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_B 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 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.222 58.200 0.036 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 3 E N 1.739 121.973 120.200 0.055 0.000 2.277 3 E HA 0.499 4.851 4.350 0.003 0.000 0.274 3 E C -2.585 174.066 176.600 0.085 0.000 1.022 3 E CA -2.005 54.435 56.400 0.066 0.000 0.853 3 E CB 0.838 30.569 29.700 0.051 0.000 1.086 3 E HN 0.339 nan 8.360 nan 0.000 0.397 4 P HA 0.018 nan 4.420 nan 0.000 0.267 4 P C -0.396 176.964 177.300 0.101 0.000 1.205 4 P CA -0.400 62.772 63.100 0.120 0.000 0.765 4 P CB 0.264 32.032 31.700 0.113 0.000 0.828 5 L N 5.304 126.595 121.223 0.113 0.000 2.331 5 L HA 0.398 4.739 4.340 0.003 0.000 0.278 5 L C -0.782 176.150 176.870 0.102 0.000 1.106 5 L CA 0.124 55.019 54.840 0.091 0.000 0.824 5 L CB -0.246 41.864 42.059 0.086 0.000 1.142 5 L HN 0.260 nan 8.230 nan 0.000 0.443 6 I N 5.626 126.246 120.570 0.084 0.000 2.646 6 I HA 0.349 4.521 4.170 0.003 0.000 0.299 6 I C -0.772 175.398 176.117 0.089 0.000 1.036 6 I CA -0.677 60.680 61.300 0.096 0.000 1.074 6 I CB 1.969 40.016 38.000 0.079 0.000 1.258 6 I HN 0.488 nan 8.210 nan 0.000 0.430 7 L N 4.723 126.020 121.223 0.124 0.000 2.384 7 L HA 0.366 4.707 4.340 0.003 0.000 0.261 7 L C -0.455 176.491 176.870 0.127 0.000 1.024 7 L CA -0.497 54.406 54.840 0.105 0.000 0.899 7 L CB 0.862 42.979 42.059 0.096 0.000 1.243 7 L HN 0.550 nan 8.230 nan 0.000 0.449 8 D N 2.175 122.626 120.400 0.085 0.000 2.360 8 D HA 0.544 5.186 4.640 0.003 0.000 0.242 8 D C -0.346 176.000 176.300 0.077 0.000 1.184 8 D CA 0.209 54.256 54.000 0.078 0.000 0.930 8 D CB 1.947 42.778 40.800 0.052 0.000 1.161 8 D HN 0.535 nan 8.370 nan 0.000 0.447 9 A N 1.903 124.766 122.820 0.072 0.000 2.422 9 A HA 0.535 4.856 4.320 0.003 0.000 0.302 9 A C -2.634 174.977 177.584 0.044 0.000 1.041 9 A CA -1.266 50.810 52.037 0.065 0.000 0.708 9 A CB 1.803 20.858 19.000 0.091 0.000 1.257 9 A HN 0.394 nan 8.150 nan 0.000 0.414 10 P HA 0.012 nan 4.420 nan 0.000 0.264 10 P C -0.529 176.785 177.300 0.023 0.000 1.193 10 P CA 0.281 63.395 63.100 0.025 0.000 0.763 10 P CB 0.237 31.949 31.700 0.020 0.000 0.810 11 N N -0.388 118.323 118.700 0.018 0.000 2.667 11 N HA -0.184 4.558 4.740 0.003 0.000 0.263 11 N C 0.150 175.670 175.510 0.017 0.000 1.038 11 N CA 0.978 54.037 53.050 0.015 0.000 0.749 11 N CB -1.161 37.334 38.487 0.012 0.000 0.892 11 N HN 0.655 nan 8.380 nan 0.000 0.546 12 A N 1.175 124.006 122.820 0.019 0.000 2.462 12 A HA 0.254 4.575 4.320 0.003 0.000 0.243 12 A C 1.152 178.741 177.584 0.008 0.000 1.076 12 A CA 0.348 52.396 52.037 0.019 0.000 0.773 12 A CB 0.364 19.377 19.000 0.022 0.000 1.010 12 A HN 0.477 nan 8.150 nan 0.000 0.493 13 D N -0.328 120.074 120.400 0.004 0.000 2.563 13 D HA 0.450 5.092 4.640 0.003 0.000 0.256 13 D C -0.190 176.100 176.300 -0.017 0.000 1.400 13 D CA 0.736 54.733 54.000 -0.006 0.000 0.800 13 D CB -0.150 40.648 40.800 -0.003 0.000 1.145 13 D HN 0.830 nan 8.370 nan 0.000 0.501 14 A N -0.538 122.268 122.820 -0.022 0.000 2.608 14 A HA 0.644 4.965 4.320 0.003 0.000 0.292 14 A C -1.774 175.765 177.584 -0.074 0.000 1.066 14 A CA -0.647 51.361 52.037 -0.047 0.000 0.676 14 A CB 1.755 20.730 19.000 -0.043 0.000 1.277 14 A HN 0.289 nan 8.150 nan 0.000 0.413 15 C N 1.254 120.483 119.300 -0.118 0.000 2.782 15 C HA 0.768 5.229 4.460 0.003 0.000 0.328 15 C C -1.426 173.413 174.990 -0.252 0.000 1.145 15 C CA -0.420 58.495 59.018 -0.172 0.000 1.358 15 C CB 0.205 27.878 27.740 -0.112 0.000 1.841 15 C HN 0.699 nan 8.230 nan 0.000 0.477 16 I N 6.268 126.583 120.570 -0.424 0.000 2.410 16 I HA 0.423 4.595 4.170 0.003 0.000 0.286 16 I C -0.517 175.456 176.117 -0.240 0.000 1.009 16 I CA -0.314 60.728 61.300 -0.430 0.000 1.111 16 I CB 1.404 38.904 38.000 -0.834 0.000 1.262 16 I HN 0.513 nan 8.210 nan 0.000 0.443 17 I N 6.155 126.646 120.570 -0.131 0.000 2.306 17 I HA 0.215 4.387 4.170 0.003 0.000 0.288 17 I C -0.639 175.479 176.117 0.001 0.000 1.036 17 I CA -0.297 60.980 61.300 -0.039 0.000 1.221 17 I CB 0.844 38.784 38.000 -0.099 0.000 1.385 17 I HN 0.504 nan 8.210 nan 0.000 0.472 18 W N 7.941 129.211 121.300 -0.051 0.000 2.478 18 W HA 0.523 5.185 4.660 0.003 0.000 0.318 18 W C -1.588 174.904 176.519 -0.045 0.000 1.062 18 W CA -0.748 56.551 57.345 -0.077 0.000 1.210 18 W CB 1.681 31.129 29.460 -0.020 0.000 1.325 18 W HN 0.201 nan 8.180 nan 0.000 0.496 19 L N 4.674 125.962 121.223 0.109 0.000 2.334 19 L HA 0.293 4.635 4.340 0.003 0.000 0.273 19 L C 0.569 177.643 176.870 0.340 0.000 1.013 19 L CA -0.732 54.185 54.840 0.128 0.000 0.816 19 L CB 1.349 43.174 42.059 -0.390 0.000 1.278 19 L HN 0.489 nan 8.230 nan 0.000 0.431 20 H N -0.273 119.186 119.070 0.649 0.000 2.408 20 H HA 0.753 5.310 4.556 0.003 0.000 0.345 20 H C 0.452 176.209 175.328 0.716 0.000 1.547 20 H CA -0.512 55.953 56.048 0.695 0.000 1.447 20 H CB 0.054 30.144 29.762 0.546 0.000 1.686 20 H HN 0.608 nan 8.280 nan 0.000 0.625 21 G N -0.712 108.621 108.800 0.888 0.000 2.543 21 G HA2 0.322 4.283 3.960 0.003 0.000 0.290 21 G HA3 0.322 4.283 3.960 0.003 0.000 0.290 21 G C -0.739 174.499 174.900 0.563 0.000 1.310 21 G CA -0.794 44.732 45.100 0.711 0.000 1.025 21 G HN 0.677 nan 8.290 nan 0.000 0.502 22 L N 0.666 122.105 121.223 0.361 0.000 2.499 22 L HA 0.447 4.788 4.340 0.003 0.000 0.273 22 L C 1.264 178.251 176.870 0.195 0.000 1.195 22 L CA 1.277 56.236 54.840 0.198 0.000 0.882 22 L CB 0.175 42.303 42.059 0.115 0.000 1.133 22 L HN 1.419 nan 8.230 nan 0.000 0.483 23 G N 3.951 112.822 108.800 0.119 0.000 2.374 23 G HA2 0.150 4.112 3.960 0.003 0.000 0.289 23 G HA3 0.150 4.112 3.960 0.003 0.000 0.289 23 G C -0.045 174.880 174.900 0.042 0.000 1.004 23 G CA 0.372 45.515 45.100 0.073 0.000 1.292 23 G HN 1.364 nan 8.290 nan 0.000 0.502 24 A N 0.022 122.792 122.820 -0.083 0.000 2.566 24 A HA 0.805 5.126 4.320 0.003 0.000 0.292 24 A C -0.572 176.707 177.584 -0.509 0.000 1.112 24 A CA -0.152 51.769 52.037 -0.194 0.000 0.707 24 A CB 1.521 20.516 19.000 -0.009 0.000 1.302 24 A HN 0.547 nan 8.150 nan 0.000 0.409 25 D N -0.301 119.918 120.400 -0.303 0.000 2.210 25 D HA 0.369 5.010 4.640 0.003 0.000 0.249 25 D C 1.616 177.814 176.300 -0.170 0.000 1.078 25 D CA -0.361 53.492 54.000 -0.245 0.000 0.875 25 D CB 1.081 41.806 40.800 -0.124 0.000 1.175 25 D HN 0.512 nan 8.370 nan 0.000 0.440 26 R N 1.199 121.660 120.500 -0.064 0.000 2.226 26 R HA -0.199 4.143 4.340 0.003 0.000 0.246 26 R C 1.269 177.633 176.300 0.107 0.000 1.161 26 R CA 1.860 58.045 56.100 0.141 0.000 0.997 26 R CB -1.228 29.165 30.300 0.155 0.000 0.870 26 R HN 0.499 nan 8.270 nan 0.000 0.465 27 T N -2.344 112.219 114.554 0.016 0.000 3.072 27 T HA -0.071 4.280 4.350 0.003 0.000 0.266 27 T C 1.213 175.874 174.700 -0.066 0.000 1.127 27 T CA 0.999 63.088 62.100 -0.018 0.000 1.107 27 T CB -0.064 68.777 68.868 -0.044 0.000 0.910 27 T HN 0.154 nan 8.240 nan 0.000 0.513 28 D N 1.038 121.398 120.400 -0.067 0.000 2.133 28 D HA -0.091 4.551 4.640 0.003 0.000 0.195 28 D C 0.741 176.792 176.300 -0.416 0.000 0.997 28 D CA 1.096 54.972 54.000 -0.207 0.000 0.840 28 D CB -0.357 40.353 40.800 -0.150 0.000 0.947 28 D HN 0.552 nan 8.370 nan 0.000 0.452 29 F N -0.216 119.628 119.950 -0.177 0.000 2.641 29 F HA 0.262 4.790 4.527 0.002 0.000 0.302 29 F C 1.828 177.416 175.800 -0.353 