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 3mdk_1_B DATA FIRST_RESID 1 DATA SEQUENCE LGATNRLACY SDPADHYSHR VRLVLAEKGV SVQLIDVDPA HLPRKLAEVN DATA SEQUENCE PYGSVPTLVD RDLALYESTV VXEYLEERYP HPPLXPVYPV ARGNSRLLXH DATA SEQUENCE RIQRDWCALA DTVLDPRSSE AARTEARKAL RESLTGVSPL FSEFACFXSD DATA SEQUENCE EQSLVDCCLL PILWRLPVLG IELPRQAKPL LDYXERQFAR EPFQASLSSV DATA SEQUENCE EREXRK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.877 176.870 0.012 0.000 1.165 1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 1 L CB 0.000 42.064 42.059 0.008 0.000 0.961 2 G N 0.615 109.424 108.800 0.014 0.000 3.284 2 G HA2 0.452 4.291 3.960 -0.202 0.000 0.236 2 G HA3 0.452 4.291 3.960 -0.202 0.000 0.236 2 G C 0.694 175.608 174.900 0.024 0.000 1.158 2 G CA 0.628 45.738 45.100 0.017 0.000 0.774 2 G HN 0.253 nan 8.290 nan 0.000 0.545 3 A N 0.446 123.280 122.820 0.023 0.000 2.492 3 A HA 0.445 4.644 4.320 -0.202 0.000 0.236 3 A C 0.950 178.555 177.584 0.034 0.000 1.078 3 A CA 0.226 52.281 52.037 0.029 0.000 0.773 3 A CB -0.025 18.990 19.000 0.024 0.000 1.023 3 A HN 0.223 nan 8.150 nan 0.000 0.504 4 T N 1.719 116.300 114.554 0.045 0.000 2.928 4 T HA 0.263 4.492 4.350 -0.202 0.000 0.305 4 T C 0.829 175.551 174.700 0.036 0.000 1.035 4 T CA 1.074 63.202 62.100 0.047 0.000 1.145 4 T CB -0.021 68.888 68.868 0.067 0.000 0.963 4 T HN 0.847 nan 8.240 nan 0.000 0.545 5 N N 0.442 119.160 118.700 0.030 0.000 1.986 5 N HA 0.085 4.704 4.740 -0.202 0.000 0.227 5 N C -0.293 175.235 175.510 0.030 0.000 1.387 5 N CA -0.688 52.379 53.050 0.029 0.000 0.810 5 N CB 0.532 39.033 38.487 0.023 0.000 1.140 5 N HN 0.597 nan 8.380 nan 0.000 0.504 6 R N -0.549 119.967 120.500 0.027 0.000 2.795 6 R HA 0.606 4.825 4.340 -0.202 0.000 0.275 6 R C -1.147 175.171 176.300 0.030 0.000 0.981 6 R CA -1.082 55.034 56.100 0.027 0.000 0.917 6 R CB 0.884 31.191 30.300 0.011 0.000 1.202 6 R HN -0.041 nan 8.270 nan 0.000 0.469 7 L N 1.717 122.967 121.223 0.045 0.000 2.584 7 L HA 0.438 4.657 4.340 -0.202 0.000 0.272 7 L C -0.713 176.162 176.870 0.007 0.000 1.195 7 L CA 0.979 55.852 54.840 0.055 0.000 0.920 7 L CB 0.263 42.376 42.059 0.090 0.000 1.173 7 L HN 0.914 nan 8.230 nan 0.000 0.489 8 A N 4.468 127.282 122.820 -0.010 0.000 2.566 8 A HA 0.735 4.934 4.320 -0.202 0.000 0.292 8 A C -1.457 176.077 177.584 -0.084 0.000 1.112 8 A CA -0.527 51.460 52.037 -0.083 0.000 0.707 8 A CB 1.581 20.485 19.000 -0.162 0.000 1.302 8 A HN 0.751 nan 8.150 nan 0.000 0.409 9 C N 0.879 120.094 119.300 -0.141 0.000 2.432 9 C HA 0.676 5.015 4.460 -0.202 0.000 0.334 9 C C -1.459 173.444 174.990 -0.145 0.000 1.155 9 C CA -0.783 58.195 59.018 -0.066 0.000 1.335 9 C CB -0.650 27.091 27.740 0.002 0.000 1.964 9 C HN 0.675 nan 8.230 nan 0.000 0.444 10 Y N 3.905 124.227 120.300 0.037 0.000 2.537 10 Y HA 0.412 4.841 4.550 -0.202 0.000 0.339 10 Y C 0.984 176.905 175.900 0.035 0.000 1.066 10 Y CA 0.821 58.939 58.100 0.031 0.000 1.357 10 Y CB 0.822 39.299 38.460 0.029 0.000 1.175 10 Y HN 0.689 nan 8.280 nan 0.000 0.525 11 S N 2.729 118.510 115.700 0.135 0.000 2.571 11 S HA 0.261 4.610 4.470 -0.202 0.000 0.284 11 S C -1.546 173.099 174.600 0.076 0.000 1.128 11 S CA -1.019 57.235 58.200 0.090 0.000 0.970 11 S CB 1.047 64.270 63.200 0.039 0.000 1.039 11 S HN 0.629 nan 8.310 nan 0.000 0.485 12 D N 5.003 125.449 120.400 0.076 0.000 2.347 12 D HA 0.363 4.882 4.640 -0.202 0.000 0.235 12 D C -1.290 175.032 176.300 0.037 0.000 1.149 12 D CA -2.242 51.794 54.000 0.060 0.000 0.850 12 D CB 1.668 42.510 40.800 0.069 0.000 1.061 12 D HN 0.325 nan 8.370 nan 0.000 0.487 13 P HA -0.065 nan 4.420 nan 0.000 0.228 13 P C 0.664 177.952 177.300 -0.021 0.000 1.151 13 P CA 0.558 63.642 63.100 -0.027 0.000 0.770 13 P CB 0.284 31.966 31.700 -0.031 0.000 0.786 14 A N -0.673 122.161 122.820 0.023 0.000 2.220 14 A HA 0.063 4.261 4.320 -0.202 0.000 0.211 14 A C 0.812 178.448 177.584 0.088 0.000 1.176 14 A CA 0.194 52.261 52.037 0.050 0.000 0.834 14 A CB -0.598 18.435 19.000 0.056 0.000 0.868 14 A HN 0.115 nan 8.150 nan 0.000 0.488 15 D N -0.930 119.523 120.400 0.088 0.000 2.232 15 D HA 0.294 4.813 4.640 -0.202 0.000 0.242 15 D C 1.048 177.422 176.300 0.123 0.000 1.093 15 D CA -0.398 53.670 54.000 0.113 0.000 0.845 15 D CB 0.717 41.581 40.800 0.106 0.000 1.124 15 D HN 0.506 nan 8.370 nan 0.000 0.467 16 H N 2.253 121.365 119.070 0.070 0.000 2.456 16 H HA -0.132 4.302 4.556 -0.203 0.000 0.296 16 H C 0.767 176.069 175.328 -0.043 0.000 1.079 16 H CA 1.418 57.478 56.048 0.020 0.000 1.322 16 H CB -0.346 29.372 29.762 -0.073 0.000 1.388 16 H HN 0.445 nan 8.280 nan 0.000 0.538 17 Y N 1.112 121.241 120.300 -0.286 0.000 2.200 17 Y HA -0.108 4.320 4.550 -0.204 0.000 0.290 17 Y C 2.871 178.782 175.900 0.018 0.000 1.137 17 Y CA 1.321 59.337 58.100 -0.141 0.000 1.163 17 Y CB -0.301 38.051 38.460 -0.180 0.000 0.988 17 Y HN 0.268 nan 8.280 nan 0.000 0.518 18 S N -1.305 114.500 115.700 0.176 0.000 2.368 18 S HA -0.243 4.105 4.470 -0.202 0.000 0.225 18 S C 1.850 176.545 174.600 0.158 0.000 1.030 18 S CA 1.334 59.621 58.200 0.146 0.000 0.999 18 S CB -0.597 62.667 63.200 0.108 0.000 0.844 18 S HN 0.612 nan 8.310 nan 0.000 0.459 19 H N 1.468 120.557 119.070 0.031 0.000 2.319 19 H HA -0.128 4.307 4.556 -0.201 0.000 0.297 19 H C 2.416 177.760 175.328 0.027 0.000 1.097 19 H CA 1.493 57.539 56.048 -0.004 0.000 1.285 19 H CB 0.080 29.845 29.762 0.005 0.000 1.368 19 H HN 0.254 nan 8.280 nan 0.000 0.495 20 R N -0.225 120.365 120.500 0.149 0.000 2.112 20 R HA -0.169 4.050 4.340 -0.202 0.000 0.242 20 R C 2.471 178.841 176.300 0.116 0.000 1.137 20 R CA 1.852 58.016 56.100 0.106 0.000 0.944 20 R CB -0.555 29.832 30.300 0.145 0.000 0.857 20 R HN 0.201 nan 8.270 nan 0.000 0.435 21 V N 0.973 120.966 119.914 0.130 0.000 2.358 21 V HA -0.219 3.780 4.120 -0.202 0.000 0.246 21 V C 2.321 178.467 176.094 0.087 0.000 1.047 21 V CA 1.709 64.078 62.300 0.114 0.000 1.035 21 V CB -0.524 31.373 31.823 0.124 0.000 0.658 21 V HN 0.304 nan 8.190 nan 0.000 0.452 22 R N -0.583 119.967 120.500 0.084 0.000 2.120 22 R HA -0.152 4.067 4.340 -0.202 0.000 0.234 22 R C 2.184 178.502 176.300 0.031 0.000 1.123 22 R CA 1.323 57.445 56.100 0.038 0.000 0.975 22 R CB -0.435 29.866 30.300 0.001 0.000 0.866 22 R HN 0.380 nan 8.270 nan 0.000 0.446 23 L N 0.404 121.669 121.223 0.070 0.000 2.044 23 L HA -0.098 4.121 4.340 -0.202 0.000 0.205 23 L C 2.006 178.905 176.870 0.047 0.000 1.075 23 L CA 1.525 56.390 54.840 0.042 0.000 0.747 23 L CB -0.354 