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 3kni_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.122 176.300 -0.296 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.696 32.600 0.160 0.000 1.302 2 K N 0.992 121.192 120.400 -0.333 0.000 2.438 2 K HA 0.296 4.616 4.320 -0.000 0.000 0.270 2 K C 1.047 177.176 176.600 -0.786 0.000 1.095 2 K CA 0.961 56.778 56.287 -0.783 0.000 1.174 2 K CB -0.043 32.240 32.500 -0.362 0.000 0.830 2 K HN 0.527 nan 8.250 nan 0.000 0.487 3 G N 1.877 109.916 108.800 -1.270 0.000 2.795 3 G HA2 0.819 4.779 3.960 -0.000 0.000 0.267 3 G HA3 0.819 4.779 3.960 -0.000 0.000 0.267 3 G C -0.941 173.846 174.900 -0.188 0.000 1.362 3 G CA -0.491 44.291 45.100 -0.529 0.000 1.048 3 G HN 0.536 nan 8.290 nan 0.000 0.547 4 I N -2.007 118.507 120.570 -0.094 0.000 1.909 4 I HA 0.095 4.265 4.170 -0.000 0.000 0.318 4 I C -0.805 175.218 176.117 -0.156 0.000 2.792 4 I CA -0.516 60.749 61.300 -0.058 0.000 0.983 4 I CB 0.007 38.048 38.000 0.068 0.000 2.170 4 I HN 0.525 nan 8.210 nan 0.000 0.668 5 L N 4.468 125.503 121.223 -0.313 0.000 2.718 5 L HA 1.020 5.360 4.340 -0.000 0.000 0.166 5 L C 0.940 177.406 176.870 -0.672 0.000 1.893 5 L CA -0.172 54.371 54.840 -0.494 0.000 2.845 5 L CB 0.028 41.721 42.059 -0.611 0.000 2.993 5 L HN 1.059 nan 8.230 nan 0.000 0.684 6 G N -0.646 107.467 108.800 -1.144 0.000 2.392 6 G HA2 0.184 4.144 3.960 -0.000 0.000 0.677 6 G HA3 0.184 4.144 3.960 -0.000 0.000 0.677 6 G C -1.489 173.373 174.900 -0.063 0.000 1.334 6 G CA -0.325 44.439 45.100 -0.560 0.000 0.961 6 G HN 0.746 nan 8.290 nan 0.000 0.616 7 V N -1.635 118.356 119.914 0.130 0.000 2.864 7 V HA 0.902 5.021 4.120 -0.000 0.000 0.314 7 V C 0.399 176.519 176.094 0.044 0.000 1.073 7 V CA -0.808 61.560 62.300 0.115 0.000 0.956 7 V CB 1.873 33.798 31.823 0.170 0.000 1.023 7 V HN 1.092 nan 8.190 nan 0.000 0.435 8 K N 2.196 122.608 120.400 0.021 0.000 2.368 8 K HA 0.431 4.750 4.320 -0.000 0.000 0.282 8 K C 0.150 176.756 176.600 0.009 0.000 1.035 8 K CA 0.437 56.723 56.287 -0.002 0.000 0.973 8 K CB 1.632 34.124 32.500 -0.013 0.000 0.957 8 K HN 0.787 nan 8.250 nan 0.000 0.474 9 V N 2.350 122.265 119.914 0.002 0.000 3.359 9 V HA 0.395 4.515 4.120 -0.000 0.000 0.245 9 V C 0.235 176.325 176.094 -0.007 0.000 1.247 9 V CA 1.213 63.516 62.300 0.004 0.000 1.145 9 V CB 0.465 32.294 31.823 0.010 0.000 0.906 9 V HN 1.041 nan 8.190 nan 0.000 0.464 10 G N 0.885 109.676 108.800 -0.015 0.000 2.353 10 G HA2 0.360 4.320 3.960 -0.000 0.000 0.308 10 G HA3 0.360 4.320 3.960 -0.000 0.000 0.308 10 G C -1.149 173.735 174.900 -0.027 0.000 1.418 10 G CA -0.273 44.815 45.100 -0.020 0.000 0.966 10 G HN 0.895 nan 8.290 nan 0.000 0.638 11 M N -0.527 119.054 119.600 -0.031 0.000 2.484 11 M HA 0.921 5.400 4.480 -0.000 0.000 0.289 11 M C -0.136 176.137 176.300 -0.044 0.000 1.206 11 M CA -0.462 54.815 55.300 -0.038 0.000 0.892 11 M CB 2.368 34.944 32.600 -0.039 0.000 1.712 11 M HN 1.519 nan 8.290 nan 0.000 0.462 12 T N -0.878 113.642 114.554 -0.056 0.000 2.637 12 T HA 0.764 5.114 4.350 -0.000 0.000 0.303 12 T C -0.973 173.670 174.700 -0.094 0.000 1.288 12 T CA -1.104 60.953 62.100 -0.071 0.000 1.040 12 T CB 1.731 70.555 68.868 -0.074 0.000 1.644 12 T HN 1.115 nan 8.240 nan 0.000 0.480 13 R N -0.027 120.390 120.500 -0.138 0.000 2.960 13 R HA 0.949 5.289 4.340 -0.000 0.000 0.249 13 R C -0.533 175.603 176.300 -0.274 0.000 1.192 13 R CA -1.118 54.872 56.100 -0.184 0.000 1.035 13 R CB 1.406 31.584 30.300 -0.202 0.000 1.234 13 R HN 1.020 nan 8.270 nan 0.000 0.493 14 I N -2.600 117.772 120.570 -0.329 0.000 3.181 14 I HA 0.547 4.717 4.170 -0.000 0.000 0.311 14 I C -1.701 174.167 176.117 -0.415 0.000 1.287 14 I CA -1.366 59.708 61.300 -0.377 0.000 0.958 14 I CB 2.336 40.243 38.000 -0.155 0.000 1.294 14 I HN 0.469 nan 8.210 nan 0.000 0.467 15 F N 3.086 123.035 119.950 -0.001 0.000 2.427 15 F HA 0.661 5.188 4.527 -0.000 0.000 0.346 15 F C 0.130 175.930 175.800 0.000 0.000 1.120 15 F CA -0.507 57.492 58.000 -0.001 0.000 1.033 15 F CB 1.246 40.246 39.000 0.000 0.000 1.126 15 F HN 0.370 nan 8.300 nan 0.000 0.462 16 R N 3.158 123.779 120.500 0.201 0.000 2.483 16 R HA 0.283 4.623 4.340 -0.000 0.000 0.303 16 R C -0.229 176.124 176.300 0.090 0.000 0.987 16 R CA -0.074 56.090 56.100 0.108 0.000 0.881 16 R CB 1.096 31.434 30.300 0.063 0.000 1.177 16 R HN 0.812 nan 8.270 nan 0.000 0.451 17 D N 2.094 122.533 120.400 0.065 0.000 4.018 17 D HA -0.244 4.396 4.640 -0.000 0.000 0.207 17 D C -0.460 175.856 176.300 0.027 0.000 1.219 17 D CA 2.566 56.589 54.000 0.039 0.000 2.366 17 D CB -0.612 40.207 40.800 0.032 0.000 1.202 17 D HN 0.772 nan 8.370 nan 0.000 0.414 18 D N -1.091 119.333 120.400 0.040 0.000 4.260 18 D HA 0.126 4.766 4.640 -0.000 0.000 0.183 18 D C -0.768 175.551 176.300 0.031 0.000 1.037 18 D CA -0.151 53.850 54.000 0.002 0.000 0.736 18 D CB 0.045 40.831 40.800 -0.024 0.000 1.647 18 D HN 0.333 nan 8.370 nan 0.000 0.561 19 R N 0.153 120.718 120.500 0.107 0.000 2.795 19 R HA 0.869 5.209 4.340 -0.000 0.000 0.275 19 R C -0.563 175.893 176.300 0.260 0.000 0.981 19 R CA -0.976 55.203 56.100 0.131 0.000 0.917 19 R CB 1.969 32.316 30.300 0.078 0.000 1.202 19 R HN -0.004 nan 8.270 nan 0.000 0.469 20 A N 1.540 124.517 122.820 0.263 0.000 2.320 20 A HA 0.421 4.741 4.320 -0.000 0.000 0.287 20 A C 0.121 177.739 177.584 0.057 0.000 1.181 20 A CA -0.608 51.551 52.037 0.202 0.000 0.831 20 A CB 0.496 19.598 19.000 0.170 0.000 1.102 20 A HN 0.517 nan 8.150 nan 0.000 0.513 21 V N 1.789 121.698 119.914 -0.007 0.000 2.275 21 V HA 0.456 4.576 4.120 -0.000 0.000 0.272 21 V C -2.478 173.585 176.094 -0.052 0.000 1.028 21 V CA -2.445 59.846 62.300 -0.016 0.000 0.810 21 V CB 0.590 32.409 31.823 -0.006 0.000 1.043 21 V HN 0.748 nan 8.190 nan 0.000 0.453 22 P HA 0.076 nan 4.420 nan 0.000 0.260 22 P C -0.164 177.104 177.300 -0.053 0.000 1.172 22 P CA 0.719 63.786 63.100 -0.054 0.000 0.760 22 P CB 1.151 32.830 31.700 -0.035 0.000 0.773 23 V N 0.374 120.250 119.914 -0.062 0.000 2.962 23 V HA 0.717 4.836 4.120 -0.000 0.000 0.313 23 V C -0.269 175.793 176.094 -0.053 0.000 1.099 23 V CA -0.712 61.554 62.300 -0.056 0.000 0.971 23 V CB 2.052 33.840 31.823 -0.058 0.000 1.028 23 V HN 0.423 nan 8.190 nan 0.000 0.430 24 T N 2.216 116.740 114.554 -0.050 0.000 2.807 24 T HA 0.666 5.016 4.350 -0.000 0.000 0.279 24 T C -0.583 174.088 174.700 -0.048 0.000 0.993 24 T CA -0.251 61.821 62.100 -0.048 0.000 0.970 24 T CB 1.470 70.308 68.868 -0.049 0.000 0.950 24 T HN 0.740 nan 8.240 nan 0.000 0.441 25 V N 5.845 125.735 119.914 -0.039 0.000 2.481 25 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 25 V C -0.211 175.867 176.094 -0.027 0.000 1.042 25 V CA -0.793 61.488 62.300 -0.032 0.000 0.928 25 V CB 1.346 33.156 31.823 -0.023 0.000 0.986 25 V HN 0.683 nan 8.190 nan 0.000 0.462 26 I N 4.438 124.993 120.570 -0.026 0.000 2.957 26 I HA 0.487 4.657 4.170 -0.000 0.000 0.310 26 I C -0.594 175.529 176.117 0.011 0.000 1.063 26 I CA -0.889 60.398 61.300 -0.021 0.000 1.033 26 I CB 1.990 39.955 38.000 -0.058 0.000 1.230 26 I HN 0.448 nan 8.210 