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 3b75_1_H DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.022 176.094 -0.121 0.000 1.182 1 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 2 H N 4.059 123.118 119.070 -0.017 0.000 2.623 2 H HA 0.679 5.234 4.556 -0.002 0.000 0.299 2 H C -0.839 174.472 175.328 -0.028 0.000 1.052 2 H CA -0.031 56.006 56.048 -0.018 0.000 1.231 2 H CB 1.411 31.165 29.762 -0.012 0.000 1.389 2 H HN 0.415 nan 8.280 nan 0.000 0.469 3 L N 2.226 123.508 121.223 0.098 0.000 2.322 3 L HA 0.327 4.666 4.340 -0.002 0.000 0.269 3 L C 0.861 177.755 176.870 0.039 0.000 1.012 3 L CA -0.990 53.870 54.840 0.034 0.000 0.815 3 L CB 1.973 44.018 42.059 -0.024 0.000 1.295 3 L HN 0.527 nan 8.230 nan 0.000 0.438 4 T N -2.417 112.143 114.554 0.009 0.000 2.882 4 T HA 0.223 4.571 4.350 -0.002 0.000 0.287 4 T C -1.794 172.904 174.700 -0.003 0.000 1.014 4 T CA -1.607 60.495 62.100 0.003 0.000 1.049 4 T CB 1.032 69.895 68.868 -0.008 0.000 1.001 4 T HN 0.381 nan 8.240 nan 0.000 0.525 5 P HA -0.202 nan 4.420 nan 0.000 0.217 5 P C 1.324 178.619 177.300 -0.008 0.000 1.158 5 P CA 1.457 64.555 63.100 -0.003 0.000 0.887 5 P CB 0.115 31.815 31.700 0.000 0.000 0.792 6 E N -0.174 120.021 120.200 -0.008 0.000 2.058 6 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 6 E C 2.162 178.752 176.600 -0.016 0.000 0.997 6 E CA 1.231 57.625 56.400 -0.010 0.000 0.801 6 E CB -0.306 29.388 29.700 -0.010 0.000 0.746 6 E HN 0.447 nan 8.360 nan 0.000 0.450 7 E N 0.558 120.743 120.200 -0.025 0.000 2.072 7 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 7 E C 2.104 178.668 176.600 -0.060 0.000 0.985 7 E CA 0.504 56.879 56.400 -0.043 0.000 0.801 7 E CB 0.051 29.722 29.700 -0.049 0.000 0.750 7 E HN 0.015 nan 8.360 nan 0.000 0.452 8 K N 0.946 121.315 120.400 -0.052 0.000 2.020 8 K HA -0.189 4.130 4.320 -0.002 0.000 0.212 8 K C 2.356 178.929 176.600 -0.044 0.000 1.050 8 K CA 1.915 58.165 56.287 -0.061 0.000 0.929 8 K CB -0.311 32.165 32.500 -0.041 0.000 0.714 8 K HN 0.152 nan 8.250 nan 0.000 0.443 9 S N -0.179 115.510 115.700 -0.019 0.000 2.406 9 S HA -0.026 4.443 4.470 -0.002 0.000 0.228 9 S C 2.137 176.746 174.600 0.016 0.000 1.020 9 S CA 0.991 59.192 58.200 0.001 0.000 0.965 9 S CB -0.055 63.149 63.200 0.006 0.000 0.798 9 S HN 0.342 nan 8.310 nan 0.000 0.488 10 A N 1.208 124.033 122.820 0.008 0.000 1.968 10 A HA 0.216 4.534 4.320 -0.002 0.000 0.217 10 A C 2.316 179.937 177.584 0.061 0.000 1.169 10 A CA 1.202 53.256 52.037 0.028 0.000 0.638 10 A CB -0.825 18.182 19.000 0.012 0.000 0.812 10 A HN 0.447 nan 8.150 nan 0.000 0.446 11 V N -0.152 119.763 119.914 0.002 0.000 2.427 11 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 11 V C 2.675 178.827 176.094 0.097 0.000 1.051 11 V CA 2.325 64.606 62.300 -0.032 0.000 1.048 11 V CB -1.149 30.465 31.823 -0.347 0.000 0.666 11 V HN 0.590 nan 8.190 nan 0.000 0.456 12 T N 0.773 115.361 114.554 0.058 0.000 2.569 12 T HA -0.206 4.143 4.350 -0.002 0.000 0.263 12 T C 2.147 176.947 174.700 0.167 0.000 1.074 12 T CA 1.878 64.043 62.100 0.109 0.000 1.176 12 T CB -0.684 68.217 68.868 0.055 0.000 0.863 12 T HN 0.551 nan 8.240 nan 0.000 0.410 13 A N 1.764 124.655 122.820 0.118 0.000 1.954 13 A HA -0.152 4.166 4.320 -0.002 0.000 0.222 13 A C 2.302 179.973 177.584 0.145 0.000 1.199 13 A CA 1.663 53.770 52.037 0.116 0.000 0.657 13 A CB -1.038 18.013 19.000 0.084 0.000 0.823 13 A HN 0.435 nan 8.150 nan 0.000 0.463 14 L N -1.659 119.655 121.223 0.152 0.000 2.093 14 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 14 L C 2.213 179.177 176.870 0.157 0.000 1.085 14 L CA 1.787 56.665 54.840 0.064 0.000 0.755 14 L CB -0.874 41.207 42.059 0.036 0.000 0.904 14 L HN 0.799 nan 8.230 nan 0.000 0.435 15 W N 0.697 122.067 121.300 0.116 0.000 2.584 15 W HA -0.012 4.647 4.660 -0.001 0.000 0.264 15 W C 1.463 178.063 176.519 0.135 0.000 1.264 15 W CA 0.808 58.245 57.345 0.153 0.000 1.306 15 W CB -0.029 29.534 29.460 0.171 0.000 1.110 15 W HN 0.317 nan 8.180 nan 0.000 0.606 16 G N 0.880 109.825 108.800 0.241 0.000 3.295 16 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.231 16 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.231 16 G C 0.860 175.818 174.900 0.098 0.000 1.277 16 G CA 0.141 45.328 45.100 0.144 0.000 1.013 16 G HN 0.232 nan 8.290 nan 0.000 0.509 17 K N -0.560 119.902 120.400 0.102 0.000 2.603 17 K HA 0.160 4.479 4.320 -0.002 0.000 0.202 17 K C -0.010 176.612 176.600 0.036 0.000 1.279 17 K CA -0.292 56.065 56.287 0.117 0.000 1.056 17 K CB 1.564 34.257 32.500 0.323 0.000 1.062 17 K HN 0.103 nan 8.250 nan 0.000 0.606 18 V N 2.767 122.611 119.914 -0.117 0.000 2.924 18 V HA 0.032 4.151 4.120 -0.002 0.000 0.305 18 V C 0.402 176.303 176.094 -0.321 0.000 1.073 18 V CA -0.219 61.878 62.300 -0.339 0.000 1.098 18 V CB 0.822 32.050 31.823 -0.992 0.000 1.000 18 V HN 0.296 nan 8.190 nan 0.000 0.484 19 N N 2.999 121.489 118.700 -0.349 0.000 3.105 19 N HA 0.122 4.861 4.740 -0.002 0.000 0.256 19 N C 0.949 176.317 175.510 -0.237 0.000 1.174 19 N CA -0.221 52.649 53.050 -0.300 0.000 1.030 19 N CB 1.470 39.718 38.487 -0.399 