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 2qo0_1_B DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEIcQHIDXX XEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNcFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQFNSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.300 176.300 -0.000 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 -10 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 -9 T N 0.537 115.091 114.554 -0.000 0.000 2.916 -9 T HA 0.567 4.908 4.350 -0.015 0.000 0.303 -9 T C 0.184 174.884 174.700 -0.000 0.000 1.025 -9 T CA 0.361 62.461 62.100 -0.000 0.000 1.142 -9 T CB 0.279 69.147 68.868 -0.000 0.000 0.947 -9 T HN 0.984 nan 8.240 nan 0.000 0.544 -8 E N 2.614 122.814 120.200 0.000 0.000 2.283 -8 E HA 0.311 4.652 4.350 -0.015 0.000 0.278 -8 E C -0.263 176.337 176.600 0.000 0.000 1.027 -8 E CA -0.424 55.976 56.400 0.000 0.000 0.843 -8 E CB 0.622 30.322 29.700 0.000 0.000 1.062 -8 E HN 0.571 nan 8.360 nan 0.000 0.401 -7 I N 3.276 123.847 120.570 0.000 0.000 2.618 -7 I HA 0.005 4.167 4.170 -0.015 0.000 0.284 -7 I C 0.774 176.892 176.117 0.001 0.000 1.146 -7 I CA -0.100 61.200 61.300 0.000 0.000 1.425 -7 I CB 0.817 38.817 38.000 -0.000 0.000 1.383 -7 I HN 0.539 nan 8.210 nan 0.000 0.562 -6 A N 5.594 128.415 122.820 0.001 0.000 2.448 -6 A HA 0.423 4.734 4.320 -0.015 0.000 0.239 -6 A C 0.203 177.788 177.584 0.002 0.000 1.080 -6 A CA 0.072 52.110 52.037 0.001 0.000 0.779 -6 A CB 0.139 19.140 19.000 0.001 0.000 1.026 -6 A HN 0.725 nan 8.150 nan 0.000 0.499 -5 T N 0.680 115.235 114.554 0.002 0.000 2.887 -5 T HA 0.577 4.918 4.350 -0.015 0.000 0.288 -5 T C 0.109 174.810 174.700 0.003 0.000 1.021 -5 T CA -0.227 61.875 62.100 0.003 0.000 1.000 -5 T CB 1.579 70.449 68.868 0.003 0.000 1.034 -5 T HN 0.814 nan 8.240 nan 0.000 0.467 -4 T N 0.834 115.390 114.554 0.004 0.000 2.948 -4 T HA 0.707 5.049 4.350 -0.015 0.000 0.285 -4 T C -0.654 174.048 174.700 0.004 0.000 1.019 -4 T CA -0.431 61.672 62.100 0.003 0.000 1.013 -4 T CB 0.993 69.863 68.868 0.004 0.000 1.117 -4 T HN 0.498 nan 8.240 nan 0.000 0.533 -3 S N -0.200 115.501 115.700 0.003 0.000 2.546 -3 S HA 0.762 5.223 4.470 -0.015 0.000 0.274 -3 S C -0.053 174.548 174.600 0.001 0.000 1.121 -3 S CA -0.565 57.637 58.200 0.002 0.000 0.887 -3 S CB 1.750 64.950 63.200 0.000 0.000 1.094 -3 S HN 1.047 nan 8.310 nan 0.000 0.474 -2 G N 0.638 109.439 108.800 0.001 0.000 3.209 -2 G HA2 0.776 4.727 3.960 -0.015 0.000 0.236 -2 G HA3 0.776 4.727 3.960 -0.015 0.000 0.236 -2 G C -0.073 174.825 174.900 -0.003 0.000 1.329 -2 G CA -0.236 44.864 45.100 -0.000 0.000 1.015 -2 G HN 0.941 nan 8.290 nan 0.000 0.571 2 S N 2.121 117.816 115.700 -0.009 0.000 2.420 2 S HA 0.478 4.939 4.470 -0.015 0.000 0.313 2 S C -0.429 174.175 174.600 0.007 0.000 1.079 2 S CA -0.396 57.805 58.200 0.002 0.000 1.104 2 S CB 1.513 64.701 63.200 -0.020 0.000 0.969 2 S HN 0.262 nan 8.310 nan 0.000 0.471 3 V N 1.081 121.007 119.914 0.019 0.000 2.769 3 V HA 1.101 5.213 4.120 -0.015 0.000 0.312 3 V C 0.143 176.256 176.094 0.030 0.000 1.061 3 V CA -0.569 61.742 62.300 0.019 0.000 0.931 3 V CB 1.521 33.351 31.823 0.011 0.000 1.010 3 V HN 0.827 nan 8.190 nan 0.000 0.433 4 G N 1.904 110.722 108.800 0.031 0.000 2.682 4 G HA2 0.580 4.531 3.960 -0.015 0.000 0.290 4 G HA3 0.580 4.531 3.960 -0.015 0.000 0.290 4 G C -1.412 173.512 174.900 0.040 0.000 1.425 4 G CA -1.220 43.904 45.100 0.041 0.000 0.807 4 G HN 0.940 nan 8.290 nan 0.000 0.482 5 L N 1.820 123.073 121.223 0.051 0.000 2.407 5 L HA 0.222 4.553 4.340 -0.015 0.000 0.282 5 L C 1.288 178.189 176.870 0.051 0.000 1.110 5 L CA -0.384 54.492 54.840 0.059 0.000 0.863 5 L CB 0.659 42.767 42.059 0.080 0.000 1.207 5 L HN 0.425 nan 8.230 nan 0.000 0.454 6 L N 1.976 123.225 121.223 0.042 0.000 2.131 6 L HA 0.025 4.356 4.340 -0.015 0.000 0.206 6 L C 1.062 177.954 176.870 0.036 0.000 1.087 6 L CA 0.624 55.486 54.840 0.036 0.000 0.767 6 L CB -0.127 41.948 42.059 0.027 0.000 0.917 6 L HN 0.795 nan 8.230 nan 0.000 0.441 7 S N -2.063 113.662 115.700 0.040 0.000 2.615 7 S HA 0.585 5.047 4.470 -0.015 0.000 0.269 7 S C -1.161 173.468 174.600 0.048 