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 1vmh_1_A DATA FIRST_RESID 4 DATA SEQUENCE VIEYSLKTSN DDQFIDITNL VKKAVDESGV SDGMAVVFCP HTTAGITINE DATA SEQUENCE NADPDVTRDI LVNLDKVFPK VGDYKHVEGN SHAHIKASLM GSSQQIIIEN DATA SEQUENCE GKLKLGTWQG IYFTEFDGPR DRKVFVKII 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.029 176.094 -0.108 0.000 1.182 4 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 4 V CB 0.000 31.715 31.823 -0.180 0.000 1.184 5 I N 1.930 122.449 120.570 -0.084 0.000 2.321 5 I HA 0.487 4.648 4.170 -0.015 0.000 0.291 5 I C -0.208 175.810 176.117 -0.164 0.000 0.998 5 I CA -0.361 60.826 61.300 -0.188 0.000 1.227 5 I CB 1.296 39.143 38.000 -0.256 0.000 1.368 5 I HN 0.708 nan 8.210 nan 0.000 0.466 6 E N 6.138 126.230 120.200 -0.179 0.000 2.156 6 E HA 0.382 4.723 4.350 -0.015 0.000 0.279 6 E C -1.559 174.951 176.600 -0.150 0.000 0.965 6 E CA -0.596 55.812 56.400 0.014 0.000 0.789 6 E CB 1.569 31.332 29.700 0.105 0.000 1.098 6 E HN 0.352 nan 8.360 nan 0.000 0.397 7 Y N 0.666 121.041 120.300 0.124 0.000 2.377 7 Y HA 0.240 4.781 4.550 -0.015 0.000 0.339 7 Y C 0.342 176.257 175.900 0.026 0.000 1.011 7 Y CA -0.705 57.427 58.100 0.053 0.000 1.093 7 Y CB 1.926 40.402 38.460 0.026 0.000 1.201 7 Y HN 0.336 nan 8.280 nan 0.000 0.455 8 S N 4.135 119.935 115.700 0.166 0.000 2.525 8 S HA 0.666 5.128 4.470 -0.015 0.000 0.278 8 S C -0.714 173.882 174.600 -0.007 0.000 1.234 8 S CA -0.677 57.562 58.200 0.065 0.000 1.058 8 S CB 0.256 63.486 63.200 0.050 0.000 0.983 8 S HN 0.426 nan 8.310 nan 0.000 0.495 9 L N 2.301 123.461 121.223 -0.106 0.000 2.408 9 L HA 0.655 4.986 4.340 -0.015 0.000 0.268 9 L C -0.005 176.757 176.870 -0.180 0.000 0.986 9 L CA -0.938 53.785 54.840 -0.194 0.000 0.820 9 L CB 1.620 43.427 42.059 -0.420 0.000 1.303 9 L HN 0.581 nan 8.230 nan 0.000 0.411 10 K N 0.981 121.303 120.400 -0.130 0.000 2.281 10 K HA 0.625 4.936 4.320 -0.015 0.000 0.272 10 K C 0.017 176.553 176.600 -0.106 0.000 1.048 10 K CA -0.606 55.620 56.287 -0.102 0.000 0.898 10 K CB 0.939 33.403 32.500 -0.059 0.000 1.128 10 K HN 0.691 nan 8.250 nan 0.000 0.460 11 T N -1.618 112.870 114.554 -0.110 0.000 2.913 11 T HA 0.439 4.780 4.350 -0.015 0.000 0.287 11 T C 0.961 175.637 174.700 -0.039 0.000 1.008 11 T CA 0.222 62.278 62.100 -0.074 0.000 1.067 11 T CB 1.409 70.242 68.868 -0.059 0.000 0.996 11 T HN 0.827 nan 8.240 nan 0.000 0.513 12 S N 0.529 116.218 115.700 -0.019 0.000 2.687 12 S HA 0.293 4.754 4.470 -0.015 0.000 0.247 12 S C 0.212 174.813 174.600 0.001 0.000 1.050 12 S CA -0.663 57.531 58.200 -0.010 0.000 1.063 12 S CB -0.072 63.123 63.200 -0.008 0.000 1.039 12 S HN 0.680 nan 8.310 nan 0.000 0.580 13 N N 1.933 120.639 118.700 0.009 0.000 2.469 13 N HA 0.284 5.015 4.740 -0.015 0.000 0.286 13 N C -0.163 175.365 175.510 0.030 0.000 1.275 13 N CA -0.065 52.997 53.050 0.019 0.000 0.790 13 N CB 1.424 39.925 38.487 0.023 0.000 1.446 13 N HN 0.185 nan 8.380 nan 0.000 0.501 14 D N -0.756 119.671 120.400 0.046 0.000 2.117 14 D HA -0.157 4.474 4.640 -0.015 0.000 0.197 14 D C -0.206 176.152 176.300 0.097 0.000 0.987 14 D CA 1.543 55.587 54.000 0.073 0.000 0.829 14 D CB -0.261 40.595 40.800 0.095 0.000 0.961 14 D HN 0.633 nan 8.370 nan 0.000 0.460 15 D N -1.114 119.345 120.400 0.099 0.000 2.481 15 D HA 0.504 5.135 4.640 -0.015 0.000 0.244 15 D C -0.680 175.652 176.300 0.053 0.000 1.057 15 D CA -0.858 53.201 54.000 0.098 0.000 0.848 15 D CB 1.957 42.902 40.800 0.242 0.000 1.388 15 D HN 0.176 nan 8.370 nan 0.000 0.475 16 Q N 0.719 120.533 119.800 0.022 0.000 2.468 16 Q HA 0.348 4.679 4.340 -0.015 0.000 0.263 16 Q C -1.956 174.154 176.000 0.184 0.000 0.979 16 Q CA -0.720 55.133 55.803 0.083 0.000 0.932 16 Q CB 1.450 30.221 28.738 0.055 0.000 1.462 16 Q HN 0.371 nan 8.270 nan 0.000 0.403 17 F N 3.201 123.089 119.950 -0.103 0.000 2.415 17 F HA 0.525 5.043 4.527 -0.015 0.000 0.348 17 F C -0.232 175.644 175.800 0.127 0.000 1.119 17 F CA -0.733 57.212 58.000 -0.093 0.000 1.069 17 F CB 1.051 39.803 39.000 -0.412 0.000 1.124 17 F HN 0.368 nan 8.300 nan 0.000 0.472 18 I N 3.288 124.073 120.570 0.359 0.000 2.389 18 I HA 0.191 4.352 4.170 -0.015 0.000 0.288 18 I C -0.264 176.021 176.117 0.280 0.000 0.999 18 I CA -0.593 60.871 61.300 0.273 0.000 1.129 18 I CB 1.236 39.301 38.000 0.107 0.000 1.288 18 I HN 0.324 nan 8.210 nan 0.000 0.444 19 D N 7.179 127.659 120.400 0.134 0.000 2.344 19 D HA 0.162 4.793 4.640 -0.015 0.000 0.253 19 D C 0.713 176.917 176.300 -0.159 0.000 1.255 19 D CA -0.032 53.827 