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 1hab_1_B 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 0.000 176.145 176.094 0.084 0.000 1.182 1 V CA 0.000 62.327 62.300 0.044 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 H N 2.423 121.480 119.070 -0.022 0.000 2.390 2 H HA 0.408 4.964 4.556 -0.001 0.000 0.314 2 H C 0.123 175.429 175.328 -0.036 0.000 1.053 2 H CA 1.304 57.337 56.048 -0.025 0.000 1.353 2 H CB 0.208 29.959 29.762 -0.019 0.000 1.464 2 H HN 0.684 nan 8.280 nan 0.000 0.571 3 L N 2.258 123.358 121.223 -0.204 0.000 2.443 3 L HA -0.148 4.191 4.340 -0.001 0.000 0.645 3 L C 0.219 176.867 176.870 -0.371 0.000 1.007 3 L CA 0.851 55.543 54.840 -0.246 0.000 1.350 3 L CB -2.062 39.896 42.059 -0.168 0.000 2.011 3 L HN 0.809 nan 8.230 nan 0.000 0.954 4 T N 1.047 115.403 114.554 -0.331 0.000 2.946 4 T HA 0.270 4.620 4.350 -0.001 0.000 0.311 4 T C -1.128 173.466 174.700 -0.176 0.000 1.063 4 T CA -0.744 61.199 62.100 -0.262 0.000 1.139 4 T CB 1.120 69.896 68.868 -0.154 0.000 0.994 4 T HN 0.391 nan 8.240 nan 0.000 0.547 5 P HA -0.126 nan 4.420 nan 0.000 0.222 5 P C 1.399 178.648 177.300 -0.085 0.000 1.142 5 P CA 0.934 63.971 63.100 -0.105 0.000 0.788 5 P CB 0.077 31.729 31.700 -0.081 0.000 0.767 6 E N -0.495 119.656 120.200 -0.082 0.000 2.170 6 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 6 E C 1.629 178.180 176.600 -0.081 0.000 0.981 6 E CA 0.859 57.219 56.400 -0.067 0.000 0.830 6 E CB -0.730 28.938 29.700 -0.054 0.000 0.775 6 E HN 0.384 nan 8.360 nan 0.000 0.470 7 E N 1.323 121.462 120.200 -0.102 0.000 2.046 7 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 7 E C 2.006 178.522 176.600 -0.141 0.000 0.982 7 E CA 0.571 56.898 56.400 -0.121 0.000 0.800 7 E CB 0.045 29.666 29.700 -0.132 0.000 0.756 7 E HN 0.039 nan 8.360 nan 0.000 0.449 8 K N 0.816 121.134 120.400 -0.136 0.000 2.032 8 K HA -0.222 4.098 4.320 -0.001 0.000 0.218 8 K C 2.398 178.936 176.600 -0.103 0.000 1.054 8 K CA 2.000 58.211 56.287 -0.127 0.000 0.941 8 K CB -0.697 31.738 32.500 -0.107 0.000 0.720 8 K HN 0.136 nan 8.250 nan 0.000 0.449 9 S N 1.152 116.804 115.700 -0.078 0.000 2.343 9 S HA -0.153 4.317 4.470 -0.001 0.000 0.219 9 S C 2.290 176.862 174.600 -0.047 0.000 1.033 9 S CA 1.296 59.465 58.200 -0.051 0.000 1.014 9 S CB -0.768 62.407 63.200 -0.041 0.000 0.915 9 S HN 0.413 nan 8.310 nan 0.000 0.435 10 A N 2.123 124.907 122.820 -0.059 0.000 1.882 10 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 10 A C 2.445 180.008 177.584 -0.035 0.000 1.253 10 A CA 2.350 54.356 52.037 -0.051 0.000 0.664 10 A CB -1.570 17.384 19.000 -0.076 0.000 0.838 10 A HN 0.385 nan 8.150 nan 0.000 0.460 11 V N -0.902 118.934 119.914 -0.131 0.000 2.214 11 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 11 V C 2.709 178.784 176.094 -0.032 0.000 1.051 11 V CA 2.785 64.922 62.300 -0.272 0.000 1.003 11 V CB -1.298 30.194 31.823 -0.553 0.000 0.635 11 V HN 0.699 nan 8.190 nan 0.000 0.447 12 T N -0.016 114.501 114.554 -0.061 0.000 2.592 12 T HA -0.349 4.001 4.350 -0.001 0.000 0.267 12 T C 1.912 176.692 174.700 0.133 0.000 1.060 12 T CA 2.378 64.503 62.100 0.042 0.000 1.167 12 T CB -0.621 68.243 68.868 -0.005 0.000 0.863 12 T HN 0.636 nan 8.240 nan 0.000 0.431 13 A N 1.019 123.883 122.820 0.073 0.000 1.986 13 A HA -0.075 4.245 4.320 -0.001 0.000 0.220 13 A C 2.313 179.950 177.584 0.088 0.000 1.171 13 A CA 1.277 53.356 52.037 0.070 0.000 0.640 13 A CB -0.738 18.279 19.000 0.028 0.000 0.811 13 A HN 0.468 nan 8.150 nan 0.000 0.451 14 L N -1.609 119.688 121.223 0.124 0.000 2.005 14 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 14 L C 2.378 179.352 176.870 0.173 0.000 1.072 14 L CA 1.739 56.608 54.840 0.048 0.000 0.744 14 L CB -1.033 41.128 42.059 0.170 0.000 0.895 14 L HN 0.776 nan 8.230 nan 0.000 0.433 15 W N 0.799 122.176 121.300 0.129 0.000 2.313 15 W HA -0.226 4.434 4.660 -0.000 0.000 0.293 15 W C 1.862 178.459 176.519 0.130 0.000 1.216 15 W CA 1.060 58.505 57.345 0.167 0.000 1.223 15 W CB -0.141 29.436 29.460 0.193 0.000 1.138 15 W HN 0.317 nan 8.180 nan 0.000 0.535 16 G N 0.106 109.047 108.800 0.235 0.000 2.559 16 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 16 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 16 G C 1.265 176.207 174.900 0.070 0.000 1.126 16 G CA 0.470 45.642 45.100 0.120 0.000 0.778 16 G HN 0.258 nan 8.290 nan 0.000 0.543 17 K N -0.090 120.372 120.400 0.105 0.000 2.414 17 K HA 0.266 4.586 4.320 -0.001 0.000 0.204 17 K C -0.358 176.351 176.600 0.183 0.000 1.026 17 K CA -0.241 56.142 56.287 0.161 0.000 1.108 17 K CB 1.647 34.321 32.500 0.290 0.000 0.855 17 K HN 0.072 nan 8.250 nan 0.000 0.517 18 V N 2.828 122.759 119.914 0.028 0.000 2.385 18 V HA 0.049 4.168 4.120 -0.001 0.000 0.269 18 V C 0.254 176.244 176.094 -0.175 0.000 1.043 18 V CA -0.860 61.388 62.300 -0.087 0.000 0.906 18 V CB 0.945 32.503 31.823 -0.440 0.000 0.995 18 V HN 0.280 nan 8.190 nan 0.000 0.467 19 N N 4.857 123.498 118.700 -0.097 0.000 2.498 19 N HA 0.011 4.750 4.740 -0.001 0.000 0.277 19 N C 1.122 176.557 175.510 -0.125 0.000 1.208 19 N CA 0.089 53.084 53.050 -0.093 0.000 1.029 