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 1bij_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 L N 4.406 125.638 121.223 0.016 0.000 2.278 2 L HA 0.440 4.780 4.340 0.000 0.000 0.287 2 L C 1.028 177.908 176.870 0.017 0.000 1.072 2 L CA -0.017 54.840 54.840 0.028 0.000 0.819 2 L CB 1.626 43.722 42.059 0.061 0.000 1.176 2 L HN 0.909 nan 8.230 nan 0.000 0.435 3 S N 3.401 119.107 115.700 0.009 0.000 2.572 3 S HA 0.117 4.587 4.470 0.000 0.000 0.267 3 S C -1.856 172.746 174.600 0.003 0.000 1.361 3 S CA -0.923 57.279 58.200 0.003 0.000 1.009 3 S CB 0.465 63.664 63.200 -0.002 0.000 0.888 3 S HN 0.431 nan 8.310 nan 0.000 0.553 4 P HA 0.133 nan 4.420 nan 0.000 0.223 4 P C 1.156 178.453 177.300 -0.005 0.000 1.151 4 P CA 1.265 64.364 63.100 -0.001 0.000 0.787 4 P CB -0.172 31.527 31.700 -0.002 0.000 0.788 5 A N -0.766 122.050 122.820 -0.006 0.000 2.206 5 A HA -0.095 4.225 4.320 0.000 0.000 0.211 5 A C 1.710 179.287 177.584 -0.013 0.000 1.158 5 A CA 1.219 53.251 52.037 -0.009 0.000 0.761 5 A CB -0.751 18.243 19.000 -0.009 0.000 0.801 5 A HN 0.048 nan 8.150 nan 0.000 0.473 6 D N 0.189 120.584 120.400 -0.009 0.000 2.202 6 D HA -0.039 4.601 4.640 0.000 0.000 0.214 6 D C 1.796 178.081 176.300 -0.024 0.000 0.967 6 D CA 1.054 55.048 54.000 -0.010 0.000 0.871 6 D CB -0.254 40.552 40.800 0.009 0.000 1.020 6 D HN 0.383 nan 8.370 nan 0.000 0.474 7 K N 0.374 120.764 120.400 -0.017 0.000 2.089 7 K HA -0.154 4.166 4.320 0.000 0.000 0.210 7 K C 2.152 178.719 176.600 -0.055 0.000 1.048 7 K CA 1.940 58.206 56.287 -0.035 0.000 0.926 7 K CB -0.411 32.082 32.500 -0.012 0.000 0.714 7 K HN 0.247 nan 8.250 nan 0.000 0.448 8 T N -0.741 113.792 114.554 -0.034 0.000 2.915 8 T HA -0.054 4.297 4.350 0.000 0.000 0.269 8 T C 1.690 176.372 174.700 -0.031 0.000 1.071 8 T CA 0.965 63.048 62.100 -0.029 0.000 1.132 8 T CB -0.109 68.749 68.868 -0.017 0.000 0.878 8 T HN 0.059 nan 8.240 nan 0.000 0.479 9 N N 1.244 119.922 118.700 -0.036 0.000 2.109 9 N HA 0.008 4.748 4.740 0.000 0.000 0.188 9 N C 2.069 177.549 175.510 -0.050 0.000 1.034 9 N CA 1.219 54.249 53.050 -0.034 0.000 0.846 9 N CB -0.623 37.843 38.487 -0.034 0.000 1.010 9 N HN 0.282 nan 8.380 nan 0.000 0.425 10 V N 2.030 121.881 119.914 -0.104 0.000 2.324 10 V HA -0.246 3.874 4.120 0.000 0.000 0.250 10 V C 2.241 178.247 176.094 -0.147 0.000 1.060 10 V CA 1.589 63.766 62.300 -0.205 0.000 1.042 10 V CB -0.443 31.103 31.823 -0.462 0.000 0.650 10 V HN 0.308 nan 8.190 nan 0.000 0.450 11 K N 0.190 120.522 120.400 -0.113 0.000 2.032 11 K HA -0.160 4.160 4.320 0.000 0.000 0.209 11 K C 2.306 178.923 176.600 0.029 0.000 1.048 11 K CA 1.620 57.880 56.287 -0.045 0.000 0.927 11 K CB -0.464 32.009 32.500 -0.044 0.000 0.712 11 K HN 0.489 nan 8.250 nan 0.000 0.441 12 A N 1.192 124.024 122.820 0.019 0.000 1.969 12 A HA -0.070 4.250 4.320 0.000 0.000 0.218 12 A C 2.302 179.928 177.584 0.071 0.000 1.169 12 A CA 1.691 53.751 52.037 0.038 0.000 0.635 12 A CB -0.570 18.443 19.000 0.022 0.000 0.810 12 A HN 0.344 nan 8.150 nan 0.000 0.445 13 A N -1.515 121.357 122.820 0.088 0.000 1.873 13 A HA -0.166 4.154 4.320 0.000 0.000 0.215 13 A C 2.144 179.860 177.584 0.219 0.000 1.186 13 A CA 1.276 53.397 52.037 0.141 0.000 0.616 13 A CB -0.804 18.277 19.000 0.136 0.000 0.823 13 A HN 0.820 nan 8.150 nan 0.000 0.442 14 W N 0.495 121.782 121.300 -0.021 0.000 2.518 14 W HA -0.031 4.629 4.660 0.000 0.000 0.273 14 W C 2.038 178.553 176.519 -0.007 0.000 1.247 14 W CA 0.952 58.292 57.345 -0.009 0.000 1.288 14 W CB -0.064 29.360 29.460 -0.059 0.000 1.107 14 W HN 0.418 nan 8.180 nan 0.000 0.586 15 G N 0.728 109.616 108.800 0.147 0.000 2.422 15 G HA2 -0.311 3.650 3.960 0.000 0.000 0.218 15 G HA3 -0.311 3.650 3.960 0.000 0.000 0.218 15 G C 1.394 176.287 174.900 -0.011 0.000 1.140 15 G CA 1.077 46.204 45.100 0.045 0.000 0.775 15 G HN 0.101 nan 8.290 nan 0.000 0.545 16 K N 0.444 120.857 120.400 0.023 0.000 2.148 16 K HA 0.057 4.377 4.320 0.000 0.000 0.204 16 K C 2.384 178.995 176.600 0.018 0.000 1.050 16 K CA 0.748 57.054 56.287 0.031 0.000 0.942 16 K CB -0.426 32.116 32.500 0.069 0.000 0.724 16 K HN 0.152 nan 8.250 nan 0.000 0.446 17 V N 0.291 120.171 119.914 -0.056 0.000 2.515 17 V HA -0.070 4.050 4.120 0.000 0.000 0.250 17 V C 1.677 177.593 176.094 -0.296 0.000 1.058 17 V CA 1.234 63.440 62.300 -0.158 0.000 1.064 17 V CB -1.419 30.106 31.823 -0.498 0.000 0.675 17 V HN 0.670 nan 8.190 nan 0.000 0.461 18 G N 0.504 109.122 108.800 -0.303 0.000 2.632 18 G HA2 -0.354 3.606 3.960 0.000 0.000 0.322 18 G HA3 -0.354 3.606 3.960 0.000 0.000 0.322 18 G C 1.188 175.826 174.900 -0.436 0.000 1.326 18 G CA 0.867 45.775 45.100 -0.321 0.000 0.986 18 G HN 1.028 nan 8.290 nan 0.000 0.541 19 A N -1.420 121.111 122.820 -0.482 0.000 2.076 19 A HA -0.029 4.291 4.320 0.000 0.000 0.220 19 A C 1.894 179.176 