54.000 -0.235 0.000 0.894 19 D CB 0.783 41.450 40.800 -0.222 0.000 1.067 19 D HN 0.569 nan 8.370 nan 0.000 0.492 20 I N 0.644 121.111 120.570 -0.172 0.000 3.914 20 I HA 0.112 4.274 4.170 -0.015 0.000 0.333 20 I C 1.141 177.163 176.117 -0.158 0.000 1.449 20 I CA -0.500 60.709 61.300 -0.150 0.000 1.135 20 I CB 0.152 38.092 38.000 -0.101 0.000 1.073 20 I HN 0.005 nan 8.210 nan 0.000 0.401 21 T N 1.349 115.806 114.554 -0.163 0.000 2.699 21 T HA -0.216 4.125 4.350 -0.015 0.000 0.268 21 T C 1.698 176.340 174.700 -0.097 0.000 1.036 21 T CA 2.485 64.514 62.100 -0.119 0.000 1.147 21 T CB -0.417 68.383 68.868 -0.113 0.000 0.862 21 T HN 0.504 nan 8.240 nan 0.000 0.446 22 N N 0.594 119.230 118.700 -0.106 0.000 2.331 22 N HA 0.052 4.783 4.740 -0.015 0.000 0.180 22 N C 1.672 177.107 175.510 -0.126 0.000 1.019 22 N CA 0.567 53.564 53.050 -0.089 0.000 0.881 22 N CB -0.384 38.059 38.487 -0.073 0.000 0.972 22 N HN 0.358 nan 8.380 nan 0.000 0.435 23 L N -0.701 120.378 121.223 -0.240 0.000 2.093 23 L HA -0.105 4.226 4.340 -0.015 0.000 0.208 23 L C 2.011 178.767 176.870 -0.191 0.000 1.085 23 L CA 0.717 55.273 54.840 -0.474 0.000 0.755 23 L CB -0.481 41.013 42.059 -0.942 0.000 0.904 23 L HN 0.069 nan 8.230 nan 0.000 0.435 24 V N 0.103 119.962 119.914 -0.091 0.000 2.358 24 V HA -0.266 3.845 4.120 -0.015 0.000 0.246 24 V C 2.561 178.675 176.094 0.034 0.000 1.047 24 V CA 1.810 64.124 62.300 0.024 0.000 1.035 24 V CB -0.593 31.238 31.823 0.013 0.000 0.658 24 V HN 0.449 nan 8.190 nan 0.000 0.452 25 K N 0.590 120.990 120.400 -0.000 0.000 2.063 25 K HA -0.236 4.075 4.320 -0.015 0.000 0.208 25 K C 2.215 178.834 176.600 0.032 0.000 1.048 25 K CA 1.690 57.982 56.287 0.009 0.000 0.928 25 K CB -0.137 32.358 32.500 -0.009 0.000 0.713 25 K HN 0.394 nan 8.250 nan 0.000 0.442 26 K N 0.068 120.494 120.400 0.043 0.000 2.057 26 K HA -0.128 4.183 4.320 -0.015 0.000 0.207 26 K C 2.166 178.833 176.600 0.110 0.000 1.049 26 K CA 1.323 57.658 56.287 0.080 0.000 0.931 26 K CB -0.178 32.389 32.500 0.112 0.000 0.714 26 K HN 0.243 nan 8.250 nan 0.000 0.440 27 A N 0.972 123.886 122.820 0.156 0.000 1.902 27 A HA -0.128 4.183 4.320 -0.015 0.000 0.217 27 A C 2.365 179.993 177.584 0.073 0.000 1.181 27 A CA 1.427 53.543 52.037 0.132 0.000 0.623 27 A CB -0.673 18.433 19.000 0.176 0.000 0.818 27 A HN 0.070 nan 8.150 nan 0.000 0.443 28 V N 0.797 120.748 119.914 0.061 0.000 2.255 28 V HA -0.282 3.829 4.120 -0.015 0.000 0.247 28 V C 2.230 178.342 176.094 0.030 0.000 1.051 28 V CA 2.398 64.721 62.300 0.038 0.000 1.018 28 V CB -0.877 30.963 31.823 0.029 0.000 0.641 28 V HN 0.513 nan 8.190 nan 0.000 0.445 29 D N -0.368 120.050 120.400 0.031 0.000 2.123 29 D HA -0.177 4.454 4.640 -0.015 0.000 0.196 29 D C 2.222 178.536 176.300 0.023 0.000 0.992 29 D CA 1.271 55.285 54.000 0.024 0.000 0.833 29 D CB -0.260 40.554 40.800 0.023 0.000 0.954 29 D HN 0.519 nan 8.370 nan 0.000 0.455 30 E N 0.297 120.516 120.200 0.030 0.000 2.118 30 E HA -0.154 4.187 4.350 -0.015 0.000 0.195 30 E C 2.083 178.691 176.600 0.013 0.000 0.992 30 E CA 1.297 57.711 56.400 0.022 0.000 0.804 30 E CB 0.055 29.770 29.700 0.026 0.000 0.741 30 E HN 0.266 nan 8.360 nan 0.000 0.458 31 S N -1.033 114.676 115.700 0.016 0.000 2.428 31 S HA -0.032 4.429 4.470 -0.015 0.000 0.230 31 S C 1.797 176.401 174.600 0.006 0.000 1.014 31 S CA 1.061 59.267 58.200 0.010 0.000 0.957 31 S CB 0.045 63.254 63.200 0.014 0.000 0.784 31 S HN 0.411 nan 8.310 nan 0.000 0.499 32 G N 0.306 109.111 108.800 0.008 0.000 2.184 32 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.264 32 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.264 32 G C 0.156 175.059 174.900 0.005 0.000 0.975 32 G CA 0.235 45.338 45.100 0.005 0.000 0.642 32 G HN 0.810 nan 8.290 nan 0.000 0.536 33 V N 1.336 121.254 119.914 0.007 0.000 2.529 33 V HA 0.397 4.508 4.120 -0.015 0.000 0.292 33 V C 1.612 177.710 176.094 0.006 0.000 1.028 33 V CA 1.264 63.568 62.300 0.006 0.000 1.074 33 V CB 1.447 33.275 31.823 0.008 0.000 0.958 33 V HN 0.479 nan 8.190 nan 0.000 0.481 34 S N 2.700 118.402 115.700 0.004 0.000 2.456 34 S HA 0.028 4.489 4.470 -0.015 0.000 0.224 34 S C 0.572 175.174 174.600 0.003 0.000 1.035 34 S CA 0.468 58.670 58.200 0.003 0.000 0.940 34 S CB 0.072 63.272 63.200 0.001 0.000 0.799 34 S HN 0.917 nan 8.310 nan 0.000 0.508 35 D N -0.658 119.744 120.400 0.004 0.000 2.855 35 D HA 0.535 5.166 4.640 -0.015 0.000 0.241 35 D C -0.231 176.073 176.300 0.006 0.000 1.277 35 D CA 0.235 54.238 54.000 0.004 0.000 