19 N CB 1.227 39.683 38.487 -0.053 0.000 1.403 19 N HN 0.489 nan 8.380 nan 0.000 0.500 20 V N 2.331 122.152 119.914 -0.155 0.000 2.453 20 V HA -0.265 3.855 4.120 -0.001 0.000 0.252 20 V C 1.462 177.513 176.094 -0.072 0.000 1.068 20 V CA 1.663 63.881 62.300 -0.136 0.000 1.070 20 V CB -0.331 31.431 31.823 -0.103 0.000 0.664 20 V HN 0.513 nan 8.190 nan 0.000 0.461 21 D N -0.126 120.242 120.400 -0.054 0.000 2.218 21 D HA -0.124 4.515 4.640 -0.001 0.000 0.204 21 D C 2.136 178.414 176.300 -0.036 0.000 0.976 21 D CA 1.159 55.139 54.000 -0.034 0.000 0.853 21 D CB -0.075 40.708 40.800 -0.029 0.000 0.939 21 D HN 0.540 nan 8.370 nan 0.000 0.481 22 E N -0.329 119.843 120.200 -0.047 0.000 2.372 22 E HA 0.073 4.423 4.350 -0.001 0.000 0.201 22 E C 2.251 178.806 176.600 -0.074 0.000 0.938 22 E CA 0.024 56.400 56.400 -0.039 0.000 0.944 22 E CB 0.320 30.014 29.700 -0.010 0.000 0.937 22 E HN 0.113 nan 8.360 nan 0.000 0.495 23 V N 1.351 121.191 119.914 -0.123 0.000 2.379 23 V HA -0.099 4.020 4.120 -0.001 0.000 0.245 23 V C 2.406 178.426 176.094 -0.123 0.000 1.044 23 V CA 1.980 64.162 62.300 -0.197 0.000 1.036 23 V CB -0.891 30.779 31.823 -0.255 0.000 0.664 23 V HN 0.313 nan 8.190 nan 0.000 0.453 24 G N 0.307 109.063 108.800 -0.074 0.000 2.505 24 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 24 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 24 G C 1.577 176.475 174.900 -0.003 0.000 1.145 24 G CA 1.242 46.335 45.100 -0.011 0.000 0.761 24 G HN 0.592 nan 8.290 nan 0.000 0.571 25 G N -0.050 108.739 108.800 -0.018 0.000 2.394 25 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.214 25 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.214 25 G C 1.608 176.491 174.900 -0.028 0.000 1.176 25 G CA 0.991 46.085 45.100 -0.010 0.000 0.786 25 G HN 0.320 nan 8.290 nan 0.000 0.533 26 E N 1.000 121.165 120.200 -0.058 0.000 2.065 26 E HA -0.196 4.154 4.350 -0.001 0.000 0.201 26 E C 2.930 179.491 176.600 -0.065 0.000 1.016 26 E CA 1.269 57.626 56.400 -0.072 0.000 0.818 26 E CB -0.662 28.955 29.700 -0.139 0.000 0.749 26 E HN 0.287 nan 8.360 nan 0.000 0.453 27 A N 1.261 124.040 122.820 -0.069 0.000 1.842 27 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 27 A C 2.333 179.912 177.584 -0.009 0.000 1.206 27 A CA 2.034 54.044 52.037 -0.044 0.000 0.630 27 A CB -1.065 17.909 19.000 -0.044 0.000 0.839 27 A HN 0.309 nan 8.150 nan 0.000 0.447 28 L N 0.084 121.313 121.223 0.009 0.000 2.083 28 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 28 L C 2.316 179.161 176.870 -0.042 0.000 1.083 28 L CA 2.600 57.447 54.840 0.011 0.000 0.752 28 L CB -1.103 40.978 42.059 0.037 0.000 0.899 28 L HN 0.317 nan 8.230 nan 0.000 0.433 29 G N -0.783 107.994 108.800 -0.039 0.000 2.421 29 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 29 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 29 G C 1.779 176.643 174.900 -0.061 0.000 1.171 29 G CA 0.696 45.765 45.100 -0.052 0.000 0.775 29 G HN 0.390 nan 8.290 nan 0.000 0.543 30 R N -0.572 119.894 120.500 -0.056 0.000 2.096 30 R HA 0.020 4.359 4.340 -0.001 0.000 0.235 30 R C 2.546 178.796 176.300 -0.083 0.000 1.127 30 R CA 1.074 57.128 56.100 -0.076 0.000 0.968 30 R CB -0.467 29.789 30.300 -0.074 0.000 0.861 30 R HN 0.394 nan 8.270 nan 0.000 0.440 31 L N 1.144 122.355 121.223 -0.019 0.000 2.042 31 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 31 L C 1.936 178.784 176.870 -0.036 0.000 1.076 31 L CA 1.655 56.523 54.840 0.047 0.000 0.749 31 L CB -0.214 41.906 42.059 0.101 0.000 0.893 31 L HN 0.130 nan 8.230 nan 0.000 0.432 32 L N -1.704 119.483 121.223 -0.061 0.000 2.275 32 L HA -0.143 4.196 4.340 -0.001 0.000 0.215 32 L C 2.195 178.998 176.870 -0.113 0.000 1.119 32 L CA 0.453 55.247 54.840 -0.077 0.000 0.790 32 L CB -0.413 41.589 42.059 -0.094 0.000 0.919 32 L HN 0.144 nan 8.230 nan 0.000 0.443 33 V N -1.468 118.368 119.914 -0.130 0.000 2.599 33 V HA -0.091 4.028 4.120 -0.001 0.000 0.245 33 V C 2.176 178.134 176.094 -0.227 0.000 1.046 33 V CA 0.794 63.008 62.300 -0.143 0.000 1.065 33 V CB 0.665 32.419 31.823 -0.116 0.000 0.703 33 V HN 0.153 nan 8.190 nan 0.000 0.464 34 V N -1.263 118.444 119.914 -0.345 0.000 2.407 34 V HA -0.064 4.056 4.120 -0.001 0.000 0.245 34 V C 0.704 176.274 176.094 -0.873 0.000 1.041 34 V CA 1.210 63.131 62.300 -0.632 0.000 1.040 34 V CB -0.531 30.820 31.823 -0.786 0.000 0.671 34 V HN 0.617 nan 8.190 nan 0.000 0.455 35 Y N 0.466 120.524 120.300 -0.405 0.000 2.748 35 Y HA 0.420 4.970 4.550 -0.001 0.000 0.359 35 Y C -1.848 173.448 175.900 -1.008 0.000 1.030 35 Y CA -2.774 54.737 58.100 -0.980 0.000 1.169 35 Y CB 0.424 38.185 38.460 -1.165 0.000 1.127 35 Y HN 0.106 nan 8.280 nan 0.000 0.644 36 P HA -0.167 nan 4.420 nan 0.000 0.222 36 P C 1.069 178.298 177.300 -0.117 0.000 1.147 36 P CA 1.352 64.321 63.100 -0.218 0.000 0.790 36 P CB -0.019 31.636 31.700 -0.074 0.000 0.780 37 W N 1.238 122.615 121.300 0.128 0.000 2.468 37 W HA -0.086 4.574 4.660 -0.001 0.000 0.262 37 W C 1.653 178.264 176.519 0.153 0.000 1.241 37 W CA 1.613 59.018 57.345 0.100 0.000 1.232 37 W CB -2.488 27.024 29.460 0.087 0.000 1.124 37 W HN -0.047 nan 