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 2xyk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSETVTLYE AIGGDATVRA LTRRFYELMD TLPEAARCRA IHPADLSGSE DATA SEQUENCE AKFYDYLTGY LGGPPVYVEK HGHPMLRRRH FVAPIGPAER DEWLLCFRRA DATA SEQUENCE MDETIENAKL REIIWAPVER LAFHMQNQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 1.311 117.017 115.700 0.009 0.000 2.389 2 S HA 0.701 5.163 4.470 -0.013 0.000 0.201 2 S C -0.304 174.302 174.600 0.009 0.000 1.422 2 S CA 0.518 58.726 58.200 0.013 0.000 1.216 2 S CB 0.744 63.956 63.200 0.020 0.000 1.130 2 S HN 0.844 nan 8.310 nan 0.000 0.465 3 S N 3.223 118.928 115.700 0.007 0.000 5.768 3 S HA 0.118 4.580 4.470 -0.013 0.000 0.129 3 S C 1.105 175.708 174.600 0.005 0.000 1.124 3 S CA 0.364 58.568 58.200 0.006 0.000 1.411 3 S CB -0.616 62.587 63.200 0.005 0.000 1.995 3 S HN 0.473 nan 8.310 nan 0.000 0.565 4 E N 1.995 122.197 120.200 0.003 0.000 2.028 4 E HA 0.066 4.409 4.350 -0.013 0.000 0.190 4 E C 0.935 177.537 176.600 0.003 0.000 0.984 4 E CA 1.763 58.165 56.400 0.003 0.000 0.800 4 E CB -0.186 29.515 29.700 0.002 0.000 0.758 4 E HN 0.719 nan 8.360 nan 0.000 0.448 5 T N -1.209 113.347 114.554 0.003 0.000 2.874 5 T HA 0.525 4.867 4.350 -0.013 0.000 0.281 5 T C 0.274 174.977 174.700 0.006 0.000 0.994 5 T CA -0.357 61.745 62.100 0.004 0.000 1.015 5 T CB 1.549 70.418 68.868 0.001 0.000 1.028 5 T HN 0.155 nan 8.240 nan 0.000 0.523 6 V N -1.527 118.392 119.914 0.009 0.000 3.040 6 V HA 0.841 4.954 4.120 -0.013 0.000 0.312 6 V C 0.287 176.393 176.094 0.019 0.000 1.115 6 V CA -0.890 61.420 62.300 0.016 0.000 0.998 6 V CB 1.259 33.093 31.823 0.018 0.000 1.042 6 V HN 1.285 nan 8.190 nan 0.000 0.433 7 T N -0.033 114.541 114.554 0.032 0.000 2.828 7 T HA 0.420 4.763 4.350 -0.013 0.000 0.290 7 T C 1.142 175.873 174.700 0.052 0.000 1.019 7 T CA -0.130 61.991 62.100 0.036 0.000 1.031 7 T CB 0.832 69.731 68.868 0.052 0.000 1.001 7 T HN 0.685 nan 8.240 nan 0.000 0.531 8 L N 0.087 121.337 121.223 0.044 0.000 2.043 8 L HA -0.089 4.243 4.340 -0.013 0.000 0.212 8 L C 2.479 179.411 176.870 0.102 0.000 1.075 8 L CA 1.662 56.538 54.840 0.060 0.000 0.752 8 L CB -0.739 41.349 42.059 0.049 0.000 0.891 8 L HN 0.754 nan 8.230 nan 0.000 0.432 9 Y N 0.970 121.260 120.300 -0.017 0.000 2.097 9 Y HA -0.335 4.207 4.550 -0.015 0.000 0.282 9 Y C 2.539 178.438 175.900 -0.002 0.000 1.152 9 Y CA 2.055 60.150 58.100 -0.009 0.000 1.136 9 Y CB -0.209 38.237 38.460 -0.024 0.000 0.975 9 Y HN 0.186 nan 8.280 nan 0.000 0.498 10 E N -0.333 119.943 120.200 0.128 0.000 2.058 10 E HA -0.265 4.077 4.350 -0.013 0.000 0.194 10 E C 2.365 178.952 176.600 -0.023 0.000 0.997 10 E CA 1.159 57.575 56.400 0.025 0.000 0.801 10 E CB -0.436 29.301 29.700 0.061 0.000 0.746 10 E HN 0.569 nan 8.360 nan 0.000 0.450 11 A N 1.470 124.293 122.820 0.004 0.000 1.940 11 A HA -0.191 4.122 4.320 -0.013 0.000 0.219 11 A C 2.230 179.802 177.584 -0.021 0.000 1.176 11 A CA 1.657 53.692 52.037 -0.002 0.000 0.631 11 A CB -0.837 18.172 19.000 0.015 0.000 0.814 11 A HN 0.464 nan 8.150 nan 0.000 0.446 12 I N -5.268 115.280 120.570 -0.036 0.000 3.728 12 I HA 0.470 4.632 4.170 -0.013 0.000 0.307 12 I C 1.158 177.223 176.117 -0.086 0.000 1.276 12 I CA 0.816 62.088 61.300 -0.046 0.000 1.285 12 I CB 0.187 38.172 38.000 -0.026 0.000 1.038 12 I HN 0.383 nan 8.210 nan 0.000 0.445 13 G N 0.728 109.449 108.800 -0.131 0.000 2.154 13 G HA2 0.050 4.002 3.960 -0.013 0.000 0.186 13 G HA3 0.050 4.002 3.960 -0.013 0.000 0.186 13 G C 0.773 175.517 174.900 -0.260 0.000 1.000 13 G CA -0.276 44.736 45.100 -0.146 0.000 0.664 13 G HN 1.265 nan 8.290 nan 0.000 0.513 14 G N 0.265 108.765 108.800 -0.500 0.000 2.566 14 G HA2 -0.240 3.713 3.960 -0.013 0.000 0.280 14 G HA3 -0.240 3.713 3.960 -0.013 0.000 0.280 14 G C 0.748 175.248 174.900 -0.667 0.000 1.225 14 G CA 1.262 45.715 45.100 -1.078 0.000 0.966 14 G HN 1.299 nan 8.290 nan 0.000 0.560 15 D N 0.264 120.450 120.400 -0.357 0.000 2.092 15 D HA 0.111 4.743 4.640 -0.013 0.000 0.193 15 D C 2.838 179.181 176.300 0.072 0.000 0.994 15 D CA 3.063 57.089 54.000 0.044 0.000 0.828 15 D CB -0.734 40.176 40.800 0.183 0.000 0.963 15 D HN 1.047 nan 8.370 nan 0.000 0.450 16 A N -0.755 122.069 122.820 0.006 0.000 1.986 16 A HA -0.197 4.116 4.320 -0.013 0.000 0.220 16 A C 2.350 179.936 177.584 0.004 0.000 1.171 16 A CA 2.350 54.394 52.037 0.011 0.000 0.640 16 A CB -0.967 18.027 19.000 -0.010 0.000 0.811 16 A HN 0.362 