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 1mnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKVGNTTLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE F 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.854 174.900 -0.077 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 L N 1.671 122.812 121.223 -0.135 0.000 2.375 2 L HA 0.761 5.100 4.340 -0.001 0.000 0.268 2 L C 1.261 178.048 176.870 -0.139 0.000 1.058 2 L CA -0.396 54.233 54.840 -0.352 0.000 0.803 2 L CB 1.784 43.219 42.059 -1.039 0.000 1.212 2 L HN 0.569 nan 8.230 nan 0.000 0.451 3 S N -0.619 115.017 115.700 -0.107 0.000 2.655 3 S HA 0.211 4.681 4.470 -0.001 0.000 0.265 3 S C 0.524 175.181 174.600 0.096 0.000 1.240 3 S CA -0.569 57.638 58.200 0.012 0.000 0.986 3 S CB 0.668 63.862 63.200 -0.010 0.000 0.985 3 S HN 0.586 nan 8.310 nan 0.000 0.562 4 D N 1.230 121.718 120.400 0.146 0.000 2.123 4 D HA 0.010 4.650 4.640 -0.001 0.000 0.196 4 D C 2.130 178.522 176.300 0.154 0.000 0.992 4 D CA 1.709 55.826 54.000 0.195 0.000 0.833 4 D CB -1.101 39.773 40.800 0.123 0.000 0.954 4 D HN 0.757 nan 8.370 nan 0.000 0.455 5 G N 0.616 109.464 108.800 0.080 0.000 2.440 5 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 5 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 5 G C 1.569 176.488 174.900 0.032 0.000 1.154 5 G CA 0.725 45.855 45.100 0.049 0.000 0.767 5 G HN 0.302 nan 8.290 nan 0.000 0.552 6 E N -0.647 119.541 120.200 -0.020 0.000 2.072 6 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 6 E C 2.173 178.723 176.600 -0.082 0.000 0.982 6 E CA 0.411 56.745 56.400 -0.110 0.000 0.803 6 E CB -0.190 29.367 29.700 -0.240 0.000 0.755 6 E HN 0.691 nan 8.360 nan 0.000 0.453 7 W N 1.173 122.473 121.300 0.000 0.000 2.338 7 W HA -0.233 4.427 4.660 -0.001 0.000 0.304 7 W C 2.598 179.123 176.519 0.011 0.000 1.212 7 W CA 0.577 57.920 57.345 -0.002 0.000 1.264 7 W CB 0.027 29.479 29.460 -0.013 0.000 1.142 7 W HN 0.131 nan 8.180 nan 0.000 0.512 8 Q N 0.414 120.366 119.800 0.253 0.000 2.050 8 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 8 Q C 2.059 178.136 176.000 0.129 0.000 0.980 8 Q CA 1.715 57.614 55.803 0.160 0.000 0.840 8 Q CB -0.799 28.004 28.738 0.109 0.000 0.898 8 Q HN 0.342 nan 8.270 nan 0.000 0.424 9 L N -1.009 120.272 121.223 0.096 0.000 2.083 9 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 9 L C 2.237 179.181 176.870 0.124 0.000 1.083 9 L CA 0.728 55.617 54.840 0.082 0.000 0.752 9 L CB -0.515 41.567 42.059 0.037 0.000 0.899 9 L HN 0.093 nan 8.230 nan 0.000 0.433 10 V N 0.310 120.304 119.914 0.133 0.000 2.255 10 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 10 V C 2.374 178.612 176.094 0.239 0.000 1.051 10 V CA 1.932 64.339 62.300 0.179 0.000 1.018 10 V CB -0.419 31.504 31.823 0.167 0.000 0.641 10 V HN 0.361 nan 8.190 nan 0.000 0.445 11 L N 0.200 121.561 121.223 0.229 0.000 2.141 11 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 11 L C 2.384 179.363 176.870 0.181 0.000 1.094 11 L CA 1.220 56.187 54.840 0.212 0.000 0.763 11 L CB -0.755 41.402 42.059 0.162 0.000 0.908 11 L HN 0.414 nan 8.230 nan 0.000 0.437 12 N N -0.160 118.623 118.700 0.139 0.000 2.188 12 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 12 N C 1.916 177.472 175.510 0.076 0.000 1.018 12 N CA 1.069 54.174 53.050 0.092 0.000 0.858 12 N CB -0.489 38.040 38.487 0.070 0.000 0.989 12 N HN 0.107 nan 8.380 nan 0.000 0.426 13 V N 0.502 120.490 119.914 0.124 0.000 2.307 13 V HA -0.177 3.943 4.120 -0.001 0.000 0.245 13 V C 2.073 178.172 176.094 0.008 0.000 1.045 13 V CA 1.128 63.477 62.300 0.082 0.000 1.024 13 V CB -0.541 31.419 31.823 0.229 0.000 0.651 13 V HN 0.471 nan 8.190 nan 0.000 0.449 14 W N 1.219 122.484 121.300 -0.060 0.000 2.331 14 W HA -0.187 4.473 4.660 -0.000 0.000 0.291 14 W C 2.203 178.647 176.519 -0.125 0.000 1.214 14 W CA 1.623 58.914 57.345 -0.090 0.000 1.228 14 W CB -0.412 29.027 29.460 -0.035 0.000 1.135 14 W HN 0.399 nan 8.180 nan 0.000 0.537 15 G N 0.807 109.588 108.800 -0.033 0.000 2.442 15 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.219 15 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.219 15 G C 1.471 176.218 174.900 -0.254 0.000 1.141 15 G CA 1.073 46.109 45.100 -0.106 0.000 0.763 15 G HN 0.057 nan 8.290 nan 0.000 0.554 16 K N 0.295 120.485 120.400 -0.351 0.000 2.097 16 K HA 0.076 4.395 4.320 -0.001 0.000 0.205 16 K C 2.603 178.828 176.600 -0.627 0.000 1.050 16 K CA 0.360 56.362 56.287 -0.475 0.000 0.938 16 K CB -0.935 31.123 32.500 -0.736 0.000 0.718 16 K HN 0.278 nan 8.250 nan 0.000 0.442 17 V N 1.305 120.675 119.914 -0.908 0.000 2.343 17 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 17 V C 1.929 177.556 176.094 -0.778 0.000 1.051 17 V CA 1.684 63.231 62.300 -1.255 0.000 1.036 17 V CB -0.394 30.352 31.823 -1.797 0.000 0.654 17 V HN 0.376 nan 8.190 nan 0.000 0.451 18 E N 0.197 120.029 120.200 -0.612 0.000 2.268 18 E HA -0.115 4.235 4.350 -0.001 0.000 0.195 18 E C 2.149 178.641 176.600 -0.180 0.000 0.995 18 E CA 1.004 57.220 56.400 -0.306 0.000 0.836 18 E CB -0.237 29.355 29.700 -0.180 0.000 0.763 18 E HN 0.608 nan 8.360 nan 0.000 0.491 19 A N 1.047 123.762 122.820 -0.174 0.000 2.209 19 A HA -0.098 4.221 4.320 -0.001 0.000 0.212 19 A C 0.671 178.228 177.584 -0.044 0.000 1.158 19 A CA 0.884 52.869 52.037 -0.087 0.000 0.742 19 A CB 0.297 19.257 19.000 -0.066 0.000 0.790 19 A HN 0.118 nan 