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 1jy7_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 0.000 176.160 176.094 0.110 0.000 1.182 1 V CA 0.000 62.327 62.300 0.044 0.000 1.235 1 V CB 0.000 31.843 31.823 0.033 0.000 1.184 2 H N -0.614 118.440 119.070 -0.026 0.000 1.858 2 H HA 0.275 4.830 4.556 -0.001 0.000 0.121 2 H C 0.157 175.467 175.328 -0.031 0.000 0.978 2 H CA 0.027 56.060 56.048 -0.024 0.000 0.457 2 H CB -0.056 29.694 29.762 -0.021 0.000 0.362 2 H HN 0.308 nan 8.280 nan 0.000 0.254 3 L N 4.299 125.536 121.223 0.024 0.000 2.667 3 L HA -0.004 4.335 4.340 -0.001 0.000 0.278 3 L C 0.640 177.489 176.870 -0.036 0.000 1.217 3 L CA 1.169 55.969 54.840 -0.068 0.000 0.935 3 L CB 0.384 42.397 42.059 -0.077 0.000 1.193 3 L HN 0.364 nan 8.230 nan 0.000 0.493 4 T N 0.964 115.479 114.554 -0.066 0.000 2.909 4 T HA 0.267 4.617 4.350 -0.001 0.000 0.289 4 T C -1.647 173.029 174.700 -0.040 0.000 1.005 4 T CA -1.944 60.136 62.100 -0.033 0.000 1.084 4 T CB 1.613 70.458 68.868 -0.039 0.000 0.975 4 T HN 0.311 nan 8.240 nan 0.000 0.509 5 P HA -0.376 nan 4.420 nan 0.000 0.223 5 P C 1.815 179.095 177.300 -0.032 0.000 1.073 5 P CA 2.187 65.272 63.100 -0.024 0.000 1.008 5 P CB 0.028 31.719 31.700 -0.016 0.000 0.760 6 E N 0.188 120.368 120.200 -0.034 0.000 2.051 6 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 6 E C 1.863 178.432 176.600 -0.052 0.000 0.991 6 E CA 1.639 58.017 56.400 -0.036 0.000 0.799 6 E CB -1.295 28.384 29.700 -0.034 0.000 0.748 6 E HN 0.390 nan 8.360 nan 0.000 0.449 7 E N 1.113 121.270 120.200 -0.072 0.000 2.033 7 E HA -0.234 4.115 4.350 -0.001 0.000 0.199 7 E C 2.110 178.643 176.600 -0.113 0.000 1.011 7 E CA 1.821 58.158 56.400 -0.105 0.000 0.815 7 E CB -0.165 29.458 29.700 -0.128 0.000 0.755 7 E HN 0.084 nan 8.360 nan 0.000 0.451 8 K N 0.908 121.253 120.400 -0.091 0.000 2.052 8 K HA -0.251 4.068 4.320 -0.001 0.000 0.215 8 K C 2.225 178.782 176.600 -0.071 0.000 1.053 8 K CA 2.359 58.596 56.287 -0.082 0.000 0.934 8 K CB -0.457 32.012 32.500 -0.052 0.000 0.717 8 K HN 0.194 nan 8.250 nan 0.000 0.450 9 S N -0.656 115.016 115.700 -0.047 0.000 2.377 9 S HA 0.044 4.513 4.470 -0.001 0.000 0.223 9 S C 2.231 176.824 174.600 -0.011 0.000 1.030 9 S CA 0.756 58.943 58.200 -0.022 0.000 0.970 9 S CB -0.663 62.529 63.200 -0.012 0.000 0.830 9 S HN 0.369 nan 8.310 nan 0.000 0.473 10 A N 1.941 124.746 122.820 -0.025 0.000 1.892 10 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 10 A C 2.434 180.030 177.584 0.020 0.000 1.188 10 A CA 2.089 54.124 52.037 -0.003 0.000 0.631 10 A CB -1.432 17.550 19.000 -0.029 0.000 0.822 10 A HN 0.478 nan 8.150 nan 0.000 0.447 11 V N 0.546 120.397 119.914 -0.104 0.000 2.287 11 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 11 V C 2.970 179.083 176.094 0.032 0.000 1.053 11 V CA 2.591 64.731 62.300 -0.266 0.000 1.027 11 V CB -1.554 29.953 31.823 -0.526 0.000 0.646 11 V HN 0.844 nan 8.190 nan 0.000 0.447 12 T N -1.117 113.455 114.554 0.031 0.000 2.915 12 T HA -0.081 4.268 4.350 -0.001 0.000 0.269 12 T C 1.930 176.761 174.700 0.217 0.000 1.071 12 T CA 1.244 63.430 62.100 0.144 0.000 1.132 12 T CB -0.469 68.438 68.868 0.066 0.000 0.878 12 T HN 0.483 nan 8.240 nan 0.000 0.479 13 A N 2.228 125.141 122.820 0.155 0.000 1.859 13 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 13 A C 2.447 180.145 177.584 0.189 0.000 1.198 13 A CA 1.661 53.779 52.037 0.135 0.000 0.629 13 A CB -1.093 17.959 19.000 0.087 0.000 0.830 13 A HN 0.511 nan 8.150 nan 0.000 0.446 14 L N -2.249 119.155 121.223 0.302 0.000 1.994 14 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 14 L C 2.621 179.786 176.870 0.491 0.000 1.071 14 L CA 1.569 56.643 54.840 0.390 0.000 0.745 14 L CB -0.635 41.859 42.059 0.726 0.000 0.892 14 L HN 0.735 nan 8.230 nan 0.000 0.431 15 W N 1.091 122.608 121.300 0.361 0.000 2.285 15 W HA -0.261 4.398 4.660 -0.001 0.000 0.290 15 W C 1.928 178.564 176.519 0.195 0.000 1.217 15 W CA 1.500 59.017 57.345 0.285 0.000 1.207 15 W CB -0.190 29.419 29.460 0.248 0.000 1.136 15 W HN 0.277 nan 8.180 nan 0.000 0.546 16 G N 0.072 108.995 108.800 0.205 0.000 2.408 16 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.215 16 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.215 16 G C 1.333 176.242 174.900 0.015 0.000 1.156 16 G CA 0.457 45.603 45.100 0.077 0.000 0.793 16 G HN 0.226 nan 8.290 nan 0.000 0.535 17 K N 0.442 120.867 120.400 0.041 0.000 2.522 17 K HA 0.199 4.518 4.320 -0.001 0.000 0.194 17 K C -0.230 176.457 176.600 0.145 0.000 1.026 17 K CA -0.250 56.044 56.287 0.013 0.000 1.119 17 K CB 0.756 33.161 32.500 -0.158 0.000 0.856 17 K HN 0.114 nan 8.250 nan 0.000 0.513 18 V N 2.954 122.904 119.914 0.060 0.000 2.389 18 V HA -0.003 4.117 4.120 -0.001 0.000 0.264 18 V C 0.374 176.381 176.094 -0.145 0.000 1.049 18 V CA -0.876 61.377 62.300 -0.078 0.000 0.932 18 V CB 0.569 32.057 31.823 -0.558 0.000 1.011 18 V HN 0.303 nan 8.190 nan 0.000 0.475 19 N N 4.524 123.192 118.700 -0.054 0.000 2.412 19 N HA -0.040 4.699 4.740 -0.001 0.000 0.279 19 N C 1.051 176.497 175.510 -0.106 0.000 1.287 19 N CA 0.365 53.383 53.050 -0.054 