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 3cn7_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEPLILDAPN ADACIIWLHG LGADRTDFKP VAEALQMVLP STRFILPQAP DATA SEQUENCE SQAVTVNGGW VMPSWYDILA FSPARAIDED QLNASADQVI ALIDEQRAKG DATA SEQUENCE IAAERIILAG FSQGGAVVLH TAFRRYAQPL GGVLALSTYA PTFDDLALDE DATA SEQUENCE RHKRIPVLHL HGSQDDVVDP ALGRAAHDAL QAQGVEVGWH DYPMGHEVSL DATA SEQUENCE EEIHDIGAWL RKRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.222 58.200 0.036 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 E N 1.697 121.931 120.200 0.056 0.000 2.242 3 E HA 0.530 4.880 4.350 0.000 0.000 0.275 3 E C -2.632 174.019 176.600 0.085 0.000 1.002 3 E CA -2.036 54.404 56.400 0.066 0.000 0.841 3 E CB 0.987 30.718 29.700 0.052 0.000 1.109 3 E HN 0.343 nan 8.360 nan 0.000 0.394 4 P HA 0.028 nan 4.420 nan 0.000 0.267 4 P C -0.389 176.972 177.300 0.101 0.000 1.209 4 P CA -0.416 62.755 63.100 0.119 0.000 0.763 4 P CB 0.265 32.031 31.700 0.111 0.000 0.816 5 L N 5.346 126.637 121.223 0.113 0.000 2.380 5 L HA 0.395 4.735 4.340 0.000 0.000 0.273 5 L C -0.764 176.167 176.870 0.101 0.000 1.138 5 L CA 0.151 55.046 54.840 0.091 0.000 0.832 5 L CB -0.192 41.919 42.059 0.087 0.000 1.124 5 L HN 0.266 nan 8.230 nan 0.000 0.454 6 I N 5.562 126.182 120.570 0.083 0.000 2.608 6 I HA 0.334 4.504 4.170 0.000 0.000 0.295 6 I C -0.837 175.333 176.117 0.088 0.000 1.049 6 I CA -0.632 60.725 61.300 0.095 0.000 1.063 6 I CB 2.011 40.058 38.000 0.078 0.000 1.248 6 I HN 0.480 nan 8.210 nan 0.000 0.424 7 L N 4.819 126.115 121.223 0.123 0.000 2.408 7 L HA 0.365 4.705 4.340 0.000 0.000 0.257 7 L C -0.427 176.520 176.870 0.129 0.000 1.053 7 L CA -0.471 54.431 54.840 0.103 0.000 0.922 7 L CB 0.775 42.888 42.059 0.089 0.000 1.261 7 L HN 0.554 nan 8.230 nan 0.000 0.458 8 D N 2.225 122.677 120.400 0.086 0.000 2.360 8 D HA 0.536 5.176 4.640 0.000 0.000 0.242 8 D C -0.345 176.002 176.300 0.078 0.000 1.184 8 D CA 0.188 54.236 54.000 0.080 0.000 0.930 8 D CB 1.928 42.760 40.800 0.053 0.000 1.161 8 D HN 0.528 nan 8.370 nan 0.000 0.447 9 A N 2.015 124.879 122.820 0.074 0.000 2.427 9 A HA 0.511 4.832 4.320 0.000 0.000 0.298 9 A C -2.628 174.983 177.584 0.045 0.000 1.036 9 A CA -1.268 50.808 52.037 0.066 0.000 0.701 9 A CB 1.748 20.804 19.000 0.093 0.000 1.250 9 A HN 0.406 nan 8.150 nan 0.000 0.412 10 P HA -0.028 nan 4.420 nan 0.000 0.262 10 P C -0.459 176.855 177.300 0.024 0.000 1.182 10 P CA 0.390 63.505 63.100 0.025 0.000 0.761 10 P CB 0.226 31.938 31.700 0.020 0.000 0.795 11 N N -0.575 118.137 118.700 0.019 0.000 2.667 11 N HA -0.186 4.554 4.740 0.000 0.000 0.263 11 N C 0.192 175.712 175.510 0.018 0.000 1.038 11 N CA 1.005 54.064 53.050 0.016 0.000 0.749 11 N CB -1.244 37.251 38.487 0.013 0.000 0.892 11 N HN 0.672 nan 8.380 nan 0.000 0.546 12 A N 1.174 124.006 122.820 0.020 0.000 2.498 12 A HA 0.209 4.529 4.320 0.000 0.000 0.239 12 A C 1.198 178.788 177.584 0.009 0.000 1.068 12 A CA 0.539 52.589 52.037 0.020 0.000 0.766 12 A CB 0.329 19.342 19.000 0.022 0.000 1.003 12 A HN 0.496 nan 8.150 nan 0.000 0.497 13 D N -0.293 120.110 120.400 0.005 0.000 2.563 13 D HA 0.441 5.081 4.640 0.000 0.000 0.256 13 D C -0.181 176.110 176.300 -0.015 0.000 1.400 13 D CA 0.740 54.737 54.000 -0.004 0.000 0.800 13 D CB -0.167 40.632 40.800 -0.002 0.000 1.145 13 D HN 0.850 nan 8.370 nan 0.000 0.501 14 A N -0.531 122.277 122.820 -0.020 0.000 2.612 14 A HA 0.649 4.970 4.320 0.000 0.000 0.293 14 A C -1.782 175.758 177.584 -0.073 0.000 1.075 14 A CA -0.620 51.390 52.037 -0.046 0.000 0.680 14 A CB 1.786 20.761 19.000 -0.041 0.000 1.279 14 A HN 0.282 nan 8.150 nan 0.000 0.411 15 C N 1.094 120.322 119.300 -0.120 0.000 2.782 15 C HA 0.755 5.215 4.460 0.000 0.000 0.328 15 C C -1.464 173.368 174.990 -0.264 0.000 1.145 15 C CA -0.401 58.511 59.018 -0.177 0.000 1.358 15 C CB 0.272 27.945 27.740 -0.111 0.000 1.841 15 C HN 0.698 nan 8.230 nan 0.000 0.477 16 I N 6.115 126.418 120.570 -0.445 0.000 2.410 16 I HA 0.433 4.603 4.170 0.000 0.000 0.286 16 I C -0.542 175.430 176.117 -0.242 0.000 1.009 16 I CA -0.326 60.706 61.300 -0.447 0.000 1.111 16 I CB 1.445 38.930 38.000 -0.858 0.000 1.262 16 I HN 0.503 nan 8.210 nan 0.000 0.443 17 I N 6.107 126.598 120.570 -0.131 0.000 2.306 17 I HA 0.213 4.383 4.170 0.000 0.000 0.288 17 I C -0.648 175.467 176.117 -0.003 0.000 1.036 17 I CA -0.306 60.970 61.300 -0.040 0.000 1.221 17 I CB 0.833 38.771 38.000 -0.103 0.000 1.385 17 I HN 0.505 nan 8.210 nan 0.000 0.472 18 W N 7.964 129.225 121.300 -0.064 0.000 2.391 18 W HA 0.502 5.163 4.660 0.000 0.000 0.311 18 W C -1.559 174.915 176.519 -0.075 0.000 1.087 18 W CA -0.743 56.544 57.345 -0.096 0.000 1.209 18 W CB 1.631 31.067 29.460 -0.039 0.000 1.273 18 W HN 0.211 nan 8.180 nan 0.000 0.482 19 L N 5.005 126.260 121.223 0.053 0.000 2.334 19 L HA 0.266 4.606 4.340 0.000 0.000 0.276 19 L C 0.606 177.639 176.870 0.272 0.000 1.014 19 L CA -0.669 54.206 54.840 0.058 0.000 0.815 19 L CB 1.308 43.099 42.059 -0.447 0.000 1.268 19 L HN 0.476 nan 8.230 nan 0.000 0.428 20 H N 0.022 119.463 119.070 0.619 0.000 2.408 20 H HA 0.733 5.289 4.556 0.000 0.000 0.345 20 H C 0.482 176.229 175.328 0.698 0.000 1.547 20 H CA -0.504 55.951 56.048 0.678 0.000 1.447 20 H CB 0.036 30.125 29.762 0.544 0.000 1.686 20 H HN 0.601 nan 8.280 nan 0.000 0.625 21 G N -0.728 108.613 108.800 0.903 0.000 2.563 21 G HA2 0.313 4.274 3.960 0.000 0.000 0.283 21 G HA3 0.313 4.274 3.960 0.000 0.000 0.283 21 G C -0.733 174.520 174.900 0.587 0.000 1.309 21 G CA -0.771 44.766 45.100 0.729 0.000 1.022 21 G HN 0.694 nan 8.290 nan 0.000 0.501 22 L N 0.695 122.143 121.223 0.376 0.000 2.513 22 L HA 0.451 4.791 4.340 0.000 0.000 0.272 22 L C 1.215 178.199 176.870 0.190 0.000 1.187 22 L CA 1.277 56.242 54.840 0.209 0.000 0.895 22 L CB 0.127 42.262 42.059 0.126 0.000 1.147 22 L HN 1.435 nan 8.230 nan 0.000 0.483 23 G N 3.869 112.736 108.800 0.111 0.000 2.370 23 G HA2 0.171 4.131 3.960 0.000 0.000 0.295 23 G HA3 0.171 4.131 3.960 0.000 0.000 0.295 23 G C -0.066 174.848 174.900 0.023 0.000 1.045 23 G CA 0.314 45.449 45.100 0.059 0.000 1.199 23 G HN 1.399 nan 8.290 nan 0.000 0.513 24 A N -0.141 122.603 122.820 -0.126 0.000 2.594 24 A HA 0.799 5.119 4.320 0.000 0.000 0.291 24 A C -0.596 176.661 177.584 -0.544 0.000 1.105 24 A CA -0.144 51.759 52.037 -0.223 0.000 0.694 24 A CB 1.482 20.470 19.000 -0.020 0.000 1.291 24 A HN 0.540 nan 8.150 nan 0.000 0.410 25 D N -0.178 120.044 120.400 -0.296 0.000 2.210 25 D HA 0.357 4.998 4.640 0.000 0.000 0.249 25 D C 1.658 177.882 176.300 -0.128 0.000 1.078 25 D CA -0.302 53.563 54.000 -0.226 0.000 0.875 25 D CB 1.056 41.789 40.800 -0.111 0.000 1.175 25 D HN 0.517 nan 8.370 nan 0.000 0.440 26 R N 1.222 121.713 120.500 -0.014 0.000 2.185 26 R HA -0.205 4.135 4.340 0.000 0.000 0.247 26 R C 1.236 177.616 176.300 0.132 0.000 1.159 26 R CA 1.878 58.090 56.100 0.187 0.000 0.988 26 R CB -1.251 29.155 30.300 0.177 0.000 0.871 26 R HN 0.495 nan 8.270 nan 0.000 0.458 27 T N -2.489 112.087 114.554 0.037 0.000 3.118 27 T HA -0.053 4.297 4.350 0.000 0.000 0.260 27 T C 1.163 175.834 174.700 -0.048 0.000 1.139 27 T CA 0.949 63.047 62.100 -0.004 0.000 1.085 27 T CB 0.001 68.849 68.868 -0.034 0.000 0.934 27 T HN 0.162 nan 8.240 nan 0.000 0.518 28 D N 0.941 121.320 120.400 -0.034 0.000 2.123 28 D HA -0.054 4.586 4.640 0.000 0.000 0.196 28 D C 0.722 176.798 176.300 -0.373 0.000 0.992 28 D CA 0.969 