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 1y7c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDA DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 H N 2.899 121.946 119.070 -0.039 0.000 2.508 2 H HA 0.431 4.985 4.556 -0.003 0.000 0.224 2 H C -1.384 173.917 175.328 -0.045 0.000 1.723 2 H CA -0.492 55.534 56.048 -0.037 0.000 1.251 2 H CB 0.553 30.299 29.762 -0.027 0.000 1.627 2 H HN 0.434 nan 8.280 nan 0.000 0.543 3 L N 4.002 125.098 121.223 -0.212 0.000 2.278 3 L HA 0.079 4.417 4.340 -0.003 0.000 0.287 3 L C 0.999 177.673 176.870 -0.325 0.000 1.072 3 L CA -0.097 54.593 54.840 -0.250 0.000 0.819 3 L CB 1.324 43.279 42.059 -0.174 0.000 1.176 3 L HN 0.539 nan 8.230 nan 0.000 0.435 4 T N 1.776 116.105 114.554 -0.376 0.000 2.898 4 T HA 0.231 4.579 4.350 -0.003 0.000 0.301 4 T C -1.683 172.912 174.700 -0.174 0.000 1.049 4 T CA -1.343 60.582 62.100 -0.290 0.000 1.095 4 T CB 0.913 69.643 68.868 -0.231 0.000 0.976 4 T HN 0.404 nan 8.240 nan 0.000 0.539 5 P HA -0.216 nan 4.420 nan 0.000 0.217 5 P C 1.642 178.890 177.300 -0.087 0.000 1.158 5 P CA 1.493 64.536 63.100 -0.094 0.000 0.887 5 P CB 0.010 31.668 31.700 -0.069 0.000 0.792 6 E N -0.097 120.055 120.200 -0.081 0.000 2.268 6 E HA -0.182 4.166 4.350 -0.003 0.000 0.195 6 E C 1.692 178.243 176.600 -0.081 0.000 0.995 6 E CA 1.089 57.449 56.400 -0.068 0.000 0.836 6 E CB -0.826 28.841 29.700 -0.054 0.000 0.763 6 E HN 0.445 nan 8.360 nan 0.000 0.491 7 E N 1.155 121.291 120.200 -0.107 0.000 2.112 7 E HA -0.101 4.247 4.350 -0.003 0.000 0.190 7 E C 2.037 178.551 176.600 -0.142 0.000 0.979 7 E CA 0.740 57.066 56.400 -0.123 0.000 0.814 7 E CB 0.012 29.625 29.700 -0.145 0.000 0.762 7 E HN 0.121 nan 8.360 nan 0.000 0.460 8 K N 0.891 121.208 120.400 -0.138 0.000 2.148 8 K HA -0.111 4.207 4.320 -0.003 0.000 0.204 8 K C 2.282 178.816 176.600 -0.110 0.000 1.050 8 K CA 1.344 57.546 56.287 -0.141 0.000 0.942 8 K CB -0.034 32.390 32.500 -0.127 0.000 0.724 8 K HN -0.004 nan 8.250 nan 0.000 0.446 9 S N -0.212 115.439 115.700 -0.082 0.000 2.387 9 S HA -0.040 4.428 4.470 -0.003 0.000 0.226 9 S C 2.061 176.641 174.600 -0.034 0.000 1.026 9 S CA 0.920 59.090 58.200 -0.051 0.000 0.972 9 S CB -0.229 62.946 63.200 -0.041 0.000 0.814 9 S HN 0.383 nan 8.310 nan 0.000 0.477 10 A N 1.032 123.825 122.820 -0.046 0.000 1.930 10 A HA 0.108 4.427 4.320 -0.003 0.000 0.217 10 A C 2.374 179.959 177.584 0.002 0.000 1.175 10 A CA 1.552 53.577 52.037 -0.022 0.000 0.627 10 A CB -1.019 17.958 19.000 -0.039 0.000 0.815 10 A HN 0.466 nan 8.150 nan 0.000 0.443 11 V N -0.466 119.385 119.914 -0.106 0.000 2.295 11 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 11 V C 2.761 178.876 176.094 0.035 0.000 1.049 11 V CA 2.522 64.676 62.300 -0.243 0.000 1.024 11 V CB -1.147 30.376 31.823 -0.499 0.000 0.648 11 V HN 0.582 nan 8.190 nan 0.000 0.447 12 T N 0.167 114.721 114.554 0.001 0.000 2.777 12 T HA -0.110 4.238 4.350 -0.003 0.000 0.266 12 T C 2.044 176.821 174.700 0.128 0.000 1.040 12 T CA 1.524 63.667 62.100 0.073 0.000 1.141 12 T CB -0.391 68.471 68.868 -0.010 0.000 0.868 12 T HN 0.553 nan 8.240 nan 0.000 0.444 13 A N 1.019 123.889 122.820 0.083 0.000 1.877 13 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 13 A C 2.244 179.881 177.584 0.089 0.000 1.186 13 A CA 1.364 53.444 52.037 0.072 0.000 0.620 13 A CB -0.797 18.227 19.000 0.040 0.000 0.822 13 A HN 0.430 nan 8.150 nan 0.000 0.443 14 L N -1.667 119.622 121.223 0.110 0.000 2.109 14 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 14 L C 2.242 179.173 176.870 0.102 0.000 1.086 14 L CA 1.292 56.134 54.840 0.003 0.000 0.760 14 L CB -0.364 41.672 42.059 -0.038 0.000 0.910 14 L HN 0.680 nan 8.230 nan 0.000 0.437 15 W N 0.384 121.751 121.300 0.113 0.000 2.468 15 W HA -0.117 4.541 4.660 -0.004 0.000 0.262 15 W C 1.788 178.379 176.519 0.119 0.000 1.241 15 W CA 0.962 58.404 57.345 0.161 0.000 1.232 15 W CB -0.169 29.418 29.460 0.212 0.000 1.124 15 W HN 0.395 nan 8.180 nan 0.000 0.597 16 G N 0.678 109.589 108.800 0.184 0.000 2.432 16 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.219 16 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.219 16 G C 1.526 176.456 174.900 0.049 0.000 1.135 16 G CA 0.647 45.810 45.100 0.104 0.000 0.767 16 G HN 0.239 nan 8.290 nan 0.000 0.550 17 K N -0.173 120.270 120.400 0.071 0.000 2.400 17 K HA 0.184 4.502 4.320 -0.003 0.000 0.194 17 K C 0.339 177.029 176.600 0.152 0.000 1.033 17 K CA -0.242 56.141 56.287 0.161 0.000 1.021 17 K CB 0.586 33.303 32.500 0.361 0.000 0.808 17 K HN 0.146 nan 8.250 nan 0.000 0.505 18 V N 2.905 122.803 119.914 -0.026 0.000 2.686 18 V HA -0.002 4.116 4.120 -0.003 0.000 0.295 18 V C 0.185 176.141 176.094 -0.230 0.000 1.055 18 V CA -0.653 61.525 62.300 -0.204 0.000 1.050 18 V CB 1.002 32.383 31.823 -0.738 0.000 0.984 18 V HN 0.226 nan 8.190 nan 0.000 0.482 19 N N 3.898 122.495 118.700 -0.171 0.000 2.678 19 N HA 0.090 4.828 4.740 -0.003 0.000 0.231 19 N C 0.685 176.118 175.510 -0.129 0.000 1.038 19 N CA -0.044 52.937 53.050 -0.114 0.000 0.932 19 N CB 1.333 39.782 38.487 -0.063 0.000 1.176 19 N HN 0.508 