0.918 35 D CB 1.528 42.329 40.800 0.003 0.000 1.462 35 D HN 0.459 nan 8.370 nan 0.000 0.559 36 G N 2.055 110.860 108.800 0.008 0.000 2.441 36 G HA2 0.304 4.255 3.960 -0.015 0.000 0.225 36 G HA3 0.304 4.255 3.960 -0.015 0.000 0.225 36 G C -1.651 173.258 174.900 0.014 0.000 1.200 36 G CA -0.516 44.590 45.100 0.010 0.000 0.947 36 G HN 0.341 nan 8.290 nan 0.000 0.484 37 M N 0.480 120.091 119.600 0.018 0.000 2.446 37 M HA 0.744 5.215 4.480 -0.015 0.000 0.294 37 M C -0.378 175.941 176.300 0.031 0.000 1.158 37 M CA -0.945 54.369 55.300 0.024 0.000 0.899 37 M CB 1.564 34.179 32.600 0.025 0.000 1.687 37 M HN 1.183 nan 8.290 nan 0.000 0.455 38 A N 2.735 125.577 122.820 0.038 0.000 2.288 38 A HA 0.765 5.077 4.320 -0.015 0.000 0.320 38 A C -0.693 176.929 177.584 0.064 0.000 1.217 38 A CA -0.593 51.475 52.037 0.051 0.000 0.840 38 A CB 0.740 19.770 19.000 0.050 0.000 1.179 38 A HN 0.580 nan 8.150 nan 0.000 0.504 39 V N 3.352 123.315 119.914 0.082 0.000 2.417 39 V HA 0.443 4.555 4.120 -0.015 0.000 0.291 39 V C -0.392 175.792 176.094 0.150 0.000 1.024 39 V CA -0.455 61.910 62.300 0.107 0.000 0.861 39 V CB 1.572 33.458 31.823 0.105 0.000 0.985 39 V HN 0.620 nan 8.190 nan 0.000 0.436 40 V N 5.775 125.782 119.914 0.155 0.000 2.378 40 V HA 0.491 4.602 4.120 -0.015 0.000 0.288 40 V C -0.777 175.435 176.094 0.196 0.000 1.016 40 V CA -0.482 61.922 62.300 0.172 0.000 0.840 40 V CB 1.398 33.285 31.823 0.106 0.000 0.994 40 V HN 0.710 nan 8.190 nan 0.000 0.431 41 F N 4.995 124.997 119.950 0.087 0.000 2.507 41 F HA 0.647 5.166 4.527 -0.014 0.000 0.325 41 F C -0.121 175.618 175.800 -0.102 0.000 1.116 41 F CA -0.655 57.365 58.000 0.033 0.000 0.930 41 F CB 1.430 40.509 39.000 0.133 0.000 1.146 41 F HN 0.562 nan 8.300 nan 0.000 0.447 42 C N 9.397 128.307 119.300 -0.650 0.000 2.239 42 C HA 0.509 4.960 4.460 -0.015 0.000 0.325 42 C C -1.429 173.196 174.990 -0.610 0.000 1.231 42 C CA -1.893 56.835 59.018 -0.483 0.000 1.652 42 C CB 0.363 27.844 27.740 -0.433 0.000 2.284 42 C HN 0.730 nan 8.230 nan 0.000 0.499 43 P HA 0.069 nan 4.420 nan 0.000 0.253 43 P C -0.200 176.870 177.300 -0.383 0.000 1.260 43 P CA 0.741 63.653 63.100 -0.313 0.000 0.800 43 P CB -0.170 31.260 31.700 -0.450 0.000 1.162 44 H N 0.017 119.034 119.070 -0.088 0.000 2.459 44 H HA 0.181 4.728 4.556 -0.015 0.000 0.332 44 H C 1.333 176.609 175.328 -0.087 0.000 1.094 44 H CA 0.070 56.089 56.048 -0.049 0.000 1.224 44 H CB 1.483 31.235 29.762 -0.017 0.000 1.449 44 H HN -0.045 nan 8.280 nan 0.000 0.484 45 T N -1.448 113.151 114.554 0.076 0.000 3.160 45 T HA -0.081 4.260 4.350 -0.015 0.000 0.257 45 T C 1.203 175.859 174.700 -0.074 0.000 1.147 45 T CA 0.718 62.848 62.100 0.051 0.000 1.064 45 T CB -0.318 68.656 68.868 0.176 0.000 0.949 45 T HN 0.612 nan 8.240 nan 0.000 0.526 46 T N -1.386 113.079 114.554 -0.148 0.000 3.228 46 T HA 0.766 5.107 4.350 -0.015 0.000 0.278 46 T C 0.169 174.823 174.700 -0.076 0.000 1.014 46 T CA -0.190 61.761 62.100 -0.247 0.000 0.904 46 T CB 0.195 68.848 68.868 -0.358 0.000 1.110 46 T HN 0.569 nan 8.240 nan 0.000 0.541 47 A N -0.371 122.392 122.820 -0.095 0.000 2.593 47 A HA 1.023 5.334 4.320 -0.015 0.000 0.290 47 A C -0.166 177.218 177.584 -0.334 0.000 1.126 47 A CA -0.497 51.377 52.037 -0.272 0.000 0.695 47 A CB 1.327 20.052 19.000 -0.459 0.000 1.290 47 A HN 0.732 nan 8.150 nan 0.000 0.414 48 G N -0.957 107.518 108.800 -0.542 0.000 2.706 48 G HA2 0.598 4.549 3.960 -0.015 0.000 0.307 48 G HA3 0.598 4.549 3.960 -0.015 0.000 0.307 48 G C -1.758 172.819 174.900 -0.538 0.000 1.307 48 G CA -0.477 44.368 45.100 -0.425 0.000 0.790 48 G HN 0.667 nan 8.290 nan 0.000 0.503 49 I N 0.484 120.853 120.570 -0.334 0.000 2.545 49 I HA 0.637 4.798 4.170 -0.015 0.000 0.292 49 I C -0.193 175.829 176.117 -0.159 0.000 1.040 49 I CA -0.441 60.712 61.300 -0.245 0.000 1.068 49 I CB 1.358 39.265 38.000 -0.155 0.000 1.251 49 I HN 0.556 nan 8.210 nan 0.000 0.424 50 T N 6.119 120.595 114.554 -0.131 0.000 2.865 50 T HA 0.772 5.113 4.350 -0.015 0.000 0.294 50 T C -1.153 173.588 174.700 0.068 0.000 1.119 50 T CA -0.398 61.681 62.100 -0.035 0.000 1.007 50 T CB 1.784 70.629 68.868 -0.038 0.000 1.225 50 T HN 0.355 nan 8.240 nan 0.000 0.515 51 I N 3.271 123.910 120.570 0.114 0.000 2.466 51 I HA 0.544 4.705 4.170 -0.015 0.000 0.289 51 I C -0.070 176.178 176.117 0.218 0.000 1.026 51 I CA -0.744 60.651 61.300 0.159 0.000 1.078 51 I CB 1.792 39.846 38.000 0.090 0.000 1.249 51 I HN 0.525 nan 8.210 nan 0.000 0.429 52 N N 2.993 121.889 118.700 