0.000 1.305 19 N HN 0.439 nan 8.380 nan 0.000 0.509 20 V N 0.548 120.351 119.914 -0.185 0.000 2.511 20 V HA -0.264 3.855 4.120 -0.002 0.000 0.257 20 V C 0.312 176.370 176.094 -0.061 0.000 1.088 20 V CA 1.796 64.035 62.300 -0.101 0.000 1.098 20 V CB -0.398 31.399 31.823 -0.042 0.000 0.674 20 V HN 0.487 nan 8.190 nan 0.000 0.470 21 D N -1.167 119.184 120.400 -0.081 0.000 2.210 21 D HA 0.391 5.030 4.640 -0.002 0.000 0.249 21 D C 1.064 177.312 176.300 -0.087 0.000 1.062 21 D CA 0.444 54.407 54.000 -0.062 0.000 0.891 21 D CB 0.953 41.718 40.800 -0.059 0.000 1.186 21 D HN 0.534 nan 8.370 nan 0.000 0.432 22 E N -0.667 119.499 120.200 -0.057 0.000 4.145 22 E HA -0.349 4.000 4.350 -0.002 0.000 0.296 22 E C 0.627 177.183 176.600 -0.073 0.000 0.666 22 E CA 1.373 57.738 56.400 -0.059 0.000 1.214 22 E CB -1.345 28.316 29.700 -0.066 0.000 1.679 22 E HN 0.245 nan 8.360 nan 0.000 0.406 23 V N 0.933 120.779 119.914 -0.113 0.000 2.392 23 V HA -0.178 3.941 4.120 -0.002 0.000 0.249 23 V C 2.498 178.556 176.094 -0.060 0.000 1.059 23 V CA 2.481 64.710 62.300 -0.117 0.000 1.051 23 V CB -0.662 31.042 31.823 -0.200 0.000 0.658 23 V HN 0.585 nan 8.190 nan 0.000 0.455 24 G N -0.759 108.025 108.800 -0.027 0.000 2.448 24 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.218 24 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.218 24 G C 1.534 176.434 174.900 -0.001 0.000 1.135 24 G CA 0.776 45.886 45.100 0.016 0.000 0.784 24 G HN 0.582 nan 8.290 nan 0.000 0.543 25 G N 0.432 109.225 108.800 -0.012 0.000 2.394 25 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.214 25 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.214 25 G C 1.463 176.349 174.900 -0.024 0.000 1.176 25 G CA 0.916 46.008 45.100 -0.012 0.000 0.786 25 G HN 0.475 nan 8.290 nan 0.000 0.533 26 E N 0.323 120.506 120.200 -0.029 0.000 2.070 26 E HA -0.168 4.181 4.350 -0.002 0.000 0.197 26 E C 2.884 179.467 176.600 -0.029 0.000 1.004 26 E CA 1.063 57.444 56.400 -0.032 0.000 0.805 26 E CB -0.190 29.493 29.700 -0.029 0.000 0.744 26 E HN 0.379 nan 8.360 nan 0.000 0.451 27 A N 0.882 123.687 122.820 -0.025 0.000 1.883 27 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 27 A C 2.109 179.687 177.584 -0.010 0.000 1.186 27 A CA 1.158 53.187 52.037 -0.012 0.000 0.624 27 A CB -0.574 18.420 19.000 -0.011 0.000 0.822 27 A HN 0.195 nan 8.150 nan 0.000 0.444 28 L N -0.595 120.608 121.223 -0.033 0.000 2.056 28 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 28 L C 2.757 179.570 176.870 -0.094 0.000 1.078 28 L CA 2.091 56.882 54.840 -0.082 0.000 0.749 28 L CB -2.016 39.956 42.059 -0.146 0.000 0.901 28 L HN 0.477 nan 8.230 nan 0.000 0.433 29 G N -0.570 108.188 108.800 -0.070 0.000 2.433 29 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.216 29 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.216 29 G C 1.813 176.672 174.900 -0.067 0.000 1.186 29 G CA 0.365 45.426 45.100 -0.064 0.000 0.779 29 G HN 0.287 nan 8.290 nan 0.000 0.543 30 R N -0.428 120.038 120.500 -0.057 0.000 2.096 30 R HA 0.066 4.405 4.340 -0.002 0.000 0.235 30 R C 2.498 178.747 176.300 -0.085 0.000 1.127 30 R CA 0.706 56.762 56.100 -0.073 0.000 0.968 30 R CB -0.549 29.721 30.300 -0.050 0.000 0.861 30 R HN 0.282 nan 8.270 nan 0.000 0.440 31 L N 1.038 122.256 121.223 -0.009 0.000 1.989 31 L HA -0.225 4.114 4.340 -0.002 0.000 0.211 31 L C 2.160 179.044 176.870 0.022 0.000 1.071 31 L CA 1.817 56.714 54.840 0.095 0.000 0.749 31 L CB -0.438 41.679 42.059 0.096 0.000 0.890 31 L HN 0.253 nan 8.230 nan 0.000 0.431 32 L N -1.236 119.955 121.223 -0.053 0.000 2.083 32 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 32 L C 2.404 179.201 176.870 -0.121 0.000 1.083 32 L CA 0.735 55.529 54.840 -0.077 0.000 0.752 32 L CB -0.397 41.607 42.059 -0.092 0.000 0.899 32 L HN 0.085 nan 8.230 nan 0.000 0.433 33 V N -1.416 118.415 119.914 -0.139 0.000 2.283 33 V HA -0.197 3.922 4.120 -0.002 0.000 0.243 33 V C 2.287 178.224 176.094 -0.261 0.000 1.039 33 V CA 1.498 63.701 62.300 -0.161 0.000 1.016 33 V CB -0.337 31.408 31.823 -0.130 0.000 0.650 33 V HN 0.184 nan 8.190 nan 0.000 0.449 34 V N -1.429 118.246 119.914 -0.398 0.000 2.427 34 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 34 V C 0.827 176.441 176.094 -0.801 0.000 1.051 34 V CA 1.378 63.288 62.300 -0.649 0.000 1.048 34 V CB -0.762 30.482 31.823 -0.964 0.000 0.666 34 V HN 0.613 nan 8.190 nan 0.000 0.456 35 Y N 0.753 120.781 120.300 -0.454 0.000 2.712 35 Y HA 0.401 4.950 4.550 -0.002 0.000 0.328 35 Y C -1.763 173.515 175.900 -1.036 0.000 0.995 35 Y CA -2.315 55.158 58.100 -1.046 0.000 1.283 35 Y CB 0.873 38.727 38.460 -1.009 0.000 1.092 35 Y HN 0.088 nan 8.280 nan 0.000 0.519 36 P HA -0.125 nan 4.420 nan 0.000 0.239 36 P C 0.452 177.733 177.300 -0.032 0.000 1.184 36 P CA 0.959 63.923 63.100 -0.226 0.000 0.760 36 P CB -0.147 31.498 31.700 -0.092 0.000 0.884 37 W N 0.198 121.608 121.300 0.183 0.000 2.576 37 W HA 0.062 4.722 4.660 -0.001 0.000 0.275 37 W C 1.530 178.204 176.519 0.259 0.000 1.241 37 W CA 1.281 58.738 57.345 0.187 0.000 1.328 37 W CB -2.308 27.261 29.460 0.183 0.000 1.092 