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 1yhu_1_P DATA FIRST_RESID 1 DATA SEQUENCE AAScTTEDRR EMQLMWGNVW SAQFTGRRIA IAQAVFKDLF ANVPDAVGLF DATA SEQUENCE GAVKGDEVNS NEFKAHCIRV VNGLDSSIGL LSDPATLNEQ LSHLATQHKA DATA SEQUENCE RSGVTKGGFS AIAQSFLRVM PQVASCFNPD AWSRcFNRIT TGMTEPLPA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 A N 0.363 123.183 122.820 -0.001 0.000 3.051 2 A HA 0.621 4.941 4.320 -0.000 0.000 0.187 2 A C 1.131 178.707 177.584 -0.013 0.000 1.690 2 A CA 1.598 53.631 52.037 -0.007 0.000 0.677 2 A CB -1.001 17.994 19.000 -0.009 0.000 1.164 2 A HN 2.023 nan 8.150 nan 0.000 0.473 3 S N -2.556 113.132 115.700 -0.020 0.000 2.638 3 S HA 0.395 4.864 4.470 -0.000 0.000 0.302 3 S C -0.360 174.218 174.600 -0.038 0.000 1.096 3 S CA -0.244 57.938 58.200 -0.031 0.000 0.953 3 S CB 0.945 64.125 63.200 -0.033 0.000 1.107 3 S HN 1.148 nan 8.310 nan 0.000 0.503 4 c N 4.273 122.841 118.600 -0.054 0.000 2.573 4 c HA 0.484 5.054 4.570 -0.000 0.000 0.369 4 c C 1.276 175.331 174.090 -0.058 0.000 1.205 4 c CA 0.149 56.439 56.329 -0.066 0.000 1.535 4 c CB -2.418 40.033 42.510 -0.098 0.000 2.159 4 c HN 0.941 nan 8.230 nan 0.000 0.558 5 T N 3.037 117.564 114.554 -0.045 0.000 2.828 5 T HA 0.187 4.537 4.350 -0.000 0.000 0.290 5 T C 1.321 175.997 174.700 -0.039 0.000 1.019 5 T CA 0.335 62.412 62.100 -0.038 0.000 1.031 5 T CB 0.934 69.786 68.868 -0.027 0.000 1.001 5 T HN 0.669 nan 8.240 nan 0.000 0.531 6 T N 1.621 116.155 114.554 -0.034 0.000 2.635 6 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 6 T C 1.795 176.480 174.700 -0.026 0.000 1.040 6 T CA 2.024 64.104 62.100 -0.032 0.000 1.156 6 T CB -0.566 68.286 68.868 -0.026 0.000 0.863 6 T HN 0.785 nan 8.240 nan 0.000 0.430 7 E N 1.207 121.395 120.200 -0.020 0.000 2.070 7 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 7 E C 2.149 178.741 176.600 -0.013 0.000 1.004 7 E CA 1.403 57.796 56.400 -0.013 0.000 0.805 7 E CB -0.380 29.313 29.700 -0.011 0.000 0.744 7 E HN 0.417 nan 8.360 nan 0.000 0.451 8 D N -0.049 120.338 120.400 -0.021 0.000 2.092 8 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 8 D C 2.046 178.328 176.300 -0.029 0.000 0.994 8 D CA 1.150 55.135 54.000 -0.025 0.000 0.828 8 D CB -0.251 40.527 40.800 -0.037 0.000 0.963 8 D HN 0.043 nan 8.370 nan 0.000 0.450 9 R N 0.191 120.663 120.500 -0.045 0.000 2.103 9 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 9 R C 2.263 178.549 176.300 -0.024 0.000 1.142 9 R CA 1.350 57.416 56.100 -0.057 0.000 0.960 9 R CB -0.230 30.030 30.300 -0.068 0.000 0.858 9 R HN 0.021 nan 8.270 nan 0.000 0.439 10 R N 1.115 121.609 120.500 -0.011 0.000 2.083 10 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 10 R C 1.836 178.157 176.300 0.035 0.000 1.137 10 R CA 1.718 57.823 56.100 0.009 0.000 0.951 10 R CB -0.300 30.004 30.300 0.007 0.000 0.851 10 R HN 0.210 nan 8.270 nan 0.000 0.434 11 E N -0.006 120.214 120.200 0.034 0.000 2.031 11 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 11 E C 1.869 178.537 176.600 0.113 0.000 0.994 11 E CA 1.776 58.212 56.400 0.061 0.000 0.800 11 E CB -0.374 29.348 29.700 0.037 0.000 0.752 11 E HN 0.309 nan 8.360 nan 0.000 0.447 12 M N 1.322 120.974 119.600 0.087 0.000 2.088 12 M HA -0.278 4.202 4.480 -0.000 0.000 0.256 12 M C 2.118 178.529 176.300 0.185 0.000 1.071 12 M CA 1.885 57.260 55.300 0.126 0.000 1.097 12 M CB -0.420 32.147 32.600 -0.054 0.000 1.315 12 M HN -0.024 nan 8.290 nan 0.000 0.406 13 Q N -0.650 119.211 119.800 0.101 0.000 2.152 13 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 13 Q C 1.937 178.056 176.000 0.197 0.000 0.985 13 Q CA 2.041 57.919 55.803 0.125 0.000 0.863 13 Q CB -0.251 28.518 28.738 0.053 0.000 0.904 13 Q HN 0.496 nan 8.270 nan 0.000 0.422 14 L N -0.676 120.650 121.223 0.172 0.000 2.023 14 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 14 L C 2.153 179.166 176.870 0.238 0.000 1.073 14 L CA 1.576 56.518 54.840 0.169 0.000 0.745 14 L CB -0.453 41.679 42.059 0.122 0.000 0.900 14 L HN 0.299 nan 8.230 nan 0.000 0.435 15 M N -2.023 117.755 119.600 0.296 0.000 2.116 15 M HA -0.360 4.120 4.480 -0.000 0.000 0.255 15 M C 2.217 178.785 176.300 0.446 0.000 1.075 15 M CA 2.173 57.703 55.300 0.383 0.000 1.087 15 M CB -0.641 32.281 32.600 0.537 0.000 1.340 15 M HN 0.503 nan 8.290 nan 0.000 0.402 16 W N 0.627 122.110 121.300 0.305 0.000 2.452 16 W HA -0.078 4.582 4.660 -0.000 0.000 0.313 16 W C 2.106 178.763 176.519 0.229 0.000 1.176 16 W CA 1.569 59.093 57.345 0.299 0.000 1.350 16 W CB -0.670 28.947 29.460 0.261 0.000 1.148 16 W HN 0.265 nan 8.180 nan 0.000 0.498 17 G N 0.892 109.842 108.800 0.250 0.000 2.507 17 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.221 17 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.221 17 G C 1.256 176.214 174.900 0.098 0.000 1.119 17 G CA 1.364 46.530 45.100 0.110 0.000 0.751 17 G HN 0.459 nan 8.290 nan 0.000 0.574 18 N N -0.087 118.673 118.700 0.100 0.000 2.216 18 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 18 N C 2.244 177.770 175.510 0.026 0.000 1.017 18 N CA 1.224 54.316 53.050 0.071 0.000 0.861 18 N CB -0.009 38.526 38.487 0.081 0.000 0.986 18 N HN 0.370 nan 8.380 nan 0.000 0.428 19 V N -2.316 117.586 119.914 -0.020 0.000 3.406 19 V HA 0.088 4.208 4.120 -0.000 0.000 0.263 19 V C 0.654 176.664 176.094 -0.140 0.000 1.172 19 V CA -0.330 61.917 62.300 -0.090 0.000 1.140 19 V CB -0.715 31.033 31.823 -0.125 0.000 0.784 19 V HN 0.294 nan 8.190 nan 0.000 0.467 20 W N 1.733 122.808 121.300 -0.375 0.000 2.181 20 W HA 0.435 5.095 4.660 -0.000 0.000 0.335 20 W C -0.076 176.340 176.519 -0.172 0.000 1.310 20 W CA 0.479 57.597 57.345 -0.378 0.000 1.226 20 W CB 1.198 30.413 29.460 -0.408 0.000 1.155 20 W HN 0.250 nan 8.180 nan 0.000 0.565 21 S N 4.520 119.737 115.700 -0.805 0.000 2.520 21 S HA 0.489 4.959 4.470 -0.000 0.000 0.324 21 S C 0.678 174.854 174.600 -0.706 0.000 1.069 21 S CA -0.013 57.877 58.200 -0.516 0.000 1.121 21 S CB 1.125 64.117 63.200 -0.346 0.000 0.971 21 S HN 0.593 nan 8.310 nan 0.000 0.463 22 A N 4.184 126.867 122.820 -0.228 0.000 2.119 22 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 22 A C 1.796 179.344 177.584 -0.059 0.000 1.153 22 A CA 0.794 52.846 52.037 0.025 0.000 0.692 22 A CB -0.114 19.026 19.000 0.235 0.000 0.799 22 A HN 0.844 nan 8.150 nan 0.000 0.458 23 Q N -2.273 117.467 119.800 -0.101 0.000 2.378 23 Q HA 0.301 4.641 4.340 -0.000 0.000 0.229 23 Q C -0.900 174.721 176.000 -0.632 0.000 0.882 23 Q CA 0.155 55.790 55.803 -0.279 0.000 0.936 23 Q CB 0.674 29.306 28.738 -0.177 0.000 1.092 23 Q HN 0.600 nan 8.270 nan 0.000 0.535 24 F N -0.967 118.890 119.950 -0.154 0.000 2.613 24 F HA 0.172 4.699 4.527 -0.000 0.000 0.314 24 F C 1.079 176.758 175.800 -0.201 0.000 1.075 24 F CA -0.887 57.027 58.000 -0.143 0.000 0.945 24 F CB 1.415 40.347 39.000 -0.113 0.000 1.310 24 F HN -0.191 nan 8.300 nan 0.000 0.467 25 T N -2.488 112.089 114.554 0.038 0.000 3.113 25 T HA 0.133 4.483 4.350 -0.000 0.000 0.256 25 T C 1.815 176.484 174.700 -0.053 0.000 1.131 25 T CA 0.612 62.681 62.100 -0.052 0.000 1.074 25 T CB -0.456 68.399 68.868 -0.021 0.000 0.944 25 T HN 0.729 nan 8.240 nan 0.000 0.516 26 G N 2.479 111.270 108.800 -0.015 0.000 2.777 26 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 26 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 26 G C 1.708 176.556 174.900 -0.087 0.000 1.295 26 G CA 0.772 45.842 45.100 -0.051 0.000 0.800 26 G HN 0.477 nan 8.290 nan 0.000 0.637 27 R N 0.119 120.546 120.500 -0.122 0.000 2.103 27 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 27 R C 2.951 179.164 176.300 -0.146 0.000 1.142 27 R CA 1.491 57.507 56.100 -0.141 0.000 0.960 27 R CB -0.301 29.894 30.300 -0.176 0.000 0.858 27 R HN 0.386 nan 8.270 nan 0.000 0.439 28 R N 0.406 120.792 120.500 -0.191 0.000 2.103 28 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 28 R C 2.381 178.645 176.300 -0.060 0.000 1.132 28 R CA 1.882 57.895 56.100 -0.145 0.000 0.925 28 R CB -0.700 29.485 30.300 -0.192 0.000 0.842 28 R HN 0.237 nan 8.270 nan 0.000 0.430 29 I N 0.935 121.471 120.570 -0.056 0.000 2.208 29 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 29 I C 2.759 178.860 176.117 -0.027 0.000 1.097 29 I CA 1.359 62.642 61.300 -0.028 0.000 1.363 29 I CB -0.538 37.452 38.000 -0.016 0.000 1.051 29 I HN 0.274 nan 8.210 nan 0.000 0.413 30 A N 1.062 123.854 122.820 -0.046 0.000 1.883 30 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 30 A C 2.293 179.836 177.584 -0.069 0.000 1.186 30 A CA 1.735 53.741 52.037 -0.052 0.000 0.624 30 A CB -0.805 18.154 19.000 -0.067 0.000 0.822 30 A HN 0.410 nan 8.150 nan 0.000 0.444 31 I N -0.627 119.895 120.570 -0.080 0.000 2.233 31 I HA -0.206 3.963 4.170 -0.000 0.000 0.243 31 I C 3.018 179.052 176.117 -0.138 0.000 1.093 31 I CA 0.884 62.122 61.300 -0.102 0.000 1.380 31 I CB -0.496 37.470 38.000 -0.056 0.000 1.067 31 I HN 0.356 nan 8.210 nan 0.000 0.413 32 A N 0.510 123.283 122.820 -0.077 0.000 1.892 32 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 32 A C 2.265 179.781 177.584 -0.114 0.000 1.188 32 A CA 1.945 53.913 52.037 -0.115 0.000 0.631 32 A CB -0.801 18.198 19.000 -0.002 0.000 0.822 32 A HN 0.478 nan 8.150 nan 0.000 0.447 33 Q N -0.934 118.868 119.800 0.004 0.000 2.050 33 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 33 Q C 2.484 178.468 176.000 -0.028 0.000 0.980 33 Q CA 1.437 57.292 55.803 0.087 0.000 0.840 33 Q CB -0.436 28.358 28.738 0.093 0.000 0.898 33 Q HN 0.695 nan 8.270 nan 0.000 0.424 34 A N 0.323 123.082 122.820 -0.102 0.000 1.948 34 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 34 A C 2.310 179.752 177.584 -0.238 0.000 1.177 34 A CA 1.667 53.615 52.037 -0.147 0.000 0.636 34 A CB -0.816 18.085 19.000 -0.164 0.000 0.815 34 A HN 0.229 nan 8.150 nan 0.000 0.449 35 V N -1.370 118.315 119.914 -0.382 0.000 2.229 35 V HA -0.205 3.914 4.120 -0.000 0.000 0.243 35 V C 2.277 178.078 176.094 -0.489 0.000 1.042 35 V CA 2.101 64.048 62.300 -0.587 0.000 1.000 35 V CB -1.014 30.174 31.823 -1.058 0.000 0.637 35 V HN 0.537 nan 8.190 nan 0.000 0.446 36 F N 0.712 120.409 119.950 -0.421 0.000 2.120 36 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 36 F C 2.427 177.782 175.800 -0.742 0.000 1.095 36 F CA 2.030 59.612 58.000 -0.697 0.000 1.249 36 F CB -0.710 37.936 39.000 -0.590 0.000 0.995 36 F HN 0.077 nan 8.300 nan 0.000 0.480 37 K N 0.181 120.486 120.400 -0.157 0.000 2.063 37 K HA -0.244 4.075 4.320 -0.000 0.000 0.208 37 K C 2.139 178.709 176.600 -0.051 0.000 1.048 37 K CA 1.926 58.184 56.287 -0.048 0.000 0.928 37 K CB -0.384 32.113 32.500 -0.005 0.000 0.713 37 K