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 2w57_1_A DATA FIRST_RESID 3 DATA SEQUENCE DNNQALKDAG LKVTLPRLKI LEVLQQPECQ HISAEELYKK LIDLGEEIGL DATA SEQUENCE ATVYRVLNQF DDAGIVTRHH FEGGKSVFEL STQHHHDHLV cLDCGEVIEF DATA SEQUENCE SDDVIEQRQK EIAAKYNVQL TNHSLYLYGK c 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.288 176.300 -0.020 0.000 2.045 3 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 3 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 4 N N 1.329 120.018 118.700 -0.018 0.000 2.396 4 N HA -0.044 4.695 4.740 -0.003 0.000 0.180 4 N C 0.978 176.475 175.510 -0.021 0.000 1.028 4 N CA 0.644 53.680 53.050 -0.023 0.000 0.893 4 N CB -0.015 38.465 38.487 -0.013 0.000 0.967 4 N HN 0.342 nan 8.380 nan 0.000 0.440 5 N N 0.206 118.899 118.700 -0.013 0.000 2.142 5 N HA -0.122 4.616 4.740 -0.003 0.000 0.186 5 N C 1.603 177.104 175.510 -0.016 0.000 1.023 5 N CA 0.735 53.780 53.050 -0.009 0.000 0.852 5 N CB -0.234 38.251 38.487 -0.004 0.000 0.998 5 N HN 0.162 nan 8.380 nan 0.000 0.424 6 Q N 0.703 120.491 119.800 -0.019 0.000 2.050 6 Q HA 0.097 4.435 4.340 -0.003 0.000 0.202 6 Q C 1.880 177.860 176.000 -0.034 0.000 0.980 6 Q CA 1.734 57.523 55.803 -0.022 0.000 0.840 6 Q CB -0.661 28.066 28.738 -0.019 0.000 0.898 6 Q HN 0.358 nan 8.270 nan 0.000 0.424 7 A N 0.262 123.054 122.820 -0.047 0.000 1.892 7 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 7 A C 2.161 179.691 177.584 -0.090 0.000 1.188 7 A CA 1.651 53.644 52.037 -0.073 0.000 0.631 7 A CB -0.927 18.017 19.000 -0.092 0.000 0.822 7 A HN 0.453 nan 8.150 nan 0.000 0.447 8 L N -0.809 120.367 121.223 -0.078 0.000 1.994 8 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 8 L C 2.677 179.528 176.870 -0.032 0.000 1.071 8 L CA 1.891 56.693 54.840 -0.063 0.000 0.745 8 L CB -0.514 41.536 42.059 -0.014 0.000 0.892 8 L HN 0.393 nan 8.230 nan 0.000 0.431 9 K N -0.252 120.136 120.400 -0.020 0.000 2.097 9 K HA -0.179 4.139 4.320 -0.003 0.000 0.206 9 K C 1.501 178.092 176.600 -0.016 0.000 1.049 9 K CA 1.397 57.678 56.287 -0.010 0.000 0.933 9 K CB -0.214 32.282 32.500 -0.007 0.000 0.717 9 K HN 0.233 nan 8.250 nan 0.000 0.442 10 D N 0.265 120.650 120.400 -0.026 0.000 2.371 10 D HA -0.036 4.602 4.640 -0.003 0.000 0.221 10 D C 0.990 177.272 176.300 -0.030 0.000 0.986 10 D CA 0.406 54.390 54.000 -0.026 0.000 0.899 10 D CB 0.188 40.971 40.800 -0.030 0.000 0.902 10 D HN 0.192 nan 8.370 nan 0.000 0.530 11 A N -0.823 121.975 122.820 -0.038 0.000 2.379 11 A HA 0.517 4.835 4.320 -0.003 0.000 0.236 11 A C 1.690 179.268 177.584 -0.010 0.000 1.272 11 A CA 0.562 52.578 52.037 -0.035 0.000 0.886 11 A CB -0.138 18.820 19.000 -0.070 0.000 0.962 11 A HN 0.160 nan 8.150 nan 0.000 0.504 12 G N -0.942 107.856 108.800 -0.004 0.000 2.162 12 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.260 12 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.260 12 G C 0.033 174.944 174.900 0.019 0.000 0.976 12 G CA 0.408 45.512 45.100 0.008 0.000 0.655 12 G HN 0.460 nan 8.290 nan 0.000 0.533 13 L N 0.645 121.882 121.223 0.023 0.000 2.272 13 L HA 0.390 4.729 4.340 -0.003 0.000 0.289 13 L C 1.010 177.904 176.870 0.040 0.000 1.032 13 L CA -0.822 54.047 54.840 0.047 0.000 0.810 13 L CB 1.418 43.529 42.059 0.087 0.000 1.205 13 L HN 0.069 nan 8.230 nan 0.000 0.422 14 K N 1.760 122.183 120.400 0.038 0.000 2.527 14 K HA 0.083 4.401 4.320 -0.003 0.000 0.278 14 K C -0.584 176.040 176.600 0.039 0.000 0.981 14 K CA -0.245 56.061 56.287 0.030 0.000 1.009 14 K CB 0.797 33.312 32.500 0.025 0.000 0.895 14 K HN 0.293 nan 8.250 nan 0.000 0.493 15 V N 4.258 124.189 119.914 0.029 0.000 2.508 15 V HA 0.100 4.218 4.120 -0.003 0.000 0.281 15 V C 0.473 176.585 176.094 0.030 0.000 1.041 15 V CA 0.057 62.376 62.300 0.032 0.000 1.016 15 V CB 0.667 32.502 31.823 0.020 0.000 0.984 15 V HN 1.009 nan 8.190 nan 0.000 0.478 16 T N 2.073 116.650 114.554 0.038 0.000 2.864 16 T HA 0.497 4.845 4.350 -0.003 0.000 0.299 16 T C 0.252 174.969 174.700 0.027 0.000 1.166 16 T CA -0.691 61.425 62.100 0.026 0.000 1.007 16 T CB 1.666 70.545 68.868 0.019 0.000 1.219 16 T HN 0.179 nan 8.240 nan 0.000 0.506 17 L N 1.432 122.664 121.223 0.016 0.000 2.072 17 L HA 0.295 4.633 4.340 -0.003 0.000 0.205 17 L C -0.966 175.911 176.870 0.012 0.000 1.079 17 L CA 1.110 55.958 54.840 0.014 0.000 0.752 17 L CB -1.456 40.608 42.059 0.007 0.000 0.906 17 L HN 0.545 nan 8.230 nan 0.000 0.436 18 P HA -0.184 nan 4.420 nan 0.000 0.216 18 P C 1.515 178.808 177.300 -0.013 0.000 1.153 18 P CA 1.620 64.709 63.100 -0.018 0.000 0.858 18 P CB -0.059 31.618 31.700 -0.037 0.000 0.789 19 R N -0.750 119.760 120.500 0.016 0.000 