41.727 42.059 0.037 0.000 0.903 23 L HN -0.126 nan 8.230 nan 0.000 0.435 24 V N -0.159 119.793 119.914 0.063 0.000 2.332 24 V HA -0.316 3.683 4.120 -0.202 0.000 0.248 24 V C 2.611 178.726 176.094 0.035 0.000 1.055 24 V CA 2.053 64.390 62.300 0.062 0.000 1.038 24 V CB -0.631 31.241 31.823 0.082 0.000 0.651 24 V HN 0.435 nan 8.190 nan 0.000 0.450 25 L N 0.104 121.341 121.223 0.023 0.000 2.017 25 L HA -0.178 4.041 4.340 -0.202 0.000 0.208 25 L C 2.730 179.575 176.870 -0.041 0.000 1.073 25 L CA 1.730 56.556 54.840 -0.022 0.000 0.745 25 L CB -0.822 41.224 42.059 -0.021 0.000 0.894 25 L HN 0.350 nan 8.230 nan 0.000 0.432 26 A N -0.495 122.310 122.820 -0.026 0.000 1.902 26 A HA -0.182 4.017 4.320 -0.202 0.000 0.217 26 A C 2.216 179.792 177.584 -0.013 0.000 1.181 26 A CA 1.401 53.419 52.037 -0.032 0.000 0.623 26 A CB -0.360 18.616 19.000 -0.040 0.000 0.818 26 A HN 0.361 nan 8.150 nan 0.000 0.443 27 E N 0.333 120.540 120.200 0.011 0.000 2.118 27 E HA -0.171 4.058 4.350 -0.202 0.000 0.195 27 E C 1.657 178.265 176.600 0.013 0.000 0.992 27 E CA 1.069 57.485 56.400 0.027 0.000 0.804 27 E CB -0.244 29.485 29.700 0.048 0.000 0.741 27 E HN 0.455 nan 8.360 nan 0.000 0.458 28 K N -0.508 119.886 120.400 -0.010 0.000 2.366 28 K HA 0.008 4.207 4.320 -0.202 0.000 0.198 28 K C 1.320 177.878 176.600 -0.071 0.000 1.044 28 K CA 0.774 57.040 56.287 -0.035 0.000 0.973 28 K CB -0.088 32.364 32.500 -0.080 0.000 0.767 28 K HN 0.282 nan 8.250 nan 0.000 0.475 29 G N 2.100 110.857 108.800 -0.071 0.000 2.179 29 G HA2 -0.265 3.574 3.960 -0.202 0.000 0.257 29 G HA3 -0.265 3.574 3.960 -0.202 0.000 0.257 29 G C 0.340 175.169 174.900 -0.120 0.000 1.010 29 G CA 0.571 45.628 45.100 -0.072 0.000 0.736 29 G HN 0.275 nan 8.290 nan 0.000 0.513 30 V N -1.997 117.794 119.914 -0.204 0.000 2.785 30 V HA 0.829 4.827 4.120 -0.202 0.000 0.300 30 V C 0.913 176.908 176.094 -0.166 0.000 1.062 30 V CA -0.053 62.082 62.300 -0.275 0.000 1.029 30 V CB 1.744 33.193 31.823 -0.623 0.000 1.024 30 V HN 0.990 nan 8.190 nan 0.000 0.477 31 S N 2.421 118.047 115.700 -0.122 0.000 2.505 31 S HA 0.530 4.879 4.470 -0.202 0.000 0.276 31 S C -0.592 173.971 174.600 -0.061 0.000 1.274 31 S CA -0.005 58.153 58.200 -0.071 0.000 1.053 31 S CB 0.500 63.675 63.200 -0.041 0.000 0.919 31 S HN 1.626 nan 8.310 nan 0.000 0.490 32 V N 5.949 125.831 119.914 -0.054 0.000 2.817 32 V HA 0.417 4.416 4.120 -0.202 0.000 0.303 32 V C -0.897 175.166 176.094 -0.052 0.000 1.151 32 V CA -0.698 61.576 62.300 -0.045 0.000 0.929 32 V CB 2.067 33.864 31.823 -0.044 0.000 1.030 32 V HN 0.962 nan 8.190 nan 0.000 0.427 33 Q N 5.371 125.136 119.800 -0.057 0.000 2.361 33 Q HA 0.449 4.668 4.340 -0.202 0.000 0.250 33 Q C -1.429 174.508 176.000 -0.105 0.000 1.023 33 Q CA -0.639 55.118 55.803 -0.076 0.000 0.915 33 Q CB 1.117 29.808 28.738 -0.078 0.000 1.238 33 Q HN 0.692 nan 8.270 nan 0.000 0.451 34 L N 5.468 126.636 121.223 -0.091 0.000 2.367 34 L HA 0.310 4.529 4.340 -0.202 0.000 0.275 34 L C -0.169 176.631 176.870 -0.118 0.000 1.129 34 L CA 0.421 55.202 54.840 -0.098 0.000 0.839 34 L CB 0.893 42.908 42.059 -0.073 0.000 1.133 34 L HN 0.632 nan 8.230 nan 0.000 0.453 35 I N 3.007 123.482 120.570 -0.159 0.000 2.420 35 I HA 0.215 4.264 4.170 -0.202 0.000 0.282 35 I C -0.643 175.452 176.117 -0.038 0.000 1.019 35 I CA -0.791 60.417 61.300 -0.153 0.000 1.130 35 I CB 1.314 39.092 38.000 -0.371 0.000 1.262 35 I HN 0.461 nan 8.210 nan 0.000 0.454 36 D N 5.846 126.243 120.400 -0.005 0.000 2.390 36 D HA 0.219 4.738 4.640 -0.202 0.000 0.249 36 D C -0.130 176.215 176.300 0.076 0.000 1.144 36 D CA 0.240 54.257 54.000 0.028 0.000 0.880 36 D CB 1.654 42.461 40.800 0.012 0.000 1.182 36 D HN 0.265 nan 8.370 nan 0.000 0.451 37 V N -0.121 119.851 119.914 0.097 0.000 2.555 37 V HA 0.430 4.429 4.120 -0.202 0.000 0.302 37 V C -0.348 175.793 176.094 0.080 0.000 1.038 37 V CA -1.040 61.326 62.300 0.110 0.000 0.887 37 V CB 2.097 34.002 31.823 0.138 0.000 0.991 37 V HN 0.240 nan 8.190 nan 0.000 0.434 38 D N 6.354 126.804 120.400 0.083 0.000 2.317 38 D HA 0.398 4.916 4.640 -0.202 0.000 0.252 38 D C -1.408 174.923 176.300 0.053 0.000 1.174 38 D CA -2.160 51.887 54.000 0.079 0.000 0.866 38 D CB 1.990 42.866 40.800 0.127 0.000 1.127 38 D HN 0.500 nan 8.370 nan 0.000 0.467 39 P HA 0.015 nan 4.420 nan 0.000 0.239 39 P C 0.329 177.604 177.300 -0.042 0.000 1.184 39 P CA 0.394 63.497 63.100 0.004 0.000 0.760 39 P CB 0.340 32.050 31.700 0.015 0.000 0.884 40 A N -1.336 121.432 122.820 -0.086 0.000 2.382 40 A HA 0.135 4.334 4.320 -0.202 0.000 0.228 40 A C 0.477 177.794 177.584 -0.444 0.000 1.217 40 A CA 0.095 51.990 52.037 -0.238 0.000 0.923 40 A CB -0.182 18.653 19.000 -0.275 0.000 0.979 40 A HN 0.131 nan 8.150 nan 0.000 0.515 41 H N -0.048 119.023 119.070 0.001 0.000 2.490 41 H HA 0.345 4.780 4.556 -0.202 0.000 0.230 41 H C 0.026 175.350 175.328 -0.006 0.000 1.417 41 H CA -0.173 55.873 56.048 -0.003 0.000 1.449 41 H CB 0.022 29.785 29.762 0.003 0.000 1.649 41 H HN 0.282 nan 8.280 nan 0.000 0.519 42 L N 2.417 123.673 121.223 0.056 0.000 2.525 42 L HA 0.251 4.470 4.340 -0.202 0.000 0.278 42 L C -1.301 175.576 176.870 0.011 0.000 1.218 42 L CA -1.068 53.777 54.840 0.009 0.000 0.878 42 L CB -0.881 41.151 42.059 -0.046 0.000 1.127 42 L HN 0.276 nan 8.230 nan 0.000 0.492 43 P HA 0.196 nan 4.420 nan 0.000 0.272 43 P C 0.661 177.933 177.300 -0.047 0.000 1.230 43 P CA -0.597 62.507 63.100 0.005 0.000 0.788 43 P CB 0.765 32.504 31.700 0.066 0.000 0.949 44 R N 1.580 122.067 120.500 -0.022 0.000 2.075 44 R HA -0.103 4.116 4.340 -0.202 0.000 0.232 44 R C 1.975 178.240 176.300 -0.057 0.000 1.126 44 R CA 1.634 57.713 56.100 -0.035 0.000 0.963 44 R CB -0.687 29.605 30.300 -0.013 0.000 0.858 44 R HN 0.284 nan 8.270 nan 0.000 0.435 45 K N 0.804 121.184 120.400 -0.033 0.000 2.280 45 K HA -0.074 4.125 4.320 -0.202 0.000 0.202 45 K C 2.111 178.619 176.600 -0.154 0.000 1.047 45 K CA 1.093 57.365 56.287 -0.024 0.000 0.942 45 K CB -0.637 31.922 32.500 0.097 0.000 0.739 45 K HN 0.321 nan 8.250 nan 0.000 0.457 46 L N 0.275 121.287 121.223 -0.350 0.000 2.068 46 L HA 0.296 4.515 4.340 -0.202 0.000 0.204 46 L C 2.387 179.075 176.870 -0.304 0.000 1.076 46 L CA 2.217 56.718 54.840 -0.565 0.000 0.753 46 L CB -1.032 40.537 42.059 -0.817 0.000 0.910 46 L HN 0.244 nan 8.230 nan 0.000 0.439 47 A N 0.285 122.978 122.820 -0.212 0.000 1.940 47 A HA -0.229 3.969 4.320 -0.202 0.000 0.219 47 A C 1.928 179.427 177.584 -0.140 0.000 1.176 