HN 0.258 nan 8.250 nan 0.000 0.442 38 D N 0.292 120.624 120.400 -0.113 0.000 2.149 38 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 38 D C 2.049 178.319 176.300 -0.051 0.000 0.972 38 D CA 0.716 54.667 54.000 -0.082 0.000 0.835 38 D CB 0.155 40.878 40.800 -0.128 0.000 0.966 38 D HN 0.182 nan 8.370 nan 0.000 0.476 39 L N 0.516 121.669 121.223 -0.116 0.000 1.994 39 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 39 L C 2.117 179.090 176.870 0.171 0.000 1.071 39 L CA 1.652 56.483 54.840 -0.015 0.000 0.745 39 L CB -1.204 40.812 42.059 -0.071 0.000 0.892 39 L HN -0.084 nan 8.230 nan 0.000 0.431 40 F N 0.353 120.356 119.950 0.089 0.000 2.250 40 F HA -0.106 4.421 4.527 -0.000 0.000 0.301 40 F C 2.532 178.354 175.800 0.038 0.000 1.077 40 F CA 0.663 58.699 58.000 0.061 0.000 1.348 40 F CB -1.811 37.201 39.000 0.020 0.000 1.040 40 F HN 0.274 nan 8.300 nan 0.000 0.509 41 A N 0.136 123.077 122.820 0.202 0.000 1.930 41 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 41 A C 1.899 179.539 177.584 0.093 0.000 1.176 41 A CA 1.512 53.618 52.037 0.115 0.000 0.632 41 A CB -0.744 18.296 19.000 0.067 0.000 0.819 41 A HN 0.351 nan 8.150 nan 0.000 0.445 42 N N -1.224 117.532 118.700 0.093 0.000 2.422 42 N HA 0.160 4.899 4.740 -0.000 0.000 0.181 42 N C -0.594 174.976 175.510 0.099 0.000 1.080 42 N CA 0.501 53.598 53.050 0.079 0.000 0.893 42 N CB 0.912 39.436 38.487 0.062 0.000 0.973 42 N HN 0.159 nan 8.380 nan 0.000 0.456 43 V N 2.253 122.250 119.914 0.139 0.000 2.454 43 V HA 0.193 4.313 4.120 -0.000 0.000 0.267 43 V C -1.574 174.608 176.094 0.147 0.000 0.993 43 V CA -1.256 61.131 62.300 0.146 0.000 0.836 43 V CB 1.751 33.684 31.823 0.184 0.000 1.055 43 V HN -0.009 nan 8.190 nan 0.000 0.452 44 P HA -0.237 nan 4.420 nan 0.000 0.212 44 P C 0.909 178.225 177.300 0.027 0.000 1.174 44 P CA 2.192 65.324 63.100 0.053 0.000 0.934 44 P CB 0.196 31.917 31.700 0.035 0.000 0.791 45 D N -0.376 120.043 120.400 0.032 0.000 2.403 45 D HA 0.017 4.657 4.640 -0.000 0.000 0.227 45 D C 1.800 178.118 176.300 0.030 0.000 0.995 45 D CA 0.888 54.895 54.000 0.013 0.000 0.928 45 D CB -0.802 40.010 40.800 0.020 0.000 0.887 45 D HN 0.256 nan 8.370 nan 0.000 0.529 46 A N 0.668 123.544 122.820 0.092 0.000 1.873 46 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 46 A C 2.323 179.983 177.584 0.128 0.000 1.186 46 A CA 1.332 53.497 52.037 0.213 0.000 0.616 46 A CB -0.901 18.356 19.000 0.429 0.000 0.823 46 A HN 0.206 nan 8.150 nan 0.000 0.442 47 V N 0.352 120.113 119.914 -0.255 0.000 2.439 47 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 47 V C 2.661 178.618 176.094 -0.229 0.000 1.074 47 V CA 1.865 63.765 62.300 -0.666 0.000 1.076 47 V CB -1.813 29.532 31.823 -0.797 0.000 0.664 47 V HN 0.610 nan 8.190 nan 0.000 0.461 48 G N -0.311 108.403 108.800 -0.144 0.000 2.535 48 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 48 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 48 G C 1.453 176.278 174.900 -0.125 0.000 1.122 48 G CA 0.655 45.687 45.100 -0.113 0.000 0.769 48 G HN 0.535 nan 8.290 nan 0.000 0.549 49 L N -1.059 120.069 121.223 -0.159 0.000 2.270 49 L HA 0.230 4.570 4.340 -0.000 0.000 0.210 49 L C 1.127 177.657 176.870 -0.567 0.000 1.104 49 L CA 0.222 54.832 54.840 -0.383 0.000 0.804 49 L CB -0.021 41.710 42.059 -0.547 0.000 0.937 49 L HN 0.111 nan 8.230 nan 0.000 0.450 50 F N -0.263 119.611 119.950 -0.127 0.000 2.798 50 F HA 0.267 4.794 4.527 -0.000 0.000 0.291 50 F C 1.901 177.595 175.800 -0.176 0.000 1.174 50 F CA -0.253 57.651 58.000 -0.159 0.000 1.392 50 F CB -0.727 38.175 39.000 -0.163 0.000 0.966 50 F HN -0.122 nan 8.300 nan 0.000 0.509 51 G N 0.586 109.344 108.800 -0.070 0.000 2.418 51 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 51 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 51 G C 1.929 176.803 174.900 -0.042 0.000 1.158 51 G CA 0.849 45.908 45.100 -0.068 0.000 0.771 51 G HN 0.457 nan 8.290 nan 0.000 0.545 52 A N 0.132 122.927 122.820 -0.041 0.000 2.076 52 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 52 A C 2.031 179.625 177.584 0.015 0.000 1.160 52 A CA 2.010 54.037 52.037 -0.017 0.000 0.653 52 A CB -0.397 18.589 19.000 -0.024 0.000 0.801 52 A HN 1.059 nan 8.150 nan 0.000 0.455 53 V N -4.933 114.999 119.914 0.031 0.000 2.915 53 V HA 0.372 4.492 4.120 -0.000 0.000 0.364 53 V C 0.084 176.248 176.094 0.116 0.000 1.354 53 V CA -0.371 61.985 62.300 0.095 0.000 1.213 53 V CB -0.967 30.910 31.823 0.091 0.000 1.268 53 V HN 0.392 nan 8.190 nan 0.000 0.557 54 K N 1.005 121.413 120.400 0.014 0.000 3.490 54 K HA -0.199 4.120 4.320 -0.000 0.000 0.273 54 K C 1.338 177.789 176.600 -0.249 0.000 0.916 54 K CA 0.600 56.849 56.287 -0.063 0.000 0.718 54 K CB -1.459 31.037 32.500 -0.008 0.000 1.477 54 K HN 0.879 nan 8.250 nan 0.000 0.452 55 G N 0.998 109.590 108.800 -0.348 0.000 2.708 55 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.210 55 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.210 55 G C 0.996 175.512 174.900 -0.640 0.000 1.141 55 G CA 0.824 45.456 45.100 -0.780 0.000 0.788 55 G HN 0.543 nan 8.290 nan 0.000 0.531 56 D N 0.975 121.144 120.400 -0.384 0.000 2.149 56 D HA -0.049 4.591 4.640 -0.000 0.000 0.206 56 D C 0.785 176.960 176.300 -0.208 0.000 0.967 56 D CA 0.424 54.262 54.000 -0.269 0.000 0.848 