37 W HN -0.174 nan 8.180 nan 0.000 0.586 38 T N -0.189 114.580 114.554 0.358 0.000 3.139 38 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 38 T C 1.311 176.326 174.700 0.525 0.000 1.164 38 T CA 1.471 63.880 62.100 0.515 0.000 1.075 38 T CB -0.595 68.478 68.868 0.341 0.000 0.904 38 T HN 0.485 nan 8.240 nan 0.000 0.540 39 Q N 0.087 120.085 119.800 0.329 0.000 2.378 39 Q HA 0.122 4.461 4.340 -0.002 0.000 0.205 39 Q C 2.419 178.550 176.000 0.219 0.000 0.954 39 Q CA 0.057 56.018 55.803 0.263 0.000 0.901 39 Q CB -0.119 28.706 28.738 0.144 0.000 0.981 39 Q HN 0.297 nan 8.270 nan 0.000 0.483 40 R N 1.119 121.718 120.500 0.165 0.000 2.080 40 R HA -0.109 4.230 4.340 -0.002 0.000 0.236 40 R C 1.328 177.494 176.300 -0.223 0.000 1.137 40 R CA 1.407 57.450 56.100 -0.096 0.000 0.943 40 R CB -0.286 29.835 30.300 -0.297 0.000 0.846 40 R HN 0.276 nan 8.270 nan 0.000 0.431 41 F N -0.949 118.977 119.950 -0.040 0.000 2.816 41 F HA 0.055 4.581 4.527 -0.002 0.000 0.302 41 F C 0.659 176.006 175.800 -0.755 0.000 1.178 41 F CA 0.362 58.166 58.000 -0.327 0.000 1.421 41 F CB -0.041 38.760 39.000 -0.332 0.000 1.114 41 F HN -0.071 nan 8.300 nan 0.000 0.573 42 F N -1.085 118.856 119.950 -0.016 0.000 2.811 42 F HA 0.207 4.733 4.527 -0.002 0.000 0.342 42 F C 1.312 177.065 175.800 -0.077 0.000 1.203 42 F CA -0.425 57.428 58.000 -0.245 0.000 1.173 42 F CB -0.160 38.579 39.000 -0.435 0.000 1.094 42 F HN -0.107 nan 8.300 nan 0.000 0.510 43 E N 0.013 120.263 120.200 0.085 0.000 2.153 43 E HA -0.196 4.152 4.350 -0.002 0.000 0.194 43 E C 2.311 179.007 176.600 0.161 0.000 0.988 43 E CA 1.365 57.825 56.400 0.100 0.000 0.811 43 E CB 0.032 29.751 29.700 0.032 0.000 0.746 43 E HN 0.304 nan 8.360 nan 0.000 0.466 44 S N 0.084 115.908 115.700 0.207 0.000 2.383 44 S HA -0.132 4.337 4.470 -0.002 0.000 0.229 44 S C 0.678 175.506 174.600 0.380 0.000 1.030 44 S CA 0.520 58.883 58.200 0.271 0.000 1.002 44 S CB -0.301 63.077 63.200 0.297 0.000 0.829 44 S HN 0.140 nan 8.310 nan 0.000 0.467 45 F N 1.320 121.352 119.950 0.135 0.000 2.535 45 F HA 0.364 4.890 4.527 -0.001 0.000 0.332 45 F C 1.976 177.826 175.800 0.083 0.000 1.208 45 F CA -0.552 57.523 58.000 0.123 0.000 1.330 45 F CB 0.068 39.171 39.000 0.171 0.000 1.167 45 F HN 0.289 nan 8.300 nan 0.000 0.597 46 G N 0.544 109.459 108.800 0.192 0.000 2.393 46 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.151 46 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.151 46 G C -0.678 174.290 174.900 0.112 0.000 1.696 46 G CA -0.187 44.977 45.100 0.108 0.000 1.004 46 G HN 0.544 nan 8.290 nan 0.000 0.430 47 D N 0.561 121.008 120.400 0.077 0.000 2.313 47 D HA 0.392 5.031 4.640 -0.002 0.000 0.239 47 D C 0.021 176.360 176.300 0.065 0.000 1.142 47 D CA 0.049 54.088 54.000 0.064 0.000 0.847 47 D CB 1.570 42.395 40.800 0.041 0.000 1.082 47 D HN 0.078 nan 8.370 nan 0.000 0.480 48 L N 1.733 122.996 121.223 0.067 0.000 3.255 48 L HA 0.122 4.460 4.340 -0.002 0.000 0.293 48 L C 1.385 178.275 176.870 0.034 0.000 1.302 48 L CA -0.050 54.822 54.840 0.054 0.000 0.977 48 L CB 0.623 42.726 42.059 0.072 0.000 1.390 48 L HN 0.194 nan 8.230 nan 0.000 0.588 49 S N -0.465 115.251 115.700 0.027 0.000 2.605 49 S HA 0.206 4.675 4.470 -0.002 0.000 0.217 49 S C 0.432 175.036 174.600 0.007 0.000 0.958 49 S CA 0.122 58.333 58.200 0.018 0.000 0.919 49 S CB -0.021 63.190 63.200 0.020 0.000 0.780 49 S HN 0.395 nan 8.310 nan 0.000 0.507 50 T N 1.924 116.480 114.554 0.004 0.000 3.041 50 T HA 0.317 4.666 4.350 -0.002 0.000 0.321 50 T C -2.441 172.252 174.700 -0.011 0.000 1.184 50 T CA -0.876 61.221 62.100 -0.005 0.000 1.050 50 T CB 1.885 70.751 68.868 -0.002 0.000 1.159 50 T HN -0.240 nan 8.240 nan 0.000 0.469 51 P HA -0.202 nan 4.420 nan 0.000 0.217 51 P C 1.202 178.490 177.300 -0.020 0.000 1.162 51 P CA 1.430 64.512 63.100 -0.029 0.000 0.901 51 P CB 0.164 31.843 31.700 -0.034 0.000 0.793 52 D N -0.809 119.581 120.400 -0.016 0.000 2.104 52 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 52 D C 1.982 178.278 176.300 -0.007 0.000 0.994 52 D CA 1.701 55.694 54.000 -0.013 0.000 0.830 52 D CB -0.617 40.176 40.800 -0.011 0.000 0.959 52 D HN 0.112 nan 8.370 nan 0.000 0.452 53 A N 1.199 124.018 122.820 -0.002 0.000 1.883 53 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 53 A C 2.648 180.240 177.584 0.014 0.000 1.186 53 A CA 1.413 53.454 52.037 0.008 0.000 0.624 53 A CB -0.922 18.086 19.000 0.013 0.000 0.822 53 A HN 0.128 nan 8.150 nan 0.000 0.444 54 V N 0.089 120.009 119.914 0.009 0.000 2.252 54 V HA -0.349 3.770 4.120 -0.002 0.000 0.249 54 V C 2.720 178.818 176.094 0.008 0.000 1.056 54 V CA 2.288 64.595 62.300 0.011 0.000 1.022 54 V CB -0.721 31.095 31.823 -0.012 0.000 0.641 54 V HN 0.530 nan 8.190 nan 0.000 0.445 55 M N 0.111 119.708 119.600 -0.006 0.000 2.200 55 M HA 0.009 4.488 4.480 -0.002 0.000 0.265 55 M C 2.335 178.632 176.300 -0.005 0.000 1.066 55 M CA 1.849 57.143 55.300 -0.010 0.000 1.127 55 M CB -1.911 30.677 32.600 -0.020 0.000 1.379 55 M HN 0.442 nan 8.290 nan 0.000 0.420 56 G N 1.073 109.871 108.800 -0.003 0.000 2.545 56 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 