46.038 45.100 0.052 0.000 0.768 62 G HN 0.134 nan 8.290 nan 0.000 0.560 63 I N 0.403 121.001 120.570 0.046 0.000 2.151 63 I HA -0.200 3.970 4.170 0.001 0.000 0.243 63 I C 2.766 178.977 176.117 0.157 0.000 1.080 63 I CA 0.876 62.231 61.300 0.092 0.000 1.339 63 I CB -0.248 37.797 38.000 0.074 0.000 1.039 63 I HN 0.148 nan 8.210 nan 0.000 0.409 64 L N 0.039 121.256 121.223 -0.010 0.000 2.046 64 L HA -0.186 4.155 4.340 0.001 0.000 0.208 64 L C 2.622 179.577 176.870 0.142 0.000 1.077 64 L CA 1.369 56.160 54.840 -0.081 0.000 0.747 64 L CB -0.553 41.258 42.059 -0.412 0.000 0.896 64 L HN 0.158 nan 8.230 nan 0.000 0.432 65 R N -1.075 119.513 120.500 0.148 0.000 2.237 65 R HA -0.087 4.254 4.340 0.001 0.000 0.219 65 R C 2.058 178.448 176.300 0.149 0.000 1.080 65 R CA 0.863 57.068 56.100 0.174 0.000 0.995 65 R CB -0.459 29.934 30.300 0.156 0.000 0.875 65 R HN 0.397 nan 8.270 nan 0.000 0.462 66 C N -0.247 119.144 119.300 0.151 0.000 2.562 66 C HA 0.073 4.534 4.460 0.001 0.000 0.266 66 C C 0.516 175.522 174.990 0.026 0.000 1.382 66 C CA -0.241 58.821 59.018 0.072 0.000 1.742 66 C CB -1.343 26.408 27.740 0.019 0.000 1.812 66 C HN 0.352 nan 8.230 nan 0.000 0.559 67 H N 1.190 120.274 119.070 0.024 0.000 2.481 67 H HA 0.355 4.911 4.556 0.001 0.000 0.339 67 H C -2.032 173.316 175.328 0.033 0.000 1.131 67 H CA -1.182 54.875 56.048 0.015 0.000 1.301 67 H CB 0.324 30.081 29.762 -0.009 0.000 1.476 67 H HN 0.157 nan 8.280 nan 0.000 0.529 68 P HA 0.084 nan 4.420 nan 0.000 0.279 68 P C -0.503 176.861 177.300 0.107 0.000 1.252 68 P CA -0.609 62.549 63.100 0.096 0.000 0.811 68 P CB 1.148 32.884 31.700 0.060 0.000 1.035 69 D N 0.475 120.932 120.400 0.095 0.000 2.382 69 D HA 0.126 4.767 4.640 0.001 0.000 0.240 69 D C 0.358 176.708 176.300 0.084 0.000 1.146 69 D CA 0.130 54.185 54.000 0.092 0.000 0.897 69 D CB 0.216 41.064 40.800 0.080 0.000 1.197 69 D HN 0.243 nan 8.370 nan 0.000 0.432 70 L N 1.381 122.660 121.223 0.093 0.000 2.410 70 L HA 0.198 4.539 4.340 0.001 0.000 0.273 70 L C 1.160 178.071 176.870 0.068 0.000 1.144 70 L CA -0.205 54.684 54.840 0.083 0.000 0.863 70 L CB 0.289 42.413 42.059 0.108 0.000 1.140 70 L HN 0.631 nan 8.230 nan 0.000 0.463 71 A N 2.628 125.485 122.820 0.061 0.000 2.832 71 A HA -0.150 4.171 4.320 0.001 0.000 0.280 71 A C 0.788 178.420 177.584 0.080 0.000 1.464 71 A CA 0.811 52.885 52.037 0.062 0.000 0.804 71 A CB -2.233 16.801 19.000 0.057 0.000 1.020 71 A HN 0.929 nan 8.150 nan 0.000 0.563 72 G N -1.634 107.214 108.800 0.081 0.000 2.736 72 G HA2 0.488 4.448 3.960 0.001 0.000 0.229 72 G HA3 0.488 4.448 3.960 0.001 0.000 0.229 72 G C 0.727 175.678 174.900 0.086 0.000 1.380 72 G CA 0.214 45.374 45.100 0.100 0.000 1.040 72 G HN 0.520 nan 8.290 nan 0.000 0.568 73 R N -0.636 119.918 120.500 0.089 0.000 2.096 73 R HA -0.098 4.243 4.340 0.001 0.000 0.235 73 R C 1.743 178.074 176.300 0.052 0.000 1.127 73 R CA 1.979 58.122 56.100 0.071 0.000 0.968 73 R CB -0.309 30.035 30.300 0.074 0.000 0.861 73 R HN 0.467 nan 8.270 nan 0.000 0.440 74 D N 0.570 121.000 120.400 0.050 0.000 2.149 74 D HA -0.147 4.493 4.640 0.001 0.000 0.201 74 D C 1.791 178.111 176.300 0.032 0.000 0.972 74 D CA 0.609 54.632 54.000 0.037 0.000 0.835 74 D CB -0.196 40.625 40.800 0.035 0.000 0.966 74 D HN 0.162 nan 8.370 nan 0.000 0.476 75 L N 0.883 122.129 121.223 0.038 0.000 2.017 75 L HA -0.174 4.167 4.340 0.001 0.000 0.208 75 L C 1.989 178.876 176.870 0.028 0.000 1.073 75 L CA 1.665 56.524 54.840 0.032 0.000 0.745 75 L CB -0.420 41.662 42.059 0.037 0.000 0.894 75 L HN -0.108 nan 8.230 nan 0.000 0.432 76 Q N -0.652 119.167 119.800 0.033 0.000 2.170 76 Q HA -0.105 4.236 4.340 0.001 0.000 0.203 