56 D CB -0.125 40.568 40.800 -0.179 0.000 0.998 56 D HN 0.384 nan 8.370 nan 0.000 0.474 57 E N 1.977 122.071 120.200 -0.178 0.000 1.964 57 E HA 0.128 4.478 4.350 -0.000 0.000 0.264 57 E C 1.483 178.037 176.600 -0.077 0.000 1.120 57 E CA -0.273 56.073 56.400 -0.089 0.000 1.061 57 E CB 1.189 30.866 29.700 -0.037 0.000 1.190 57 E HN 0.065 nan 8.360 nan 0.000 0.459 58 V N -0.018 119.841 119.914 -0.092 0.000 2.660 58 V HA -0.277 3.843 4.120 -0.000 0.000 0.257 58 V C 1.219 177.479 176.094 0.276 0.000 1.088 58 V CA 1.692 64.044 62.300 0.086 0.000 1.106 58 V CB -0.435 31.471 31.823 0.137 0.000 0.686 58 V HN 0.381 nan 8.190 nan 0.000 0.481 59 N N 0.732 119.514 118.700 0.136 0.000 2.270 59 N HA 0.123 4.863 4.740 -0.000 0.000 0.198 59 N C 0.609 176.185 175.510 0.109 0.000 1.117 59 N CA 0.534 53.655 53.050 0.119 0.000 0.845 59 N CB 0.135 38.663 38.487 0.068 0.000 0.980 59 N HN 0.822 nan 8.380 nan 0.000 0.486 60 S N -1.171 114.604 115.700 0.125 0.000 2.585 60 S HA 0.143 4.613 4.470 -0.000 0.000 0.273 60 S C 1.014 175.693 174.600 0.131 0.000 1.339 60 S CA -0.539 57.724 58.200 0.105 0.000 1.028 60 S CB 0.939 64.192 63.200 0.088 0.000 0.906 60 S HN 0.247 nan 8.310 nan 0.000 0.528 61 N N 1.309 120.065 118.700 0.094 0.000 2.104 61 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 61 N C 1.362 176.940 175.510 0.113 0.000 1.024 61 N CA 1.490 54.593 53.050 0.089 0.000 0.853 61 N CB -0.234 38.291 38.487 0.064 0.000 1.008 61 N HN 0.675 nan 8.380 nan 0.000 0.424 62 E N 0.610 120.883 120.200 0.122 0.000 2.070 62 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 62 E C 1.534 178.264 176.600 0.217 0.000 1.004 62 E CA 1.052 57.538 56.400 0.142 0.000 0.805 62 E CB -0.294 29.478 29.700 0.120 0.000 0.744 62 E HN 0.329 nan 8.360 nan 0.000 0.451 63 F N 1.054 121.040 119.950 0.061 0.000 2.187 63 F HA -0.002 4.525 4.527 -0.000 0.000 0.295 63 F C 1.774 177.656 175.800 0.136 0.000 1.091 63 F CA 1.171 59.220 58.000 0.080 0.000 1.308 63 F CB -0.004 39.007 39.000 0.017 0.000 1.030 63 F HN -0.133 nan 8.300 nan 0.000 0.487 64 K N 0.103 120.569 120.400 0.110 0.000 2.020 64 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 64 K C 2.277 178.871 176.600 -0.010 0.000 1.050 64 K CA 1.555 57.851 56.287 0.016 0.000 0.929 64 K CB -0.729 31.808 32.500 0.061 0.000 0.714 64 K HN 0.289 nan 8.250 nan 0.000 0.443 65 A N 1.056 123.904 122.820 0.047 0.000 1.948 65 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 65 A C 1.964 179.580 177.584 0.053 0.000 1.177 65 A CA 2.193 54.264 52.037 0.056 0.000 0.636 65 A CB -0.860 18.189 19.000 0.082 0.000 0.815 65 A HN 0.475 nan 8.150 nan 0.000 0.449 66 H N -0.762 118.272 119.070 -0.061 0.000 2.293 66 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 66 H C 2.119 177.391 175.328 -0.093 0.000 1.082 66 H CA 2.152 58.153 56.048 -0.078 0.000 1.308 66 H CB -0.794 28.869 29.762 -0.164 0.000 1.375 66 H HN 0.422 nan 8.280 nan 0.000 0.495 67 C N 0.830 119.951 119.300 -0.297 0.000 2.376 67 C HA -0.198 4.262 4.460 -0.000 0.000 0.275 67 C C 2.905 177.859 174.990 -0.060 0.000 1.200 67 C CA 1.076 59.991 59.018 -0.172 0.000 1.756 67 C CB -1.115 26.536 27.740 -0.148 0.000 2.050 67 C HN 0.622 nan 8.230 nan 0.000 0.460 68 I N 0.836 121.386 120.570 -0.033 0.000 2.113 68 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 68 I C 2.662 178.816 176.117 0.062 0.000 1.064 68 I CA 1.889 63.205 61.300 0.028 0.000 1.320 68 I CB -1.284 36.731 38.000 0.025 0.000 1.028 68 I HN 0.471 nan 8.210 nan 0.000 0.406 69 R N 0.048 120.556 120.500 0.013 0.000 2.096 69 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 69 R C 2.320 178.647 176.300 0.046 0.000 1.127 69 R CA 1.195 57.316 56.100 0.036 0.000 0.968 69 R CB -0.319 29.995 30.300 0.024 0.000 0.861 69 R HN 0.269 nan 8.270 nan 0.000 0.440 70 V N 0.308 120.204 119.914 -0.030 0.000 2.244 70 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 70 V C 2.387 178.590 176.094 0.183 0.000 1.042 70 V CA 1.560 63.898 62.300 0.064 0.000 1.006 70 V CB -0.468 31.392 31.823 0.062 0.000 0.641 70 V HN 0.085 nan 8.190 nan 0.000 0.446 71 V N 1.101 121.161 119.914 0.245 0.000 2.324 71 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 71 V C 2.385 178.776 176.094 0.496 0.000 1.060 71 V CA 2.620 65.193 62.300 0.455 0.000 1.042 71 V CB -1.121 30.973 31.823 0.452 0.000 0.650 71 V HN 0.729 nan 8.190 nan 0.000 0.450 72 N N 0.782 119.704 118.700 0.369 0.000 2.084 72 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 72 N C 1.888 177.501 175.510 0.171 0.000 1.030 72 N CA 1.890 55.136 53.050 0.326 0.000 0.849 72 N CB -0.656 37.974 38.487 0.239 0.000 1.012 72 N HN 0.369 nan 8.380 nan 0.000 0.423 73 G N 0.626 109.504 108.800 0.130 0.000 2.476 73 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 73 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 73 G C 1.442 176.319 174.900 -0.038 0.000 1.164 73 G CA 1.081 46.218 45.100 0.061 0.000 0.768 73 G HN 0.379 nan 8.290 nan 0.000 0.560 74 L N 1.016 122.205 121.223 -0.058 0.000 2.083 74 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 74 L C 2.233 178.847 176.870 -0.427 0.000 1.083 74 L CA 2.647 57.311 54.840 -0.294 0.000 0.752 74 L CB -0.705 41.152 42.059 -0.337 0.000 0.899 74 L HN 0.322 nan 8.230 nan 0.000 0.433 75 D N -1.352 118.930 120.400 -0.196 0.000 2.104 75 