nan 0.000 0.447 27 L N 3.781 125.029 121.223 0.041 0.000 2.488 27 L HA 0.551 4.891 4.340 -0.000 0.000 0.250 27 L C 0.176 177.128 176.870 0.136 0.000 1.280 27 L CA -0.344 54.553 54.840 0.095 0.000 0.929 27 L CB 0.517 42.650 42.059 0.124 0.000 1.200 27 L HN 0.646 nan 8.230 nan 0.000 0.495 28 A N 2.862 125.718 122.820 0.060 0.000 3.051 28 A HA 0.566 4.886 4.320 -0.000 0.000 0.257 28 A C 1.123 178.782 177.584 0.124 0.000 1.785 28 A CA 0.209 52.248 52.037 0.002 0.000 1.420 28 A CB -1.356 17.655 19.000 0.019 0.000 1.063 28 A HN 0.726 nan 8.150 nan 0.000 0.630 29 G N 1.257 110.247 108.800 0.316 0.000 2.855 29 G HA2 0.300 4.260 3.960 -0.000 0.000 0.248 29 G HA3 0.300 4.260 3.960 -0.000 0.000 0.248 29 G C -2.480 172.592 174.900 0.286 0.000 1.243 29 G CA -0.727 44.569 45.100 0.327 0.000 0.881 29 G HN 0.404 nan 8.290 nan 0.000 0.598 30 P HA 0.138 nan 4.420 nan 0.000 0.265 30 P C -0.427 177.006 177.300 0.222 0.000 1.187 30 P CA 0.053 63.246 63.100 0.157 0.000 0.766 30 P CB 0.572 32.338 31.700 0.110 0.000 0.820 31 C N 5.736 125.136 119.300 0.167 0.000 2.409 31 C HA 0.301 4.761 4.460 -0.000 0.000 0.297 31 C C -2.298 172.768 174.990 0.127 0.000 1.083 31 C CA -1.618 57.508 59.018 0.181 0.000 1.515 31 C CB 0.348 28.146 27.740 0.097 0.000 1.869 31 C HN 0.496 nan 8.230 nan 0.000 0.413 32 P HA 0.002 nan 4.420 nan 0.000 0.261 32 P C 0.130 177.471 177.300 0.068 0.000 1.203 32 P CA 0.426 63.581 63.100 0.093 0.000 0.767 32 P CB 0.449 32.203 31.700 0.089 0.000 0.785 33 V N 5.879 125.825 119.914 0.053 0.000 2.446 33 V HA 0.036 4.156 4.120 -0.000 0.000 0.276 33 V C 0.976 177.013 176.094 -0.095 0.000 1.030 33 V CA 0.411 62.705 62.300 -0.010 0.000 1.033 33 V CB 0.507 32.330 31.823 0.000 0.000 0.993 33 V HN 0.436 nan 8.190 nan 0.000 0.477 34 V N 5.041 124.832 119.914 -0.204 0.000 3.542 34 V HA 0.460 4.580 4.120 -0.000 0.000 0.296 34 V C 0.102 175.614 176.094 -0.971 0.000 1.364 34 V CA 1.081 63.169 62.300 -0.352 0.000 1.118 34 V CB -0.947 30.805 31.823 -0.119 0.000 0.972 34 V HN 1.236 nan 8.190 nan 0.000 0.430 35 Q N -0.023 119.142 119.800 -1.058 0.000 2.978 35 Q HA 0.300 4.640 4.340 -0.000 0.000 0.207 35 Q C -1.320 174.410 176.000 -0.449 0.000 1.007 35 Q CA -0.649 54.500 55.803 -1.091 0.000 1.100 35 Q CB 0.715 29.088 28.738 -0.609 0.000 1.971 35 Q HN 0.428 nan 8.270 nan 0.000 0.536 36 R N 1.418 121.764 120.500 -0.255 0.000 2.523 36 R HA 0.658 4.997 4.340 -0.000 0.000 0.229 36 R C -0.499 175.761 176.300 -0.067 0.000 1.265 36 R CA -0.558 55.488 56.100 -0.089 0.000 1.081 36 R CB 0.684 30.978 30.300 -0.009 0.000 1.540 36 R HN 0.531 nan 8.270 nan 0.000 0.560 37 R N 0.402 120.875 120.500 -0.045 0.000 2.605 37 R HA 0.232 4.572 4.340 -0.000 0.000 0.291 37 R C -1.247 174.988 176.300 -0.108 0.000 1.226 37 R CA -0.508 55.524 56.100 -0.113 0.000 0.981 37 R CB 1.479 31.683 30.300 -0.160 0.000 1.215 37 R HN 0.873 nan 8.270 nan 0.000 0.428 38 T N -0.572 113.921 114.554 -0.101 0.000 2.909 38 T HA 0.310 4.660 4.350 -0.000 0.000 0.286 38 T C -1.841 172.798 174.700 -0.103 0.000 1.002 38 T CA -1.885 60.173 62.100 -0.071 0.000 1.074 38 T CB 1.794 70.639 68.868 -0.038 0.000 0.984 38 T HN 0.062 nan 8.240 nan 0.000 0.495 39 P HA -0.137 nan 4.420 nan 0.000 0.221 39 P C 1.471 178.736 177.300 -0.057 0.000 1.145 39 P CA 0.839 63.908 63.100 -0.052 0.000 0.795 39 P CB 0.155 31.847 31.700 -0.013 0.000 0.775 40 E N -0.336 119.833 120.200 -0.051 0.000 2.102 40 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 40 E C 1.603 178.170 176.600 -0.055 0.000 0.971 40 E CA 0.936 57.312 56.400 -0.041 0.000 0.821 40 E CB -0.601 29.084 29.700 -0.025 0.000 0.777 40 E HN 0.219 nan 8.360 nan 0.000 0.460 41 K N 0.864 121.222 120.400 -0.070 0.000 1.974 41 K HA -0.030 4.290 4.320 -0.000 0.000 0.211 41 K C 1.871 178.399 176.600 -0.120 0.000 1.039 41 K CA 1.576 57.816 56.287 -0.077 0.000 0.947 41 K CB 0.034 32.491 32.500 -0.072 0.000 0.735 41 K HN 0.049 nan 8.250 nan 0.000 0.441 42 D N -1.432 118.842 120.400 -0.211 0.000 2.333 42 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 42 D C 1.017 177.086 176.300 -0.385 0.000 0.984 42 D CA 0.999 54.788 54.000 -0.350 0.000 0.873 42 D CB 0.950 41.391 40.800 -0.599 0.000 0.935 42 D HN 0.547 nan 8.370 nan 0.000 0.521 43 G N 1.269 109.909 108.800 -0.266 0.000 2.225 43 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.254 43 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.254 43 G C 0.821 175.690 174.900 -0.052 0.000 0.988 43 G CA 0.793 45.812 45.100 -0.135 0.000 0.625 43 G HN 0.547 nan 8.290 nan 0.000 0.527 44 Y N -2.052 118.251 120.300 0.004 0.000 2.425 44 Y HA 0.535 5.085 4.550 -0.000 0.000 0.261 44 Y C 0.855 176.760 175.900 0.008 0.000 1.084 44 Y CA 0.251 58.355 58.100 0.006 0.000 1.248 44 Y CB 0.335 38.799 38.460 0.007 0.000 1.270 44 Y HN 0.571 nan 8.280 nan 0.000 0.524 45 T N 1.566 116.229 114.554 0.181 0.000 0.541 45 T HA 0.247 4.596 4.350 -0.000 0.000 0.774 45 T C -0.459 174.438 174.700 0.329 0.000 0.992 45 T CA 0.510 62.718 62.100 0.179 0.000 4.077 45 T CB -1.146 67.784 68.868 0.103 0.000 2.303 45 T HN 1.743 nan 8.240 nan 0.000 0.398 46 A N 1.510 124.447 122.820 0.194 0.000 2.492 46 A HA 0.502 4.822 4.320 -0.000 0.000 0.305 46 A C -1.164 176.489 177.584 0.115 0.000 0.896 46 A CA -0.349 51.796 52.037 0.180 0.000 0.550 46 A CB 0.096 19.231 19.000 0.225 0.000 1.464 46 A HN 1.676 nan 8.150 nan 0.000 0.494 47 V N 0.136 120.123 119.914 0.120 0.000 2.850 47 V HA 0.781 4.901 4.120 -0.000 0.000 0.315 47 V C 0.300 176.431 176.094 0.061 0.000 1.064 47 V CA -0.245 62.088 62.300 0.055 0.000 0.979 47 V CB 1.710 33.567 31.823 0.056 0.000 1.039 47 V HN 1.005 nan 8.190 nan 0.000 0.452 48 Q N 2.194 121.985 119.800 -0.015 0.000 2.413 48 Q HA 0.534 4.874 4.340 -0.000 0.000 0.258 48 Q C -1.981 174.000 176.000 -0.032 0.000 1.037 48 Q CA -0.654 55.135 55.803 -0.022 0.000 0.764 48 Q CB 1.148 29.846 28.738 -0.067 0.000 1.217 48 Q HN 0.624 nan 8.270 nan 0.000 0.490 49 L N 3.078 124.311 121.223 0.017 0.000 2.289 49 L HA 0.618 4.958 4.340 -0.000 0.000 0.285 49 L C 0.846 177.748 176.870 0.053 0.000 1.049 49 L CA -0.005 54.855 54.840 0.035 0.000 0.804 49 L CB 1.400 43.492 42.059 0.055 0.000 1.195 49 L HN 0.649 nan 8.230 nan 0.000 0.428 50 G N 1.542 110.387 108.800 0.075 0.000 2.525 50 G HA2 0.613 4.573 3.960 -0.000 0.000 0.287 50 G HA3 0.613 4.573 3.960 -0.000 0.000 0.287 50 G C -1.365 173.685 174.900 0.251 0.000 1.350 50 G CA -0.199 44.970 45.100 0.116 0.000 1.039 50 G HN 0.474 nan 8.290 nan 0.000 0.513 51 F N -2.001 117.956 119.950 0.011 0.000 2.769 51 F HA 0.441 4.967 4.527 -0.000 0.000 0.313 51 F C -1.507 174.300 175.800 0.012 0.000 1.146 51 F CA -1.108 56.901 58.000 0.014 0.000 0.934 51 F CB 1.081 40.089 39.000 0.013 0.000 1.283 51 F HN 0.634 nan 8.300 nan 0.000 0.443 52 L N 2.359 123.006 121.223 -0.959 0.000 0.616 52 L HA -0.143 4.197 4.340 -0.000 0.000 0.357 52 L C -2.143 174.546 176.870 -0.302 0.000 1.004 52 L CA -0.240 54.152 54.840 -0.748 0.000 1.223 52 L CB -1.216 40.498 42.059 -0.575 0.000 0.132 52 L HN 0.543 nan 8.230 nan 0.000 0.117 53 P HA -0.116 nan 4.420 nan 0.000 