76 Q C 2.123 178.136 176.000 0.020 0.000 0.976 76 Q CA 1.700 57.518 55.803 0.026 0.000 0.858 76 Q CB -0.278 28.477 28.738 0.028 0.000 0.907 76 Q HN 0.564 nan 8.270 nan 0.000 0.433 77 S N -1.029 114.684 115.700 0.022 0.000 2.575 77 S HA 0.211 4.682 4.470 0.001 0.000 0.215 77 S C 1.019 175.627 174.600 0.014 0.000 0.966 77 S CA 0.451 58.662 58.200 0.017 0.000 0.911 77 S CB 0.576 63.787 63.200 0.020 0.000 0.780 77 S HN 0.562 nan 8.310 nan 0.000 0.514 78 G N 2.714 111.523 108.800 0.014 0.000 2.273 78 G HA2 -0.287 3.674 3.960 0.001 0.000 0.280 78 G HA3 -0.287 3.674 3.960 0.001 0.000 0.280 78 G C 0.421 175.326 174.900 0.008 0.000 1.047 78 G CA 0.723 45.829 45.100 0.010 0.000 0.869 78 G HN 0.670 nan 8.290 nan 0.000 0.502 79 T N -2.084 112.476 114.554 0.011 0.000 3.228 79 T HA 0.605 4.955 4.350 0.001 0.000 0.278 79 T C 0.868 175.572 174.700 0.006 0.000 1.014 79 T CA -0.468 61.637 62.100 0.008 0.000 0.904 79 T CB 0.457 69.332 68.868 0.011 0.000 1.110 79 T HN 0.400 nan 8.240 nan 0.000 0.541 80 L N 3.013 124.240 121.223 0.006 0.000 2.452 80 L HA 0.360 4.700 4.340 0.001 0.000 0.267 80 L C 1.329 178.195 176.870 -0.008 0.000 1.188 80 L CA -0.756 54.085 54.840 0.002 0.000 0.821 80 L CB 0.556 42.619 42.059 0.007 0.000 1.102 80 L HN 0.381 nan 8.230 nan 0.000 0.470 81 T N -1.048 113.496 114.554 -0.017 0.000 2.855 81 T HA 0.054 4.404 4.350 0.001 0.000 0.314 81 T C -1.831 172.857 174.700 -0.021 0.000 1.077 81 T CA -1.241 60.844 62.100 -0.025 0.000 1.095 81 T CB 0.554 69.399 68.868 -0.039 0.000 0.987 81 T HN 0.400 nan 8.240 nan 0.000 0.546 82 P HA -0.103 nan 4.420 nan 0.000 0.216 82 P C 1.318 178.607 177.300 -0.019 0.000 1.153 82 P CA 1.171 64.258 63.100 -0.021 0.000 0.858 82 P CB 0.042 31.725 31.700 -0.028 0.000 0.789 83 E N -0.822 119.364 120.200 -0.024 0.000 2.051 83 E HA -0.109 4.242 4.350 0.001 0.000 0.192 83 E C 2.193 178.787 176.600 -0.010 0.000 0.991 83 E CA 1.434 57.822 56.400 -0.019 0.000 0.799 83 E CB -0.932 28.754 29.700 -0.024 0.000 0.748 83 E HN 0.130 nan 8.360 nan 0.000 0.449 84 S N 0.424 116.117 115.700 -0.011 0.000 2.368 84 S HA -0.213 4.257 4.470 0.001 0.000 0.224 84 S C 1.948 176.551 174.600 0.006 0.000 1.029 84 S CA 1.264 59.464 58.200 0.001 0.000 0.988 84 S CB -0.235 62.965 63.200 -0.001 0.000 0.838 84 S HN 0.173 nan 8.310 nan 0.000 0.462 85 Q N 1.672 121.473 119.800 0.001 0.000 2.077 85 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 85 Q C 1.838 177.841 176.000 0.004 0.000 0.989 85 Q CA 1.889 57.694 55.803 0.004 0.000 0.853 85 Q CB -0.369 28.369 28.738 0.000 0.000 0.907 85 Q HN 0.604 nan 8.270 nan 0.000 0.418 86 E N -0.165 120.035 120.200 -0.000 0.000 2.051 86 E HA -0.205 4.146 4.350 0.001 0.000 0.192 86 E C 2.082 178.685 176.600 0.004 0.000 0.991 86 E CA 1.335 57.735 56.400 -0.000 0.000 0.799 86 E CB -0.109 29.589 29.700 -0.004 0.000 0.748 86 E HN 0.519 nan 8.360 nan 0.000 0.449 87 E N 0.866 121.069 120.200 0.005 0.000 2.058 87 E HA -0.210 4.140 4.350 0.001 0.000 0.194 87 E C 2.235 178.843 176.600 0.013 0.000 0.997 87 E CA 1.084 57.488 56.400 0.007 0.000 0.801 87 E CB -0.016 29.689 29.700 0.009 0.000 0.746 87 E HN 0.251 nan 8.360 nan 0.000 0.450 88 Q N 0.149 119.959 119.800 0.017 0.000 2.119 88 Q HA -0.132 4.209 4.340 0.001 0.000 0.201 88 Q C 2.477 178.489 176.000 0.020 0.000 0.972 88 Q CA 1.603 57.420 55.803 0.024 0.000 0.847 88 Q CB -0.102 28.653 28.738 0.028 0.000 0.903 88 Q HN 0.278 nan 8.270 nan 0.000 0.433 89 S N 0.426 116.136 115.700 0.015 0.000 2.383 89 S HA -0.249 4.222 4.470 0.001 0.000 0.227 89 S C 1.962 176.570 174.600 0.012 0.000 1.026 89 S CA 1.324 59.532 58.200 0.013 0.000 0.981 89 S CB -0.275 62.931 63.200 0.009 0.000 0.818 