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 2oda_1_A DATA FIRST_RESID 5 DATA SEQUENCE TFPALLFGLS GCLVDFGAQA ATSDTPDDEH AQLTPGAQNA LKALRDQGXP DATA SEQUENCE CAWIDELPEA LSTPLAAPVN DWXIAAPRPT AGWPQPDACW XALXALNVSQ DATA SEQUENCE LEGCVLISGD PRLLQSGLNA GLWTIGLASC GPLCGLSPSQ WQALNNAERE DATA SEQUENCE QRRAQATLKL YSLGVHSVID HLGELESCLA DIALRRSKGE KP 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.383 174.700 -0.528 0.000 1.109 5 T CA 0.000 61.876 62.100 -0.373 0.000 1.349 5 T CB 0.000 68.787 68.868 -0.134 0.000 0.612 6 F N 3.156 123.095 119.950 -0.019 0.000 2.347 6 F HA 0.410 4.937 4.527 0.000 0.000 0.366 6 F C -1.545 174.263 175.800 0.013 0.000 1.107 6 F CA -1.929 56.063 58.000 -0.012 0.000 1.058 6 F CB 1.440 40.422 39.000 -0.030 0.000 1.236 6 F HN 0.383 nan 8.300 nan 0.000 0.456 7 P HA 0.025 nan 4.420 nan 0.000 0.220 7 P C -0.197 177.178 177.300 0.124 0.000 1.148 7 P CA 0.826 63.993 63.100 0.112 0.000 0.803 7 P CB 0.461 32.212 31.700 0.085 0.000 0.782 8 A N -1.510 121.398 122.820 0.146 0.000 2.599 8 A HA 0.622 4.942 4.320 0.000 0.000 0.294 8 A C -1.924 175.712 177.584 0.086 0.000 1.055 8 A CA -0.578 51.529 52.037 0.117 0.000 0.683 8 A CB 0.498 19.558 19.000 0.101 0.000 1.278 8 A HN -0.055 nan 8.150 nan 0.000 0.412 9 L N 1.516 122.773 121.223 0.058 0.000 2.362 9 L HA 0.602 4.943 4.340 0.000 0.000 0.275 9 L C -0.928 175.909 176.870 -0.055 0.000 0.998 9 L CA -0.504 54.287 54.840 -0.081 0.000 0.820 9 L CB 1.697 43.672 42.059 -0.139 0.000 1.270 9 L HN 0.624 nan 8.230 nan 0.000 0.415 10 L N 2.885 124.003 121.223 -0.174 0.000 2.325 10 L HA 0.583 4.924 4.340 0.000 0.000 0.278 10 L C -1.103 175.628 176.870 -0.232 0.000 1.023 10 L CA -0.394 54.412 54.840 -0.056 0.000 0.811 10 L CB 1.706 43.749 42.059 -0.025 0.000 1.249 10 L HN 0.369 nan 8.230 nan 0.000 0.431 11 F N -0.016 119.982 119.950 0.080 0.000 2.540 11 F HA 0.538 5.065 4.527 0.000 0.000 0.317 11 F C 0.900 176.766 175.800 0.109 0.000 1.104 11 F CA -0.631 57.411 58.000 0.069 0.000 0.913 11 F CB 1.980 41.033 39.000 0.088 0.000 1.170 11 F HN 0.460 nan 8.300 nan 0.000 0.450 12 G N 1.991 110.917 108.800 0.211 0.000 2.554 12 G HA2 0.250 4.210 3.960 0.000 0.000 0.238 12 G HA3 0.250 4.210 3.960 0.000 0.000 0.238 12 G C 0.365 175.382 174.900 0.195 0.000 1.259 12 G CA -0.148 45.058 45.100 0.178 0.000 0.843 12 G HN 0.678 nan 8.290 nan 0.000 0.582 13 L N 1.627 122.938 121.223 0.148 0.000 2.208 13 L HA 0.248 4.589 4.340 0.000 0.000 0.196 13 L C 2.054 178.864 176.870 -0.101 0.000 1.130 13 L CA 1.430 56.215 54.840 -0.091 0.000 0.791 13 L CB -0.708 41.101 42.059 -0.417 0.000 0.969 13 L HN 0.624 nan 8.230 nan 0.000 0.468 14 S N -0.238 115.417 115.700 -0.074 0.000 2.576 14 S HA 0.436 4.906 4.470 0.000 0.000 0.276 14 S C 0.959 175.516 174.600 -0.070 0.000 1.339 14 S CA -0.224 57.928 58.200 -0.080 0.000 1.039 14 S CB 0.466 63.627 63.200 -0.066 0.000 0.902 14 S HN 1.171 nan 8.310 nan 0.000 0.516 15 G N 0.260 108.991 108.800 -0.115 0.000 2.225 15 G HA2 -0.287 3.674 3.960 0.000 0.000 0.267 15 G HA3 -0.287 3.674 3.960 0.000 0.000 0.267 15 G C 0.401 175.210 174.900 -0.152 0.000 1.024 15 G CA 0.399 45.398 45.100 -0.168 0.000 0.784 15 G HN 1.429 nan 8.290 nan 0.000 0.507 16 C N -2.336 116.905 119.300 -0.098 0.000 3.269 16 C HA 0.415 4.875 4.460 0.000 0.000 0.227 16 C C 2.395 177.369 174.990 -0.027 0.000 2.518 16 C CA 1.120 60.112 59.018 -0.044 0.000 1.174 16 C CB -0.699 27.051 27.740 0.017 0.000 1.363 16 C HN 0.289 nan 8.230 nan 0.000 0.689 17 L N 2.188 123.386 121.223 -0.043 0.000 2.131 17 L HA 0.178 4.519 4.340 0.000 0.000 0.206 17 L C 0.805 177.601 176.870 -0.123 0.000 1.087 17 L CA 1.736 56.503 54.840 -0.121 0.000 0.767 17 L CB -0.130 41.813 42.059 -0.193 0.000 0.917 17 L HN 0.661 nan 8.230 nan 0.000 0.441 18 V N -6.250 113.599 119.914 -0.109 0.000 3.112 18 V HA 0.481 4.602 4.120 0.000 0.000 0.310 18 V C -0.754 175.303 176.094 -0.061 0.000 1.364 18 V CA -0.926 61.323 62.300 -0.085 0.000 1.058 18 V CB 1.453 33.206 31.823 -0.117 0.000 1.079 18 V HN 0.082 nan 8.190 nan 0.000 0.463 19 D N -0.179 120.207 120.400 -0.023 0.000 2.746 19 D HA -0.252 4.388 4.640 0.000 0.000 0.241 19 D C -0.532 175.743 176.300 -0.041 0.000 1.140 19 D CA 0.865 54.842 54.000 -0.038 0.000 0.707 19 D CB -1.236 39.501 40.800 -0.105 0.000 1.034 19 D HN 0.992 nan 8.370 nan 0.000 0.423 20 F N 0.772 120.649 119.950 -0.122 0.000 2.623 20 F HA 0.281 4.809 4.527 0.000 0.000 0.386 20 F C 1.930 177.637 175.800 -0.154 0.000 1.068 20 F CA 2.082 59.991 58.000 -0.151 0.000 1.265 20 F CB 0.227 39.138 39.000 -0.149 0.000 1.026 20 F HN 0.424 nan 8.300 nan 0.000 0.568 21 G N 3.583 112.101 108.800 -0.470 0.000 2.184 21 G HA2 -0.092 3.869 3.960 0.000 0.000 0.264 21 G HA3 -0.092 3.869 3.960 0.000 0.000 0.264 21 G C 0.559 175.345 174.900 -0.190 0.000 0.975 21 G CA 0.364 45.307 45.100 -0.262 0.000 0.642 21 G HN 2.303 nan 8.290 nan 0.000 0.536 22 A N -1.614 121.084 122.820 -0.204 0.000 2.519 22 A HA -0.138 4.182 4.320 0.000 0.000 0.297 22 A C 1.495 178.967 177.584 -0.187 0.000 1.472 22 A CA 2.132 54.066 52.037 -0.171 0.000 0.739 22 A CB -1.118 17.806 19.000 -0.126 0.000 1.096 22 A HN 0.959 nan 8.150 nan 0.000 0.414 23 Q N -0.983 118.626 119.800 -0.318 0.000 2.408 23 Q HA 0.212 4.552 4.340 0.000 0.000 0.205 23 Q C 2.325 178.074 176.000 -0.419 0.000 0.919 23 Q CA 1.098 56.670 55.803 -0.384 0.000 0.932 23 Q CB -0.201 28.278 28.738 -0.432 0.000 1.058 23 Q HN 1.248 nan 8.270 nan 0.000 0.517 24 A N 0.987 123.560 122.820 -0.411 0.000 1.969 24 A HA -0.016 4.304 4.320 0.000 0.000 0.218 24 A C 2.225 179.802 177.584 -0.012 0.000 1.169 24 A CA 1.585 53.568 52.037 -0.091 0.000 0.635 24 A CB -0.317 18.671 19.000 -0.020 0.000 0.810 24 A HN 0.316 nan 8.150 nan 0.000 0.445 25 A N -1.297 121.497 122.820 -0.044 0.000 1.897 25 A HA -0.022 4.298 4.320 0.000 0.000 0.215 25 A C 2.156 179.736 177.584 -0.006 0.000 1.181 25 A CA 1.956 53.983 52.037 -0.017 0.000 0.620 25 A CB -1.299 17.688 19.000 -0.020 0.000 0.821 25 A HN 0.361 nan 8.150 nan 0.000 0.443 26 T N -0.165 114.379 114.554 -0.016 0.000 2.836 26 T HA -0.092 4.259 4.350 0.000 0.000 0.268 26 T C 0.927 175.644 174.700 0.029 0.000 1.080 26 T CA 1.571 63.673 62.100 0.003 0.000 1.128 26 T CB -0.262 68.603 68.868 -0.005 0.000 0.839 26 T HN 0.444 nan 8.240 nan 0.000 0.507 27 S N -0.973 114.754 115.700 0.046 0.000 2.599 27 S HA 0.348 4.818 4.470 0.000 0.000 0.287 27 S C -0.379 174.245 174.600 0.039 0.000 1.105 27 S CA -0.924 57.307 58.200 0.052 0.000 0.899 27 S CB 1.537 64.787 63.200 0.082 0.000 1.100 27 S HN 0.059 nan 8.310 nan 0.000 0.482 28 D N 1.235 121.652 120.400 0.028 0.000 2.367 28 D HA 0.127 4.768 4.640 0.000 0.000 0.207 28 D C 0.172 176.485 176.300 0.022 0.000 1.034 28 D CA 0.533 54.545 54.000 0.020 0.000 0.861 28 D CB 0.088 40.896 40.800 0.013 0.000 0.943 28 D HN 0.490 nan 8.370 nan 0.000 0.515 29 T N 2.432 117.001 114.554 0.025 0.000 2.889 29 T HA 0.377 4.727 4.350 0.000 0.000 0.291 29 T C -2.404 172.311 174.700 0.025 0.000 0.995 29 T CA -1.402 60.709 62.100 0.018 0.000 1.092 29 T CB 1.590 70.463 68.868 0.009 0.000 0.954 29 T HN -0.132 nan 8.240 nan 0.000 0.506 30 P HA 0.347 nan 4.420 nan 0.000 0.271 30 P C -0.851 176.418 177.300 -0.051 0.000 1.218 30 P CA -0.280 62.823 63.100 0.004 0.000 0.780 30 P CB 0.485 32.183 31.700 -0.003 0.000 0.901 31 D N 0.914 121.238 120.400 -0.127 0.000 2.788 31 D HA 0.070 4.711 4.640 0.000 0.000 0.247 31 D C 0.347 176.470 176.300 -0.295 0.000 1.236 31 D CA -0.358 53.458 54.000 -0.308 0.000 0.898 31 D CB 1.154 41.559 40.800 -0.658 0.000 1.401 31 D HN 0.159 nan 8.370 nan 0.000 0.549 32 D N 2.397 122.690 120.400 -0.179 0.000 2.149 32 D HA -0.163 4.477 4.640 0.000 0.000 0.198 32 D C 1.166 177.406 176.300 -0.099 0.000 0.990 32 D CA 1.039 54.975 54.000 -0.106 0.000 0.839 32 D CB 0.531 41.287 40.800 -0.075 0.000 0.948 32 D HN 0.611 nan 8.370 nan 0.000 0.460 33 E N -0.689 119.421 120.200 -0.149 0.000 2.160 33 E HA -0.184 4.167 4.350 0.000 0.000 0.195 33 E C 1.905 178.529 176.600 0.041 0.000 0.991 33 E CA 0.718 57.079 56.400 -0.066 0.000 0.810 33 E CB -0.322 29.341 29.700 -0.061 0.000 0.742 33 E HN 0.658 nan 8.360 nan 0.000 0.466 34 H N 0.058 119.120 119.070 -0.014 0.000 2.491 34 H HA 0.064 4.620 4.556 0.001 0.000 0.290 34 H C 1.924 177.230 175.328 -0.037 0.000 1.050 34 H CA 0.305 56.343 56.048 -0.018 0.000 1.309 34 H CB 0.131 29.881 29.762 -0.020 0.000 1.392 34 H HN 0.132 nan 8.280 nan 0.000 0.554 35 A N 1.051 123.909 122.820 0.063 0.000 2.239 35 A HA -0.057 4.264 4.320 0.000 0.000 0.209 35 A C 0.831 178.403 177.584 -0.020 0.000 1.171 35 A CA 0.095 52.132 52.037 -0.001 0.000 0.768 35 A CB -0.192 18.798 19.000 -0.016 0.000 0.790 35 A HN 0.413 nan 8.150 nan 0.000 0.478 36 Q N 0.019 119.818 119.800 -0.002 0.000 2.311 36 Q HA 0.350 4.691 4.340 0.000 0.000 0.272 36 Q C -0.599 175.378 176.000 -0.038 0.000 1.012 36 Q CA -0.151 55.639 55.803 -0.022 0.000 0.891 36 Q CB 0.761 29.492 28.738 -0.011 0.000 1.201 36 Q HN 0.500 nan 8.270 nan 0.000 0.391 37 L N 2.279 123.459 121.223 -0.071 0.000 2.461 37 L HA 0.066 4.407 4.340 0.000 0.000 0.272 37 L C 0.952 177.787 176.870 -0.058 0.000 1.197 37 L CA -0.190 54.593 54.840 -0.095 0.000 0.836 37 L CB 0.228 42.200 42.059 -0.145 0.000 1.105 37 L HN 0.725 nan 8.230 nan 0.000 0.477 38 T N 0.446 114.980 114.554 -0.034 0.000 2.828 38 T HA 0.288 4.639 4.350 0.000 0.000 0.290 38 T C -2.400 172.293 174.700 -0.013 0.000 1.019 38 T CA -1.739 60.383 62.100 0.037 0.000 1.031 38 T CB 0.596 69.516 68.868 0.087 0.000 1.001 38 T HN 0.295 nan 8.240 nan 0.000 0.531 39 P HA 0.199 nan 4.420 nan 0.000 0.260 39 P C 1.178 178.439 177.300 -0.066 0.000 1.172 39 P CA 1.441 64.482 63.100 -0.099 0.000 0.760 39 P CB -0.130 31.462 31.700 -0.180 0.000 0.773 40 G N 3.078 111.835 108.800 -0.072 0.000 2.205 40 G HA2 -0.367 3.593 3.960 0.000 0.000 0.261 40 G HA3 -0.367 3.593 3.960 0.000 0.000 0.261 40 G C 1.203 176.087 174.900 -0.026 0.000 0.980 40 G CA 0.506 45.601 45.100 -0.009 0.000 0.632 40 G HN 0.669 nan 8.290 nan 0.000 0.533 41 A N -0.124 122.657 122.820 -0.066 0.000 1.898 41 A HA 0.053 4.373 4.320 0.000 0.000 0.216 41 A C 2.148 179.603 177.584 -0.215 0.000 1.181 41 A CA 2.377 54.335 52.037 -0.132 0.000 0.620 41 A CB -0.445 18.464 19.000 -0.151 0.000 0.819 41 A HN 0.670 nan 8.150 nan 0.000 0.442 42 Q N -0.370 119.305 119.800 -0.208 0.000 2.020 42 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 42 Q C 1.728 177.596 176.000 -0.219 0.000 0.982 42 Q CA 1.912 57.551 55.803 -0.272 0.000 0.838 42 Q CB -0.165 28.452 28.738 -0.201 0.000 0.899 42 Q HN 0.638 nan 8.270 nan 0.000 0.423 43 N N 0.230 118.857 118.700 -0.123 0.000 2.244 43 N HA -0.086 4.654 4.740 0.000 0.000 0.183 43 N C 1.440 176.913 175.510 -0.061 0.000 1.016 43 N CA 1.168 54.176 53.050 -0.070 0.000 0.866 43 N CB -0.412 38.055 38.487 -0.033 0.000 0.980 43 N HN 0.343 nan 8.380 nan 0.000 0.430 44 A N 0.581 123.358 122.820 -0.071 0.000 1.902 44 A HA -0.084 4.236 4.320 0.000 0.000 0.217 44 A C 2.039 179.576 177.584 -0.078 0.000 1.181 44 A CA 1.045 53.054 52.037 -0.046 0.000 0.623 44 A CB -0.581 18.408 19.000 -0.018 0.000 0.818 44 A HN 0.131 nan 8.150 nan 0.000 0.443 45 L N -0.158 120.944 121.223 -0.202 0.000 2.093 45 L HA -0.113 4.227 4.340 0.000 0.000 0.208 45 L C 2.333 179.142 176.870 -0.102 0.000 1.085 45 L CA 1.882 56.556 54.840 -0.276 0.000 0.755 45 L CB -0.698 40.968 42.059 -0.654 0.000 0.904 45 L HN 0.348 nan 8.230 nan 0.000 0.435 46 K N -0.730 119.626 120.400 -0.075 0.000 2.044 46 K HA -0.218 4.102 4.320 0.000 0.000 0.210 46 K C 2.114 178.781 176.600 0.112 0.000 1.049 46 K CA 1.639 57.992 56.287 0.111 0.000 0.927 46 K CB -0.391 32.149 32.500 0.066 0.000 0.713 46 K HN 0.348 nan 8.250 nan 0.000 0.443 47 A N 1.265 124.119 122.820 0.057 0.000 1.898 47 A HA -0.113 4.208 4.320 0.000 0.000 0.216 47 A C 2.139 179.772 177.584 0.081 0.000 1.181 47 A CA 1.213 53.286 52.037 0.060 0.000 0.620 47 A CB -0.591 18.431 19.000 0.038 0.000 0.819 47 A HN 0.157 nan 8.150 nan 0.000 0.442 48 L N -1.331 119.944 121.223 0.087 0.000 2.093 48 L HA -0.137 4.203 4.340 0.000 0.000 0.208 48 L C 2.775 179.733 176.870 0.145 0.000 1.085 48 L CA 1.641 56.550 54.840 0.115 0.000 0.755 48 L CB -0.468 41.667 42.059 0.127 0.000 0.904 48 L HN 0.406 nan 8.230 nan 0.000 0.435 49 R N 0.267 120.888 120.500 0.203 0.000 2.081 49 R HA -0.167 4.173 4.340 0.000 0.000 0.235 49 R C 1.904 178.276 176.300 0.120 0.000 1.131 49 R CA 1.686 57.906 56.100 0.200 0.000 0.960 49 R CB -0.079 30.402 30.300 0.301 0.000 0.856 49 R HN 0.301 nan 8.270 nan 0.000 0.436 50 D N 0.289 120.757 120.400 0.114 0.000 2.178 50 D HA -0.168 4.472 4.640 0.000 0.000 0.201 50 D C 1.661 178.001 176.300 0.067 0.000 0.980 50 D CA 1.213 55.260 54.000 0.078 0.000 0.842 50 D CB -0.083 40.760 40.800 0.072 0.000 0.948 50 D HN 0.400 nan 8.370 nan 0.000 0.472 51 Q N -0.042 119.804 119.800 0.076 0.000 2.435 51 Q HA 0.205 4.545 4.340 0.000 0.000 0.207 51 Q C 1.032 177.075 176.000 0.072 0.000 0.956 51 Q CA 0.467 56.313 55.803 0.072 0.000 0.917 51 Q CB 0.300 29.086 28.738 0.080 0.000 0.997 51 Q HN 0.247 nan 8.270 nan 0.000 0.497 55 C N 0.096 119.495 119.300 0.166 0.000 3.086 55 C HA 1.027 5.487 4.460 0.000 0.000 0.311 55 C C -0.701 174.411 174.990 0.203 0.000 1.260 55 C CA -0.573 58.586 59.018 0.235 0.000 1.426 55 C CB 1.483 29.431 27.740 0.347 0.000 1.826 55 C HN 0.988 nan 8.230 nan 0.000 0.474 56 A N 1.575 124.534 122.820 0.232 0.000 2.572 56 A HA 0.942 5.262 4.320 0.000 0.000 0.295 56 A C -1.089 176.656 177.584 0.268 0.000 1.072 56 A CA -0.471 51.655 52.037 0.148 0.000 0.691 56 A CB 1.180 20.203 19.000 0.039 0.000 1.291 56 A HN 1.737 nan 8.150 nan 0.000 0.404 57 W N 1.139 122.538 121.300 0.165 0.000 2.516 57 W HA 0.805 5.465 4.660 0.000 0.000 0.343 57 W C -1.781 174.831 176.519 0.155 0.000 1.094 57 W CA -1.039 56.409 57.345 0.171 0.000 1.250 57 W CB 0.623 30.160 29.460 0.130 0.000 1.308 57 W HN 0.485 nan 8.180 nan 0.000 0.588 58 I N 2.704 123.640 120.570 0.610 0.000 2.569 58 I HA 0.295 4.465 4.170 0.000 0.000 0.290 58 I C -0.849 175.687 176.117 0.699 0.000 1.088 58 I CA -0.315 61.271 61.300 0.477 0.000 1.047 58 I CB 2.164 40.344 38.000 0.300 0.000 1.237 58 I HN 0.404 nan 8.210 nan 0.000 0.421 59 D N 3.401 124.230 120.400 0.716 0.000 2.639 59 D HA 0.267 4.907 4.640 0.000 0.000 0.271 59 D C -0.581 175.838 176.300 0.198 0.000 1.254 59 D CA -0.283 54.089 54.000 0.620 0.000 0.810 59 D CB 2.560 43.637 40.800 0.461 0.000 1.351 59 D HN 0.570 nan 8.370 nan 0.000 0.427 60 E N 0.275 120.380 120.200 -0.157 0.000 2.562 60 E HA 0.224 4.574 4.350 0.000 0.000 0.214 60 E C 0.139 176.639 176.600 -0.167 0.000 0.979 60 E CA -0.170 55.989 56.400 -0.401 0.000 1.002 60 E CB 0.943 30.088 29.700 -0.925 0.000 1.048 60 E HN 0.296 nan 8.360 nan 0.000 0.488 61 L N 2.578 123.778 121.223 -0.039 0.000 2.483 61 L HA 0.105 4.446 4.340 0.000 0.000 0.275 61 L C -1.978 174.897 176.870 0.009 0.000 1.220 61 L CA -1.586 53.248 54.840 -0.011 0.000 0.833 61 L CB -0.337 41.730 42.059 0.013 0.000 1.102 61 L HN -0.149 nan 8.230 nan 0.000 0.490 62 P HA -0.035 nan 4.420 nan 0.000 0.268 62 P C 0.422 177.748 177.300 0.045 0.000 1.205 62 P CA -0.218 62.892 63.100 0.016 0.000 0.771 62 P CB 0.504 32.208 31.700 0.007 0.000 0.858 63 E N 2.655 122.890 120.200 0.059 0.000 2.233 63 E HA -0.282 4.069 4.350 0.000 0.000 0.199 63 E C 1.526 178.166 176.600 0.067 0.000 1.004 63 E CA 1.958 58.410 56.400 0.087 0.000 0.819 63 E CB -0.252 29.495 29.700 0.078 0.000 0.738 63 E HN 0.496 nan 8.360 nan 0.000 0.478 64 A N 0.356 123.202 122.820 0.043 0.000 1.930 64 A HA -0.123 4.197 4.320 0.000 0.000 0.217 64 A C 2.156 179.757 177.584 0.029 0.000 1.175 64 A CA 1.046 53.102 52.037 0.033 0.000 0.627 64 A CB -0.308 18.706 19.000 0.023 0.000 0.815 64 A HN 0.270 nan 8.150 nan 0.000 0.443 65 L N 0.045 121.285 121.223 0.028 0.000 2.209 65 L HA -0.025 4.315 4.340 0.000 0.000 0.207 65 L C 2.840 179.714 176.870 0.007 0.000 1.094 65 L CA 2.103 56.957 54.840 0.022 0.000 0.790 65 L CB -0.458 41.614 42.059 0.022 0.000 0.932 65 L HN 0.550 nan 8.230 nan 0.000 0.447 66 S N -2.745 112.964 115.700 0.015 0.000 2.446 66 S HA -0.100 4.370 4.470 0.000 0.000 0.225 66 S C 1.920 176.497 174.600 -0.038 0.000 1.016 66 S CA 1.060 59.238 58.200 -0.036 0.000 0.943 66 S CB -0.540 62.686 63.200 0.044 0.000 0.786 66 S HN 0.342 nan 8.310 nan 0.000 0.508 67 T N 3.842 118.425 114.554 0.049 0.000 2.652 67 T HA -0.009 4.342 4.350 0.000 0.000 0.267 67 T C -0.561 174.151 174.700 0.021 0.000 1.039 67 T CA 1.754 63.896 62.100 0.069 0.000 1.153 67 T CB -1.366 67.551 68.868 0.081 0.000 0.863 67 T HN 0.499 nan 8.240 nan 0.000 0.428 68 P HA 0.028 nan 4.420 nan 0.000 0.218 68 P C 1.614 178.893 177.300 -0.034 0.000 1.149 68 P CA 0.899 63.996 63.100 -0.005 0.000 0.817 68 P CB -0.262 31.437 31.700 -0.002 0.000 0.785 69 L N -0.715 120.466 121.223 -0.070 0.000 2.141 69 L HA -0.085 4.256 4.340 0.000 0.000 0.209 69 L C 2.462 179.210 176.870 -0.204 0.000 1.094 69 L CA 1.488 56.252 54.840 -0.126 0.000 0.763 69 L CB -0.907 41.053 42.059 -0.165 0.000 0.908 69 L HN -0.035 nan 8.230 nan 0.000 0.437 70 A N -0.499 122.180 122.820 -0.235 0.000 2.208 70 A HA 0.161 4.481 4.320 0.000 0.000 0.209 70 A C 2.447 180.007 177.584 -0.040 0.000 1.161 70 A CA 0.910 52.788 52.037 -0.265 0.000 0.782 70 A CB -0.274 18.583 19.000 -0.239 0.000 0.816 70 A HN 0.345 nan 8.150 nan 0.000 0.477 71 A N 1.397 124.213 122.820 -0.007 0.000 1.892 71 A HA -0.093 4.227 4.320 0.000 0.000 0.218 71 A C 0.229 177.862 177.584 0.083 0.000 1.188 71 A CA 1.940 54.006 52.037 0.050 0.000 0.631 71 A CB -1.742 17.278 19.000 0.034 0.000 0.822 71 A HN 0.441 nan 8.150 nan 0.000 0.447 72 P HA -0.118 nan 4.420 nan 0.000 0.220 72 P C 1.273 178.629 177.300 0.092 0.000 1.144 72 P CA 1.843 64.965 63.100 0.036 0.000 0.800 72 P CB -0.115 31.542 31.700 -0.071 0.000 0.772 73 V N -5.558 114.421 119.914 0.110 0.000 3.605 73 V HA 0.256 4.376 4.120 0.000 0.000 0.284 73 V C 1.555 177.900 176.094 0.418 0.000 1.386 73 V CA 0.450 62.890 62.300 0.233 0.000 1.053 73 V CB -1.159 30.677 31.823 0.022 0.000 0.857 73 V HN -0.133 nan 8.190 nan 0.000 0.436 74 N N 1.645 120.529 118.700 0.306 0.000 2.430 74 N HA -0.152 4.589 4.740 0.000 0.000 0.186 74 N C 0.991 176.603 175.510 0.170 0.000 1.032 74 N CA 1.739 54.941 53.050 0.252 0.000 0.893 74 N CB -0.159 38.441 38.487 0.188 0.000 0.957 74 N HN 0.561 nan 8.380 nan 0.000 0.442 75 D N -1.299 119.193 120.400 0.154 0.000 2.340 75 D HA 0.033 4.673 4.640 0.000 0.000 0.220 75 D C -0.073 175.990 176.300 -0.395 0.000 1.039 75 D CA 0.260 54.120 54.000 -0.233 0.000 0.866 75 D CB 0.253 40.681 40.800 -0.618 0.000 0.913 75 D HN 0.260 nan 8.370 nan 0.000 0.523 79 A N 2.956 125.458 122.820 -0.530 