8.150 nan 0.000 0.472 20 D N -1.708 118.660 120.400 -0.052 0.000 3.117 20 D HA 0.169 4.809 4.640 -0.001 0.000 0.241 20 D C 0.517 176.852 176.300 0.060 0.000 1.385 20 D CA -0.198 53.827 54.000 0.042 0.000 0.855 20 D CB -0.080 40.793 40.800 0.121 0.000 1.498 20 D HN -0.146 nan 8.370 nan 0.000 0.584 21 V N 1.182 121.079 119.914 -0.028 0.000 2.358 21 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 21 V C 2.559 178.667 176.094 0.023 0.000 1.047 21 V CA 2.176 64.449 62.300 -0.045 0.000 1.035 21 V CB -0.508 31.290 31.823 -0.041 0.000 0.658 21 V HN 0.544 nan 8.190 nan 0.000 0.452 22 A N 0.404 123.238 122.820 0.022 0.000 1.930 22 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 22 A C 2.381 179.965 177.584 0.001 0.000 1.175 22 A CA 1.721 53.766 52.037 0.015 0.000 0.627 22 A CB -1.028 17.979 19.000 0.011 0.000 0.815 22 A HN 0.510 nan 8.150 nan 0.000 0.443 23 G N -1.133 107.666 108.800 -0.001 0.000 2.402 23 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 23 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 23 G C 1.375 176.204 174.900 -0.118 0.000 1.162 23 G CA 1.207 46.266 45.100 -0.069 0.000 0.777 23 G HN 0.659 nan 8.290 nan 0.000 0.539 24 H N 0.287 119.298 119.070 -0.100 0.000 2.353 24 H HA 0.030 4.586 4.556 -0.001 0.000 0.300 24 H C 2.842 178.107 175.328 -0.104 0.000 1.090 24 H CA 1.355 57.333 56.048 -0.117 0.000 1.327 24 H CB -0.467 29.196 29.762 -0.165 0.000 1.383 24 H HN 0.344 nan 8.280 nan 0.000 0.508 25 G N 0.114 108.935 108.800 0.035 0.000 2.469 25 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.219 25 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.219 25 G C 1.585 176.449 174.900 -0.061 0.000 1.150 25 G CA 1.027 46.127 45.100 -0.000 0.000 0.763 25 G HN 0.466 nan 8.290 nan 0.000 0.561 26 Q N -0.014 119.740 119.800 -0.077 0.000 2.049 26 Q HA -0.091 4.248 4.340 -0.001 0.000 0.198 26 Q C 2.376 178.289 176.000 -0.146 0.000 0.971 26 Q CA 1.299 57.032 55.803 -0.117 0.000 0.833 26 Q CB -0.196 28.484 28.738 -0.097 0.000 0.896 26 Q HN 0.520 nan 8.270 nan 0.000 0.434 27 E N 0.041 120.159 120.200 -0.137 0.000 2.077 27 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 27 E C 2.205 178.717 176.600 -0.147 0.000 0.989 27 E CA 1.279 57.590 56.400 -0.147 0.000 0.800 27 E CB -0.051 29.548 29.700 -0.167 0.000 0.746 27 E HN 0.247 nan 8.360 nan 0.000 0.452 28 V N 1.802 121.640 119.914 -0.127 0.000 2.295 28 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 28 V C 2.467 178.424 176.094 -0.229 0.000 1.049 28 V CA 1.449 63.676 62.300 -0.121 0.000 1.024 28 V CB -0.436 31.353 31.823 -0.058 0.000 0.648 28 V HN 0.224 nan 8.190 nan 0.000 0.447 29 L N -0.941 120.093 121.223 -0.317 0.000 2.072 29 L HA -0.123 4.217 4.340 -0.001 0.000 0.205 29 L C 2.345 178.785 176.870 -0.718 0.000 1.079 29 L CA 1.529 55.974 54.840 -0.657 0.000 0.752 29 L CB -0.414 41.281 42.059 -0.608 0.000 0.906 29 L HN 0.273 nan 8.230 nan 0.000 0.436 30 I N -0.789 119.571 120.570 -0.351 0.000 2.286 30 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 30 I C 2.755 178.774 176.117 -0.165 0.000 1.115 30 I CA 0.755 61.945 61.300 -0.183 0.000 1.392 30 I CB -0.265 37.660 38.000 -0.125 0.000 1.065 30 I HN 0.239 nan 8.210 nan 0.000 0.418 31 R N 0.383 120.783 120.500 -0.167 0.000 2.073 31 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 31 R C 2.225 178.464 176.300 -0.102 0.000 1.134 31 R CA 1.345 57.378 56.100 -0.112 0.000 0.952 31 R CB -1.195 29.054 30.300 -0.084 0.000 0.850 31 R HN 0.289 nan 8.270 nan 0.000 0.433 32 L N 0.215 121.337 121.223 -0.170 0.000 2.046 32 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 32 L C 1.934 178.809 176.870 0.008 0.000 1.077 32 L CA 1.697 56.486 54.840 -0.084 0.000 0.747 32 L CB -0.466 41.451 42.059 -0.237 0.000 0.896 32 L HN -0.046 nan 8.230 nan 0.000 0.432 33 F N -0.381 119.544 119.950 -0.041 0.000 2.206 33 F HA -0.046 4.480 4.527 -0.001 0.000 0.298 33 F C 2.340 178.089 175.800 -0.085 0.000 1.090 33 F CA 0.724 58.687 58.000 -0.061 0.000 1.323 33 F CB -0.987 37.951 39.000 -0.104 0.000 1.028 33 F HN 0.031 nan 8.300 nan 0.000 0.492 34 K N 0.285 120.731 120.400 0.076 0.000 2.057 34 K HA 0.028 4.348 4.320 -0.001 0.000 0.206 34 K C 2.389 178.931 176.600 -0.098 0.000 1.050 34 K CA 1.210 57.487 56.287 -0.017 0.000 0.935 34 K CB -1.250 31.223 32.500 -0.045 0.000 0.715 34 K HN 0.270 nan 8.250 nan 0.000 0.439 35 G N -0.670 108.040 108.800 -0.149 0.000 2.494 35 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.216 35 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.216 35 G C 0.170 174.618 174.900 -0.754 0.000 1.140 35 G CA 0.215 45.074 45.100 -0.402 0.000 0.801 35 G HN 0.338 nan 8.290 nan 0.000 0.536 36 H N -0.431 118.523 119.070 -0.194 0.000 2.596 36 H HA 0.169 4.724 4.556 -0.001 0.000 0.240 36 H C -2.188 173.084 175.328 -0.093 0.000 1.406 36 H CA -1.202 54.675 56.048 -0.287 0.000 1.504 36 H CB 1.946 31.323 29.762 -0.642 0.000 1.688 36 H HN 0.092 nan 8.280 nan 0.000 0.546 37 P HA -0.175 nan 4.420 nan 0.000 0.222 37 P C 1.649 178.985 177.300 0.060 0.000 1.147 37 P CA 1.047 64.172 63.100 0.042 0.000 0.790 37 P CB 0.384 32.080 31.700 -0.006 0.000 0.780 38 E N -0.048 120.194 120.200 0.070 0.000 2.418 38 E HA -0.110 4.239 4.350 -0.001 0.000 0.197 38 E C 1.260 177.948 176.600 0.146 0.000 1.026 38 E CA 1.538 58.008 56.400 0.116 0.000 0.862 38 E CB -1.419 28.386 29.700 0.175 0.000 0.799 38 E HN 