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_Q 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 0.000 176.162 176.094 0.113 0.000 1.182 1 V CA 0.000 62.328 62.300 0.047 0.000 1.235 1 V CB 0.000 31.845 31.823 0.037 0.000 1.184 2 H N -0.611 118.445 119.070 -0.024 0.000 1.858 2 H HA 0.271 4.827 4.556 -0.000 0.000 0.121 2 H C 0.160 175.470 175.328 -0.030 0.000 0.978 2 H CA 0.021 56.055 56.048 -0.023 0.000 0.457 2 H CB -0.061 29.689 29.762 -0.020 0.000 0.362 2 H HN 0.305 nan 8.280 nan 0.000 0.254 3 L N 4.307 125.545 121.223 0.025 0.000 2.667 3 L HA -0.008 4.332 4.340 -0.000 0.000 0.278 3 L C 0.635 177.483 176.870 -0.037 0.000 1.217 3 L CA 1.200 55.999 54.840 -0.068 0.000 0.935 3 L CB 0.367 42.380 42.059 -0.077 0.000 1.193 3 L HN 0.366 nan 8.230 nan 0.000 0.493 4 T N 0.983 115.496 114.554 -0.068 0.000 2.909 4 T HA 0.270 4.620 4.350 -0.000 0.000 0.289 4 T C -1.649 173.026 174.700 -0.042 0.000 1.005 4 T CA -1.950 60.130 62.100 -0.034 0.000 1.084 4 T CB 1.616 70.459 68.868 -0.041 0.000 0.975 4 T HN 0.310 nan 8.240 nan 0.000 0.509 5 P HA -0.376 nan 4.420 nan 0.000 0.223 5 P C 1.819 179.099 177.300 -0.034 0.000 1.073 5 P CA 2.187 65.272 63.100 -0.025 0.000 1.008 5 P CB 0.027 31.717 31.700 -0.016 0.000 0.760 6 E N 0.193 120.371 120.200 -0.036 0.000 2.051 6 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 6 E C 1.862 178.429 176.600 -0.056 0.000 0.991 6 E CA 1.646 58.023 56.400 -0.038 0.000 0.799 6 E CB -1.291 28.387 29.700 -0.036 0.000 0.748 6 E HN 0.390 nan 8.360 nan 0.000 0.449 7 E N 1.105 121.259 120.200 -0.076 0.000 2.033 7 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 7 E C 2.107 178.637 176.600 -0.117 0.000 1.011 7 E CA 1.810 58.145 56.400 -0.109 0.000 0.815 7 E CB -0.159 29.462 29.700 -0.132 0.000 0.755 7 E HN 0.083 nan 8.360 nan 0.000 0.451 8 K N 0.912 121.256 120.400 -0.093 0.000 2.052 8 K HA -0.250 4.070 4.320 -0.000 0.000 0.215 8 K C 2.223 178.779 176.600 -0.073 0.000 1.053 8 K CA 2.350 58.588 56.287 -0.083 0.000 0.934 8 K CB -0.464 32.005 32.500 -0.052 0.000 0.717 8 K HN 0.193 nan 8.250 nan 0.000 0.450 9 S N -0.650 115.021 115.700 -0.049 0.000 2.362 9 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 9 S C 2.231 176.822 174.600 -0.016 0.000 1.032 9 S CA 0.762 58.948 58.200 -0.024 0.000 0.973 9 S CB -0.667 62.524 63.200 -0.014 0.000 0.849 9 S HN 0.368 nan 8.310 nan 0.000 0.465 10 A N 1.947 124.748 122.820 -0.031 0.000 1.892 10 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 10 A C 2.436 180.022 177.584 0.004 0.000 1.188 10 A CA 2.091 54.121 52.037 -0.012 0.000 0.631 10 A CB -1.437 17.540 19.000 -0.038 0.000 0.822 10 A HN 0.481 nan 8.150 nan 0.000 0.447 11 V N 0.551 120.391 119.914 -0.123 0.000 2.287 11 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 11 V C 2.958 179.058 176.094 0.009 0.000 1.053 11 V CA 2.583 64.707 62.300 -0.293 0.000 1.027 11 V CB -1.552 29.947 31.823 -0.540 0.000 0.646 11 V HN 0.843 nan 8.190 nan 0.000 0.447 12 T N -1.153 113.414 114.554 0.022 0.000 2.867 12 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 12 T C 1.945 176.773 174.700 0.214 0.000 1.057 12 T CA 1.202 63.385 62.100 0.139 0.000 1.136 12 T CB -0.456 68.450 68.868 0.063 0.000 0.874 12 T HN 0.481 nan 8.240 nan 0.000 0.466 13 A N 2.271 125.181 122.820 0.150 0.000 1.859 13 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 13 A C 2.440 180.141 177.584 0.195 0.000 1.198 13 A CA 1.695 53.812 52.037 0.133 0.000 0.629 13 A CB -1.120 17.931 19.000 0.085 0.000 0.830 13 A HN 0.510 nan 8.150 nan 0.000 0.446 14 L N -2.256 119.152 121.223 0.308 0.000 1.994 14 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 14 L C 2.618 179.803 176.870 0.525 0.000 1.071 14 L CA 1.612 56.705 54.840 0.422 0.000 0.745 14 L CB -0.636 41.878 42.059 0.758 0.000 0.892 14 L HN 0.740 nan 8.230 nan 0.000 0.431 15 W N 1.065 122.583 121.300 0.364 0.000 2.285 15 W HA -0.259 4.401 4.660 -0.000 0.000 0.290 15 W C 1.905 178.543 176.519 0.198 0.000 1.217 15 W CA 1.404 58.920 57.345 0.285 0.000 1.207 15 W CB -0.167 29.441 29.460 0.246 0.000 1.136 15 W HN 0.278 nan 8.180 nan 0.000 0.546 16 G N 0.057 108.992 108.800 0.225 0.000 2.430 16 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 16 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 16 G C 1.323 176.240 174.900 0.028 0.000 1.146 16 G CA 0.412 45.565 45.100 0.087 0.000 0.793 16 G HN 0.221 nan 8.290 nan 0.000 0.537 17 K N 0.460 120.898 120.400 0.064 0.000 2.522 17 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 17 K C -0.237 176.466 176.600 0.172 0.000 1.026 17 K CA -0.253 56.056 56.287 0.037 0.000 1.119 17 K CB 0.807 33.229 32.500 -0.130 0.000 0.856 17 K HN 0.107 nan 8.250 nan 0.000 0.513 18 V N 2.978 122.942 119.914 0.082 0.000 2.389 18 V HA -0.005 4.115 4.120 -0.000 0.000 0.264 18 V C 0.372 176.385 176.094 -0.136 0.000 1.049 18 V CA -0.850 61.412 62.300 -0.063 0.000 0.932 18 V CB 0.538 32.044 31.823 -0.529 0.000 1.011 18 V HN 0.308 nan 8.190 nan 0.000 0.475 19 N N 4.541 123.213 118.700 -0.048 0.000 2.412 19 N HA -0.042 4.698 4.740 -0.000 0.000 0.279 19 N C 1.038 176.484 175.510 -0.107 0.000 1.287 19 N CA 0.370 53.388 53.050 -0.054 0.000 0.948 