177.584 -0.503 0.000 1.160 19 A CA 2.325 54.097 52.037 -0.443 0.000 0.653 19 A CB -0.763 17.998 19.000 -0.399 0.000 0.801 19 A HN 0.874 nan 8.150 nan 0.000 0.455 20 H N -0.461 118.323 119.070 -0.475 0.000 2.543 20 H HA 0.139 4.695 4.556 0.000 0.000 0.286 20 H C 2.274 177.009 175.328 -0.989 0.000 1.037 20 H CA 0.302 55.885 56.048 -0.775 0.000 1.250 20 H CB -0.074 29.046 29.762 -1.071 0.000 1.373 20 H HN 0.585 nan 8.280 nan 0.000 0.580 21 A N 1.027 123.444 122.820 -0.673 0.000 1.873 21 A HA -0.290 4.030 4.320 0.000 0.000 0.219 21 A C 2.756 180.180 177.584 -0.267 0.000 1.269 21 A CA 2.099 53.800 52.037 -0.560 0.000 0.671 21 A CB -1.493 17.262 19.000 -0.408 0.000 0.842 21 A HN 0.541 nan 8.150 nan 0.000 0.460 22 G N -0.987 107.714 108.800 -0.164 0.000 2.442 22 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 22 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 22 G C 1.465 176.335 174.900 -0.049 0.000 1.141 22 G CA 1.306 46.369 45.100 -0.060 0.000 0.763 22 G HN 0.766 nan 8.290 nan 0.000 0.554 23 E N -0.587 119.544 120.200 -0.115 0.000 2.070 23 E HA -0.223 4.127 4.350 0.000 0.000 0.197 23 E C 2.173 178.826 176.600 0.088 0.000 1.004 23 E CA 1.185 57.562 56.400 -0.038 0.000 0.805 23 E CB -0.242 29.404 29.700 -0.090 0.000 0.744 23 E HN 0.497 nan 8.360 nan 0.000 0.451 24 Y N 0.136 120.347 120.300 -0.148 0.000 2.200 24 Y HA 0.013 4.563 4.550 0.000 0.000 0.290 24 Y C 2.548 178.407 175.900 -0.068 0.000 1.137 24 Y CA 0.940 58.934 58.100 -0.177 0.000 1.163 24 Y CB -1.361 36.952 38.460 -0.246 0.000 0.988 24 Y HN 0.183 nan 8.280 nan 0.000 0.518 25 G N 0.036 108.921 108.800 0.142 0.000 2.491 25 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 25 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 25 G C 2.004 176.948 174.900 0.072 0.000 1.180 25 G CA 1.688 46.858 45.100 0.117 0.000 0.774 25 G HN 0.458 nan 8.290 nan 0.000 0.562 26 A N 0.517 123.378 122.820 0.069 0.000 1.940 26 A HA -0.087 4.233 4.320 0.000 0.000 0.219 26 A C 2.186 179.792 177.584 0.036 0.000 1.176 26 A CA 2.152 54.227 52.037 0.063 0.000 0.631 26 A CB -0.476 18.559 19.000 0.059 0.000 0.814 26 A HN 0.542 nan 8.150 nan 0.000 0.446 27 E N -0.197 120.026 120.200 0.038 0.000 2.072 27 E HA -0.096 4.254 4.350 0.000 0.000 0.191 27 E C 2.133 178.722 176.600 -0.019 0.000 0.985 27 E CA 0.945 57.356 56.400 0.019 0.000 0.801 27 E CB -0.259 29.459 29.700 0.031 0.000 0.750 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 1.124 123.930 122.820 -0.023 0.000 1.933 28 A HA -0.149 4.171 4.320 0.000 0.000 0.218 28 A C 2.189 179.704 177.584 -0.115 0.000 1.175 28 A CA 1.068 53.074 52.037 -0.051 0.000 0.628 28 A CB -0.605 18.387 19.000 -0.013 0.000 0.814 28 A HN 0.300 nan 8.150 nan 0.000 0.444 29 L N -0.858 120.278 121.223 -0.145 0.000 1.994 29 L HA -0.176 4.164 4.340 0.000 0.000 0.208 29 L C 2.728 179.302 176.870 -0.494 0.000 1.071 29 L CA 1.504 56.123 54.840 -0.369 0.000 0.745 29 L CB -0.573 41.361 42.059 -0.210 0.000 0.892 29 L HN 0.354 nan 8.230 nan 0.000 0.431 30 E N 0.177 120.295 120.200 -0.136 0.000 2.153 30 E HA -0.184 4.166 4.350 0.000 0.000 0.194 30 E C 2.326 178.920 176.600 -0.011 0.000 0.988 30 E CA 0.966 57.390 56.400 0.040 0.000 0.811 30 E CB -0.022 29.728 29.700 0.082 0.000 0.746 30 E HN 0.415 nan 8.360 nan 0.000 0.466 31 R N -0.002 120.459 120.500 -0.065 0.000 2.096 31 R HA -0.050 4.290 4.340 0.000 0.000 0.235 31 R C 2.422 178.677 176.300 -0.075 0.000 1.127 31 R CA 1.238 57.299 56.100 -0.065 0.000 0.968 31 R CB -0.256 29.999 30.300 -0.076 0.000 0.861 31 R HN 0.194 nan 8.270 nan 0.000 0.440 32 M N -0.123 119.410 119.600 -0.110 0.000 2.200 32 M HA -0.095 4.385 4.480 0.000 0.000 0.265 32 M C 1.104 177.409 176.300 0.007 0.000 1.066 32 M CA 1.622 56.917 55.300 -0.008 0.000 1.127 32 M CB 0.105 32.606 32.600 -0.164 0.000 1.379 32 M HN 0.005 nan 8.290 nan 0.000 0.420 33 F N 0.495 120.476 119.950 0.053 0.000 2.407 33 F HA -0.054 4.473 4.527 0.000 0.000 0.299 33 F C 1.911 177.728 175.800 0.028 0.000 1.097 33 F CA 0.947 58.972 58.000 0.041 0.000 1.422 33 F CB -0.747 38.248 39.000 -0.009 0.000 1.067 33 F HN 0.139 nan 8.300 nan 0.000 0.539 34 L N -1.626 119.685 121.223 0.147 0.000 2.145 34 L HA -0.085 4.255 4.340 0.000 0.000 0.201 34 L C 2.411 179.245 176.870 -0.060 0.000 1.075 34 L CA 0.871 55.740 54.840 0.048 0.000 0.773 34 L CB -0.646 41.425 42.059 0.020 0.000 0.936 34 L HN -0.079 nan 8.230 nan 0.000 0.451 35 S N -0.434 115.140 115.700 -0.210 0.000 2.371 35 S HA 0.007 4.478 4.470 0.000 0.000 0.224 35 S C 0.372 174.609 174.600 -0.606 0.000 1.029 35 S CA 0.938 58.824 58.200 -0.523 0.000 0.978 35 S CB -0.049 62.618 63.200 -0.887 0.000 0.833 35 S HN 0.155 nan 8.310 nan 0.000 0.466 36 F N 1.020 121.021 119.950 0.085 0.000 2.371 36 F HA 0.419 4.946 4.527 0.000 0.000 0.343 36 F C -2.253 173.626 175.800 0.133 0.000 1.150 36 F CA -2.725 55.333 58.000 0.097 0.000 1.220 36 F CB 0.562 39.615 39.000 0.090 0.000 1.475 36 F HN -0.016 nan 8.300 nan 0.000 0.521 37 P HA -0.205 nan 4.420 nan 0.000 0.222 37 P C 1.865 179.291 177.300 0.210 0.000 1.142 37 P CA 1.775 64.993 63.100 0.197 0.000 0.788 37 P CB 0.028 31.802 31.700 0.123 0.000 0.767 38 T N -4.070 110.620 114.554 0.227 0.000 2.915 38 T HA -0.141 4.209 4.350 0.000 0.000 0.269 38 T C 1.770 176.628 174.700 0.263 0.000 1.071 38 T CA 1.818 64.037 62.100 0.198 0.000 1.132 38 T CB -1.689 67.287 68.868 0.181 0.000 0.878 38 T HN 0.197 nan 8.240 nan 0.000 0.479 39 T N 0.075 114.844 114.554 0.358 0.000 2.929 39 T HA -0.005 4.345 4.350 0.000 0.000 0.271 39 T C 1.832 176.906 174.700 0.623 0.000 1.085 39 T CA 0.907 63.303 62.100 0.493 0.000 1.125 39 T CB -0.551 68.571 68.868 0.423 0.000 0.874 39 T HN 0.464 nan 8.240 nan 0.000 0.494 40 K N 1.235 121.900 120.400 0.442 0.000 2.362 40 K HA -0.047 4.273 4.320 0.000 0.000 0.200 40 K C 2.525 179.229 176.600 0.175 0.000 1.046 40 K CA 1.469 57.905 56.287 0.248 0.000 0.952 40 K CB -0.390 32.160 32.500 0.083 0.000 0.753 40 K HN 0.699 nan 8.250 nan 0.000 0.466 41 T N -2.115 112.507 114.554 0.114 0.000 3.051 41 T HA -0.127 4.223 4.350 0.000 0.000 0.269 41 T C 1.305 175.852 174.700 -0.254 0.000 1.127 41 T CA 0.847 62.891 62.100 -0.095 0.000 1.107 41 T CB -0.188 68.557 68.868 -0.205 0.000 0.898 41 T HN 0.166 nan 8.240 nan 0.000 0.517 42 Y N -0.241 120.089 120.300 0.050 0.000 2.449 42 Y HA 0.454 5.004 4.550 0.000 0.000 0.254 42 Y C 0.282 175.845 175.900 -0.563 0.000 1.140 42 Y CA -1.211 56.753 58.100 -0.227 0.000 1.272 42 Y CB 0.520 38.809 38.460 -0.285 0.000 1.114 42 Y HN 0.243 nan 8.280 nan 0.000 0.525 43 F N 0.793 120.758 119.950 0.025 0.000 2.679 43 F HA 0.378 4.905 4.527 0.000 0.000 0.354 43 F C -2.072 173.651 175.800 -0.128 0.000 1.423 43 F CA -2.073 55.788 58.000 -0.232 0.000 1.141 43 F CB 0.719 39.411 39.000 -0.513 0.000 1.168 43 F HN -0.126 nan 8.300 nan 0.000 0.530 44 P HA -0.033 nan 4.420 nan 0.000 0.257 44 P C 0.501 177.906 177.300 0.176 0.000 1.281 44 P CA 0.905 64.074 63.100 0.115 0.000 0.826 44 P CB -0.104 31.640 31.700 0.074 0.000 1.237 45 H N -3.221 115.921 119.070 0.119 0.000 2.785 45 H HA 0.333 4.889 4.556 0.000 0.000 0.268 45 H C -0.763 174.783 175.328 0.363 0.000 1.153 45 H CA -0.705 55.449 56.048 0.176 0.000 1.111 45 H CB -0.379 29.474 29.762 0.152 0.000 1.633 45 H HN -0.098 nan 8.280 nan 0.000 0.576 46 F N 1.929 121.648 119.950 -0.386 0.000 2.480 46 F HA 0.249 4.776 4.527 0.000 0.000 0.329 46 F C 0.145 175.843 175.800 -0.170 0.000 1.091 46 F CA -1.718 56.098 58.000 -0.306 0.000 0.972 46 F CB 1.823 40.655 39.000 -0.280 0.000 1.150 46 F HN 0.004 nan 8.300 nan 0.000 0.467 47 D N 2.827 123.183 120.400 -0.073 0.000 2.348 47 D HA 0.134 4.774 4.640 0.000 0.000 0.259 47 D C 0.247 176.518 176.300 -0.048 0.000 1.296 47 D CA 0.205 54.169 54.000 -0.060 0.000 0.931 47 D CB 0.388 41.137 40.800 -0.085 0.000 1.067 47 D HN 0.272 nan 8.370 nan 0.000 0.503 48 L N 3.159 124.348 121.223 -0.056 0.000 2.688 48 L HA 0.163 4.503 4.340 0.000 0.000 0.234 48 L C 0.500 177.348 176.870 -0.037 0.000 1.192 48 L CA 0.043 54.823 54.840 -0.101 0.000 0.984 48 L CB -1.079 40.842 42.059 -0.229 0.000 1.232 48 L HN 0.388 nan 8.230 nan 0.000 0.465 49 S N -2.178 113.516 115.700 -0.010 0.000 2.592 49 S HA 0.156 4.626 4.470 0.000 0.000 0.271 49 S C 0.219 174.850 174.600 0.052 0.000 1.326 49 S CA -0.534 57.684 58.200 0.030 0.000 1.024 49 S CB 0.321 63.537 63.200 0.027 0.000 0.921 49 S HN 0.433 nan 8.310 nan 0.000 0.527 50 H N 1.144 120.221 119.070 0.011 0.000 3.125 50 H HA 0.351 4.907 4.556 0.000 0.000 0.310 50 H C 1.608 176.946 175.328 0.016 0.000 0.980 50 H CA 1.653 57.713 56.048 0.019 0.000 1.422 50 H CB -0.372 29.398 29.762 0.014 0.000 1.432 50 H HN 1.248 nan 8.280 nan 0.000 0.577 51 G N 3.201 111.680 108.800 -0.534 0.000 2.162 51 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 51 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 51 G C 0.473 175.300 174.900 -0.123 0.000 0.976 51 G CA 0.410 45.316 45.100 -0.324 0.000 0.655 51 G HN 0.879 nan 8.290 nan 0.000 0.533 52 S N 0.201 115.849 115.700 -0.085 0.000 2.563 52 S HA 0.437 4.907 4.470 0.000 0.000 0.294 52 S C 1.748 176.317 174.600 -0.051 0.000 1.279 52 S CA 0.864 59.032 58.200 -0.054 0.000 1.069 52 S CB 0.668 63.842 63.200 -0.044 0.000 0.828 52 S HN 1.642 nan 8.310 nan 0.000 0.497 53 A N 3.955 126.742 122.820 -0.056 0.000 2.239 53 A HA 0.041 4.361 4.320 0.000 0.000 0.209 53 A C 1.853 179.391 177.584 -0.077 0.000 1.171 53 A CA 0.882 52.888 52.037 -0.052 0.000 0.768 53 A CB -0.275 18.697 19.000 -0.047 0.000 0.790 53 A HN 0.917 nan 8.150 nan 0.000 0.478 54 Q N -1.156 118.566 119.800 -0.129 0.000 2.392 54 Q HA 0.087 4.427 4.340 0.000 0.000 0.219 54 Q C 1.335 177.258 176.000 -0.128 0.000 