nan 8.380 nan 0.000 0.511 20 V N 2.293 122.130 119.914 -0.128 0.000 2.546 20 V HA -0.198 3.920 4.120 -0.003 0.000 0.254 20 V C 1.207 177.290 176.094 -0.018 0.000 1.076 20 V CA 1.961 64.222 62.300 -0.064 0.000 1.087 20 V CB -0.247 31.605 31.823 0.049 0.000 0.674 20 V HN 0.483 nan 8.190 nan 0.000 0.470 21 D N 0.083 120.475 120.400 -0.015 0.000 2.084 21 D HA -0.214 4.424 4.640 -0.003 0.000 0.194 21 D C 2.028 178.320 176.300 -0.013 0.000 0.990 21 D CA 2.080 56.077 54.000 -0.004 0.000 0.826 21 D CB -0.102 40.696 40.800 -0.005 0.000 0.971 21 D HN 0.789 nan 8.370 nan 0.000 0.453 22 E N 0.593 120.780 120.200 -0.022 0.000 2.007 22 E HA -0.136 4.213 4.350 -0.003 0.000 0.194 22 E C 2.258 178.841 176.600 -0.027 0.000 0.999 22 E CA 0.841 57.236 56.400 -0.008 0.000 0.811 22 E CB 0.061 29.766 29.700 0.009 0.000 0.762 22 E HN -0.076 nan 8.360 nan 0.000 0.450 23 V N 0.823 120.679 119.914 -0.098 0.000 2.392 23 V HA -0.237 3.881 4.120 -0.003 0.000 0.249 23 V C 2.340 178.374 176.094 -0.099 0.000 1.059 23 V CA 1.958 64.147 62.300 -0.185 0.000 1.051 23 V CB -0.995 30.651 31.823 -0.294 0.000 0.658 23 V HN 0.562 nan 8.190 nan 0.000 0.455 24 G N -0.064 108.705 108.800 -0.050 0.000 2.446 24 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.217 24 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.217 24 G C 1.613 176.501 174.900 -0.021 0.000 1.168 24 G CA 0.970 46.057 45.100 -0.021 0.000 0.771 24 G HN 0.590 nan 8.290 nan 0.000 0.551 25 G N 0.000 108.791 108.800 -0.016 0.000 2.402 25 G HA2 -0.085 3.874 3.960 -0.003 0.000 0.216 25 G HA3 -0.085 3.874 3.960 -0.003 0.000 0.216 25 G C 1.626 176.519 174.900 -0.011 0.000 1.162 25 G CA 0.930 46.025 45.100 -0.008 0.000 0.777 25 G HN 0.429 nan 8.290 nan 0.000 0.539 26 E N 0.439 120.632 120.200 -0.012 0.000 2.072 26 E HA -0.040 4.309 4.350 -0.003 0.000 0.191 26 E C 2.942 179.525 176.600 -0.029 0.000 0.985 26 E CA 0.853 57.249 56.400 -0.006 0.000 0.801 26 E CB -0.104 29.616 29.700 0.032 0.000 0.750 26 E HN 0.360 nan 8.360 nan 0.000 0.452 27 A N 1.103 123.896 122.820 -0.046 0.000 1.873 27 A HA -0.143 4.175 4.320 -0.003 0.000 0.215 27 A C 2.169 179.740 177.584 -0.021 0.000 1.186 27 A CA 0.948 52.958 52.037 -0.046 0.000 0.616 27 A CB -0.544 18.414 19.000 -0.072 0.000 0.823 27 A HN 0.232 nan 8.150 nan 0.000 0.442 28 L N -0.115 121.099 121.223 -0.014 0.000 2.056 28 L HA 0.042 4.381 4.340 -0.003 0.000 0.207 28 L C 2.411 179.267 176.870 -0.023 0.000 1.078 28 L CA 2.111 56.948 54.840 -0.005 0.000 0.749 28 L CB -0.805 41.257 42.059 0.005 0.000 0.901 28 L HN 0.311 nan 8.230 nan 0.000 0.433 29 G N -0.825 107.960 108.800 -0.025 0.000 2.433 29 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.216 29 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.216 29 G C 1.723 176.599 174.900 -0.040 0.000 1.186 29 G CA 0.713 45.796 45.100 -0.029 0.000 0.779 29 G HN 0.340 nan 8.290 nan 0.000 0.543 30 R N -0.463 120.010 120.500 -0.045 0.000 2.139 30 R HA -0.057 4.281 4.340 -0.003 0.000 0.243 30 R C 2.535 178.794 176.300 -0.067 0.000 1.145 30 R CA 1.221 57.280 56.100 -0.068 0.000 0.976 30 R CB -0.475 29.783 30.300 -0.070 0.000 0.866 30 R HN 0.405 nan 8.270 nan 0.000 0.449 31 L N 1.031 122.248 121.223 -0.010 0.000 2.017 31 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 31 L C 1.938 178.805 176.870 -0.004 0.000 1.073 31 L CA 1.639 56.511 54.840 0.054 0.000 0.745 31 L CB -0.202 41.910 42.059 0.089 0.000 0.894 31 L HN 0.117 nan 8.230 nan 0.000 0.432 32 L N -1.669 119.544 121.223 -0.018 0.000 2.275 32 L HA -0.131 4.207 4.340 -0.003 0.000 0.215 32 L C 2.200 179.027 176.870 -0.072 0.000 1.119 32 L CA 0.458 55.285 54.840 -0.021 0.000 0.790 32 L CB -0.616 41.444 42.059 0.001 0.000 0.919 32 L HN 0.176 nan 8.230 nan 0.000 0.443 33 V N -0.982 118.870 119.914 -0.104 0.000 2.341 33 V HA -0.122 3.996 4.120 -0.003 0.000 0.240 33 V C 2.347 178.307 176.094 -0.223 0.000 1.035 33 V CA 1.026 63.250 62.300 -0.126 0.000 1.033 33 V CB 0.146 31.908 31.823 -0.102 0.000 0.678 33 V HN 0.122 nan 8.190 nan 0.000 0.464 34 V N -1.038 118.663 119.914 -0.355 0.000 2.427 34 V HA -0.168 3.950 4.120 -0.003 0.000 0.248 34 V C 0.887 176.419 176.094 -0.936 0.000 1.051 34 V CA 1.528 63.426 62.300 -0.670 0.000 1.048 34 V CB -0.752 30.580 31.823 -0.818 0.000 0.666 34 V HN 0.648 nan 8.190 nan 0.000 0.456 35 Y N 0.069 120.115 120.300 -0.424 0.000 2.658 35 Y HA 0.406 4.954 4.550 -0.004 0.000 0.362 35 Y C -1.706 173.710 175.900 -0.808 0.000 1.017 35 Y CA -2.978 54.506 58.100 -1.027 0.000 1.134 35 Y CB 0.190 37.900 38.460 -1.250 0.000 1.144 35 Y HN 0.128 nan 8.280 nan 0.000 0.655 36 P HA -0.208 nan 4.420 nan 0.000 0.220 36 P C 1.076 178.390 177.300 0.023 0.000 1.144 36 P CA 1.639 64.699 63.100 -0.067 0.000 0.800 36 P CB -0.056 31.668 31.700 0.039 0.000 0.772 37 W N 0.888 122.236 121.300 0.079 0.000 2.425 37 W HA -0.069 4.589 4.660 -0.004 0.000 0.277 37 W C 1.732 178.253 176.519 0.004 0.000 1.231 37 W CA 1.496 58.852 57.345 0.020 0.000 1.248 37 W CB -2.445 27.023 29.460 0.015 0.000 1.117 37 W HN -0.054 nan 8.180 nan 0.000 0.568 38 T N -1.237 113.217 114.554 -0.165 0.000 3.098 