0.268 53 P C 0.183 177.437 177.300 -0.078 0.000 1.530 53 P CA 0.826 63.854 63.100 -0.120 0.000 1.123 53 P CB 0.096 31.733 31.700 -0.105 0.000 1.061 54 Q N 0.138 119.906 119.800 -0.054 0.000 3.244 54 Q HA -0.018 4.322 4.340 -0.000 0.000 0.189 54 Q C -0.512 175.470 176.000 -0.029 0.000 1.197 54 Q CA 0.385 56.168 55.803 -0.033 0.000 1.312 54 Q CB -0.272 28.450 28.738 -0.026 0.000 1.394 54 Q HN 0.359 nan 8.270 nan 0.000 0.724 55 N N -1.079 117.610 118.700 -0.018 0.000 6.361 55 N HA 0.049 4.789 4.740 -0.000 0.000 0.121 55 N C -2.938 172.568 175.510 -0.006 0.000 0.988 55 N CA -0.656 52.386 53.050 -0.012 0.000 1.162 55 N CB 0.933 39.414 38.487 -0.009 0.000 1.433 55 N HN 0.383 nan 8.380 nan 0.000 1.190 56 P HA 0.039 nan 4.420 nan 0.000 0.235 56 P C -0.692 176.607 177.300 -0.000 0.000 1.720 56 P CA 0.411 63.510 63.100 -0.003 0.000 1.003 56 P CB -0.334 31.364 31.700 -0.004 0.000 1.968 57 K N 0.603 121.004 120.400 0.002 0.000 3.177 57 K HA -0.243 4.077 4.320 -0.000 0.000 0.266 57 K C 0.679 177.282 176.600 0.004 0.000 0.937 57 K CA 0.231 56.521 56.287 0.005 0.000 0.702 57 K CB -0.779 31.725 32.500 0.006 0.000 1.365 57 K HN 0.415 nan 8.250 nan 0.000 0.466 58 R N 0.119 120.620 120.500 0.002 0.000 2.328 58 R HA 0.010 4.350 4.340 -0.000 0.000 0.200 58 R C 1.489 177.792 176.300 0.005 0.000 0.983 58 R CA 0.242 56.344 56.100 0.002 0.000 1.062 58 R CB 0.117 30.417 30.300 -0.001 0.000 0.956 58 R HN 0.240 nan 8.270 nan 0.000 0.479 59 V N 1.637 121.555 119.914 0.007 0.000 3.960 59 V HA -0.036 4.084 4.120 -0.000 0.000 0.274 59 V C 0.148 176.248 176.094 0.011 0.000 0.973 59 V CA 0.457 62.763 62.300 0.011 0.000 0.981 59 V CB 0.709 32.540 31.823 0.014 0.000 1.222 59 V HN 0.686 nan 8.190 nan 0.000 0.437 60 N N -0.747 117.961 118.700 0.014 0.000 3.235 60 N HA 0.003 4.743 4.740 -0.000 0.000 0.329 60 N C 0.720 176.240 175.510 0.017 0.000 1.303 60 N CA -0.005 53.053 53.050 0.014 0.000 0.820 60 N CB -0.122 38.372 38.487 0.011 0.000 1.833 60 N HN 0.622 nan 8.380 nan 0.000 0.370 61 R N 0.775 121.285 120.500 0.016 0.000 2.208 61 R HA -0.117 4.222 4.340 -0.000 0.000 0.262 61 R C -1.224 175.089 176.300 0.022 0.000 1.166 61 R CA 2.266 58.377 56.100 0.018 0.000 0.987 61 R CB -1.590 28.719 30.300 0.015 0.000 0.887 61 R HN 0.618 nan 8.270 nan 0.000 0.459 62 P HA 0.083 nan 4.420 nan 0.000 0.221 62 P C 0.737 178.053 177.300 0.027 0.000 1.854 62 P CA -0.038 63.076 63.100 0.023 0.000 0.985 62 P CB 0.201 31.912 31.700 0.018 0.000 1.711 63 L N 0.617 121.859 121.223 0.033 0.000 2.068 63 L HA 0.039 4.379 4.340 -0.000 0.000 0.204 63 L C 1.045 177.947 176.870 0.054 0.000 1.076 63 L CA 0.712 55.575 54.840 0.038 0.000 0.753 63 L CB -0.315 41.766 42.059 0.037 0.000 0.910 63 L HN 0.061 nan 8.230 nan 0.000 0.439 64 K N 0.712 121.151 120.400 0.065 0.000 4.430 64 K HA -0.205 4.115 4.320 -0.000 0.000 0.283 64 K C 0.558 177.234 176.600 0.128 0.000 0.845 64 K CA 0.361 56.706 56.287 0.097 0.000 0.819 64 K CB -1.391 31.150 32.500 0.068 0.000 1.735 64 K HN 0.573 nan 8.250 nan 0.000 0.429 65 G N 1.193 110.070 108.800 0.128 0.000 2.880 65 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.209 65 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.209 65 G C 0.902 175.917 174.900 0.192 0.000 1.157 65 G CA 0.722 45.899 45.100 0.129 0.000 0.779 65 G HN 0.898 nan 8.290 nan 0.000 0.539 66 H N -0.070 119.057 119.070 0.095 0.000 2.277 66 H HA -0.237 4.319 4.556 -0.000 0.000 0.281 66 H C 0.136 175.519 175.328 0.092 0.000 1.125 66 H CA 1.367 57.470 56.048 0.092 0.000 1.165 66 H CB -0.316 29.533 29.762 0.146 0.000 1.364 66 H HN 0.241 nan 8.280 nan 0.000 0.489 67 F N -0.133 120.018 119.950 0.335 0.000 2.456 67 F HA 0.228 4.754 4.527 -0.000 0.000 0.358 67 F C 1.493 177.354 175.800 0.102 0.000 1.095 67 F CA 0.127 58.257 58.000 0.217 0.000 1.216 67 F CB 0.705 39.786 39.000 0.136 0.000 1.125 67 F HN 0.398 nan 8.300 nan 0.000 0.549 68 A N 4.222 127.128 122.820 0.143 0.000 1.915 68 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 68 A C 2.129 179.788 177.584 0.125 0.000 1.198 68 A CA 1.976 54.067 52.037 0.090 0.000 0.647 68 A CB -0.715 18.310 19.000 0.041 0.000 0.825 68 A HN 0.823 nan 8.150 nan 0.000 0.456 69 K N -0.143 120.364 120.400 0.180 0.000 2.589 69 K HA -0.047 4.273 4.320 -0.000 0.000 0.195 69 K C 1.701 178.370 176.600 0.115 0.000 1.042 69 K CA 0.445 56.816 56.287 0.140 0.000 0.940 69 K CB -0.416 32.176 32.500 0.153 0.000 0.776 69 K HN 0.553 nan 8.250 nan 0.000 0.487 70 A N 1.554 124.450 122.820 0.127 0.000 2.148 70 A HA -0.124 4.196 4.320 -0.000 0.000 0.222 70 A C 1.352 178.975 177.584 0.066 0.000 1.161 70 A CA 1.075 53.171 52.037 0.099 0.000 0.662 70 A CB -0.975 18.082 19.000 0.096 0.000 0.799 70 A HN 0.407 nan 8.150 nan 0.000 0.466 71 G N -0.025 108.812 108.800 0.061 0.000 2.420 71 G HA2 0.219 4.178 3.960 -0.000 0.000 0.273 71 G HA3 0.219 4.178 3.960 -0.000 0.000 0.273 71 G C 0.346 175.267 174.900 0.034 0.000 0.671 71 G CA 0.288 45.413 45.100 0.043 0.000 1.054 71 G HN 1.093 nan 8.290 nan 0.000 0.295 72 V N 1.560 121.489 119.914 0.025 0.000 5.908 72 V HA -0.233 3.887 4.120 -0.000 0.000 0.169 72 V C 1.162 177.266 176.094 0.017 0.000 0.736 72 V CA 1.243 63.553 62.300 0.016 0.000 0.590 72 V CB -1.406 30.420 31.823 0.005 0.000 0.574 72 V HN 1.119 nan 8.190 nan 0.000 0.390 73 E N 7.293 127.508 120.200 0.025 0.000 3.142 73 E HA -0.091 4.259 4.350 -0.000 0.000 0.276 73 E C -1.583 175.024 176.600 0.011 0.000 0.887 73 E CA -0.438 55.977 56.400 0.026 0.000 0.975 73 E CB 0.401 30.117 29.700 0.027 0.000 0.937 73 E HN 0.621 nan 8.360 nan 0.000 0.516 74 P HA -0.043 nan 4.420 nan 0.000 0.276 74 P C 0.307 177.598 177.300 -0.015 0.000 1.235 74 P CA -0.264 62.830 63.100 -0.010 0.000 0.772 74 P CB 0.898 32.609 31.700 0.018 0.000 0.871 75 V N 4.943 124.829 119.914 -0.047 0.000 2.279 75 V HA -0.220 3.900 4.120 -0.000 0.000 0.136 75 V C 1.574 177.661 176.094 -0.013 0.000 0.726 75 V CA 0.749 63.026 62.300 -0.038 0.000 1.184 75 V CB -1.167 30.616 31.823 -0.067 0.000 0.757 75 V HN 0.612 nan 8.190 nan 0.000 0.443 76 R N 1.192 121.685 120.500 -0.012 0.000 4.240 76 R HA -0.061 4.279 4.340 -0.000 0.000 0.255 76 R C 0.458 176.791 176.300 0.054 0.000 0.494 76 R CA 0.462 56.575 56.100 0.022 0.000 0.974 76 R CB -1.422 28.896 30.300 0.032 0.000 0.920 76 R HN 0.420 nan 8.270 nan 0.000 0.309 77 I N 0.468 121.063 120.570 0.041 0.000 3.190 77 I HA -0.430 3.740 4.170 -0.000 0.000 0.201 77 I C 0.570 176.732 176.117 0.074 0.000 1.321 77 I CA 1.191 62.519 61.300 0.047 0.000 0.994 77 I CB -0.637 37.385 38.000 0.037 0.000 1.595 77 I HN 0.540 nan 8.210 nan 0.000 0.939 78 L N -1.630 119.629 121.223 0.059 0.000 2.506 78 L HA 0.843 5.183 4.340 -0.000 0.000 0.257 78 L C -0.845 176.047 176.870 0.035 0.000 0.964 78 L CA -1.156 53.721 54.840 0.062 0.000 0.836 78 L CB 2.163 44.248 42.059 0.043 0.000 1.384 78 L HN 0.426 nan 8.230 nan 0.000 0.410 79 R N 0.460 120.977 120.500 0.028 0.000 2.854 79 R HA 0.582 4.921 4.340 -0.000 0.000 0.271 79 R C -0.793 175.514 176.300 0.012 0.000 0.996 79 R CA -0.678 55.429 56.100 0.011 0.000 0.961 79 R CB 1.781 32.078 