8.180 nan 0.000 0.597 38 T N -1.618 112.785 114.554 -0.252 0.000 2.881 38 T HA -0.230 4.120 4.350 -0.001 0.000 0.270 38 T C 1.592 176.483 174.700 0.317 0.000 1.068 38 T CA 1.631 63.812 62.100 0.136 0.000 1.131 38 T CB -0.629 68.279 68.868 0.067 0.000 0.871 38 T HN 0.470 nan 8.240 nan 0.000 0.479 39 Q N 1.385 121.290 119.800 0.175 0.000 2.112 39 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 39 Q C 2.582 178.652 176.000 0.117 0.000 0.987 39 Q CA 1.886 57.806 55.803 0.196 0.000 0.858 39 Q CB -0.425 28.361 28.738 0.081 0.000 0.905 39 Q HN 0.797 nan 8.270 nan 0.000 0.420 40 R N -0.079 120.418 120.500 -0.006 0.000 2.261 40 R HA -0.146 4.193 4.340 -0.001 0.000 0.236 40 R C 1.284 177.367 176.300 -0.362 0.000 1.141 40 R CA 1.423 57.411 56.100 -0.186 0.000 1.001 40 R CB -0.399 29.744 30.300 -0.262 0.000 0.866 40 R HN 0.141 nan 8.270 nan 0.000 0.468 41 F N -0.156 119.650 119.950 -0.241 0.000 2.710 41 F HA 0.185 4.711 4.527 -0.000 0.000 0.298 41 F C 0.331 175.660 175.800 -0.785 0.000 1.137 41 F CA 0.346 58.004 58.000 -0.571 0.000 1.444 41 F CB 0.364 38.852 39.000 -0.852 0.000 1.111 41 F HN -0.082 nan 8.300 nan 0.000 0.580 42 F N -1.016 118.868 119.950 -0.110 0.000 2.688 42 F HA 0.281 4.807 4.527 -0.001 0.000 0.376 42 F C 1.276 176.966 175.800 -0.182 0.000 1.428 42 F CA -0.661 57.121 58.000 -0.364 0.000 1.156 42 F CB -0.187 38.367 39.000 -0.743 0.000 1.141 42 F HN -0.271 nan 8.300 nan 0.000 0.521 43 E N 0.552 120.775 120.200 0.038 0.000 2.070 43 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 43 E C 2.143 178.819 176.600 0.125 0.000 1.004 43 E CA 1.863 58.299 56.400 0.061 0.000 0.805 43 E CB -0.415 29.298 29.700 0.022 0.000 0.744 43 E HN 0.415 nan 8.360 nan 0.000 0.451 44 S N 1.015 116.811 115.700 0.160 0.000 2.392 44 S HA -0.183 4.287 4.470 -0.001 0.000 0.232 44 S C 1.791 176.639 174.600 0.413 0.000 1.041 44 S CA 1.217 59.569 58.200 0.254 0.000 1.026 44 S CB -0.601 62.766 63.200 0.279 0.000 0.845 44 S HN 0.133 nan 8.310 nan 0.000 0.465 45 F N 2.893 122.897 119.950 0.090 0.000 2.494 45 F HA 0.229 4.755 4.527 -0.001 0.000 0.298 45 F C 2.084 177.904 175.800 0.033 0.000 1.106 45 F CA 0.018 58.049 58.000 0.051 0.000 1.452 45 F CB -1.631 37.383 39.000 0.024 0.000 1.085 45 F HN 0.506 nan 8.300 nan 0.000 0.569 46 G N -0.284 108.657 108.800 0.235 0.000 2.503 46 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.235 46 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.235 46 G C -0.644 174.320 174.900 0.107 0.000 1.179 46 G CA -0.245 44.933 45.100 0.130 0.000 0.944 46 G HN 0.216 nan 8.290 nan 0.000 0.580 47 D N 1.111 121.555 120.400 0.074 0.000 2.417 47 D HA 0.440 5.080 4.640 -0.001 0.000 0.250 47 D C 1.196 177.531 176.300 0.058 0.000 1.166 47 D CA 0.289 54.322 54.000 0.054 0.000 0.881 47 D CB 0.484 41.305 40.800 0.035 0.000 1.164 47 D HN 0.456 nan 8.370 nan 0.000 0.467 48 L N 2.716 123.968 121.223 0.048 0.000 3.386 48 L HA 0.071 4.410 4.340 -0.001 0.000 0.307 48 L C 1.948 178.828 176.870 0.017 0.000 1.235 48 L CA -0.195 54.667 54.840 0.036 0.000 1.056 48 L CB 0.247 42.334 42.059 0.047 0.000 1.453 48 L HN 0.258 nan 8.230 nan 0.000 0.615 49 S N 0.300 116.011 115.700 0.018 0.000 2.400 49 S HA -0.151 4.318 4.470 -0.001 0.000 0.234 49 S C 1.034 175.635 174.600 0.000 0.000 1.049 49 S CA 2.154 60.360 58.200 0.010 0.000 1.039 49 S CB -0.274 62.932 63.200 0.010 0.000 0.856 49 S HN 0.719 nan 8.310 nan 0.000 0.465 50 T N -3.813 110.739 114.554 -0.003 0.000 2.816 50 T HA 0.425 4.775 4.350 -0.001 0.000 0.299 50 T C -2.824 171.865 174.700 -0.017 0.000 1.230 50 T CA -1.712 60.381 62.100 -0.011 0.000 1.007 50 T CB 1.532 70.395 68.868 -0.008 0.000 1.289 50 T HN -0.294 nan 8.240 nan 0.000 0.508 51 P HA -0.070 nan 4.420 nan 0.000 0.214 51 P C 0.710 177.996 177.300 -0.023 0.000 1.163 51 P CA 1.578 64.658 63.100 -0.033 0.000 0.889 51 P CB -0.222 31.456 31.700 -0.036 0.000 0.790 52 D N -0.453 119.937 120.400 -0.017 0.000 2.144 52 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 52 D C 2.020 178.316 176.300 -0.007 0.000 0.984 52 D CA 1.425 55.418 54.000 -0.012 0.000 0.834 52 D CB -1.043 39.751 40.800 -0.010 0.000 0.955 52 D HN 0.086 nan 8.370 nan 0.000 0.465 53 A N 0.682 123.500 122.820 -0.004 0.000 1.865 53 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 53 A C 2.420 180.008 177.584 0.007 0.000 1.191 53 A CA 1.452 53.491 52.037 0.004 0.000 0.623 53 A CB -0.989 18.015 19.000 0.008 0.000 0.826 53 A HN 0.155 nan 8.150 nan 0.000 0.444 54 V N 0.275 120.189 119.914 0.000 0.000 2.255 54 V HA -0.315 3.805 4.120 -0.001 0.000 0.247 54 V C 2.746 178.838 176.094 -0.003 0.000 1.051 54 V CA 2.171 64.470 62.300 -0.002 0.000 1.018 54 V CB -0.722 31.088 31.823 -0.021 0.000 0.641 54 V HN 0.532 nan 8.190 nan 0.000 0.445 55 M N 0.523 120.116 119.600 -0.011 0.000 2.117 55 M HA -0.046 4.434 4.480 -0.001 0.000 0.262 55 M C 2.280 178.576 176.300 -0.007 0.000 1.065 55 M CA 2.094 57.387 55.300 -0.011 0.000 1.114 55 M CB -1.850 30.741 32.600 -0.014 0.000 1.361 55 M HN 0.439 nan 8.290 nan 0.000 0.408 56 G N 0.423 109.219 108.800 -0.006 0.000 2.650 56 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.214 