38 T HA -0.153 4.195 4.350 -0.003 0.000 0.266 38 T C 1.446 176.238 174.700 0.153 0.000 1.145 38 T CA 1.367 63.499 62.100 0.054 0.000 1.092 38 T CB -0.546 68.348 68.868 0.044 0.000 0.908 38 T HN 0.478 nan 8.240 nan 0.000 0.526 39 Q N 0.936 120.785 119.800 0.081 0.000 2.500 39 Q HA -0.025 4.313 4.340 -0.003 0.000 0.213 39 Q C 2.438 178.411 176.000 -0.044 0.000 0.974 39 Q CA 0.672 56.554 55.803 0.131 0.000 0.918 39 Q CB -0.251 28.535 28.738 0.081 0.000 0.980 39 Q HN 0.771 nan 8.270 nan 0.000 0.505 40 R N -0.245 120.102 120.500 -0.255 0.000 2.159 40 R HA -0.138 4.200 4.340 -0.003 0.000 0.237 40 R C 1.039 176.960 176.300 -0.633 0.000 1.131 40 R CA 1.419 57.231 56.100 -0.480 0.000 0.982 40 R CB -0.451 29.462 30.300 -0.645 0.000 0.868 40 R HN 0.229 nan 8.270 nan 0.000 0.453 41 F N -0.167 119.499 119.950 -0.473 0.000 2.754 41 F HA 0.234 4.760 4.527 -0.001 0.000 0.297 41 F C 0.600 175.773 175.800 -1.045 0.000 1.122 41 F CA 0.008 57.517 58.000 -0.818 0.000 1.400 41 F CB 0.327 38.617 39.000 -1.184 0.000 1.117 41 F HN -0.125 nan 8.300 nan 0.000 0.587 42 F N 0.470 120.294 119.950 -0.211 0.000 2.908 42 F HA 0.180 4.705 4.527 -0.004 0.000 0.328 42 F C 1.476 177.120 175.800 -0.259 0.000 1.211 42 F CA -0.553 57.124 58.000 -0.539 0.000 1.291 42 F CB -0.408 38.067 39.000 -0.875 0.000 0.962 42 F HN 0.042 nan 8.300 nan 0.000 0.505 43 E N -0.407 119.770 120.200 -0.038 0.000 2.478 43 E HA -0.124 4.224 4.350 -0.003 0.000 0.198 43 E C 1.501 178.157 176.600 0.093 0.000 1.046 43 E CA 1.155 57.571 56.400 0.027 0.000 0.870 43 E CB -0.122 29.574 29.700 -0.006 0.000 0.818 43 E HN 0.418 nan 8.360 nan 0.000 0.527 44 S N -0.401 115.386 115.700 0.146 0.000 2.556 44 S HA 0.132 4.600 4.470 -0.003 0.000 0.216 44 S C 1.273 176.101 174.600 0.379 0.000 0.970 44 S CA -0.554 57.777 58.200 0.219 0.000 0.912 44 S CB -0.624 62.702 63.200 0.210 0.000 0.790 44 S HN 0.331 nan 8.310 nan 0.000 0.504 45 F N 2.336 122.345 119.950 0.097 0.000 2.811 45 F HA 0.312 4.838 4.527 -0.003 0.000 0.301 45 F C 1.921 177.750 175.800 0.048 0.000 1.151 45 F CA 0.030 58.075 58.000 0.075 0.000 1.412 45 F CB 0.088 39.136 39.000 0.080 0.000 1.113 45 F HN 0.574 nan 8.300 nan 0.000 0.579 46 G N 0.884 109.818 108.800 0.223 0.000 2.481 46 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.230 46 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.230 46 G C -0.935 174.033 174.900 0.114 0.000 1.210 46 G CA -0.326 44.850 45.100 0.128 0.000 0.936 46 G HN 0.212 nan 8.290 nan 0.000 0.583 47 D N 0.968 121.417 120.400 0.081 0.000 2.346 47 D HA 0.454 5.092 4.640 -0.003 0.000 0.260 47 D C 1.270 177.610 176.300 0.067 0.000 1.252 47 D CA 0.239 54.276 54.000 0.061 0.000 0.895 47 D CB 0.097 40.921 40.800 0.041 0.000 1.097 47 D HN 0.493 nan 8.370 nan 0.000 0.489 48 L N 3.000 124.261 121.223 0.062 0.000 3.184 48 L HA 0.087 4.425 4.340 -0.003 0.000 0.283 48 L C 1.982 178.873 176.870 0.034 0.000 1.218 48 L CA -0.131 54.742 54.840 0.055 0.000 1.028 48 L CB 0.107 42.210 42.059 0.073 0.000 1.400 48 L HN 0.413 nan 8.230 nan 0.000 0.591 49 S N -0.556 115.162 115.700 0.029 0.000 2.419 49 S HA -0.091 4.377 4.470 -0.003 0.000 0.235 49 S C 1.023 175.630 174.600 0.012 0.000 1.019 49 S CA 1.274 59.486 58.200 0.020 0.000 0.982 49 S CB -0.570 62.641 63.200 0.019 0.000 0.789 49 S HN 0.535 nan 8.310 nan 0.000 0.490 50 T N -4.015 110.544 114.554 0.008 0.000 2.812 50 T HA 0.590 4.938 4.350 -0.003 0.000 0.294 50 T C -2.766 171.930 174.700 -0.007 0.000 1.159 50 T CA -1.599 60.500 62.100 -0.001 0.000 1.008 50 T CB 1.237 70.104 68.868 -0.001 0.000 1.289 50 T HN -0.190 nan 8.240 nan 0.000 0.514 51 P HA -0.062 nan 4.420 nan 0.000 0.215 51 P C 1.064 178.354 177.300 -0.018 0.000 1.157 51 P CA 1.170 64.256 63.100 -0.024 0.000 0.868 51 P CB -0.032 31.648 31.700 -0.033 0.000 0.788 52 D N -0.380 120.012 120.400 -0.013 0.000 2.117 52 D HA -0.121 4.517 4.640 -0.003 0.000 0.197 52 D C 1.952 178.249 176.300 -0.004 0.000 0.987 52 D CA 1.561 55.554 54.000 -0.010 0.000 0.829 52 D CB -0.573 40.221 40.800 -0.010 0.000 0.961 52 D HN 0.088 nan 8.370 nan 0.000 0.460 53 A N 0.786 123.606 122.820 0.001 0.000 2.076 53 A HA -0.099 4.219 4.320 -0.003 0.000 0.220 53 A C 2.455 180.049 177.584 0.016 0.000 1.160 53 A CA 0.991 53.034 52.037 0.010 0.000 0.653 53 A CB -0.336 18.674 19.000 0.016 0.000 0.801 53 A HN 0.135 nan 8.150 nan 0.000 0.455 54 V N -0.678 119.242 119.914 0.011 0.000 2.436 54 V HA -0.126 3.992 4.120 -0.003 0.000 0.240 54 V C 2.480 178.578 176.094 0.006 0.000 1.040 54 V CA 1.461 63.771 62.300 0.016 0.000 1.052 54 V CB -0.458 31.368 31.823 0.005 0.000 0.707 54 V HN 0.455 nan 8.190 nan 0.000 0.469 55 M N 0.689 120.285 119.600 -0.007 0.000 2.267 55 M HA -0.076 4.402 4.480 -0.003 0.000 0.263 55 M C 2.000 178.295 176.300 -0.009 0.000 1.063 55 M CA 1.950 57.243 55.300 -0.011 0.000 1.090 55 M CB -1.569 31.020 32.600 -0.018 0.000 1.392 55 M HN 0.443 nan 8.290 nan 0.000 0.422 56 G N -0.546 108.250 108.800 -0.007 0.000 2.887 56 G HA2 -0.063 3.896 3.960 -0.003 0.000 0.211 56 G HA3 -0.063 3.896 3.960 -0.003 0.000 0.211 56 G C 0.642 175.536 174.900 -0.011 0.000 