54.868 54.000 -0.168 0.000 0.833 28 D CB -0.319 40.421 40.800 -0.101 0.000 0.954 28 D HN 0.550 nan 8.370 nan 0.000 0.455 29 F N -0.170 119.683 119.950 -0.162 0.000 2.641 29 F HA 0.265 4.793 4.527 0.000 0.000 0.302 29 F C 1.849 177.438 175.800 -0.351 0.000 1.098 29 F CA -0.278 57.510 58.000 -0.354 0.000 1.318 29 F CB 0.220 38.834 39.000 -0.642 0.000 1.035 29 F HN -0.192 nan 8.300 nan 0.000 0.551 30 K N 1.408 121.734 120.400 -0.123 0.000 2.032 30 K HA -0.156 4.164 4.320 0.000 0.000 0.209 30 K C -0.862 175.625 176.600 -0.189 0.000 1.048 30 K CA 1.784 57.994 56.287 -0.128 0.000 0.927 30 K CB -0.942 31.505 32.500 -0.088 0.000 0.712 30 K HN 0.085 nan 8.250 nan 0.000 0.441 31 P HA -0.150 nan 4.420 nan 0.000 0.216 31 P C 1.257 178.422 177.300 -0.225 0.000 1.150 31 P CA 1.027 64.011 63.100 -0.194 0.000 0.837 31 P CB 0.116 31.701 31.700 -0.192 0.000 0.786 32 V N -0.109 119.643 119.914 -0.270 0.000 2.379 32 V HA -0.201 3.919 4.120 0.000 0.000 0.245 32 V C 2.435 178.283 176.094 -0.410 0.000 1.044 32 V CA 2.021 64.147 62.300 -0.290 0.000 1.036 32 V CB -1.678 29.977 31.823 -0.279 0.000 0.664 32 V HN 0.087 nan 8.190 nan 0.000 0.453 33 A N 0.129 122.650 122.820 -0.498 0.000 1.859 33 A HA -0.303 4.017 4.320 0.000 0.000 0.217 33 A C 2.140 179.275 177.584 -0.749 0.000 1.198 33 A CA 2.217 53.781 52.037 -0.789 0.000 0.629 33 A CB -0.688 18.029 19.000 -0.472 0.000 0.830 33 A HN 0.613 nan 8.150 nan 0.000 0.446 34 E N -0.398 119.555 120.200 -0.413 0.000 2.130 34 E HA -0.196 4.155 4.350 0.000 0.000 0.196 34 E C 2.274 178.731 176.600 -0.238 0.000 0.998 34 E CA 1.094 57.328 56.400 -0.276 0.000 0.806 34 E CB -0.324 29.271 29.700 -0.176 0.000 0.738 34 E HN 0.649 nan 8.360 nan 0.000 0.459 35 A N 1.229 123.911 122.820 -0.230 0.000 1.840 35 A HA -0.114 4.206 4.320 0.000 0.000 0.214 35 A C 2.197 179.692 177.584 -0.148 0.000 1.198 35 A CA 0.882 52.826 52.037 -0.155 0.000 0.608 35 A CB -0.716 18.212 19.000 -0.121 0.000 0.839 35 A HN 0.132 nan 8.150 nan 0.000 0.443 36 L N -0.531 120.577 121.223 -0.193 0.000 2.187 36 L HA -0.249 4.092 4.340 0.000 0.000 0.213 36 L C 2.773 179.609 176.870 -0.056 0.000 1.100 36 L CA 1.654 56.445 54.840 -0.081 0.000 0.765 36 L CB -0.382 41.682 42.059 0.008 0.000 0.904 36 L HN 0.616 nan 8.230 nan 0.000 0.437 37 Q N -0.224 119.440 119.800 -0.227 0.000 2.369 37 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 37 Q C 2.211 178.206 176.000 -0.008 0.000 0.963 37 Q CA 0.838 56.602 55.803 -0.066 0.000 0.894 37 Q CB 0.163 28.807 28.738 -0.157 0.000 0.965 37 Q HN 0.540 nan 8.270 nan 0.000 0.475 38 M N -0.669 118.906 119.600 -0.041 0.000 2.288 38 M HA -0.059 4.421 4.480 0.000 0.000 0.266 38 M C 2.135 178.436 176.300 0.002 0.000 1.072 38 M CA 0.838 56.125 55.300 -0.022 0.000 1.132 38 M CB 0.018 32.593 32.600 -0.041 0.000 1.386 38 M HN 0.246 nan 8.290 nan 0.000 0.432 39 V N -0.085 119.839 119.914 0.016 0.000 2.878 39 V HA 0.109 4.229 4.120 0.000 0.000 0.250 39 V C 0.810 176.942 176.094 0.064 0.000 1.075 39 V CA 0.807 63.127 62.300 0.033 0.000 1.096 39 V CB 0.079 31.926 31.823 0.039 0.000 0.724 39 V HN 0.382 nan 8.190 nan 0.000 0.467 40 L N 2.330 123.611 121.223 0.098 0.000 2.457 40 L HA 0.446 4.786 4.340 0.000 0.000 0.252 40 L C -1.870 175.079 176.870 0.131 0.000 1.132 40 L CA -1.128 53.790 54.840 0.129 0.000 0.938 40 L CB 1.741 43.926 42.059 0.209 0.000 1.246 40 L HN 0.107 nan 8.230 nan 0.000 0.476 41 P HA -0.059 nan 4.420 nan 0.000 0.236 41 P C 0.978 178.320 177.300 0.070 0.000 1.177 41 P CA 0.623 63.763 63.100 0.066 0.000 0.773 41 P CB 0.451 32.174 31.700 0.037 0.000 0.878 42 S N -2.490 113.252 115.700 0.070 0.000 2.557 42 S HA 0.142 4.612 4.470 0.000 0.000 0.223 42 S C 0.622 175.260 174.600 0.064 0.000 0.969 42 S CA -0.263 57.970 58.200 0.055 0.000 0.927 42 S CB -0.800 62.420 63.200 0.034 0.000 0.806 42 S HN -0.078 nan 8.310 nan 0.000 0.489 43 T N 3.116 117.736 114.554 0.110 0.000 2.767 43 T HA 0.416 4.766 4.350 0.000 0.000 0.284 43 T C -0.248 174.553 174.700 0.168 0.000 0.973 43 T CA -0.633 61.526 62.100 0.098 0.000 0.996 43 T CB 1.480 70.415 68.868 0.112 0.000 0.927 43 T HN 0.408 nan 8.240 nan 0.000 0.456 44 R N 2.254 122.788 120.500 0.057 0.000 2.531 44 R HA 0.484 4.824 4.340 0.000 0.000 0.273 44 R C -1.366 174.945 176.300 0.019 0.000 1.070 44 R CA -0.340 55.824 56.100 0.106 0.000 1.112 44 R CB 0.448 30.772 30.300 0.040 0.000 1.049 44 R HN 0.454 nan 8.270 nan 0.000 0.508 45 F N 3.939 123.920 119.950 0.052 0.000 2.507 45 F HA 0.462 4.989 4.527 0.000 0.000 0.328 45 F C -0.251 175.592 175.800 0.073 0.000 1.136 45 F CA -0.606 57.438 58.000 0.074 0.000 0.930 45 F CB 1.738 40.778 39.000 0.066 0.000 1.166 45 F HN 0.279 nan 8.300 nan 0.000 0.436 46 I N 5.620 126.289 120.570 0.165 0.000 2.382 46 I HA 0.306 4.477 4.170 0.000 0.000 0.285 46 I C -0.888 175.348 176.117 0.198 0.000 1.007 46 I CA -0.490 60.898 61.300 0.147 0.000 1.142 46 I CB 1.278 39.319 38.000 0.069 0.000 1.289 46 I HN 0.374 nan 8.210 nan 0.000 0.453 47 L N 8.662 130.017 121.223 0.221 0.000 2.360 47 L HA 0.401 4.741 4.340 0.000 0.000 0.265 47 L C -2.168 174.864 176.870 0.270 0.000 1.066 47 L CA -1.693 53.309 54.840 0.270 0.000 0.929 47 L CB 0.271 42.487 42.059 0.262 0.000 1.306 47 L HN 0.265 nan 8.230 nan 0.000 0.434 48 P HA -0.010 nan 4.420 nan 0.000 0.271 48 P C -0.864 176.700 177.300 0.440 0.000 1.244 48 P CA -0.337 62.951 63.100 0.313 0.000 0.793 48 P CB 0.988 32.872 31.700 0.306 0.000 0.984 49 Q N 0.407 120.422 119.800 0.358 0.000 2.341 49 Q HA 0.546 4.886 4.340 0.000 0.000 0.268 49 Q C -0.914 175.125 176.000 0.066 0.000 1.013 49 Q CA -0.763 55.226 55.803 0.310 0.000 0.798 49 Q CB 0.877 29.703 28.738 0.146 0.000 1.253 49 Q HN 0.548 nan 8.270 nan 0.000 0.457 50 A N 6.512 129.175 122.820 -0.262 0.000 2.498 50 A HA 0.445 4.765 4.320 0.000 0.000 0.239 50 A C -2.108 175.230 177.584 -0.409 0.000 1.068 50 A CA -0.751 50.564 52.037 -1.204 0.000 0.766 50 A CB -0.422 17.425 19.000 -1.921 0.000 1.003 50 A HN 0.760 nan 8.150 nan 0.000 0.497 51 P HA 0.151 nan 4.420 nan 0.000 0.275 51 P C -0.368 176.863 177.300 -0.115 0.000 1.266 51 P CA -0.361 62.668 63.100 -0.118 0.000 0.793 51 P CB 0.615 32.287 31.700 -0.047 0.000 1.074 52 S N 0.440 116.105 115.700 -0.058 0.000 2.430 52 S HA 0.271 4.741 4.470 0.000 0.000 0.289 52 S C 0.003 174.593 174.600 -0.016 0.000 1.143 52 S CA -0.229 57.948 58.200 -0.037 0.000 1.067 52 S CB -0.052 63.136 63.200 -0.021 0.000 0.964 52 S HN 0.329 nan 8.310 nan 0.000 0.485 53 Q N 1.052 120.846 119.800 -0.010 0.000 2.495 53 Q HA 0.678 5.018 4.340 0.000 0.000 0.287 53 Q C -0.851 175.168 176.000 0.031 0.000 1.078 53 Q CA -0.958 54.852 55.803 0.011 0.000 0.793 53 Q CB 2.001 30.745 28.738 0.010 0.000 1.459 53 Q HN 0.717 nan 8.270 nan 0.000 0.422 54 A N 0.883 123.728 122.820 0.041 0.000 2.401 54 A HA 0.434 4.754 4.320 0.000 0.000 0.259 54 A C -0.451 177.156 177.584 0.039 0.000 1.103 54 A CA -0.264 51.807 52.037 0.058 0.000 0.789 54 A CB 0.351 19.383 19.000 0.053 0.000 1.035 54 A HN 0.396 nan 8.150 nan 0.000 0.491 55 V N 4.250 124.185 119.914 0.035 0.000 2.275 55 V HA 0.106 4.226 4.120 0.000 0.000 0.272 55 V C 1.345 177.402 176.094 -0.062 0.000 1.028 55 V CA 0.062 62.352 62.300 -0.017 0.000 0.810 55 V CB 0.007 31.810 31.823 -0.034 0.000 1.043 55 V HN 1.126 nan 8.190 nan 0.000 0.453 56 T N 3.316 117.838 114.554 -0.053 0.000 2.564 56 T HA -0.267 4.083 4.350 0.000 0.000 0.264 56 T C 1.912 176.515 174.700 -0.161 0.000 1.100 56 T CA 2.457 64.508 62.100 -0.081 0.000 1.171 56 T CB -0.120 68.708 68.868 -0.067 0.000 0.863 56 T HN 0.429 nan 8.240 nan 0.000 0.430 57 V N 1.778 121.545 119.914 -0.245 0.000 2.982 57 V HA -0.101 4.019 4.120 0.000 0.000 0.265 57 V C 0.822 176.699 176.094 -0.361 0.000 1.122 57 V CA 1.536 63.571 62.300 -0.442 0.000 1.143 57 V CB -0.729 30.651 31.823 -0.738 0.000 0.726 57 V HN 0.508 nan 8.190 nan 0.000 0.507 58 N N -0.594 117.931 118.700 -0.291 0.000 2.699 58 N HA 0.422 5.162 4.740 0.000 0.000 0.317 58 N C 0.952 176.171 175.510 -0.484 0.000 1.661 58 N CA 0.357 53.148 53.050 -0.432 0.000 0.979 58 N CB 0.931 39.124 38.487 -0.490 0.000 1.329 58 N HN 0.438 nan 8.380 nan 0.000 0.497 59 G N 0.956 109.606 108.800 -0.249 0.000 5.306 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.318 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.318 59 G C 0.629 175.521 174.900 -0.013 0.000 1.413 59 G CA 0.309 45.357 45.100 -0.087 0.000 0.981 59 G HN 0.603 nan 8.290 nan 0.000 0.788 60 G N -2.319 106.523 108.800 0.069 0.000 4.731 60 G HA2 0.333 4.294 3.960 0.000 0.000 0.219 60 G HA3 0.333 4.294 3.960 0.000 0.000 0.219 60 G C 0.002 175.040 174.900 0.230 0.000 0.668 60 G CA 0.369 45.533 45.100 0.107 0.000 0.964 60 G HN 0.641 nan 8.290 nan 0.000 0.679 61 W N 0.845 122.143 121.300 -0.002 0.000 2.274 61 W HA 0.403 5.063 4.660 0.000 0.000 0.345 61 W C 0.449 176.963 176.519 -0.008 0.000 1.265 61 W CA -0.579 56.765 57.345 -0.002 0.000 1.293 61 W CB 0.409 29.870 29.460 0.003 0.000 1.175 61 W HN -0.052 nan 8.180 nan 0.000 0.577 62 V N 6.195 126.236 119.914 0.212 0.000 2.350 62 V HA 0.451 4.571 4.120 0.000 0.000 0.276 62 V C 0.466 176.621 176.094 0.101 0.000 1.028 62 V CA -0.699 61.668 62.300 0.111 0.000 0.860 62 V CB 0.291 32.146 31.823 0.054 0.000 0.990 62 V HN 0.519 nan 8.190 nan 0.000 0.453 63 M N 4.696 124.345 119.600 0.083 0.000 2.843 63 M HA 0.717 5.197 4.480 0.000 0.000 0.273 63 M C -3.172 173.124 176.300 -0.008 0.000 1.286 63 M CA -2.320 53.014 55.300 0.056 0.000 0.807 63 M CB 2.152 34.823 32.600 0.118 0.000 1.684 63 M HN 0.120 nan 8.290 nan 0.000 0.458 64 P HA 0.238 nan 4.420 nan 0.000 0.270 64 P C -1.146 176.065 177.300 -0.148 0.000 1.242 64 P CA 0.404 63.438 63.100 -0.110 0.000 0.768 64 P CB 0.755 32.385 31.700 -0.117 0.000 0.820 65 S N 2.282 117.837 115.700 -0.242 0.000 2.540 65 S HA 0.406 4.876 4.470 0.000 0.000 0.275 65 S C -0.168 174.229 174.600 -0.337 0.000 1.123 65 S CA -0.567 57.484 58.200 -0.248 0.000 0.907 65 S CB 0.572 63.709 63.200 -0.104 0.000 1.081 65 S HN 0.364 nan 8.310 nan 0.000 0.476 66 W N 2.538 123.771 121.300 -0.112 0.000 2.539 66 W HA 0.261 4.921 4.660 0.000 0.000 0.281 66 W C 0.058 176.616 176.519 0.066 0.000 1.220 66 W CA -0.232 57.085 57.345 -0.047 0.000 1.332 66 W CB 0.259 29.671 29.460 -0.081 0.000 1.095 66 W HN 0.735 nan 8.180 nan 0.000 0.571 67 Y N -2.050 118.389 120.300 0.232 0.000 2.552 67 Y HA 0.423 4.974 4.550 0.000 0.000 0.337 67 Y C -1.211 174.745 175.900 0.094 0.000 1.094 67 Y CA -2.561 55.622 58.100 0.138 0.000 1.028 67 Y CB 0.260 38.788 38.460 0.114 0.000 1.321 67 Y HN -0.331 nan 8.280 nan 0.000 0.456 68 D N 2.116 122.666 120.400 0.250 0.000 2.389 68 D HA 0.311 4.951 4.640 0.000 0.000 0.247 68 D C -0.709 175.715 176.300 0.208 0.000 1.128 68 D CA 0.179 54.267 54.000 0.147 0.000 0.884 68 D CB 0.735 41.589 40.800 0.089 0.000 1.194 68 D HN 0.630 nan 8.370 nan 0.000 0.441 69 I N 5.021 125.658 120.570 0.112 0.000 2.330 69 I HA 0.057 4.227 4.170 0.000 0.000 0.286 69 I C 0.571 176.663 176.117 -0.043 0.000 1.025 69 I CA -0.590 60.765 61.300 0.092 0.000 1.197 69 I CB 1.317 39.352 38.000 0.058 0.000 1.358 69 I HN 0.393 nan 8.210 nan 0.000 0.467 70 L N 6.441 127.645 121.223 -0.033 0.000 2.554 70 L HA 0.339 4.679 4.340 0.000 0.000 0.226 70 L C 0.723 177.498 176.870 -0.158 0.000 1.137 70 L CA 0.434 55.224 54.840 -0.082 0.000 0.863 70 L CB -0.414 41.622 42.059 -0.038 0.000 0.985 70 L HN 0.717 nan 8.230 nan 0.000 0.451 71 A N -2.691 120.006 122.820 -0.204 0.000 2.585 71 A HA 0.417 4.737 4.320 0.000 0.000 0.299 71 A C -0.148 177.302 177.584 -0.222 0.000 1.047 71 A CA -0.723 51.146 52.037 -0.280 0.000 0.723 71 A CB -0.225 18.700 19.000 -0.125 0.000 1.275 71 A HN -0.036 nan 8.150 nan 0.000 0.408 72 F N 0.982 120.911 119.950 -0.035 0.000 2.307 72 F HA 0.115 4.642 4.527 0.000 0.000 0.301 72 F C 1.498 177.265 175.800 -0.056 0.000 1.076 72 F CA 2.029 59.995 58.000 -0.055 0.000 1.383 72 F CB 0.130 39.092 39.000 -0.063 0.000 1.055 72 F HN 0.493 nan 8.300 nan 0.000 0.526 73 S N -1.520 114.239 115.700 0.098 0.000 2.536 73 S HA 0.547 5.018 4.470 0.000 0.000 0.271 73 S C -2.403 172.211 174.600 0.023 0.000 1.134 73 S CA -1.227 57.004 58.200 0.051 0.000 0.897 73 S CB 1.276 64.507 63.200 0.053 0.000 1.094 73 S HN -0.269 nan 8.310 nan 0.000 0.473 74 P HA 0.508 nan 4.420 nan 0.000 0.323 74 P C 0.569 177.886 177.300 0.028 0.000 1.309 74 P CA -0.339 62.773 63.100 0.020 0.000 0.739 74 P CB 0.284 31.995 31.700 0.019 0.000 1.454 75 A N -0.384 122.461 122.820 0.042 0.000 1.873 75 A HA -0.151 4.169 4.320 0.000 0.000 0.215 75 A C 2.224 179.884 177.584 0.128 0.000 1.186 75 A CA 1.514 53.611 52.037 0.099 0.000 0.616 75 A CB -1.057 18.025 19.000 0.137 0.000 0.823 75 A HN 0.272 nan 8.150 nan 0.000 0.442 76 R N 0.279 120.817 120.500 0.063 0.000 2.293 76 R HA 0.076 4.416 4.340 0.000 0.000 0.219 76 R C 1.328 177.635 176.300 0.012 0.000 1.091 76 R CA 0.765 56.879 56.100 0.023 0.000 1.004 76 R CB -0.866 29.440 30.300 0.009 0.000 0.865 76 R HN 0.385 nan 8.270 nan 0.000 0.469 77 A N 1.003 123.840 122.820 0.028 0.000 2.510 77 A HA 0.115 4.435 4.320 0.000 0.000 0.232 77 A C -0.070 177.531 177.584 0.030 0.000 1.715 77 A CA 0.239 52.285 52.037 0.015 0.000 1.612 77 A CB -1.518 17.482 19.000 0.001 0.000 0.795 77 A HN 0.359 nan 8.150 nan 0.000 0.637 78 I N -4.355 116.226 120.570 0.018 0.000 3.042 78 I HA 0.499 4.669 4.170 0.000 0.000 0.310 78 I C -0.534 175.589 176.117 0.009 0.000 1.117 78 I CA -1.601 59.724 61.300 0.043 0.000 1.003 78 I CB 1.358 39.351 38.000 -0.012 0.000 1.228 78 I HN -0.001 nan 8.210 nan 0.000 0.443 79 D N 2.410 122.848 120.400 0.064 0.000 2.352 79 D HA 0.078 4.718 4.640 0.000 0.000 0.245 79 D C 0.580 176.885 176.300 0.007 0.000 1.224 79 D CA 0.348 54.377 54.000 0.048 0.000 0.879 79 D CB 1.017 41.872 40.800 0.090 0.000 1.057 79 D HN 0.829 nan 8.370 nan 0.000 0.491 80 E N 2.533 122.711 120.200 -0.037 0.000 2.268 80 E HA -0.140 4.210 4.350 0.000 0.000 0.195 80 E C 0.575 177.168 176.600 -0.012 0.000 0.995 80 E CA 0.662 57.014 56.400 -0.080 0.000 0.836 80 E CB 0.458 30.113 29.700 -0.076 0.000 0.763 80 E HN 0.494 nan 8.360 nan 0.000 0.491 81 D N 0.266 120.686 120.400 0.032 0.000 2.162 81 D HA -0.118 4.522 4.640 0.000 0.000 0.203 81 D C 1.809 178.165 176.300 0.094 0.000 0.967 81 D CA 0.737 54.774 54.000 0.061 0.000 0.840 81 D CB -0.045 40.788 40.800 0.054 0.000 0.972 81 D HN 0.309 nan 8.370 nan 0.000 0.482 82 Q N 0.143 120.013 119.800 0.116 0.000 2.119 82 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 82 Q C 2.209 178.341 176.000 0.221 0.000 0.972 82 Q CA 0.491 56.394 55.803 0.167 0.000 0.847 82 Q CB -0.076 28.777 28.738 0.191 0.000 0.903 82 Q HN 0.167 nan 8.270 nan 0.000 0.433 83 L N 1.764 123.103 121.223 0.193 0.000 1.989 83 L HA -0.205 4.135 4.340 0.000 0.000 0.211 83 L C 1.677 178.652 176.870 0.175 0.000 1.071 83 L CA 1.863 56.803 54.840 0.166 0.000 