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 75 D C 2.110 178.271 176.300 -0.231 0.000 0.994 75 D CA 1.585 55.470 54.000 -0.193 0.000 0.830 75 D CB 0.004 40.737 40.800 -0.111 0.000 0.959 75 D HN 0.391 nan 8.370 nan 0.000 0.452 76 S N -0.565 115.047 115.700 -0.147 0.000 2.368 76 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 76 S C 2.183 176.678 174.600 -0.173 0.000 1.044 76 S CA 1.896 60.019 58.200 -0.128 0.000 1.062 76 S CB -0.721 62.434 63.200 -0.074 0.000 0.931 76 S HN 0.552 nan 8.310 nan 0.000 0.440 77 S N 1.907 117.474 115.700 -0.222 0.000 2.345 77 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 77 S C 1.851 176.272 174.600 -0.299 0.000 1.031 77 S CA 1.111 59.157 58.200 -0.257 0.000 0.996 77 S CB -0.933 62.079 63.200 -0.314 0.000 0.882 77 S HN 0.460 nan 8.310 nan 0.000 0.445 78 I N 2.561 122.888 120.570 -0.404 0.000 2.113 78 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 78 I C 2.928 178.897 176.117 -0.247 0.000 1.064 78 I CA 1.593 62.651 61.300 -0.405 0.000 1.320 78 I CB -1.188 36.447 38.000 -0.608 0.000 1.028 78 I HN 0.530 nan 8.210 nan 0.000 0.406 79 G N 0.382 109.057 108.800 -0.208 0.000 2.422 79 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 79 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 79 G C 1.516 176.345 174.900 -0.120 0.000 1.140 79 G CA 0.223 45.244 45.100 -0.133 0.000 0.775 79 G HN 0.206 nan 8.290 nan 0.000 0.545 80 L N 0.480 121.619 121.223 -0.139 0.000 2.552 80 L HA 0.298 4.638 4.340 -0.000 0.000 0.227 80 L C 2.478 179.277 176.870 -0.118 0.000 1.146 80 L CA 0.448 55.218 54.840 -0.118 0.000 0.858 80 L CB -0.157 41.830 42.059 -0.120 0.000 0.969 80 L HN 0.154 nan 8.230 nan 0.000 0.451 81 L N -1.584 119.556 121.223 -0.139 0.000 2.261 81 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 81 L C 2.133 178.945 176.870 -0.096 0.000 1.114 81 L CA 0.897 55.657 54.840 -0.132 0.000 0.777 81 L CB -0.404 41.563 42.059 -0.153 0.000 0.910 81 L HN 0.221 nan 8.230 nan 0.000 0.440 82 S N -1.487 114.164 115.700 -0.082 0.000 2.522 82 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 82 S C 0.637 175.203 174.600 -0.057 0.000 0.986 82 S CA 0.536 58.699 58.200 -0.061 0.000 0.929 82 S CB -0.091 63.079 63.200 -0.051 0.000 0.769 82 S HN 0.335 nan 8.310 nan 0.000 0.529 83 D N 0.136 120.498 120.400 -0.064 0.000 2.621 83 D HA 0.304 4.944 4.640 -0.000 0.000 0.274 83 D C -2.328 173.933 176.300 -0.064 0.000 1.215 83 D CA -2.179 51.787 54.000 -0.057 0.000 0.810 83 D CB 0.843 41.611 40.800 -0.053 0.000 1.248 83 D HN -0.116 nan 8.370 nan 0.000 0.517 84 P HA -0.224 nan 4.420 nan 0.000 0.218 84 P C 1.305 178.567 177.300 -0.063 0.000 1.154 84 P CA 2.067 65.125 63.100 -0.070 0.000 0.872 84 P CB 0.306 31.968 31.700 -0.064 0.000 0.790 85 A N -1.151 121.637 122.820 -0.052 0.000 1.873 85 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 85 A C 2.265 179.820 177.584 -0.048 0.000 1.193 85 A CA 2.859 54.869 52.037 -0.045 0.000 0.629 85 A CB -1.862 17.115 19.000 -0.038 0.000 0.826 85 A HN 0.208 nan 8.150 nan 0.000 0.447 86 T N -0.319 114.204 114.554 -0.051 0.000 2.896 86 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 86 T C 1.816 176.478 174.700 -0.064 0.000 1.050 86 T CA 1.101 63.169 62.100 -0.054 0.000 1.140 86 T CB -0.318 68.518 68.868 -0.054 0.000 0.877 86 T HN 0.343 nan 8.240 nan 0.000 0.457 87 L N 2.159 123.337 121.223 -0.075 0.000 2.013 87 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 87 L C 1.832 178.652 176.870 -0.083 0.000 1.073 87 L CA 1.872 56.657 54.840 -0.092 0.000 0.753 87 L CB -1.040 40.954 42.059 -0.109 0.000 0.890 87 L HN 0.236 nan 8.230 nan 0.000 0.432 88 N N -0.910 117.746 118.700 -0.074 0.000 2.060 88 N HA -0.237 4.503 4.740 -0.000 0.000 0.195 88 N C 1.698 177.179 175.510 -0.048 0.000 1.028 88 N CA 1.591 54.602 53.050 -0.065 0.000 0.861 88 N CB -0.115 38.338 38.487 -0.056 0.000 1.029 88 N HN 0.445 nan 8.380 nan 0.000 0.428 89 E N 0.740 120.916 120.200 -0.040 0.000 2.031 89 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 89 E C 2.030 178.626 176.600 -0.008 0.000 0.994 89 E CA 1.054 57.441 56.400 -0.021 0.000 0.800 89 E CB -0.414 29.269 29.700 -0.028 0.000 0.752 89 E HN 0.355 nan 8.360 nan 0.000 0.447 90 Q N 0.992 120.772 119.800 -0.033 0.000 2.061 90 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 90 Q C 2.266 178.267 176.000 0.003 0.000 0.984 90 Q CA 1.398 57.185 55.803 -0.026 0.000 0.846 90 Q CB -0.472 28.228 28.738 -0.063 0.000 0.902 90 Q HN 0.279 nan 8.270 nan 0.000 0.421 91 L N -0.095 121.101 121.223 -0.046 0.000 2.131 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 91 L C 2.570 179.414 176.870 -0.043 0.000 1.092 91 L CA 1.237 56.033 54.840 -0.072 0.000 0.759 91 L CB -0.657 41.329 42.059 -0.123 0.000 0.903 91 L HN 0.293 nan 8.230 nan 0.000 0.435 92 S N -0.849 114.841 115.700 -0.017 0.000 2.368 92 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 92 S C 2.004 176.628 174.600 0.039 0.000 1.030 92 S CA 1.487 59.683 58.200 -0.005 0.000 0.999 92 S CB -0.205 62.996 63.200 0.002 0.000 0.844 92 S HN 0.564 nan 8.310 nan 0.000 0.459 93 H N 0.923 119.981 119.070 -0.020 0.000 2.293 93 H HA 0.089 4.645 4.556 -0.000 0.000 0.300 93 H C 2.001 177.351 175.328 0.036 0.000 1.082 93 H CA 2.126 58.179 56.048 0.008 0.000 1.308 93 H CB -0.429 29.337 29.762 0.007 