47 A CA 1.662 53.601 52.037 -0.163 0.000 0.631 47 A CB -0.833 18.097 19.000 -0.118 0.000 0.814 47 A HN 0.742 nan 8.150 nan 0.000 0.446 48 E N -0.957 119.177 120.200 -0.110 0.000 2.485 48 E HA 0.193 4.422 4.350 -0.202 0.000 0.194 48 E C 0.791 177.352 176.600 -0.064 0.000 1.098 48 E CA 0.667 57.020 56.400 -0.077 0.000 0.878 48 E CB 0.165 29.836 29.700 -0.049 0.000 0.939 48 E HN 0.256 nan 8.360 nan 0.000 0.503 49 V N 0.455 120.318 119.914 -0.086 0.000 3.426 49 V HA 0.120 4.119 4.120 -0.202 0.000 0.279 49 V C -0.829 175.244 176.094 -0.035 0.000 1.544 49 V CA -0.055 62.226 62.300 -0.033 0.000 1.017 49 V CB 1.114 32.935 31.823 -0.003 0.000 0.821 49 V HN 0.280 nan 8.190 nan 0.000 0.432 50 N N 0.664 119.261 118.700 -0.171 0.000 2.607 50 N HA 0.378 4.997 4.740 -0.202 0.000 0.271 50 N C -2.516 172.774 175.510 -0.367 0.000 1.142 50 N CA -1.379 51.446 53.050 -0.376 0.000 0.810 50 N CB 2.216 40.400 38.487 -0.505 0.000 1.306 50 N HN -0.013 nan 8.380 nan 0.000 0.536 51 P HA 0.057 nan 4.420 nan 0.000 0.234 51 P C 0.123 177.096 177.300 -0.545 0.000 1.167 51 P CA 0.858 63.682 63.100 -0.459 0.000 0.763 51 P CB -0.002 31.399 31.700 -0.498 0.000 0.835 52 Y N -1.668 118.481 120.300 -0.253 0.000 2.500 52 Y HA 0.347 4.777 4.550 -0.201 0.000 0.270 52 Y C 1.902 177.675 175.900 -0.212 0.000 1.134 52 Y CA 0.171 58.148 58.100 -0.206 0.000 1.293 52 Y CB -0.920 37.419 38.460 -0.202 0.000 1.063 52 Y HN -0.099 nan 8.280 nan 0.000 0.534 53 G N 1.641 110.350 108.800 -0.152 0.000 2.341 53 G HA2 -0.308 3.531 3.960 -0.202 0.000 0.292 53 G HA3 -0.308 3.531 3.960 -0.202 0.000 0.292 53 G C 0.152 174.989 174.900 -0.104 0.000 1.021 53 G CA 0.494 45.506 45.100 -0.147 0.000 0.905 53 G HN 0.473 nan 8.290 nan 0.000 0.508 54 S N -1.677 113.955 115.700 -0.114 0.000 2.654 54 S HA 0.852 5.200 4.470 -0.202 0.000 0.283 54 S C 0.188 174.769 174.600 -0.032 0.000 1.180 54 S CA -0.185 57.977 58.200 -0.064 0.000 1.021 54 S CB 2.806 65.969 63.200 -0.060 0.000 1.018 54 S HN 1.745 nan 8.310 nan 0.000 0.532 55 V N -2.404 117.520 119.914 0.017 0.000 2.914 55 V HA 0.787 4.786 4.120 -0.202 0.000 0.314 55 V C -2.905 173.241 176.094 0.087 0.000 1.084 55 V CA -2.700 59.646 62.300 0.076 0.000 0.963 55 V CB 1.291 33.172 31.823 0.097 0.000 1.025 55 V HN 0.864 nan 8.190 nan 0.000 0.432 56 P HA 0.351 nan 4.420 nan 0.000 0.275 56 P C -0.465 176.944 177.300 0.183 0.000 1.227 56 P CA 0.222 63.413 63.100 0.151 0.000 0.781 56 P CB 1.025 32.813 31.700 0.146 0.000 0.906 57 T N 3.202 117.893 114.554 0.227 0.000 2.812 57 T HA 0.390 4.619 4.350 -0.202 0.000 0.282 57 T C -0.357 174.507 174.700 0.274 0.000 0.990 57 T CA -0.368 61.892 62.100 0.266 0.000 0.960 57 T CB 0.745 69.743 68.868 0.217 0.000 0.948 57 T HN 0.231 nan 8.240 nan 0.000 0.438 58 L N 5.539 126.880 121.223 0.197 0.000 2.282 58 L HA 0.750 4.968 4.340 -0.202 0.000 0.288 58 L C -0.951 175.985 176.870 0.111 0.000 1.033 58 L CA -0.227 54.694 54.840 0.136 0.000 0.807 58 L CB 0.812 42.932 42.059 0.102 0.000 1.209 58 L HN 0.435 nan 8.230 nan 0.000 0.423 59 V N 3.911 123.891 119.914 0.110 0.000 2.914 59 V HA 0.727 4.726 4.120 -0.202 0.000 0.314 59 V C -0.831 175.296 176.094 0.057 0.000 1.084 59 V CA -0.623 61.732 62.300 0.091 0.000 0.963 59 V CB 2.000 33.921 31.823 0.164 0.000 1.025 59 V HN 0.802 nan 8.190 nan 0.000 0.432 60 D N 0.903 121.328 120.400 0.040 0.000 2.692 60 D HA 0.269 4.787 4.640 -0.202 0.000 0.303 60 D C -0.727 175.595 176.300 0.036 0.000 1.278 60 D CA -0.752 53.276 54.000 0.048 0.000 0.852 60 D CB 1.696 42.536 40.800 0.068 0.000 1.375 60 D HN 0.576 nan 8.370 nan 0.000 0.453 61 R N 1.308 121.832 120.500 0.040 0.000 2.538 61 R HA 0.041 4.260 4.340 -0.202 0.000 0.282 61 R C -0.809 175.504 176.300 0.021 0.000 1.009 61 R CA 0.613 56.732 56.100 0.031 0.000 1.063 61 R CB -0.339 29.980 30.300 0.032 0.000 0.945 61 R HN 0.448 nan 8.270 nan 0.000 0.414 62 D N 0.499 120.909 120.400 0.017 0.000 2.911 62 D HA -0.230 4.289 4.640 -0.202 0.000 0.227 62 D C -0.673 175.621 176.300 -0.010 0.000 1.164 62 D CA 1.353 55.357 54.000 0.007 0.000 0.782 62 D CB -0.980 39.825 40.800 0.007 0.000 1.094 62 D HN 0.513 nan 8.370 nan 0.000 0.425 63 L N -0.682 120.532 121.223 -0.014 0.000 2.464 63 L HA 0.688 4.907 4.340 -0.202 0.000 0.266 63 L C -1.483 175.371 176.870 -0.026 0.000 0.965 63 L CA -0.528 54.277 54.840 -0.059 0.000 0.833 63 L CB 2.121 44.110 42.059 -0.117 0.000 1.296 63 L HN 0.025 nan 8.230 nan 0.000 0.405 64 A N 6.216 129.021 122.820 -0.026 0.000 2.446 64 A HA 0.777 4.976 4.320 -0.202 0.000 0.282 64 A C -1.763 175.826 177.584 0.007 0.000 1.102 64 A CA -0.326 51.740 52.037 0.048 0.000 0.737 64 A CB 0.717 19.784 19.000 0.112 0.000 1.212 64 A HN 0.607 nan 8.150 nan 0.000 0.434 65 L N 2.891 124.110 121.223 -0.006 0.000 2.381 65 L HA 0.817 5.035 4.340 -0.202 0.000 0.268 65 L C -0.566 176.334 176.870 0.050 0.000 0.997 65 L CA -0.931 53.835 54.840 -0.123 0.000 0.818 65 L CB 1.973 43.920 42.059 -0.186 0.000 1.310 65 L HN 0.872 nan 8.230 nan 0.000 0.416 66 Y N -0.518 119.793 120.300 0.018 0.000 2.829 66 Y HA 0.679 5.110 4.550 -0.200 0.000 0.322 66 Y C -0.595 175.304 175.900 -0.001 0.000 1.357 66 Y CA -1.432 56.682 58.100 0.023 0.000 1.081 66 Y CB 0.844 39.324 38.460 0.033 0.000 1.339 66 Y HN 0.567 nan 8.280 nan 0.000 0.469 67 E N 0.660 120.966 120.200 0.176 0.000 7.439 67 E HA -0.173 4.056 4.350 -0.202 0.000 0.300 67 E C 0.689 177.317 176.600 0.047 0.000 0.813 67 E CA 0.648 57.074 56.400 0.043 0.000 1.419 67 E CB -0.244 29.440 29.700 -0.027 0.000 0.921 67 E HN 1.088 nan 8.360 nan 0.000 0.266 68 S N 1.963 117.702 115.700 0.065 0.000 2.387 68 S HA -0.283 4.066 4.470 -0.202 0.000 0.230 68 S C 1.815 176.481 174.600 0.111 0.000 1.035 68 S CA 2.448 60.720 58.200 0.120 0.000 1.014 68 S CB -0.621 62.699 63.200 0.200 0.000 0.836 68 S HN 0.774 nan 8.310 nan 0.000 0.466 69 T N 0.021 114.629 114.554 0.091 0.000 2.812 69 T HA 0.036 4.265 4.350 -0.202 0.000 0.264 69 T C 1.805 176.544 174.700 0.065 0.000 1.042 69 T CA 1.058 63.209 62.100 0.084 0.000 1.140 69 T CB -1.082 67.833 68.868 0.078 0.000 0.870 69 T HN 0.240 nan 8.240 nan 0.000 0.445 70 V N 1.792 121.727 119.914 0.036 0.000 2.282 70 V HA -0.091 3.907 4.120 -0.202 0.000 0.249 70 V C 2.109 178.247 176.094 0.074 0.000 1.057 70 V CA 1.112 63.424 62.300 0.020 0.000 1.032 70 V CB -0.870 30.919 31.823 -0.057 0.000 0.645 70 V HN 0.430 nan 8.190 nan 0.000 0.447 74 Y N 3.017 123.323 120.300 0.010 0.000 2.114 74 Y HA -0.173 4.262 4.550 -0.192 0.000 0.282 74 Y