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 2cx4_1_B DATA FIRST_RESID 4 DATA SEQUENCE LVELGEKAPD FTLPNQDFEP VNLYEVLKRG RPAVLIFFPA AFSPVCTKEL DATA SEQUENCE CTFRDKXAQL EKANAEVLAI SVDSPWCLKK FKDENRLAFN LLSDYNREVI DATA SEQUENCE KLYNVYHEDL KGLKXVAKRA VFIVKPDGTV AYKWVTDNPL NEPDYDEVVR DATA SEQUENCE EANKIAGELV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.842 176.870 -0.046 0.000 1.165 4 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 4 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 5 V N 1.904 121.769 119.914 -0.082 0.000 2.485 5 V HA 0.181 4.303 4.120 0.003 0.000 0.287 5 V C 0.260 176.404 176.094 0.083 0.000 1.022 5 V CA 0.638 62.904 62.300 -0.057 0.000 1.067 5 V CB 0.940 32.639 31.823 -0.206 0.000 0.967 5 V HN 0.194 nan 8.190 nan 0.000 0.479 6 E N 4.006 124.244 120.200 0.065 0.000 2.256 6 E HA 0.461 4.813 4.350 0.003 0.000 0.267 6 E C -0.616 176.032 176.600 0.079 0.000 0.892 6 E CA -0.929 55.512 56.400 0.068 0.000 0.775 6 E CB 1.749 31.464 29.700 0.025 0.000 1.207 6 E HN 0.577 nan 8.360 nan 0.000 0.420 7 L N 3.421 124.683 121.223 0.064 0.000 2.593 7 L HA 0.181 4.523 4.340 0.003 0.000 0.287 7 L C 1.171 178.076 176.870 0.058 0.000 1.243 7 L CA 1.901 56.779 54.840 0.064 0.000 0.890 7 L CB 0.049 42.123 42.059 0.024 0.000 1.134 7 L HN 0.939 nan 8.230 nan 0.000 0.502 8 G N 2.307 111.150 108.800 0.071 0.000 2.199 8 G HA2 -0.229 3.733 3.960 0.003 0.000 0.254 8 G HA3 -0.229 3.733 3.960 0.003 0.000 0.254 8 G C 0.314 175.244 174.900 0.050 0.000 0.982 8 G CA 0.320 45.453 45.100 0.055 0.000 0.632 8 G HN 0.643 nan 8.290 nan 0.000 0.529 9 E N 0.147 120.382 120.200 0.058 0.000 2.700 9 E HA 0.491 4.843 4.350 0.003 0.000 0.253 9 E C 0.114 176.748 176.600 0.056 0.000 1.175 9 E CA -0.744 55.684 56.400 0.046 0.000 1.010 9 E CB 0.479 30.201 29.700 0.036 0.000 1.284 9 E HN 0.406 nan 8.360 nan 0.000 0.557 10 K N 0.465 120.892 120.400 0.045 0.000 2.263 10 K HA 0.497 4.819 4.320 0.003 0.000 0.282 10 K C -0.626 176.020 176.600 0.077 0.000 1.089 10 K CA -0.506 55.814 56.287 0.056 0.000 0.907 10 K CB 1.173 33.698 32.500 0.041 0.000 1.148 10 K HN 0.369 nan 8.250 nan 0.000 0.470 11 A N 5.054 127.945 122.820 0.119 0.000 2.545 11 A HA 0.127 4.449 4.320 0.003 0.000 0.253 11 A C -2.042 175.631 177.584 0.147 0.000 1.074 11 A CA -0.897 51.225 52.037 0.142 0.000 0.760 11 A CB -0.607 18.534 19.000 0.235 0.000 1.005 11 A HN 0.528 nan 8.150 nan 0.000 0.506 12 P HA 0.113 nan 4.420 nan 0.000 0.268 12 P C -0.473 176.807 177.300 -0.032 0.000 1.205 12 P CA 0.022 63.106 63.100 -0.028 0.000 0.771 12 P CB 0.583 32.175 31.700 -0.181 0.000 0.858 13 D N 2.070 122.283 120.400 -0.312 0.000 2.210 13 D HA 0.462 5.104 4.640 0.003 0.000 0.249 13 D C -0.900 175.204 176.300 -0.327 0.000 1.062 13 D CA -0.080 53.469 54.000 -0.752 0.000 0.891 13 D CB 0.225 40.053 40.800 -1.621 0.000 1.186 13 D HN 0.171 nan 8.370 nan 0.000 0.432 14 F N -0.790 119.060 119.950 -0.167 0.000 2.685 14 F HA 0.698 5.226 4.527 0.002 0.000 0.315 14 F C -1.100 174.655 175.800 -0.075 0.000 1.126 14 F CA -1.031 56.925 58.000 -0.073 0.000 0.950 14 F CB 1.157 40.166 39.000 0.015 0.000 1.360 14 F HN 0.069 nan 8.300 nan 0.000 0.469 15 T N 2.570 117.322 114.554 0.329 0.000 2.881 15 T HA 0.779 5.131 4.350 0.003 0.000 0.290 15 T C -1.083 173.726 174.700 0.181 0.000 1.000 15 T CA -0.473 61.752 62.100 0.208 0.000 0.978 15 T CB 1.425 70.343 68.868 0.083 0.000 0.997 15 T HN 0.678 nan 8.240 nan 0.000 0.443 16 L N 3.421 124.730 121.223 0.145 0.000 2.465 16 L HA 0.529 4.871 4.340 0.003 0.000 0.257 16 L C -2.745 174.123 176.870 -0.003 0.000 0.988 16 L CA -2.635 52.225 54.840 0.034 0.000 0.827 16 L CB 3.047 45.076 42.059 -0.050 0.000 1.397 16 L HN 0.357 nan 8.230 nan 0.000 0.410 17 P HA 0.161 nan 4.420 nan 0.000 0.281 17 P C -1.333 175.845 177.300 -0.204 0.000 1.252 17 P CA -0.423 62.597 63.100 -0.133 0.000 0.778 17 P CB 0.518 32.079 31.700 -0.231 0.000 0.895 18 N N 2.790 121.395 118.700 -0.158 0.000 2.443 18 N HA 0.041 4.783 4.740 0.003 0.000 0.294 18 N C 1.006 176.371 175.510 -0.241 0.000 1.289 18 N CA -0.123 52.842 53.050 -0.142 0.000 0.966 18 N CB -0.315 38.137 38.487 -0.059 0.000 1.122 18 N HN 0.151 nan 8.380 nan 0.000 0.569 19 Q N -0.706 118.998 119.800 -0.160 0.000 2.133 19 Q HA -0.103 4.239 4.340 0.003 0.000 0.208 19 Q C -0.059 175.814 176.000 -0.211 0.000 0.991 19 Q CA 1.954 57.652 55.803 -0.175 0.000 0.867 19 Q CB -0.327 28.366 28.738 -0.075 0.000 0.911 19 Q HN 0.628 nan 8.270 nan 0.000 0.417 20 D N -0.986 119.343 120.400 -0.119 0.000 2.460 20 D HA 0.116 4.758 4.640 0.003 0.000 0.229 20 D C -0.471 175.866 176.300 0.061 0.000 1.170 20 D CA -0.209 53.775 54.000 -0.027 0.000 0.827 20 D CB -0.095 40.712 40.800 0.012 0.000 0.973 20 D HN 0.148 nan 8.370 nan 0.000 0.496 21 F N 0.799 120.642 119.950 -0.178 0.000 3.048 21 F HA -0.265 4.264 4.527 0.004 0.000 0.287 21 F C 0.336 176.080 175.800 -0.092 0.000 0.796 21 F CA 0.594 58.493 58.000 -0.168 0.000 1.111 21 F CB -1.581 37.300 39.000 -0.199 0.000 1.320 21 F HN -0.008 nan 8.300 nan 0.000 0.430 22 E N 1.306 121.537 120.200 0.053 0.000 2.052 22 E HA 0.198 4.550 4.350 0.003 0.000 0.283 22 E C -2.115 174.499 176.600 0.024 0.000 1.071 22 E CA -1.822 54.603 56.400 0.042 0.000 0.851 22 E CB 0.528 30.244 29.700 0.026 0.000 1.066 22 E HN -0.064 nan 8.360 nan 0.000 