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 2fzg_1_D DATA FIRST_RESID 2 DATA SEQUENCE THDNKLQVEA IKRGTVIDHI PAQIGFKLLS LFKLTETDQR ITIGLNLPSG DATA SEQUENCE EMGRKDLIKI ENTFLSEDQV DQLALYAPQA TVNRIDNYEV VGKSRPSLPE DATA SEQUENCE RIDNVLVcPN SNCISHAEPV SSSFAVRKRA NDIALKCKYc EKEFSHNVVL DATA SEQUENCE AN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.487 174.700 -0.354 0.000 1.109 2 T CA 0.000 61.922 62.100 -0.296 0.000 1.349 2 T CB 0.000 68.779 68.868 -0.149 0.000 0.612 3 H N -0.005 119.130 119.070 0.108 0.000 3.636 3 H HA -0.079 4.477 4.556 -0.000 0.000 0.179 3 H C -0.508 174.847 175.328 0.044 0.000 0.968 3 H CA 1.457 57.545 56.048 0.067 0.000 1.220 3 H CB -1.747 28.047 29.762 0.055 0.000 1.023 3 H HN 0.561 nan 8.280 nan 0.000 0.366 4 D N 0.517 120.982 120.400 0.108 0.000 2.601 4 D HA 0.544 5.184 4.640 -0.000 0.000 0.230 4 D C -0.099 176.227 176.300 0.044 0.000 1.106 4 D CA -0.495 53.548 54.000 0.072 0.000 0.873 4 D CB 2.365 43.202 40.800 0.062 0.000 1.515 4 D HN 0.170 nan 8.370 nan 0.000 0.468 5 N N 0.057 118.779 118.700 0.038 0.000 2.525 5 N HA 0.262 5.001 4.740 -0.000 0.000 0.270 5 N C 0.001 175.524 175.510 0.023 0.000 1.321 5 N CA -0.414 52.653 53.050 0.028 0.000 0.797 5 N CB 2.058 40.562 38.487 0.030 0.000 1.529 5 N HN 0.420 nan 8.380 nan 0.000 0.491 6 K N 0.461 120.872 120.400 0.018 0.000 4.642 6 K HA -0.130 4.190 4.320 -0.000 0.000 0.455 6 K C -1.461 175.147 176.600 0.013 0.000 0.346 6 K CA 1.332 57.628 56.287 0.015 0.000 1.970 6 K CB -1.452 31.057 32.500 0.015 0.000 0.543 6 K HN 0.324 nan 8.250 nan 0.000 0.546 7 L N 2.655 123.886 121.223 0.013 0.000 2.679 7 L HA 0.487 4.827 4.340 -0.000 0.000 0.238 7 L C -0.015 176.861 176.870 0.010 0.000 1.330 7 L CA -0.312 54.535 54.840 0.011 0.000 0.935 7 L CB 1.203 43.268 42.059 0.010 0.000 1.243 7 L HN 0.445 nan 8.230 nan 0.000 0.484 8 Q N 0.651 120.456 119.800 0.009 0.000 2.983 8 Q HA 0.570 4.910 4.340 -0.000 0.000 0.366 8 Q C -0.606 175.396 176.000 0.004 0.000 0.772 8 Q CA -0.763 55.044 55.803 0.006 0.000 0.857 8 Q CB 1.512 30.253 28.738 0.004 0.000 1.286 8 Q HN -0.026 nan 8.270 nan 0.000 0.489 9 V N -0.559 119.354 119.914 -0.002 0.000 2.432 9 V HA 0.575 4.695 4.120 -0.000 0.000 0.275 9 V C 0.210 176.303 176.094 -0.002 0.000 1.043 9 V CA -0.628 61.669 62.300 -0.004 0.000 0.925 9 V CB 0.618 32.434 31.823 -0.013 0.000 0.985 9 V HN 0.767 nan 8.190 nan 0.000 0.466 10 E N 3.754 123.958 120.200 0.007 0.000 2.410 10 E HA 0.567 4.916 4.350 -0.000 0.000 0.255 10 E C 0.406 177.015 176.600 0.015 0.000 1.194 10 E CA 0.430 56.843 56.400 0.022 0.000 0.955 10 E CB 0.984 30.706 29.700 0.038 0.000 0.988 10 E HN 1.194 nan 8.360 nan 0.000 0.461 11 A N 2.132 124.979 122.820 0.045 0.000 2.286 11 A HA 0.509 4.829 4.320 -0.000 0.000 0.286 11 A C -0.163 177.410 177.584 -0.018 0.000 1.097 11 A CA -0.586 51.467 52.037 0.026 0.000 0.821 11 A CB 0.178 19.233 19.000 0.092 0.000 1.076 11 A HN 0.557 nan 8.150 nan 0.000 0.490 12 I N -1.510 118.956 120.570 -0.174 0.000 3.133 12 I HA 0.507 4.677 4.170 -0.000 0.000 0.311 12 I C 0.637 176.290 176.117 -0.774 0.000 1.072 12 I CA -0.720 60.375 61.300 -0.341 0.000 1.015 12 I CB 1.489 39.358 38.000 -0.218 0.000 1.233 12 I HN 0.844 nan 8.210 nan 0.000 0.473 13 K N 1.178 121.092 120.400 -0.809 0.000 2.056 13 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 13 K C 0.645 177.054 176.600 -0.319 0.000 1.035 13 K CA 0.405 56.181 56.287 -0.853 0.000 0.955 13 K CB 0.388 32.614 32.500 -0.455 0.000 0.769 13 K HN 0.698 nan 8.250 nan 0.000 0.447 14 R N -0.311 120.090 120.500 -0.165 0.000 2.480 14 R HA 0.395 4.735 4.340 -0.000 0.000 0.306 14 R C -0.992 175.250 176.300 -0.097 0.000 0.958 14 R CA 0.005 56.103 56.100 -0.004 0.000 0.861 14 R CB 1.730 32.086 30.300 0.093 0.000 1.171 14 R HN 0.475 nan 8.270 nan 0.000 0.445 15 G N 1.060 109.730 108.800 -0.216 0.000 2.356 15 G HA2 0.051 4.011 3.960 -0.000 0.000 0.288 15 G HA3 0.051 4.011 3.960 -0.000 0.000 0.288 15 G C -1.437 173.090 174.900 -0.621 0.000 1.302 15 G CA -0.820 43.888 45.100 -0.652 0.000 0.887 15 G HN 0.470 nan 8.290 nan 0.000 0.521 16 T N -0.215 114.010 114.554 -0.548 0.000 2.855 16 T HA 0.645 4.995 4.350 -0.000 0.000 0.281 16 T C -0.616 173.958 174.700 -0.211 0.000 1.007 16 T CA -0.398 61.506 62.100 -0.327 0.000 1.009 16 T CB 1.850 70.538 68.868 -0.299 0.000 0.983 16 T HN 0.879 nan 8.240 nan 0.000 0.455 17 V N 4.262 124.085 119.914 -0.152 0.000 2.409 17 V HA 0.394 4.513 4.120 -0.000 0.000 0.290 17 V C -0.257 175.759 176.094 -0.129 0.000 1.017 17 V CA -0.776 61.443 62.300 -0.135 0.000 0.841 17 V CB 1.243 32.991 31.823 -0.125 0.000 1.003 17 V HN 0.795 nan 8.190 nan 0.000 0.426 18 I N 4.081 124.576 120.570 -0.125 0.000 2.322 18 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 18 I C -0.095 175.937 176.117 -0.141 0.000 1.060 18 I CA 0.231 61.460 61.300 -0.118 0.000 1.309 18 I CB 0.864 38.803 38.000 -0.102 0.000 1.415 18 I HN 0.531 nan 8.210 nan 0.000 0.492 19 D N 4.450 124.731 120.400 -0.199 0.000 2.414 19 D HA 0.319 4.959 4.640 -0.000 0.000 0.241 19 D C 0.254 176.383 176.300 -0.286 0.000 1.008 19 D CA -0.071 53.719 54.000 -0.350 0.000 1.001 19 D CB 0.783 41.221 40.800 -0.603 0.000 1.277 19 D HN 0.473 nan 8.370 nan 0.000 0.538 20 H N -0.249 118.789 119.070 -0.053 0.000 2.741 20 H HA -0.173 4.383 4.556 -0.000 0.000 0.305 