0.000 1.098 29 F CA -0.273 57.507 58.000 -0.367 0.000 1.318 29 F CB 0.196 38.797 39.000 -0.666 0.000 1.035 29 F HN -0.189 nan 8.300 nan 0.000 0.551 30 K N 1.402 121.720 120.400 -0.135 0.000 2.009 30 K HA -0.155 4.166 4.320 0.003 0.000 0.210 30 K C -0.848 175.638 176.600 -0.191 0.000 1.049 30 K CA 1.797 58.004 56.287 -0.133 0.000 0.929 30 K CB -0.952 31.492 32.500 -0.093 0.000 0.714 30 K HN 0.082 nan 8.250 nan 0.000 0.440 31 P HA -0.163 nan 4.420 nan 0.000 0.215 31 P C 1.311 178.476 177.300 -0.225 0.000 1.153 31 P CA 1.110 64.093 63.100 -0.194 0.000 0.853 31 P CB 0.079 31.662 31.700 -0.194 0.000 0.788 32 V N 0.024 119.777 119.914 -0.268 0.000 2.307 32 V HA -0.244 3.877 4.120 0.003 0.000 0.245 32 V C 2.452 178.304 176.094 -0.403 0.000 1.045 32 V CA 2.133 64.262 62.300 -0.286 0.000 1.024 32 V CB -1.759 29.895 31.823 -0.280 0.000 0.651 32 V HN 0.099 nan 8.190 nan 0.000 0.449 33 A N 0.148 122.670 122.820 -0.497 0.000 1.849 33 A HA -0.321 4.001 4.320 0.003 0.000 0.217 33 A C 2.138 179.285 177.584 -0.729 0.000 1.202 33 A CA 2.307 53.868 52.037 -0.794 0.000 0.629 33 A CB -0.789 17.923 19.000 -0.480 0.000 0.834 33 A HN 0.618 nan 8.150 nan 0.000 0.447 34 E N -0.435 119.521 120.200 -0.406 0.000 2.147 34 E HA -0.224 4.128 4.350 0.003 0.000 0.199 34 E C 2.267 178.726 176.600 -0.235 0.000 1.005 34 E CA 1.194 57.433 56.400 -0.270 0.000 0.810 34 E CB -0.348 29.249 29.700 -0.171 0.000 0.736 34 E HN 0.650 nan 8.360 nan 0.000 0.460 35 A N 1.167 123.851 122.820 -0.226 0.000 1.841 35 A HA -0.119 4.202 4.320 0.003 0.000 0.214 35 A C 2.206 179.705 177.584 -0.142 0.000 1.195 35 A CA 0.935 52.882 52.037 -0.151 0.000 0.611 35 A CB -0.707 18.224 19.000 -0.116 0.000 0.835 35 A HN 0.137 nan 8.150 nan 0.000 0.443 36 L N -0.596 120.516 121.223 -0.186 0.000 2.187 36 L HA -0.254 4.088 4.340 0.003 0.000 0.213 36 L C 2.779 179.621 176.870 -0.047 0.000 1.100 36 L CA 1.645 56.442 54.840 -0.072 0.000 0.765 36 L CB -0.401 41.669 42.059 0.018 0.000 0.904 36 L HN 0.599 nan 8.230 nan 0.000 0.437 37 Q N -0.167 119.501 119.800 -0.220 0.000 2.291 37 Q HA -0.159 4.183 4.340 0.003 0.000 0.205 37 Q C 2.219 178.219 176.000 -0.001 0.000 0.970 37 Q CA 1.001 56.769 55.803 -0.057 0.000 0.876 37 Q CB 0.126 28.779 28.738 -0.142 0.000 0.935 37 Q HN 0.545 nan 8.270 nan 0.000 0.455 38 M N -0.780 118.799 119.600 -0.034 0.000 2.349 38 M HA -0.057 4.425 4.480 0.003 0.000 0.266 38 M C 2.110 178.413 176.300 0.005 0.000 1.076 38 M CA 0.814 56.104 55.300 -0.017 0.000 1.126 38 M CB 0.051 32.629 32.600 -0.037 0.000 1.392 38 M HN 0.232 nan 8.290 nan 0.000 0.440 39 V N -0.142 119.784 119.914 0.020 0.000 2.878 39 V HA 0.124 4.245 4.120 0.003 0.000 0.250 39 V C 0.813 176.944 176.094 0.063 0.000 1.075 39 V CA 0.756 63.077 62.300 0.035 0.000 1.096 39 V CB 0.101 31.948 31.823 0.040 0.000 0.724 39 V HN 0.389 nan 8.190 nan 0.000 0.467 40 L N 2.425 123.706 121.223 0.098 0.000 2.495 40 L HA 0.448 4.790 4.340 0.003 0.000 0.248 40 L C -1.831 175.117 176.870 0.129 0.000 1.229 40 L CA -1.138 53.778 54.840 0.127 0.000 0.942 40 L CB 1.656 43.837 42.059 0.204 0.000 1.242 40 L HN 0.120 nan 8.230 nan 0.000 0.484 41 P HA -0.062 nan 4.420 nan 0.000 0.237 41 P C 0.976 178.317 177.300 0.069 0.000 1.178 41 P CA 0.631 63.771 63.100 0.066 0.000 0.766 41 P CB 0.442 32.165 31.700 0.038 0.000 0.876 42 S N -2.530 113.210 115.700 0.068 0.000 2.539 42 S HA 0.140 4.612 4.470 0.003 0.000 0.221 42 S C 0.608 175.243 174.600 0.059 0.000 0.987 42 S CA -0.273 57.958 58.200 0.052 0.000 0.929 42 S CB -0.795 62.425 63.200 0.032 0.000 0.832 42 S HN -0.076 nan 8.310 nan 0.000 0.492 43 T N 3.152 117.767 114.554 0.101 0.000 2.767 43 T HA 0.414 4.766 4.350 0.003 0.000 0.284 43 T C -0.244 174.548 174.700 0.154 0.000 0.973 43 T CA -0.623 61.530 62.100 0.087 0.000 0.996 43 T CB 1.436 70.363 68.868 0.099 0.000 0.927 43 T HN 0.419 nan 8.240 nan 0.000 0.456 44 R N 2.305 122.834 120.500 0.048 0.000 2.531 44 R HA 0.483 4.824 4.340 0.003 0.000 0.273 44 R C -1.367 174.936 176.300 0.006 0.000 1.070 44 R CA -0.350 55.807 56.100 0.096 0.000 1.112 44 R CB 0.446 30.767 30.300 0.035 0.000 1.049 44 R HN 0.449 nan 8.270 nan 0.000 0.508 45 F N 4.026 124.008 119.950 0.054 0.000 2.518 45 F HA 0.467 4.995 4.527 0.002 0.000 0.323 45 F C -0.227 175.619 175.800 0.077 0.000 1.129 45 F CA -0.629 57.418 58.000 0.078 0.000 0.920 45 F CB 1.744 40.787 39.000 0.073 0.000 1.160 45 F HN 0.276 nan 8.300 nan 0.000 0.440 46 I N 5.581 126.252 120.570 0.168 0.000 2.382 46 I HA 0.319 4.490 4.170 0.003 0.000 0.286 46 I C -0.933 175.308 176.117 0.207 0.000 1.002 46 I CA -0.527 60.864 61.300 0.151 0.000 1.135 46 I CB 1.374 39.418 38.000 0.072 0.000 1.288 46 I HN 0.364 nan 8.210 nan 0.000 0.448 47 L N 8.601 129.960 121.223 0.226 0.000 2.335 47 L HA 0.416 4.757 4.340 0.003 0.000 0.268 47 L C -2.224 174.810 176.870 0.274 0.000 1.037 47 L CA -1.688 53.318 54.840 0.277 0.000 0.895 47 L CB 0.577 42.796 42.059 0.266 0.000 1.266 47 L HN 0.262 nan 8.230 nan 0.000 0.439 48 P HA 0.028 nan 4.420 nan 0.000 0.273 48 P C -0.940 176.633 177.300 0.455 0.000 1.250 48 P CA -0.416 62.877 63.100 0.321 0.000 0.793 48 P CB 1.120 33.005 31.700 0.308 0.000 1.011 49 Q N 0.600 120.618 119.800 0.363 0.000 2.348 49 Q HA 0.541 4.883 4.340 0.003 0.000 0.265 49 Q C -0.868 175.172 176.000 0.066 0.000 0.998 49 Q CA -0.745 55.243 55.803 0.309 0.000 0.831 49 Q CB 0.773 29.596 28.738 0.142 0.000 1.251 49 Q HN 0.546 nan 8.270 nan 0.000 0.456 50 A N 6.635 129.275 122.820 -0.299 0.000 2.511 50 A HA 0.426 4.747 4.320 0.003 0.000 0.242 50 A C -2.102 175.238 177.584 -0.407 0.000 1.069 50 A CA -0.745 50.561 52.037 -1.218 0.000 0.763 50 A CB -0.432 17.398 19.000 -1.951 0.000 1.001 50 A HN 0.755 nan 8.150 nan 0.000 0.498 51 P HA 0.145 nan 4.420 nan 0.000 0.275 51 P C -0.393 176.842 177.300 -0.109 0.000 1.266 51 P CA -0.336 62.697 63.100 -0.112 0.000 0.793 51 P CB 0.620 32.296 31.700 -0.040 0.000 1.074 52 S N 0.530 116.197 115.700 -0.054 0.000 2.465 52 S HA 0.275 4.746 4.470 0.003 0.000 0.279 52 S C 0.037 174.629 174.600 -0.013 0.000 1.201 52 S CA -0.247 57.932 58.200 -0.035 0.000 1.053 52 S CB 0.041 63.230 63.200 -0.018 0.000 0.953 52 S HN 0.344 nan 8.310 nan 0.000 0.488 53 Q N 0.975 120.770 119.800 -0.007 0.000 2.484 53 Q HA 0.683 5.024 4.340 0.003 0.000 0.285 53 Q C -0.860 175.159 176.000 0.033 0.000 1.097 53 Q CA -0.955 54.856 55.803 0.014 0.000 0.802 53 Q CB 1.999 30.745 28.738 0.014 0.000 1.444 53 Q HN 0.728 nan 8.270 nan 0.000 0.429 54 A N 0.875 123.720 122.820 0.042 0.000 2.401 54 A HA 0.432 4.754 4.320 0.003 0.000 0.259 54 A C -0.465 177.142 177.584 0.039 0.000 1.103 54 A CA -0.271 51.800 52.037 0.058 0.000 0.789 54 A CB 0.332 19.364 19.000 0.054 0.000 1.035 54 A HN 0.396 nan 8.150 nan 0.000 0.491 55 V N 4.320 124.254 119.914 0.035 0.000 2.275 55 V HA 0.101 4.223 4.120 0.003 0.000 0.272 55 V C 1.364 177.421 176.094 -0.062 0.000 1.028 55 V CA 0.068 62.358 62.300 -0.017 0.000 0.810 55 V CB -0.016 31.787 31.823 -0.032 0.000 1.043 55 V HN 1.120 nan 8.190 nan 0.000 0.453 56 T N 3.300 117.821 114.554 -0.055 0.000 2.594 56 T HA -0.257 4.094 4.350 0.003 0.000 0.266 56 T C 1.903 176.506 174.700 -0.163 0.000 1.070 56 T CA 2.431 64.482 62.100 -0.082 0.000 1.166 56 T CB -0.094 68.733 68.868 -0.067 0.000 0.862 56 T HN 0.424 nan 8.240 nan 0.000 0.436 57 V N 1.730 121.495 119.914 -0.249 0.000 2.982 57 V HA -0.082 