0.396 23 P HA -0.100 nan 4.420 nan 0.000 0.262 23 P C -1.030 176.291 177.300 0.035 0.000 1.182 23 P CA 0.281 63.403 63.100 0.036 0.000 0.761 23 P CB 0.533 32.259 31.700 0.044 0.000 0.795 24 V N 4.294 124.235 119.914 0.045 0.000 2.407 24 V HA 0.293 4.415 4.120 0.003 0.000 0.291 24 V C 0.241 176.375 176.094 0.066 0.000 1.018 24 V CA -0.690 61.640 62.300 0.051 0.000 0.842 24 V CB 1.500 33.355 31.823 0.054 0.000 0.996 24 V HN 0.533 nan 8.190 nan 0.000 0.426 25 N N 3.435 122.151 118.700 0.026 0.000 2.455 25 N HA 0.218 4.960 4.740 0.003 0.000 0.280 25 N C 0.761 176.219 175.510 -0.087 0.000 1.055 25 N CA -0.719 52.314 53.050 -0.029 0.000 0.961 25 N CB 1.891 40.364 38.487 -0.023 0.000 1.121 25 N HN 0.585 nan 8.380 nan 0.000 0.476 26 L N 5.728 126.779 121.223 -0.286 0.000 1.961 26 L HA -0.160 4.182 4.340 0.003 0.000 0.210 26 L C 1.652 178.515 176.870 -0.012 0.000 1.072 26 L CA 1.806 56.463 54.840 -0.305 0.000 0.749 26 L CB -1.110 40.473 42.059 -0.792 0.000 0.889 26 L HN 0.654 nan 8.230 nan 0.000 0.432 27 Y N 0.500 120.698 120.300 -0.170 0.000 2.193 27 Y HA -0.270 4.281 4.550 0.003 0.000 0.285 27 Y C 2.780 178.644 175.900 -0.059 0.000 1.166 27 Y CA 1.533 59.577 58.100 -0.094 0.000 1.181 27 Y CB -0.877 37.538 38.460 -0.075 0.000 0.976 27 Y HN 0.480 nan 8.280 nan 0.000 0.520 28 E N -0.436 119.832 120.200 0.113 0.000 2.150 28 E HA -0.117 4.235 4.350 0.003 0.000 0.193 28 E C 2.161 178.784 176.600 0.039 0.000 0.985 28 E CA 0.939 57.374 56.400 0.059 0.000 0.814 28 E CB 0.054 29.777 29.700 0.039 0.000 0.752 28 E HN 0.214 nan 8.360 nan 0.000 0.466 29 V N 0.939 120.875 119.914 0.035 0.000 2.453 29 V HA -0.216 3.906 4.120 0.003 0.000 0.247 29 V C 2.238 178.348 176.094 0.027 0.000 1.048 29 V CA 1.098 63.414 62.300 0.027 0.000 1.049 29 V CB -0.296 31.540 31.823 0.022 0.000 0.672 29 V HN 0.305 nan 8.190 nan 0.000 0.457 30 L N -0.034 121.209 121.223 0.034 0.000 2.046 30 L HA -0.165 4.177 4.340 0.003 0.000 0.208 30 L C 2.486 179.354 176.870 -0.002 0.000 1.077 30 L CA 1.421 56.270 54.840 0.015 0.000 0.747 30 L CB -0.553 41.503 42.059 -0.004 0.000 0.896 30 L HN 0.249 nan 8.230 nan 0.000 0.432 31 K N 0.330 120.730 120.400 -0.001 0.000 2.520 31 K HA -0.169 4.153 4.320 0.003 0.000 0.197 31 K C 1.971 178.571 176.600 -0.001 0.000 1.044 31 K CA 1.018 57.301 56.287 -0.007 0.000 0.938 31 K CB -0.090 32.412 32.500 0.004 0.000 0.767 31 K HN 0.105 nan 8.250 nan 0.000 0.481 32 R N -1.338 119.165 120.500 0.005 0.000 2.153 32 R HA 0.065 4.407 4.340 0.003 0.000 0.218 32 R C 1.237 177.539 176.300 0.003 0.000 1.072 32 R CA 1.026 57.130 56.100 0.006 0.000 0.990 32 R CB -0.218 30.089 30.300 0.011 0.000 0.889 32 R HN 0.423 nan 8.270 nan 0.000 0.452 33 G N 1.610 110.410 108.800 0.000 0.000 2.138 33 G HA2 -0.238 3.724 3.960 0.003 0.000 0.193 33 G HA3 -0.238 3.724 3.960 0.003 0.000 0.193 33 G C -0.174 174.727 174.900 0.002 0.000 0.998 33 G CA 0.093 45.192 45.100 -0.001 0.000 0.668 33 G HN 0.440 nan 8.290 nan 0.000 0.516 34 R N -0.746 119.758 120.500 0.007 0.000 2.668 34 R HA 0.691 5.033 4.340 0.003 0.000 0.272 34 R C -3.121 173.190 176.300 0.019 0.000 1.019 34 R CA -1.961 54.145 56.100 0.010 0.000 0.894 34 R CB 2.047 32.352 30.300 0.009 0.000 1.228 34 R HN 0.084 nan 8.270 nan 0.000 0.460 35 P HA 0.070 nan 4.420 nan 0.000 0.270 35 P C -0.886 176.442 177.300 0.046 0.000 1.223 35 P CA -0.177 62.949 63.100 0.043 0.000 0.785 35 P CB 0.915 32.644 31.700 0.049 0.000 0.923 36 A N 2.029 124.890 122.820 0.068 0.000 2.343 36 A HA 0.490 4.812 4.320 0.003 0.000 0.316 36 A C -0.556 177.084 177.584 0.093 0.000 1.104 36 A CA -0.729 51.346 52.037 0.063 0.000 0.768 36 A CB 1.040 20.077 19.000 0.063 0.000 1.213 36 A HN 0.299 nan 8.150 nan 0.000 0.456 37 V N 4.035 123.982 119.914 0.055 0.000 2.368 37 V HA 0.234 4.356 4.120 0.003 0.000 0.266 37 V C -0.186 175.945 176.094 0.062 0.000 1.045 37 V CA 0.000 62.347 62.300 0.078 0.000 0.899 37 V CB 0.581 32.412 31.823 0.013 0.000 1.006 37 V HN 0.692 nan 8.190 nan 0.000 0.470 38 L N 6.882 128.206 121.223 0.169 0.000 2.287 38 L HA 0.504 4.846 4.340 0.003 0.000 0.280 38 L C -0.664 176.325 176.870 0.198 0.000 1.055 38 L CA -0.397 54.510 54.840 0.112 0.000 0.863 38 L CB 0.751 42.904 42.059 0.158 0.000 1.245 38 L HN 0.468 nan 8.230 nan 0.000 0.432 39 I N 2.803 123.406 120.570 0.055 0.000 2.331 39 I HA 0.358 4.530 4.170 0.003 0.000 0.292 39 I C 0.039 176.266 176.117 0.184 0.000 0.998 39 I CA 0.151 61.562 61.300 0.186 0.000 1.267 39 I CB 0.531 38.573 38.000 0.070 0.000 1.386 39 I HN 0.166 nan 8.210 nan 0.000 0.476 40 F N 6.039 126.171 119.950 0.303 0.000 2.457 40 F HA 0.801 5.330 4.527 0.003 0.000 0.330 40 F C -0.044 176.090 175.800 0.555 0.000 1.069 40 F CA -0.761 57.453 58.000 0.357 0.000 1.009 40 F CB 1.195 40.317 39.000 0.203 0.000 1.276 40 F HN 0.395 nan 8.300 nan 0.000 0.492 41 F N -1.496 118.618 119.950 0.273 0.000 2.725 41 F HA 0.338 4.866 4.527 0.003 0.000 0.311 41 F C -2.601 173.278 175.800 0.131 0.000 1.121 41 F CA -1.838 56.275 58.000 0.189 0.000 0.978 41 F CB 0.868 39.970 39.000 0.171 0.000 1.274 41 F HN 0.172 nan 8.300 nan 0.000 0.440 42 P HA -0.027 nan 4.420 nan 0.000 0.214 42 P C 0.152 177.375 177.300 -0.129 0.000 1.163 42 P CA 2.180 65.287 63.100 0.010 0.000 0.889 42 P CB 0.285 32.069 31.700 0.141 0.000 0.790 43 A N -1.702 121.058 122.820 -0.099 0.000 2.562 43 A HA 0.572 4.894 4.320 0.003 0.000 0.305 43 A C -0.374 177.191 177.584 -0.032 0.000 1.059 43 A CA -0.269 51.686 52.037 -0.137 0.000 0.835 43 A CB 0.309 19.289 19.000 -0.033 0.000 1.299 43 A HN 0.293 nan 8.150 nan 0.000 0.392 44 A N 1.148 123.877 122.820 -0.151 0.000 2.504 44 A HA 0.506 4.827 4.320 0.003 0.000 0.242 44 A C 0.589 177.917 177.584 -0.428 0.000 1.100 44 A CA 1.107 52.766 52.037 -0.630 0.000 0.786 44 A CB -0.808 17.433 19.000 -1.265 0.000 1.050 44 A HN 1.944 nan 8.150 nan 0.000 0.512 45 F N -1.156 118.487 119.950 -0.512 0.000 3.100 45 F HA -0.244 4.285 4.527 0.004 0.000 0.284 45 F C 1.106 177.027 175.800 0.203 0.000 0.875 45 F CA 0.810 58.784 58.000 -0.044 0.000 1.039 45 F CB -2.092 36.889 39.000 -0.033 0.000 1.111 45 F HN 0.792 nan 8.300 nan 0.000 0.575 46 S N 0.232 116.079 115.700 0.245 0.000 2.718 46 S HA 0.829 5.301 4.470 0.003 0.000 0.300 46 S C -2.079 172.490 174.600 -0.051 0.000 1.117 46 S CA -1.353 56.956 58.200 0.182 0.000 1.002 46 S CB 2.729 65.994 63.200 0.108 0.000 1.092 46 S HN -0.009 nan 8.310 nan 0.000 0.542 47 P HA 0.377 nan 4.420 nan 0.000 0.276 47 P C -0.900 176.259 177.300 -0.235 0.000 1.261 47 P CA -0.544 62.147 63.100 -0.682 0.000 0.800 47 P CB 0.719 32.017 31.700 -0.671 0.000 1.066 48 V N -2.312 117.490 119.914 -0.186 0.000 2.595 48 V HA 0.216 4.338 4.120 0.003 0.000 0.269 48 V C 0.138 176.217 176.094 -0.024 0.000 0.982 48 V CA -1.042 61.237 62.300 -0.036 0.000 0.873 48 V CB 0.083 31.927 31.823 0.035 0.000 1.051 48 V HN 0.780 nan 8.190 nan 0.000 0.466 49 C N 4.017 123.307 119.300 -0.016 0.000 2.676 49 C HA 0.586 5.048 4.460 0.003 0.000 0.416 49 C C 1.273 176.276 174.990 0.021 0.000 1.299 49 C CA 1.280 60.297 59.018 -0.002 0.000 2.048 49 C CB 0.454 28.194 27.740 -0.000 0.000 2.713 49 C HN 1.021 nan 8.230 nan 0.000 0.624 50 T N 4.652 119.219 114.554 0.021 0.000 3.633 50 T HA 0.258 4.610 4.350 0.003 0.000 0.278 50 T C 0.498 175.212 174.700 0.024 0.000 0.991 50 T CA -0.361 61.755 62.100 0.028 0.000 1.036 50 T CB -0.091 68.795 68.868 0.031 0.000 1.148 50 T HN 0.951 nan 8.240 nan 0.000 0.501 51 K N 1.299 121.712 120.400 0.021 0.000 7.382 51 K HA -0.333 3.989 4.320 0.003 0.000 0.476 51 K C 1.260 177.869 176.600 0.016 0.000 0.371 51 K CA 2.475 58.772 56.287 0.018 0.000 1.942 51 K CB -0.744 31.768 32.500 0.019 0.000 0.717 51 K HN 0.647 nan 8.250 nan 0.000 0.835 52 E N 0.184 120.394 120.200 0.018 0.000 2.641 52 E HA 0.216 4.567 4.350 0.003 0.000 0.224 52 E C -0.493 176.119 176.600 0.021 0.000 0.951 52 E CA -0.279 56.132 56.400 0.018 0.000 1.102 52 E CB 0.824 30.535 29.700 0.017 0.000 1.091 52 E HN 0.164 nan 8.360 nan 0.000 0.507 53 L N 1.731 122.968 121.223 0.023 0.000 2.573 53 L HA 0.421 4.763 4.340 0.003 0.000 0.260 53 L C -1.836 175.050 176.870 0.027 0.000 0.997 53 L CA -0.955 53.902 54.840 0.028 0.000 0.890 53 L CB 1.484 43.562 42.059 0.032 0.000 1.179 53 L HN 0.276 nan 8.230 nan 0.000 0.439 54 C N 4.179 123.493 119.300 0.023 0.000 2.273 54 C HA 0.924 5.386 4.460 0.003 0.000 0.328 54 C C 0.486 175.486 174.990 0.016 0.000 1.275 54 C CA 0.344 59.364 59.018 0.005 0.000 1.704 54 C CB -0.207 27.527 27.740 -0.009 0.000 2.326 54 C HN 1.023 nan 8.230 nan 0.000 0.517 55 T N 3.967 118.523 114.554 0.004 0.000 2.590 55 T HA 0.493 4.845 4.350 0.003 0.000 0.282 55 T C 0.056 174.740 174.700 -0.027 0.000 0.989 55 T CA -0.189 61.957 62.100 0.076 0.000 1.091 55 T CB 0.749 69.696 68.868 0.131 0.000 1.460 55 T HN 0.438 nan 8.240 nan 0.000 0.499 56 F N -0.229 119.777 119.950 0.094 0.000 2.637 56 F HA 0.401 4.931 4.527 0.004 0.000 0.284 56 F C 1.390 177.266 175.800 0.127 0.000 1.105 56 F CA -0.416 57.656 58.000 0.120 0.000 1.356 56 F CB 0.305 39.385 39.000 0.134 0.000 1.096 56 F HN 0.146 nan 8.300 nan 0.000 0.616 57 R N 2.648 123.314 120.500 0.277 0.000 3.491 57 R HA -0.160 4.182 4.340 0.003 0.000 0.269 57 R C -0.742 175.644 176.300 0.143 0.000 0.661 57 R CA 0.431 56.637 56.100 0.177 0.000 1.041 57 R CB -0.626 29.748 30.300 0.124 0.000 0.934 57 R HN 0.105 nan 8.270 nan 0.000 0.360 58 D N 4.360 124.837 120.400 0.129 0.000 2.280 58 D HA 0.153 4.795 4.640 0.003 0.000 0.243 58 D C -0.186 176.090 176.300 -0.039 0.000 1.129 58 D CA -0.014 54.034 54.000 0.080 0.000 0.848 58 D CB 0.865 41.732 40.800 0.111 0.000 1.107 58 D HN 0.413 nan 8.370 nan 0.000 0.471 62 Q N 0.157 119.794 119.800 -0.272 0.000 2.084 62 Q HA -0.060 4.282 4.340 0.003 0.000 0.202 62 Q C 1.609 177.556 176.000 -0.088 0.000 0.978 62 Q CA 1.739 57.447 55.803 -0.159 0.000 0.844 62 Q CB -0.279 28.376 28.738 -0.137 0.000 0.898 62 Q HN 0.765 nan 8.270 nan 0.000 0.426 63 L N 0.710 121.849 121.223 -0.139 0.000 2.270 63 L HA -0.256 4.086 4.340 0.003 0.000 0.217 63 L C 1.938 178.766 176.870 -0.070 0.000 1.107 63 L CA 1.157 55.934 54.840 -0.104 0.000 0.772 63 L CB -0.387 41.534 42.059 -0.230 0.000 0.902 63 L HN 0.248 nan 8.230 nan 0.000 0.439 64 E N 0.202 120.410 120.200 0.013 0.000 2.130 64 E HA -0.258 4.094 4.350 0.003 0.000 0.196 64 E C 2.131 178.743 176.600 0.019 0.000 0.998 64 E CA 1.289 57.735 56.400 0.076 0.000 0.806 64 E CB -0.063 29.705 29.700 0.114 0.000 0.738 64 E HN 0.481 nan 8.360 nan 0.000 0.459 65 K N 0.821 121.220 120.400 -0.001 0.000 2.063 65 K HA -0.078 4.244 4.320 0.003 0.000 0.208 65 K C 1.041 177.634 176.600 -0.012 0.000 1.048 65 