2.083 19 R HA -0.097 4.242 4.340 -0.003 0.000 0.237 19 R C 2.382 178.795 176.300 0.188 0.000 1.137 19 R CA 1.289 57.457 56.100 0.113 0.000 0.951 19 R CB -1.154 29.250 30.300 0.173 0.000 0.851 19 R HN 0.233 nan 8.270 nan 0.000 0.434 20 L N 0.693 121.978 121.223 0.103 0.000 2.046 20 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 20 L C 2.353 179.261 176.870 0.062 0.000 1.077 20 L CA 1.545 56.430 54.840 0.075 0.000 0.747 20 L CB -0.365 41.718 42.059 0.040 0.000 0.896 20 L HN 0.163 nan 8.230 nan 0.000 0.432 21 K N -0.045 120.380 120.400 0.041 0.000 2.155 21 K HA -0.058 4.260 4.320 -0.003 0.000 0.203 21 K C 2.041 178.655 176.600 0.024 0.000 1.052 21 K CA 1.043 57.343 56.287 0.022 0.000 0.948 21 K CB 0.012 32.515 32.500 0.005 0.000 0.728 21 K HN 0.283 nan 8.250 nan 0.000 0.448 22 I N 0.537 121.128 120.570 0.034 0.000 2.406 22 I HA -0.203 3.965 4.170 -0.003 0.000 0.249 22 I C 2.139 178.327 176.117 0.118 0.000 1.122 22 I CA 0.375 61.691 61.300 0.026 0.000 1.431 22 I CB 0.003 37.958 38.000 -0.075 0.000 1.087 22 I HN 0.087 nan 8.210 nan 0.000 0.424 23 L N 1.138 122.483 121.223 0.204 0.000 2.027 23 L HA -0.196 4.142 4.340 -0.003 0.000 0.206 23 L C 2.346 179.253 176.870 0.061 0.000 1.074 23 L CA 1.895 56.833 54.840 0.163 0.000 0.745 23 L CB -0.694 41.418 42.059 0.089 0.000 0.898 23 L HN 0.189 nan 8.230 nan 0.000 0.433 24 E N -0.906 119.321 120.200 0.044 0.000 2.113 24 E HA -0.292 4.056 4.350 -0.003 0.000 0.210 24 E C 2.071 178.683 176.600 0.019 0.000 1.040 24 E CA 2.654 59.067 56.400 0.022 0.000 0.847 24 E CB -0.230 29.480 29.700 0.017 0.000 0.755 24 E HN 0.394 nan 8.360 nan 0.000 0.459 25 V N 0.733 120.659 119.914 0.021 0.000 2.343 25 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 25 V C 2.403 178.509 176.094 0.021 0.000 1.051 25 V CA 1.744 64.052 62.300 0.013 0.000 1.036 25 V CB -0.434 31.389 31.823 0.001 0.000 0.654 25 V HN 0.356 nan 8.190 nan 0.000 0.451 26 L N -0.600 120.644 121.223 0.034 0.000 2.261 26 L HA -0.250 4.089 4.340 -0.003 0.000 0.216 26 L C 2.478 179.361 176.870 0.023 0.000 1.114 26 L CA 1.459 56.322 54.840 0.038 0.000 0.777 26 L CB -0.408 41.690 42.059 0.065 0.000 0.910 26 L HN 0.415 nan 8.230 nan 0.000 0.440 27 Q N -0.825 118.984 119.800 0.015 0.000 2.432 27 Q HA -0.015 4.323 4.340 -0.003 0.000 0.205 27 Q C 0.275 176.281 176.000 0.010 0.000 0.945 27 Q CA 0.074 55.881 55.803 0.007 0.000 0.924 27 Q CB 0.267 29.005 28.738 -0.000 0.000 1.016 27 Q HN 0.502 nan 8.270 nan 0.000 0.503 28 Q N 0.956 120.765 119.800 0.014 0.000 2.311 28 Q HA -0.004 4.334 4.340 -0.003 0.000 0.272 28 Q C -1.763 174.249 176.000 0.020 0.000 1.012 28 Q CA -1.427 54.385 55.803 0.014 0.000 0.891 28 Q CB 0.656 29.402 28.738 0.014 0.000 1.201 28 Q HN -0.000 nan 8.270 nan 0.000 0.391 29 P HA -0.282 nan 4.420 nan 0.000 0.218 29 P C 0.751 178.073 177.300 0.037 0.000 1.152 29 P CA 1.468 64.583 63.100 0.024 0.000 0.857 29 P CB 0.182 31.893 31.700 0.019 0.000 0.787 30 E N -1.453 118.770 120.200 0.038 0.000 2.489 30 E HA -0.009 4.339 4.350 -0.003 0.000 0.193 30 E C 0.297 176.935 176.600 0.062 0.000 1.057 30 E CA 0.407 56.837 56.400 0.050 0.000 0.866 30 E CB -0.991 28.732 29.700 0.038 0.000 0.916 30 E HN 0.219 nan 8.360 nan 0.000 0.500 31 C N 1.477 120.810 119.300 0.055 0.000 2.647 31 C HA 0.267 4.725 4.460 -0.003 0.000 0.296 31 C C 1.836 176.865 174.990 0.065 0.000 1.403 31 C CA -0.494 58.560 59.018 0.061 0.000 1.781 31 C CB -0.978 26.785 27.740 0.039 0.000 2.464 31 C HN 0.470 nan 8.230 nan 0.000 0.559 32 Q N 0.733 120.579 119.800 0.077 0.000 2.226 32 Q HA -0.109 4.229 4.340 -0.003 0.000 0.204 32 Q C -0.323 175.626 176.000 -0.084 0.000 0.975 32 Q CA 1.431 57.251 55.803 0.027 0.000 0.866 32 Q CB 0.144 28.925 28.738 0.072 0.000 0.915 32 Q HN 0.766 nan 8.270 nan 0.000 0.440 33 H N -0.974 118.162 119.070 0.110 0.000 2.744 33 H HA 0.548 5.102 4.556 -0.004 0.000 0.339 33 H C -1.462 173.912 175.328 0.077 0.000 1.004 33 H CA -0.439 55.677 56.048 0.112 0.000 1.257 33 H CB 1.696 31.542 29.762 0.140 0.000 1.552 33 H HN 0.125 nan 8.280 nan 0.000 0.522 34 I N 2.142 122.808 120.570 0.159 0.000 2.743 34 I HA 0.297 4.465 4.170 -0.003 0.000 0.292 34 I C -0.641 175.560 176.117 0.140 0.000 1.343 34 I CA -0.469 60.903 61.300 0.119 0.000 1.038 34 I CB 1.537 39.592 38.000 0.091 0.000 1.311 34 I HN 0.721 nan 8.210 nan 0.000 0.426 35 S N 5.145 120.897 115.700 0.087 0.000 2.617 35 S HA 0.518 4.986 4.470 -0.003 0.000 0.269 35 S C 1.212 175.836 174.600 0.041 0.000 1.292 35 S CA 0.027 58.288 58.200 0.102 0.000 1.010 35 S CB 1.754 64.981 63.200 0.044 0.000 0.944 35 S HN 0.839 nan 8.310 nan 0.000 0.536 36 A N 1.018 123.805 