1.152 56 G CA -0.289 44.806 45.100 -0.009 0.000 0.769 56 G HN 0.384 nan 8.290 nan 0.000 0.541 57 N N 1.903 120.601 118.700 -0.004 0.000 2.414 57 N HA 0.040 4.778 4.740 -0.003 0.000 0.268 57 N C -0.914 174.569 175.510 -0.044 0.000 1.286 57 N CA -1.299 51.744 53.050 -0.011 0.000 0.896 57 N CB 1.884 40.385 38.487 0.025 0.000 1.093 57 N HN 0.020 nan 8.380 nan 0.000 0.480 58 P HA -0.169 nan 4.420 nan 0.000 0.218 58 P C 0.726 177.944 177.300 -0.137 0.000 1.148 58 P CA 1.443 64.498 63.100 -0.076 0.000 0.822 58 P CB 0.431 32.093 31.700 -0.063 0.000 0.784 59 K N -0.403 119.856 120.400 -0.234 0.000 2.057 59 K HA -0.038 4.280 4.320 -0.003 0.000 0.206 59 K C 2.158 178.432 176.600 -0.542 0.000 1.050 59 K CA 0.976 56.944 56.287 -0.531 0.000 0.935 59 K CB -0.551 31.477 32.500 -0.787 0.000 0.715 59 K HN -0.006 nan 8.250 nan 0.000 0.439 60 V N 1.948 121.741 119.914 -0.201 0.000 2.453 60 V HA -0.205 3.913 4.120 -0.003 0.000 0.247 60 V C 2.046 178.150 176.094 0.017 0.000 1.048 60 V CA 1.569 63.894 62.300 0.041 0.000 1.049 60 V CB -0.277 31.587 31.823 0.068 0.000 0.672 60 V HN 0.272 nan 8.190 nan 0.000 0.457 61 K N 0.229 120.612 120.400 -0.029 0.000 2.057 61 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 61 K C 2.286 178.881 176.600 -0.008 0.000 1.050 61 K CA 1.474 57.751 56.287 -0.016 0.000 0.935 61 K CB -0.356 32.129 32.500 -0.026 0.000 0.715 61 K HN 0.466 nan 8.250 nan 0.000 0.439 62 A N 0.862 123.667 122.820 -0.025 0.000 1.898 62 A HA -0.194 4.124 4.320 -0.003 0.000 0.216 62 A C 1.971 179.586 177.584 0.050 0.000 1.181 62 A CA 1.606 53.638 52.037 -0.009 0.000 0.620 62 A CB -0.663 18.305 19.000 -0.053 0.000 0.819 62 A HN 0.319 nan 8.150 nan 0.000 0.442 63 H N -0.451 118.608 119.070 -0.019 0.000 2.357 63 H HA 0.032 4.586 4.556 -0.003 0.000 0.301 63 H C 2.219 177.598 175.328 0.086 0.000 1.082 63 H CA 1.675 57.779 56.048 0.094 0.000 1.342 63 H CB -0.521 29.394 29.762 0.255 0.000 1.389 63 H HN 0.356 nan 8.280 nan 0.000 0.511 64 G N 0.694 109.522 108.800 0.046 0.000 2.469 64 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.220 64 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.220 64 G C 1.678 176.566 174.900 -0.020 0.000 1.136 64 G CA 1.019 46.115 45.100 -0.007 0.000 0.759 64 G HN 0.487 nan 8.290 nan 0.000 0.562 65 K N 0.668 121.065 120.400 -0.006 0.000 2.097 65 K HA -0.038 4.280 4.320 -0.003 0.000 0.205 65 K C 2.326 178.941 176.600 0.025 0.000 1.050 65 K CA 1.414 57.710 56.287 0.015 0.000 0.938 65 K CB -0.246 32.263 32.500 0.016 0.000 0.718 65 K HN 0.304 nan 8.250 nan 0.000 0.442 66 K N 0.634 121.028 120.400 -0.011 0.000 1.973 66 K HA -0.104 4.214 4.320 -0.003 0.000 0.212 66 K C 2.070 178.668 176.600 -0.004 0.000 1.047 66 K CA 1.543 57.822 56.287 -0.013 0.000 0.937 66 K CB -0.136 32.322 32.500 -0.070 0.000 0.721 66 K HN -0.005 nan 8.250 nan 0.000 0.440 67 V N 1.928 121.783 119.914 -0.099 0.000 2.252 67 V HA -0.298 3.820 4.120 -0.003 0.000 0.249 67 V C 2.347 178.512 176.094 0.118 0.000 1.056 67 V CA 1.709 64.005 62.300 -0.007 0.000 1.022 67 V CB -0.347 31.441 31.823 -0.057 0.000 0.641 67 V HN 0.432 nan 8.190 nan 0.000 0.445 68 L N -0.113 121.179 121.223 0.115 0.000 2.291 68 L HA -0.037 4.301 4.340 -0.003 0.000 0.214 68 L C 2.405 179.472 176.870 0.327 0.000 1.120 68 L CA 1.528 56.501 54.840 0.221 0.000 0.799 68 L CB -1.081 41.071 42.059 0.156 0.000 0.925 68 L HN 0.509 nan 8.230 nan 0.000 0.446 69 G N -0.518 108.414 108.800 0.220 0.000 2.414 69 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.215 69 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.215 69 G C 1.739 176.773 174.900 0.225 0.000 1.188 69 G CA 0.732 45.955 45.100 0.204 0.000 0.783 69 G HN 0.461 nan 8.290 nan 0.000 0.537 70 A N 0.361 123.315 122.820 0.225 0.000 1.908 70 A HA 0.013 4.331 4.320 -0.003 0.000 0.218 70 A C 2.207 180.009 177.584 0.363 0.000 1.181 70 A CA 1.645 53.835 52.037 0.255 0.000 0.627 70 A CB -0.597 18.573 19.000 0.283 0.000 0.818 70 A HN 0.438 nan 8.150 nan 0.000 0.445 71 F N 1.649 121.739 119.950 0.233 0.000 2.134 71 F HA -0.187 4.339 4.527 -0.003 0.000 0.299 71 F C 2.544 178.415 175.800 0.118 0.000 1.097 71 F CA 1.941 60.063 58.000 0.204 0.000 1.264 71 F CB -0.087 38.973 39.000 0.100 0.000 1.001 71 F HN 0.257 nan 8.300 nan 0.000 0.479 72 S N 0.088 116.019 115.700 0.384 0.000 2.382 72 S HA -0.203 4.265 4.470 -0.003 0.000 0.228 72 S C 1.441 176.078 174.600 0.061 0.000 1.027 72 S CA 1.379 59.739 58.200 0.267 0.000 0.991 72 S CB -0.576 62.949 63.200 0.541 0.000 0.823 72 S HN 0.419 nan 8.310 nan 0.000 0.469 73 D N 1.834 122.285 120.400 0.084 0.000 2.144 73 D HA -0.013 4.625 4.640 -0.003 0.000 0.199 73 D C 2.191 178.468 176.300 -0.039 0.000 0.984 73 D CA 1.267 55.287 54.000 0.032 0.000 0.834 73 D CB -0.943 39.865 40.800 0.013 0.000 0.955 73 D HN 0.479 nan 8.370 nan 0.000 0.465 74 G N 0.686 109.409 108.800 -0.128 0.000 2.442 74 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.219 74 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.219 74 G C 1.511 176.280 174.900 -0.220 0.000 1.141 74 G CA 0.145 45.128 45.100 -0.195 0.000 0.763 74 G HN 0.267 