0.000 1.161 7 S CA -0.779 57.444 58.200 0.039 0.000 0.817 7 S CB 2.420 65.639 63.200 0.031 0.000 1.131 7 S HN -0.171 nan 8.310 nan 0.000 0.467 8 V N 0.197 120.134 119.914 0.039 0.000 2.823 8 V HA 0.910 5.021 4.120 -0.015 0.000 0.312 8 V C -0.017 176.094 176.094 0.028 0.000 1.072 8 V CA 0.320 62.643 62.300 0.037 0.000 0.937 8 V CB 1.745 33.582 31.823 0.024 0.000 1.013 8 V HN 1.563 nan 8.190 nan 0.000 0.430 9 G N 3.852 112.670 108.800 0.030 0.000 2.687 9 G HA2 0.791 4.743 3.960 -0.015 0.000 0.301 9 G HA3 0.791 4.743 3.960 -0.015 0.000 0.301 9 G C -1.091 173.832 174.900 0.038 0.000 1.416 9 G CA -0.102 45.018 45.100 0.034 0.000 1.005 9 G HN 1.325 nan 8.290 nan 0.000 0.509 10 A N 1.659 124.505 122.820 0.044 0.000 2.330 10 A HA 0.713 5.025 4.320 -0.015 0.000 0.313 10 A C -1.704 175.941 177.584 0.101 0.000 1.124 10 A CA -0.688 51.375 52.037 0.044 0.000 0.774 10 A CB 1.312 20.312 19.000 0.000 0.000 1.198 10 A HN 1.008 nan 8.150 nan 0.000 0.465 11 Y N 2.582 122.877 120.300 -0.007 0.000 2.328 11 Y HA 0.623 5.164 4.550 -0.015 0.000 0.336 11 Y C -0.101 175.804 175.900 0.007 0.000 0.960 11 Y CA -0.561 57.540 58.100 0.001 0.000 1.134 11 Y CB 1.219 39.681 38.460 0.004 0.000 1.166 11 Y HN 0.683 nan 8.280 nan 0.000 0.464 12 R N 7.634 127.731 120.500 -0.671 0.000 2.393 12 R HA 0.402 4.734 4.340 -0.015 0.000 0.315 12 R C -2.671 173.178 176.300 -0.752 0.000 0.952 12 R CA -2.023 53.774 56.100 -0.505 0.000 0.842 12 R CB 1.126 31.282 30.300 -0.239 0.000 1.163 12 R HN 0.488 nan 8.270 nan 0.000 0.450 13 P HA -0.052 nan 4.420 nan 0.000 0.269 13 P C -0.101 177.129 177.300 -0.117 0.000 1.215 13 P CA -0.075 62.891 63.100 -0.222 0.000 0.780 13 P CB 0.737 32.470 31.700 0.055 0.000 0.898 14 E N 0.932 121.107 120.200 -0.042 0.000 2.371 14 E HA -0.097 4.244 4.350 -0.015 0.000 0.194 14 E C 0.690 177.286 176.600 -0.008 0.000 1.012 14 E CA -0.058 56.324 56.400 -0.031 0.000 0.860 14 E CB -0.116 29.582 29.700 -0.004 0.000 0.811 14 E HN 0.119 nan 8.360 nan 0.000 0.502 15 R N 1.940 122.456 120.500 0.027 0.000 2.345 15 R HA 0.133 4.465 4.340 -0.015 0.000 0.331 15 R C -1.212 175.081 176.300 -0.012 0.000 1.067 15 R CA -0.151 55.967 56.100 0.029 0.000 0.962 15 R CB 0.377 30.730 30.300 0.089 0.000 0.987 15 R HN -0.020 nan 8.270 nan 0.000 0.451 16 V N 5.871 125.755 119.914 -0.051 0.000 2.498 16 V HA 0.305 4.416 4.120 -0.015 0.000 0.279 16 V C -0.219 175.786 176.094 -0.148 0.000 1.048 16 V CA -0.548 61.702 62.300 -0.084 0.000 0.967 16 V CB 1.613 33.395 31.823 -0.067 0.000 0.988 16 V HN 0.485 nan 8.190 nan 0.000 0.473 17 V N 4.546 124.321 119.914 -0.231 0.000 2.444 17 V HA 0.451 4.562 4.120 -0.015 0.000 0.294 17 V C 0.340 176.305 176.094 -0.215 0.000 1.022 17 V CA -0.515 61.577 62.300 -0.347 0.000 0.850 17 V CB 2.281 33.586 31.823 -0.864 0.000 0.992 17 V HN 1.030 nan 8.190 nan 0.000 0.426 18 T N 1.023 115.489 114.554 -0.147 0.000 2.874 18 T HA 0.256 4.597 4.350 -0.015 0.000 0.281 18 T C 1.094 175.752 174.700 -0.069 0.000 0.994 18 T CA -0.622 61.428 62.100 -0.082 0.000 1.015 18 T CB 0.889 69.717 68.868 -0.067 0.000 1.028 18 T HN 0.451 nan 8.240 nan 0.000 0.523 19 N N 1.461 120.144 118.700 -0.028 0.000 2.094 19 N HA -0.140 4.591 4.740 -0.015 0.000 0.191 19 N C 1.275 176.765 175.510 -0.033 0.000 1.023 19 N CA 1.797 54.846 53.050 -0.003 0.000 0.857 19 N CB -0.720 37.765 38.487 -0.004 0.000 1.013 19 N HN 0.743 nan 8.380 nan 0.000 0.426 20 D N 0.560 120.923 120.400 -0.062 0.000 2.149 20 D HA -0.195 4.437 4.640 -0.015 0.000 0.194 20 D C 1.768 178.033 176.300 -0.058 0.000 1.001 20 D CA 1.228 55.184 54.000 -0.073 0.000 0.849 20 D CB -0.207 40.551 40.800 -0.070 0.000 0.939 20 D HN 0.532 nan 8.370 nan 0.000 0.449 21 E N -0.511 119.653 120.200 -0.060 0.000 2.112 21 E HA -0.087 4.254 4.350 -0.015 0.000 0.190 21 E C 1.778 178.358 176.600 -0.034 0.000 0.979 21 E CA 0.292 56.658 56.400 -0.056 0.000 0.814 21 E CB 0.063 29.712 29.700 -0.086 0.000 0.762 21 E HN 0.184 nan 8.360 nan 0.000 0.460 22 I N 0.379 120.937 120.570 -0.020 0.000 3.226 22 I HA 0.028 4.189 4.170 -0.015 0.000 0.277 22 I C -0.253 175.902 176.117 0.064 0.000 1.243 22 I CA 0.229 61.561 61.300 0.054 