0.000 0.948 19 N CB 1.414 39.898 38.487 -0.005 0.000 1.255 19 N HN 0.543 nan 8.380 nan 0.000 0.485 20 V N 3.321 123.163 119.914 -0.120 0.000 2.469 20 V HA -0.176 3.943 4.120 -0.001 0.000 0.251 20 V C 0.872 176.927 176.094 -0.064 0.000 1.064 20 V CA 1.838 64.069 62.300 -0.115 0.000 1.066 20 V CB -0.126 31.649 31.823 -0.081 0.000 0.667 20 V HN 0.589 nan 8.190 nan 0.000 0.461 21 D N -0.763 119.610 120.400 -0.044 0.000 2.325 21 D HA 0.057 4.696 4.640 -0.001 0.000 0.225 21 D C 1.437 177.724 176.300 -0.022 0.000 1.096 21 D CA 0.197 54.181 54.000 -0.027 0.000 0.844 21 D CB 0.551 41.338 40.800 -0.020 0.000 0.925 21 D HN 0.590 nan 8.370 nan 0.000 0.513 22 E N -0.194 119.990 120.200 -0.028 0.000 2.870 22 E HA 0.028 4.377 4.350 -0.001 0.000 0.185 22 E C 2.366 178.948 176.600 -0.030 0.000 1.084 22 E CA 0.109 56.507 56.400 -0.004 0.000 1.246 22 E CB -0.067 29.661 29.700 0.047 0.000 1.382 22 E HN -0.051 nan 8.360 nan 0.000 0.492 23 V N 2.074 121.937 119.914 -0.085 0.000 2.278 23 V HA -0.277 3.843 4.120 -0.001 0.000 0.251 23 V C 2.415 178.438 176.094 -0.118 0.000 1.062 23 V CA 2.427 64.621 62.300 -0.176 0.000 1.038 23 V CB -1.349 30.306 31.823 -0.279 0.000 0.646 23 V HN 0.396 nan 8.190 nan 0.000 0.447 24 G N -0.050 108.708 108.800 -0.070 0.000 2.459 24 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 24 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 24 G C 1.609 176.504 174.900 -0.008 0.000 1.183 24 G CA 1.050 46.140 45.100 -0.017 0.000 0.776 24 G HN 0.626 nan 8.290 nan 0.000 0.552 25 G N 0.015 108.809 108.800 -0.011 0.000 2.422 25 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.218 25 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.218 25 G C 1.553 176.444 174.900 -0.014 0.000 1.140 25 G CA 1.098 46.198 45.100 -0.001 0.000 0.775 25 G HN 0.537 nan 8.290 nan 0.000 0.545 26 E N 0.267 120.448 120.200 -0.032 0.000 2.106 26 E HA 0.029 4.379 4.350 -0.001 0.000 0.192 26 E C 2.724 179.288 176.600 -0.062 0.000 0.984 26 E CA 0.816 57.192 56.400 -0.040 0.000 0.806 26 E CB -0.137 29.538 29.700 -0.042 0.000 0.750 26 E HN 0.349 nan 8.360 nan 0.000 0.458 27 A N 1.524 124.301 122.820 -0.073 0.000 1.873 27 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 27 A C 2.170 179.740 177.584 -0.024 0.000 1.186 27 A CA 0.816 52.812 52.037 -0.069 0.000 0.616 27 A CB -0.649 18.301 19.000 -0.084 0.000 0.823 27 A HN 0.403 nan 8.150 nan 0.000 0.442 28 L N -0.080 121.143 121.223 0.001 0.000 2.131 28 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 28 L C 2.244 179.093 176.870 -0.034 0.000 1.092 28 L CA 2.204 57.051 54.840 0.012 0.000 0.759 28 L CB -1.422 40.666 42.059 0.049 0.000 0.903 28 L HN 0.417 nan 8.230 nan 0.000 0.435 29 G N -0.243 108.536 108.800 -0.034 0.000 2.414 29 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.215 29 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.215 29 G C 1.621 176.483 174.900 -0.064 0.000 1.188 29 G CA 0.240 45.312 45.100 -0.045 0.000 0.783 29 G HN 0.311 nan 8.290 nan 0.000 0.537 30 R N -0.242 120.214 120.500 -0.073 0.000 2.127 30 R HA -0.058 4.281 4.340 -0.001 0.000 0.238 30 R C 2.491 178.714 176.300 -0.129 0.000 1.134 30 R CA 1.145 57.181 56.100 -0.107 0.000 0.975 30 R CB -0.652 29.579 30.300 -0.116 0.000 0.865 30 R HN 0.401 nan 8.270 nan 0.000 0.447 31 L N 1.295 122.477 121.223 -0.068 0.000 2.012 31 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 31 L C 2.049 178.874 176.870 -0.074 0.000 1.073 31 L CA 1.650 56.479 54.840 -0.018 0.000 0.748 31 L CB -0.338 41.759 42.059 0.064 0.000 0.891 31 L HN 0.095 nan 8.230 nan 0.000 0.431 32 L N -1.736 119.445 121.223 -0.071 0.000 2.201 32 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 32 L C 2.283 179.089 176.870 -0.107 0.000 1.105 32 L CA 0.623 55.422 54.840 -0.068 0.000 0.775 32 L CB -0.549 41.478 42.059 -0.052 0.000 0.913 32 L HN 0.164 nan 8.230 nan 0.000 0.440 33 V N -1.133 118.701 119.914 -0.134 0.000 2.379 33 V HA -0.140 3.979 4.120 -0.001 0.000 0.243 33 V C 2.291 178.247 176.094 -0.229 0.000 1.035 33 V CA 1.071 63.284 62.300 -0.145 0.000 1.035 33 V CB 0.202 31.951 31.823 -0.124 0.000 0.673 33 V HN 0.141 nan 8.190 nan 0.000 0.457 34 V N -1.320 118.375 119.914 -0.365 0.000 2.548 34 V HA -0.116 4.004 4.120 -0.001 0.000 0.249 34 V C 0.723 176.330 176.094 -0.812 0.000 1.055 34 V CA 1.299 63.232 62.300 -0.612 0.000 1.065 34 V CB -0.591 30.713 31.823 -0.865 0.000 0.681 34 V HN 0.603 nan 8.190 nan 0.000 0.462 35 Y N -0.916 119.172 120.300 -0.353 0.000 2.837 35 Y HA 0.407 4.956 4.550 -0.001 0.000 0.356 35 Y C -1.745 173.686 175.900 -0.781 0.000 1.035 35 Y CA -3.388 54.232 58.100 -0.801 0.000 1.165 35 Y CB 0.285 38.134 38.460 -1.018 0.000 1.147 35 Y HN 0.144 nan 8.280 nan 0.000 0.628 36 P HA -0.252 nan 4.420 nan 0.000 0.218 36 P C 1.329 178.629 177.300 0.001 0.000 1.154 36 P CA 2.307 65.351 63.100 -0.093 0.000 0.872 36 P CB -0.066 31.656 31.700 0.036 0.000 0.790 37 W N -0.203 121.185 121.300 0.148 0.000 2.538 37 W HA -0.070 4.590 4.660 -0.000 0.000 0.254 37 W C 1.332 177.978 176.519 0.211 0.000 1.249 37 W CA 1.448 58.874 57.345 0.136 0.000 1.253 37 W CB -2.403 27.125 