19 N CB 1.425 39.907 38.487 -0.008 0.000 1.255 19 N HN 0.538 nan 8.380 nan 0.000 0.485 20 V N 3.326 123.166 119.914 -0.124 0.000 2.568 20 V HA -0.170 3.950 4.120 -0.000 0.000 0.253 20 V C 0.872 176.925 176.094 -0.069 0.000 1.072 20 V CA 1.811 64.038 62.300 -0.121 0.000 1.084 20 V CB -0.129 31.640 31.823 -0.090 0.000 0.676 20 V HN 0.590 nan 8.190 nan 0.000 0.469 21 D N -0.733 119.638 120.400 -0.048 0.000 2.325 21 D HA 0.055 4.695 4.640 -0.000 0.000 0.225 21 D C 1.426 177.711 176.300 -0.025 0.000 1.096 21 D CA 0.203 54.185 54.000 -0.030 0.000 0.844 21 D CB 0.554 41.340 40.800 -0.024 0.000 0.925 21 D HN 0.587 nan 8.370 nan 0.000 0.513 22 E N -0.195 119.988 120.200 -0.028 0.000 2.870 22 E HA 0.028 4.378 4.350 -0.000 0.000 0.185 22 E C 2.369 178.952 176.600 -0.027 0.000 1.084 22 E CA 0.102 56.501 56.400 -0.003 0.000 1.246 22 E CB -0.068 29.660 29.700 0.046 0.000 1.382 22 E HN -0.053 nan 8.360 nan 0.000 0.492 23 V N 2.082 121.950 119.914 -0.078 0.000 2.278 23 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 23 V C 2.422 178.448 176.094 -0.113 0.000 1.062 23 V CA 2.449 64.649 62.300 -0.167 0.000 1.038 23 V CB -1.369 30.294 31.823 -0.266 0.000 0.646 23 V HN 0.404 nan 8.190 nan 0.000 0.447 24 G N -0.064 108.694 108.800 -0.069 0.000 2.491 24 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 24 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 24 G C 1.606 176.500 174.900 -0.009 0.000 1.180 24 G CA 1.089 46.179 45.100 -0.016 0.000 0.774 24 G HN 0.633 nan 8.290 nan 0.000 0.562 25 G N 0.004 108.796 108.800 -0.013 0.000 2.408 25 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 25 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 25 G C 1.552 176.443 174.900 -0.016 0.000 1.150 25 G CA 1.100 46.198 45.100 -0.004 0.000 0.776 25 G HN 0.538 nan 8.290 nan 0.000 0.542 26 E N 0.276 120.457 120.200 -0.032 0.000 2.106 26 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 26 E C 2.733 179.296 176.600 -0.062 0.000 0.984 26 E CA 0.847 57.223 56.400 -0.041 0.000 0.806 26 E CB -0.143 29.532 29.700 -0.042 0.000 0.750 26 E HN 0.349 nan 8.360 nan 0.000 0.458 27 A N 1.476 124.252 122.820 -0.074 0.000 1.872 27 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 27 A C 2.165 179.734 177.584 -0.024 0.000 1.187 27 A CA 0.773 52.769 52.037 -0.069 0.000 0.614 27 A CB -0.608 18.342 19.000 -0.085 0.000 0.826 27 A HN 0.402 nan 8.150 nan 0.000 0.442 28 L N -0.093 121.129 121.223 -0.001 0.000 2.131 28 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 28 L C 2.222 179.073 176.870 -0.032 0.000 1.092 28 L CA 2.143 56.989 54.840 0.010 0.000 0.759 28 L CB -1.394 40.690 42.059 0.041 0.000 0.903 28 L HN 0.414 nan 8.230 nan 0.000 0.435 29 G N -0.262 108.518 108.800 -0.033 0.000 2.404 29 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.214 29 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.214 29 G C 1.627 176.492 174.900 -0.058 0.000 1.189 29 G CA 0.220 45.295 45.100 -0.041 0.000 0.789 29 G HN 0.302 nan 8.290 nan 0.000 0.533 30 R N -0.256 120.203 120.500 -0.069 0.000 2.105 30 R HA -0.071 4.269 4.340 -0.000 0.000 0.239 30 R C 2.497 178.725 176.300 -0.121 0.000 1.135 30 R CA 1.205 57.244 56.100 -0.102 0.000 0.967 30 R CB -0.693 29.539 30.300 -0.112 0.000 0.861 30 R HN 0.395 nan 8.270 nan 0.000 0.442 31 L N 1.352 122.538 121.223 -0.061 0.000 2.012 31 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 31 L C 2.063 178.895 176.870 -0.062 0.000 1.073 31 L CA 1.680 56.515 54.840 -0.008 0.000 0.748 31 L CB -0.365 41.735 42.059 0.068 0.000 0.891 31 L HN 0.108 nan 8.230 nan 0.000 0.431 32 L N -1.775 119.414 121.223 -0.058 0.000 2.201 32 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 32 L C 2.288 179.100 176.870 -0.097 0.000 1.105 32 L CA 0.647 55.456 54.840 -0.053 0.000 0.775 32 L CB -0.552 41.489 42.059 -0.029 0.000 0.913 32 L HN 0.166 nan 8.230 nan 0.000 0.440 33 V N -1.133 118.706 119.914 -0.125 0.000 2.379 33 V HA -0.142 3.978 4.120 -0.000 0.000 0.243 33 V C 2.297 178.257 176.094 -0.224 0.000 1.035 33 V CA 1.066 63.283 62.300 -0.139 0.000 1.035 33 V CB 0.191 31.942 31.823 -0.119 0.000 0.673 33 V HN 0.142 nan 8.190 nan 0.000 0.457 34 V N -1.333 118.365 119.914 -0.360 0.000 2.453 34 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 34 V C 0.731 176.341 176.094 -0.808 0.000 1.048 34 V CA 1.309 63.244 62.300 -0.608 0.000 1.049 34 V CB -0.566 30.750 31.823 -0.844 0.000 0.672 34 V HN 0.603 nan 8.190 nan 0.000 0.457 35 Y N -0.862 119.226 120.300 -0.353 0.000 2.837 35 Y HA 0.406 4.956 4.550 -0.000 0.000 0.356 35 Y C -1.757 173.672 175.900 -0.786 0.000 1.035 35 Y CA -3.368 54.243 58.100 -0.814 0.000 1.165 35 Y CB 0.275 38.107 38.460 -1.047 0.000 1.147 35 Y HN 0.149 nan 8.280 nan 0.000 0.628 36 P HA -0.249 nan 4.420 nan 0.000 0.218 36 P C 1.337 178.640 177.300 0.004 0.000 1.154 36 P CA 2.274 65.321 63.100 -0.089 0.000 0.872 36 P CB -0.068 31.656 31.700 0.039 0.000 0.790 37 W N -0.139 121.248 121.300 0.144 0.000 2.538 37 W HA -0.084 4.576 4.660 -0.000 0.000 0.254 37 W C 1.341 177.979 176.519 0.198 0.000 1.249 37 W CA 1.464 58.886 57.345 0.130 0.000 1.253 37 W CB -2.436 27.090 29.460 0.109 0.000 1.130 37 W HN -0.021 