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 1rob_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.924 122.136 120.200 0.020 0.000 2.465 2 E HA -0.007 4.343 4.350 0.000 0.000 0.260 2 E C -0.418 176.200 176.600 0.030 0.000 0.980 2 E CA 0.272 56.687 56.400 0.025 0.000 0.927 2 E CB 0.607 30.322 29.700 0.025 0.000 0.934 2 E HN 0.531 nan 8.360 nan 0.000 0.459 3 T N 1.311 115.886 114.554 0.035 0.000 2.899 3 T HA 0.307 4.657 4.350 0.000 0.000 0.295 3 T C 1.149 175.883 174.700 0.057 0.000 1.033 3 T CA -0.191 61.934 62.100 0.041 0.000 1.084 3 T CB 1.637 70.527 68.868 0.037 0.000 0.979 3 T HN 0.488 nan 8.240 nan 0.000 0.532 4 A N 2.046 124.901 122.820 0.059 0.000 1.933 4 A HA 0.183 4.503 4.320 0.000 0.000 0.218 4 A C 2.600 180.253 177.584 0.114 0.000 1.175 4 A CA 1.695 53.782 52.037 0.084 0.000 0.628 4 A CB -1.396 17.643 19.000 0.066 0.000 0.814 4 A HN 1.246 nan 8.150 nan 0.000 0.444 5 A N -0.410 122.456 122.820 0.076 0.000 1.929 5 A HA 0.298 4.619 4.320 0.000 0.000 0.216 5 A C 2.445 180.107 177.584 0.130 0.000 1.176 5 A CA 1.660 53.743 52.037 0.078 0.000 0.628 5 A CB -0.812 18.201 19.000 0.022 0.000 0.816 5 A HN 0.948 nan 8.150 nan 0.000 0.444 6 A N -0.317 122.562 122.820 0.098 0.000 1.930 6 A HA -0.102 4.218 4.320 0.000 0.000 0.217 6 A C 2.148 179.792 177.584 0.099 0.000 1.175 6 A CA 1.710 53.801 52.037 0.090 0.000 0.627 6 A CB -0.389 18.646 19.000 0.057 0.000 0.815 6 A HN 0.417 nan 8.150 nan 0.000 0.443 7 K N -1.283 119.178 120.400 0.100 0.000 2.057 7 K HA -0.157 4.164 4.320 0.000 0.000 0.207 7 K C 1.805 178.470 176.600 0.108 0.000 1.049 7 K CA 1.600 57.934 56.287 0.078 0.000 0.931 7 K CB -0.353 32.199 32.500 0.087 0.000 0.714 7 K HN 0.461 nan 8.250 nan 0.000 0.440 8 F N 2.346 122.338 119.950 0.071 0.000 2.126 8 F HA -0.199 4.329 4.527 0.001 0.000 0.299 8 F C 1.959 177.827 175.800 0.114 0.000 1.096 8 F CA 1.678 59.776 58.000 0.162 0.000 1.255 8 F CB 0.054 39.138 39.000 0.141 0.000 0.997 8 F HN 0.140 nan 8.300 nan 0.000 0.479 9 E N -0.170 120.181 120.200 0.252 0.000 2.051 9 E HA -0.260 4.090 4.350 0.000 0.000 0.192 9 E C 2.318 178.921 176.600 0.004 0.000 0.991 9 E CA 1.223 57.706 56.400 0.139 0.000 0.799 9 E CB -0.283 29.512 29.700 0.157 0.000 0.748 9 E HN 0.379 nan 8.360 nan 0.000 0.449 10 R N 0.980 121.474 120.500 -0.010 0.000 2.073 10 R HA -0.175 4.166 4.340 0.000 0.000 0.234 10 R C 2.185 178.412 176.300 -0.121 0.000 1.134 10 R CA 1.649 57.725 56.100 -0.040 0.000 0.952 10 R CB 0.058 30.339 30.300 -0.031 0.000 0.850 10 R HN 0.183 nan 8.270 nan 0.000 0.433 11 Q N -1.539 118.070 119.800 -0.319 0.000 2.245 11 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 11 Q C 1.016 176.418 176.000 -0.997 0.000 0.955 11 Q CA 0.870 56.282 55.803 -0.652 0.000 0.870 11 Q CB 0.415 28.595 28.738 -0.931 0.000 0.945 11 Q HN 0.604 nan 8.270 nan 0.000 0.461 12 H N -2.102 116.629 119.070 -0.565 0.000 3.440 12 H HA 0.254 4.811 4.556 0.001 0.000 0.259 12 H C 0.049 175.183 175.328 -0.324 0.000 1.120 12 H CA 0.002 55.617 56.048 -0.722 0.000 1.191 12 H CB 0.996 30.099 29.762 -1.099 0.000 1.537 12 H HN 0.081 nan 8.280 nan 0.000 0.547 13 M N 1.676 121.263 119.600 -0.021 0.000 2.149 13 M HA 0.205 4.685 4.480 0.000 0.000 0.342 13 M C -0.629 175.743 176.300 0.119 0.000 1.068 13 M CA -0.383 54.957 55.300 0.067 0.000 0.991 13 M CB 1.560 34.220 32.600 0.100 0.000 1.596 13 M HN -0.044 nan 8.290 nan 0.000 0.439 14 D N 1.441 121.894 120.400 0.087 0.000 2.378 14 D HA 0.325 4.965 4.640 0.000 0.000 0.265 14 D C 0.219 176.607 176.300 0.146 0.000 1.229 14 D CA -0.008 54.059 54.000 0.112 0.000 0.914 14 D CB 0.943 41.825 40.800 0.136 0.000 1.140 14 D HN 0.425 nan 8.370 nan 0.000 0.516 15 S N 0.449 116.217 115.700 0.114 0.000 2.515 15 S HA -0.103 4.367 4.470 0.000 0.000 0.231 15 S C 1.844 176.505 174.600 0.102 0.000 0.987 15 S CA 0.866 59.130 58.200 0.108 0.000 0.936 15 S CB 0.117 63.365 63.200 0.081 0.000 0.766 15 S HN 0.575 nan 8.310 nan 0.000 0.528 16 S N 1.163 116.924 115.700 0.102 0.000 2.527 16 S HA 0.024 4.494 4.470 0.000 0.000 0.222 16 S C 0.831 175.471 174.600 0.066 0.000 0.985 16 S CA 0.462 58.705 58.200 0.071 0.000 0.921 16 S CB -0.201 63.032 63.200 0.054 0.000 0.772 16 S HN 0.495 nan 8.310 nan 0.000 0.529 17 T N -1.770 112.843 114.554 