nan 8.290 nan 0.000 0.554 75 L N 0.520 121.542 121.223 -0.336 0.000 2.456 75 L HA 0.048 4.387 4.340 -0.003 0.000 0.224 75 L C 2.801 179.509 176.870 -0.270 0.000 1.148 75 L CA 0.940 55.550 54.840 -0.383 0.000 0.825 75 L CB -0.269 41.446 42.059 -0.574 0.000 0.937 75 L HN 0.377 nan 8.230 nan 0.000 0.450 76 A N -1.886 120.779 122.820 -0.258 0.000 2.348 76 A HA 0.038 4.356 4.320 -0.003 0.000 0.224 76 A C 0.529 177.679 177.584 -0.724 0.000 1.227 76 A CA 0.048 51.839 52.037 -0.411 0.000 0.885 76 A CB -0.297 18.467 19.000 -0.395 0.000 0.933 76 A HN 0.491 nan 8.150 nan 0.000 0.506 77 H N -1.191 117.784 119.070 -0.160 0.000 2.676 77 H HA 0.286 4.840 4.556 -0.003 0.000 0.238 77 H C 0.621 175.859 175.328 -0.151 0.000 1.276 77 H CA -0.483 55.472 56.048 -0.153 0.000 0.983 77 H CB 0.467 30.118 29.762 -0.185 0.000 2.000 77 H HN 0.169 nan 8.280 nan 0.000 0.584 78 L N 0.639 121.799 121.223 -0.106 0.000 2.349 78 L HA -0.150 4.189 4.340 -0.003 0.000 0.220 78 L C 1.606 178.429 176.870 -0.078 0.000 1.130 78 L CA 1.447 56.218 54.840 -0.114 0.000 0.791 78 L CB -0.290 41.675 42.059 -0.155 0.000 0.918 78 L HN 0.457 nan 8.230 nan 0.000 0.444 79 D N -0.765 119.599 120.400 -0.059 0.000 2.123 79 D HA -0.110 4.528 4.640 -0.003 0.000 0.200 79 D C 0.886 177.163 176.300 -0.037 0.000 0.976 79 D CA 0.873 54.847 54.000 -0.044 0.000 0.831 79 D CB 0.136 40.919 40.800 -0.028 0.000 0.974 79 D HN 0.203 nan 8.370 nan 0.000 0.469 80 N N -0.314 118.368 118.700 -0.030 0.000 2.733 80 N HA 0.138 4.876 4.740 -0.003 0.000 0.271 80 N C 0.346 175.813 175.510 -0.071 0.000 1.720 80 N CA -0.049 52.969 53.050 -0.053 0.000 0.803 80 N CB 0.066 38.522 38.487 -0.053 0.000 1.208 80 N HN -0.039 nan 8.380 nan 0.000 0.498 81 L N 0.517 121.714 121.223 -0.044 0.000 2.056 81 L HA -0.029 4.309 4.340 -0.003 0.000 0.207 81 L C 2.125 179.011 176.870 0.027 0.000 1.078 81 L CA 0.885 55.743 54.840 0.031 0.000 0.749 81 L CB -0.132 41.981 42.059 0.091 0.000 0.901 81 L HN 0.322 nan 8.230 nan 0.000 0.433 82 K N 0.225 120.566 120.400 -0.098 0.000 2.032 82 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 82 K C 2.126 178.607 176.600 -0.198 0.000 1.048 82 K CA 1.612 57.722 56.287 -0.294 0.000 0.927 82 K CB -0.598 31.607 32.500 -0.492 0.000 0.712 82 K HN 0.429 nan 8.250 nan 0.000 0.441 83 G N 0.872 109.585 108.800 -0.144 0.000 2.394 83 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.214 83 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.214 83 G C 1.528 176.343 174.900 -0.140 0.000 1.176 83 G CA 1.150 46.188 45.100 -0.102 0.000 0.786 83 G HN 0.201 nan 8.290 nan 0.000 0.533 84 T N 1.082 115.490 114.554 -0.242 0.000 2.653 84 T HA -0.161 4.187 4.350 -0.003 0.000 0.268 84 T C 1.842 176.252 174.700 -0.483 0.000 1.035 84 T CA 1.294 63.122 62.100 -0.455 0.000 1.154 84 T CB -0.376 68.114 68.868 -0.630 0.000 0.862 84 T HN 0.284 nan 8.240 nan 0.000 0.441 85 F N 0.641 120.547 119.950 -0.073 0.000 2.797 85 F HA 0.407 4.932 4.527 -0.003 0.000 0.302 85 F C 2.202 178.027 175.800 0.043 0.000 1.130 85 F CA -0.263 57.716 58.000 -0.035 0.000 1.387 85 F CB -0.225 38.730 39.000 -0.074 0.000 1.107 85 F HN 0.113 nan 8.300 nan 0.000 0.577 86 A N 0.372 123.311 122.820 0.199 0.000 1.902 86 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 86 A C 2.315 179.983 177.584 0.139 0.000 1.181 86 A CA 2.291 54.474 52.037 0.243 0.000 0.623 86 A CB -1.224 17.939 19.000 0.272 0.000 0.818 86 A HN 0.380 nan 8.150 nan 0.000 0.443 87 T N -1.928 112.680 114.554 0.090 0.000 2.915 87 T HA -0.040 4.308 4.350 -0.003 0.000 0.269 87 T C 1.650 176.414 174.700 0.107 0.000 1.071 87 T CA 1.214 63.356 62.100 0.069 0.000 1.132 87 T CB -0.253 68.638 68.868 0.039 0.000 0.878 87 T HN 0.102 nan 8.240 nan 0.000 0.479 88 L N 1.753 123.075 121.223 0.165 0.000 2.044 88 L HA 0.103 4.441 4.340 -0.003 0.000 0.205 88 L C 2.925 179.961 176.870 0.276 0.000 1.075 88 L CA 1.477 56.470 54.840 0.255 0.000 0.747 88 L CB -1.348 40.890 42.059 0.298 0.000 0.903 88 L HN 0.405 nan 8.230 nan 0.000 0.435 89 S N -0.780 115.031 115.700 0.186 0.000 2.370 89 S HA -0.239 4.229 4.470 -0.003 0.000 0.226 89 S C 1.879 176.529 174.600 0.084 0.000 1.033 89 S CA 1.683 59.988 58.200 0.174 0.000 1.011 89 S CB -0.211 63.102 63.200 0.189 0.000 0.852 89 S HN 0.548 nan 8.310 nan 0.000 0.457 90 E N 0.081 120.304 120.200 0.039 0.000 2.110 90 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 90 E C 2.096 178.669 176.600 -0.045 0.000 0.988 90 E CA 1.246 57.629 56.400 -0.029 0.000 0.804 90 E CB -0.268 29.427 29.700 -0.009 0.000 0.745 90 E HN 0.487 nan 8.360 nan 0.000 0.458 91 L N 0.446 121.681 121.223 0.021 0.000 2.027 91 L HA -0.178 4.160 4.340 -0.003 0.000 0.206 91 L C 2.023 178.836 176.870 -0.096 0.000 1.074 91 L CA 1.938 56.758 54.840 -0.035 0.000 0.745 91 L CB -0.325 41.733 42.059 -0.002 0.000 0.898 91 L HN 0.073 nan 8.230 nan 0.000 0.433 92 H N -1.885 117.174 119.070 -0.018 0.000 2.387 92 H HA -0.203 4.351 4.556 -0.003 0.000 0.299 92 H C 2.367 177.619 175.328 -0.126 0.000 1.099 92 H CA 1.895 57.972 56.048 0.048 0.000 1.315 92 H CB -0.655 29.326 29.762 0.365 0.000 1.380 92 H HN 0.571 nan 