20 H C -0.228 175.100 175.328 0.000 0.000 1.169 20 H CA 0.419 56.452 56.048 -0.025 0.000 1.144 20 H CB -2.178 27.580 29.762 -0.007 0.000 1.397 20 H HN 0.339 nan 8.280 nan 0.000 0.409 21 I N 1.859 122.472 120.570 0.071 0.000 2.471 21 I HA 0.097 4.267 4.170 -0.000 0.000 0.286 21 I C -1.608 174.552 176.117 0.073 0.000 1.079 21 I CA -1.531 59.805 61.300 0.060 0.000 1.398 21 I CB 0.709 38.727 38.000 0.029 0.000 1.403 21 I HN -0.181 nan 8.210 nan 0.000 0.530 22 P HA -0.051 nan 4.420 nan 0.000 0.266 22 P C -0.365 176.976 177.300 0.068 0.000 1.193 22 P CA -0.048 63.096 63.100 0.074 0.000 0.770 22 P CB 0.497 32.243 31.700 0.076 0.000 0.836 23 A N 3.358 126.214 122.820 0.060 0.000 2.520 23 A HA 0.021 4.341 4.320 -0.000 0.000 0.235 23 A C 0.854 178.475 177.584 0.061 0.000 1.065 23 A CA 0.317 52.386 52.037 0.055 0.000 0.764 23 A CB -0.457 18.570 19.000 0.045 0.000 1.002 23 A HN 0.641 nan 8.150 nan 0.000 0.502 24 Q N -0.820 119.018 119.800 0.064 0.000 2.416 24 Q HA -0.178 4.162 4.340 -0.000 0.000 0.235 24 Q C 0.545 176.605 176.000 0.100 0.000 0.773 24 Q CA 1.356 57.205 55.803 0.076 0.000 1.286 24 Q CB -1.316 27.458 28.738 0.061 0.000 1.556 24 Q HN 0.774 nan 8.270 nan 0.000 0.650 25 I N -2.057 118.570 120.570 0.096 0.000 4.187 25 I HA 0.071 4.241 4.170 -0.000 0.000 0.326 25 I C 2.109 178.274 176.117 0.079 0.000 1.302 25 I CA 1.240 62.598 61.300 0.098 0.000 1.196 25 I CB -0.514 37.552 38.000 0.111 0.000 1.095 25 I HN 0.184 nan 8.210 nan 0.000 0.411 26 G N 0.992 109.844 108.800 0.086 0.000 2.433 26 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 26 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 26 G C 1.658 176.604 174.900 0.076 0.000 1.186 26 G CA 0.598 45.739 45.100 0.069 0.000 0.779 26 G HN 0.318 nan 8.290 nan 0.000 0.543 27 F N 1.471 121.418 119.950 -0.005 0.000 2.161 27 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 27 F C 2.622 178.409 175.800 -0.021 0.000 1.089 27 F CA 2.098 60.091 58.000 -0.011 0.000 1.282 27 F CB -0.002 38.991 39.000 -0.012 0.000 1.010 27 F HN 0.129 nan 8.300 nan 0.000 0.485 28 K N 0.521 120.889 120.400 -0.052 0.000 2.063 28 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 28 K C 2.062 178.524 176.600 -0.230 0.000 1.048 28 K CA 1.839 58.028 56.287 -0.163 0.000 0.928 28 K CB -0.326 32.139 32.500 -0.059 0.000 0.713 28 K HN 0.387 nan 8.250 nan 0.000 0.442 29 L N 0.900 122.056 121.223 -0.111 0.000 2.083 29 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 29 L C 2.392 179.260 176.870 -0.005 0.000 1.083 29 L CA 0.941 55.794 54.840 0.021 0.000 0.752 29 L CB -0.459 41.605 42.059 0.010 0.000 0.899 29 L HN 0.250 nan 8.230 nan 0.000 0.433 30 L N -0.850 120.279 121.223 -0.157 0.000 2.046 30 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 30 L C 2.707 179.424 176.870 -0.255 0.000 1.077 30 L CA 1.170 55.896 54.840 -0.191 0.000 0.747 30 L CB -0.519 41.396 42.059 -0.240 0.000 0.896 30 L HN 0.243 nan 8.230 nan 0.000 0.432 31 S N 0.210 115.645 115.700 -0.441 0.000 2.336 31 S HA -0.115 4.355 4.470 -0.000 0.000 0.214 31 S C 1.966 176.397 174.600 -0.282 0.000 1.032 31 S CA 0.941 58.905 58.200 -0.394 0.000 1.001 31 S CB -0.537 62.373 63.200 -0.484 0.000 0.953 31 S HN 0.250 nan 8.310 nan 0.000 0.430 32 L N -0.173 120.841 121.223 -0.348 0.000 2.089 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 32 L C 1.343 177.811 176.870 -0.671 0.000 1.079 32 L CA 1.501 56.016 54.840 -0.542 0.000 0.758 32 L CB -0.386 41.184 42.059 -0.816 0.000 0.891 32 L HN 0.287 nan 8.230 nan 0.000 0.433 33 F N -1.270 118.589 119.950 -0.152 0.000 2.639 33 F HA 0.182 4.709 4.527 -0.000 0.000 0.302 33 F C 0.747 176.495 175.800 -0.085 0.000 1.097 33 F CA -0.608 57.335 58.000 -0.095 0.000 1.294 33 F CB 0.158 39.109 39.000 -0.083 0.000 1.027 33 F HN -0.199 nan 8.300 nan 0.000 0.550 34 K N 1.241 121.632 120.400 -0.015 0.000 3.156 34 K HA -0.214 4.106 4.320 -0.000 0.000 0.266 34 K C 0.849 177.447 176.600 -0.003 0.000 0.966 34 K CA 0.282 56.552 56.287 -0.028 0.000 0.719 34 K CB -1.772 30.714 32.500 -0.023 0.000 1.333 34 K HN 0.476 nan 8.250 nan 0.000 0.468 35 L N -0.494 120.726 121.223 -0.004 0.000 2.291 35 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 35 L C 2.303 179.156 176.870 -0.028 0.000 1.120 35 L CA 1.760 56.593 54.840 -0.012 0.000 0.799 35 L CB -0.377 41.669 42.059 -0.022 0.000 0.925 35 L HN 0.410 nan 8.230 nan 0.000 0.446 36 T N -4.147 110.386 114.554 -0.034 0.000 3.129 36 T HA -0.053 4.297 4.350 -0.000 0.000 0.251 36 T C 1.020 175.710 174.700 -0.018 0.000 1.117 36 T CA -0.051 62.034 62.100 -0.025 0.000 1.034 36 T CB -0.126 68.730 68.868 -0.019 0.000 0.968 36 T HN 0.178 nan 8.240 nan 0.000 0.526 37 E N 1.531 121.720 120.200 -0.018 0.000 2.705 37 E HA 0.203 4.553 4.350 -0.000 0.000 0.272 37 E C -0.087 176.508 176.600 -0.009 0.000 1.528 37 E CA -0.215 56.178 56.400 -0.012 0.000 1.750 37 E CB -0.320 29.373 29.700 -0.011 0.000 1.439 37 E HN 0.445 nan 8.360 nan 0.000 0.449 38 T N -1.331 113.217 114.554 -0.011 0.000 2.816 38 T HA 0.146 4.496 4.350 -0.000 0.000 0.299 38 T C -0.173 174.521 174.700 -0.011 0.000 1.230 38 T CA -0.748 61.345 62.100 -0.011 0.000 1.007 38 T CB 1.418 70.276 68.868 -0.017 0.000 1.289 38 T HN -0.044 nan 8.240 nan 0.000 0.508 39 D N 0.468 120.863 120.400 -0.009 0.000 2.327 39 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 