0.749 83 L CB -0.834 41.128 42.059 -0.162 0.000 0.890 83 L HN 0.144 nan 8.230 nan 0.000 0.431 84 N N 0.098 118.886 118.700 0.147 0.000 2.205 84 N HA -0.171 4.569 4.740 0.000 0.000 0.186 84 N C 1.751 177.349 175.510 0.147 0.000 1.015 84 N CA 1.502 54.660 53.050 0.180 0.000 0.862 84 N CB -0.384 38.191 38.487 0.147 0.000 0.986 84 N HN 0.585 nan 8.380 nan 0.000 0.429 85 A N 0.926 123.833 122.820 0.145 0.000 1.835 85 A HA -0.121 4.199 4.320 0.000 0.000 0.215 85 A C 2.525 180.207 177.584 0.163 0.000 1.199 85 A CA 2.009 54.129 52.037 0.139 0.000 0.615 85 A CB -0.983 18.100 19.000 0.138 0.000 0.838 85 A HN 0.291 nan 8.150 nan 0.000 0.444 86 S N 0.290 116.125 115.700 0.226 0.000 2.372 86 S HA -0.193 4.277 4.470 0.000 0.000 0.227 86 S C 2.297 176.973 174.600 0.126 0.000 1.044 86 S CA 1.582 59.944 58.200 0.270 0.000 1.050 86 S CB -0.772 62.699 63.200 0.451 0.000 0.901 86 S HN 0.893 nan 8.310 nan 0.000 0.447 87 A N 2.259 125.143 122.820 0.108 0.000 1.927 87 A HA -0.256 4.064 4.320 0.000 0.000 0.220 87 A C 1.868 179.472 177.584 0.034 0.000 1.185 87 A CA 2.032 54.097 52.037 0.047 0.000 0.639 87 A CB -0.866 18.194 19.000 0.100 0.000 0.820 87 A HN 0.421 nan 8.150 nan 0.000 0.451 88 D N -0.685 119.758 120.400 0.072 0.000 2.178 88 D HA -0.141 4.500 4.640 0.000 0.000 0.201 88 D C 2.153 178.489 176.300 0.060 0.000 0.980 88 D CA 1.291 55.331 54.000 0.067 0.000 0.842 88 D CB -0.358 40.488 40.800 0.076 0.000 0.948 88 D HN 0.648 nan 8.370 nan 0.000 0.472 89 Q N 0.181 120.028 119.800 0.078 0.000 2.170 89 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 89 Q C 2.366 178.387 176.000 0.036 0.000 0.976 89 Q CA 0.821 56.675 55.803 0.085 0.000 0.858 89 Q CB 0.208 29.040 28.738 0.157 0.000 0.907 89 Q HN 0.206 nan 8.270 nan 0.000 0.433 90 V N 0.908 120.812 119.914 -0.017 0.000 2.302 90 V HA -0.219 3.901 4.120 0.000 0.000 0.243 90 V C 2.157 178.187 176.094 -0.107 0.000 1.036 90 V CA 1.305 63.551 62.300 -0.091 0.000 1.020 90 V CB -0.477 31.243 31.823 -0.171 0.000 0.657 90 V HN 0.338 nan 8.190 nan 0.000 0.453 91 I N 0.802 121.325 120.570 -0.078 0.000 2.315 91 I HA -0.308 3.862 4.170 0.000 0.000 0.251 91 I C 2.644 178.765 176.117 0.006 0.000 1.125 91 I CA 1.454 62.726 61.300 -0.046 0.000 1.392 91 I CB -0.640 37.430 38.000 0.116 0.000 1.065 91 I HN 0.333 nan 8.210 nan 0.000 0.424 92 A N 1.391 124.221 122.820 0.016 0.000 1.835 92 A HA -0.190 4.130 4.320 0.000 0.000 0.215 92 A C 2.278 179.866 177.584 0.007 0.000 1.199 92 A CA 1.438 53.492 52.037 0.029 0.000 0.615 92 A CB -1.030 17.994 19.000 0.039 0.000 0.838 92 A HN 0.341 nan 8.150 nan 0.000 0.444 93 L N -0.382 120.835 121.223 -0.010 0.000 2.051 93 L HA -0.281 4.060 4.340 0.000 0.000 0.214 93 L C 2.525 179.360 176.870 -0.058 0.000 1.076 93 L CA 1.608 56.434 54.840 -0.024 0.000 0.758 93 L CB -0.609 41.433 42.059 -0.028 0.000 0.890 93 L HN 0.456 nan 8.230 nan 0.000 0.433 94 I N -0.523 119.978 120.570 -0.116 0.000 2.099 94 I HA -0.334 3.836 4.170 0.000 0.000 0.239 94 I C 2.219 178.299 176.117 -0.062 0.000 1.066 94 I CA 1.551 62.749 61.300 -0.169 0.000 1.324 94 I CB -0.576 37.182 38.000 -0.403 0.000 1.037 94 I HN 0.298 nan 8.210 nan 0.000 0.401 95 D N 0.508 120.910 120.400 0.003 0.000 2.133 95 D HA -0.248 4.392 4.640 0.000 0.000 0.195 95 D C 1.984 178.298 176.300 0.022 0.000 0.997 95 D CA 1.366 55.396 54.000 0.049 0.000 0.840 95 D CB -0.321 40.526 40.800 0.079 0.000 0.947 95 D HN 0.457 nan 8.370 nan 0.000 0.452 96 E N 0.343 120.550 120.200 0.011 0.000 2.070 96 E HA -0.227 4.123 4.350 0.000 0.000 0.197 96 E C 2.034 178.637 176.600 0.004 0.000 1.004 96 E CA 1.074 57.480 56.400 0.010 0.000 0.805 96 E CB 0.212 29.918 29.700 0.011 0.000 0.744 96 E HN 0.137 nan 8.360 nan 0.000 0.451 97 Q N 0.164 119.958 119.800 -0.009 0.000 2.096 97 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 97 Q C 2.213 178.207 176.000 -0.009 0.000 0.982 97 Q CA 1.389 57.183 55.803 -0.016 0.000 0.850 97 Q CB -0.510 28.206 28.738 -0.038 0.000 0.901 97 Q HN 0.110 nan 8.270 nan 0.000 0.422 98 R N 0.949 121.447 120.500 -0.003 0.000 2.127 98 R HA -0.072 4.268 4.340 0.000 0.000 0.238 98 R C 1.973 178.277 176.300 0.008 0.000 1.134 98 R CA 1.544 57.648 56.100 0.007 0.000 0.975 98 R CB -0.670 29.647 30.300 0.028 0.000 0.865 98 R HN 0.236 nan 8.270 nan 0.000 0.447 99 A N 0.812 123.639 122.820 0.010 0.000 1.873 99 A HA -0.117 4.204 4.320 0.000 0.000 0.215 99 A C 1.668 179.256 177.584 0.007 0.000 1.186 99 A CA 1.560 53.603 52.037 0.010 0.000 0.616 99 A CB -0.367 18.641 19.000 0.013 0.000 0.823 99 A HN 0.364 nan 8.150 nan 0.000 0.442 100 K N -0.841 119.562 120.400 0.005 0.000 2.616 100 K HA 0.130 4.450 4.320 0.000 0.000 0.192 100 K C 0.994 177.596 176.600 0.002 0.000 1.031 100 K CA 0.499 56.789 56.287 0.005 0.000 1.004 100 K CB -0.340 32.163 32.500 0.005 0.000 0.810 100 K HN 0.741 nan 8.250 nan 0.000 0.497 101 G N 1.299 110.099 108.800 0.001 0.000 2.175 101 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 101 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 101 G C 0.176 175.072 174.900 -0.005 0.000 0.982 101 G CA -0.415 44.684 45.100 -0.001 0.000 0.641 101 G HN 0.178 nan 8.290 nan 0.000 0.527 102 I N 1.698 122.262 120.570 -0.009 0.000 2.529 102 I HA 0.514 4.684 4.170 0.000 0.000 0.284 102 I C 1.151 177.258 176.117 -0.018 0.000 1.082 102 I CA -0.105 61.185 61.300 -0.017 0.000 1.406 102 I CB 0.764 38.748 38.000 -0.026 0.000 1.405 102 I HN 0.366 nan 8.210 nan 0.000 0.548 103 A N 4.852 127.659 122.820 -0.021 0.000 2.340 103 A HA 0.577 4.897 4.320 0.000 0.000 0.268 103 A C 1.201 178.768 177.584 -0.028 0.000 1.100 103 A CA 0.188 52.213 52.037 -0.021 0.000 0.803 103 A CB 0.696 19.683 19.000 -0.021 0.000 1.043 103 A HN 0.940 nan 8.150 nan 0.000 0.488 104 A N 1.566 124.374 122.820 -0.019 0.000 1.852 104 A HA -0.208 4.113 4.320 0.000 0.000 0.217 104 A C 1.550 179.108 177.584 -0.044 0.000 1.215 104 A CA 2.343 54.367 52.037 -0.020 0.000 0.641 104 A CB -0.996 18.002 19.000 -0.003 0.000 0.838 104 A HN 0.848 nan 8.150 nan 0.000 0.450 105 E N -0.310 119.864 120.200 -0.043 0.000 2.448 105 E HA -0.130 4.220 4.350 0.000 0.000 0.203 105 E C 1.533 178.096 176.600 -0.061 0.000 1.046 105 E CA 0.896 57.264 56.400 -0.054 0.000 0.871 105 E CB -0.225 29.445 29.700 -0.051 0.000 0.790 105 E HN 0.600 nan 8.360 nan 0.000 0.545 106 R N -0.144 120.322 120.500 -0.056 0.000 2.546 106 R HA 0.328 4.668 4.340 0.000 0.000 0.320 106 R C -0.199 176.058 176.300 -0.073 0.000 1.021 106 R CA -0.109 55.955 56.100 -0.059 0.000 1.088 106 R CB 0.586 30.858 30.300 -0.046 0.000 1.278 106 R HN 0.116 nan 8.270 nan 0.000 0.557 107 I N 1.513 122.033 120.570 -0.083 0.000 2.378 107 I HA 0.381 4.552 4.170 0.000 0.000 0.291 107 I C -0.390 175.654 176.117 -0.123 0.000 0.992 107 I CA -0.641 60.593 61.300 -0.110 0.000 1.154 107 I CB 1.788 39.717 38.000 -0.119 0.000 1.315 107 I HN -0.115 nan 8.210 nan 0.000 0.448 108 I N 6.724 127.211 120.570 -0.138 0.000 2.545 108 I HA 0.407 4.577 4.170 0.000 0.000 0.292 108 I C -0.615 175.393 176.117 -0.181 0.000 1.040 108 I CA -0.650 60.575 61.300 -0.125 0.000 1.068 108 I CB 2.143 40.108 38.000 -0.058 0.000 1.251 108 I HN 0.294 nan 8.210 nan 0.000 0.424 109 L N 5.355 126.453 121.223 -0.209 0.000 2.325 109 L HA 0.840 5.181 4.340 0.000 0.000 0.279 109 L C -0.059 176.601 176.870 -0.350 0.000 1.054 109 L CA -0.584 54.097 54.840 -0.266 0.000 0.804 109 L CB 1.587 43.480 42.059 -0.277 0.000 1.200 109 