56 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 56 G C 0.860 175.760 174.900 0.001 0.000 1.218 56 G CA 0.296 45.394 45.100 -0.003 0.000 0.787 56 G HN 0.480 nan 8.290 nan 0.000 0.571 57 N N 1.672 120.379 118.700 0.012 0.000 1.661 57 N HA -0.097 4.642 4.740 -0.002 0.000 0.331 57 N C -1.363 174.149 175.510 0.004 0.000 1.293 57 N CA 0.219 53.281 53.050 0.019 0.000 0.828 57 N CB 1.117 39.639 38.487 0.058 0.000 1.096 57 N HN 0.165 nan 8.380 nan 0.000 0.505 58 P HA 0.013 nan 4.420 nan 0.000 0.245 58 P C 0.460 177.719 177.300 -0.068 0.000 1.206 58 P CA 0.667 63.746 63.100 -0.034 0.000 0.781 58 P CB 0.495 32.172 31.700 -0.037 0.000 0.994 59 K N -0.208 120.111 120.400 -0.134 0.000 2.076 59 K HA -0.000 4.319 4.320 -0.002 0.000 0.204 59 K C 2.091 178.595 176.600 -0.159 0.000 1.051 59 K CA 0.712 56.787 56.287 -0.354 0.000 0.949 59 K CB -1.369 30.665 32.500 -0.776 0.000 0.726 59 K HN -0.124 nan 8.250 nan 0.000 0.443 60 V N 1.802 121.778 119.914 0.104 0.000 2.231 60 V HA -0.362 3.757 4.120 -0.002 0.000 0.250 60 V C 1.992 178.170 176.094 0.141 0.000 1.058 60 V CA 1.970 64.423 62.300 0.254 0.000 1.022 60 V CB -0.380 31.525 31.823 0.136 0.000 0.640 60 V HN 0.296 nan 8.190 nan 0.000 0.445 61 K N -0.239 120.198 120.400 0.061 0.000 2.097 61 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 61 K C 2.218 178.848 176.600 0.049 0.000 1.049 61 K CA 1.412 57.719 56.287 0.034 0.000 0.933 61 K CB -0.374 32.130 32.500 0.006 0.000 0.717 61 K HN 0.508 nan 8.250 nan 0.000 0.442 62 A N 0.546 123.397 122.820 0.052 0.000 1.898 62 A HA -0.163 4.156 4.320 -0.002 0.000 0.214 62 A C 1.970 179.647 177.584 0.155 0.000 1.183 62 A CA 1.462 53.536 52.037 0.063 0.000 0.622 62 A CB -0.579 18.428 19.000 0.011 0.000 0.824 62 A HN 0.314 nan 8.150 nan 0.000 0.444 63 H N 0.031 119.163 119.070 0.103 0.000 2.326 63 H HA 0.010 4.565 4.556 -0.002 0.000 0.301 63 H C 2.184 177.629 175.328 0.194 0.000 1.081 63 H CA 1.699 57.875 56.048 0.214 0.000 1.334 63 H CB -0.857 29.185 29.762 0.466 0.000 1.385 63 H HN 0.292 nan 8.280 nan 0.000 0.504 64 G N 0.856 109.683 108.800 0.045 0.000 2.475 64 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.220 64 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.220 64 G C 1.724 176.641 174.900 0.027 0.000 1.125 64 G CA 0.922 46.002 45.100 -0.034 0.000 0.755 64 G HN 0.419 nan 8.290 nan 0.000 0.565 65 K N 0.260 120.696 120.400 0.061 0.000 2.057 65 K HA -0.055 4.264 4.320 -0.002 0.000 0.207 65 K C 2.589 179.253 176.600 0.106 0.000 1.049 65 K CA 1.167 57.498 56.287 0.073 0.000 0.931 65 K CB -0.117 32.420 32.500 0.062 0.000 0.714 65 K HN 0.259 nan 8.250 nan 0.000 0.440 66 K N 0.557 121.031 120.400 0.124 0.000 2.057 66 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 66 K C 2.088 178.776 176.600 0.146 0.000 1.050 66 K CA 1.175 57.548 56.287 0.144 0.000 0.935 66 K CB -0.211 32.411 32.500 0.204 0.000 0.715 66 K HN -0.047 nan 8.250 nan 0.000 0.439 67 V N 2.446 122.431 119.914 0.119 0.000 2.380 67 V HA -0.254 3.865 4.120 -0.002 0.000 0.251 67 V C 2.260 178.577 176.094 0.371 0.000 1.063 67 V CA 1.464 63.867 62.300 0.173 0.000 1.055 67 V CB -0.529 31.358 31.823 0.107 0.000 0.657 67 V HN 0.365 nan 8.190 nan 0.000 0.455 68 L N 0.620 122.050 121.223 0.345 0.000 2.217 68 L HA 0.013 4.352 4.340 -0.002 0.000 0.211 68 L C 2.353 179.494 176.870 0.452 0.000 1.107 68 L CA 1.880 56.996 54.840 0.460 0.000 0.783 68 L CB -1.164 41.059 42.059 0.272 0.000 0.919 68 L HN 0.448 nan 8.230 nan 0.000 0.442 69 G N -0.745 108.227 108.800 0.287 0.000 2.408 69 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 69 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 69 G C 1.706 176.703 174.900 0.161 0.000 1.150 69 G CA 0.724 45.953 45.100 0.215 0.000 0.776 69 G HN 0.505 nan 8.290 nan 0.000 0.542 70 A N 0.674 123.560 122.820 0.109 0.000 1.883 70 A HA 0.037 4.356 4.320 -0.002 0.000 0.217 70 A C 2.138 179.772 177.584 0.084 0.000 1.186 70 A CA 1.453 53.443 52.037 -0.079 0.000 0.624 70 A CB -0.650 18.279 19.000 -0.117 0.000 0.822 70 A HN 0.282 nan 8.150 nan 0.000 0.444 71 F N 1.252 121.371 119.950 0.281 0.000 2.161 71 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 71 F C 2.711 178.527 175.800 0.026 0.000 1.089 71 F CA 1.830 59.965 58.000 0.225 0.000 1.282 71 F CB -0.249 38.853 39.000 0.170 0.000 1.010 71 F HN 0.206 nan 8.300 nan 0.000 0.485 72 S N -0.968 114.876 115.700 0.240 0.000 2.446 72 S HA -0.109 4.360 4.470 -0.002 0.000 0.225 72 S C 1.418 176.044 174.600 0.043 0.000 1.016 72 S CA 0.865 59.124 58.200 0.100 0.000 0.943 72 S CB -0.233 63.142 63.200 0.292 0.000 0.786 72 S HN 0.296 nan 8.310 nan 0.000 0.508 73 D N 1.992 122.416 120.400 0.040 0.000 2.144 73 D HA 0.006 4.645 4.640 -0.002 0.000 0.200 73 D C 2.140 178.478 176.300 0.062 0.000 0.978 73 D CA 1.182 55.184 54.000 0.004 0.000 0.833 73 D CB -0.726 39.989 40.800 -0.141 0.000 0.961 73 D HN 0.475 nan 8.370 nan 0.000 0.470 74 G N 0.442 109.327 108.800 0.143 0.000 2.402 74 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.216 74 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.216 74 G