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 2hgj_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 TKKAAK 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 0.000 176.514 176.300 0.356 0.000 1.140 1 M CA 0.000 55.475 55.300 0.292 0.000 0.988 1 M CB 0.000 32.714 32.600 0.191 0.000 1.302 2 K N 0.200 120.717 120.400 0.196 0.000 2.535 2 K HA 0.927 5.247 4.320 0.000 0.000 0.250 2 K C -0.239 176.354 176.600 -0.012 0.000 0.948 2 K CA -0.426 55.943 56.287 0.136 0.000 0.796 2 K CB 1.944 34.464 32.500 0.033 0.000 1.216 2 K HN 0.400 nan 8.250 nan 0.000 0.432 3 G N 1.572 110.471 108.800 0.165 0.000 2.591 3 G HA2 0.637 4.597 3.960 0.000 0.000 0.306 3 G HA3 0.637 4.597 3.960 0.000 0.000 0.306 3 G C -1.276 173.663 174.900 0.065 0.000 1.334 3 G CA -0.988 44.156 45.100 0.074 0.000 0.981 3 G HN 0.693 nan 8.290 nan 0.000 0.491 4 I N 1.761 122.340 120.570 0.016 0.000 2.377 4 I HA 0.854 5.024 4.170 0.000 0.000 0.293 4 I C -0.638 175.474 176.117 -0.009 0.000 0.987 4 I CA -0.928 60.373 61.300 0.002 0.000 1.185 4 I CB 1.541 39.533 38.000 -0.013 0.000 1.341 4 I HN 0.612 nan 8.210 nan 0.000 0.455 5 L N 4.471 125.679 121.223 -0.024 0.000 2.963 5 L HA 0.936 5.276 4.340 0.000 0.000 0.273 5 L C -0.748 176.081 176.870 -0.068 0.000 1.078 5 L CA -0.416 54.400 54.840 -0.041 0.000 0.970 5 L CB 0.954 43.010 42.059 -0.005 0.000 1.564 5 L HN 0.782 nan 8.230 nan 0.000 0.381 6 G N -0.008 108.753 108.800 -0.065 0.000 2.544 6 G HA2 0.617 4.577 3.960 0.000 0.000 0.313 6 G HA3 0.617 4.577 3.960 0.000 0.000 0.313 6 G C -1.228 173.655 174.900 -0.028 0.000 1.316 6 G CA -0.402 44.658 45.100 -0.068 0.000 0.944 6 G HN 0.844 nan 8.290 nan 0.000 0.489 7 V N 1.918 121.819 119.914 -0.022 0.000 2.850 7 V HA 0.751 4.871 4.120 0.000 0.000 0.315 7 V C -0.006 176.086 176.094 -0.003 0.000 1.064 7 V CA -0.695 61.600 62.300 -0.008 0.000 0.979 7 V CB 1.939 33.757 31.823 -0.009 0.000 1.039 7 V HN 0.699 nan 8.190 nan 0.000 0.452 8 K N 2.276 122.677 120.400 0.002 0.000 2.660 8 K HA 0.527 4.847 4.320 0.000 0.000 0.262 8 K C -0.208 176.393 176.600 0.003 0.000 0.981 8 K CA 0.634 56.924 56.287 0.005 0.000 1.532 8 K CB 0.719 33.224 32.500 0.009 0.000 2.490 8 K HN 0.759 nan 8.250 nan 0.000 0.886 9 V N -1.401 118.516 119.914 0.004 0.000 3.093 9 V HA 0.808 4.928 4.120 0.000 0.000 0.320 9 V C 0.431 176.524 176.094 -0.000 0.000 1.093 9 V CA -0.727 61.574 62.300 0.002 0.000 1.016 9 V CB 1.065 32.891 31.823 0.004 0.000 1.096 9 V HN 0.584 nan 8.190 nan 0.000 0.452 10 G N 1.741 110.539 108.800 -0.003 0.000 2.372 10 G HA2 0.620 4.580 3.960 0.000 0.000 0.283 10 G HA3 0.620 4.580 3.960 0.000 0.000 0.283 10 G C -0.825 174.073 174.900 -0.003 0.000 1.177 10 G CA -0.401 44.696 45.100 -0.005 0.000 0.842 10 G HN 1.191 nan 8.290 nan 0.000 0.503 11 M N 1.576 121.175 119.600 -0.002 0.000 2.520 11 M HA 0.501 4.981 4.480 0.000 0.000 0.280 11 M C 0.166 176.467 176.300 0.002 0.000 1.232 11 M CA -0.575 54.726 55.300 0.001 0.000 0.892 11 M CB 1.836 34.439 32.600 0.005 0.000 1.728 11 M HN 0.682 nan 8.290 nan 0.000 0.475 12 T N 1.300 115.856 114.554 0.004 0.000 2.898 12 T HA 0.821 5.171 4.350 0.000 0.000 0.301 12 T C -0.467 174.242 174.700 0.014 0.000 1.049 12 T CA -0.352 61.752 62.100 0.007 0.000 1.095 12 T CB 0.403 69.276 68.868 0.008 0.000 0.976 12 T HN 0.900 nan 8.240 nan 0.000 0.539 13 R N 1.344 121.856 120.500 0.020 0.000 2.740 13 R HA 0.714 5.054 4.340 0.000 0.000 0.273 13 R C -1.106 175.230 176.300 0.060 0.000 0.998 13 R CA -1.202 54.920 56.100 0.037 0.000 0.900 13 R CB -0.134 30.189 30.300 0.038 0.000 1.223 13 R HN 0.643 nan 8.270 nan 0.000 0.466 14 I N -1.053 119.565 120.570 0.080 0.000 2.783 14 I HA 0.703 4.873 4.170 0.000 0.000 0.312 14 I C -0.127 176.116 176.117 0.210 0.000 0.988 14 I CA -1.330 60.036 61.300 0.110 0.000 1.182 14 I CB 0.313 38.355 38.000 0.070 0.000 1.368 14 I HN 0.593 nan 8.210 nan 0.000 0.511 15 F N 1.064 121.012 119.950 -0.003 0.000 3.305 15 F HA 0.523 5.050 4.527 0.000 0.000 0.292 15 F C 1.655 177.453 175.800 -0.003 0.000 1.516 15 F CA -0.693 57.304 58.000 -0.004 0.000 1.010 15 F CB 0.645 39.642 39.000 -0.005 0.000 1.738 15 F HN 0.373 nan 8.300 nan 0.000 0.402 16 R N 0.295 120.386 120.500 -0.681 0.000 2.241 16 R HA 0.022 4.362 4.340 0.000 0.000 0.224 16 R C -1.056 175.166 176.300 -0.130 0.000 1.101 16 R CA 1.601 57.399 56.100 -0.505 0.000 0.995 16 R CB -0.636 29.377 30.300 -0.479 0.000 0.870 16 R HN 0.628 nan 8.270 nan 0.000 0.463 17 D N -2.231 118.180 120.400 0.018 0.000 2.893 17 D HA -0.012 4.628 4.640 0.000 0.000 0.346 17 D C -0.562 175.802 176.300 0.107 0.000 1.402 17 D CA -0.266 53.763 54.000 0.048 0.000 0.815 17 D CB -0.372 40.455 40.800 0.045 0.000 1.403 17 D HN -0.061 nan 8.370 nan 0.000 0.484 18 D N -0.045 120.398 120.400 0.072 0.000 3.420 18 D HA -0.274 4.366 4.640 0.000 0.000 0.189 18 D C 0.396 176.749 176.300 0.089 0.000 1.430 18 D CA 1.784 55.824 54.000 0.067 0.000 0.920 18 D CB -0.129 40.704 40.800 0.056 0.000 0.575 18 D HN 0.987 nan 8.370 nan 0.000 0.606 19 R N 0.005 120.547 120.500 0.070 0.000 2.944 19 R HA 0.696 5.036 4.340 0.000 0.000 0.270 19 R C -1.584 174.731 176.300 0.025 0.000 0.989 19 R CA -0.033 56.108 56.100 0.067 0.000 0.853 19 R CB 0.007 30.338 30.300 0.053 0.000 1.430 19 R HN 1.497 nan 8.270 nan 0.000 0.450 20 A N -0.166 122.657 122.820 0.006 0.000 4.999 20 A HA 0.615 4.935 4.320 0.000 0.000 0.234 20 A C -1.358 176.218 177.584 -0.015 0.000 0.948 20 A CA 0.117 52.145 52.037 -0.014 0.000 0.605 20 A CB -0.166 18.810 19.000 -0.039 0.000 1.908 20 A HN 1.645 nan 8.150 nan 0.000 0.935 21 V N -1.544 118.355 119.914 -0.026 0.000 3.216 21 V HA 0.964 5.084 4.120 0.000 0.000 0.302 21 V C -3.283 172.793 176.094 -0.029 0.000 1.286 21 V CA -1.147 61.141 62.300 -0.020 0.000 1.048 21 V CB 2.603 34.420 31.823 -0.010 0.000 1.081 21 V HN 1.073 nan 8.190 nan 0.000 0.442 22 P HA 0.751 nan 4.420 nan 0.000 0.350 22 P C -1.364 175.926 177.300 -0.017 0.000 1.140 22 P CA -0.263 62.821 63.100 -0.026 0.000 0.792 22 P CB 2.631 34.316 31.700 -0.025 0.000 1.412 23 V N -4.773 115.132 119.914 -0.016 0.000 2.888 23 V HA 0.568 4.688 4.120 0.000 0.000 0.309 23 V C -0.551 175.540 176.094 -0.005 0.000 1.114 23 V CA -0.602 61.691 62.300 -0.010 0.000 0.940 23 V CB 1.052 32.867 31.823 -0.014 0.000 1.021 23 V HN 0.379 nan 8.190 nan 0.000 0.426 24 T N 4.312 118.867 114.554 0.000 0.000 2.750 24 T HA 0.494 4.844 4.350 0.000 0.000 0.286 24 T C 0.045 174.749 174.700 0.006 0.000 0.911 24 T CA 0.016 62.119 62.100 0.006 0.000 1.130 24 T CB 0.076 68.949 68.868 0.008 0.000 0.873 24 T HN 1.068 nan 8.240 nan 0.000 0.536 25 V N 3.773 123.693 119.914 0.011 0.000 2.495 25 V HA 0.668 4.788 4.120 0.000 0.000 0.298 25 V C -0.178 175.928 176.094 0.020 0.000 1.031 25 V CA -1.140 61.168 62.300 0.013 0.000 0.871 25 V CB 1.809 33.642 31.823 0.017 0.000 0.988 25 V HN 0.823 nan 8.190 nan 0.000 0.432 26 I N 5.056 125.636 120.570 0.016 0.000 2.466 26 I HA 0.605 4.775 4.170 0.000 0.000 0.289 26 I C -1.436 174.692 176.117 0.018 0.000 1.026 26 I CA -1.014 60.299 61.300 0.022 0.000 1.078 26 I CB 1.921 39.936 