4.040 4.120 0.003 0.000 0.265 57 V C 0.757 176.633 176.094 -0.363 0.000 1.122 57 V CA 1.469 63.500 62.300 -0.449 0.000 1.143 57 V CB -0.708 30.663 31.823 -0.753 0.000 0.726 57 V HN 0.507 nan 8.190 nan 0.000 0.507 58 N N -0.491 118.034 118.700 -0.293 0.000 2.908 58 N HA 0.420 5.162 4.740 0.003 0.000 0.316 58 N C 0.989 176.209 175.510 -0.483 0.000 1.619 58 N CA 0.350 53.141 53.050 -0.432 0.000 1.045 58 N CB 0.920 39.122 38.487 -0.475 0.000 1.357 58 N HN 0.415 nan 8.380 nan 0.000 0.501 59 G N 1.025 109.671 108.800 -0.257 0.000 5.206 59 G HA2 -0.358 3.604 3.960 0.003 0.000 0.328 59 G HA3 -0.358 3.604 3.960 0.003 0.000 0.328 59 G C 0.657 175.548 174.900 -0.015 0.000 1.382 59 G CA 0.424 45.469 45.100 -0.091 0.000 0.994 59 G HN 0.625 nan 8.290 nan 0.000 0.800 60 G N -2.418 106.424 108.800 0.069 0.000 4.731 60 G HA2 0.327 4.289 3.960 0.003 0.000 0.219 60 G HA3 0.327 4.289 3.960 0.003 0.000 0.219 60 G C 0.028 175.065 174.900 0.228 0.000 0.668 60 G CA 0.367 45.529 45.100 0.104 0.000 0.964 60 G HN 0.641 nan 8.290 nan 0.000 0.679 61 W N 0.796 122.095 121.300 -0.003 0.000 2.364 61 W HA 0.374 5.036 4.660 0.003 0.000 0.343 61 W C 0.475 176.989 176.519 -0.008 0.000 1.237 61 W CA -0.539 56.805 57.345 -0.002 0.000 1.319 61 W CB 0.340 29.801 29.460 0.002 0.000 1.179 61 W HN -0.049 nan 8.180 nan 0.000 0.578 62 V N 6.219 126.258 119.914 0.208 0.000 2.333 62 V HA 0.409 4.530 4.120 0.003 0.000 0.274 62 V C 0.476 176.629 176.094 0.098 0.000 1.028 62 V CA -0.658 61.708 62.300 0.109 0.000 0.851 62 V CB 0.114 31.968 31.823 0.051 0.000 1.000 62 V HN 0.497 nan 8.190 nan 0.000 0.456 63 M N 4.719 124.370 119.600 0.084 0.000 2.716 63 M HA 0.722 5.204 4.480 0.003 0.000 0.278 63 M C -3.170 173.128 176.300 -0.003 0.000 1.281 63 M CA -2.354 52.982 55.300 0.059 0.000 0.814 63 M CB 2.181 34.853 32.600 0.121 0.000 1.719 63 M HN 0.113 nan 8.290 nan 0.000 0.457 64 P HA 0.217 nan 4.420 nan 0.000 0.271 64 P C -1.112 176.101 177.300 -0.146 0.000 1.233 64 P CA 0.408 63.448 63.100 -0.101 0.000 0.764 64 P CB 0.713 32.360 31.700 -0.087 0.000 0.825 65 S N 2.316 117.871 115.700 -0.240 0.000 2.540 65 S HA 0.382 4.854 4.470 0.003 0.000 0.275 65 S C -0.112 174.303 174.600 -0.308 0.000 1.123 65 S CA -0.574 57.479 58.200 -0.244 0.000 0.907 65 S CB 0.538 63.677 63.200 -0.102 0.000 1.081 65 S HN 0.365 nan 8.310 nan 0.000 0.476 66 W N 2.803 124.042 121.300 -0.101 0.000 2.539 66 W HA 0.235 4.897 4.660 0.003 0.000 0.281 66 W C 0.187 176.765 176.519 0.099 0.000 1.220 66 W CA -0.144 57.187 57.345 -0.022 0.000 1.332 66 W CB 0.219 29.653 29.460 -0.043 0.000 1.095 66 W HN 0.743 nan 8.180 nan 0.000 0.571 67 Y N -2.254 118.186 120.300 0.234 0.000 2.581 67 Y HA 0.439 4.990 4.550 0.002 0.000 0.337 67 Y C -1.210 174.747 175.900 0.094 0.000 1.108 67 Y CA -2.438 55.745 58.100 0.138 0.000 1.033 67 Y CB 0.357 38.885 38.460 0.114 0.000 1.318 67 Y HN -0.347 nan 8.280 nan 0.000 0.459 68 D N 1.753 122.306 120.400 0.255 0.000 2.350 68 D HA 0.344 4.986 4.640 0.003 0.000 0.249 68 D C -0.789 175.632 176.300 0.203 0.000 1.119 68 D CA 0.084 54.170 54.000 0.144 0.000 0.886 68 D CB 0.776 41.629 40.800 0.088 0.000 1.195 68 D HN 0.622 nan 8.370 nan 0.000 0.437 69 I N 4.977 125.608 120.570 0.102 0.000 2.307 69 I HA 0.066 4.238 4.170 0.003 0.000 0.289 69 I C 0.598 176.688 176.117 -0.044 0.000 1.021 69 I CA -0.569 60.781 61.300 0.084 0.000 1.224 69 I CB 1.347 39.372 38.000 0.042 0.000 1.376 69 I HN 0.396 nan 8.210 nan 0.000 0.470 70 L N 6.450 127.654 121.223 -0.032 0.000 2.492 70 L HA 0.334 4.676 4.340 0.003 0.000 0.223 70 L C 0.725 177.502 176.870 -0.155 0.000 1.132 70 L CA 0.458 55.251 54.840 -0.080 0.000 0.850 70 L CB -0.358 41.680 42.059 -0.034 0.000 0.966 70 L HN 0.723 nan 8.230 nan 0.000 0.454 71 A N -2.736 119.965 122.820 -0.198 0.000 2.585 71 A HA 0.412 4.734 4.320 0.003 0.000 0.299 71 A C -0.134 177.317 177.584 -0.222 0.000 1.047 71 A CA -0.719 51.154 52.037 -0.274 0.000 0.723 71 A CB -0.199 18.728 19.000 -0.122 0.000 1.275 71 A HN -0.032 nan 8.150 nan 0.000 0.408 72 F N 0.993 120.923 119.950 -0.034 0.000 2.307 72 F HA 0.090 4.618 4.527 0.002 0.000 0.301 72 F C 1.506 177.274 175.800 -0.053 0.000 1.076 72 F CA 2.089 60.056 58.000 -0.054 0.000 1.383 72 F CB 0.107 39.069 39.000 -0.063 0.000 1.055 72 F HN 0.499 nan 8.300 nan 0.000 0.526 73 S N -1.649 114.110 115.700 0.098 0.000 2.533 73 S HA 0.540 5.011 4.470 0.003 0.000 0.271 73 S C -2.351 172.265 174.600 0.026 0.000 1.143 73 S CA -1.233 56.999 58.200 0.054 0.000 0.891 73 S CB 1.263 64.497 63.200 0.056 0.000 1.105 73 S HN -0.274 nan 8.310 nan 0.000 0.468 74 P HA 0.490 nan 4.420 nan 0.000 0.329 74 P C 0.553 177.875 177.300 0.037 0.000 1.319 74 P CA -0.232 62.883 63.100 0.026 0.000 0.742 74 P CB 0.268 31.982 31.700 0.024 0.000 1.564 75 A N -0.548 122.304 122.820 0.053 0.000 1.898 75 A HA -0.102 4.220 4.320 0.003 0.000 0.214 75 A C 2.225 179.893 177.584 0.139 0.000 1.183 75 A CA 1.324 53.430 52.037 0.116 0.000 0.622 75 A CB -0.991 18.101 19.000 0.154 0.000 0.824 75 A HN 0.239 nan 8.150 nan 0.000 0.444 76 R N 0.342 120.884 120.500 0.070 0.000 2.285 76 R HA 0.091 4.432 4.340 0.003 0.000 0.213 76 R C 1.257 177.569 176.300 0.020 0.000 1.068 76 R CA 0.753 56.870 56.100 0.029 0.000 1.004 76 R CB -0.803 29.505 30.300 0.013 0.000 0.873 76 R HN 0.372 nan 8.270 nan 0.000 0.467 77 A N 1.126 123.967 122.820 0.035 0.000 2.855 77 A HA 0.137 4.458 4.320 0.003 0.000 0.246 77 A C -0.158 177.450 177.584 0.040 0.000 1.871 77 A CA 0.225 52.275 52.037 0.022 0.000 1.569 77 A CB -1.520 17.484 19.000 0.007 0.000 0.836 77 A HN 0.361 nan 8.150 nan 0.000 0.625 78 I N -3.990 116.597 120.570 0.028 0.000 3.074 78 I HA 0.468 4.640 4.170 0.003 0.000 0.310 78 I C -0.546 175.581 176.117 0.016 0.000 1.153 78 I CA -1.542 59.792 61.300 0.056 0.000 0.993 78 I CB 1.412 39.424 38.000 0.021 0.000 1.237 78 I HN 0.026 nan 8.210 nan 0.000 0.443 79 D N 2.617 123.059 120.400 0.070 0.000 2.344 79 D HA 0.054 4.696 4.640 0.003 0.000 0.253 79 D C 0.606 176.910 176.300 0.006 0.000 1.255 79 D CA 0.387 54.417 54.000 0.050 0.000 0.894 79 D CB 1.008 41.862 40.800 0.090 0.000 1.067 79 D HN 0.842 nan 8.370 nan 0.000 0.492 80 E N 2.580 122.759 120.200 -0.036 0.000 2.268 80 E HA -0.145 4.207 4.350 0.003 0.000 0.195 80 E C 0.595 177.186 176.600 -0.015 0.000 0.995 80 E CA 0.712 57.064 56.400 -0.079 0.000 0.836 80 E CB 0.445 30.103 29.700 -0.071 0.000 0.763 80 E HN 0.491 nan 8.360 nan 0.000 0.491 81 D N 0.186 120.604 120.400 0.029 0.000 2.194 81 D HA -0.107 4.534 4.640 0.003 0.000 0.204 81 D C 1.767 178.121 176.300 0.090 0.000 0.964 81 D CA 0.686 54.721 54.000 0.058 0.000 0.846 81 D CB -0.016 40.815 40.800 0.053 0.000 0.962 81 D HN 0.313 nan 8.370 nan 0.000 0.490 82 Q N 0.161 120.028 119.800 0.111 0.000 2.119 82 Q HA -0.099 4.243 4.340 0.003 0.000 0.201 82 Q C 2.200 178.327 176.000 0.211 0.000 0.972 82 Q CA 0.470 56.371 55.803 0.163 0.000 0.847 82 Q CB -0.041 28.810 28.738 0.189 0.000 0.903 82 Q HN 0.166 nan 8.270 nan 0.000 0.433 83 L N 1.674 122.999 121.223 0.171 0.000 1.989 83 L HA -0.194 4.148 4.340 0.003 0.000 0.211 83 L C 1.661 178.627 176.870 0.159 0.000 1.071 83 L CA 1.839 56.759 54.840 0.133 0.000 0.749 83 L CB -0.759 41.182 42.059 -0.196 0.000 0.890 83 L HN 0.139 nan 8.230 nan 0.000 0.431 84 N N 0.104 118.888 118.700 0.140 0.000 2.205 84 N HA -0.161 4.581 4.740 0.003 0.000 0.186 84 N C 1.755 177.349 