0.000 2.362 79 A HA 0.838 5.158 4.320 0.000 0.000 0.276 79 A C 0.586 177.801 177.584 -0.615 0.000 1.153 79 A CA 0.152 51.461 52.037 -1.212 0.000 0.813 79 A CB 0.238 18.590 19.000 -1.079 0.000 1.081 79 A HN 1.509 nan 8.150 nan 0.000 0.507 80 A N 4.606 127.112 122.820 -0.523 0.000 2.483 80 A HA 0.530 4.851 4.320 0.000 0.000 0.238 80 A C -1.922 175.544 177.584 -0.197 0.000 1.070 80 A CA -0.961 50.939 52.037 -0.228 0.000 0.770 80 A CB -0.508 18.430 19.000 -0.103 0.000 1.008 80 A HN 0.708 nan 8.150 nan 0.000 0.497 81 P HA 0.119 nan 4.420 nan 0.000 0.271 81 P C -0.547 176.733 177.300 -0.033 0.000 1.220 81 P CA -0.140 62.921 63.100 -0.064 0.000 0.768 81 P CB 0.404 32.087 31.700 -0.028 0.000 0.848 82 R N 4.276 124.755 120.500 -0.034 0.000 2.489 82 R HA 0.211 4.551 4.340 0.000 0.000 0.287 82 R C -1.524 174.777 176.300 0.002 0.000 1.053 82 R CA -0.991 55.101 56.100 -0.013 0.000 1.036 82 R CB -0.480 29.804 30.300 -0.027 0.000 0.966 82 R HN 0.509 nan 8.270 nan 0.000 0.432 83 P HA 0.097 nan 4.420 nan 0.000 0.276 83 P C 0.611 177.913 177.300 0.003 0.000 1.252 83 P CA -0.299 62.817 63.100 0.027 0.000 0.802 83 P CB 0.626 32.357 31.700 0.051 0.000 1.035 84 T N -2.386 112.175 114.554 0.012 0.000 2.942 84 T HA 0.096 4.446 4.350 0.000 0.000 0.265 84 T C 1.024 175.720 174.700 -0.005 0.000 1.062 84 T CA 0.484 62.584 62.100 -0.000 0.000 1.139 84 T CB -0.544 68.328 68.868 0.007 0.000 0.883 84 T HN 0.547 nan 8.240 nan 0.000 0.468 85 A N 1.679 124.505 122.820 0.011 0.000 2.316 85 A HA 0.705 5.025 4.320 0.000 0.000 0.311 85 A C 0.888 178.476 177.584 0.007 0.000 1.339 85 A CA -0.461 51.582 52.037 0.009 0.000 0.960 85 A CB -0.065 18.951 19.000 0.027 0.000 1.152 85 A HN 0.568 nan 8.150 nan 0.000 0.547 86 G N 1.337 110.119 108.800 -0.030 0.000 2.588 86 G HA2 0.407 4.368 3.960 0.000 0.000 0.278 86 G HA3 0.407 4.368 3.960 0.000 0.000 0.278 86 G C -0.138 174.805 174.900 0.072 0.000 1.307 86 G CA -0.771 44.285 45.100 -0.075 0.000 1.016 86 G HN 0.676 nan 8.290 nan 0.000 0.503 87 W N -0.313 120.964 121.300 -0.038 0.000 2.170 87 W HA 0.288 4.949 4.660 0.001 0.000 0.342 87 W C -1.419 175.073 176.519 -0.046 0.000 1.294 87 W CA -1.828 55.486 57.345 -0.051 0.000 1.246 87 W CB -0.406 29.029 29.460 -0.041 0.000 1.156 87 W HN 0.297 nan 8.180 nan 0.000 0.572 88 P HA -0.043 nan 4.420 nan 0.000 0.257 88 P C 0.245 177.552 177.300 0.012 0.000 1.325 88 P CA 0.235 63.391 63.100 0.094 0.000 0.850 88 P CB 0.396 32.114 31.700 0.029 0.000 1.324 89 Q N 1.598 121.416 119.800 0.030 0.000 2.386 89 Q HA 0.015 4.356 4.340 0.000 0.000 0.282 89 Q C -1.264 174.643 176.000 -0.154 0.000 1.050 89 Q CA -0.784 54.991 55.803 -0.048 0.000 0.918 89 Q CB 0.258 28.991 28.738 -0.010 0.000 1.266 89 Q HN 0.198 nan 8.270 nan 0.000 0.423 90 P HA -0.104 nan 4.420 nan 0.000 0.233 90 P C -0.029 176.853 177.300 -0.698 0.000 1.167 90 P CA 0.728 63.384 63.100 -0.741 0.000 0.770 90 P CB 0.441 31.293 31.700 -1.414 0.000 0.837 91 D N 1.276 121.487 120.400 -0.315 0.000 2.133 91 D HA -0.198 4.442 4.640 0.000 0.000 0.192 91 D C 2.261 178.577 176.300 0.027 0.000 1.001 91 D CA 2.072 56.055 54.000 -0.028 0.000 0.844 91 D CB -0.993 39.846 40.800 0.064 0.000 0.944 91 D HN 0.105 nan 8.370 nan 0.000 0.447 92 A N 0.081 122.928 122.820 0.046 0.000 1.917 92 A HA -0.257 4.063 4.320 0.000 0.000 0.219 92 A C 2.433 180.053 177.584 0.061 0.000 1.182 92 A CA 1.720 53.831 52.037 0.122 0.000 0.633 92 A CB -1.065 18.131 19.000 0.328 0.000 0.819 92 A HN 0.424 nan 8.150 nan 0.000 0.448 93 C N -2.243 117.026 119.300 -0.052 0.000 2.476 93 C HA -0.011 4.449 4.460 0.000 0.000 0.278 93 C C 1.517 176.561 174.990 0.091 0.000 1.274 93 C CA -0.937 58.051 59.018 -0.049 0.000 1.713 93 C CB -1.227 26.412 27.740 -0.169 0.000 2.039 93 C HN 0.689 nan 8.230 nan 0.000 0.484 100 L N 1.012 122.256 121.223 0.036 0.000 2.592 100 L HA 0.159 4.499 4.340 0.000 0.000 0.227 100 L C 0.199 177.092 176.870 0.040 0.000 1.127 100 L CA 0.315 55.180 54.840 0.042 0.000 0.884 100 L CB -0.154 41.940 42.059 0.058 0.000 1.065 100 L HN 0.505 nan 8.230 nan 0.000 0.457 101 N N -0.002 118.718 118.700 0.033 0.000 2.735 101 N HA -0.146 4.594 4.740 0.000 0.000 0.248 101 N C 0.207 175.735 175.510 0.030 0.000 1.083 101 N CA 0.889 53.955 53.050 0.027 0.000 0.703 101 N CB -1.943 36.556 38.487 0.021 0.000 1.005 101 N HN 0.308 nan 8.380 nan 0.000 0.550 102 V N -1.023 118.915 119.914 0.040 0.000 2.872 102 V HA 0.201 4.322 4.120 0.000 0.000 0.307 102 V C 1.702 177.814 176.094 0.029 0.000 1.072 102 V CA 0.612 62.938 62.300 0.043 0.000 1.148 102 V CB 1.506 33.365 31.823 0.061 0.000 0.954 102 V HN 0.371 nan 8.190 nan 0.000 0.490 103 S N 2.341 118.056 115.700 0.025 0.000 2.461 103 S HA 0.061 4.532 4.470 0.000 0.000 0.228 103 S C 0.641 175.246 174.600 0.009 0.000 1.005 103 S CA 0.559 58.767 58.200 0.013 0.000 0.942 103 S CB -0.400 62.806 63.200 0.011 0.000 0.776 103 S HN 1.319 nan 8.310 nan 0.000 0.514 104 Q N -0.917 118.895 119.800 0.020 0.000 2.578 104 Q HA 0.394 4.734 4.340 0.000 0.000 0.284 104 Q C -0.087 175.939 176.000 0.042 0.000 0.960 104 Q CA -0.830 54.984 55.803 0.018 0.000 0.809 104 Q CB 0.926 29.672 28.738 0.013 0.000 1.462 104 Q HN 0.107 nan 8.270 nan 0.000 0.392 105 L N 1.146 122.395 121.223 0.044 0.000 2.093 105 L HA 0.061 4.401 4.340 0.000 0.000 0.208 105 L C 0.877 177.807 176.870 0.099 0.000 1.085 105 L CA 1.736 56.624 54.840 0.080 0.000 0.755 105 L CB -0.216 41.889 42.059 0.076 0.000 0.904 105 L HN 0.894 nan 8.230 nan 0.000 0.435 106 E N -0.587 119.659 120.200 0.077 0.000 2.493 106 E HA 0.245 4.595 4.350 0.000 0.000 0.255 106 E C 1.067 177.740 176.600 0.123 0.000 0.999 106 E CA 0.753 57.213 56.400 0.100 0.000 0.934 106 E CB -0.128 29.608 29.700 0.060 0.000 0.940 106 E HN 0.513 nan 8.360 nan 0.000 0.473 107 G N 3.374 112.313 108.800 0.230 0.000 2.217 107 G HA2 -0.300 3.661 3.960 0.000 0.000 0.246 107 G HA3 -0.300 3.661 3.960 0.000 0.000 0.246 107 G C 0.305 175.392 174.900 0.312 0.000 0.990 107 G CA -0.013 45.193 45.100 0.178 0.000 0.627 107 G HN 0.680 nan 8.290 nan 0.000 0.522 108 C N 0.994 120.458 119.300 0.274 0.000 2.644 108 C HA 0.594 5.055 4.460 0.000 0.000 0.417 108 C C 0.919 176.061 174.990 0.252 0.000 1.304 108 C CA -0.147 59.010 59.018 0.231 0.000 2.035 