39 D C 0.720 177.013 176.300 -0.013 0.000 0.989 39 D CA 0.422 54.417 54.000 -0.008 0.000 0.873 39 D CB 0.308 41.106 40.800 -0.004 0.000 0.955 39 D HN 0.413 nan 8.370 nan 0.000 0.515 40 Q N 0.841 120.629 119.800 -0.019 0.000 2.539 40 Q HA 0.016 4.356 4.340 -0.000 0.000 0.268 40 Q C 0.602 176.583 176.000 -0.033 0.000 1.109 40 Q CA 0.431 56.217 55.803 -0.029 0.000 0.968 40 Q CB 0.800 29.512 28.738 -0.042 0.000 1.309 40 Q HN 0.107 nan 8.270 nan 0.000 0.497 41 R N 1.736 122.213 120.500 -0.039 0.000 2.265 41 R HA 0.283 4.623 4.340 -0.000 0.000 0.314 41 R C -0.511 175.759 176.300 -0.051 0.000 1.053 41 R CA -0.319 55.759 56.100 -0.038 0.000 0.931 41 R CB 0.348 30.628 30.300 -0.033 0.000 1.024 41 R HN 0.396 nan 8.270 nan 0.000 0.457 42 I N 3.116 123.661 120.570 -0.041 0.000 2.603 42 I HA 0.352 4.522 4.170 -0.000 0.000 0.300 42 I C 0.183 176.279 176.117 -0.035 0.000 1.017 42 I CA -0.681 60.591 61.300 -0.046 0.000 1.098 42 I CB 1.716 39.693 38.000 -0.038 0.000 1.279 42 I HN 0.633 nan 8.210 nan 0.000 0.437 43 T N 3.279 117.809 114.554 -0.039 0.000 2.921 43 T HA 0.767 5.116 4.350 -0.000 0.000 0.297 43 T C -0.727 173.957 174.700 -0.026 0.000 1.013 43 T CA -0.645 61.438 62.100 -0.028 0.000 0.990 43 T CB 1.894 70.744 68.868 -0.031 0.000 1.023 43 T HN 0.263 nan 8.240 nan 0.000 0.447 44 I N 1.843 122.407 120.570 -0.011 0.000 2.608 44 I HA 0.709 4.879 4.170 -0.000 0.000 0.295 44 I C 0.477 176.595 176.117 0.001 0.000 1.049 44 I CA -0.857 60.441 61.300 -0.003 0.000 1.063 44 I CB 1.788 39.801 38.000 0.020 0.000 1.248 44 I HN 1.048 nan 8.210 nan 0.000 0.424 45 G N 6.192 114.991 108.800 -0.001 0.000 2.644 45 G HA2 0.678 4.638 3.960 -0.000 0.000 0.300 45 G HA3 0.678 4.638 3.960 -0.000 0.000 0.300 45 G C -1.068 173.839 174.900 0.011 0.000 1.395 45 G CA -0.379 44.722 45.100 0.001 0.000 0.964 45 G HN 0.408 nan 8.290 nan 0.000 0.511 46 L N 1.725 122.957 121.223 0.016 0.000 2.307 46 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 46 L C 0.324 177.204 176.870 0.017 0.000 1.023 46 L CA -0.851 54.003 54.840 0.023 0.000 0.810 46 L CB 1.480 43.554 42.059 0.025 0.000 1.231 46 L HN 0.790 nan 8.230 nan 0.000 0.423 47 N N 2.177 120.891 118.700 0.022 0.000 2.727 47 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 47 N C -0.919 174.603 175.510 0.020 0.000 1.040 47 N CA 0.028 53.091 53.050 0.021 0.000 0.712 47 N CB -1.030 37.466 38.487 0.014 0.000 0.912 47 N HN 0.403 nan 8.380 nan 0.000 0.545 48 L N 0.870 122.106 121.223 0.021 0.000 2.350 48 L HA 0.449 4.788 4.340 -0.000 0.000 0.275 48 L C -1.482 175.406 176.870 0.031 0.000 1.099 48 L CA -1.725 53.127 54.840 0.020 0.000 0.808 48 L CB 0.431 42.497 42.059 0.012 0.000 1.149 48 L HN -0.019 nan 8.230 nan 0.000 0.442 49 P HA 0.047 nan 4.420 nan 0.000 0.271 49 P C -0.820 176.517 177.300 0.061 0.000 1.218 49 P CA -0.165 62.960 63.100 0.042 0.000 0.780 49 P CB 1.614 33.336 31.700 0.036 0.000 0.901 50 S N 0.561 116.311 115.700 0.083 0.000 2.569 50 S HA 0.607 5.077 4.470 -0.000 0.000 0.280 50 S C 1.170 175.859 174.600 0.148 0.000 1.111 50 S CA -0.179 58.106 58.200 0.143 0.000 0.887 50 S CB 1.132 64.427 63.200 0.158 0.000 1.095 50 S HN 0.475 nan 8.310 nan 0.000 0.476 51 G N 1.686 110.616 108.800 0.216 0.000 2.425 51 G HA2 0.006 3.966 3.960 -0.000 0.000 0.213 51 G HA3 0.006 3.966 3.960 -0.000 0.000 0.213 51 G C 0.976 175.873 174.900 -0.005 0.000 1.201 51 G CA 0.593 45.731 45.100 0.063 0.000 0.799 51 G HN 0.765 nan 8.290 nan 0.000 0.534 52 E N -0.008 120.169 120.200 -0.040 0.000 2.006 52 E HA 0.001 4.350 4.350 -0.000 0.000 0.192 52 E C 2.466 179.073 176.600 0.012 0.000 0.993 52 E CA 0.912 57.263 56.400 -0.083 0.000 0.808 52 E CB -0.166 29.439 29.700 -0.158 0.000 0.764 52 E HN 0.338 nan 8.360 nan 0.000 0.449 53 M N -0.348 119.298 119.600 0.077 0.000 2.618 53 M HA 0.116 4.596 4.480 -0.000 0.000 0.240 53 M C 1.443 177.775 176.300 0.054 0.000 1.123 53 M CA 0.644 55.979 55.300 0.059 0.000 1.060 53 M CB 0.666 33.311 32.600 0.075 0.000 1.535 53 M HN 0.385 nan 8.290 nan 0.000 0.507 54 G N 1.582 110.416 108.800 0.057 0.000 4.148 54 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 54 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 54 G C 0.444 175.376 174.900 0.053 0.000 1.373 54 G CA 0.138 45.265 45.100 0.045 0.000 0.940 54 G HN 0.443 nan 8.290 nan 0.000 0.610 55 R N 0.480 121.012 120.500 0.054 0.000 2.740 55 R HA 0.637 4.977 4.340 -0.000 0.000 0.273 55 R C -0.455 175.880 176.300 0.059 0.000 0.998 55 R CA -0.215 55.916 56.100 0.051 0.000 0.900 55 R CB 2.303 32.626 30.300 0.038 0.000 1.223 55 R HN 0.778 nan 8.270 nan 0.000 0.466 56 K N -0.024 120.409 120.400 0.055 0.000 2.672 56 K HA 0.384 4.704 4.320 -0.000 0.000 0.295 56 K C -1.607 175.017 176.600 0.041 0.000 1.042 56 K CA -1.027 55.295 56.287 0.059 0.000 0.869 56 K CB 1.468 34.020 32.500 0.086 0.000 1.541 56 K HN 0.278 nan 8.250 nan 0.000 0.396 57 D N 0.580 121.003 120.400 0.037 0.000 2.299 57 D HA 0.454 5.094 4.640 -0.000 0.000 0.243 57 D C -0.925 175.371 176.300 -0.007 0.000 0.982 57 D CA -0.538 53.475 54.000 0.022 0.000 0.924 57 D CB 2.096 42.919 40.800 0.038 0.000 1.238 57 D HN 0.333 nan 8.370 nan 0.000 0.484 58 L N 1.898 123.108 121.223 -0.021 0.000 2.470 58 L HA 0.478 4.817 4.340 -0.000 0.000 0.268 58 L C -1.475 175.366 176.870 -0.049 0.000 0.964 58 