89 S HN 0.393 nan 8.310 nan 0.000 0.472 90 Q N 1.159 120.965 119.800 0.010 0.000 2.224 90 Q HA 0.110 4.451 4.340 0.001 0.000 0.203 90 Q C 1.932 177.939 176.000 0.012 0.000 0.970 90 Q CA 1.096 56.904 55.803 0.009 0.000 0.865 90 Q CB -0.432 28.309 28.738 0.006 0.000 0.922 90 Q HN 0.734 nan 8.270 nan 0.000 0.445 91 A N -0.423 122.407 122.820 0.016 0.000 2.218 91 A HA 0.337 4.658 4.320 0.001 0.000 0.209 91 A C 1.411 179.008 177.584 0.023 0.000 1.168 91 A CA 0.730 52.779 52.037 0.021 0.000 0.804 91 A CB -0.095 18.920 19.000 0.026 0.000 0.834 91 A HN 0.629 nan 8.150 nan 0.000 0.482 92 G N -1.750 107.062 108.800 0.021 0.000 2.138 92 G HA2 -0.196 3.764 3.960 0.001 0.000 0.193 92 G HA3 -0.196 3.764 3.960 0.001 0.000 0.193 92 G C 0.665 175.580 174.900 0.025 0.000 0.998 92 G CA 0.348 45.461 45.100 0.022 0.000 0.668 92 G HN 0.170 nan 8.290 nan 0.000 0.516 93 M N 1.214 120.830 119.600 0.027 0.000 2.506 93 M HA 0.069 4.549 4.480 0.001 0.000 0.260 93 M C 2.500 178.817 176.300 0.028 0.000 1.104 93 M CA 1.953 57.272 55.300 0.031 0.000 1.112 93 M CB -1.025 31.596 32.600 0.035 0.000 1.401 93 M HN 0.564 nan 8.290 nan 0.000 0.473 94 T N -4.263 110.305 114.554 0.023 0.000 3.081 94 T HA 0.019 4.369 4.350 0.001 0.000 0.255 94 T C 1.371 176.082 174.700 0.018 0.000 1.113 94 T CA 0.898 63.010 62.100 0.020 0.000 1.082 94 T CB -0.177 68.701 68.868 0.016 0.000 0.939 94 T HN 0.224 nan 8.240 nan 0.000 0.506 95 T N 1.609 116.174 114.554 0.019 0.000 3.415 95 T HA 0.453 4.803 4.350 0.001 0.000 0.282 95 T C -0.101 174.610 174.700 0.019 0.000 1.007 95 T CA -0.589 61.521 62.100 0.016 0.000 0.958 95 T CB -0.711 68.165 68.868 0.013 0.000 1.171 95 T HN 0.320 nan 8.240 nan 0.000 0.500 96 L N 3.124 124.361 121.223 0.023 0.000 2.416 96 L HA 0.345 4.686 4.340 0.001 0.000 0.272 96 L C 0.776 177.660 176.870 0.024 0.000 1.161 96 L CA -0.658 54.199 54.840 0.028 0.000 0.845 96 L CB 0.401 42.481 42.059 0.036 0.000 1.119 96 L HN 0.488 nan 8.230 nan 0.000 0.464 97 D N 0.632 121.046 120.400 0.023 0.000 2.411 97 D HA 0.053 4.693 4.640 0.001 0.000 0.251 97 D C 1.093 177.405 176.300 0.020 0.000 1.201 97 D CA -0.196 53.815 54.000 0.017 0.000 0.996 97 D CB 0.720 41.528 40.800 0.013 0.000 1.101 97 D HN 0.501 nan 8.370 nan 0.000 0.504 98 S N -0.590 115.118 115.700 0.013 0.000 2.399 98 S HA -0.155 4.316 4.470 0.001 0.000 0.231 98 S C 1.997 176.609 174.600 0.020 0.000 1.022 98 S CA 0.892 59.099 58.200 0.012 0.000 0.983 98 S CB -0.946 62.255 63.200 0.003 0.000 0.803 98 S HN 0.657 nan 8.310 nan 0.000 0.480 99 A N 1.939 124.770 122.820 0.019 0.000 1.898 99 A HA -0.032 4.289 4.320 0.001 0.000 0.216 99 A C 2.156 179.774 177.584 0.056 0.000 1.181 99 A CA 1.379 53.429 52.037 0.021 0.000 0.620 99 A CB -0.690 18.310 19.000 -0.000 0.000 0.819 99 A HN 0.649 nan 8.150 nan 0.000 0.442 100 E N -0.222 120.013 120.200 0.059 0.000 2.110 100 E HA -0.145 4.205 4.350 0.001 0.000 0.193 100 E C 1.845 178.506 176.600 0.102 0.000 0.988 100 E CA 1.142 57.598 56.400 0.093 0.000 0.804 100 E CB -0.305 29.434 29.700 0.065 0.000 0.745 100 E HN 0.690 nan 8.360 nan 0.000 0.458 101 I N 0.476 121.090 120.570 0.073 0.000 2.163 101 I HA -0.263 3.907 4.170 0.001 0.000 0.243 101 I C 2.530 178.712 176.117 0.107 0.000 1.085 101 I CA 0.888 62.232 61.300 0.073 0.000 1.347 101 I CB -0.242 37.781 38.000 0.039 0.000 1.044 101 I HN 0.048 nan 8.210 nan 0.000 0.408 102 V N 0.061 120.034 119.914 0.099 0.000 2.548 102 V HA -0.303 3.817 4.120 0.001 0.000 0.249 102 V C 2.501 178.716 176.094 0.203 0.000 1.055 102 V CA 2.031 64.409 62.300 0.129 0.000 1.065 102 V CB -0.578 31.291 31.823 0.076 0.000 0.681 102 V HN 0.472 nan 8.190 nan 0.000 0.462 103 H N -0.508 118.598 