0.327 0.000 3.378 52 N HA 0.116 4.847 4.740 -0.015 0.000 0.294 52 N C -1.294 174.429 175.510 0.355 0.000 1.544 52 N CA -0.598 52.635 53.050 0.305 0.000 0.872 52 N CB 1.598 40.260 38.487 0.291 0.000 1.670 52 N HN 0.549 nan 8.380 nan 0.000 0.551 53 E N 0.664 121.029 120.200 0.275 0.000 2.529 53 E HA -0.022 4.319 4.350 -0.015 0.000 0.259 53 E C 0.255 177.067 176.600 0.352 0.000 0.966 53 E CA 0.544 57.097 56.400 0.255 0.000 0.937 53 E CB 0.109 29.895 29.700 0.144 0.000 0.923 53 E HN 0.502 nan 8.360 nan 0.000 0.468 54 N N 3.196 122.086 118.700 0.317 0.000 2.200 54 N HA 0.160 4.891 4.740 -0.015 0.000 0.224 54 N C -0.233 175.375 175.510 0.163 0.000 1.179 54 N CA 0.291 53.523 53.050 0.303 0.000 0.877 54 N CB 0.924 39.528 38.487 0.195 0.000 1.072 54 N HN 0.280 nan 8.380 nan 0.000 0.519 55 A N -0.443 122.379 122.820 0.003 0.000 2.605 55 A HA 0.294 4.605 4.320 -0.015 0.000 0.292 55 A C -0.653 176.781 177.584 -0.250 0.000 1.055 55 A CA -0.302 51.575 52.037 -0.267 0.000 0.969 55 A CB 0.232 18.692 19.000 -0.900 0.000 1.236 55 A HN 0.143 nan 8.150 nan 0.000 0.534 56 D N -0.336 119.995 120.400 -0.115 0.000 2.479 56 D HA 0.380 5.011 4.640 -0.015 0.000 0.246 56 D C -2.364 173.897 176.300 -0.066 0.000 1.336 56 D CA -1.468 52.469 54.000 -0.105 0.000 0.967 56 D CB 1.978 42.715 40.800 -0.105 0.000 1.275 56 D HN -0.103 nan 8.370 nan 0.000 0.577 57 P HA -0.068 nan 4.420 nan 0.000 0.221 57 P C 0.687 177.933 177.300 -0.090 0.000 1.145 57 P CA 0.707 63.769 63.100 -0.063 0.000 0.795 57 P CB 0.458 32.128 31.700 -0.049 0.000 0.775 58 D N -1.120 119.231 120.400 -0.082 0.000 2.178 58 D HA -0.082 4.549 4.640 -0.015 0.000 0.202 58 D C 1.970 178.209 176.300 -0.102 0.000 0.974 58 D CA 0.840 54.791 54.000 -0.083 0.000 0.841 58 D CB -0.463 40.298 40.800 -0.065 0.000 0.953 58 D HN 0.019 nan 8.370 nan 0.000 0.478 59 V N 1.296 121.148 119.914 -0.103 0.000 2.358 59 V HA -0.214 3.897 4.120 -0.015 0.000 0.246 59 V C 2.744 178.708 176.094 -0.216 0.000 1.047 59 V CA 2.166 64.397 62.300 -0.114 0.000 1.035 59 V CB -0.893 30.890 31.823 -0.066 0.000 0.658 59 V HN 0.362 nan 8.190 nan 0.000 0.452 60 T N -1.146 113.230 114.554 -0.297 0.000 2.821 60 T HA -0.218 4.123 4.350 -0.015 0.000 0.267 60 T C 2.027 176.423 174.700 -0.506 0.000 1.046 60 T CA 1.186 62.921 62.100 -0.609 0.000 1.139 60 T CB -0.350 68.127 68.868 -0.652 0.000 0.871 60 T HN 0.327 nan 8.240 nan 0.000 0.454 61 R N 1.729 122.061 120.500 -0.279 0.000 2.073 61 R HA -0.139 4.192 4.340 -0.015 0.000 0.234 61 R C 1.620 177.825 176.300 -0.158 0.000 1.134 61 R CA 2.059 58.046 56.100 -0.189 0.000 0.952 61 R CB -0.970 29.259 30.300 -0.117 0.000 0.850 61 R HN 0.351 nan 8.270 nan 0.000 0.433 62 D N 0.657 120.971 120.400 -0.143 0.000 2.149 62 D HA -0.137 4.494 4.640 -0.015 0.000 0.198 62 D C 2.042 178.281 176.300 -0.101 0.000 0.990 62 D CA 1.342 55.282 54.000 -0.100 0.000 0.839 62 D CB -0.212 40.540 40.800 -0.079 0.000 0.948 62 D HN 0.342 nan 8.370 nan 0.000 0.460 63 I N 0.282 120.753 120.570 -0.166 0.000 2.163 63 I HA -0.220 3.941 4.170 -0.015 0.000 0.240 63 I C 2.432 178.514 176.117 -0.059 0.000 1.081 63 I CA 0.649 61.876 61.300 -0.121 0.000 1.353 63 I CB -0.179 37.697 38.000 -0.206 0.000 1.054 63 I HN -0.026 nan 8.210 nan 0.000 0.407 64 L N -0.022 121.119 121.223 -0.137 0.000 2.017 64 L HA -0.209 4.122 4.340 -0.015 0.000 0.208 64 L C 2.616 179.512 176.870 0.045 0.000 1.073 64 L CA 1.146 55.999 54.840 0.022 0.000 0.745 64 L CB -0.619 41.421 42.059 -0.031 0.000 0.894 64 L HN 0.089 nan 8.230 nan 0.000 0.432 65 V N 0.032 119.939 119.914 -0.011 0.000 2.343 65 V HA -0.263 3.848 4.120 -0.015 0.000 0.247 65 V C 2.165 178.263 176.094 0.006 0.000 1.051 65 V CA 1.799 64.098 62.300 -0.002 0.000 1.036 65 V CB -0.581 31.226 31.823 -0.025 0.000 0.654 65 V HN 0.502 nan 8.190 nan 0.000 0.451 66 N N -0.210 118.489 118.700 -0.000 0.000 2.300 66 N HA 0.031 4.762 4.740 -0.015 0.000 0.179 66 N C 1.856 177.380 175.510 0.022 0.000 1.016 66 N CA 0.905 53.955 53.050 -0.001 0.000 0.876 66 N CB -0.012 38.469 38.487 -0.011 0.000 0.979 66 N HN 0.381 nan 8.380 nan 0.000 0.432 67 L N 0.956 122.218 121.223 0.065 0.000 2.046 67 L HA -0.197 4.135 4.340 -0.015 0.000 0.208 67 L C 2.142 179.090 176.870 0.130 0.000 1.077 67 L CA 1.312 56.225 54.840 0.121 0.000 0.747 67 L CB -0.448 41.687 42.059 0.127 0.000 0.896 67 L HN 0.092 nan 8.230 nan 0.000 0.432 68 D N 0.196 120.657 120.400 0.100 0.000 2.144 68 D HA -0.243 4.388 4.640 -0.015 0.000 0.199 68 D C 2.215 178.540 176.300 0.042 0.000 0.984 