122.820 -0.055 0.000 1.986 36 A HA -0.124 4.194 4.320 -0.003 0.000 0.220 36 A C 1.944 179.403 177.584 -0.209 0.000 1.171 36 A CA 1.966 53.763 52.037 -0.399 0.000 0.640 36 A CB -1.066 17.242 19.000 -1.153 0.000 0.811 36 A HN 0.896 nan 8.150 nan 0.000 0.451 37 E N -0.116 120.046 120.200 -0.063 0.000 2.046 37 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 37 E C 1.965 178.630 176.600 0.107 0.000 0.982 37 E CA 1.421 57.860 56.400 0.065 0.000 0.800 37 E CB -0.253 29.498 29.700 0.085 0.000 0.756 37 E HN 0.760 nan 8.360 nan 0.000 0.449 38 E N 0.187 120.421 120.200 0.056 0.000 2.077 38 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 38 E C 1.875 178.488 176.600 0.021 0.000 0.989 38 E CA 0.662 57.089 56.400 0.045 0.000 0.800 38 E CB -0.103 29.625 29.700 0.046 0.000 0.746 38 E HN 0.072 nan 8.360 nan 0.000 0.452 39 L N 0.599 121.824 121.223 0.004 0.000 2.046 39 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 39 L C 2.158 179.023 176.870 -0.007 0.000 1.077 39 L CA 1.816 56.642 54.840 -0.023 0.000 0.747 39 L CB -0.989 41.022 42.059 -0.080 0.000 0.896 39 L HN 0.187 nan 8.230 nan 0.000 0.432 40 Y N 0.690 120.928 120.300 -0.103 0.000 2.097 40 Y HA -0.278 4.270 4.550 -0.003 0.000 0.282 40 Y C 2.559 178.431 175.900 -0.046 0.000 1.152 40 Y CA 2.384 60.435 58.100 -0.080 0.000 1.136 40 Y CB -0.356 38.056 38.460 -0.080 0.000 0.975 40 Y HN 0.194 nan 8.280 nan 0.000 0.498 41 K N -0.037 120.235 120.400 -0.212 0.000 2.103 41 K HA -0.226 4.092 4.320 -0.003 0.000 0.207 41 K C 2.163 178.642 176.600 -0.201 0.000 1.048 41 K CA 1.754 57.879 56.287 -0.269 0.000 0.930 41 K CB -0.160 32.294 32.500 -0.076 0.000 0.716 41 K HN 0.141 nan 8.250 nan 0.000 0.444 42 K N 1.006 121.334 120.400 -0.120 0.000 2.026 42 K HA -0.072 4.247 4.320 -0.003 0.000 0.208 42 K C 1.857 178.393 176.600 -0.107 0.000 1.048 42 K CA 1.121 57.358 56.287 -0.084 0.000 0.929 42 K CB -0.166 32.306 32.500 -0.046 0.000 0.713 42 K HN 0.031 nan 8.250 nan 0.000 0.439 43 L N 0.495 121.642 121.223 -0.127 0.000 2.079 43 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 43 L C 2.087 178.862 176.870 -0.159 0.000 1.081 43 L CA 0.739 55.506 54.840 -0.121 0.000 0.752 43 L CB -0.478 41.523 42.059 -0.097 0.000 0.896 43 L HN 0.235 nan 8.230 nan 0.000 0.433 44 I N -0.147 120.261 120.570 -0.271 0.000 2.179 44 I HA -0.286 3.882 4.170 -0.003 0.000 0.242 44 I C 2.129 178.161 176.117 -0.142 0.000 1.088 44 I CA 1.568 62.719 61.300 -0.248 0.000 1.357 44 I CB -1.136 36.646 38.000 -0.364 0.000 1.051 44 I HN 0.293 nan 8.210 nan 0.000 0.409 45 D N 0.711 121.035 120.400 -0.126 0.000 2.218 45 D HA -0.108 4.530 4.640 -0.003 0.000 0.204 45 D C 2.120 178.384 176.300 -0.059 0.000 0.976 45 D CA 0.840 54.794 54.000 -0.078 0.000 0.853 45 D CB -0.068 40.693 40.800 -0.065 0.000 0.939 45 D HN 0.322 nan 8.370 nan 0.000 0.481 46 L N -0.632 120.553 121.223 -0.064 0.000 2.627 46 L HA 0.162 4.500 4.340 -0.003 0.000 0.233 46 L C 1.538 178.383 176.870 -0.041 0.000 1.144 46 L CA 0.297 55.110 54.840 -0.045 0.000 0.892 46 L CB -0.033 42.002 42.059 -0.040 0.000 1.039 46 L HN 0.092 nan 8.230 nan 0.000 0.442 47 G N -0.725 108.046 108.800 -0.048 0.000 2.179 47 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.260 47 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.260 47 G C 0.222 175.101 174.900 -0.035 0.000 0.977 47 G CA -0.133 44.945 45.100 -0.038 0.000 0.641 47 G HN 0.324 nan 8.290 nan 0.000 0.533 48 E N 0.275 120.449 120.200 -0.044 0.000 2.371 48 E HA 0.415 4.763 4.350 -0.003 0.000 0.257 48 E C 0.739 177.323 176.600 -0.027 0.000 1.134 48 E CA -0.360 56.020 56.400 -0.032 0.000 0.919 48 E CB 0.550 30.230 29.700 -0.032 0.000 1.025 48 E HN 0.328 nan 8.360 nan 0.000 0.438 49 E N 0.486 120.684 120.200 -0.003 0.000 2.538 49 E HA 0.189 4.538 4.350 -0.003 0.000 0.207 49 E C 0.224 176.856 176.600 0.052 0.000 1.002 49 E CA -0.325 56.088 56.400 0.021 0.000 0.952 49 E CB 0.236 29.947 29.700 0.018 0.000 1.031 49 E HN 0.414 nan 8.360 nan 0.000 0.476 50 I N 1.995 122.593 120.570 0.048 0.000 2.664 50 I HA -0.014 4.154 4.170 -0.003 0.000 0.284 50 I C 1.273 177.489 176.117 0.166 0.000 1.154 50 I CA 0.158 61.498 61.300 0.066 0.000 1.402 50 I CB 0.350 38.370 38.000 0.033 0.000 1.395 50 I HN -0.090 nan 8.210 nan 0.000 0.545 51 G N 5.004 113.872 108.800 0.114 0.000 2.634 51 G HA2 0.189 4.147 3.960 -0.003 0.000 0.255 51 G HA3 0.189 4.147 3.960 -0.003 0.000 0.255 51 G C 0.644 175.520 174.900 -0.041 0.000 1.205 51 G CA -0.595 44.554 45.100 0.081 0.000 0.884 51 G HN 0.692 nan 8.290 nan 0.000 0.549 52 L N 0.899 121.903 121.223 -0.365 0.000 2.217 52 L HA 0.136 4.475 4.340 -0.003 0.000 0.211 52 