8.280 nan 0.000 0.513 93 C N 0.515 119.602 119.300 -0.356 0.000 2.548 93 C HA -0.125 4.333 4.460 -0.003 0.000 0.284 93 C C 2.355 177.149 174.990 -0.327 0.000 1.252 93 C CA 1.332 59.912 59.018 -0.729 0.000 1.725 93 C CB -0.564 26.491 27.740 -1.141 0.000 2.098 93 C HN 0.562 nan 8.230 nan 0.000 0.471 94 D N -0.112 120.142 120.400 -0.243 0.000 2.178 94 D HA -0.054 4.584 4.640 -0.003 0.000 0.202 94 D C 2.142 178.270 176.300 -0.287 0.000 0.974 94 D CA 1.298 55.210 54.000 -0.147 0.000 0.841 94 D CB -0.229 40.556 40.800 -0.026 0.000 0.953 94 D HN 0.479 nan 8.370 nan 0.000 0.478 95 K N -0.564 119.631 120.400 -0.342 0.000 2.286 95 K HA 0.272 4.590 4.320 -0.003 0.000 0.203 95 K C 2.047 178.304 176.600 -0.571 0.000 1.078 95 K CA 0.070 56.126 56.287 -0.385 0.000 0.957 95 K CB 0.291 32.676 32.500 -0.192 0.000 1.018 95 K HN -0.037 nan 8.250 nan 0.000 0.484 96 L N 0.098 121.061 121.223 -0.433 0.000 2.270 96 L HA 0.021 4.360 4.340 -0.003 0.000 0.210 96 L C -0.231 176.534 176.870 -0.174 0.000 1.104 96 L CA 0.362 55.030 54.840 -0.286 0.000 0.804 96 L CB -0.450 41.440 42.059 -0.282 0.000 0.937 96 L HN 0.432 nan 8.230 nan 0.000 0.450 97 H N -0.969 118.106 119.070 0.009 0.000 2.819 97 H HA -0.095 4.459 4.556 -0.003 0.000 0.315 97 H C -0.442 174.974 175.328 0.146 0.000 1.242 97 H CA 0.098 56.187 56.048 0.069 0.000 1.157 97 H CB -2.176 27.631 29.762 0.075 0.000 1.451 97 H HN 0.068 nan 8.280 nan 0.000 0.430 98 V N 1.680 121.680 119.914 0.144 0.000 2.348 98 V HA 0.038 4.156 4.120 -0.003 0.000 0.270 98 V C 0.946 177.059 176.094 0.031 0.000 1.037 98 V CA -0.601 61.645 62.300 -0.090 0.000 0.872 98 V CB 1.660 33.287 31.823 -0.327 0.000 1.002 98 V HN 0.327 nan 8.190 nan 0.000 0.464 99 D N 4.626 125.060 120.400 0.057 0.000 2.531 99 D HA 0.044 4.682 4.640 -0.003 0.000 0.239 99 D C 1.220 177.293 176.300 -0.377 0.000 1.144 99 D CA 0.668 54.644 54.000 -0.039 0.000 0.869 99 D CB 1.639 42.476 40.800 0.062 0.000 1.160 99 D HN 0.618 nan 8.370 nan 0.000 0.484 100 A N 4.204 126.717 122.820 -0.510 0.000 2.076 100 A HA -0.224 4.094 4.320 -0.003 0.000 0.220 100 A C 1.872 179.154 177.584 -0.503 0.000 1.160 100 A CA 1.729 53.335 52.037 -0.718 0.000 0.653 100 A CB -0.478 18.191 19.000 -0.552 0.000 0.801 100 A HN 0.667 nan 8.150 nan 0.000 0.455 101 E N 0.893 120.915 120.200 -0.296 0.000 2.209 101 E HA -0.185 4.163 4.350 -0.003 0.000 0.196 101 E C 1.536 178.018 176.600 -0.196 0.000 0.993 101 E CA 1.726 58.026 56.400 -0.165 0.000 0.819 101 E CB -0.672 28.985 29.700 -0.072 0.000 0.745 101 E HN 0.769 nan 8.360 nan 0.000 0.477 102 N N -1.085 117.423 118.700 -0.320 0.000 2.149 102 N HA -0.149 4.589 4.740 -0.003 0.000 0.188 102 N C 1.127 176.507 175.510 -0.216 0.000 1.019 102 N CA 1.323 54.209 53.050 -0.273 0.000 0.857 102 N CB -0.222 38.042 38.487 -0.371 0.000 0.997 102 N HN 0.175 nan 8.380 nan 0.000 0.426 103 F N 1.170 121.074 119.950 -0.078 0.000 2.293 103 F HA -0.024 4.502 4.527 -0.002 0.000 0.300 103 F C 2.082 177.842 175.800 -0.066 0.000 1.086 103 F CA 0.709 58.655 58.000 -0.090 0.000 1.375 103 F CB -0.400 38.517 39.000 -0.138 0.000 1.045 103 F HN 0.056 nan 8.300 nan 0.000 0.516 104 R N 0.209 120.741 120.500 0.053 0.000 2.127 104 R HA 0.070 4.408 4.340 -0.003 0.000 0.217 104 R C 2.128 178.421 176.300 -0.012 0.000 1.074 104 R CA 0.668 56.786 56.100 0.029 0.000 0.991 104 R CB -0.897 29.407 30.300 0.007 0.000 0.895 104 R HN 0.333 nan 8.270 nan 0.000 0.450 105 L N 1.058 122.235 121.223 -0.076 0.000 1.994 105 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 105 L C 2.526 179.370 176.870 -0.043 0.000 1.071 105 L CA 1.028 55.768 54.840 -0.168 0.000 0.745 105 L CB -0.502 41.359 42.059 -0.330 0.000 0.892 105 L HN 0.128 nan 8.230 nan 0.000 0.431 106 L N 0.309 121.535 121.223 0.005 0.000 2.079 106 L HA -0.122 4.216 4.340 -0.003 0.000 0.210 106 L C 2.319 179.203 176.870 0.022 0.000 1.081 106 L CA 2.075 56.937 54.840 0.036 0.000 0.752 106 L CB -0.962 41.136 42.059 0.064 0.000 0.896 106 L HN 0.166 nan 8.230 nan 0.000 0.433 107 G N -0.901 107.923 108.800 0.041 0.000 2.418 107 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.217 107 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.217 107 G C 1.460 176.397 174.900 0.061 0.000 1.158 107 G CA 0.826 45.959 45.100 0.055 0.000 0.771 107 G HN 0.439 nan 8.290 nan 0.000 0.545 108 N N 0.270 119.007 118.700 0.061 0.000 2.142 108 N HA -0.082 4.656 4.740 -0.003 0.000 0.186 108 N C 2.369 177.923 175.510 0.072 0.000 1.023 108 N CA 0.997 54.094 53.050 0.079 0.000 0.852 108 N CB -0.501 38.032 38.487 0.076 0.000 0.998 108 N HN 0.183 nan 8.380 nan 0.000 0.424 109 V N 1.450 121.407 119.914 0.072 0.000 2.295 109 V HA -0.184 3.935 4.120 -0.003 0.000 0.246 109 V C 2.392 178.479 176.094 -0.012 0.000 1.049 109 V CA 1.092 63.423 62.300 0.052 0.000 1.024 109 V CB -0.568 31.302 31.823 0.077 0.000 0.648 109 V HN 0.207 nan 8.190 nan 0.000 0.447 110 L N 0.014 121.220 121.223 -0.028 0.000 2.042 110 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 110 L C 2.317 179.130 176.870 -0.095 0.000 1.076 110 L CA 1.897 56.688 54.840 -0.081 0.000 0.749 110 L CB -0.468 