nan 8.150 nan 0.000 0.451 17 T N -0.719 113.813 114.554 -0.037 0.000 2.851 17 T HA -0.048 4.295 4.350 -0.013 0.000 0.262 17 T C 1.876 176.586 174.700 0.018 0.000 1.043 17 T CA 1.398 63.479 62.100 -0.031 0.000 1.140 17 T CB -0.297 68.529 68.868 -0.071 0.000 0.872 17 T HN 0.185 nan 8.240 nan 0.000 0.446 18 V N 1.703 121.653 119.914 0.059 0.000 2.427 18 V HA -0.126 3.986 4.120 -0.013 0.000 0.248 18 V C 2.621 178.874 176.094 0.266 0.000 1.051 18 V CA 1.395 63.789 62.300 0.157 0.000 1.048 18 V CB -0.605 31.341 31.823 0.205 0.000 0.666 18 V HN 0.366 nan 8.190 nan 0.000 0.456 19 R N 0.428 121.097 120.500 0.281 0.000 2.096 19 R HA -0.193 4.140 4.340 -0.013 0.000 0.240 19 R C 2.435 178.783 176.300 0.080 0.000 1.139 19 R CA 1.755 57.935 56.100 0.134 0.000 0.952 19 R CB -0.658 29.660 30.300 0.030 0.000 0.854 19 R HN 0.549 nan 8.270 nan 0.000 0.436 20 A N 1.090 123.944 122.820 0.057 0.000 1.929 20 A HA -0.119 4.194 4.320 -0.013 0.000 0.216 20 A C 2.106 179.712 177.584 0.037 0.000 1.176 20 A CA 0.787 52.843 52.037 0.032 0.000 0.628 20 A CB -0.408 18.596 19.000 0.007 0.000 0.816 20 A HN 0.230 nan 8.150 nan 0.000 0.444 21 L N -0.075 121.165 121.223 0.028 0.000 1.989 21 L HA -0.144 4.188 4.340 -0.013 0.000 0.211 21 L C 2.434 179.341 176.870 0.060 0.000 1.071 21 L CA 2.949 57.778 54.840 -0.018 0.000 0.749 21 L CB -1.031 40.987 42.059 -0.069 0.000 0.890 21 L HN 0.353 nan 8.230 nan 0.000 0.431 22 T N -0.939 113.706 114.554 0.152 0.000 2.821 22 T HA -0.159 4.184 4.350 -0.013 0.000 0.267 22 T C 1.968 176.909 174.700 0.401 0.000 1.046 22 T CA 1.328 63.623 62.100 0.325 0.000 1.139 22 T CB -0.238 68.868 68.868 0.398 0.000 0.871 22 T HN 0.218 nan 8.240 nan 0.000 0.454 23 R N 1.510 122.154 120.500 0.240 0.000 2.073 23 R HA -0.004 4.328 4.340 -0.013 0.000 0.234 23 R C 2.390 178.782 176.300 0.153 0.000 1.134 23 R CA 1.528 57.739 56.100 0.185 0.000 0.952 23 R CB -0.407 29.944 30.300 0.086 0.000 0.850 23 R HN 0.093 nan 8.270 nan 0.000 0.433 24 R N -0.426 120.136 120.500 0.102 0.000 2.092 24 R HA -0.068 4.264 4.340 -0.013 0.000 0.231 24 R C 1.983 178.311 176.300 0.047 0.000 1.119 24 R CA 1.534 57.664 56.100 0.050 0.000 0.970 24 R CB -1.016 29.291 30.300 0.012 0.000 0.864 24 R HN 0.353 nan 8.270 nan 0.000 0.440 25 F N -0.188 119.704 119.950 -0.096 0.000 2.069 25 F HA -0.225 4.296 4.527 -0.011 0.000 0.298 25 F C 1.382 177.000 175.800 -0.303 0.000 1.113 25 F CA 1.720 59.581 58.000 -0.232 0.000 1.214 25 F CB -0.639 38.203 39.000 -0.262 0.000 0.978 25 F HN 0.051 nan 8.300 nan 0.000 0.474 26 Y N 0.457 120.675 120.300 -0.137 0.000 2.314 26 Y HA -0.114 4.429 4.550 -0.011 0.000 0.293 26 Y C 2.597 178.370 175.900 -0.212 0.000 1.129 26 Y CA 1.527 59.462 58.100 -0.275 0.000 1.201 26 Y CB -0.919 37.503 38.460 -0.063 0.000 0.999 26 Y HN 0.237 nan 8.280 nan 0.000 0.541 27 E N 0.562 120.763 120.200 0.001 0.000 2.038 27 E HA -0.215 4.127 4.350 -0.013 0.000 0.195 27 E C 2.038 178.585 176.600 -0.088 0.000 1.000 27 E CA 1.448 57.831 56.400 -0.028 0.000 0.803 27 E CB -0.342 29.355 29.700 -0.004 0.000 0.750 27 E HN 0.430 nan 8.360 nan 0.000 0.448 28 L N 0.452 121.598 121.223 -0.128 0.000 2.079 28 L HA -0.212 4.120 4.340 -0.013 0.000 0.210 28 L C 2.835 179.584 176.870 -0.201 0.000 1.081 28 L CA 1.171 55.924 54.840 -0.145 0.000 0.752 28 L CB -0.365 41.612 42.059 -0.136 0.000 0.896 28 L HN 0.368 nan 8.230 nan 0.000 0.433 29 M N -0.429 118.968 119.600 -0.339 0.000 2.229 29 M HA -0.217 4.255 4.480 -0.013 0.000 0.264 29 M C 1.547 177.733 176.300 -0.191 0.000 1.063 29 M CA 1.790 56.874 55.300 -0.360 0.000 1.114 29 M CB -0.085 32.133 32.600 -0.636 0.000 1.387 29 M HN 0.145 nan 8.290 nan 0.000 0.420 30 D N -0.718 119.600 120.400 -0.137 0.000 2.323 30 D HA -0.057 4.575 4.640 -0.013 0.000 0.209 30 D C 1.715 177.982 176.300 -0.055 0.000 0.973 30 D CA 1.624 55.580 54.000 -0.072 0.000 0.874 30 D CB 0.302 41.077 40.800 -0.041 0.000 0.930 30 D HN 0.534 nan 8.370 nan 0.000 0.521 31 T N -3.029 111.487 114.554 -0.063 0.000 2.955 31 T HA 0.241 4.583 4.350 -0.013 0.000 0.251 31 T C 0.929 175.604 174.700 -0.042 0.000 1.002 31 T CA -0.359 61.715 62.100 -0.044 0.000 0.970 31 T CB -0.025 68.821 68.868 -0.037 0.000 1.091 31 T HN -0.078 nan 8.240 nan 0.000 0.495 32 L N 2.832 124.022 121.223 -0.054 0.000 2.313 32 L HA 0.323 4.655 4.340 -0.013 0.000 0.282 32 L C -1.558 175.292 176.870 -0.033 0.000 1.092 32 L CA -2.085 52.729 54.840 -0.042 0.000 0.831 32 L CB 1.247 