L C 2.811 179.641 176.870 -0.067 0.000 1.107 52 L CA 2.373 56.983 54.840 -0.384 0.000 0.783 52 L CB -0.498 41.147 42.059 -0.690 0.000 0.919 52 L HN 0.551 nan 8.230 nan 0.000 0.442 53 A N -1.088 121.709 122.820 -0.038 0.000 1.902 53 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 53 A C 2.258 179.852 177.584 0.018 0.000 1.181 53 A CA 2.274 54.327 52.037 0.027 0.000 0.623 53 A CB -1.203 17.785 19.000 -0.020 0.000 0.818 53 A HN 0.495 nan 8.150 nan 0.000 0.443 54 T N -0.218 114.322 114.554 -0.025 0.000 2.708 54 T HA -0.124 4.224 4.350 -0.003 0.000 0.266 54 T C 1.909 176.549 174.700 -0.100 0.000 1.037 54 T CA 1.583 63.652 62.100 -0.051 0.000 1.146 54 T CB -0.514 68.329 68.868 -0.043 0.000 0.865 54 T HN 0.165 nan 8.240 nan 0.000 0.435 55 V N 0.309 120.155 119.914 -0.113 0.000 2.252 55 V HA -0.250 3.869 4.120 -0.003 0.000 0.249 55 V C 2.053 177.963 176.094 -0.307 0.000 1.056 55 V CA 1.771 63.938 62.300 -0.221 0.000 1.022 55 V CB -0.846 30.852 31.823 -0.208 0.000 0.641 55 V HN 0.527 nan 8.190 nan 0.000 0.445 56 Y N 0.088 120.273 120.300 -0.192 0.000 2.128 56 Y HA -0.275 4.273 4.550 -0.004 0.000 0.284 56 Y C 2.852 178.640 175.900 -0.186 0.000 1.154 56 Y CA 2.321 60.313 58.100 -0.181 0.000 1.149 56 Y CB -0.275 38.123 38.460 -0.104 0.000 0.976 56 Y HN 0.080 nan 8.280 nan 0.000 0.505 57 R N 0.115 120.623 120.500 0.013 0.000 2.083 57 R HA -0.174 4.164 4.340 -0.003 0.000 0.237 57 R C 1.981 178.192 176.300 -0.149 0.000 1.137 57 R CA 1.987 58.060 56.100 -0.045 0.000 0.951 57 R CB -0.645 29.628 30.300 -0.045 0.000 0.851 57 R HN 0.224 nan 8.270 nan 0.000 0.434 58 V N 1.533 121.285 119.914 -0.270 0.000 2.295 58 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 58 V C 2.460 178.117 176.094 -0.728 0.000 1.049 58 V CA 1.725 63.710 62.300 -0.525 0.000 1.024 58 V CB -0.428 31.024 31.823 -0.618 0.000 0.648 58 V HN 0.338 nan 8.190 nan 0.000 0.447 59 L N -0.018 120.842 121.223 -0.605 0.000 2.083 59 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 59 L C 2.329 179.081 176.870 -0.196 0.000 1.083 59 L CA 1.856 56.349 54.840 -0.579 0.000 0.752 59 L CB -0.765 40.647 42.059 -1.077 0.000 0.899 59 L HN 0.395 nan 8.230 nan 0.000 0.433 60 N N -0.378 118.273 118.700 -0.081 0.000 2.104 60 N HA -0.219 4.520 4.740 -0.003 0.000 0.190 60 N C 1.871 177.419 175.510 0.063 0.000 1.024 60 N CA 1.247 54.334 53.050 0.061 0.000 0.853 60 N CB -0.066 38.457 38.487 0.061 0.000 1.008 60 N HN 0.360 nan 8.380 nan 0.000 0.424 61 Q N -0.844 118.959 119.800 0.006 0.000 2.124 61 Q HA -0.084 4.254 4.340 -0.003 0.000 0.202 61 Q C 1.294 177.437 176.000 0.239 0.000 0.977 61 Q CA 0.922 56.771 55.803 0.076 0.000 0.850 61 Q CB -0.093 28.660 28.738 0.026 0.000 0.901 61 Q HN 0.356 nan 8.270 nan 0.000 0.429 62 F N 1.370 121.311 119.950 -0.014 0.000 2.186 62 F HA -0.171 4.354 4.527 -0.003 0.000 0.299 62 F C 2.098 177.911 175.800 0.022 0.000 1.090 62 F CA 0.875 58.869 58.000 -0.010 0.000 1.307 62 F CB -0.786 38.190 39.000 -0.040 0.000 1.019 62 F HN 0.134 nan 8.300 nan 0.000 0.489 63 D N 0.527 121.080 120.400 0.254 0.000 2.092 63 D HA -0.175 4.463 4.640 -0.003 0.000 0.193 63 D C 1.668 178.038 176.300 0.117 0.000 0.994 63 D CA 1.643 55.753 54.000 0.183 0.000 0.828 63 D CB -0.186 40.736 40.800 0.204 0.000 0.963 63 D HN 0.154 nan 8.370 nan 0.000 0.450 64 D N 0.068 120.533 120.400 0.108 0.000 2.144 64 D HA -0.082 4.556 4.640 -0.003 0.000 0.200 64 D C 1.731 178.068 176.300 0.062 0.000 0.978 64 D CA 1.140 55.184 54.000 0.074 0.000 0.833 64 D CB -0.348 40.492 40.800 0.066 0.000 0.961 64 D HN 0.281 nan 8.370 nan 0.000 0.470 65 A N 0.022 122.889 122.820 0.079 0.000 2.235 65 A HA 0.336 4.654 4.320 -0.003 0.000 0.208 65 A C 1.857 179.450 177.584 0.014 0.000 1.172 65 A CA 1.181 53.246 52.037 0.047 0.000 0.786 65 A CB -0.368 18.666 19.000 0.057 0.000 0.804 65 A HN 0.275 nan 8.150 nan 0.000 0.479 66 G N -0.836 107.979 108.800 0.025 0.000 2.148 66 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.254 66 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.254 66 G C 0.815 175.700 174.900 -0.024 0.000 0.981 66 G CA 0.534 45.636 45.100 0.003 0.000 0.670 66 G HN 0.453 nan 8.290 nan 0.000 0.528 67 I N -0.093 120.446 120.570 -0.051 0.000 2.286 67 I HA 0.056 4.225 4.170 -0.003 0.000 0.245 67 I C 1.635 177.719 176.117 -0.056 0.000 1.104 67 I CA 1.777 62.990 61.300 -0.144 0.000 1.397 67 I CB -0.075 37.666 38.000 -0.433 0.000 1.072 67 I HN 0.365 nan 8.210 nan 0.000 0.417 68 V N -3.047 116.900 119.914 0.055 0.000 3.074 68 V HA 0.567 4.685 4.120 -0.003 0.000 0.314 68 V C -0.418 175.735 176.094 0.098 0.000 1.117 68 V CA -0.490 61.882 62.300 0.120 0.000 