41.512 42.059 -0.133 0.000 0.893 110 L HN 0.137 nan 8.230 nan 0.000 0.432 111 V N -1.355 118.542 119.914 -0.029 0.000 2.407 111 V HA -0.325 3.793 4.120 -0.003 0.000 0.248 111 V C 2.574 178.579 176.094 -0.147 0.000 1.055 111 V CA 1.798 64.077 62.300 -0.035 0.000 1.049 111 V CB -0.756 31.157 31.823 0.149 0.000 0.662 111 V HN 0.647 nan 8.190 nan 0.000 0.455 112 C N -0.852 118.411 119.300 -0.061 0.000 2.440 112 C HA -0.074 4.384 4.460 -0.003 0.000 0.278 112 C C 2.745 177.680 174.990 -0.091 0.000 1.295 112 C CA 0.588 59.572 59.018 -0.057 0.000 1.738 112 C CB -0.735 26.995 27.740 -0.016 0.000 1.987 112 C HN 0.432 nan 8.230 nan 0.000 0.492 113 V N 1.190 121.039 119.914 -0.108 0.000 2.287 113 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 113 V C 2.352 178.336 176.094 -0.185 0.000 1.053 113 V CA 1.949 64.188 62.300 -0.102 0.000 1.027 113 V CB -0.611 31.123 31.823 -0.148 0.000 0.646 113 V HN 0.555 nan 8.190 nan 0.000 0.447 114 L N -0.058 120.960 121.223 -0.341 0.000 2.083 114 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 114 L C 2.681 179.251 176.870 -0.500 0.000 1.083 114 L CA 1.555 56.133 54.840 -0.436 0.000 0.752 114 L CB -0.793 40.847 42.059 -0.698 0.000 0.899 114 L HN 0.370 nan 8.230 nan 0.000 0.433 115 A N -1.167 121.249 122.820 -0.673 0.000 1.930 115 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 115 A C 2.246 179.833 177.584 0.005 0.000 1.175 115 A CA 1.365 53.220 52.037 -0.304 0.000 0.627 115 A CB -0.905 18.040 19.000 -0.092 0.000 0.815 115 A HN 0.498 nan 8.150 nan 0.000 0.443 116 H N -1.115 117.914 119.070 -0.068 0.000 2.319 116 H HA -0.200 4.354 4.556 -0.003 0.000 0.299 116 H C 2.002 177.340 175.328 0.016 0.000 1.092 116 H CA 2.139 58.192 56.048 0.008 0.000 1.302 116 H CB -0.137 29.660 29.762 0.058 0.000 1.373 116 H HN 0.743 nan 8.280 nan 0.000 0.497 117 H N -1.441 117.470 119.070 -0.264 0.000 2.343 117 H HA -0.073 4.480 4.556 -0.003 0.000 0.303 117 H C 1.780 176.790 175.328 -0.530 0.000 1.068 117 H CA 0.951 56.706 56.048 -0.488 0.000 1.359 117 H CB 0.001 29.394 29.762 -0.614 0.000 1.402 117 H HN 0.327 nan 8.280 nan 0.000 0.515 118 F N 0.774 120.725 119.950 0.002 0.000 2.789 118 F HA 0.126 4.651 4.527 -0.003 0.000 0.300 118 F C 1.915 177.741 175.800 0.044 0.000 1.132 118 F CA 0.427 58.446 58.000 0.032 0.000 1.404 118 F CB 0.029 39.081 39.000 0.086 0.000 1.114 118 F HN 0.261 nan 8.300 nan 0.000 0.584 119 G N 1.723 110.608 108.800 0.142 0.000 2.634 119 G HA2 -0.475 3.483 3.960 -0.003 0.000 0.309 119 G HA3 -0.475 3.483 3.960 -0.003 0.000 0.309 119 G C 1.419 176.426 174.900 0.178 0.000 1.265 119 G CA 0.645 45.811 45.100 0.109 0.000 0.998 119 G HN 0.317 nan 8.290 nan 0.000 0.551 120 K N 1.728 122.206 120.400 0.130 0.000 2.360 120 K HA -0.094 4.224 4.320 -0.003 0.000 0.201 120 K C 2.004 178.691 176.600 0.145 0.000 1.046 120 K CA 2.510 58.869 56.287 0.121 0.000 0.940 120 K CB -0.387 32.160 32.500 0.080 0.000 0.748 120 K HN 0.757 nan 8.250 nan 0.000 0.465 121 E N -0.494 119.824 120.200 0.197 0.000 2.208 121 E HA -0.074 4.274 4.350 -0.003 0.000 0.193 121 E C -0.270 176.447 176.600 0.195 0.000 0.988 121 E CA 0.085 56.601 56.400 0.193 0.000 0.828 121 E CB -0.029 29.828 29.700 0.262 0.000 0.763 121 E HN 0.270 nan 8.360 nan 0.000 0.478 122 F N 2.551 122.556 119.950 0.092 0.000 2.626 122 F HA 0.057 4.582 4.527 -0.003 0.000 0.353 122 F C 0.331 176.168 175.800 0.061 0.000 1.230 122 F CA -0.322 57.714 58.000 0.060 0.000 1.298 122 F CB -0.407 38.642 39.000 0.083 0.000 1.670 122 F HN -0.204 nan 8.300 nan 0.000 0.633 123 T N 1.702 116.206 114.554 -0.082 0.000 2.855 123 T HA 0.127 4.475 4.350 -0.003 0.000 0.314 123 T C -1.539 173.064 174.700 -0.162 0.000 1.077 123 T CA -1.307 60.748 62.100 -0.074 0.000 1.095 123 T CB 1.017 69.858 68.868 -0.045 0.000 0.987 123 T HN 0.178 nan 8.240 nan 0.000 0.546 124 P HA -0.061 nan 4.420 nan 0.000 0.215 124 P C -1.416 175.826 177.300 -0.096 0.000 1.163 124 P CA 1.480 64.544 63.100 -0.059 0.000 0.894 124 P CB -1.220 30.472 31.700 -0.014 0.000 0.791 125 P HA -0.069 nan 4.420 nan 0.000 0.220 125 P C 1.466 178.696 177.300 -0.117 0.000 1.148 125 P CA 0.939 63.992 63.100 -0.078 0.000 0.803 125 P CB -0.354 31.314 31.700 -0.054 0.000 0.782 126 V N -0.306 119.488 119.914 -0.200 0.000 2.591 126 V HA -0.181 3.937 4.120 -0.003 0.000 0.249 126 V C 2.674 178.561 176.094 -0.344 0.000 1.053 126 V CA 1.472 63.627 62.300 -0.240 0.000 1.068 126 V CB -1.018 30.640 31.823 -0.275 0.000 0.689 126 V HN 0.172 nan 8.190 nan 0.000 0.462 127 Q N 0.478 119.937 119.800 -0.568 0.000 2.050 127 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 127 Q C 2.263 178.252 176.000 -0.020 0.000 0.980 127 Q CA 2.015 57.580 55.803 -0.397 0.000 0.840 127 Q CB -0.263 28.343 28.738 -0.220 0.000 0.898 127 Q HN 0.592 nan 8.270 nan 0.000 0.424 128 A N 0.849 123.649 122.820 -0.035 0.000 1.940 128 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 128 A C 2.256 179.847 177.584 0.013 0.000 1.176 128 A CA 1.789 53.831 52.037 0.009 0.000 0.631 128 A CB -0.912 18.085 19.000 -0.005 0.000 0.814 128 A HN 0.585 nan 8.150 nan 0.000 0.446 129 A N -1.458 121.351 122.820 -0.017 0.000 1.855 129 A HA -0.067 4.251 4.320 -0.003 0.000 0.215 129 A C 2.090 179.633 177.584 -0.069 0.000 1.191 129 A CA 1.528 53.523 52.037 -0.070 0.000 0.613 129 A CB -0.874 18.052 19.000 -0.122 0.000 0.829 129 A HN 0.543 nan 8.150 nan 0.000 0.442 130 Y N 0.396 120.711 120.300 0.024 0.000 2.274 130 Y HA -0.220 4.328 4.550 -0.003 0.000 0.290 130 Y C 2.862 178.833 175.900 0.118 0.000 1.145 130 Y CA 1.783 59.954 58.100 0.119 0.000 1.203 130 Y CB -0.064 38.559 38.460 0.272 0.000 0.984 130 Y HN 0.331 nan 8.280 nan 0.000 0.533 131 Q N 0.366 120.300 119.800 0.224 0.000 2.084 131 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 131 Q C 2.097 178.156 176.000 0.098 0.000 0.978 131 Q CA 1.450 57.349 55.803 0.159 0.000 0.844 131 Q CB -0.319 28.494 28.738 0.124 0.000 0.898 131 Q HN 0.488 nan 8.270 nan 0.000 0.426 132 K N -0.065 120.368 120.400 0.055 0.000 2.057 132 K HA -0.092 4.226 4.320 -0.003 0.000 0.207 132 K C 2.199 178.799 176.600 0.000 0.000 1.049 132 K CA 1.164 57.462 56.287 0.019 0.000 0.931 132 K CB -0.037 32.458 32.500 -0.009 0.000 0.714 132 K HN -0.019 nan 8.250 nan 0.000 0.440 133 V N 1.178 121.081 119.914 -0.019 0.000 2.307 133 V HA -0.217 3.901 4.120 -0.003 0.000 0.245 133 V C 2.319 178.434 176.094 0.034 0.000 1.045 133 V CA 1.884 64.152 62.300 -0.054 0.000 1.024 133 V CB -0.415 31.306 31.823 -0.170 0.000 0.651 133 V HN 0.267 nan 8.190 nan 0.000 0.449 134 V N -0.837 119.167 119.914 0.150 0.000 2.515 134 V HA -0.072 4.046 4.120 -0.003 0.000 0.250 134 V C 2.401 178.554 176.094 0.097 0.000 1.058 134 V CA 1.802 64.220 62.300 0.198 0.000 1.064 134 V CB -1.139 30.823 31.823 0.232 0.000 0.675 134 V HN 0.367 nan 8.190 nan 0.000 0.461 135 A N 1.432 124.291 122.820 0.066 0.000 1.898 135 A HA 0.118 4.436 4.320 -0.003 0.000 0.216 135 A C 2.417 180.004 177.584 0.005 0.000 1.181 135 A CA 1.733 53.792 52.037 0.037 0.000 0.620 135 A CB -1.515 17.508 19.000 0.038 0.000 0.819 135 A HN 0.696 nan 8.150 nan 0.000 0.442 136 G N -0.404 108.390 108.800 -0.011 0.000 2.440 136 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.218 136 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.218 136 G C 1.486 176.344 174.900 -0.070 0.000 1.154 136 G CA 1.438 46.516 45.100 -0.037 0.000 0.767 136 G HN 0.337 nan 8.290 nan 0.000 0.552 137 V N 1.332 121.183 119.914 -0.106 0.000 2.379 137 V HA -0.030 4.088 4.120 -0.003 0.000 0.245 137 V C 3.292 179.211 176.094 -0.292 0.000 1.044 137 V CA 1.790 63.936 62.300 -0.256 0.000 1.036 137 V CB -0.802 30.847 31.823 -0.290 0.000 0.664 137 V HN 0.470 nan 8.190 nan 0.000 0.453 138 A N 0.590 123.337 122.820 -0.122 0.000 1.908 138 A HA -0.292 4.026 4.320 -0.003 0.000 0.218 138 A C 2.048 179.604 177.584 -0.047 0.000 1.181 138 A CA 2.434 54.440 52.037 -0.051 0.000 0.627 138 A CB -0.902 18.136 19.000 0.063 0.000 0.818 138 A HN 0.696 nan 8.150 nan 0.000 0.445 139 N N -0.010 118.670 118.700 -0.032 0.000 2.084 139 N HA -0.082 4.656 4.740 -0.003 0.000 0.190 139 N C 1.998 177.517 175.510 0.014 0.000 1.030 139 N CA 1.079 54.131 53.050 0.003 0.000 0.849 139 N CB -0.275 38.216 38.487 0.006 0.000 1.012 139 N HN 0.497 nan 8.380 nan 0.000 0.423 140 A N 1.171 123.966 122.820 -0.043 0.000 1.933 140 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 140 A C 2.079 179.683 177.584 0.033 0.000 1.175 140 A CA 1.094 53.132 52.037 0.000 0.000 0.628 140 A CB -0.679 18.333 19.000 0.021 0.000 0.814 140 A HN 0.211 nan 8.150 nan 0.000 0.444 141 L N -1.269 119.807 121.223 -0.245 0.000 2.376 141 L HA -0.063 4.275 4.340 -0.003 0.000 0.219 141 L C 2.550 179.409 176.870 -0.019 0.000 1.133 141 L CA 0.714 55.319 54.840 -0.390 0.000 0.816 141 L CB -0.117 41.199 42.059 -1.238 0.000 0.933 141 L HN 0.446 nan 8.230 nan 0.000 0.449 142 A N -1.344 121.530 122.820 0.091 0.000 2.303 142 A HA -0.064 4.254 4.320 -0.003 0.000 0.217 142 A C 1.873 179.616 177.584 0.266 0.000 1.205 142 A CA 0.380 52.498 52.037 0.134 0.000 0.875 142 A CB -0.596 18.382 19.000 -0.036 0.000 0.910 142 A HN 0.600 nan 8.150 nan 0.000 0.501 143 H N 0.356 119.518 119.070 0.153 0.000 2.394 143 H HA -0.072 4.482 4.556 -0.003 0.000 0.297 143 H C 1.029 176.470 175.328 0.188 0.000 1.113 143 H CA 2.079 58.209 56.048 0.137 0.000 1.277 143 H CB 0.084 29.897 29.762 0.085 0.000 1.370 143 H HN 0.168 nan 8.280 nan 0.000 0.506 144 K N 0.531 120.786 120.400 -0.241 0.000 2.437 144 K HA 0.043 4.361 4.320 -0.003 0.000 0.198 144 K C -0.671 176.004 176.600 0.124 0.000 1.024 144 K CA -0.174 55.998 56.287 -0.192 0.000 1.148 144 K CB -0.054 32.283 32.500 -0.272 0.000 0.860 144 K HN 0.416 nan 8.250 nan 0.000 0.515 145 Y N 1.311 121.647 120.300 0.060 0.000 2.336 145 Y HA 0.026 4.573 4.550 -0.004 0.000 0.331 145 Y C 1.100 177.078 175.900 0.130 0.000 1.211 145 Y CA -0.002 58.152 58.100 0.091 0.000 1.346 145 Y CB 0.625 39.124 38.460 0.065 0.000 1.271 145 Y HN 0.285 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.146 119.070 0.126 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.093 56.048 0.075 0.000 1.023 146 H CB 0.000 29.777 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496