29.460 0.113 0.000 1.130 37 W HN -0.023 nan 8.180 nan 0.000 0.618 38 T N -2.392 112.159 114.554 -0.006 0.000 3.113 38 T HA 0.004 4.353 4.350 -0.001 0.000 0.256 38 T C 1.499 176.443 174.700 0.406 0.000 1.131 38 T CA 0.895 63.162 62.100 0.278 0.000 1.074 38 T CB -0.288 68.639 68.868 0.098 0.000 0.944 38 T HN 0.444 nan 8.240 nan 0.000 0.516 39 Q N 0.679 120.625 119.800 0.243 0.000 2.230 39 Q HA 0.037 4.376 4.340 -0.001 0.000 0.202 39 Q C 2.469 178.574 176.000 0.176 0.000 0.963 39 Q CA 0.693 56.639 55.803 0.237 0.000 0.866 39 Q CB -0.197 28.616 28.738 0.126 0.000 0.931 39 Q HN 0.574 nan 8.270 nan 0.000 0.452 40 R N 0.366 120.917 120.500 0.084 0.000 2.154 40 R HA -0.196 4.143 4.340 -0.001 0.000 0.248 40 R C 1.352 177.485 176.300 -0.278 0.000 1.155 40 R CA 1.535 57.557 56.100 -0.129 0.000 0.979 40 R CB -0.195 29.948 30.300 -0.261 0.000 0.869 40 R HN 0.208 nan 8.270 nan 0.000 0.452 41 F N -0.780 119.076 119.950 -0.157 0.000 2.558 41 F HA 0.056 4.582 4.527 -0.002 0.000 0.298 41 F C 0.486 175.831 175.800 -0.757 0.000 1.119 41 F CA 0.506 58.219 58.000 -0.479 0.000 1.451 41 F CB 0.266 38.846 39.000 -0.701 0.000 1.091 41 F HN -0.089 nan 8.300 nan 0.000 0.563 42 F N -0.174 119.733 119.950 -0.072 0.000 2.627 42 F HA 0.271 4.797 4.527 -0.001 0.000 0.329 42 F C 1.152 176.837 175.800 -0.192 0.000 1.378 42 F CA -0.736 57.059 58.000 -0.341 0.000 1.134 42 F CB -0.404 38.220 39.000 -0.626 0.000 1.229 42 F HN -0.079 nan 8.300 nan 0.000 0.537 43 E N 0.453 120.662 120.200 0.016 0.000 2.031 43 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 43 E C 2.193 178.861 176.600 0.114 0.000 0.994 43 E CA 1.728 58.160 56.400 0.053 0.000 0.800 43 E CB -0.063 29.645 29.700 0.013 0.000 0.752 43 E HN 0.496 nan 8.360 nan 0.000 0.447 44 S N 0.806 116.581 115.700 0.124 0.000 2.441 44 S HA -0.180 4.290 4.470 -0.001 0.000 0.242 44 S C 1.710 176.540 174.600 0.383 0.000 1.018 44 S CA 0.974 59.302 58.200 0.213 0.000 0.988 44 S CB -0.795 62.530 63.200 0.209 0.000 0.778 44 S HN 0.256 nan 8.310 nan 0.000 0.498 45 F N 2.422 122.432 119.950 0.099 0.000 2.604 45 F HA 0.232 4.758 4.527 -0.001 0.000 0.298 45 F C 2.113 177.941 175.800 0.047 0.000 1.131 45 F CA -0.020 58.022 58.000 0.070 0.000 1.457 45 F CB -0.192 38.847 39.000 0.064 0.000 1.095 45 F HN 0.611 nan 8.300 nan 0.000 0.574 46 G N 0.333 109.272 108.800 0.232 0.000 2.594 46 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 46 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 46 G C -1.128 173.836 174.900 0.106 0.000 1.163 46 G CA -0.329 44.851 45.100 0.132 0.000 1.074 46 G HN 0.113 nan 8.290 nan 0.000 0.589 47 D N 1.395 121.841 120.400 0.078 0.000 2.317 47 D HA 0.568 5.208 4.640 -0.001 0.000 0.252 47 D C 0.795 177.132 176.300 0.061 0.000 1.174 47 D CA 0.021 54.056 54.000 0.058 0.000 0.866 47 D CB 0.508 41.331 40.800 0.039 0.000 1.127 47 D HN 0.452 nan 8.370 nan 0.000 0.467 48 L N 3.310 124.567 121.223 0.056 0.000 3.393 48 L HA 0.119 4.459 4.340 -0.001 0.000 0.319 48 L C 1.509 178.398 176.870 0.032 0.000 1.309 48 L CA -0.236 54.633 54.840 0.048 0.000 0.962 48 L CB 0.511 42.609 42.059 0.065 0.000 1.391 48 L HN 0.282 nan 8.230 nan 0.000 0.607 49 S N 0.150 115.866 115.700 0.027 0.000 2.329 49 S HA -0.035 4.434 4.470 -0.001 0.000 0.215 49 S C 1.142 175.747 174.600 0.010 0.000 1.031 49 S CA 1.598 59.810 58.200 0.019 0.000 0.985 49 S CB 0.129 63.340 63.200 0.019 0.000 0.917 49 S HN 0.544 nan 8.310 nan 0.000 0.441 50 T N -0.182 114.376 114.554 0.006 0.000 2.907 50 T HA 0.478 4.828 4.350 -0.001 0.000 0.284 50 T C -1.804 172.891 174.700 -0.007 0.000 1.004 50 T CA -1.778 60.322 62.100 -0.001 0.000 1.063 50 T CB 1.414 70.281 68.868 -0.001 0.000 0.992 50 T HN 0.095 nan 8.240 nan 0.000 0.483 51 P HA -0.136 nan 4.420 nan 0.000 0.218 51 P C 0.757 178.046 177.300 -0.018 0.000 1.146 51 P CA 1.175 64.261 63.100 -0.025 0.000 0.813 51 P CB 0.171 31.851 31.700 -0.034 0.000 0.778 52 D N -0.076 120.317 120.400 -0.012 0.000 2.162 52 D HA -0.033 4.606 4.640 -0.001 0.000 0.203 52 D C 2.138 178.435 176.300 -0.004 0.000 0.967 52 D CA 1.163 55.158 54.000 -0.009 0.000 0.840 52 D CB -0.314 40.482 40.800 -0.007 0.000 0.972 52 D HN 0.120 nan 8.370 nan 0.000 0.482 53 A N 1.165 123.985 122.820 -0.000 0.000 1.908 53 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 53 A C 2.556 180.146 177.584 0.010 0.000 1.181 53 A CA 1.205 53.246 52.037 0.007 0.000 0.627 53 A CB -0.747 18.260 19.000 0.013 0.000 0.818 53 A HN 0.113 nan 8.150 nan 0.000 0.445 54 V N -0.043 119.874 119.914 0.006 0.000 2.237 54 V HA -0.286 3.834 4.120 -0.001 0.000 0.245 54 V C 2.589 178.683 176.094 -0.001 0.000 1.046 54 V CA 2.011 64.314 62.300 0.006 0.000 1.007 54 V CB -0.748 31.069 31.823 -0.010 0.000 0.638 54 V HN 0.505 nan 8.190 nan 0.000 0.445 55 M N 0.592 120.187 119.600 -0.009 0.000 2.346 55 M HA -0.029 4.450 4.480 -0.001 0.000 0.263 55 M C 1.644 177.940 176.300 -0.007 0.000 1.064 55 M CA 1.528 56.822 55.300 -0.010 0.000 1.083 55 M CB -1.400 31.193 32.600 -0.011 0.000 1.399 55 M HN 0.458 nan 8.290 nan 0.000 0.435 56 G N 0.689 109.485 108.800 -0.006 0.000 4.125 56 G HA2 0.070 4.029 3.960 -0.001 0.000 