0.099 0.000 2.893 17 T HA 0.599 4.949 4.350 0.000 0.000 0.291 17 T C 0.552 175.227 174.700 -0.042 0.000 1.028 17 T CA -0.406 61.702 62.100 0.013 0.000 0.995 17 T CB 1.812 70.665 68.868 -0.026 0.000 1.051 17 T HN -0.047 nan 8.240 nan 0.000 0.470 18 S N 1.319 116.936 115.700 -0.138 0.000 2.414 18 S HA 0.508 4.978 4.470 0.000 0.000 0.227 18 S C 0.955 175.342 174.600 -0.354 0.000 1.022 18 S CA 0.384 58.497 58.200 -0.146 0.000 0.958 18 S CB -0.272 62.869 63.200 -0.098 0.000 0.797 18 S HN 1.287 nan 8.310 nan 0.000 0.493 19 A N 0.144 122.582 122.820 -0.638 0.000 2.566 19 A HA 0.748 5.068 4.320 0.000 0.000 0.290 19 A C -1.227 175.851 177.584 -0.843 0.000 1.071 19 A CA -0.431 51.124 52.037 -0.803 0.000 0.658 19 A CB 0.206 18.983 19.000 -0.372 0.000 1.285 19 A HN 0.401 nan 8.150 nan 0.000 0.427 20 A N 0.416 122.757 122.820 -0.799 0.000 2.401 20 A HA 0.536 4.856 4.320 0.000 0.000 0.259 20 A C 1.200 178.569 177.584 -0.358 0.000 1.103 20 A CA 0.410 51.923 52.037 -0.874 0.000 0.789 20 A CB -0.149 18.451 19.000 -0.666 0.000 1.035 20 A HN 1.846 nan 8.150 nan 0.000 0.491 21 S N 1.071 116.656 115.700 -0.191 0.000 2.425 21 S HA 0.180 4.651 4.470 0.000 0.000 0.225 21 S C 0.822 175.400 174.600 -0.036 0.000 1.024 21 S CA 0.586 58.736 58.200 -0.084 0.000 0.951 21 S CB -0.456 62.728 63.200 -0.028 0.000 0.796 21 S HN 1.714 nan 8.310 nan 0.000 0.498 22 S N 0.456 116.161 115.700 0.008 0.000 2.643 22 S HA 0.475 4.945 4.470 0.000 0.000 0.270 22 S C 0.672 175.306 174.600 0.057 0.000 1.166 22 S CA -0.104 58.110 58.200 0.024 0.000 0.815 22 S CB 0.978 64.195 63.200 0.028 0.000 1.139 22 S HN 0.311 nan 8.310 nan 0.000 0.472 23 S N 0.621 116.349 115.700 0.046 0.000 2.442 23 S HA -0.142 4.328 4.470 0.000 0.000 0.236 23 S C 1.034 175.682 174.600 0.080 0.000 1.007 23 S CA 1.489 59.724 58.200 0.059 0.000 0.965 23 S CB -1.124 62.101 63.200 0.041 0.000 0.773 23 S HN 0.741 nan 8.310 nan 0.000 0.504 24 N N -0.183 118.560 118.700 0.071 0.000 2.494 24 N HA 0.059 4.799 4.740 0.000 0.000 0.182 24 N C 1.266 176.814 175.510 0.063 0.000 1.076 24 N CA 0.552 53.637 53.050 0.058 0.000 0.908 24 N CB -0.266 38.237 38.487 0.026 0.000 0.967 24 N HN 0.526 nan 8.380 nan 0.000 0.449 25 Y N 1.204 121.487 120.300 -0.029 0.000 2.069 25 Y HA -0.392 4.159 4.550 0.002 0.000 0.278 25 Y C 2.215 178.055 175.900 -0.100 0.000 1.175 25 Y CA 1.524 59.580 58.100 -0.074 0.000 1.134 25 Y CB -0.532 37.886 38.460 -0.069 0.000 0.965 25 Y HN 0.113 nan 8.280 nan 0.000 0.498 26 c N 0.618 119.239 118.600 0.035 0.000 2.432 26 c HA -0.190 4.380 4.570 0.000 0.000 0.277 26 c C 2.467 176.485 174.090 -0.119 0.000 1.249 26 c CA 1.535 57.832 56.329 -0.052 0.000 1.725 26 c CB -1.675 40.912 42.510 0.129 0.000 2.028 26 c HN 0.674 nan 8.230 nan 0.000 0.477 27 N N 0.241 118.965 118.700 0.040 0.000 2.094 27 N HA -0.243 4.497 4.740 0.000 0.000 0.191 27 N C 1.791 177.268 175.510 -0.056 0.000 1.023 27 N CA 1.475 54.569 53.050 0.074 0.000 0.857 27 N CB -0.203 38.332 38.487 0.081 0.000 1.013 27 N HN 0.655 nan 8.380 nan 0.000 0.426 28 Q N -0.516 119.193 119.800 -0.151 0.000 2.163 28 Q HA 0.094 4.434 4.340 0.000 0.000 0.198 28 Q C 1.885 177.719 176.000 -0.277 0.000 0.954 28 Q CA 0.786 56.481 55.803 -0.180 0.000 0.851 28 Q CB 0.199 28.828 28.738 -0.183 0.000 0.928 28 Q HN 0.329 nan 8.270 nan 0.000 0.459 29 M N -0.306 119.006 119.600 -0.478 0.000 2.156 29 M HA -0.044 4.436 4.480 0.000 0.000 0.264 29 M C 1.964 178.098 176.300 -0.278 0.000 1.067 29 M CA 1.269 56.210 55.300 -0.599 0.000 1.131 29 M CB -0.527 31.278 32.600 -1.326 0.000 1.368 29 M HN 0.315 nan 8.290 nan 0.000 0.416 30 M N -0.051 119.413 119.600 -0.227 0.000 2.149 30 M HA -0.198 4.283 4.480 0.000 0.000 0.261 30 M C 2.035 178.286 176.300 -0.082 0.000 1.064 30 M CA 1.394 56.602 55.300 -0.154 0.000 1.102 30 M CB -1.237 31.119 32.600 -0.406 0.000 1.369 30 M HN 0.250 nan 8.290 nan 0.000 0.408 31 K N 0.601 120.952 120.400 -0.082 0.000 2.076 31 K HA -0.070 4.250 4.320 0.000 0.000 0.204 31 K C 2.049 178.618 176.600 -0.052 0.000 1.051 31 K CA 1.766 58.029 56.287 -0.040 0.000 0.949 31 K CB -0.060 32.420 32.500 -0.033 0.000 0.726 31 K HN 0.375 nan 8.250 nan 0.000 0.443 32 S N 0.477 116.124 115.700 -0.089 0.000 2.428 32 S HA 0.002 4.472 4.470 0.000 0.000 0.230 32 S C 1.718 