0.309 nan 8.360 nan 0.000 0.518 39 T N -0.641 113.972 114.554 0.099 0.000 2.995 39 T HA -0.066 4.283 4.350 -0.001 0.000 0.269 39 T C 1.876 176.834 174.700 0.431 0.000 1.091 39 T CA 0.621 62.816 62.100 0.158 0.000 1.128 39 T CB -0.286 68.617 68.868 0.059 0.000 0.891 39 T HN 0.116 nan 8.240 nan 0.000 0.492 40 L N 1.606 122.970 121.223 0.234 0.000 2.191 40 L HA 0.034 4.373 4.340 -0.001 0.000 0.212 40 L C 2.072 179.002 176.870 0.100 0.000 1.103 40 L CA 1.645 56.434 54.840 -0.085 0.000 0.769 40 L CB -0.823 40.986 42.059 -0.416 0.000 0.908 40 L HN 0.127 nan 8.230 nan 0.000 0.438 41 E N -0.018 120.257 120.200 0.126 0.000 2.409 41 E HA -0.120 4.230 4.350 -0.001 0.000 0.198 41 E C 1.582 178.245 176.600 0.105 0.000 1.024 41 E CA 0.526 56.987 56.400 0.102 0.000 0.861 41 E CB -0.247 29.513 29.700 0.100 0.000 0.788 41 E HN 0.524 nan 8.360 nan 0.000 0.521 42 K N -0.027 120.454 120.400 0.135 0.000 2.444 42 K HA 0.093 4.413 4.320 -0.001 0.000 0.193 42 K C 0.096 176.556 176.600 -0.234 0.000 1.024 42 K CA -0.008 56.243 56.287 -0.060 0.000 1.077 42 K CB 0.005 32.384 32.500 -0.203 0.000 0.833 42 K HN 0.075 nan 8.250 nan 0.000 0.517 43 F N 2.118 122.071 119.950 0.005 0.000 2.293 43 F HA 0.186 4.713 4.527 -0.001 0.000 0.370 43 F C 0.913 176.603 175.800 -0.182 0.000 1.090 43 F CA -0.797 57.132 58.000 -0.118 0.000 1.133 43 F CB 1.089 40.068 39.000 -0.035 0.000 1.360 43 F HN -0.161 nan 8.300 nan 0.000 0.489 44 D N 1.521 121.904 120.400 -0.028 0.000 2.144 44 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 44 D C 1.826 178.134 176.300 0.014 0.000 0.984 44 D CA 1.300 55.299 54.000 -0.001 0.000 0.834 44 D CB 0.111 40.909 40.800 -0.004 0.000 0.955 44 D HN 0.450 nan 8.370 nan 0.000 0.465 45 K N -0.319 119.988 120.400 -0.156 0.000 2.442 45 K HA -0.075 4.244 4.320 -0.001 0.000 0.198 45 K C 0.359 176.982 176.600 0.037 0.000 1.044 45 K CA 0.558 56.755 56.287 -0.149 0.000 0.948 45 K CB 0.075 32.212 32.500 -0.605 0.000 0.762 45 K HN 0.209 nan 8.250 nan 0.000 0.472 46 F N 0.003 119.983 119.950 0.050 0.000 2.775 46 F HA 0.227 4.754 4.527 -0.001 0.000 0.313 46 F C 1.159 176.460 175.800 -0.831 0.000 1.121 46 F CA -0.841 56.922 58.000 -0.396 0.000 1.206 46 F CB 0.231 39.038 39.000 -0.321 0.000 1.052 46 F HN -0.267 nan 8.300 nan 0.000 0.524 47 K N 0.721 120.811 120.400 -0.517 0.000 2.030 47 K HA -0.239 4.081 4.320 -0.001 0.000 0.222 47 K C 1.716 178.107 176.600 -0.347 0.000 1.056 47 K CA 2.313 58.436 56.287 -0.273 0.000 0.957 47 K CB -1.146 31.410 32.500 0.094 0.000 0.727 47 K HN 0.522 nan 8.250 nan 0.000 0.452 48 H N 0.444 119.530 119.070 0.028 0.000 2.563 48 H HA 0.117 4.672 4.556 -0.001 0.000 0.272 48 H C 0.503 175.841 175.328 0.016 0.000 1.005 48 H CA 0.016 56.077 56.048 0.021 0.000 1.171 48 H CB -0.751 29.028 29.762 0.028 0.000 1.351 48 H HN 0.057 nan 8.280 nan 0.000 0.602 49 L N 1.988 123.065 121.223 -0.244 0.000 2.319 49 L HA 0.118 4.458 4.340 -0.001 0.000 0.280 49 L C 0.907 177.728 176.870 -0.081 0.000 1.099 49 L CA -0.426 54.370 54.840 -0.072 0.000 0.828 49 L CB 1.164 43.159 42.059 -0.107 0.000 1.150 49 L HN -0.000 nan 8.230 nan 0.000 0.442 50 K N 0.960 121.342 120.400 -0.030 0.000 2.335 50 K HA 0.185 4.505 4.320 -0.001 0.000 0.195 50 K C 0.503 177.084 176.600 -0.032 0.000 1.058 50 K CA 0.271 56.541 56.287 -0.028 0.000 0.988 50 K CB 0.661 33.158 32.500 -0.005 0.000 0.880 50 K HN 0.674 nan 8.250 nan 0.000 0.513 51 S N -0.456 115.225 115.700 -0.031 0.000 2.697 51 S HA 0.311 4.780 4.470 -0.001 0.000 0.289 51 S C 0.871 175.449 174.600 -0.036 0.000 1.149 51 S CA -0.801 57.381 58.200 -0.030 0.000 0.850 51 S CB 2.425 65.612 63.200 -0.022 0.000 1.151 51 S HN 0.066 nan 8.310 nan 0.000 0.491 52 E N 0.419 120.599 120.200 -0.034 0.000 2.110 52 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 52 E C 0.786 177.361 176.600 -0.041 0.000 0.988 52 E CA 1.749 58.126 56.400 -0.039 0.000 0.804 52 E CB -0.175 29.502 29.700 -0.039 0.000 0.745 52 E HN 0.662 nan 8.360 nan 0.000 0.458 53 D N 0.309 120.689 120.400 -0.034 0.000 2.178 53 D HA -0.146 4.494 4.640 -0.001 0.000 0.202 53 D C 1.574 177.857 176.300 -0.028 0.000 0.974 53 D CA 0.945 54.926 54.000 -0.030 0.000 0.841 53 D CB -0.042 40.744 40.800 -0.023 0.000 0.953 53 D HN 0.397 nan 8.370 nan 0.000 0.478 54 E N 0.162 120.346 120.200 -0.026 0.000 2.152 54 E HA -0.042 4.308 4.350 -0.001 0.000 0.192 54 E C 2.189 178.764 176.600 -0.041 0.000 0.983 54 E CA 0.442 56.832 56.400 -0.018 0.000 0.818 54 E CB 0.021 29.720 29.700 -0.002 0.000 0.758 54 E HN 0.248 nan 8.360 nan 0.000 0.467 55 M N 0.671 120.230 119.600 -0.069 0.000 2.099 55 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 55 M C 2.083 178.323 176.300 -0.101 0.000 1.067 55 M CA 1.452 56.683 55.300 -0.115 0.000 1.124 55 M CB -0.087 32.457 32.600 -0.094 0.000 1.353 55 M HN -0.090 nan 8.290 nan 0.000 0.410 56 K N 0.120 120.476 120.400 -0.073 0.000 2.209 56 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 56 K C 1.923 178.493 176.600 -0.051 0.000 1.048 56 K CA 1.338 57.586 56.287 -0.066 0.000 0.940 56 K CB -0.166 32.301 32.500 -0.055 0.000 0.729 56 K HN 0.312 nan 8.250 nan 0.000 0.451 57 A N 0.849 123.646 122.820 -0.038 0.000 2.030 57 A HA 0.002 4.321 4.320 -0.001 0.000 0.215 57 A C 1.182 178.760 177.584 -0.011 0.000 1.164 57 A CA 0.101 52.127 52.037 -0.020 0.000 0.697 57 A CB 0.062 19.057 19.000 -0.008 0.000 0.827 57 A HN 0.173 nan 8.150 nan 