0.000 1.375 93 H HN 0.331 nan 8.280 nan 0.000 0.495 94 L N -0.235 121.072 121.223 0.140 0.000 2.042 94 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 94 L C 2.825 179.739 176.870 0.073 0.000 1.076 94 L CA 1.016 55.925 54.840 0.116 0.000 0.749 94 L CB -0.723 41.360 42.059 0.040 0.000 0.893 94 L HN 0.455 nan 8.230 nan 0.000 0.432 95 A N -0.338 122.468 122.820 -0.024 0.000 1.873 95 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 95 A C 2.366 179.963 177.584 0.021 0.000 1.193 95 A CA 2.604 54.610 52.037 -0.052 0.000 0.629 95 A CB -1.083 17.867 19.000 -0.083 0.000 0.826 95 A HN 0.389 nan 8.150 nan 0.000 0.447 96 T N 0.223 114.765 114.554 -0.021 0.000 2.720 96 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 96 T C 1.992 176.685 174.700 -0.013 0.000 1.037 96 T CA 1.772 63.847 62.100 -0.042 0.000 1.144 96 T CB -0.350 68.448 68.868 -0.117 0.000 0.864 96 T HN 0.627 nan 8.240 nan 0.000 0.444 97 Q N -0.338 119.460 119.800 -0.003 0.000 2.297 97 Q HA -0.146 4.194 4.340 -0.000 0.000 0.208 97 Q C 1.893 177.943 176.000 0.083 0.000 0.981 97 Q CA 1.294 57.120 55.803 0.039 0.000 0.876 97 Q CB -0.145 28.650 28.738 0.095 0.000 0.921 97 Q HN 0.667 nan 8.270 nan 0.000 0.446 98 H N -0.175 118.925 119.070 0.050 0.000 2.520 98 H HA 0.087 4.643 4.556 -0.000 0.000 0.279 98 H C 1.463 176.827 175.328 0.060 0.000 0.990 98 H CA 0.575 56.685 56.048 0.103 0.000 1.288 98 H CB 0.403 30.284 29.762 0.198 0.000 1.446 98 H HN 0.082 nan 8.280 nan 0.000 0.538 99 K N 0.438 120.916 120.400 0.130 0.000 2.209 99 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 99 K C 1.999 178.621 176.600 0.036 0.000 1.048 99 K CA 0.972 57.298 56.287 0.064 0.000 0.940 99 K CB 0.128 32.644 32.500 0.027 0.000 0.729 99 K HN 0.182 nan 8.250 nan 0.000 0.451 100 A N 1.275 124.108 122.820 0.022 0.000 2.209 100 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 100 A C 0.536 178.110 177.584 -0.015 0.000 1.158 100 A CA 0.496 52.531 52.037 -0.003 0.000 0.742 100 A CB 0.072 19.064 19.000 -0.014 0.000 0.790 100 A HN 0.013 nan 8.150 nan 0.000 0.472 101 R N 0.777 121.268 120.500 -0.015 0.000 2.288 101 R HA 0.382 4.722 4.340 -0.000 0.000 0.326 101 R C -0.825 175.462 176.300 -0.023 0.000 0.959 101 R CA -0.112 55.961 56.100 -0.044 0.000 0.834 101 R CB 0.976 31.217 30.300 -0.099 0.000 1.157 101 R HN 0.180 nan 8.270 nan 0.000 0.470 102 S N 0.669 116.353 115.700 -0.028 0.000 2.516 102 S HA 0.363 4.833 4.470 -0.000 0.000 0.282 102 S C 1.253 175.839 174.600 -0.023 0.000 1.286 102 S CA 0.981 59.172 58.200 -0.014 0.000 1.066 102 S CB 0.913 64.103 63.200 -0.016 0.000 0.884 102 S HN 0.877 nan 8.310 nan 0.000 0.491 103 G N 2.073 110.876 108.800 0.005 0.000 2.316 103 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.203 103 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.203 103 G C -0.000 174.930 174.900 0.051 0.000 0.999 103 G CA -0.393 44.712 45.100 0.009 0.000 0.649 103 G HN 0.681 nan 8.290 nan 0.000 0.489 104 V N 3.684 123.642 119.914 0.073 0.000 2.397 104 V HA 0.495 4.615 4.120 -0.000 0.000 0.262 104 V C 1.047 177.270 176.094 0.216 0.000 1.047 104 V CA 0.799 63.206 62.300 0.180 0.000 1.003 104 V CB 0.261 32.231 31.823 0.244 0.000 1.037 104 V HN 0.747 nan 8.190 nan 0.000 0.480 105 T N 1.274 115.970 114.554 0.236 0.000 2.925 105 T HA 0.380 4.730 4.350 -0.000 0.000 0.285 105 T C 0.949 175.820 174.700 0.284 0.000 1.021 105 T CA -0.797 61.426 62.100 0.205 0.000 1.042 105 T CB 1.870 70.830 68.868 0.153 0.000 1.037 105 T HN 0.507 nan 8.240 nan 0.000 0.481 106 K N 1.268 121.773 120.400 0.174 0.000 2.103 106 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 106 K C 2.212 178.949 176.600 0.229 0.000 1.048 106 K CA 1.710 58.082 56.287 0.142 0.000 0.930 106 K CB -0.975 31.553 32.500 0.047 0.000 0.716 106 K HN 0.824 nan 8.250 nan 0.000 0.444 107 G N -0.470 108.445 108.800 0.191 0.000 2.534 107 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.217 107 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.217 107 G C 1.348 176.383 174.900 0.224 0.000 1.128 107 G CA 0.582 45.792 45.100 0.182 0.000 0.784 107 G HN 0.468 nan 8.290 nan 0.000 0.542 108 G N 0.594 109.561 108.800 0.279 0.000 2.402 108 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 108 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 108 G C 1.487 176.539 174.900 0.254 0.000 1.162 108 G CA 0.486 45.742 45.100 0.260 0.000 0.777 108 G HN 0.308 nan 8.290 nan 0.000 0.539 109 F N 1.455 121.525 119.950 0.201 0.000 2.075 109 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 109 F C 3.121 179.048 175.800 0.212 0.000 1.113 109 F CA 1.475 59.606 58.000 0.219 0.000 1.218 109 F CB -0.797 38.297 39.000 0.158 0.000 0.984 109 F HN 0.196 nan 8.300 nan 0.000 0.472 110 S N -0.322 115.593 115.700 0.359 0.000 2.400 110 S HA -0.319 4.151 4.470 -0.000 0.000 0.234 110 S C 2.130 176.847 174.600 0.194 0.000 1.049 110 S CA 1.440 59.785 58.200 0.241 0.000 1.039 110 S CB -0.556 62.752 63.200 0.180 0.000 0.856 110 S HN 0.366 nan 8.310 nan 0.000 0.465 111 A N 1.059 123.990 122.820 0.186 0.000 1.843 111 A HA 0.175 4.495 4.320 -0.000 0.000 0.213 111 A C 2.180 179.838 177.584 0.124 0.000 1.202 111 A CA 1.081 53.202 52.037 0.140 0.000 0.607 111 A CB -0.962 18.123 19.000 0.142 0.000 0.847 111 A HN 0.599 nan 8.150 nan 0.000 0.445 112 I N -0.151 120.502 120.570 0.140 0.000 2.315 112 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 112 I C 2.597 178.827 176.117 0.188 0.000 1.125 112 I CA 1.267 62.642 61.300 0.124 0.000 1.392 112 I CB -0.095 37.983 38.000 0.128 0.000 1.065 112 I HN 0.370 nan 8.210 nan 0.000 0.424 113 A N -0.038 122.893 122.820 0.185 0.000 1.877 113 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 113 A C 2.175 179.748 177.584 -0.019 0.000 1.186 113 A CA 1.788 53.810 52.037 -0.026 0.000 0.620 113 A CB -0.679 18.397 19.000 0.127 0.000 0.822 113 A HN 0.579 nan 8.150 nan 0.000 0.443 114 Q N -0.252 119.576 119.800 0.047 0.000 2.061 114 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 114 Q C 2.518 178.516 176.000 -0.004 0.000 0.984 114 Q CA 1.775 57.598 55.803 0.034 0.000 0.846 114 Q CB -0.256 28.509 28.738 0.045 0.000 0.902 114 Q HN 0.672 nan 8.270 nan 0.000 0.421 115 S N 0.614 116.301 115.700 -0.022 0.000 2.365 115 S HA -0.190 4.280 4.470 -0.000 0.000 0.221 115 S C 1.606 176.107 174.600 -0.165 0.000 1.037 115 S CA 1.384 59.517 58.200 -0.112 0.000 1.060 115 S CB -0.556 62.540 63.200 -0.174 0.000 0.974 115 S HN 0.279 nan 8.310 nan 0.000 0.427 116 F N 1.501 121.327 119.950 -0.207 0.000 2.085 116 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 116 F C 2.176 177.771 175.800 -0.342 0.000 1.096 116 F CA 1.254 59.105 58.000 -0.248 0.000 1.227 116 F CB -0.485 38.383 39.000 -0.219 0.000 0.983 116 F HN 0.133 nan 8.300 nan 0.000 0.482 117 L N -0.726 120.467 121.223 -0.050 0.000 2.187 117 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 117 L C 2.455 179.243 176.870 -0.137 0.000 1.100 117 L CA 1.279 56.072 54.840 -0.078 0.000 0.765 117 L CB -0.348 41.744 42.059 0.056 0.000 0.904 117 L HN 0.105 nan 8.230 nan 0.000 0.437 118 R N -1.547 118.868 120.500 -0.141 0.000 2.127 118 R HA -0.033 4.306 4.340 -0.000 0.000 0.217 118 R C 2.035 178.205 176.300 -0.216 0.000 1.074 118 R CA 0.666 56.680 56.100 -0.142 0.000 0.991 118 R CB 0.148 30.384 30.300 -0.106 0.000 0.895 118 R HN 0.201 nan 8.270 nan 0.000 0.450 119 V N 0.629 120.374 119.914 -0.281 0.000 2.300 119 V HA -0.185 3.934 4.120 -0.000 0.000 0.241 119 V C 2.347 178.201 176.094 -0.400 0.000 1.034 119 V CA 1.123 63.237 62.300 -0.311 0.000 1.021 119 V CB -0.361 31.257 31.823 -0.342 0.000 0.662 119 V HN 0.172 nan 8.190 nan 0.000 0.458 120 M N 0.616 119.880 119.600 -0.560 0.000 2.147 120 M HA -0.178 4.302 4.480 -0.000 0.000 0.253 120 M C 0.281 176.063 176.300 -0.864 0.000 1.075 120 M CA 2.402 57.214 55.300 -0.814 0.000 1.085 120 M CB -2.705 29.021 32.600 -1.456 0.000 1.305 120 M HN 0.292 nan 8.290 nan 0.000 0.409 121 P HA -0.185 nan 4.420 nan 0.000 0.220 121 P C 1.253 178.400 177.300 -0.255 0.000 1.144 121 P CA 1.499 64.294 63.100 -0.508 0.000 0.800 121 P CB -0.339 31.212 31.700 -0.249 0.000 0.772 122 Q N -0.807 118.839 119.800 -0.257 0.000 2.137 122 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 122 Q C 2.264 178.176 176.000 -0.146 0.000 0.960 122 Q CA 0.884 56.588 55.803 -0.165 0.000 0.847 122 Q CB -0.337 28.308 28.738 -0.155 0.000 0.915 122 Q HN 0.157 nan 8.270 nan 0.000 0.448 123 V N -0.024 119.781 119.914 -0.181 0.000 2.922 123 V HA 0.262 4.382 4.120 -0.000 0.000 0.242 123 V C 0.564 176.587 176.094 -0.117 0.000 1.094 123 V CA 0.477 62.693 62.300 -0.140 0.000 1.106 123 V CB 0.285 32.020 31.823 -0.146 0.000 0.799 123 V HN 0.242 nan 8.190 nan 0.000 0.474 124 A N 0.136 122.865 122.820 -0.153 0.000 2.425 124 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 124 A C 1.233 178.813 177.584 -0.007 0.000 1.077 124 A CA 0.690 52.689 52.037 -0.065 0.000 0.781 124 A CB 0.475 19.435 19.000 -0.066 0.000 1.020 124 A HN 0.479 nan 8.150 nan 0.000 0.494 125 S N -0.300 115.428 115.700 0.045 0.000 2.163 125 S HA -0.032 4.438 4.470 -0.000 0.000 0.151 125 S C 0.674 175.331 174.600 0.094 0.000 1.382 125 S CA 0.369 58.600 58.200 0.052 0.000 2.383 125 S CB -0.358 62.872 63.200 0.050 0.000 0.325 125 S HN 0.795 nan 8.310 nan 0.000 0.349 126 C N 3.157 122.516 119.300 0.097 0.000 2.551 126 C HA 0.335 4.795 4.460 -0.000 0.000 0.378 126 C C 0.127 175.216 174.990 0.164 0.000 1.101 126 C CA -0.684 58.397 59.018 0.106 0.000 1.360 126 C CB -2.567 25.214 27.740 0.069 0.000 1.895 126 C HN 0.464 nan 8.230 nan 0.000 0.540 127 F N 4.010 123.966 119.950 0.009 0.000 2.429 127 F HA 0.299 4.826 4.527 -0.000 0.000 0.348 127 F C 0.501 176.319 175.800 0.030 0.000 1.109 127 F CA -0.037 57.969 58.000 0.010 0.000 1.232 127 F CB 0.446 39.418 39.000 -0.047 0.000 1.157 127 F HN 0.476 nan 8.300 nan 0.000 0.564 128 N N 7.875 126.156 118.700 -0.699 0.000 2.706 128 N HA 0.284 5.024 4.740 -0.000 0.000 0.240 128 N C -2.016 172.975 175.510 -0.865 0.000 1.039 128 N CA -2.561 50.170 53.050 -0.532 0.000 0.888 128 N CB 1.090 39.441 38.487 -0.227 0.000 1.128 128 N HN 0.271 nan 8.380 nan 0.000 0.512 129 P HA -0.160 nan 4.420 nan 0.000 0.214 129 P C 0.506 177.760 177.300 -0.076 0.000 1.163 129 P CA 1.271 64.147 63.100 -0.373 0.000 0.889 129 P CB 0.589 32.280 31.700 -0.016 0.000 0.790 130 D N 0.289 120.653 120.400 -0.060 0.000 2.108 130 D HA -0.164 4.476 4.640 -0.000 0.000 0.190 130 D C 2.279 178.588 176.300 0.014 0.000 0.995 130 D CA 1.990 55.990 54.000 -0.000 0.000 0.834 130 D CB -1.132 39.660 40.800 -0.014 0.000 0.967 130 D HN 0.130 nan 8.370 nan 