119.070 0.059 0.000 2.321 103 H HA -0.090 4.466 4.556 0.001 0.000 0.300 103 H C 2.198 177.546 175.328 0.034 0.000 1.087 103 H CA 2.433 58.504 56.048 0.038 0.000 1.319 103 H CB -0.157 29.614 29.762 0.015 0.000 1.379 103 H HN 0.240 nan 8.280 nan 0.000 0.501 104 M N -0.773 118.834 119.600 0.012 0.000 2.159 104 M HA -0.183 4.298 4.480 0.001 0.000 0.263 104 M C 2.055 178.348 176.300 -0.011 0.000 1.063 104 M CA 1.319 56.579 55.300 -0.067 0.000 1.110 104 M CB -1.167 31.433 32.600 -0.000 0.000 1.374 104 M HN 0.386 nan 8.290 nan 0.000 0.411 105 Y N 0.835 121.119 120.300 -0.026 0.000 2.145 105 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 105 Y C 2.729 178.621 175.900 -0.012 0.000 1.145 105 Y CA 2.146 60.242 58.100 -0.007 0.000 1.148 105 Y CB -0.359 38.108 38.460 0.012 0.000 0.981 105 Y HN 0.159 nan 8.280 nan 0.000 0.507 106 R N 0.048 120.593 120.500 0.076 0.000 2.073 106 R HA -0.163 4.178 4.340 0.001 0.000 0.234 106 R C 2.224 178.461 176.300 -0.104 0.000 1.134 106 R CA 1.933 58.034 56.100 0.000 0.000 0.952 106 R CB -0.506 29.852 30.300 0.097 0.000 0.850 106 R HN 0.455 nan 8.270 nan 0.000 0.433 107 L N 0.800 121.933 121.223 -0.149 0.000 2.017 107 L HA -0.209 4.131 4.340 0.001 0.000 0.208 107 L C 2.276 179.065 176.870 -0.135 0.000 1.073 107 L CA 1.194 55.926 54.840 -0.180 0.000 0.745 107 L CB -0.632 41.231 42.059 -0.326 0.000 0.894 107 L HN 0.293 nan 8.230 nan 0.000 0.432 108 N N -0.545 118.054 118.700 -0.168 0.000 2.104 108 N HA -0.195 4.545 4.740 0.001 0.000 0.190 108 N C 2.111 177.571 175.510 -0.083 0.000 1.024 108 N CA 1.733 54.719 53.050 -0.107 0.000 0.853 108 N CB -0.210 38.207 38.487 -0.117 0.000 1.008 108 N HN 0.207 nan 8.380 nan 0.000 0.424 109 S N 0.845 116.404 115.700 -0.236 0.000 2.368 109 S HA -0.098 4.372 4.470 0.001 0.000 0.225 109 S C 1.684 176.225 174.600 -0.099 0.000 1.030 109 S CA 1.136 59.198 58.200 -0.231 0.000 0.999 109 S CB -0.046 62.922 63.200 -0.388 0.000 0.844 109 S HN 0.315 nan 8.310 nan 0.000 0.459 110 E N -0.832 119.324 120.200 -0.074 0.000 2.072 110 E HA -0.135 4.216 4.350 0.001 0.000 0.191 110 E C 1.837 178.416 176.600 -0.035 0.000 0.985 110 E CA 1.371 57.735 56.400 -0.059 0.000 0.801 110 E CB -0.315 29.355 29.700 -0.050 0.000 0.750 110 E HN 0.756 nan 8.360 nan 0.000 0.452 111 Y N 2.008 122.270 120.300 -0.062 0.000 2.114 111 Y HA -0.245 4.306 4.550 0.001 0.000 0.284 111 Y C 2.015 177.940 175.900 0.041 0.000 1.143 111 Y CA 1.719 59.855 58.100 0.060 0.000 1.135 111 Y CB 0.146 38.689 38.460 0.139 0.000 0.980 111 Y HN -0.162 nan 8.280 nan 0.000 0.499 112 K N -0.338 120.206 120.400 0.240 0.000 2.063 112 K HA -0.253 4.068 4.320 0.001 0.000 0.208 112 K C 1.990 178.554 176.600 -0.059 0.000 1.048 112 K CA 1.690 58.044 56.287 0.112 0.000 0.928 112 K CB -0.221 32.338 32.500 0.098 0.000 0.713 112 K HN 0.248 nan 8.250 nan 0.000 0.442 113 E N 1.469 121.614 120.200 -0.092 0.000 2.077 113 E HA -0.187 4.163 4.350 0.001 0.000 0.193 113 E C 1.972 178.430 176.600 -0.237 0.000 0.989 113 E CA 1.363 57.683 56.400 -0.133 0.000 0.800 113 E CB -0.014 29.619 29.700 -0.113 0.000 0.746 113 E HN 0.187 nan 8.360 nan 0.000 0.452 114 R N -1.373 118.903 120.500 -0.374 0.000 2.066 114 R HA -0.081 4.260 4.340 0.001 0.000 0.232 114 R C 1.564 177.409 176.300 -0.758 0.000 1.131 114 R CA 1.749 57.462 56.100 -0.646 0.000 0.955 114 R CB -0.303 29.405 30.300 -0.988 0.000 0.851 114 R HN 0.233 nan 8.270 nan 0.000 0.432 115 F N -0.860 118.746 119.950 -0.573 0.000 2.717 115 F HA 0.374 4.902 4.527 0.001 0.000 0.295 115 F C 1.446 176.764 175.800 -0.803 0.000 1.117 115 F CA 0.567 58.061 58.000 -0.843 0.000 1.361 115 F CB 0.697 38.818 39.000 -1.464 0.000 1.112 115 F