1.014 68 V CB 1.708 33.685 31.823 0.257 0.000 1.057 68 V HN -0.078 nan 8.190 nan 0.000 0.438 69 T N 2.418 117.007 114.554 0.059 0.000 2.807 69 T HA 0.516 4.864 4.350 -0.003 0.000 0.279 69 T C -0.376 174.200 174.700 -0.208 0.000 0.993 69 T CA -0.405 61.647 62.100 -0.081 0.000 0.970 69 T CB 1.239 70.018 68.868 -0.148 0.000 0.950 69 T HN 0.841 nan 8.240 nan 0.000 0.441 70 R N 2.527 122.831 120.500 -0.327 0.000 2.254 70 R HA 0.266 4.604 4.340 -0.003 0.000 0.318 70 R C -0.748 175.139 176.300 -0.687 0.000 1.031 70 R CA -0.502 55.209 56.100 -0.649 0.000 0.905 70 R CB 0.404 30.351 30.300 -0.588 0.000 1.050 70 R HN 0.686 nan 8.270 nan 0.000 0.456 71 H N 3.544 122.302 119.070 -0.521 0.000 2.466 71 H HA 0.239 4.792 4.556 -0.004 0.000 0.338 71 H C -0.483 174.531 175.328 -0.523 0.000 1.091 71 H CA -0.565 55.285 56.048 -0.330 0.000 1.207 71 H CB 1.525 31.153 29.762 -0.223 0.000 1.466 71 H HN 0.531 nan 8.280 nan 0.000 0.493 72 H N 3.801 122.817 119.070 -0.090 0.000 2.690 72 H HA 0.082 4.635 4.556 -0.004 0.000 0.289 72 H C 0.109 175.427 175.328 -0.017 0.000 1.089 72 H CA -0.186 55.806 56.048 -0.093 0.000 1.299 72 H CB 0.458 30.191 29.762 -0.048 0.000 1.405 72 H HN 0.327 nan 8.280 nan 0.000 0.463 73 F N 0.992 120.853 119.950 -0.148 0.000 2.234 73 F HA 0.051 4.576 4.527 -0.004 0.000 0.292 73 F C 1.433 177.178 175.800 -0.092 0.000 1.187 73 F CA -0.908 57.009 58.000 -0.140 0.000 1.128 73 F CB 0.244 39.228 39.000 -0.027 0.000 1.507 73 F HN 0.439 nan 8.300 nan 0.000 0.512 74 E N 0.418 120.598 120.200 -0.033 0.000 2.498 74 E HA 0.222 4.571 4.350 -0.003 0.000 0.252 74 E C 0.258 176.780 176.600 -0.129 0.000 1.025 74 E CA 0.293 56.495 56.400 -0.330 0.000 0.938 74 E CB -0.057 29.067 29.700 -0.961 0.000 0.947 74 E HN 0.753 nan 8.360 nan 0.000 0.478 75 G N 3.574 112.328 108.800 -0.077 0.000 2.195 75 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.256 75 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.256 75 G C 0.759 175.661 174.900 0.004 0.000 0.817 75 G CA 0.622 45.702 45.100 -0.033 0.000 1.235 75 G HN 1.103 nan 8.290 nan 0.000 0.358 76 G N 0.955 109.778 108.800 0.039 0.000 3.038 76 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.197 76 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.197 76 G C 0.560 175.504 174.900 0.073 0.000 1.925 76 G CA 0.453 45.584 45.100 0.053 0.000 1.405 76 G HN 1.096 nan 8.290 nan 0.000 0.524 77 K N 2.110 122.553 120.400 0.072 0.000 2.436 77 K HA 0.455 4.773 4.320 -0.003 0.000 0.282 77 K C -0.363 176.192 176.600 -0.075 0.000 1.044 77 K CA 0.415 56.724 56.287 0.038 0.000 1.028 77 K CB 0.141 32.689 32.500 0.079 0.000 0.919 77 K HN 0.271 nan 8.250 nan 0.000 0.474 78 S N 3.072 118.689 115.700 -0.139 0.000 2.457 78 S HA 0.301 4.769 4.470 -0.003 0.000 0.289 78 S C -0.552 173.775 174.600 -0.455 0.000 1.163 78 S CA -1.013 56.936 58.200 -0.418 0.000 1.078 78 S CB 1.212 64.159 63.200 -0.421 0.000 0.987 78 S HN 0.487 nan 8.310 nan 0.000 0.482 79 V N 0.958 120.455 119.914 -0.696 0.000 2.715 79 V HA 0.807 4.925 4.120 -0.003 0.000 0.310 79 V C -1.037 174.749 176.094 -0.513 0.000 1.054 79 V CA -0.964 61.052 62.300 -0.474 0.000 0.928 79 V CB 0.956 32.448 31.823 -0.552 0.000 1.007 79 V HN 0.687 nan 8.190 nan 0.000 0.437 80 F N 1.336 121.228 119.950 -0.098 0.000 2.556 80 F HA 0.854 5.380 4.527 -0.002 0.000 0.327 80 F C 0.293 176.081 175.800 -0.020 0.000 1.059 80 F CA -0.441 57.530 58.000 -0.048 0.000 0.953 80 F CB 2.190 41.158 39.000 -0.053 0.000 1.227 80 F HN 0.863 nan 8.300 nan 0.000 0.478 81 E N 0.438 120.739 120.200 0.168 0.000 2.407 81 E HA 0.522 4.870 4.350 -0.003 0.000 0.279 81 E C -1.908 174.733 176.600 0.069 0.000 1.012 81 E CA -1.070 55.353 56.400 0.038 0.000 0.800 81 E CB 1.859 31.489 29.700 -0.116 0.000 1.276 81 E HN 0.448 nan 8.360 nan 0.000 0.452 82 L N 1.661 122.902 121.223 0.030 0.000 2.426 82 L HA 0.240 4.578 4.340 -0.003 0.000 0.271 82 L C 0.252 177.141 176.870 0.032 0.000 1.169 82 L CA -0.328 54.524 54.840 0.021 0.000 0.836 82 L CB 1.015 43.072 42.059 -0.004 0.000 1.112 82 L HN 0.570 nan 8.230 nan 0.000 0.465 83 S N 0.804 116.514 115.700 0.017 0.000 2.573 83 S HA 0.371 4.840 4.470 -0.003 0.000 0.277 83 S C 0.074 174.685 174.600 0.018 0.000 1.346 83 S CA -0.467 57.745 58.200 0.020 0.000 1.034 83 S CB 0.725 63.922 63.200 -0.006 0.000 0.879 83 S HN 0.771 nan 8.310 nan 0.000 0.528 84 T N -0.424 114.145 114.554 0.025 0.000 2.889 84 T HA 0.364 4.712 4.350 -0.003 0.000 0.315 84 T C 0.254 174.912 174.700 -0.070 0.000 1.291 84 T CA -0.989 61.095 62.100 -0.026 0.000 1.028 84 T CB 1.331 70.230 68.868 0.053 0.000 1.235 84 T HN 0.441 nan 8.240 nan 0.000 0.491 85 Q