K CA 0.696 56.978 56.287 -0.008 0.000 0.928 65 K CB -0.312 32.181 32.500 -0.012 0.000 0.713 65 K HN 0.064 nan 8.250 nan 0.000 0.442 66 A N 2.250 125.058 122.820 -0.019 0.000 2.555 66 A HA -0.071 4.251 4.320 0.003 0.000 0.233 66 A C 0.198 177.772 177.584 -0.016 0.000 1.060 66 A CA 0.098 52.120 52.037 -0.024 0.000 0.759 66 A CB 0.065 19.044 19.000 -0.035 0.000 0.995 66 A HN 0.260 nan 8.150 nan 0.000 0.506 67 N N 0.722 119.413 118.700 -0.015 0.000 2.994 67 N HA 0.435 5.177 4.740 0.003 0.000 0.306 67 N C -0.388 175.119 175.510 -0.005 0.000 1.348 67 N CA 0.738 53.783 53.050 -0.008 0.000 1.109 67 N CB 0.333 38.815 38.487 -0.008 0.000 1.415 67 N HN 0.780 nan 8.380 nan 0.000 0.529 68 A N -0.079 122.737 122.820 -0.006 0.000 2.566 68 A HA 0.501 4.823 4.320 0.003 0.000 0.292 68 A C -0.571 177.011 177.584 -0.004 0.000 1.112 68 A CA -0.647 51.390 52.037 -0.000 0.000 0.707 68 A CB 1.648 20.649 19.000 0.003 0.000 1.302 68 A HN 0.169 nan 8.150 nan 0.000 0.409 69 E N 0.166 120.369 120.200 0.005 0.000 2.316 69 E HA 0.458 4.810 4.350 0.003 0.000 0.275 69 E C -0.927 175.659 176.600 -0.024 0.000 1.029 69 E CA 0.197 56.600 56.400 0.005 0.000 0.871 69 E CB 0.900 30.611 29.700 0.019 0.000 1.022 69 E HN 0.406 nan 8.360 nan 0.000 0.418 70 V N 6.328 126.206 119.914 -0.059 0.000 2.398 70 V HA 0.393 4.515 4.120 0.003 0.000 0.286 70 V C -0.233 175.780 176.094 -0.135 0.000 1.026 70 V CA -0.674 61.508 62.300 -0.197 0.000 0.868 70 V CB 0.987 32.504 31.823 -0.511 0.000 0.982 70 V HN 0.593 nan 8.190 nan 0.000 0.443 71 L N 4.688 125.836 121.223 -0.126 0.000 2.471 71 L HA 0.683 5.025 4.340 0.003 0.000 0.263 71 L C 0.091 176.905 176.870 -0.092 0.000 0.985 71 L CA -0.419 54.398 54.840 -0.038 0.000 0.868 71 L CB 1.677 43.753 42.059 0.029 0.000 1.203 71 L HN 0.719 nan 8.230 nan 0.000 0.429 72 A N 4.121 126.919 122.820 -0.037 0.000 2.301 72 A HA 0.819 5.141 4.320 0.003 0.000 0.298 72 A C -0.574 177.057 177.584 0.077 0.000 1.185 72 A CA -0.231 51.815 52.037 0.015 0.000 0.830 72 A CB 0.354 19.416 19.000 0.103 0.000 1.112 72 A HN 0.514 nan 8.150 nan 0.000 0.508 73 I N 1.434 121.964 120.570 -0.067 0.000 2.474 73 I HA 0.599 4.770 4.170 0.003 0.000 0.294 73 I C 0.423 176.439 176.117 -0.169 0.000 1.005 73 I CA 0.125 61.289 61.300 -0.227 0.000 1.113 73 I CB 2.021 39.594 38.000 -0.712 0.000 1.289 73 I HN 0.516 nan 8.210 nan 0.000 0.436 74 S N 2.597 118.113 115.700 -0.307 0.000 2.588 74 S HA 0.517 4.988 4.470 0.003 0.000 0.275 74 S C 0.383 174.808 174.600 -0.291 0.000 1.130 74 S CA -0.624 57.215 58.200 -0.602 0.000 0.855 74 S CB 1.756 64.260 63.200 -1.160 0.000 1.116 74 S HN 0.544 nan 8.310 nan 0.000 0.472 75 V N 0.430 120.202 119.914 -0.236 0.000 3.636 75 V HA 0.292 4.414 4.120 0.003 0.000 0.279 75 V C 0.447 176.521 176.094 -0.034 0.000 1.263 75 V CA 0.086 62.315 62.300 -0.118 0.000 1.182 75 V CB -1.226 30.524 31.823 -0.122 0.000 0.955 75 V HN 0.641 nan 8.190 nan 0.000 0.443 76 D N 2.025 122.406 120.400 -0.032 0.000 2.325 76 D HA 0.286 4.928 4.640 0.003 0.000 0.262 76 D C 0.741 177.201 176.300 0.266 0.000 1.263 76 D CA 0.744 54.814 54.000 0.115 0.000 1.020 76 D CB 0.794 41.617 40.800 0.037 0.000 1.117 76 D HN 0.600 nan 8.370 nan 0.000 0.545 77 S N -1.460 114.366 115.700 0.209 0.000 2.718 77 S HA 0.410 4.882 4.470 0.003 0.000 0.300 77 S C -2.189 172.299 174.600 -0.186 0.000 1.117 77 S CA -1.161 57.012 58.200 -0.044 0.000 1.002 77 S CB 2.209 65.410 63.200 0.002 0.000 1.092 77 S HN -0.025 nan 8.310 nan 0.000 0.542 78 P HA -0.038 nan 4.420 nan 0.000 0.217 78 P C 1.073 178.145 177.300 -0.381 0.000 1.150 78 P CA 1.080 63.756 63.100 -0.707 0.000 0.832 78 P CB -0.024 30.713 31.700 -1.605 0.000 0.787 79 W N -1.332 119.942 121.300 -0.042 0.000 2.381 79 W HA -0.114 4.548 4.660 0.004 0.000 0.301 79 W C 2.542 179.116 176.519 0.091 0.000 1.205 79 W CA 0.381 57.758 57.345 0.052 0.000 1.285 79 W CB -1.695 27.810 29.460 0.075 0.000 1.133 79 W HN 0.049 nan 8.180 nan 0.000 0.521 80 C N 0.512 120.011 119.300 0.332 0.000 2.442 80 C HA -0.161 4.300 4.460 0.003 0.000 0.279 80 C C 2.878 178.055 174.990 0.312 0.000 1.237 80 C CA 0.959 60.173 59.018 0.328 0.000 1.722 80 C CB -1.227 26.685 27.740 0.286 0.000 2.056 80 C HN 0.187 nan 8.230 nan 0.000 0.469 81 L N 0.876 122.207 121.223 0.180 0.000 2.042 81 L HA -0.156 4.186 4.340 0.003 0.000 0.210 81 L C 2.648 179.614 176.870 0.161 0.000 1.076 81 L CA 1.869 56.810 54.840 0.168 0.000 0.749 81 L CB -0.762 41.342 42.059 0.074 0.000 0.893 81 L HN 0.313 nan 8.230 nan 0.000 0.432 82 K N 0.948 121.408 120.400 0.100 0.000 2.103 82 K HA -0.245 4.077 4.320 0.003 0.000 0.207 82 K C 1.980 178.672 176.600 0.152 0.000 1.048 82 K CA 1.631 57.968 56.287 0.083 0.000 0.930 82 K CB -0.148 32.394 32.500 0.069 0.000 0.716 82 K HN -0.028 nan 8.250 nan 0.000 0.444 83 K N -0.358 120.197 120.400 0.258 0.000 2.001 83 K HA -0.077 4.245 4.320 0.003 0.000 0.208 83 K C 1.919 178.767 176.600 0.414 0.000 1.048 83 K CA 1.445 57.938 56.287 0.343 0.000 0.932 83 K CB -0.862 31.909 32.500 0.452 0.000 0.715 83 K HN 0.144 nan 8.250 nan 0.000 0.437 84 F N 2.048 122.106 119.950 0.179 0.000 2.202 84 F HA -0.130 4.398 4.527 0.003 0.000 0.301 84 F C 1.968 177.709 175.800 -0.099 0.000 1.082 84 F CA 1.601 59.521 58.000 -0.134 0.000 1.313 84 F CB -0.326 38.424 39.000 -0.417 0.000 1.024 84 F HN 0.111 