30.300 -0.005 0.000 1.182 79 R HN 0.679 nan 8.270 nan 0.000 0.479 80 E N 1.125 121.332 120.200 0.012 0.000 2.312 80 E HA 0.238 4.588 4.350 -0.000 0.000 0.259 80 E C 0.274 176.892 176.600 0.031 0.000 1.122 80 E CA -0.447 55.972 56.400 0.032 0.000 0.922 80 E CB 0.910 30.631 29.700 0.035 0.000 1.109 80 E HN 0.310 nan 8.360 nan 0.000 0.442 81 I N 0.720 121.340 120.570 0.083 0.000 4.240 81 I HA 0.092 4.262 4.170 -0.000 0.000 0.331 81 I C 0.146 176.321 176.117 0.095 0.000 1.381 81 I CA -0.135 61.215 61.300 0.083 0.000 1.136 81 I CB -0.247 37.859 38.000 0.178 0.000 1.137 81 I HN 0.471 nan 8.210 nan 0.000 0.411 82 R N 2.516 123.066 120.500 0.083 0.000 1.711 82 R HA -0.227 4.113 4.340 -0.000 0.000 0.305 82 R C -0.464 175.913 176.300 0.127 0.000 1.357 82 R CA 0.648 56.778 56.100 0.050 0.000 1.372 82 R CB -0.666 29.605 30.300 -0.048 0.000 3.682 82 R HN 0.371 nan 8.270 nan 0.000 0.359 83 D N 0.853 121.325 120.400 0.119 0.000 3.126 83 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 83 D C 0.083 176.523 176.300 0.232 0.000 1.254 83 D CA 2.198 56.278 54.000 0.134 0.000 0.785 83 D CB -0.979 39.871 40.800 0.084 0.000 0.861 83 D HN 0.435 nan 8.370 nan 0.000 0.392 84 F N 0.784 120.748 119.950 0.024 0.000 2.643 84 F HA 0.283 4.810 4.527 -0.000 0.000 0.310 84 F C -2.107 173.702 175.800 0.015 0.000 1.017 84 F CA -0.953 57.055 58.000 0.013 0.000 1.019 84 F CB 0.863 39.867 39.000 0.006 0.000 1.269 84 F HN 0.012 nan 8.300 nan 0.000 0.513 85 N N 6.451 124.642 118.700 -0.848 0.000 2.406 85 N HA 0.729 5.469 4.740 -0.000 0.000 0.283 85 N C -3.361 171.710 175.510 -0.732 0.000 1.074 85 N CA -1.160 51.447 53.050 -0.739 0.000 0.916 85 N CB 3.109 41.421 38.487 -0.291 0.000 1.639 85 N HN 0.521 nan 8.380 nan 0.000 0.485 86 P HA 0.394 nan 4.420 nan 0.000 0.288 86 P C -0.770 176.437 177.300 -0.154 0.000 1.297 86 P CA -0.452 62.454 63.100 -0.323 0.000 0.864 86 P CB 1.030 32.592 31.700 -0.230 0.000 1.237 87 E N -0.437 119.713 120.200 -0.084 0.000 3.079 87 E HA 0.173 4.523 4.350 -0.000 0.000 0.267 87 E C 0.757 177.346 176.600 -0.019 0.000 1.509 87 E CA -0.355 56.019 56.400 -0.042 0.000 1.630 87 E CB -1.639 28.045 29.700 -0.026 0.000 1.373 87 E HN 0.645 nan 8.360 nan 0.000 0.439 88 G N 2.264 111.050 108.800 -0.024 0.000 2.040 88 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.246 88 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.246 88 G C -0.427 174.503 174.900 0.050 0.000 0.758 88 G CA 0.974 46.085 45.100 0.020 0.000 1.069 88 G HN 0.561 nan 8.290 nan 0.000 0.367 89 D N -0.259 120.166 120.400 0.042 0.000 3.250 89 D HA 0.365 5.005 4.640 -0.000 0.000 0.252 89 D C 0.086 176.416 176.300 0.051 0.000 1.342 89 D CA 0.707 54.738 54.000 0.052 0.000 0.807 89 D CB -0.155 40.668 40.800 0.038 0.000 1.449 89 D HN 0.475 nan 8.370 nan 0.000 0.610 90 T N -0.902 113.689 114.554 0.062 0.000 0.542 90 T HA -0.093 4.257 4.350 -0.000 0.000 0.774 90 T C -0.394 174.344 174.700 0.063 0.000 0.992 90 T CA -0.160 61.980 62.100 0.067 0.000 4.076 90 T CB -0.313 68.594 68.868 0.064 0.000 2.303 90 T HN 0.066 nan 8.240 nan 0.000 0.398 91 V N 4.553 124.512 119.914 0.076 0.000 2.334 91 V HA 0.638 4.758 4.120 -0.000 0.000 0.281 91 V C 0.770 176.899 176.094 0.058 0.000 1.016 91 V CA -0.381 61.962 62.300 0.072 0.000 0.832 91 V CB 1.653 33.541 31.823 0.108 0.000 0.999 91 V HN 1.145 nan 8.190 nan 0.000 0.439 92 T N 1.520 116.096 114.554 0.036 0.000 2.950 92 T HA 0.446 4.795 4.350 -0.000 0.000 0.288 92 T C 1.232 175.951 174.700 0.033 0.000 1.035 92 T CA -0.673 61.455 62.100 0.047 0.000 1.028 92 T CB 1.899 70.793 68.868 0.044 0.000 1.109 92 T HN 0.092 nan 8.240 nan 0.000 0.514 93 V N 1.206 121.168 119.914 0.079 0.000 2.527 93 V HA -0.196 3.924 4.120 -0.000 0.000 0.255 93 V C 2.308 178.447 176.094 0.075 0.000 1.081 93 V CA 1.779 64.160 62.300 0.136 0.000 1.092 93 V CB -1.035 30.868 31.823 0.132 0.000 0.673 93 V HN 0.894 nan 8.190 nan 0.000 0.470 94 E N -0.391 119.821 120.200 0.021 0.000 2.516 94 E HA -0.185 4.165 4.350 -0.000 0.000 0.206 94 E C 1.674 178.224 176.600 -0.084 0.000 1.107 94 E CA 0.715 57.111 56.400 -0.007 0.000 0.903 94 E CB -0.254 29.445 29.700 -0.001 0.000 0.838 94 E HN 0.504 nan 8.360 nan 0.000 0.574 95 I N -0.243 120.196 120.570 -0.218 0.000 2.852 95 I HA -0.022 4.148 4.170 -0.000 0.000 0.264 95 I C 0.496 176.257 176.117 -0.593 0.000 1.179 95 I CA 0.428 61.430 61.300 -0.497 0.000 1.480 95 I CB 0.080 37.565 38.000 -0.859 0.000 1.111 95 I HN -0.109 nan 8.210 nan 0.000 0.441 96 F N 0.966 120.914 119.950 -0.004 0.000 2.469 96 F HA 0.498 5.025 4.527 -0.000 0.000 0.332 96 F C 0.558 176.356 175.800 -0.003 0.000 1.103 96 F CA -0.938 57.056 58.000 -0.010 0.000 0.979 96 F CB 0.888 39.873 39.000 -0.024 0.000 1.137 96 F HN -0.354 nan 8.300 nan 0.000 0.463 97 K N 2.505 123.002 120.400 0.162 0.000 2.156 97 K HA 0.432 4.752 4.320 -0.000 0.000 0.250 97 K C -2.726 173.925 176.600 0.085 0.000 0.955 97 K CA -1.986 54.358 56.287 0.094 0.000 0.855 97 K CB 1.756 34.291 32.500 0.058 0.000 1.101 97 K HN 0.195 nan 8.250 nan 0.000 0.434 98 P HA -0.007 nan 4.420 nan 0.000 0.260 98 P C 0.370 177.690 177.300 0.034 0.000 1.207 98 P CA 0.831 63.955 63.100 0.039 0.000 0.780 98 P CB 0.236 31.954 31.700 0.030 0.000 0.789 99 G N 2.636 111.453 108.800 0.029 0.000 3.514 99 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.197 99 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.197 99 G C -0.066 174.848 174.900 0.023 0.000 1.098 99 G CA -0.472 44.642 45.100 0.024 0.000 0.884 99 G HN 0.470 nan 8.290 nan 0.000 0.433 100 E N 1.588 121.812 120.200 0.041 0.000 2.436 100 E HA 0.369 4.719 4.350 -0.000 0.000 0.262 100 E C 0.185 176.787 176.600 0.004 0.000 1.063 100 E CA 0.242 56.669 56.400 0.045 0.000 0.944 100 E CB 0.571 30.336 29.700 0.110 0.000 0.950 100 E HN 0.331 nan 8.360 nan 0.000 0.444 101 R N 0.799 121.296 120.500 -0.006 0.000 2.720 101 R HA 0.577 4.917 4.340 -0.000 0.000 0.272 101 R C -0.291 175.974 176.300 -0.058 0.000 0.991 101 R CA -0.708 55.371 56.100 -0.035 0.000 1.010 101 R CB 1.362 31.648 30.300 -0.022 0.000 1.141 101 R HN 0.347 nan 8.270 nan 0.000 0.494 102 V N -1.880 117.978 119.914 -0.094 0.000 3.182 102 V HA 0.452 4.571 4.120 -0.000 0.000 0.308 102 V C -1.207 174.824 176.094 -0.105 0.000 1.240 102 V CA -1.259 60.967 62.300 -0.124 0.000 1.063 102 V CB 2.404 34.078 31.823 -0.248 0.000 1.076 102 V HN 0.525 nan 8.190 nan 0.000 0.446 103 D N 1.012 121.348 120.400 -0.107 0.000 2.349 103 D HA 0.652 5.292 4.640 -0.000 0.000 0.232 103 D C -0.731 175.507 176.300 -0.104 0.000 1.071 103 D CA -0.013 53.935 54.000 -0.086 0.000 0.832 103 D CB 1.768 42.528 40.800 -0.067 0.000 1.086 103 D HN 0.485 nan 8.370 nan 0.000 0.504 104 V N 2.714 122.572 119.914 -0.093 0.000 2.417 104 V HA 0.447 4.566 4.120 -0.000 0.000 0.291 104 V C 0.139 176.190 176.094 -0.071 0.000 1.024 104 V CA -0.484 61.759 62.300 -0.095 0.000 0.861 104 V CB 1.922 33.684 31.823 -0.102 0.000 0.985 104 V HN 0.505 nan 8.190 nan 0.000 0.436 105 T N 3.668 118.179 114.554 -0.071 0.000 2.797 105 T HA 0.806 5.156 4.350 -0.000 0.000 0.279 105 T C 0.322 174.990 