HN 0.344 nan 8.300 nan 0.000 0.594 116 G N 1.101 109.700 108.800 -0.334 0.000 2.160 116 G HA2 -0.293 3.668 3.960 0.001 0.000 0.251 116 G HA3 -0.293 3.668 3.960 0.001 0.000 0.251 116 G C -0.043 174.877 174.900 0.033 0.000 1.008 116 G CA 0.432 45.461 45.100 -0.118 0.000 0.724 116 G HN 0.494 nan 8.290 nan 0.000 0.514 117 F N -2.972 117.087 119.950 0.181 0.000 2.713 117 F HA 0.792 5.320 4.527 0.001 0.000 0.311 117 F C -2.801 173.182 175.800 0.304 0.000 1.141 117 F CA -2.736 55.376 58.000 0.187 0.000 0.939 117 F CB 0.739 39.821 39.000 0.137 0.000 1.325 117 F HN -0.019 nan 8.300 nan 0.000 0.453 118 P HA 0.138 nan 4.420 nan 0.000 0.274 118 P C -0.870 176.622 177.300 0.321 0.000 1.237 118 P CA -0.017 63.306 63.100 0.373 0.000 0.793 118 P CB 0.747 32.577 31.700 0.216 0.000 0.977 119 F N 2.656 122.464 119.950 -0.238 0.000 2.506 119 F HA 0.211 4.738 4.527 0.001 0.000 0.371 119 F C -0.619 175.002 175.800 -0.298 0.000 1.078 119 F CA 0.239 57.801 58.000 -0.729 0.000 1.195 119 F CB 0.186 38.595 39.000 -0.984 0.000 1.099 119 F HN -0.040 nan 8.300 nan 0.000 0.548 120 V N 8.826 128.214 119.914 -0.877 0.000 2.495 120 V HA 0.527 4.647 4.120 0.001 0.000 0.298 120 V C -0.344 175.228 176.094 -0.870 0.000 1.031 120 V CA -0.861 61.027 62.300 -0.687 0.000 0.871 120 V CB 1.579 33.060 31.823 -0.571 0.000 0.988 120 V HN 0.800 nan 8.190 nan 0.000 0.432 121 I N 3.431 123.651 120.570 -0.583 0.000 2.894 121 I HA 0.462 4.633 4.170 0.001 0.000 0.302 121 I C -0.535 175.476 176.117 -0.177 0.000 1.188 121 I CA -0.553 60.513 61.300 -0.389 0.000 1.014 121 I CB 1.981 39.795 38.000 -0.311 0.000 1.242 121 I HN 0.745 nan 8.210 nan 0.000 0.430 122 C N 6.448 125.677 119.300 -0.118 0.000 2.459 122 C HA 0.493 4.954 4.460 0.001 0.000 0.358 122 C C 1.603 176.572 174.990 -0.034 0.000 1.162 122 C CA 0.176 59.155 59.018 -0.064 0.000 1.559 122 C CB -0.864 26.842 27.740 -0.057 0.000 2.132 122 C HN 0.846 nan 8.230 nan 0.000 0.536 123 A N 5.328 128.137 122.820 -0.019 0.000 2.014 123 A HA -0.070 4.250 4.320 0.001 0.000 0.218 123 A C 2.319 179.904 177.584 0.002 0.000 1.163 123 A CA 0.981 53.020 52.037 0.003 0.000 0.652 123 A CB -0.281 18.727 19.000 0.013 0.000 0.808 123 A HN 0.903 nan 8.150 nan 0.000 0.449 124 R N -0.787 119.709 120.500 -0.007 0.000 2.285 124 R HA 0.111 4.452 4.340 0.001 0.000 0.213 124 R C 0.790 177.083 176.300 -0.012 0.000 1.068 124 R CA 0.719 56.813 56.100 -0.009 0.000 1.004 124 R CB -0.188 30.103 30.300 -0.014 0.000 0.873 124 R HN 0.480 nan 8.270 nan 0.000 0.467 125 L N -0.382 120.832 121.223 -0.014 0.000 2.766 125 L HA 0.209 4.549 4.340 0.001 0.000 0.242 125 L C -0.676 176.193 176.870 -0.002 0.000 1.136 125 L CA -0.130 54.702 54.840 -0.014 0.000 0.933 125 L CB 0.262 42.307 42.059 -0.024 0.000 1.241 125 L HN 0.050 nan 8.230 nan 0.000 0.522 126 N N 0.098 118.802 118.700 0.007 0.000 2.260 126 N HA 0.242 4.982 4.740 0.001 0.000 0.293 126 N C -0.843 174.680 175.510 0.023 0.000 1.058 126 N CA -0.734 52.328 53.050 0.019 0.000 0.824 126 N CB 1.271 39.778 38.487 0.034 0.000 1.551 126 N HN 0.006 nan 8.380 nan 0.000 0.475 127 N N 0.127 118.840 118.700 0.023 0.000 2.413 127 N HA 0.207 4.948 4.740 0.001 0.000 0.266 127 N C 0.850 176.378 175.510 0.030 0.000 1.238 127 N CA -0.625 52.439 53.050 0.024 0.000 0.972 127 N CB 0.797 39.295 38.487 0.019 0.000 1.210 127 N HN 0.487 nan 8.380 nan 0.000 0.547 128 K N -0.512 119.905 120.400 0.029 0.000 2.049 128 K HA -0.312 4.009 4.320 0.001 0.000 0.219 128 K C 1.743 178.362 176.600 0.032 0.000 1.056 128 K CA 2.528 58.834 56.287 0.031 0.000 0.946 128 K CB -0.778 31.740 32.500 0.029 0.000 0.723 128 K HN 0.647 nan 8.250 nan 0.000 0.453 129 A N 1.009 123.847 122.820 