38.000 0.024 0.000 1.249 26 I HN 0.683 nan 8.210 nan 0.000 0.429 27 L N 8.677 129.916 121.223 0.026 0.000 2.457 27 L HA 0.634 4.974 4.340 0.000 0.000 0.252 27 L C 0.629 177.516 176.870 0.027 0.000 1.132 27 L CA -0.005 54.847 54.840 0.020 0.000 0.938 27 L CB 0.454 42.526 42.059 0.022 0.000 1.246 27 L HN 0.784 nan 8.230 nan 0.000 0.476 28 A N 3.595 126.442 122.820 0.044 0.000 1.885 28 A HA 0.172 4.492 4.320 0.000 0.000 0.215 28 A C 1.108 178.715 177.584 0.038 0.000 1.255 28 A CA 1.514 53.583 52.037 0.054 0.000 0.692 28 A CB -1.175 17.881 19.000 0.094 0.000 0.842 28 A HN 1.114 nan 8.150 nan 0.000 0.465 29 G N -0.355 108.475 108.800 0.048 0.000 2.954 29 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 29 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 29 G C -3.115 171.800 174.900 0.026 0.000 1.574 29 G CA -0.745 44.372 45.100 0.028 0.000 1.088 29 G HN 0.308 nan 8.290 nan 0.000 0.557 30 P HA 0.311 nan 4.420 nan 0.000 0.271 30 P C 0.040 177.335 177.300 -0.008 0.000 1.220 30 P CA -0.115 62.982 63.100 -0.006 0.000 0.768 30 P CB 0.932 32.611 31.700 -0.035 0.000 0.848 31 C N 3.070 122.375 119.300 0.008 0.000 2.609 31 C HA 0.491 4.951 4.460 0.000 0.000 0.313 31 C C -2.391 172.604 174.990 0.009 0.000 1.175 31 C CA -3.030 55.992 59.018 0.007 0.000 1.434 31 C CB 1.553 29.311 27.740 0.029 0.000 2.005 31 C HN 0.407 nan 8.230 nan 0.000 0.471 32 P HA 0.015 nan 4.420 nan 0.000 0.254 32 P C 1.156 178.469 177.300 0.022 0.000 1.467 32 P CA 0.850 63.954 63.100 0.008 0.000 1.281 32 P CB 0.080 31.780 31.700 -0.001 0.000 1.754 33 V N 2.914 122.847 119.914 0.033 0.000 2.307 33 V HA -0.049 4.071 4.120 0.000 0.000 0.245 33 V C 0.770 176.887 176.094 0.037 0.000 1.045 33 V CA 1.433 63.758 62.300 0.041 0.000 1.024 33 V CB -0.446 31.412 31.823 0.059 0.000 0.651 33 V HN 0.165 nan 8.190 nan 0.000 0.449 34 V N 0.022 119.964 119.914 0.046 0.000 3.087 34 V HA 0.630 4.750 4.120 0.000 0.000 0.306 34 V C -1.432 174.710 176.094 0.079 0.000 1.187 34 V CA -0.622 61.708 62.300 0.050 0.000 0.999 34 V CB 1.997 33.847 31.823 0.044 0.000 1.049 34 V HN 0.497 nan 8.190 nan 0.000 0.431 35 Q N 2.200 122.059 119.800 0.098 0.000 2.353 35 Q HA 0.590 4.930 4.340 0.000 0.000 0.268 35 Q C -0.845 175.246 176.000 0.153 0.000 1.045 35 Q CA -0.502 55.414 55.803 0.189 0.000 0.811 35 Q CB 2.233 31.114 28.738 0.238 0.000 1.305 35 Q HN 0.520 nan 8.270 nan 0.000 0.447 36 R N 2.480 123.123 120.500 0.240 0.000 2.278 36 R HA 0.247 4.587 4.340 0.000 0.000 0.322 36 R C 0.360 176.692 176.300 0.054 0.000 1.058 36 R CA -0.323 55.853 56.100 0.126 0.000 0.991 36 R CB 0.735 31.119 30.300 0.140 0.000 1.140 36 R HN 0.636 nan 8.270 nan 0.000 0.518 37 R N 1.017 121.329 120.500 -0.313 0.000 2.325 37 R HA 0.056 4.396 4.340 0.000 0.000 0.214 37 R C -0.148 175.780 176.300 -0.619 0.000 0.961 37 R CA 0.543 56.080 56.100 -0.939 0.000 1.086 37 R CB 0.020 29.931 30.300 -0.648 0.000 1.037 37 R HN 0.550 nan 8.270 nan 0.000 0.493 38 T N -1.305 113.105 114.554 -0.239 0.000 13.402 38 T HA -0.135 4.215 4.350 0.000 0.000 0.413 38 T C -1.551 173.094 174.700 -0.090 0.000 1.484 38 T CA 0.948 62.988 62.100 -0.101 0.000 2.422 38 T CB -2.098 66.712 68.868 -0.097 0.000 2.733 38 T HN 0.299 nan 8.240 nan 0.000 0.504 39 P HA 0.023 nan 4.420 nan 0.000 0.218 39 P C 1.438 178.697 177.300 -0.069 0.000 1.149 39 P CA 1.185 64.235 63.100 -0.082 0.000 0.817 39 P CB 0.059 31.703 31.700 -0.092 0.000 0.785 40 E N -0.204 119.943 120.200 -0.089 0.000 2.022 40 E HA 0.029 4.379 4.350 0.000 0.000 0.193 40 E C 0.315 176.895 176.600 -0.033 0.000 0.969 40 E CA 1.200 57.563 56.400 -0.061 0.000 0.834 40 E CB -0.220 29.436 29.700 -0.074 0.000 0.798 40 E HN -0.036 nan 8.360 nan 0.000 0.467 41 K N 1.432 121.819 120.400 -0.022 0.000 2.450 41 K HA 0.103 4.423 4.320 0.000 0.000 0.257 41 K C 0.002 176.620 176.600 0.031 0.000 0.953 41 K CA -0.236 56.060 56.287 0.014 0.000 0.844 41 K CB 1.613 34.136 32.500 0.039 0.000 1.103 41 K HN -0.061 nan 8.250 nan 0.000 0.429 42 D N 2.650 123.065 120.400 0.025 0.000 2.157 42 D HA -0.166 4.474 4.640 0.000 0.000 0.191 42 D C 0.720 177.069 176.300 0.082 0.000 1.004 42 D CA 1.654 55.677 54.000 0.038 0.000 0.854 42 D CB 0.093 40.908 40.800 0.025 0.000 0.936 42 D HN 0.750 nan 8.370 nan 0.000 0.446 43 G N 0.128 108.975 108.800 0.079 0.000 3.266 43 G HA2 -0.096 3.864 3.960 0.000 0.000 0.238 43 G HA3 -0.096 3.864 3.960 0.000 0.000 0.238 43 G C 0.219 175.212 174.900 0.154 0.000 1.076 43 G CA -0.383 44.772 45.100 0.091 0.000 1.804 43 G HN 0.524 nan 8.290 nan 0.000 0.600 44 Y N 1.252 121.560 120.300 0.013 0.000 3.167 44 Y HA 0.025 4.575 4.550 0.000 0.000 0.354 44 Y C 0.802 176.722 175.900 0.032 0.000 1.253 44 Y CA 1.085 59.198 58.100 0.021 0.000 1.580 44 Y CB 0.547 39.015 38.460 0.014 0.000 1.164 44 Y HN 0.367 nan 8.280 nan 0.000 0.617 45 T N 3.663 118.399 114.554 0.303 0.000 2.663 45 T HA 0.619 4.969 4.350 0.000 0.000 0.305 45 T C -1.948 172.781 174.700 0.048 0.000 1.660 45 T CA -0.297 61.792 62.100 -0.018 0.000 0.976 45 T CB 0.619 69.511 68.868 0.040 0.000 1.705 45 T HN 0.976 nan 8.240 nan 0.000 0.494 46 A N 1.717 124.530 122.820 -0.011 0.000 2.271 46 A HA 0.734 5.054 4.320 0.000 0.000 0.317 46 A C -0.560 177.040 177.584 0.026 0.000 1.245 46 A CA -0.534 51.514 52.037 0.018 0.000 0.857 46 A CB 0.767 19.749 19.000 -0.030 0.000 1.175 46 A HN 0.904 nan 8.150 nan 0.000 0.512 47 V N 4.701 124.642 119.914 0.045 0.000 2.398 47 V HA 0.569 4.689 4.120 0.000 0.000 0.286 47 V C -0.120 175.994 176.094 0.034 0.000 1.026 47 V CA -0.462 61.861 62.300 0.039 0.000 0.868 47 V CB 1.149 33.002 31.823 0.049 0.000 0.982 47 V HN 1.076 nan 8.190 nan 0.000 0.443 48 Q N 5.017 124.834 119.800 0.027 0.000 2.991 48 Q HA 0.691 5.031 4.340 0.000 0.000 0.322 48 Q C -1.758 174.265 176.000 0.039 0.000 0.978 48 Q CA -0.787 55.034 55.803 0.029 0.000 0.787 48 Q CB 2.507 31.253 28.738 0.012 0.000 1.492 48 Q HN 0.463 nan 8.270 nan 0.000 0.498 49 L N -1.940 119.313 121.223 0.050 0.000 2.389 49 L HA 0.824 5.164 4.340 0.000 0.000 0.249 49 L C -0.401 176.511 176.870 0.070 0.000 1.083 49 L CA 0.355 55.240 54.840 0.075 0.000 0.876 49 L CB 1.621 43.756 42.059 0.127 0.000 1.489 49 L HN 0.981 nan 8.230 nan 0.000 0.412 50 G N -0.239 108.624 108.800 0.105 0.000 4.399 50 G HA2 0.354 4.314 3.960 0.000 0.000 0.268 50 G HA3 0.354 4.314 3.960 0.000 0.000 0.268 50 G C -0.481 174.569 174.900 0.250 0.000 1.038 50 G CA 0.687 45.850 45.100 0.106 0.000 0.811 50 G HN 0.591 nan 8.290 nan 0.000 0.408 51 F N -0.238 119.719 119.950 0.012 0.000 2.131 51 F HA 0.722 5.249 4.527 0.000 0.000 0.225 51 F C -1.749 174.057 175.800 0.009 0.000 1.306 51 F CA -1.378 56.628 58.000 0.010 0.000 1.140 51 F CB 0.460 39.466 39.000 0.009 0.000 2.096 51 F HN 0.411 nan 8.300 nan 0.000 0.125 52 L N -1.789 118.713 121.223 -1.202 0.000 4.467 52 L HA 0.388 4.728 4.340 0.000 0.000 0.251 52 L C -3.474 172.860 176.870 -0.894 0.000 1.070 52 L CA -1.202 53.114 54.840 -0.875 0.000 1.338 52 L CB 1.101 42.962 42.059 -0.330 0.000 1.985 52 L HN 0.374 nan 8.230 nan 0.000 0.676 53 P HA 0.256 nan 4.420 nan 0.000 0.284 