0.000 1.459 22 I CB 0.373 38.441 38.000 0.113 0.000 1.093 22 I HN 0.079 nan 8.210 nan 0.000 0.453 23 c N 1.090 119.720 118.600 0.051 0.000 2.281 23 c HA 0.315 4.877 4.570 -0.015 0.000 0.323 23 c C 1.560 175.656 174.090 0.011 0.000 1.270 23 c CA -0.672 55.709 56.329 0.087 0.000 1.559 23 c CB 0.819 43.397 42.510 0.113 0.000 2.239 23 c HN 0.527 nan 8.230 nan 0.000 0.488 24 Q N 2.944 122.774 119.800 0.050 0.000 2.061 24 Q HA -0.220 4.111 4.340 -0.015 0.000 0.204 24 Q C 2.168 178.235 176.000 0.112 0.000 0.984 24 Q CA 2.485 58.327 55.803 0.065 0.000 0.846 24 Q CB -0.296 28.509 28.738 0.112 0.000 0.902 24 Q HN 0.909 nan 8.270 nan 0.000 0.421 25 H N -0.166 118.963 119.070 0.098 0.000 2.491 25 H HA -0.012 4.535 4.556 -0.015 0.000 0.290 25 H C 0.559 175.919 175.328 0.054 0.000 1.050 25 H CA 0.798 56.901 56.048 0.090 0.000 1.309 25 H CB -0.607 29.222 29.762 0.112 0.000 1.392 25 H HN 0.493 nan 8.280 nan 0.000 0.554 26 I N 0.343 120.625 120.570 -0.480 0.000 2.437 26 I HA 0.539 4.701 4.170 -0.015 0.000 0.298 26 I C -0.112 175.896 176.117 -0.182 0.000 0.984 26 I CA -0.243 60.836 61.300 -0.369 0.000 1.214 26 I CB 1.604 39.339 38.000 -0.442 0.000 1.365 26 I HN 0.178 nan 8.210 nan 0.000 0.469 32 W N 1.142 122.436 121.300 -0.010 0.000 2.476 32 W HA 0.057 4.709 4.660 -0.013 0.000 0.281 32 W C 1.824 178.291 176.519 -0.086 0.000 1.230 32 W CA 0.167 57.495 57.345 -0.028 0.000 1.287 32 W CB -0.428 29.010 29.460 -0.037 0.000 1.108 32 W HN 0.155 nan 8.180 nan 0.000 0.567 33 I N -0.268 120.342 120.570 0.067 0.000 2.194 33 I HA -0.333 3.829 4.170 -0.015 0.000 0.246 33 I C 2.245 178.320 176.117 -0.071 0.000 1.093 33 I CA 1.343 62.531 61.300 -0.186 0.000 1.355 33 I CB -1.911 35.913 38.000 -0.295 0.000 1.046 33 I HN 0.051 nan 8.210 nan 0.000 0.413 34 Y N 2.004 122.277 120.300 -0.045 0.000 2.145 34 Y HA -0.274 4.268 4.550 -0.014 0.000 0.286 34 Y C 2.716 178.624 175.900 0.013 0.000 1.145 34 Y CA 2.461 60.553 58.100 -0.013 0.000 1.148 34 Y CB -0.551 37.907 38.460 -0.004 0.000 0.981 34 Y HN 0.124 nan 8.280 nan 0.000 0.507 35 T N 0.329 114.917 114.554 0.057 0.000 2.746 35 T HA -0.187 4.155 4.350 -0.015 0.000 0.267 35 T C 2.205 176.841 174.700 -0.107 0.000 1.039 35 T CA 2.233 64.318 62.100 -0.025 0.000 1.142 35 T CB -0.566 68.372 68.868 0.116 0.000 0.866 35 T HN 0.467 nan 8.240 nan 0.000 0.444 36 R N 0.443 120.898 120.500 -0.075 0.000 2.189 36 R HA 0.143 4.475 4.340 -0.015 0.000 0.218 36 R C 2.238 178.523 176.300 -0.024 0.000 1.074 36 R CA 1.799 57.858 56.100 -0.068 0.000 0.991 36 R CB -1.064 29.188 30.300 -0.080 0.000 0.883 36 R HN 0.438 nan 8.270 nan 0.000 0.457 37 T N -3.757 110.757 114.554 -0.066 0.000 2.992 37 T HA 0.362 4.703 4.350 -0.015 0.000 0.255 37 T C 1.397 176.059 174.700 -0.063 0.000 0.938 37 T CA 1.371 63.484 62.100 0.022 0.000 0.895 37 T CB 0.201 69.144 68.868 0.125 0.000 1.221 37 T HN 1.171 nan 8.240 nan 0.000 0.512 38 G N 1.589 110.227 108.800 -0.270 0.000 2.175 38 G HA2 -0.175 3.777 3.960 -0.015 0.000 0.244 38 G HA3 -0.175 3.777 3.960 -0.015 0.000 0.244 38 G C 0.072 174.853 174.900 -0.198 0.000 0.982 38 G CA 0.180 45.041 45.100 -0.398 0.000 0.641 38 G HN 0.603 nan 8.290 nan 0.000 0.527 39 I N 0.885 121.427 120.570 -0.047 0.000 2.352 39 I HA 0.570 4.731 4.170 -0.015 0.000 0.290 39 I C 1.303 177.525 176.117 0.175 0.000 1.036 39 I CA 0.369 61.707 61.300 0.064 0.000 1.336 39 I CB 1.161 39.225 38.000 0.108 0.000 1.407 39 I HN 0.212 nan 8.210 nan 0.000 0.497 40 K N 4.473 124.969 120.400 0.160 0.000 2.286 40 K HA 0.248 4.559 4.320 -0.015 0.000 0.203 40 K C 0.837 177.493 176.600 0.092 0.000 1.078 40 K CA 1.206 57.583 56.287 0.149 0.000 0.957 40 K CB 0.171 32.730 32.500 0.098 0.000 1.018 40 K HN 0.756 nan 8.250 nan 0.000 0.484 41 T N -1.619 112.998 114.554 0.106 0.000 2.838 41 T HA 0.698 5.039 4.350 -0.015 0.000 0.292 41 T C -0.793 173.947 174.700 0.065 0.000 1.113 41 T CA -0.565 61.582 62.100 0.078 0.000 1.008 41 T CB 1.836 70.763 68.868 0.098 0.000 1.259 41 T HN 0.659 nan 8.240 nan 0.000 0.520 42 R N -0.426 120.082 120.500 0.013 0.000 2.716 42 R HA 0.564 4.895 4.340 -0.015 0.000 0.271 42 R C -1.609 174.693 176.300 0.003 0.000 