C 2.105 178.016 175.900 0.019 0.000 1.165 74 Y CA 2.085 60.185 58.100 0.001 0.000 1.148 74 Y CB -0.312 38.152 38.460 0.007 0.000 0.972 74 Y HN -0.005 nan 8.280 nan 0.000 0.504 75 L N -0.023 121.199 121.223 -0.002 0.000 2.046 75 L HA -0.186 4.032 4.340 -0.202 0.000 0.208 75 L C 2.515 179.362 176.870 -0.039 0.000 1.077 75 L CA 1.749 56.589 54.840 0.000 0.000 0.747 75 L CB -0.651 41.513 42.059 0.175 0.000 0.896 75 L HN 0.211 nan 8.230 nan 0.000 0.432 76 E N 0.756 120.937 120.200 -0.032 0.000 2.118 76 E HA -0.237 3.992 4.350 -0.202 0.000 0.195 76 E C 1.905 178.431 176.600 -0.123 0.000 0.992 76 E CA 1.601 57.974 56.400 -0.046 0.000 0.804 76 E CB 0.047 29.733 29.700 -0.024 0.000 0.741 76 E HN 0.489 nan 8.360 nan 0.000 0.458 77 E N -0.797 119.290 120.200 -0.189 0.000 2.122 77 E HA -0.070 4.159 4.350 -0.202 0.000 0.190 77 E C 2.148 178.541 176.600 -0.345 0.000 0.977 77 E CA 0.719 56.987 56.400 -0.220 0.000 0.820 77 E CB -0.066 29.534 29.700 -0.167 0.000 0.770 77 E HN 0.022 nan 8.360 nan 0.000 0.462 78 R N 0.473 120.615 120.500 -0.596 0.000 2.115 78 R HA -0.071 4.148 4.340 -0.202 0.000 0.226 78 R C -0.074 175.708 176.300 -0.863 0.000 1.100 78 R CA 1.141 56.726 56.100 -0.859 0.000 0.980 78 R CB 0.052 29.498 30.300 -1.424 0.000 0.875 78 R HN 0.080 nan 8.270 nan 0.000 0.445 79 Y N -0.481 119.689 120.300 -0.216 0.000 2.863 79 Y HA 0.386 4.812 4.550 -0.206 0.000 0.348 79 Y C -1.964 173.843 175.900 -0.154 0.000 1.028 79 Y CA -2.955 55.066 58.100 -0.132 0.000 1.213 79 Y CB 1.759 40.169 38.460 -0.082 0.000 1.120 79 Y HN 0.073 nan 8.280 nan 0.000 0.598 80 P HA -0.109 nan 4.420 nan 0.000 0.222 80 P C -0.456 176.625 177.300 -0.366 0.000 1.147 80 P CA 1.445 64.350 63.100 -0.324 0.000 0.790 80 P CB 0.173 31.572 31.700 -0.503 0.000 0.780 81 H N -0.227 118.869 119.070 0.044 0.000 2.476 81 H HA 0.343 4.785 4.556 -0.190 0.000 0.328 81 H C -2.064 173.283 175.328 0.032 0.000 1.073 81 H CA -2.243 53.823 56.048 0.031 0.000 1.229 81 H CB 0.597 30.374 29.762 0.025 0.000 1.432 81 H HN 0.070 nan 8.280 nan 0.000 0.477 82 P HA 0.204 nan 4.420 nan 0.000 0.280 82 P C -2.793 174.535 177.300 0.047 0.000 1.272 82 P CA -2.268 60.905 63.100 0.122 0.000 0.819 82 P CB 0.740 32.494 31.700 0.089 0.000 1.122 83 P HA 0.262 nan 4.420 nan 0.000 0.282 83 P C -0.444 176.857 177.300 0.002 0.000 1.262 83 P CA 0.239 63.329 63.100 -0.017 0.000 0.773 83 P CB 0.617 32.296 31.700 -0.034 0.000 0.879 87 V N -0.336 119.450 119.914 -0.214 0.000 2.725 87 V HA 0.063 4.062 4.120 -0.202 0.000 0.247 87 V C 0.147 176.156 176.094 -0.141 0.000 1.058 87 V CA 1.090 63.248 62.300 -0.236 0.000 1.080 87 V CB -0.377 31.236 31.823 -0.351 0.000 0.713 87 V HN 0.468 nan 8.190 nan 0.000 0.465 88 Y N 1.034 121.322 120.300 -0.020 0.000 2.316 88 Y HA 0.368 4.908 4.550 -0.016 0.000 0.324 88 Y C -0.976 174.910 175.900 -0.024 0.000 1.267 88 Y CA -2.851 55.238 58.100 -0.020 0.000 1.311 88 Y CB -0.411 38.039 38.460 -0.017 0.000 1.267 88 Y HN 0.019 nan 8.280 nan 0.000 0.516 89 P HA -0.131 nan 4.420 nan 0.000 0.217 89 P C 1.448 178.773 177.300 0.042 0.000 1.150 89 P CA 1.274 64.414 63.100 0.067 0.000 0.832 89 P CB 0.260 31.983 31.700 0.039 0.000 0.787 90 V N 1.023 120.964 119.914 0.046 0.000 2.270 90 V HA -0.208 3.791 4.120 -0.202 0.000 0.245 90 V C 2.765 178.865 176.094 0.010 0.000 1.043 90 V CA 2.307 64.618 62.300 0.017 0.000 1.014 90 V CB -1.797 30.032 31.823 0.010 0.000 0.645 90 V HN 0.084 nan 8.190 nan 0.000 0.447 91 A N -0.210 122.628 122.820 0.031 0.000 1.908 91 A HA -0.280 3.919 4.320 -0.202 0.000 0.218 91 A C 2.406 179.977 177.584 -0.022 0.000 1.181 91 A CA 2.228 54.264 52.037 -0.001 0.000 0.627 91 A CB -0.603 18.409 19.000 0.019 0.000 0.818 91 A HN 0.471 nan 8.150 nan 0.000 0.445 92 R N -0.896 119.602 120.500 -0.003 0.000 2.081 92 R HA -0.105 4.114 4.340 -0.202 0.000 0.235 92 R C 2.328 178.616 176.300 -0.020 0.000 1.131 92 R CA 1.396 57.487 56.100 -0.015 0.000 0.960 92 R CB -0.609 29.689 30.300 -0.004 0.000 0.856 92 R HN 0.501 nan 8.270 nan 0.000 0.436 93 G N 0.610 109.400 108.800 -0.016 0.000 2.418 93 G HA2 -0.259 3.580 3.960 -0.202 0.000 0.217 93 G HA3 -0.259 3.580 3.960 -0.202 0.000 0.217 93 G C 1.149 176.027 174.900 -0.037 0.000 1.158 93 G CA 0.629 45.714 45.100 -0.024 0.000 0.771 93 G HN 0.305 nan 8.290 nan 0.000 0.545 94 N N 0.987 119.659 118.700 -0.047 0.000 2.166 94 N HA -0.083 4.536 4.740 -0.202 0.000 0.186 94 N C 2.528 177.983 175.510 -0.093 0.000 1.019 94 N CA 1.347 54.353 53.050 -0.074 0.000 0.856 94 N CB -0.322 38.111 38.487 -0.090 0.000 0.993 94 N HN 0.235 nan 8.380 nan 0.000 0.426 95 S N 0.912 116.563 115.700 -0.083 0.000 2.368 95 S HA -0.002 4.347 4.470 -0.202 0.000 0.224 95 S C 1.903 176.480 174.600 -0.038 0.000 1.029 95 S CA 0.733 58.886 58.200 -0.079 0.000 0.988 95 S CB -0.000 63.163 63.200 -0.061 0.000 0.838 95 S HN 0.353 nan 8.310 nan 0.000 0.462 96 R N 0.407 120.895 120.500 -0.021 0.000 2.092 96 R HA 0.010 4.229 4.340 -0.202 0.000 0.231 96 R C 2.287 178.599 176.300 0.021 0.000 1.119 96 R CA 0.893 56.996 56.100 0.005 0.000 0.970 96 R CB -0.544 29.756 30.300 -0.002 0.000 0.864 96 R HN 0.260 nan 8.270 nan 0.000 0.440 97 L N 1.134 122.355 121.223 -0.003 0.000 2.017 97 L HA -0.096 4.122 4.340 -0.202 0.000 0.208 97 L C 1.016 177.900 176.870 0.024 0.000 1.073 97 L CA 1.328 56.179 54.840 0.018 0.000 0.745 97 L CB -0.414 41.633 42.059 -0.019 0.000 0.894 97 L HN 0.045 nan 8.230 nan 0.000 0.432 101 R N 0.706 121.091 120.500 -0.191 0.000 2.073 101 R HA 0.104 4.323 4.340 -0.202 0.000 0.229 101 R C 1.817 177.893 176.300 -0.374 0.000 1.120 101 R CA 1.709 57.618 56.100 -0.319 0.000 0.967 101 R CB -0.101 30.059 30.300 -0.234 0.000 0.862 101 R HN 0.314 nan 8.270 nan 0.000 0.436 102 I N 0.989 121.399 120.570 -0.266 0.000 2.151 102 I HA -0.357 3.692 4.170 -0.202 0.000 0.243 102 I C 2.700 178.795 176.117 -0.037 0.000 1.080 102 I CA 1.419 62.615 61.300 -0.174 0.000 1.339 102 I CB -0.300 37.767 38.000 0.112 0.000 1.039 102 I HN 0.166 nan 8.210 nan 0.000 0.409 103 Q N 1.304 121.093 119.800 -0.018 0.000 2.030 103 Q HA -0.250 3.969 4.340 -0.202 0.000 0.204 103 Q C 2.305 178.300 176.000 -0.009 0.000 0.986 103 Q CA 1.927 57.763 55.803 0.054 0.000 0.843 103 Q CB -0.333 28.447 28.738 0.070 0.000 0.904 103 Q HN 0.310 nan 8.270 nan 0.000 0.420 104 R N -0.659 119.734 120.500 -0.180 0.000 2.090 104 R HA -0.096 4.123 4.340 -0.202 0.000 0.228 104 R C 0.888 177.129 176.300 -0.097 0.000 1.110 104 R CA 1.634 57.642 56.100 -0.154 0.000 0.973 104 R