L CA -0.550 54.257 54.840 -0.056 0.000 0.839 58 L CB 1.694 43.712 42.059 -0.068 0.000 1.276 58 L HN 0.333 nan 8.230 nan 0.000 0.403 59 I N 4.630 125.161 120.570 -0.066 0.000 2.406 59 I HA 0.392 4.561 4.170 -0.000 0.000 0.290 59 I C -0.573 175.492 176.117 -0.087 0.000 0.999 59 I CA -0.642 60.620 61.300 -0.064 0.000 1.124 59 I CB 1.997 39.960 38.000 -0.063 0.000 1.289 59 I HN 0.433 nan 8.210 nan 0.000 0.441 60 K N 7.583 127.933 120.400 -0.083 0.000 2.413 60 K HA 0.662 4.981 4.320 -0.000 0.000 0.257 60 K C -1.143 175.392 176.600 -0.109 0.000 0.946 60 K CA -0.511 55.714 56.287 -0.103 0.000 0.823 60 K CB 2.421 34.866 32.500 -0.093 0.000 1.109 60 K HN 0.497 nan 8.250 nan 0.000 0.427 61 I N 2.682 123.165 120.570 -0.145 0.000 2.439 61 I HA 0.180 4.350 4.170 -0.000 0.000 0.283 61 I C -0.100 175.892 176.117 -0.209 0.000 1.023 61 I CA -0.704 60.504 61.300 -0.154 0.000 1.100 61 I CB 1.632 39.540 38.000 -0.153 0.000 1.238 61 I HN 0.439 nan 8.210 nan 0.000 0.445 62 E N 5.991 126.092 120.200 -0.165 0.000 2.360 62 E HA 0.148 4.498 4.350 -0.000 0.000 0.269 62 E C -0.048 176.451 176.600 -0.169 0.000 1.022 62 E CA -0.186 56.112 56.400 -0.171 0.000 0.887 62 E CB 0.360 29.993 29.700 -0.112 0.000 0.990 62 E HN 0.526 nan 8.360 nan 0.000 0.426 63 N N 0.744 119.335 118.700 -0.183 0.000 2.741 63 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 63 N C -0.949 174.484 175.510 -0.129 0.000 1.112 63 N CA 1.240 54.248 53.050 -0.071 0.000 0.750 63 N CB -1.492 36.999 38.487 0.006 0.000 1.119 63 N HN 0.368 nan 8.380 nan 0.000 0.561 64 T N 0.361 114.640 114.554 -0.459 0.000 2.876 64 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 64 T C -0.450 173.782 174.700 -0.781 0.000 1.014 64 T CA -0.403 61.485 62.100 -0.354 0.000 0.986 64 T CB 1.322 70.066 68.868 -0.207 0.000 1.021 64 T HN 0.054 nan 8.240 nan 0.000 0.458 65 F N 1.272 121.204 119.950 -0.030 0.000 2.588 65 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 65 F C -0.502 175.279 175.800 -0.032 0.000 1.069 65 F CA -1.287 56.694 58.000 -0.032 0.000 0.931 65 F CB 1.457 40.441 39.000 -0.027 0.000 1.260 65 F HN 0.191 nan 8.300 nan 0.000 0.465 66 L N 1.925 123.221 121.223 0.123 0.000 2.333 66 L HA 0.515 4.854 4.340 -0.000 0.000 0.280 66 L C 0.119 177.025 176.870 0.060 0.000 1.004 66 L CA -0.862 54.009 54.840 0.052 0.000 0.820 66 L CB 1.898 43.948 42.059 -0.016 0.000 1.247 66 L HN 0.775 nan 8.230 nan 0.000 0.416 67 S N 0.883 116.609 115.700 0.043 0.000 2.596 67 S HA 0.024 4.494 4.470 -0.000 0.000 0.260 67 S C 1.122 175.733 174.600 0.017 0.000 1.336 67 S CA -0.418 57.801 58.200 0.031 0.000 0.993 67 S CB 0.857 64.073 63.200 0.026 0.000 0.923 67 S HN 0.756 nan 8.310 nan 0.000 0.567 68 E N 0.833 121.041 120.200 0.014 0.000 2.265 68 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 68 E C 0.576 177.178 176.600 0.003 0.000 0.996 68 E CA 1.346 57.750 56.400 0.007 0.000 0.832 68 E CB -0.601 29.104 29.700 0.007 0.000 0.756 68 E HN 0.744 nan 8.360 nan 0.000 0.491 69 D N 1.137 121.543 120.400 0.009 0.000 2.213 69 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 69 D C 1.973 178.278 176.300 0.008 0.000 0.961 69 D CA 0.636 54.643 54.000 0.012 0.000 0.853 69 D CB -0.053 40.760 40.800 0.021 0.000 0.967 69 D HN 0.352 nan 8.370 nan 0.000 0.496 70 Q N 0.398 120.199 119.800 0.001 0.000 2.291 70 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 70 Q C 2.253 178.209 176.000 -0.074 0.000 0.970 70 Q CA 0.520 56.309 55.803 -0.023 0.000 0.876 70 Q CB 0.330 29.057 28.738 -0.018 0.000 0.935 70 Q HN 0.124 nan 8.270 nan 0.000 0.455 71 V N 1.026 120.910 119.914 -0.051 0.000 2.407 71 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 71 V C 1.208 177.267 176.094 -0.059 0.000 1.041 71 V CA 1.717 63.979 62.300 -0.064 0.000 1.040 71 V CB -0.275 31.528 31.823 -0.033 0.000 0.671 71 V HN 0.271 nan 8.190 nan 0.000 0.455 72 D N -0.367 120.015 120.400 -0.030 0.000 2.264 72 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 72 D C 2.248 178.543 176.300 -0.008 0.000 0.966 72 D CA 0.643 54.633 54.000 -0.016 0.000 0.864 72 D CB -0.184 40.615 40.800 -0.001 0.000 0.933 72 D HN 0.361 nan 8.370 nan 0.000 0.499 73 Q N -0.167 119.628 119.800 -0.009 0.000 2.364 73 Q HA 0.010 4.350 4.340 -0.000 0.000 0.207 73 Q C 1.956 177.980 176.000 0.040 0.000 0.970 73 Q CA 0.399 56.237 55.803 0.058 0.000 0.888 73 Q CB 0.056 28.853 28.738 0.099 0.000 0.951 73 Q HN 0.430 nan 8.270 nan 0.000 0.469 74 L N -0.460 120.716 121.223 -0.079 0.000 2.591 74 L HA 0.126 4.466 4.340 -0.000 0.000 0.228 74 L C 2.169 179.065 176.870 0.043 0.000 1.133 74 L CA 0.239 55.068 54.840 -0.018 0.000 0.880 74 L CB -0.514 41.476 42.059 -0.115 0.000 1.033 74 L HN 0.003 nan 8.230 nan 0.000 0.450 75 A N 0.708 123.521 122.820 -0.011 0.000 1.940 75 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 75 A C 2.185 179.688 177.584 -0.136 0.000 1.176 75 A CA 1.448 53.452 52.037 -0.055 0.000 0.631 75 A CB -0.475 18.492 19.000 -0.054 0.000 0.814 75 A HN 0.426 nan 8.150 nan 0.000 0.446 76 L N -2.148 118.917 121.223 -0.264 0.000 2.554 76 L HA -0.046 4.294 4.340 -0.000 0.000 0.226 76 L C 1.796 178.287 176.870 -0.632 0.000 1.137 76 L CA 0.663 55.202 54.840 -0.503 0.000 0.863 76 L CB -0.173 41.469 42.059 -0.695 0.000 0.985 76 L HN 0.559 nan 8.230 nan 0.000 0.451 77 Y N -0.919 119.407 120.300 0.043 