0.000 0.457 58 S N 0.120 115.807 115.700 -0.022 0.000 2.525 58 S HA 0.031 4.501 4.470 -0.001 0.000 0.285 58 S C 0.979 175.586 174.600 0.012 0.000 1.283 58 S CA 0.273 58.475 58.200 0.004 0.000 1.072 58 S CB 0.616 63.801 63.200 -0.024 0.000 0.867 58 S HN 0.560 nan 8.310 nan 0.000 0.492 59 E N 3.131 123.364 120.200 0.054 0.000 2.051 59 E HA -0.123 4.226 4.350 -0.001 0.000 0.189 59 E C 0.783 177.445 176.600 0.103 0.000 0.979 59 E CA 1.127 57.563 56.400 0.060 0.000 0.803 59 E CB -0.045 29.689 29.700 0.057 0.000 0.761 59 E HN 0.766 nan 8.360 nan 0.000 0.451 60 D N 0.866 121.372 120.400 0.177 0.000 2.178 60 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 60 D C 2.042 178.558 176.300 0.359 0.000 0.980 60 D CA 0.558 54.727 54.000 0.281 0.000 0.842 60 D CB -0.175 40.840 40.800 0.357 0.000 0.948 60 D HN 0.235 nan 8.370 nan 0.000 0.472 61 L N 0.712 122.035 121.223 0.168 0.000 2.027 61 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 61 L C 2.286 179.143 176.870 -0.021 0.000 1.074 61 L CA 1.428 56.164 54.840 -0.173 0.000 0.745 61 L CB -0.059 41.646 42.059 -0.590 0.000 0.898 61 L HN -0.120 nan 8.230 nan 0.000 0.433 62 K N -0.244 120.152 120.400 -0.006 0.000 2.103 62 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 62 K C 2.094 178.720 176.600 0.044 0.000 1.048 62 K CA 1.678 57.966 56.287 0.002 0.000 0.930 62 K CB 0.054 32.555 32.500 0.002 0.000 0.716 62 K HN 0.311 nan 8.250 nan 0.000 0.444 63 K N -0.199 120.253 120.400 0.086 0.000 2.062 63 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 63 K C 1.972 178.648 176.600 0.127 0.000 1.051 63 K CA 1.168 57.515 56.287 0.101 0.000 0.941 63 K CB 0.053 32.620 32.500 0.112 0.000 0.719 63 K HN -0.034 nan 8.250 nan 0.000 0.440 64 V N 1.053 121.080 119.914 0.188 0.000 2.427 64 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 64 V C 2.331 178.514 176.094 0.148 0.000 1.051 64 V CA 2.124 64.555 62.300 0.217 0.000 1.048 64 V CB -0.839 31.208 31.823 0.374 0.000 0.666 64 V HN 0.496 nan 8.190 nan 0.000 0.456 65 G N 0.079 108.930 108.800 0.086 0.000 2.418 65 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.217 65 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.217 65 G C 1.425 176.360 174.900 0.058 0.000 1.158 65 G CA 1.201 46.321 45.100 0.034 0.000 0.771 65 G HN 0.575 nan 8.290 nan 0.000 0.545 66 N N -0.036 118.701 118.700 0.061 0.000 2.084 66 N HA -0.101 4.639 4.740 -0.001 0.000 0.190 66 N C 2.241 177.799 175.510 0.080 0.000 1.030 66 N CA 2.058 55.145 53.050 0.061 0.000 0.849 66 N CB -0.309 38.209 38.487 0.052 0.000 1.012 66 N HN 0.206 nan 8.380 nan 0.000 0.423 67 T N -0.893 113.717 114.554 0.094 0.000 2.708 67 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 67 T C 1.726 176.492 174.700 0.110 0.000 1.037 67 T CA 1.805 63.966 62.100 0.102 0.000 1.146 67 T CB -0.763 68.175 68.868 0.118 0.000 0.865 67 T HN 0.334 nan 8.240 nan 0.000 0.435 68 T N 2.656 117.283 114.554 0.122 0.000 2.652 68 T HA -0.019 4.331 4.350 -0.001 0.000 0.267 68 T C 1.962 176.719 174.700 0.096 0.000 1.039 68 T CA 1.068 63.239 62.100 0.118 0.000 1.153 68 T CB -0.493 68.453 68.868 0.129 0.000 0.863 68 T HN 0.256 nan 8.240 nan 0.000 0.428 69 L N 0.543 121.837 121.223 0.118 0.000 2.156 69 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 69 L C 2.880 179.885 176.870 0.225 0.000 1.095 69 L CA 1.055 56.013 54.840 0.196 0.000 0.770 69 L CB -1.089 41.075 42.059 0.176 0.000 0.914 69 L HN 0.320 nan 8.230 nan 0.000 0.439 70 T N 0.264 114.906 114.554 0.147 0.000 2.708 70 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 70 T C 2.074 176.827 174.700 0.089 0.000 1.037 70 T CA 1.410 63.587 62.100 0.129 0.000 1.146 70 T CB -0.167 68.756 68.868 0.092 0.000 0.865 70 T HN 0.430 nan 8.240 nan 0.000 0.435 71 A N 1.218 124.073 122.820 0.060 0.000 1.902 71 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 71 A C 2.248 179.791 177.584 -0.068 0.000 1.181 71 A CA 1.265 53.312 52.037 0.016 0.000 0.623 71 A CB -0.841 18.178 19.000 0.033 0.000 0.818 71 A HN 0.387 nan 8.150 nan 0.000 0.443 72 L N 0.177 121.330 121.223 -0.117 0.000 2.017 72 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 72 L C 2.451 179.082 176.870 -0.399 0.000 1.073 72 L CA 2.403 57.051 54.840 -0.320 0.000 0.745 72 L CB -1.163 40.707 42.059 -0.315 0.000 0.894 72 L HN 0.314 nan 8.230 nan 0.000 0.432 73 G N -1.183 107.454 108.800 -0.271 0.000 2.440 73 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 73 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 73 G C 1.532 176.298 174.900 -0.222 0.000 1.154 73 G CA 0.663 45.538 45.100 -0.374 0.000 0.767 73 G HN 0.614 nan 8.290 nan 0.000 0.552 74 G N 0.931 109.675 108.800 -0.093 0.000 2.440 74 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.218 74 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.218 74 G C 1.773 176.621 174.900 -0.088 0.000 1.154 74 G CA 0.853 45.919 45.100 -0.057 0.000 0.767 74 G HN 0.454 nan 8.290 nan 0.000 0.552 75 I N 0.234 120.729 120.570 -0.126 0.000 2.202 75 I HA -0.070 4.099 4.170 -0.001 0.000 0.242 75 I C 2.694 178.750 176.117 -0.102 0.000 1.091 75 I CA 0.543 61.789 61.300 -0.090 0.000 1.368 75 I CB -0.171 37.735 38.000 -0.156 0.000 1.058 75 I HN 0.117 nan 8.210 nan 0.000 0.410 76 L N 0.477 121.562 121.223 -0.230 0.000 2.083 76 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 76 L C 2.403 179.140 176.870 -0.222 0.000 1.083 76 L CA 1.481 