53 P C -0.525 176.665 177.300 -0.183 0.000 1.459 53 P CA -0.181 62.694 63.100 -0.375 0.000 0.982 53 P CB 1.751 33.331 31.700 -0.200 0.000 1.184 54 Q N 2.108 121.820 119.800 -0.147 0.000 3.119 54 Q HA -0.253 4.087 4.340 0.000 0.000 0.043 54 Q C 0.451 176.396 176.000 -0.091 0.000 1.647 54 Q CA 1.050 56.796 55.803 -0.095 0.000 0.297 54 Q CB -1.254 27.449 28.738 -0.059 0.000 0.586 54 Q HN 0.669 nan 8.270 nan 0.000 0.322 55 N N 3.631 122.279 118.700 -0.086 0.000 2.207 55 N HA -0.004 4.736 4.740 0.000 0.000 0.182 55 N C -1.043 174.429 175.510 -0.064 0.000 1.020 55 N CA 0.619 53.620 53.050 -0.082 0.000 0.858 55 N CB -0.027 38.410 38.487 -0.085 0.000 0.991 55 N HN 0.446 nan 8.380 nan 0.000 0.427 56 P HA -0.249 nan 4.420 nan 0.000 0.222 56 P C -0.614 176.663 177.300 -0.038 0.000 1.147 56 P CA 1.641 64.717 63.100 -0.041 0.000 0.958 56 P CB -0.182 31.498 31.700 -0.033 0.000 0.788 57 K N 0.838 121.218 120.400 -0.034 0.000 2.363 57 K HA 0.260 4.580 4.320 0.000 0.000 0.289 57 K C -0.020 176.561 176.600 -0.032 0.000 1.063 57 K CA 0.036 56.307 56.287 -0.026 0.000 0.967 57 K CB 0.684 33.173 32.500 -0.018 0.000 0.987 57 K HN -0.017 nan 8.250 nan 0.000 0.473 58 R N 2.647 123.130 120.500 -0.028 0.000 3.009 58 R HA 0.084 4.424 4.340 0.000 0.000 0.278 58 R C -1.213 175.075 176.300 -0.019 0.000 1.515 58 R CA -0.330 55.751 56.100 -0.032 0.000 1.055 58 R CB 0.811 31.076 30.300 -0.059 0.000 1.345 58 R HN 0.473 nan 8.270 nan 0.000 0.421 59 V N 4.229 124.141 119.914 -0.003 0.000 2.975 59 V HA -0.197 3.923 4.120 0.000 0.000 0.300 59 V C 1.667 177.768 176.094 0.011 0.000 1.186 59 V CA 1.217 63.522 62.300 0.008 0.000 1.311 59 V CB 0.232 32.066 31.823 0.019 0.000 0.917 59 V HN 0.984 nan 8.190 nan 0.000 0.512 60 N N 4.386 123.096 118.700 0.017 0.000 2.004 60 N HA -0.224 4.516 4.740 0.000 0.000 0.196 60 N C 1.639 177.179 175.510 0.050 0.000 1.064 60 N CA 1.408 54.474 53.050 0.028 0.000 0.855 60 N CB -0.350 38.155 38.487 0.029 0.000 1.056 60 N HN 0.499 nan 8.380 nan 0.000 0.423 61 R N 1.191 121.721 120.500 0.050 0.000 2.162 61 R HA -0.120 4.220 4.340 0.000 0.000 0.245 61 R C -0.566 175.782 176.300 0.081 0.000 1.129 61 R CA 2.219 58.356 56.100 0.062 0.000 0.940 61 R CB -1.692 28.637 30.300 0.047 0.000 0.875 61 R HN 0.394 nan 8.270 nan 0.000 0.437 62 P HA -0.200 nan 4.420 nan 0.000 0.214 62 P C 1.200 178.562 177.300 0.104 0.000 1.172 62 P CA 1.492 64.638 63.100 0.078 0.000 0.925 62 P CB -0.136 31.591 31.700 0.046 0.000 0.793 63 L N -1.162 120.088 121.223 0.044 0.000 2.082 63 L HA -0.302 4.038 4.340 0.000 0.000 0.223 63 L C 2.224 179.223 176.870 0.216 0.000 1.086 63 L CA 1.995 56.833 54.840 -0.004 0.000 0.793 63 L CB -0.852 41.201 42.059 -0.010 0.000 0.896 63 L HN 0.068 nan 8.230 nan 0.000 0.441 64 K N -1.241 119.313 120.400 0.257 0.000 2.276 64 K HA 0.095 4.415 4.320 0.000 0.000 0.198 64 K C 2.154 178.922 176.600 0.280 0.000 1.052 64 K CA 0.675 57.202 56.287 0.399 0.000 0.984 64 K CB -0.211 32.508 32.500 0.364 0.000 0.836 64 K HN 0.329 nan 8.250 nan 0.000 0.490 65 G N 2.355 111.261 108.800 0.177 0.000 2.517 65 G HA2 -0.331 3.629 3.960 0.000 0.000 0.222 65 G HA3 -0.331 3.629 3.960 0.000 0.000 0.222 65 G C 1.371 176.350 174.900 0.133 0.000 1.109 65 G CA 1.391 46.558 45.100 0.112 0.000 0.746 65 G HN 0.403 nan 8.290 nan 0.000 0.576 66 H N -0.152 118.983 119.070 0.107 0.000 2.260 66 H HA -0.051 4.505 4.556 0.000 0.000 0.304 66 H C 2.180 177.621 175.328 0.189 0.000 1.059 66 H CA 1.200 57.317 56.048 0.115 0.000 1.305 66 H CB -1.103 28.713 29.762 0.091 0.000 1.388 66 H HN 0.306 nan 8.280 nan 0.000 0.496 67 F N 1.857 121.744 119.950 -0.105 0.000 2.065 67 F HA -0.467 4.060 4.527 0.000 0.000 0.290 67 F C 2.719 178.365 175.800 -0.256 0.000 1.079 67 F CA 2.333 60.231 58.000 -0.170 0.000 1.261 67 F CB -0.594 38.483 39.000 0.129 0.000 0.968 67 F HN 0.424 nan 8.300 nan 0.000 0.496 68 A N -0.473 122.350 122.820 0.005 0.000 1.886 68 A HA -0.416 3.904 4.320 0.000 0.000 0.240 68 A C 1.975 179.523 177.584 -0.060 0.000 1.875 68 A CA 2.948 54.922 52.037 -0.105 0.000 0.760 68 A CB -0.982 17.977 19.000 -0.068 0.000 0.849 68 A HN 0.607 nan 8.150 nan 0.000 0.505 69 K N -1.852 118.506 120.400 -0.070 0.000 2.564 69 K HA 0.475 4.795 4.320 0.000 0.000 0.201 69 K C 0.101 176.642 176.600 -0.099 0.000 1.086 69 K CA 0.525 56.784 56.287 -0.046 0.000 1.062 69 K CB 0.085 32.567 32.500 -0.031 0.000 0.849 69 K HN 1.240 nan 8.250 nan 0.000 0.529 70 A N -0.029 122.630 122.820 -0.267 0.000 1.970 70 A HA -0.154 4.166 4.320 0.000 0.000 0.343 70 A C 0.660 178.133 177.584 -0.185 0.000 1.824 70 A CA 1.306 52.990 52.037 -0.588 0.000 1.760 70 A CB -0.801 18.102 19.000 -0.161 0.000 0.873 70 A HN 0.646 nan 8.150 nan 0.000 0.324 71 G N 0.622 109.445 108.800 0.039 0.000 2.482 71 G HA2 0.700 4.660 3.960 0.000 0.000 0.184 71 G HA3 0.700 4.660 3.960 0.000 0.000 0.184 71 G C 0.615 175.645 174.900 0.216 0.000 1.331 71 G CA 1.231 46.436 45.100 0.175 0.000 0.668 71 G HN 2.471 nan 8.290 nan 0.000 0.631 72 V N -3.481 116.575 119.914 0.237 0.000 3.746 72 V HA 0.430 4.550 4.120 0.000 0.000 0.329 72 V C -0.330 175.732 176.094 -0.054 0.000 1.921 72 V CA -0.337 61.990 62.300 0.046 0.000 0.929 72 V CB 0.963 32.800 31.823 0.022 0.000 0.849 72 V HN 0.002 nan 8.190 nan 0.000 0.472 73 E N 2.151 122.307 120.200 -0.073 0.000 2.419 73 E HA 0.322 4.672 4.350 0.000 0.000 0.190 73 E C -2.192 174.301 176.600 -0.178 0.000 1.040 73 E CA -1.172 55.153 56.400 -0.125 0.000 0.900 73 E CB -0.040 29.575 29.700 -0.141 0.000 1.054 73 E HN 0.654 nan 8.360 nan 0.000 0.462 74 P HA 0.136 nan 4.420 nan 0.000 0.317 74 P C 0.706 178.078 177.300 0.120 0.000 1.307 74 P CA -0.091 62.941 63.100 -0.113 0.000 0.749 74 P CB 1.518 33.348 31.700 0.216 0.000 1.377 75 V N -5.341 114.886 119.914 0.522 0.000 3.777 75 V HA 0.216 4.336 4.120 0.000 0.000 0.285 75 V C 0.635 176.914 176.094 0.308 0.000 1.668 75 V CA -0.209 62.296 62.300 0.343 0.000 1.178 75 V CB -0.798 31.187 31.823 0.269 0.000 0.962 75 V HN 0.469 nan 8.190 nan 0.000 0.411 76 R N 1.676 122.407 120.500 0.385 0.000 2.248 76 R HA 0.766 5.106 4.340 0.000 0.000 0.337 76 R C -0.873 175.439 176.300 0.021 0.000 1.106 76 R CA -0.303 55.752 56.100 -0.074 0.000 0.959 76 R CB 1.065 30.961 30.300 -0.674 0.000 1.075 76 R HN 0.591 nan 8.270 nan 0.000 0.480 77 I N 3.913 124.496 120.570 0.023 0.000 2.802 77 I HA 0.515 4.685 4.170 0.000 0.000 0.298 77 I C -1.666 174.461 176.117 0.017 0.000 1.176 77 I CA -1.172 60.148 61.300 0.033 0.000 1.025 77 I CB 1.999 40.036 38.000 0.061 0.000 1.243 77 I HN 0.657 nan 8.210 nan 0.000 0.424 78 L N 5.290 126.523 121.223 0.017 0.000 2.966 78 L HA 0.632 4.972 4.340 0.000 0.000 0.290 78 L C -1.443 175.438 176.870 0.018 0.000 0.933 78 L CA -0.555 54.294 54.840 0.014 0.000 1.053 78 L CB 1.234 43.294 42.059 0.003 0.000 1.631 78 L HN 0.766 nan 8.230 nan 0.000 0.350 79 R N 0.501 121.011 120.500 0.016 0.000 2.728 79 R HA 0.680 5.020 4.340 0.000 0.000 0.274 79 R C -2.110 174.198 176.300 0.014 0.000 1.032 79 R CA -0.611 55.500 56.100 0.018 0.000 0.866 79 R CB 2.123 32.441 30.300 0.029 0.000 1.263 