N -0.291 119.380 119.800 -0.215 0.000 2.167 85 Q HA -0.039 4.299 4.340 -0.003 0.000 0.202 85 Q C 0.149 176.087 176.000 -0.103 0.000 0.970 85 Q CA 0.845 56.539 55.803 -0.181 0.000 0.855 85 Q CB -0.181 28.417 28.738 -0.233 0.000 0.911 85 Q HN 0.628 nan 8.270 nan 0.000 0.438 86 H N 1.246 120.369 119.070 0.087 0.000 3.253 86 H HA 0.002 4.554 4.556 -0.006 0.000 0.250 86 H C -0.353 175.080 175.328 0.175 0.000 1.051 86 H CA 0.136 56.251 56.048 0.111 0.000 1.458 86 H CB -0.709 29.098 29.762 0.076 0.000 1.549 86 H HN 0.217 nan 8.280 nan 0.000 0.506 87 H N 5.119 124.283 119.070 0.157 0.000 2.886 87 H HA 0.060 4.617 4.556 0.002 0.000 0.329 87 H C 0.310 175.696 175.328 0.097 0.000 1.044 87 H CA 0.095 56.181 56.048 0.064 0.000 1.456 87 H CB 0.266 30.037 29.762 0.014 0.000 1.464 87 H HN 0.768 nan 8.280 nan 0.000 0.573 88 H N 2.313 120.960 119.070 -0.706 0.000 2.977 88 H HA 0.419 4.971 4.556 -0.006 0.000 0.350 88 H C -1.100 173.601 175.328 -1.046 0.000 1.238 88 H CA -1.119 54.484 56.048 -0.741 0.000 1.124 88 H CB 1.278 30.774 29.762 -0.443 0.000 1.866 88 H HN 0.555 nan 8.280 nan 0.000 0.550 89 D N -0.221 119.548 120.400 -1.050 0.000 2.525 89 D HA 0.348 4.986 4.640 -0.003 0.000 0.249 89 D C -0.727 174.859 176.300 -1.190 0.000 1.072 89 D CA -0.386 52.913 54.000 -1.168 0.000 1.067 89 D CB 1.695 41.816 40.800 -1.133 0.000 1.282 89 D HN 0.555 nan 8.370 nan 0.000 0.587 90 H N -0.551 118.239 119.070 -0.467 0.000 2.667 90 H HA 0.515 5.071 4.556 -0.001 0.000 0.353 90 H C -1.023 174.335 175.328 0.049 0.000 1.072 90 H CA -0.754 55.215 56.048 -0.131 0.000 1.214 90 H CB 1.938 31.643 29.762 -0.095 0.000 1.600 90 H HN 0.036 nan 8.280 nan 0.000 0.527 91 L N 3.472 124.815 121.223 0.201 0.000 2.313 91 L HA 0.638 4.976 4.340 -0.003 0.000 0.283 91 L C -1.380 175.460 176.870 -0.049 0.000 1.013 91 L CA -0.601 54.269 54.840 0.049 0.000 0.816 91 L CB 1.255 43.339 42.059 0.041 0.000 1.236 91 L HN 0.513 nan 8.230 nan 0.000 0.419 92 V N 4.262 124.080 119.914 -0.159 0.000 2.487 92 V HA 0.373 4.491 4.120 -0.003 0.000 0.298 92 V C -0.339 175.756 176.094 0.003 0.000 1.028 92 V CA -0.701 61.531 62.300 -0.114 0.000 0.860 92 V CB 1.531 33.151 31.823 -0.339 0.000 0.991 92 V HN 0.879 nan 8.190 nan 0.000 0.427 93 c N 5.336 123.962 118.600 0.043 0.000 2.514 93 c HA 0.317 4.885 4.570 -0.003 0.000 0.392 93 c C 1.777 175.918 174.090 0.085 0.000 1.294 93 c CA -0.481 55.882 56.329 0.057 0.000 1.957 93 c CB -0.121 42.417 42.510 0.047 0.000 2.541 93 c HN 0.859 nan 8.230 nan 0.000 0.569 94 L N 2.506 123.777 121.223 0.079 0.000 2.627 94 L HA 0.045 4.384 4.340 -0.003 0.000 0.233 94 L C 1.066 177.970 176.870 0.057 0.000 1.144 94 L CA 0.912 55.796 54.840 0.075 0.000 0.892 94 L CB -0.346 41.746 42.059 0.056 0.000 1.039 94 L HN 0.825 nan 8.230 nan 0.000 0.442 95 D N -3.724 116.709 120.400 0.055 0.000 2.345 95 D HA -0.005 4.633 4.640 -0.003 0.000 0.290 95 D C 1.288 177.615 176.300 0.046 0.000 1.107 95 D CA 0.056 54.083 54.000 0.044 0.000 0.836 95 D CB -0.246 40.573 40.800 0.033 0.000 1.406 95 D HN 0.125 nan 8.370 nan 0.000 0.532 96 C N 0.830 120.160 119.300 0.051 0.000 3.183 96 C HA 0.660 5.119 4.460 -0.003 0.000 0.285 96 C C 1.652 176.679 174.990 0.062 0.000 1.313 96 C CA 0.038 59.085 59.018 0.049 0.000 1.711 96 C CB -0.281 27.484 27.740 0.041 0.000 2.135 96 C HN 0.586 nan 8.230 nan 0.000 0.651 97 G N 2.332 111.180 108.800 0.080 0.000 2.323 97 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.292 97 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.292 97 G C -0.374 174.588 174.900 0.104 0.000 1.040 97 G CA 0.899 46.061 45.100 0.102 0.000 0.942 97 G HN 0.632 nan 8.290 nan 0.000 0.506 98 E N -0.494 119.762 120.200 0.092 0.000 2.158 98 E HA 0.613 4.961 4.350 -0.003 0.000 0.271 98 E C -0.330 176.313 176.600 0.071 0.000 0.911 98 E CA -0.809 55.637 56.400 0.076 0.000 0.767 98 E CB 1.824 31.556 29.700 0.053 0.000 1.120 98 E HN 0.329 nan 8.360 nan 0.000 0.405 99 V N 6.089 126.034 119.914 0.052 0.000 2.350 99 V HA 0.407 4.525 4.120 -0.003 0.000 0.285 99 V C -0.278 175.791 176.094 -0.042 0.000 1.014 99 V CA -0.703 61.590 62.300 -0.011 0.000 0.831 99 V CB 0.850 32.592 31.823 -0.136 0.000 1.000 99 V HN 0.654 nan 8.190 nan 0.000 0.433 100 I N 4.161 124.734 120.570 0.005 0.000 2.365 100 I HA 0.317 4.485 4.170 -0.003 0.000 0.291 100 I C 0.604 176.760 176.117 0.065 0.000 1.004 100 I CA 0.108 61.428 61.300 0.034 0.000 1.311 100 I CB 1.030 39.057 38.000 0.046 0.000 1.401 100 I HN 0.590 nan 8.210 nan 0.000 0.491 101 E N 6.389 126.606 120.200 0.028 0.000 2.301 101 E HA 0.563 4.911 4.350 -0.003 0.000 0.275 101 E C -1.061 175.591 176.600 0.086 0.000 1.030 