nan 8.180 nan 0.000 0.618 38 T N -2.347 112.189 114.554 -0.029 0.000 3.113 38 T HA -0.003 4.347 4.350 -0.000 0.000 0.256 38 T C 1.499 176.424 174.700 0.375 0.000 1.131 38 T CA 0.940 63.189 62.100 0.248 0.000 1.074 38 T CB -0.288 68.629 68.868 0.081 0.000 0.944 38 T HN 0.449 nan 8.240 nan 0.000 0.516 39 Q N 0.736 120.672 119.800 0.226 0.000 2.172 39 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 39 Q C 2.477 178.566 176.000 0.147 0.000 0.964 39 Q CA 0.795 56.730 55.803 0.221 0.000 0.855 39 Q CB -0.217 28.595 28.738 0.123 0.000 0.918 39 Q HN 0.572 nan 8.270 nan 0.000 0.444 40 R N 0.360 120.896 120.500 0.059 0.000 2.174 40 R HA -0.207 4.133 4.340 -0.000 0.000 0.253 40 R C 1.383 177.504 176.300 -0.299 0.000 1.165 40 R CA 1.597 57.611 56.100 -0.144 0.000 0.984 40 R CB -0.210 29.931 30.300 -0.265 0.000 0.873 40 R HN 0.211 nan 8.270 nan 0.000 0.456 41 F N -0.878 118.960 119.950 -0.186 0.000 2.456 41 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 41 F C 0.518 175.850 175.800 -0.781 0.000 1.104 41 F CA 0.486 58.187 58.000 -0.499 0.000 1.435 41 F CB 0.276 38.844 39.000 -0.719 0.000 1.078 41 F HN -0.091 nan 8.300 nan 0.000 0.546 42 F N -0.116 119.785 119.950 -0.082 0.000 2.664 42 F HA 0.269 4.796 4.527 -0.000 0.000 0.322 42 F C 1.172 176.849 175.800 -0.204 0.000 1.324 42 F CA -0.701 57.086 58.000 -0.355 0.000 1.154 42 F CB -0.422 38.202 39.000 -0.627 0.000 1.236 42 F HN -0.074 nan 8.300 nan 0.000 0.532 43 E N 0.433 120.627 120.200 -0.010 0.000 2.031 43 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 43 E C 2.199 178.859 176.600 0.101 0.000 0.994 43 E CA 1.712 58.135 56.400 0.039 0.000 0.800 43 E CB -0.066 29.635 29.700 0.002 0.000 0.752 43 E HN 0.493 nan 8.360 nan 0.000 0.447 44 S N 0.772 116.535 115.700 0.105 0.000 2.461 44 S HA -0.175 4.295 4.470 -0.000 0.000 0.246 44 S C 1.691 176.522 174.600 0.385 0.000 1.007 44 S CA 0.958 59.280 58.200 0.203 0.000 0.976 44 S CB -0.774 62.546 63.200 0.199 0.000 0.763 44 S HN 0.258 nan 8.310 nan 0.000 0.508 45 F N 2.357 122.367 119.950 0.099 0.000 2.604 45 F HA 0.245 4.772 4.527 -0.000 0.000 0.298 45 F C 2.106 177.936 175.800 0.049 0.000 1.131 45 F CA -0.058 57.985 58.000 0.072 0.000 1.457 45 F CB -0.158 38.884 39.000 0.070 0.000 1.095 45 F HN 0.606 nan 8.300 nan 0.000 0.574 46 G N 0.416 109.359 108.800 0.239 0.000 2.601 46 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.224 46 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.224 46 G C -1.111 173.855 174.900 0.110 0.000 1.171 46 G CA -0.325 44.857 45.100 0.137 0.000 1.009 46 G HN 0.120 nan 8.290 nan 0.000 0.589 47 D N 1.421 121.870 120.400 0.081 0.000 2.325 47 D HA 0.566 5.206 4.640 -0.000 0.000 0.251 47 D C 0.809 177.148 176.300 0.064 0.000 1.196 47 D CA 0.004 54.041 54.000 0.061 0.000 0.866 47 D CB 0.471 41.295 40.800 0.041 0.000 1.101 47 D HN 0.451 nan 8.370 nan 0.000 0.476 48 L N 3.316 124.575 121.223 0.061 0.000 3.393 48 L HA 0.122 4.462 4.340 -0.000 0.000 0.319 48 L C 1.546 178.437 176.870 0.036 0.000 1.309 48 L CA -0.240 54.632 54.840 0.054 0.000 0.962 48 L CB 0.502 42.606 42.059 0.075 0.000 1.391 48 L HN 0.283 nan 8.230 nan 0.000 0.607 49 S N 0.155 115.873 115.700 0.030 0.000 2.335 49 S HA -0.040 4.430 4.470 -0.000 0.000 0.217 49 S C 1.144 175.751 174.600 0.012 0.000 1.032 49 S CA 1.615 59.828 58.200 0.022 0.000 0.985 49 S CB 0.118 63.330 63.200 0.020 0.000 0.896 49 S HN 0.544 nan 8.310 nan 0.000 0.445 50 T N -0.289 114.270 114.554 0.008 0.000 2.902 50 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 50 T C -1.819 172.878 174.700 -0.005 0.000 1.009 50 T CA -1.786 60.314 62.100 0.000 0.000 1.051 50 T CB 1.439 70.307 68.868 0.000 0.000 0.999 50 T HN 0.088 nan 8.240 nan 0.000 0.474 51 P HA -0.130 nan 4.420 nan 0.000 0.218 51 P C 0.739 178.029 177.300 -0.016 0.000 1.146 51 P CA 1.165 64.252 63.100 -0.022 0.000 0.813 51 P CB 0.175 31.856 31.700 -0.032 0.000 0.778 52 D N -0.060 120.334 120.400 -0.011 0.000 2.162 52 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 52 D C 2.137 178.435 176.300 -0.003 0.000 0.967 52 D CA 1.126 55.122 54.000 -0.007 0.000 0.840 52 D CB -0.299 40.498 40.800 -0.006 0.000 0.972 52 D HN 0.119 nan 8.370 nan 0.000 0.482 53 A N 1.168 123.989 122.820 0.002 0.000 1.908 53 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 53 A C 2.551 180.142 177.584 0.012 0.000 1.181 53 A CA 1.186 53.228 52.037 0.009 0.000 0.627 53 A CB -0.733 18.276 19.000 0.015 0.000 0.818 53 A HN 0.112 nan 8.150 nan 0.000 0.445 54 V N -0.045 119.874 119.914 0.008 0.000 2.237 54 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 54 V C 2.587 178.682 176.094 0.001 0.000 1.046 54 V CA 1.994 64.299 62.300 0.010 0.000 1.007 54 V CB -0.744 31.076 31.823 -0.004 0.000 0.638 54 V HN 0.504 nan 8.190 nan 0.000 0.445 55 M N 0.603 120.199 119.600 -0.007 0.000 2.358 55 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 55 M C 1.648 177.943 176.300 -0.008 0.000 1.064 55 M CA 1.524 56.818 55.300 -0.009 0.000 1.093 55 M CB -1.393 31.201 32.600 -0.011 0.000 1.401 55 M HN 0.454 nan 8.290 nan 0.000 0.440 56 G N 0.694 109.490 108.800 -0.006 0.000 4.125 56 G HA2 0.074 4.034 3.960 -0.000 0.000 0.301 56 