C 1.665 176.595 174.900 0.050 0.000 1.162 74 G CA 0.171 45.426 45.100 0.257 0.000 0.777 74 G HN 0.260 nan 8.290 nan 0.000 0.539 75 L N 0.640 121.826 121.223 -0.063 0.000 2.291 75 L HA 0.107 4.446 4.340 -0.002 0.000 0.214 75 L C 3.164 179.936 176.870 -0.164 0.000 1.120 75 L CA 0.714 55.447 54.840 -0.178 0.000 0.799 75 L CB -0.117 41.724 42.059 -0.364 0.000 0.925 75 L HN 0.291 nan 8.230 nan 0.000 0.446 76 A N -1.369 121.337 122.820 -0.190 0.000 1.935 76 A HA -0.028 4.291 4.320 -0.002 0.000 0.214 76 A C 0.865 178.123 177.584 -0.543 0.000 1.178 76 A CA 0.692 52.504 52.037 -0.374 0.000 0.640 76 A CB -0.121 18.594 19.000 -0.475 0.000 0.825 76 A HN 0.400 nan 8.150 nan 0.000 0.447 77 H N -0.680 118.380 119.070 -0.017 0.000 2.423 77 H HA 0.353 4.908 4.556 -0.002 0.000 0.237 77 H C -0.247 175.077 175.328 -0.007 0.000 1.391 77 H CA -0.484 55.555 56.048 -0.014 0.000 1.453 77 H CB 0.878 30.631 29.762 -0.014 0.000 1.484 77 H HN 0.204 nan 8.280 nan 0.000 0.505 78 L N 1.073 122.315 121.223 0.031 0.000 2.529 78 L HA 0.059 4.398 4.340 -0.002 0.000 0.223 78 L C 1.453 178.309 176.870 -0.022 0.000 1.113 78 L CA 0.948 55.785 54.840 -0.004 0.000 0.861 78 L CB 0.182 42.207 42.059 -0.056 0.000 1.012 78 L HN 0.383 nan 8.230 nan 0.000 0.461 79 D N -0.976 119.418 120.400 -0.010 0.000 2.183 79 D HA -0.060 4.579 4.640 -0.002 0.000 0.205 79 D C 0.727 177.007 176.300 -0.034 0.000 0.962 79 D CA 0.508 54.483 54.000 -0.042 0.000 0.849 79 D CB 0.179 40.968 40.800 -0.017 0.000 0.978 79 D HN 0.253 nan 8.370 nan 0.000 0.488 80 N N 0.518 119.225 118.700 0.011 0.000 2.442 80 N HA 0.207 4.946 4.740 -0.002 0.000 0.274 80 N C -0.197 175.338 175.510 0.041 0.000 1.002 80 N CA -0.173 52.881 53.050 0.007 0.000 0.910 80 N CB 2.323 40.806 38.487 -0.006 0.000 1.244 80 N HN 0.006 nan 8.380 nan 0.000 0.492 81 L N 3.411 124.656 121.223 0.037 0.000 2.854 81 L HA 0.255 4.594 4.340 -0.002 0.000 0.249 81 L C 2.030 178.959 176.870 0.098 0.000 1.091 81 L CA -0.092 54.803 54.840 0.090 0.000 0.935 81 L CB 0.096 42.180 42.059 0.042 0.000 1.367 81 L HN 0.374 nan 8.230 nan 0.000 0.524 82 K N 0.194 120.616 120.400 0.036 0.000 2.057 82 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 82 K C 1.815 178.395 176.600 -0.033 0.000 1.049 82 K CA 1.545 57.834 56.287 0.004 0.000 0.931 82 K CB -0.508 31.986 32.500 -0.010 0.000 0.714 82 K HN 0.405 nan 8.250 nan 0.000 0.440 83 G N 0.866 109.643 108.800 -0.038 0.000 2.394 83 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.214 83 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.214 83 G C 1.525 176.394 174.900 -0.052 0.000 1.176 83 G CA 1.249 46.310 45.100 -0.065 0.000 0.786 83 G HN 0.235 nan 8.290 nan 0.000 0.533 84 T N 1.094 115.636 114.554 -0.020 0.000 2.653 84 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 84 T C 1.798 176.435 174.700 -0.106 0.000 1.035 84 T CA 1.285 63.357 62.100 -0.047 0.000 1.154 84 T CB -0.345 68.564 68.868 0.069 0.000 0.862 84 T HN 0.210 nan 8.240 nan 0.000 0.441 85 F N 0.831 120.737 119.950 -0.072 0.000 2.765 85 F HA 0.509 5.035 4.527 -0.002 0.000 0.302 85 F C 2.142 177.902 175.800 -0.068 0.000 1.111 85 F CA -0.494 57.464 58.000 -0.070 0.000 1.359 85 F CB -0.539 38.414 39.000 -0.079 0.000 1.097 85 F HN 0.106 nan 8.300 nan 0.000 0.577 86 A N 0.097 122.936 122.820 0.031 0.000 1.884 86 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 86 A C 2.329 179.894 177.584 -0.031 0.000 1.197 86 A CA 2.792 54.803 52.037 -0.043 0.000 0.637 86 A CB -1.253 17.691 19.000 -0.094 0.000 0.827 86 A HN 0.324 nan 8.150 nan 0.000 0.450 87 T N 0.120 114.652 114.554 -0.038 0.000 2.777 87 T HA -0.067 4.282 4.350 -0.002 0.000 0.266 87 T C 1.664 176.366 174.700 0.005 0.000 1.040 87 T CA 1.621 63.703 62.100 -0.030 0.000 1.141 87 T CB -0.352 68.489 68.868 -0.046 0.000 0.868 87 T HN 0.288 nan 8.240 nan 0.000 0.444 88 L N 1.092 122.333 121.223 0.031 0.000 2.217 88 L HA 0.099 4.438 4.340 -0.002 0.000 0.211 88 L C 2.661 179.639 176.870 0.179 0.000 1.107 88 L CA 0.958 55.864 54.840 0.109 0.000 0.783 88 L CB -1.098 41.031 42.059 0.116 0.000 0.919 88 L HN 0.184 nan 8.230 nan 0.000 0.442 89 S N -0.427 115.358 115.700 0.141 0.000 2.356 89 S HA -0.244 4.225 4.470 -0.002 0.000 0.223 89 S C 2.077 176.707 174.600 0.050 0.000 1.032 89 S CA 1.470 59.746 58.200 0.127 0.000 1.005 89 S CB -0.155 63.092 63.200 0.079 0.000 0.867 89 S HN 0.554 nan 8.310 nan 0.000 0.449 90 E N 0.317 120.520 120.200 0.005 0.000 2.058 90 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 90 E C 2.119 178.695 176.600 -0.039 0.000 0.997 90 E CA 1.529 57.907 56.400 -0.038 0.000 0.801 90 E CB -0.270 29.408 29.700 -0.037 0.000 0.746 90 E HN 0.552 nan 8.360 nan 0.000 0.450 91 L N -0.380 120.841 121.223 -0.004 0.000 1.970 91 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 91 L C 2.613 179.452 176.870 -0.052 0.000 1.071 91 L CA 1.958 56.780 54.840 -0.031 0.000 0.751 91 L CB -0.628 41.421 42.059 -0.017 0.000 0.889 91 L HN 0.236 nan 8.230 nan 0.000 0.432 92 H N -1.648 117.427 119.070 0.009 0.000 2.357 92 H HA -0.125 4.430 4.556 -0.002 0.000 0.301 92 H C 2.289 177.645 175.328 0.048 0.000 