43.277 42.059 -0.049 0.000 1.159 32 L HN 0.002 nan 8.230 nan 0.000 0.442 33 P HA -0.172 nan 4.420 nan 0.000 0.218 33 P C 1.039 178.333 177.300 -0.009 0.000 1.149 33 P CA 0.888 63.979 63.100 -0.014 0.000 0.817 33 P CB 0.119 31.813 31.700 -0.010 0.000 0.785 34 E N -0.059 120.136 120.200 -0.008 0.000 2.409 34 E HA -0.047 4.295 4.350 -0.013 0.000 0.198 34 E C 1.235 177.837 176.600 0.002 0.000 1.024 34 E CA 1.019 57.419 56.400 0.001 0.000 0.861 34 E CB -0.839 28.865 29.700 0.007 0.000 0.788 34 E HN 0.214 nan 8.360 nan 0.000 0.521 35 A N 0.698 123.510 122.820 -0.014 0.000 2.465 35 A HA 0.599 4.911 4.320 -0.013 0.000 0.255 35 A C 2.044 179.618 177.584 -0.016 0.000 1.274 35 A CA 0.423 52.447 52.037 -0.022 0.000 0.920 35 A CB 0.046 19.002 19.000 -0.073 0.000 1.033 35 A HN 0.247 nan 8.150 nan 0.000 0.516 36 A N 0.751 123.567 122.820 -0.007 0.000 1.908 36 A HA -0.175 4.138 4.320 -0.013 0.000 0.218 36 A C 2.164 179.758 177.584 0.016 0.000 1.181 36 A CA 1.856 53.893 52.037 -0.000 0.000 0.627 36 A CB -0.328 18.672 19.000 -0.000 0.000 0.818 36 A HN 0.417 nan 8.150 nan 0.000 0.445 37 R N -0.790 119.723 120.500 0.022 0.000 2.073 37 R HA -0.128 4.204 4.340 -0.013 0.000 0.234 37 R C 2.343 178.678 176.300 0.059 0.000 1.134 37 R CA 1.464 57.582 56.100 0.031 0.000 0.952 37 R CB -1.681 28.635 30.300 0.025 0.000 0.850 37 R HN 0.678 nan 8.270 nan 0.000 0.433 38 C N 0.444 119.791 119.300 0.079 0.000 2.425 38 C HA -0.023 4.429 4.460 -0.013 0.000 0.277 38 C C 2.651 177.751 174.990 0.183 0.000 1.280 38 C CA 0.807 59.916 59.018 0.152 0.000 1.744 38 C CB -0.668 27.164 27.740 0.154 0.000 1.989 38 C HN 0.378 nan 8.230 nan 0.000 0.491 39 R N 1.475 122.016 120.500 0.068 0.000 2.096 39 R HA 0.027 4.359 4.340 -0.013 0.000 0.235 39 R C 2.206 178.567 176.300 0.102 0.000 1.127 39 R CA 2.158 58.289 56.100 0.052 0.000 0.968 39 R CB -0.976 29.317 30.300 -0.012 0.000 0.861 39 R HN 0.544 nan 8.270 nan 0.000 0.440 40 A N 0.718 123.581 122.820 0.073 0.000 2.024 40 A HA -0.103 4.210 4.320 -0.013 0.000 0.220 40 A C 2.051 179.667 177.584 0.054 0.000 1.164 40 A CA 1.681 53.748 52.037 0.050 0.000 0.643 40 A CB -0.784 18.232 19.000 0.027 0.000 0.806 40 A HN 0.579 nan 8.150 nan 0.000 0.451 41 I N -4.470 116.146 120.570 0.076 0.000 3.860 41 I HA 0.239 4.402 4.170 -0.013 0.000 0.319 41 I C 0.705 176.809 176.117 -0.021 0.000 1.279 41 I CA -0.345 60.963 61.300 0.014 0.000 1.220 41 I CB -0.299 37.689 38.000 -0.020 0.000 1.027 41 I HN 0.115 nan 8.210 nan 0.000 0.428 42 H N 2.415 121.503 119.070 0.029 0.000 2.505 42 H HA 0.433 4.981 4.556 -0.014 0.000 0.355 42 H C -2.155 173.181 175.328 0.013 0.000 1.179 42 H CA -1.190 54.881 56.048 0.039 0.000 1.343 42 H CB 0.250 30.060 29.762 0.081 0.000 1.501 42 H HN 0.021 nan 8.280 nan 0.000 0.569 43 P HA -0.010 nan 4.420 nan 0.000 0.267 43 P C 0.007 177.339 177.300 0.054 0.000 1.200 43 P CA 0.107 63.238 63.100 0.051 0.000 0.772 43 P CB 0.646 32.365 31.700 0.031 0.000 0.855 44 A N 1.750 124.587 122.820 0.028 0.000 1.940 44 A HA -0.139 4.174 4.320 -0.013 0.000 0.219 44 A C 1.032 178.624 177.584 0.013 0.000 1.176 44 A CA 1.507 53.556 52.037 0.020 0.000 0.631 44 A CB -0.766 18.241 19.000 0.011 0.000 0.814 44 A HN 0.583 nan 8.150 nan 0.000 0.446 45 D N -0.448 119.957 120.400 0.008 0.000 2.373 45 D HA 0.395 5.027 4.640 -0.013 0.000 0.227 45 D C 0.607 176.899 176.300 -0.013 0.000 1.091 45 D CA -0.363 53.636 54.000 -0.003 0.000 0.840 45 D CB 0.681 41.478 40.800 -0.004 0.000 1.060 45 D HN 0.182 nan 8.370 nan 0.000 0.502 46 L N 2.638 123.840 121.223 -0.033 0.000 2.610 46 L HA -0.045 4.287 4.340 -0.013 0.000 0.232 46 L C 2.058 178.830 176.870 -0.163 0.000 1.149 46 L CA 0.079 54.858 54.840 -0.102 0.000 0.872 46 L CB -0.109 41.883 42.059 -0.112 0.000 0.992 46 L HN 0.316 nan 8.230 nan 0.000 0.447 47 S N 0.451 116.102 115.700 -0.082 0.000 2.359 47 S HA -0.159 4.303 4.470 -0.013 0.000 0.224 47 S C 2.051 176.623 174.600 -0.047 0.000 1.035 47 S CA 1.548 59.711 58.200 -0.061 0.000 1.018 47 S CB -0.408 62.778 63.200 -0.024 0.000 0.876 47 S HN 0.631 nan 8.310 nan 0.000 0.448 48 G N 0.716 109.500 108.800 -0.026 0.000 2.421 48 G HA2 -0.099 3.854 3.960 -0.013 0.000 0.217 48 G HA3 -0.099 3.854 3.960 -0.013 0.000 0.217 48 G C 1.535 176.444 174.900 0.014 0.000 1.143 48 G CA 0.902 46.009 45.100 0.012 0.000 0.784 48 G HN 0.512 nan 8.290 nan 0.000 0.541 49 S N 0.156 115.823 115.700 -0.055 0.000 2.368 49 S HA -0.091 4.372 4.470 -0.013 0.000 0.224 49 S C 2.079 176.624 174.600 -0.092 0.000 1.029 49 S CA 1.380 59.550 58.200 -0.051 0.000 0.988 49 S CB -0.175 62.965 63.200 -0.101 0.000 0.838 49 S HN 0.650 nan 8.310 nan 0.000 0.462 50 E N 1.353 121.338 120.200 -0.358 0.000 2.051 50 E HA -0.152 4.191 4.350 -0.013 0.000 0.192 50 E C 2.170 178.917 176.600 0.245 0.000 0.991 50 E CA 1.018 57.356 56.400 -0.105 0.000 0.799 50 E CB -0.296 29.321 29.700 -0.138 0.000 0.748 50 E HN 0.447 nan 8.360 nan 0.000 0.449 51 A N 1.321 124.246 122.820 0.175 0.000 1.892 51 A HA -0.264 4.048 4.320 -0.013 0.000 0.218 51 A C 2.073 179.909 177.584 0.421 0.000 1.188 51 A CA 2.036 54.242 52.037 0.281 0.000 0.631 51 A CB -0.483 18.632 19.000 0.192 0.000 0.822 51 A HN 0.190 nan 8.150 nan 0.000 0.447 52 K N -1.913 118.707 120.400 0.368 0.000 2.057 52 K HA -0.075 4.237 4.320 -0.013 0.000 0.206 52 K C 1.847 178.821 176.600 0.625 0.000 1.050 52 K CA 1.392 57.950 56.287 0.452 0.000 0.935 52 K CB -0.306 32.360 32.500 0.277 0.000 0.715 52 K HN 0.450 nan 8.250 nan 0.000 0.439 53 F N 0.930 121.133 119.950 0.422 0.000 2.146 53 F HA -0.193 4.325 4.527 -0.016 0.000 0.298 53 F C 2.208 178.285 175.800 0.462 0.000 1.096 53 F CA 0.709 58.981 58.000 0.453 0.000 1.275 53 F CB -0.720 38.626 39.000 0.577 0.000 1.008 53 F HN 0.045 nan 8.300 nan 0.000 0.480 54 Y N 1.129 121.644 120.300 0.358 0.000 2.128 54 Y HA -0.245 4.298 4.550 -0.012 0.000 0.284 54 Y C 2.151 178.181 175.900 0.217 0.000 1.154 54 Y CA 2.274 60.498 58.100 0.205 0.000 1.149 54 Y CB -0.814 37.774 38.460 0.214 0.000 0.976 54 Y HN 0.007 nan 8.280 nan 0.000 0.505 55 D N -0.721 119.760 120.400 0.135 0.000 2.117 55 D HA -0.222 4.410 4.640 -0.013 0.000 0.197 55 D C 1.959 178.370 176.300 0.186 0.000 0.987 55 D CA 1.716 55.765 54.000 0.082 0.000 0.829 55 D CB -0.852 40.157 40.800 0.348 0.000 0.961 55 D HN 0.542 nan 8.370 nan 0.000 0.460 56 Y N 1.208 121.649 120.300 0.235 0.000 2.145 56 Y HA -0.151 4.389 4.550 -0.016 0.000 0.286 56 Y C 2.157 178.057 175.900 -0.001 0.000 1.145 56 Y CA 1.396 59.513 58.100 0.027 0.000 1.148 56 Y CB -0.327 38.066 38.460 -0.112 0.000 0.981 56 Y HN -0.079 nan 8.280 nan 0.000 0.507 57 L N -1.034 120.177 121.223 -0.019 0.000 2.109 57 L HA -0.198 4.134 4.340 -0.013 0.000 0.207 57 L C 2.326 179.167 176.870 -0.048 0.000 1.086 57 L CA 1.536 56.331 54.840 -0.075 0.000 0.760 57 L CB -0.807 41.153 42.059 -0.166 0.000 0.910 57 L HN 0.222 nan 8.230 nan 0.000 0.437 58 T N -0.251 114.226 114.554 -0.129 0.000 2.635 58 T HA -0.193 4.149 4.350 -0.013 0.000 0.267 58 T C 1.770 176.302 174.700 -0.280 0.000 1.040 58 T CA 1.666 63.661 62.100 -0.175 0.000 1.156 58 T CB -0.624 68.047 68.868 -0.329 0.000 0.863 58 T HN 0.567 nan 8.240 nan 0.000 0.430 59 G N -0.283 108.378 108.800 -0.232 0.000 2.414 59 G HA2 -0.228 3.725 3.960 -0.013 0.000 0.215 59 G HA3 -0.228 3.725 3.960 -0.013 0.000 0.215 59 G C 1.379 176.147 174.900 -0.219 0.000 1.188 59 G CA 0.787 45.752 45.100 -0.224 0.000 0.783 59 G HN 0.550 nan 8.290 nan 0.000 0.537 60 Y N 1.122 121.170 120.300 -0.421 0.000 2.181 60 Y HA -0.106 4.433 4.550 -0.020 0.000 0.284 60 Y C 2.209 178.011 175.900 -0.163 0.000 1.179 60 Y CA 1.484 59.363 58.100 -0.368 0.000 1.179 60 Y CB -0.095 38.033 38.460 -0.553 0.000 0.973 60 Y HN 0.114 nan 8.280 nan 0.000 0.519 61 L N -0.853 120.324 121.223 -0.077 0.000 2.591 61 L HA 0.222 4.555 4.340 -0.013 0.000 0.228 61 L C 1.691 178.530 176.870 -0.052 0.000 1.133 61 L CA 0.680 55.504 54.840 -0.027 0.000 0.880 61 L CB -0.238 41.935 42.059 0.190 0.000 1.033 61 L HN 0.472 nan 8.230 nan 0.000 0.450 62 G N -0.722 107.979 108.800 -0.165 0.000 2.184 62 G HA2 -0.197 3.755 3.960 -0.013 0.000 0.206 62 G HA3 -0.197 3.755 3.960 -0.013 0.000 0.206 62 G C 0.586 175.319 174.900 -0.278 0.000 0.995 62 G CA -0.318 44.687 45.100 -0.158 0.000 0.651 62 G HN 0.472 nan 8.290 nan 0.000 0.511 63 G N 0.397 108.818 108.800 -0.633 0.000 2.570 63 G HA2 0.572 4.525 3.960 -0.013 0.000 0.276 63 G HA3 0.572 4.525 3.960 -0.013 0.000 0.276 63 G C -1.672 172.893 174.900 -0.558 0.000 1.346 63 G CA -0.315 44.082 45.100 -1.172 0.000 1.034 63 G HN 0.250 nan 8.290 nan 0.000 0.512 64 P HA 0.133 nan 4.420 nan 0.000 0.265 64 P C -2.259 174.925 177.300 -0.194 0.000 1.193 64 P CA -0.971 61.988 63.100 -0.236 0.000 0.765 64 P CB 0.431 32.035 31.700 -0.160 0.000 0.823 65 P HA 0.011 nan 4.420 nan 0.000 0.232 65 P C 0.846 178.125 177.300 -0.037 0.000 1.738 65 P CA 0.008 63.060 63.100 -0.079 0.000 0.948 65 P CB -0.269 31.392 31.700 -0.063 0.000 1.943 66 V N -0.411 119.481 119.914 -0.037 0.000 2.548 66 V HA -0.236 3.877 4.120 -0.013 0.000 0.249 66 V C 2.222 178.340 176.094 0.040 0.000 1.055 66 V CA 1.468 63.760 62.300 -0.014 0.000 1.065 66 V CB -1.361 30.448 31.823 -0.023 0.000 0.681 66 V HN 0.218 nan 8.190 nan 0.000 0.462 67 Y N 0.740 121.058 120.300 0.030 0.000 2.163 67 Y HA -0.188 4.357 4.550 -0.010 0.000 0.288 67 Y C 2.386 178.363 175.900 0.129 0.000 1.136 67 Y CA 1.892 60.103 58.100 0.185 0.000 1.147 67 Y CB -0.253 38.368 38.460 0.269 0.000 0.987 67 Y HN 0.028 nan 8.280 nan 0.000 0.509 68 V N 0.771 120.827 119.914 0.236 0.000 2.343 68 V HA -0.305 3.808 4.120 -0.013 0.000 0.247 68 V C 2.322 178.370 176.094 -0.077 0.000 1.051 68 V CA 2.246 64.600 62.300 0.091 0.000 1.036 68 V CB -0.713 31.157 31.823 0.078 0.000 0.654 68 V HN 0.452 nan 8.190 nan 0.000 0.451 69 E N 0.027 120.177 120.200 -0.084 0.000 2.114 69 E HA -0.301 4.042 4.350 -0.013 0.000 0.199 69 E C 2.243 178.725 176.600 -0.196 0.000 1.008 69 E CA 1.824 58.153 56.400 -0.117 0.000 0.810 69 E CB 0.008 29.653 29.700 -0.092 0.000 0.739 69 E HN 0.624 nan 8.360 nan 0.000 0.456 70 K N -1.196 118.994 120.400 -0.349 0.000 2.099 70 K HA -0.009 4.303 4.320 -0.013 0.000 0.203 70 K C 1.843 178.065 176.600 -0.631 0.000 1.047 70 K CA 0.929 56.863 56.287 -0.587 0.000 0.963 70 K CB 0.098 32.017 32.500 -0.968 0.000 0.759 70 K HN 0.257 nan 8.250 nan 0.000 0.451 71 H N -0.721 118.178 119.070 -0.286 0.000 2.827 71 H HA 0.244 4.792 4.556 -0.013 0.000 0.269 71 H C 1.103 176.352 175.328 -0.132 0.000 1.031 71 H CA 0.614 56.498 56.048 -0.273 0.000 1.202 71 H CB 1.002 30.430 29.762 -0.557 0.000 1.511 71 H HN 0.351 nan 8.280 nan 0.000 0.517 72 G N 1.421 110.193 108.800 -0.046 0.000 2.553 72 G HA2 -0.270 3.683 3.960 -0.013 0.000 0.242 72 G HA3 -0.270 3.683 3.960 -0.013 0.000 0.242 72 G C -0.475 174.468 174.900 0.071 0.000 1.277 72 G CA -0.468 44.617 45.100 -0.025 0.000 0.910 72 G HN 0.472 nan 8.290 nan 0.000 0.576 73 H N 2.033 121.197 119.070 0.157 0.000 3.070 73 H HA 0.158 4.706 4.556 -0.013 0.000 0.313 73 H C -0.835 174.656 175.328 0.271 0.000 0.997 73 H CA -0.032 56.129 56.048 0.188 0.000 1.438 73 H CB 0.809 30.644 29.762 0.121 0.000 1.455 73 H HN 0.177 nan 8.280 nan 0.000 0.575 74 P HA -0.187 nan 4.420 nan 0.000 0.214 74 P C 0.622 178.082 177.300 0.267 0.000 1.163 74 P CA 0.953 64.302 63.100 0.415 0.000 0.889 74 P CB 0.211 32.107 31.700 0.327 0.000 0.790 75 M N -2.835 116.890 119.600 0.208 0.000 2.206 75 M HA -0.180 4.292 4.480 -0.013 0.000 0.197 75 M C 0.799 177.164 176.300 0.108 0.000 0.375 75 M CA 0.540 55.919 55.300 0.131 0.000 0.410 75 M CB -2.317 30.357 32.600 0.122 0.000 1.204 75 M HN 0.066 nan 8.290 nan 0.000 0.932 76 L N -0.883 120.394 121.223 0.090 0.000 2.042 76 L HA -0.221 4.111 4.340 -0.013 0.000 0.210 76 L C 2.484 179.444 176.870 0.150 0.000 1.076 76 L CA 2.297 57.200 54.840 0.104 0.000 0.749 76 L CB -0.545 41.494 42.059 -0.032 0.000 0.893 76 L HN 0.540 nan 8.230 nan 0.000 0.432 77 R N 0.761 121.285 120.500 0.040 0.000 2.091 77 R HA -0.239 4.094 4.340 -0.013 0.000 0.238 77 R C 2.507 178.841 176.300 0.058 0.000 1.136 77 R CA 1.910 58.004 56.100 -0.011 0.000 0.959 77 R CB -0.217 30.029 30.300 -0.089 0.000 0.856 77 R HN 0.252 nan 8.270 nan 0.000 0.437 78 R N 0.331 120.854 120.500 0.039 0.000 2.083 78 R HA -0.128 4.205 4.340 -0.013 0.000 0.237 78 R C 2.132 178.495 176.300 0.104 0.000 1.137 78 R CA 1.840 57.965 56.100 0.042 0.000 0.951 78 R CB -0.213 30.090 30.300 0.004 0.000 0.851 78 R HN 0.224 nan 8.270 nan 0.000 0.434 79 R N -1.044 119.508 120.500 0.087 0.000 2.115 79 R HA -0.102 4.230 4.340 -0.013 0.000 0.230 79 R C 1.814 178.075 176.300 -0.066 0.000 1.111 79 R CA 1.654 57.762 56.100 0.013 0.000 0.976 79 R CB -0.235 30.055 30.300 -0.015 0.000 0.870 79 R HN 0.474 nan 8.270 nan 0.000 0.445 80 H N -1.522 117.533 119.070 -0.024 0.000 2.544 80 H HA 0.001 4.552 4.556 -0.009 0.000 0.269 80 H C 1.155 176.471 175.328 -0.020 0.000 0.970 80 H CA 0.447 56.454 56.048 -0.068 0.000 1.219 80 H CB 0.064 29.746 29.762 -0.133 0.000 1.421 80 H HN 0.074 nan 8.280 nan 0.000 0.555 81 F N 1.225 121.173 119.950 -0.005 0.000 2.307 81 F HA -0.177 4.341 4.527 -0.014 0.000 0.301 81 F C 2.035 177.806 175.800 -0.047 0.000 1.076 81 F CA 0.963 58.941 58.000 -0.036 0.000 1.383 81 F CB -0.114 38.864 39.000 -0.038 0.000 1.055 81 F HN 0.105 nan 8.300 nan 