0.301 56 G HA3 0.070 4.029 3.960 -0.001 0.000 0.301 56 G C -0.136 174.758 174.900 -0.009 0.000 1.273 56 G CA -0.311 44.785 45.100 -0.008 0.000 1.095 56 G HN 0.290 nan 8.290 nan 0.000 0.582 57 N N 0.788 119.481 118.700 -0.012 0.000 2.479 57 N HA 0.299 5.038 4.740 -0.001 0.000 0.261 57 N C -1.943 173.535 175.510 -0.053 0.000 0.979 57 N CA -1.761 51.276 53.050 -0.022 0.000 0.930 57 N CB 2.940 41.429 38.487 0.002 0.000 1.172 57 N HN -0.185 nan 8.380 nan 0.000 0.499 58 P HA -0.138 nan 4.420 nan 0.000 0.216 58 P C 0.882 178.100 177.300 -0.136 0.000 1.153 58 P CA 1.584 64.636 63.100 -0.080 0.000 0.858 58 P CB 0.498 32.157 31.700 -0.068 0.000 0.789 59 K N -0.776 119.479 120.400 -0.241 0.000 2.057 59 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 59 K C 2.010 178.307 176.600 -0.505 0.000 1.050 59 K CA 1.088 57.076 56.287 -0.497 0.000 0.935 59 K CB -0.888 31.094 32.500 -0.863 0.000 0.715 59 K HN -0.008 nan 8.250 nan 0.000 0.439 60 V N 2.937 122.684 119.914 -0.278 0.000 2.233 60 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 60 V C 2.263 178.379 176.094 0.036 0.000 1.050 60 V CA 2.214 64.518 62.300 0.008 0.000 1.010 60 V CB -0.510 31.345 31.823 0.054 0.000 0.637 60 V HN 0.437 nan 8.190 nan 0.000 0.444 61 K N 0.942 121.337 120.400 -0.008 0.000 2.283 61 K HA 0.016 4.335 4.320 -0.001 0.000 0.202 61 K C 1.998 178.602 176.600 0.006 0.000 1.048 61 K CA 1.416 57.705 56.287 0.004 0.000 0.948 61 K CB -0.372 32.121 32.500 -0.010 0.000 0.742 61 K HN 0.382 nan 8.250 nan 0.000 0.458 62 A N 1.504 124.316 122.820 -0.014 0.000 1.929 62 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 62 A C 2.017 179.634 177.584 0.055 0.000 1.176 62 A CA 1.488 53.523 52.037 -0.003 0.000 0.628 62 A CB -0.697 18.276 19.000 -0.044 0.000 0.816 62 A HN 0.557 nan 8.150 nan 0.000 0.444 63 H N -0.505 118.567 119.070 0.004 0.000 2.403 63 H HA 0.087 4.642 4.556 -0.001 0.000 0.298 63 H C 2.088 177.492 175.328 0.126 0.000 1.059 63 H CA 1.530 57.647 56.048 0.115 0.000 1.363 63 H CB -0.436 29.491 29.762 0.274 0.000 1.410 63 H HN 0.321 nan 8.280 nan 0.000 0.528 64 G N 0.492 109.347 108.800 0.093 0.000 2.450 64 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.220 64 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.220 64 G C 1.687 176.591 174.900 0.006 0.000 1.130 64 G CA 0.827 45.951 45.100 0.039 0.000 0.760 64 G HN 0.439 nan 8.290 nan 0.000 0.557 65 K N 0.443 120.845 120.400 0.003 0.000 2.147 65 K HA -0.033 4.287 4.320 -0.001 0.000 0.205 65 K C 2.373 178.982 176.600 0.016 0.000 1.049 65 K CA 1.032 57.326 56.287 0.012 0.000 0.936 65 K CB -0.084 32.421 32.500 0.009 0.000 0.722 65 K HN 0.214 nan 8.250 nan 0.000 0.446 66 K N -0.049 120.326 120.400 -0.042 0.000 2.155 66 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 66 K C 1.907 178.506 176.600 -0.001 0.000 1.052 66 K CA 0.974 57.233 56.287 -0.045 0.000 0.948 66 K CB 0.168 32.594 32.500 -0.124 0.000 0.728 66 K HN -0.003 nan 8.250 nan 0.000 0.448 67 V N 1.948 121.857 119.914 -0.009 0.000 2.358 67 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 67 V C 2.219 178.527 176.094 0.357 0.000 1.047 67 V CA 1.413 63.805 62.300 0.152 0.000 1.035 67 V CB -0.374 31.564 31.823 0.192 0.000 0.658 67 V HN 0.278 nan 8.190 nan 0.000 0.452 68 L N 0.446 121.856 121.223 0.312 0.000 2.201 68 L HA -0.065 4.274 4.340 -0.001 0.000 0.212 68 L C 2.580 179.703 176.870 0.422 0.000 1.105 68 L CA 1.419 56.521 54.840 0.437 0.000 0.775 68 L CB -0.978 41.228 42.059 0.245 0.000 0.913 68 L HN 0.494 nan 8.230 nan 0.000 0.440 69 G N -0.319 108.631 108.800 0.250 0.000 2.440 69 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.218 69 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.218 69 G C 1.727 176.740 174.900 0.188 0.000 1.154 69 G CA 0.811 46.026 45.100 0.192 0.000 0.767 69 G HN 0.484 nan 8.290 nan 0.000 0.552 70 A N -0.029 122.895 122.820 0.174 0.000 1.969 70 A HA 0.200 4.519 4.320 -0.001 0.000 0.218 70 A C 2.139 179.791 177.584 0.115 0.000 1.169 70 A CA 1.147 53.240 52.037 0.094 0.000 0.635 70 A CB -0.405 18.650 19.000 0.091 0.000 0.810 70 A HN 0.315 nan 8.150 nan 0.000 0.445 71 F N 0.293 120.378 119.950 0.224 0.000 2.118 71 F HA -0.084 4.442 4.527 -0.001 0.000 0.293 71 F C 2.818 178.664 175.800 0.076 0.000 1.102 71 F CA 1.570 59.664 58.000 0.156 0.000 1.247 71 F CB -0.497 38.573 39.000 0.118 0.000 1.017 71 F HN 0.111 nan 8.300 nan 0.000 0.475 72 S N -0.260 115.698 115.700 0.430 0.000 2.392 72 S HA -0.261 4.208 4.470 -0.001 0.000 0.232 72 S C 1.796 176.488 174.600 0.153 0.000 1.041 72 S CA 1.616 60.044 58.200 0.380 0.000 1.026 72 S CB -0.444 63.049 63.200 0.487 0.000 0.845 72 S HN 0.396 nan 8.310 nan 0.000 0.465 73 D N 1.008 121.482 120.400 0.123 0.000 2.081 73 D HA -0.070 4.570 4.640 -0.001 0.000 0.194 73 D C 2.244 178.560 176.300 0.028 0.000 0.986 73 D CA 1.412 55.438 54.000 0.044 0.000 0.837 73 D CB -0.639 40.143 40.800 -0.029 0.000 0.985 73 D HN 0.433 nan 8.370 nan 0.000 0.448 74 G N 0.739 109.540 108.800 0.001 0.000 2.501 74 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.220 74 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.220 