56 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.214 56 G C 0.783 175.679 174.900 -0.007 0.000 1.136 56 G CA -0.114 44.981 45.100 -0.007 0.000 0.789 56 G HN 0.406 nan 8.290 nan 0.000 0.536 57 N N 1.361 120.062 118.700 0.001 0.000 2.438 57 N HA 0.076 4.816 4.740 -0.001 0.000 0.267 57 N C -1.071 174.425 175.510 -0.024 0.000 1.222 57 N CA -1.453 51.596 53.050 -0.001 0.000 0.930 57 N CB 2.078 40.586 38.487 0.034 0.000 1.083 57 N HN 0.002 nan 8.380 nan 0.000 0.476 58 P HA -0.152 nan 4.420 nan 0.000 0.216 58 P C 1.004 178.231 177.300 -0.123 0.000 1.153 58 P CA 1.242 64.301 63.100 -0.068 0.000 0.848 58 P CB 0.423 32.080 31.700 -0.071 0.000 0.787 59 K N -0.177 120.091 120.400 -0.220 0.000 2.063 59 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 59 K C 2.195 178.503 176.600 -0.487 0.000 1.048 59 K CA 1.019 56.986 56.287 -0.533 0.000 0.928 59 K CB -1.244 30.716 32.500 -0.901 0.000 0.713 59 K HN 0.080 nan 8.250 nan 0.000 0.442 60 V N 2.295 122.131 119.914 -0.130 0.000 2.237 60 V HA -0.274 3.846 4.120 -0.001 0.000 0.245 60 V C 2.327 178.480 176.094 0.098 0.000 1.046 60 V CA 1.825 64.230 62.300 0.175 0.000 1.007 60 V CB -0.408 31.500 31.823 0.142 0.000 0.638 60 V HN 0.367 nan 8.190 nan 0.000 0.445 61 K N 0.346 120.759 120.400 0.023 0.000 2.113 61 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 61 K C 2.250 178.864 176.600 0.023 0.000 1.047 61 K CA 1.654 57.951 56.287 0.016 0.000 0.928 61 K CB -0.572 31.923 32.500 -0.008 0.000 0.716 61 K HN 0.498 nan 8.250 nan 0.000 0.446 62 A N 1.483 124.302 122.820 -0.001 0.000 1.851 62 A HA -0.254 4.065 4.320 -0.001 0.000 0.216 62 A C 2.055 179.683 177.584 0.073 0.000 1.195 62 A CA 2.000 54.040 52.037 0.005 0.000 0.622 62 A CB -0.981 17.989 19.000 -0.050 0.000 0.831 62 A HN 0.388 nan 8.150 nan 0.000 0.444 63 H N -0.548 118.544 119.070 0.037 0.000 2.319 63 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 63 H C 2.216 177.626 175.328 0.136 0.000 1.092 63 H CA 2.015 58.155 56.048 0.154 0.000 1.302 63 H CB -0.593 29.391 29.762 0.369 0.000 1.373 63 H HN 0.405 nan 8.280 nan 0.000 0.497 64 G N 0.407 109.305 108.800 0.163 0.000 2.517 64 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.222 64 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.222 64 G C 1.669 176.598 174.900 0.048 0.000 1.109 64 G CA 0.970 46.123 45.100 0.088 0.000 0.746 64 G HN 0.410 nan 8.290 nan 0.000 0.576 65 K N 0.233 120.651 120.400 0.030 0.000 2.062 65 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 65 K C 2.516 179.133 176.600 0.027 0.000 1.051 65 K CA 1.163 57.464 56.287 0.023 0.000 0.941 65 K CB -0.051 32.456 32.500 0.012 0.000 0.719 65 K HN 0.083 nan 8.250 nan 0.000 0.440 66 K N 0.453 120.839 120.400 -0.023 0.000 2.057 66 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 66 K C 1.942 178.551 176.600 0.014 0.000 1.049 66 K CA 1.115 57.374 56.287 -0.047 0.000 0.931 66 K CB -0.490 31.901 32.500 -0.181 0.000 0.714 66 K HN -0.034 nan 8.250 nan 0.000 0.440 67 V N 1.062 120.992 119.914 0.027 0.000 2.295 67 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 67 V C 2.117 178.423 176.094 0.353 0.000 1.049 67 V CA 1.551 63.953 62.300 0.170 0.000 1.024 67 V CB -0.479 31.459 31.823 0.191 0.000 0.648 67 V HN 0.256 nan 8.190 nan 0.000 0.447 68 L N 0.275 121.692 121.223 0.323 0.000 2.275 68 L HA -0.042 4.298 4.340 -0.001 0.000 0.215 68 L C 2.530 179.664 176.870 0.441 0.000 1.119 68 L CA 1.356 56.474 54.840 0.463 0.000 0.790 68 L CB -1.332 40.886 42.059 0.264 0.000 0.919 68 L HN 0.506 nan 8.230 nan 0.000 0.443 69 G N 0.375 109.329 108.800 0.258 0.000 2.552 69 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.216 69 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.216 69 G C 1.776 176.796 174.900 0.201 0.000 1.240 69 G CA 1.023 46.238 45.100 0.191 0.000 0.796 69 G HN 0.438 nan 8.290 nan 0.000 0.568 70 A N 0.170 123.086 122.820 0.160 0.000 1.927 70 A HA -0.067 4.253 4.320 -0.001 0.000 0.220 70 A C 2.225 179.900 177.584 0.151 0.000 1.185 70 A CA 1.934 54.040 52.037 0.114 0.000 0.639 70 A CB -0.710 18.422 19.000 0.220 0.000 0.820 70 A HN 0.312 nan 8.150 nan 0.000 0.451 71 F N 1.115 121.221 119.950 0.260 0.000 2.043 71 F HA -0.263 4.264 4.527 -0.001 0.000 0.297 71 F C 2.936 178.816 175.800 0.135 0.000 1.118 71 F CA 2.249 60.387 58.000 0.230 0.000 1.202 71 F CB -0.540 38.632 39.000 0.286 0.000 0.965 71 F HN 0.241 nan 8.300 nan 0.000 0.482 72 S N -0.688 115.300 115.700 0.480 0.000 2.368 72 S HA -0.230 4.240 4.470 -0.001 0.000 0.225 72 S C 1.678 176.374 174.600 0.159 0.000 1.030 72 S CA 1.296 59.733 58.200 0.396 0.000 0.999 72 S CB -0.581 63.001 63.200 0.636 0.000 0.844 72 S HN 0.368 nan 8.310 nan 0.000 0.459 73 D N 1.619 122.067 120.400 0.081 0.000 2.137 73 D HA -0.113 4.527 4.640 -0.001 0.000 0.189 73 D C 2.178 178.314 176.300 -0.273 0.000 0.998 73 D CA 1.762 55.687 54.000 -0.125 0.000 0.839 73 D CB -0.934 39.734 40.800 -0.219 0.000 0.962 73 D HN 0.381 nan 8.370 nan 0.000 0.446 74 G N 0.546 109.180 108.800 -0.278 0.000 2.421 74 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 74 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 