nan 8.300 nan 0.000 0.495 85 K N 0.042 120.412 120.400 -0.050 0.000 2.097 85 K HA -0.173 4.149 4.320 0.003 0.000 0.206 85 K C 1.549 178.030 176.600 -0.198 0.000 1.049 85 K CA 1.817 57.972 56.287 -0.221 0.000 0.933 85 K CB -0.221 32.198 32.500 -0.136 0.000 0.717 85 K HN 0.246 nan 8.250 nan 0.000 0.442 86 D N 0.597 120.959 120.400 -0.063 0.000 2.194 86 D HA -0.112 4.530 4.640 0.003 0.000 0.204 86 D C 1.771 178.047 176.300 -0.039 0.000 0.964 86 D CA 0.533 54.510 54.000 -0.039 0.000 0.846 86 D CB -0.018 40.799 40.800 0.029 0.000 0.962 86 D HN 0.219 nan 8.370 nan 0.000 0.490 87 E N 1.703 121.909 120.200 0.010 0.000 2.013 87 E HA -0.117 4.235 4.350 0.003 0.000 0.202 87 E C 1.102 177.649 176.600 -0.088 0.000 1.018 87 E CA 0.895 57.322 56.400 0.045 0.000 0.834 87 E CB -0.349 29.485 29.700 0.223 0.000 0.770 87 E HN 0.402 nan 8.360 nan 0.000 0.459 88 N N 1.277 119.815 118.700 -0.271 0.000 2.389 88 N HA 0.028 4.770 4.740 0.003 0.000 0.237 88 N C -0.430 174.902 175.510 -0.297 0.000 1.148 88 N CA -0.035 52.839 53.050 -0.294 0.000 0.854 88 N CB -0.012 38.209 38.487 -0.443 0.000 1.115 88 N HN 0.130 nan 8.380 nan 0.000 0.492 89 R N 0.422 120.783 120.500 -0.231 0.000 3.121 89 R HA -0.178 4.164 4.340 0.003 0.000 0.233 89 R C -0.348 175.765 176.300 -0.312 0.000 0.884 89 R CA 0.384 56.355 56.100 -0.214 0.000 0.600 89 R CB -1.989 28.224 30.300 -0.144 0.000 1.023 89 R HN 0.422 nan 8.270 nan 0.000 0.482 90 L N 0.295 121.232 121.223 -0.476 0.000 2.513 90 L HA 0.068 4.410 4.340 0.003 0.000 0.272 90 L C 1.597 178.075 176.870 -0.654 0.000 1.187 90 L CA 0.440 54.811 54.840 -0.783 0.000 0.895 90 L CB 0.645 41.998 42.059 -1.176 0.000 1.147 90 L HN 0.331 nan 8.230 nan 0.000 0.483 91 A N 4.333 126.838 122.820 -0.526 0.000 2.307 91 A HA 0.246 4.568 4.320 0.003 0.000 0.218 91 A C 0.343 177.830 177.584 -0.163 0.000 1.228 91 A CA -0.115 51.768 52.037 -0.257 0.000 0.857 91 A CB -0.374 18.561 19.000 -0.109 0.000 0.897 91 A HN 0.643 nan 8.150 nan 0.000 0.495 92 F N -1.958 117.942 119.950 -0.083 0.000 2.629 92 F HA 0.595 5.125 4.527 0.005 0.000 0.386 92 F C -0.138 175.629 175.800 -0.056 0.000 1.135 92 F CA -2.289 55.672 58.000 -0.064 0.000 1.116 92 F CB 0.316 39.275 39.000 -0.067 0.000 1.426 92 F HN -0.124 nan 8.300 nan 0.000 0.501 93 N N 0.522 119.417 118.700 0.324 0.000 2.438 93 N HA 0.411 5.153 4.740 0.003 0.000 0.282 93 N C -1.797 173.853 175.510 0.235 0.000 1.037 93 N CA -0.218 52.938 53.050 0.177 0.000 0.942 93 N CB 1.173 39.725 38.487 0.107 0.000 1.136 93 N HN 0.566 nan 8.380 nan 0.000 0.481 94 L N 4.100 125.405 121.223 0.136 0.000 2.305 94 L HA 0.514 4.856 4.340 0.003 0.000 0.284 94 L C -0.304 176.592 176.870 0.044 0.000 1.013 94 L CA -0.389 54.538 54.840 0.146 0.000 0.819 94 L CB 1.489 43.653 42.059 0.175 0.000 1.227 94 L HN 0.311 nan 8.230 nan 0.000 0.417 95 L N 2.304 123.534 121.223 0.012 0.000 2.317 95 L HA 0.740 5.082 4.340 0.003 0.000 0.281 95 L C 0.313 177.118 176.870 -0.109 0.000 1.024 95 L CA -0.459 54.340 54.840 -0.067 0.000 0.810 95 L CB 1.907 43.925 42.059 -0.068 0.000 1.240 95 L HN 0.717 nan 8.230 nan 0.000 0.427 96 S N -0.607 115.008 115.700 -0.142 0.000 2.638 96 S HA 0.508 4.980 4.470 0.003 0.000 0.298 96 S C -0.652 173.878 174.600 -0.117 0.000 1.111 96 S CA -0.738 57.384 58.200 -0.130 0.000 1.027 96 S CB 2.191 65.319 63.200 -0.120 0.000 1.064 96 S HN 0.636 nan 8.310 nan 0.000 0.525 97 D N 0.315 120.666 120.400 -0.082 0.000 2.607 97 D HA 0.236 4.877 4.640 0.003 0.000 0.318 97 D C 0.025 176.338 176.300 0.022 0.000 1.212 97 D CA -0.598 53.368 54.000 -0.056 0.000 0.861 97 D CB -0.250 40.483 40.800 -0.111 0.000 1.064 97 D HN 0.586 nan 8.370 nan 0.000 0.500 98 Y N 1.194 121.446 120.300 -0.079 0.000 2.446 98 Y HA -0.110 4.442 4.550 0.003 0.000 0.287 98 Y C 1.116 177.000 175.900 -0.027 0.000 1.159 98 Y CA 1.441 59.516 58.100 -0.041 0.000 1.297 98 Y CB 0.134 38.589 38.460 -0.009 0.000 0.974 98 Y HN 0.313 nan 8.280 nan 0.000 0.557 99 N N 0.211 118.958 118.700 0.078 0.000 2.214 99 N HA 0.032 4.774 4.740 0.003 0.000 0.214 99 N C -0.058 175.430 175.510 -0.038 0.000 1.132 99 N CA 0.248 53.309 53.050 0.018 0.000 0.856 99 N CB 0.368 38.885 38.487 0.049 0.000 1.020 99 N HN 0.188 nan 8.380 nan 0.000 0.509 100 R N 0.299 120.764 120.500 -0.059 0.000 3.932 100 R HA -0.193 4.149 4.340 0.003 0.000 0.318 100 R C 0.585 176.843 176.300 -0.069 0.000 1.219 100 R CA 0.663 56.714 56.100 -0.081 0.000 0.889 100 R CB -2.131 28.094 30.300 -0.125 0.000 1.309 100 R HN 0.400 nan 8.270 nan 0.000 0.537 101 E N 0.713 120.888 120.200 -0.042 0.000 2.031 101 E HA -0.081 4.271 4.350 0.003 0.000 0.193 101 E C 2.001 178.601 176.600 0.001 0.000 0.994 101 E CA 1.695 58.082 56.400 -0.021 0.000 0.800 101 E CB -0.077 29.621 29.700 -0.002 0.000 0.752 101 E HN 0.299 nan 8.360 nan 0.000 0.447 102 V N 2.598 122.496 119.914 -0.027 0.000 2.453 102 V HA -0.190 3.932 4.120 0.003 0.000 0.247 102 V C 2.581 178.744 176.094 0.116 0.000 1.048 102 V CA 1.432 63.725 62.300 -0.011 0.000 1.049 102 V CB -0.748 30.858 31.823 -0.360 0.000 0.672 102 V HN 0.308 nan 8.190 nan 0.000 0.457 103 I N -1.371 119.248 120.570 0.082 0.000 2.264 103 I HA -0.232 3.940 4.170 0.003 0.000 0.248 103 I C 2.365 178.612 176.117 0.217 0.000 1.111 103 I CA 1.816 63.210 61.300 0.157 0.000 1.382 103 I CB -0.645 37.431 38.000 0.127 