108 C CB 0.755 28.592 27.740 0.161 0.000 2.673 108 C HN 0.490 nan 8.230 nan 0.000 0.602 109 V N 4.181 124.177 119.914 0.135 0.000 2.709 109 V HA 0.533 4.653 4.120 0.000 0.000 0.308 109 V C -0.488 175.565 176.094 -0.068 0.000 1.062 109 V CA -0.578 61.763 62.300 0.068 0.000 0.901 109 V CB 1.672 33.464 31.823 -0.051 0.000 1.003 109 V HN 0.678 nan 8.190 nan 0.000 0.425 110 L N 5.351 126.533 121.223 -0.069 0.000 2.322 110 L HA 0.780 5.120 4.340 0.000 0.000 0.281 110 L C -0.961 175.787 176.870 -0.203 0.000 1.014 110 L CA 0.119 54.865 54.840 -0.156 0.000 0.815 110 L CB 1.343 43.328 42.059 -0.122 0.000 1.247 110 L HN 0.559 nan 8.230 nan 0.000 0.421 111 I N 4.531 124.910 120.570 -0.318 0.000 2.406 111 I HA 0.735 4.906 4.170 0.000 0.000 0.290 111 I C -0.065 175.959 176.117 -0.154 0.000 0.999 111 I CA 0.093 61.232 61.300 -0.269 0.000 1.124 111 I CB 1.762 39.512 38.000 -0.417 0.000 1.289 111 I HN 0.662 nan 8.210 nan 0.000 0.441 112 S N 2.800 118.423 115.700 -0.128 0.000 2.567 112 S HA 0.670 5.141 4.470 0.000 0.000 0.270 112 S C 0.157 174.677 174.600 -0.132 0.000 1.152 112 S CA -0.141 57.988 58.200 -0.119 0.000 0.835 112 S CB 1.440 64.530 63.200 -0.183 0.000 1.115 112 S HN 0.781 nan 8.310 nan 0.000 0.459 113 G N 0.836 109.557 108.800 -0.133 0.000 3.324 113 G HA2 0.213 4.173 3.960 0.000 0.000 0.251 113 G HA3 0.213 4.173 3.960 0.000 0.000 0.251 113 G C -0.413 174.405 174.900 -0.137 0.000 1.072 113 G CA -0.079 44.931 45.100 -0.150 0.000 0.787 113 G HN 0.576 nan 8.290 nan 0.000 0.537 114 D N 0.672 120.991 120.400 -0.135 0.000 2.373 114 D HA 0.310 4.951 4.640 0.000 0.000 0.227 114 D C -1.543 174.676 176.300 -0.136 0.000 1.091 114 D CA -2.168 51.768 54.000 -0.106 0.000 0.840 114 D CB 2.385 43.147 40.800 -0.062 0.000 1.060 114 D HN -0.105 nan 8.370 nan 0.000 0.502 115 P HA -0.106 nan 4.420 nan 0.000 0.217 115 P C 1.175 178.418 177.300 -0.095 0.000 1.148 115 P CA 1.120 64.164 63.100 -0.093 0.000 0.828 115 P CB 0.358 32.025 31.700 -0.055 0.000 0.783 116 R N -1.350 119.126 120.500 -0.041 0.000 2.073 116 R HA -0.056 4.284 4.340 0.000 0.000 0.229 116 R C 2.140 178.316 176.300 -0.207 0.000 1.120 116 R CA 0.845 56.962 56.100 0.027 0.000 0.967 116 R CB -1.119 29.344 30.300 0.272 0.000 0.862 116 R HN 0.166 nan 8.270 nan 0.000 0.436 117 L N 1.151 122.011 121.223 -0.604 0.000 2.027 117 L HA -0.083 4.257 4.340 0.000 0.000 0.206 117 L C 1.897 178.401 176.870 -0.611 0.000 1.074 117 L CA 1.565 55.688 54.840 -1.194 0.000 0.745 117 L CB -0.489 40.730 42.059 -1.400 0.000 0.898 117 L HN 0.109 nan 8.230 nan 0.000 0.433 118 L N -0.698 120.297 121.223 -0.379 0.000 2.081 118 L HA -0.262 4.078 4.340 0.000 0.000 0.212 118 L C 2.652 179.393 176.870 -0.215 0.000 1.080 118 L CA 1.559 56.248 54.840 -0.252 0.000 0.754 118 L CB -0.585 41.361 42.059 -0.189 0.000 0.893 118 L HN 0.387 nan 8.230 nan 0.000 0.433 119 Q N -0.524 119.157 119.800 -0.198 0.000 2.119 119 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 119 Q C 2.394 178.291 176.000 -0.172 0.000 0.972 119 Q CA 1.969 57.684 55.803 -0.147 0.000 0.847 119 Q CB -0.247 28.434 28.738 -0.096 0.000 0.903 119 Q HN 0.355 nan 8.270 nan 0.000 0.433 120 S N -0.982 114.577 115.700 -0.235 0.000 2.353 120 S HA -0.132 4.338 4.470 0.000 0.000 0.222 120 S C 1.928 176.364 174.600 -0.274 0.000 1.035 120 S CA 1.557 59.603 58.200 -0.257 0.000 1.025 120 S CB -0.938 62.058 63.200 -0.341 0.000 0.902 120 S HN 0.642 nan 8.310 nan 0.000 0.440 121 G N 1.593 110.238 108.800 -0.259 0.000 2.446 121 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 121 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 121 G C 1.469 176.293 174.900 -0.127 0.000 1.168 121 G CA 1.060 46.050 45.100 -0.183 0.000 0.771 121 G HN 0.519 nan 8.290 nan 0.000 0.551 122 L N 0.386 121.538 121.223 -0.118 0.000 1.994 122 L HA -0.112 4.228 4.340 0.000 0.000 0.208 122 L C 2.812 179.628 176.870 -0.090 0.000 1.071 122 L CA 1.174 55.966 54.840 -0.080 0.000 0.745 122 L CB -0.514 41.485 42.059 -0.100 0.000 0.892 122 L HN 0.131 nan 8.230 nan 0.000 0.431 123 N N 0.409 119.032 118.700 -0.130 0.000 2.104 123 N HA -0.179 4.561 4.740 0.000 0.000 0.190 123 N C 1.736 177.140 175.510 -0.177 0.000 1.024 123 N CA 1.615 54.581 53.050 -0.140 0.000 0.853 123 N CB -0.394 37.990 38.487 -0.171 0.000 1.008 123 N HN 0.334 nan 8.380 nan 0.000 0.424 124 A N -0.311 122.331 122.820 -0.297 0.000 2.168 124 A HA 0.287 4.608 4.320 0.000 0.000 0.215 124 A C 1.580 179.225 177.584 0.102 0.000 1.152 124 A CA 1.275 53.093 52.037 -0.364 0.000 0.716 124 A CB -0.472 18.149 19.000 -0.632 0.000 0.794 124 A HN 0.399 nan 8.150 nan 0.000 0.465 125 G N -2.303 106.516 108.800 0.032 0.000 2.141 125 G HA2 -0.162 3.798 3.960 0.000 0.000 0.231 125 G HA3 -0.162 3.798 3.960 0.000 0.000 0.231 125 G C -0.074 174.815 174.900 -0.018 0.000 0.984 125 G CA 0.192 45.316 45.100 0.040 0.000 0.660 125 G HN 0.358 nan 8.290 nan 0.000 0.525 126 L N -0.519 120.699 121.223 -0.008 0.000 2.456 126 L HA 0.659 4.999 4.340 0.000 0.000 0.257 126 L C 0.990 177.807 176.870 -0.088 0.000 1.162 126 L CA -0.694 54.145 54.840 -0.001 0.000 0.808 126 L CB 0.189 42.277 42.059 0.048 0.000 1.136 126 L HN 0.215 nan 8.230 nan 0.000 0.466 127 W N 0.294 121.537 121.300 -0.094 0.000 2.158 127 W HA 0.394 5.054 4.660 0.000 0.000 0.339 127 W C 0.240 176.760 176.519 0.002 0.000 1.294 127 W CA -0.070 57.145 57.345 -0.217 0.000 1.231 127 W CB 0.486 29.847 29.460 -0.166 0.000 1.143 127 W HN 0.486 nan 8.180 nan 0.000 0.571 128 T N 0.884 115.719 114.554 0.470 0.000 2.886 128 T HA 0.715 5.065 4.350 0.000 0.000 0.292 128 T C -0.940 173.860 174.700 0.167 0.000 1.012 128 T CA -0.867 61.373 62.100 0.232 0.000 0.982 128 T CB 1.120 70.065 68.868 0.128 0.000 1.018 128 T HN 0.288 nan 8.240 nan 0.000 0.451 129 I N 2.445 123.022 120.570 0.011 0.000 2.382 129 I HA 0.546 4.716 4.170 0.000 0.000 0.286 129 I C 0.840 176.893 176.117 -0.106 0.000 1.002 129 I CA -0.885 60.387 61.300 -0.046 0.000 1.135 129 I CB 1.681 39.628 38.000 -0.087 0.000 1.288 129 I HN 0.958 nan 8.210 nan 0.000 0.448 130 G N 6.838 115.551 108.800 -0.145 0.000 2.400 130 G HA2 0.670 4.630 3.960 0.000 0.000 0.301 130 G HA3 0.670 4.630 3.960 0.000 0.000 0.301 130 G C -0.716 174.085 174.900 -0.164 0.000 1.154 