74 G C 1.586 176.530 174.900 0.074 0.000 1.114 74 G CA 0.349 45.504 45.100 0.090 0.000 0.757 74 G HN 0.275 nan 8.290 nan 0.000 0.559 75 L N 0.725 121.945 121.223 -0.004 0.000 2.376 75 L HA 0.344 4.684 4.340 -0.001 0.000 0.219 75 L C 2.629 179.423 176.870 -0.127 0.000 1.133 75 L CA 1.439 56.214 54.840 -0.108 0.000 0.816 75 L CB -0.184 41.709 42.059 -0.276 0.000 0.933 75 L HN 0.187 nan 8.230 nan 0.000 0.449 76 A N -2.754 119.962 122.820 -0.172 0.000 2.308 76 A HA 0.110 4.429 4.320 -0.001 0.000 0.217 76 A C 0.636 177.937 177.584 -0.472 0.000 1.216 76 A CA 0.082 51.928 52.037 -0.317 0.000 0.864 76 A CB -0.351 18.407 19.000 -0.402 0.000 0.902 76 A HN 0.525 nan 8.150 nan 0.000 0.499 77 H N -0.138 118.911 119.070 -0.035 0.000 2.674 77 H HA 0.278 4.833 4.556 -0.001 0.000 0.235 77 H C 0.797 176.112 175.328 -0.021 0.000 1.330 77 H CA -0.358 55.668 56.048 -0.037 0.000 1.052 77 H CB -0.018 29.704 29.762 -0.067 0.000 1.954 77 H HN 0.296 nan 8.280 nan 0.000 0.566 78 L N -0.334 120.920 121.223 0.051 0.000 2.189 78 L HA -0.207 4.133 4.340 -0.001 0.000 0.214 78 L C 1.649 178.541 176.870 0.037 0.000 1.097 78 L CA 1.102 55.963 54.840 0.035 0.000 0.764 78 L CB -0.066 41.991 42.059 -0.003 0.000 0.900 78 L HN 0.167 nan 8.230 nan 0.000 0.436 79 D N 0.115 120.539 120.400 0.040 0.000 2.077 79 D HA -0.185 4.455 4.640 -0.001 0.000 0.193 79 D C 1.294 177.604 176.300 0.017 0.000 0.989 79 D CA 1.382 55.398 54.000 0.026 0.000 0.831 79 D CB -0.378 40.439 40.800 0.029 0.000 0.979 79 D HN 0.198 nan 8.370 nan 0.000 0.449 80 N N 0.259 118.972 118.700 0.022 0.000 3.301 80 N HA 0.060 4.799 4.740 -0.001 0.000 0.289 80 N C 0.392 175.906 175.510 0.008 0.000 1.343 80 N CA -0.081 52.965 53.050 -0.007 0.000 1.136 80 N CB 0.120 38.584 38.487 -0.039 0.000 1.402 80 N HN -0.098 nan 8.380 nan 0.000 0.516 81 L N 1.158 122.403 121.223 0.037 0.000 2.095 81 L HA 0.222 4.562 4.340 -0.001 0.000 0.204 81 L C 1.254 178.191 176.870 0.112 0.000 1.080 81 L CA 1.457 56.363 54.840 0.110 0.000 0.759 81 L CB -0.127 41.984 42.059 0.088 0.000 0.914 81 L HN 0.189 nan 8.230 nan 0.000 0.439 82 K N -0.098 120.297 120.400 -0.008 0.000 2.699 82 K HA 0.162 4.482 4.320 -0.001 0.000 0.205 82 K C 1.175 177.736 176.600 -0.065 0.000 1.008 82 K CA 0.723 56.950 56.287 -0.099 0.000 1.100 82 K CB -0.630 31.714 32.500 -0.260 0.000 0.878 82 K HN 0.412 nan 8.250 nan 0.000 0.496 83 G N -2.352 106.440 108.800 -0.013 0.000 2.800 83 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.180 83 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.180 83 G C 1.074 175.926 174.900 -0.080 0.000 1.297 83 G CA -0.240 44.838 45.100 -0.037 0.000 0.884 83 G HN 0.219 nan 8.290 nan 0.000 0.869 84 T N 1.012 115.497 114.554 -0.116 0.000 2.904 84 T HA 0.061 4.410 4.350 -0.001 0.000 0.267 84 T C 1.424 175.865 174.700 -0.432 0.000 1.059 84 T CA 0.700 62.603 62.100 -0.328 0.000 1.137 84 T CB -0.253 68.337 68.868 -0.464 0.000 0.879 84 T HN 0.209 nan 8.240 nan 0.000 0.467 85 F N 0.934 120.810 119.950 -0.124 0.000 2.693 85 F HA 0.494 5.020 4.527 -0.001 0.000 0.303 85 F C 2.095 177.827 175.800 -0.113 0.000 1.097 85 F CA -0.581 57.337 58.000 -0.136 0.000 1.330 85 F CB -0.570 38.313 39.000 -0.195 0.000 1.067 85 F HN 0.064 nan 8.300 nan 0.000 0.565 86 A N 0.227 123.064 122.820 0.028 0.000 1.929 86 A HA -0.293 4.027 4.320 -0.001 0.000 0.221 86 A C 2.332 179.911 177.584 -0.008 0.000 1.211 86 A CA 2.843 54.883 52.037 0.004 0.000 0.657 86 A CB -1.221 17.767 19.000 -0.019 0.000 0.827 86 A HN 0.344 nan 8.150 nan 0.000 0.462 87 T N -0.024 114.522 114.554 -0.014 0.000 2.770 87 T HA 0.025 4.374 4.350 -0.001 0.000 0.263 87 T C 1.789 176.504 174.700 0.025 0.000 1.039 87 T CA 1.260 63.356 62.100 -0.007 0.000 1.142 87 T CB -0.345 68.513 68.868 -0.017 0.000 0.868 87 T HN 0.369 nan 8.240 nan 0.000 0.435 88 L N 1.032 122.294 121.223 0.065 0.000 2.187 88 L HA -0.106 4.234 4.340 -0.001 0.000 0.213 88 L C 2.777 179.736 176.870 0.149 0.000 1.100 88 L CA 0.733 55.670 54.840 0.163 0.000 0.765 88 L CB -0.542 41.636 42.059 0.199 0.000 0.904 88 L HN 0.279 nan 8.230 nan 0.000 0.437 89 S N 0.015 115.731 115.700 0.026 0.000 2.335 89 S HA -0.250 4.220 4.470 -0.001 0.000 0.216 89 S C 1.967 176.516 174.600 -0.086 0.000 1.032 89 S CA 1.631 59.785 58.200 -0.076 0.000 1.000 89 S CB -0.110 63.033 63.200 -0.094 0.000 0.928 89 S HN 0.511 nan 8.310 nan 0.000 0.434 90 E N 0.074 120.232 120.200 -0.071 0.000 2.130 90 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 90 E C 2.076 178.646 176.600 -0.050 0.000 0.998 90 E CA 1.505 57.860 56.400 -0.076 0.000 0.806 90 E CB -0.311 29.359 29.700 -0.050 0.000 0.738 90 E HN 0.455 nan 8.360 nan 0.000 0.459 91 L N 0.736 121.951 121.223 -0.013 0.000 1.948 91 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 91 L C 2.031 178.874 176.870 -0.045 0.000 1.074 91 L CA 2.388 57.205 54.840 -0.038 0.000 0.753 91 L CB -1.040 40.998 42.059 -0.035 0.000 0.888 91 L HN 0.182 nan 8.230 nan 0.000 0.432 92 H N -1.524 117.545 119.070 -0.001 0.000 2.489 92 H HA -0.112 4.443 4.556 -0.001 0.000 0.293 92 H C 2.204 177.598 175.328 0.109 0.000 1.066 92 H CA 1.551 57.642 56.048 