101 E CA -0.418 55.965 56.400 -0.028 0.000 0.852 101 E CB 1.326 30.913 29.700 -0.188 0.000 1.060 101 E HN 0.453 nan 8.360 nan 0.000 0.401 102 F N -1.182 118.712 119.950 -0.093 0.000 2.662 102 F HA 0.640 5.159 4.527 -0.012 0.000 0.312 102 F C -0.744 175.039 175.800 -0.028 0.000 1.113 102 F CA -1.125 56.841 58.000 -0.056 0.000 0.951 102 F CB 1.884 40.852 39.000 -0.053 0.000 1.344 102 F HN 0.239 nan 8.300 nan 0.000 0.462 103 S N 1.412 117.187 115.700 0.125 0.000 2.461 103 S HA 0.253 4.721 4.470 -0.003 0.000 0.216 103 S C -1.881 172.832 174.600 0.188 0.000 1.201 103 S CA -0.437 57.813 58.200 0.083 0.000 1.171 103 S CB -0.041 63.210 63.200 0.085 0.000 1.169 103 S HN 0.841 nan 8.310 nan 0.000 0.456 104 D N 2.475 123.039 120.400 0.273 0.000 2.277 104 D HA 0.289 4.927 4.640 -0.003 0.000 0.249 104 D C 0.960 177.330 176.300 0.117 0.000 1.134 104 D CA -0.223 53.896 54.000 0.198 0.000 0.863 104 D CB 0.988 41.924 40.800 0.227 0.000 1.143 104 D HN 0.410 nan 8.370 nan 0.000 0.458 105 D N 2.736 123.182 120.400 0.076 0.000 2.144 105 D HA -0.124 4.514 4.640 -0.003 0.000 0.200 105 D C 1.999 178.316 176.300 0.030 0.000 0.978 105 D CA 0.833 54.860 54.000 0.045 0.000 0.833 105 D CB 0.154 40.974 40.800 0.033 0.000 0.961 105 D HN 0.254 nan 8.370 nan 0.000 0.470 106 V N 1.570 121.503 119.914 0.032 0.000 2.307 106 V HA -0.199 3.919 4.120 -0.003 0.000 0.245 106 V C 2.609 178.712 176.094 0.015 0.000 1.045 106 V CA 1.038 63.349 62.300 0.018 0.000 1.024 106 V CB -0.374 31.458 31.823 0.015 0.000 0.651 106 V HN 0.131 nan 8.190 nan 0.000 0.449 107 I N -0.209 120.382 120.570 0.034 0.000 2.127 107 I HA -0.218 3.950 4.170 -0.003 0.000 0.241 107 I C 2.717 178.820 176.117 -0.024 0.000 1.075 107 I CA 1.421 62.737 61.300 0.027 0.000 1.334 107 I CB -0.503 37.551 38.000 0.090 0.000 1.040 107 I HN 0.294 nan 8.210 nan 0.000 0.405 108 E N 0.429 120.619 120.200 -0.015 0.000 2.070 108 E HA -0.315 4.034 4.350 -0.003 0.000 0.197 108 E C 2.019 178.574 176.600 -0.076 0.000 1.004 108 E CA 1.573 57.929 56.400 -0.073 0.000 0.805 108 E CB -0.466 29.219 29.700 -0.025 0.000 0.744 108 E HN 0.455 nan 8.360 nan 0.000 0.451 109 Q N 0.706 120.485 119.800 -0.036 0.000 2.084 109 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 109 Q C 2.025 178.006 176.000 -0.032 0.000 0.978 109 Q CA 1.412 57.197 55.803 -0.030 0.000 0.844 109 Q CB -0.013 28.716 28.738 -0.014 0.000 0.898 109 Q HN 0.001 nan 8.270 nan 0.000 0.426 110 R N 0.275 120.758 120.500 -0.028 0.000 2.091 110 R HA -0.125 4.213 4.340 -0.003 0.000 0.238 110 R C 2.253 178.537 176.300 -0.026 0.000 1.136 110 R CA 1.747 57.835 56.100 -0.020 0.000 0.959 110 R CB -0.655 29.640 30.300 -0.009 0.000 0.856 110 R HN 0.571 nan 8.270 nan 0.000 0.437 111 Q N 0.615 120.379 119.800 -0.060 0.000 2.077 111 Q HA -0.159 4.179 4.340 -0.003 0.000 0.206 111 Q C 2.015 177.989 176.000 -0.044 0.000 0.989 111 Q CA 1.483 57.239 55.803 -0.079 0.000 0.853 111 Q CB -0.134 28.478 28.738 -0.209 0.000 0.907 111 Q HN 0.285 nan 8.270 nan 0.000 0.418 112 K N 0.811 121.181 120.400 -0.049 0.000 2.103 112 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 112 K C 1.851 178.447 176.600 -0.007 0.000 1.048 112 K CA 1.311 57.583 56.287 -0.025 0.000 0.930 112 K CB -0.090 32.393 32.500 -0.028 0.000 0.716 112 K HN 0.377 nan 8.250 nan 0.000 0.444 113 E N 0.460 120.654 120.200 -0.010 0.000 2.112 113 E HA -0.035 4.313 4.350 -0.003 0.000 0.190 113 E C 2.123 178.722 176.600 -0.001 0.000 0.979 113 E CA 0.421 56.815 56.400 -0.010 0.000 0.814 113 E CB -0.032 29.659 29.700 -0.016 0.000 0.762 113 E HN 0.195 nan 8.360 nan 0.000 0.460 114 I N 1.286 121.872 120.570 0.027 0.000 2.252 114 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 114 I C 2.502 178.714 176.117 0.159 0.000 1.102 114 I CA 0.943 62.297 61.300 0.090 0.000 1.385 114 I CB -0.233 37.841 38.000 0.122 0.000 1.064 114 I HN 0.056 nan 8.210 nan 0.000 0.414 115 A N 0.608 123.490 122.820 0.103 0.000 1.917 115 A HA -0.251 4.067 4.320 -0.003 0.000 0.219 115 A C 2.426 180.069 177.584 0.099 0.000 1.182 115 A CA 2.270 54.371 52.037 0.106 0.000 0.633 115 A CB -0.895 18.137 19.000 0.053 0.000 0.819 115 A HN 0.457 nan 8.150 nan 0.000 0.448 116 A N -0.972 121.876 122.820 0.045 0.000 2.081 116 A HA 0.069 4.387 4.320 -0.003 0.000 0.214 116 A C 1.988 179.554 177.584 -0.031 0.000 1.158 116 A CA 1.421 53.466 52.037 0.014 0.000 0.724 116 A CB -0.312 18.687 19.000 -0.002 0.000 0.826 116 A HN 0.567 nan 8.150 nan 0.000 0.463 117 K N -1.113 119.236 120.400 -0.086 0.000 2.063 117 K HA -0.132 4.186 4.320 -0.003 0.000 0.208 117 K C -0.233 176.114 176.600 -0.421 0.000 1.048 117 K CA 1.002 57.127 