130 G CA -0.520 44.473 45.100 -0.178 0.000 0.852 130 G HN 0.452 nan 8.290 nan 0.000 0.511 131 L N 1.757 122.889 121.223 -0.151 0.000 2.287 131 L HA 0.407 4.747 4.340 0.000 0.000 0.287 131 L C 1.297 178.071 176.870 -0.160 0.000 1.022 131 L CA -0.918 53.838 54.840 -0.140 0.000 0.814 131 L CB 1.995 43.977 42.059 -0.128 0.000 1.217 131 L HN 0.669 nan 8.230 nan 0.000 0.420 132 A N 1.703 124.445 122.820 -0.129 0.000 2.072 132 A HA 0.002 4.322 4.320 0.000 0.000 0.216 132 A C 1.920 179.422 177.584 -0.137 0.000 1.156 132 A CA 1.101 53.081 52.037 -0.096 0.000 0.701 132 A CB 0.026 19.013 19.000 -0.022 0.000 0.816 132 A HN 0.722 nan 8.150 nan 0.000 0.458 133 S N -1.313 114.236 115.700 -0.252 0.000 2.499 133 S HA -0.046 4.424 4.470 0.000 0.000 0.225 133 S C 1.629 175.573 174.600 -1.093 0.000 1.050 133 S CA 0.749 58.592 58.200 -0.594 0.000 0.928 133 S CB -0.114 62.865 63.200 -0.367 0.000 0.803 133 S HN 0.932 nan 8.310 nan 0.000 0.506 134 C N 1.385 120.125 119.300 -0.934 0.000 3.038 134 C HA 0.653 5.113 4.460 0.000 0.000 0.279 134 C C 1.342 175.871 174.990 -0.769 0.000 1.276 134 C CA -0.868 57.331 59.018 -1.364 0.000 1.697 134 C CB -1.227 25.969 27.740 -0.907 0.000 2.032 134 C HN 0.360 nan 8.230 nan 0.000 0.636 135 G N 1.455 109.959 108.800 -0.493 0.000 2.537 135 G HA2 0.530 4.491 3.960 0.000 0.000 0.297 135 G HA3 0.530 4.491 3.960 0.000 0.000 0.297 135 G C -1.228 173.526 174.900 -0.244 0.000 1.310 135 G CA -0.706 44.212 45.100 -0.302 0.000 1.027 135 G HN 0.132 nan 8.290 nan 0.000 0.505 136 P HA -0.041 nan 4.420 nan 0.000 0.226 136 P C 1.818 179.072 177.300 -0.077 0.000 1.153 136 P CA 0.642 63.682 63.100 -0.100 0.000 0.777 136 P CB 0.230 31.895 31.700 -0.058 0.000 0.794 137 L N -1.192 119.980 121.223 -0.085 0.000 2.275 137 L HA -0.118 4.222 4.340 0.000 0.000 0.215 137 L C 2.543 179.395 176.870 -0.029 0.000 1.119 137 L CA 1.166 55.975 54.840 -0.052 0.000 0.790 137 L CB -0.667 41.358 42.059 -0.056 0.000 0.919 137 L HN 0.096 nan 8.230 nan 0.000 0.443 138 C N -1.033 118.227 119.300 -0.067 0.000 2.543 138 C HA 0.289 4.749 4.460 0.000 0.000 0.289 138 C C 1.854 176.854 174.990 0.017 0.000 1.368 138 C CA 0.313 59.332 59.018 0.002 0.000 1.778 138 C CB -0.512 27.180 27.740 -0.080 0.000 2.155 138 C HN 0.714 nan 8.230 nan 0.000 0.529 139 G N 0.966 109.726 108.800 -0.067 0.000 2.198 139 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 139 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 139 G C -0.168 174.755 174.900 0.039 0.000 1.025 139 G CA 0.177 45.258 45.100 -0.032 0.000 0.769 139 G HN 0.534 nan 8.290 nan 0.000 0.507 140 L N 1.069 122.351 121.223 0.099 0.000 2.329 140 L HA 0.582 4.923 4.340 0.000 0.000 0.279 140 L C 1.275 178.322 176.870 0.296 0.000 1.014 140 L CA -0.448 54.530 54.840 0.230 0.000 0.814 140 L CB 1.798 44.108 42.059 0.418 0.000 1.257 140 L HN 0.391 nan 8.230 nan 0.000 0.424 141 S N 2.186 118.031 115.700 0.242 0.000 2.589 141 S HA 0.190 4.660 4.470 0.000 0.000 0.265 141 S C -1.893 172.850 174.600 0.238 0.000 1.342 141 S CA -0.855 57.491 58.200 0.244 0.000 1.005 141 S CB 0.818 64.110 63.200 0.155 0.000 0.909 141 S HN 0.431 nan 8.310 nan 0.000 0.555 142 P HA -0.153 nan 4.420 nan 0.000 0.216 142 P C 1.922 179.198 177.300 -0.040 0.000 1.153 142 P CA 2.015 64.973 63.100 -0.237 0.000 0.858 142 P CB -0.247 31.304 31.700 -0.249 0.000 0.789 143 S N -1.016 114.693 115.700 0.016 0.000 2.368 143 S HA -0.212 4.259 4.470 0.000 0.000 0.224 143 S C 2.048 176.688 174.600 0.066 0.000 1.029 143 S CA 0.985 59.202 58.200 0.028 0.000 0.988 143 S CB -1.330 61.884 63.200 0.024 0.000 0.838 143 S HN 0.179 nan 8.310 nan 0.000 0.462 144 Q N -0.064 119.804 119.800 0.112 0.000 2.084 144 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 144 Q C 1.946 178.058 176.000 0.187 0.000 0.978 144 Q CA 1.575 57.459 55.803 0.136 0.000 0.844 144 Q CB -0.310 28.524 28.738 0.160 0.000 0.898 144 Q HN 0.791 nan 8.270 nan 0.000 0.426 145 W N 1.263 122.592 121.300 0.048 0.000 2.358 145 W HA -0.195 4.465 4.660 0.000 0.000 0.303 145 W C 1.799 178.318 176.519 -0.000 0.000 1.208 145 W CA 1.218 58.602 57.345 0.065 0.000 1.274 145 W CB 0.034 29.569 29.460 0.125 0.000 1.138 145 W HN 0.232 nan 8.180 nan 0.000 0.515 146 Q N 0.478 120.338 119.800 0.101 0.000 2.224 146 Q HA -0.136 4.205 4.340 0.000 0.000 0.203 146 Q C 2.152 178.118 176.000 -0.056 0.000 0.970 146 Q CA 1.619 57.415 55.803 -0.013 0.000 0.865 146 Q CB -0.295 28.443 28.738 -0.000 0.000 0.922 146 Q HN 0.308 nan 8.270 nan 0.000 0.445 147 A N -0.059 122.742 122.820 -0.032 0.000 2.169 147 A HA 0.106 4.426 4.320 0.000 0.000 0.212 147 A C 1.132 178.674 177.584 -0.070 0.000 1.153 147 A CA -0.035 51.979 52.037 -0.038 0.000 0.756 147 A CB -0.092 18.903 19.000 -0.008 0.000 0.813 147 A HN 0.242 nan 8.150 nan 0.000 0.471 148 L N 0.830 121.979 121.223 -0.125 0.000 2.472 148 L HA 0.131 4.472 4.340 0.000 0.000 0.260 148 L C 0.713 177.487 176.870 -0.159 0.000 1.209 148 L CA -0.566 54.176 54.840 -0.163 0.000 0.817 148 L CB 0.165 42.053 42.059 -0.286 0.000 1.106 148 L HN 0.563 nan 8.230 nan 0.000 0.479 149 N N -0.215 118.404 118.700 -0.135 0.000 2.413 149 N HA 0.086 4.827 4.740 0.000 0.000 0.266 149 N C 0.281 175.706 175.510 -0.142 0.000 1.238 149 N CA -0.539 52.443 53.050 -0.114 0.000 0.972 149 N CB 0.209 38.651 38.487 -0.076 0.000 1.210 149 N HN 0.363 nan 8.380 nan 0.000 0.547 150 N N -0.291 118.347 118.700 -0.105 0.000 2.069 150 N HA -0.133 4.607 4.740 0.000 0.000 0.191 150 N C 1.525 176.978 175.510 -0.096 0.000 1.031 150 N CA 1.991 54.982 53.050 -0.098 0.000 0.852 150 N CB -0.947 37.506 38.487 -0.056 0.000 1.018 150 N HN 0.752 nan 8.380 nan 0.000 0.423 151 A N 1.045 123.821 122.820 -0.073 0.000 1.940 151 A HA -0.175 4.145 4.320 0.000 0.000 0.219 151 A C 2.076 179.615 177.584 -0.075 0.000 1.176 151 A CA 1.575 53.578 52.037 -0.057 0.000 0.631 151 A CB -0.531 18.445 19.000 -0.041 0.000 0.814 151 A HN 0.382 nan 8.150 nan 0.000 0.446 152 E N -0.693 119.442 120.200 -0.109 0.000 2.072 152 E HA -0.162 4.189 4.350 0.000 0.000 0.191 152 E C 2.366 178.840 176.600 -0.211 0.000 0.985 152 E CA 1.018 57.338 56.400 -0.133 0.000 0.801 152 E CB -0.158 29.457 29.700 -0.142 0.000 0.750 152 E HN 0.526 nan 8.360 nan 0.000 0.452 153 R N 0.613 