175.510 0.140 0.000 1.015 84 N CA 1.440 54.594 53.050 0.172 0.000 0.862 84 N CB -0.341 38.231 38.487 0.141 0.000 0.986 84 N HN 0.583 nan 8.380 nan 0.000 0.429 85 A N 0.937 123.841 122.820 0.139 0.000 1.835 85 A HA -0.109 4.212 4.320 0.003 0.000 0.215 85 A C 2.525 180.205 177.584 0.159 0.000 1.199 85 A CA 1.916 54.034 52.037 0.135 0.000 0.615 85 A CB -0.905 18.177 19.000 0.136 0.000 0.838 85 A HN 0.284 nan 8.150 nan 0.000 0.444 86 S N 0.296 116.128 115.700 0.220 0.000 2.374 86 S HA -0.146 4.325 4.470 0.003 0.000 0.227 86 S C 2.291 176.963 174.600 0.120 0.000 1.037 86 S CA 1.431 59.789 58.200 0.264 0.000 1.024 86 S CB -0.693 62.778 63.200 0.453 0.000 0.861 86 S HN 0.856 nan 8.310 nan 0.000 0.456 87 A N 2.335 125.215 122.820 0.099 0.000 1.917 87 A HA -0.237 4.084 4.320 0.003 0.000 0.219 87 A C 1.858 179.458 177.584 0.027 0.000 1.182 87 A CA 1.948 54.007 52.037 0.036 0.000 0.633 87 A CB -0.829 18.221 19.000 0.083 0.000 0.819 87 A HN 0.402 nan 8.150 nan 0.000 0.448 88 D N -0.576 119.864 120.400 0.066 0.000 2.178 88 D HA -0.150 4.492 4.640 0.003 0.000 0.201 88 D C 2.133 178.467 176.300 0.056 0.000 0.980 88 D CA 1.350 55.387 54.000 0.063 0.000 0.842 88 D CB -0.375 40.468 40.800 0.073 0.000 0.948 88 D HN 0.649 nan 8.370 nan 0.000 0.472 89 Q N 0.150 119.995 119.800 0.075 0.000 2.170 89 Q HA -0.084 4.257 4.340 0.003 0.000 0.203 89 Q C 2.344 178.365 176.000 0.035 0.000 0.976 89 Q CA 0.743 56.595 55.803 0.082 0.000 0.858 89 Q CB 0.248 29.077 28.738 0.153 0.000 0.907 89 Q HN 0.201 nan 8.270 nan 0.000 0.433 90 V N 0.890 120.793 119.914 -0.019 0.000 2.302 90 V HA -0.217 3.905 4.120 0.003 0.000 0.243 90 V C 2.151 178.177 176.094 -0.113 0.000 1.036 90 V CA 1.298 63.543 62.300 -0.092 0.000 1.020 90 V CB -0.483 31.238 31.823 -0.170 0.000 0.657 90 V HN 0.332 nan 8.190 nan 0.000 0.453 91 I N 0.894 121.408 120.570 -0.093 0.000 2.300 91 I HA -0.334 3.837 4.170 0.003 0.000 0.252 91 I C 2.650 178.764 176.117 -0.005 0.000 1.119 91 I CA 1.551 62.812 61.300 -0.066 0.000 1.384 91 I CB -0.686 37.381 38.000 0.113 0.000 1.062 91 I HN 0.338 nan 8.210 nan 0.000 0.426 92 A N 1.415 124.242 122.820 0.012 0.000 1.841 92 A HA -0.195 4.127 4.320 0.003 0.000 0.216 92 A C 2.283 179.870 177.584 0.004 0.000 1.199 92 A CA 1.545 53.599 52.037 0.027 0.000 0.621 92 A CB -1.047 17.976 19.000 0.038 0.000 0.835 92 A HN 0.350 nan 8.150 nan 0.000 0.445 93 L N -0.377 120.839 121.223 -0.012 0.000 2.051 93 L HA -0.283 4.059 4.340 0.003 0.000 0.214 93 L C 2.540 179.375 176.870 -0.059 0.000 1.076 93 L CA 1.668 56.493 54.840 -0.025 0.000 0.758 93 L CB -0.644 41.398 42.059 -0.028 0.000 0.890 93 L HN 0.455 nan 8.230 nan 0.000 0.433 94 I N -0.412 120.086 120.570 -0.121 0.000 2.076 94 I HA -0.354 3.817 4.170 0.003 0.000 0.237 94 I C 2.248 178.324 176.117 -0.068 0.000 1.059 94 I CA 1.624 62.818 61.300 -0.176 0.000 1.317 94 I CB -0.606 37.138 38.000 -0.426 0.000 1.037 94 I HN 0.317 nan 8.210 nan 0.000 0.398 95 D N 0.482 120.879 120.400 -0.004 0.000 2.133 95 D HA -0.252 4.390 4.640 0.003 0.000 0.195 95 D C 1.990 178.303 176.300 0.021 0.000 0.997 95 D CA 1.389 55.417 54.000 0.047 0.000 0.840 95 D CB -0.370 40.477 40.800 0.078 0.000 0.947 95 D HN 0.459 nan 8.370 nan 0.000 0.452 96 E N 0.260 120.466 120.200 0.010 0.000 2.070 96 E HA -0.225 4.127 4.350 0.003 0.000 0.197 96 E C 2.024 178.625 176.600 0.003 0.000 1.004 96 E CA 1.044 57.450 56.400 0.010 0.000 0.805 96 E CB 0.212 29.918 29.700 0.010 0.000 0.744 96 E HN 0.137 nan 8.360 nan 0.000 0.451 97 Q N 0.168 119.962 119.800 -0.010 0.000 2.084 97 Q HA -0.187 4.154 4.340 0.003 0.000 0.202 97 Q C 2.195 178.189 176.000 -0.010 0.000 0.978 97 Q CA 1.326 57.119 55.803 -0.017 0.000 0.844 97 Q CB -0.492 28.222 28.738 -0.040 0.000 0.898 97 Q HN 0.096 nan 8.270 nan 0.000 0.426 98 R N 0.880 121.378 120.500 -0.003 0.000 2.120 98 R HA -0.059 4.283 4.340 0.003 0.000 0.234 98 R C 1.958 178.263 176.300 0.008 0.000 1.123 98 R CA 1.505 57.609 56.100 0.007 0.000 0.975 98 R CB -0.658 29.659 30.300 0.029 0.000 0.866 98 R HN 0.235 nan 8.270 nan 0.000 0.446 99 A N 0.808 123.634 122.820 0.010 0.000 1.873 99 A HA -0.115 4.206 4.320 0.003 0.000 0.215 99 A C 1.633 179.221 177.584 0.007 0.000 1.186 99 A CA 1.529 53.572 52.037 0.010 0.000 0.616 99 A CB -0.364 18.644 19.000 0.013 0.000 0.823 99 A HN 0.348 nan 8.150 nan 0.000 0.442 100 K N -0.754 119.649 120.400 0.005 0.000 2.643 100 K HA 0.123 4.445 4.320 0.003 0.000 0.193 100 K C 1.006 177.607 176.600 0.002 0.000 1.027 100 K CA 0.499 56.789 56.287 0.004 0.000 1.033 100 K CB -0.400 32.103 32.500 0.005 0.000 0.827 100 K HN 0.743 nan 8.250 nan 0.000 0.500 101 G N 1.333 110.133 108.800 0.001 0.000 2.176 101 G HA2 -0.220 3.741 3.960 0.003 0.000 0.253 101 G HA3 -0.220 3.741 3.960 0.003 0.000 0.253 101 G C 0.213 175.110 174.900 -0.006 0.000 0.979 101 G CA -0.360 44.739 45.100 -0.001 0.000 0.641 101 G HN 0.197 nan 8.290 nan 0.000 0.530 102 I N 1.702 122.267 120.570 -0.009 0.000 2.588 102 I HA 0.493 4.664 4.170 0.003 0.000 0.283 102 I C 1.196 177.303 176.117 -0.018 0.000 1.119 102 I CA -0.044 61.246 61.300 -0.017 0.000 1.419 102 I CB 0.689 38.672 38.000 -0.027 0.000 1.394 102 I HN 0.375 nan 8.210 nan 0.000 0.562 103 A N 4.901 127.708 122.820 -0.021 0.000 2.340 103 A HA 0.568 4.890 4.320 0.003 0.000 0.268 103 A C 1.208 178.776 177.584 -0.027 0.000 1.100 103 A CA 0.206 52.231 52.037 -0.021 0.000 0.803 103 A CB 0.635 19.622 19.000 -0.022 0.000 1.043 103 A HN 0.936 nan 8.150 nan 0.000 0.488 104 A N 1.352 124.161 122.820 -0.018 0.000 1.852 104 A HA -0.193 4.128 4.320 0.003 0.000 0.217 104 A C 1.551 179.110 177.584 -0.041 0.000 1.215 104 A CA 2.305 54.331 52.037 -0.019 0.000 0.641 104 A CB -0.978 18.020 19.000 -0.004 0.000 0.838 104 A HN 0.843 nan 8.150 nan 0.000 0.450 105 E N -0.282 119.893 120.200 -0.041 0.000 2.455 105 E HA -0.117 4.234 4.350 0.003 0.000 0.202 105 E C 1.486 178.050 176.600 -0.060 0.000 1.045 105 E CA 0.832 57.201 56.400 -0.052 0.000 0.872 105 E CB -0.212 29.458 29.700 -0.050 0.000 0.792 105 E HN 0.596 nan 8.360 nan 0.000 0.542 106 R N -0.091 120.375 120.500 -0.056 0.000 2.546 106 R HA 0.332 4.673 4.340 0.003 0.000 0.320 106 R C -0.198 176.059 176.300 -0.073 0.000 1.021 106 R CA -0.104 55.960 56.100 -0.060 0.000 1.088 106 R CB 0.583 30.855 30.300 -0.047 0.000 1.278 106 R HN 0.114 nan 8.270 nan 0.000 0.557 107 I N 1.444 121.965 120.570 -0.082 0.000 2.404 107 I HA 0.402 4.573 4.170 0.003 0.000 0.293 107 I C -0.364 175.682 176.117 -0.119 0.000 0.992 107 I CA -0.707 60.528 61.300 -0.108 0.000 1.149 107 I CB 1.853 39.783 38.000 -0.116 0.000 1.315 107 I HN -0.111 nan 8.210 nan 0.000 0.446 108 I N 6.525 127.014 120.570 -0.135 0.000 2.582 108 I HA 0.406 4.578 4.170 0.003 0.000 0.292 108 I C -0.676 175.335 176.117 -0.176 0.000 1.066 108 I CA -0.650 60.577 61.300 -0.122 0.000 1.053 108 I CB 2.292 40.258 38.000 -0.057 0.000 1.241 108 I HN 0.288 nan 8.210 nan 0.000 0.421 109 L N 5.176 126.277 121.223 -0.203 0.000 2.322 109 L HA 0.855 5.196 4.340 0.003 0.000 0.279 109 L C -0.092 176.572 176.870 -0.342 0.000 1.036 109 L CA -0.593 54.091 54.840 -0.260 0.000 0.807 109 L CB 1.624 43.521 42.059 -0.271 0.000 1.226 109 L HN 0.664 nan 8.230 nan 0.000 0.433 110 A N 1.613 124.160 122.820 -0.456 0.000 2.455 110 A HA 0.895 5.217 4.320 0.003 0.000 0.300 110 A C -0.510 176.590 177.584 -0.807 0.000 1.040 110 A CA -0.326 51.232 