CB 0.007 30.131 30.300 -0.293 0.000 0.869 104 R HN 0.318 nan 8.270 nan 0.000 0.440 105 D N -1.455 118.835 120.400 -0.184 0.000 2.271 105 D HA -0.071 4.448 4.640 -0.202 0.000 0.206 105 D C 1.160 177.515 176.300 0.091 0.000 0.967 105 D CA 0.778 54.679 54.000 -0.165 0.000 0.867 105 D CB 0.124 40.654 40.800 -0.451 0.000 0.960 105 D HN 0.297 nan 8.370 nan 0.000 0.509 106 W N -0.307 120.995 121.300 0.003 0.000 3.772 106 W HA 0.141 4.679 4.660 -0.203 0.000 0.224 106 W C 2.121 178.630 176.519 -0.017 0.000 1.009 106 W CA -0.616 56.724 57.345 -0.010 0.000 1.889 106 W CB -1.185 28.265 29.460 -0.016 0.000 0.909 106 W HN -0.041 nan 8.180 nan 0.000 0.794 107 C N 1.242 120.687 119.300 0.243 0.000 2.429 107 C HA -0.041 4.298 4.460 -0.202 0.000 0.277 107 C C 2.955 178.062 174.990 0.195 0.000 1.262 107 C CA 1.850 60.966 59.018 0.163 0.000 1.733 107 C CB -1.519 26.387 27.740 0.277 0.000 2.010 107 C HN 0.327 nan 8.230 nan 0.000 0.483 108 A N 0.319 123.250 122.820 0.184 0.000 1.940 108 A HA -0.142 4.056 4.320 -0.202 0.000 0.219 108 A C 2.146 179.808 177.584 0.130 0.000 1.176 108 A CA 1.598 53.730 52.037 0.159 0.000 0.631 108 A CB -0.601 18.463 19.000 0.106 0.000 0.814 108 A HN 0.642 nan 8.150 nan 0.000 0.446 109 L N -1.125 120.170 121.223 0.120 0.000 2.072 109 L HA -0.145 4.074 4.340 -0.202 0.000 0.205 109 L C 3.132 180.044 176.870 0.069 0.000 1.079 109 L CA 0.943 55.839 54.840 0.093 0.000 0.752 109 L CB -0.594 41.528 42.059 0.105 0.000 0.906 109 L HN 0.444 nan 8.230 nan 0.000 0.436 110 A N 0.002 122.853 122.820 0.051 0.000 1.908 110 A HA -0.253 3.946 4.320 -0.202 0.000 0.218 110 A C 1.883 179.507 177.584 0.066 0.000 1.181 110 A CA 2.118 54.158 52.037 0.005 0.000 0.627 110 A CB -0.516 18.414 19.000 -0.117 0.000 0.818 110 A HN 0.377 nan 8.150 nan 0.000 0.445 111 D N -0.849 119.633 120.400 0.137 0.000 2.144 111 D HA -0.068 4.451 4.640 -0.202 0.000 0.200 111 D C 1.953 178.328 176.300 0.126 0.000 0.978 111 D CA 1.687 55.802 54.000 0.192 0.000 0.833 111 D CB -0.600 40.359 40.800 0.266 0.000 0.961 111 D HN 0.393 nan 8.370 nan 0.000 0.470 112 T N 0.486 115.100 114.554 0.099 0.000 2.821 112 T HA -0.069 4.160 4.350 -0.202 0.000 0.267 112 T C 2.214 176.948 174.700 0.057 0.000 1.046 112 T CA 0.532 62.675 62.100 0.072 0.000 1.139 112 T CB -0.140 68.765 68.868 0.063 0.000 0.871 112 T HN -0.022 nan 8.240 nan 0.000 0.454 113 V N 1.199 121.143 119.914 0.050 0.000 2.515 113 V HA -0.028 3.971 4.120 -0.202 0.000 0.250 113 V C 2.266 178.383 176.094 0.038 0.000 1.058 113 V CA 1.356 63.676 62.300 0.034 0.000 1.064 113 V CB -0.466 31.368 31.823 0.018 0.000 0.675 113 V HN 0.443 nan 8.190 nan 0.000 0.461 114 L N -0.790 120.466 121.223 0.055 0.000 2.375 114 L HA 0.132 4.351 4.340 -0.202 0.000 0.215 114 L C 0.968 177.875 176.870 0.062 0.000 1.108 114 L CA 0.229 55.106 54.840 0.061 0.000 0.830 114 L CB -0.056 42.055 42.059 0.087 0.000 0.959 114 L HN 0.281 nan 8.230 nan 0.000 0.457 115 D N 1.477 121.917 120.400 0.066 0.000 2.358 115 D HA 0.041 4.560 4.640 -0.202 0.000 0.258 115 D C -1.548 174.777 176.300 0.042 0.000 1.223 115 D CA -1.846 52.189 54.000 0.059 0.000 0.886 115 D CB 1.507 42.345 40.800 0.064 0.000 1.120 115 D HN -0.030 nan 8.370 nan 0.000 0.482 116 P HA -0.043 nan 4.420 nan 0.000 0.234 116 P C 0.938 178.251 177.300 0.023 0.000 1.167 116 P CA 0.531 63.647 63.100 0.026 0.000 0.763 116 P CB 0.355 32.069 31.700 0.022 0.000 0.835 117 R N -0.366 120.149 120.500 0.025 0.000 2.240 117 R HA 0.111 4.330 4.340 -0.202 0.000 0.203 117 R C 0.812 177.126 176.300 0.023 0.000 1.011 117 R CA 0.153 56.267 56.100 0.022 0.000 1.007 117 R CB -0.211 30.102 30.300 0.023 0.000 0.911 117 R HN 0.127 nan 8.270 nan 0.000 0.468 118 S N 1.427 117.144 115.700 0.027 0.000 2.552 118 S HA 0.008 4.357 4.470 -0.202 0.000 0.289 118 S C 0.437 175.049 174.600 0.021 0.000 1.304 118 S CA -0.390 57.826 58.200 0.027 0.000 1.063 118 S CB 1.057 64.276 63.200 0.031 0.000 0.848 118 S HN 0.309 nan 8.310 nan 0.000 0.499 119 S N 2.102 117.814 115.700 0.019 0.000 2.600 119 S HA 0.163 4.512 4.470 -0.202 0.000 0.265 119 S C 1.182 175.791 174.600 0.015 0.000 1.325 119 S CA -0.705 57.504 58.200 0.016 0.000 1.002 119 S CB 0.564 63.773 63.200 0.015 0.000 0.921 119 S HN 0.765 nan 8.310 nan 0.000 0.554 120 E N 1.569 121.777 120.200 0.012 0.000 2.033 120 E HA -0.249 3.980 4.350 -0.202 0.000 0.199 120 E C 2.282 178.889 176.600 0.011 0.000 1.011 120 E CA 1.859 58.266 56.400 0.011 0.000 0.815 120 E CB -0.974 28.731 29.700 0.008 0.000 0.755 120 E HN 0.830 nan 8.360 nan 0.000 0.451 121 A N 1.437 124.264 122.820 0.011 0.000 1.884 121 A HA -0.244 3.955 4.320 -0.202 0.000 0.219 121 A C 2.519 180.111 177.584 0.015 0.000 1.197 121 A CA 3.236 55.280 52.037 0.012 0.000 0.637 121 A CB -1.090 17.918 19.000 0.012 0.000 0.827 121 A HN 0.434 nan 8.150 nan 0.000 0.450 122 A N -0.624 122.207 122.820 0.018 0.000 1.883 122 A HA -0.214 3.985 4.320 -0.202 0.000 0.217 122 A C 2.285 179.883 177.584 0.023 0.000 1.186 122 A CA 2.035 54.086 52.037 0.022 0.000 0.624 122 A CB -0.533 18.482 19.000 0.025 0.000 0.822 122 A HN 0.618 nan 8.150 nan 0.000 0.444 123 R N -0.428 120.084 120.500 0.021 0.000 2.066 123 R HA -0.135 4.084 4.340 -0.202 0.000 0.232 123 R C 2.425 178.733 176.300 0.014 0.000 1.131 123 R CA 2.334 58.446 56.100 0.019 0.000 0.955 123 R CB -0.661 29.649 30.300 0.017 0.000 0.851 123 R HN 0.660 nan 8.270 nan 0.000 0.432 124 T N -1.397 113.163 114.554 0.011 0.000 2.708 124 T HA -0.113 4.116 4.350 -0.202 0.000 0.266 124 T C 1.661 176.366 174.700 0.009 0.000 1.037 124 T CA 1.489 63.593 62.100 0.007 0.000 1.146 124 T CB -0.347 68.524 68.868 0.005 0.000 0.865 124 T HN 0.398 nan 8.240 nan 0.000 0.435 125 E N 1.636 121.844 120.200 0.013 0.000 2.077 125 E HA 0.039 4.268 4.350 -0.202 0.000 0.193 125 E C 2.646 179.258 176.600 0.021 0.000 0.989 125 E CA 1.000 57.410 56.400 0.016 0.000 0.800 125 E CB -0.419 29.292 29.700 0.019 0.000 0.746 125 E HN 0.666 nan 8.360 nan 0.000 0.452 126 A N 1.519 124.353 122.820 0.025 0.000 1.902 126 A HA -0.233 3.966 4.320 -0.202 0.000 0.217 126 A C 2.110 179.707 177.584 0.021 0.000 1.181 126 A CA 1.670 53.726 52.037 0.031 0.000 0.623 126 A CB -0.494 18.528 19.000 0.037 0.000 0.818 126 A HN 0.114 nan 8.150 nan 0.000 0.443 127 R N -0.200 120.306 120.500 0.010 0.000 2.081 127 R HA -0.159 4.060 4.340 -0.202 0.000 0.235 127 R C 2.264 178.558 176.300 -0.011 0.000 1.131 127 R CA 1.946 58.042 56.100 -0.006 0.000 0.960 127 R CB -0.290 30.004 30.300 -0.010 