56.206 54.840 -0.192 0.000 0.752 76 L CB -0.561 41.239 42.059 -0.432 0.000 0.899 76 L HN 0.198 nan 8.230 nan 0.000 0.433 77 K N -0.219 120.054 120.400 -0.212 0.000 2.362 77 K HA -0.117 4.202 4.320 -0.001 0.000 0.200 77 K C 1.804 178.275 176.600 -0.216 0.000 1.046 77 K CA 0.622 56.806 56.287 -0.172 0.000 0.952 77 K CB 0.104 32.547 32.500 -0.095 0.000 0.753 77 K HN 0.118 nan 8.250 nan 0.000 0.466 78 K N 0.864 121.138 120.400 -0.209 0.000 2.432 78 K HA -0.010 4.309 4.320 -0.001 0.000 0.196 78 K C 0.075 176.421 176.600 -0.424 0.000 1.038 78 K CA 0.441 56.612 56.287 -0.193 0.000 0.986 78 K CB 0.021 32.479 32.500 -0.070 0.000 0.782 78 K HN 0.084 nan 8.250 nan 0.000 0.485 79 K N -0.030 119.874 120.400 -0.828 0.000 3.257 79 K HA -0.247 4.072 4.320 -0.001 0.000 0.270 79 K C 0.657 176.517 176.600 -1.234 0.000 0.984 79 K CA 0.262 55.432 56.287 -1.862 0.000 0.739 79 K CB -1.924 29.624 32.500 -1.588 0.000 1.351 79 K HN 0.507 nan 8.250 nan 0.000 0.463 80 G N -0.436 107.993 108.800 -0.618 0.000 2.234 80 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.235 80 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.235 80 G C -0.085 174.320 174.900 -0.824 0.000 0.997 80 G CA 0.402 45.230 45.100 -0.452 0.000 0.623 80 G HN 0.633 nan 8.290 nan 0.000 0.514 81 H N 0.941 119.757 119.070 -0.424 0.000 2.483 81 H HA 0.432 4.987 4.556 -0.001 0.000 0.224 81 H C 1.194 176.398 175.328 -0.206 0.000 1.690 81 H CA 0.136 55.998 56.048 -0.310 0.000 1.217 81 H CB -0.320 29.328 29.762 -0.191 0.000 1.619 81 H HN 0.736 nan 8.280 nan 0.000 0.528 82 H N -0.630 118.466 119.070 0.043 0.000 2.486 82 H HA 0.121 4.676 4.556 -0.001 0.000 0.284 82 H C 1.184 176.541 175.328 0.047 0.000 1.103 82 H CA -0.052 56.016 56.048 0.033 0.000 1.089 82 H CB 0.543 30.323 29.762 0.030 0.000 1.603 82 H HN 0.395 nan 8.280 nan 0.000 0.557 83 E N 2.525 122.841 120.200 0.192 0.000 2.086 83 E HA -0.219 4.130 4.350 -0.001 0.000 0.200 83 E C 2.314 178.992 176.600 0.129 0.000 1.012 83 E CA 2.217 58.718 56.400 0.167 0.000 0.812 83 E CB -0.180 29.573 29.700 0.089 0.000 0.743 83 E HN 0.556 nan 8.360 nan 0.000 0.453 84 A N -0.198 122.681 122.820 0.099 0.000 2.014 84 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 84 A C 1.883 179.513 177.584 0.077 0.000 1.163 84 A CA 1.459 53.541 52.037 0.074 0.000 0.652 84 A CB -0.354 18.678 19.000 0.053 0.000 0.808 84 A HN 0.239 nan 8.150 nan 0.000 0.449 85 E N -0.636 119.620 120.200 0.093 0.000 2.170 85 E HA 0.031 4.380 4.350 -0.001 0.000 0.191 85 E C 1.730 178.378 176.600 0.080 0.000 0.981 85 E CA 0.401 56.847 56.400 0.077 0.000 0.830 85 E CB -0.245 29.496 29.700 0.068 0.000 0.775 85 E HN 0.503 nan 8.360 nan 0.000 0.470 86 L N 0.314 121.594 121.223 0.095 0.000 2.109 86 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 86 L C 1.941 178.856 176.870 0.075 0.000 1.086 86 L CA 1.353 56.238 54.840 0.074 0.000 0.760 86 L CB -0.365 41.738 42.059 0.074 0.000 0.910 86 L HN 0.109 nan 8.230 nan 0.000 0.437 87 T N 0.459 115.062 114.554 0.082 0.000 2.684 87 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 87 T C -0.623 174.126 174.700 0.081 0.000 1.036 87 T CA 1.801 63.949 62.100 0.079 0.000 1.148 87 T CB -1.238 67.672 68.868 0.070 0.000 0.863 87 T HN 0.305 nan 8.240 nan 0.000 0.436 88 P HA -0.007 nan 4.420 nan 0.000 0.216 88 P C 1.653 179.025 177.300 0.119 0.000 1.150 88 P CA 0.633 63.784 63.100 0.086 0.000 0.837 88 P CB -0.193 31.554 31.700 0.080 0.000 0.786 89 L N -0.365 120.929 121.223 0.119 0.000 2.046 89 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 89 L C 2.439 179.408 176.870 0.164 0.000 1.077 89 L CA 2.105 57.023 54.840 0.130 0.000 0.747 89 L CB -1.372 40.721 42.059 0.057 0.000 0.896 89 L HN -0.100 nan 8.230 nan 0.000 0.432 90 A N -1.433 121.472 122.820 0.142 0.000 1.873 90 A HA -0.233 4.087 4.320 -0.001 0.000 0.215 90 A C 2.139 179.778 177.584 0.091 0.000 1.186 90 A CA 1.622 53.789 52.037 0.216 0.000 0.616 90 A CB -0.527 18.606 19.000 0.221 0.000 0.823 90 A HN 0.588 nan 8.150 nan 0.000 0.442 91 Q N 0.084 119.925 119.800 0.068 0.000 1.975 91 Q HA -0.204 4.135 4.340 -0.001 0.000 0.205 91 Q C 2.580 178.557 176.000 -0.039 0.000 0.990 91 Q CA 2.420 58.228 55.803 0.009 0.000 0.845 91 Q CB -0.409 28.348 28.738 0.031 0.000 0.913 91 Q HN 0.819 nan 8.270 nan 0.000 0.420 92 S N 0.147 115.872 115.700 0.042 0.000 2.359 92 S HA -0.235 4.235 4.470 -0.001 0.000 0.224 92 S C 1.721 176.281 174.600 -0.068 0.000 1.035 92 S CA 1.634 59.817 58.200 -0.030 0.000 1.018 92 S CB -0.492 62.779 63.200 0.119 0.000 0.876 92 S HN 0.408 nan 8.310 nan 0.000 0.448 93 H N 1.539 120.644 119.070 0.058 0.000 2.462 93 H HA 0.410 4.965 4.556 -0.001 0.000 0.292 93 H C 2.423 177.654 175.328 -0.163 0.000 1.049 93 H CA 1.050 57.164 56.048 0.111 0.000 1.334 93 H CB -0.623 29.276 29.762 0.227 0.000 1.404 93 H HN 0.595 nan 8.280 nan 0.000 0.544 94 A N -0.060 122.547 122.820 -0.355 0.000 1.843 94 A HA -0.138 4.181 4.320 -0.001 0.000 0.213 94 A C 2.494 179.523 177.584 -0.925 0.000 1.202 94 A CA 2.048 53.489 52.037 -0.993 0.000 0.607 94 A CB -0.906 17.229 19.000 -1.442 0.000 0.847 94 A HN 0.534 nan 8.150 nan 0.000 0.445 95 T N -3.327 110.819 114.554 -0.679 0.000 3.009 95 T HA 0.072 4.422 4.350 -0.001 0.000 0.258 95 T C 1.815 176.328 174.700 -0.312 0.000 1.063 95 T CA 1.490 63.311 62.100 -0.465 0.000 1.139 95 T CB 0.027 68.770 68.868 -0.208 0.000 0.890 95 T HN 0.382 nan 