1.082 92 H CA 1.757 57.840 56.048 0.058 0.000 1.342 92 H CB -0.109 29.726 29.762 0.120 0.000 1.389 92 H HN 0.361 nan 8.280 nan 0.000 0.511 93 C N 0.328 119.649 119.300 0.035 0.000 3.206 93 C HA -0.123 4.336 4.460 -0.002 0.000 0.294 93 C C 2.341 177.031 174.990 -0.499 0.000 1.244 93 C CA 1.154 59.937 59.018 -0.391 0.000 1.787 93 C CB -0.464 26.869 27.740 -0.677 0.000 2.096 93 C HN 0.644 nan 8.230 nan 0.000 0.449 94 D N 0.049 120.186 120.400 -0.439 0.000 2.234 94 D HA -0.067 4.572 4.640 -0.002 0.000 0.205 94 D C 2.028 178.047 176.300 -0.469 0.000 0.962 94 D CA 0.977 54.700 54.000 -0.460 0.000 0.855 94 D CB -0.379 40.297 40.800 -0.208 0.000 0.951 94 D HN 0.556 nan 8.370 nan 0.000 0.500 95 K N 0.328 120.564 120.400 -0.273 0.000 2.044 95 K HA 0.056 4.374 4.320 -0.002 0.000 0.204 95 K C 2.000 178.562 176.600 -0.064 0.000 1.045 95 K CA 0.477 56.689 56.287 -0.125 0.000 0.951 95 K CB -0.011 32.444 32.500 -0.074 0.000 0.738 95 K HN -0.026 nan 8.250 nan 0.000 0.443 96 L N -0.119 121.058 121.223 -0.076 0.000 2.307 96 L HA 0.072 4.411 4.340 -0.002 0.000 0.211 96 L C -0.074 176.973 176.870 0.294 0.000 1.099 96 L CA 0.469 55.356 54.840 0.079 0.000 0.816 96 L CB -0.293 41.752 42.059 -0.024 0.000 0.952 96 L HN 0.397 nan 8.230 nan 0.000 0.455 97 H N -1.472 117.749 119.070 0.252 0.000 2.677 97 H HA -0.108 4.447 4.556 -0.002 0.000 0.321 97 H C -0.607 174.958 175.328 0.395 0.000 1.171 97 H CA -0.051 56.198 56.048 0.336 0.000 1.139 97 H CB -1.703 28.217 29.762 0.262 0.000 1.515 97 H HN 0.010 nan 8.280 nan 0.000 0.423 98 V N 0.119 120.220 119.914 0.311 0.000 2.461 98 V HA 0.043 4.162 4.120 -0.002 0.000 0.275 98 V C 1.115 177.289 176.094 0.134 0.000 1.047 98 V CA -0.576 61.722 62.300 -0.003 0.000 0.955 98 V CB 1.510 33.373 31.823 0.068 0.000 0.988 98 V HN 0.455 nan 8.190 nan 0.000 0.471 99 D N 7.311 127.720 120.400 0.016 0.000 2.493 99 D HA 0.036 4.675 4.640 -0.002 0.000 0.240 99 D C -1.289 174.867 176.300 -0.240 0.000 1.142 99 D CA -1.097 52.805 54.000 -0.163 0.000 0.872 99 D CB 1.914 42.639 40.800 -0.124 0.000 1.173 99 D HN 0.333 nan 8.370 nan 0.000 0.467 100 P HA -0.146 nan 4.420 nan 0.000 0.225 100 P C 0.965 178.045 177.300 -0.365 0.000 1.148 100 P CA 0.756 63.288 63.100 -0.947 0.000 0.779 100 P CB 0.394 31.605 31.700 -0.816 0.000 0.780 101 E N 1.303 121.387 120.200 -0.193 0.000 2.110 101 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 101 E C 1.820 178.441 176.600 0.036 0.000 0.988 101 E CA 1.370 57.724 56.400 -0.078 0.000 0.804 101 E CB -0.882 28.757 29.700 -0.102 0.000 0.745 101 E HN 0.152 nan 8.360 nan 0.000 0.458 102 N N -0.205 118.568 118.700 0.122 0.000 2.364 102 N HA -0.149 4.590 4.740 -0.002 0.000 0.183 102 N C 1.232 176.912 175.510 0.284 0.000 1.022 102 N CA 0.954 54.127 53.050 0.206 0.000 0.883 102 N CB -0.268 38.361 38.487 0.236 0.000 0.965 102 N HN 0.252 nan 8.380 nan 0.000 0.438 103 F N 1.393 121.324 119.950 -0.033 0.000 2.325 103 F HA 0.044 4.571 4.527 -0.001 0.000 0.299 103 F C 2.496 178.298 175.800 0.004 0.000 1.090 103 F CA 0.312 58.295 58.000 -0.029 0.000 1.392 103 F CB -0.566 38.398 39.000 -0.061 0.000 1.053 103 F HN 0.029 nan 8.300 nan 0.000 0.521 104 R N 0.780 121.396 120.500 0.192 0.000 2.062 104 R HA -0.050 4.289 4.340 -0.002 0.000 0.226 104 R C 2.131 178.488 176.300 0.095 0.000 1.125 104 R CA 0.902 57.071 56.100 0.114 0.000 0.966 104 R CB -0.403 29.935 30.300 0.063 0.000 0.861 104 R HN 0.271 nan 8.270 nan 0.000 0.433 105 L N 1.069 122.321 121.223 0.049 0.000 2.042 105 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 105 L C 2.641 179.573 176.870 0.103 0.000 1.076 105 L CA 1.118 55.952 54.840 -0.011 0.000 0.749 105 L CB -0.519 41.352 42.059 -0.312 0.000 0.893 105 L HN 0.275 nan 8.230 nan 0.000 0.432 106 L N -0.015 121.276 121.223 0.113 0.000 2.056 106 L HA -0.087 4.252 4.340 -0.002 0.000 0.207 106 L C 2.460 179.416 176.870 0.143 0.000 1.078 106 L CA 1.615 56.536 54.840 0.136 0.000 0.749 106 L CB -0.584 41.543 42.059 0.113 0.000 0.901 106 L HN 0.205 nan 8.230 nan 0.000 0.433 107 G N -0.819 108.078 108.800 0.161 0.000 2.450 107 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.220 107 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.220 107 G C 1.263 176.239 174.900 0.126 0.000 1.130 107 G CA 1.199 46.398 45.100 0.165 0.000 0.760 107 G HN 0.532 nan 8.290 nan 0.000 0.557 108 N N -0.009 118.768 118.700 0.128 0.000 2.132 108 N HA -0.069 4.670 4.740 -0.002 0.000 0.187 108 N C 2.479 178.057 175.510 0.113 0.000 1.038 108 N CA 1.398 54.524 53.050 0.128 0.000 0.846 108 N CB -0.175 38.395 38.487 0.139 0.000 1.012 108 N HN 0.223 nan 8.380 nan 0.000 0.429 109 V N 0.498 120.492 119.914 0.134 0.000 2.546 109 V HA -0.160 3.959 4.120 -0.002 0.000 0.254 109 V C 1.843 177.959 176.094 0.037 0.000 1.076 109 V CA 1.435 63.794 62.300 0.100 0.000 1.087 109 V CB -0.858 31.047 31.823 0.137 0.000 0.674 109 V HN 0.356 nan 8.190 nan 0.000 0.470 110 L N -0.213 121.024 121.223 0.022 0.000 2.341 110 L HA 0.088 4.427 4.340 -0.002 0.000 0.214 110 L C 2.405 179.232 176.870 -0.072 0.000 1.115 110 L CA 1.476 56.290 54.840 -0.044 0.000 0.820 110 L CB -0.166 41.833 42.059 -0.100 0.000 0.944 110 L HN 0.319 nan 8.230 nan 0.000 0.452 111 V N -0.047 119.864 119.914 -0.006 0.000 2.427 111 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 111 V C 2.796 178.815 176.094 -0.126 0.000 1.051 111 V CA 1.694 63.998 62.300 0.008 0.000 1.048 111 V CB -0.566 31.377 31.823 0.200 0.000 0.666 111 V HN 0.559 nan 8.190 nan 0.000 0.456 112 C N -0.723 118.552 119.300 -0.042 0.000 2.429 112 C HA -0.118 4.341 4.460 -0.002 0.000 0.277 112 C C 2.730 177.659 174.990 -0.102 0.000 1.262 112 C CA 0.721 59.706 59.018 -0.056 0.000 1.733 112 C CB -0.945 26.793 27.740 -0.003 0.000 2.010 112 C HN 0.429 nan 8.230 nan 0.000 0.483 113 V N 0.945 120.802 119.914 -0.095 0.000 2.343 113 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 113 V C 2.345 178.367 176.094 -0.121 0.000 1.051 113 V CA 1.896 64.154 62.300 -0.070 0.000 1.036 113 V CB -0.556 31.236 31.823 -0.052 0.000 0.654 113 V HN 0.554 nan 8.190 nan 0.000 0.451 114 L N -0.051 120.987 121.223 -0.309 0.000 2.093 114 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 114 L C 2.697 179.152 176.870 -0.690 0.000 1.085 114 L CA 1.492 56.038 54.840 -0.491 0.000 0.755 114 L CB -0.778 40.720 42.059 -0.935 0.000 0.904 114 L HN 0.336 nan 8.230 nan 0.000 0.435 115 A N -0.842 121.443 122.820 -0.892 0.000 1.908 115 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 115 A C 2.273 179.811 177.584 -0.076 0.000 1.181 115 A CA 1.854 53.649 52.037 -0.404 0.000 0.627 115 A CB -0.796 18.131 19.000 -0.123 0.000 0.818 115 A HN 0.449 nan 8.150 nan 0.000 0.445 116 H N -0.924 118.027 119.070 -0.198 0.000 2.389 116 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 116 H C 1.078 176.249 175.328 -0.262 0.000 1.081 116 H CA 1.793 57.710 56.048 -0.219 0.000 1.345 116 H CB -0.283 29.312 29.762 -0.279 0.000 1.393 116 H HN 0.732 nan 8.280 nan 0.000 0.520 117 H N -1.941 117.119 119.070 -0.016 0.000 2.520 117 H HA 0.139 4.694 4.556 -0.002 0.000 0.284 117 H C 0.395 175.476 175.328 -0.411 0.000 1.037 117 H CA -0.017 55.900 56.048 -0.218 0.000 1.168 117 H CB 0.345 29.914 29.762 -0.321 0.000 1.497 117 H HN 0.192 nan 8.280 nan 0.000 0.547 118 F N -1.885 118.072 119.950 0.011 0.000 2.835 118 F HA 0.229 4.756 4.527 -0.001 0.000 0.341 118 F C 1.825 177.663 175.800 0.064 0.000 0.940 118 F CA 0.432 58.455 58.000 0.039 0.000 1.125 118 F CB 0.604 39.638 39.000 0.057 0.000 0.974 118 F HN 0.254 nan 8.300 nan 0.000 0.601 119 G N 1.565 110.493 108.800 0.213 0.000 2.574 119 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.286 119 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.286 119 G C 0.946 175.963 174.900 0.195 0.000 1.212 119 G CA 0.606 45.795 45.100 0.149 0.000 0.979 119 G HN 0.278 nan 8.290 nan 0.000 0.557 120 K N 1.902 122.383 120.400 0.135 0.000 2.442 120 K HA -0.040 4.279 4.320 -0.002 0.000 0.199 120 K C 2.296 178.975 176.600 0.131 0.000 1.044 120 K CA 1.764 58.120 56.287 0.115 0.000 0.941 120 K CB -0.129 32.415 32.500 0.073 0.000 0.759 120 K HN 0.756 nan 8.250 nan 0.000 0.472 121 E N -0.027 120.285 120.200 0.185 0.000 2.478 121 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 121 E C 0.142 176.860 176.600 0.197 0.000 1.045 121 E CA 0.038 56.547 56.400 0.183 0.000 0.868 121 E CB -0.038 29.797 29.700 0.225 0.000 0.885 121 E HN 0.135 nan 8.360 nan 0.000 0.505 122 F N 4.358 124.347 119.950 0.064 0.000 2.626 122 F HA 0.125 4.652 4.527 -0.002 0.000 0.353 122 F C 0.284 176.092 175.800 0.014 0.000 1.230 122 F CA -0.671 57.329 58.000 -0.001 0.000 1.298 122 F CB -0.371 38.636 39.000 0.012 0.000 1.670 122 F HN -0.104 nan 8.300 nan 0.000 0.633 123 T N 1.587 116.051 114.554 -0.151 0.000 2.802 123 T HA 0.152 4.501 4.350 -0.002 0.000 0.305 123 T C -1.608 172.949 174.700 -0.238 0.000 1.053 123 T CA -1.316 60.706 62.100 -0.128 0.000 1.058 123 T CB 1.042 69.868 68.868 -0.070 0.000 0.988 123 T HN 0.175 nan 8.240 nan 0.000 0.539 124 P HA -0.014 nan 4.420 nan 0.000 0.215 124 P C -1.378 175.838 177.300 -0.140 0.000 1.153 124 P CA 1.144 64.168 63.100 -0.128 0.000 0.853 124 P CB -1.127 30.538 31.700 -0.057 0.000 0.788 125 P HA -0.067 nan 4.420 nan 0.000 0.219 125 P C 1.654 178.888 177.300 -0.109 0.000 1.150 125 P CA 0.960 64.009 63.100 -0.085 0.000 0.814 125 P CB -0.440 31.226 31.700 -0.057 0.000 0.787 126 V N 0.354 120.167 119.914 -0.168 0.000 2.427 126 V HA -0.234 3.884 4.120 -0.002 0.000 0.248 126 V C 2.880 178.814 176.094 -0.267 0.000 1.051 126 V CA 1.839 64.034 62.300 -0.174 0.000 1.048 126 V CB -1.208 30.489 31.823 -0.210 0.000 0.666 126 V HN 0.177 nan 8.190 nan 0.000 0.456 127 Q N 0.053 119.513 119.800 -0.566 0.000 2.096 127 Q HA -0.233 4.106 4.340 -0.002 0.000 0.204 127 Q C 2.261 178.223 176.000 -0.063 0.000 0.982 127 Q CA 2.069 57.605 55.803 -0.444 0.000 0.850 127 Q CB -0.284 28.239 28.738 -0.358 0.000 0.901 127 Q HN 0.621 nan 8.270 nan 0.000 0.422 128 A N 0.913 123.689 122.820 -0.072 0.000 1.883 128 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 128 A C 2.305 179.888 177.584 -0.002 0.000 1.186 128 A CA 2.019 54.044 52.037 -0.020 0.000 0.624 128 A CB -1.127 17.853 19.000 -0.032 0.000 0.822 