52.037 -0.798 0.000 0.697 110 A CB 2.017 20.209 19.000 -1.347 0.000 1.265 110 A HN 0.798 nan 8.150 nan 0.000 0.407 111 G N 0.195 108.563 108.800 -0.720 0.000 2.766 111 G HA2 0.564 4.525 3.960 0.003 0.000 0.297 111 G HA3 0.564 4.525 3.960 0.003 0.000 0.297 111 G C -1.582 173.191 174.900 -0.210 0.000 1.431 111 G CA -0.461 44.380 45.100 -0.430 0.000 1.042 111 G HN 1.016 nan 8.290 nan 0.000 0.542 112 F N 2.884 122.746 119.950 -0.147 0.000 2.422 112 F HA 0.643 5.171 4.527 0.002 0.000 0.333 112 F C 1.246 177.118 175.800 0.120 0.000 1.095 112 F CA 0.905 58.923 58.000 0.032 0.000 1.038 112 F CB 1.998 41.160 39.000 0.270 0.000 1.156 112 F HN 0.939 nan 8.300 nan 0.000 0.483 113 S N 2.690 118.000 115.700 -0.651 0.000 4.137 113 S HA -0.474 3.998 4.470 0.003 0.000 0.541 113 S C 1.739 176.395 174.600 0.093 0.000 1.855 113 S CA 2.088 60.148 58.200 -0.235 0.000 4.197 113 S CB -1.673 61.455 63.200 -0.120 0.000 0.627 113 S HN 0.992 nan 8.310 nan 0.000 0.490 114 Q N 0.890 120.809 119.800 0.198 0.000 2.135 114 Q HA -0.068 4.274 4.340 0.003 0.000 0.204 114 Q C 2.244 178.309 176.000 0.108 0.000 0.981 114 Q CA 2.031 57.960 55.803 0.210 0.000 0.856 114 Q CB -1.104 27.724 28.738 0.150 0.000 0.902 114 Q HN 0.787 nan 8.270 nan 0.000 0.425 115 G N -0.134 108.705 108.800 0.065 0.000 2.446 115 G HA2 -0.265 3.696 3.960 0.003 0.000 0.217 115 G HA3 -0.265 3.696 3.960 0.003 0.000 0.217 115 G C 1.303 176.044 174.900 -0.265 0.000 1.168 115 G CA 0.747 45.696 45.100 -0.252 0.000 0.771 115 G HN 0.537 nan 8.290 nan 0.000 0.551 116 G N 1.019 109.728 108.800 -0.152 0.000 2.422 116 G HA2 0.048 4.009 3.960 0.003 0.000 0.218 116 G HA3 0.048 4.009 3.960 0.003 0.000 0.218 116 G C 2.030 176.834 174.900 -0.160 0.000 1.146 116 G CA 1.525 46.522 45.100 -0.172 0.000 0.769 116 G HN 0.664 nan 8.290 nan 0.000 0.547 117 A N 0.388 123.124 122.820 -0.141 0.000 1.865 117 A HA 0.001 4.322 4.320 0.003 0.000 0.217 117 A C 2.608 180.104 177.584 -0.148 0.000 1.191 117 A CA 2.005 53.907 52.037 -0.225 0.000 0.623 117 A CB -0.840 18.032 19.000 -0.213 0.000 0.826 117 A HN 0.296 nan 8.150 nan 0.000 0.444 118 V N 0.396 120.242 119.914 -0.114 0.000 2.380 118 V HA -0.279 3.843 4.120 0.003 0.000 0.251 118 V C 2.667 178.668 176.094 -0.155 0.000 1.063 118 V CA 2.188 64.402 62.300 -0.142 0.000 1.055 118 V CB -1.085 30.495 31.823 -0.405 0.000 0.657 118 V HN 0.613 nan 8.190 nan 0.000 0.455 119 V N -2.765 117.021 119.914 -0.214 0.000 2.649 119 V HA -0.031 4.091 4.120 0.003 0.000 0.248 119 V C 2.170 178.205 176.094 -0.098 0.000 1.054 119 V CA 1.138 63.318 62.300 -0.200 0.000 1.073 119 V CB -0.654 31.008 31.823 -0.268 0.000 0.699 119 V HN 0.399 nan 8.190 nan 0.000 0.463 120 L N -0.006 121.198 121.223 -0.031 0.000 2.017 120 L HA -0.185 4.157 4.340 0.003 0.000 0.208 120 L C 2.900 179.971 176.870 0.335 0.000 1.073 120 L CA 2.492 57.435 54.840 0.172 0.000 0.745 120 L CB -0.923 41.152 42.059 0.026 0.000 0.894 120 L HN 0.493 nan 8.230 nan 0.000 0.432 121 H N -0.518 118.594 119.070 0.071 0.000 2.319 121 H HA -0.184 4.373 4.556 0.002 0.000 0.299 121 H C 2.121 177.519 175.328 0.117 0.000 1.092 121 H CA 1.936 58.074 56.048 0.150 0.000 1.302 121 H CB 0.299 30.058 29.762 -0.004 0.000 1.373 121 H HN 0.278 nan 8.280 nan 0.000 0.497 122 T N 0.619 115.158 114.554 -0.025 0.000 2.652 122 T HA -0.181 4.170 4.350 0.003 0.000 0.267 122 T C 2.187 176.820 174.700 -0.111 0.000 1.039 122 T CA 1.486 63.516 62.100 -0.118 0.000 1.153 122 T CB -0.602 68.178 68.868 -0.146 0.000 0.863 122 T HN 0.521 nan 8.240 nan 0.000 0.428 123 A N 0.586 123.286 122.820 -0.199 0.000 1.898 123 A HA 0.058 4.379 4.320 0.003 0.000 0.216 123 A C 1.664 179.001 177.584 -0.412 0.000 1.181 123 A CA 1.319 53.109 52.037 -0.412 0.000 0.620 123 A CB -0.629 17.921 19.000 -0.749 0.000 0.819 123 A HN 0.524 nan 8.150 nan 0.000 0.442 124 F N -1.689 118.355 119.950 0.157 0.000 2.678 124 F HA 0.292 4.822 4.527 0.005 0.000 0.305 124 F C 2.118 177.923 175.800 0.009 0.000 1.090 124 F CA -0.027 58.044 58.000 0.118 0.000 1.272 124 F CB 0.466 39.456 39.000 -0.017 0.000 1.060 124 F HN 0.033 nan 8.300 nan 0.000 0.576 125 R N -1.042 119.508 120.500 0.083 0.000 2.428 125 R HA 0.298 4.640 4.340 0.003 0.000 0.193 125 R C 1.950 178.155 176.300 -0.158 0.000 0.852 125 R CA 0.168 56.230 56.100 -0.063 0.000 1.055 125 R CB 0.070 30.310 30.300 -0.100 0.000 1.343 125 R HN 0.146 nan 8.270 nan 0.000 0.655 126 R N -0.482 119.889 120.500 -0.214 0.000 2.064 126 R HA 0.153 4.495 4.340 0.003 0.000 0.210 126 R C 0.005 176.320 176.300 0.024 0.000 1.221 126 R CA -0.024 56.006 56.100 -0.117 0.000 1.055 126 R CB 0.060 30.266 30.300 -0.156 0.000 0.946 126 R HN -0.090 nan 8.270 nan 0.000 0.459 127 Y N 0.980 121.236 120.300 -0.075 0.000 2.717 127 Y HA -0.075 4.476 4.550 0.002 0.000 0.330 127 Y C 0.814 176.763 175.900 0.082 0.000 1.217 127 Y CA 0.061 58.142 58.100 -0.033 0.000 1.506 127 Y CB 1.124 39.532 38.460 -0.087 0.000 1.268 127 Y HN 0.227 nan 8.280 nan 0.000 0.561 128 A N 4.410 127.032 122.820 -0.330 0.000 1.984 128 A HA 0.022 4.344 4.320 0.003 0.000 0.214 128 A C 0.779 178.258 177.584 -0.174 0.000 1.173 128 A CA 0.391 52.337 52.037 -0.151 0.000 0.673 128 A CB -0.195 18.691 19.000 -0.189 0.000 0.830 128 A HN 0.808 nan 8.150 nan 0.000 0.453 129 Q N 0.358 119.795 119.800 -0.605 0.000 2.260 129 Q HA 0.345 4.687 4.340 0.003 0.000 0.238 129 Q C -2.454 173.439 176.000 -0.178 0.000 0.948 129 Q CA -2.285 53.316 55.803 -0.337 0.000 0.895 129 Q CB 0.939 29.488 28.738 -0.315 0.000 1.218 129 Q HN 0.263 nan 8.270 nan 0.000 0.470 130 P HA 0.013 nan 4.420 nan 0.000 0.269 130 P C -1.086 176.185 177.300 -0.048 0.000 1.215 130 P CA 0.082 63.088 63.100 -0.157 0.000 0.780 130 P CB 0.764 32.398 31.700 -0.110 0.000 0.898 131 L N 1.473 122.631 121.223 -0.108 0.000 2.286 131 L HA 0.431 4.772 4.340 0.003 0.000 0.265 131 L C 1.886 178.706 176.870 -0.084 0.000 1.012 131 L CA -0.285 54.493 54.840 -0.102 0.000 0.818 131 L CB 0.730 42.685 42.059 -0.175 0.000 1.337 131 L HN 0.549 nan 8.230 nan 0.000 0.438 132 G N -0.947 107.807 108.800 -0.077 0.000 2.683 132 G HA2 0.426 4.388 3.960 0.003 0.000 0.213 132 G HA3 0.426 4.388 3.960 0.003 0.000 0.213 132 G C 0.473 175.357 174.900 -0.025 0.000 1.142 132 G CA 0.751 45.815 45.100 -0.061 0.000 0.793 132 G HN 0.902 nan 8.290 nan 0.000 0.534 133 G N -2.006 106.796 108.800 0.004 0.000 2.324 133 G HA2 0.446 4.408 3.960 0.003 0.000 0.293 133 G HA3 0.446 4.408 3.960 0.003 0.000 0.293 133 G C -2.117 172.820 174.900 0.062 0.000 1.297 133 G CA -0.101 45.085 45.100 0.145 0.000 0.853 133 G HN 0.695 nan 8.290 nan 0.000 0.535 134 V N -0.128 119.844 119.914 0.097 0.000 2.969 134 V HA 0.640 4.762 4.120 0.003 0.000 0.304 134 V C -0.619 175.312 176.094 -0.272 0.000 1.192 134 V CA -0.634 61.603 62.300 -0.104 0.000 0.962 134 V CB 1.897 33.668 31.823 -0.087 0.000 1.045 134 V HN 0.779 nan 8.190 nan 0.000 0.428 135 L N 3.256 124.251 121.223 -0.381 0.000 2.325 135 L HA 0.856 5.198 4.340 0.003 0.000 0.281 135 L C 0.118 176.723 176.870 -0.443 0.000 1.004 135 L CA -0.620 53.910 54.840 -0.517 0.000 0.823 135 L CB 1.964 43.673 42.059 -0.584 0.000 1.236 135 L HN 0.807 nan 8.230 nan 0.000 0.415 136 A N 5.543 128.146 122.820 -0.362 0.000 2.316 136 A HA 0.555 4.876 4.320 0.003 0.000 0.324 136 A C -0.575 176.929 177.584 -0.133 0.000 1.375 136 A CA -0.441 51.477 52.037 -0.200 0.000 0.882 136 A CB 0.318 19.287 