L HN 0.654 nan 8.230 nan 0.000 0.436 110 A N 1.642 124.182 122.820 -0.466 0.000 2.455 110 A HA 0.893 5.213 4.320 0.000 0.000 0.300 110 A C -0.474 176.604 177.584 -0.843 0.000 1.040 110 A CA -0.338 51.205 52.037 -0.825 0.000 0.697 110 A CB 1.973 20.129 19.000 -1.407 0.000 1.265 110 A HN 0.794 nan 8.150 nan 0.000 0.407 111 G N 0.231 108.582 108.800 -0.749 0.000 2.753 111 G HA2 0.566 4.526 3.960 0.000 0.000 0.297 111 G HA3 0.566 4.526 3.960 0.000 0.000 0.297 111 G C -1.564 173.178 174.900 -0.262 0.000 1.430 111 G CA -0.462 44.357 45.100 -0.468 0.000 1.040 111 G HN 1.008 nan 8.290 nan 0.000 0.530 112 F N 2.918 122.758 119.950 -0.184 0.000 2.421 112 F HA 0.655 5.182 4.527 0.000 0.000 0.337 112 F C 1.153 177.009 175.800 0.093 0.000 1.105 112 F CA 0.849 58.849 58.000 0.000 0.000 1.049 112 F CB 1.965 41.112 39.000 0.245 0.000 1.139 112 F HN 0.936 nan 8.300 nan 0.000 0.479 113 S N 2.778 118.063 115.700 -0.691 0.000 4.110 113 S HA -0.467 4.004 4.470 0.000 0.000 0.573 113 S C 1.704 176.341 174.600 0.062 0.000 1.936 113 S CA 1.962 59.997 58.200 -0.275 0.000 4.227 113 S CB -1.653 61.442 63.200 -0.175 0.000 0.327 113 S HN 1.009 nan 8.310 nan 0.000 0.532 114 Q N 0.800 120.714 119.800 0.190 0.000 2.112 114 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 114 Q C 2.218 178.271 176.000 0.089 0.000 0.987 114 Q CA 2.237 58.161 55.803 0.201 0.000 0.858 114 Q CB -1.142 27.691 28.738 0.158 0.000 0.905 114 Q HN 0.797 nan 8.270 nan 0.000 0.420 115 G N -0.322 108.503 108.800 0.041 0.000 2.440 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 115 G C 1.287 176.016 174.900 -0.285 0.000 1.154 115 G CA 0.733 45.663 45.100 -0.283 0.000 0.767 115 G HN 0.540 nan 8.290 nan 0.000 0.552 116 G N 0.999 109.693 108.800 -0.175 0.000 2.422 116 G HA2 0.063 4.023 3.960 0.000 0.000 0.218 116 G HA3 0.063 4.023 3.960 0.000 0.000 0.218 116 G C 2.026 176.823 174.900 -0.173 0.000 1.146 116 G CA 1.490 46.475 45.100 -0.191 0.000 0.769 116 G HN 0.643 nan 8.290 nan 0.000 0.547 117 A N 0.396 123.121 122.820 -0.159 0.000 1.865 117 A HA 0.010 4.330 4.320 0.000 0.000 0.217 117 A C 2.608 180.108 177.584 -0.139 0.000 1.191 117 A CA 1.974 53.869 52.037 -0.236 0.000 0.623 117 A CB -0.836 18.020 19.000 -0.241 0.000 0.826 117 A HN 0.283 nan 8.150 nan 0.000 0.444 118 V N 0.388 120.240 119.914 -0.104 0.000 2.324 118 V HA -0.284 3.836 4.120 0.000 0.000 0.250 118 V C 2.681 178.691 176.094 -0.140 0.000 1.060 118 V CA 2.221 64.445 62.300 -0.127 0.000 1.042 118 V CB -1.091 30.501 31.823 -0.385 0.000 0.650 118 V HN 0.612 nan 8.190 nan 0.000 0.450 119 V N -2.708 117.080 119.914 -0.209 0.000 2.535 119 V HA -0.043 4.077 4.120 0.000 0.000 0.246 119 V C 2.186 178.228 176.094 -0.086 0.000 1.045 119 V CA 1.157 63.339 62.300 -0.197 0.000 1.058 119 V CB -0.688 30.972 31.823 -0.272 0.000 0.689 119 V HN 0.399 nan 8.190 nan 0.000 0.461 120 L N 0.013 121.225 121.223 -0.019 0.000 2.012 120 L HA -0.206 4.134 4.340 0.000 0.000 0.210 120 L C 2.905 179.996 176.870 0.369 0.000 1.073 120 L CA 2.554 57.514 54.840 0.200 0.000 0.748 120 L CB -0.963 41.133 42.059 0.062 0.000 0.891 120 L HN 0.496 nan 8.230 nan 0.000 0.431 121 H N -0.472 118.664 119.070 0.110 0.000 2.319 121 H HA -0.193 4.363 4.556 0.000 0.000 0.299 121 H C 2.132 177.539 175.328 0.132 0.000 1.092 121 H CA 2.011 58.165 56.048 0.176 0.000 1.302 121 H CB 0.262 30.034 29.762 0.017 0.000 1.373 121 H HN 0.290 nan 8.280 nan 0.000 0.497 122 T N 0.587 115.126 114.554 -0.026 0.000 2.652 122 T HA -0.179 4.172 4.350 0.000 0.000 0.267 122 T C 2.174 176.807 174.700 -0.111 0.000 1.039 122 T CA 1.466 63.496 62.100 -0.117 0.000 1.153 122 T CB -0.572 68.211 68.868 -0.141 0.000 0.863 122 T HN 0.521 nan 8.240 nan 0.000 0.428 123 A N 0.535 123.238 122.820 -0.195 0.000 1.898 123 A HA 0.086 4.406 4.320 0.000 0.000 0.216 123 A C 1.716 179.057 177.584 -0.406 0.000 1.181 123 A CA 1.232 53.024 52.037 -0.408 0.000 0.620 123 A CB -0.622 17.933 19.000 -0.742 0.000 0.819 123 A HN 0.514 nan 8.150 nan 0.000 0.442 124 F N -1.491 118.544 119.950 0.141 0.000 2.721 124 F HA 0.262 4.789 4.527 0.000 0.000 0.301 124 F C 2.228 178.025 175.800 -0.004 0.000 1.096 124 F CA 0.108 58.171 58.000 0.104 0.000 1.308 124 F CB 0.385 39.356 39.000 -0.047 0.000 1.086 124 F HN 0.037 nan 8.300 nan 0.000 0.587 125 R N -0.980 119.562 120.500 0.071 0.000 2.320 125 R HA 0.293 4.633 4.340 0.000 0.000 0.193 125 R C 1.970 178.175 176.300 -0.158 0.000 0.885 125 R CA 0.179 56.235 56.100 -0.072 0.000 1.085 125 R CB 0.006 30.238 30.300 -0.113 0.000 1.253 125 R HN 0.152 nan 8.270 nan 0.000 0.636 126 R N -0.474 119.898 120.500 -0.213 0.000 2.072 126 R HA 0.145 4.485 4.340 0.000 0.000 0.214 126 R C 0.028 176.344 176.300 0.027 0.000 1.168 126 R CA -0.006 56.027 56.100 -0.112 0.000 1.020 126 R CB 0.055 30.268 30.300 -0.144 0.000 0.914 126 R HN -0.084 nan 8.270 nan 0.000 0.449 127 Y N 0.879 121.134 120.300 -0.075 0.000 2.717 127 Y HA -0.067 4.483 4.550 0.000 0.000 0.330 127 Y C 0.813 176.759 175.900 0.076 0.000 1.217 127 Y CA 0.061 58.140 58.100 -0.034 0.000 1.506 127 Y CB 1.148 39.557 38.460 -0.086 0.000 1.268 127 Y HN 0.214 nan 8.280 nan 0.000 0.561 128 A N 4.361 126.982 122.820 -0.332 0.000 1.984 128 A HA 0.033 4.353 4.320 0.000 0.000 0.214 128 A C 0.768 178.261 177.584 -0.151 0.000 1.173 128 A CA 0.335 52.283 52.037 -0.148 0.000 0.673 128 A CB -0.203 18.683 19.000 -0.191 0.000 0.830 128 A HN 0.808 nan 8.150 nan 0.000 0.453 129 Q N 0.455 119.919 119.800 -0.559 0.000 2.260 129 Q HA 0.335 4.676 4.340 0.000 0.000 0.238 129 Q C -2.437 173.474 176.000 -0.149 0.000 0.948 129 Q CA -2.216 53.409 55.803 -0.297 0.000 0.895 129 Q CB 0.837 29.404 28.738 -0.285 0.000 1.218 129 Q HN 0.276 nan 8.270 nan 0.000 0.470 130 P HA 0.014 nan 4.420 nan 0.000 0.271 130 P C -1.060 176.203 177.300 -0.061 0.000 1.218 130 P CA 0.083 63.082 63.100 -0.167 0.000 0.780 130 P CB 0.787 32.418 31.700 -0.115 0.000 0.901 131 L N 1.507 122.656 121.223 -0.124 0.000 2.271 131 L HA 0.450 4.790 4.340 0.000 0.000 0.265 131 L C 1.873 178.687 176.870 -0.094 0.000 1.013 131 L CA -0.289 54.483 54.840 -0.114 0.000 0.820 131 L CB 0.656 42.602 42.059 -0.189 0.000 1.352 131 L HN 0.547 nan 8.230 nan 0.000 0.443 132 G N -1.251 107.499 108.800 -0.084 0.000 2.939 132 G HA2 0.452 4.412 3.960 0.000 0.000 0.210 132 G HA3 0.452 4.412 3.960 0.000 0.000 0.210 132 G C 0.431 175.314 174.900 -0.029 0.000 1.160 132 G CA 0.670 45.731 45.100 -0.065 0.000 0.770 132 G HN 0.901 nan 8.290 nan 0.000 0.543 133 G N -1.811 106.987 108.800 -0.003 0.000 2.336 133 G HA2 0.439 4.400 3.960 0.000 0.000 0.300 133 G HA3 0.439 4.400 3.960 0.000 0.000 0.300 133 G C -2.082 172.852 174.900 0.056 0.000 1.375 133 G CA -0.196 44.989 45.100 0.141 0.000 0.885 133 G HN 0.680 nan 8.290 nan 0.000 0.599 134 V N 0.030 119.999 119.914 0.092 0.000 2.851 134 V HA 0.625 4.745 4.120 0.000 0.000 0.307 134 V C -0.450 175.477 176.094 -0.278 0.000 1.129 134 V CA -0.636 61.601 62.300 -0.106 0.000 0.932 134 V CB 1.835 33.613 31.823 -0.075 0.000 1.024 134 V HN 0.762 nan 8.190 nan 0.000 0.426 135 L N 3.654 124.641 121.223 -0.393 0.000 2.298 135 L HA 0.821 5.161 4.340 0.000 0.000 0.284 135 L C 0.266 176.858 176.870 -0.464 0.000 1.013 135 L CA -0.563 53.957 54.840 -0.533 0.000 0.824 135 L CB 1.822 43.513 42.059 -0.613 0.000 1.221 135 L HN 0.801 nan 8.230 nan 0.000 0.418 136 A N 5.730 128.317 122.820 -0.389 0.000 2.322 136 A HA 0.536 4.857 4.320 0.000 