0.000 0.526 82 V N -1.816 118.074 119.914 -0.041 0.000 3.041 82 V HA 0.274 4.387 4.120 -0.013 0.000 0.260 82 V C 1.012 177.005 176.094 -0.169 0.000 1.105 82 V CA 0.491 62.722 62.300 -0.115 0.000 1.125 82 V CB -1.734 30.052 31.823 -0.061 0.000 0.730 82 V HN 0.256 nan 8.190 nan 0.000 0.479 83 A N 1.997 124.715 122.820 -0.169 0.000 2.312 83 A HA 0.798 5.110 4.320 -0.013 0.000 0.328 83 A C -2.711 174.766 177.584 -0.179 0.000 1.158 83 A CA -2.049 49.892 52.037 -0.159 0.000 0.821 83 A CB 0.808 19.719 19.000 -0.148 0.000 1.170 83 A HN 0.322 nan 8.150 nan 0.000 0.490 84 P HA 0.356 nan 4.420 nan 0.000 0.280 84 P C -1.018 176.219 177.300 -0.104 0.000 1.386 84 P CA 0.328 63.340 63.100 -0.147 0.000 0.899 84 P CB 0.166 31.793 31.700 -0.122 0.000 1.098 85 I N 3.247 123.751 120.570 -0.110 0.000 2.371 85 I HA 0.390 4.553 4.170 -0.013 0.000 0.282 85 I C 1.128 177.185 176.117 -0.099 0.000 1.031 85 I CA -0.336 60.908 61.300 -0.094 0.000 1.180 85 I CB 1.514 39.448 38.000 -0.110 0.000 1.336 85 I HN 0.286 nan 8.210 nan 0.000 0.467 86 G N 5.769 114.521 108.800 -0.080 0.000 2.568 86 G HA2 0.408 4.360 3.960 -0.013 0.000 0.293 86 G HA3 0.408 4.360 3.960 -0.013 0.000 0.293 86 G C -2.043 172.802 174.900 -0.093 0.000 1.347 86 G CA -1.186 43.868 45.100 -0.076 0.000 1.039 86 G HN 0.285 nan 8.290 nan 0.000 0.523 87 P HA -0.105 nan 4.420 nan 0.000 0.216 87 P C 1.965 179.220 177.300 -0.074 0.000 1.150 87 P CA 2.170 65.209 63.100 -0.102 0.000 0.843 87 P CB 0.127 31.798 31.700 -0.049 0.000 0.787 88 A N -0.235 122.563 122.820 -0.035 0.000 1.873 88 A HA -0.203 4.110 4.320 -0.013 0.000 0.215 88 A C 2.141 179.732 177.584 0.012 0.000 1.186 88 A CA 1.715 53.749 52.037 -0.005 0.000 0.616 88 A CB -1.225 17.776 19.000 0.002 0.000 0.823 88 A HN 0.087 nan 8.150 nan 0.000 0.442 89 E N -0.383 119.819 120.200 0.004 0.000 2.077 89 E HA -0.160 4.182 4.350 -0.013 0.000 0.193 89 E C 2.157 178.795 176.600 0.063 0.000 0.989 89 E CA 1.289 57.716 56.400 0.045 0.000 0.800 89 E CB -0.300 29.414 29.700 0.024 0.000 0.746 89 E HN 0.611 nan 8.360 nan 0.000 0.452 90 R N 0.845 121.317 120.500 -0.046 0.000 2.080 90 R HA -0.179 4.153 4.340 -0.013 0.000 0.236 90 R C 1.092 177.387 176.300 -0.008 0.000 1.137 90 R CA 1.956 57.981 56.100 -0.126 0.000 0.943 90 R CB -0.218 29.877 30.300 -0.342 0.000 0.846 90 R HN 0.124 nan 8.270 nan 0.000 0.431 91 D N 0.277 120.671 120.400 -0.009 0.000 2.224 91 D HA -0.103 4.529 4.640 -0.013 0.000 0.205 91 D C 1.680 178.082 176.300 0.170 0.000 0.965 91 D CA 1.042 55.092 54.000 0.084 0.000 0.852 91 D CB -0.059 40.779 40.800 0.064 0.000 0.947 91 D HN 0.477 nan 8.370 nan 0.000 0.494 92 E N -0.532 119.758 120.200 0.150 0.000 2.158 92 E HA -0.116 4.226 4.350 -0.013 0.000 0.191 92 E C 1.790 178.516 176.600 0.210 0.000 0.982 92 E CA 0.211 56.697 56.400 0.144 0.000 0.823 92 E CB -0.041 29.712 29.700 0.089 0.000 0.766 92 E HN 0.342 nan 8.360 nan 0.000 0.468 93 W N 1.407 122.767 121.300 0.100 0.000 2.355 93 W HA -0.159 4.491 4.660 -0.016 0.000 0.309 93 W C 1.745 178.469 176.519 0.343 0.000 1.206 93 W CA 1.234 58.708 57.345 0.213 0.000 1.284 93 W CB -0.098 29.451 29.460 0.149 0.000 1.145 93 W HN -0.040 nan 8.180 nan 0.000 0.502 94 L N 0.158 121.810 121.223 0.715 0.000 2.083 94 L HA -0.224 4.108 4.340 -0.013 0.000 0.209 94 L C 2.466 179.669 176.870 0.555 0.000 1.083 94 L CA 1.062 56.331 54.840 0.717 0.000 0.752 94 L CB -1.184 41.224 42.059 0.583 0.000 0.899 94 L HN 0.142 nan 8.230 nan 0.000 0.433 95 L N -0.316 121.116 121.223 0.349 0.000 1.990 95 L HA -0.269 4.063 4.340 -0.013 0.000 0.213 95 L C 2.520 179.490 176.870 0.166 0.000 1.072 95 L CA 2.046 57.012 54.840 0.209 0.000 0.755 95 L CB -0.598 41.537 42.059 0.127 0.000 0.889 95 L HN 0.263 nan 8.230 nan 0.000 0.432 96 C N -1.163 118.225 119.300 0.147 0.000 2.466 96 C HA -0.083 4.369 4.460 -0.013 0.000 0.278 96 C C 2.520 177.674 174.990 0.273 0.000 1.288 96 C CA 0.511 59.574 59.018 0.074 0.000 1.722 96 C CB -1.363 26.231 27.740 -0.244 0.000 2.017 96 C HN 0.678 nan 8.230 nan 0.000 0.488 97 F N 1.734 121.816 119.950 0.220 0.000 2.134 97 F HA -0.100 4.419 4.527 -0.015 0.000 0.299 97 F C 2.674 178.565 175.800 0.152 0.000 1.097 97 F CA 1.736 59.750 58.000 0.023 0.000 1.264 97 F CB -0.411 38.387 39.000 -0.338 0.000 1.001 97 F HN 0.056 nan 8.300 nan 0.000 0.479 98 R N 0.064 120.752 120.500 0.314 0.000 2.070 98 R HA -0.203 4.130 4.340 -0.013 0.000 0.233 98 R C 2.546 178.779 176.300 -0.112 0.000 