120.911 120.500 -0.337 0.000 2.081 153 R HA -0.172 4.169 4.340 0.000 0.000 0.235 153 R C 2.356 178.564 176.300 -0.154 0.000 1.131 153 R CA 1.409 57.187 56.100 -0.536 0.000 0.960 153 R CB -0.139 29.776 30.300 -0.641 0.000 0.856 153 R HN 0.044 nan 8.270 nan 0.000 0.436 154 E N 0.862 121.018 120.200 -0.072 0.000 2.038 154 E HA -0.247 4.103 4.350 0.000 0.000 0.195 154 E C 2.001 178.620 176.600 0.033 0.000 1.000 154 E CA 1.510 57.919 56.400 0.014 0.000 0.803 154 E CB -0.166 29.537 29.700 0.005 0.000 0.750 154 E HN 0.131 nan 8.360 nan 0.000 0.448 155 Q N 0.173 119.974 119.800 0.003 0.000 2.061 155 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 155 Q C 2.088 178.121 176.000 0.055 0.000 0.984 155 Q CA 1.688 57.503 55.803 0.021 0.000 0.846 155 Q CB -0.158 28.581 28.738 0.002 0.000 0.902 155 Q HN 0.197 nan 8.270 nan 0.000 0.421 156 R N 0.294 120.834 120.500 0.067 0.000 2.080 156 R HA -0.095 4.245 4.340 0.000 0.000 0.236 156 R C 2.400 178.830 176.300 0.217 0.000 1.137 156 R CA 1.337 57.535 56.100 0.164 0.000 0.943 156 R CB -0.819 29.648 30.300 0.277 0.000 0.846 156 R HN 0.348 nan 8.270 nan 0.000 0.431 157 R N 0.373 121.040 120.500 0.280 0.000 2.096 157 R HA -0.099 4.242 4.340 0.000 0.000 0.240 157 R C 2.319 178.692 176.300 0.122 0.000 1.139 157 R CA 1.688 57.922 56.100 0.223 0.000 0.952 157 R CB -0.497 29.948 30.300 0.242 0.000 0.854 157 R HN 0.265 nan 8.270 nan 0.000 0.436 158 A N 0.763 123.646 122.820 0.104 0.000 1.933 158 A HA -0.231 4.089 4.320 0.000 0.000 0.218 158 A C 2.100 179.728 177.584 0.072 0.000 1.175 158 A CA 1.348 53.434 52.037 0.083 0.000 0.628 158 A CB -0.474 18.566 19.000 0.067 0.000 0.814 158 A HN 0.398 nan 8.150 nan 0.000 0.444 159 Q N -0.583 119.258 119.800 0.067 0.000 2.046 159 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 159 Q C 2.215 178.239 176.000 0.041 0.000 0.975 159 Q CA 1.510 57.345 55.803 0.053 0.000 0.836 159 Q CB -0.332 28.436 28.738 0.051 0.000 0.896 159 Q HN 0.597 nan 8.270 nan 0.000 0.428 160 A N -0.022 122.822 122.820 0.039 0.000 1.933 160 A HA -0.172 4.148 4.320 0.000 0.000 0.218 160 A C 2.211 179.780 177.584 -0.025 0.000 1.175 160 A CA 1.913 53.950 52.037 -0.000 0.000 0.628 160 A CB -0.972 18.020 19.000 -0.013 0.000 0.814 160 A HN 0.483 nan 8.150 nan 0.000 0.444 161 T N 0.512 115.065 114.554 -0.001 0.000 2.708 161 T HA -0.097 4.253 4.350 0.000 0.000 0.266 161 T C 1.793 176.521 174.700 0.046 0.000 1.037 161 T CA 1.496 63.582 62.100 -0.023 0.000 1.146 161 T CB -0.359 68.545 68.868 0.060 0.000 0.865 161 T HN 0.375 nan 8.240 nan 0.000 0.435 162 L N 0.287 121.572 121.223 0.104 0.000 2.093 162 L HA -0.058 4.283 4.340 0.000 0.000 0.208 162 L C 2.633 179.553 176.870 0.082 0.000 1.085 162 L CA 1.305 56.228 54.840 0.138 0.000 0.755 162 L CB -0.449 41.667 42.059 0.095 0.000 0.904 162 L HN 0.241 nan 8.230 nan 0.000 0.435 163 K N 0.206 120.623 120.400 0.029 0.000 2.057 163 K HA -0.158 4.162 4.320 0.000 0.000 0.207 163 K C 2.091 178.675 176.600 -0.026 0.000 1.049 163 K CA 1.180 57.468 56.287 0.001 0.000 0.931 163 K CB -0.145 32.348 32.500 -0.011 0.000 0.714 163 K HN 0.239 nan 8.250 nan 0.000 0.440 164 L N -0.543 120.636 121.223 -0.074 0.000 2.027 164 L HA -0.176 4.164 4.340 0.000 0.000 0.206 164 L C 2.260 179.049 176.870 -0.135 0.000 1.074 164 L CA 1.156 55.907 54.840 -0.149 0.000 0.745 164 L CB -0.472 41.437 42.059 -0.250 0.000 0.898 164 L HN 0.135 nan 8.230 nan 0.000 0.433 165 Y N 0.427 120.702 120.300 -0.042 0.000 2.224 165 Y HA -0.268 4.283 4.550 0.001 0.000 0.289 165 Y C 3.120 178.988 175.900 -0.054 0.000 1.146 165 Y CA 1.363 59.435 58.100 -0.046 0.000 1.182 165 Y CB -0.886 37.557 38.460 -0.027 0.000 0.983 165 Y HN 0.299 nan 8.280 nan 0.000 0.524 166 S N -0.305 115.460 115.700 0.108 0.000 2.442 166 S HA -0.171 4.299 4.470 0.000 0.000 0.236 166 S C 1.874 176.476 174.600 0.003 0.000 1.007 166 S CA 1.111 59.337 58.200 0.043 0.000 0.965 166 S CB -0.875 62.342 63.200 0.028 0.000 0.773 166 S HN 0.504 nan 8.310 nan 0.000 0.504 167 L N 0.685 121.896 121.223 -0.019 0.000 2.291 167 L HA 0.196 4.536 4.340 0.000 0.000 0.214 167 L C 2.083 178.910 176.870 -0.071 0.000 1.120 167 L CA 0.714 55.524 54.840 -0.050 0.000 0.799 167 L CB -0.652 41.362 42.059 -0.074 0.000 0.925 167 L HN 0.675 nan 8.230 nan 0.000 0.446 168 G N -0.730 108.030 108.800 -0.066 0.000 2.168 168 G HA2 -0.211 3.749 3.960 0.000 0.000 0.197 168 G HA3 -0.211 3.749 3.960 0.000 0.000 0.197 168 G C 0.202 174.957 174.900 -0.242 0.000 0.997 168 G CA -0.141 44.884 45.100 -0.125 0.000 0.658 168 G HN 0.027 nan 8.290 nan 0.000 0.513 169 V N 0.763 120.578 119.914 -0.166 0.000 2.763 169 V HA 0.201 4.321 4.120 0.000 0.000 0.306 169 V C 1.792 177.821 176.094 -0.108 0.000 1.059 169 V CA 1.118 63.303 62.300 -0.191 0.000 1.138 169 V CB 0.851 32.567 31.823 -0.178 0.000 0.940 169 V HN 0.473 nan 8.190 nan 0.000 0.489 170 H N 0.878 120.024 119.070 0.126 0.000 2.448 170 H HA 0.161 4.717 4.556 0.000 0.000 0.292 170 H C 0.522 176.031 175.328 0.302 0.000 1.035 170 H CA 0.994 57.194 56.048 0.253 0.000 1.349 170 H CB 0.323 30.325 29.762 0.401 0.000 1.425 170 H HN 0.607 nan 8.280 nan 0.000 0.539 171 S N -0.042 115.826 115.700 0.280 0.000 2.536 171 S HA 0.478 4.948 4.470 0.000 0.000 0.271 171 S C -1.249 173.310 174.600 -0.068 0.000 1.134 171 S CA -0.914 57.403 58.200 0.194 0.000 0.897 171 S CB 2.732 66.016 63.200 0.141 0.000 1.094 171 S HN -0.075 nan 8.310 nan 0.000 0.473 172 V N 3.866 123.689 119.914 -0.152 0.000 2.540 172 V HA 0.676 4.796 4.120 0.000 0.000 0.302 172 V C -0.258 175.784 176.094 -0.088 0.000 1.035 172 V CA -0.685 61.462 62.300 -0.255 0.000 0.873 172 V CB 1.293 32.794 31.823 -0.536 0.000 0.992 172 V HN 0.868 nan 8.190 nan 0.000 0.428 173 I N -0.551 119.958 120.570 -0.103 0.000 3.002 173 I HA 0.685 4.855 4.170 0.000 0.000 0.310 173 I C 0.262 176.313 176.117 -0.110 0.000 1.087 173 I CA -0.774 60.467 61.300 -0.099 0.000 1.017 173 I CB 2.222 40.147 38.000 -0.125 0.000 1.226 173 I HN 0.311 nan 8.210 nan 0.000 0.443 174 D N 0.400 120.717 120.400 -0.139 0.000 2.149 174 D HA 0.017 4.657 4.640 0.000 0.000 0.201 174 D C -0.016 176.283 176.300 -0.002 0.000 0.972 174 D CA 1.871 55.842 54.000 -0.048 0.000 0.835 174 D CB -0.122 40.703 40.800 0.043 0.000 