0.000 0.327 136 A C -0.493 176.991 177.584 -0.168 0.000 1.394 136 A CA -0.435 51.463 52.037 -0.232 0.000 0.921 136 A CB 0.256 19.196 19.000 -0.100 0.000 1.153 136 A HN 0.548 nan 8.150 nan 0.000 0.523 137 L N 2.440 123.564 121.223 -0.164 0.000 2.255 137 L HA 0.231 4.571 4.340 0.000 0.000 0.289 137 L C 0.451 177.208 176.870 -0.188 0.000 1.046 137 L CA 0.146 54.955 54.840 -0.051 0.000 0.816 137 L CB 0.435 42.597 42.059 0.172 0.000 1.197 137 L HN 0.903 nan 8.230 nan 0.000 0.427 138 S N 1.734 117.238 115.700 -0.325 0.000 3.447 138 S HA -0.160 4.310 4.470 0.000 0.000 0.371 138 S C 0.593 174.975 174.600 -0.364 0.000 0.951 138 S CA 1.093 58.845 58.200 -0.746 0.000 1.269 138 S CB -0.968 61.804 63.200 -0.712 0.000 0.919 138 S HN 0.958 nan 8.310 nan 0.000 0.516 139 T N -1.551 113.008 114.554 0.008 0.000 2.604 139 T HA 0.883 5.234 4.350 0.000 0.000 0.267 139 T C -0.652 174.317 174.700 0.449 0.000 0.923 139 T CA -0.369 61.871 62.100 0.233 0.000 1.077 139 T CB 1.502 70.417 68.868 0.078 0.000 1.392 139 T HN 0.829 nan 8.240 nan 0.000 0.531 140 Y N -1.697 118.646 120.300 0.072 0.000 2.705 140 Y HA 0.835 5.385 4.550 0.000 0.000 0.332 140 Y C -1.192 174.634 175.900 -0.124 0.000 1.221 140 Y CA -2.064 56.047 58.100 0.018 0.000 1.059 140 Y CB 1.046 39.528 38.460 0.036 0.000 1.298 140 Y HN 0.961 nan 8.280 nan 0.000 0.459 141 A N 2.388 124.944 122.820 -0.440 0.000 2.938 141 A HA 0.479 4.799 4.320 0.000 0.000 0.344 141 A C -2.136 175.101 177.584 -0.578 0.000 1.142 141 A CA -1.569 49.972 52.037 -0.826 0.000 0.841 141 A CB -0.200 17.842 19.000 -1.596 0.000 1.083 141 A HN 0.609 nan 8.150 nan 0.000 0.479 142 P HA -0.185 nan 4.420 nan 0.000 0.221 142 P C 0.947 178.127 177.300 -0.199 0.000 1.141 142 P CA 2.023 64.958 63.100 -0.275 0.000 0.794 142 P CB -0.112 31.383 31.700 -0.342 0.000 0.764 143 T N -6.473 107.947 114.554 -0.224 0.000 3.215 143 T HA 0.239 4.589 4.350 0.000 0.000 0.271 143 T C 0.790 175.697 174.700 0.344 0.000 1.012 143 T CA -0.392 61.703 62.100 -0.009 0.000 0.899 143 T CB -0.657 68.140 68.868 -0.119 0.000 1.089 143 T HN -0.214 nan 8.240 nan 0.000 0.552 144 F N 2.912 122.857 119.950 -0.009 0.000 2.754 144 F HA 0.173 4.700 4.527 0.000 0.000 0.297 144 F C 1.930 177.730 175.800 -0.002 0.000 1.122 144 F CA -1.123 56.883 58.000 0.009 0.000 1.400 144 F CB -0.172 38.828 39.000 0.001 0.000 1.117 144 F HN 0.333 nan 8.300 nan 0.000 0.587 145 D N -0.271 120.235 120.400 0.177 0.000 2.172 145 D HA -0.202 4.438 4.640 0.000 0.000 0.196 145 D C -0.116 176.220 176.300 0.060 0.000 0.999 145 D CA 1.131 55.186 54.000 0.091 0.000 0.856 145 D CB -0.668 40.168 40.800 0.060 0.000 0.934 145 D HN 0.168 nan 8.370 nan 0.000 0.453 146 D N 0.578 121.020 120.400 0.069 0.000 2.380 146 D HA 0.443 5.083 4.640 0.000 0.000 0.230 146 D C -0.452 175.849 176.300 0.000 0.000 1.154 146 D CA -0.343 53.677 54.000 0.033 0.000 0.859 146 D CB 1.470 42.297 40.800 0.045 0.000 1.045 146 D HN 0.109 nan 8.370 nan 0.000 0.495 147 L N 1.484 122.675 121.223 -0.053 0.000 2.543 147 L HA 0.503 4.844 4.340 0.000 0.000 0.265 147 L C -1.235 175.565 176.870 -0.117 0.000 0.945 147 L CA -0.252 54.508 54.840 -0.132 0.000 0.869 147 L CB 2.008 43.923 42.059 -0.240 0.000 1.294 147 L HN 0.379 nan 8.230 nan 0.000 0.405 148 A N 5.598 128.348 122.820 -0.116 0.000 3.415 148 A HA 0.463 4.783 4.320 0.000 0.000 0.244 148 A C -0.549 176.975 177.584 -0.100 0.000 0.988 148 A CA -0.454 51.526 52.037 -0.095 0.000 0.991 148 A CB -0.125 18.832 19.000 -0.071 0.000 1.240 148 A HN 0.555 nan 8.150 nan 0.000 0.541 149 L N 1.384 122.541 121.223 -0.110 0.000 2.628 149 L HA 0.020 4.360 4.340 0.000 0.000 0.292 149 L C 0.680 177.517 176.870 -0.055 0.000 1.250 149 L CA 0.227 55.020 54.840 -0.077 0.000 0.892 149 L CB -0.093 41.949 42.059 -0.029 0.000 1.138 149 L HN 0.745 nan 8.230 nan 0.000 0.502 150 D N 0.662 121.020 120.400 -0.068 0.000 2.383 150 D HA 0.052 4.693 4.640 0.000 0.000 0.248 150 D C 0.770 177.097 176.300 0.045 0.000 1.170 150 D CA -0.658 53.323 54.000 -0.030 0.000 0.977 150 D CB 0.688 41.450 40.800 -0.062 0.000 1.120 150 D HN 0.433 nan 8.370 nan 0.000 0.481 151 E N -0.155 120.066 120.200 0.036 0.000 2.147 151 E HA -0.282 4.068 4.350 0.000 0.000 0.199 151 E C 1.898 178.544 176.600 0.077 0.000 1.005 151 E CA 1.611 58.037 56.400 0.044 0.000 0.810 151 E CB -0.159 29.556 29.700 0.025 0.000 0.736 151 E HN 0.621 nan 8.360 nan 0.000 0.460 152 R N -0.957 119.614 120.500 0.119 0.000 2.073 152 R HA -0.118 4.223 4.340 0.000 0.000 0.229 152 R C 1.680 178.063 176.300 0.138 0.000 1.120 152 R CA 1.488 57.663 56.100 0.124 0.000 0.967 152 R CB -0.436 29.946 30.300 0.136 0.000 0.862 152 R HN 0.253 nan 8.270 nan 0.000 0.436 153 H N 0.405 119.510 119.070 0.058 0.000 2.545 153 H HA 0.059 4.615 4.556 0.000 0.000 0.282 153 H C 1.282 176.743 175.328 0.221 0.000 1.020 153 H CA 1.058 57.186 56.048 0.134 0.000 1.243 153 H CB 0.218 30.079 29.762 0.165 0.000 1.377 153 H HN 0.298 nan 8.280 nan 0.000 0.581 154 K N 0.103 120.631 120.400 0.213 0.000 2.305 154 K HA 0.064 4.384 4.320 0.000 0.000 0.199 154 K C 1.580 178.250 176.600 0.116 0.000 1.047 154 K CA 0.271 56.641 56.287 0.137 0.000 0.976 154 K CB 0.283 32.822 32.500 0.065 0.000 0.765 154 K HN 0.165 nan 8.250 nan 0.000 0.474 155 R N 0.874 121.429 120.500 0.092 0.000 2.339 155 R HA 0.095 4.436 4.340 0.000 0.000 0.199 155 R C 0.238 176.575 176.300 0.062 0.000 1.018 155 R CA 0.341 56.473 56.100 0.054 0.000 1.036 155 R CB -0.091 30.222 30.300 0.022 0.000 0.899 155 R HN 0.114 nan 8.270 nan 0.000 0.473 156 I N 3.866 124.509 120.570 0.121 0.000 2.308 156 I HA 0.136 4.306 4.170 0.000 0.000 0.293 156 I C -1.962 174.289 176.117 0.223 0.000 1.078 156 I CA -2.184 59.195 61.300 0.132 0.000 1.292 156 I CB 0.724 38.787 38.000 0.105 0.000 1.423 156 I HN -0.198 nan 8.210 nan 0.000 0.493 157 P HA 0.217 nan 4.420 nan 0.000 0.275 157 P C -0.726 176.819 177.300 0.408 0.000 1.228 157 P CA -0.078 63.184 63.100 0.269 0.000 0.786 157 P CB 1.830 33.637 31.700 0.179 0.000 0.927 158 V N 2.874 123.001 119.914 0.356 0.000 3.007 158 V HA 0.438 4.558 4.120 0.000 0.000 0.311 158 V C -0.459 175.550 176.094 -0.141 0.000 1.120 158 V CA -0.779 61.582 62.300 0.102 0.000 0.980 158 V CB 2.196 34.044 31.823 0.041 0.000 1.033 158 V HN 0.409 nan 8.190 nan 0.000 0.429 159 L N 3.504 124.356 121.223 -0.618 0.000 2.404 159 L HA 0.615 4.955 4.340 0.000 0.000 0.272 159 L C -0.753 175.753 176.870 -0.607 0.000 0.980 159 L CA -0.000 54.423 54.840 -0.695 0.000 0.836 159 L CB 1.368 42.643 42.059 -1.307 0.000 1.238 159 L HN 0.696 nan 8.230 nan 0.000 0.408 160 H N 5.987 124.978 119.070 -0.132 0.000 2.458 160 H HA 0.647 5.203 4.556 0.000 0.000 0.330 160 H C -0.989 174.119 175.328 -0.367 0.000 1.111 160 H CA -0.543 55.439 56.048 -0.109 0.000 1.245 160 H CB 1.926 31.819 29.762 0.217 0.000 1.456 160 H HN 0.510 nan 8.280 nan 0.000 0.488 161 L N 2.167 123.275 121.223 -0.191 0.000 2.388 161 L HA 0.461 4.801 4.340 0.000 0.000 0.264 161 L C -0.614 176.193 176.870 -0.106 0.000 0.998 161 L CA -0.511 54.229 54.840 -0.167 0.000 0.817 161 L CB 2.572 44.667 42.059 0.059 0.000 1.338 161 L HN 0.635 nan 8.230 nan 0.000 0.414 162 H N -0.422 118.578 119.070 -0.116 0.000 3.042 162 H HA 0.577 5.133 4.556 0.000 0.000 0.346 162 H C -0.564 174.873 175.328 0.182 0.000 1.294 162 H CA -0.420 55.650 56.048 0.037 0.000 1.141 162 H CB 2.123 31.900 29.762 0.025 0.000 1.872 162 H HN 0.733 nan 8.280 nan 0.000 0.541 