74 G C 1.884 176.757 174.900 -0.045 0.000 1.171 74 G CA 0.559 45.510 45.100 -0.249 0.000 0.775 74 G HN 0.358 nan 8.290 nan 0.000 0.543 75 L N 0.582 121.791 121.223 -0.024 0.000 2.043 75 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 75 L C 3.292 180.157 176.870 -0.008 0.000 1.075 75 L CA 1.475 56.271 54.840 -0.074 0.000 0.752 75 L CB -0.309 41.610 42.059 -0.234 0.000 0.891 75 L HN 0.355 nan 8.230 nan 0.000 0.432 76 A N -1.553 121.331 122.820 0.108 0.000 2.015 76 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 76 A C 1.223 178.892 177.584 0.142 0.000 1.163 76 A CA 1.101 53.243 52.037 0.174 0.000 0.646 76 A CB -0.555 18.628 19.000 0.305 0.000 0.806 76 A HN 0.672 nan 8.150 nan 0.000 0.448 77 H N -0.690 118.331 119.070 -0.082 0.000 2.534 77 H HA 0.344 4.900 4.556 -0.001 0.000 0.250 77 H C 0.711 175.998 175.328 -0.069 0.000 1.256 77 H CA -0.523 55.477 56.048 -0.081 0.000 1.000 77 H CB 0.091 29.787 29.762 -0.110 0.000 1.801 77 H HN 0.281 nan 8.280 nan 0.000 0.569 78 L N 0.740 121.991 121.223 0.047 0.000 2.051 78 L HA -0.295 4.044 4.340 -0.001 0.000 0.214 78 L C 2.227 179.108 176.870 0.017 0.000 1.076 78 L CA 2.227 57.075 54.840 0.013 0.000 0.758 78 L CB -0.561 41.483 42.059 -0.025 0.000 0.890 78 L HN 0.528 nan 8.230 nan 0.000 0.433 79 D N -0.571 119.835 120.400 0.010 0.000 2.158 79 D HA -0.269 4.371 4.640 -0.001 0.000 0.197 79 D C 1.091 177.397 176.300 0.010 0.000 0.995 79 D CA 1.472 55.476 54.000 0.007 0.000 0.846 79 D CB -0.236 40.558 40.800 -0.011 0.000 0.941 79 D HN 0.403 nan 8.370 nan 0.000 0.456 80 N N -1.313 117.400 118.700 0.021 0.000 2.726 80 N HA 0.132 4.871 4.740 -0.001 0.000 0.253 80 N C -0.041 175.466 175.510 -0.004 0.000 1.530 80 N CA -0.299 52.755 53.050 0.006 0.000 0.772 80 N CB 0.485 38.975 38.487 0.004 0.000 1.220 80 N HN -0.106 nan 8.380 nan 0.000 0.508 81 L N 1.663 122.888 121.223 0.004 0.000 2.017 81 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 81 L C 2.687 179.556 176.870 -0.001 0.000 1.073 81 L CA 1.610 56.466 54.840 0.026 0.000 0.745 81 L CB -0.854 41.260 42.059 0.092 0.000 0.894 81 L HN 0.567 nan 8.230 nan 0.000 0.432 82 K N 0.215 120.588 120.400 -0.044 0.000 2.052 82 K HA -0.240 4.080 4.320 -0.001 0.000 0.215 82 K C 1.959 178.500 176.600 -0.098 0.000 1.053 82 K CA 2.183 58.403 56.287 -0.112 0.000 0.934 82 K CB -1.092 31.270 32.500 -0.231 0.000 0.717 82 K HN 0.361 nan 8.250 nan 0.000 0.450 83 G N 0.575 109.317 108.800 -0.096 0.000 2.459 83 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 83 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 83 G C 1.555 176.347 174.900 -0.179 0.000 1.183 83 G CA 2.041 47.080 45.100 -0.102 0.000 0.776 83 G HN 0.536 nan 8.290 nan 0.000 0.552 84 T N 0.720 115.099 114.554 -0.292 0.000 2.699 84 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 84 T C 1.626 175.934 174.700 -0.653 0.000 1.036 84 T CA 1.136 62.889 62.100 -0.578 0.000 1.147 84 T CB -0.302 68.028 68.868 -0.897 0.000 0.862 84 T HN 0.203 nan 8.240 nan 0.000 0.446 85 F N 0.920 120.770 119.950 -0.168 0.000 2.639 85 F HA 0.659 5.185 4.527 -0.001 0.000 0.300 85 F C 2.019 177.745 175.800 -0.124 0.000 1.109 85 F CA -1.118 56.784 58.000 -0.163 0.000 1.335 85 F CB -0.785 38.093 39.000 -0.204 0.000 1.014 85 F HN 0.122 nan 8.300 nan 0.000 0.537 86 A N 0.556 123.374 122.820 -0.003 0.000 1.859 86 A HA -0.303 4.017 4.320 -0.001 0.000 0.218 86 A C 2.369 179.959 177.584 0.011 0.000 1.209 86 A CA 2.931 54.967 52.037 -0.002 0.000 0.639 86 A CB -1.358 17.622 19.000 -0.033 0.000 0.835 86 A HN 0.394 nan 8.150 nan 0.000 0.450 87 T N -1.280 113.271 114.554 -0.005 0.000 2.929 87 T HA -0.025 4.324 4.350 -0.001 0.000 0.271 87 T C 1.609 176.317 174.700 0.014 0.000 1.085 87 T CA 1.173 63.270 62.100 -0.006 0.000 1.125 87 T CB -0.256 68.602 68.868 -0.017 0.000 0.874 87 T HN 0.170 nan 8.240 nan 0.000 0.494 88 L N 1.327 122.588 121.223 0.062 0.000 2.007 88 L HA 0.054 4.394 4.340 -0.001 0.000 0.205 88 L C 2.950 179.859 176.870 0.065 0.000 1.073 88 L CA 1.389 56.301 54.840 0.120 0.000 0.744 88 L CB -1.877 40.315 42.059 0.221 0.000 0.898 88 L HN 0.305 nan 8.230 nan 0.000 0.435 89 S N -0.624 115.070 115.700 -0.012 0.000 2.389 89 S HA -0.249 4.220 4.470 -0.001 0.000 0.231 89 S C 1.885 176.431 174.600 -0.090 0.000 1.052 89 S CA 1.587 59.744 58.200 -0.072 0.000 1.053 89 S CB -0.041 63.155 63.200 -0.007 0.000 0.886 89 S HN 0.374 nan 8.310 nan 0.000 0.456 90 E N 0.459 120.624 120.200 -0.058 0.000 2.005 90 E HA -0.146 4.203 4.350 -0.001 0.000 0.198 90 E C 2.159 178.687 176.600 -0.119 0.000 1.010 90 E CA 1.286 57.637 56.400 -0.081 0.000 0.825 90 E CB -0.546 29.123 29.700 -0.051 0.000 0.769 90 E HN 0.431 nan 8.360 nan 0.000 0.456 91 L N 0.645 121.797 121.223 -0.118 0.000 1.997 91 L HA -0.295 4.045 4.340 -0.001 0.000 0.216 91 L C 2.325 179.037 176.870 -0.263 0.000 1.074 91 L CA 2.027 56.748 54.840 -0.199 0.000 0.763 91 L CB -0.497 41.413 42.059 -0.248 0.000 0.890 91 L HN 0.289 nan 8.230 nan 0.000 0.434 92 H N -1.460 117.533 119.070 -0.129 0.000 2.261 92 H HA -0.157 4.399 4.556 -0.001 0.000 0.301 92 H C 2.411 177.671 175.328 -0.114 0.000 1.067 92 H CA 