0.071 0.000 1.305 92 H CB -0.439 29.422 29.762 0.164 0.000 1.386 92 H HN 0.433 nan 8.280 nan 0.000 0.551 93 C N 0.384 119.747 119.300 0.106 0.000 2.587 93 C HA -0.060 4.399 4.460 -0.001 0.000 0.282 93 C C 2.025 177.103 174.990 0.148 0.000 1.277 93 C CA 1.132 60.188 59.018 0.062 0.000 1.702 93 C CB -0.226 27.188 27.740 -0.544 0.000 2.113 93 C HN 0.759 nan 8.230 nan 0.000 0.490 94 D N -0.691 119.685 120.400 -0.039 0.000 2.398 94 D HA 0.030 4.669 4.640 -0.001 0.000 0.210 94 D C 1.453 177.540 176.300 -0.355 0.000 1.094 94 D CA 0.238 54.167 54.000 -0.119 0.000 0.839 94 D CB -0.209 40.606 40.800 0.024 0.000 0.963 94 D HN 0.367 nan 8.370 nan 0.000 0.506 95 K N 0.459 120.676 120.400 -0.305 0.000 2.240 95 K HA 0.247 4.566 4.320 -0.001 0.000 0.202 95 K C 2.054 178.479 176.600 -0.292 0.000 1.053 95 K CA 0.280 56.425 56.287 -0.238 0.000 0.973 95 K CB 0.474 32.899 32.500 -0.126 0.000 0.924 95 K HN 0.158 nan 8.250 nan 0.000 0.477 96 L N -0.059 121.029 121.223 -0.225 0.000 2.556 96 L HA 0.147 4.486 4.340 -0.001 0.000 0.226 96 L C -0.352 176.608 176.870 0.150 0.000 1.089 96 L CA 0.026 54.848 54.840 -0.029 0.000 0.864 96 L CB -0.165 41.884 42.059 -0.018 0.000 1.067 96 L HN 0.275 nan 8.230 nan 0.000 0.477 97 H N -0.319 118.881 119.070 0.216 0.000 2.750 97 H HA -0.093 4.462 4.556 -0.001 0.000 0.327 97 H C -0.589 174.905 175.328 0.278 0.000 1.199 97 H CA 0.090 56.275 56.048 0.229 0.000 1.149 97 H CB -1.897 27.959 29.762 0.157 0.000 1.543 97 H HN 0.025 nan 8.280 nan 0.000 0.427 98 V N 1.117 121.203 119.914 0.286 0.000 2.407 98 V HA 0.080 4.199 4.120 -0.001 0.000 0.278 98 V C 0.962 177.027 176.094 -0.048 0.000 1.037 98 V CA -0.534 61.808 62.300 0.069 0.000 0.900 98 V CB 1.882 33.612 31.823 -0.155 0.000 0.983 98 V HN 0.393 nan 8.190 nan 0.000 0.459 99 D N 7.163 127.511 120.400 -0.087 0.000 2.425 99 D HA 0.143 4.782 4.640 -0.001 0.000 0.247 99 D C -1.007 175.024 176.300 -0.448 0.000 1.147 99 D CA -1.083 52.794 54.000 -0.204 0.000 0.879 99 D CB 1.414 42.139 40.800 -0.126 0.000 1.179 99 D HN 0.296 nan 8.370 nan 0.000 0.456 100 P HA -0.227 nan 4.420 nan 0.000 0.217 100 P C 1.055 178.112 177.300 -0.404 0.000 1.148 100 P CA 0.995 63.718 63.100 -0.628 0.000 0.828 100 P CB 0.258 31.962 31.700 0.007 0.000 0.783 101 E N 1.161 121.233 120.200 -0.213 0.000 2.147 101 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 101 E C 1.722 178.260 176.600 -0.102 0.000 1.005 101 E CA 1.867 58.204 56.400 -0.105 0.000 0.810 101 E CB -1.242 28.407 29.700 -0.085 0.000 0.736 101 E HN 0.353 nan 8.360 nan 0.000 0.460 102 N N -1.313 117.274 118.700 -0.188 0.000 2.381 102 N HA -0.109 4.631 4.740 -0.001 0.000 0.182 102 N C 1.088 176.586 175.510 -0.020 0.000 1.025 102 N CA 0.853 53.840 53.050 -0.106 0.000 0.888 102 N CB -0.149 38.266 38.487 -0.120 0.000 0.965 102 N HN 0.146 nan 8.380 nan 0.000 0.438 103 F N 1.265 121.220 119.950 0.008 0.000 2.146 103 F HA 0.014 4.540 4.527 -0.001 0.000 0.298 103 F C 2.214 178.021 175.800 0.011 0.000 1.096 103 F CA 0.709 58.702 58.000 -0.011 0.000 1.275 103 F CB -0.657 38.320 39.000 -0.039 0.000 1.008 103 F HN -0.080 nan 8.300 nan 0.000 0.480 104 R N 0.335 120.944 120.500 0.182 0.000 2.091 104 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 104 R C 2.236 178.583 176.300 0.077 0.000 1.136 104 R CA 1.419 57.585 56.100 0.110 0.000 0.959 104 R CB -0.779 29.558 30.300 0.063 0.000 0.856 104 R HN 0.312 nan 8.270 nan 0.000 0.437 105 L N 0.315 121.555 121.223 0.029 0.000 1.989 105 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 105 L C 2.467 179.391 176.870 0.090 0.000 1.071 105 L CA 1.014 55.841 54.840 -0.022 0.000 0.749 105 L CB -0.617 41.314 42.059 -0.212 0.000 0.890 105 L HN 0.209 nan 8.230 nan 0.000 0.431 106 L N 0.585 121.883 121.223 0.125 0.000 2.131 106 L HA -0.071 4.269 4.340 -0.001 0.000 0.210 106 L C 2.296 179.244 176.870 0.130 0.000 1.092 106 L CA 1.914 56.844 54.840 0.149 0.000 0.759 106 L CB -0.951 41.224 42.059 0.194 0.000 0.903 106 L HN 0.142 nan 8.230 nan 0.000 0.435 107 G N -0.759 108.129 108.800 0.147 0.000 2.418 107 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.217 107 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.217 107 G C 1.442 176.382 174.900 0.066 0.000 1.158 107 G CA 0.998 46.176 45.100 0.131 0.000 0.771 107 G HN 0.579 nan 8.290 nan 0.000 0.545 108 N N 0.176 118.920 118.700 0.073 0.000 2.216 108 N HA -0.084 4.656 4.740 -0.001 0.000 0.183 108 N C 2.408 177.932 175.510 0.023 0.000 1.017 108 N CA 1.184 54.269 53.050 0.058 0.000 0.861 108 N CB -0.048 38.487 38.487 0.079 0.000 0.986 108 N HN 0.323 nan 8.380 nan 0.000 0.428 109 V N -0.504 119.432 119.914 0.036 0.000 2.626 109 V HA -0.077 4.043 4.120 -0.001 0.000 0.252 109 V C 1.964 178.000 176.094 -0.096 0.000 1.067 109 V CA 1.115 63.407 62.300 -0.014 0.000 1.081 109 V CB -0.778 31.057 31.823 0.021 0.000 0.686 109 V HN 0.290 nan 8.190 nan 0.000 0.468 110 L N -0.163 120.996 121.223 -0.106 0.000 2.056 110 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 110 L C 2.612 179.333 176.870 -0.248 0.000 1.078 110 L CA 1.652 56.372 54.840 -0.200 0.000 0.749 110 L CB -0.076 41.822 42.059 -0.269 0.000 0.901 110 L HN 0.282 nan 8.230 nan 0.000 0.433 111 V N -0.597 119.213 119.914 -0.173 0.000 2.295 111 V HA -0.357 3.762 4.120 -0.001 0.000 0.246 111 V C 2.642 178.536 176.094 -0.333 0.000 1.049 111 V CA 1.984 64.166 62.300 -0.197 0.000 1.024 111 V CB -0.662 31.156 31.823 -0.008 0.000 0.648 111 V HN 0.595 nan 8.190 nan 0.000 0.447 112 C N -0.508 118.660 119.300 -0.220 0.000 2.413 112 C HA -0.117 4.343 4.460 -0.001 0.000 0.277 112 C C 2.733 177.541 174.990 -0.302 0.000 1.265 112 C CA 0.944 59.824 59.018 -0.231 0.000 1.752 112 C CB -0.953 26.693 27.740 -0.155 0.000 1.998 112 C HN 0.462 nan 8.230 nan 0.000 0.489 113 V N 0.756 120.477 119.914 -0.321 0.000 2.379 113 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 113 V C 2.355 178.111 176.094 -0.564 0.000 1.044 113 V CA 1.653 63.730 62.300 -0.372 0.000 1.036 113 V CB -0.654 30.952 31.823 -0.362 0.000 0.664 113 V HN 0.539 nan 8.190 nan 0.000 0.453 114 L N 0.412 121.230 121.223 -0.675 0.000 2.046 114 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 114 L C 2.680 178.958 176.870 -0.987 0.000 1.077 114 L CA 1.702 55.990 54.840 -0.919 0.000 0.747 114 L CB -0.789 40.744 42.059 -0.877 0.000 0.896 114 L HN 0.379 nan 8.230 nan 0.000 0.432 115 A N -1.571 120.581 122.820 -1.115 0.000 2.121 115 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 115 A C 2.150 179.587 177.584 -0.245 0.000 1.154 115 A CA 1.217 52.741 52.037 -0.854 0.000 0.679 115 A CB -0.859 17.717 19.000 -0.707 0.000 0.795 115 A HN 0.537 nan 8.150 nan 0.000 0.458 116 H N -1.736 117.126 119.070 -0.346 0.000 2.372 116 H HA -0.078 4.477 4.556 -0.001 0.000 0.301 116 H C 1.942 177.305 175.328 0.058 0.000 1.065 116 H CA 1.527 57.499 56.048 -0.127 0.000 1.364 116 H CB 0.027 29.709 29.762 -0.133 0.000 1.406 116 H HN 0.759 nan 8.280 nan 0.000 0.521 117 H N -0.954 117.963 119.070 -0.255 0.000 2.384 117 H HA -0.017 4.538 4.556 -0.001 0.000 0.300 117 H C 1.359 176.768 175.328 0.135 0.000 1.057 117 H CA 0.389 56.318 56.048 -0.197 0.000 1.370 117 H CB 0.100 29.716 29.762 -0.242 0.000 1.417 117 H HN 0.329 nan 8.280 nan 0.000 0.527 118 F N 1.663 121.640 119.950 0.045 0.000 2.754 118 F HA 0.018 4.545 4.527 -0.001 0.000 0.303 118 F C 2.035 177.886 175.800 0.084 0.000 1.196 118 F CA -0.300 57.742 58.000 0.070 0.000 1.416 118 F CB -0.165 38.915 39.000 0.134 0.000 1.092 118 F HN 0.298 nan 8.300 nan 0.000 0.541 119 G N 2.092 111.031 108.800 0.231 0.000 2.714 119 G HA2 -0.441 3.519 3.960 -0.001 0.000 0.368 119 G HA3 -0.441 3.519 3.960 -0.001 0.000 0.368 119 G C 1.230 176.240 174.900 0.184 0.000 1.034 119 G CA 1.241 46.437 45.100 0.160 0.000 0.867 119 G HN 0.408 nan 8.290 nan 0.000 0.751 120 K N 0.920 121.407 120.400 0.145 0.000 2.404 120 K HA 0.189 4.508 4.320 -0.001 0.000 0.194 120 K C 2.209 178.894 176.600 0.141 0.000 1.023 120 K CA 0.528 56.894 56.287 0.131 0.000 1.094 120 K CB 0.314 32.863 32.500 0.081 0.000 0.841 120 K HN 0.586 nan 8.250 nan 0.000 0.523 121 E N 0.067 120.371 120.200 0.172 0.000 2.285 121 E HA -0.060 4.290 4.350 -0.001 0.000 0.194 121 E C -0.301 176.431 176.600 0.221 0.000 0.997 121 E CA 0.215 56.700 56.400 0.142 0.000 0.845 121 E CB 0.183 29.922 29.700 0.065 0.000 0.782 121 E HN 0.095 nan 8.360 nan 0.000 0.491 122 F N 2.671 122.716 119.950 0.158 0.000 2.652 122 F HA 0.032 4.559 4.527 -0.001 0.000 0.352 122 F C 0.524 176.388 175.800 0.106 0.000 1.259 122 F CA -0.284 57.812 58.000 0.159 0.000 1.249 122 F CB -0.213 38.874 39.000 0.145 0.000 1.628 122 F HN -0.217 nan 8.300 nan 0.000 0.654 123 T N 2.180 116.692 114.554 -0.070 0.000 2.849 123 T HA 0.278 4.627 4.350 -0.001 0.000 0.284 123 T C -1.669 172.948 174.700 -0.139 0.000 1.004 123 T CA -1.714 60.353 62.100 -0.056 0.000 1.021 123 T CB 1.425 70.274 68.868 -0.032 0.000 1.013 123 T HN 0.166 nan 8.240 nan 0.000 0.527 124 P HA -0.032 nan 4.420 nan 0.000 0.216 124 P C -1.503 175.751 177.300 -0.078 0.000 1.153 124 P CA 1.305 64.379 63.100 -0.044 0.000 0.858 124 P CB -1.089 30.608 31.700 -0.006 0.000 0.789 125 P HA -0.088 nan 4.420 nan 0.000 0.220 125 P C 1.410 178.644 177.300 -0.110 0.000 1.148 125 P CA 1.012 64.067 63.100 -0.075 0.000 0.803 125 P CB -0.309 31.357 31.700 -0.056 0.000 0.782 126 V N -0.388 119.421 119.914 -0.176 0.000 2.302 126 V HA -0.223 3.896 4.120 -0.001 0.000 0.243 126 V C 2.642 178.578 176.094 -0.262 0.000 1.036 126 V CA 1.612 63.778 62.300 -0.224 0.000 1.020 126 V CB -1.263 30.347 31.823 -0.355 0.000 0.657 126 V HN 0.133 nan 8.190 nan 0.000 0.453 127 Q N 0.241 119.760 119.800 -0.469 0.000 2.077 127 Q HA -0.284 4.055 4.340 -0.001 0.000 0.206 127 Q C 2.288 178.294 176.000 0.011 0.000 0.989 127 Q CA 2.363 58.039 55.803 -0.211 0.000 0.853 127 Q CB -0.331 28.394 28.738 -0.021 0.000 0.907 127 Q HN 0.620 nan 8.270 nan 0.000 0.418 128 A N 0.641 123.443 122.820 -0.031 0.000 1.948 128 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 128 A C 2.229 179.798 177.584 -0.025 0.000 1.177 128 A CA 1.995 54.024 52.037 -0.014 0.000 0.636 128 A CB -0.924 18.054 19.000 -0.037 0.000 0.815 128 A HN 0.586 nan 8.150 nan 0.000 0.449 129 A N -1.573 121.215 122.820 -0.054 0.000 1.841 129 A HA -0.043 4.276 4.320 -0.001 0.000 0.214 129 A C 2.080 179.614 177.584 -0.082 0.000 1.195 129 A CA 1.494 53.468 52.037 -0.105 0.000 0.611 129 A CB -0.923 17.983 19.000 -0.157 0.000 0.835 129 A HN 0.531 nan 8.150 nan 0.000 0.443 130 Y N 0.589 120.873 120.300 -0.026 0.000 2.256 130 Y HA -0.246 4.303 4.550 -0.001 0.000 0.288 130 Y C 2.825 178.746 175.900 0.035 0.000 1.155 130 Y CA 1.851 59.967 58.100 0.026 0.000 1.203 130 Y CB -0.110 38.425 38.460 0.125 0.000 0.980 130 Y HN 0.345 nan 8.280 nan 0.000 0.530 131 Q N 0.310 120.220 119.800 0.184 0.000 2.135 131 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 131 Q C 2.037 178.086 176.000 0.080 0.000 0.981 131 Q CA 1.441 57.321 55.803 0.127 0.000 0.856 131 Q CB -0.237 28.558 28.738 0.095 0.000 0.902 131 Q HN 0.536 nan 8.270 nan 0.000 0.425 132 K N -0.137 120.286 120.400 0.038 0.000 2.031 132 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 132 K C 2.256 178.868 176.600 0.021 0.000 1.049 132 K CA 1.002 57.301 56.287 0.020 0.000 0.939 132 K CB -0.054 32.432 32.500 -0.023 0.000 0.717 132 K HN -0.020 nan 8.250 nan 0.000 0.438 133 V N 1.320 121.235 119.914 0.002 0.000 2.220 133 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 133 V C 2.338 178.471 176.094 0.064 0.000 1.049 133 V CA 1.724 64.027 62.300 0.004 0.000 1.003 133 V CB -0.525 31.274 31.823 -0.040 0.000 0.634 133 V HN 0.085 nan 8.190 nan 0.000 0.444 134 V N 0.214 120.205 119.914 0.128 0.000 2.313 134 V HA -0.378 3.741 4.120 -0.001 0.000 0.253 134 V C 2.697 178.844 176.094 0.089 0.000 1.070 134 V CA 2.454 64.854 62.300 0.166 0.000 1.057 134 V CB -1.192 30.726 31.823 0.158 0.000 0.653 134 V HN 0.613 nan 8.190 nan 0.000 0.450 135 A N -0.037 122.822 122.820 0.064 0.000 1.902 135 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 135 A C 2.419 180.004 177.584 0.002 0.000 1.181 135 A CA 2.017 54.079 52.037 0.042 0.000 0.623 135 A CB -1.202 17.826 19.000 0.046 0.000 0.818 135 A HN 0.562 nan 8.150 nan 0.000 0.443 136 G N -0.594 108.199 108.800 -0.012 0.000 2.402 136 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.216 136 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.216 136 G C 1.487 176.299 174.900 -0.147 0.000 1.162 136 G CA 1.180 46.251 45.100 -0.048 0.000 0.777 136 G HN 0.324 nan 8.290 nan 0.000 0.539 137 V N 1.530 121.323 119.914 -0.202 0.000 2.332 137 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 137 V C 3.259 179.015 176.094 -0.563 0.000 1.055 137 V CA 2.121 64.110 62.300 -0.518 0.000 1.038 137 V CB -0.852 30.709 31.823 -0.437 0.000 0.651 137 V HN 0.486 nan 8.190 nan 0.000 0.450 138 A N 0.105 122.766 122.820 -0.265 0.000 1.854 138 A HA -0.201 4.119 4.320 -0.001 0.000 0.214 138 A C 2.211 179.727 177.584 -0.114 0.000 1.192 138 A CA 1.575 53.502 52.037 -0.184 0.000 0.611 138 A CB -0.790 18.235 19.000 0.041 0.000 0.832 138 A HN 0.523 nan 8.150 nan 0.000 0.442 139 N N 0.727 119.406 118.700 -0.036 0.000 2.192 139 N HA -0.201 4.539 4.740 -0.001 0.000 0.188 139 N C 1.805 177.336 175.510 0.036 0.000 1.013 139 N CA 1.662 54.742 53.050 0.050 0.000 0.863 139 N CB -0.268 38.237 38.487 0.029 0.000 0.990 139 N HN 0.407 nan 8.380 nan 0.000 0.430 140 A N 1.286 124.026 122.820 -0.134 0.000 1.855 140 A HA -0.047 4.273 4.320 -0.001 0.000 0.215 140 A C 2.491 179.981 177.584 -0.156 0.000 1.191 140 A CA 0.884 52.827 52.037 -0.156 0.000 0.613 140 A CB -0.790 18.061 19.000 -0.250 0.000 0.829 140 A HN 0.325 nan 8.150 nan 0.000 0.442 141 L N -0.771 120.226 121.223 -0.377 0.000 2.187 141 L HA -0.184 4.155 4.340 -0.001 0.000 0.213 141 L C 2.819 179.570 176.870 -0.200 0.000 1.100 141 L CA 0.991 55.552 54.840 -0.465 0.000 0.765 141 L CB -0.450 40.923 42.059 -1.143 0.000 0.904 141 L HN 0.448 nan 8.230 nan 0.000 0.437 142 A N -1.456 121.411 122.820 0.079 0.000 2.169 142 A HA -0.163 4.156 4.320 -0.001 0.000 0.212 142 A C 1.932 179.475 177.584 -0.068 0.000 1.153 142 A CA 0.575 52.814 52.037 0.337 0.000 0.756 142 A CB -0.628 18.745 19.000 0.623 0.000 0.813 142 A HN 0.389 nan 8.150 nan 0.000 0.471 143 H N 0.845 119.763 119.070 -0.253 0.000 2.426 143 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 143 H C 1.989 176.988 175.328 -0.548 0.000 1.107 143 H CA 2.125 57.850 56.048 -0.540 0.000 1.298 143 H CB 0.004 29.681 29.762 -0.140 0.000 1.377 143 H HN 0.477 nan 8.280 nan 0.000 0.519 144 K N -0.210 119.950 120.400 -0.399 0.000 2.044 144 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 144 K C 1.578 177.958 176.600 -0.367 0.000 1.049 144 K CA 1.919 57.972 56.287 -0.390 0.000 0.927 144 K CB -0.703 31.535 32.500 -0.436 0.000 0.713 144 K HN 0.316 nan 8.250 nan 0.000 0.443 145 Y N 0.439 120.610 120.300 -0.215 0.000 2.062 145 Y HA -0.093 4.456 4.550 -0.002 0.000 0.272 145 Y C 1.621 177.432 175.900 -0.149 0.000 1.117 145 Y CA 1.613 59.638 58.100 -0.125 0.000 1.095 145 Y CB -1.632 36.817 38.460 -0.018 0.000 0.985 145 Y HN 0.401 nan 8.280 nan 0.000 0.479 146 H N 0.000 119.157 119.070 0.145 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.063 56.048 0.025 0.000 1.023 146 H CB 0.000 29.794 29.762 0.054 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496