163 G N 0.430 109.457 108.800 0.378 0.000 2.356 163 G HA2 0.311 4.271 3.960 0.000 0.000 0.298 163 G HA3 0.311 4.271 3.960 0.000 0.000 0.298 163 G C 0.252 175.350 174.900 0.331 0.000 1.145 163 G CA -0.281 45.015 45.100 0.325 0.000 0.850 163 G HN 0.615 nan 8.290 nan 0.000 0.487 164 S N 1.106 116.944 115.700 0.230 0.000 2.428 164 S HA -0.086 4.384 4.470 0.000 0.000 0.230 164 S C 1.819 176.503 174.600 0.140 0.000 1.014 164 S CA 0.765 59.067 58.200 0.170 0.000 0.957 164 S CB 0.075 63.349 63.200 0.124 0.000 0.784 164 S HN 0.608 nan 8.310 nan 0.000 0.499 165 Q N 1.281 121.167 119.800 0.144 0.000 2.280 165 Q HA 0.219 4.559 4.340 0.000 0.000 0.202 165 Q C -0.318 175.762 176.000 0.133 0.000 0.903 165 Q CA -0.006 55.864 55.803 0.113 0.000 0.948 165 Q CB -0.496 28.299 28.738 0.095 0.000 1.058 165 Q HN 0.386 nan 8.270 nan 0.000 0.493 166 D N 3.089 123.605 120.400 0.193 0.000 2.389 166 D HA -0.064 4.576 4.640 0.000 0.000 0.263 166 D C 0.084 176.463 176.300 0.132 0.000 1.255 166 D CA 0.309 54.444 54.000 0.224 0.000 0.914 166 D CB 0.647 41.674 40.800 0.378 0.000 1.116 166 D HN 0.181 nan 8.370 nan 0.000 0.502 167 D N 2.698 123.144 120.400 0.078 0.000 2.525 167 D HA 0.006 4.646 4.640 0.000 0.000 0.229 167 D C 0.859 177.124 176.300 -0.058 0.000 1.202 167 D CA -0.171 53.833 54.000 0.007 0.000 0.828 167 D CB 0.433 41.231 40.800 -0.003 0.000 1.008 167 D HN 0.201 nan 8.370 nan 0.000 0.493 168 V N -0.932 118.935 119.914 -0.079 0.000 3.229 168 V HA 0.138 4.258 4.120 0.000 0.000 0.239 168 V C 0.379 176.360 176.094 -0.188 0.000 1.390 168 V CA 0.092 62.253 62.300 -0.231 0.000 1.231 168 V CB 1.561 33.048 31.823 -0.560 0.000 1.025 168 V HN 0.043 nan 8.190 nan 0.000 0.461 169 V N 1.892 121.784 119.914 -0.037 0.000 2.419 169 V HA 0.374 4.494 4.120 0.000 0.000 0.287 169 V C -0.792 175.401 176.094 0.166 0.000 1.017 169 V CA -0.693 61.644 62.300 0.061 0.000 0.844 169 V CB 1.503 33.446 31.823 0.200 0.000 1.011 169 V HN 0.339 nan 8.190 nan 0.000 0.429 170 D N 7.113 127.529 120.400 0.026 0.000 2.502 170 D HA 0.033 4.673 4.640 0.000 0.000 0.249 170 D C -1.428 174.834 176.300 -0.064 0.000 1.188 170 D CA -0.982 53.016 54.000 -0.004 0.000 0.890 170 D CB 1.956 42.733 40.800 -0.039 0.000 1.140 170 D HN 0.223 nan 8.370 nan 0.000 0.505 171 P HA -0.194 nan 4.420 nan 0.000 0.218 171 P C 0.866 178.017 177.300 -0.249 0.000 1.146 171 P CA 1.511 64.350 63.100 -0.436 0.000 0.820 171 P CB 0.230 31.844 31.700 -0.143 0.000 0.778 172 A N -0.798 121.936 122.820 -0.143 0.000 1.873 172 A HA -0.154 4.167 4.320 0.000 0.000 0.215 172 A C 2.178 179.714 177.584 -0.080 0.000 1.186 172 A CA 1.303 53.267 52.037 -0.121 0.000 0.616 172 A CB -1.534 17.415 19.000 -0.085 0.000 0.823 172 A HN 0.128 nan 8.150 nan 0.000 0.442 173 L N -0.647 120.557 121.223 -0.032 0.000 2.191 173 L HA -0.133 4.208 4.340 0.000 0.000 0.212 173 L C 2.717 179.652 176.870 0.109 0.000 1.103 173 L CA 0.903 55.772 54.840 0.048 0.000 0.769 173 L CB -0.619 41.476 42.059 0.061 0.000 0.908 173 L HN 0.535 nan 8.230 nan 0.000 0.438 174 G N -0.349 108.496 108.800 0.076 0.000 2.404 174 G HA2 -0.276 3.684 3.960 0.000 0.000 0.214 174 G HA3 -0.276 3.684 3.960 0.000 0.000 0.214 174 G C 1.681 176.717 174.900 0.228 0.000 1.189 174 G CA 0.491 45.728 45.100 0.228 0.000 0.789 174 G HN 0.176 nan 8.290 nan 0.000 0.533 175 R N 0.897 121.371 120.500 -0.044 0.000 2.096 175 R HA 0.104 4.444 4.340 0.000 0.000 0.235 175 R C 2.815 179.005 176.300 -0.183 0.000 1.127 175 R CA 1.633 57.471 56.100 -0.438 0.000 0.968 175 R CB -0.727 29.111 30.300 -0.771 0.000 0.861 175 R HN 0.254 nan 8.270 nan 0.000 0.440 176 A N 0.500 123.263 122.820 -0.095 0.000 1.896 176 A HA -0.259 4.061 4.320 0.000 0.000 0.220 176 A C 2.409 180.008 177.584 0.025 0.000 1.206 176 A CA 2.375 54.395 52.037 -0.028 0.000 0.647 176 A CB -1.414 17.589 19.000 0.006 0.000 0.828 176 A HN 0.516 nan 8.150 nan 0.000 0.455 177 A N -1.285 121.563 122.820 0.048 0.000 1.892 177 A HA -0.278 4.042 4.320 0.000 0.000 0.218 177 A C 2.170 179.764 177.584 0.017 0.000 1.188 177 A CA 2.117 54.203 52.037 0.081 0.000 0.631 177 A CB -1.006 18.029 19.000 0.058 0.000 0.822 177 A HN 0.828 nan 8.150 nan 0.000 0.447 178 H N 0.358 119.198 119.070 -0.383 0.000 2.293 178 H HA -0.141 4.415 4.556 0.000 0.000 0.300 178 H C 1.401 176.607 175.328 -0.204 0.000 1.082 178 H CA 1.997 57.677 56.048 -0.614 0.000 1.308 178 H CB -0.417 29.020 29.762 -0.542 0.000 1.375 178 H HN 0.406 nan 8.280 nan 0.000 0.495 179 D N 0.809 121.302 120.400 0.155 0.000 2.149 179 D HA -0.105 4.535 4.640 0.000 0.000 0.198 179 D C 2.265 178.560 176.300 -0.008 0.000 0.990 179 D CA 1.187 55.240 54.000 0.088 0.000 0.839 179 D CB -0.455 40.349 40.800 0.008 0.000 0.948 179 D HN 0.505 nan 8.370 nan 0.000 0.460 180 A N 1.093 123.922 122.820 0.015 0.000 1.851 180 A HA -0.170 4.150 4.320 0.000 0.000 0.216 180 A C 2.441 179.966 177.584 -0.098 0.000 1.195 180 A CA 1.181 53.226 52.037 0.012 0.000 0.622 180 A CB -0.953 18.155 19.000 0.180 0.000 0.831 180 A HN 0.202 nan 8.150 nan 0.000 0.444 181 L N -0.911 120.235 121.223 -0.129 0.000 2.046 181 L HA -0.252 4.088 4.340 0.000 0.000 0.208 181 L C 2.918 179.659 176.870 -0.215 0.000 1.077 181 L CA 1.848 56.516 54.840 -0.286 0.000 0.747 181 L CB -0.586 41.293 42.059 -0.299 0.000 0.896 181 L HN 0.636 nan 8.230 nan 0.000 0.432 182 Q N 0.361 120.047 119.800 -0.189 0.000 2.061 182 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 182 Q C 2.234 178.178 176.000 -0.094 0.000 0.984 182 Q CA 2.025 57.735 55.803 -0.154 0.000 0.846 182 Q CB -0.170 28.471 28.738 -0.161 0.000 0.902 182 Q HN 0.505 nan 8.270 nan 0.000 0.421 183 A N 0.240 123.011 122.820 -0.081 0.000 2.125 183 A HA -0.149 4.171 4.320 0.000 0.000 0.219 183 A C 1.602 179.143 177.584 -0.072 0.000 1.156 183 A CA 1.177 53.177 52.037 -0.062 0.000 0.671 183 A CB -0.175 18.794 19.000 -0.052 0.000 0.794 183 A HN 0.474 nan 8.150 nan 0.000 0.459 184 Q N -0.962 118.776 119.800 -0.103 0.000 2.246 184 Q HA 0.219 4.559 4.340 0.000 0.000 0.202 184 Q C 0.674 176.627 176.000 -0.079 0.000 0.883 184 Q CA 0.462 56.204 55.803 -0.102 0.000 0.952 184 Q CB 0.104 28.748 28.738 -0.156 0.000 1.078 184 Q HN 0.853 nan 8.270 nan 0.000 0.493 185 G N 1.148 109.908 108.800 -0.067 0.000 2.370 185 G HA2 -0.216 3.744 3.960 0.000 0.000 0.295 185 G HA3 -0.216 3.744 3.960 0.000 0.000 0.295 185 G C -0.300 174.579 174.900 -0.034 0.000 1.045 185 G CA 0.030 45.106 45.100 -0.041 0.000 1.199 185 G HN 0.179 nan 8.290 nan 0.000 0.513 186 V N 0.817 120.698 119.914 -0.054 0.000 2.540 186 V HA 0.415 4.535 4.120 0.000 0.000 0.302 186 V C 0.692 176.788 176.094 0.004 0.000 1.035 186 V CA -0.839 61.445 62.300 -0.027 0.000 0.873 186 V CB 2.002 33.758 31.823 -0.111 0.000 0.992 186 V HN 0.615 nan 8.190 nan 0.000 0.428 187 E N 4.246 124.479 120.200 0.056 0.000 2.383 187 E HA 0.293 4.643 4.350 0.000 0.000 0.257 187 E C -0.658 176.014 176.600 0.119 0.000 1.079 187 E CA -0.080 56.370 56.400 0.083 0.000 0.934 187 E CB 0.778 30.536 29.700 0.097 0.000 0.978 187 E HN 0.638 nan 8.360 nan 0.000 0.462 188 V N 1.211 121.181 119.914 0.093 0.000 3.040 188 V HA 0.925 5.045 4.120 0.000 0.000 0.312 188 V C 0.051 176.265 176.094 0.199 0.000 1.115 188 V CA -0.411 61.959 62.300 0.116 0.000 0.998 188 V CB 1.835 33.639 31.823 -0.032 0.000 1.042 188 V HN 0.606 nan 8.190 nan 0.000 0.433 189 G N 0.999 109.944 108.800 0.241 0.000 2.498 189 G HA2 0.648 4.608 3.960 0.000 0.000 0.312 189 