1.137 98 R CA 1.878 57.969 56.100 -0.015 0.000 0.945 98 R CB -0.371 29.800 30.300 -0.214 0.000 0.845 98 R HN 0.207 nan 8.270 nan 0.000 0.430 99 R N -0.247 120.221 120.500 -0.053 0.000 2.092 99 R HA -0.081 4.251 4.340 -0.013 0.000 0.231 99 R C 2.090 178.336 176.300 -0.090 0.000 1.119 99 R CA 1.450 57.509 56.100 -0.069 0.000 0.970 99 R CB -0.244 30.033 30.300 -0.038 0.000 0.864 99 R HN 0.324 nan 8.270 nan 0.000 0.440 100 A N 0.672 123.433 122.820 -0.098 0.000 1.902 100 A HA -0.181 4.132 4.320 -0.013 0.000 0.217 100 A C 2.193 179.653 177.584 -0.206 0.000 1.181 100 A CA 1.542 53.502 52.037 -0.129 0.000 0.623 100 A CB -0.427 18.519 19.000 -0.091 0.000 0.818 100 A HN 0.337 nan 8.150 nan 0.000 0.443 101 M N -0.621 118.789 119.600 -0.316 0.000 2.067 101 M HA -0.162 4.311 4.480 -0.013 0.000 0.260 101 M C 1.599 177.811 176.300 -0.147 0.000 1.069 101 M CA 1.771 56.911 55.300 -0.267 0.000 1.117 101 M CB -0.685 31.766 32.600 -0.249 0.000 1.334 101 M HN 0.314 nan 8.290 nan 0.000 0.407 102 D N 0.368 120.686 120.400 -0.136 0.000 2.149 102 D HA -0.155 4.477 4.640 -0.013 0.000 0.198 102 D C 1.668 177.920 176.300 -0.080 0.000 0.990 102 D CA 1.327 55.265 54.000 -0.102 0.000 0.839 102 D CB -0.238 40.498 40.800 -0.107 0.000 0.948 102 D HN 0.470 nan 8.370 nan 0.000 0.460 103 E N -0.902 119.249 120.200 -0.080 0.000 2.371 103 E HA -0.029 4.313 4.350 -0.013 0.000 0.194 103 E C 1.538 178.105 176.600 -0.055 0.000 1.012 103 E CA 0.991 57.354 56.400 -0.060 0.000 0.860 103 E CB 0.326 29.994 29.700 -0.053 0.000 0.811 103 E HN 0.334 nan 8.360 nan 0.000 0.502 104 T N -2.534 111.980 114.554 -0.066 0.000 2.975 104 T HA 0.283 4.625 4.350 -0.013 0.000 0.261 104 T C 0.560 175.229 174.700 -0.051 0.000 0.984 104 T CA -0.316 61.751 62.100 -0.055 0.000 0.911 104 T CB 0.284 69.118 68.868 -0.057 0.000 1.127 104 T HN -0.118 nan 8.240 nan 0.000 0.514 105 I N 2.235 122.772 120.570 -0.055 0.000 2.390 105 I HA 0.370 4.532 4.170 -0.013 0.000 0.283 105 I C 1.261 177.359 176.117 -0.033 0.000 1.016 105 I CA -0.648 60.628 61.300 -0.040 0.000 1.151 105 I CB 2.029 40.011 38.000 -0.031 0.000 1.293 105 I HN 0.104 nan 8.210 nan 0.000 0.458 106 E N 4.943 125.127 120.200 -0.027 0.000 2.106 106 E HA -0.167 4.175 4.350 -0.013 0.000 0.192 106 E C 0.803 177.393 176.600 -0.017 0.000 0.984 106 E CA 0.740 57.126 56.400 -0.024 0.000 0.806 106 E CB 0.259 29.947 29.700 -0.021 0.000 0.750 106 E HN 0.571 nan 8.360 nan 0.000 0.458 107 N N 0.397 119.091 118.700 -0.011 0.000 2.405 107 N HA 0.019 4.751 4.740 -0.013 0.000 0.260 107 N C 0.404 175.915 175.510 0.003 0.000 1.152 107 N CA 0.541 53.589 53.050 -0.003 0.000 0.948 107 N CB 1.424 39.912 38.487 0.002 0.000 1.111 107 N HN 0.145 nan 8.380 nan 0.000 0.485 108 A N 4.613 127.433 122.820 -0.000 0.000 1.940 108 A HA -0.189 4.123 4.320 -0.013 0.000 0.219 108 A C 2.060 179.656 177.584 0.020 0.000 1.176 108 A CA 1.533 53.572 52.037 0.002 0.000 0.631 108 A CB -0.257 18.740 19.000 -0.005 0.000 0.814 108 A HN 0.708 nan 8.150 nan 0.000 0.446 109 K N -0.020 120.394 120.400 0.023 0.000 2.097 109 K HA 0.027 4.340 4.320 -0.013 0.000 0.205 109 K C 1.717 178.348 176.600 0.051 0.000 1.050 109 K CA 1.201 57.509 56.287 0.035 0.000 0.938 109 K CB -0.426 32.091 32.500 0.027 0.000 0.718 109 K HN 0.488 nan 8.250 nan 0.000 0.442 110 L N 0.054 121.304 121.223 0.046 0.000 2.093 110 L HA -0.111 4.222 4.340 -0.013 0.000 0.208 110 L C 2.468 179.394 176.870 0.093 0.000 1.085 110 L CA 1.191 56.068 54.840 0.061 0.000 0.755 110 L CB -0.394 41.691 42.059 0.043 0.000 0.904 110 L HN 0.157 nan 8.230 nan 0.000 0.435 111 R N 0.013 120.560 120.500 0.079 0.000 2.081 111 R HA -0.198 4.134 4.340 -0.013 0.000 0.235 111 R C 2.241 178.650 176.300 0.182 0.000 1.131 111 R CA 1.521 57.687 56.100 0.110 0.000 0.960 111 R CB -0.310 30.013 30.300 0.039 0.000 0.856 111 R HN 0.425 nan 8.270 nan 0.000 0.436 112 E N 1.222 121.505 120.200 0.140 0.000 2.077 112 E HA -0.193 4.149 4.350 -0.013 0.000 0.193 112 E C 1.981 178.705 176.600 0.207 0.000 0.989 112 E CA 1.091 57.599 56.400 0.181 0.000 0.800 112 E CB -0.044 29.725 29.700 0.114 0.000 0.746 112 E HN 0.279 nan 8.360 nan 0.000 0.452 113 I N 0.881 121.542 120.570 0.152 0.000 2.208 113 I HA -0.298 3.864 4.170 -0.013 0.000 0.245 113 I C 2.374 178.602 176.117 0.184 0.000 1.097 113 I CA 1.102 62.483 61.300 0.136 0.000 1.363 113 I CB -0.116 37.940 38.000 0.092 0.000 1.051 113 I HN 0.201 nan 8.210 nan 0.000 0.413 114 I