0.000 2.576 77 Y HA 0.337 4.886 4.550 -0.000 0.000 0.282 77 Y C 1.321 177.242 175.900 0.036 0.000 1.139 77 Y CA -0.084 58.050 58.100 0.057 0.000 1.265 77 Y CB 0.121 38.643 38.460 0.104 0.000 1.376 77 Y HN -0.098 nan 8.280 nan 0.000 0.511 78 A N 1.795 124.712 122.820 0.161 0.000 3.105 78 A HA 0.387 4.707 4.320 -0.000 0.000 0.336 78 A C -2.046 175.564 177.584 0.043 0.000 1.042 78 A CA -1.204 50.888 52.037 0.092 0.000 0.851 78 A CB -0.037 19.014 19.000 0.085 0.000 1.068 78 A HN 0.074 nan 8.150 nan 0.000 0.477 79 P HA -0.182 nan 4.420 nan 0.000 0.220 79 P C 0.735 178.043 177.300 0.013 0.000 1.148 79 P CA 1.124 64.222 63.100 -0.003 0.000 0.803 79 P CB 0.284 31.967 31.700 -0.027 0.000 0.782 80 Q N -0.328 119.489 119.800 0.029 0.000 2.222 80 Q HA 0.334 4.674 4.340 -0.000 0.000 0.206 80 Q C 0.518 176.565 176.000 0.078 0.000 0.877 80 Q CA -0.462 55.365 55.803 0.039 0.000 0.958 80 Q CB -0.682 28.074 28.738 0.030 0.000 1.075 80 Q HN 0.040 nan 8.270 nan 0.000 0.483 81 A N 0.781 123.644 122.820 0.073 0.000 2.296 81 A HA 0.576 4.896 4.320 -0.000 0.000 0.264 81 A C -0.292 177.345 177.584 0.088 0.000 1.097 81 A CA -0.061 52.030 52.037 0.089 0.000 0.811 81 A CB 0.511 19.533 19.000 0.036 0.000 1.072 81 A HN 0.238 nan 8.150 nan 0.000 0.495 82 T N 0.768 115.360 114.554 0.064 0.000 2.890 82 T HA 0.472 4.822 4.350 -0.000 0.000 0.295 82 T C -0.869 173.806 174.700 -0.041 0.000 0.993 82 T CA -0.249 61.875 62.100 0.041 0.000 0.979 82 T CB 1.042 69.971 68.868 0.102 0.000 0.967 82 T HN 0.431 nan 8.240 nan 0.000 0.441 83 V N 5.239 125.135 119.914 -0.029 0.000 2.370 83 V HA 0.413 4.533 4.120 -0.000 0.000 0.279 83 V C -0.036 176.038 176.094 -0.034 0.000 1.029 83 V CA -0.939 61.332 62.300 -0.049 0.000 0.870 83 V CB 1.087 32.884 31.823 -0.044 0.000 0.984 83 V HN 0.755 nan 8.190 nan 0.000 0.451 84 N N 4.455 123.124 118.700 -0.052 0.000 2.424 84 N HA 0.413 5.153 4.740 -0.000 0.000 0.271 84 N C -0.382 175.121 175.510 -0.012 0.000 0.985 84 N CA -0.580 52.452 53.050 -0.029 0.000 0.921 84 N CB 2.250 40.708 38.487 -0.047 0.000 1.149 84 N HN 0.547 nan 8.380 nan 0.000 0.492 85 R N 2.158 122.684 120.500 0.043 0.000 2.357 85 R HA 0.541 4.881 4.340 -0.000 0.000 0.296 85 R C -0.527 175.843 176.300 0.116 0.000 1.052 85 R CA -0.120 56.061 56.100 0.134 0.000 0.988 85 R CB 0.667 31.068 30.300 0.167 0.000 1.025 85 R HN 0.545 nan 8.270 nan 0.000 0.469 86 I N 2.578 123.248 120.570 0.167 0.000 2.610 86 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 86 I C -1.372 174.829 176.117 0.139 0.000 1.163 86 I CA -0.708 60.649 61.300 0.094 0.000 1.044 86 I CB 2.314 40.303 38.000 -0.017 0.000 1.251 86 I HN 0.565 nan 8.210 nan 0.000 0.424 87 D N 5.467 125.924 120.400 0.096 0.000 2.819 87 D HA 0.350 4.990 4.640 -0.000 0.000 0.232 87 D C -0.462 175.878 176.300 0.066 0.000 1.160 87 D CA -0.130 53.919 54.000 0.082 0.000 0.858 87 D CB 1.345 42.185 40.800 0.067 0.000 1.610 87 D HN 0.414 nan 8.370 nan 0.000 0.481 88 N N 3.237 121.984 118.700 0.078 0.000 2.688 88 N HA -0.253 4.487 4.740 -0.000 0.000 0.258 88 N C -0.266 175.396 175.510 0.253 0.000 1.016 88 N CA 0.765 53.918 53.050 0.171 0.000 0.747 88 N CB -1.104 37.456 38.487 0.121 0.000 0.895 88 N HN 0.593 nan 8.380 nan 0.000 0.543 89 Y N -2.830 117.486 120.300 0.025 0.000 4.721 89 Y HA -0.347 4.203 4.550 -0.000 0.000 0.213 89 Y C 1.006 176.917 175.900 0.018 0.000 1.024 89 Y CA 1.909 60.020 58.100 0.018 0.000 1.866 89 Y CB -1.248 37.219 38.460 0.012 0.000 1.616 89 Y HN 0.550 nan 8.280 nan 0.000 0.583 90 E N 0.081 120.361 120.200 0.132 0.000 2.179 90 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 90 E C -0.436 176.199 176.600 0.059 0.000 0.945 90 E CA -0.637 55.816 56.400 0.088 0.000 0.792 90 E CB 1.221 30.965 29.700 0.073 0.000 1.125 90 E HN -0.032 nan 8.360 nan 0.000 0.397 91 V N 6.118 126.061 119.914 0.048 0.000 2.356 91 V HA -0.068 4.052 4.120 -0.000 0.000 0.244 91 V C 1.336 177.453 176.094 0.040 0.000 1.120 91 V CA 0.207 62.529 62.300 0.037 0.000 1.181 91 V CB -0.015 31.826 31.823 0.030 0.000 1.244 91 V HN 0.671 nan 8.190 nan 0.000 0.487 92 V N 3.901 123.844 119.914 0.047 0.000 2.343 92 V HA -0.006 4.114 4.120 -0.000 0.000 0.247 92 V C 1.345 177.459 176.094 0.034 0.000 1.051 92 V CA 1.909 64.233 62.300 0.039 0.000 1.036 92 V CB -0.582 31.265 31.823 0.041 0.000 0.654 92 V HN 0.856 nan 8.190 nan 0.000 0.451 93 G N -0.493 108.333 108.800 0.044 0.000 2.660 93 G HA2 0.652 4.612 3.960 -0.000 0.000 0.294 93 G HA3 0.652 4.612 3.960 -0.000 0.000 0.294 93 G C -1.360 173.561 174.900 0.034 0.000 1.369 93 G CA -0.599 44.523 45.100 0.036 0.000 0.912 93 G HN 0.306 nan 8.290 nan 0.000 0.479 94 K N -0.428 119.988 120.400 0.027 0.000 2.581 94 K HA 0.694 5.014 4.320 -0.000 0.000 0.249 94 K C -0.649 175.964 176.600 0.022 0.000 0.966 94 K CA -0.439 55.862 56.287 0.023 0.000 0.811 94 K CB 1.768 34.284 32.500 0.027 0.000 1.223 94 K HN 0.832 nan 8.250 nan 0.000 0.438 95 S N 2.504 118.215 115.700 0.017 0.000 2.627 95 S HA 0.675 5.145 4.470 -0.000 0.000 0.283 95 S C -1.111 173.497 174.600 0.013 0.000 1.127 95 S CA -1.114 57.095 58.200 0.015 0.000 0.863 95 S CB 1.734 64.941 63.200 0.011 0.000 1.121 95 S HN 0.822 nan 8.310 nan 0.000 0.479 96 R N 0.107 120.615 120.500 0.013 0.000 2.807 96 R HA 0.647 4.987 4.340 -0.000 0.000 0.276 96 R C -3.212 173.089 176.300 0.001 