0.000 1.060 103 I HN 0.156 nan 8.210 nan 0.000 0.418 104 K N 0.901 121.364 120.400 0.105 0.000 2.057 104 K HA -0.125 4.197 4.320 0.003 0.000 0.206 104 K C 2.195 178.899 176.600 0.173 0.000 1.050 104 K CA 1.534 57.881 56.287 0.100 0.000 0.935 104 K CB -0.444 31.991 32.500 -0.107 0.000 0.715 104 K HN 0.277 nan 8.250 nan 0.000 0.439 105 L N 0.434 121.746 121.223 0.147 0.000 2.189 105 L HA -0.206 4.136 4.340 0.003 0.000 0.214 105 L C 1.179 178.017 176.870 -0.053 0.000 1.097 105 L CA 1.823 56.711 54.840 0.079 0.000 0.764 105 L CB -0.316 41.841 42.059 0.163 0.000 0.900 105 L HN 0.163 nan 8.230 nan 0.000 0.436 106 Y N -1.020 119.253 120.300 -0.044 0.000 2.507 106 Y HA 0.257 4.809 4.550 0.003 0.000 0.254 106 Y C 1.480 177.316 175.900 -0.108 0.000 1.171 106 Y CA -0.231 57.771 58.100 -0.163 0.000 1.238 106 Y CB -0.403 37.779 38.460 -0.462 0.000 1.148 106 Y HN 0.249 nan 8.280 nan 0.000 0.525 107 N N 0.458 119.235 118.700 0.129 0.000 2.678 107 N HA -0.191 4.551 4.740 0.003 0.000 0.250 107 N C -0.840 174.492 175.510 -0.297 0.000 1.136 107 N CA 0.814 53.870 53.050 0.010 0.000 0.757 107 N CB -0.942 37.507 38.487 -0.063 0.000 1.135 107 N HN 0.072 nan 8.380 nan 0.000 0.565 108 V N 2.631 122.465 119.914 -0.132 0.000 2.267 108 V HA 0.351 4.473 4.120 0.003 0.000 0.254 108 V C -0.171 175.837 176.094 -0.143 0.000 1.144 108 V CA -0.198 61.941 62.300 -0.268 0.000 0.992 108 V CB -0.818 30.718 31.823 -0.478 0.000 1.199 108 V HN 0.278 nan 8.190 nan 0.000 0.493 109 Y N 0.200 120.390 120.300 -0.183 0.000 2.565 109 Y HA 0.602 5.154 4.550 0.004 0.000 0.330 109 Y C -0.889 174.941 175.900 -0.117 0.000 1.150 109 Y CA -1.518 56.481 58.100 -0.168 0.000 1.055 109 Y CB 0.850 39.263 38.460 -0.078 0.000 1.337 109 Y HN 0.395 nan 8.280 nan 0.000 0.457 110 H N 2.063 121.233 119.070 0.167 0.000 2.640 110 H HA 0.238 4.796 4.556 0.003 0.000 0.297 110 H C 0.279 175.700 175.328 0.155 0.000 1.073 110 H CA -0.449 55.657 56.048 0.096 0.000 1.305 110 H CB 1.687 31.478 29.762 0.048 0.000 1.404 110 H HN 0.938 nan 8.280 nan 0.000 0.459 111 E N 1.770 122.149 120.200 0.298 0.000 2.396 111 E HA -0.134 4.218 4.350 0.003 0.000 0.200 111 E C -0.303 176.366 176.600 0.114 0.000 1.023 111 E CA 0.974 57.497 56.400 0.204 0.000 0.857 111 E CB 0.326 30.129 29.700 0.172 0.000 0.775 111 E HN 0.564 nan 8.360 nan 0.000 0.525 112 D N -1.031 119.433 120.400 0.107 0.000 2.795 112 D HA 0.141 4.783 4.640 0.003 0.000 0.206 112 D C -1.894 174.415 176.300 0.016 0.000 1.278 112 D CA -0.487 53.543 54.000 0.050 0.000 0.839 112 D CB 1.510 42.324 40.800 0.023 0.000 1.700 112 D HN -0.078 nan 8.370 nan 0.000 0.549 113 L N 3.173 124.406 121.223 0.017 0.000 2.529 113 L HA 0.327 4.668 4.340 0.003 0.000 0.260 113 L C -0.269 176.599 176.870 -0.003 0.000 0.997 113 L CA -0.219 54.611 54.840 -0.016 0.000 0.885 113 L CB 0.538 42.616 42.059 0.031 0.000 1.185 113 L HN 0.462 nan 8.230 nan 0.000 0.442 114 K N 3.988 124.379 120.400 -0.015 0.000 3.096 114 K HA -0.195 4.127 4.320 0.003 0.000 0.266 114 K C 0.955 177.557 176.600 0.004 0.000 1.043 114 K CA 0.713 56.998 56.287 -0.004 0.000 0.758 114 K CB -1.729 30.774 32.500 0.004 0.000 1.260 114 K HN 1.286 nan 8.250 nan 0.000 0.481 115 G N -0.441 108.360 108.800 0.002 0.000 2.179 115 G HA2 -0.318 3.644 3.960 0.003 0.000 0.260 115 G HA3 -0.318 3.644 3.960 0.003 0.000 0.260 115 G C 0.101 175.005 174.900 0.005 0.000 0.977 115 G CA 0.469 45.571 45.100 0.004 0.000 0.641 115 G HN 0.261 nan 8.290 nan 0.000 0.533 116 L N 0.960 122.189 121.223 0.010 0.000 2.264 116 L HA 0.522 4.863 4.340 0.003 0.000 0.289 116 L C 0.803 177.683 176.870 0.017 0.000 1.044 116 L CA -0.738 54.108 54.840 0.009 0.000 0.807 116 L CB 1.171 43.239 42.059 0.016 0.000 1.192 116 L HN 0.045 nan 8.230 nan 0.000 0.425 120 A N 4.600 127.426 122.820 0.010 0.000 2.561 120 A HA 0.414 4.736 4.320 0.003 0.000 0.234 120 A C 0.526 178.033 177.584 -0.129 0.000 1.055 120 A CA 0.622 52.658 52.037 -0.001 0.000 0.756 120 A CB 0.142 19.192 19.000 0.083 0.000 0.986 120 A HN 1.001 nan 8.150 nan 0.000 0.505 121 K N 2.093 122.304 120.400 -0.316 0.000 2.240 121 K HA 0.597 4.918 4.320 0.003 0.000 0.237 121 K C -0.190 176.396 176.600 -0.022 0.000 1.027 121 K CA -1.042 54.945 56.287 -0.500 0.000 0.937 121 K CB 0.628 32.636 32.500 -0.821 0.000 1.171 121 K HN 0.525 nan 8.250 nan 0.000 0.479 122 R N -0.048 120.509 120.500 0.095 0.000 2.582 122 R HA 0.548 4.890 4.340 0.003 0.000 0.271 122 R C -0.366 176.104 176.300 0.284 0.000 1.078 122 R CA -0.040 56.249 56.100 0.314 0.000 1.127 122 R CB 0.919 31.467 30.300 0.414 0.000 1.038 122 R HN 0.885 nan 8.270 nan 0.000 0.500 123 A N 0.631 123.784 122.820 0.554 0.000 2.489 123 A HA 0.491 4.813 4.320 0.003 0.000 0.293 123 A C -1.693 176.245 177.584 0.590 0.000 1.004 123 A CA -0.657 51.669 52.037 0.481 0.000 0.626 123 A CB 1.083 20.178 19.000 0.159 0.000 1.345 123 A HN 0.342 nan 8.150 nan 0.000 0.447 124 V N -0.254 119.860 119.914 0.335 0.000 2.969 124 V HA 0.745 4.866 4.120 0.003 0.000 0.304 124 V C -1.814 174.250 176.094 -0.050 0.000 1.192 124 V CA -0.364 62.112 62.300 0.293 0.000 0.962 124 V CB 1.970 33.915 31.823 0.202 0.000 1.045 124 V HN 0.909 nan 8.190 nan 0.000 0.428 125 F N 3.770 123.865 119.950 0.241 0.000 2.745 125 F HA 0.565 5.094 4.527 0.003 0.000 0.343 125 F C -0.113 175.825 175.800 0.229 0.000 