1.028 42 R CA -1.083 55.041 56.100 0.039 0.000 0.883 42 R CB 1.126 31.480 30.300 0.090 0.000 1.250 42 R HN 0.539 nan 8.270 nan 0.000 0.465 43 R N 1.089 121.645 120.500 0.093 0.000 2.428 43 R HA 0.505 4.836 4.340 -0.015 0.000 0.294 43 R C -0.841 175.688 176.300 0.383 0.000 1.000 43 R CA -0.639 55.531 56.100 0.117 0.000 0.960 43 R CB 0.345 30.675 30.300 0.051 0.000 1.076 43 R HN 0.402 nan 8.270 nan 0.000 0.475 44 F N 0.377 120.344 119.950 0.028 0.000 2.482 44 F HA 0.475 4.993 4.527 -0.015 0.000 0.331 44 F C 0.688 176.520 175.800 0.055 0.000 1.115 44 F CA -1.893 56.136 58.000 0.049 0.000 0.955 44 F CB 1.523 40.553 39.000 0.049 0.000 1.136 44 F HN 0.582 nan 8.300 nan 0.000 0.452 45 A N 2.226 125.162 122.820 0.192 0.000 2.448 45 A HA 0.594 4.905 4.320 -0.015 0.000 0.239 45 A C 0.252 177.920 177.584 0.140 0.000 1.080 45 A CA 0.088 52.218 52.037 0.155 0.000 0.779 45 A CB -0.098 18.977 19.000 0.124 0.000 1.026 45 A HN 0.958 nan 8.150 nan 0.000 0.499 46 A N 0.551 123.448 122.820 0.128 0.000 2.346 46 A HA 0.367 4.678 4.320 -0.015 0.000 0.252 46 A C 0.799 178.430 177.584 0.079 0.000 1.089 46 A CA 0.151 52.249 52.037 0.101 0.000 0.797 46 A CB -0.037 19.018 19.000 0.091 0.000 1.047 46 A HN 0.821 nan 8.150 nan 0.000 0.494 47 D N 0.281 120.720 120.400 0.064 0.000 2.182 47 D HA -0.150 4.481 4.640 -0.015 0.000 0.201 47 D C 1.367 177.692 176.300 0.042 0.000 0.986 47 D CA 1.875 55.903 54.000 0.047 0.000 0.847 47 D CB -0.060 40.763 40.800 0.039 0.000 0.942 47 D HN 0.744 nan 8.370 nan 0.000 0.467 48 D N 0.171 120.596 120.400 0.043 0.000 2.289 48 D HA -0.068 4.563 4.640 -0.015 0.000 0.207 48 D C 0.476 176.799 176.300 0.038 0.000 0.966 48 D CA 0.242 54.263 54.000 0.035 0.000 0.868 48 D CB -0.086 40.732 40.800 0.030 0.000 0.943 48 D HN 0.244 nan 8.370 nan 0.000 0.514 49 E N 0.711 120.943 120.200 0.053 0.000 2.374 49 E HA 0.305 4.647 4.350 -0.015 0.000 0.260 49 E C 0.006 176.642 176.600 0.060 0.000 1.101 49 E CA -0.228 56.205 56.400 0.055 0.000 0.907 49 E CB 1.166 30.918 29.700 0.087 0.000 1.014 49 E HN 0.199 nan 8.360 nan 0.000 0.427 50 S N -0.200 115.529 115.700 0.048 0.000 2.661 50 S HA 0.561 5.022 4.470 -0.015 0.000 0.285 50 S C 0.582 175.204 174.600 0.035 0.000 1.138 50 S CA -0.358 57.876 58.200 0.056 0.000 0.855 50 S CB 1.468 64.701 63.200 0.054 0.000 1.136 50 S HN 0.512 nan 8.310 nan 0.000 0.484 51 A N 0.907 123.736 122.820 0.016 0.000 1.940 51 A HA 0.170 4.482 4.320 -0.015 0.000 0.219 51 A C 2.271 179.852 177.584 -0.005 0.000 1.176 51 A CA 2.082 54.115 52.037 -0.007 0.000 0.631 51 A CB -1.630 17.331 19.000 -0.065 0.000 0.814 51 A HN 1.425 nan 8.150 nan 0.000 0.446 52 A N 0.227 123.057 122.820 0.017 0.000 1.898 52 A HA -0.075 4.237 4.320 -0.015 0.000 0.216 52 A C 2.545 180.107 177.584 -0.037 0.000 1.181 52 A CA 2.324 54.352 52.037 -0.015 0.000 0.620 52 A CB -1.012 18.000 19.000 0.020 0.000 0.819 52 A HN 1.032 nan 8.150 nan 0.000 0.442 53 S N -0.256 115.425 115.700 -0.032 0.000 2.382 53 S HA -0.175 4.286 4.470 -0.015 0.000 0.228 53 S C 2.039 176.551 174.600 -0.146 0.000 1.027 53 S CA 1.759 59.915 58.200 -0.073 0.000 0.991 53 S CB -0.615 62.553 63.200 -0.053 0.000 0.823 53 S HN 0.496 nan 8.310 nan 0.000 0.469 54 M N 1.408 120.937 119.600 -0.118 0.000 2.175 54 M HA 0.064 4.535 4.480 -0.015 0.000 0.264 54 M C 2.753 178.992 176.300 -0.102 0.000 1.063 54 M CA 1.310 56.514 55.300 -0.161 0.000 1.119 54 M CB -0.745 31.894 32.600 0.066 0.000 1.377 54 M HN 0.569 nan 8.290 nan 0.000 0.415 55 A N 0.181 122.968 122.820 -0.055 0.000 1.877 55 A HA -0.156 4.156 4.320 -0.015 0.000 0.216 55 A C 2.196 179.745 177.584 -0.058 0.000 1.186 55 A CA 2.280 54.294 52.037 -0.039 0.000 0.620 55 A CB -1.186 17.789 19.000 -0.042 0.000 0.822 55 A HN 0.418 nan 8.150 nan 0.000 0.443 56 T N -0.443 114.062 114.554 -0.082 0.000 2.665 56 T HA -0.182 4.159 4.350 -0.015 0.000 0.268 56 T C 1.950 176.593 174.700 -0.096 0.000 1.035 56 T CA 1.895 63.946 62.100 -0.082 0.000 1.151 56 T CB -0.268 68.549 68.868 -0.085 0.000 0.862 56 T HN 0.609 nan 8.240 nan 0.000 0.438 57 E N 1.381 121.478 120.200 -0.172 0.000 2.051 57 E HA -0.043 4.298 4.350 -0.015 0.000 0.192 57 