0.000 0.979 96 R CA -1.982 54.126 56.100 0.013 0.000 0.928 96 R CB 1.320 31.633 30.300 0.022 0.000 1.191 96 R HN 0.422 nan 8.270 nan 0.000 0.471 97 P HA 0.095 nan 4.420 nan 0.000 0.265 97 P C -1.294 175.998 177.300 -0.013 0.000 1.222 97 P CA 0.243 63.334 63.100 -0.014 0.000 0.767 97 P CB 1.086 32.775 31.700 -0.018 0.000 0.801 98 S N 3.232 118.924 115.700 -0.012 0.000 2.462 98 S HA 0.351 4.821 4.470 -0.000 0.000 0.294 98 S C 0.227 174.817 174.600 -0.017 0.000 1.144 98 S CA -0.843 57.349 58.200 -0.012 0.000 1.088 98 S CB 0.293 63.489 63.200 -0.006 0.000 1.009 98 S HN 0.433 nan 8.310 nan 0.000 0.484 99 L N 4.079 125.286 121.223 -0.026 0.000 2.513 99 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 99 L C -2.103 174.759 176.870 -0.012 0.000 1.187 99 L CA -1.098 53.723 54.840 -0.032 0.000 0.895 99 L CB -0.152 41.876 42.059 -0.051 0.000 1.147 99 L HN 0.299 nan 8.230 nan 0.000 0.483 100 P HA 0.065 nan 4.420 nan 0.000 0.274 100 P C -0.375 176.938 177.300 0.022 0.000 1.256 100 P CA -0.288 62.822 63.100 0.016 0.000 0.795 100 P CB 0.684 32.404 31.700 0.033 0.000 1.038 101 E N -0.244 119.973 120.200 0.028 0.000 2.472 101 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 101 E C 0.397 177.026 176.600 0.047 0.000 1.033 101 E CA -0.181 56.237 56.400 0.031 0.000 0.886 101 E CB 0.345 30.058 29.700 0.022 0.000 0.944 101 E HN 0.209 nan 8.360 nan 0.000 0.492 102 R N 0.766 121.301 120.500 0.058 0.000 2.535 102 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 102 R C -1.905 174.459 176.300 0.107 0.000 1.090 102 R CA -0.329 55.819 56.100 0.080 0.000 0.930 102 R CB 1.553 31.887 30.300 0.057 0.000 1.223 102 R HN 0.078 nan 8.270 nan 0.000 0.441 103 I N 3.957 124.620 120.570 0.155 0.000 2.411 103 I HA 0.360 4.530 4.170 -0.000 0.000 0.284 103 I C -0.748 175.499 176.117 0.216 0.000 1.012 103 I CA -0.796 60.610 61.300 0.177 0.000 1.119 103 I CB 1.739 39.834 38.000 0.159 0.000 1.261 103 I HN 0.492 nan 8.210 nan 0.000 0.448 104 D N 5.304 125.810 120.400 0.177 0.000 2.272 104 D HA 0.386 5.026 4.640 -0.000 0.000 0.247 104 D C 0.677 177.060 176.300 0.139 0.000 0.990 104 D CA -0.243 53.854 54.000 0.162 0.000 0.931 104 D CB 1.145 42.015 40.800 0.118 0.000 1.195 104 D HN 0.495 nan 8.370 nan 0.000 0.477 105 N N -0.787 117.987 118.700 0.123 0.000 2.624 105 N HA -0.244 4.496 4.740 -0.000 0.000 0.222 105 N C 1.403 176.924 175.510 0.019 0.000 0.908 105 N CA 1.899 54.989 53.050 0.068 0.000 1.919 105 N CB -1.066 37.441 38.487 0.034 0.000 0.893 105 N HN 0.384 nan 8.380 nan 0.000 0.549 106 V N -1.530 118.379 119.914 -0.008 0.000 2.725 106 V HA 0.261 4.381 4.120 -0.000 0.000 0.247 106 V C 1.528 177.603 176.094 -0.032 0.000 1.058 106 V CA 0.694 62.928 62.300 -0.111 0.000 1.080 106 V CB -0.203 31.433 31.823 -0.313 0.000 0.713 106 V HN 0.190 nan 8.190 nan 0.000 0.465 107 L N 1.299 122.547 121.223 0.042 0.000 2.454 107 L HA 0.670 5.009 4.340 -0.000 0.000 0.256 107 L C -0.162 176.777 176.870 0.115 0.000 1.136 107 L CA -0.552 54.286 54.840 -0.004 0.000 0.804 107 L CB 1.631 43.564 42.059 -0.211 0.000 1.181 107 L HN 0.244 nan 8.230 nan 0.000 0.469 108 V N -1.328 118.639 119.914 0.088 0.000 2.709 108 V HA 0.330 4.450 4.120 -0.000 0.000 0.308 108 V C -0.418 175.860 176.094 0.308 0.000 1.062 108 V CA -1.091 61.351 62.300 0.236 0.000 0.901 108 V CB 1.462 33.393 31.823 0.180 0.000 1.003 108 V HN 0.915 nan 8.190 nan 0.000 0.425 109 c N 9.205 128.054 118.600 0.414 0.000 2.662 109 c HA 0.376 4.946 4.570 -0.000 0.000 0.402 109 c C -0.017 174.167 174.090 0.157 0.000 1.397 109 c CA -0.350 56.173 56.329 0.324 0.000 1.575 109 c CB 0.099 42.717 42.510 0.181 0.000 2.406 109 c HN 0.909 nan 8.230 nan 0.000 0.609 110 P HA -0.144 nan 4.420 nan 0.000 0.223 110 P C 0.219 177.441 177.300 -0.129 0.000 1.144 110 P CA 0.939 63.844 63.100 -0.325 0.000 0.783 110 P CB -0.227 31.073 31.700 -0.668 0.000 0.771 111 N N 1.168 119.856 118.700 -0.020 0.000 2.416 111 N HA -0.011 4.729 4.740 -0.000 0.000 0.271 111 N C 1.198 176.876 175.510 0.280 0.000 1.245 111 N CA 0.270 53.443 53.050 0.205 0.000 0.940 111 N CB 0.166 38.849 38.487 0.327 0.000 1.175 111 N HN -0.033 nan 8.380 nan 0.000 0.483 112 S N 2.590 118.403 115.700 0.189 0.000 2.469 112 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 112 S C 1.297 176.013 174.600 0.194 0.000 0.998 112 S CA 0.800 59.095 58.200 0.159 0.000 0.957 112 S CB -0.161 63.066 63.200 0.046 0.000 0.764 112 S HN 0.640 nan 8.310 nan 0.000 0.514 113 N N 0.348 119.142 118.700 0.156 0.000 2.270 113 N HA 0.147 4.887 4.740 -0.000 0.000 0.198 113 N C 0.095 175.660 175.510 0.091 0.000 1.117 113 N CA -0.265 52.852 53.050 0.112 0.000 0.845 113 N CB 0.007 38.543 38.487 0.081 0.000 0.980 113 N HN 0.517 nan 8.380 nan 0.000 0.486 114 C N 0.149 119.503 119.300 0.089 0.000 2.657 114 C HA 0.104 4.563 4.460 -0.000 0.000 0.420 114 C C 2.216 177.152 174.990 -0.090 0.000 1.323 114 C CA -0.598 58.402 59.018 -0.030 0.000 1.894 114 C CB -0.895 26.739 27.740 -0.177 0.000 2.681 114 C HN 0.504 nan 8.230 nan 0.000 0.613 115 I N 4.311 124.823 120.570 -0.097 0.000 2.614 115 I HA -0.081 4.088 4.170 -0.000 0.000 0.258 115 I C 2.520 178.476 176.117 -0.269 0.000 1.189 115 I CA 2.166 63.384 61.300 -0.138 0.000 1.462 115 I CB -0.200 37.728 38.000 -0.119 0.000 1.092 115 I HN 0.921 nan 8.210 nan 0.000 0.442 116 S N -0.759 114.687 115.700 -0.422 0.000 2.400 116 S HA -0.280 4.190 4.470 -0.000 0.000 0.232 116 S C 1.980 176.425 174.600 -0.258 0.000 1.025 116 S CA 1.566 59.465 58.200 -0.502 0.000 0.993 116 S CB -1.033 61.895 63.200 -0.454 0.000 0.808 116 S HN 0.663 nan 8.310 nan 0.000 0.478 117 H N 1.652 120.665 119.070 -0.094 0.000 2.270 117 H HA 0.145 4.701 4.556 -0.000 0.000 0.299 117 H C 2.513 177.805 175.328 -0.060 0.000 1.077 117 H CA 1.250 57.264 56.048 -0.057 0.000 1.294 117 H CB -0.315 29.428 29.762 -0.031 0.000 1.371 117 H HN 0.605 nan 8.280 nan 0.000 0.491 118 A N 0.778 123.638 122.820 0.067 0.000 2.208 118 A HA -0.016 4.304 4.320 -0.000 0.000 0.209 118 A C 0.499 178.071 177.584 -0.019 0.000 1.161 118 A CA 0.347 52.395 52.037 0.017 0.000 0.782 118 A CB 0.178 19.184 19.000 0.009 0.000 0.816 118 A HN 0.258 nan 8.150 nan 0.000 0.477 119 E N 0.539 120.705 120.200 -0.057 0.000 2.242 119 E HA 0.266 4.616 4.350 -0.000 0.000 0.275 119 E C -2.442 174.110 176.600 -0.080 0.000 1.002 119 E CA -2.265 54.084 56.400 -0.085 0.000 0.841 119 E CB 0.671 30.285 29.700 -0.145 0.000 1.109 119 E HN 0.078 nan 8.360 nan 0.000 0.394 120 P HA 0.023 nan 4.420 nan 0.000 0.232 120 P C -0.239 177.037 177.300 -0.039 0.000 1.738 120 P CA 0.175 63.252 63.100 -0.037 0.000 0.948 120 P CB -0.383 31.303 31.700 -0.023 0.000 1.943 121 V N -1.912 117.963 119.914 -0.065 0.000 3.040 121 V HA 0.779 4.899 4.120 -0.000 0.000 0.312 121 V C -0.074 176.017 176.094 -0.004 0.000 1.115 121 V CA -1.229 61.046 62.300 -0.041 0.000 0.998 121 V CB 1.860 33.582 31.823 -0.168 0.000 1.042 121 V HN 0.248 nan 8.190 nan 0.000 0.433 122 S N 1.113 116.852 115.700 0.065 0.000 2.565 122 S HA 0.689 5.159 4.470 -0.000 0.000 0.290 122 S C 0.223 174.913 174.600 0.150 0.000 1.150 122 S CA -0.007 58.241 58.200 0.080 0.000 1.058 122 S CB 1.267 64.510 63.200 0.073 0.000 1.032 122 S HN 1.863 nan 8.310 nan 0.000 0.510 123 S N 1.482 117.274 115.700 0.153 0.000 2.580 123 S HA 0.517 4.987 4.470 -0.000 0.000 0.266 123 S C 0.081 174.800 174.600 0.197 0.000 1.354 123 S CA -0.459 57.869 58.200 0.214 0.000 1.008 123 S CB 0.581 63.966 63.200 0.307 0.000 0.898 123 S HN 1.253 nan 8.310 nan 0.000 0.555 124 S N 0.727 116.478 115.700 0.085 0.000 2.584 124 S HA 0.606 5.076 4.470 -0.000 0.000 0.280 124 S C -1.897 172.592 174.600 -0.184 0.000 1.162 124 S CA -0.782 57.443 58.200 0.041 0.000 0.951 124 S CB 0.074 63.249 63.200 -0.041 0.000 1.108 124 S HN 0.567 nan 8.310 nan 0.000 0.464 125 F N 2.439 122.416 119.950 0.045 0.000 2.551 125 F HA 0.770 5.297 4.527 -0.000 0.000 0.316 125 F C 0.518 176.338 175.800 0.033 0.000 1.089 125 F CA -0.616 57.413 58.000 0.050 0.000 0.915 125 F CB 2.062 41.110 39.000 0.081 0.000 1.186 125 F HN 0.722 nan 8.300 nan 0.000 0.456 126 A N 2.373 125.297 122.820 0.174 0.000 2.331 126 A HA 0.689 5.009 4.320 -0.000 0.000 0.283 126 A C -0.839 176.829 177.584 0.139 0.000 1.142 126 A CA -0.493 51.608 52.037 0.107 0.000 0.812 126 A CB 0.389 19.418 19.000 0.048 0.000 1.074 126 A HN 0.545 nan 8.150 nan 0.000 0.497 127 V N 3.437 123.409 119.914 0.098 0.000 2.435 127 V HA 0.723 4.843 4.120 -0.000 0.000 0.290 127 V C 0.129 176.252 176.094 0.048 0.000 1.030 127 V CA -0.485 61.861 62.300 0.076 0.000 0.881 127 V CB 1.140 32.995 31.823 0.053 0.000 0.983 127 V HN 1.082 nan 8.190 nan 0.000 0.445 128 R N 2.769 123.296 120.500 0.045 0.000 2.535 128 R HA 0.579 4.919 4.340 -0.000 0.000 0.274 128 R C -1.091 175.225 176.300 0.027 0.000 1.090 128 R CA -0.940 55.177 56.100 0.029 0.000 0.930 128 R CB 1.604 31.921 30.300 0.028 0.000 1.223 128 R HN 0.364 nan 8.270 nan 0.000 0.441 129 K N 2.587 122.995 120.400 0.014 0.000 2.154 129 K HA 0.422 4.742 4.320 -0.000 0.000 0.264 129 K C -0.519 176.093 176.600 0.019 0.000 1.008 129 K CA -0.280 56.014 56.287 0.011 0.000 0.937 129 K CB 1.011 33.510 32.500 -0.003 0.000 1.002 129 K HN 0.765 nan 8.250 nan 0.000 0.469 130 R N 0.059 120.574 120.500 0.025 0.000 2.869 130 R HA 0.409 4.749 4.340 -0.000 0.000 0.263 130 R C 0.898 177.212 176.300 0.024 0.000 1.066 130 R CA -0.467 55.649 56.100 0.026 0.000 0.960 130 R CB 0.878 31.199 30.300 0.036 0.000 1.221 130 R HN 0.632 nan 8.270 nan 0.000 0.474 131 A N 0.937 123.770 122.820 0.021 0.000 1.869 131 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 131 A C 1.004 178.604 177.584 0.025 0.000 1.203 131 A CA 2.332 54.380 52.037 0.019 0.000 0.638 131 A CB -0.537 18.472 19.000 0.016 0.000 0.831 131 A HN 0.721 nan 8.150 nan 0.000 0.450 132 N N -0.319 118.403 118.700 0.036 0.000 2.204 132 N HA 0.248 4.988 4.740 -0.000 0.000 0.219 132 N C -0.854 174.709 175.510 0.089 0.000 1.151 132 N CA 0.575 53.654 53.050 0.049 0.000 0.867 132 N CB 0.732 39.242 38.487 0.038 0.000 1.043 132 N HN 0.754 nan 8.380 nan 0.000 0.516 133 D N -1.236 119.225 120.400 0.102 0.000 2.809 133 D HA 0.149 4.789 4.640 -0.000 0.000 0.336 133 D C -1.322 175.072 176.300 0.156 0.000 1.367 133 D CA -0.635 53.489 54.000 0.206 0.000 0.815 133 D CB 0.437 41.386 40.800 0.248 0.000 1.381 133 D HN -0.197 nan 8.370 nan 0.000 0.471 134 I N 0.586 121.317 120.570 0.267 0.000 2.377 134 I HA 0.626 4.796 4.170 -0.000 0.000 0.293 134 I C 0.201 176.416 176.117 0.164 0.000 0.987 134 I CA -0.653 60.713 61.300 0.109 0.000 1.185 134 I CB 1.742 39.711 38.000 -0.051 0.000 1.341 134 I HN 0.591 nan 8.210 nan 0.000 0.455 135 