0.895 54 Q CA 0.693 56.336 55.803 -0.267 0.000 0.929 54 Q CB 0.341 28.758 28.738 -0.536 0.000 1.077 54 Q HN 0.419 nan 8.270 nan 0.000 0.532 55 V N 0.685 120.616 119.914 0.028 0.000 2.685 55 V HA -0.090 4.030 4.120 0.000 0.000 0.244 55 V C 1.898 178.101 176.094 0.181 0.000 1.054 55 V CA 1.073 63.493 62.300 0.199 0.000 1.076 55 V CB -0.173 31.760 31.823 0.184 0.000 0.725 55 V HN 0.185 nan 8.190 nan 0.000 0.467 56 K N 1.129 121.581 120.400 0.086 0.000 2.097 56 K HA -0.053 4.268 4.320 0.000 0.000 0.205 56 K C 2.169 178.817 176.600 0.080 0.000 1.050 56 K CA 1.542 57.867 56.287 0.063 0.000 0.938 56 K CB -0.632 31.879 32.500 0.019 0.000 0.718 56 K HN 0.517 nan 8.250 nan 0.000 0.442 57 G N 0.291 109.138 108.800 0.078 0.000 2.534 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 57 G C 1.273 176.279 174.900 0.176 0.000 1.128 57 G CA 0.669 45.821 45.100 0.087 0.000 0.784 57 G HN 0.373 nan 8.290 nan 0.000 0.542 58 H N -0.204 118.949 119.070 0.138 0.000 2.520 58 H HA 0.190 4.746 4.556 0.000 0.000 0.279 58 H C 2.532 177.964 175.328 0.173 0.000 0.990 58 H CA 1.090 57.276 56.048 0.230 0.000 1.288 58 H CB 0.020 30.034 29.762 0.419 0.000 1.446 58 H HN 0.162 nan 8.280 nan 0.000 0.538 59 G N 0.085 108.977 108.800 0.152 0.000 2.464 59 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 59 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 59 G C 1.624 176.553 174.900 0.048 0.000 1.138 59 G CA 0.300 45.444 45.100 0.073 0.000 0.793 59 G HN 0.334 nan 8.290 nan 0.000 0.539 60 K N 0.567 120.998 120.400 0.052 0.000 1.984 60 K HA -0.024 4.296 4.320 0.000 0.000 0.209 60 K C 2.510 179.138 176.600 0.046 0.000 1.046 60 K CA 1.183 57.495 56.287 0.042 0.000 0.934 60 K CB -0.139 32.385 32.500 0.040 0.000 0.717 60 K HN 0.129 nan 8.250 nan 0.000 0.438 61 K N 0.248 120.669 120.400 0.035 0.000 2.044 61 K HA -0.165 4.155 4.320 0.000 0.000 0.210 61 K C 1.993 178.604 176.600 0.019 0.000 1.049 61 K CA 1.762 58.066 56.287 0.029 0.000 0.927 61 K CB -0.295 32.221 32.500 0.026 0.000 0.713 61 K HN 0.006 nan 8.250 nan 0.000 0.443 62 V N 1.278 121.166 119.914 -0.044 0.000 2.469 62 V HA -0.263 3.857 4.120 0.000 0.000 0.251 62 V C 2.319 178.477 176.094 0.107 0.000 1.064 62 V CA 2.049 64.345 62.300 -0.005 0.000 1.066 62 V CB -0.661 31.129 31.823 -0.054 0.000 0.667 62 V HN 0.400 nan 8.190 nan 0.000 0.461 63 A N -0.458 122.453 122.820 0.152 0.000 1.930 63 A HA -0.155 4.165 4.320 0.000 0.000 0.215 63 A C 1.961 179.716 177.584 0.285 0.000 1.176 63 A CA 1.452 53.670 52.037 0.301 0.000 0.632 63 A CB -0.444 18.691 19.000 0.225 0.000 0.819 63 A HN 0.502 nan 8.150 nan 0.000 0.445 64 D N 0.326 120.825 120.400 0.166 0.000 2.218 64 D HA -0.027 4.613 4.640 0.000 0.000 0.204 64 D C 2.016 178.398 176.300 0.137 0.000 0.976 64 D CA 1.351 55.437 54.000 0.143 0.000 0.853 64 D CB -0.197 40.659 40.800 0.094 0.000 0.939 64 D HN 0.447 nan 8.370 nan 0.000 0.481 65 A N 0.099 122.990 122.820 0.117 0.000 1.975 65 A HA 0.040 4.360 4.320 0.000 0.000 0.215 65 A C 2.226 179.855 177.584 0.076 0.000 1.170 65 A CA 0.331 52.422 52.037 0.090 0.000 0.656 65 A CB -0.373 18.673 19.000 0.076 0.000 0.821 65 A HN 0.171 nan 8.150 nan 0.000 0.449 66 L N -0.692 120.582 121.223 0.085 0.000 2.313 66 L HA -0.053 4.287 4.340 0.000 0.000 0.214 66 L C 2.380 179.159 176.870 -0.152 0.000 1.119 66 L CA 1.311 56.125 54.840 -0.043 0.000 0.809 66 L CB -0.350 41.651 42.059 -0.096 0.000 0.933 66 L HN 0.293 nan 8.230 nan 0.000 0.449 67 T N -1.271 113.358 114.554 0.124 0.000 2.937 67 T HA -0.086 4.264 4.350 0.000 0.000 0.260 67 T C 1.691 176.458 174.700 0.111 0.000 1.051 67 T CA 1.018 63.245 62.100 0.212 0.000 1.141 67 T CB -0.153 68.967 68.868 0.421 0.000 0.879 67 T HN 0.197 nan 8.240 nan 0.000 0.459 68 N N 1.618 120.397 118.700 0.131 0.000 2.188 68 N HA 0.004 4.744 4.740 0.000 0.000 0.184 68 N C 1.901 177.528 175.510 0.196 0.000 1.018 68 N CA 1.347 54.503 53.050 0.176 0.000 0.858 68 N CB -0.393 38.188 38.487 0.156 0.000 0.989 68 N HN 0.349 nan 8.380 nan 0.000 0.426 69 A N 0.092 122.985 122.820 0.123 0.000 1.858 69 A HA -0.095 4.225 4.320 0.000 0.000 0.216 69 A C 2.451 180.139 177.584 0.173 0.000 1.190 69 A CA 1.776 53.897 52.037 0.139 0.000 0.617 69 A CB -1.097 17.967 19.000 0.107 0.000 0.827 69 A HN 0.150 nan 8.150 nan 0.000 0.443 70 V N -0.133 119.831 119.914 0.083 0.000 2.332 70 V HA -0.261 3.859 4.120 0.000 0.000 0.248 70 V C 2.802 178.872 176.094 -0.040 0.000 1.055 70 V CA 1.996 64.254 62.300 -0.070 0.000 1.038 70 V CB -1.047 30.588 31.823 -0.312 0.000 0.651 70 V HN 0.617 nan 8.190 nan 0.000 0.450 71 A N -1.690 121.108 122.820 -0.037 0.000 2.252 71 A HA -0.005 4.315 4.320 0.000 0.000 0.207 71 A C 0.609 177.939 177.584 -0.423 0.000 1.194 71 A CA 0.607 52.545 52.037 -0.166 0.000 0.809 71 A CB -0.617 18.295 19.000 -0.147 0.000 0.814 71 A HN 0.798 nan 8.150 nan 0.000 