68 D CA 1.259 55.313 54.000 0.090 0.000 0.834 68 D CB 0.096 40.940 40.800 0.073 0.000 0.955 68 D HN 0.070 nan 8.370 nan 0.000 0.465 69 K N -0.406 119.996 120.400 0.004 0.000 2.097 69 K HA -0.091 4.220 4.320 -0.015 0.000 0.206 69 K C 1.829 178.373 176.600 -0.093 0.000 1.049 69 K CA 1.080 57.345 56.287 -0.035 0.000 0.933 69 K CB 0.085 32.561 32.500 -0.040 0.000 0.717 69 K HN 0.064 nan 8.250 nan 0.000 0.442 70 V N 0.335 120.153 119.914 -0.160 0.000 2.535 70 V HA -0.060 4.051 4.120 -0.015 0.000 0.246 70 V C 0.398 176.100 176.094 -0.655 0.000 1.045 70 V CA 1.050 63.094 62.300 -0.427 0.000 1.058 70 V CB -0.165 31.338 31.823 -0.534 0.000 0.689 70 V HN 0.130 nan 8.190 nan 0.000 0.461 71 F N 1.616 121.591 119.950 0.042 0.000 2.550 71 F HA 0.471 4.994 4.527 -0.008 0.000 0.348 71 F C -2.375 173.506 175.800 0.135 0.000 1.219 71 F CA -3.112 54.952 58.000 0.106 0.000 1.203 71 F CB 0.449 39.497 39.000 0.079 0.000 1.436 71 F HN 0.045 nan 8.300 nan 0.000 0.541 72 P HA 0.133 nan 4.420 nan 0.000 0.274 72 P C 0.564 177.945 177.300 0.135 0.000 1.246 72 P CA -0.328 62.852 63.100 0.134 0.000 0.795 72 P CB 1.402 33.146 31.700 0.074 0.000 1.006 73 K N -0.224 120.095 120.400 -0.135 0.000 2.097 73 K HA -0.001 4.310 4.320 -0.015 0.000 0.206 73 K C 0.426 177.030 176.600 0.007 0.000 1.049 73 K CA 1.103 57.136 56.287 -0.424 0.000 0.933 73 K CB -0.263 31.952 32.500 -0.474 0.000 0.717 73 K HN 0.272 nan 8.250 nan 0.000 0.442 74 V N 0.503 120.489 119.914 0.120 0.000 2.427 74 V HA 0.531 4.642 4.120 -0.015 0.000 0.286 74 V C 0.518 176.741 176.094 0.215 0.000 1.034 74 V CA -0.267 62.148 62.300 0.190 0.000 0.893 74 V CB 1.250 33.117 31.823 0.074 0.000 0.982 74 V HN 0.543 nan 8.190 nan 0.000 0.452 75 G N 3.302 112.196 108.800 0.157 0.000 2.393 75 G HA2 0.201 4.152 3.960 -0.015 0.000 0.264 75 G HA3 0.201 4.152 3.960 -0.015 0.000 0.264 75 G C -1.386 173.286 174.900 -0.380 0.000 1.221 75 G CA -0.474 44.494 45.100 -0.220 0.000 0.912 75 G HN 0.479 nan 8.290 nan 0.000 0.483 76 D N 0.694 120.742 120.400 -0.587 0.000 2.551 76 D HA 0.449 5.080 4.640 -0.015 0.000 0.223 76 D C -1.186 174.882 176.300 -0.386 0.000 1.144 76 D CA -0.000 53.789 54.000 -0.351 0.000 1.025 76 D CB -0.621 40.039 40.800 -0.233 0.000 1.085 76 D HN 0.221 nan 8.370 nan 0.000 0.506 77 Y N 1.616 121.956 120.300 0.067 0.000 2.346 77 Y HA 0.293 4.836 4.550 -0.012 0.000 0.332 77 Y C 1.163 177.111 175.900 0.080 0.000 0.985 77 Y CA -1.075 57.077 58.100 0.087 0.000 1.112 77 Y CB 1.844 40.376 38.460 0.119 0.000 1.170 77 Y HN -0.121 nan 8.280 nan 0.000 0.447 78 K N 0.165 120.703 120.400 0.230 0.000 2.243 78 K HA -0.049 4.262 4.320 -0.015 0.000 0.201 78 K C 0.232 176.940 176.600 0.181 0.000 1.051 78 K CA 0.365 56.747 56.287 0.160 0.000 0.970 78 K CB -0.204 32.364 32.500 0.114 0.000 0.755 78 K HN 0.651 nan 8.250 nan 0.000 0.465 79 H N 1.646 120.777 119.070 0.101 0.000 3.046 79 H HA 0.004 4.550 4.556 -0.016 0.000 0.303 79 H C 1.250 176.615 175.328 0.062 0.000 1.002 79 H CA -0.128 55.955 56.048 0.058 0.000 1.460 79 H CB 0.728 30.511 29.762 0.035 0.000 1.493 79 H HN -0.128 nan 8.280 nan 0.000 0.559 80 V N 1.902 121.652 119.914 -0.274 0.000 2.759 80 V HA -0.108 4.003 4.120 -0.015 0.000 0.256 80 V C 1.560 177.470 176.094 -0.306 0.000 1.080 80 V CA 1.809 63.982 62.300 -0.211 0.000 1.101 80 V CB -0.346 31.414 31.823 -0.105 0.000 0.698 80 V HN 0.763 nan 8.190 nan 0.000 0.477 81 E N 1.250 121.061 120.200 -0.648 0.000 2.274 81 E HA 0.179 4.520 4.350 -0.015 0.000 0.194 81 E C 1.743 178.258 176.600 -0.141 0.000 0.996 81 E CA 0.650 56.854 56.400 -0.327 0.000 0.840 81 E CB -0.200 29.343 29.700 -0.261 0.000 0.772 81 E HN 0.868 nan 8.360 nan 0.000 0.491 82 G N 2.471 111.197 108.800 -0.123 0.000 2.137 82 G HA2 -0.248 3.704 3.960 -0.015 0.000 0.237 82 G HA3 -0.248 3.704 3.960 -0.015 0.000 0.237 82 G C 0.206 175.170 174.900 0.106 0.000 1.002 82 G CA 0.501 45.613 45.100 0.020 0.000 0.702 82 G HN 0.375 nan 8.290 nan 0.000 0.515 83 N N -0.817 117.958 118.700 0.125 0.000 2.291 83 N HA 0.292 5.023 4.740 -0.015 0.000 0.244 83 N C 1.290 176.735 175.510 -0.108 0.000 1.216 83 N CA 0.583 53.629 53.050 -0.007 0.000 0.879 83 N CB 0.162 38.609 38.487 -0.066 0.000 1.167 83 N HN 0.067 nan 8.380 nan 0.000 0.515 84 S N 0.923 116.622 115.700 -0.002 0.000 2.400 84 S HA -0.207 4.254 4.470 -0.015 0.000 0.232 84 S C 1.624 176.061 174.600 -0.273 0.000 1.025 84 S CA 1.362 59.516 58.200 -0.078 0.000 0.993 84 S CB -0.613 62.516 63.200 -0.119 0.000 0.808 84 S HN 0.734 nan 8.310 nan 0.000 