0.000 0.856 127 R HN 0.520 nan 8.270 nan 0.000 0.436 128 K N -0.211 120.187 120.400 -0.002 0.000 2.057 128 K HA -0.095 4.104 4.320 -0.202 0.000 0.206 128 K C 1.967 178.570 176.600 0.005 0.000 1.050 128 K CA 1.333 57.618 56.287 -0.003 0.000 0.935 128 K CB -0.133 32.369 32.500 0.003 0.000 0.715 128 K HN 0.278 nan 8.250 nan 0.000 0.439 129 A N 1.153 123.985 122.820 0.020 0.000 1.902 129 A HA -0.153 4.045 4.320 -0.202 0.000 0.217 129 A C 2.006 179.619 177.584 0.049 0.000 1.181 129 A CA 1.179 53.240 52.037 0.041 0.000 0.623 129 A CB -0.531 18.500 19.000 0.053 0.000 0.818 129 A HN 0.352 nan 8.150 nan 0.000 0.443 130 L N -0.075 121.165 121.223 0.030 0.000 2.056 130 L HA -0.103 4.116 4.340 -0.202 0.000 0.207 130 L C 2.469 179.292 176.870 -0.079 0.000 1.078 130 L CA 2.345 57.183 54.840 -0.004 0.000 0.749 130 L CB -0.639 41.400 42.059 -0.033 0.000 0.901 130 L HN 0.492 nan 8.230 nan 0.000 0.433 131 R N -0.258 120.201 120.500 -0.067 0.000 2.080 131 R HA -0.210 4.009 4.340 -0.202 0.000 0.236 131 R C 2.109 178.371 176.300 -0.063 0.000 1.137 131 R CA 2.129 58.178 56.100 -0.085 0.000 0.943 131 R CB -0.324 29.938 30.300 -0.064 0.000 0.846 131 R HN 0.528 nan 8.270 nan 0.000 0.431 132 E N -0.188 119.999 120.200 -0.020 0.000 2.110 132 E HA -0.172 4.057 4.350 -0.202 0.000 0.193 132 E C 2.020 178.640 176.600 0.033 0.000 0.988 132 E CA 1.392 57.795 56.400 0.005 0.000 0.804 132 E CB -0.095 29.617 29.700 0.021 0.000 0.745 132 E HN 0.262 nan 8.360 nan 0.000 0.458 133 S N 0.489 116.227 115.700 0.064 0.000 2.355 133 S HA -0.081 4.268 4.470 -0.202 0.000 0.222 133 S C 1.955 176.629 174.600 0.123 0.000 1.031 133 S CA 0.719 59.026 58.200 0.179 0.000 0.993 133 S CB -0.109 63.309 63.200 0.364 0.000 0.859 133 S HN 0.155 nan 8.310 nan 0.000 0.453 134 L N 0.771 121.917 121.223 -0.127 0.000 2.083 134 L HA -0.091 4.128 4.340 -0.202 0.000 0.209 134 L C 2.727 179.518 176.870 -0.131 0.000 1.083 134 L CA 1.473 56.132 54.840 -0.301 0.000 0.752 134 L CB -1.095 40.673 42.059 -0.484 0.000 0.899 134 L HN 0.325 nan 8.230 nan 0.000 0.433 135 T N -0.248 114.258 114.554 -0.080 0.000 2.708 135 T HA -0.144 4.085 4.350 -0.202 0.000 0.266 135 T C 1.881 176.593 174.700 0.020 0.000 1.037 135 T CA 1.418 63.494 62.100 -0.040 0.000 1.146 135 T CB -0.616 68.233 68.868 -0.031 0.000 0.865 135 T HN 0.566 nan 8.240 nan 0.000 0.435 136 G N 0.533 109.367 108.800 0.056 0.000 2.446 136 G HA2 -0.183 3.656 3.960 -0.202 0.000 0.217 136 G HA3 -0.183 3.656 3.960 -0.202 0.000 0.217 136 G C 1.653 176.637 174.900 0.139 0.000 1.168 136 G CA 0.833 45.991 45.100 0.096 0.000 0.771 136 G HN 0.448 nan 8.290 nan 0.000 0.551 137 V N 0.570 120.604 119.914 0.200 0.000 3.217 137 V HA -0.012 3.987 4.120 -0.202 0.000 0.264 137 V C 2.842 179.121 176.094 0.309 0.000 1.135 137 V CA 1.849 64.326 62.300 0.295 0.000 1.142 137 V CB 0.019 32.139 31.823 0.495 0.000 0.754 137 V HN 0.433 nan 8.190 nan 0.000 0.484 138 S N 1.048 116.870 115.700 0.203 0.000 2.374 138 S HA -0.122 4.227 4.470 -0.202 0.000 0.227 138 S C 0.020 174.781 174.600 0.269 0.000 1.037 138 S CA 2.213 60.535 58.200 0.203 0.000 1.024 138 S CB -1.030 62.186 63.200 0.027 0.000 0.861 138 S HN 0.588 nan 8.310 nan 0.000 0.456 139 P HA -0.043 nan 4.420 nan 0.000 0.219 139 P C 1.287 178.674 177.300 0.146 0.000 1.146 139 P CA 0.894 64.074 63.100 0.133 0.000 0.808 139 P CB -0.211 31.542 31.700 0.089 0.000 0.779 140 L N -2.745 118.578 121.223 0.166 0.000 2.265 140 L HA -0.134 4.085 4.340 -0.202 0.000 0.215 140 L C 1.891 178.780 176.870 0.031 0.000 1.117 140 L CA 1.222 56.122 54.840 0.099 0.000 0.782 140 L CB -0.928 41.190 42.059 0.097 0.000 0.914 140 L HN -0.037 nan 8.230 nan 0.000 0.441 141 F N -0.689 119.326 119.950 0.109 0.000 2.699 141 F HA -0.070 4.336 4.527 -0.200 0.000 0.298 141 F C 2.303 178.147 175.800 0.073 0.000 1.154 141 F CA 0.505 58.550 58.000 0.075 0.000 1.457 141 F CB -0.239 38.739 39.000 -0.036 0.000 1.106 141 F HN -0.043 nan 8.300 nan 0.000 0.585 142 S N -0.705 115.093 115.700 0.162 0.000 2.593 142 S HA -0.001 4.348 4.470 -0.202 0.000 0.217 142 S C 1.625 176.218 174.600 -0.012 0.000 0.966 142 S CA 0.302 58.548 58.200 0.077 0.000 0.914 142 S CB -0.098 63.132 63.200 0.049 0.000 0.776 142 S HN 0.449 nan 8.310 nan 0.000 0.523 143 E N -0.421 119.743 120.200 -0.060 0.000 2.372 143 E HA 0.205 4.434 4.350 -0.202 0.000 0.201 143 E C -0.661 175.566 176.600 -0.621 0.000 0.938 143 E CA 0.460 56.656 56.400 -0.339 0.000 0.944 143 E CB 0.501 29.965 29.700 -0.392 0.000 0.937 143 E HN 0.353 nan 8.360 nan 0.000 0.495 144 F N -0.886 119.058 119.950 -0.011 0.000 2.588 144 F HA 0.418 4.826 4.527 -0.199 0.000 0.314 144 F C 0.893 176.732 175.800 0.065 0.000 1.069 144 F CA -0.763 57.238 58.000 0.002 0.000 0.931 144 F CB 1.316 40.288 39.000 -0.048 0.000 1.260 144 F HN -0.201 nan 8.300 nan 0.000 0.465 145 A N 0.030 123.011 122.820 0.269 0.000 1.969 145 A HA 0.009 4.208 4.320 -0.202 0.000 0.218 145 A C 0.812 178.603 177.584 0.345 0.000 1.169 145 A CA 1.210 53.392 52.037 0.243 0.000 0.635 145 A CB -0.692 18.410 19.000 0.170 0.000 0.810 145 A HN 0.692 nan 8.150 nan 0.000 0.445 146 C N -3.420 116.080 119.300 0.334 0.000 2.824 146 C HA 0.723 5.062 4.460 -0.202 0.000 0.405 146 C C 0.529 175.671 174.990 0.253 0.000 2.178 146 C CA -0.898 58.386 59.018 0.444 0.000 1.755 146 C CB 0.058 28.000 27.740 0.338 0.000 2.291 146 C HN 0.509 nan 8.230 nan 0.000 0.462 150 D N 1.348 121.841 120.400 0.155 0.000 2.349 150 D HA 0.167 4.686 4.640 -0.202 0.000 0.224 150 D C -0.050 176.320 176.300 0.117 0.000 1.029 150 D CA 0.730 54.840 54.000 0.184 0.000 0.879 150 D CB 0.315 41.223 40.800 0.179 0.000 0.906 150 D HN 0.444 nan 8.370 nan 0.000 0.528 151 E N 0.519 120.765 120.200 0.076 0.000 2.212 151 E HA 0.239 4.468 4.350 -0.202 0.000 0.268 151 E C -0.233 176.413 176.600 0.077 0.000 0.902 151 E CA -0.826 55.613 56.400 0.064 0.000 0.779 151 E CB 1.524 31.244 29.700 0.033 0.000 1.172 151 E HN -0.136 nan 8.360 nan 0.000 0.409 152 Q N 1.386 121.237 119.800 0.086 0.000 2.300 152 Q HA 0.194 4.413 4.340 -0.202 0.000 0.280 152 Q C -0.519 175.528 176.000 0.079 0.000 1.033 152 Q CA 0.337 56.200 55.803 0.100 0.000 0.903 152 Q CB 0.458 29.250 28.738 0.089 0.000 1.195 152 Q HN 0.626 nan 8.270 nan 0.000 0.386 153 S N 1.983 117.739 115.700 0.095 0.000 2.656 153 S HA 0.377 4.726 4.470 -0.202 0.000 0.273 153 S C 0.383 175.040 174.600 0.095 0.000 1.168 153 S CA -0.890 57.352 58.200 0.070 0.000 0.817 153 S CB 0.246 63.466 63.200 0.032 0.000 1.146 