56.287 -0.271 0.000 0.928 117 K CB -0.252 32.025 32.500 -0.371 0.000 0.713 117 K HN 0.494 nan 8.250 nan 0.000 0.442 118 Y N 0.382 120.683 120.300 0.001 0.000 2.374 118 Y HA 0.191 4.738 4.550 -0.006 0.000 0.322 118 Y C 0.126 176.028 175.900 0.003 0.000 1.275 118 Y CA -1.091 57.011 58.100 0.003 0.000 1.307 118 Y CB 0.576 39.039 38.460 0.005 0.000 1.282 118 Y HN -0.088 nan 8.280 nan 0.000 0.509 119 N N 0.648 119.435 118.700 0.146 0.000 3.254 119 N HA 0.238 4.976 4.740 -0.003 0.000 0.308 119 N C -1.599 173.958 175.510 0.077 0.000 1.281 119 N CA 0.049 53.147 53.050 0.079 0.000 1.212 119 N CB -0.041 38.478 38.487 0.053 0.000 1.478 119 N HN 0.244 nan 8.380 nan 0.000 0.548 120 V N 0.812 120.779 119.914 0.089 0.000 2.448 120 V HA 0.267 4.385 4.120 -0.003 0.000 0.295 120 V C 0.049 176.173 176.094 0.051 0.000 1.025 120 V CA -0.933 61.408 62.300 0.069 0.000 0.859 120 V CB 1.961 33.832 31.823 0.080 0.000 0.988 120 V HN 0.318 nan 8.190 nan 0.000 0.431 121 Q N 3.835 123.657 119.800 0.037 0.000 2.361 121 Q HA 0.339 4.677 4.340 -0.003 0.000 0.250 121 Q C -0.777 175.241 176.000 0.030 0.000 1.023 121 Q CA -0.763 55.056 55.803 0.028 0.000 0.915 121 Q CB 1.158 29.909 28.738 0.022 0.000 1.238 121 Q HN 0.672 nan 8.270 nan 0.000 0.451 122 L N 4.688 125.929 121.223 0.029 0.000 2.462 122 L HA 0.058 4.396 4.340 -0.003 0.000 0.272 122 L C 1.035 177.925 176.870 0.033 0.000 1.166 122 L CA 1.194 56.054 54.840 0.034 0.000 0.880 122 L CB 1.011 43.087 42.059 0.027 0.000 1.142 122 L HN 0.823 nan 8.230 nan 0.000 0.473 123 T N 0.504 115.083 114.554 0.041 0.000 2.964 123 T HA 0.337 4.685 4.350 -0.003 0.000 0.250 123 T C 0.502 175.227 174.700 0.041 0.000 0.982 123 T CA -0.047 62.073 62.100 0.033 0.000 0.959 123 T CB -0.008 68.876 68.868 0.026 0.000 1.141 123 T HN 0.511 nan 8.240 nan 0.000 0.494 124 N N 0.944 119.684 118.700 0.067 0.000 3.127 124 N HA 0.318 5.056 4.740 -0.003 0.000 0.239 124 N C -1.922 173.674 175.510 0.144 0.000 1.407 124 N CA -0.524 52.568 53.050 0.070 0.000 0.891 124 N CB 1.713 40.218 38.487 0.029 0.000 1.447 124 N HN 0.539 nan 8.380 nan 0.000 0.507 125 H N -1.838 117.254 119.070 0.038 0.000 2.990 125 H HA 0.780 5.339 4.556 0.004 0.000 0.343 125 H C -1.598 173.768 175.328 0.063 0.000 1.270 125 H CA -0.720 55.355 56.048 0.046 0.000 1.118 125 H CB 1.151 30.930 29.762 0.028 0.000 1.861 125 H HN 0.551 nan 8.280 nan 0.000 0.544 126 S N 1.200 116.953 115.700 0.088 0.000 2.548 126 S HA 0.532 5.000 4.470 -0.003 0.000 0.276 126 S C -1.440 173.134 174.600 -0.043 0.000 1.129 126 S CA -0.893 57.276 58.200 -0.050 0.000 0.931 126 S CB 2.094 65.336 63.200 0.070 0.000 1.068 126 S HN 0.669 nan 8.310 nan 0.000 0.480 127 L N 2.564 123.615 121.223 -0.288 0.000 2.406 127 L HA 0.741 5.079 4.340 -0.003 0.000 0.272 127 L C -2.329 174.245 176.870 -0.494 0.000 0.980 127 L CA -0.429 54.291 54.840 -0.199 0.000 0.831 127 L CB 1.246 43.313 42.059 0.013 0.000 1.253 127 L HN 0.827 nan 8.230 nan 0.000 0.406 128 Y N 5.438 125.728 120.300 -0.018 0.000 2.338 128 Y HA 0.615 5.167 4.550 0.003 0.000 0.333 128 Y C -0.702 174.961 175.900 -0.396 0.000 0.968 128 Y CA -0.739 57.186 58.100 -0.292 0.000 1.123 128 Y CB 1.784 39.975 38.460 -0.448 0.000 1.165 128 Y HN 0.413 nan 8.280 nan 0.000 0.452 129 L N 4.788 125.856 121.223 -0.259 0.000 2.296 129 L HA 0.526 4.864 4.340 -0.003 0.000 0.286 129 L C -1.186 175.449 176.870 -0.393 0.000 1.023 129 L CA -0.918 53.802 54.840 -0.201 0.000 0.812 129 L CB 0.902 42.921 42.059 -0.066 0.000 1.223 129 L HN 0.556 nan 8.230 nan 0.000 0.421 130 Y N 1.141 121.431 120.300 -0.017 0.000 2.393 130 Y HA 0.802 5.351 4.550 -0.001 0.000 0.341 130 Y C 0.651 176.532 175.900 -0.031 0.000 0.988 130 Y CA -0.719 57.351 58.100 -0.050 0.000 1.078 130 Y CB 2.328 40.746 38.460 -0.069 0.000 1.203 130 Y HN 0.620 nan 8.280 nan 0.000 0.453 131 G N 1.776 110.643 108.800 0.111 0.000 2.608 131 G HA2 0.427 4.385 3.960 -0.003 0.000 0.291 131 G HA3 0.427 4.385 3.960 -0.003 0.000 0.291 131 G C -1.819 173.109 174.900 0.046 0.000 1.425 131 G CA -1.269 43.867 45.100 0.060 0.000 0.787 131 G HN 0.213 nan 8.290 nan 0.000 0.484 132 K N -0.121 120.297 120.400 0.030 0.000 2.297 132 K HA 0.479 4.797 4.320 -0.003 0.000 0.286 132 K C -0.337 176.274 176.600 0.017 0.000 1.053 132 K CA -0.160 56.142 56.287 0.024 0.000 0.940 132 K CB 1.133 33.644 32.500 0.018 0.000 1.019 132 K HN 0.488 nan 8.250 nan 0.000 0.475 133 c N 0.000 118.612 118.600 0.020 0.000 2.653 133 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 133 c CA 0.000 56.338 56.329 0.015 0.000 1.963 133 c CB 0.000 42.521 42.510 0.018 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568