G HA3 0.648 4.608 3.960 0.000 0.000 0.312 189 G C -1.883 173.218 174.900 0.335 0.000 1.230 189 G CA -0.693 44.537 45.100 0.218 0.000 0.968 189 G HN 1.080 nan 8.290 nan 0.000 0.481 190 W N 1.213 122.474 121.300 -0.064 0.000 2.957 190 W HA 0.634 5.294 4.660 0.000 0.000 0.336 190 W C -1.786 174.516 176.519 -0.362 0.000 1.087 190 W CA -0.651 56.626 57.345 -0.113 0.000 1.235 190 W CB 1.784 31.139 29.460 -0.174 0.000 1.399 190 W HN 0.691 nan 8.180 nan 0.000 0.480 191 H N 3.110 121.597 119.070 -0.971 0.000 3.083 191 H HA 0.175 4.731 4.556 0.000 0.000 0.339 191 H C -1.004 173.731 175.328 -0.988 0.000 1.020 191 H CA -0.662 54.943 56.048 -0.739 0.000 1.360 191 H CB 1.990 31.548 29.762 -0.341 0.000 1.811 191 H HN 0.322 nan 8.280 nan 0.000 0.493 192 D N 1.367 121.368 120.400 -0.665 0.000 2.350 192 D HA 0.490 5.131 4.640 0.000 0.000 0.238 192 D C -1.065 174.836 176.300 -0.666 0.000 0.989 192 D CA -0.580 53.187 54.000 -0.389 0.000 0.921 192 D CB 1.774 42.648 40.800 0.123 0.000 1.297 192 D HN 0.266 nan 8.370 nan 0.000 0.490 193 Y N -1.887 118.454 120.300 0.068 0.000 2.588 193 Y HA 0.422 4.972 4.550 0.000 0.000 0.343 193 Y C -2.385 173.555 175.900 0.067 0.000 1.065 193 Y CA -2.743 55.387 58.100 0.050 0.000 1.038 193 Y CB 2.035 40.506 38.460 0.017 0.000 1.297 193 Y HN 0.250 nan 8.280 nan 0.000 0.467 194 P HA 0.147 nan 4.420 nan 0.000 0.263 194 P C -0.866 176.513 177.300 0.131 0.000 1.601 194 P CA 0.501 63.681 63.100 0.134 0.000 1.161 194 P CB -0.151 31.606 31.700 0.095 0.000 1.730 195 M N 0.819 120.506 119.600 0.145 0.000 3.147 195 M HA 0.720 5.200 4.480 0.000 0.000 0.276 195 M C -0.910 175.477 176.300 0.145 0.000 1.211 195 M CA -0.849 54.524 55.300 0.123 0.000 0.820 195 M CB 1.009 33.673 32.600 0.107 0.000 1.621 195 M HN 0.047 nan 8.290 nan 0.000 0.507 196 G N -1.024 107.859 108.800 0.139 0.000 2.990 196 G HA2 0.460 4.420 3.960 0.000 0.000 0.208 196 G HA3 0.460 4.420 3.960 0.000 0.000 0.208 196 G C -1.280 173.761 174.900 0.234 0.000 1.334 196 G CA -0.551 44.654 45.100 0.175 0.000 1.024 196 G HN 0.892 nan 8.290 nan 0.000 0.574 197 H N 1.167 120.328 119.070 0.152 0.000 3.847 197 H HA 0.248 4.804 4.556 0.000 0.000 0.228 197 H C 0.524 176.050 175.328 0.330 0.000 1.313 197 H CA 0.887 57.075 56.048 0.233 0.000 1.530 197 H CB -0.781 29.103 29.762 0.203 0.000 1.732 197 H HN 0.563 nan 8.280 nan 0.000 0.631 198 E N 0.135 120.473 120.200 0.231 0.000 2.415 198 E HA 0.495 4.845 4.350 0.000 0.000 0.271 198 E C -1.670 174.955 176.600 0.041 0.000 1.094 198 E CA -1.132 55.312 56.400 0.073 0.000 0.881 198 E CB 1.036 30.757 29.700 0.036 0.000 1.581 198 E HN 0.078 nan 8.360 nan 0.000 0.460 199 V N 0.935 120.795 119.914 -0.089 0.000 2.815 199 V HA 0.650 4.770 4.120 0.000 0.000 0.314 199 V C -0.501 175.519 176.094 -0.124 0.000 1.064 199 V CA -0.160 62.093 62.300 -0.078 0.000 0.952 199 V CB 1.787 33.558 31.823 -0.086 0.000 1.020 199 V HN 0.811 nan 8.190 nan 0.000 0.439 200 S N 2.675 118.262 115.700 -0.189 0.000 2.599 200 S HA 0.534 5.004 4.470 0.000 0.000 0.294 200 S C 0.287 174.746 174.600 -0.235 0.000 1.094 200 S CA -0.584 57.488 58.200 -0.214 0.000 0.931 200 S CB 1.821 64.865 63.200 -0.261 0.000 1.093 200 S HN 0.560 nan 8.310 nan 0.000 0.488 201 L N 1.277 122.373 121.223 -0.210 0.000 2.042 201 L HA 0.025 4.365 4.340 0.000 0.000 0.210 201 L C 2.469 179.049 176.870 -0.483 0.000 1.076 201 L CA 2.100 56.788 54.840 -0.254 0.000 0.749 201 L CB -0.906 41.026 42.059 -0.213 0.000 0.893 201 L HN 1.010 nan 8.230 nan 0.000 0.432 202 E N -0.541 119.397 120.200 -0.437 0.000 2.077 202 E HA -0.303 4.047 4.350 0.000 0.000 0.193 202 E C 2.077 178.492 176.600 -0.307 0.000 0.989 202 E CA 1.393 57.553 56.400 -0.401 0.000 0.800 202 E CB -0.070 29.539 29.700 -0.152 0.000 0.746 202 E HN 0.709 nan 8.360 nan 0.000 0.452 203 E N 0.253 120.138 120.200 -0.525 0.000 2.085 203 E HA -0.211 4.139 4.350 0.000 0.000 0.194 203 E C 2.053 178.569 176.600 -0.140 0.000 0.994 203 E CA 1.256 57.295 56.400 -0.603 0.000 0.801 203 E CB 0.002 29.177 29.700 -0.874 0.000 0.743 203 E HN 0.202 nan 8.360 nan 0.000 0.453 204 I N 1.243 121.772 120.570 -0.068 0.000 2.226 204 I HA -0.240 3.930 4.170 0.000 0.000 0.245 204 I C 2.209 178.456 176.117 0.216 0.000 1.100 204 I CA 1.578 62.942 61.300 0.106 0.000 1.374 204 I CB -1.828 36.242 38.000 0.117 0.000 1.057 204 I HN 0.310 nan 8.210 nan 0.000 0.413 205 H N 0.561 119.640 119.070 0.015 0.000 2.352 205 H HA -0.170 4.386 4.556 0.000 0.000 0.299 205 H C 1.833 177.206 175.328 0.075 0.000 1.097 205 H CA 1.109 57.181 56.048 0.041 0.000 1.311 205 H CB 0.119 29.895 29.762 0.023 0.000 1.377 205 H HN 0.373 nan 8.280 nan 0.000 0.504 206 D N 0.862 121.374 120.400 0.186 0.000 2.104 206 D HA -0.137 4.503 4.640 0.000 0.000 0.194 206 D C 2.252 178.698 176.300 0.244 0.000 0.994 206 D CA 0.994 55.092 54.000 0.164 0.000 0.830 206 D CB -0.134 40.716 40.800 0.083 0.000 0.959 206 D HN 0.396 nan 8.370 nan 0.000 0.452 207 I N 1.104 121.801 120.570 0.212 0.000 2.179 207 I HA -0.171 3.999 4.170 0.000 0.000 0.242 207 I C 2.663 178.971 176.117 0.317 0.000 1.088 207 I CA 1.351 62.791 61.300 0.233 0.000 1.357 207 I CB -0.517 37.617 38.000 0.223 0.000 1.051 207 I HN 0.001 nan 8.210 nan 0.000 0.409 208 G N 0.453 109.410 108.800 0.262 0.000 2.422 208 G HA2 -0.214 3.747 3.960 0.000 0.000 0.218 208 G HA3 -0.214 3.747 3.960 0.000 0.000 0.218 208 G C 1.868 176.897 174.900 0.215 0.000 1.146 208 G CA 0.835 46.072 45.100 0.227 0.000 0.769 208 G HN 0.487 nan 8.290 nan 0.000 0.547 209 A N 0.248 123.199 122.820 0.218 0.000 1.851 209 A HA -0.119 4.202 4.320 0.000 0.000 0.216 209 A C 2.177 179.904 177.584 0.239 0.000 1.195 209 A CA 1.706 53.860 52.037 0.195 0.000 0.622 209 A CB -1.009 18.110 19.000 0.199 0.000 0.831 209 A HN 0.544 nan 8.150 nan 0.000 0.444 210 W N 0.512 121.878 121.300 0.109 0.000 2.321 210 W HA -0.210 4.450 4.660 0.000 0.000 0.306 210 W C 1.870 178.432 176.519 0.072 0.000 1.217 210 W CA 2.133 59.536 57.345 0.097 0.000 1.257 210 W CB -0.247 29.279 29.460 0.110 0.000 1.145 210 W HN 0.295 nan 8.180 nan 0.000 0.509 211 L N -0.070 121.373 121.223 0.365 0.000 2.005 211 L HA -0.188 4.152 4.340 0.000 0.000 0.207 211 L C 2.675 179.574 176.870 0.048 0.000 1.072 211 L CA 1.668 56.629 54.840 0.203 0.000 0.744 211 L CB -0.934 41.298 42.059 0.289 0.000 0.895 211 L HN -0.149 nan 8.230 nan 0.000 0.433 212 R N -0.012 120.536 120.500 0.079 0.000 2.154 212 R HA -0.238 4.102 4.340 0.000 0.000 0.248 212 R C 2.259 178.546 176.300 -0.021 0.000 1.155 212 R CA 1.521 57.641 56.100 0.035 0.000 0.979 212 R CB -0.236 30.093 30.300 0.048 0.000 0.869 212 R HN 0.250 nan 8.270 nan 0.000 0.452 213 K N 0.074 120.438 120.400 -0.059 0.000 2.288 213 K HA -0.046 4.274 4.320 0.000 0.000 0.201 213 K C 1.525 178.017 176.600 -0.179 0.000 1.048 213 K CA 0.952 57.172 56.287 -0.113 0.000 0.956 213 K CB 0.283 32.699 32.500 -0.140 0.000 0.746 213 K HN 0.109 nan 8.250 nan 0.000 0.461 214 R N -0.953 119.406 120.500 -0.235 0.000 2.373 214 R HA 0.276 4.616 4.340 0.000 0.000 0.221 214 R C 0.269 176.479 176.300 -0.150 0.000 0.893 214 R CA -0.084 55.860 56.100 -0.261 0.000 1.049 214 R CB 0.692 30.697 30.300 -0.492 0.000 1.119 214 R HN 0.024 nan 8.270 nan 0.000 0.535 215 L N 0.000 121.170 121.223 -0.088 0.000 2.949 215 L HA 0.000 4.340 4.340 0.000 0.000 0.249 215 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 215 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502