19.000 -0.052 0.000 1.152 136 A HN 0.552 nan 8.150 nan 0.000 0.512 137 L N 2.399 123.546 121.223 -0.127 0.000 2.268 137 L HA 0.227 4.569 4.340 0.003 0.000 0.289 137 L C 0.425 177.210 176.870 -0.142 0.000 1.064 137 L CA 0.095 54.930 54.840 -0.009 0.000 0.824 137 L CB 0.435 42.632 42.059 0.230 0.000 1.202 137 L HN 0.900 nan 8.230 nan 0.000 0.433 138 S N 1.782 117.308 115.700 -0.290 0.000 3.405 138 S HA -0.158 4.313 4.470 0.003 0.000 0.373 138 S C 0.565 174.974 174.600 -0.318 0.000 0.939 138 S CA 1.066 58.838 58.200 -0.714 0.000 1.295 138 S CB -0.909 61.864 63.200 -0.712 0.000 0.919 138 S HN 0.968 nan 8.310 nan 0.000 0.535 139 T N -1.453 113.136 114.554 0.058 0.000 2.573 139 T HA 0.886 5.238 4.350 0.003 0.000 0.259 139 T C -0.718 174.259 174.700 0.461 0.000 0.886 139 T CA -0.332 61.923 62.100 0.258 0.000 1.110 139 T CB 1.512 70.445 68.868 0.107 0.000 1.421 139 T HN 0.916 nan 8.240 nan 0.000 0.523 140 Y N -1.679 118.666 120.300 0.076 0.000 2.725 140 Y HA 0.823 5.374 4.550 0.001 0.000 0.333 140 Y C -1.321 174.511 175.900 -0.114 0.000 1.242 140 Y CA -2.049 56.064 58.100 0.022 0.000 1.059 140 Y CB 1.006 39.489 38.460 0.039 0.000 1.306 140 Y HN 0.984 nan 8.280 nan 0.000 0.454 141 A N 2.596 125.152 122.820 -0.440 0.000 2.802 141 A HA 0.503 4.824 4.320 0.003 0.000 0.344 141 A C -2.135 175.107 177.584 -0.570 0.000 1.215 141 A CA -1.591 49.960 52.037 -0.810 0.000 0.821 141 A CB -0.104 18.004 19.000 -1.486 0.000 1.099 141 A HN 0.608 nan 8.150 nan 0.000 0.479 142 P HA -0.175 nan 4.420 nan 0.000 0.220 142 P C 0.997 178.176 177.300 -0.202 0.000 1.144 142 P CA 1.975 64.897 63.100 -0.297 0.000 0.800 142 P CB -0.073 31.403 31.700 -0.373 0.000 0.772 143 T N -6.243 108.170 114.554 -0.234 0.000 3.176 143 T HA 0.218 4.569 4.350 0.003 0.000 0.263 143 T C 0.844 175.759 174.700 0.357 0.000 1.021 143 T CA -0.361 61.730 62.100 -0.015 0.000 0.905 143 T CB -0.682 68.094 68.868 -0.153 0.000 1.057 143 T HN -0.207 nan 8.240 nan 0.000 0.558 144 F N 2.924 122.867 119.950 -0.012 0.000 2.776 144 F HA 0.175 4.702 4.527 0.000 0.000 0.300 144 F C 1.887 177.685 175.800 -0.003 0.000 1.116 144 F CA -1.203 56.802 58.000 0.008 0.000 1.375 144 F CB -0.216 38.785 39.000 0.001 0.000 1.109 144 F HN 0.335 nan 8.300 nan 0.000 0.585 145 D N -0.304 120.200 120.400 0.172 0.000 2.133 145 D HA -0.196 4.445 4.640 0.003 0.000 0.195 145 D C -0.064 176.268 176.300 0.052 0.000 0.997 145 D CA 1.086 55.137 54.000 0.086 0.000 0.840 145 D CB -0.681 40.154 40.800 0.058 0.000 0.947 145 D HN 0.150 nan 8.370 nan 0.000 0.452 146 D N 0.634 121.071 120.400 0.061 0.000 2.393 146 D HA 0.422 5.064 4.640 0.003 0.000 0.232 146 D C -0.446 175.850 176.300 -0.007 0.000 1.192 146 D CA -0.280 53.736 54.000 0.028 0.000 0.882 146 D CB 1.309 42.134 40.800 0.042 0.000 1.038 146 D HN 0.122 nan 8.370 nan 0.000 0.499 147 L N 1.464 122.651 121.223 -0.060 0.000 2.543 147 L HA 0.525 4.867 4.340 0.003 0.000 0.265 147 L C -1.257 175.540 176.870 -0.123 0.000 0.945 147 L CA -0.301 54.455 54.840 -0.140 0.000 0.869 147 L CB 2.018 43.922 42.059 -0.259 0.000 1.294 147 L HN 0.346 nan 8.230 nan 0.000 0.405 148 A N 5.702 128.450 122.820 -0.121 0.000 3.415 148 A HA 0.466 4.788 4.320 0.003 0.000 0.244 148 A C -0.605 176.916 177.584 -0.105 0.000 0.988 148 A CA -0.458 51.520 52.037 -0.099 0.000 0.991 148 A CB -0.134 18.821 19.000 -0.074 0.000 1.240 148 A HN 0.563 nan 8.150 nan 0.000 0.541 149 L N 1.285 122.439 121.223 -0.115 0.000 2.573 149 L HA 0.056 4.398 4.340 0.003 0.000 0.290 149 L C 0.658 177.492 176.870 -0.061 0.000 1.247 149 L CA 0.193 54.983 54.840 -0.084 0.000 0.876 149 L CB -0.061 41.976 42.059 -0.037 0.000 1.123 149 L HN 0.748 nan 8.230 nan 0.000 0.505 150 D N 0.422 120.780 120.400 -0.071 0.000 2.387 150 D HA 0.074 4.715 4.640 0.003 0.000 0.251 150 D C 0.739 177.066 176.300 0.044 0.000 1.141 150 D CA -0.682 53.300 54.000 -0.031 0.000 0.987 150 D CB 0.695 41.461 40.800 -0.057 0.000 1.116 150 D HN 0.423 nan 8.370 nan 0.000 0.491 151 E N -0.214 120.008 120.200 0.035 0.000 2.147 151 E HA -0.278 4.074 4.350 0.003 0.000 0.199 151 E C 1.875 178.521 176.600 0.078 0.000 1.005 151 E CA 1.525 57.951 56.400 0.044 0.000 0.810 151 E CB -0.145 29.570 29.700 0.025 0.000 0.736 151 E HN 0.613 nan 8.360 nan 0.000 0.460 152 R N -0.935 119.638 120.500 0.122 0.000 2.073 152 R HA -0.114 4.228 4.340 0.003 0.000 0.229 152 R C 1.619 178.010 176.300 0.151 0.000 1.120 152 R CA 1.463 57.641 56.100 0.130 0.000 0.967 152 R CB -0.408 29.976 30.300 0.140 0.000 0.862 152 R HN 0.253 nan 8.270 nan 0.000 0.436 153 H N 0.355 119.463 119.070 0.063 0.000 2.559 153 H HA 0.066 4.624 4.556 0.002 0.000 0.273 153 H C 1.208 176.673 175.328 0.228 0.000 1.000 153 H CA 0.961 57.097 56.048 0.146 0.000 1.195 153 H CB 0.240 30.109 29.762 0.179 0.000 1.368 153 H HN 0.297 nan 8.280 nan 0.000 0.592 154 K N 0.079 120.607 120.400 0.214 0.000 2.314 154 K HA 0.084 4.405 4.320 0.003 0.000 0.198 154 K C 1.518 178.188 176.600 0.117 0.000 1.045 154 K CA 0.207 56.574 56.287 0.132 0.000 0.988 154 K CB 0.320 32.856 32.500 0.060 0.000 0.783 154 K HN 0.157 nan 8.250 nan 0.000 0.484 155 R N 0.931 121.490 120.500 0.098 0.000 2.339 155 R HA 0.099 4.441 4.340 0.003 0.000 0.199 155 R C 0.211 176.552 176.300 0.070 0.000 1.018 155 R CA 0.362 56.498 56.100 0.060 0.000 1.036 155 R CB -0.110 30.207 30.300 0.027 0.000 0.899 155 R HN 0.118 nan 8.270 nan 0.000 0.473 156 I N 3.639 124.289 120.570 0.134 0.000 2.301 156 I HA 0.174 4.346 4.170 0.003 0.000 0.292 156 I C -1.998 174.256 176.117 0.229 0.000 1.046 156 I CA -2.320 59.067 61.300 0.145 0.000 1.282 156 I CB 0.934 39.014 38.000 0.133 0.000 1.409 156 I HN -0.207 nan 8.210 nan 0.000 0.484 157 P HA 0.238 nan 4.420 nan 0.000 0.274 157 P C -0.746 176.794 177.300 0.401 0.000 1.231 157 P CA -0.109 63.157 63.100 0.277 0.000 0.790 157 P CB 1.860 33.686 31.700 0.210 0.000 0.951 158 V N 2.602 122.712 119.914 0.326 0.000 3.007 158 V HA 0.448 4.570 4.120 0.003 0.000 0.311 158 V C -0.453 175.512 176.094 -0.216 0.000 1.120 158 V CA -0.787 61.544 62.300 0.051 0.000 0.980 158 V CB 2.156 33.974 31.823 -0.010 0.000 1.033 158 V HN 0.419 nan 8.190 nan 0.000 0.429 159 L N 3.364 124.178 121.223 -0.681 0.000 2.404 159 L HA 0.627 4.969 4.340 0.003 0.000 0.272 159 L C -0.783 175.724 176.870 -0.605 0.000 0.980 159 L CA 0.020 54.416 54.840 -0.740 0.000 0.836 159 L CB 1.429 42.660 42.059 -1.379 0.000 1.238 159 L HN 0.700 nan 8.230 nan 0.000 0.408 160 H N 6.016 125.015 119.070 -0.119 0.000 2.458 160 H HA 0.664 5.221 4.556 0.002 0.000 0.330 160 H C -1.001 174.132 175.328 -0.326 0.000 1.111 160 H CA -0.531 55.473 56.048 -0.074 0.000 1.245 160 H CB 1.944 31.871 29.762 0.276 0.000 1.456 160 H HN 0.524 nan 8.280 nan 0.000 0.488 161 L N 2.147 123.269 121.223 -0.167 0.000 2.409 161 L HA 0.457 4.799 4.340 0.003 0.000 0.262 161 L C -0.677 176.130 176.870 -0.106 0.000 0.992 161 L CA -0.519 54.222 54.840 -0.165 0.000 0.817 161 L CB 2.646 44.746 42.059 0.068 0.000 1.350 161 L HN 0.632 nan 8.230 nan 0.000 0.411 162 H N -0.401 118.589 119.070 -0.132 0.000 3.037 162 H HA 0.568 5.126 4.556 0.004 0.000 0.336 162 H C -0.557 174.868 175.328 0.162 0.000 1.323 162 H CA -0.387 55.673 56.048 0.020 0.000 1.159 162 H CB 2.137 31.897 29.762 -0.004 0.000 1.882 162 H HN 0.734 nan 8.280 nan 0.000 0.535 163 G N 0.536 109.543 108.800 0.345 0.000 2.356 163 G HA2 0.307 4.269 3.960 0.003 