0.482 72 H N -2.674 116.413 119.070 0.028 0.000 2.927 72 H HA 0.150 4.706 4.556 0.000 0.000 0.213 72 H C 0.304 175.654 175.328 0.037 0.000 1.363 72 H CA -0.276 55.788 56.048 0.027 0.000 1.369 72 H CB 0.566 30.342 29.762 0.023 0.000 2.040 72 H HN 0.027 nan 8.280 nan 0.000 0.544 73 V N 0.343 120.318 119.914 0.101 0.000 3.444 73 V HA -0.098 4.022 4.120 0.000 0.000 0.271 73 V C 0.469 176.617 176.094 0.091 0.000 1.188 73 V CA 1.633 64.000 62.300 0.112 0.000 1.168 73 V CB -0.076 31.793 31.823 0.077 0.000 0.810 73 V HN 0.593 nan 8.190 nan 0.000 0.500 74 D N 0.158 120.611 120.400 0.087 0.000 2.369 74 D HA 0.206 4.846 4.640 0.000 0.000 0.211 74 D C -0.122 176.208 176.300 0.050 0.000 1.077 74 D CA 0.226 54.262 54.000 0.059 0.000 0.842 74 D CB 0.419 41.250 40.800 0.053 0.000 0.947 74 D HN 0.564 nan 8.370 nan 0.000 0.509 75 D N 0.599 121.038 120.400 0.066 0.000 2.966 75 D HA 0.133 4.773 4.640 0.000 0.000 0.222 75 D C 0.977 177.291 176.300 0.024 0.000 1.292 75 D CA -0.347 53.669 54.000 0.027 0.000 0.907 75 D CB 2.162 42.966 40.800 0.006 0.000 1.621 75 D HN -0.274 nan 8.370 nan 0.000 0.557 76 M N 0.041 119.632 119.600 -0.016 0.000 2.534 76 M HA 0.128 4.608 4.480 0.000 0.000 0.263 76 M C -1.701 174.579 176.300 -0.033 0.000 1.152 76 M CA 0.357 55.636 55.300 -0.036 0.000 1.145 76 M CB -1.364 31.175 32.600 -0.101 0.000 1.333 76 M HN 0.299 nan 8.290 nan 0.000 0.477 77 P HA 0.242 nan 4.420 nan 0.000 0.321 77 P C -0.497 176.794 177.300 -0.016 0.000 1.304 77 P CA -0.287 62.804 63.100 -0.015 0.000 0.759 77 P CB 0.830 32.522 31.700 -0.013 0.000 1.385 78 N N -1.711 116.990 118.700 0.000 0.000 4.111 78 N HA -0.019 4.721 4.740 0.000 0.000 0.311 78 N C -1.412 174.103 175.510 0.008 0.000 2.201 78 N CA 1.105 54.153 53.050 -0.004 0.000 2.853 78 N CB -1.251 37.218 38.487 -0.031 0.000 0.348 78 N HN 0.900 nan 8.380 nan 0.000 0.660 79 A N 2.787 125.621 122.820 0.023 0.000 2.517 79 A HA 0.575 4.895 4.320 0.000 0.000 0.296 79 A C -0.287 177.321 177.584 0.040 0.000 0.983 79 A CA -0.094 51.964 52.037 0.036 0.000 0.634 79 A CB 0.376 19.407 19.000 0.052 0.000 1.341 79 A HN 1.336 nan 8.150 nan 0.000 0.438 80 L N -0.343 120.907 121.223 0.044 0.000 0.631 80 L HA -0.176 4.164 4.340 0.000 0.000 0.356 80 L C 1.327 178.219 176.870 0.037 0.000 1.053 80 L CA 1.297 56.164 54.840 0.046 0.000 1.222 80 L CB -0.919 41.175 42.059 0.058 0.000 0.053 80 L HN 1.358 nan 8.230 nan 0.000 0.105 81 S N 0.225 115.948 115.700 0.039 0.000 2.795 81 S HA 0.197 4.667 4.470 0.000 0.000 0.236 81 S C 0.807 175.423 174.600 0.025 0.000 0.973 81 S CA 1.061 59.280 58.200 0.032 0.000 0.982 81 S CB -0.505 62.717 63.200 0.036 0.000 0.786 81 S HN 0.900 nan 8.310 nan 0.000 0.538 82 A N -1.026 121.807 122.820 0.021 0.000 2.367 82 A HA 0.264 4.584 4.320 0.000 0.000 0.205 82 A C 0.587 178.163 177.584 -0.012 0.000 2.285 82 A CA -0.385 51.655 52.037 0.005 0.000 1.302 82 A CB -0.370 18.631 19.000 0.002 0.000 0.846 82 A HN 0.293 nan 8.150 nan 0.000 0.470 83 L N 0.574 121.799 121.223 0.004 0.000 1.941 83 L HA 0.212 4.552 4.340 0.000 0.000 0.231 83 L C 2.106 178.979 176.870 0.005 0.000 1.087 83 L CA 2.818 57.665 54.840 0.012 0.000 1.668 83 L CB -0.617 41.477 42.059 0.059 0.000 1.374 83 L HN 0.867 nan 8.230 nan 0.000 0.780 84 S N -1.368 114.343 115.700 0.018 0.000 2.557 84 S HA -0.272 4.198 4.470 0.000 0.000 0.240 84 S C 0.336 174.927 174.600 -0.015 0.000 1.210 84 S CA 1.502 59.703 58.200 0.001 0.000 2.526 84 S CB -1.603 61.595 63.200 -0.003 0.000 1.373 84 S HN 0.793 nan 8.310 nan 0.000 0.497 85 D N 0.294 120.661 120.400 -0.055 0.000 2.822 85 D HA 0.372 5.012 4.640 0.000 0.000 0.327 85 D C 0.689 176.843 176.300 -0.244 0.000 1.577 85 D CA -0.219 53.677 54.000 -0.173 0.000 0.785 85 D CB -0.058 40.605 40.800 -0.229 0.000 1.199 85 D HN 0.328 nan 8.370 nan 0.000 0.443 86 L N 0.806 121.959 121.223 -0.116 0.000 2.027 86 L HA -0.093 4.247 4.340 0.000 0.000 0.206 86 L C 1.931 178.687 176.870 -0.190 0.000 1.074 86 L CA 2.288 57.034 54.840 -0.155 0.000 0.745 86 L CB -0.438 41.513 42.059 -0.181 0.000 0.898 86 L HN 0.022 nan 8.230 nan 0.000 0.433 87 H N -0.512 118.534 119.070 -0.040 0.000 2.293 87 H HA -0.038 4.518 4.556 0.000 0.000 0.300 87 H C 2.208 177.430 175.328 -0.176 0.000 1.082 87 H CA 1.694 57.752 56.048 0.018 0.000 1.308 87 H CB -0.551 29.362 29.762 0.252 0.000 1.375 87 H HN 0.497 nan 8.280 nan 0.000 0.495 88 A N 0.820 123.499 122.820 -0.235 0.000 1.917 88 A HA -0.258 4.062 4.320 0.000 0.000 0.219 88 A C 1.608 178.987 177.584 -0.341 0.000 1.182 88 A CA 2.282 53.864 52.037 -0.758 0.000 0.633 88 A CB -0.402 18.313 19.000 -0.476 0.000 0.819 88 A HN 0.489 nan 8.150 nan 0.000 0.448 89 H N -1.817 117.125 119.070 -0.212 0.000 2.422 89 H HA 0.199 4.755 4.556 0.000 0.000 0.303 89 H C 1.892 177.154 175.328 -0.110 0.000 1.033 89 H CA 1.071 57.031 56.048 -0.145 0.000 1.335 