0.030 0.000 1.898 129 A HA -0.186 4.135 4.320 0.001 0.000 0.216 129 A C 1.744 179.347 177.584 0.031 0.000 1.181 129 A CA 2.016 54.072 52.037 0.032 0.000 0.620 129 A CB -0.672 18.345 19.000 0.027 0.000 0.819 129 A HN 0.463 nan 8.150 nan 0.000 0.442 130 D N 0.122 120.541 120.400 0.032 0.000 2.133 130 D HA -0.155 4.486 4.640 0.001 0.000 0.195 130 D C 1.787 178.117 176.300 0.050 0.000 0.997 130 D CA 1.255 55.278 54.000 0.038 0.000 0.840 130 D CB -0.363 40.459 40.800 0.037 0.000 0.947 130 D HN 0.538 nan 8.370 nan 0.000 0.452 131 I N 0.191 120.791 120.570 0.051 0.000 2.252 131 I HA -0.207 3.964 4.170 0.001 0.000 0.245 131 I C 2.419 178.514 176.117 -0.036 0.000 1.102 131 I CA 0.504 61.844 61.300 0.066 0.000 1.385 131 I CB -0.009 38.037 38.000 0.076 0.000 1.064 131 I HN -0.117 nan 8.210 nan 0.000 0.414 132 V N 0.811 120.700 119.914 -0.041 0.000 2.343 132 V HA -0.293 3.827 4.120 0.001 0.000 0.247 132 V C 2.631 178.690 176.094 -0.058 0.000 1.051 132 V CA 1.940 64.191 62.300 -0.081 0.000 1.036 132 V CB -0.719 31.112 31.823 0.013 0.000 0.654 132 V HN 0.411 nan 8.190 nan 0.000 0.451 133 R N -0.514 119.985 120.500 -0.002 0.000 2.073 133 R HA -0.194 4.146 4.340 0.001 0.000 0.234 133 R C 2.398 178.708 176.300 0.017 0.000 1.134 133 R CA 1.622 57.732 56.100 0.016 0.000 0.952 133 R CB -0.162 30.157 30.300 0.031 0.000 0.850 133 R HN 0.444 nan 8.270 nan 0.000 0.433 134 Q N 0.545 120.367 119.800 0.037 0.000 2.119 134 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 134 Q C 2.222 178.264 176.000 0.071 0.000 0.972 134 Q CA 1.033 56.903 55.803 0.111 0.000 0.847 134 Q CB -0.229 28.638 28.738 0.216 0.000 0.903 134 Q HN 0.410 nan 8.270 nan 0.000 0.433 135 L N 0.356 121.434 121.223 -0.242 0.000 2.017 135 L HA -0.205 4.136 4.340 0.001 0.000 0.208 135 L C 2.303 179.072 176.870 -0.168 0.000 1.073 135 L CA 1.190 55.662 54.840 -0.614 0.000 0.745 135 L CB -0.209 41.291 42.059 -0.933 0.000 0.894 135 L HN 0.141 nan 8.230 nan 0.000 0.432 136 S N -0.596 115.040 115.700 -0.106 0.000 2.368 136 S HA -0.208 4.262 4.470 0.001 0.000 0.225 136 S C 1.710 176.339 174.600 0.049 0.000 1.030 136 S CA 1.394 59.585 58.200 -0.015 0.000 0.999 136 S CB -0.228 62.973 63.200 0.001 0.000 0.844 136 S HN 0.466 nan 8.310 nan 0.000 0.459 137 E N 0.855 121.092 120.200 0.062 0.000 2.047 137 E HA -0.065 4.286 4.350 0.001 0.000 0.191 137 E C 2.367 179.051 176.600 0.139 0.000 0.987 137 E CA 0.755 57.208 56.400 0.088 0.000 0.799 137 E CB -0.100 29.648 29.700 0.080 0.000 0.752 137 E HN 0.367 nan 8.360 nan 0.000 0.449 138 R N 0.493 121.111 120.500 0.197 0.000 2.148 138 R HA -0.023 4.318 4.340 0.001 0.000 0.223 138 R C 2.414 178.952 176.300 0.396 0.000 1.088 138 R CA 0.455 56.727 56.100 0.288 0.000 0.985 138 R CB -0.210 30.327 30.300 0.394 0.000 0.880 138 R HN 0.155 nan 8.270 nan 0.000 0.451 139 L N 0.868 122.317 121.223 0.377 0.000 2.189 139 L HA -0.239 4.101 4.340 0.001 0.000 0.214 139 L C 1.979 178.971 176.870 0.203 0.000 1.097 139 L CA 1.258 56.297 54.840 0.331 0.000 0.764 139 L CB -0.176 41.982 42.059 0.165 0.000 0.900 139 L HN 0.087 nan 8.230 nan 0.000 0.436 140 K N -0.568 119.934 120.400 0.170 0.000 2.365 140 K HA 0.057 4.378 4.320 0.001 0.000 0.197 140 K C 0.442 177.125 176.600 0.139 0.000 1.042 140 K CA 0.035 56.386 56.287 0.108 0.000 0.987 140 K CB -0.327 32.219 32.500 0.077 0.000 0.779 140 K HN 0.288 nan 8.250 nan 0.000 0.484 141 N N 1.899 120.738 118.700 0.232 0.000 2.453 141 N HA 0.008 4.748 4.740 0.001 0.000 0.253 141 N C 0.135 175.794 175.510 0.249 0.000 1.252 141 N CA 0.241 53.419 53.050 0.213 0.000 0.917 141 N CB 0.496 39.096 38.487 0.188 0.000 1.117 141 N HN 0.002 nan 8.380 nan 0.000 0.442 142 