176.281 174.600 -0.062 0.000 1.014 32 S CA 0.253 58.405 58.200 -0.081 0.000 0.957 32 S CB -0.094 63.043 63.200 -0.105 0.000 0.784 32 S HN 0.202 nan 8.310 nan 0.000 0.499 33 R N 1.500 121.965 120.500 -0.058 0.000 2.299 33 R HA 0.238 4.578 4.340 0.000 0.000 0.197 33 R C 0.224 176.508 176.300 -0.027 0.000 0.971 33 R CA 0.178 56.261 56.100 -0.028 0.000 1.030 33 R CB -1.099 29.211 30.300 0.017 0.000 0.932 33 R HN 0.497 nan 8.270 nan 0.000 0.477 34 N N 0.195 118.882 118.700 -0.022 0.000 2.882 34 N HA -0.156 4.584 4.740 0.000 0.000 0.249 34 N C 0.568 176.076 175.510 -0.004 0.000 1.079 34 N CA 0.428 53.474 53.050 -0.007 0.000 0.800 34 N CB -1.244 37.240 38.487 -0.005 0.000 1.124 34 N HN 0.236 nan 8.380 nan 0.000 0.557 35 L N -0.107 121.104 121.223 -0.019 0.000 2.465 35 L HA -0.036 4.304 4.340 0.000 0.000 0.224 35 L C 1.817 178.708 176.870 0.034 0.000 1.145 35 L CA 1.903 56.725 54.840 -0.029 0.000 0.834 35 L CB -0.420 41.585 42.059 -0.089 0.000 0.944 35 L HN 0.329 nan 8.230 nan 0.000 0.451 36 T N -5.793 108.807 114.554 0.078 0.000 3.228 36 T HA 0.110 4.460 4.350 0.000 0.000 0.278 36 T C 1.415 176.242 174.700 0.212 0.000 1.014 36 T CA -0.495 61.708 62.100 0.171 0.000 0.904 36 T CB 0.402 69.381 68.868 0.185 0.000 1.110 36 T HN -0.015 nan 8.240 nan 0.000 0.541 37 K N 1.615 122.094 120.400 0.132 0.000 2.001 37 K HA -0.142 4.179 4.320 0.000 0.000 0.214 37 K C 0.961 177.664 176.600 0.171 0.000 1.050 37 K CA 2.026 58.388 56.287 0.125 0.000 0.934 37 K CB -0.079 32.458 32.500 0.062 0.000 0.718 37 K HN 0.396 nan 8.250 nan 0.000 0.443 38 D N -0.628 119.824 120.400 0.087 0.000 2.423 38 D HA 0.049 4.689 4.640 0.000 0.000 0.208 38 D C 0.134 176.258 176.300 -0.294 0.000 1.068 38 D CA 0.248 54.225 54.000 -0.037 0.000 0.860 38 D CB 0.710 41.481 40.800 -0.048 0.000 0.992 38 D HN 0.292 nan 8.370 nan 0.000 0.504 39 R N -1.676 118.732 120.500 -0.154 0.000 2.780 39 R HA 0.402 4.742 4.340 0.000 0.000 0.280 39 R C -1.336 175.038 176.300 0.122 0.000 1.016 39 R CA -0.747 55.198 56.100 -0.258 0.000 0.854 39 R CB 0.239 30.415 30.300 -0.207 0.000 1.293 39 R HN -0.215 nan 8.270 nan 0.000 0.483 40 c N 1.810 120.519 118.600 0.181 0.000 2.520 40 c HA 0.248 4.818 4.570 0.000 0.000 0.369 40 c C 0.468 174.668 174.090 0.183 0.000 1.244 40 c CA -0.267 56.200 56.329 0.230 0.000 1.677 40 c CB -0.920 41.680 42.510 0.150 0.000 2.324 40 c HN 0.626 nan 8.230 nan 0.000 0.557 41 K N 5.521 126.039 120.400 0.196 0.000 2.472 41 K HA 0.037 4.358 4.320 0.000 0.000 0.280 41 K C -1.273 175.462 176.600 0.225 0.000 1.028 41 K CA -0.496 55.876 56.287 0.140 0.000 1.045 41 K CB 0.794 33.329 32.500 0.058 0.000 0.902 41 K HN 0.423 nan 8.250 nan 0.000 0.478 42 P HA 0.038 nan 4.420 nan 0.000 0.238 42 P C -0.513 176.911 177.300 0.205 0.000 1.183 42 P CA 0.194 63.404 63.100 0.183 0.000 0.813 42 P CB 0.551 32.307 31.700 0.094 0.000 0.944 43 V N 0.448 120.440 119.914 0.130 0.000 2.760 43 V HA 0.525 4.645 4.120 0.000 0.000 0.309 43 V C -0.865 175.222 176.094 -0.012 0.000 1.077 43 V CA -0.565 61.781 62.300 0.077 0.000 0.910 43 V CB 1.960 33.824 31.823 0.068 0.000 1.008 43 V HN -0.036 nan 8.190 nan 0.000 0.424 44 N N 1.194 119.837 118.700 -0.094 0.000 2.493 44 N HA 0.495 5.235 4.740 0.000 0.000 0.279 44 N C -1.135 174.150 175.510 -0.375 0.000 1.082 44 N CA -0.255 52.633 53.050 -0.270 0.000 0.963 44 N CB 2.232 40.475 38.487 -0.407 0.000 1.627 44 N HN 0.654 nan 8.380 nan 0.000 0.499 45 T N 3.014 117.245 114.554 -0.538 0.000 2.767 45 T HA 0.475 4.826 4.350 0.000 0.000 0.284 45 T C -0.679 173.586 174.700 -0.725 0.000 0.973 45 T CA -0.063 61.639 62.100 -0.662 0.000 0.996 45 T CB 0.065 68.227 68.868 -1.176 0.000 0.927 45 T HN 0.233 nan 8.240 nan 0.000 0.456 46 F N 1.908 121.690 119.950 -0.281 0.000 2.422 46 F HA 0.573 5.100 4.527 -0.001 0.000 0.333 46 F C 0.134 175.683 175.800 -0.418 0.000 1.095 46 F CA -0.912 56.912 58.000 -0.294 0.000 1.038 46 F CB 1.379 40.285 39.000 -0.158 0.000 1.156 46 F HN 0.181 nan 8.300 nan 0.000 0.483 47 V N 3.277 123.079 119.914 -0.187 0.000 2.495 47 V HA 0.262 4.382 4.120 0.000 0.000 0.298 47 V C -0.256 175.726 176.094 -0.187 0.000 1.031 47 V CA -0.815 61.396 62.300 -0.149 0.000 0.871 47 V CB 1.459 33.307 31.823 0.043 0.000 0.988 47 V HN 0.648 nan 8.190 nan 0.000 