79 R HN 0.455 nan 8.270 nan 0.000 0.475 80 E N 3.283 123.488 120.200 0.009 0.000 2.292 80 E HA 0.334 4.684 4.350 0.000 0.000 0.272 80 E C -0.972 175.622 176.600 -0.009 0.000 0.881 80 E CA -0.796 55.606 56.400 0.004 0.000 0.754 80 E CB 1.395 31.097 29.700 0.003 0.000 1.201 80 E HN 0.622 nan 8.360 nan 0.000 0.425 81 I N 3.047 123.616 120.570 -0.002 0.000 2.588 81 I HA 0.102 4.272 4.170 0.000 0.000 0.283 81 I C 0.522 176.618 176.117 -0.036 0.000 1.119 81 I CA -0.113 61.182 61.300 -0.008 0.000 1.419 81 I CB 0.235 38.243 38.000 0.013 0.000 1.394 81 I HN 0.462 nan 8.210 nan 0.000 0.562 82 R N 4.083 124.536 120.500 -0.079 0.000 3.209 82 R HA -0.170 4.170 4.340 0.000 0.000 0.252 82 R C -1.418 174.827 176.300 -0.093 0.000 0.958 82 R CA 0.335 56.378 56.100 -0.096 0.000 0.651 82 R CB -1.900 28.382 30.300 -0.031 0.000 1.142 82 R HN 0.677 nan 8.270 nan 0.000 0.441 83 D N 0.451 120.760 120.400 -0.153 0.000 2.429 83 D HA 0.132 4.772 4.640 0.000 0.000 0.255 83 D C 0.015 176.258 176.300 -0.094 0.000 1.257 83 D CA -0.570 53.378 54.000 -0.087 0.000 0.890 83 D CB 0.292 41.052 40.800 -0.067 0.000 1.267 83 D HN 0.043 nan 8.370 nan 0.000 0.521 84 F N 1.696 121.505 119.950 -0.235 0.000 2.633 84 F HA 0.108 4.635 4.527 0.000 0.000 0.338 84 F C 0.218 175.944 175.800 -0.123 0.000 1.206 84 F CA 0.009 57.884 58.000 -0.208 0.000 1.378 84 F CB 0.407 39.344 39.000 -0.104 0.000 1.116 84 F HN 0.224 nan 8.300 nan 0.000 0.615 85 N N 5.359 123.680 118.700 -0.633 0.000 2.776 85 N HA 0.212 4.952 4.740 0.000 0.000 0.245 85 N C -2.307 172.606 175.510 -0.994 0.000 1.121 85 N CA -1.204 51.481 53.050 -0.608 0.000 0.852 85 N CB 1.014 39.372 38.487 -0.215 0.000 1.142 85 N HN 0.371 nan 8.380 nan 0.000 0.514 86 P HA 0.106 nan 4.420 nan 0.000 0.271 86 P C -0.465 176.649 177.300 -0.310 0.000 1.535 86 P CA 0.874 63.626 63.100 -0.581 0.000 0.820 86 P CB 0.436 31.923 31.700 -0.355 0.000 1.606 87 E N -1.610 118.417 120.200 -0.288 0.000 2.429 87 E HA 0.417 4.767 4.350 0.000 0.000 0.277 87 E C -0.271 176.259 176.600 -0.116 0.000 1.130 87 E CA -0.556 55.749 56.400 -0.159 0.000 0.875 87 E CB 0.645 30.265 29.700 -0.134 0.000 1.443 87 E HN -0.031 nan 8.360 nan 0.000 0.444 88 G N 0.680 109.438 108.800 -0.070 0.000 3.993 88 G HA2 0.419 4.379 3.960 0.000 0.000 0.294 88 G HA3 0.419 4.379 3.960 0.000 0.000 0.294 88 G C -0.610 174.270 174.900 -0.034 0.000 1.043 88 G CA 0.177 45.253 45.100 -0.040 0.000 0.839 88 G HN 0.222 nan 8.290 nan 0.000 0.516 89 D N -1.117 119.253 120.400 -0.051 0.000 2.367 89 D HA 0.211 4.851 4.640 0.000 0.000 0.176 89 D C -1.054 175.210 176.300 -0.061 0.000 0.959 89 D CA -0.200 53.776 54.000 -0.040 0.000 0.952 89 D CB 0.656 41.442 40.800 -0.023 0.000 4.022 89 D HN -0.051 nan 8.370 nan 0.000 0.476 90 T N 1.482 115.996 114.554 -0.067 0.000 2.901 90 T HA 0.635 4.985 4.350 0.000 0.000 0.293 90 T C 0.133 174.789 174.700 -0.073 0.000 1.084 90 T CA 0.051 62.097 62.100 -0.090 0.000 1.008 90 T CB 1.858 70.646 68.868 -0.132 0.000 1.170 90 T HN 0.206 nan 8.240 nan 0.000 0.509 91 V N 1.467 121.331 119.914 -0.083 0.000 2.870 91 V HA 0.364 4.484 4.120 0.000 0.000 0.232 91 V C 1.158 177.215 176.094 -0.062 0.000 1.161 91 V CA 1.915 64.180 62.300 -0.057 0.000 1.204 91 V CB 0.439 32.240 31.823 -0.038 0.000 1.003 91 V HN 1.082 nan 8.190 nan 0.000 0.499 92 T N -0.942 113.560 114.554 -0.087 0.000 5.618 92 T HA -0.090 4.260 4.350 0.000 0.000 0.270 92 T C 0.028 174.715 174.700 -0.022 0.000 2.206 92 T CA 0.491 62.552 62.100 -0.065 0.000 3.782 92 T CB -1.250 67.624 68.868 0.011 0.000 0.436 92 T HN 1.477 nan 8.240 nan 0.000 0.302 93 V N 3.023 122.933 119.914 -0.006 0.000 2.843 93 V HA 0.252 4.372 4.120 0.000 0.000 0.305 93 V C 1.300 177.392 176.094 -0.004 0.000 1.120 93 V CA 0.947 63.254 62.300 0.011 0.000 1.254 93 V CB 0.354 32.179 31.823 0.004 0.000 0.901 93 V HN 0.679 nan 8.190 nan 0.000 0.503 94 E N 1.320 121.533 120.200 0.023 0.000 5.333 94 E HA -0.355 3.995 4.350 0.000 0.000 0.166 94 E C 1.095 177.694 176.600 -0.001 0.000 1.305 94 E CA 2.205 58.617 56.400 0.019 0.000 2.018 94 E CB -1.306 28.392 29.700 -0.003 0.000 1.888 94 E HN 0.829 nan 8.360 nan 0.000 0.334 95 I N -0.024 120.494 120.570 -0.087 0.000 2.161 95 I HA -0.231 3.939 4.170 0.000 0.000 0.246 95 I C 1.309 177.264 176.117 -0.270 0.000 1.048 95 I CA 1.915 63.048 61.300 -0.278 0.000 1.314 95 I CB -0.145 37.619 38.000 -0.392 0.000 1.014 95 I HN 0.100 nan 8.210 nan 0.000 0.418 96 F N -0.246 119.699 119.950 -0.008 0.000 2.565 96 F HA 0.388 4.915 4.527 0.000 0.000 0.313 96 F C -0.070 175.729 175.800 -0.002 0.000 1.091 96 F CA -1.262 56.734 58.000 -0.006 0.000 0.915 96 F CB 1.528 40.523 39.000 -0.007 0.000 1.208 96 F HN -0.249 nan 8.300 nan 0.000 0.453 97 K N 2.751 123.282 120.400 0.218 0.000 2.385 97 K HA 0.612 4.932 4.320 0.000 0.000 0.248 97 K C -3.226 173.412 176.600 0.063 0.000 0.955 97 K CA -2.061 54.293 56.287 0.111 0.000 0.816 97 K CB 2.433 34.983 32.500 0.084 0.000 1.250 97 K HN 0.146 nan 8.250 nan 0.000 0.434 98 P HA 0.004 nan 4.420 nan 0.000 0.277 98 P C 0.514 177.825 177.300 0.018 0.000 1.276 98 P CA 0.528 63.640 63.100 0.020 0.000 0.788 98 P CB 0.287 32.007 31.700 0.034 0.000 1.114 99 G N -1.186 107.618 108.800 0.006 0.000 2.162 99 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 99 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 99 G C 0.014 174.908 174.900 -0.009 0.000 0.976 99 G CA 0.152 45.259 45.100 0.012 0.000 0.655 99 G HN 0.629 nan 8.290 nan 0.000 0.533 100 E N -0.496 119.686 120.200 -0.031 0.000 2.222 100 E HA 0.610 4.960 4.350 0.000 0.000 0.267 100 E C 0.051 176.594 176.600 -0.096 0.000 0.963 100 E CA -1.088 55.279 56.400 -0.055 0.000 0.837 100 E CB 1.089 30.752 29.700 -0.061 0.000 1.183 100 E HN 0.018 nan 8.360 nan 0.000 0.403 101 R N 1.383 121.821 120.500 -0.102 0.000 2.474 101 R HA 0.497 4.837 4.340 0.000 0.000 0.295 101 R C -1.006 175.193 176.300 -0.168 0.000 0.980 101 R CA -0.650 55.382 56.100 -0.113 0.000 0.934 101 R CB 1.412 31.666 30.300 -0.077 0.000 1.101 101 R HN 0.400 nan 8.270 nan 0.000 0.469 102 V N 2.144 121.956 119.914 -0.170 0.000 3.102 102 V HA 0.611 4.731 4.120 0.000 0.000 0.312 102 V C -1.391 174.622 176.094 -0.136 0.000 1.135 102 V CA -0.699 61.474 62.300 -0.212 0.000 1.022 102 V CB 2.714 34.377 31.823 -0.267 0.000 1.056 102 V HN 0.752 nan 8.190 nan 0.000 0.436 103 D N 2.180 122.507 120.400 -0.121 0.000 2.575 103 D HA 0.782 5.422 4.640 0.000 0.000 0.236 103 D C -1.185 175.078 176.300 -0.061 0.000 1.075 103 D CA -0.121 53.836 54.000 -0.072 0.000 0.860 103 D CB 2.415 43.186 40.800 -0.048 0.000 1.475 103 D HN 0.540 nan 8.370 nan 0.000 0.474 104 V N 0.063 119.951 119.914 -0.042 0.000 3.264 104 V HA 0.652 4.772 4.120 0.000 0.000 0.294 104 V C -0.409 175.674 176.094 -0.020 0.000 1.429 104 V CA -0.335 61.947 62.300 -0.029 0.000 1.053 104 V CB 2.447 34.247 31.823 -0.039 0.000 1.128 104 V HN 0.821 nan 8.190 nan 0.000 0.452 105 T N -0.221 114.326 114.554 -0.012 0.000 2.669 105 T HA 0.714 5.064 4.350 0.000 0.000 0.283 105 T C -0.450 174.244 174.700 -0.010 0.000 1.967 105 T CA 0.898 