0.966 174 D HN 0.838 nan 8.370 nan 0.000 0.476 175 H N -4.428 114.643 119.070 0.000 0.000 2.917 175 H HA 0.309 4.865 4.556 0.000 0.000 0.299 175 H C -0.129 175.200 175.328 0.002 0.000 1.418 175 H CA -0.732 55.316 56.048 -0.000 0.000 1.138 175 H CB 0.231 30.014 29.762 0.035 0.000 1.830 175 H HN -0.253 nan 8.280 nan 0.000 0.514 176 L N 0.594 121.935 121.223 0.198 0.000 2.551 176 L HA 0.116 4.456 4.340 0.000 0.000 0.228 176 L C 2.245 179.200 176.870 0.141 0.000 1.153 176 L CA 1.099 56.010 54.840 0.118 0.000 0.851 176 L CB -0.384 41.730 42.059 0.092 0.000 0.959 176 L HN 0.999 nan 8.230 nan 0.000 0.451 177 G N -0.533 108.488 108.800 0.368 0.000 2.470 177 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 177 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 177 G C 1.354 176.306 174.900 0.087 0.000 1.121 177 G CA 0.280 45.549 45.100 0.281 0.000 0.766 177 G HN 0.277 nan 8.290 nan 0.000 0.553 178 E N -0.259 119.886 120.200 -0.092 0.000 2.474 178 E HA 0.106 4.456 4.350 0.000 0.000 0.195 178 E C 2.095 178.649 176.600 -0.077 0.000 1.039 178 E CA -0.358 55.965 56.400 -0.128 0.000 0.881 178 E CB 0.335 29.882 29.700 -0.255 0.000 0.970 178 E HN 0.369 nan 8.360 nan 0.000 0.486 179 L N 1.766 122.964 121.223 -0.042 0.000 2.012 179 L HA -0.184 4.156 4.340 0.000 0.000 0.210 179 L C 2.234 179.062 176.870 -0.071 0.000 1.073 179 L CA 2.026 56.838 54.840 -0.047 0.000 0.748 179 L CB -0.379 41.686 42.059 0.010 0.000 0.891 179 L HN 0.070 nan 8.230 nan 0.000 0.431 180 E N -1.122 119.053 120.200 -0.042 0.000 2.058 180 E HA -0.228 4.122 4.350 0.000 0.000 0.194 180 E C 2.122 178.694 176.600 -0.046 0.000 0.997 180 E CA 1.611 57.985 56.400 -0.043 0.000 0.801 180 E CB -0.104 29.589 29.700 -0.011 0.000 0.746 180 E HN 0.559 nan 8.360 nan 0.000 0.450 181 S N -0.364 115.315 115.700 -0.034 0.000 2.402 181 S HA -0.160 4.310 4.470 0.000 0.000 0.229 181 S C 2.016 176.592 174.600 -0.041 0.000 1.021 181 S CA 0.837 59.020 58.200 -0.027 0.000 0.974 181 S CB -0.345 62.843 63.200 -0.020 0.000 0.800 181 S HN 0.528 nan 8.310 nan 0.000 0.484 182 C N 1.657 120.920 119.300 -0.061 0.000 2.432 182 C HA 0.007 4.468 4.460 0.000 0.000 0.277 182 C C 2.406 177.334 174.990 -0.104 0.000 1.249 182 C CA 0.626 59.602 59.018 -0.070 0.000 1.725 182 C CB -1.517 26.173 27.740 -0.082 0.000 2.028 182 C HN 0.566 nan 8.230 nan 0.000 0.477 183 L N 1.248 122.371 121.223 -0.166 0.000 2.046 183 L HA -0.098 4.242 4.340 0.000 0.000 0.208 183 L C 3.018 179.865 176.870 -0.039 0.000 1.077 183 L CA 1.671 56.347 54.840 -0.273 0.000 0.747 183 L CB -0.754 40.985 42.059 -0.532 0.000 0.896 183 L HN 0.463 nan 8.230 nan 0.000 0.432 184 A N -0.390 122.423 122.820 -0.012 0.000 1.972 184 A HA -0.284 4.036 4.320 0.000 0.000 0.219 184 A C 1.949 179.540 177.584 0.011 0.000 1.169 184 A CA 2.222 54.283 52.037 0.040 0.000 0.635 184 A CB -0.545 18.467 19.000 0.019 0.000 0.810 184 A HN 0.418 nan 8.150 nan 0.000 0.446 185 D N -0.619 119.770 120.400 -0.019 0.000 2.194 185 D HA -0.002 4.638 4.640 0.000 0.000 0.204 185 D C 1.700 177.957 176.300 -0.072 0.000 0.964 185 D CA 0.693 54.676 54.000 -0.029 0.000 0.846 185 D CB -0.160 40.631 40.800 -0.015 0.000 0.962 185 D HN 0.457 nan 8.370 nan 0.000 0.490 186 I N 0.452 120.948 120.570 -0.123 0.000 2.208 186 I HA -0.273 3.898 4.170 0.000 0.000 0.245 186 I C 2.376 178.307 176.117 -0.310 0.000 1.097 186 I CA 1.058 62.162 61.300 -0.326 0.000 1.363 186 I CB -0.217 37.510 38.000 -0.455 0.000 1.051 186 I HN 0.026 nan 8.210 nan 0.000 0.413 187 A N 0.597 123.362 122.820 -0.091 0.000 1.908 187 A HA -0.238 4.082 4.320 0.000 0.000 0.218 187 A C 2.270 179.779 177.584 -0.125 0.000 1.181 187 A CA 1.755 53.706 52.037 -0.142 0.000 0.627 187 A CB -0.844 18.133 19.000 -0.038 0.000 0.818 187 A HN 0.407 nan 8.150 nan 0.000 0.445 188 L N -0.266 120.912 121.223 -0.074 0.000 2.046 188 L HA -0.135 4.205 4.340 0.000 0.000 0.208 188 L C 2.477 179.321 176.870 -0.043 0.000 1.077 188 L CA 2.019 56.830 54.840 -0.048 0.000 0.747 188 L CB -0.471 41.572 42.059 -0.025 0.000 0.896 188 L HN 0.348 nan 8.230 nan 0.000 0.432 189 R N -0.759 119.707 120.500 -0.056 0.000 2.091 189 R HA -0.150 4.191 4.340 0.000 0.000 0.238 189 R C 2.397 178.707 176.300 0.016 0.000 1.136 189 R CA 1.840 57.936 56.100 -0.007 0.000 0.959 189 R CB -0.405 29.899 30.300 0.006 0.000 0.856 189 R HN 0.362 nan 8.270 nan 0.000 0.437 190 R N 0.270 120.729 120.500 -0.068 0.000 2.096 190 R HA -0.104 4.236 4.340 0.000 0.000 0.235 190 R C 2.539 178.837 176.300 -0.003 0.000 1.127 190 R CA 1.758 57.855 56.100 -0.005 0.000 0.968 190 R CB -0.276 29.952 30.300 -0.119 0.000 0.861 190 R HN 0.307 nan 8.270 nan 0.000 0.440 191 S N 0.890 116.567 115.700 -0.038 0.000 2.419 191 S HA -0.123 4.347 4.470 0.000 0.000 0.233 191 S C 1.523 176.122 174.600 -0.001 0.000 1.016 191 S CA 1.009 59.194 58.200 -0.026 0.000 0.974 191 S CB -0.045 63.133 63.200 -0.036 0.000 0.786 191 S HN 0.257 nan 8.310 nan 0.000 0.492 192 K N 0.736 121.143 120.400 0.012 0.000 2.487 192 K HA 0.270 4.591 4.320 0.000 0.000 0.192 192 K C 1.269 177.892 176.600 0.039 0.000 1.027 192 K CA 0.398 56.699 56.287 0.024 0.000 1.054 192 K CB -0.109 32.409 32.500 0.029 0.000 0.824 192 K HN 0.588 nan 8.250 nan 0.000 0.510 193 G N 1.723 110.553 108.800 0.050 0.000 2.179 193 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 193 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 193 G C -0.196 174.762 174.900 0.096 0.000 0.990 193 G CA -0.259 44.877 45.100 0.059 0.000 0.646 193 G HN 0.389 nan 8.290 nan 0.000 0.517 194 E N 0.922 121.210 120.200 0.146 0.000 2.392 194 E HA 0.487 4.837 4.350 0.000 0.000 0.264 194 E C 0.280 177.059 176.600 0.298 0.000 1.024 194 E CA 0.201 56.734 56.400 0.222 0.000 0.903 194 E CB 0.330 30.229 29.700 0.331 0.000 0.963 194 E HN 0.398 nan 8.360 nan 0.000 0.432 195 K N 3.948 124.411 120.400 0.105 0.000 2.395 195 K HA 0.437 4.757 4.320 0.000 0.000 0.247 195 K C -2.391 173.878 176.600 -0.551 0.000 0.973 195 K CA -1.937 54.300 56.287 -0.083 0.000 0.828 195 K CB 1.507 33.973 32.500 -0.056 0.000 1.272 195 K HN 0.375 nan 8.250 nan 0.000 0.439 196 P HA 0.000 nan 4.420 nan 0.000 0.216 196 P CA 0.000 62.431 63.100 -1.114 0.000 0.800 196 P CB 0.000 31.095 31.700 -1.009 0.000 0.726