R N 1.131 121.729 120.500 0.163 0.000 2.738 142 R HA 0.133 4.474 4.340 0.001 0.000 0.268 142 R C 1.492 177.940 176.300 0.247 0.000 1.062 142 R CA -0.220 55.969 56.100 0.148 0.000 1.158 142 R CB 0.818 31.170 30.300 0.087 0.000 1.046 142 R HN 0.486 nan 8.270 nan 0.000 0.493 143 R N 0.304 120.947 120.500 0.237 0.000 2.091 143 R HA -0.161 4.179 4.340 0.001 0.000 0.238 143 R C 2.227 178.650 176.300 0.205 0.000 1.136 143 R CA 2.213 58.503 56.100 0.317 0.000 0.959 143 R CB -0.534 29.887 30.300 0.202 0.000 0.856 143 R HN 0.846 nan 8.270 nan 0.000 0.437 144 T N -0.969 113.663 114.554 0.131 0.000 2.708 144 T HA -0.074 4.277 4.350 0.001 0.000 0.266 144 T C 2.148 176.891 174.700 0.072 0.000 1.037 144 T CA 1.131 63.286 62.100 0.091 0.000 1.146 144 T CB -0.319 68.586 68.868 0.063 0.000 0.865 144 T HN 0.257 nan 8.240 nan 0.000 0.435 145 A N 1.746 124.609 122.820 0.072 0.000 1.902 145 A HA -0.081 4.240 4.320 0.001 0.000 0.217 145 A C 2.316 179.915 177.584 0.026 0.000 1.181 145 A CA 1.998 54.064 52.037 0.049 0.000 0.623 145 A CB -0.873 18.162 19.000 0.058 0.000 0.818 145 A HN 0.556 nan 8.150 nan 0.000 0.443 146 E N -0.355 119.854 120.200 0.014 0.000 2.106 146 E HA -0.138 4.212 4.350 0.001 0.000 0.192 146 E C 1.744 178.315 176.600 -0.049 0.000 0.984 146 E CA 1.018 57.350 56.400 -0.114 0.000 0.806 146 E CB -0.380 28.971 29.700 -0.582 0.000 0.750 146 E HN 0.413 nan 8.360 nan 0.000 0.458 147 L N 0.917 122.160 121.223 0.033 0.000 2.046 147 L HA -0.142 4.198 4.340 0.001 0.000 0.208 147 L C 2.201 179.022 176.870 -0.082 0.000 1.077 147 L CA 2.245 57.063 54.840 -0.037 0.000 0.747 147 L CB -0.743 41.327 42.059 0.018 0.000 0.896 147 L HN 0.165 nan 8.230 nan 0.000 0.432 148 E N -1.133 119.048 120.200 -0.031 0.000 2.051 148 E HA -0.266 4.084 4.350 0.001 0.000 0.192 148 E C 2.391 178.962 176.600 -0.048 0.000 0.991 148 E CA 1.789 58.173 56.400 -0.026 0.000 0.799 148 E CB -0.767 28.933 29.700 0.001 0.000 0.748 148 E HN 0.629 nan 8.360 nan 0.000 0.449 149 C N -0.056 119.217 119.300 -0.045 0.000 2.398 149 C HA -0.131 4.330 4.460 0.001 0.000 0.276 149 C C 2.808 177.738 174.990 -0.100 0.000 1.222 149 C CA 1.619 60.606 59.018 -0.053 0.000 1.746 149 C CB -1.347 26.375 27.740 -0.029 0.000 2.039 149 C HN 0.606 nan 8.230 nan 0.000 0.470 150 A N 0.124 122.865 122.820 -0.133 0.000 1.898 150 A HA -0.018 4.303 4.320 0.001 0.000 0.216 150 A C 2.067 179.513 177.584 -0.230 0.000 1.181 150 A CA 1.658 53.567 52.037 -0.214 0.000 0.620 150 A CB -0.556 18.291 19.000 -0.255 0.000 0.819 150 A HN 0.565 nan 8.150 nan 0.000 0.442 151 I N 0.229 120.686 120.570 -0.189 0.000 2.394 151 I HA -0.149 4.022 4.170 0.001 0.000 0.251 151 I C 2.242 178.300 176.117 -0.099 0.000 1.136 151 I CA 1.153 62.367 61.300 -0.143 0.000 1.425 151 I CB -1.266 36.674 38.000 -0.099 0.000 1.079 151 I HN 0.334 nan 8.210 nan 0.000 0.425 152 E N 0.831 120.978 120.200 -0.088 0.000 2.085 152 E HA -0.207 4.144 4.350 0.001 0.000 0.194 152 E C 2.020 178.570 176.600 -0.084 0.000 0.994 152 E CA 0.991 57.350 56.400 -0.069 0.000 0.801 152 E CB -0.112 29.553 29.700 -0.058 0.000 0.743 152 E HN 0.474 nan 8.360 nan 0.000 0.453 153 E N 0.436 120.562 120.200 -0.123 0.000 2.072 153 E HA -0.094 4.256 4.350 0.001 0.000 0.191 153 E C 2.398 178.923 176.600 -0.125 0.000 0.985 153 E CA 0.468 56.783 56.400 -0.142 0.000 0.801 153 E CB -0.396 29.172 29.700 -0.221 0.000 0.750 153 E HN 0.091 nan 8.360 nan 0.000 0.452 154 V N 2.014 121.841 119.914 -0.146 0.000 2.282 154 V HA -0.296 3.824 4.120 0.001 0.000 0.249 154 V C 2.278 178.364 176.094 -0.013 0.000 1.057 154 V CA 2.039 64.295 62.300 -0.073 0.000 1.032 154 V CB -0.448 31.329 31.823 -0.077 0.000 0.645 154 V HN 