153 S HN 0.582 nan 8.310 nan 0.000 0.475 154 L N 1.377 122.645 121.223 0.075 0.000 2.191 154 L HA -0.064 4.155 4.340 -0.202 0.000 0.212 154 L C 2.448 179.392 176.870 0.123 0.000 1.103 154 L CA 0.991 55.888 54.840 0.094 0.000 0.769 154 L CB -0.803 41.300 42.059 0.073 0.000 0.908 154 L HN 0.635 nan 8.230 nan 0.000 0.438 155 V N 0.157 120.139 119.914 0.112 0.000 2.252 155 V HA -0.362 3.637 4.120 -0.202 0.000 0.249 155 V C 2.182 178.438 176.094 0.270 0.000 1.056 155 V CA 2.235 64.632 62.300 0.162 0.000 1.022 155 V CB -0.526 31.348 31.823 0.085 0.000 0.641 155 V HN 0.523 nan 8.190 nan 0.000 0.445 156 D N -0.519 120.047 120.400 0.275 0.000 2.149 156 D HA -0.182 4.337 4.640 -0.202 0.000 0.198 156 D C 2.143 178.601 176.300 0.264 0.000 0.990 156 D CA 1.927 56.131 54.000 0.341 0.000 0.839 156 D CB -0.272 40.724 40.800 0.326 0.000 0.948 156 D HN 0.506 nan 8.370 nan 0.000 0.460 157 C N 0.664 120.084 119.300 0.200 0.000 2.419 157 C HA -0.100 4.238 4.460 -0.202 0.000 0.281 157 C C 3.056 178.141 174.990 0.158 0.000 1.336 157 C CA -0.099 59.016 59.018 0.161 0.000 1.770 157 C CB -1.050 26.768 27.740 0.130 0.000 1.929 157 C HN 0.475 nan 8.230 nan 0.000 0.509 158 C N -0.345 119.069 119.300 0.190 0.000 2.475 158 C HA 0.009 4.348 4.460 -0.202 0.000 0.279 158 C C 2.539 177.659 174.990 0.216 0.000 1.322 158 C CA 0.639 59.777 59.018 0.200 0.000 1.734 158 C CB -1.289 26.579 27.740 0.213 0.000 2.005 158 C HN 0.645 nan 8.230 nan 0.000 0.495 159 L N 0.519 121.901 121.223 0.265 0.000 2.095 159 L HA 0.083 4.301 4.340 -0.202 0.000 0.204 159 L C 2.224 179.216 176.870 0.203 0.000 1.080 159 L CA 1.720 56.721 54.840 0.269 0.000 0.759 159 L CB -0.769 41.492 42.059 0.336 0.000 0.914 159 L HN 0.254 nan 8.230 nan 0.000 0.439 160 L N -0.058 121.304 121.223 0.232 0.000 2.042 160 L HA -0.157 4.062 4.340 -0.202 0.000 0.210 160 L C -0.229 176.812 176.870 0.285 0.000 1.076 160 L CA 1.339 56.335 54.840 0.260 0.000 0.749 160 L CB -1.875 40.341 42.059 0.262 0.000 0.893 160 L HN 0.257 nan 8.230 nan 0.000 0.432 161 P HA -0.160 nan 4.420 nan 0.000 0.218 161 P C 1.743 179.148 177.300 0.174 0.000 1.149 161 P CA 1.170 64.325 63.100 0.091 0.000 0.817 161 P CB 0.047 31.739 31.700 -0.013 0.000 0.785 162 I N -1.245 119.351 120.570 0.044 0.000 2.252 162 I HA -0.151 3.898 4.170 -0.202 0.000 0.245 162 I C 2.257 178.381 176.117 0.012 0.000 1.102 162 I CA 1.436 62.698 61.300 -0.063 0.000 1.385 162 I CB -1.486 36.440 38.000 -0.124 0.000 1.064 162 I HN -0.003 nan 8.210 nan 0.000 0.414 163 L N -0.719 120.556 121.223 0.087 0.000 2.141 163 L HA -0.212 4.007 4.340 -0.202 0.000 0.209 163 L C 2.571 179.599 176.870 0.264 0.000 1.094 163 L CA 1.113 56.021 54.840 0.113 0.000 0.763 163 L CB -0.587 41.557 42.059 0.141 0.000 0.908 163 L HN 0.474 nan 8.230 nan 0.000 0.437 164 W N 1.834 123.224 121.300 0.149 0.000 2.374 164 W HA -0.184 4.355 4.660 -0.201 0.000 0.288 164 W C 1.778 178.273 176.519 -0.041 0.000 1.218 164 W CA 1.119 58.417 57.345 -0.078 0.000 1.245 164 W CB -0.003 29.491 29.460 0.057 0.000 1.126 164 W HN 0.105 nan 8.180 nan 0.000 0.545 165 R N 0.432 120.943 120.500 0.017 0.000 2.334 165 R HA 0.061 4.280 4.340 -0.202 0.000 0.220 165 R C 2.089 178.322 176.300 -0.112 0.000 0.917 165 R CA -0.184 55.880 56.100 -0.061 0.000 1.073 165 R CB -0.248 30.078 30.300 0.045 0.000 1.056 165 R HN 0.238 nan 8.270 nan 0.000 0.506 166 L N 0.824 121.968 121.223 -0.131 0.000 2.012 166 L HA -0.139 4.080 4.340 -0.202 0.000 0.210 166 L C -0.702 176.091 176.870 -0.129 0.000 1.073 166 L CA 1.681 56.446 54.840 -0.126 0.000 0.748 166 L CB -1.335 40.648 42.059 -0.125 0.000 0.891 166 L HN 0.081 nan 8.230 nan 0.000 0.431 167 P HA -0.162 nan 4.420 nan 0.000 0.215 167 P C 1.854 179.088 177.300 -0.109 0.000 1.153 167 P CA 1.591 64.604 63.100 -0.145 0.000 0.853 167 P CB -0.122 31.461 31.700 -0.194 0.000 0.788 168 V N -3.743 116.106 119.914 -0.107 0.000 2.970 168 V HA -0.073 3.925 4.120 -0.202 0.000 0.260 168 V C 1.773 177.843 176.094 -0.040 0.000 1.100 168 V CA 1.467 63.732 62.300 -0.060 0.000 1.122 168 V CB -1.566 30.236 31.823 -0.035 0.000 0.721 168 V HN 0.019 nan 8.190 nan 0.000 0.483 169 L N 1.442 122.634 121.223 -0.053 0.000 2.591 169 L HA 0.462 4.681 4.340 -0.202 0.000 0.228 169 L C 1.810 178.654 176.870 -0.044 0.000 1.133 169 L CA 0.623 55.437 54.840 -0.043 0.000 0.880 169 L CB -0.617 41.409 42.059 -0.056 0.000 1.033 169 L HN 0.587 nan 8.230 nan 0.000 0.450 170 G N 1.401 110.171 108.800 -0.051 0.000 2.273 170 G HA2 -0.289 3.550 3.960 -0.202 0.000 0.280 170 G HA3 -0.289 3.550 3.960 -0.202 0.000 0.280 170 G C -0.010 174.858 174.900 -0.054 0.000 1.047 170 G CA 0.125 45.197 45.100 -0.048 0.000 0.869 170 G HN 0.340 nan 8.290 nan 0.000 0.502 171 I N -0.220 120.308 120.570 -0.069 0.000 2.465 171 I HA 0.459 4.508 4.170 -0.202 0.000 0.291 171 I C -0.056 176.009 176.117 -0.086 0.000 1.014 171 I CA -0.679 60.575 61.300 -0.077 0.000 1.093 171 I CB 1.919 39.863 38.000 -0.093 0.000 1.267 171 I HN 0.089 nan 8.210 nan 0.000 0.431 172 E N 6.286 126.439 120.200 -0.079 0.000 2.248 172 E HA 0.549 4.778 4.350 -0.202 0.000 0.267 172 E C -1.270 175.280 176.600 -0.083 0.000 0.877 172 E CA -0.796 55.556 56.400 -0.080 0.000 0.759 172 E CB 3.006 32.667 29.700 -0.065 0.000 1.182 172 E HN 0.403 nan 8.360 nan 0.000 0.418 173 L N 3.709 124.875 121.223 -0.094 0.000 2.357 173 L HA 0.461 4.680 4.340 -0.202 0.000 0.273 173 L C -1.817 175.008 176.870 -0.075 0.000 1.080 173 L CA -1.751 53.030 54.840 -0.098 0.000 0.803 173 L CB 0.282 42.264 42.059 -0.129 0.000 1.174 173 L HN 0.355 nan 8.230 nan 0.000 0.443 174 P HA 0.272 nan 4.420 nan 0.000 0.279 174 P C 0.424 177.695 177.300 -0.047 0.000 1.276 174 P CA -0.516 62.556 63.100 -0.048 0.000 0.801 174 P CB 0.628 32.306 31.700 -0.037 0.000 1.127 175 R N 0.741 121.219 120.500 -0.037 0.000 2.091 175 R HA -0.181 4.038 4.340 -0.202 0.000 0.238 175 R C 2.046 178.329 176.300 -0.029 0.000 1.136 175 R CA 2.233 58.314 56.100 -0.033 0.000 0.959 175 R CB -2.162 28.124 30.300 -0.024 0.000 0.856 175 R HN 0.738 nan 8.270 nan 0.000 0.437 176 Q N 0.066 119.851 119.800 -0.024 0.000 2.443 176 Q HA 0.032 4.251 4.340 -0.202 0.000 0.213 176 Q C 1.660 177.648 176.000 -0.019 0.000 0.982 176 Q CA 1.389 57.182 55.803 -0.016 0.000 0.894 176 Q CB -0.542 28.191 28.738 -0.009 0.000 0.947 176 Q HN 0.630 nan 8.270 nan 0.000 0.480 177 A N 1.046 123.843 122.820 -0.040 0.000 2.370 177 A HA 0.055 4.254 4.320 -0.202 0.000 0.238 177 A C 1.898 179.440 177.584 -0.070 0.000 