2.267 58.260 56.048 -0.092 0.000 1.297 92 H CB -0.328 29.351 29.762 -0.139 0.000 1.377 92 H HN 0.448 nan 8.280 nan 0.000 0.492 93 C N 0.609 119.789 119.300 -0.199 0.000 2.489 93 C HA -0.077 4.383 4.460 -0.001 0.000 0.279 93 C C 2.199 176.991 174.990 -0.329 0.000 1.266 93 C CA 0.991 59.561 59.018 -0.747 0.000 1.707 93 C CB -0.573 26.279 27.740 -1.480 0.000 2.059 93 C HN 0.622 nan 8.230 nan 0.000 0.481 94 D N 1.255 121.500 120.400 -0.259 0.000 2.085 94 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 94 D C 2.280 178.316 176.300 -0.440 0.000 0.981 94 D CA 1.034 54.912 54.000 -0.204 0.000 0.834 94 D CB -0.265 40.472 40.800 -0.105 0.000 0.992 94 D HN 0.442 nan 8.370 nan 0.000 0.457 95 K N 0.432 120.631 120.400 -0.336 0.000 2.067 95 K HA 0.112 4.431 4.320 -0.001 0.000 0.203 95 K C 2.305 178.684 176.600 -0.369 0.000 1.048 95 K CA 0.545 56.640 56.287 -0.319 0.000 0.954 95 K CB -0.390 32.017 32.500 -0.155 0.000 0.737 95 K HN 0.232 nan 8.250 nan 0.000 0.444 96 L N 0.276 121.350 121.223 -0.248 0.000 2.270 96 L HA 0.047 4.387 4.340 -0.001 0.000 0.210 96 L C -0.060 176.914 176.870 0.173 0.000 1.104 96 L CA 0.254 55.082 54.840 -0.019 0.000 0.804 96 L CB -0.747 41.283 42.059 -0.049 0.000 0.937 96 L HN 0.326 nan 8.230 nan 0.000 0.450 97 H N -0.543 118.645 119.070 0.196 0.000 2.748 97 H HA -0.094 4.461 4.556 -0.001 0.000 0.322 97 H C -0.397 175.139 175.328 0.347 0.000 1.208 97 H CA 0.044 56.266 56.048 0.291 0.000 1.151 97 H CB -1.967 27.938 29.762 0.239 0.000 1.505 97 H HN 0.044 nan 8.280 nan 0.000 0.429 98 V N 1.412 121.519 119.914 0.321 0.000 2.465 98 V HA 0.039 4.159 4.120 -0.001 0.000 0.279 98 V C 1.164 177.302 176.094 0.073 0.000 1.045 98 V CA -0.460 61.905 62.300 0.108 0.000 0.938 98 V CB 1.899 33.638 31.823 -0.139 0.000 0.986 98 V HN 0.411 nan 8.190 nan 0.000 0.467 99 D N 7.380 127.787 120.400 0.013 0.000 2.455 99 D HA 0.049 4.688 4.640 -0.001 0.000 0.241 99 D C -1.537 174.455 176.300 -0.514 0.000 1.138 99 D CA -1.174 52.745 54.000 -0.135 0.000 0.877 99 D CB 2.039 42.783 40.800 -0.094 0.000 1.187 99 D HN 0.245 nan 8.370 nan 0.000 0.451 100 P HA -0.138 nan 4.420 nan 0.000 0.220 100 P C 0.986 178.052 177.300 -0.390 0.000 1.148 100 P CA 0.868 63.601 63.100 -0.611 0.000 0.803 100 P CB 0.298 31.989 31.700 -0.016 0.000 0.782 101 E N 0.674 120.732 120.200 -0.237 0.000 2.204 101 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 101 E C 1.760 178.293 176.600 -0.112 0.000 0.990 101 E CA 1.223 57.548 56.400 -0.125 0.000 0.821 101 E CB -0.944 28.693 29.700 -0.105 0.000 0.750 101 E HN 0.143 nan 8.360 nan 0.000 0.477 102 N N -0.212 118.376 118.700 -0.187 0.000 2.188 102 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 102 N C 1.424 176.943 175.510 0.015 0.000 1.018 102 N CA 1.127 54.138 53.050 -0.065 0.000 0.858 102 N CB -0.350 38.118 38.487 -0.032 0.000 0.989 102 N HN 0.234 nan 8.380 nan 0.000 0.426 103 F N 1.681 121.629 119.950 -0.003 0.000 2.126 103 F HA -0.068 4.459 4.527 -0.001 0.000 0.299 103 F C 2.545 178.342 175.800 -0.006 0.000 1.096 103 F CA 0.587 58.561 58.000 -0.044 0.000 1.255 103 F CB -0.956 37.989 39.000 -0.091 0.000 0.997 103 F HN -0.072 nan 8.300 nan 0.000 0.479 104 R N 0.522 121.112 120.500 0.150 0.000 2.091 104 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 104 R C 2.242 178.584 176.300 0.071 0.000 1.136 104 R CA 1.116 57.273 56.100 0.095 0.000 0.959 104 R CB -0.699 29.626 30.300 0.042 0.000 0.856 104 R HN 0.288 nan 8.270 nan 0.000 0.437 105 L N -0.449 120.788 121.223 0.024 0.000 1.994 105 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 105 L C 2.170 179.083 176.870 0.072 0.000 1.071 105 L CA 0.826 55.644 54.840 -0.036 0.000 0.745 105 L CB -0.717 41.197 42.059 -0.241 0.000 0.892 105 L HN 0.228 nan 8.230 nan 0.000 0.431 106 L N 0.866 122.162 121.223 0.121 0.000 2.021 106 L HA -0.179 4.161 4.340 -0.001 0.000 0.215 106 L C 2.442 179.394 176.870 0.138 0.000 1.074 106 L CA 2.278 57.210 54.840 0.153 0.000 0.760 106 L CB -1.441 40.739 42.059 0.202 0.000 0.889 106 L HN 0.225 nan 8.230 nan 0.000 0.433 107 G N -1.171 107.728 108.800 0.164 0.000 2.442 107 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.219 107 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.219 107 G C 1.479 176.434 174.900 0.092 0.000 1.141 107 G CA 0.939 46.132 45.100 0.155 0.000 0.763 107 G HN 0.575 nan 8.290 nan 0.000 0.554 108 N N 0.200 118.957 118.700 0.095 0.000 2.250 108 N HA -0.089 4.650 4.740 -0.001 0.000 0.181 108 N C 2.516 178.066 175.510 0.067 0.000 1.017 108 N CA 1.279 54.382 53.050 0.088 0.000 0.866 108 N CB -0.047 38.498 38.487 0.097 0.000 0.985 108 N HN 0.321 nan 8.380 nan 0.000 0.429 109 V N 0.661 120.624 119.914 0.082 0.000 2.407 109 V HA -0.137 3.982 4.120 -0.001 0.000 0.248 109 V C 2.203 178.278 176.094 -0.031 0.000 1.055 109 V CA 1.171 63.497 62.300 0.043 0.000 1.049 109 V CB -0.677 31.192 31.823 0.077 0.000 0.662 109 V HN 0.110 nan 8.190 nan 0.000 0.455 110 L N 0.318 121.512 121.223 -0.049 0.000 2.042 110 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 110 L C 2.502 179.280 176.870 -0.154 0.000 1.076 110 L CA 2.410 57.170 54.840 -0.133 0.000 