1.196 125 F CA -0.440 57.685 58.000 0.208 0.000 1.021 125 F CB 1.417 40.593 39.000 0.293 0.000 1.297 125 F HN 0.211 nan 8.300 nan 0.000 0.486 126 I N 4.380 125.186 120.570 0.393 0.000 2.322 126 I HA 0.287 4.459 4.170 0.003 0.000 0.292 126 I C -0.414 175.864 176.117 0.268 0.000 1.060 126 I CA -0.679 60.810 61.300 0.315 0.000 1.309 126 I CB 0.724 38.908 38.000 0.308 0.000 1.415 126 I HN 0.177 nan 8.210 nan 0.000 0.492 127 V N 7.211 127.260 119.914 0.225 0.000 2.394 127 V HA 0.217 4.339 4.120 0.003 0.000 0.282 127 V C 0.451 176.616 176.094 0.119 0.000 1.031 127 V CA -0.966 61.444 62.300 0.185 0.000 0.881 127 V CB 1.223 33.161 31.823 0.191 0.000 0.982 127 V HN 0.660 nan 8.190 nan 0.000 0.451 128 K N 5.323 125.780 120.400 0.096 0.000 2.469 128 K HA 0.105 4.426 4.320 0.003 0.000 0.274 128 K C -1.688 174.931 176.600 0.031 0.000 0.983 128 K CA -0.988 55.334 56.287 0.057 0.000 0.974 128 K CB 0.374 32.901 32.500 0.045 0.000 0.913 128 K HN 0.367 nan 8.250 nan 0.000 0.493 129 P HA -0.195 nan 4.420 nan 0.000 0.231 129 P C 0.179 177.457 177.300 -0.037 0.000 1.154 129 P CA 1.239 64.336 63.100 -0.004 0.000 0.762 129 P CB 0.076 31.774 31.700 -0.004 0.000 0.790 130 D N -2.380 117.996 120.400 -0.040 0.000 2.389 130 D HA 0.077 4.719 4.640 0.003 0.000 0.206 130 D C 1.321 177.550 176.300 -0.119 0.000 1.055 130 D CA 0.771 54.723 54.000 -0.079 0.000 0.856 130 D CB -0.181 40.589 40.800 -0.051 0.000 0.957 130 D HN 0.163 nan 8.370 nan 0.000 0.509 131 G N -0.123 108.640 108.800 -0.062 0.000 2.168 131 G HA2 -0.181 3.781 3.960 0.003 0.000 0.197 131 G HA3 -0.181 3.781 3.960 0.003 0.000 0.197 131 G C 0.109 175.035 174.900 0.042 0.000 0.997 131 G CA 0.111 45.191 45.100 -0.034 0.000 0.658 131 G HN 0.385 nan 8.290 nan 0.000 0.513 132 T N 1.277 115.858 114.554 0.045 0.000 2.799 132 T HA 0.484 4.836 4.350 0.003 0.000 0.286 132 T C 0.720 175.487 174.700 0.111 0.000 0.973 132 T CA -0.279 61.862 62.100 0.068 0.000 1.035 132 T CB 2.112 71.008 68.868 0.046 0.000 0.932 132 T HN 0.469 nan 8.240 nan 0.000 0.469 133 V N 3.809 123.806 119.914 0.138 0.000 2.400 133 V HA 0.161 4.283 4.120 0.003 0.000 0.263 133 V C 1.293 177.481 176.094 0.157 0.000 1.026 133 V CA 0.059 62.473 62.300 0.189 0.000 1.077 133 V CB -0.317 31.638 31.823 0.220 0.000 1.054 133 V HN 1.119 nan 8.190 nan 0.000 0.477 134 A N 4.757 127.681 122.820 0.172 0.000 2.275 134 A HA 0.318 4.640 4.320 0.003 0.000 0.212 134 A C 0.312 178.043 177.584 0.245 0.000 1.201 134 A CA 0.390 52.525 52.037 0.163 0.000 0.843 134 A CB 0.058 19.137 19.000 0.132 0.000 0.873 134 A HN 0.830 nan 8.150 nan 0.000 0.492 135 Y N -1.561 118.791 120.300 0.087 0.000 2.620 135 Y HA 0.537 5.087 4.550 -0.001 0.000 0.331 135 Y C -1.291 174.634 175.900 0.042 0.000 1.173 135 Y CA -1.469 56.666 58.100 0.059 0.000 1.076 135 Y CB 0.845 39.335 38.460 0.051 0.000 1.336 135 Y HN 0.035 nan 8.280 nan 0.000 0.459 136 K N 3.595 123.390 120.400 -1.008 0.000 2.546 136 K HA 0.522 4.844 4.320 0.003 0.000 0.264 136 K C -2.567 173.480 176.600 -0.920 0.000 0.937 136 K CA -0.583 55.154 56.287 -0.915 0.000 0.833 136 K CB 2.094 34.285 32.500 -0.515 0.000 1.378 136 K HN 0.734 nan 8.250 nan 0.000 0.432 137 W N 3.950 124.712 121.300 -0.896 0.000 3.624 137 W HA 0.554 5.214 4.660 0.001 0.000 0.312 137 W C -2.141 174.131 176.519 -0.412 0.000 1.203 137 W CA -0.287 56.746 57.345 -0.520 0.000 1.225 137 W CB 1.324 30.583 29.460 -0.336 0.000 1.321 137 W HN 0.274 nan 8.180 nan 0.000 0.506 138 V N 4.028 123.335 119.914 -1.012 0.000 3.120 138 V HA 0.763 4.885 4.120 0.003 0.000 0.303 138 V C -0.483 174.968 176.094 -1.072 0.000 1.238 138 V CA -0.761 61.004 62.300 -0.892 0.000 1.008 138 V CB 2.197 33.735 31.823 -0.474 0.000 1.064 138 V HN 0.580 nan 8.190 nan 0.000 0.434 139 T N -2.217 111.870 114.554 -0.779 0.000 2.952 139 T HA 0.474 4.826 4.350 0.003 0.000 0.305 139 T C -0.341 174.247 174.700 -0.187 0.000 1.064 139 T CA -0.607 61.200 62.100 -0.490 0.000 1.008 139 T CB 1.897 70.503 68.868 -0.436 0.000 1.078 139 T HN 0.500 nan 8.240 nan 0.000 0.459 140 D N 1.193 121.526 120.400 -0.111 0.000 2.363 140 D HA 0.067 4.709 4.640 0.003 0.000 0.226 140 D C 0.426 176.770 176.300 0.073 0.000 1.020 140 D CA 0.410 54.424 54.000 0.022 0.000 0.892 140 D CB 0.040 40.818 40.800 -0.036 0.000 0.900 140 D HN 0.578 nan 8.370 nan 0.000 0.531 141 N N 0.481 119.198 118.700 0.030 0.000 2.414 141 N HA 0.112 4.854 4.740 0.003 0.000 0.256 141 N C -2.002 173.580 175.510 0.120 0.000 1.029 141 N CA -1.937 51.134 53.050 0.035 0.000 0.948 141 N CB 1.664 40.163 38.487 0.019 0.000 1.102 141 N HN -0.250 nan 8.380 nan 0.000 0.496 142 P HA -0.074 nan 4.420 nan 0.000 0.218 142 P C 0.592 177.985 177.300 0.155 0.000 1.148 142 P CA 1.221 64.439 63.100 0.197 0.000 0.822 142 P CB 0.279 32.023 31.700 0.075 0.000 0.784 143 L N -1.811 119.469 121.223 0.095 0.000 2.653 143 L HA 0.146 4.488 4.340 0.003 0.000 0.231 143 L C 0.787 177.719 176.870 0.104 0.000 1.153 143 L CA -0.084 54.804 54.840 0.080 0.000 0.933 143 L CB -0.712 41.364 42.059 0.027 0.000 1.175 143 L HN -0.044 nan 8.230 nan 0.000 0.473 144 N N 1.874 120.663 118.700 0.148 0.000 2.605 144 N HA 0.012 4.754 4.740 0.003 0.000 0.258 144 N C 0.101 175.784 175.510 0.287 0.000 1.156 144 N CA -0.155 53.012 53.050 0.196 0.000 1.008 144 N CB 0.495 39.095 38.487 0.187 0.000 1.354 