0.432 48 H N 3.929 123.047 119.070 0.080 0.000 2.499 48 H HA 0.462 5.018 4.556 0.000 0.000 0.262 48 H C -0.281 175.073 175.328 0.045 0.000 1.363 48 H CA -0.144 55.933 56.048 0.049 0.000 1.072 48 H CB 0.393 30.153 29.762 -0.004 0.000 1.602 48 H HN 0.641 nan 8.280 nan 0.000 0.526 49 E N 0.528 120.804 120.200 0.128 0.000 2.392 49 E HA 0.190 4.540 4.350 0.000 0.000 0.269 49 E C -0.097 176.557 176.600 0.090 0.000 0.924 49 E CA -0.823 55.638 56.400 0.100 0.000 0.784 49 E CB 2.170 31.924 29.700 0.090 0.000 1.292 49 E HN 0.284 nan 8.360 nan 0.000 0.447 50 S N 0.669 116.413 115.700 0.074 0.000 2.560 50 S HA -0.004 4.466 4.470 0.000 0.000 0.284 50 S C 1.212 175.855 174.600 0.073 0.000 1.327 50 S CA -0.525 57.715 58.200 0.066 0.000 1.055 50 S CB 0.508 63.739 63.200 0.051 0.000 0.868 50 S HN 0.539 nan 8.310 nan 0.000 0.506 51 L N 3.929 125.197 121.223 0.076 0.000 1.997 51 L HA -0.098 4.242 4.340 0.000 0.000 0.216 51 L C 2.746 179.647 176.870 0.053 0.000 1.074 51 L CA 2.647 57.535 54.840 0.080 0.000 0.763 51 L CB -1.658 40.449 42.059 0.079 0.000 0.890 51 L HN 1.000 nan 8.230 nan 0.000 0.434 52 A N -1.064 121.779 122.820 0.039 0.000 1.927 52 A HA -0.299 4.022 4.320 0.000 0.000 0.220 52 A C 2.048 179.644 177.584 0.019 0.000 1.185 52 A CA 2.271 54.322 52.037 0.023 0.000 0.639 52 A CB -0.953 18.061 19.000 0.023 0.000 0.820 52 A HN 0.563 nan 8.150 nan 0.000 0.451 53 D N -0.938 119.481 120.400 0.032 0.000 2.183 53 D HA -0.026 4.614 4.640 0.000 0.000 0.203 53 D C 1.966 178.281 176.300 0.025 0.000 0.969 53 D CA 1.136 55.156 54.000 0.032 0.000 0.842 53 D CB -0.079 40.748 40.800 0.047 0.000 0.957 53 D HN 0.250 nan 8.370 nan 0.000 0.484 54 V N 0.489 120.429 119.914 0.042 0.000 2.535 54 V HA -0.150 3.970 4.120 0.000 0.000 0.246 54 V C 2.275 178.344 176.094 -0.042 0.000 1.045 54 V CA 1.048 63.372 62.300 0.040 0.000 1.058 54 V CB -0.419 31.486 31.823 0.137 0.000 0.689 54 V HN 0.130 nan 8.190 nan 0.000 0.461 55 Q N 0.580 120.352 119.800 -0.047 0.000 2.135 55 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 55 Q C 2.361 178.289 176.000 -0.119 0.000 0.981 55 Q CA 1.850 57.588 55.803 -0.109 0.000 0.856 55 Q CB -0.481 28.214 28.738 -0.072 0.000 0.902 55 Q HN 0.659 nan 8.270 nan 0.000 0.425 56 A N 0.362 123.138 122.820 -0.075 0.000 2.076 56 A HA -0.128 4.192 4.320 0.000 0.000 0.220 56 A C 2.251 179.758 177.584 -0.128 0.000 1.160 56 A CA 1.072 53.066 52.037 -0.071 0.000 0.653 56 A CB -0.514 18.474 19.000 -0.020 0.000 0.801 56 A HN 0.228 nan 8.150 nan 0.000 0.455 57 V N -0.801 119.023 119.914 -0.149 0.000 2.490 57 V HA -0.317 3.803 4.120 0.000 0.000 0.250 57 V C 2.403 178.312 176.094 -0.307 0.000 1.061 57 V CA 1.834 64.024 62.300 -0.184 0.000 1.064 57 V CB -1.166 30.576 31.823 -0.135 0.000 0.670 57 V HN 0.728 nan 8.190 nan 0.000 0.461 58 c N 0.721 119.070 118.600 -0.419 0.000 2.413 58 c HA -0.072 4.499 4.570 0.000 0.000 0.292 58 c C 2.476 176.106 174.090 -0.768 0.000 1.435 58 c CA 1.234 57.109 56.329 -0.756 0.000 1.791 58 c CB -1.534 40.591 42.510 -0.642 0.000 1.784 58 c HN 0.732 nan 8.230 nan 0.000 0.548 59 S N -1.579 113.891 115.700 -0.384 0.000 2.664 59 S HA 0.247 4.718 4.470 0.000 0.000 0.245 59 S C 0.279 174.811 174.600 -0.114 0.000 1.019 59 S CA -0.431 57.655 58.200 -0.191 0.000 0.996 59 S CB 0.025 63.179 63.200 -0.076 0.000 0.878 59 S HN 0.701 nan 8.310 nan 0.000 0.493 60 Q N 1.045 120.715 119.800 -0.217 0.000 3.042 60 Q HA 0.443 4.783 4.340 0.000 0.000 0.201 60 Q C -0.576 175.285 176.000 -0.231 0.000 1.156 60 Q CA -0.789 54.719 55.803 -0.491 0.000 0.440 60 Q CB 0.115 28.280 28.738 -0.954 0.000 5.406 60 Q HN 0.173 nan 8.270 nan 0.000 0.316 61 K N 2.000 122.185 120.400 -0.358 0.000 2.310 61 K HA 0.073 4.393 4.320 0.000 0.000 0.290 61 K C -0.778 175.810 176.600 -0.021 0.000 1.077 61 K CA 0.240 56.490 56.287 -0.060 0.000 0.922 61 K CB -0.109 32.354 32.500 -0.063 0.000 1.057 61 K HN 0.396 nan 8.250 nan 0.000 0.479 62 N N 3.750 122.423 118.700 -0.045 0.000 2.470 62 N HA 0.258 4.998 4.740 0.000 0.000 0.268 62 N C -0.928 174.416 175.510 -0.276 0.000 1.136 62 N CA -0.422 52.397 53.050 -0.385 0.000 0.961 62 N CB 0.614 38.951 38.487 -0.251 0.000 1.067 62 N HN 0.366 nan 8.380 nan 0.000 0.468 63 V N 0.592 120.304 119.914 -0.337 0.000 3.049 63 V