0.478 85 H N 1.288 120.076 119.070 -0.469 0.000 2.353 85 H HA -0.035 4.512 4.556 -0.014 0.000 0.298 85 H C 2.190 177.385 175.328 -0.222 0.000 1.103 85 H CA 1.542 57.433 56.048 -0.262 0.000 1.293 85 H CB -0.982 28.681 29.762 -0.166 0.000 1.372 85 H HN 0.411 nan 8.280 nan 0.000 0.501 86 A N 2.199 124.468 122.820 -0.918 0.000 1.898 86 A HA -0.163 4.149 4.320 -0.015 0.000 0.216 86 A C 2.248 179.584 177.584 -0.413 0.000 1.181 86 A CA 1.174 52.850 52.037 -0.602 0.000 0.620 86 A CB -0.762 17.885 19.000 -0.587 0.000 0.819 86 A HN 0.520 nan 8.150 nan 0.000 0.442 87 H N -0.256 118.635 119.070 -0.298 0.000 2.387 87 H HA -0.086 4.460 4.556 -0.016 0.000 0.299 87 H C 2.107 177.281 175.328 -0.256 0.000 1.099 87 H CA 1.829 57.744 56.048 -0.222 0.000 1.315 87 H CB -0.221 29.419 29.762 -0.202 0.000 1.380 87 H HN 0.496 nan 8.280 nan 0.000 0.513 88 I N 0.848 121.295 120.570 -0.205 0.000 2.163 88 I HA -0.239 3.922 4.170 -0.015 0.000 0.240 88 I C 2.448 178.295 176.117 -0.449 0.000 1.081 88 I CA 1.226 62.315 61.300 -0.351 0.000 1.353 88 I CB -0.119 37.575 38.000 -0.511 0.000 1.054 88 I HN 0.112 nan 8.210 nan 0.000 0.407 89 K N 0.884 120.948 120.400 -0.560 0.000 2.097 89 K HA -0.122 4.189 4.320 -0.015 0.000 0.206 89 K C 2.263 178.567 176.600 -0.493 0.000 1.049 89 K CA 1.373 57.218 56.287 -0.736 0.000 0.933 89 K CB -0.288 31.348 32.500 -1.440 0.000 0.717 89 K HN 0.310 nan 8.250 nan 0.000 0.442 90 A N 1.128 123.774 122.820 -0.291 0.000 1.883 90 A HA -0.197 4.114 4.320 -0.015 0.000 0.217 90 A C 2.265 179.793 177.584 -0.092 0.000 1.186 90 A CA 2.006 54.019 52.037 -0.041 0.000 0.624 90 A CB -0.645 18.331 19.000 -0.042 0.000 0.822 90 A HN 0.176 nan 8.150 nan 0.000 0.444 91 S N -0.535 115.088 115.700 -0.128 0.000 2.402 91 S HA -0.026 4.435 4.470 -0.015 0.000 0.229 91 S C 1.790 176.330 174.600 -0.101 0.000 1.021 91 S CA 1.217 59.353 58.200 -0.107 0.000 0.974 91 S CB -0.400 62.736 63.200 -0.107 0.000 0.800 91 S HN 0.503 nan 8.310 nan 0.000 0.484 92 L N 0.588 121.730 121.223 -0.136 0.000 2.093 92 L HA -0.078 4.253 4.340 -0.015 0.000 0.208 92 L C 2.488 179.338 176.870 -0.034 0.000 1.085 92 L CA 0.814 55.600 54.840 -0.090 0.000 0.755 92 L CB -0.426 41.563 42.059 -0.118 0.000 0.904 92 L HN 0.331 nan 8.230 nan 0.000 0.435 93 M N -0.591 118.998 119.600 -0.018 0.000 2.156 93 M HA 0.142 4.613 4.480 -0.015 0.000 0.264 93 M C 1.072 177.352 176.300 -0.033 0.000 1.067 93 M CA 1.123 56.430 55.300 0.012 0.000 1.131 93 M CB -1.077 31.557 32.600 0.056 0.000 1.368 93 M HN 0.293 nan 8.290 nan 0.000 0.416 94 G N -0.277 108.484 108.800 -0.065 0.000 2.576 94 G HA2 -0.084 3.867 3.960 -0.015 0.000 0.686 94 G HA3 -0.084 3.867 3.960 -0.015 0.000 0.686 94 G C 0.324 175.127 174.900 -0.162 0.000 1.242 94 G CA -0.045 45.002 45.100 -0.089 0.000 0.819 94 G HN 0.316 nan 8.290 nan 0.000 0.655 95 S N -1.226 114.356 115.700 -0.197 0.000 2.496 95 S HA 0.507 4.968 4.470 -0.015 0.000 0.224 95 S C 1.143 175.455 174.600 -0.479 0.000 0.996 95 S CA 1.438 59.405 58.200 -0.388 0.000 0.927 95 S CB -0.047 62.918 63.200 -0.391 0.000 0.774 95 S HN 2.394 nan 8.310 nan 0.000 0.524 96 S N -0.342 115.232 115.700 -0.210 0.000 2.565 96 S HA 0.697 5.158 4.470 -0.015 0.000 0.269 96 S C -1.828 172.761 174.600 -0.017 0.000 1.153 96 S CA -0.942 57.211 58.200 -0.077 0.000 0.835 96 S CB 1.704 64.978 63.200 0.124 0.000 1.122 96 S HN 0.133 nan 8.310 nan 0.000 0.462 97 Q N 0.764 120.574 119.800 0.018 0.000 2.495 97 Q HA 0.547 4.878 4.340 -0.015 0.000 0.287 97 Q C -1.337 174.695 176.000 0.053 0.000 1.078 97 Q CA -0.670 55.151 55.803 0.029 0.000 0.793 97 Q CB 2.215 30.962 28.738 0.016 0.000 1.459 97 Q HN 0.933 nan 8.270 nan 0.000 0.422 98 Q N -0.072 119.756 119.800 0.047 0.000 2.389 98 Q HA 0.810 5.142 4.340 -0.015 0.000 0.277 98 Q C -1.294 174.728 176.000 0.037 0.000 1.082 98 Q CA -0.815 55.017 55.803 0.049 0.000 0.810 98 Q CB 1.838 30.607 28.738 0.052 0.000 1.374 98 Q HN 0.448 nan 8.270 nan 0.000 0.422 99 I N 1.756 122.347 120.570 0.035 0.000 2.582 99 I HA 0.389 4.551 4.170 -0.015 0.000 0.292 99 I C -0.544 175.587 176.117 0.022 0.000 1.066 99 I CA -0.706 60.609 61.300 0.026 0.000 1.053 99 I CB 2.072 40.085 38.000 0.022 0.000 1.241 99 I HN 0.670 nan 8.210 nan 0.000 0.421 100 I N 5.555 126.135 120.570 0.017 0.000 2.588 100 I HA 0.191 4.352 4.170 -0.015 0.000 0.283 100 I C -0.271 175.852 176.117 0.010 0.000 1.119 100 I CA 0.164 61.472 61.300 0.014 0.000 1.419 100 I CB 0.420 38.426 38.000 0.010 0.000 1.394 100 I HN 0.346 nan 8.210 nan 0.000 0.562 