144 N HN 0.246 nan 8.380 nan 0.000 0.509 145 E N 3.483 123.778 120.200 0.158 0.000 2.354 145 E HA 0.216 4.568 4.350 0.003 0.000 0.269 145 E C -2.274 174.196 176.600 -0.215 0.000 1.036 145 E CA -1.727 54.705 56.400 0.053 0.000 0.876 145 E CB 0.755 30.497 29.700 0.069 0.000 1.009 145 E HN 0.316 nan 8.360 nan 0.000 0.416 146 P HA 0.010 nan 4.420 nan 0.000 0.272 146 P C -1.095 175.523 177.300 -1.138 0.000 1.223 146 P CA -0.097 62.262 63.100 -1.235 0.000 0.784 146 P CB 0.419 31.308 31.700 -1.353 0.000 0.923 147 D N 2.595 122.508 120.400 -0.811 0.000 2.741 147 D HA -0.000 4.641 4.640 0.003 0.000 0.233 147 D C 0.431 176.481 176.300 -0.416 0.000 1.160 147 D CA -0.387 53.326 54.000 -0.477 0.000 1.003 147 D CB -0.537 40.107 40.800 -0.259 0.000 1.064 147 D HN 0.373 nan 8.370 nan 0.000 0.503 148 Y N 0.740 120.932 120.300 -0.180 0.000 2.265 148 Y HA -0.331 4.222 4.550 0.004 0.000 0.280 148 Y C 2.020 177.846 175.900 -0.122 0.000 1.222 148 Y CA 1.347 59.356 58.100 -0.152 0.000 1.226 148 Y CB -0.488 37.900 38.460 -0.120 0.000 0.968 148 Y HN 0.253 nan 8.280 nan 0.000 0.540 149 D N 0.368 120.775 120.400 0.011 0.000 2.127 149 D HA -0.203 4.438 4.640 0.003 0.000 0.190 149 D C 1.842 178.109 176.300 -0.055 0.000 1.000 149 D CA 2.074 56.065 54.000 -0.015 0.000 0.839 149 D CB -0.147 40.638 40.800 -0.025 0.000 0.955 149 D HN 0.557 nan 8.370 nan 0.000 0.446 150 E N -0.019 120.123 120.200 -0.096 0.000 2.051 150 E HA -0.066 4.285 4.350 0.003 0.000 0.189 150 E C 2.350 178.841 176.600 -0.182 0.000 0.979 150 E CA 0.145 56.470 56.400 -0.125 0.000 0.803 150 E CB 0.039 29.666 29.700 -0.123 0.000 0.761 150 E HN -0.009 nan 8.360 nan 0.000 0.451 151 V N 1.043 120.830 119.914 -0.211 0.000 2.439 151 V HA -0.287 3.834 4.120 0.003 0.000 0.253 151 V C 2.175 178.169 176.094 -0.168 0.000 1.074 151 V CA 1.425 63.582 62.300 -0.239 0.000 1.076 151 V CB -0.559 31.165 31.823 -0.165 0.000 0.664 151 V HN 0.147 nan 8.190 nan 0.000 0.461 152 V N 0.823 120.677 119.914 -0.100 0.000 2.283 152 V HA -0.178 3.944 4.120 0.003 0.000 0.243 152 V C 2.714 178.758 176.094 -0.084 0.000 1.039 152 V CA 2.180 64.440 62.300 -0.067 0.000 1.016 152 V CB -0.832 30.972 31.823 -0.032 0.000 0.650 152 V HN 0.624 nan 8.190 nan 0.000 0.449 153 R N 0.695 121.140 120.500 -0.092 0.000 2.148 153 R HA -0.151 4.191 4.340 0.003 0.000 0.227 153 R C 1.775 178.005 176.300 -0.117 0.000 1.103 153 R CA 1.676 57.724 56.100 -0.086 0.000 0.983 153 R CB -0.675 29.581 30.300 -0.073 0.000 0.874 153 R HN 0.424 nan 8.270 nan 0.000 0.451 154 E N 0.496 120.583 120.200 -0.189 0.000 2.482 154 E HA 0.062 4.414 4.350 0.003 0.000 0.196 154 E C 1.209 177.678 176.600 -0.218 0.000 1.047 154 E CA 0.843 57.084 56.400 -0.264 0.000 0.869 154 E CB 0.284 29.671 29.700 -0.521 0.000 0.836 154 E HN 0.490 nan 8.360 nan 0.000 0.520 155 A N 0.427 123.157 122.820 -0.150 0.000 1.942 155 A HA 0.025 4.347 4.320 0.003 0.000 0.209 155 A C 1.834 179.389 177.584 -0.048 0.000 1.214 155 A CA 0.220 52.211 52.037 -0.077 0.000 0.686 155 A CB -0.106 18.863 19.000 -0.052 0.000 0.871 155 A HN 0.111 nan 8.150 nan 0.000 0.460 156 N N 0.597 119.265 118.700 -0.053 0.000 2.289 156 N HA -0.164 4.577 4.740 0.003 0.000 0.184 156 N C 1.633 177.123 175.510 -0.033 0.000 1.016 156 N CA 1.474 54.502 53.050 -0.036 0.000 0.872 156 N CB -0.215 38.251 38.487 -0.036 0.000 0.973 156 N HN 0.697 nan 8.380 nan 0.000 0.433 157 K N 1.498 121.871 120.400 -0.046 0.000 1.973 157 K HA -0.009 4.313 4.320 0.003 0.000 0.210 157 K C 2.007 178.594 176.600 -0.022 0.000 1.045 157 K CA 0.828 57.093 56.287 -0.036 0.000 0.937 157 K CB -0.217 32.252 32.500 -0.051 0.000 0.721 157 K HN -0.010 nan 8.250 nan 0.000 0.438 158 I N 1.616 122.174 120.570 -0.021 0.000 2.399 158 I HA -0.306 3.866 4.170 0.003 0.000 0.254 158 I C 2.493 178.614 176.117 0.007 0.000 1.146 158 I CA 1.135 62.438 61.300 0.004 0.000 1.412 158 I CB -0.416 37.598 38.000 0.023 0.000 1.076 158 I HN 0.362 nan 8.210 nan 0.000 0.432 159 A N 0.999 123.818 122.820 -0.001 0.000 1.832 159 A HA -0.044 4.278 4.320 0.003 0.000 0.214 159 A C 2.431 180.014 177.584 -0.001 0.000 1.204 159 A CA 1.577 53.615 52.037 0.001 0.000 0.606 159 A CB -1.454 17.544 19.000 -0.004 0.000 0.849 159 A HN 0.405 nan 8.150 nan 0.000 0.445 160 G N -0.801 107.996 108.800 -0.006 0.000 2.559 160 G HA2 -0.109 3.853 3.960 0.003 0.000 0.216 160 G HA3 -0.109 3.853 3.960 0.003 0.000 0.216 160 G C 1.271 176.169 174.900 -0.003 0.000 1.126 160 G CA 0.986 46.083 45.100 -0.005 0.000 0.778 160 G HN 0.681 nan 8.290 nan 0.000 0.543 161 E N -0.351 119.848 120.200 -0.002 0.000 1.998 161 E HA -0.021 4.331 4.350 0.003 0.000 0.195 161 E C 0.221 176.823 176.600 0.004 0.000 0.994 161 E CA 0.451 56.852 56.400 0.002 0.000 0.835 161 E CB -0.106 29.598 29.700 0.006 0.000 0.786 161 E HN 0.265 nan 8.360 nan 0.000 0.467 162 L N 2.336 123.563 121.223 0.007 0.000 2.407 162 L HA 0.227 4.569 4.340 0.003 0.000 0.261 162 L C -0.019 176.853 176.870 0.003 0.000 1.108 162 L CA -0.500 54.343 54.840 0.006 0.000 0.995 162 L CB 0.695 42.760 42.059 0.009 0.000 1.349 162 L HN 0.018 nan 8.230 nan 0.000 0.423 163 V N 0.000 119.914 119.914 0.001 0.000 2.409 163 V HA 0.000 4.122 4.120 0.003 0.000 0.244 163 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 163 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556