0.000 0.298 163 G HA3 0.307 4.269 3.960 0.003 0.000 0.298 163 G C 0.291 175.386 174.900 0.324 0.000 1.145 163 G CA -0.239 45.046 45.100 0.308 0.000 0.850 163 G HN 0.618 nan 8.290 nan 0.000 0.487 164 S N 1.199 117.034 115.700 0.225 0.000 2.402 164 S HA -0.100 4.372 4.470 0.003 0.000 0.229 164 S C 1.887 176.572 174.600 0.142 0.000 1.021 164 S CA 0.849 59.151 58.200 0.169 0.000 0.974 164 S CB 0.040 63.313 63.200 0.123 0.000 0.800 164 S HN 0.623 nan 8.310 nan 0.000 0.484 165 Q N 1.368 121.253 119.800 0.141 0.000 2.280 165 Q HA 0.208 4.550 4.340 0.003 0.000 0.202 165 Q C -0.286 175.792 176.000 0.131 0.000 0.903 165 Q CA 0.011 55.881 55.803 0.111 0.000 0.948 165 Q CB -0.575 28.218 28.738 0.092 0.000 1.058 165 Q HN 0.403 nan 8.270 nan 0.000 0.493 166 D N 3.117 123.631 120.400 0.190 0.000 2.389 166 D HA -0.065 4.576 4.640 0.003 0.000 0.263 166 D C 0.038 176.417 176.300 0.132 0.000 1.255 166 D CA 0.299 54.431 54.000 0.221 0.000 0.914 166 D CB 0.632 41.652 40.800 0.366 0.000 1.116 166 D HN 0.187 nan 8.370 nan 0.000 0.502 167 D N 2.785 123.231 120.400 0.077 0.000 2.525 167 D HA 0.013 4.655 4.640 0.003 0.000 0.229 167 D C 0.810 177.071 176.300 -0.066 0.000 1.202 167 D CA -0.199 53.803 54.000 0.004 0.000 0.828 167 D CB 0.452 41.250 40.800 -0.004 0.000 1.008 167 D HN 0.201 nan 8.370 nan 0.000 0.493 168 V N -0.979 118.878 119.914 -0.094 0.000 3.305 168 V HA 0.133 4.255 4.120 0.003 0.000 0.247 168 V C 0.305 176.270 176.094 -0.214 0.000 1.426 168 V CA 0.091 62.238 62.300 -0.255 0.000 1.162 168 V CB 1.600 33.061 31.823 -0.603 0.000 0.961 168 V HN 0.055 nan 8.190 nan 0.000 0.449 169 V N 1.826 121.706 119.914 -0.057 0.000 2.419 169 V HA 0.388 4.509 4.120 0.003 0.000 0.287 169 V C -0.863 175.327 176.094 0.161 0.000 1.017 169 V CA -0.702 61.624 62.300 0.044 0.000 0.844 169 V CB 1.610 33.542 31.823 0.182 0.000 1.011 169 V HN 0.327 nan 8.190 nan 0.000 0.429 170 D N 6.960 127.376 120.400 0.026 0.000 2.472 170 D HA 0.057 4.699 4.640 0.003 0.000 0.248 170 D C -1.461 174.805 176.300 -0.057 0.000 1.174 170 D CA -1.079 52.921 54.000 0.001 0.000 0.883 170 D CB 2.067 42.845 40.800 -0.037 0.000 1.149 170 D HN 0.217 nan 8.370 nan 0.000 0.488 171 P HA -0.192 nan 4.420 nan 0.000 0.218 171 P C 0.887 178.037 177.300 -0.250 0.000 1.146 171 P CA 1.607 64.454 63.100 -0.422 0.000 0.820 171 P CB 0.216 31.841 31.700 -0.124 0.000 0.778 172 A N -0.634 122.101 122.820 -0.142 0.000 1.858 172 A HA -0.177 4.144 4.320 0.003 0.000 0.216 172 A C 2.194 179.728 177.584 -0.083 0.000 1.190 172 A CA 1.448 53.413 52.037 -0.120 0.000 0.617 172 A CB -1.611 17.340 19.000 -0.082 0.000 0.827 172 A HN 0.126 nan 8.150 nan 0.000 0.443 173 L N -0.616 120.587 121.223 -0.033 0.000 2.191 173 L HA -0.146 4.195 4.340 0.003 0.000 0.212 173 L C 2.721 179.650 176.870 0.099 0.000 1.103 173 L CA 0.874 55.742 54.840 0.047 0.000 0.769 173 L CB -0.662 41.437 42.059 0.067 0.000 0.908 173 L HN 0.546 nan 8.230 nan 0.000 0.438 174 G N -0.289 108.544 108.800 0.054 0.000 2.414 174 G HA2 -0.289 3.673 3.960 0.003 0.000 0.215 174 G HA3 -0.289 3.673 3.960 0.003 0.000 0.215 174 G C 1.677 176.688 174.900 0.185 0.000 1.188 174 G CA 0.572 45.783 45.100 0.186 0.000 0.783 174 G HN 0.184 nan 8.290 nan 0.000 0.537 175 R N 0.846 121.291 120.500 -0.092 0.000 2.096 175 R HA 0.109 4.450 4.340 0.003 0.000 0.235 175 R C 2.820 178.988 176.300 -0.219 0.000 1.127 175 R CA 1.599 57.403 56.100 -0.494 0.000 0.968 175 R CB -0.689 29.133 30.300 -0.797 0.000 0.861 175 R HN 0.264 nan 8.270 nan 0.000 0.440 176 A N 0.488 123.239 122.820 -0.115 0.000 1.884 176 A HA -0.254 4.068 4.320 0.003 0.000 0.219 176 A C 2.401 179.997 177.584 0.020 0.000 1.197 176 A CA 2.306 54.320 52.037 -0.038 0.000 0.637 176 A CB -1.376 17.624 19.000 0.001 0.000 0.827 176 A HN 0.509 nan 8.150 nan 0.000 0.450 177 A N -1.388 121.458 122.820 0.043 0.000 1.940 177 A HA -0.253 4.069 4.320 0.003 0.000 0.219 177 A C 2.152 179.749 177.584 0.022 0.000 1.176 177 A CA 2.047 54.137 52.037 0.088 0.000 0.631 177 A CB -0.915 18.118 19.000 0.054 0.000 0.814 177 A HN 0.826 nan 8.150 nan 0.000 0.446 178 H N 0.283 119.117 119.070 -0.394 0.000 2.299 178 H HA -0.118 4.442 4.556 0.006 0.000 0.302 178 H C 1.335 176.541 175.328 -0.204 0.000 1.078 178 H CA 1.861 57.532 56.048 -0.628 0.000 1.323 178 H CB -0.377 29.027 29.762 -0.596 0.000 1.381 178 H HN 0.383 nan 8.280 nan 0.000 0.498 179 D N 0.873 121.369 120.400 0.160 0.000 2.144 179 D HA -0.101 4.540 4.640 0.003 0.000 0.199 179 D C 2.267 178.566 176.300 -0.002 0.000 0.984 179 D CA 1.245 55.300 54.000 0.092 0.000 0.834 179 D CB -0.458 40.339 40.800 -0.005 0.000 0.955 179 D HN 0.501 nan 8.370 nan 0.000 0.465 180 A N 1.013 123.843 122.820 0.016 0.000 1.851 180 A HA -0.172 4.150 4.320 0.003 0.000 0.216 180 A C 2.439 179.962 177.584 -0.101 0.000 1.195 180 A CA 1.206 53.248 52.037 0.008 0.000 0.622 180 A CB -0.950 18.148 19.000 0.164 0.000 0.831 180 A HN 0.207 nan 8.150 nan 0.000 0.444 181 L N -0.940 120.207 121.223 -0.125 0.000 2.046 181 L HA -0.246 4.096 4.340 0.003 0.000 0.208 181 L C 2.914 179.657 176.870 -0.212 0.000 1.077 181 L CA 1.835 56.506 54.840 -0.282 0.000 0.747 181 L CB -0.581 41.305 42.059 -0.288 0.000 0.896 181 L HN 0.637 nan 8.230 nan 0.000 0.432 182 Q N 0.389 120.083 119.800 -0.177 0.000 2.030 182 Q HA -0.261 4.081 4.340 0.003 0.000 0.204 182 Q C 2.258 178.204 176.000 -0.091 0.000 0.986 182 Q CA 2.069 57.787 55.803 -0.142 0.000 0.843 182 Q CB -0.198 28.461 28.738 -0.131 0.000 0.904 182 Q HN 0.494 nan 8.270 nan 0.000 0.420 183 A N 0.334 123.107 122.820 -0.079 0.000 2.139 183 A HA -0.182 4.140 4.320 0.003 0.000 0.221 183 A C 1.626 179.165 177.584 -0.075 0.000 1.159 183 A CA 1.438 53.437 52.037 -0.063 0.000 0.662 183 A CB -0.260 18.707 19.000 -0.055 0.000 0.796 183 A HN 0.519 nan 8.150 nan 0.000 0.463 184 Q N -1.172 118.565 119.800 -0.105 0.000 2.220 184 Q HA 0.247 4.588 4.340 0.003 0.000 0.205 184 Q C 0.657 176.608 176.000 -0.082 0.000 0.865 184 Q CA 0.447 56.187 55.803 -0.105 0.000 0.960 184 Q CB 0.202 28.846 28.738 -0.157 0.000 1.097 184 Q HN 0.898 nan 8.270 nan 0.000 0.493 185 G N 1.146 109.904 108.800 -0.070 0.000 2.385 185 G HA2 -0.209 3.753 3.960 0.003 0.000 0.294 185 G HA3 -0.209 3.753 3.960 0.003 0.000 0.294 185 G C -0.354 174.523 174.900 -0.038 0.000 1.070 185 G CA -0.035 45.038 45.100 -0.043 0.000 1.172 185 G HN 0.174 nan 8.290 nan 0.000 0.516 186 V N 0.792 120.670 119.914 -0.059 0.000 2.540 186 V HA 0.413 4.535 4.120 0.003 0.000 0.302 186 V C 0.691 176.782 176.094 -0.005 0.000 1.035 186 V CA -0.839 61.439 62.300 -0.035 0.000 0.873 186 V CB 1.984 33.730 31.823 -0.128 0.000 0.992 186 V HN 0.612 nan 8.190 nan 0.000 0.428 187 E N 4.218 124.447 120.200 0.048 0.000 2.498 187 E HA 0.273 4.625 4.350 0.003 0.000 0.252 187 E C -0.629 176.033 176.600 0.103 0.000 1.025 187 E CA -0.036 56.410 56.400 0.076 0.000 0.938 187 E CB 0.767 30.526 29.700 0.098 0.000 0.947 187 E HN 0.642 nan 8.360 nan 0.000 0.478 188 V N 1.230 121.187 119.914 0.072 0.000 3.078 188 V HA 0.928 5.049 4.120 0.003 0.000 0.311 188 V C 0.000 176.188 176.094 0.156 0.000 1.138 188 V CA -0.371 61.974 62.300 0.075 0.000 1.007 188 V CB 1.867 33.643 31.823 -0.078 0.000 1.045 188 V HN 0.610 nan 8.190 nan 0.000 0.432 189 G N 1.142 110.056 108.800 0.190 0.000 2.533 189 G HA2 0.652 4.613 3.960 0.003 0.000 0.304 189 G HA3 0.652 4.613 3.960 0.003 0.000 0.304 189 G