0.749 110 L CB -0.748 41.166 42.059 -0.242 0.000 0.893 110 L HN 0.241 nan 8.230 nan 0.000 0.432 111 V N -1.506 118.356 119.914 -0.086 0.000 2.295 111 V HA -0.348 3.772 4.120 -0.001 0.000 0.246 111 V C 2.650 178.615 176.094 -0.216 0.000 1.049 111 V CA 1.872 64.114 62.300 -0.097 0.000 1.024 111 V CB -0.714 31.154 31.823 0.076 0.000 0.648 111 V HN 0.632 nan 8.190 nan 0.000 0.447 112 C N -0.508 118.726 119.300 -0.109 0.000 2.403 112 C HA -0.139 4.320 4.460 -0.001 0.000 0.277 112 C C 2.750 177.636 174.990 -0.173 0.000 1.248 112 C CA 1.171 60.120 59.018 -0.115 0.000 1.762 112 C CB -0.871 26.833 27.740 -0.060 0.000 2.014 112 C HN 0.463 nan 8.230 nan 0.000 0.486 113 V N 0.566 120.367 119.914 -0.189 0.000 2.307 113 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 113 V C 2.308 178.230 176.094 -0.286 0.000 1.045 113 V CA 1.756 63.932 62.300 -0.206 0.000 1.024 113 V CB -0.602 31.082 31.823 -0.231 0.000 0.651 113 V HN 0.542 nan 8.190 nan 0.000 0.449 114 L N 0.253 121.250 121.223 -0.376 0.000 2.042 114 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 114 L C 2.749 179.321 176.870 -0.497 0.000 1.076 114 L CA 1.750 56.358 54.840 -0.386 0.000 0.749 114 L CB -0.870 40.770 42.059 -0.697 0.000 0.893 114 L HN 0.386 nan 8.230 nan 0.000 0.432 115 A N -1.185 121.165 122.820 -0.784 0.000 1.902 115 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 115 A C 2.216 179.760 177.584 -0.066 0.000 1.181 115 A CA 1.661 53.422 52.037 -0.460 0.000 0.623 115 A CB -0.960 17.884 19.000 -0.260 0.000 0.818 115 A HN 0.526 nan 8.150 nan 0.000 0.443 116 H N -1.864 117.100 119.070 -0.176 0.000 2.353 116 H HA -0.154 4.401 4.556 -0.001 0.000 0.300 116 H C 2.074 177.397 175.328 -0.008 0.000 1.090 116 H CA 1.719 57.724 56.048 -0.071 0.000 1.327 116 H CB -0.054 29.667 29.762 -0.068 0.000 1.383 116 H HN 0.748 nan 8.280 nan 0.000 0.508 117 H N -1.142 117.728 119.070 -0.334 0.000 2.307 117 H HA -0.091 4.465 4.556 -0.001 0.000 0.303 117 H C 1.638 176.579 175.328 -0.646 0.000 1.073 117 H CA 1.083 56.769 56.048 -0.603 0.000 1.338 117 H CB 0.096 29.393 29.762 -0.776 0.000 1.389 117 H HN 0.316 nan 8.280 nan 0.000 0.503 118 F N 0.563 120.542 119.950 0.049 0.000 2.780 118 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 118 F C 1.940 177.793 175.800 0.088 0.000 1.146 118 F CA 0.474 58.519 58.000 0.076 0.000 1.428 118 F CB -0.280 38.816 39.000 0.159 0.000 1.115 118 F HN 0.279 nan 8.300 nan 0.000 0.583 119 G N 0.986 109.900 108.800 0.189 0.000 2.651 119 G HA2 -0.472 3.488 3.960 -0.001 0.000 0.315 119 G HA3 -0.472 3.488 3.960 -0.001 0.000 0.315 119 G C 1.206 176.243 174.900 0.228 0.000 1.258 119 G CA 0.848 46.047 45.100 0.165 0.000 1.002 119 G HN 0.196 nan 8.290 nan 0.000 0.551 120 K N 0.945 121.445 120.400 0.167 0.000 2.211 120 K HA 0.052 4.371 4.320 -0.001 0.000 0.204 120 K C 2.418 179.116 176.600 0.163 0.000 1.047 120 K CA 1.729 58.105 56.287 0.148 0.000 0.935 120 K CB -0.318 32.241 32.500 0.099 0.000 0.728 120 K HN 0.613 nan 8.250 nan 0.000 0.452 121 E N -1.034 119.290 120.200 0.206 0.000 2.204 121 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 121 E C -0.317 176.403 176.600 0.200 0.000 0.990 121 E CA 0.374 56.888 56.400 0.191 0.000 0.821 121 E CB -0.010 29.854 29.700 0.274 0.000 0.750 121 E HN 0.152 nan 8.360 nan 0.000 0.477 122 F N 2.306 122.330 119.950 0.124 0.000 2.451 122 F HA 0.056 4.583 4.527 -0.000 0.000 0.356 122 F C 0.317 176.162 175.800 0.075 0.000 1.178 122 F CA -0.434 57.621 58.000 0.092 0.000 1.210 122 F CB 0.145 39.230 39.000 0.141 0.000 1.504 122 F HN -0.252 nan 8.300 nan 0.000 0.598 123 T N 3.035 117.500 114.554 -0.149 0.000 2.913 123 T HA 0.306 4.655 4.350 -0.001 0.000 0.287 123 T C -1.721 172.875 174.700 -0.174 0.000 1.008 123 T CA -1.889 60.155 62.100 -0.094 0.000 1.067 123 T CB 1.464 70.293 68.868 -0.064 0.000 0.996 123 T HN 0.198 nan 8.240 nan 0.000 0.513 124 P HA -0.117 nan 4.420 nan 0.000 0.217 124 P C -1.514 175.742 177.300 -0.072 0.000 1.158 124 P CA 1.664 64.742 63.100 -0.037 0.000 0.887 124 P CB -1.323 30.376 31.700 -0.000 0.000 0.792 125 P HA -0.088 nan 4.420 nan 0.000 0.216 125 P C 1.698 178.928 177.300 -0.116 0.000 1.153 125 P CA 1.043 64.099 63.100 -0.073 0.000 0.848 125 P CB -0.538 31.125 31.700 -0.060 0.000 0.787 126 V N 0.384 120.182 119.914 -0.194 0.000 2.343 126 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 126 V C 2.789 178.711 176.094 -0.285 0.000 1.051 126 V CA 2.036 64.186 62.300 -0.250 0.000 1.036 126 V CB -1.471 30.113 31.823 -0.399 0.000 0.654 126 V HN 0.202 nan 8.190 nan 0.000 0.451 127 Q N 0.483 120.010 119.800 -0.455 0.000 2.096 127 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 127 Q C 2.231 178.244 176.000 0.021 0.000 0.982 127 Q CA 2.173 57.827 55.803 -0.248 0.000 0.850 127 Q CB -0.331 28.374 28.738 -0.055 0.000 0.901 127 Q HN 0.592 nan 8.270 nan 0.000 0.422 128 A N 1.220 124.029 122.820 -0.018 0.000 1.865 128 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 128 A C 2.416 180.013 177.584 0.023 0.000 1.191 128 A CA 2.123 54.171 52.037 0.018 0.000 0.623 128 A CB -1.357 17.640 19.000 -0.004 0.000 0.826 128 A HN 0.629 nan 8.150 