89 H CB -0.252 29.456 29.762 -0.091 0.000 1.458 89 H HN 0.262 nan 8.280 nan 0.000 0.556 90 K N 0.871 121.278 120.400 0.012 0.000 2.078 90 K HA 0.123 4.443 4.320 0.000 0.000 0.203 90 K C 2.318 178.892 176.600 -0.043 0.000 1.043 90 K CA 0.374 56.647 56.287 -0.023 0.000 0.960 90 K CB -0.167 32.306 32.500 -0.044 0.000 0.761 90 K HN 0.155 nan 8.250 nan 0.000 0.448 91 L N 0.096 121.280 121.223 -0.066 0.000 2.044 91 L HA 0.008 4.348 4.340 0.000 0.000 0.205 91 L C 0.694 177.584 176.870 0.033 0.000 1.075 91 L CA 0.626 55.445 54.840 -0.035 0.000 0.747 91 L CB -0.267 41.755 42.059 -0.062 0.000 0.903 91 L HN 0.204 nan 8.230 nan 0.000 0.435 92 R N -1.147 119.350 120.500 -0.005 0.000 3.770 92 R HA -0.129 4.211 4.340 0.000 0.000 0.305 92 R C -0.368 176.038 176.300 0.176 0.000 1.184 92 R CA -0.042 56.056 56.100 -0.003 0.000 0.823 92 R CB -2.375 27.939 30.300 0.024 0.000 1.285 92 R HN 0.094 nan 8.270 nan 0.000 0.499 93 V N 1.656 121.670 119.914 0.167 0.000 2.617 93 V HA -0.065 4.055 4.120 0.000 0.000 0.304 93 V C 1.247 177.544 176.094 0.337 0.000 1.040 93 V CA 0.309 62.588 62.300 -0.035 0.000 1.149 93 V CB 0.762 32.386 31.823 -0.331 0.000 0.914 93 V HN 0.158 nan 8.190 nan 0.000 0.487 94 D N 6.676 127.257 120.400 0.300 0.000 2.487 94 D HA 0.030 4.670 4.640 0.000 0.000 0.243 94 D C -1.456 175.014 176.300 0.283 0.000 1.154 94 D CA -1.117 53.065 54.000 0.303 0.000 0.876 94 D CB 1.739 42.701 40.800 0.270 0.000 1.161 94 D HN 0.302 nan 8.370 nan 0.000 0.478 95 P HA -0.186 nan 4.420 nan 0.000 0.217 95 P C 1.493 178.888 177.300 0.158 0.000 1.148 95 P CA 0.440 63.542 63.100 0.003 0.000 0.834 95 P CB 0.274 31.833 31.700 -0.235 0.000 0.783 96 V N -0.011 119.970 119.914 0.112 0.000 2.568 96 V HA -0.216 3.904 4.120 0.000 0.000 0.253 96 V C 1.625 177.749 176.094 0.051 0.000 1.072 96 V CA 1.888 64.227 62.300 0.066 0.000 1.084 96 V CB -0.935 30.917 31.823 0.049 0.000 0.676 96 V HN 0.185 nan 8.190 nan 0.000 0.469 97 N N -0.686 118.060 118.700 0.076 0.000 2.463 97 N HA -0.028 4.712 4.740 0.000 0.000 0.181 97 N C 1.480 176.907 175.510 -0.139 0.000 1.078 97 N CA 0.958 53.976 53.050 -0.055 0.000 0.902 97 N CB -0.167 38.264 38.487 -0.094 0.000 0.970 97 N HN 0.510 nan 8.380 nan 0.000 0.451 98 F N 1.893 121.770 119.950 -0.122 0.000 2.234 98 F HA 0.008 4.535 4.527 0.000 0.000 0.299 98 F C 2.155 177.886 175.800 -0.115 0.000 1.087 98 F CA 0.921 58.842 58.000 -0.133 0.000 1.340 98 F CB 0.026 38.923 39.000 -0.172 0.000 1.031 98 F HN -0.052 nan 8.300 nan 0.000 0.500 99 K N -0.005 120.427 120.400 0.053 0.000 2.228 99 K HA 0.000 4.320 4.320 0.000 0.000 0.202 99 K C 1.911 178.469 176.600 -0.069 0.000 1.051 99 K CA 0.820 57.101 56.287 -0.010 0.000 0.960 99 K CB -0.189 32.289 32.500 -0.037 0.000 0.743 99 K HN 0.291 nan 8.250 nan 0.000 0.458 100 L N 0.625 121.741 121.223 -0.179 0.000 2.109 100 L HA -0.115 4.225 4.340 0.000 0.000 0.207 100 L C 2.291 179.089 176.870 -0.119 0.000 1.086 100 L CA 0.372 54.993 54.840 -0.365 0.000 0.760 100 L CB -0.323 41.367 42.059 -0.614 0.000 0.910 100 L HN 0.152 nan 8.230 nan 0.000 0.437 101 L N -0.594 120.574 121.223 -0.091 0.000 2.056 101 L HA -0.108 4.232 4.340 0.000 0.000 0.207 101 L C 2.516 179.393 176.870 0.012 0.000 1.078 101 L CA 1.723 56.531 54.840 -0.053 0.000 0.749 101 L CB -0.615 41.376 42.059 -0.114 0.000 0.901 101 L HN 0.061 nan 8.230 nan 0.000 0.433 102 S N -1.122 114.599 115.700 0.035 0.000 2.368 102 S HA -0.235 4.235 4.470 0.000 0.000 0.225 102 S C 1.912 176.596 174.600 0.140 0.000 1.030 102 S CA 1.203 59.453 58.200 0.083 0.000 0.999 102 S CB -0.698 62.547 63.200 0.076 0.000 0.844 102 S HN 0.706 nan 8.310 nan 0.000 0.459 103 H N 0.437 119.543 119.070 0.060 0.000 2.290 103 H HA -0.139 4.417 4.556 0.000 0.000 0.298 103 H C 1.954 177.357 175.328 0.125 0.000 1.087 103 H CA 1.902 58.016 56.048 0.109 0.000 1.291 103 H CB -0.398 29.431 29.762 0.111 0.000 1.369 103 H HN 0.391 nan 8.280 nan 0.000 0.492 104 C N 0.917 120.163 119.300 -0.089 0.000 2.419 104 C HA -0.105 4.355 4.460 0.000 0.000 0.281 104 C C 2.620 177.558 174.990 -0.088 0.000 1.336 104 C CA 0.499 59.430 59.018 -0.146 0.000 1.770 104 C CB -1.048 26.698 27.740 0.010 0.000 1.929 104 C HN 0.537 nan 8.230 nan 0.000 0.509 105 L N -0.566 120.654 121.223 -0.006 0.000 2.612 105 L HA 0.239 4.579 4.340 0.000 0.000 0.230 105 L C 1.403 178.322 176.870 0.082 0.000 1.140 105 L CA 1.129 56.000 54.840 0.052 0.000 0.896 105 L CB -0.387 41.736 42.059 0.106 0.000 1.065 105 L HN 0.153 nan 8.230 nan 0.000 0.447 106 L N -2.599 118.645 121.223 0.036 0.000 2.653 106 L HA 0.222 4.562 4.340 0.000 0.000 0.230 106 L C 1.939 178.756 176.870 -0.089 0.000 1.055 106 L CA 0.889 55.783 54.840 0.090 0.000 0.880 106 L CB 0.143 42.315 42.059 0.189 0.000 1.195 106 L HN -0.017 nan 8.230 nan 0.000 0.492 107 V N -0.651 119.155 119.914 -0.179 0.000 2.548 107 V HA -0.193 3.927 4.120 0.000 0.000 0.249 107 V C 2.343 178.292 176.094 -0.241 0.000 1.055 107 V CA 2.048 64.193 62.300 -0.259 0.000 1.065 107 V CB -0.854 30.808 31.823 -0.268 0.000 0.681 107 V HN 0.432 nan 8.190 nan 0.000 0.462 108 T N 0.959 115.406 114.554 -0.179 0.000 2.674 108 T HA -0.144 4.206 4.350 0.000 0.000 0.265 108 T C 1.866 176.420 174.700 -0.244 0.000 1.039 108 T CA 1.681 63.673 62.100 -0.179 0.000 1.150 108 T CB -0.323 68.427 68.868 -0.197 0.000 0.864 108 T HN 0.325 nan 8.240 nan 0.000 0.427 109 L N 0.772 121.868 121.223 -0.211 0.000 2.201 109 L HA -0.005 4.335 4.340 0.000 0.000 0.212 109 L C 2.945 179.641 176.870 -0.291 0.000 1.105 109 L CA 0.988 55.732 54.840 -0.160 0.000 0.775 109 L CB -0.704 41.422 42.059 0.112 0.000 0.913 109 L HN 0.237 nan 8.230 nan 0.000 0.440 110 A N -0.037 122.375 122.820 -0.680 0.000 2.066 110 A HA 0.065 4.386 4.320 0.000 0.000 0.218 110 A C 2.472 179.728 177.584 -0.548 0.000 1.157 110 A CA 1.334 52.646 52.037 -1.210 0.000 0.670 110 A CB -0.313 17.781 19.000 -1.510 0.000 0.804 110 A HN 0.381 nan 8.150 nan 0.000 0.453 111 A N -1.118 121.493 122.820 -0.349 0.000 1.878 111 A HA -0.027 4.293 4.320 0.000 0.000 0.213 111 A C 1.971 179.387 177.584 -0.281 0.000 1.192 111 A CA 1.151 53.021 52.037 -0.278 0.000 0.619 111 A CB -0.669 18.185 19.000 -0.244 0.000 0.837 111 A HN 0.653 nan 8.150 nan 0.000 0.446 112 H N -1.177 117.708 119.070 -0.309 0.000 2.525 112 H HA 0.252 4.808 4.556 0.000 0.000 0.275 112 H C 0.109 175.354 175.328 -0.138 0.000 0.984 112 H CA 0.564 56.461 56.048 -0.252 0.000 1.264 112 H CB 0.310 29.816 29.762 -0.428 0.000 1.432 112 H HN 0.270 nan 8.280 nan 0.000 0.549 113 L N 2.839 124.065 121.223 0.006 0.000 2.999 113 L HA 0.175 4.515 4.340 0.000 0.000 0.263 113 L C -1.542 175.371 176.870 0.071 0.000 1.320 113 L CA -1.132 53.745 54.840 0.062 0.000 0.913 113 L CB 0.867 43.000 42.059 0.123 0.000 1.296 113 L HN -0.020 nan 8.230 nan 0.000 0.546 114 P HA -0.201 nan 4.420 nan 0.000 0.222 114 P C 1.194 178.545 177.300 0.086 0.000 1.142 114 P CA 1.250 64.367 63.100 0.028 0.000 0.788 114 P CB 0.500 32.185 31.700 -0.025 0.000 0.767 115 A N -0.106 122.760 122.820 0.078 0.000 2.044 115 A HA 0.012 4.332 4.320 0.000 0.000 0.213 115 A C 1.719 179.355 177.584 0.087 0.000 1.169 115 A CA 0.753 52.833 52.037 0.072 0.000 0.724 115 A CB -0.356 18.673 19.000 0.049 0.000 0.840 115 A HN 0.047 nan 8.150 nan 0.000 0.463 116 E N -1.446 118.822 120.200 0.113 0.000 2.476 116 E HA 0.238 4.588 4.350 0.000 0.000 0.196 116 E C -0.255 176.424 176.600 0.132 0.000 1.029 116 E CA -0.177 56.285 56.400 0.102 0.000 0.896 116 E CB -0.099 29.661 29.700 0.099 0.000 1.012 116 E HN 0.489 nan 8.360 nan 0.000 0.475 117 F N 2.047 122.008 119.950 0.019 0.000 2.899 117 F HA 0.145 4.673 4.527 0.000 0.000 0.308 117 F C 0.438 176.257 175.800 0.031 0.000 1.221 117 F CA -0.584 57.424 58.000 0.013 0.000 1.265 117 F CB -0.210 38.774 39.000 -0.027 0.000 1.253 117 F HN -0.189 nan 8.300 nan 0.000 0.534 118 T N -0.323 114.219 114.554 -0.019 0.000 2.856 118 T HA 0.172 4.523 4.350 0.000 0.000 0.306 118 T C -2.035 172.617 174.700 -0.080 0.000 1.062 118 T CA -1.583 60.513 62.100 -0.007 0.000 1.083 118 T CB 1.065 69.929 68.868 -0.006 0.000 0.984 118 T HN 0.238 nan 8.240 nan 0.000 0.542 119 P HA 0.336 nan 4.420 nan 0.000 0.228 119 P C -0.058 177.223 177.300 -0.032 0.000 1.748 119 P CA -0.282 62.828 63.100 0.016 0.000 0.909 119 P CB -0.382 31.355 31.700 0.061 0.000 1.882 120 A N -0.448 122.333 122.820 -0.065 0.000 1.998 120 A HA 0.107 4.427 4.320 0.000 0.000 0.180 120 A C 1.509 179.048 177.584 -0.074 0.000 1.858 120 A CA 0.235 52.237 52.037 -0.059 0.000 1.403 120 A CB -0.103 18.874 19.000 -0.038 0.000 1.550 120 A HN 0.048 nan 8.150 nan 0.000 0.385 121 V N 0.321 120.169 119.914 -0.109 0.000 2.951 121 V HA -0.114 4.006 4.120 0.000 0.000 0.255 121 V C 2.104 178.097 176.094 -0.169 0.000 1.088 121 V CA 1.956 64.184 62.300 -0.120 0.000 1.109 121 V CB -0.952 30.796 31.823 -0.125 0.000 0.724 121 V HN 0.791 nan 8.190 nan 0.000 0.471 122 H N 0.511 119.318 119.070 -0.438 0.000 2.395 122 H HA -0.056 4.500 4.556 0.000 0.000 0.299 122 H C 2.255 177.484 175.328 -0.166 0.000 1.070 122 H CA 1.107 56.857 56.048 -0.497 0.000 1.356 122 H CB 0.266 29.668 29.762 -0.601 0.000 1.401 122 H HN 0.412 nan 8.280 nan 0.000 0.524 123 A N 0.179 122.938 122.820 -0.102 0.000 1.930 123 A HA -0.117 4.203 4.320 0.000 0.000 0.217 123 A C 2.525 180.094 177.584 -0.026 0.000 1.175 123 A CA 1.499 53.467 52.037 -0.115 0.000 0.627 123 A CB -0.535 18.399 19.000 -0.109 0.000 0.815 123 A HN 0.459 nan 8.150 nan 0.000 0.443 124 S N 0.124 115.816 115.700 -0.014 0.000 2.355 124 S HA -0.068 4.402 4.470 0.000 0.000 0.222 124 S C 1.814 176.458 174.600 0.074 0.000 1.031 124 S CA 1.373 59.584 58.200 0.017 0.000 0.993 124 S CB -0.491 62.703 63.200 -0.011 