HA 0.753 4.873 4.120 0.000 0.000 0.309 63 V C -0.064 175.913 176.094 -0.195 0.000 1.148 63 V CA -1.205 60.975 62.300 -0.199 0.000 0.990 63 V CB 0.988 32.719 31.823 -0.153 0.000 1.039 63 V HN 0.726 nan 8.190 nan 0.000 0.430 64 A N 1.998 124.744 122.820 -0.124 0.000 2.540 64 A HA 0.425 4.745 4.320 0.000 0.000 0.239 64 A C 0.661 178.194 177.584 -0.086 0.000 1.061 64 A CA 0.179 52.158 52.037 -0.097 0.000 0.758 64 A CB -0.483 18.479 19.000 -0.064 0.000 0.991 64 A HN 1.348 nan 8.150 nan 0.000 0.502 65 c N 2.249 120.809 118.600 -0.068 0.000 2.703 65 c HA 0.098 4.669 4.570 0.000 0.000 0.411 65 c C 2.130 176.212 174.090 -0.014 0.000 1.290 65 c CA -0.380 55.932 56.329 -0.028 0.000 2.054 65 c CB -0.156 42.351 42.510 -0.006 0.000 2.732 65 c HN 1.062 nan 8.230 nan 0.000 0.650 66 K N 1.709 122.116 120.400 0.012 0.000 2.127 66 K HA -0.206 4.114 4.320 0.000 0.000 0.208 66 K C 1.635 178.239 176.600 0.006 0.000 1.047 66 K CA 2.112 58.409 56.287 0.015 0.000 0.927 66 K CB -0.145 32.380 32.500 0.043 0.000 0.716 66 K HN 0.823 nan 8.250 nan 0.000 0.450 67 N N -0.833 117.868 118.700 0.001 0.000 2.383 67 N HA -0.013 4.728 4.740 0.000 0.000 0.192 67 N C 0.922 176.420 175.510 -0.019 0.000 1.141 67 N CA 1.091 54.134 53.050 -0.012 0.000 0.851 67 N CB 0.772 39.243 38.487 -0.026 0.000 0.976 67 N HN 0.276 nan 8.380 nan 0.000 0.465 68 G N -0.301 108.486 108.800 -0.022 0.000 2.234 68 G HA2 -0.294 3.666 3.960 0.000 0.000 0.235 68 G HA3 -0.294 3.666 3.960 0.000 0.000 0.235 68 G C -0.132 174.749 174.900 -0.032 0.000 0.997 68 G CA 0.117 45.201 45.100 -0.026 0.000 0.623 68 G HN 0.504 nan 8.290 nan 0.000 0.514 69 Q N 0.443 120.223 119.800 -0.034 0.000 2.479 69 Q HA 0.410 4.750 4.340 0.000 0.000 0.267 69 Q C 1.274 177.243 176.000 -0.052 0.000 1.071 69 Q CA 1.157 56.938 55.803 -0.036 0.000 0.935 69 Q CB 0.354 29.071 28.738 -0.034 0.000 1.295 69 Q HN 0.564 nan 8.270 nan 0.000 0.476 70 T N -2.528 111.995 114.554 -0.052 0.000 3.252 70 T HA 0.084 4.434 4.350 0.000 0.000 0.286 70 T C 0.163 174.800 174.700 -0.105 0.000 1.013 70 T CA -0.601 61.446 62.100 -0.088 0.000 0.914 70 T CB -0.141 68.686 68.868 -0.068 0.000 1.131 70 T HN 0.627 nan 8.240 nan 0.000 0.529 71 N N 0.711 119.379 118.700 -0.055 0.000 2.558 71 N HA 0.188 4.928 4.740 0.000 0.000 0.281 71 N C -0.707 174.759 175.510 -0.073 0.000 1.219 71 N CA -0.424 52.637 53.050 0.018 0.000 0.942 71 N CB -0.527 38.056 38.487 0.158 0.000 1.241 71 N HN 0.255 nan 8.380 nan 0.000 0.511 72 c N 0.786 119.207 118.600 -0.298 0.000 2.411 72 c HA 0.601 5.171 4.570 0.000 0.000 0.330 72 c C -0.903 172.848 174.090 -0.564 0.000 1.224 72 c CA -0.359 55.819 56.329 -0.252 0.000 1.770 72 c CB -0.120 42.301 42.510 -0.148 0.000 2.297 72 c HN 0.480 nan 8.230 nan 0.000 0.507 73 Y N 1.598 121.820 120.300 -0.130 0.000 2.492 73 Y HA 0.490 5.040 4.550 0.000 0.000 0.346 73 Y C -0.049 175.744 175.900 -0.178 0.000 0.997 73 Y CA -0.480 57.532 58.100 -0.147 0.000 1.025 73 Y CB 1.251 39.614 38.460 -0.161 0.000 1.263 73 Y HN 0.576 nan 8.280 nan 0.000 0.454 74 Q N 2.343 122.113 119.800 -0.049 0.000 2.312 74 Q HA 0.487 4.828 4.340 0.000 0.000 0.263 74 Q C -0.786 175.153 176.000 -0.100 0.000 0.995 74 Q CA -0.867 54.889 55.803 -0.079 0.000 0.853 74 Q CB 1.663 30.348 28.738 -0.088 0.000 1.300 74 Q HN 0.837 nan 8.270 nan 0.000 0.448 75 S N 3.174 118.865 115.700 -0.016 0.000 2.549 75 S HA 0.042 4.512 4.470 0.000 0.000 0.286 75 S C 0.527 175.233 174.600 0.177 0.000 1.314 75 S CA -0.358 57.856 58.200 0.024 0.000 1.062 75 S CB 0.271 63.527 63.200 0.092 0.000 0.865 75 S HN 0.646 nan 8.310 nan 0.000 0.498 76 Y N 2.219 122.606 120.300 0.145 0.000 2.293 76 Y HA 0.009 4.559 4.550 0.001 0.000 0.291 76 Y C 1.824 177.869 175.900 0.241 0.000 1.137 76 Y CA 0.684 58.867 58.100 0.139 0.000 1.202 76 Y CB -0.764 37.747 38.460 0.084 0.000 0.990 76 Y HN 0.871 nan 8.280 nan 0.000 0.537 77 S N -1.114 114.794 115.700 0.348 0.000 2.681 77 S HA 0.474 4.944 4.470 0.000 0.000 0.299 77 S C 0.121 174.652 174.600 -0.116 0.000 1.113 77 S CA -0.576 57.717 58.200 0.155 0.000 1.013 77 S CB 1.684 64.943 63.200 0.099 0.000 1.076 77 S HN 0.236 nan 8.310 nan 0.000 0.534 78 T N -0.234 114.082 114.554 -0.398 0.000 2.898 78 T HA 0.505 4.856 4.350 0.000 0.000 0.301 78 T C -0.044 174.578 174.700 -0.130 0.000 1.049 78 T CA -0.492 61.359 62.100 -0.415 0.000 1.095 78 T CB -0.176 68.462 68.868 -0.383 0.000 0.976 78 T HN 0.656 nan 8.240 nan 0.000 0.539 79 M N 1.806 121.365 119.600 -0.069 0.000 2.662 79 M HA 0.393 4.873 4.480 0.000 0.000 0.310 79 M C 0.146 176.466 176.300 0.034 0.000 1.204 79 M CA -0.948 54.359 55.300 0.012 0.000 0.891 79 M CB 2.497 35.131 32.600 0.057 0.000 1.732 79 M HN 0.733 nan 8.290 nan 0.000 0.467 80 S N 2.778 118.517 115.700 0.065 0.000 2.439 80 S HA 0.612 5.083 4.470 0.000 0.000 0.282 80 S C -0.702 174.005 174.600 0.178 0.000 1.170 80 S CA -0.732 57.525 58.200 0.095 0.000 1.054 80 S CB -0.306 62.952 63.200 0.098 0.000 0.956 80 S HN 0.531 nan 8.310 nan 0.000 0.490 81 I N 2.093 122.755 120.570 0.153 0.000 2.740 81 I HA 0.681 4.851 4.170 0.000 0.000 0.303 81 I C -0.602 175.606 176.117 0.152 0.000 1.044 81 I CA -0.698 60.675 61.300 0.122 0.000 1.064 81 I CB 2.459 40.498 38.000 0.066 0.000 1.249 81 I HN 0.293 nan 8.210 nan 0.000 0.433 82 T N 2.728 117.365 114.554 0.138 0.000 2.770 82 T HA 0.227 4.577 4.350 0.000 0.000 0.283 82 T C -0.755 174.014 174.700 0.115 0.000 0.988 82 T CA -0.248 61.945 62.100 0.156 0.000 0.957 82 T CB 0.765 69.769 68.868 0.226 0.000 0.930 82 T HN 0.656 nan 8.240 nan 0.000 0.443 83 D N 2.539 122.985 120.400 0.078 0.000 2.317 83 D HA 0.203 4.843 4.640 0.000 0.000 0.252 83 D C -0.673 175.690 176.300 0.104 0.000 1.174 83 D CA -0.301 53.730 54.000 0.052 0.000 0.866 83 D CB 0.686 41.510 40.800 0.041 0.000 1.127 83 D HN 0.469 nan 8.370 nan 0.000 0.467 84 c N 5.076 123.732 118.600 0.094 0.000 2.319 84 c HA 0.534 5.105 4.570 0.000 0.000 0.323 84 c C 0.286 174.492 174.090 0.193 0.000 1.277 84 c CA -0.789 55.624 56.329 0.139 0.000 1.517 84 c CB 0.249 42.783 42.510 0.040 0.000 2.206 84 c HN 0.552 nan 8.230 nan 0.000 0.486 85 R N 1.513 122.186 120.500 0.289 0.000 2.561 85 R HA 0.369 4.709 4.340 0.000 0.000 0.297 85 R C -0.457 175.988 176.300 0.242 0.000 0.969 85 R CA -0.465 55.784 56.100 0.248 0.000 0.879 85 R CB 1.716 32.095 30.300 0.131 0.000 1.178 85 R HN 0.792 nan 8.270 nan 0.000 0.445 86 E N 1.761 122.025 120.200 0.107 0.000 2.392 86 E HA 0.019 4.370 4.350 0.000 0.000 0.264 86 E C -0.317 176.206 176.600 -0.128 0.000 1.024 86 E CA 0.025 56.286 56.400 -0.231 0.000 0.903 86 E CB 0.816 30.387 29.700 -0.214 0.000 0.963 86 E HN 0.575 nan 8.360 nan 0.000 0.432 87 T N 0.429 114.885 114.554 -0.163 0.000 2.897 87 T HA 0.377 4.727 4.350 0.000 0.000 0.278 87 T C 1.248 175.904 174.700 -0.073 0.000 0.981 87 T CA -0.350 61.704 62.100 -0.078 0.000 0.973 87 T CB 1.534 70.366 68.868 -0.059 0.000 1.092 87 T HN 0.464 nan 8.240 nan 0.000 0.543 88 G N 0.090 108.865 108.800 -0.041 0.000 2.498 88 G HA2 -0.082 3.878 3.960 0.000 0.000 0.219 88 G HA3 -0.082 3.878 3.960 0.000 0.000 0.219 88 G C 1.240 176.118 174.900 -0.037 0.000 1.119 88 G CA 0.638 45.719 45.100 -0.032 0.000 0.766 88 G HN 0.824 nan 8.290 nan 0.000 0.552 89 S N -0.326 115.346 115.700 -0.047 0.000 2.556 89 S HA 0.306 4.777 4.470 0.000 0.000 0.216 89 S C 0.964 175.527 174.600 -0.062 0.000 0.970 89 S CA -0.188 57.985 58.200 -0.045 0.000 0.912 89 S CB 0.484 63.664 63.200 -0.033 0.000 0.790 89 S HN 0.178 nan 8.310 nan 0.000 0.504 90 S N 2.668 118.311 115.700 -0.094 0.000 2.546 90 S HA 0.208 4.678 4.470 0.000 0.000 0.290 90 S C -0.160 174.403 174.600 -0.062 0.000 1.290 90 S CA -0.051 58.075 58.200 -0.123 0.000 1.069 90 S CB 0.133 63.203 63.200 -0.216 0.000 0.846 90 S HN 0.508 nan 8.310 nan 0.000 0.495 91 K N 5.064 125.439 120.400 -0.042 0.000 2.731 91 K HA 0.067 4.387 4.320 0.000 0.000 0.257 91 K C -1.426 175.188 176.600 0.023 0.000 1.032 91 K CA -0.623 55.666 56.287 0.003 0.000 0.983 91 K CB 0.515 33.010 32.500 -0.008 0.000 1.248 91 K HN 0.724 nan 8.250 nan 0.000 0.484 92 Y N 5.997 126.282 120.300 -0.024 0.000 2.944 92 Y HA -0.054 4.496 4.550 -0.001 0.000 0.340 92 Y C -1.471 174.425 175.900 -0.006 0.000 1.275 92 Y CA -0.136 57.959 58.100 -0.009 0.000 1.590 92 Y CB 0.845 39.304 38.460 -0.002 0.000 1.218 92 Y HN 0.518 nan 8.280 nan 0.000 0.576 93 P HA 0.081 nan 4.420 nan 0.000 0.261 93 P C -0.950 176.081 177.300 -0.449 0.000 1.268 93 P CA 0.435 62.860 63.100 -1.125 0.000 0.833 93 P CB 0.164 31.358 31.700 -0.844 0.000 1.231 94 N N 0.077 118.635 