101 I N 6.256 126.832 120.570 0.011 0.000 2.339 101 I HA 0.333 4.494 4.170 -0.015 0.000 0.290 101 I C -0.081 176.038 176.117 0.004 0.000 0.994 101 I CA -0.217 61.087 61.300 0.008 0.000 1.191 101 I CB 1.138 39.145 38.000 0.011 0.000 1.343 101 I HN 0.600 nan 8.210 nan 0.000 0.458 102 E N 6.607 126.808 120.200 0.001 0.000 2.275 102 E HA 0.282 4.623 4.350 -0.015 0.000 0.270 102 E C -0.666 175.932 176.600 -0.004 0.000 0.882 102 E CA -0.559 55.840 56.400 -0.001 0.000 0.758 102 E CB 1.000 30.698 29.700 -0.003 0.000 1.195 102 E HN 0.599 nan 8.360 nan 0.000 0.419 103 N N 2.916 121.614 118.700 -0.003 0.000 2.721 103 N HA -0.229 4.502 4.740 -0.015 0.000 0.249 103 N C 0.556 176.064 175.510 -0.004 0.000 1.072 103 N CA 1.432 54.479 53.050 -0.004 0.000 0.710 103 N CB -1.386 37.097 38.487 -0.007 0.000 0.993 103 N HN 0.977 nan 8.380 nan 0.000 0.547 104 G N -1.229 107.570 108.800 -0.001 0.000 2.155 104 G HA2 -0.358 3.593 3.960 -0.015 0.000 0.257 104 G HA3 -0.358 3.593 3.960 -0.015 0.000 0.257 104 G C -0.034 174.866 174.900 -0.000 0.000 0.983 104 G CA 1.132 46.232 45.100 0.001 0.000 0.676 104 G HN 0.574 nan 8.290 nan 0.000 0.528 105 K N -0.604 119.794 120.400 -0.003 0.000 2.375 105 K HA 0.637 4.948 4.320 -0.015 0.000 0.249 105 K C 0.323 176.919 176.600 -0.006 0.000 0.942 105 K CA -1.076 55.207 56.287 -0.007 0.000 0.806 105 K CB 1.899 34.390 32.500 -0.015 0.000 1.227 105 K HN 0.092 nan 8.250 nan 0.000 0.430 106 L N 2.616 123.835 121.223 -0.007 0.000 2.462 106 L HA 0.092 4.423 4.340 -0.015 0.000 0.272 106 L C 0.582 177.444 176.870 -0.012 0.000 1.166 106 L CA 0.151 54.987 54.840 -0.006 0.000 0.880 106 L CB 0.066 42.120 42.059 -0.007 0.000 1.142 106 L HN 0.429 nan 8.230 nan 0.000 0.473 107 K N 5.331 125.726 120.400 -0.007 0.000 2.142 107 K HA 0.360 4.671 4.320 -0.015 0.000 0.250 107 K C -0.825 175.769 176.600 -0.010 0.000 1.148 107 K CA -0.192 56.088 56.287 -0.011 0.000 1.040 107 K CB -0.016 32.481 32.500 -0.005 0.000 1.569 107 K HN 0.494 nan 8.250 nan 0.000 0.361 108 L N 1.309 122.520 121.223 -0.020 0.000 2.334 108 L HA 0.492 4.823 4.340 -0.015 0.000 0.272 108 L C 0.987 177.838 176.870 -0.031 0.000 1.020 108 L CA -0.963 53.867 54.840 -0.017 0.000 0.812 108 L CB 1.742 43.790 42.059 -0.018 0.000 1.264 108 L HN 0.482 nan 8.230 nan 0.000 0.439 109 G N -0.006 108.785 108.800 -0.015 0.000 2.563 109 G HA2 0.278 4.229 3.960 -0.015 0.000 0.283 109 G HA3 0.278 4.229 3.960 -0.015 0.000 0.283 109 G C -0.423 174.439 174.900 -0.063 0.000 1.309 109 G CA -0.413 44.671 45.100 -0.026 0.000 1.022 109 G HN 0.486 nan 8.290 nan 0.000 0.501 110 T N 0.451 114.956 114.554 -0.081 0.000 2.817 110 T HA 0.058 4.399 4.350 -0.015 0.000 0.295 110 T C -0.081 174.600 174.700 -0.031 0.000 0.958 110 T CA 0.612 62.595 62.100 -0.195 0.000 1.157 110 T CB -0.302 68.481 68.868 -0.141 0.000 0.898 110 T HN 0.556 nan 8.240 nan 0.000 0.536 111 W N 0.884 122.199 121.300 0.024 0.000 5.538 111 W HA -0.209 4.442 4.660 -0.015 0.000 0.377 111 W C 0.548 177.096 176.519 0.049 0.000 1.406 111 W CA -0.107 57.258 57.345 0.034 0.000 0.940 111 W CB -1.474 28.009 29.460 0.039 0.000 2.536 111 W HN 0.621 nan 8.180 nan 0.000 1.504 112 Q N 1.068 120.970 119.800 0.170 0.000 2.347 112 Q HA 0.607 4.938 4.340 -0.015 0.000 0.262 112 Q C 0.470 176.522 176.000 0.087 0.000 0.980 112 Q CA 0.134 56.018 55.803 0.136 0.000 0.867 112 Q CB 1.241 30.028 28.738 0.082 0.000 1.242 112 Q HN 0.155 nan 8.270 nan 0.000 0.453 113 G N 3.213 112.062 108.800 0.081 0.000 2.569 113 G HA2 0.615 4.567 3.960 -0.015 0.000 0.300 113 G HA3 0.615 4.567 3.960 -0.015 0.000 0.300 113 G C -1.031 173.795 174.900 -0.123 0.000 1.269 113 G CA -0.745 44.311 45.100 -0.074 0.000 0.959 113 G HN 0.660 nan 8.290 nan 0.000 0.478 114 I N 0.502 120.944 120.570 -0.213 0.000 2.336 114 I HA 0.339 4.500 4.170 -0.015 0.000 0.292 114 I C -1.131 174.833 176.117 -0.255 0.000 0.991 114 I CA -0.566 60.654 61.300 -0.133 0.000 1.227 114 I CB 1.281 39.238 38.000 -0.071 0.000 1.366 114 I HN 0.297 nan 8.210 nan 0.000 0.466 115 Y N 5.370 125.637 120.300 -0.055 0.000 2.376 115 Y HA 0.366 4.908 4.550 -0.013 0.000 0.340 115 Y C -0.311 175.484 175.900 -0.176 0.000 0.965 115 Y CA -0.770 57.258 58.100 -0.120 0.000 1.078 115 Y CB 1.777 40.077 38.460 -0.266 0.000 1.193 115 Y HN 0.386 nan 8.280 nan 0.000 0.452 116 F N 3.687 123.591 119.950 -0.077 0.000 2.472 116 F HA 0.306 4.824 4.527 -0.014 0.000 0.364 116 F C 0.478 176.080 175.800 -0.331 0.000 1.090 116 F CA -0.501 57.395 58.000 -0.172 0.000 1.188 116 F CB 