8.240 nan 0.000 0.471 96 K N -0.564 119.622 120.400 -0.357 0.000 2.273 96 K HA 0.073 4.393 4.320 -0.001 0.000 0.206 96 K C 2.074 178.440 176.600 -0.389 0.000 1.072 96 K CA 0.226 56.281 56.287 -0.387 0.000 0.953 96 K CB 0.169 32.372 32.500 -0.495 0.000 1.043 96 K HN 0.396 nan 8.250 nan 0.000 0.477 97 H N 1.749 120.674 119.070 -0.240 0.000 2.551 97 H HA 0.107 4.663 4.556 -0.001 0.000 0.266 97 H C -0.173 175.027 175.328 -0.213 0.000 0.964 97 H CA 0.460 56.349 56.048 -0.266 0.000 1.180 97 H CB 0.369 29.880 29.762 -0.419 0.000 1.408 97 H HN 0.077 nan 8.280 nan 0.000 0.563 98 K N 0.835 121.153 120.400 -0.136 0.000 3.689 98 K HA -0.148 4.172 4.320 -0.001 0.000 0.276 98 K C -0.461 176.083 176.600 -0.093 0.000 0.932 98 K CA 0.323 56.511 56.287 -0.164 0.000 0.758 98 K CB -1.929 30.487 32.500 -0.140 0.000 1.500 98 K HN 0.270 nan 8.250 nan 0.000 0.448 99 I N 2.242 122.806 120.570 -0.009 0.000 2.331 99 I HA 0.226 4.396 4.170 -0.001 0.000 0.292 99 I C -1.424 174.724 176.117 0.053 0.000 0.998 99 I CA -2.734 58.602 61.300 0.060 0.000 1.267 99 I CB 0.625 38.772 38.000 0.246 0.000 1.386 99 I HN 0.026 nan 8.210 nan 0.000 0.476 100 P HA 0.135 nan 4.420 nan 0.000 0.275 100 P C 1.171 178.398 177.300 -0.122 0.000 1.228 100 P CA -0.277 62.730 63.100 -0.155 0.000 0.786 100 P CB 1.436 32.890 31.700 -0.410 0.000 0.927 101 V N 3.035 122.878 119.914 -0.118 0.000 2.370 101 V HA -0.304 3.816 4.120 -0.001 0.000 0.252 101 V C 2.331 178.290 176.094 -0.226 0.000 1.068 101 V CA 2.158 64.301 62.300 -0.262 0.000 1.061 101 V CB -1.210 30.435 31.823 -0.297 0.000 0.656 101 V HN 0.646 nan 8.190 nan 0.000 0.455 102 K N -1.176 119.083 120.400 -0.236 0.000 2.152 102 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 102 K C 2.112 178.381 176.600 -0.552 0.000 1.048 102 K CA 1.711 57.773 56.287 -0.374 0.000 0.933 102 K CB -0.342 31.949 32.500 -0.348 0.000 0.721 102 K HN 0.433 nan 8.250 nan 0.000 0.447 103 Y N 1.038 121.056 120.300 -0.470 0.000 2.293 103 Y HA -0.087 4.463 4.550 -0.001 0.000 0.291 103 Y C 1.897 177.691 175.900 -0.177 0.000 1.137 103 Y CA 0.475 58.399 58.100 -0.294 0.000 1.202 103 Y CB -0.574 37.898 38.460 0.020 0.000 0.990 103 Y HN -0.006 nan 8.280 nan 0.000 0.537 104 L N -0.428 120.793 121.223 -0.003 0.000 2.131 104 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 104 L C 2.036 178.898 176.870 -0.012 0.000 1.092 104 L CA 1.418 56.269 54.840 0.019 0.000 0.759 104 L CB -0.478 41.528 42.059 -0.090 0.000 0.903 104 L HN 0.230 nan 8.230 nan 0.000 0.435 105 E N -0.325 119.782 120.200 -0.155 0.000 2.107 105 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 105 E C 2.098 178.691 176.600 -0.011 0.000 0.982 105 E CA 0.891 57.225 56.400 -0.109 0.000 0.809 105 E CB -0.059 29.538 29.700 -0.171 0.000 0.756 105 E HN 0.320 nan 8.360 nan 0.000 0.459 106 F N 0.824 120.724 119.950 -0.083 0.000 2.171 106 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 106 F C 2.208 177.964 175.800 -0.074 0.000 1.090 106 F CA 0.470 58.331 58.000 -0.232 0.000 1.293 106 F CB -0.648 37.999 39.000 -0.588 0.000 1.013 106 F HN 0.016 nan 8.300 nan 0.000 0.486 107 I N -0.832 119.838 120.570 0.166 0.000 2.315 107 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 107 I C 2.277 178.458 176.117 0.107 0.000 1.117 107 I CA 0.949 62.321 61.300 0.120 0.000 1.404 107 I CB -0.203 37.876 38.000 0.132 0.000 1.071 107 I HN 0.005 nan 8.210 nan 0.000 0.419 108 S N 0.804 116.574 115.700 0.116 0.000 2.370 108 S HA -0.261 4.209 4.470 -0.001 0.000 0.226 108 S C 1.708 176.375 174.600 0.112 0.000 1.033 108 S CA 1.914 60.180 58.200 0.110 0.000 1.011 108 S CB -0.390 62.878 63.200 0.114 0.000 0.852 108 S HN 0.673 nan 8.310 nan 0.000 0.457 109 E N 1.714 121.991 120.200 0.129 0.000 2.152 109 E HA 0.018 4.368 4.350 -0.001 0.000 0.192 109 E C 2.076 178.742 176.600 0.109 0.000 0.983 109 E CA 0.920 57.399 56.400 0.133 0.000 0.818 109 E CB -0.382 29.416 29.700 0.163 0.000 0.758 109 E HN 0.435 nan 8.360 nan 0.000 0.467 110 A N 1.602 124.478 122.820 0.095 0.000 1.933 110 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 110 A C 2.239 179.839 177.584 0.027 0.000 1.175 110 A CA 1.300 53.363 52.037 0.045 0.000 0.628 110 A CB -0.646 18.366 19.000 0.019 0.000 0.814 110 A HN 0.300 nan 8.150 nan 0.000 0.444 111 I N 0.115 120.715 120.570 0.050 0.000 2.127 111 I HA -0.256 3.914 4.170 -0.001 0.000 0.241 111 I C 2.194 178.330 176.117 0.031 0.000 1.075 111 I CA 1.043 62.375 61.300 0.054 0.000 1.334 111 I CB -0.292 37.766 38.000 0.096 0.000 1.040 111 I HN 0.248 nan 8.210 nan 0.000 0.405 112 I N 0.520 121.136 120.570 0.078 0.000 2.163 112 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 112 I C 2.557 178.710 176.117 0.060 0.000 1.085 112 I CA 1.782 63.151 61.300 0.114 0.000 1.347 112 I CB -1.535 36.596 38.000 0.218 0.000 1.044 112 I HN 0.405 nan 8.210 nan 0.000 0.408 113 Q N 0.150 119.983 119.800 0.055 0.000 2.084 113 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 113 Q C 2.457 178.437 176.000 -0.033 0.000 0.978 113 Q CA 1.444 57.264 55.803 0.027 0.000 0.844 113 Q CB -0.195 28.555 28.738 0.019 0.000 0.898 113 Q HN 0.362 nan 8.270 nan 0.000 0.426 114 V N 1.007 120.888 119.914 -0.056 0.000 2.358 114 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 114 V C 2.165 178.171 176.094 -0.146 0.000 1.047 114 V CA 1.439 63.680 62.300 -0.098 0.000 1.035 114 V CB -0.487 31.293 31.823 -0.073 0.000 