118.700 -0.237 0.000 3.188 94 N HA 0.144 4.884 4.740 0.000 0.000 0.279 94 N C -0.487 174.978 175.510 -0.075 0.000 1.213 94 N CA -0.280 52.699 53.050 -0.117 0.000 1.138 94 N CB -0.368 38.066 38.487 -0.088 0.000 1.417 94 N HN 0.055 nan 8.380 nan 0.000 0.526 95 c N 1.373 119.948 118.600 -0.041 0.000 2.601 95 c HA 0.674 5.244 4.570 0.000 0.000 0.409 95 c C 0.931 174.939 174.090 -0.136 0.000 1.293 95 c CA -0.688 55.606 56.329 -0.059 0.000 2.101 95 c CB -0.728 41.860 42.510 0.130 0.000 2.639 95 c HN 0.593 nan 8.230 nan 0.000 0.592 96 A N 2.982 125.580 122.820 -0.370 0.000 2.374 96 A HA 0.825 5.145 4.320 0.000 0.000 0.305 96 A C -1.494 175.796 177.584 -0.491 0.000 1.053 96 A CA -0.357 51.533 52.037 -0.245 0.000 0.726 96 A CB 0.719 19.638 19.000 -0.136 0.000 1.229 96 A HN 0.808 nan 8.150 nan 0.000 0.431 97 Y N 0.565 120.880 120.300 0.024 0.000 2.477 97 Y HA 0.502 5.051 4.550 -0.001 0.000 0.347 97 Y C 0.246 176.171 175.900 0.041 0.000 0.981 97 Y CA -0.707 57.416 58.100 0.037 0.000 1.033 97 Y CB 2.242 40.732 38.460 0.051 0.000 1.245 97 Y HN 0.697 nan 8.280 nan 0.000 0.455 98 K N 1.400 121.910 120.400 0.184 0.000 2.297 98 K HA 0.281 4.602 4.320 0.000 0.000 0.286 98 K C -0.743 175.958 176.600 0.168 0.000 1.053 98 K CA -0.178 56.191 56.287 0.137 0.000 0.940 98 K CB 0.507 33.064 32.500 0.095 0.000 1.019 98 K HN 0.689 nan 8.250 nan 0.000 0.475 99 T N 3.831 118.472 114.554 0.146 0.000 2.776 99 T HA 0.111 4.461 4.350 0.000 0.000 0.292 99 T C -0.578 174.180 174.700 0.095 0.000 0.921 99 T CA -0.165 62.022 62.100 0.144 0.000 1.038 99 T CB 0.550 69.511 68.868 0.155 0.000 0.910 99 T HN 0.477 nan 8.240 nan 0.000 0.536 100 T N 5.096 119.703 114.554 0.088 0.000 2.779 100 T HA 0.364 4.714 4.350 0.000 0.000 0.280 100 T C -0.020 174.705 174.700 0.042 0.000 0.987 100 T CA -0.783 61.351 62.100 0.057 0.000 0.966 100 T CB 1.337 70.240 68.868 0.058 0.000 0.933 100 T HN 0.477 nan 8.240 nan 0.000 0.442 101 Q N 1.377 121.186 119.800 0.015 0.000 2.245 101 Q HA 0.782 5.122 4.340 0.000 0.000 0.256 101 Q C -0.560 175.447 176.000 0.011 0.000 0.942 101 Q CA -0.803 54.998 55.803 -0.003 0.000 0.896 101 Q CB 2.027 30.734 28.738 -0.052 0.000 1.272 101 Q HN 0.819 nan 8.270 nan 0.000 0.442 102 A N 2.581 125.415 122.820 0.024 0.000 2.588 102 A HA 0.595 4.915 4.320 0.000 0.000 0.290 102 A C -1.502 176.099 177.584 0.028 0.000 1.136 102 A CA -0.768 51.285 52.037 0.026 0.000 0.681 102 A CB 1.731 20.755 19.000 0.039 0.000 1.282 102 A HN 0.705 nan 8.150 nan 0.000 0.421 103 N N 0.995 119.705 118.700 0.017 0.000 2.531 103 N HA 0.384 5.125 4.740 0.000 0.000 0.268 103 N C -1.451 174.047 175.510 -0.020 0.000 1.023 103 N CA -0.257 52.793 53.050 0.000 0.000 0.896 103 N CB 1.026 39.505 38.487 -0.014 0.000 1.233 103 N HN 0.529 nan 8.380 nan 0.000 0.512 104 K N 1.015 121.403 120.400 -0.021 0.000 2.495 104 K HA 0.359 4.679 4.320 0.000 0.000 0.268 104 K C -0.599 175.950 176.600 -0.085 0.000 1.008 104 K CA -0.696 55.579 56.287 -0.020 0.000 0.882 104 K CB 1.722 34.269 32.500 0.077 0.000 1.443 104 K HN 0.453 nan 8.250 nan 0.000 0.447 105 H N 1.199 120.302 119.070 0.056 0.000 2.690 105 H HA 0.263 4.820 4.556 0.000 0.000 0.365 105 H C 0.297 175.643 175.328 0.031 0.000 1.142 105 H CA 0.080 56.152 56.048 0.041 0.000 1.417 105 H CB 0.820 30.598 29.762 0.025 0.000 1.446 105 H HN 0.471 nan 8.280 nan 0.000 0.599 106 I N -0.300 120.345 120.570 0.124 0.000 2.603 106 I HA 0.523 4.693 4.170 0.000 0.000 0.300 106 I C -0.702 175.323 176.117 -0.154 0.000 1.017 106 I CA -0.942 60.348 61.300 -0.018 0.000 1.098 106 I CB 1.850 39.873 38.000 0.038 0.000 1.279 106 I HN 0.318 nan 8.210 nan 0.000 0.437 107 I N 6.170 126.522 120.570 -0.363 0.000 2.410 107 I HA 0.493 4.663 4.170 0.000 0.000 0.286 107 I C -0.345 175.475 176.117 -0.495 0.000 1.009 107 I CA -0.880 60.229 61.300 -0.319 0.000 1.111 107 I CB 1.913 39.782 38.000 -0.219 0.000 1.262 107 I HN 0.583 nan 8.210 nan 0.000 0.443 108 V N 2.786 122.503 119.914 -0.329 0.000 3.046 108 V HA 0.959 5.079 4.120 0.000 0.000 0.316 108 V C -0.109 175.917 176.094 -0.112 0.000 1.104 108 V CA -0.731 61.379 62.300 -0.316 0.000 1.006 108 V CB 1.766 33.400 31.823 -0.316 0.000 1.058 108 V HN 0.711 nan 8.190 nan 0.000 0.440 109 A N 0.832 123.628 122.820 -0.041 0.000 2.312 