G HA3 0.074 4.034 3.960 -0.000 0.000 0.301 56 G C -0.151 174.742 174.900 -0.011 0.000 1.273 56 G CA -0.309 44.786 45.100 -0.009 0.000 1.095 56 G HN 0.290 nan 8.290 nan 0.000 0.582 57 N N 0.766 119.457 118.700 -0.015 0.000 2.479 57 N HA 0.305 5.045 4.740 -0.000 0.000 0.261 57 N C -1.948 173.525 175.510 -0.062 0.000 0.979 57 N CA -1.784 51.249 53.050 -0.028 0.000 0.930 57 N CB 2.984 41.469 38.487 -0.004 0.000 1.172 57 N HN -0.191 nan 8.380 nan 0.000 0.499 58 P HA -0.136 nan 4.420 nan 0.000 0.216 58 P C 0.876 178.088 177.300 -0.147 0.000 1.153 58 P CA 1.597 64.645 63.100 -0.087 0.000 0.858 58 P CB 0.492 32.148 31.700 -0.073 0.000 0.789 59 K N -0.776 119.470 120.400 -0.257 0.000 2.057 59 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 59 K C 2.015 178.288 176.600 -0.545 0.000 1.050 59 K CA 1.062 57.037 56.287 -0.520 0.000 0.935 59 K CB -0.886 31.081 32.500 -0.889 0.000 0.715 59 K HN -0.005 nan 8.250 nan 0.000 0.439 60 V N 2.907 122.628 119.914 -0.322 0.000 2.220 60 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 60 V C 2.260 178.361 176.094 0.012 0.000 1.049 60 V CA 2.194 64.476 62.300 -0.031 0.000 1.003 60 V CB -0.480 31.365 31.823 0.036 0.000 0.634 60 V HN 0.434 nan 8.190 nan 0.000 0.444 61 K N 0.908 121.294 120.400 -0.024 0.000 2.283 61 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 61 K C 1.990 178.587 176.600 -0.004 0.000 1.048 61 K CA 1.430 57.713 56.287 -0.007 0.000 0.948 61 K CB -0.380 32.110 32.500 -0.017 0.000 0.742 61 K HN 0.384 nan 8.250 nan 0.000 0.458 62 A N 1.491 124.295 122.820 -0.026 0.000 1.929 62 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 62 A C 2.010 179.620 177.584 0.043 0.000 1.176 62 A CA 1.487 53.515 52.037 -0.014 0.000 0.628 62 A CB -0.693 18.275 19.000 -0.053 0.000 0.816 62 A HN 0.556 nan 8.150 nan 0.000 0.444 63 H N -0.518 118.545 119.070 -0.011 0.000 2.403 63 H HA 0.090 4.646 4.556 -0.000 0.000 0.298 63 H C 2.086 177.482 175.328 0.113 0.000 1.059 63 H CA 1.499 57.608 56.048 0.100 0.000 1.363 63 H CB -0.416 29.497 29.762 0.253 0.000 1.410 63 H HN 0.324 nan 8.280 nan 0.000 0.528 64 G N 0.471 109.320 108.800 0.081 0.000 2.450 64 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 64 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 64 G C 1.681 176.581 174.900 0.000 0.000 1.130 64 G CA 0.819 45.939 45.100 0.034 0.000 0.760 64 G HN 0.435 nan 8.290 nan 0.000 0.557 65 K N 0.433 120.830 120.400 -0.005 0.000 2.209 65 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 65 K C 2.357 178.962 176.600 0.008 0.000 1.048 65 K CA 0.998 57.288 56.287 0.004 0.000 0.940 65 K CB -0.080 32.422 32.500 0.002 0.000 0.729 65 K HN 0.215 nan 8.250 nan 0.000 0.451 66 K N -0.074 120.295 120.400 -0.052 0.000 2.167 66 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 66 K C 1.891 178.485 176.600 -0.009 0.000 1.052 66 K CA 0.925 57.179 56.287 -0.056 0.000 0.956 66 K CB 0.197 32.614 32.500 -0.138 0.000 0.735 66 K HN -0.007 nan 8.250 nan 0.000 0.451 67 V N 1.950 121.855 119.914 -0.015 0.000 2.358 67 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 67 V C 2.221 178.521 176.094 0.343 0.000 1.047 67 V CA 1.414 63.802 62.300 0.146 0.000 1.035 67 V CB -0.384 31.553 31.823 0.191 0.000 0.658 67 V HN 0.277 nan 8.190 nan 0.000 0.452 68 L N 0.506 121.915 121.223 0.309 0.000 2.191 68 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 68 L C 2.577 179.699 176.870 0.420 0.000 1.103 68 L CA 1.465 56.569 54.840 0.440 0.000 0.769 68 L CB -0.978 41.226 42.059 0.241 0.000 0.908 68 L HN 0.499 nan 8.230 nan 0.000 0.438 69 G N -0.416 108.531 108.800 0.245 0.000 2.442 69 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 69 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 69 G C 1.719 176.728 174.900 0.182 0.000 1.141 69 G CA 0.794 46.007 45.100 0.187 0.000 0.763 69 G HN 0.487 nan 8.290 nan 0.000 0.554 70 A N -0.060 122.859 122.820 0.164 0.000 1.969 70 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 70 A C 2.121 179.763 177.584 0.097 0.000 1.169 70 A CA 1.039 53.125 52.037 0.082 0.000 0.635 70 A CB -0.382 18.664 19.000 0.077 0.000 0.810 70 A HN 0.308 nan 8.150 nan 0.000 0.445 71 F N 0.370 120.458 119.950 0.231 0.000 2.118 71 F HA -0.092 4.435 4.527 -0.000 0.000 0.293 71 F C 2.825 178.686 175.800 0.102 0.000 1.102 71 F CA 1.632 59.733 58.000 0.170 0.000 1.247 71 F CB -0.517 38.565 39.000 0.137 0.000 1.017 71 F HN 0.114 nan 8.300 nan 0.000 0.475 72 S N -0.240 115.735 115.700 0.458 0.000 2.392 72 S HA -0.270 4.200 4.470 -0.000 0.000 0.232 72 S C 1.790 176.490 174.600 0.168 0.000 1.041 72 S CA 1.649 60.096 58.200 0.412 0.000 1.026 72 S CB -0.466 63.033 63.200 0.499 0.000 0.845 72 S HN 0.399 nan 8.310 nan 0.000 0.465 73 D N 0.996 121.474 120.400 0.130 0.000 2.081 73 D HA -0.069 4.571 4.640 -0.000 0.000 0.194 73 D C 2.246 178.566 176.300 0.033 0.000 0.986 73 D CA 1.426 55.456 54.000 0.050 0.000 0.837 73 D CB -0.645 40.142 40.800 -0.022 0.000 0.985 73 D HN 0.435 nan 8.370 nan 0.000 0.448 74 G N 0.737 109.543 108.800 0.010 0.000 2.479 74 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 74 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 74 G C 1.595 176.541 174.900 