E C 2.261 178.826 176.600 -0.058 0.000 0.991 57 E CA 1.517 57.799 56.400 -0.196 0.000 0.799 57 E CB -0.714 28.660 29.700 -0.544 0.000 0.748 57 E HN 0.424 nan 8.360 nan 0.000 0.449 58 A N -0.133 122.680 122.820 -0.011 0.000 1.940 58 A HA -0.229 4.082 4.320 -0.015 0.000 0.219 58 A C 2.636 180.235 177.584 0.026 0.000 1.176 58 A CA 1.639 53.709 52.037 0.055 0.000 0.631 58 A CB -1.100 17.943 19.000 0.072 0.000 0.814 58 A HN 0.498 nan 8.150 nan 0.000 0.446 59 C N -1.052 118.248 119.300 0.000 0.000 2.432 59 C HA -0.086 4.365 4.460 -0.015 0.000 0.277 59 C C 2.858 177.847 174.990 -0.002 0.000 1.249 59 C CA 1.036 60.053 59.018 -0.002 0.000 1.725 59 C CB -1.300 26.430 27.740 -0.018 0.000 2.028 59 C HN 0.621 nan 8.230 nan 0.000 0.477 60 R N 0.580 121.073 120.500 -0.010 0.000 2.094 60 R HA -0.173 4.158 4.340 -0.015 0.000 0.239 60 R C 2.378 178.683 176.300 0.009 0.000 1.137 60 R CA 1.657 57.753 56.100 -0.006 0.000 0.943 60 R CB -0.404 29.888 30.300 -0.014 0.000 0.850 60 R HN 0.594 nan 8.270 nan 0.000 0.433 61 R N 0.220 120.733 120.500 0.020 0.000 2.096 61 R HA -0.065 4.266 4.340 -0.015 0.000 0.235 61 R C 2.390 178.706 176.300 0.027 0.000 1.127 61 R CA 1.278 57.397 56.100 0.031 0.000 0.968 61 R CB -0.376 29.954 30.300 0.051 0.000 0.861 61 R HN 0.242 nan 8.270 nan 0.000 0.440 62 A N 1.244 124.080 122.820 0.026 0.000 1.902 62 A HA -0.133 4.178 4.320 -0.015 0.000 0.217 62 A C 2.160 179.756 177.584 0.020 0.000 1.181 62 A CA 1.165 53.218 52.037 0.026 0.000 0.623 62 A CB -0.523 18.495 19.000 0.030 0.000 0.818 62 A HN 0.172 nan 8.150 nan 0.000 0.443 63 L N -0.690 120.542 121.223 0.014 0.000 2.017 63 L HA -0.169 4.162 4.340 -0.015 0.000 0.208 63 L C 2.979 179.856 176.870 0.011 0.000 1.073 63 L CA 1.639 56.484 54.840 0.010 0.000 0.745 63 L CB -0.513 41.548 42.059 0.004 0.000 0.894 63 L HN 0.536 nan 8.230 nan 0.000 0.432 64 S N 0.248 115.955 115.700 0.012 0.000 2.383 64 S HA -0.181 4.280 4.470 -0.015 0.000 0.229 64 S C 1.763 176.371 174.600 0.014 0.000 1.030 64 S CA 1.687 59.894 58.200 0.012 0.000 1.002 64 S CB -0.276 62.932 63.200 0.013 0.000 0.829 64 S HN 0.430 nan 8.310 nan 0.000 0.467 65 N N 1.592 120.302 118.700 0.017 0.000 2.381 65 N HA 0.115 4.846 4.740 -0.015 0.000 0.182 65 N C 1.410 176.931 175.510 0.018 0.000 1.025 65 N CA 1.094 54.155 53.050 0.018 0.000 0.888 65 N CB -0.554 37.946 38.487 0.021 0.000 0.965 65 N HN 0.553 nan 8.380 nan 0.000 0.438 66 A N -0.315 122.516 122.820 0.018 0.000 2.275 66 A HA 0.439 4.750 4.320 -0.015 0.000 0.212 66 A C 1.391 178.983 177.584 0.014 0.000 1.201 66 A CA 0.503 52.550 52.037 0.017 0.000 0.843 66 A CB -0.340 18.671 19.000 0.018 0.000 0.873 66 A HN 0.223 nan 8.150 nan 0.000 0.492 67 G N -0.610 108.197 108.800 0.012 0.000 2.249 67 G HA2 -0.225 3.727 3.960 -0.015 0.000 0.273 67 G HA3 -0.225 3.727 3.960 -0.015 0.000 0.273 67 G C 0.008 174.912 174.900 0.008 0.000 1.036 67 G CA 0.827 45.933 45.100 0.010 0.000 0.824 67 G HN 0.472 nan 8.290 nan 0.000 0.504 68 L N -0.570 120.657 121.223 0.007 0.000 2.271 68 L HA 0.854 5.185 4.340 -0.015 0.000 0.265 68 L C 0.807 177.679 176.870 0.003 0.000 1.013 68 L CA -0.533 54.309 54.840 0.005 0.000 0.820 68 L CB 2.029 44.091 42.059 0.005 0.000 1.352 68 L HN 0.360 nan 8.230 nan 0.000 0.443 69 S N -1.056 114.644 115.700 0.000 0.000 2.745 69 S HA 0.586 5.047 4.470 -0.015 0.000 0.306 69 S C 0.546 175.144 174.600 -0.004 0.000 1.137 69 S CA -0.135 58.064 58.200 -0.002 0.000 0.900 69 S CB 1.531 64.729 63.200 -0.002 0.000 1.176 69 S HN 0.662 nan 8.310 nan 0.000 0.520 70 A N 0.512 123.328 122.820 -0.007 0.000 2.024 70 A HA 0.142 4.453 4.320 -0.015 0.000 0.220 70 A C 2.206 179.785 177.584 -0.009 0.000 1.164 70 A CA 1.834 53.865 52.037 -0.010 0.000 0.643 70 A CB -1.604 17.389 19.000 -0.012 0.000 0.806 70 A HN 1.373 nan 8.150 nan 0.000 0.451 71 A N -0.299 122.517 122.820 -0.007 0.000 2.076 71 A HA -0.159 4.153 4.320 -0.015 0.000 0.220 71 A C 1.507 179.087 177.584 -0.006 0.000 1.160 71 A CA 1.617 53.650 52.037 -0.006 0.000 0.653 71 A CB -0.344 18.653 19.000 -0.004 0.000 0.801 71 A HN 0.519 nan 8.150 nan 0.000 0.455 72 D N -0.613 119.784 120.400 -0.006 0.000 2.339 