174.700 -0.052 0.000 0.991 105 T CA -0.306 61.761 62.100 -0.055 0.000 0.979 105 T CB 1.764 70.599 68.868 -0.055 0.000 0.943 105 T HN 0.996 nan 8.240 nan 0.000 0.444 106 G N 0.890 109.666 108.800 -0.041 0.000 2.749 106 G HA2 0.623 4.583 3.960 -0.000 0.000 0.300 106 G HA3 0.623 4.583 3.960 -0.000 0.000 0.300 106 G C -1.298 173.585 174.900 -0.030 0.000 1.352 106 G CA -0.799 44.279 45.100 -0.036 0.000 0.789 106 G HN 0.575 nan 8.290 nan 0.000 0.509 107 T N 1.386 115.923 114.554 -0.028 0.000 2.963 107 T HA 0.526 4.876 4.350 -0.000 0.000 0.343 107 T C 0.644 175.319 174.700 -0.042 0.000 1.146 107 T CA -0.156 61.928 62.100 -0.027 0.000 1.016 107 T CB 0.621 69.478 68.868 -0.018 0.000 1.046 107 T HN 1.056 nan 8.240 nan 0.000 0.496 108 S N 3.292 118.960 115.700 -0.054 0.000 2.537 108 S HA 0.025 4.495 4.470 -0.000 0.000 0.280 108 S C 0.278 174.813 174.600 -0.109 0.000 1.335 108 S CA -0.341 57.806 58.200 -0.087 0.000 1.025 108 S CB 0.310 63.442 63.200 -0.113 0.000 0.836 108 S HN 0.594 nan 8.310 nan 0.000 0.523 109 K N 0.782 121.102 120.400 -0.133 0.000 2.295 109 K HA 0.299 4.619 4.320 -0.000 0.000 0.270 109 K C 0.668 177.141 176.600 -0.212 0.000 1.011 109 K CA 0.329 56.532 56.287 -0.140 0.000 0.953 109 K CB 0.381 32.806 32.500 -0.125 0.000 0.956 109 K HN 0.801 nan 8.250 nan 0.000 0.477 110 G N 2.251 110.941 108.800 -0.183 0.000 2.393 110 G HA2 0.108 4.068 3.960 -0.000 0.000 0.311 110 G HA3 0.108 4.068 3.960 -0.000 0.000 0.311 110 G C 0.221 174.968 174.900 -0.255 0.000 1.067 110 G CA -0.529 44.423 45.100 -0.247 0.000 1.000 110 G HN 0.617 nan 8.290 nan 0.000 0.422 111 R N 2.673 122.966 120.500 -0.345 0.000 2.356 111 R HA 0.254 4.594 4.340 -0.000 0.000 0.234 111 R C 1.794 177.984 176.300 -0.183 0.000 0.929 111 R CA 0.172 56.134 56.100 -0.230 0.000 1.084 111 R CB 0.223 30.384 30.300 -0.231 0.000 1.105 111 R HN 0.766 nan 8.270 nan 0.000 0.515 112 G N 2.423 111.039 108.800 -0.307 0.000 2.627 112 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.312 112 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.312 112 G C -0.185 174.664 174.900 -0.085 0.000 1.299 112 G CA 0.199 45.140 45.100 -0.265 0.000 0.989 112 G HN 0.455 nan 8.290 nan 0.000 0.547 113 F N 2.861 122.763 119.950 -0.081 0.000 2.619 113 F HA 0.527 5.054 4.527 -0.000 0.000 0.350 113 F C 0.899 176.679 175.800 -0.033 0.000 1.259 113 F CA -0.226 57.763 58.000 -0.019 0.000 1.204 113 F CB -0.415 38.588 39.000 0.006 0.000 1.556 113 F HN 0.675 nan 8.300 nan 0.000 0.650 114 A N 4.548 127.546 122.820 0.297 0.000 2.249 114 A HA 0.582 4.902 4.320 -0.000 0.000 0.314 114 A C 0.490 178.150 177.584 0.127 0.000 1.290 114 A CA -0.223 51.906 52.037 0.154 0.000 0.893 114 A CB 0.394 19.457 19.000 0.104 0.000 1.165 114 A HN 0.780 nan 8.150 nan 0.000 0.530 115 G N 0.566 109.425 108.800 0.098 0.000 2.716 115 G HA2 0.374 4.334 3.960 -0.000 0.000 0.251 115 G HA3 0.374 4.334 3.960 -0.000 0.000 0.251 115 G C 0.424 175.275 174.900 -0.082 0.000 1.224 115 G CA -0.047 45.084 45.100 0.051 0.000 0.891 115 G HN 1.237 nan 8.290 nan 0.000 0.561 116 V N 2.107 121.944 119.914 -0.127 0.000 2.928 116 V HA 0.249 4.369 4.120 -0.000 0.000 0.307 116 V C 0.719 176.696 176.094 -0.195 0.000 1.105 116 V CA 1.543 63.672 62.300 -0.284 0.000 1.223 116 V CB 0.329 31.872 31.823 -0.467 0.000 0.930 116 V HN 1.529 nan 8.190 nan 0.000 0.499 117 M N 6.096 125.582 119.600 -0.189 0.000 3.929 117 M HA -0.116 4.364 4.480 -0.000 0.000 0.159 117 M C -0.197 176.069 176.300 -0.057 0.000 1.508 117 M CA 1.353 56.651 55.300 -0.004 0.000 1.059 117 M CB -1.071 31.579 32.600 0.083 0.000 1.337 117 M HN 0.916 nan 8.290 nan 0.000 0.317 118 K N 1.108 121.443 120.400 -0.108 0.000 5.058 118 K HA -0.006 4.314 4.320 -0.000 0.000 0.353 118 K C 0.894 177.283 176.600 -0.352 0.000 1.391 118 K CA 0.897 57.113 56.287 -0.118 0.000 1.622 118 K CB -1.074 31.381 32.500 -0.075 0.000 1.210 118 K HN 0.665 nan 8.250 nan 0.000 0.384 119 R N 0.019 120.159 120.500 -0.601 0.000 2.066 119 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 119 R C 0.916 176.406 176.300 -1.350 0.000 1.131 119 R CA 2.139 57.455 56.100 -1.306 0.000 0.955 119 R CB -0.098 29.542 30.300 -1.100 0.000 0.851 119 R HN 0.424 nan 8.270 nan 0.000 0.432 120 W N -0.386 120.710 121.300 -0.340 0.000 2.252 120 W HA 0.337 4.996 4.660 -0.000 0.000 0.338 120 W C -0.101 176.469 176.519 0.086 0.000 0.914 120 W CA -0.634 56.601 57.345 -0.183 0.000 1.754 120 W CB -0.068 29.204 29.460 -0.313 0.000 1.135 120 W HN 0.193 nan 8.180 nan 0.000 0.531 121 N N 0.276 119.077 118.700 0.167 0.000 2.693 121 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 121 N C -0.433 175.301 175.510 0.375 0.000 1.119 121 N CA 0.056 53.239 53.050 0.221 0.000 0.717 121 N CB -1.032 37.564 38.487 0.182 0.000 1.071 121 N HN -0.038 nan 8.380 nan 0.000 0.555 122 F N 0.504 120.508 119.950 0.091 0.000 2.518 122 F HA 0.217 4.744 4.527 -0.000 0.000 0.359 122 F C 1.772 177.608 175.800 0.059 0.000 1.118 122 F CA -0.278 57.769 58.000 0.078 0.000 1.287 122 F CB 0.305 39.357 39.000 0.087 0.000 1.132 122 F HN 0.064 nan 8.300 nan 0.000 0.587 123 A N 2.704 125.641 122.820 0.195 0.000 2.119 123 A HA 0.328 4.648 4.320 -0.000 0.000 0.217 123 A C 1.579 179.247 177.584 0.139 0.000 1.153 123 A CA 0.868 52.979 52.037 0.123 0.000 0.692 123 A CB -1.268 17.766 19.000 0.056 0.000 0.799 123 A HN 1.293 nan 8.150 nan 0.000 0.458 124 G N -1.711 107.204 108.800 0.192 0.000 2.641 124 G HA2 0.141 4.101 3.960 -0.000 0.000 0.254 124 G HA3 0.141 4.101 3.960 -0.000 0.000 0.254 124 G C 0.555 175.542 174.900 0.145 0.000 1.315 124 G CA -0.121 45.093 45.100 0.189 0.000 0.907 124 G HN 1.427 nan 8.290 nan 0.000 0.572 125 G N -0.476 108.420 108.800 0.161 0.000 2.557 125 G HA2 0.692 4.652 3.960 -0.000 0.000 0.292 125 G HA3 0.692 4.652 3.960 -0.000 0.000 0.292 125 G C -2.595 172.398 174.900 0.154 0.000 1.237 125 G CA -0.440 44.745 45.100 0.142 0.000 0.978 125 G HN 0.681 nan 8.290 nan 0.000 0.498 126 P HA 0.308 nan 4.420 nan 0.000 0.290 126 P C -0.404 176.985 177.300 0.147 0.000 1.276 126 P CA -0.479 62.683 63.100 0.103 0.000 0.808 126 P CB 1.684 33.410 31.700 0.043 0.000 0.966 127 D N -0.325 120.095 120.400 0.034 0.000 2.219 127 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 127 D C 1.107 177.427 176.300 0.034 0.000 0.970 127 D CA 1.375 55.308 54.000 -0.112 0.000 0.851 127 D CB 0.049 40.775 40.800 -0.122 0.000 0.943 127 D HN 0.425 nan 8.370 nan 0.000 0.488 128 S N -2.036 113.751 115.700 0.144 0.000 2.837 128 S HA 0.458 4.928 4.470 -0.000 0.000 0.314 128 S C 0.428 175.245 174.600 0.361 0.000 1.098 128 S CA -0.410 57.917 58.200 0.211 0.000 0.903 128 S CB 1.809 65.107 63.200 0.163 0.000 1.310 128 S HN 0.140 nan 8.310 nan 0.000 0.581 129 H N 0.298 119.380 119.070 0.020 0.000 1.455 129 H HA -0.203 4.353 4.556 -0.000 0.000 0.090 129 H C 1.087 176.438 175.328 0.038 0.000 0.566 129 H CA 1.681 57.742 56.048 0.021 0.000 1.901 129 H CB -2.144 27.630 29.762 0.021 0.000 2.257 129 H HN 1.130 nan 8.280 nan 0.000 0.961 130 G N 2.002 110.933 108.800 0.218 0.000 2.321 130 G HA2 0.325 4.284 3.960 -0.000 