62.991 62.100 -0.012 0.000 0.941 105 T CB 0.867 69.729 68.868 -0.010 0.000 2.124 105 T HN 2.314 nan 8.240 nan 0.000 0.439 106 G N 0.223 109.017 108.800 -0.011 0.000 2.491 106 G HA2 0.366 4.326 3.960 0.000 0.000 0.183 106 G HA3 0.366 4.326 3.960 0.000 0.000 0.183 106 G C -0.678 174.214 174.900 -0.013 0.000 1.221 106 G CA 0.267 45.359 45.100 -0.013 0.000 0.996 106 G HN 1.018 nan 8.290 nan 0.000 0.474 107 T N 1.405 115.950 114.554 -0.015 0.000 2.900 107 T HA 0.483 4.833 4.350 0.000 0.000 0.307 107 T C 0.326 175.017 174.700 -0.014 0.000 1.065 107 T CA 0.565 62.657 62.100 -0.013 0.000 1.105 107 T CB 0.983 69.844 68.868 -0.011 0.000 0.979 107 T HN 0.787 nan 8.240 nan 0.000 0.544 108 S N 2.670 118.360 115.700 -0.017 0.000 2.423 108 S HA 0.281 4.751 4.470 0.000 0.000 0.317 108 S C 0.148 174.734 174.600 -0.024 0.000 1.065 108 S CA -1.018 57.170 58.200 -0.021 0.000 1.111 108 S CB 0.496 63.680 63.200 -0.026 0.000 0.968 108 S HN 0.511 nan 8.310 nan 0.000 0.474 109 K N 1.755 122.145 120.400 -0.017 0.000 2.604 109 K HA -0.084 4.236 4.320 0.000 0.000 0.278 109 K C 0.898 177.483 176.600 -0.025 0.000 0.975 109 K CA 0.439 56.719 56.287 -0.013 0.000 1.066 109 K CB 0.192 32.688 32.500 -0.008 0.000 0.840 109 K HN 0.809 nan 8.250 nan 0.000 0.491 110 G N 3.423 112.214 108.800 -0.016 0.000 2.915 110 G HA2 0.055 4.015 3.960 0.000 0.000 0.298 110 G HA3 0.055 4.015 3.960 0.000 0.000 0.298 110 G C 0.646 175.529 174.900 -0.029 0.000 0.837 110 G CA -0.394 44.687 45.100 -0.033 0.000 1.752 110 G HN 0.611 nan 8.290 nan 0.000 0.526 111 R N 1.030 121.493 120.500 -0.061 0.000 2.205 111 R HA 0.197 4.537 4.340 0.000 0.000 0.221 111 R C 1.799 178.098 176.300 -0.002 0.000 1.101 111 R CA 2.483 58.563 56.100 -0.034 0.000 0.869 111 R CB -0.220 30.055 30.300 -0.042 0.000 0.815 111 R HN 0.692 nan 8.270 nan 0.000 0.434 112 G N -3.287 105.453 108.800 -0.101 0.000 2.564 112 G HA2 0.214 4.174 3.960 0.000 0.000 0.139 112 G HA3 0.214 4.174 3.960 0.000 0.000 0.139 112 G C -1.382 173.323 174.900 -0.326 0.000 1.147 112 G CA -0.579 44.546 45.100 0.041 0.000 1.031 112 G HN 0.137 nan 8.290 nan 0.000 0.482 113 F N 1.790 121.816 119.950 0.127 0.000 2.564 113 F HA 0.770 5.297 4.527 0.000 0.000 0.329 113 F C 0.576 176.441 175.800 0.109 0.000 1.458 113 F CA -0.751 57.346 58.000 0.161 0.000 1.117 113 F CB 1.341 40.432 39.000 0.152 0.000 1.383 113 F HN 0.666 nan 8.300 nan 0.000 0.571 114 A N 0.514 123.431 122.820 0.163 0.000 2.288 114 A HA 0.756 5.076 4.320 0.000 0.000 0.320 114 A C 0.857 178.446 177.584 0.009 0.000 1.217 114 A CA -0.158 51.932 52.037 0.087 0.000 0.840 114 A CB 0.313 19.351 19.000 0.064 0.000 1.179 114 A HN 0.617 nan 8.150 nan 0.000 0.504 115 G N 0.397 109.219 108.800 0.036 0.000 2.413 115 G HA2 0.251 4.211 3.960 0.000 0.000 0.300 115 G HA3 0.251 4.211 3.960 0.000 0.000 0.300 115 G C 1.358 176.256 174.900 -0.004 0.000 1.370 115 G CA 0.519 45.616 45.100 -0.004 0.000 1.110 115 G HN 1.592 nan 8.290 nan 0.000 0.596 116 V N -2.150 117.742 119.914 -0.036 0.000 2.250 116 V HA -0.314 3.806 4.120 0.000 0.000 0.253 116 V C 2.679 179.072 176.094 0.498 0.000 1.065 116 V CA 2.512 64.826 62.300 0.022 0.000 1.039 116 V CB -1.118 30.704 31.823 -0.001 0.000 0.647 116 V HN 0.542 nan 8.190 nan 0.000 0.446 117 M N -0.247 119.512 119.600 0.265 0.000 3.092 117 M HA -0.233 4.247 4.480 0.000 0.000 0.270 117 M C 1.979 178.386 176.300 0.178 0.000 1.042 117 M CA 2.330 57.741 55.300 0.186 0.000 1.052 117 M CB -0.949 31.713 32.600 0.103 0.000 1.250 117 M HN 0.473 nan 8.290 nan 0.000 0.529 118 K N -1.463 119.010 120.400 0.122 0.000 3.134 118 K HA 0.043 4.363 4.320 0.000 0.000 0.164 118 K C 1.598 178.253 176.600 0.092 0.000 1.133 118 K CA -0.183 56.144 56.287 0.068 0.000 1.402 118 K CB -0.508 32.000 32.500 0.013 0.000 1.945 118 K HN 0.198 nan 8.250 nan 0.000 0.482 119 R N -0.193 120.240 120.500 -0.111 0.000 3.570 119 R HA -0.247 4.093 4.340 0.000 0.000 0.400 119 R C 1.190 177.474 176.300 -0.028 0.000 0.601 119 R CA 2.639 58.533 56.100 -0.344 0.000 0.561 119 R CB -1.630 28.417 30.300 -0.423 0.000 0.620 119 R HN 0.624 nan 8.270 nan 0.000 0.312 120 W N 1.079 122.259 121.300 -0.199 0.000 2.600 120 W HA 0.423 5.083 4.660 0.000 0.000 0.517 120 W C 1.098 177.601 176.519 -0.026 0.000 1.750 120 W CA -0.531 56.754 57.345 -0.100 0.000 1.805 120 W CB -1.152 28.245 29.460 -0.105 0.000 2.314 120 W HN 0.344 nan 8.180 nan 0.000 0.726 121 N N -1.023 117.294 118.700 -0.638 0.000 2.345 121 N HA 0.035 4.775 4.740 0.000 0.000 0.258 121 N C -0.298 174.303 175.510 -1.514 0.000 1.324 121 N CA -0.301 52.270 53.050 -0.797 0.000 0.910 121 N CB -0.274 38.062 38.487 -0.252 0.000 1.108 121 N HN 0.152 nan 8.380 nan 0.000 0.423 122 F N 1.109 120.195 119.950 -1.442 0.000 2.387 122 F HA -0.188 4.339 4.527 0.000 0.000 0.152 122 F C 0.589 176.017 175.800 -0.621 0.000 1.088 122 F CA -0.186 57.189 58.000 -1.041 0.000 0.774 122 F CB -2.118 36.203 39.000 -1.131 0.000 0.605 122 F HN 0.200 nan 8.300 nan 0.000 0.814 123 A N 2.112 124.784 122.820 -0.246 0.000 2.858 123 A HA 0.326 4.646 4.320 0.000 0.000 0.290 123 A C 1.615 179.252 177.584 0.088 0.000 1.683 123 A CA 0.717 52.732 52.037 -0.036 0.000 1.180 123 A CB -1.191 17.758 19.000 -0.084 0.000 0.954 123 A HN 1.762 nan 8.150 nan 0.000 0.592 124 G N 1.901 110.861 108.800 0.266 0.000 2.522 124 G HA2 0.044 4.004 3.960 0.000 0.000 0.436 124 G HA3 0.044 4.004 3.960 0.000 0.000 0.436 124 G C 1.058 175.995 174.900 0.061 0.000 1.353 124 G CA 0.277 45.491 45.100 0.190 0.000 0.917 124 G HN 1.799 nan 8.290 nan 0.000 0.527 125 G N 0.577 109.310 108.800 -0.110 0.000 2.393 125 G HA2 0.512 4.472 3.960 0.000 0.000 0.268 125 G HA3 0.512 4.472 3.960 0.000 0.000 0.268 125 G C -1.780 173.103 174.900 -0.029 0.000 1.472 125 G CA 0.845 45.844 45.100 -0.168 0.000 1.059 125 G HN 0.877 nan 8.290 nan 0.000 0.555 126 P HA 0.492 nan 4.420 nan 0.000 0.296 126 P C -1.927 175.404 177.300 0.051 0.000 1.287 126 P CA -0.524 62.600 63.100 0.039 0.000 0.995 126 P CB 3.203 34.873 31.700 -0.049 0.000 1.423 127 D N -1.493 118.859 120.400 -0.079 0.000 2.616 127 D HA 0.474 5.114 4.640 0.000 0.000 0.238 127 D C 0.043 176.223 176.300 -0.200 0.000 1.354 127 D CA 0.139 54.047 54.000 -0.155 0.000 0.970 127 D CB 0.833 41.452 40.800 -0.302 0.000 1.369 127 D HN 0.428 nan 8.370 nan 0.000 0.585 128 S N 1.604 117.249 115.700 -0.092 0.000 1.660 128 S HA -0.097 4.373 4.470 0.000 0.000 0.105 128 S C 0.716 175.512 174.600 0.326 0.000 0.494 128 S CA -0.259 57.996 58.200 0.091 0.000 1.581 128 S CB -0.771 62.518 63.200 0.148 0.000 0.827 128 S HN 0.483 nan 8.310 nan 0.000 0.258 129 H N 1.391 120.468 119.070 0.011 0.000 2.885 129 H HA 0.548 5.104 4.556 0.000 0.000 0.260 129 H C 0.974 176.328 175.328 0.043 0.000 0.985 129 H CA 0.004 56.066 56.048 0.022 0.000 1.210 129 H CB 1.015 30.789 29.762 0.020 0.000 1.466 129 H HN 0.552 nan 8.280 nan 0.000 0.493 130 G N 0.453 109.332 108.800 0.132 0.000 2.730 130 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 130 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 130 G C -0.044 174.930 174.900 0.124 