0.000 0.446 131 A N 1.465 124.273 122.820 -0.020 0.000 1.873 131 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 131 A C 2.189 179.796 177.584 0.039 0.000 1.193 131 A CA 1.885 53.919 52.037 -0.004 0.000 0.629 131 A CB -1.396 17.594 19.000 -0.017 0.000 0.826 131 A HN 0.539 nan 8.150 nan 0.000 0.447 132 W N 1.036 122.260 121.300 -0.126 0.000 2.317 132 W HA -0.224 4.436 4.660 -0.000 0.000 0.318 132 W C 2.388 178.948 176.519 0.069 0.000 1.227 132 W CA 2.442 59.778 57.345 -0.014 0.000 1.269 132 W CB -0.906 28.548 29.460 -0.010 0.000 1.155 132 W HN 0.391 nan 8.180 nan 0.000 0.484 133 S N 0.578 116.448 115.700 0.284 0.000 2.359 133 S HA -0.246 4.224 4.470 -0.000 0.000 0.222 133 S C 2.063 176.695 174.600 0.053 0.000 1.038 133 S CA 2.072 60.394 58.200 0.203 0.000 1.051 133 S CB -0.465 62.852 63.200 0.196 0.000 0.944 133 S HN 0.309 nan 8.310 nan 0.000 0.433 134 R N -0.292 120.221 120.500 0.022 0.000 2.133 134 R HA -0.177 4.163 4.340 -0.000 0.000 0.245 134 R C 2.591 178.846 176.300 -0.075 0.000 1.137 134 R CA 2.047 58.136 56.100 -0.018 0.000 0.947 134 R CB -1.076 29.210 30.300 -0.024 0.000 0.865 134 R HN 0.485 nan 8.270 nan 0.000 0.437 135 c N -0.614 117.905 118.600 -0.135 0.000 2.450 135 c HA -0.038 4.532 4.570 -0.000 0.000 0.279 135 c C 2.342 176.238 174.090 -0.324 0.000 1.335 135 c CA -0.165 56.031 56.329 -0.221 0.000 1.749 135 c CB -1.020 41.344 42.510 -0.243 0.000 1.963 135 c HN 0.433 nan 8.230 nan 0.000 0.501 136 F N 2.757 122.383 119.950 -0.540 0.000 2.102 136 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 136 F C 2.245 177.858 175.800 -0.311 0.000 1.105 136 F CA 1.763 59.406 58.000 -0.596 0.000 1.239 136 F CB -0.432 38.169 39.000 -0.665 0.000 0.991 136 F HN 0.225 nan 8.300 nan 0.000 0.474 137 N N 0.447 119.162 118.700 0.024 0.000 2.289 137 N HA -0.205 4.535 4.740 -0.000 0.000 0.184 137 N C 1.908 177.349 175.510 -0.115 0.000 1.016 137 N CA 1.134 54.193 53.050 0.015 0.000 0.872 137 N CB -0.457 38.065 38.487 0.058 0.000 0.973 137 N HN 0.242 nan 8.380 nan 0.000 0.433 138 R N 1.794 122.196 120.500 -0.163 0.000 2.081 138 R HA 0.077 4.417 4.340 -0.000 0.000 0.235 138 R C 2.020 178.179 176.300 -0.235 0.000 1.131 138 R CA 1.043 57.038 56.100 -0.174 0.000 0.960 138 R CB -0.795 29.402 30.300 -0.172 0.000 0.856 138 R HN 0.215 nan 8.270 nan 0.000 0.436 139 I N 0.026 120.388 120.570 -0.346 0.000 2.252 139 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 139 I C 1.933 177.823 176.117 -0.378 0.000 1.102 139 I CA 1.629 62.684 61.300 -0.407 0.000 1.385 139 I CB -0.563 37.074 38.000 -0.604 0.000 1.064 139 I HN 0.237 nan 8.210 nan 0.000 0.414 140 T N 0.392 114.717 114.554 -0.381 0.000 2.595 140 T HA -0.203 4.147 4.350 -0.000 0.000 0.264 140 T C 1.929 176.465 174.700 -0.273 0.000 1.058 140 T CA 2.350 64.295 62.100 -0.259 0.000 1.166 140 T CB -0.387 68.452 68.868 -0.048 0.000 0.863 140 T HN 0.348 nan 8.240 nan 0.000 0.415 141 T N 0.970 115.407 114.554 -0.194 0.000 2.624 141 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 141 T C 2.009 176.591 174.700 -0.195 0.000 1.050 141 T CA 1.719 63.718 62.100 -0.168 0.000 1.163 141 T CB -0.997 67.798 68.868 -0.123 0.000 0.861 141 T HN 0.555 nan 8.240 nan 0.000 0.443 142 G N 0.620 109.300 108.800 -0.200 0.000 2.404 142 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 142 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 142 G C 1.571 176.339 174.900 -0.219 0.000 1.174 142 G CA 0.703 45.693 45.100 -0.182 0.000 0.780 142 G HN 0.435 nan 8.290 nan 0.000 0.537 143 M N 0.250 119.675 119.600 -0.291 0.000 2.202 143 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 143 M C 1.607 177.622 176.300 -0.474 0.000 1.063 143 M CA 1.124 56.206 55.300 -0.363 0.000 1.097 143 M CB -0.059 32.292 32.600 -0.416 0.000 1.382 143 M HN 0.203 nan 8.290 nan 0.000 0.413 144 T N 1.044 115.278 114.554 -0.533 0.000 3.400 144 T HA 0.133 4.483 4.350 -0.000 0.000 0.362 144 T C 0.791 175.341 174.700 -0.251 0.000 1.823 144 T CA -0.336 61.471 62.100 -0.489 0.000 1.374 144 T CB 0.160 68.632 68.868 -0.659 0.000 1.130 144 T HN 0.175 nan 8.240 nan 0.000 0.744 145 E N 2.574 122.667 120.200 -0.177 0.000 2.024 145 E HA 0.069 4.419 4.350 -0.000 0.000 0.190 145 E C -0.498 176.055 176.600 -0.077 0.000 0.974 145 E CA 0.839 57.172 56.400 -0.112 0.000 0.810 145 E CB -0.299 29.347 29.700 -0.089 0.000 0.775 145 E HN 0.568 nan 8.360 nan 0.000 0.453 146 P HA 0.154 nan 4.420 nan 0.000 0.259 146 P C 0.552 177.840 177.300 -0.021 0.000 1.233 146 P CA 0.083 63.163 63.100 -0.034 0.000 0.827 146 P CB 0.426 32.112 31.700 -0.023 0.000 1.154 147 L N 0.962 122.169 121.223 -0.027 0.000 2.573 147 L HA -0.052 4.288 4.340 -0.000 0.000 0.290 147 L C -0.913 175.965 176.870 0.014 0.000 1.247 147 L CA -0.942 53.902 54.840 0.007 0.000 0.876 147 L CB -0.736 41.328 42.059 0.009 0.000 1.123 147 L HN -0.068 nan 8.230 nan 0.000 0.505 148 P HA -0.071 nan 4.420 nan 0.000 0.211 148 P C -0.430 176.893 177.300 0.039 0.000 0.969 148 P CA 1.064 64.185 63.100 0.034 0.000 0.938 148 P CB 0.240 31.966 31.700 0.043 0.000 0.603 149 A N 0.000 122.854 122.820 0.057 0.000 2.254 149 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 149 A CA 0.000 52.075 52.037 0.063 0.000 0.836 149 A CB 0.000 19.027 19.000 0.044 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486