0.000 0.237 130 G HA3 0.325 4.284 3.960 -0.000 0.000 0.237 130 G C 0.678 175.669 174.900 0.151 0.000 1.282 130 G CA 0.551 45.731 45.100 0.133 0.000 0.886 130 G HN 0.894 nan 8.290 nan 0.000 0.528 131 A N 1.520 124.404 122.820 0.107 0.000 2.557 131 A HA 0.124 4.444 4.320 -0.000 0.000 0.257 131 A C 0.681 178.379 177.584 0.190 0.000 1.148 131 A CA 0.593 52.698 52.037 0.113 0.000 0.850 131 A CB 0.028 19.059 19.000 0.053 0.000 1.089 131 A HN 1.064 nan 8.150 nan 0.000 0.525 132 H N -0.115 118.964 119.070 0.016 0.000 2.607 132 H HA 0.447 5.003 4.556 -0.000 0.000 0.248 132 H C -0.604 174.619 175.328 -0.175 0.000 1.355 132 H CA -0.283 55.774 56.048 0.014 0.000 1.524 132 H CB -0.201 29.652 29.762 0.152 0.000 1.563 132 H HN 0.731 nan 8.280 nan 0.000 0.509 133 K N 3.959 124.062 120.400 -0.496 0.000 2.612 133 K HA 0.077 4.396 4.320 -0.000 0.000 0.177 133 K C -0.211 175.960 176.600 -0.715 0.000 1.333 133 K CA 0.064 56.016 56.287 -0.558 0.000 1.120 133 K CB 0.872 33.193 32.500 -0.298 0.000 1.121 133 K HN 0.360 nan 8.250 nan 0.000 0.556 134 I N -0.868 119.248 120.570 -0.758 0.000 2.926 134 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 134 I C -0.162 175.790 176.117 -0.276 0.000 1.463 134 I CA -0.246 60.681 61.300 -0.621 0.000 0.892 134 I CB -0.459 37.328 38.000 -0.355 0.000 1.874 134 I HN 0.046 nan 8.210 nan 0.000 0.620 135 H N 3.424 122.482 119.070 -0.020 0.000 2.439 135 H HA 0.325 4.881 4.556 -0.000 0.000 0.299 135 H C 0.712 176.103 175.328 0.104 0.000 1.033 135 H CA 0.742 56.815 56.048 0.041 0.000 1.348 135 H CB 0.511 30.281 29.762 0.013 0.000 1.449 135 H HN 0.530 nan 8.280 nan 0.000 0.544 136 R N 0.904 121.559 120.500 0.258 0.000 2.633 136 R HA 0.179 4.519 4.340 -0.000 0.000 0.348 136 R C -0.274 176.131 176.300 0.175 0.000 1.100 136 R CA -0.139 56.078 56.100 0.195 0.000 1.068 136 R CB 0.502 30.880 30.300 0.131 0.000 1.351 136 R HN 0.311 nan 8.270 nan 0.000 0.575 137 H N 1.946 121.051 119.070 0.058 0.000 2.582 137 H HA 0.087 4.643 4.556 -0.000 0.000 0.345 137 H C -1.208 174.200 175.328 0.132 0.000 1.104 137 H CA -1.730 54.355 56.048 0.061 0.000 1.390 137 H CB 1.701 31.474 29.762 0.018 0.000 1.461 137 H HN -0.056 nan 8.280 nan 0.000 0.551 138 P HA -0.145 nan 4.420 nan 0.000 0.218 138 P C 0.910 178.372 177.300 0.271 0.000 1.146 138 P CA 1.555 64.820 63.100 0.275 0.000 0.813 138 P CB 0.757 32.542 31.700 0.142 0.000 0.778 139 G N -0.018 108.897 108.800 0.190 0.000 2.513 139 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.227 139 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.227 139 G C -0.338 174.612 174.900 0.084 0.000 1.176 139 G CA 0.088 45.261 45.100 0.122 0.000 0.967 139 G HN 0.627 nan 8.290 nan 0.000 0.587 140 S N 0.102 115.827 115.700 0.042 0.000 2.554 140 S HA 0.651 5.121 4.470 -0.000 0.000 0.278 140 S C 1.068 175.670 174.600 0.002 0.000 1.242 140 S CA 0.089 58.298 58.200 0.016 0.000 1.051 140 S CB 1.137 64.334 63.200 -0.006 0.000 0.986 140 S HN 1.677 nan 8.310 nan 0.000 0.502 141 I N 0.481 121.039 120.570 -0.020 0.000 3.877 141 I HA 0.688 4.858 4.170 -0.000 0.000 0.332 141 I C 0.655 176.686 176.117 -0.143 0.000 1.525 141 I CA -0.585 60.680 61.300 -0.058 0.000 1.146 141 I CB -0.208 37.767 38.000 -0.042 0.000 1.137 141 I HN 0.824 nan 8.210 nan 0.000 0.424 142 G N 0.568 109.288 108.800 -0.134 0.000 2.321 142 G HA2 0.230 4.190 3.960 -0.000 0.000 0.296 142 G HA3 0.230 4.190 3.960 -0.000 0.000 0.296 142 G C -1.665 173.172 174.900 -0.106 0.000 1.287 142 G CA -0.822 44.165 45.100 -0.187 0.000 0.846 142 G HN 0.278 nan 8.290 nan 0.000 0.508 143 N N -0.985 117.660 118.700 -0.093 0.000 2.786 143 N HA 0.578 5.318 4.740 -0.000 0.000 0.315 143 N C 0.987 176.477 175.510 -0.033 0.000 1.359 143 N CA -0.904 52.121 53.050 -0.042 0.000 0.846 143 N CB 0.728 39.204 38.487 -0.017 0.000 1.117 143 N HN 0.314 nan 8.380 nan 0.000 0.541 144 R N 0.804 121.293 120.500 -0.018 0.000 1.364 144 R HA 0.259 4.599 4.340 -0.000 0.000 0.097 144 R C 1.518 177.811 176.300 -0.012 0.000 0.962 144 R CA -0.106 55.986 56.100 -0.014 0.000 1.960 144 R CB -0.436 29.860 30.300 -0.007 0.000 1.053 144 R HN 0.328 nan 8.270 nan 0.000 0.714 145 K N 0.710 121.107 120.400 -0.006 0.000 2.034 145 K HA -0.114 4.206 4.320 -0.000 0.000 0.214 145 K C 0.803 177.403 176.600 0.001 0.000 1.051 145 K CA 1.742 58.028 56.287 -0.002 0.000 0.931 145 K CB -0.689 31.811 32.500 0.000 0.000 0.715 145 K HN 0.647 nan 8.250 nan 0.000 0.446 146 T N -0.218 114.339 114.554 0.006 0.000 2.770 146 T HA 0.312 4.662 4.350 -0.000 0.000 0.283 146 T C -1.582 173.131 174.700 0.023 0.000 0.988 146 T CA -1.824 60.286 62.100 0.015 0.000 0.957 146 T CB 2.102 70.981 68.868 0.017 0.000 0.930 146 T HN -0.080 nan 8.240 nan 0.000 0.443 147 P HA 0.077 nan 4.420 nan 0.000 0.217 147 P C 1.142 178.451 177.300 0.014 0.000 1.150 147 P CA 1.400 64.528 63.100 0.045 0.000 0.832 147 P CB -0.515 31.243 31.700 0.097 0.000 0.787 148 G N 1.455 110.249 108.800 -0.010 0.000 2.298 148 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.287 148 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.287 148 G C 0.068 174.956 174.900 -0.021 0.000 1.075 148 G CA 0.373 45.463 45.100 -0.016 0.000 0.960 148 G HN 0.844 nan 8.290 nan 0.000 0.502 149 R N -3.048 117.425 120.500 -0.045 0.000 2.993 149 R HA 0.535 4.874 4.340 -0.000 0.000 0.288 149 R C -1.315 174.916 176.300 -0.115 0.000 0.982 149 R CA -0.514 55.557 56.100 -0.048 0.000 0.832 149 R CB 0.397 30.691 30.300 -0.010 0.000 1.340 149 R HN 0.643 nan 8.270 nan 0.000 0.516 150 V N 0.737 120.581 119.914 -0.116 0.000 2.881 150 V HA 0.498 4.618 4.120 -0.000 0.000 0.316 150 V C -0.018 176.013 176.094 -0.105 0.000 1.070 150 V CA -1.001 61.161 62.300 -0.231 0.000 0.976 150 V CB 0.922 32.648 31.823 -0.162 0.000 1.038 150 V HN 0.576 nan 8.190 nan 0.000 0.446 151 Y N 1.011 121.298 120.300 -0.021 0.000 2.153 151 Y HA 0.210 4.760 4.550 -0.000 0.000 0.383 151 Y C 1.381 177.262 175.900 -0.031 0.000 1.281 151 Y CA -0.290 57.793 58.100 -0.028 0.000 1.804 151 Y CB -0.111 38.327 38.460 -0.037 0.000 1.546 151 Y HN 0.544 nan 8.280 nan 0.000 0.694 152 K N 0.310 120.811 120.400 0.169 0.000 2.079 152 K HA 0.192 4.512 4.320 -0.000 0.000 0.214 152 K C 1.505 178.123 176.600 0.029 0.000 1.024 152 K CA 0.975 57.300 56.287 0.065 0.000 0.948 152 K CB -0.962 31.558 32.500 0.032 0.000 0.830 152 K HN 0.767 nan 8.250 nan 0.000 0.452 153 G N 2.009 110.811 108.800 0.002 0.000 3.266 153 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.238 153 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.238 153 G C -0.388 174.458 174.900 -0.089 0.000 1.076 153 G CA -0.102 44.971 45.100 -0.044 0.000 1.804 153 G HN 0.138 nan 8.290 nan 0.000 0.600 154 K N 1.467 121.839 120.400 -0.047 0.000 2.382 154 K HA 0.091 4.411 4.320 -0.000 0.000 0.286 154 K C 0.665 177.158 176.600 -0.178 0.000 1.062 154 K CA -0.134 56.112 56.287 -0.068 0.000 1.000 154 K CB 0.168 32.657 32.500 -0.019 0.000 0.954 154 K HN 0.155 nan 8.250 nan 0.000 0.470 155 K N 5.631 125.823 120.400 -0.347 0.000 2.430 155 K HA -0.021 4.299 4.320 -0.000 0.000 0.280 155 K C 0.007 