109 A HA 0.830 5.150 4.320 0.000 0.000 0.328 109 A C -0.194 177.324 177.584 -0.109 0.000 1.158 109 A CA -0.392 51.663 52.037 0.029 0.000 0.821 109 A CB 0.858 19.948 19.000 0.150 0.000 1.170 109 A HN 1.196 nan 8.150 nan 0.000 0.490 110 c N 0.556 119.066 118.600 -0.149 0.000 2.614 110 c HA 0.883 5.453 4.570 0.000 0.000 0.320 110 c C 0.033 173.883 174.090 -0.400 0.000 1.200 110 c CA -0.522 55.496 56.329 -0.517 0.000 1.700 110 c CB 1.144 42.940 42.510 -1.190 0.000 2.275 110 c HN 0.962 nan 8.230 nan 0.000 0.492 111 E N -0.235 119.722 120.200 -0.404 0.000 2.430 111 E HA 0.595 4.945 4.350 0.000 0.000 0.279 111 E C -0.248 176.396 176.600 0.073 0.000 1.003 111 E CA -0.166 56.224 56.400 -0.017 0.000 0.801 111 E CB 2.361 32.069 29.700 0.014 0.000 1.313 111 E HN 1.325 nan 8.360 nan 0.000 0.459 112 G N 1.739 110.673 108.800 0.223 0.000 2.660 112 G HA2 -0.190 3.771 3.960 0.000 0.000 0.247 112 G HA3 -0.190 3.771 3.960 0.000 0.000 0.247 112 G C -1.070 173.927 174.900 0.162 0.000 1.328 112 G CA -0.360 44.816 45.100 0.126 0.000 0.884 112 G HN 0.545 nan 8.290 nan 0.000 0.531 113 N N 0.813 119.564 118.700 0.085 0.000 2.454 113 N HA 0.477 5.217 4.740 0.000 0.000 0.291 113 N C -1.930 173.604 175.510 0.039 0.000 1.079 113 N CA -0.930 52.159 53.050 0.065 0.000 0.893 113 N CB 1.702 40.210 38.487 0.035 0.000 1.512 113 N HN 0.754 nan 8.380 nan 0.000 0.497 114 P HA -0.116 nan 4.420 nan 0.000 0.266 114 P C -1.001 176.350 177.300 0.084 0.000 1.180 114 P CA 0.230 63.357 63.100 0.046 0.000 0.765 114 P CB 0.452 32.163 31.700 0.018 0.000 0.806 115 Y N 3.104 123.363 120.300 -0.068 0.000 2.539 115 Y HA 0.343 4.893 4.550 0.001 0.000 0.352 115 Y C 0.192 176.016 175.900 -0.126 0.000 1.004 115 Y CA -0.691 57.356 58.100 -0.089 0.000 1.278 115 Y CB -0.036 38.361 38.460 -0.104 0.000 1.136 115 Y HN 0.268 nan 8.280 nan 0.000 0.528 116 V N 4.463 124.198 119.914 -0.299 0.000 3.126 116 V HA 0.781 4.902 4.120 0.000 0.000 0.314 116 V C -2.886 172.937 176.094 -0.452 0.000 1.138 116 V CA -3.220 58.888 62.300 -0.320 0.000 1.034 116 V CB 1.902 33.621 31.823 -0.175 0.000 1.075 116 V HN 0.486 nan 8.190 nan 0.000 0.442 117 P HA 0.390 nan 4.420 nan 0.000 0.274 117 P C 0.197 177.110 177.300 -0.645 0.000 1.231 117 P CA 0.219 62.858 63.100 -0.769 0.000 0.790 117 P CB 1.137 32.012 31.700 -1.374 0.000 0.951 118 V N -2.097 117.595 119.914 -0.370 0.000 3.544 118 V HA 0.405 4.525 4.120 0.000 0.000 0.298 118 V C -0.454 175.803 176.094 0.272 0.000 1.580 118 V CA -0.006 62.300 62.300 0.010 0.000 1.122 118 V CB -0.900 30.925 31.823 0.004 0.000 0.951 118 V HN 0.673 nan 8.190 nan 0.000 0.448 119 H N -0.210 118.946 119.070 0.142 0.000 3.112 119 H HA 0.579 5.135 4.556 0.000 0.000 0.347 119 H C -2.191 173.265 175.328 0.214 0.000 1.188 119 H CA -0.856 55.347 56.048 0.258 0.000 1.240 119 H CB 1.760 31.581 29.762 0.097 0.000 1.920 119 H HN 0.133 nan 8.280 nan 0.000 0.535 120 F N 4.446 124.062 119.950 -0.555 0.000 2.390 120 F HA 0.215 4.743 4.527 0.001 0.000 0.361 120 F C 0.611 175.880 175.800 -0.885 0.000 1.124 120 F CA -0.046 57.543 58.000 -0.685 0.000 1.149 120 F CB 0.816 39.183 39.000 -1.055 0.000 1.160 120 F HN 0.811 nan 8.300 nan 0.000 0.501 121 D N 3.510 123.374 120.400 -0.893 0.000 2.269 121 D HA 0.373 5.013 4.640 0.000 0.000 0.220 121 D C -0.373 175.833 176.300 -0.157 0.000 0.962 121 D CA 1.075 54.849 54.000 -0.376 0.000 0.884 121 D CB 0.447 41.160 40.800 -0.144 0.000 1.023 121 D HN 0.560 nan 8.370 nan 0.000 0.484 122 A N -1.006 121.646 122.820 -0.280 0.000 2.583 122 A HA 0.548 4.869 4.320 0.000 0.000 0.292 122 A C -1.306 176.296 177.584 0.030 0.000 1.045 122 A CA -0.414 51.628 52.037 0.008 0.000 0.672 122 A CB 0.811 19.802 19.000 -0.015 0.000 1.283 122 A HN 0.136 nan 8.150 nan 0.000 0.419 123 S N -0.076 115.742 115.700 0.197 0.000 2.503 123 S HA 0.881 5.352 4.470 0.000 0.000 0.301 123 S C 0.004 174.675 174.600 0.119 0.000 1.087 123 S CA -0.004 58.304 58.200 0.180 0.000 1.042 123 S CB 1.191 64.541 63.200 0.249 0.000 1.043 123 S HN 2.273 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.990 119.914 0.126 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.373 62.300 0.121 0.000 1.235 124 V CB 0.000 31.863 31.823 0.067 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556