0.658 114 V HN 0.357 nan 8.190 nan 0.000 0.452 115 L N -0.259 120.838 121.223 -0.210 0.000 2.046 115 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 115 L C 2.672 179.316 176.870 -0.377 0.000 1.077 115 L CA 1.894 56.504 54.840 -0.383 0.000 0.747 115 L CB -0.542 40.980 42.059 -0.894 0.000 0.896 115 L HN 0.394 nan 8.230 nan 0.000 0.432 116 Q N 0.195 119.852 119.800 -0.239 0.000 2.050 116 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 116 Q C 2.198 178.201 176.000 0.003 0.000 0.980 116 Q CA 2.421 58.285 55.803 0.102 0.000 0.840 116 Q CB -0.153 28.716 28.738 0.219 0.000 0.898 116 Q HN 0.396 nan 8.270 nan 0.000 0.424 117 S N 0.234 115.893 115.700 -0.069 0.000 2.382 117 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 117 S C 1.732 176.225 174.600 -0.178 0.000 1.027 117 S CA 1.463 59.604 58.200 -0.099 0.000 0.991 117 S CB -0.175 62.955 63.200 -0.117 0.000 0.823 117 S HN 0.378 nan 8.310 nan 0.000 0.469 118 K N 0.064 120.273 120.400 -0.320 0.000 2.211 118 K HA 0.080 4.399 4.320 -0.001 0.000 0.201 118 K C 0.218 176.394 176.600 -0.707 0.000 1.052 118 K CA 0.709 56.658 56.287 -0.564 0.000 0.973 118 K CB 0.123 32.151 32.500 -0.787 0.000 0.766 118 K HN 0.412 nan 8.250 nan 0.000 0.466 119 H N 0.060 119.120 119.070 -0.018 0.000 2.551 119 H HA 0.165 4.721 4.556 -0.001 0.000 0.238 119 H C -2.100 173.282 175.328 0.089 0.000 1.345 119 H CA -1.774 54.288 56.048 0.024 0.000 1.105 119 H CB 0.611 30.378 29.762 0.010 0.000 1.805 119 H HN 0.087 nan 8.280 nan 0.000 0.553 120 P HA -0.135 nan 4.420 nan 0.000 0.215 120 P C 1.850 179.235 177.300 0.142 0.000 1.153 120 P CA 1.367 64.552 63.100 0.142 0.000 0.853 120 P CB 0.001 31.745 31.700 0.072 0.000 0.788 121 G N 0.011 108.879 108.800 0.113 0.000 2.432 121 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.219 121 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.219 121 G C 1.201 176.171 174.900 0.117 0.000 1.135 121 G CA 0.677 45.833 45.100 0.092 0.000 0.767 121 G HN 0.239 nan 8.290 nan 0.000 0.550 122 D N -0.938 119.564 120.400 0.169 0.000 2.349 122 D HA 0.078 4.717 4.640 -0.001 0.000 0.214 122 D C -0.295 176.165 176.300 0.267 0.000 1.063 122 D CA -0.194 53.907 54.000 0.167 0.000 0.847 122 D CB 0.411 41.286 40.800 0.126 0.000 0.933 122 D HN 0.263 nan 8.370 nan 0.000 0.513 123 F N 1.850 121.844 119.950 0.073 0.000 2.438 123 F HA 0.413 4.940 4.527 -0.001 0.000 0.315 123 F C 0.786 176.612 175.800 0.043 0.000 1.258 123 F CA -0.882 57.158 58.000 0.066 0.000 1.180 123 F CB 0.301 39.361 39.000 0.099 0.000 1.412 123 F HN -0.258 nan 8.300 nan 0.000 0.544 124 G N 0.849 109.607 108.800 -0.069 0.000 2.570 124 G HA2 0.350 4.309 3.960 -0.001 0.000 0.276 124 G HA3 0.350 4.309 3.960 -0.001 0.000 0.276 124 G C 1.058 175.823 174.900 -0.225 0.000 1.346 124 G CA -0.059 44.977 45.100 -0.106 0.000 1.034 124 G HN 0.614 nan 8.290 nan 0.000 0.512 125 A N -0.582 122.150 122.820 -0.146 0.000 1.892 125 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 125 A C 2.066 179.549 177.584 -0.168 0.000 1.188 125 A CA 2.458 54.407 52.037 -0.148 0.000 0.631 125 A CB -0.644 18.305 19.000 -0.086 0.000 0.822 125 A HN 0.553 nan 8.150 nan 0.000 0.447 126 D N -0.307 120.015 120.400 -0.130 0.000 2.084 126 D HA -0.053 4.587 4.640 -0.001 0.000 0.194 126 D C 2.310 178.527 176.300 -0.139 0.000 0.990 126 D CA 1.712 55.645 54.000 -0.111 0.000 0.826 126 D CB -0.498 40.262 40.800 -0.067 0.000 0.971 126 D HN 0.409 nan 8.370 nan 0.000 0.453 127 A N 0.600 123.321 122.820 -0.165 0.000 1.933 127 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 127 A C 2.133 179.504 177.584 -0.356 0.000 1.175 127 A CA 1.517 53.464 52.037 -0.150 0.000 0.628 127 A CB -0.617 18.358 19.000 -0.042 0.000 0.814 127 A HN 0.235 nan 8.150 nan 0.000 0.444 128 Q N -0.788 118.599 119.800 -0.689 0.000 2.061 128 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 128 Q C 2.233 178.091 176.000 -0.237 0.000 0.984 128 Q CA 1.478 56.866 55.803 -0.692 0.000 0.846 128 Q CB -0.478 27.934 28.738 -0.543 0.000 0.902 128 Q HN 0.684 nan 8.270 nan 0.000 0.421 129 G N 0.327 109.012 108.800 -0.190 0.000 2.402 129 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 129 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 129 G C 1.469 176.307 174.900 -0.104 0.000 1.162 129 G CA 0.798 45.829 45.100 -0.114 0.000 0.777 129 G HN 0.422 nan 8.290 nan 0.000 0.539 130 A N 0.375 123.128 122.820 -0.112 0.000 1.877 130 A HA -0.003 4.317 4.320 -0.001 0.000 0.216 130 A C 2.326 179.848 177.584 -0.103 0.000 1.186 130 A CA 2.242 54.200 52.037 -0.131 0.000 0.620 130 A CB -0.391 18.545 19.000 -0.106 0.000 0.822 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 M N 0.295 119.897 119.600 0.004 0.000 2.117 131 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 131 M C 2.312 178.646 176.300 0.057 0.000 1.065 131 M CA 2.276 57.634 55.300 0.097 0.000 1.114 131 M CB -0.513 32.291 32.600 0.339 0.000 1.361 131 M HN 0.466 nan 8.290 nan 0.000 0.408 132 S N -0.477 115.249 115.700 0.044 0.000 2.383 132 S HA -0.155 4.314 4.470 -0.001 0.000 0.227 132 S C 2.007 176.599 174.600 -0.013 0.000 1.026 132 S CA 1.514 59.734 58.200 0.033 0.000 0.981 132 S CB -0.297 62.921 63.200 0.031 0.000 0.818 132 S HN 0.608 nan 8.310 nan 0.000 0.472 133 K N 0.755 121.114 120.400 -0.069 0.000 2.097 133 K HA 0.064 4.383 4.320 -0.001 0.000 0.206 133 K C 2.406 178.934 176.600 -0.119 0.000 1.049 133 K