0.078 0.000 1.115 74 G CA 0.357 45.513 45.100 0.093 0.000 0.757 74 G HN 0.279 nan 8.290 nan 0.000 0.560 75 L N 0.790 122.016 121.223 0.005 0.000 2.291 75 L HA 0.325 4.665 4.340 -0.000 0.000 0.214 75 L C 2.631 179.431 176.870 -0.117 0.000 1.120 75 L CA 1.481 56.263 54.840 -0.096 0.000 0.799 75 L CB -0.197 41.711 42.059 -0.252 0.000 0.925 75 L HN 0.187 nan 8.230 nan 0.000 0.446 76 A N -2.759 119.962 122.820 -0.165 0.000 2.308 76 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 76 A C 0.635 177.932 177.584 -0.478 0.000 1.216 76 A CA 0.082 51.930 52.037 -0.315 0.000 0.864 76 A CB -0.359 18.400 19.000 -0.401 0.000 0.902 76 A HN 0.529 nan 8.150 nan 0.000 0.499 77 H N -0.136 118.915 119.070 -0.032 0.000 2.674 77 H HA 0.283 4.838 4.556 -0.000 0.000 0.235 77 H C 0.811 176.128 175.328 -0.019 0.000 1.330 77 H CA -0.364 55.663 56.048 -0.035 0.000 1.052 77 H CB -0.004 29.719 29.762 -0.066 0.000 1.954 77 H HN 0.295 nan 8.280 nan 0.000 0.566 78 L N -0.343 120.912 121.223 0.053 0.000 2.189 78 L HA -0.205 4.135 4.340 -0.000 0.000 0.214 78 L C 1.675 178.569 176.870 0.040 0.000 1.097 78 L CA 1.111 55.974 54.840 0.039 0.000 0.764 78 L CB -0.060 41.999 42.059 0.001 0.000 0.900 78 L HN 0.171 nan 8.230 nan 0.000 0.436 79 D N 0.145 120.571 120.400 0.042 0.000 2.088 79 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 79 D C 1.294 177.606 176.300 0.019 0.000 0.992 79 D CA 1.412 55.428 54.000 0.027 0.000 0.831 79 D CB -0.414 40.404 40.800 0.029 0.000 0.973 79 D HN 0.194 nan 8.370 nan 0.000 0.447 80 N N 0.253 118.967 118.700 0.023 0.000 3.301 80 N HA 0.056 4.796 4.740 -0.000 0.000 0.289 80 N C 0.387 175.902 175.510 0.009 0.000 1.343 80 N CA -0.075 52.971 53.050 -0.006 0.000 1.136 80 N CB 0.105 38.569 38.487 -0.039 0.000 1.402 80 N HN -0.091 nan 8.380 nan 0.000 0.516 81 L N 1.150 122.396 121.223 0.039 0.000 2.095 81 L HA 0.229 4.569 4.340 -0.000 0.000 0.204 81 L C 1.246 178.186 176.870 0.116 0.000 1.080 81 L CA 1.429 56.336 54.840 0.112 0.000 0.759 81 L CB -0.096 42.020 42.059 0.095 0.000 0.914 81 L HN 0.191 nan 8.230 nan 0.000 0.439 82 K N -0.217 120.181 120.400 -0.003 0.000 2.668 82 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 82 K C 1.198 177.762 176.600 -0.060 0.000 1.016 82 K CA 0.692 56.925 56.287 -0.089 0.000 1.131 82 K CB -0.544 31.807 32.500 -0.249 0.000 0.891 82 K HN 0.383 nan 8.250 nan 0.000 0.499 83 G N -2.261 106.530 108.800 -0.015 0.000 2.800 83 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.180 83 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.180 83 G C 1.074 175.921 174.900 -0.088 0.000 1.297 83 G CA -0.232 44.843 45.100 -0.042 0.000 0.884 83 G HN 0.218 nan 8.290 nan 0.000 0.869 84 T N 0.988 115.466 114.554 -0.127 0.000 2.942 84 T HA 0.063 4.413 4.350 -0.000 0.000 0.265 84 T C 1.459 175.893 174.700 -0.444 0.000 1.062 84 T CA 0.675 62.571 62.100 -0.341 0.000 1.139 84 T CB -0.248 68.332 68.868 -0.480 0.000 0.883 84 T HN 0.204 nan 8.240 nan 0.000 0.468 85 F N 1.051 120.927 119.950 -0.123 0.000 2.732 85 F HA 0.484 5.011 4.527 -0.000 0.000 0.303 85 F C 2.125 177.857 175.800 -0.113 0.000 1.110 85 F CA -0.545 57.374 58.000 -0.136 0.000 1.355 85 F CB -0.605 38.279 39.000 -0.195 0.000 1.081 85 F HN 0.070 nan 8.300 nan 0.000 0.565 86 A N 0.236 123.071 122.820 0.025 0.000 1.929 86 A HA -0.298 4.022 4.320 -0.000 0.000 0.221 86 A C 2.336 179.915 177.584 -0.009 0.000 1.211 86 A CA 2.843 54.881 52.037 0.003 0.000 0.657 86 A CB -1.244 17.744 19.000 -0.021 0.000 0.827 86 A HN 0.344 nan 8.150 nan 0.000 0.462 87 T N -0.078 114.467 114.554 -0.016 0.000 2.812 87 T HA 0.033 4.383 4.350 -0.000 0.000 0.264 87 T C 1.769 176.482 174.700 0.023 0.000 1.042 87 T CA 1.245 63.339 62.100 -0.009 0.000 1.140 87 T CB -0.319 68.538 68.868 -0.018 0.000 0.870 87 T HN 0.367 nan 8.240 nan 0.000 0.445 88 L N 0.976 122.236 121.223 0.062 0.000 2.265 88 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 88 L C 2.757 179.714 176.870 0.146 0.000 1.117 88 L CA 0.672 55.607 54.840 0.158 0.000 0.782 88 L CB -0.484 41.694 42.059 0.198 0.000 0.914 88 L HN 0.278 nan 8.230 nan 0.000 0.441 89 S N 0.016 115.731 115.700 0.026 0.000 2.329 89 S HA -0.239 4.231 4.470 -0.000 0.000 0.215 89 S C 1.958 176.506 174.600 -0.085 0.000 1.031 89 S CA 1.546 59.701 58.200 -0.075 0.000 0.985 89 S CB -0.085 63.060 63.200 -0.092 0.000 0.917 89 S HN 0.504 nan 8.310 nan 0.000 0.441 90 E N 0.105 120.263 120.200 -0.070 0.000 2.130 90 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 90 E C 2.075 178.644 176.600 -0.051 0.000 0.998 90 E CA 1.504 57.859 56.400 -0.076 0.000 0.806 90 E CB -0.312 29.358 29.700 -0.050 0.000 0.738 90 E HN 0.453 nan 8.360 nan 0.000 0.459 91 L N 0.758 121.973 121.223 -0.015 0.000 1.948 91 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 91 L C 2.038 178.880 176.870 -0.046 0.000 1.074 91 L CA 2.400 57.217 54.840 -0.039 0.000 0.753 91 L CB -1.057 40.980 42.059 -0.036 0.000 0.888 91 L HN 0.185 nan 8.230 nan 0.000 0.432 92 H N -1.519 117.552 119.070 0.000 0.000 2.489 92 H HA -0.119 4.437 4.556 -0.000 0.000 0.293 92 H C 2.207 177.599 175.328 0.106 0.000 1.066 92 H CA 1.598 57.689 56.048 0.072 0.000 1.305 92 H CB -0.422 29.438 