nan 0.000 0.444 129 A N -1.701 121.108 122.820 -0.019 0.000 1.917 129 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 129 A C 2.139 179.694 177.584 -0.049 0.000 1.182 129 A CA 1.868 53.869 52.037 -0.060 0.000 0.633 129 A CB -0.864 18.059 19.000 -0.127 0.000 0.819 129 A HN 0.636 nan 8.150 nan 0.000 0.448 130 Y N -0.089 120.203 120.300 -0.013 0.000 2.263 130 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 130 Y C 2.853 178.793 175.900 0.066 0.000 1.130 130 Y CA 1.590 59.715 58.100 0.041 0.000 1.179 130 Y CB -0.092 38.449 38.460 0.135 0.000 0.998 130 Y HN 0.324 nan 8.280 nan 0.000 0.532 131 Q N 0.850 120.786 119.800 0.227 0.000 2.173 131 Q HA -0.239 4.101 4.340 -0.001 0.000 0.208 131 Q C 1.898 177.965 176.000 0.111 0.000 0.989 131 Q CA 1.894 57.793 55.803 0.159 0.000 0.872 131 Q CB -0.368 28.444 28.738 0.122 0.000 0.909 131 Q HN 0.620 nan 8.270 nan 0.000 0.420 132 K N -0.005 120.437 120.400 0.071 0.000 2.103 132 K HA -0.010 4.310 4.320 -0.001 0.000 0.204 132 K C 2.189 178.814 176.600 0.041 0.000 1.052 132 K CA 1.065 57.379 56.287 0.045 0.000 0.945 132 K CB -0.281 32.233 32.500 0.023 0.000 0.722 132 K HN -0.029 nan 8.250 nan 0.000 0.443 133 V N 1.840 121.771 119.914 0.028 0.000 2.343 133 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 133 V C 2.391 178.550 176.094 0.108 0.000 1.051 133 V CA 1.286 63.602 62.300 0.027 0.000 1.036 133 V CB -0.236 31.569 31.823 -0.029 0.000 0.654 133 V HN 0.106 nan 8.190 nan 0.000 0.451 134 V N -0.035 119.983 119.914 0.175 0.000 2.295 134 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 134 V C 2.651 178.813 176.094 0.113 0.000 1.049 134 V CA 2.198 64.624 62.300 0.211 0.000 1.024 134 V CB -0.742 31.214 31.823 0.222 0.000 0.648 134 V HN 0.572 nan 8.190 nan 0.000 0.447 135 A N -0.077 122.796 122.820 0.089 0.000 1.877 135 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 135 A C 2.417 180.020 177.584 0.032 0.000 1.186 135 A CA 1.950 54.025 52.037 0.064 0.000 0.620 135 A CB -1.377 17.660 19.000 0.061 0.000 0.822 135 A HN 0.561 nan 8.150 nan 0.000 0.443 136 G N -0.305 108.511 108.800 0.027 0.000 2.513 136 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 136 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 136 G C 1.539 176.412 174.900 -0.044 0.000 1.160 136 G CA 1.601 46.705 45.100 0.007 0.000 0.767 136 G HN 0.356 nan 8.290 nan 0.000 0.571 137 V N 1.673 121.529 119.914 -0.096 0.000 2.261 137 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 137 V C 3.362 179.229 176.094 -0.379 0.000 1.047 137 V CA 2.109 64.210 62.300 -0.331 0.000 1.015 137 V CB -1.212 30.306 31.823 -0.509 0.000 0.642 137 V HN 0.517 nan 8.190 nan 0.000 0.446 138 A N 0.775 123.477 122.820 -0.197 0.000 1.915 138 A HA -0.338 3.981 4.320 -0.001 0.000 0.220 138 A C 2.055 179.621 177.584 -0.030 0.000 1.198 138 A CA 2.575 54.563 52.037 -0.081 0.000 0.647 138 A CB -0.900 18.141 19.000 0.068 0.000 0.825 138 A HN 0.623 nan 8.150 nan 0.000 0.456 139 N N 0.174 118.871 118.700 -0.005 0.000 2.120 139 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 139 N C 1.901 177.428 175.510 0.028 0.000 1.024 139 N CA 1.636 54.715 53.050 0.049 0.000 0.852 139 N CB -0.710 37.807 38.487 0.050 0.000 1.003 139 N HN 0.516 nan 8.380 nan 0.000 0.424 140 A N 1.162 123.943 122.820 -0.066 0.000 1.883 140 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 140 A C 2.239 179.775 177.584 -0.080 0.000 1.186 140 A CA 1.111 53.110 52.037 -0.063 0.000 0.624 140 A CB -0.814 18.166 19.000 -0.034 0.000 0.822 140 A HN 0.249 nan 8.150 nan 0.000 0.444 141 L N -0.872 120.182 121.223 -0.282 0.000 2.456 141 L HA -0.053 4.287 4.340 -0.001 0.000 0.224 141 L C 2.726 179.514 176.870 -0.137 0.000 1.148 141 L CA 0.759 55.375 54.840 -0.373 0.000 0.825 141 L CB -0.369 41.132 42.059 -0.929 0.000 0.937 141 L HN 0.410 nan 8.230 nan 0.000 0.450 142 A N -1.073 121.805 122.820 0.098 0.000 1.911 142 A HA -0.162 4.157 4.320 -0.001 0.000 0.212 142 A C 1.972 179.708 177.584 0.254 0.000 1.189 142 A CA 0.879 53.106 52.037 0.317 0.000 0.639 142 A CB -0.618 18.611 19.000 0.382 0.000 0.839 142 A HN 0.429 nan 8.150 nan 0.000 0.449 143 H N 0.758 119.892 119.070 0.106 0.000 2.298 143 H HA -0.227 4.329 4.556 -0.001 0.000 0.259 143 H C 0.447 175.820 175.328 0.076 0.000 1.172 143 H CA 2.362 58.462 56.048 0.086 0.000 1.195 143 H CB 0.001 29.780 29.762 0.029 0.000 1.480 143 H HN 0.230 nan 8.280 nan 0.000 0.527 144 K N -0.136 120.287 120.400 0.039 0.000 2.968 144 K HA 0.006 4.325 4.320 -0.001 0.000 0.249 144 K C -0.144 176.472 176.600 0.027 0.000 1.062 144 K CA 0.184 56.444 56.287 -0.044 0.000 1.215 144 K CB -0.138 32.328 32.500 -0.058 0.000 1.097 144 K HN 0.514 nan 8.250 nan 0.000 0.462 145 Y N -0.917 119.412 120.300 0.048 0.000 2.666 145 Y HA 0.125 4.674 4.550 -0.001 0.000 0.260 145 Y C 0.241 176.205 175.900 0.107 0.000 1.089 145 Y CA -1.019 57.133 58.100 0.086 0.000 1.246 145 Y CB 0.026 38.553 38.460 0.111 0.000 1.353 145 Y HN 0.351 nan 8.280 nan 0.000 0.558 146 H N 0.000 119.105 119.070 0.059 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 146 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496