A N 7.690 130.573 122.820 0.106 0.000 2.276 135 A HA 0.725 5.045 4.320 -0.000 0.000 0.300 135 A C -0.524 177.140 177.584 0.133 0.000 1.235 135 A CA -0.413 51.690 52.037 0.110 0.000 0.867 135 A CB 0.092 19.134 19.000 0.071 0.000 1.137 135 A HN 0.697 nan 8.150 nan 0.000 0.527 136 L N 3.002 124.338 121.223 0.187 0.000 2.276 136 L HA 0.424 4.764 4.340 -0.000 0.000 0.286 136 L C 0.304 177.461 176.870 0.479 0.000 1.024 136 L CA -0.313 54.696 54.840 0.281 0.000 0.826 136 L CB 1.286 43.408 42.059 0.105 0.000 1.211 136 L HN 0.733 nan 8.230 nan 0.000 0.422 137 K N 3.292 123.933 120.400 0.403 0.000 2.265 137 K HA 0.302 4.621 4.320 -0.000 0.000 0.267 137 K C -0.652 176.004 176.600 0.094 0.000 0.994 137 K CA -0.574 55.862 56.287 0.248 0.000 0.860 137 K CB 1.475 34.022 32.500 0.079 0.000 1.099 137 K HN 0.654 nan 8.250 nan 0.000 0.448 138 C N 5.284 124.531 119.300 -0.090 0.000 2.632 138 C HA 0.095 4.555 4.460 -0.000 0.000 0.415 138 C C 1.820 176.583 174.990 -0.378 0.000 1.332 138 C CA -0.086 58.553 59.018 -0.630 0.000 1.874 138 C CB -0.280 27.237 27.740 -0.371 0.000 2.596 138 C HN 1.133 nan 8.230 nan 0.000 0.590 139 K N 3.190 123.297 120.400 -0.489 0.000 2.103 139 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 139 K C 0.868 177.154 176.600 -0.524 0.000 1.048 139 K CA 2.216 58.208 56.287 -0.492 0.000 0.930 139 K CB -0.121 31.978 32.500 -0.670 0.000 0.716 139 K HN 0.900 nan 8.250 nan 0.000 0.444 140 Y N 0.061 120.253 120.300 -0.180 0.000 2.197 140 Y HA -0.143 4.407 4.550 -0.000 0.000 0.281 140 Y C 2.816 178.662 175.900 -0.090 0.000 1.099 140 Y CA 0.884 58.911 58.100 -0.121 0.000 1.092 140 Y CB -1.024 37.360 38.460 -0.127 0.000 1.028 140 Y HN 0.293 nan 8.280 nan 0.000 0.489 141 c N 0.180 118.830 118.600 0.083 0.000 2.409 141 c HA -0.113 4.457 4.570 -0.000 0.000 0.284 141 c C 1.251 175.350 174.090 0.015 0.000 1.354 141 c CA 0.512 56.878 56.329 0.062 0.000 1.787 141 c CB -1.456 41.124 42.510 0.118 0.000 1.900 141 c HN 0.713 nan 8.230 nan 0.000 0.520 142 E N -0.423 119.760 120.200 -0.029 0.000 3.065 142 E HA -0.183 4.167 4.350 -0.000 0.000 0.277 142 E C -0.485 176.079 176.600 -0.061 0.000 1.008 142 E CA 0.765 57.133 56.400 -0.054 0.000 0.864 142 E CB -0.664 29.006 29.700 -0.050 0.000 1.439 142 E HN 0.724 nan 8.360 nan 0.000 0.445 143 K N 1.045 121.414 120.400 -0.052 0.000 2.118 143 K HA 0.359 4.679 4.320 -0.000 0.000 0.267 143 K C 0.030 176.407 176.600 -0.370 0.000 0.991 143 K CA -0.182 55.964 56.287 -0.234 0.000 0.916 143 K CB 1.294 33.631 32.500 -0.272 0.000 1.041 143 K HN 0.121 nan 8.250 nan 0.000 0.455 144 E N 1.735 121.623 120.200 -0.520 0.000 2.183 144 E HA 0.460 4.810 4.350 -0.000 0.000 0.271 144 E C -1.299 174.989 176.600 -0.520 0.000 0.919 144 E CA -0.539 55.675 56.400 -0.309 0.000 0.781 144 E CB 0.775 30.404 29.700 -0.119 0.000 1.140 144 E HN 0.272 nan 8.360 nan 0.000 0.402 145 F N 0.980 120.996 119.950 0.111 0.000 2.588 145 F HA 0.299 4.826 4.527 -0.000 0.000 0.314 145 F C 0.388 176.207 175.800 0.033 0.000 1.069 145 F CA -1.043 56.996 58.000 0.064 0.000 0.931 145 F CB 1.846 40.886 39.000 0.066 0.000 1.260 145 F HN 0.246 nan 8.300 nan 0.000 0.465 146 S N 0.190 116.007 115.700 0.196 0.000 2.560 146 S HA 0.002 4.471 4.470 -0.000 0.000 0.284 146 S C 1.265 175.866 174.600 0.002 0.000 1.327 146 S CA -0.118 58.119 58.200 0.063 0.000 1.055 146 S CB 0.028 63.215 63.200 -0.021 0.000 0.868 146 S HN 0.807 nan 8.310 nan 0.000 0.506 147 H N 3.905 122.984 119.070 0.015 0.000 2.489 147 H HA 0.016 4.572 4.556 -0.000 0.000 0.295 147 H C 1.439 176.743 175.328 -0.040 0.000 1.082 147 H CA 1.864 57.888 56.048 -0.041 0.000 1.295 147 H CB -0.207 29.517 29.762 -0.064 0.000 1.380 147 H HN 0.541 nan 8.280 nan 0.000 0.548 148 N N 0.498 118.795 118.700 -0.671 0.000 2.396 148 N HA -0.071 4.669 4.740 -0.000 0.000 0.180 148 N C 1.651 177.059 175.510 -0.170 0.000 1.028 148 N CA 1.137 53.938 53.050 -0.415 0.000 0.893 148 N CB 0.190 38.445 38.487 -0.386 0.000 0.967 148 N HN 0.360 nan 8.380 nan 0.000 0.440 149 V N 0.368 120.210 119.914 -0.119 0.000 2.426 149 V HA -0.060 4.060 4.120 -0.000 0.000 0.242 149 V C 2.403 178.425 176.094 -0.121 0.000 1.036 149 V CA 0.738 62.992 62.300 -0.076 0.000 1.044 149 V CB -0.287 31.537 31.823 0.002 0.000 0.688 149 V HN -0.020 nan 8.190 nan 0.000 0.462 150 V N 0.101 119.930 119.914 -0.141 0.000 2.343 150 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 150 V C 2.302 178.316 176.094 -0.132 0.000 1.051 150 V CA 1.906 64.083 62.300 -0.205 0.000 1.036 150 V CB -0.553 31.096 31.823 -0.291 0.000 0.654 150 V HN 0.419 nan 8.190 nan 0.000 0.451 151 L N -0.262 120.916 121.223 -0.075 0.000 2.109 151 L HA 0.094 4.434 4.340 -0.000 0.000 0.207 151 L C 1.670 178.538 176.870 -0.003 0.000 1.086 151 L CA 0.597 55.434 54.840 -0.006 0.000 0.760 151 L CB -0.505 41.583 42.059 0.048 0.000 0.910 151 L HN 0.356 nan 8.230 nan 0.000 0.437 152 A N 1.142 123.943 122.820 -0.031 0.000 2.366 152 A HA 0.164 4.484 4.320 -0.000 0.000 0.250 152 A C 0.279 177.845 177.584 -0.029 0.000 1.099 152 A CA -0.290 51.733 52.037 -0.023 0.000 0.794 152 A CB 0.026 19.006 19.000 -0.034 0.000 1.056 152 A HN 0.451 nan 8.150 nan 0.000 0.499 153 N N 0.000 118.688 118.700 -0.020 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 153 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667