0.253 nan 8.190 nan 0.000 0.447 155 K N -0.255 120.130 120.400 -0.025 0.000 2.148 155 K HA -0.145 4.175 4.320 0.001 0.000 0.204 155 K C 2.215 178.809 176.600 -0.010 0.000 1.050 155 K CA 1.135 57.419 56.287 -0.005 0.000 0.942 155 K CB -0.189 32.306 32.500 -0.008 0.000 0.724 155 K HN 0.469 nan 8.250 nan 0.000 0.446 156 K N 0.867 121.248 120.400 -0.030 0.000 2.025 156 K HA -0.075 4.245 4.320 0.001 0.000 0.207 156 K C 2.120 178.703 176.600 -0.027 0.000 1.049 156 K CA 1.179 57.444 56.287 -0.037 0.000 0.933 156 K CB -0.158 32.311 32.500 -0.052 0.000 0.714 156 K HN 0.070 nan 8.250 nan 0.000 0.438 157 I N 0.952 121.511 120.570 -0.018 0.000 2.163 157 I HA -0.388 3.783 4.170 0.001 0.000 0.243 157 I C 2.822 178.952 176.117 0.022 0.000 1.085 157 I CA 0.984 62.286 61.300 0.003 0.000 1.347 157 I CB -0.413 37.606 38.000 0.031 0.000 1.044 157 I HN 0.362 nan 8.210 nan 0.000 0.408 158 C N -0.028 119.292 119.300 0.033 0.000 2.413 158 C HA -0.209 4.252 4.460 0.001 0.000 0.276 158 C C 3.344 178.371 174.990 0.061 0.000 1.236 158 C CA 1.764 60.809 59.018 0.045 0.000 1.735 158 C CB -0.892 26.874 27.740 0.043 0.000 2.031 158 C HN 0.592 nan 8.230 nan 0.000 0.474 159 S N -0.179 115.552 115.700 0.053 0.000 2.359 159 S HA -0.133 4.338 4.470 0.001 0.000 0.224 159 S C 1.793 176.474 174.600 0.134 0.000 1.035 159 S CA 2.033 60.294 58.200 0.103 0.000 1.018 159 S CB -0.400 62.813 63.200 0.022 0.000 0.876 159 S HN 0.715 nan 8.310 nan 0.000 0.448 160 L N 0.459 121.687 121.223 0.008 0.000 2.156 160 L HA 0.011 4.351 4.340 0.001 0.000 0.208 160 L C 2.878 179.790 176.870 0.070 0.000 1.095 160 L CA 1.005 55.839 54.840 -0.010 0.000 0.770 160 L CB -0.447 41.585 42.059 -0.046 0.000 0.914 160 L HN 0.266 nan 8.230 nan 0.000 0.439 161 R N 0.053 120.591 120.500 0.063 0.000 2.096 161 R HA -0.118 4.223 4.340 0.001 0.000 0.235 161 R C 2.300 178.656 176.300 0.094 0.000 1.127 161 R CA 1.103 57.237 56.100 0.057 0.000 0.968 161 R CB -0.344 29.979 30.300 0.038 0.000 0.861 161 R HN 0.302 nan 8.270 nan 0.000 0.440 162 L N -0.377 120.929 121.223 0.139 0.000 2.046 162 L HA -0.200 4.140 4.340 0.001 0.000 0.208 162 L C 2.455 179.403 176.870 0.129 0.000 1.077 162 L CA 1.344 56.277 54.840 0.155 0.000 0.747 162 L CB -0.535 41.584 42.059 0.100 0.000 0.896 162 L HN 0.342 nan 8.230 nan 0.000 0.432 163 H N -1.178 117.911 119.070 0.031 0.000 2.353 163 H HA -0.124 4.432 4.556 0.001 0.000 0.300 163 H C 2.502 177.839 175.328 0.016 0.000 1.090 163 H CA 1.507 57.568 56.048 0.023 0.000 1.327 163 H CB 0.112 29.881 29.762 0.011 0.000 1.383 163 H HN 0.305 nan 8.280 nan 0.000 0.508 164 S N 0.368 116.145 115.700 0.128 0.000 2.419 164 S HA -0.094 4.377 4.470 0.001 0.000 0.233 164 S C 2.238 176.846 174.600 0.013 0.000 1.016 164 S CA 0.818 59.049 58.200 0.053 0.000 0.974 164 S CB -0.060 63.156 63.200 0.026 0.000 0.786 164 S HN 0.281 nan 8.310 nan 0.000 0.492 165 I N 0.143 120.717 120.570 0.007 0.000 2.429 165 I HA -0.039 4.132 4.170 0.001 0.000 0.247 165 I C 2.026 178.133 176.117 -0.017 0.000 1.099 165 I CA 0.659 61.925 61.300 -0.056 0.000 1.422 165 I CB -0.203 37.705 38.000 -0.153 0.000 1.112 165 I HN 0.108 nan 8.210 nan 0.000 0.430 166 V N 1.433 121.368 119.914 0.034 0.000 2.453 166 V HA -0.069 4.051 4.120 0.001 0.000 0.247 166 V C 1.224 177.323 176.094 0.008 0.000 1.048 166 V CA 1.041 63.361 62.300 0.033 0.000 1.049 166 V CB -0.354 31.471 31.823 0.004 0.000 0.672 166 V HN 0.161 nan 8.190 nan 0.000 0.457 167 L N 0.000 121.228 121.223 0.008 0.000 2.949 167 L HA 0.000 4.341 4.340 0.001 0.000 0.249 167 L CA 0.000 54.850 54.840 0.017 0.000 0.813 167 L CB 0.000 42.084 42.059 0.042 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502