N -0.825 119.890 120.570 0.243 0.000 2.333 114 I HA -0.264 3.898 4.170 -0.013 0.000 0.246 114 I C 2.366 178.709 176.117 0.377 0.000 1.106 114 I CA 0.989 62.481 61.300 0.320 0.000 1.411 114 I CB -0.427 37.788 38.000 0.358 0.000 1.082 114 I HN 0.491 nan 8.210 nan 0.000 0.420 115 W N 2.356 123.786 121.300 0.217 0.000 2.378 115 W HA -0.234 4.413 4.660 -0.021 0.000 0.313 115 W C 2.522 179.145 176.519 0.173 0.000 1.197 115 W CA 1.738 59.221 57.345 0.230 0.000 1.304 115 W CB -0.130 29.445 29.460 0.191 0.000 1.148 115 W HN 0.131 nan 8.180 nan 0.000 0.494 116 A N 1.575 124.462 122.820 0.111 0.000 1.873 116 A HA -0.225 4.087 4.320 -0.013 0.000 0.218 116 A C -0.261 177.237 177.584 -0.144 0.000 1.193 116 A CA 2.378 54.377 52.037 -0.063 0.000 0.629 116 A CB -2.204 16.840 19.000 0.075 0.000 0.826 116 A HN 0.285 nan 8.150 nan 0.000 0.447 117 P HA -0.040 nan 4.420 nan 0.000 0.219 117 P C 1.545 178.794 177.300 -0.086 0.000 1.150 117 P CA 0.886 63.976 63.100 -0.017 0.000 0.814 117 P CB -0.054 31.712 31.700 0.109 0.000 0.787 118 V N 0.370 120.205 119.914 -0.132 0.000 2.358 118 V HA -0.223 3.889 4.120 -0.013 0.000 0.246 118 V C 2.517 178.372 176.094 -0.398 0.000 1.047 118 V CA 1.919 64.059 62.300 -0.267 0.000 1.035 118 V CB -1.043 30.623 31.823 -0.262 0.000 0.658 118 V HN 0.220 nan 8.190 nan 0.000 0.452 119 E N 0.261 120.109 120.200 -0.588 0.000 2.106 119 E HA -0.245 4.097 4.350 -0.013 0.000 0.192 119 E C 2.403 178.888 176.600 -0.192 0.000 0.984 119 E CA 1.177 57.251 56.400 -0.544 0.000 0.806 119 E CB -0.068 29.101 29.700 -0.885 0.000 0.750 119 E HN 0.520 nan 8.360 nan 0.000 0.458 120 R N 0.229 120.605 120.500 -0.206 0.000 2.083 120 R HA -0.138 4.195 4.340 -0.013 0.000 0.237 120 R C 2.637 178.888 176.300 -0.081 0.000 1.137 120 R CA 1.590 57.617 56.100 -0.121 0.000 0.951 120 R CB -0.375 29.849 30.300 -0.128 0.000 0.851 120 R HN 0.280 nan 8.270 nan 0.000 0.434 121 L N -0.038 121.090 121.223 -0.158 0.000 2.046 121 L HA -0.187 4.145 4.340 -0.013 0.000 0.208 121 L C 2.663 179.364 176.870 -0.281 0.000 1.077 121 L CA 1.251 55.975 54.840 -0.194 0.000 0.747 121 L CB -0.562 41.335 42.059 -0.269 0.000 0.896 121 L HN 0.298 nan 8.230 nan 0.000 0.432 122 A N -0.344 122.249 122.820 -0.379 0.000 1.902 122 A HA -0.218 4.095 4.320 -0.013 0.000 0.217 122 A C 2.017 179.404 177.584 -0.328 0.000 1.181 122 A CA 1.454 53.172 52.037 -0.532 0.000 0.623 122 A CB -0.773 17.902 19.000 -0.542 0.000 0.818 122 A HN 0.300 nan 8.150 nan 0.000 0.443 123 F N -1.030 118.783 119.950 -0.228 0.000 2.186 123 F HA -0.117 4.420 4.527 0.017 0.000 0.299 123 F C 2.276 178.015 175.800 -0.101 0.000 1.090 123 F CA 1.824 59.744 58.000 -0.133 0.000 1.307 123 F CB -0.492 38.458 39.000 -0.084 0.000 1.019 123 F HN 0.416 nan 8.300 nan 0.000 0.489 124 H N -0.829 118.220 119.070 -0.036 0.000 2.491 124 H HA -0.077 4.474 4.556 -0.009 0.000 0.290 124 H C 1.956 177.184 175.328 -0.167 0.000 1.050 124 H CA 1.293 57.286 56.048 -0.092 0.000 1.309 124 H CB 0.093 29.794 29.762 -0.102 0.000 1.392 124 H HN -0.018 nan 8.280 nan 0.000 0.554 125 M N -0.104 119.315 119.600 -0.301 0.000 2.447 125 M HA -0.006 4.467 4.480 -0.013 0.000 0.264 125 M C 0.785 176.911 176.300 -0.290 0.000 1.095 125 M CA 0.416 55.470 55.300 -0.410 0.000 1.125 125 M CB -0.752 31.411 32.600 -0.728 0.000 1.389 125 M HN 0.346 nan 8.290 nan 0.000 0.459 126 Q N 3.088 122.732 119.800 -0.260 0.000 2.286 126 Q HA -0.064 4.268 4.340 -0.013 0.000 0.290 126 Q C 0.235 176.159 176.000 -0.127 0.000 1.049 126 Q CA 0.641 56.327 55.803 -0.196 0.000 0.923 126 Q CB 0.341 28.955 28.738 -0.207 0.000 1.183 126 Q HN 0.617 nan 8.270 nan 0.000 0.383 127 N N 2.857 121.503 118.700 -0.089 0.000 2.194 127 N HA 0.095 4.827 4.740 -0.013 0.000 0.231 127 N C -0.666 174.823 175.510 -0.035 0.000 1.247 127 N CA -0.263 52.772 53.050 -0.026 0.000 0.884 127 N CB 0.905 39.416 38.487 0.042 0.000 1.146 127 N HN 0.474 nan 8.380 nan 0.000 0.516 128 Q N 1.044 120.809 119.800 -0.057 0.000 2.315 128 Q HA 0.275 4.608 4.340 -0.013 0.000 0.273 128 Q C -1.413 174.563 176.000 -0.041 0.000 1.053 128 Q CA -0.291 55.482 55.803 -0.051 0.000 0.817 128 Q CB 2.556 31.252 28.738 -0.071 0.000 1.326 128 Q HN 0.249 nan 8.270 nan 0.000 0.423 129 E N 0.000 120.185 120.200 -0.025 0.000 2.725 129 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 129 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 129 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440