176.443 176.600 -0.274 0.000 1.063 155 K CA 0.730 56.567 56.287 -0.749 0.000 1.071 155 K CB 0.253 32.127 32.500 -1.044 0.000 0.899 155 K HN 0.586 nan 8.250 nan 0.000 0.473 156 M N 0.826 120.421 119.600 -0.008 0.000 2.970 156 M HA 0.384 4.864 4.480 -0.000 0.000 0.284 156 M C 0.104 176.501 176.300 0.162 0.000 1.254 156 M CA -0.945 54.394 55.300 0.066 0.000 0.744 156 M CB 1.056 33.679 32.600 0.038 0.000 1.758 156 M HN 0.595 nan 8.290 nan 0.000 0.428 157 A N 0.204 123.072 122.820 0.081 0.000 2.227 157 A HA 0.693 5.012 4.320 -0.000 0.000 0.279 157 A C 0.431 177.999 177.584 -0.025 0.000 1.367 157 A CA 0.575 52.679 52.037 0.111 0.000 0.824 157 A CB -0.739 18.444 19.000 0.306 0.000 1.214 157 A HN 1.269 nan 8.150 nan 0.000 0.514 158 G N -3.176 105.454 108.800 -0.283 0.000 2.428 158 G HA2 0.325 4.285 3.960 -0.000 0.000 0.681 158 G HA3 0.325 4.285 3.960 -0.000 0.000 0.681 158 G C -0.440 174.254 174.900 -0.343 0.000 1.340 158 G CA -0.107 44.652 45.100 -0.570 0.000 0.915 158 G HN 1.655 nan 8.290 nan 0.000 0.645 159 H N 0.480 119.304 119.070 -0.411 0.000 2.948 159 H HA 0.400 4.955 4.556 -0.000 0.000 0.351 159 H C -0.857 174.465 175.328 -0.011 0.000 1.079 159 H CA 1.246 57.208 56.048 -0.144 0.000 1.407 159 H CB 0.653 30.342 29.762 -0.122 0.000 1.373 159 H HN 0.821 nan 8.280 nan 0.000 0.605 160 Y N 3.476 123.582 120.300 -0.324 0.000 2.479 160 Y HA 0.418 4.967 4.550 -0.000 0.000 0.338 160 Y C -0.006 175.720 175.900 -0.290 0.000 1.055 160 Y CA 0.216 58.181 58.100 -0.225 0.000 1.023 160 Y CB 1.077 39.376 38.460 -0.269 0.000 1.287 160 Y HN 1.097 nan 8.280 nan 0.000 0.447 161 G N 2.433 110.987 108.800 -0.409 0.000 2.660 161 G HA2 0.246 4.206 3.960 -0.000 0.000 0.215 161 G HA3 0.246 4.206 3.960 -0.000 0.000 0.215 161 G C 0.217 175.031 174.900 -0.144 0.000 1.345 161 G CA -0.019 44.790 45.100 -0.485 0.000 0.877 161 G HN 2.221 nan 8.290 nan 0.000 0.549 162 A N -0.807 121.924 122.820 -0.148 0.000 2.640 162 A HA 0.125 4.445 4.320 -0.000 0.000 0.300 162 A C 0.674 178.276 177.584 0.029 0.000 1.499 162 A CA 3.318 55.333 52.037 -0.038 0.000 0.759 162 A CB -1.945 17.060 19.000 0.008 0.000 1.048 162 A HN 2.171 nan 8.150 nan 0.000 0.450 163 E N -1.568 118.631 120.200 -0.001 0.000 2.370 163 E HA 0.728 5.078 4.350 -0.000 0.000 0.259 163 E C -0.042 176.558 176.600 -0.001 0.000 0.947 163 E CA -1.456 54.955 56.400 0.019 0.000 0.809 163 E CB 0.952 30.678 29.700 0.044 0.000 1.300 163 E HN 0.386 nan 8.360 nan 0.000 0.419 164 R N 0.609 121.111 120.500 0.004 0.000 2.298 164 R HA 0.385 4.724 4.340 -0.000 0.000 0.310 164 R C -1.303 174.995 176.300 -0.003 0.000 1.068 164 R CA -0.168 55.929 56.100 -0.005 0.000 0.957 164 R CB 0.693 30.990 30.300 -0.006 0.000 1.003 164 R HN 0.379 nan 8.270 nan 0.000 0.454 165 V N 3.132 123.039 119.914 -0.012 0.000 2.808 165 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 165 V C -0.816 175.266 176.094 -0.021 0.000 1.099 165 V CA -0.814 61.480 62.300 -0.010 0.000 0.920 165 V CB 2.633 34.449 31.823 -0.012 0.000 1.014 165 V HN 0.826 nan 8.190 nan 0.000 0.425 166 T N 3.218 117.761 114.554 -0.019 0.000 2.892 166 T HA 0.427 4.777 4.350 -0.000 0.000 0.311 166 T C -0.316 174.369 174.700 -0.026 0.000 1.033 166 T CA -0.398 61.685 62.100 -0.029 0.000 0.991 166 T CB 1.266 70.117 68.868 -0.029 0.000 0.981 166 T HN 0.794 nan 8.240 nan 0.000 0.457 167 V N 2.838 122.732 119.914 -0.033 0.000 2.649 167 V HA 0.630 4.750 4.120 -0.000 0.000 0.292 167 V C -0.003 176.069 176.094 -0.036 0.000 1.055 167 V CA -0.619 61.663 62.300 -0.029 0.000 1.023 167 V CB 0.760 32.563 31.823 -0.032 0.000 0.992 167 V HN 0.674 nan 8.190 nan 0.000 0.480 168 M N 3.359 122.942 119.600 -0.029 0.000 2.654 168 M HA 0.466 4.946 4.480 -0.000 0.000 0.310 168 M C 0.587 176.866 176.300 -0.035 0.000 1.211 168 M CA -0.433 54.848 55.300 -0.033 0.000 0.947 168 M CB 0.665 33.251 32.600 -0.023 0.000 1.647 168 M HN 1.047 nan 8.290 nan 0.000 0.481 169 N N 1.049 119.726 118.700 -0.038 0.000 2.714 169 N HA -0.171 4.569 4.740 -0.000 0.000 0.253 169 N C -1.670 173.814 175.510 -0.044 0.000 1.024 169 N CA 0.199 53.227 53.050 -0.036 0.000 0.726 169 N CB -1.049 37.424 38.487 -0.023 0.000 0.908 169 N HN 0.417 nan 8.380 nan 0.000 0.542 170 L N 1.017 122.202 121.223 -0.063 0.000 2.313 170 L HA 0.226 4.566 4.340 -0.000 0.000 0.282 170 L C 1.150 177.976 176.870 -0.073 0.000 1.092 170 L CA 0.120 54.918 54.840 -0.070 0.000 0.831 170 L CB 0.864 42.869 42.059 -0.090 0.000 1.159 170 L HN 0.204 nan 8.230 nan 0.000 0.442 171 E N 2.655 122.823 120.200 -0.054 0.000 2.415 171 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 171 E C -0.939 175.626 176.600 -0.058 0.000 0.995 171 E CA -0.416 55.957 56.400 -0.045 0.000 0.915 171 E CB 0.760 30.444 29.700 -0.028 0.000 0.951 171 E HN 0.353 nan 8.360 nan 0.000 0.449 172 V N 6.029 125.910 119.914 -0.055 0.000 2.427 172 V HA 0.121 4.241 4.120 -0.000 0.000 0.268 172 V C 0.151 176.230 176.094 -0.025 0.000 1.046 172 V CA -0.389 61.876 62.300 -0.059 0.000 0.970 172 V CB 0.880 32.676 31.823 -0.044 0.000 1.001 172 V HN 0.439 nan 8.190 nan 0.000 0.476 173 V N 2.784 122.681 119.914 -0.028 0.000 2.881 173 V HA 0.438 4.558 4.120 -0.000 0.000 0.316 173 V C 0.109 176.200 176.094 -0.005 0.000 1.070 173 V CA -1.179 61.113 62.300 -0.013 0.000 0.976 173 V CB 1.693 33.504 31.823 -0.019 0.000 1.038 173 V HN 0.909 nan 8.190 nan 0.000 0.446 174 D N 1.907 122.311 120.400 0.005 0.000 4.662 174 D HA -0.137 4.503 4.640 -0.000 0.000 0.116 174 D C -0.398 175.910 176.300 0.015 0.000 0.953 174 D CA 1.204 55.211 54.000 0.012 0.000 0.570 174 D CB 0.248 41.054 40.800 0.010 0.000 1.127 174 D HN 0.967 nan 8.370 nan 0.000 0.595 175 V N 2.157 122.088 119.914 0.029 0.000 2.448 175 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 175 V C 0.255 176.372 176.094 0.038 0.000 1.025 175 V CA -0.995 61.329 62.300 0.040 0.000 0.859 175 V CB 1.625 33.490 31.823 0.070 0.000 0.988 175 V HN 0.378 nan 8.190 nan 0.000 0.431 176 I N 8.475 129.066 120.570 0.035 0.000 2.243 176 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 176 I C -0.943 175.197 176.117 0.038 0.000 1.140 176 I CA -1.834 59.485 61.300 0.032 0.000 1.289 176 I CB 0.960 38.975 38.000 0.025 0.000 1.498 176 I HN 0.531 nan 8.210 nan 0.000 0.561 177 P HA -0.288 nan 4.420 nan 0.000 0.218 177 P C 1.311 178.633 177.300 0.037 0.000 1.146 177 P CA 1.506 64.630 63.100 0.040 0.000 0.820 177 P CB 0.368 32.089 31.700 0.034 0.000 0.778 178 E N 0.544 120.762 120.200 0.031 0.000 2.077 178 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 178 E C 1.603 178.221 176.600 0.030 0.000 0.989 178 E CA 1.238 57.655 56.400 0.028 0.000 0.800 178 E CB -0.225 29.488 29.700 0.023 0.000 0.746 178 E HN 0.082 nan 8.360 nan 0.000 0.452 179 E N -0.318 119.901 120.200 0.032 0.000 2.538 179 E HA 0.135 4.485 4.350 -0.000 0.000 0.207 179 E C -0.624 176.004 176.600 0.046 0.000 1.002 179 E CA -0.016 56.405 56.400 0.034 0.000 0.952 179 E CB 0.417 30.133 29.700 0.027 0.000 1.031 179 E HN 0.257 nan 8.360 nan 0.000 0.476 180 N N 0.400 119.132 118.700 0.054 0.000 2.776 180 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 