29.762 0.164 0.000 1.386 92 H HN 0.438 nan 8.280 nan 0.000 0.551 93 C N 0.388 119.752 119.300 0.105 0.000 2.587 93 C HA -0.063 4.397 4.460 -0.000 0.000 0.282 93 C C 2.024 177.094 174.990 0.133 0.000 1.277 93 C CA 1.127 60.177 59.018 0.054 0.000 1.702 93 C CB -0.248 27.175 27.740 -0.527 0.000 2.113 93 C HN 0.757 nan 8.230 nan 0.000 0.490 94 D N -0.629 119.745 120.400 -0.044 0.000 2.398 94 D HA 0.030 4.670 4.640 -0.000 0.000 0.210 94 D C 1.450 177.533 176.300 -0.361 0.000 1.094 94 D CA 0.241 54.169 54.000 -0.120 0.000 0.839 94 D CB -0.209 40.604 40.800 0.021 0.000 0.963 94 D HN 0.374 nan 8.370 nan 0.000 0.506 95 K N 0.478 120.692 120.400 -0.309 0.000 2.225 95 K HA 0.245 4.565 4.320 -0.000 0.000 0.204 95 K C 2.093 178.523 176.600 -0.284 0.000 1.047 95 K CA 0.271 56.416 56.287 -0.237 0.000 0.970 95 K CB 0.436 32.861 32.500 -0.125 0.000 0.939 95 K HN 0.162 nan 8.250 nan 0.000 0.472 96 L N -0.069 121.022 121.223 -0.220 0.000 2.463 96 L HA 0.137 4.477 4.340 -0.000 0.000 0.219 96 L C -0.314 176.651 176.870 0.159 0.000 1.088 96 L CA 0.046 54.870 54.840 -0.027 0.000 0.849 96 L CB -0.205 41.844 42.059 -0.018 0.000 1.012 96 L HN 0.285 nan 8.230 nan 0.000 0.468 97 H N -0.338 118.862 119.070 0.218 0.000 2.827 97 H HA -0.093 4.463 4.556 -0.000 0.000 0.330 97 H C -0.558 174.934 175.328 0.274 0.000 1.236 97 H CA 0.073 56.259 56.048 0.230 0.000 1.165 97 H CB -1.931 27.926 29.762 0.158 0.000 1.532 97 H HN 0.031 nan 8.280 nan 0.000 0.434 98 V N 1.049 121.134 119.914 0.285 0.000 2.407 98 V HA 0.080 4.200 4.120 -0.000 0.000 0.278 98 V C 0.983 177.048 176.094 -0.048 0.000 1.037 98 V CA -0.487 61.853 62.300 0.067 0.000 0.900 98 V CB 1.880 33.622 31.823 -0.136 0.000 0.983 98 V HN 0.388 nan 8.190 nan 0.000 0.459 99 D N 6.969 127.312 120.400 -0.095 0.000 2.425 99 D HA 0.161 4.801 4.640 -0.000 0.000 0.247 99 D C -1.026 174.989 176.300 -0.474 0.000 1.147 99 D CA -1.137 52.735 54.000 -0.213 0.000 0.879 99 D CB 1.442 42.163 40.800 -0.131 0.000 1.179 99 D HN 0.294 nan 8.370 nan 0.000 0.456 100 P HA -0.229 nan 4.420 nan 0.000 0.217 100 P C 1.061 178.094 177.300 -0.445 0.000 1.148 100 P CA 1.011 63.701 63.100 -0.683 0.000 0.828 100 P CB 0.257 31.953 31.700 -0.006 0.000 0.783 101 E N 1.170 121.234 120.200 -0.228 0.000 2.147 101 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 101 E C 1.704 178.238 176.600 -0.110 0.000 1.005 101 E CA 1.907 58.239 56.400 -0.113 0.000 0.810 101 E CB -1.251 28.396 29.700 -0.088 0.000 0.736 101 E HN 0.358 nan 8.360 nan 0.000 0.460 102 N N -1.287 117.295 118.700 -0.196 0.000 2.381 102 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 102 N C 1.048 176.548 175.510 -0.016 0.000 1.025 102 N CA 0.795 53.782 53.050 -0.106 0.000 0.888 102 N CB -0.141 38.282 38.487 -0.108 0.000 0.965 102 N HN 0.148 nan 8.380 nan 0.000 0.438 103 F N 1.227 121.182 119.950 0.008 0.000 2.146 103 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 103 F C 2.215 178.021 175.800 0.010 0.000 1.096 103 F CA 0.680 58.673 58.000 -0.011 0.000 1.275 103 F CB -0.652 38.326 39.000 -0.037 0.000 1.008 103 F HN -0.079 nan 8.300 nan 0.000 0.480 104 R N 0.329 120.943 120.500 0.189 0.000 2.091 104 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 104 R C 2.252 178.598 176.300 0.078 0.000 1.136 104 R CA 1.370 57.538 56.100 0.114 0.000 0.959 104 R CB -0.778 29.561 30.300 0.065 0.000 0.856 104 R HN 0.307 nan 8.270 nan 0.000 0.437 105 L N 0.362 121.601 121.223 0.027 0.000 1.989 105 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 105 L C 2.479 179.399 176.870 0.082 0.000 1.071 105 L CA 1.097 55.920 54.840 -0.028 0.000 0.749 105 L CB -0.614 41.321 42.059 -0.207 0.000 0.890 105 L HN 0.219 nan 8.230 nan 0.000 0.431 106 L N 0.498 121.793 121.223 0.120 0.000 2.131 106 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 106 L C 2.317 179.258 176.870 0.119 0.000 1.092 106 L CA 1.924 56.850 54.840 0.143 0.000 0.759 106 L CB -0.957 41.217 42.059 0.192 0.000 0.903 106 L HN 0.140 nan 8.230 nan 0.000 0.435 107 G N -0.703 108.181 108.800 0.139 0.000 2.446 107 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 107 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 107 G C 1.447 176.377 174.900 0.050 0.000 1.168 107 G CA 1.046 46.217 45.100 0.117 0.000 0.771 107 G HN 0.580 nan 8.290 nan 0.000 0.551 108 N N 0.167 118.906 118.700 0.064 0.000 2.188 108 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 108 N C 2.399 177.919 175.510 0.017 0.000 1.018 108 N CA 1.211 54.291 53.050 0.051 0.000 0.858 108 N CB -0.057 38.474 38.487 0.075 0.000 0.989 108 N HN 0.327 nan 8.380 nan 0.000 0.426 109 V N -0.546 119.386 119.914 0.031 0.000 2.809 109 V HA -0.068 4.052 4.120 -0.000 0.000 0.256 109 V C 1.957 177.991 176.094 -0.099 0.000 1.080 109 V CA 1.075 63.365 62.300 -0.016 0.000 1.102 109 V CB -0.770 31.066 31.823 0.022 0.000 0.705 109 V HN 0.290 nan 8.190 nan 0.000 0.475 110 L N -0.113 121.041 121.223 -0.114 0.000 2.056 110 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 110 L C 2.625 179.339 176.870 -0.259 0.000 1.078 110 L CA 1.716 56.429 54.840 -0.212 0.000 0.749 110 L CB -0.097 41.785 42.059 -0.295 0.000 0.901 110 L HN 0.279 nan 8.230 nan 0.000 