128 A HN 0.593 nan 8.150 nan 0.000 0.444 129 A N -1.690 121.117 122.820 -0.023 0.000 1.873 129 A HA -0.077 4.242 4.320 -0.002 0.000 0.215 129 A C 2.064 179.598 177.584 -0.085 0.000 1.186 129 A CA 1.519 53.517 52.037 -0.065 0.000 0.616 129 A CB -0.881 18.053 19.000 -0.110 0.000 0.823 129 A HN 0.572 nan 8.150 nan 0.000 0.442 130 Y N 0.492 120.791 120.300 -0.002 0.000 2.384 130 Y HA -0.201 4.348 4.550 -0.002 0.000 0.289 130 Y C 2.730 178.674 175.900 0.073 0.000 1.152 130 Y CA 1.661 59.800 58.100 0.065 0.000 1.258 130 Y CB 0.031 38.606 38.460 0.192 0.000 0.979 130 Y HN 0.373 nan 8.280 nan 0.000 0.549 131 Q N -0.144 119.757 119.800 0.169 0.000 2.212 131 Q HA -0.108 4.231 4.340 -0.002 0.000 0.199 131 Q C 1.967 178.009 176.000 0.071 0.000 0.950 131 Q CA 0.889 56.765 55.803 0.122 0.000 0.863 131 Q CB -0.094 28.701 28.738 0.094 0.000 0.944 131 Q HN 0.451 nan 8.270 nan 0.000 0.465 132 K N 0.203 120.623 120.400 0.033 0.000 2.002 132 K HA -0.095 4.224 4.320 -0.002 0.000 0.209 132 K C 2.228 178.827 176.600 -0.002 0.000 1.048 132 K CA 1.176 57.469 56.287 0.009 0.000 0.930 132 K CB -0.179 32.315 32.500 -0.010 0.000 0.714 132 K HN -0.070 nan 8.250 nan 0.000 0.438 133 V N 0.621 120.515 119.914 -0.034 0.000 2.231 133 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 133 V C 2.110 178.221 176.094 0.029 0.000 1.054 133 V CA 1.998 64.269 62.300 -0.050 0.000 1.015 133 V CB -0.438 31.291 31.823 -0.157 0.000 0.638 133 V HN 0.244 nan 8.190 nan 0.000 0.444 134 V N -0.204 119.772 119.914 0.104 0.000 2.626 134 V HA -0.136 3.983 4.120 -0.002 0.000 0.252 134 V C 2.419 178.585 176.094 0.119 0.000 1.067 134 V CA 1.965 64.377 62.300 0.187 0.000 1.081 134 V CB -0.211 31.740 31.823 0.213 0.000 0.686 134 V HN 0.514 nan 8.190 nan 0.000 0.468 135 A N -0.062 122.802 122.820 0.073 0.000 1.929 135 A HA 0.090 4.408 4.320 -0.002 0.000 0.216 135 A C 2.313 179.904 177.584 0.013 0.000 1.176 135 A CA 1.433 53.500 52.037 0.051 0.000 0.628 135 A CB -1.150 17.878 19.000 0.046 0.000 0.816 135 A HN 0.619 nan 8.150 nan 0.000 0.444 136 G N -0.730 108.063 108.800 -0.012 0.000 2.484 136 G HA2 0.016 3.975 3.960 -0.002 0.000 0.218 136 G HA3 0.016 3.975 3.960 -0.002 0.000 0.218 136 G C 1.377 176.196 174.900 -0.135 0.000 1.130 136 G CA 1.086 46.159 45.100 -0.045 0.000 0.784 136 G HN 0.286 nan 8.290 nan 0.000 0.543 137 V N 1.323 121.113 119.914 -0.206 0.000 2.379 137 V HA -0.073 4.046 4.120 -0.002 0.000 0.245 137 V C 3.261 179.134 176.094 -0.369 0.000 1.044 137 V CA 1.868 63.858 62.300 -0.516 0.000 1.036 137 V CB -0.645 30.870 31.823 -0.513 0.000 0.664 137 V HN 0.429 nan 8.190 nan 0.000 0.453 138 A N 0.151 122.906 122.820 -0.107 0.000 1.972 138 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 138 A C 2.056 179.660 177.584 0.033 0.000 1.169 138 A CA 1.860 53.930 52.037 0.054 0.000 0.635 138 A CB -0.553 18.520 19.000 0.121 0.000 0.810 138 A HN 0.573 nan 8.150 nan 0.000 0.446 139 N N 0.160 118.857 118.700 -0.006 0.000 2.250 139 N HA -0.007 4.732 4.740 -0.002 0.000 0.181 139 N C 1.868 177.370 175.510 -0.013 0.000 1.017 139 N CA 1.281 54.353 53.050 0.036 0.000 0.866 139 N CB -0.412 38.121 38.487 0.078 0.000 0.985 139 N HN 0.438 nan 8.380 nan 0.000 0.429 140 A N 0.927 123.710 122.820 -0.060 0.000 1.930 140 A HA -0.006 4.313 4.320 -0.002 0.000 0.217 140 A C 2.198 179.785 177.584 0.005 0.000 1.175 140 A CA 0.806 52.820 52.037 -0.038 0.000 0.627 140 A CB -0.473 18.463 19.000 -0.107 0.000 0.815 140 A HN 0.206 nan 8.150 nan 0.000 0.443 141 L N -1.395 119.824 121.223 -0.008 0.000 2.418 141 L HA 0.033 4.372 4.340 -0.002 0.000 0.218 141 L C 2.338 179.325 176.870 0.194 0.000 1.125 141 L CA 0.772 55.706 54.840 0.156 0.000 0.835 141 L CB -0.184 41.996 42.059 0.202 0.000 0.953 141 L HN 0.436 nan 8.230 nan 0.000 0.454 142 A N -1.976 120.826 122.820 -0.030 0.000 2.379 142 A HA -0.064 4.255 4.320 -0.002 0.000 0.236 142 A C 1.854 179.207 177.584 -0.385 0.000 1.272 142 A CA -0.133 51.802 52.037 -0.169 0.000 0.886 142 A CB -0.621 18.217 19.000 -0.270 0.000 0.962 142 A HN 0.336 nan 8.150 nan 0.000 0.504 143 H N 1.364 120.185 119.070 -0.414 0.000 2.321 143 H HA -0.010 4.545 4.556 -0.002 0.000 0.300 143 H C 0.549 175.727 175.328 -0.251 0.000 1.087 143 H CA 1.526 57.311 56.048 -0.438 0.000 1.319 143 H CB 0.042 29.686 29.762 -0.198 0.000 1.379 143 H HN 0.392 nan 8.280 nan 0.000 0.501 144 K N 0.124 120.514 120.400 -0.016 0.000 3.025 144 K HA -0.041 4.278 4.320 -0.002 0.000 0.260 144 K C -0.180 176.250 176.600 -0.284 0.000 1.023 144 K CA 0.039 56.270 56.287 -0.093 0.000 1.194 144 K CB 0.153 32.577 32.500 -0.127 0.000 1.094 144 K HN 0.356 nan 8.250 nan 0.000 0.460 145 Y N -1.965 118.283 120.300 -0.086 0.000 2.438 145 Y HA 0.116 4.664 4.550 -0.002 0.000 0.274 145 Y C 0.763 176.698 175.900 0.058 0.000 1.085 145 Y CA -0.513 57.575 58.100 -0.021 0.000 1.199 145 Y CB 0.291 38.726 38.460 -0.042 0.000 1.317 145 Y HN 0.118 nan 8.280 nan 0.000 0.545 146 H N 0.000 119.052 119.070 -0.030 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 146 H CB 0.000 29.620 29.762 -0.237 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496