0.000 1.456 130 G CA -0.212 44.965 45.100 0.127 0.000 0.996 130 G HN 0.271 nan 8.290 nan 0.000 0.528 131 A N 2.303 125.192 122.820 0.114 0.000 2.545 131 A HA 0.281 4.601 4.320 0.000 0.000 0.263 131 A C 0.497 178.120 177.584 0.066 0.000 1.202 131 A CA -0.159 51.926 52.037 0.081 0.000 0.959 131 A CB 0.144 19.169 19.000 0.041 0.000 1.124 131 A HN 0.627 nan 8.150 nan 0.000 0.543 132 H N 1.303 120.377 119.070 0.007 0.000 2.680 132 H HA 0.357 4.913 4.556 0.000 0.000 0.224 132 H C 0.048 175.300 175.328 -0.127 0.000 1.866 132 H CA 0.309 56.338 56.048 -0.031 0.000 1.302 132 H CB -0.108 29.654 29.762 -0.000 0.000 1.709 132 H HN 0.252 nan 8.280 nan 0.000 0.537 133 K N 2.107 122.462 120.400 -0.076 0.000 2.637 133 K HA -0.121 4.199 4.320 0.000 0.000 0.178 133 K C 0.141 176.552 176.600 -0.315 0.000 1.350 133 K CA -0.022 55.944 56.287 -0.535 0.000 0.603 133 K CB -1.517 30.134 32.500 -1.415 0.000 2.706 133 K HN 0.620 nan 8.250 nan 0.000 0.611 134 I N 2.417 122.993 120.570 0.010 0.000 2.907 134 I HA -0.428 3.742 4.170 0.000 0.000 0.201 134 I C 1.770 178.047 176.117 0.267 0.000 0.920 134 I CA 2.032 63.414 61.300 0.137 0.000 2.606 134 I CB 0.049 38.099 38.000 0.084 0.000 0.713 134 I HN 0.525 nan 8.210 nan 0.000 0.360 135 H N 2.892 122.044 119.070 0.135 0.000 1.472 135 H HA -0.294 4.262 4.556 0.000 0.000 0.090 135 H C 0.501 175.919 175.328 0.149 0.000 0.607 135 H CA 2.278 58.384 56.048 0.097 0.000 1.899 135 H CB -0.262 29.540 29.762 0.067 0.000 2.254 135 H HN 0.738 nan 8.280 nan 0.000 0.961 136 R N 2.387 123.067 120.500 0.299 0.000 2.950 136 R HA 0.606 4.946 4.340 0.000 0.000 0.253 136 R C 0.128 176.746 176.300 0.530 0.000 1.168 136 R CA 0.133 56.354 56.100 0.202 0.000 1.014 136 R CB 1.341 31.676 30.300 0.059 0.000 1.228 136 R HN 0.869 nan 8.270 nan 0.000 0.487 137 H N -3.888 115.234 119.070 0.086 0.000 3.160 137 H HA 0.439 4.995 4.556 0.000 0.000 0.262 137 H C -2.867 172.502 175.328 0.067 0.000 1.554 137 H CA -1.501 54.588 56.048 0.068 0.000 1.202 137 H CB -0.519 29.277 29.762 0.056 0.000 1.910 137 H HN 0.588 nan 8.280 nan 0.000 0.750 138 P HA 0.149 nan 4.420 nan 0.000 0.287 138 P C 0.759 178.050 177.300 -0.015 0.000 1.281 138 P CA 0.431 63.540 63.100 0.015 0.000 0.781 138 P CB 1.364 33.072 31.700 0.012 0.000 0.903 139 G N 3.255 112.016 108.800 -0.064 0.000 2.081 139 G HA2 -0.078 3.882 3.960 0.000 0.000 0.190 139 G HA3 -0.078 3.882 3.960 0.000 0.000 0.190 139 G C -0.130 174.750 174.900 -0.033 0.000 1.552 139 G CA 0.212 45.283 45.100 -0.048 0.000 1.019 139 G HN 0.617 nan 8.290 nan 0.000 0.394 140 S N -0.725 114.950 115.700 -0.041 0.000 2.502 140 S HA 0.392 4.862 4.470 0.000 0.000 0.304 140 S C 0.864 175.445 174.600 -0.031 0.000 1.097 140 S CA -0.483 57.702 58.200 -0.025 0.000 1.045 140 S CB 1.163 64.355 63.200 -0.013 0.000 1.019 140 S HN 0.753 nan 8.310 nan 0.000 0.481 141 I N 2.539 123.101 120.570 -0.015 0.000 3.735 141 I HA 0.589 4.759 4.170 0.000 0.000 0.310 141 I C 0.909 177.042 176.117 0.028 0.000 1.270 141 I CA 0.234 61.535 61.300 0.001 0.000 1.207 141 I CB -0.520 37.479 38.000 -0.001 0.000 1.013 141 I HN 0.791 nan 8.210 nan 0.000 0.452 142 G N 1.522 110.332 108.800 0.017 0.000 2.249 142 G HA2 0.019 3.979 3.960 0.000 0.000 0.089 142 G HA3 0.019 3.979 3.960 0.000 0.000 0.089 142 G C -1.527 173.382 174.900 0.015 0.000 1.206 142 G CA -0.182 44.935 45.100 0.027 0.000 1.190 142 G HN 0.556 nan 8.290 nan 0.000 0.454 143 N N -0.635 118.077 118.700 0.019 0.000 3.322 143 N HA 0.368 5.108 4.740 0.000 0.000 0.233 143 N C -0.646 174.871 175.510 0.012 0.000 1.399 143 N CA -0.942 52.115 53.050 0.012 0.000 0.894 143 N CB 1.486 39.977 38.487 0.008 0.000 1.440 143 N HN 0.916 nan 8.380 nan 0.000 0.503 144 R N 0.648 121.153 120.500 0.008 0.000 2.543 144 R HA 0.134 4.474 4.340 0.000 0.000 0.277 144 R C -0.093 176.212 176.300 0.008 0.000 1.074 144 R CA -0.009 56.095 56.100 0.007 0.000 1.076 144 R CB 0.267 30.570 30.300 0.005 0.000 0.993 144 R HN 0.532 nan 8.270 nan 0.000 0.459 145 K N 1.224 121.629 120.400 0.008 0.000 2.748 145 K HA -0.255 4.065 4.320 0.000 0.000 0.235 145 K C 0.840 177.445 176.600 0.009 0.000 0.910 145 K CA 1.684 57.976 56.287 0.008 0.000 0.689 145 K CB -1.927 30.576 32.500 0.006 0.000 1.234 145 K HN 0.802 nan 8.250 nan 0.000 0.479 146 T N 0.334 114.894 114.554 0.010 0.000 2.698 146 T HA -0.050 4.300 4.350 0.000 0.000 0.260 146 T C -0.439 174.270 174.700 0.015 0.000 1.044 146 T CA 1.709 63.815 62.100 0.010 0.000 1.149 146 T CB -0.209 68.664 68.868 0.009 0.000 0.864 146 T HN 0.351 nan 8.240 nan 0.000 0.419 147 P HA 0.307 nan 4.420 nan 0.000 0.289 147 P C 0.405 177.718 177.300 0.022 0.000 1.239 147 P CA 0.485 63.602 63.100 0.029 0.000 0.915 147 P CB 0.767 32.498 31.700 0.051 0.000 1.400 148 G N 1.982 110.793 108.800 0.018 0.000 2.545 148 G HA2 -0.003 3.957 3.960 0.000 0.000 0.279 148 G HA3 -0.003 3.957 3.960 0.000 0.000 0.279 148 G C -0.048 174.860 174.900 0.013 0.000 1.131 148 G CA 0.162 45.270 45.100 0.013 0.000 1.100 148 G HN 0.740 nan 8.290 nan 0.000 0.525 149 R N -3.462 117.048 120.500 0.017 0.000 3.828 149 R HA 0.321 4.661 4.340 0.000 0.000 0.241 149 R C -1.222 175.093 176.300 0.025 0.000 0.816 149 R CA -0.033 56.076 56.100 0.015 0.000 0.726 149 R CB -0.495 29.809 30.300 0.008 0.000 1.642 149 R HN 1.121 nan 8.270 nan 0.000 0.440 150 V N 1.434 121.359 119.914 0.018 0.000 2.539 150 V HA 0.383 4.503 4.120 0.000 0.000 0.292 150 V C 0.803 176.922 176.094 0.042 0.000 1.045 150 V CA -0.183 62.132 62.300 0.026 0.000 0.945 150 V CB 1.160 32.980 31.823 -0.004 0.000 0.993 150 V HN 0.593 nan 8.190 nan 0.000 0.464 151 Y N 4.728 125.012 120.300 -0.027 0.000 3.026 151 Y HA -0.104 4.446 4.550 0.000 0.000 0.525 151 Y C 1.631 177.517 175.900 -0.023 0.000 1.322 151 Y CA 1.645 59.729 58.100 -0.027 0.000 2.224 151 Y CB 0.337 38.776 38.460 -0.036 0.000 1.761 151 Y HN 0.673 nan 8.280 nan 0.000 0.682 152 K N -1.149 118.000 120.400 -2.085 0.000 2.612 152 K HA 0.299 4.619 4.320 0.000 0.000 0.199 152 K C -0.303 175.755 176.600 -0.903 0.000 1.520 152 K CA 0.564 56.067 56.287 -1.308 0.000 1.039 152 K CB 0.625 32.607 32.500 -0.863 0.000 1.286 152 K HN 0.621 nan 8.250 nan 0.000 0.622 153 G N 1.606 109.984 108.800 -0.703 0.000 5.413 153 G HA2 0.127 4.087 3.960 0.000 0.000 0.206 153 G HA3 0.127 4.087 3.960 0.000 0.000 0.206 153 G C -1.244 173.803 174.900 0.246 0.000 0.794 153 G CA -0.400 44.694 45.100 -0.010 0.000 0.751 153 G HN 0.214 nan 8.290 nan 0.000 0.334 154 K N 0.878 121.446 120.400 0.279 0.000 2.095 154 K HA 0.678 4.998 4.320 0.000 0.000 0.252 154 K C 0.523 177.132 176.600 0.014 0.000 0.977 154 K CA -0.941 55.428 56.287 0.137 0.000 0.900 154 K CB 1.025 33.587 32.500 0.104 0.000 1.060 154 K HN 0.005 nan 8.250 nan 0.000 0.449 155 K N 0.897 121.262 120.400 -0.057 0.000 2.606 155 K HA -0.048 4.272 4.320 0.000 0.000 0.279 155 K C -0.187 176.335 176.600 -0.130 0.000 0.961 155 K CA 0.373 56.601 56.287 -0.098 0.000 1.002 155 K CB -0.277 32.088 32.500 -0.226 0.000 0.871 155 K HN 0.753 nan 8.250 nan 0.000 0.508 156 M N 0.006 119.566 119.600 -0.066 0.000 2.490 156 M HA 