180 N C -1.196 174.352 175.510 0.065 0.000 1.111 180 N CA 0.398 53.490 53.050 0.070 0.000 0.711 180 N CB -0.883 37.659 38.487 0.091 0.000 1.065 180 N HN 0.124 nan 8.380 nan 0.000 0.556 181 L N 0.997 122.249 121.223 0.048 0.000 2.295 181 L HA 0.560 4.899 4.340 -0.000 0.000 0.285 181 L C 0.256 177.143 176.870 0.027 0.000 1.035 181 L CA -0.519 54.341 54.840 0.034 0.000 0.806 181 L CB 1.315 43.388 42.059 0.022 0.000 1.214 181 L HN 0.164 nan 8.230 nan 0.000 0.426 182 L N 3.827 125.055 121.223 0.009 0.000 2.346 182 L HA 0.671 5.011 4.340 -0.000 0.000 0.274 182 L C -1.072 175.777 176.870 -0.035 0.000 1.007 182 L CA -0.320 54.512 54.840 -0.013 0.000 0.818 182 L CB 1.775 43.806 42.059 -0.047 0.000 1.284 182 L HN 0.324 nan 8.230 nan 0.000 0.424 183 L N 4.828 126.029 121.223 -0.038 0.000 2.334 183 L HA 0.837 5.177 4.340 -0.000 0.000 0.273 183 L C -0.361 176.472 176.870 -0.061 0.000 1.013 183 L CA -0.417 54.397 54.840 -0.044 0.000 0.816 183 L CB 1.993 44.033 42.059 -0.032 0.000 1.278 183 L HN 0.442 nan 8.230 nan 0.000 0.431 184 V N 0.549 120.425 119.914 -0.063 0.000 3.181 184 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 184 V C -0.169 175.891 176.094 -0.056 0.000 1.310 184 V CA -1.108 61.150 62.300 -0.070 0.000 1.067 184 V CB 2.394 34.162 31.823 -0.092 0.000 1.081 184 V HN 0.482 nan 8.190 nan 0.000 0.453 185 K N 1.880 122.248 120.400 -0.054 0.000 3.233 185 K HA 0.304 4.624 4.320 -0.000 0.000 0.283 185 K C 1.105 177.681 176.600 -0.041 0.000 1.209 185 K CA 0.818 57.080 56.287 -0.042 0.000 1.197 185 K CB -0.545 31.933 32.500 -0.036 0.000 1.431 185 K HN 1.070 nan 8.250 nan 0.000 0.326 186 G N 1.717 110.491 108.800 -0.044 0.000 3.729 186 G HA2 -0.530 3.430 3.960 -0.000 0.000 0.327 186 G HA3 -0.530 3.430 3.960 -0.000 0.000 0.327 186 G C 1.194 176.070 174.900 -0.040 0.000 1.293 186 G CA 1.528 46.604 45.100 -0.040 0.000 1.011 186 G HN 0.482 nan 8.290 nan 0.000 0.673 187 A N -0.320 122.480 122.820 -0.034 0.000 1.936 187 A HA -0.157 4.162 4.320 -0.000 0.000 0.260 187 A C 2.429 179.991 177.584 -0.037 0.000 2.436 187 A CA 3.223 55.241 52.037 -0.032 0.000 0.777 187 A CB -1.482 17.500 19.000 -0.030 0.000 0.823 187 A HN 2.411 nan 8.150 nan 0.000 0.576 188 V N 2.213 122.100 119.914 -0.045 0.000 2.963 188 V HA -0.021 4.099 4.120 -0.000 0.000 0.282 188 V C -0.580 175.489 176.094 -0.042 0.000 1.426 188 V CA 0.211 62.482 62.300 -0.048 0.000 1.447 188 V CB 0.228 32.019 31.823 -0.054 0.000 0.849 188 V HN 0.634 nan 8.190 nan 0.000 0.500 189 P HA 0.513 nan 4.420 nan 0.000 0.323 189 P C 0.246 177.520 177.300 -0.043 0.000 1.309 189 P CA 0.825 63.900 63.100 -0.042 0.000 0.739 189 P CB 0.515 32.191 31.700 -0.040 0.000 1.454 190 G N -0.756 108.015 108.800 -0.048 0.000 2.916 190 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.533 190 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.533 190 G C -2.951 171.923 174.900 -0.042 0.000 1.516 190 G CA -0.547 44.526 45.100 -0.045 0.000 0.944 190 G HN 0.533 nan 8.290 nan 0.000 0.555 191 P HA 0.255 nan 4.420 nan 0.000 0.279 191 P C 0.086 177.373 177.300 -0.023 0.000 1.276 191 P CA -0.852 62.228 63.100 -0.033 0.000 0.801 191 P CB 0.570 32.250 31.700 -0.033 0.000 1.127 192 N N -0.137 118.552 118.700 -0.020 0.000 2.520 192 N HA 0.241 4.981 4.740 -0.000 0.000 0.273 192 N C 1.091 176.599 175.510 -0.004 0.000 1.155 192 N CA 0.849 53.892 53.050 -0.012 0.000 0.967 192 N CB 0.164 38.642 38.487 -0.013 0.000 1.092 192 N HN 0.768 nan 8.380 nan 0.000 0.457 193 G N 1.351 110.155 108.800 0.005 0.000 2.184 193 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.264 193 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.264 193 G C 0.492 175.405 174.900 0.021 0.000 0.975 193 G CA 0.161 45.270 45.100 0.016 0.000 0.642 193 G HN 0.800 nan 8.290 nan 0.000 0.536 194 G N -0.646 108.161 108.800 0.011 0.000 2.503 194 G HA2 0.606 4.566 3.960 -0.000 0.000 0.257 194 G HA3 0.606 4.566 3.960 -0.000 0.000 0.257 194 G C 0.132 175.046 174.900 0.023 0.000 1.214 194 G CA -0.171 44.935 45.100 0.010 0.000 0.839 194 G HN 0.798 nan 8.290 nan 0.000 0.559 195 L N 0.895 122.137 121.223 0.031 0.000 2.436 195 L HA 0.597 4.937 4.340 -0.000 0.000 0.265 195 L C 0.360 177.228 176.870 -0.003 0.000 1.168 195 L CA 0.200 55.063 54.840 0.039 0.000 0.815 195 L CB 1.579 43.672 42.059 0.056 0.000 1.109 195 L HN 0.579 nan 8.230 nan 0.000 0.462 196 V N 2.505 122.401 119.914 -0.030 0.000 3.120 196 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 196 V C -1.046 174.988 176.094 -0.101 0.000 1.238 196 V CA -0.900 61.364 62.300 -0.060 0.000 1.008 196 V CB 1.571 33.357 31.823 -0.062 0.000 1.064 196 V HN 0.848 nan 8.190 nan 0.000 0.434 197 I N 2.204 122.713 120.570 -0.102 0.000 2.545 197 I HA 0.834 5.004 4.170 -0.000 0.000 0.292 197 I C -1.410 174.629 176.117 -0.129 0.000 1.040 197 I CA -0.978 60.247 61.300 -0.126 0.000 1.068 197 I CB 2.312 40.249 38.000 -0.106 0.000 1.251 197 I HN 0.553 nan 8.210 nan 0.000 0.424 198 V N 7.437 127.264 119.914 -0.146 0.000 2.275 198 V HA 0.491 4.611 4.120 -0.000 0.000 0.272 198 V C 0.265 176.288 176.094 -0.119 0.000 1.028 198 V CA -0.467 61.725 62.300 -0.180 0.000 0.810 198 V CB 0.664 32.313 31.823 -0.290 0.000 1.043 198 V HN 0.751 nan 8.190 nan 0.000 0.453 199 R N 2.613 123.044 120.500 -0.116 0.000 2.573 199 R HA 0.388 4.728 4.340 -0.000 0.000 0.272 199 R C 0.902 177.175 176.300 -0.045 0.000 1.009 199 R CA -0.658 55.393 56.100 -0.082 0.000 1.059 199 R CB 1.354 31.596 30.300 -0.096 0.000 1.112 199 R HN 0.828 nan 8.270 nan 0.000 0.517 200 E N 0.725 120.946 120.200 0.035 0.000 4.494 200 E HA -0.077 4.273 4.350 -0.000 0.000 0.580 200 E C -0.148 176.447 176.600 -0.008 0.000 0.917 200 E CA 0.370 56.816 56.400 0.077 0.000 3.932 200 E CB -0.343 29.404 29.700 0.079 0.000 2.079 200 E HN 0.414 nan 8.360 nan 0.000 0.319 201 T N -1.987 112.567 114.554 0.002 0.000 2.896 201 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 201 T C -0.296 174.400 174.700 -0.006 0.000 1.108 201 T CA -0.697 61.394 62.100 -0.014 0.000 1.004 201 T CB 1.393 70.251 68.868 -0.016 0.000 1.159 201 T HN 0.291 nan 8.240 nan 0.000 0.499 202 K N 1.020 121.413 120.400 -0.010 0.000 2.372 202 K HA 0.198 4.518 4.320 -0.000 0.000 0.200 202 K C 1.623 178.222 176.600 -0.003 0.000 1.022 202 K CA -0.091 56.193 56.287 -0.005 0.000 1.125 202 K CB 0.267 32.761 32.500 -0.009 0.000 0.855 202 K HN 0.472 nan 8.250 nan 0.000 0.524 203 K N -0.233 120.165 120.400 -0.004 0.000 2.519 203 K HA -0.026 4.293 4.320 -0.000 0.000 0.196 203 K C 0.990 177.591 176.600 0.002 0.000 1.041 203 K CA 1.485 57.771 56.287 -0.002 0.000 0.954 203 K CB 0.169 32.667 32.500 -0.004 0.000 0.774 203 K HN 0.055 nan 8.250 nan 0.000 0.480 204 A N -0.821 122.001 122.820 0.005 0.000 1.803 204 A HA 0.762 5.082 4.320 -0.000 0.000 0.202 204 A C 0.275 177.864 177.584 0.009 0.000 1.802 204 A CA 0.314 52.356 52.037 0.007 0.000 1.096 204 A CB 0.221 19.227 19.000 0.010 0.000 1.046 204 A HN 0.542 nan 8.150 nan 0.000 0.568 205 A N 0.000 122.827 122.820 0.012 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486