1.289 177 A CA 0.138 52.139 52.037 -0.061 0.000 0.885 177 A CB -0.311 18.630 19.000 -0.098 0.000 0.961 177 A HN 0.293 nan 8.150 nan 0.000 0.499 178 K N 0.850 121.223 120.400 -0.044 0.000 2.077 178 K HA -0.198 4.001 4.320 -0.202 0.000 0.213 178 K C -1.039 175.538 176.600 -0.039 0.000 1.051 178 K CA 2.321 58.583 56.287 -0.042 0.000 0.929 178 K CB -0.793 31.694 32.500 -0.022 0.000 0.715 178 K HN 0.334 nan 8.250 nan 0.000 0.451 179 P HA -0.180 nan 4.420 nan 0.000 0.215 179 P C 1.308 178.595 177.300 -0.023 0.000 1.153 179 P CA 0.966 64.093 63.100 0.046 0.000 0.853 179 P CB -0.019 31.754 31.700 0.121 0.000 0.788 180 L N -0.947 120.158 121.223 -0.196 0.000 2.046 180 L HA -0.117 4.102 4.340 -0.202 0.000 0.208 180 L C 2.156 178.807 176.870 -0.364 0.000 1.077 180 L CA 1.726 56.211 54.840 -0.591 0.000 0.747 180 L CB -1.466 40.197 42.059 -0.659 0.000 0.896 180 L HN -0.116 nan 8.230 nan 0.000 0.432 181 L N -0.658 120.428 121.223 -0.229 0.000 2.042 181 L HA -0.224 3.995 4.340 -0.202 0.000 0.210 181 L C 2.270 179.044 176.870 -0.161 0.000 1.076 181 L CA 1.362 56.092 54.840 -0.183 0.000 0.749 181 L CB -0.824 41.160 42.059 -0.126 0.000 0.893 181 L HN 0.288 nan 8.230 nan 0.000 0.432 182 D N -1.008 119.333 120.400 -0.098 0.000 2.117 182 D HA -0.169 4.350 4.640 -0.202 0.000 0.198 182 D C 0.982 177.241 176.300 -0.069 0.000 0.982 182 D CA 0.741 54.704 54.000 -0.061 0.000 0.828 182 D CB -0.243 40.556 40.800 -0.002 0.000 0.967 182 D HN 0.197 nan 8.370 nan 0.000 0.464 186 R N 0.788 121.143 120.500 -0.243 0.000 2.083 186 R HA -0.082 4.137 4.340 -0.202 0.000 0.237 186 R C 2.246 178.399 176.300 -0.244 0.000 1.137 186 R CA 1.829 57.819 56.100 -0.185 0.000 0.951 186 R CB -0.186 30.030 30.300 -0.139 0.000 0.851 186 R HN 0.255 nan 8.270 nan 0.000 0.434 187 Q N -0.185 119.323 119.800 -0.487 0.000 2.083 187 Q HA -0.074 4.145 4.340 -0.202 0.000 0.198 187 Q C 2.083 177.879 176.000 -0.339 0.000 0.969 187 Q CA 1.216 56.718 55.803 -0.502 0.000 0.838 187 Q CB -0.143 28.057 28.738 -0.896 0.000 0.900 187 Q HN 0.278 nan 8.270 nan 0.000 0.436 188 F N 0.766 120.437 119.950 -0.466 0.000 2.269 188 F HA -0.072 4.333 4.527 -0.203 0.000 0.301 188 F C 2.285 178.082 175.800 -0.005 0.000 1.082 188 F CA 0.674 58.439 58.000 -0.391 0.000 1.360 188 F CB -1.165 37.773 39.000 -0.104 0.000 1.041 188 F HN 0.032 nan 8.300 nan 0.000 0.512 189 A N -0.106 122.798 122.820 0.140 0.000 2.119 189 A HA -0.038 4.161 4.320 -0.202 0.000 0.216 189 A C 1.396 179.047 177.584 0.112 0.000 1.152 189 A CA -0.004 52.108 52.037 0.125 0.000 0.708 189 A CB -0.516 18.522 19.000 0.063 0.000 0.805 189 A HN 0.162 nan 8.150 nan 0.000 0.460 190 R N 0.055 120.617 120.500 0.104 0.000 2.590 190 R HA 0.188 4.407 4.340 -0.202 0.000 0.274 190 R C 1.045 177.419 176.300 0.124 0.000 1.061 190 R CA 0.207 56.364 56.100 0.095 0.000 1.081 190 R CB 0.418 30.767 30.300 0.082 0.000 0.984 190 R HN 0.354 nan 8.270 nan 0.000 0.448 191 E N 2.361 122.608 120.200 0.079 0.000 2.085 191 E HA -0.139 4.090 4.350 -0.202 0.000 0.194 191 E C -1.094 175.537 176.600 0.051 0.000 0.994 191 E CA 1.444 57.878 56.400 0.057 0.000 0.801 191 E CB -0.933 28.787 29.700 0.033 0.000 0.743 191 E HN 0.670 nan 8.360 nan 0.000 0.453 192 P HA -0.032 nan 4.420 nan 0.000 0.219 192 P C 1.204 178.534 177.300 0.050 0.000 1.150 192 P CA 0.790 63.917 63.100 0.046 0.000 0.814 192 P CB -0.151 31.586 31.700 0.062 0.000 0.787 193 F N 0.580 120.532 119.950 0.003 0.000 2.113 193 F HA -0.166 4.238 4.527 -0.205 0.000 0.297 193 F C 2.234 177.995 175.800 -0.065 0.000 1.103 193 F CA 1.482 59.480 58.000 -0.003 0.000 1.248 193 F CB -0.555 38.473 39.000 0.046 0.000 0.999 193 F HN -0.209 nan 8.300 nan 0.000 0.475 194 Q N 0.462 120.296 119.800 0.057 0.000 2.096 194 Q HA -0.190 4.029 4.340 -0.202 0.000 0.204 194 Q C 2.437 178.325 176.000 -0.186 0.000 0.982 194 Q CA 1.589 57.353 55.803 -0.064 0.000 0.850 194 Q CB -0.997 27.765 28.738 0.040 0.000 0.901 194 Q HN 0.540 nan 8.270 nan 0.000 0.422 195 A N 0.781 123.520 122.820 -0.135 0.000 2.067 195 A HA -0.122 4.077 4.320 -0.202 0.000 0.219 195 A C 2.275 179.740 177.584 -0.199 0.000 1.158 195 A CA 1.659 53.613 52.037 -0.137 0.000 0.661 195 A CB -0.380 18.573 19.000 -0.079 0.000 0.801 195 A HN 0.457 nan 8.150 nan 0.000 0.452 196 S N -0.536 114.993 115.700 -0.286 0.000 2.461 196 S HA 0.158 4.507 4.470 -0.202 0.000 0.228 196 S C 0.663 175.000 174.600 -0.438 0.000 1.005 196 S CA -0.154 57.874 58.200 -0.286 0.000 0.942 196 S CB -0.618 62.439 63.200 -0.239 0.000 0.776 196 S HN 0.375 nan 8.310 nan 0.000 0.514 197 L N 3.631 124.507 121.223 -0.578 0.000 2.410 197 L HA 0.253 4.472 4.340 -0.202 0.000 0.273 197 L C 0.878 177.498 176.870 -0.416 0.000 1.152 197 L CA -0.550 53.885 54.840 -0.675 0.000 0.855 197 L CB 0.639 42.287 42.059 -0.685 0.000 1.129 197 L HN 0.374 nan 8.230 nan 0.000 0.463 198 S N 1.384 116.851 115.700 -0.387 0.000 2.655 198 S HA 0.211 4.560 4.470 -0.202 0.000 0.265 198 S C 1.080 175.581 174.600 -0.165 0.000 1.240 198 S CA -0.628 57.438 58.200 -0.223 0.000 0.986 198 S CB 1.548 64.642 63.200 -0.177 0.000 0.985 198 S HN 0.572 nan 8.310 nan 0.000 0.562 199 S N 0.075 115.716 115.700 -0.098 0.000 2.368 199 S HA -0.087 4.262 4.470 -0.202 0.000 0.224 199 S C 1.878 176.463 174.600 -0.025 0.000 1.029 199 S CA 0.970 59.136 58.200 -0.055 0.000 0.988 199 S CB -0.592 62.585 63.200 -0.038 0.000 0.838 199 S HN 0.532 nan 8.310 nan 0.000 0.462 200 V N 1.795 121.694 119.914 -0.025 0.000 2.469 200 V HA -0.192 3.806 4.120 -0.202 0.000 0.251 200 V C 2.232 178.348 176.094 0.038 0.000 1.064 200 V CA 1.720 64.024 62.300 0.005 0.000 1.066 200 V CB -0.492 31.333 31.823 0.003 0.000 0.667 200 V HN 0.497 nan 8.190 nan 0.000 0.461 201 E N -0.831 119.367 120.200 -0.003 0.000 2.112 201 E HA -0.133 4.096 4.350 -0.202 0.000 0.190 201 E C 2.464 179.238 176.600 0.291 0.000 0.979 201 E CA 0.582 57.034 56.400 0.087 0.000 0.814 201 E CB -0.132 29.427 29.700 -0.235 0.000 0.762 201 E HN 0.474 nan 8.360 nan 0.000 0.460 202 R N 1.109 121.672 120.500 0.106 0.000 2.117 202 R HA -0.106 4.113 4.340 -0.202 0.000 0.243 202 R C 0.838 177.270 176.300 0.220 0.000 1.143 202 R CA 0.964 57.189 56.100 0.208 0.000 0.968 202 R CB -0.143 30.194 30.300 0.060 0.000 0.863 202 R HN 0.248 nan 8.270 nan 0.000 0.444 206 K N 0.000 120.342 120.400 -0.097 0.000 2.780 206 K HA 0.000 4.199 4.320 -0.202 0.000 0.191 206 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 206 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543