0.636 39.566 39.000 -0.117 0.000 1.105 116 F HN 0.469 nan 8.300 nan 0.000 0.536 117 T N 2.730 116.818 114.554 -0.776 0.000 2.853 117 T HA 0.295 4.636 4.350 -0.015 0.000 0.317 117 T C -0.498 173.587 174.700 -1.024 0.000 1.059 117 T CA -0.845 60.693 62.100 -0.937 0.000 0.954 117 T CB 0.756 69.025 68.868 -0.999 0.000 0.994 117 T HN 0.615 nan 8.240 nan 0.000 0.479 118 E N 2.476 122.321 120.200 -0.592 0.000 2.259 118 E HA 0.377 4.718 4.350 -0.015 0.000 0.281 118 E C -0.777 175.437 176.600 -0.642 0.000 1.037 118 E CA -0.797 55.373 56.400 -0.384 0.000 0.854 118 E CB 0.282 29.977 29.700 -0.008 0.000 1.051 118 E HN 0.636 nan 8.360 nan 0.000 0.409 119 F N 2.045 121.959 119.950 -0.060 0.000 2.706 119 F HA 0.282 4.801 4.527 -0.013 0.000 0.313 119 F C 0.449 176.205 175.800 -0.073 0.000 1.096 119 F CA -0.390 57.576 58.000 -0.056 0.000 1.219 119 F CB 0.754 39.682 39.000 -0.121 0.000 1.051 119 F HN 0.430 nan 8.300 nan 0.000 0.568 120 D N 0.141 120.565 120.400 0.040 0.000 2.997 120 D HA 0.276 4.907 4.640 -0.015 0.000 0.362 120 D C 0.481 176.781 176.300 -0.001 0.000 1.298 120 D CA 0.085 54.090 54.000 0.008 0.000 0.756 120 D CB -0.040 40.715 40.800 -0.074 0.000 1.216 120 D HN 0.128 nan 8.370 nan 0.000 0.496 121 G N 0.717 109.525 108.800 0.014 0.000 2.543 121 G HA2 0.521 4.472 3.960 -0.015 0.000 0.290 121 G HA3 0.521 4.472 3.960 -0.015 0.000 0.290 121 G C -2.431 172.474 174.900 0.009 0.000 1.310 121 G CA -1.154 43.945 45.100 -0.002 0.000 1.025 121 G HN 0.110 nan 8.290 nan 0.000 0.502 122 P HA 0.395 nan 4.420 nan 0.000 0.286 122 P C -0.792 176.490 177.300 -0.030 0.000 1.269 122 P CA -0.190 62.900 63.100 -0.017 0.000 0.787 122 P CB 1.481 33.175 31.700 -0.012 0.000 0.920 123 R N 1.233 121.701 120.500 -0.054 0.000 2.739 123 R HA 0.339 4.670 4.340 -0.015 0.000 0.271 123 R C -0.974 175.268 176.300 -0.096 0.000 1.010 123 R CA -0.874 55.183 56.100 -0.072 0.000 0.897 123 R CB 1.595 31.835 30.300 -0.100 0.000 1.236 123 R HN 0.414 nan 8.270 nan 0.000 0.466 124 D N 2.497 122.850 120.400 -0.079 0.000 2.325 124 D HA 0.183 4.815 4.640 -0.015 0.000 0.251 124 D C -0.119 176.117 176.300 -0.107 0.000 1.196 124 D CA 0.112 54.068 54.000 -0.073 0.000 0.866 124 D CB 0.888 41.673 40.800 -0.026 0.000 1.101 124 D HN 0.037 nan 8.370 nan 0.000 0.476 125 R N 1.925 122.335 120.500 -0.150 0.000 2.873 125 R HA 0.540 4.872 4.340 -0.015 0.000 0.264 125 R C 0.153 176.476 176.300 0.039 0.000 1.026 125 R CA -0.893 55.110 56.100 -0.163 0.000 1.002 125 R CB 1.612 31.674 30.300 -0.395 0.000 1.174 125 R HN 0.184 nan 8.270 nan 0.000 0.488 126 K N 0.429 121.034 120.400 0.341 0.000 2.385 126 K HA 0.574 4.885 4.320 -0.015 0.000 0.248 126 K C -1.010 175.635 176.600 0.074 0.000 0.955 126 K CA -0.913 55.467 56.287 0.155 0.000 0.816 126 K CB 2.674 35.263 32.500 0.148 0.000 1.250 126 K HN 0.313 nan 8.250 nan 0.000 0.434 127 V N 2.792 122.745 119.914 0.066 0.000 2.841 127 V HA 0.602 4.713 4.120 -0.015 0.000 0.310 127 V C -1.706 174.527 176.094 0.231 0.000 1.090 127 V CA -0.809 61.537 62.300 0.075 0.000 0.930 127 V CB 1.401 33.348 31.823 0.206 0.000 1.014 127 V HN 0.516 nan 8.190 nan 0.000 0.425 128 F N 4.929 125.016 119.950 0.229 0.000 2.443 128 F HA 0.730 5.249 4.527 -0.014 0.000 0.335 128 F C 0.145 176.055 175.800 0.183 0.000 1.104 128 F CA -1.220 56.882 58.000 0.171 0.000 1.013 128 F CB 1.844 40.931 39.000 0.147 0.000 1.136 128 F HN 0.196 nan 8.300 nan 0.000 0.470 129 V N 3.103 123.215 119.914 0.329 0.000 2.483 129 V HA 0.427 4.538 4.120 -0.015 0.000 0.297 129 V C -0.456 175.723 176.094 0.143 0.000 1.027 129 V CA -1.097 61.346 62.300 0.239 0.000 0.855 129 V CB 1.806 33.798 31.823 0.281 0.000 0.995 129 V HN 0.688 nan 8.190 nan 0.000 0.424 130 K N 5.054 125.524 120.400 0.116 0.000 2.323 130 K HA 0.647 4.958 4.320 -0.015 0.000 0.259 130 K C -1.303 175.328 176.600 0.052 0.000 0.947 130 K CA -0.681 55.641 56.287 0.057 0.000 0.819 130 K CB 1.330 33.850 32.500 0.033 0.000 1.109 130 K HN 0.483 nan 8.250 nan 0.000 0.429 131 I N 6.215 126.805 120.570 0.034 0.000 2.354 131 I HA 0.373 4.534 4.170 -0.015 0.000 0.292 131 I C 0.139 176.266 176.117 0.016 0.000 0.989 131 I CA -0.646 60.673 61.300 0.030 0.000 1.188 131 I CB 0.950 38.967 38.000 0.029 0.000 1.342 131 I HN 0.632 nan 8.210 nan 0.000 0.457 132 I N 0.000 120.580 120.570 0.017 0.000 2.984 132 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 132 I CA 0.000 61.305 61.300 0.009 0.000 1.566 132 I CB 0.000 38.005 38.000 0.009 0.000 1.214 132 I HN 0.000 nan 8.210 nan 0.000 0.494