0.433 111 V N -0.512 119.290 119.914 -0.187 0.000 2.287 111 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 111 V C 2.651 178.542 176.094 -0.339 0.000 1.053 111 V CA 2.047 64.222 62.300 -0.207 0.000 1.027 111 V CB -0.735 31.077 31.823 -0.017 0.000 0.646 111 V HN 0.604 nan 8.190 nan 0.000 0.447 112 C N -0.521 118.645 119.300 -0.223 0.000 2.413 112 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 112 C C 2.730 177.539 174.990 -0.302 0.000 1.265 112 C CA 0.974 59.854 59.018 -0.230 0.000 1.752 112 C CB -0.955 26.692 27.740 -0.155 0.000 1.998 112 C HN 0.468 nan 8.230 nan 0.000 0.489 113 V N 0.650 120.369 119.914 -0.325 0.000 2.453 113 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 113 V C 2.320 178.073 176.094 -0.567 0.000 1.048 113 V CA 1.560 63.633 62.300 -0.377 0.000 1.049 113 V CB -0.605 31.000 31.823 -0.364 0.000 0.672 113 V HN 0.543 nan 8.190 nan 0.000 0.457 114 L N 0.401 121.222 121.223 -0.670 0.000 2.046 114 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 114 L C 2.685 178.965 176.870 -0.982 0.000 1.077 114 L CA 1.620 55.915 54.840 -0.908 0.000 0.747 114 L CB -0.761 40.771 42.059 -0.878 0.000 0.896 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -1.512 120.629 122.820 -1.132 0.000 2.121 115 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 115 A C 2.151 179.592 177.584 -0.239 0.000 1.154 115 A CA 1.221 52.741 52.037 -0.862 0.000 0.679 115 A CB -0.873 17.709 19.000 -0.696 0.000 0.795 115 A HN 0.532 nan 8.150 nan 0.000 0.458 116 H N -1.736 117.131 119.070 -0.338 0.000 2.363 116 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 116 H C 1.931 177.298 175.328 0.066 0.000 1.074 116 H CA 1.542 57.516 56.048 -0.123 0.000 1.354 116 H CB 0.032 29.710 29.762 -0.139 0.000 1.397 116 H HN 0.763 nan 8.280 nan 0.000 0.516 117 H N -0.987 117.935 119.070 -0.247 0.000 2.384 117 H HA -0.013 4.543 4.556 -0.000 0.000 0.300 117 H C 1.348 176.764 175.328 0.148 0.000 1.057 117 H CA 0.353 56.291 56.048 -0.183 0.000 1.370 117 H CB 0.110 29.738 29.762 -0.223 0.000 1.417 117 H HN 0.325 nan 8.280 nan 0.000 0.527 118 F N 1.706 121.685 119.950 0.049 0.000 2.754 118 F HA 0.018 4.545 4.527 -0.000 0.000 0.303 118 F C 2.033 177.885 175.800 0.087 0.000 1.196 118 F CA -0.304 57.740 58.000 0.074 0.000 1.416 118 F CB -0.165 38.919 39.000 0.140 0.000 1.092 118 F HN 0.297 nan 8.300 nan 0.000 0.541 119 G N 2.102 111.041 108.800 0.232 0.000 2.714 119 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.368 119 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.368 119 G C 1.243 176.253 174.900 0.184 0.000 1.034 119 G CA 1.246 46.441 45.100 0.160 0.000 0.867 119 G HN 0.405 nan 8.290 nan 0.000 0.751 120 K N 0.920 121.406 120.400 0.144 0.000 2.444 120 K HA 0.180 4.500 4.320 -0.000 0.000 0.193 120 K C 2.227 178.910 176.600 0.138 0.000 1.024 120 K CA 0.547 56.911 56.287 0.129 0.000 1.077 120 K CB 0.292 32.840 32.500 0.080 0.000 0.833 120 K HN 0.587 nan 8.250 nan 0.000 0.517 121 E N 0.053 120.354 120.200 0.168 0.000 2.285 121 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 121 E C -0.293 176.442 176.600 0.224 0.000 0.997 121 E CA 0.205 56.689 56.400 0.139 0.000 0.845 121 E CB 0.181 29.917 29.700 0.060 0.000 0.782 121 E HN 0.095 nan 8.360 nan 0.000 0.491 122 F N 2.702 122.749 119.950 0.161 0.000 2.652 122 F HA 0.030 4.557 4.527 -0.000 0.000 0.352 122 F C 0.538 176.403 175.800 0.109 0.000 1.259 122 F CA -0.275 57.824 58.000 0.164 0.000 1.249 122 F CB -0.224 38.867 39.000 0.151 0.000 1.628 122 F HN -0.215 nan 8.300 nan 0.000 0.654 123 T N 2.143 116.660 114.554 -0.062 0.000 2.849 123 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 123 T C -1.672 172.949 174.700 -0.132 0.000 1.004 123 T CA -1.725 60.345 62.100 -0.050 0.000 1.021 123 T CB 1.426 70.277 68.868 -0.029 0.000 1.013 123 T HN 0.162 nan 8.240 nan 0.000 0.527 124 P HA -0.027 nan 4.420 nan 0.000 0.216 124 P C -1.505 175.749 177.300 -0.078 0.000 1.153 124 P CA 1.274 64.347 63.100 -0.044 0.000 0.858 124 P CB -1.085 30.612 31.700 -0.006 0.000 0.789 125 P HA -0.091 nan 4.420 nan 0.000 0.220 125 P C 1.424 178.657 177.300 -0.112 0.000 1.148 125 P CA 1.021 64.075 63.100 -0.077 0.000 0.803 125 P CB -0.319 31.346 31.700 -0.058 0.000 0.782 126 V N -0.353 119.456 119.914 -0.175 0.000 2.302 126 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 126 V C 2.650 178.587 176.094 -0.262 0.000 1.036 126 V CA 1.649 63.814 62.300 -0.225 0.000 1.020 126 V CB -1.267 30.347 31.823 -0.349 0.000 0.657 126 V HN 0.135 nan 8.190 nan 0.000 0.453 127 Q N 0.197 119.724 119.800 -0.456 0.000 2.077 127 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 127 Q C 2.285 178.287 176.000 0.004 0.000 0.989 127 Q CA 2.329 58.006 55.803 -0.210 0.000 0.853 127 Q CB -0.329 28.395 28.738 -0.022 0.000 0.907 127 Q HN 0.621 nan 8.270 nan 0.000 0.418 128 A N 0.661 123.459 122.820 -0.037 0.000 1.917 128 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 128 A C 2.231 179.797 177.584 -0.030 0.000 1.182 128 A CA 1.994 54.020 52.037 -0.019 0.000 0.633 128 A CB -0.943 18.032 19.000 -0.041 0.000 0.819 128 A HN 0.587 nan 8.150 nan 0.000 0.448 129 A N -1.548 121.235 122.820 -0.062 0.000 