C -1.875 173.215 174.900 0.315 0.000 1.263 189 G CA -0.690 44.519 45.100 0.181 0.000 0.964 189 G HN 1.096 nan 8.290 nan 0.000 0.479 190 W N 1.211 122.469 121.300 -0.071 0.000 2.998 190 W HA 0.658 5.318 4.660 0.000 0.000 0.335 190 W C -1.778 174.537 176.519 -0.341 0.000 1.110 190 W CA -0.658 56.632 57.345 -0.092 0.000 1.230 190 W CB 1.864 31.245 29.460 -0.131 0.000 1.405 190 W HN 0.699 nan 8.180 nan 0.000 0.493 191 H N 2.910 121.419 119.070 -0.935 0.000 3.128 191 H HA 0.164 4.719 4.556 -0.002 0.000 0.336 191 H C -1.100 173.611 175.328 -1.028 0.000 1.026 191 H CA -0.691 54.915 56.048 -0.737 0.000 1.376 191 H CB 2.000 31.548 29.762 -0.358 0.000 1.882 191 H HN 0.326 nan 8.280 nan 0.000 0.479 192 D N 1.357 121.342 120.400 -0.692 0.000 2.350 192 D HA 0.516 5.157 4.640 0.003 0.000 0.238 192 D C -1.076 174.822 176.300 -0.670 0.000 0.989 192 D CA -0.582 53.167 54.000 -0.419 0.000 0.921 192 D CB 1.823 42.676 40.800 0.089 0.000 1.297 192 D HN 0.259 nan 8.370 nan 0.000 0.490 193 Y N -1.984 118.349 120.300 0.054 0.000 2.588 193 Y HA 0.425 4.984 4.550 0.014 0.000 0.343 193 Y C -2.419 173.516 175.900 0.059 0.000 1.065 193 Y CA -2.742 55.382 58.100 0.040 0.000 1.038 193 Y CB 1.975 40.439 38.460 0.007 0.000 1.297 193 Y HN 0.247 nan 8.280 nan 0.000 0.467 194 P HA 0.167 nan 4.420 nan 0.000 0.268 194 P C -0.902 176.474 177.300 0.127 0.000 1.541 194 P CA 0.462 63.640 63.100 0.130 0.000 1.093 194 P CB -0.153 31.602 31.700 0.092 0.000 1.551 195 M N 0.775 120.459 119.600 0.140 0.000 3.069 195 M HA 0.696 5.177 4.480 0.003 0.000 0.274 195 M C -0.792 175.592 176.300 0.140 0.000 1.146 195 M CA -0.862 54.509 55.300 0.118 0.000 0.807 195 M CB 0.961 33.623 32.600 0.104 0.000 1.621 195 M HN 0.043 nan 8.290 nan 0.000 0.521 196 G N -0.933 107.946 108.800 0.131 0.000 2.890 196 G HA2 0.435 4.396 3.960 0.003 0.000 0.189 196 G HA3 0.435 4.396 3.960 0.003 0.000 0.189 196 G C -1.239 173.794 174.900 0.220 0.000 1.342 196 G CA -0.463 44.738 45.100 0.167 0.000 1.026 196 G HN 0.878 nan 8.290 nan 0.000 0.579 197 H N 1.262 120.416 119.070 0.141 0.000 3.513 197 H HA 0.299 4.856 4.556 0.002 0.000 0.253 197 H C 0.464 175.984 175.328 0.320 0.000 1.514 197 H CA 0.696 56.872 56.048 0.213 0.000 1.565 197 H CB -0.725 29.142 29.762 0.175 0.000 1.776 197 H HN 0.567 nan 8.280 nan 0.000 0.562 198 E N 0.484 120.816 120.200 0.219 0.000 2.415 198 E HA 0.455 4.807 4.350 0.003 0.000 0.271 198 E C -1.712 174.913 176.600 0.042 0.000 1.094 198 E CA -1.103 55.344 56.400 0.079 0.000 0.881 198 E CB 0.984 30.706 29.700 0.035 0.000 1.581 198 E HN 0.097 nan 8.360 nan 0.000 0.460 199 V N 0.997 120.857 119.914 -0.090 0.000 2.715 199 V HA 0.640 4.761 4.120 0.003 0.000 0.310 199 V C -0.550 175.469 176.094 -0.126 0.000 1.054 199 V CA -0.187 62.064 62.300 -0.082 0.000 0.928 199 V CB 1.778 33.546 31.823 -0.092 0.000 1.007 199 V HN 0.794 nan 8.190 nan 0.000 0.437 200 S N 2.934 118.518 115.700 -0.193 0.000 2.568 200 S HA 0.518 4.990 4.470 0.003 0.000 0.293 200 S C 0.294 174.747 174.600 -0.246 0.000 1.089 200 S CA -0.598 57.471 58.200 -0.219 0.000 0.945 200 S CB 1.835 64.875 63.200 -0.267 0.000 1.077 200 S HN 0.586 nan 8.310 nan 0.000 0.485 201 L N 1.391 122.487 121.223 -0.212 0.000 2.042 201 L HA -0.025 4.317 4.340 0.003 0.000 0.210 201 L C 2.423 178.998 176.870 -0.491 0.000 1.076 201 L CA 2.112 56.800 54.840 -0.254 0.000 0.749 201 L CB -0.825 41.112 42.059 -0.204 0.000 0.893 201 L HN 1.011 nan 8.230 nan 0.000 0.432 202 E N -0.512 119.421 120.200 -0.445 0.000 2.077 202 E HA -0.303 4.048 4.350 0.003 0.000 0.193 202 E C 2.089 178.495 176.600 -0.322 0.000 0.989 202 E CA 1.395 57.545 56.400 -0.417 0.000 0.800 202 E CB -0.110 29.494 29.700 -0.160 0.000 0.746 202 E HN 0.713 nan 8.360 nan 0.000 0.452 203 E N 0.255 120.123 120.200 -0.553 0.000 2.097 203 E HA -0.217 4.135 4.350 0.003 0.000 0.196 203 E C 2.045 178.558 176.600 -0.146 0.000 1.000 203 E CA 1.270 57.294 56.400 -0.626 0.000 0.804 203 E CB 0.002 29.150 29.700 -0.920 0.000 0.740 203 E HN 0.213 nan 8.360 nan 0.000 0.454 204 I N 1.109 121.635 120.570 -0.073 0.000 2.252 204 I HA -0.230 3.942 4.170 0.003 0.000 0.245 204 I C 2.205 178.452 176.117 0.217 0.000 1.102 204 I CA 1.536 62.899 61.300 0.105 0.000 1.385 204 I CB -1.787 36.281 38.000 0.114 0.000 1.064 204 I HN 0.305 nan 8.210 nan 0.000 0.414 205 H N 0.682 119.762 119.070 0.016 0.000 2.319 205 H HA -0.180 4.378 4.556 0.002 0.000 0.299 205 H C 1.860 177.235 175.328 0.079 0.000 1.092 205 H CA 1.202 57.276 56.048 0.043 0.000 1.302 205 H CB 0.082 29.858 29.762 0.024 0.000 1.373 205 H HN 0.357 nan 8.280 nan 0.000 0.497 206 D N 0.875 121.389 120.400 0.191 0.000 2.116 206 D HA -0.153 4.488 4.640 0.003 0.000 0.193 206 D C 2.249 178.700 176.300 0.252 0.000 0.998 206 D CA 1.070 55.172 54.000 0.169 0.000 0.836 206 D CB -0.207 40.640 40.800 0.079 0.000 0.951 206 D HN 0.405 nan 8.370 nan 0.000 0.449 207 I N 1.045 121.748 120.570 0.221 0.000 2.226 207 I HA -0.175 3.997 4.170 0.003 0.000 0.245 207 I C 2.654 178.966 176.117 0.326 0.000 1.100 207 I CA 1.369 62.818 61.300 0.247 0.000 1.374 207 I CB -0.499 37.641 38.000 0.233 0.000 1.057 207 I HN 0.007 nan 8.210 nan 0.000 0.413 208 G N 0.394 109.354 108.800 0.266 0.000 2.402 208 G HA2 -0.188 3.773 3.960 0.003 0.000 0.216 208 G HA3 -0.188 3.773 3.960 0.003 0.000 0.216 208 G C 1.874 176.902 174.900 0.214 0.000 1.162 208 G CA 0.792 46.029 45.100 0.229 0.000 0.777 208 G HN 0.480 nan 8.290 nan 0.000 0.539 209 A N 0.310 123.259 122.820 0.215 0.000 1.851 209 A HA -0.132 4.190 4.320 0.003 0.000 0.216 209 A C 2.171 179.893 177.584 0.230 0.000 1.195 209 A CA 1.744 53.895 52.037 0.190 0.000 0.622 209 A CB -1.044 18.074 19.000 0.197 0.000 0.831 209 A HN 0.543 nan 8.150 nan 0.000 0.444 210 W N 0.529 121.895 121.300 0.110 0.000 2.321 210 W HA -0.229 4.431 4.660 -0.000 0.000 0.306 210 W C 1.896 178.458 176.519 0.072 0.000 1.217 210 W CA 2.220 59.624 57.345 0.097 0.000 1.257 210 W CB -0.311 29.216 29.460 0.111 0.000 1.145 210 W HN 0.299 nan 8.180 nan 0.000 0.509 211 L N -0.035 121.388 121.223 0.334 0.000 2.005 211 L HA -0.208 4.134 4.340 0.003 0.000 0.207 211 L C 2.678 179.559 176.870 0.018 0.000 1.072 211 L CA 1.748 56.686 54.840 0.163 0.000 0.744 211 L CB -0.956 41.264 42.059 0.270 0.000 0.895 211 L HN -0.131 nan 8.230 nan 0.000 0.433 212 R N -0.038 120.498 120.500 0.061 0.000 2.154 212 R HA -0.238 4.104 4.340 0.003 0.000 0.248 212 R C 2.245 178.526 176.300 -0.032 0.000 1.155 212 R CA 1.508 57.622 56.100 0.024 0.000 0.979 212 R CB -0.234 30.091 30.300 0.042 0.000 0.869 212 R HN 0.261 nan 8.270 nan 0.000 0.452 213 K N -0.012 120.342 120.400 -0.076 0.000 2.296 213 K HA -0.028 4.294 4.320 0.003 0.000 0.200 213 K C 1.446 177.925 176.600 -0.202 0.000 1.048 213 K CA 0.871 57.080 56.287 -0.131 0.000 0.966 213 K CB 0.309 32.715 32.500 -0.158 0.000 0.754 213 K HN 0.097 nan 8.250 nan 0.000 0.466 214 R N -0.958 119.385 120.500 -0.262 0.000 2.446 214 R HA 0.286 4.628 4.340 0.003 0.000 0.254 214 R C 0.154 176.355 176.300 -0.165 0.000 0.918 214 R CA -0.109 55.821 56.100 -0.283 0.000 1.069 214 R CB 0.754 30.739 30.300 -0.525 0.000 1.194 214 R HN 0.010 nan 8.270 nan 0.000 0.534 215 L N 0.000 121.161 121.223 -0.103 0.000 2.949 215 L HA 0.000 4.342 4.340 0.003 0.000 0.249 215 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 215 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502