CA 1.126 57.352 56.287 -0.102 0.000 0.933 133 K CB -0.402 31.992 32.500 -0.176 0.000 0.717 133 K HN 0.497 nan 8.250 nan 0.000 0.442 134 A N 1.076 123.796 122.820 -0.167 0.000 1.898 134 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 134 A C 2.040 179.638 177.584 0.024 0.000 1.181 134 A CA 1.150 53.099 52.037 -0.146 0.000 0.620 134 A CB -0.532 18.343 19.000 -0.208 0.000 0.819 134 A HN 0.157 nan 8.150 nan 0.000 0.442 135 L N -0.868 120.376 121.223 0.035 0.000 2.141 135 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 135 L C 2.585 179.546 176.870 0.151 0.000 1.094 135 L CA 1.663 56.569 54.840 0.110 0.000 0.763 135 L CB -0.457 41.654 42.059 0.087 0.000 0.908 135 L HN 0.583 nan 8.230 nan 0.000 0.437 136 E N 0.611 120.851 120.200 0.067 0.000 2.072 136 E HA -0.261 4.088 4.350 -0.001 0.000 0.191 136 E C 2.200 178.817 176.600 0.028 0.000 0.985 136 E CA 1.006 57.425 56.400 0.032 0.000 0.801 136 E CB 0.002 29.703 29.700 0.003 0.000 0.750 136 E HN 0.286 nan 8.360 nan 0.000 0.452 137 L N 0.659 121.916 121.223 0.057 0.000 2.012 137 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 137 L C 2.117 179.053 176.870 0.109 0.000 1.073 137 L CA 1.932 56.829 54.840 0.094 0.000 0.748 137 L CB -0.962 41.187 42.059 0.150 0.000 0.891 137 L HN 0.297 nan 8.230 nan 0.000 0.431 138 F N 0.811 120.754 119.950 -0.012 0.000 2.069 138 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 138 F C 2.497 178.224 175.800 -0.122 0.000 1.113 138 F CA 2.064 59.992 58.000 -0.120 0.000 1.214 138 F CB -0.410 38.502 39.000 -0.148 0.000 0.978 138 F HN 0.069 nan 8.300 nan 0.000 0.474 139 R N 0.461 120.775 120.500 -0.310 0.000 2.081 139 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 139 R C 1.949 178.035 176.300 -0.357 0.000 1.131 139 R CA 1.910 57.748 56.100 -0.437 0.000 0.960 139 R CB -1.084 29.089 30.300 -0.211 0.000 0.856 139 R HN 0.491 nan 8.270 nan 0.000 0.436 140 N N 0.513 119.093 118.700 -0.200 0.000 2.120 140 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 140 N C 1.133 176.558 175.510 -0.142 0.000 1.024 140 N CA 1.173 54.142 53.050 -0.136 0.000 0.852 140 N CB -0.081 38.369 38.487 -0.062 0.000 1.003 140 N HN 0.150 nan 8.380 nan 0.000 0.424 141 D N 0.537 120.858 120.400 -0.131 0.000 2.144 141 D HA -0.081 4.559 4.640 -0.001 0.000 0.200 141 D C 2.014 178.200 176.300 -0.189 0.000 0.978 141 D CA 0.844 54.795 54.000 -0.082 0.000 0.833 141 D CB -0.072 40.767 40.800 0.064 0.000 0.961 141 D HN 0.213 nan 8.370 nan 0.000 0.470 142 M N 0.561 119.918 119.600 -0.405 0.000 2.067 142 M HA -0.096 4.384 4.480 -0.001 0.000 0.260 142 M C 2.384 178.434 176.300 -0.417 0.000 1.069 142 M CA 1.059 56.076 55.300 -0.471 0.000 1.117 142 M CB -1.088 31.048 32.600 -0.773 0.000 1.334 142 M HN -0.011 nan 8.290 nan 0.000 0.407 143 A N 0.310 122.865 122.820 -0.441 0.000 1.948 143 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 143 A C 2.410 179.945 177.584 -0.082 0.000 1.177 143 A CA 2.415 54.265 52.037 -0.310 0.000 0.636 143 A CB -0.937 17.923 19.000 -0.234 0.000 0.815 143 A HN 0.535 nan 8.150 nan 0.000 0.449 144 A N -0.646 122.136 122.820 -0.063 0.000 1.898 144 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 144 A C 2.118 179.738 177.584 0.059 0.000 1.181 144 A CA 1.621 53.660 52.037 0.004 0.000 0.620 144 A CB -0.332 18.668 19.000 -0.000 0.000 0.819 144 A HN 0.383 nan 8.150 nan 0.000 0.442 145 K N -1.135 119.308 120.400 0.073 0.000 2.097 145 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 145 K C 1.828 178.579 176.600 0.251 0.000 1.049 145 K CA 1.229 57.600 56.287 0.139 0.000 0.933 145 K CB -0.514 32.065 32.500 0.132 0.000 0.717 145 K HN 0.581 nan 8.250 nan 0.000 0.442 146 Y N 1.857 122.175 120.300 0.031 0.000 2.097 146 Y HA -0.196 4.354 4.550 -0.001 0.000 0.282 146 Y C 2.297 178.279 175.900 0.136 0.000 1.152 146 Y CA 1.242 59.400 58.100 0.097 0.000 1.136 146 Y CB -0.416 38.065 38.460 0.034 0.000 0.975 146 Y HN 0.037 nan 8.280 nan 0.000 0.498 147 K N -0.140 120.400 120.400 0.234 0.000 2.103 147 K HA -0.249 4.071 4.320 -0.001 0.000 0.207 147 K C 2.101 178.743 176.600 0.070 0.000 1.048 147 K CA 1.728 58.087 56.287 0.121 0.000 0.930 147 K CB -0.213 32.330 32.500 0.072 0.000 0.716 147 K HN 0.399 nan 8.250 nan 0.000 0.444 148 E N 1.229 121.478 120.200 0.083 0.000 2.072 148 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 148 E C 1.680 178.301 176.600 0.035 0.000 0.985 148 E CA 0.714 57.144 56.400 0.049 0.000 0.801 148 E CB 0.037 29.772 29.700 0.058 0.000 0.750 148 E HN 0.219 nan 8.360 nan 0.000 0.452 149 L N -0.202 121.072 121.223 0.086 0.000 2.622 149 L HA 0.092 4.431 4.340 -0.001 0.000 0.233 149 L C 1.373 178.124 176.870 -0.198 0.000 1.156 149 L CA 0.555 55.434 54.840 0.065 0.000 0.866 149 L CB -0.275 41.950 42.059 0.277 0.000 0.980 149 L HN 0.479 nan 8.230 nan 0.000 0.448 150 G N -0.593 108.091 108.800 -0.193 0.000 2.132 150 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.228 150 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.228 150 G C -0.044 174.616 174.900 -0.400 0.000 1.000 150 G CA -0.290 44.623 45.100 -0.312 0.000 0.693 150 G HN 0.206 nan 8.290 nan 0.000 0.515 151 F N 0.000 119.927 119.950 -0.039 0.000 2.286 151 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 151 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 151 F CB 0.000 38.901 39.000 -0.164 0.000 1.145 151 F HN 0.000 nan 8.300 nan 0.000 0.574