0.320 4.800 4.480 0.000 0.000 0.286 156 M C -1.247 175.052 176.300 -0.001 0.000 1.185 156 M CA -0.161 55.114 55.300 -0.042 0.000 0.912 156 M CB 1.977 34.602 32.600 0.041 0.000 1.744 156 M HN 0.806 nan 8.290 nan 0.000 0.494 157 A N 1.859 124.670 122.820 -0.014 0.000 2.363 157 A HA 0.539 4.859 4.320 0.000 0.000 0.291 157 A C 0.964 178.713 177.584 0.274 0.000 1.210 157 A CA 1.036 53.096 52.037 0.040 0.000 0.892 157 A CB -1.280 17.757 19.000 0.062 0.000 1.121 157 A HN 2.486 nan 8.150 nan 0.000 0.522 158 G N -2.143 106.836 108.800 0.299 0.000 2.545 158 G HA2 -0.030 3.930 3.960 0.000 0.000 0.216 158 G HA3 -0.030 3.930 3.960 0.000 0.000 0.216 158 G C -0.133 174.961 174.900 0.323 0.000 1.314 158 G CA 0.435 45.783 45.100 0.413 0.000 0.906 158 G HN 1.938 nan 8.290 nan 0.000 0.563 159 H N 0.447 119.437 119.070 -0.133 0.000 3.191 159 H HA 0.451 5.007 4.556 0.000 0.000 0.261 159 H C -0.388 174.630 175.328 -0.517 0.000 1.013 159 H CA 1.038 56.695 56.048 -0.653 0.000 1.457 159 H CB -0.487 29.000 29.762 -0.458 0.000 1.535 159 H HN 0.505 nan 8.280 nan 0.000 0.518 160 Y N 3.343 123.258 120.300 -0.641 0.000 2.640 160 Y HA 0.289 4.839 4.550 0.000 0.000 0.295 160 Y C 0.850 176.495 175.900 -0.426 0.000 1.023 160 Y CA 0.034 57.893 58.100 -0.403 0.000 1.163 160 Y CB 1.125 39.466 38.460 -0.199 0.000 1.145 160 Y HN 0.745 nan 8.280 nan 0.000 0.609 161 G N -0.059 108.417 108.800 -0.541 0.000 2.570 161 G HA2 0.352 4.312 3.960 0.000 0.000 0.213 161 G HA3 0.352 4.312 3.960 0.000 0.000 0.213 161 G C 0.214 174.931 174.900 -0.306 0.000 1.391 161 G CA 0.305 45.194 45.100 -0.352 0.000 0.533 161 G HN 0.329 nan 8.290 nan 0.000 1.072 162 A N 1.960 124.496 122.820 -0.473 0.000 3.004 162 A HA 0.603 4.923 4.320 0.000 0.000 0.286 162 A C 0.261 177.793 177.584 -0.087 0.000 1.632 162 A CA -0.071 51.894 52.037 -0.120 0.000 1.339 162 A CB -0.467 18.646 19.000 0.188 0.000 1.136 162 A HN 0.426 nan 8.150 nan 0.000 0.577 163 E N 1.158 121.303 120.200 -0.092 0.000 2.459 163 E HA 0.496 4.846 4.350 0.000 0.000 0.275 163 E C -1.147 175.431 176.600 -0.036 0.000 0.987 163 E CA -1.061 55.302 56.400 -0.061 0.000 0.828 163 E CB 0.989 30.635 29.700 -0.090 0.000 1.428 163 E HN 0.273 nan 8.360 nan 0.000 0.457 164 R N 0.628 121.112 120.500 -0.026 0.000 2.562 164 R HA 0.672 5.012 4.340 0.000 0.000 0.298 164 R C -1.087 175.204 176.300 -0.015 0.000 0.961 164 R CA -0.500 55.590 56.100 -0.017 0.000 0.881 164 R CB 1.142 31.435 30.300 -0.012 0.000 1.159 164 R HN 0.490 nan 8.270 nan 0.000 0.450 165 V N 0.364 120.270 119.914 -0.012 0.000 3.187 165 V HA 0.478 4.598 4.120 0.000 0.000 0.303 165 V C -0.737 175.352 176.094 -0.009 0.000 1.529 165 V CA -0.947 61.348 62.300 -0.009 0.000 1.042 165 V CB 1.802 33.620 31.823 -0.007 0.000 1.089 165 V HN 0.829 nan 8.190 nan 0.000 0.471 166 T N -0.471 114.078 114.554 -0.008 0.000 2.906 166 T HA 0.687 5.037 4.350 0.000 0.000 0.295 166 T C -1.694 172.999 174.700 -0.012 0.000 1.075 166 T CA -0.340 61.754 62.100 -0.010 0.000 1.005 166 T CB 1.829 70.692 68.868 -0.008 0.000 1.136 166 T HN 0.624 nan 8.240 nan 0.000 0.498 167 V N 6.563 126.467 119.914 -0.016 0.000 2.318 167 V HA 0.252 4.372 4.120 0.000 0.000 0.271 167 V C 1.485 177.564 176.094 -0.024 0.000 1.030 167 V CA -0.350 61.938 62.300 -0.021 0.000 0.844 167 V CB 0.574 32.381 31.823 -0.026 0.000 1.015 167 V HN 0.962 nan 8.190 nan 0.000 0.460 168 M N 2.805 122.392 119.600 -0.021 0.000 4.111 168 M HA -0.141 4.339 4.480 0.000 0.000 0.311 168 M C 1.032 177.313 176.300 -0.031 0.000 1.049 168 M CA 1.918 57.205 55.300 -0.022 0.000 1.058 168 M CB -0.233 32.356 32.600 -0.019 0.000 1.133 168 M HN 0.712 nan 8.290 nan 0.000 0.691 169 N N 0.380 119.060 118.700 -0.035 0.000 2.370 169 N HA 0.674 5.414 4.740 0.000 0.000 0.303 169 N C -1.495 173.984 175.510 -0.052 0.000 1.103 169 N CA -0.525 52.497 53.050 -0.046 0.000 0.848 169 N CB 1.773 40.235 38.487 -0.043 0.000 1.235 169 N HN 0.448 nan 8.380 nan 0.000 0.496 170 L N -1.452 119.731 121.223 -0.065 0.000 2.801 170 L HA 0.602 4.942 4.340 0.000 0.000 0.264 170 L C -1.153 175.664 176.870 -0.089 0.000 1.086 170 L CA -1.049 53.748 54.840 -0.071 0.000 0.920 170 L CB 1.573 43.593 42.059 -0.065 0.000 1.529 170 L HN 0.416 nan 8.230 nan 0.000 0.399 171 E N 0.586 120.731 120.200 -0.093 0.000 2.266 171 E HA 0.252 4.602 4.350 0.000 0.000 0.277 171 E C 0.702 177.237 176.600 -0.108 0.000 1.018 171 E CA 0.008 56.346 56.400 -0.105 0.000 0.840 171 E CB 2.451 32.082 29.700 -0.115 0.000 1.082 171 E HN 0.634 nan 8.360 nan 0.000 0.395 172 V N 2.492 122.337 119.914 -0.115 0.000 2.667 172 V HA -0.156 3.964 4.120 0.000 0.000 0.252 172 V C 1.988 178.042 176.094 -0.068 0.000 1.065 172 V CA 1.563 63.797 62.300 -0.111 0.000 1.083 172 V CB -0.739 31.013 31.823 -0.118 0.000 0.692 172 V HN 0.687 nan 8.190 nan 0.000 0.468 173 V N 0.241 120.114 119.914 -0.069 0.000 0.634 173 V HA -0.492 3.628 4.120 0.000 0.000 0.092 173 V C 0.262 176.355 176.094 -0.001 0.000 1.477 173 V CA 3.166 65.434 62.300 -0.053 0.000 3.275 173 V CB -1.790 29.995 31.823 -0.064 0.000 0.536 173 V HN 1.173 nan 8.190 nan 0.000 0.542 174 D N -1.802 118.601 120.400 0.005 0.000 2.623 174 D HA 0.623 5.263 4.640 0.000 0.000 0.241 174 D C -0.819 175.500 176.300 0.031 0.000 1.241 174 D CA 0.188 54.205 54.000 0.029 0.000 0.788 174 D CB 2.266 43.093 40.800 0.044 0.000 1.413 174 D HN 1.666 nan 8.370 nan 0.000 0.429 175 V N 1.064 121.003 119.914 0.041 0.000 2.540 175 V HA 0.627 4.747 4.120 0.000 0.000 0.302 175 V C -0.605 175.513 176.094 0.040 0.000 1.035 175 V CA -0.815 61.513 62.300 0.047 0.000 0.873 175 V CB 1.639 33.499 31.823 0.061 0.000 0.992 175 V HN 0.684 nan 8.190 nan 0.000 0.428 176 I N 7.888 128.480 120.570 0.036 0.000 2.361 176 I HA 0.520 4.690 4.170 0.000 0.000 0.282 176 I C -1.591 174.543 176.117 0.030 0.000 1.075 176 I CA -2.593 58.725 61.300 0.030 0.000 1.205 176 I CB 1.914 39.930 38.000 0.027 0.000 1.406 176 I HN 0.549 nan 8.210 nan 0.000 0.481 177 P HA -0.140 nan 4.420 nan 0.000 0.224 177 P C 0.234 177.546 177.300 0.018 0.000 1.142 177 P CA 1.274 64.388 63.100 0.024 0.000 0.778 177 P CB 0.605 32.318 31.700 0.022 0.000 0.764 178 E N 0.947 121.158 120.200 0.018 0.000 3.122 178 E HA -0.016 4.334 4.350 0.000 0.000 0.367 178 E C 0.804 177.415 176.600 0.018 0.000 0.496 178 E CA 0.213 56.623 56.400 0.016 0.000 1.980 178 E CB -1.144 28.565 29.700 0.015 0.000 2.034 178 E HN 0.182 nan 8.360 nan 0.000 0.508 179 E N 2.660 122.871 120.200 0.020 0.000 2.030 179 E HA -0.096 4.254 4.350 0.000 0.000 0.267 179 E C -0.877 175.738 176.600 0.026 0.000 1.172 179 E CA 0.038 56.451 56.400 0.023 0.000 1.080 179 E CB -1.896 27.818 29.700 0.023 0.000 1.080 179 E HN 0.298 nan 8.360 nan 0.000 0.446 180 N N 2.411 121.127 118.700 0.025 0.000 3.098 180 N HA -0.183 4.557 4.740 0.000 0.000 0.299 180 N C -0.620 174.910 175.510 0.034 0.000 1.141 180 N CA 0.181 53.249 53.050 0.029 0.000 0.882 180 N CB -0.398 38.103 38.487 0.024 0.000 0.944 180 N HN 0.392 nan 8.380 nan 0.000 0.626 181 L N 1.611 122.854 121.223 0.035 0.000 2.346 181 L HA 0.606 4.946 4.340 0.000 0.000 