72 D HA 0.124 4.755 4.640 -0.015 0.000 0.217 72 D C 0.011 176.307 176.300 -0.007 0.000 1.050 72 D CA 0.258 54.255 54.000 -0.005 0.000 0.856 72 D CB 0.305 41.103 40.800 -0.003 0.000 0.922 72 D HN 0.252 nan 8.370 nan 0.000 0.518 73 I N 1.523 122.087 120.570 -0.010 0.000 2.377 73 I HA 0.122 4.283 4.170 -0.015 0.000 0.293 73 I C 0.591 176.699 176.117 -0.016 0.000 0.987 73 I CA -0.349 60.942 61.300 -0.015 0.000 1.185 73 I CB 1.817 39.805 38.000 -0.019 0.000 1.341 73 I HN -0.227 nan 8.210 nan 0.000 0.455 74 D N 4.090 124.479 120.400 -0.018 0.000 2.433 74 D HA 0.306 4.938 4.640 -0.015 0.000 0.211 74 D C 0.767 177.054 176.300 -0.022 0.000 1.114 74 D CA 0.291 54.282 54.000 -0.015 0.000 0.837 74 D CB 1.991 42.785 40.800 -0.009 0.000 0.984 74 D HN 0.722 nan 8.370 nan 0.000 0.505 75 G N 0.196 108.974 108.800 -0.036 0.000 2.655 75 G HA2 0.414 4.366 3.960 -0.015 0.000 0.296 75 G HA3 0.414 4.366 3.960 -0.015 0.000 0.296 75 G C -2.062 172.783 174.900 -0.091 0.000 1.485 75 G CA -0.505 44.559 45.100 -0.060 0.000 0.869 75 G HN -0.002 nan 8.290 nan 0.000 0.540 76 V N 2.340 122.172 119.914 -0.138 0.000 2.668 76 V HA 0.714 4.825 4.120 -0.015 0.000 0.304 76 V C -0.996 174.922 176.094 -0.292 0.000 1.071 76 V CA -0.831 61.371 62.300 -0.164 0.000 0.894 76 V CB 1.346 33.102 31.823 -0.112 0.000 1.008 76 V HN 0.673 nan 8.190 nan 0.000 0.425 77 I N 6.955 127.332 120.570 -0.320 0.000 2.339 77 I HA 0.473 4.634 4.170 -0.015 0.000 0.290 77 I C -0.342 175.641 176.117 -0.223 0.000 0.994 77 I CA -0.836 60.196 61.300 -0.447 0.000 1.191 77 I CB 1.897 39.574 38.000 -0.539 0.000 1.343 77 I HN 0.286 nan 8.210 nan 0.000 0.458 78 V N 5.074 124.875 119.914 -0.189 0.000 2.407 78 V HA 0.317 4.428 4.120 -0.015 0.000 0.278 78 V C 0.251 176.317 176.094 -0.046 0.000 1.037 78 V CA -0.222 62.019 62.300 -0.098 0.000 0.900 78 V CB 1.625 33.375 31.823 -0.120 0.000 0.983 78 V HN 0.753 nan 8.190 nan 0.000 0.459 79 T N 3.973 118.534 114.554 0.013 0.000 2.792 79 T HA 0.658 4.999 4.350 -0.015 0.000 0.280 79 T C -0.527 174.207 174.700 0.056 0.000 0.990 79 T CA -0.113 62.022 62.100 0.059 0.000 0.960 79 T CB 1.191 70.129 68.868 0.116 0.000 0.939 79 T HN 0.912 nan 8.240 nan 0.000 0.439 80 T N 3.231 117.806 114.554 0.034 0.000 2.749 80 T HA 0.446 4.787 4.350 -0.015 0.000 0.310 80 T C -0.581 174.117 174.700 -0.004 0.000 1.496 80 T CA -0.642 61.461 62.100 0.004 0.000 1.006 80 T CB 1.274 70.121 68.868 -0.036 0.000 1.457 80 T HN 0.569 nan 8.240 nan 0.000 0.497 81 N N 0.445 119.120 118.700 -0.041 0.000 2.143 81 N HA 0.123 4.854 4.740 -0.015 0.000 0.229 81 N C 0.183 175.618 175.510 -0.124 0.000 1.294 81 N CA 0.257 53.280 53.050 -0.046 0.000 0.883 81 N CB 1.247 39.710 38.487 -0.040 0.000 1.148 81 N HN 0.744 nan 8.380 nan 0.000 0.511 82 T N -2.892 111.499 114.554 -0.273 0.000 3.516 82 T HA 0.101 4.442 4.350 -0.015 0.000 0.300 82 T C -0.434 173.638 174.700 -1.047 0.000 0.995 82 T CA -0.357 61.281 62.100 -0.771 0.000 0.982 82 T CB -0.608 67.978 68.868 -0.470 0.000 1.199 82 T HN 0.052 nan 8.240 nan 0.000 0.481 83 H N 1.014 119.711 119.070 -0.621 0.000 2.846 83 H HA 0.430 4.977 4.556 -0.015 0.000 0.278 83 H C -0.364 174.737 175.328 -0.378 0.000 1.117 83 H CA -1.528 54.259 56.048 -0.435 0.000 1.406 83 H CB -0.205 29.438 29.762 -0.198 0.000 1.445 83 H HN 0.364 nan 8.280 nan 0.000 0.469 84 F N 5.779 125.532 119.950 -0.329 0.000 2.757 84 F HA 0.197 4.715 4.527 -0.015 0.000 0.292 84 F C -0.239 175.297 175.800 -0.441 0.000 1.204 84 F CA -0.234 57.573 58.000 -0.323 0.000 1.417 84 F CB 0.004 38.840 39.000 -0.273 0.000 1.001 84 F HN 0.270 nan 8.300 nan 0.000 0.508 85 L N 0.421 121.385 121.223 -0.431 0.000 2.385 85 L HA 0.300 4.631 4.340 -0.015 0.000 0.273 85 L C 0.898 177.686 176.870 -0.137 0.000 0.990 85 L CA -0.825 53.831 54.840 -0.307 0.000 0.821 85 L CB 2.028 43.877 42.059 -0.350 0.000 1.279 85 L HN -0.015 nan 8.230 nan 0.000 0.412 86 Q N 0.397 120.153 119.800 -0.074 0.000 2.124 86 Q HA 0.002 4.333 4.340 -0.015 0.000 0.202 86 Q C 0.535 176.557 176.000 0.036 0.000 0.977 86 Q CA 1.082 56.886 55.803 0.003 0.000 0.850 86 Q CB 0.210 28.949 28.738 0.002 0.000 0.901 86 Q HN 0.672 nan 8.270 