1.841 129 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 129 A C 2.078 179.607 177.584 -0.090 0.000 1.195 129 A CA 1.512 53.480 52.037 -0.115 0.000 0.611 129 A CB -0.945 17.950 19.000 -0.174 0.000 0.835 129 A HN 0.527 nan 8.150 nan 0.000 0.443 130 Y N 0.607 120.887 120.300 -0.033 0.000 2.193 130 Y HA -0.257 4.293 4.550 -0.000 0.000 0.285 130 Y C 2.832 178.748 175.900 0.026 0.000 1.166 130 Y CA 1.895 60.004 58.100 0.015 0.000 1.181 130 Y CB -0.155 38.370 38.460 0.108 0.000 0.976 130 Y HN 0.349 nan 8.280 nan 0.000 0.520 131 Q N 0.288 120.195 119.800 0.177 0.000 2.181 131 Q HA -0.211 4.129 4.340 -0.000 0.000 0.205 131 Q C 2.045 178.092 176.000 0.078 0.000 0.980 131 Q CA 1.467 57.344 55.803 0.123 0.000 0.862 131 Q CB -0.246 28.546 28.738 0.091 0.000 0.905 131 Q HN 0.539 nan 8.270 nan 0.000 0.429 132 K N -0.159 120.264 120.400 0.037 0.000 2.062 132 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 132 K C 2.244 178.858 176.600 0.023 0.000 1.051 132 K CA 0.943 57.243 56.287 0.021 0.000 0.941 132 K CB -0.010 32.477 32.500 -0.021 0.000 0.719 132 K HN -0.016 nan 8.250 nan 0.000 0.440 133 V N 1.256 121.175 119.914 0.008 0.000 2.233 133 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 133 V C 2.330 178.466 176.094 0.071 0.000 1.050 133 V CA 1.661 63.969 62.300 0.013 0.000 1.010 133 V CB -0.490 31.319 31.823 -0.022 0.000 0.637 133 V HN 0.077 nan 8.190 nan 0.000 0.444 134 V N 0.256 120.247 119.914 0.130 0.000 2.278 134 V HA -0.375 3.745 4.120 -0.000 0.000 0.251 134 V C 2.708 178.856 176.094 0.091 0.000 1.062 134 V CA 2.446 64.845 62.300 0.165 0.000 1.038 134 V CB -1.186 30.726 31.823 0.148 0.000 0.646 134 V HN 0.608 nan 8.190 nan 0.000 0.447 135 A N -0.026 122.834 122.820 0.066 0.000 1.902 135 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 135 A C 2.412 180.000 177.584 0.007 0.000 1.181 135 A CA 2.028 54.092 52.037 0.044 0.000 0.623 135 A CB -1.187 17.842 19.000 0.048 0.000 0.818 135 A HN 0.565 nan 8.150 nan 0.000 0.443 136 G N -0.613 108.183 108.800 -0.007 0.000 2.402 136 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 136 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 136 G C 1.485 176.300 174.900 -0.141 0.000 1.162 136 G CA 1.159 46.233 45.100 -0.042 0.000 0.777 136 G HN 0.323 nan 8.290 nan 0.000 0.539 137 V N 1.553 121.351 119.914 -0.194 0.000 2.332 137 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 137 V C 3.264 179.019 176.094 -0.566 0.000 1.055 137 V CA 2.127 64.120 62.300 -0.511 0.000 1.038 137 V CB -0.868 30.705 31.823 -0.418 0.000 0.651 137 V HN 0.484 nan 8.190 nan 0.000 0.450 138 A N 0.117 122.778 122.820 -0.265 0.000 1.854 138 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 138 A C 2.211 179.728 177.584 -0.112 0.000 1.192 138 A CA 1.602 53.528 52.037 -0.184 0.000 0.611 138 A CB -0.793 18.236 19.000 0.048 0.000 0.832 138 A HN 0.526 nan 8.150 nan 0.000 0.442 139 N N 0.697 119.377 118.700 -0.033 0.000 2.192 139 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 139 N C 1.792 177.326 175.510 0.039 0.000 1.013 139 N CA 1.614 54.696 53.050 0.054 0.000 0.863 139 N CB -0.255 38.252 38.487 0.034 0.000 0.990 139 N HN 0.409 nan 8.380 nan 0.000 0.430 140 A N 1.261 124.004 122.820 -0.130 0.000 1.855 140 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 140 A C 2.485 179.979 177.584 -0.151 0.000 1.191 140 A CA 0.808 52.757 52.037 -0.146 0.000 0.613 140 A CB -0.778 18.083 19.000 -0.230 0.000 0.829 140 A HN 0.316 nan 8.150 nan 0.000 0.442 141 L N -0.706 120.289 121.223 -0.379 0.000 2.127 141 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 141 L C 2.832 179.581 176.870 -0.203 0.000 1.089 141 L CA 1.033 55.587 54.840 -0.476 0.000 0.757 141 L CB -0.454 40.902 42.059 -1.172 0.000 0.899 141 L HN 0.450 nan 8.230 nan 0.000 0.434 142 A N -1.471 121.400 122.820 0.085 0.000 2.169 142 A HA -0.170 4.150 4.320 -0.000 0.000 0.212 142 A C 1.930 179.468 177.584 -0.078 0.000 1.153 142 A CA 0.619 52.865 52.037 0.348 0.000 0.756 142 A CB -0.643 18.742 19.000 0.642 0.000 0.813 142 A HN 0.398 nan 8.150 nan 0.000 0.471 143 H N 0.838 119.752 119.070 -0.260 0.000 2.426 143 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 143 H C 1.988 176.983 175.328 -0.556 0.000 1.107 143 H CA 2.129 57.845 56.048 -0.554 0.000 1.298 143 H CB 0.003 29.684 29.762 -0.134 0.000 1.377 143 H HN 0.478 nan 8.280 nan 0.000 0.519 144 K N -0.211 119.947 120.400 -0.403 0.000 2.044 144 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 144 K C 1.585 177.966 176.600 -0.365 0.000 1.049 144 K CA 1.922 57.976 56.287 -0.388 0.000 0.927 144 K CB -0.716 31.527 32.500 -0.428 0.000 0.713 144 K HN 0.316 nan 8.250 nan 0.000 0.443 145 Y N 0.466 120.636 120.300 -0.216 0.000 2.034 145 Y HA -0.096 4.454 4.550 -0.000 0.000 0.269 145 Y C 1.622 177.434 175.900 -0.147 0.000 1.125 145 Y CA 1.622 59.647 58.100 -0.124 0.000 1.097 145 Y CB -1.634 36.815 38.460 -0.018 0.000 0.978 145 Y HN 0.405 nan 8.280 nan 0.000 0.480 146 H N 0.000 119.158 119.070 0.147 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.063 56.048 0.025 0.000 1.023 146 H CB 0.000 29.795 29.762 0.056 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496