0.274 181 L C -0.384 176.509 176.870 0.037 0.000 1.007 181 L CA -0.857 54.003 54.840 0.033 0.000 0.818 181 L CB 1.758 43.833 42.059 0.027 0.000 1.284 181 L HN 0.186 nan 8.230 nan 0.000 0.424 182 L N 3.106 124.349 121.223 0.034 0.000 2.381 182 L HA 0.536 4.876 4.340 0.000 0.000 0.268 182 L C -1.277 175.602 176.870 0.014 0.000 0.997 182 L CA -0.375 54.483 54.840 0.030 0.000 0.818 182 L CB 1.973 44.055 42.059 0.039 0.000 1.310 182 L HN 0.310 nan 8.230 nan 0.000 0.416 183 L N 5.392 126.620 121.223 0.009 0.000 2.276 183 L HA 0.338 4.678 4.340 0.000 0.000 0.286 183 L C 0.780 177.639 176.870 -0.017 0.000 1.024 183 L CA -0.132 54.708 54.840 -0.001 0.000 0.826 183 L CB 1.201 43.264 42.059 0.007 0.000 1.211 183 L HN 0.613 nan 8.230 nan 0.000 0.422 184 V N 1.629 121.527 119.914 -0.027 0.000 3.263 184 V HA 0.164 4.284 4.120 0.000 0.000 0.248 184 V C 1.399 177.457 176.094 -0.059 0.000 1.145 184 V CA 0.651 62.922 62.300 -0.048 0.000 1.107 184 V CB -0.100 31.694 31.823 -0.049 0.000 0.797 184 V HN 0.935 nan 8.190 nan 0.000 0.467 185 K N 1.105 121.475 120.400 -0.050 0.000 3.512 185 K HA -0.125 4.195 4.320 0.000 0.000 0.309 185 K C 0.197 176.765 176.600 -0.054 0.000 1.350 185 K CA 1.193 57.446 56.287 -0.058 0.000 0.960 185 K CB -2.301 30.149 32.500 -0.084 0.000 1.290 185 K HN 1.120 nan 8.250 nan 0.000 0.454 186 G N 0.179 108.951 108.800 -0.047 0.000 2.522 186 G HA2 0.619 4.579 3.960 0.000 0.000 0.304 186 G HA3 0.619 4.579 3.960 0.000 0.000 0.304 186 G C 0.644 175.524 174.900 -0.033 0.000 1.210 186 G CA -0.170 44.904 45.100 -0.043 0.000 0.960 186 G HN 0.643 nan 8.290 nan 0.000 0.497 187 A N -0.116 122.686 122.820 -0.031 0.000 2.253 187 A HA 0.308 4.628 4.320 0.000 0.000 0.225 187 A C 1.352 178.924 177.584 -0.020 0.000 1.521 187 A CA 0.244 52.266 52.037 -0.025 0.000 1.494 187 A CB -1.198 17.788 19.000 -0.024 0.000 0.804 187 A HN 1.456 nan 8.150 nan 0.000 0.614 188 V N -0.789 119.114 119.914 -0.020 0.000 4.224 188 V HA -0.218 3.902 4.120 0.000 0.000 0.188 188 V C -1.275 174.810 176.094 -0.015 0.000 0.620 188 V CA 0.860 63.150 62.300 -0.016 0.000 0.897 188 V CB -1.842 29.974 31.823 -0.012 0.000 0.921 188 V HN 0.808 nan 8.190 nan 0.000 0.904 189 P HA 0.046 nan 4.420 nan 0.000 0.072 189 P C 0.842 178.134 177.300 -0.014 0.000 0.796 189 P CA 1.967 65.058 63.100 -0.015 0.000 0.956 189 P CB -0.731 30.959 31.700 -0.017 0.000 1.695 190 G N -0.838 107.955 108.800 -0.012 0.000 2.334 190 G HA2 0.073 4.033 3.960 0.000 0.000 0.566 190 G HA3 0.073 4.033 3.960 0.000 0.000 0.566 190 G C -3.436 171.458 174.900 -0.009 0.000 1.413 190 G CA -1.116 43.977 45.100 -0.011 0.000 0.993 190 G HN -0.087 nan 8.290 nan 0.000 0.642 191 P HA 0.055 nan 4.420 nan 0.000 0.274 191 P C -0.035 177.262 177.300 -0.004 0.000 1.224 191 P CA 0.044 63.142 63.100 -0.003 0.000 0.803 191 P CB 0.303 32.003 31.700 -0.000 0.000 0.876 192 N N -0.062 118.638 118.700 -0.001 0.000 2.485 192 N HA 0.354 5.094 4.740 0.000 0.000 0.280 192 N C 0.261 175.771 175.510 0.000 0.000 1.205 192 N CA -0.332 52.718 53.050 -0.001 0.000 0.959 192 N CB 0.216 38.703 38.487 0.001 0.000 1.206 192 N HN 0.645 nan 8.380 nan 0.000 0.545 193 G N -1.409 107.391 108.800 0.000 0.000 2.372 193 G HA2 0.150 4.110 3.960 0.000 0.000 0.297 193 G HA3 0.150 4.110 3.960 0.000 0.000 0.297 193 G C 0.221 175.118 174.900 -0.004 0.000 1.005 193 G CA 0.422 45.524 45.100 0.003 0.000 1.173 193 G HN 1.066 nan 8.290 nan 0.000 0.511 194 G N -0.985 107.805 108.800 -0.016 0.000 2.561 194 G HA2 0.600 4.560 3.960 0.000 0.000 0.310 194 G HA3 0.600 4.560 3.960 0.000 0.000 0.310 194 G C -0.863 174.011 174.900 -0.043 0.000 1.292 194 G CA -0.692 44.393 45.100 -0.026 0.000 0.811 194 G HN 0.840 nan 8.290 nan 0.000 0.482 195 L N 1.660 122.855 121.223 -0.046 0.000 2.456 195 L HA 0.566 4.906 4.340 0.000 0.000 0.277 195 L C 0.058 176.906 176.870 -0.037 0.000 1.124 195 L CA 0.116 54.923 54.840 -0.055 0.000 0.880 195 L CB -0.100 41.927 42.059 -0.053 0.000 1.192 195 L HN 0.704 nan 8.230 nan 0.000 0.463 196 V N 3.284 123.175 119.914 -0.039 0.000 3.147 196 V HA 0.742 4.862 4.120 0.000 0.000 0.306 196 V C -0.787 175.298 176.094 -0.016 0.000 1.209 196 V CA -0.927 61.359 62.300 -0.023 0.000 1.023 196 V CB 2.350 34.162 31.823 -0.019 0.000 1.059 196 V HN 0.581 nan 8.190 nan 0.000 0.435 197 I N 0.407 120.976 120.570 -0.002 0.000 3.229 197 I HA 0.835 5.005 4.170 0.000 0.000 0.313 197 I C -0.715 175.421 176.117 0.032 0.000 1.317 197 I CA -0.939 60.371 61.300 0.017 0.000 0.940 197 I CB 1.955 39.964 38.000 0.015 0.000 1.315 197 I HN 0.606 nan 8.210 nan 0.000 0.484 198 V N 1.354 121.313 119.914 0.073 0.000 2.656 198 V HA 0.926 5.046 4.120 0.000 0.000 0.307 198 V C -0.898 175.270 176.094 0.124 0.000 1.051 198 V CA -0.688 61.663 62.300 0.085 0.000 0.893 198 V CB 1.747 33.669 31.823 0.166 0.000 0.999 198 V HN 0.800 nan 8.190 nan 0.000 0.426 199 R N 2.474 123.008 120.500 0.057 0.000 2.626 199 R HA 0.763 5.103 4.340 0.000 0.000 0.274 199 R C -1.452 174.854 176.300 0.010 0.000 1.031 199 R CA -0.795 55.350 56.100 0.074 0.000 0.898 199 R CB 1.574 31.900 30.300 0.044 0.000 1.222 199 R HN 0.694 nan 8.270 nan 0.000 0.455 200 E N 1.781 121.997 120.200 0.025 0.000 2.460 200 E HA 0.304 4.654 4.350 0.000 0.000 0.249 200 E C -0.890 175.703 176.600 -0.012 0.000 0.962 200 E CA -0.605 55.776 56.400 -0.031 0.000 0.787 200 E CB 1.844 31.475 29.700 -0.114 0.000 1.341 200 E HN 0.490 nan 8.360 nan 0.000 0.407 201 T N 3.234 117.780 114.554 -0.014 0.000 2.859 201 T HA 0.530 4.880 4.350 0.000 0.000 0.281 201 T C -0.029 174.662 174.700 -0.015 0.000 1.005 201 T CA -0.690 61.406 62.100 -0.007 0.000 1.025 201 T CB 0.662 69.528 68.868 -0.003 0.000 0.977 201 T HN 0.385 nan 8.240 nan 0.000 0.458 202 K N 2.250 122.644 120.400 -0.010 0.000 3.020 202 K HA 0.065 4.385 4.320 0.000 0.000 0.183 202 K C -0.031 176.564 176.600 -0.007 0.000 1.486 202 K CA -0.596 55.684 56.287 -0.012 0.000 0.686 202 K CB -0.322 32.165 32.500 -0.021 0.000 1.220 202 K HN 0.396 nan 8.250 nan 0.000 0.440 203 K N 1.228 121.626 120.400 -0.003 0.000 2.551 203 K HA 0.131 4.451 4.320 0.000 0.000 0.192 203 K C -0.168 176.430 176.600 -0.002 0.000 1.027 203 K CA 0.373 56.659 56.287 -0.001 0.000 1.059 203 K CB 0.061 32.562 32.500 0.002 0.000 0.831 203 K HN 0.525 nan 8.250 nan 0.000 0.508 204 A N 0.579 123.397 122.820 -0.005 0.000 2.306 204 A HA 0.664 4.984 4.320 0.000 0.000 0.330 204 A C -0.135 177.446 177.584 -0.006 0.000 1.146 204 A CA -0.345 51.689 52.037 -0.005 0.000 0.827 204 A CB 0.917 19.914 19.000 -0.005 0.000 1.178 204 A HN 0.326 nan 8.150 nan 0.000 0.490 205 A N 1.062 123.879 122.820 -0.005 0.000 2.409 205 A HA 0.467 4.787 4.320 0.000 0.000 0.246 205 A C 0.587 178.167 177.584 -0.007 0.000 1.099 205 A CA 0.383 52.417 52.037 -0.005 0.000 0.789 205 A CB 0.161 19.159 19.000 -0.003 0.000 1.053 205 A HN 0.894 nan 8.150 nan 0.000 0.503 206 K N 0.000 120.396 120.400 -0.006 0.000 2.780 206 K HA 0.000 4.320 4.320 0.000 0.000 0.191 206 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 206 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543