0.000 0.859 124 S HN 0.492 nan 8.310 nan 0.000 0.453 125 L N 1.514 122.781 121.223 0.074 0.000 2.079 125 L HA -0.168 4.172 4.340 0.000 0.000 0.210 125 L C 2.450 179.447 176.870 0.210 0.000 1.081 125 L CA 1.227 56.156 54.840 0.149 0.000 0.752 125 L CB -0.529 41.625 42.059 0.159 0.000 0.896 125 L HN 0.276 nan 8.230 nan 0.000 0.433 126 D N 0.339 120.841 120.400 0.171 0.000 2.097 126 D HA -0.163 4.477 4.640 0.000 0.000 0.197 126 D C 2.132 178.488 176.300 0.093 0.000 0.984 126 D CA 1.186 55.272 54.000 0.142 0.000 0.826 126 D CB 0.177 41.028 40.800 0.085 0.000 0.973 126 D HN 0.254 nan 8.370 nan 0.000 0.460 127 K N -0.490 119.955 120.400 0.075 0.000 2.211 127 K HA -0.124 4.196 4.320 0.000 0.000 0.203 127 K C 2.019 178.665 176.600 0.077 0.000 1.050 127 K CA 0.419 56.736 56.287 0.050 0.000 0.945 127 K CB -0.118 32.406 32.500 0.039 0.000 0.732 127 K HN 0.128 nan 8.250 nan 0.000 0.451 128 F N 1.662 121.598 119.950 -0.023 0.000 2.074 128 F HA -0.107 4.420 4.527 0.000 0.000 0.293 128 F C 1.650 177.423 175.800 -0.045 0.000 1.116 128 F CA 1.300 59.275 58.000 -0.042 0.000 1.212 128 F CB -0.302 38.664 39.000 -0.055 0.000 0.998 128 F HN -0.172 nan 8.300 nan 0.000 0.471 129 L N 0.163 121.350 121.223 -0.060 0.000 2.353 129 L HA -0.125 4.216 4.340 0.000 0.000 0.220 129 L C 2.572 179.352 176.870 -0.150 0.000 1.133 129 L CA 0.855 55.595 54.840 -0.167 0.000 0.798 129 L CB -1.212 40.872 42.059 0.040 0.000 0.922 129 L HN 0.298 nan 8.230 nan 0.000 0.445 130 A N -0.739 122.021 122.820 -0.099 0.000 1.970 130 A HA -0.082 4.238 4.320 0.000 0.000 0.216 130 A C 2.468 179.963 177.584 -0.149 0.000 1.170 130 A CA 1.421 53.403 52.037 -0.091 0.000 0.645 130 A CB -0.284 18.685 19.000 -0.051 0.000 0.816 130 A HN 0.326 nan 8.150 nan 0.000 0.447 131 S N -0.567 115.018 115.700 -0.192 0.000 2.461 131 S HA -0.028 4.442 4.470 0.000 0.000 0.228 131 S C 1.694 176.130 174.600 -0.273 0.000 1.005 131 S CA 1.088 59.163 58.200 -0.208 0.000 0.942 131 S CB -0.007 63.083 63.200 -0.182 0.000 0.776 131 S HN 0.320 nan 8.310 nan 0.000 0.514 132 V N 1.124 120.820 119.914 -0.363 0.000 2.446 132 V HA -0.039 4.081 4.120 0.000 0.000 0.244 132 V C 2.295 178.259 176.094 -0.216 0.000 1.039 132 V CA 1.423 63.524 62.300 -0.332 0.000 1.045 132 V CB -0.579 30.986 31.823 -0.430 0.000 0.681 132 V HN 0.393 nan 8.190 nan 0.000 0.459 133 S N -0.067 115.524 115.700 -0.182 0.000 2.382 133 S HA -0.192 4.278 4.470 0.000 0.000 0.228 133 S C 2.072 176.448 174.600 -0.374 0.000 1.027 133 S CA 1.932 60.012 58.200 -0.200 0.000 0.991 133 S CB -0.369 62.778 63.200 -0.090 0.000 0.823 133 S HN 0.654 nan 8.310 nan 0.000 0.469 134 T N 1.890 116.279 114.554 -0.275 0.000 2.833 134 T HA -0.043 4.307 4.350 0.000 0.000 0.269 134 T C 1.861 176.417 174.700 -0.239 0.000 1.054 134 T CA 1.064 63.009 62.100 -0.258 0.000 1.135 134 T CB -0.275 68.485 68.868 -0.181 0.000 0.869 134 T HN 0.195 nan 8.240 nan 0.000 0.466 135 V N 1.211 121.001 119.914 -0.207 0.000 2.407 135 V HA 0.007 4.127 4.120 0.000 0.000 0.245 135 V C 2.409 178.413 176.094 -0.149 0.000 1.041 135 V CA 1.163 63.371 62.300 -0.154 0.000 1.040 135 V CB -0.527 31.219 31.823 -0.128 0.000 0.671 135 V HN 0.441 nan 8.190 nan 0.000 0.455 136 L N 0.698 121.808 121.223 -0.189 0.000 2.141 136 L HA -0.107 4.233 4.340 0.000 0.000 0.209 136 L C 2.400 179.143 176.870 -0.211 0.000 1.094 136 L CA 1.913 56.670 54.840 -0.137 0.000 0.763 136 L CB -0.919 41.090 42.059 -0.082 0.000 0.908 136 L HN 0.538 nan 8.230 nan 0.000 0.437 137 T N -4.934 109.295 114.554 -0.541 0.000 3.107 137 T HA 0.009 4.359 4.350 0.000 0.000 0.249 137 T C 1.845 176.342 174.700 -0.339 0.000 1.096 137 T CA 0.556 62.166 62.100 -0.817 0.000 1.012 137 T CB 0.463 68.617 68.868 -1.191 0.000 0.977 137 T HN 0.108 nan 8.240 nan 0.000 0.527 138 S N 2.638 118.240 115.700 -0.163 0.000 2.369 138 S HA -0.163 4.307 4.470 0.000 0.000 0.225 138 S C 1.533 176.153 174.600 0.035 0.000 1.043 138 S CA 1.215 59.374 58.200 -0.067 0.000 1.074 138 S CB -0.276 62.890 63.200 -0.056 0.000 0.962 138 S HN 0.712 nan 8.310 nan 0.000 0.433 139 K N 0.174 120.638 120.400 0.107 0.000 2.778 139 K HA 0.139 4.459 4.320 0.000 0.000 0.238 139 K C -0.253 176.506 176.600 0.265 0.000 1.233 139 K CA -0.341 56.039 56.287 0.155 0.000 1.195 139 K CB -0.248 32.328 32.500 0.126 0.000 1.743 139 K HN 0.353 nan 8.250 nan 0.000 0.418 140 Y N 1.904 122.221 120.300 0.028 0.000 2.314 140 Y HA 0.013 4.563 4.550 0.000 0.000 0.294 140 Y C 1.166 177.107 175.900 0.069 0.000 1.119 140 Y CA 0.610 58.743 58.100 0.054 0.000 1.179 140 Y CB 0.432 38.888 38.460 -0.007 0.000 1.025 140 Y HN 0.436 nan 8.280 nan 0.000 0.541 141 R N 0.000 120.606 120.500 0.177 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.155 56.100 0.092 0.000 0.921 141 R CB 0.000 30.351 30.300 0.085 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535