nan 0.000 0.429 87 T N 0.384 114.952 114.554 0.023 0.000 2.853 87 T HA 0.402 4.743 4.350 -0.015 0.000 0.311 87 T C -2.733 171.992 174.700 0.043 0.000 1.307 87 T CA -1.335 60.796 62.100 0.053 0.000 1.019 87 T CB 1.996 70.884 68.868 0.034 0.000 1.264 87 T HN -0.098 nan 8.240 nan 0.000 0.497 88 P HA 0.431 nan 4.420 nan 0.000 0.276 88 P C -2.734 174.663 177.300 0.162 0.000 1.244 88 P CA -1.391 61.761 63.100 0.087 0.000 0.801 88 P CB -0.256 31.479 31.700 0.059 0.000 1.006 89 P HA 0.015 nan 4.420 nan 0.000 0.270 89 P C 0.380 177.577 177.300 -0.172 0.000 1.223 89 P CA -0.047 63.038 63.100 -0.025 0.000 0.785 89 P CB 0.463 32.157 31.700 -0.009 0.000 0.923 90 A N 1.887 124.405 122.820 -0.503 0.000 1.970 90 A HA 0.044 4.355 4.320 -0.015 0.000 0.216 90 A C 2.227 179.691 177.584 -0.200 0.000 1.170 90 A CA 1.543 53.316 52.037 -0.439 0.000 0.645 90 A CB -1.407 17.214 19.000 -0.632 0.000 0.816 90 A HN 0.569 nan 8.150 nan 0.000 0.447 91 A N 0.785 123.508 122.820 -0.161 0.000 1.883 91 A HA -0.076 4.235 4.320 -0.015 0.000 0.217 91 A C 0.199 177.735 177.584 -0.080 0.000 1.186 91 A CA 1.986 53.953 52.037 -0.116 0.000 0.624 91 A CB -1.641 17.289 19.000 -0.116 0.000 0.822 91 A HN 0.465 nan 8.150 nan 0.000 0.444 92 P HA -0.149 nan 4.420 nan 0.000 0.219 92 P C 1.798 179.077 177.300 -0.034 0.000 1.150 92 P CA 1.622 64.701 63.100 -0.035 0.000 0.814 92 P CB -0.274 31.416 31.700 -0.016 0.000 0.787 93 M N -2.619 116.958 119.600 -0.039 0.000 2.254 93 M HA -0.026 4.445 4.480 -0.015 0.000 0.265 93 M C 1.687 177.964 176.300 -0.038 0.000 1.066 93 M CA 1.557 56.840 55.300 -0.029 0.000 1.123 93 M CB -1.455 31.137 32.600 -0.014 0.000 1.388 93 M HN -0.284 nan 8.290 nan 0.000 0.425 94 V N 1.997 121.878 119.914 -0.056 0.000 2.255 94 V HA -0.249 3.862 4.120 -0.015 0.000 0.247 94 V C 3.124 179.189 176.094 -0.048 0.000 1.051 94 V CA 2.256 64.522 62.300 -0.057 0.000 1.018 94 V CB -1.344 30.435 31.823 -0.073 0.000 0.641 94 V HN 0.643 nan 8.190 nan 0.000 0.445 95 A N -0.005 122.787 122.820 -0.047 0.000 1.883 95 A HA -0.195 4.116 4.320 -0.015 0.000 0.217 95 A C 2.440 180.006 177.584 -0.029 0.000 1.186 95 A CA 2.430 54.444 52.037 -0.039 0.000 0.624 95 A CB -0.927 18.050 19.000 -0.038 0.000 0.822 95 A HN 0.607 nan 8.150 nan 0.000 0.444 96 A N -0.661 122.143 122.820 -0.026 0.000 1.883 96 A HA -0.104 4.207 4.320 -0.015 0.000 0.217 96 A C 2.411 179.982 177.584 -0.022 0.000 1.186 96 A CA 2.117 54.142 52.037 -0.020 0.000 0.624 96 A CB -1.004 17.986 19.000 -0.017 0.000 0.822 96 A HN 0.467 nan 8.150 nan 0.000 0.444 97 S N -0.425 115.259 115.700 -0.026 0.000 2.419 97 S HA -0.077 4.384 4.470 -0.015 0.000 0.235 97 S C 1.403 175.986 174.600 -0.028 0.000 1.019 97 S CA 1.398 59.581 58.200 -0.029 0.000 0.982 97 S CB -0.347 62.831 63.200 -0.037 0.000 0.789 97 S HN 0.506 nan 8.310 nan 0.000 0.490 98 L N 0.081 121.288 121.223 -0.028 0.000 2.607 98 L HA 0.301 4.632 4.340 -0.015 0.000 0.228 98 L C 1.627 178.486 176.870 -0.019 0.000 1.123 98 L CA 0.304 55.130 54.840 -0.024 0.000 0.890 98 L CB -0.200 41.843 42.059 -0.026 0.000 1.103 98 L HN 0.420 nan 8.230 nan 0.000 0.468 99 G N 0.488 109.278 108.800 -0.018 0.000 2.159 99 G HA2 -0.304 3.648 3.960 -0.015 0.000 0.256 99 G HA3 -0.304 3.648 3.960 -0.015 0.000 0.256 99 G C 0.509 175.401 174.900 -0.013 0.000 0.977 99 G CA 0.164 45.256 45.100 -0.014 0.000 0.652 99 G HN 0.455 nan 8.290 nan 0.000 0.531 100 A N 0.331 123.141 122.820 -0.016 0.000 3.159 100 A HA 0.607 4.918 4.320 -0.015 0.000 0.301 100 A C 0.846 178.420 177.584 -0.016 0.000 1.271 100 A CA 0.669 52.696 52.037 -0.016 0.000 0.998 100 A CB -0.022 18.967 19.000 -0.019 0.000 1.101 100 A HN 0.546 nan 8.150 nan 0.000 0.610 101 K N 0.243 120.634 120.400 -0.014 0.000 2.436 101 K HA 0.311 4.622 4.320 -0.015 0.000 0.275 101 K C 1.132 177.726 176.600 -0.010 0.000 0.999 101 K CA 1.252 57.532 56.287 -0.012 0.000 0.980 101 K CB 0.150 32.644 32.500 -0.010 0.000 0.919 101 K HN 0.923 nan 8.250 nan 0.000 0.484 102 G N 3.614 112.410 108.800 -0.008 0.000 2.313 102 G HA2 -0.249 3.703 3.960 -0.015 0.000 0.215 102 G HA3 -0.249 3.703 3.960 -0.015 0.000 0.215 102 G C 0.326 175.223 174.900 -0.005 0.000 1.023 102 G CA 0.051 45.148 45.100 -0.005 0.000 0.626 102 G HN 0.824 nan 8.290 nan 0.000 0.503 103 I N 1.913 122.477 120.570 -0.010 0.000 2.634 103 I HA 0.626 4.787 4.170 -0.015 0.000 0.284 103 I C 1.118 177.229 176.117 -0.010 0.000 1.124 103 I CA -1.163 60.130 61.300 -0.011 0.000 1.417 103 I CB 0.608 38.597 38.000 -0.019 0.000 1.396 103 I HN 0.456 nan 8.210 nan 0.000 0.571 104 L N 4.520 125.741 121.223 -0.002 0.000 2.499 104 L HA 0.779 5.110 4.340 -0.015 0.000 0.281 104 L C 0.292 177.152 176.870 -0.017 0.000 1.234 104 L CA 0.612 55.459 54.840 0.012 0.000 0.839 104 L CB -0.356 41.724 42.059 0.035 0.000 1.104 104 L HN 0.998 nan 8.230 nan 0.000 0.500 105 G N 1.612 110.414 108.800 0.004 0.000 2.519 105 G HA2 0.571 4.522 3.960 -0.015 0.000 0.292 105 G HA3 0.571 4.522 3.960 -0.015 0.000 0.292 105 G C -1.556 173.366 174.900 0.036 0.000 1.507 105 G CA -0.344 44.706 45.100 -0.084 0.000 0.806 105 G HN 1.211 nan 8.290 nan 0.000 0.523 106 F N -1.005 118.924 119.950 -0.035 0.000 2.686 106 F HA 0.784 5.302 4.527 -0.015 0.000 0.311 106 F C -1.440 174.330 175.800 -0.050 0.000 1.128 106 F CA -1.401 56.575 58.000 -0.040 0.000 0.946 106 F CB 1.378 40.359 39.000 -0.030 0.000 1.336 106 F HN 0.321 nan 8.300 nan 0.000 0.457 107 D N 1.963 122.494 120.400 0.219 0.000 2.175 107 D HA 0.516 5.147 4.640 -0.015 0.000 0.248 107 D C -1.124 175.329 176.300 0.255 0.000 1.047 107 D CA -0.018 54.050 54.000 0.113 0.000 0.883 107 D CB 2.227 43.034 40.800 0.012 0.000 1.180 107 D HN 0.752 nan 8.370 nan 0.000 0.438 108 L N 0.985 122.311 121.223 0.172 0.000 2.356 108 L HA 0.463 4.794 4.340 -0.015 0.000 0.277 108 L C -0.950 175.968 176.870 0.081 0.000 0.996 108 L CA -0.312 54.630 54.840 0.169 0.000 0.822 108 L CB 1.330 43.524 42.059 0.225 0.000 1.256 108 L HN 0.190 nan 8.230 nan 0.000 0.413 109 S N 3.610 119.332 115.700 0.037 0.000 2.596 109 S HA 0.741 5.202 4.470 -0.015 0.000 0.318 109 S C -0.060 174.525 174.600 -0.025 0.000 1.097 109 S CA -0.302 57.910 58.200 0.020 0.000 1.080 109 S CB 1.693 64.904 63.200 0.018 0.000 0.991 109 S HN 0.702 nan 8.310 nan 0.000 0.471 110 A N 2.703 125.531 122.820 0.012 0.000 3.045 110 A HA 0.695 5.007 4.320 -0.015 0.000 0.244 110 A C 0.880 178.524 177.584 0.100 0.000 0.917 110 A CA -0.030 52.006 52.037 -0.001 0.000 1.075 110 A CB -0.673 18.287 19.000 -0.067 0.000 1.202 110 A HN 1.420 nan 8.150 nan 0.000 0.486 111 G N -0.238 108.603 108.800 0.069 0.000 2.594 111 G HA2 -0.386 3.566 3.960 -0.015 0.000 0.297 111 G HA3 -0.386 3.566 3.960 -0.015 0.000 0.297 111 G C 1.263 176.231 174.900 0.113 0.000 1.273 111 G CA 0.379 45.529 45.100 0.083 0.000 0.974 111 G HN 0.979 nan 8.290 nan 0.000 0.552 112 C N 1.098 120.463 119.300 0.109 0.000 2.422 112 C HA 0.251 4.702 4.460 -0.015 0.000 0.279 112 C C 3.314 178.385 174.990 0.135 0.000 1.305 112 C CA 1.866 60.920 59.018 0.059 0.000 1.757 112 C CB -1.601 25.980 27.740 -0.265 0.000 1.962 112 C HN 1.223 nan 8.230 nan 0.000 0.499 113 A N 0.636 123.575 122.820 0.197 0.000 2.258 113 A HA 0.309 4.620 4.320 -0.015 0.000 0.206 113 A C 2.119 179.924 177.584 0.369 0.000 1.222 113 A CA 1.054 53.266 52.037 0.292 0.000 0.822 113 A CB -0.741 18.466 19.000 0.344 0.000 0.804 113 A HN 0.568 nan 8.150 nan 0.000 0.483 114 G N -0.247 108.739 108.800 0.310 0.000 2.440 114 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.218 114 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.218 114 G C 1.327 176.401 174.900 0.290 0.000 1.154 114 G CA 1.249 46.520 45.100 0.284 0.000 0.767 114 G HN 0.556 nan 8.290 nan 0.000 0.552 115 F N 2.288 122.332 119.950 0.157 0.000 2.102 115 F HA 0.030 4.548 4.527 -0.015 0.000 0.298 115 F C 2.623 178.488 175.800 0.109 0.000 1.105 115 F CA 1.800 59.869 58.000 0.115 0.000 1.239 115 F CB -0.530 38.527 39.000 0.094 0.000 0.991 115 F HN 0.117 nan 8.300 nan 0.000 0.474 116 G N -1.287 107.581 108.800 0.114 0.000 2.422 116 G HA2 -0.310 3.642 3.960 -0.015 0.000 0.218 116 G HA3 -0.310 3.642 3.960 -0.015 0.000 0.218 116 G C 1.433 176.266 174.900 -0.112 0.000 1.146 116 G CA 1.043 46.116 45.100 -0.045 0.000 0.769 116 G HN 0.441 nan 8.290 nan 0.000 0.547 117 Y N 1.173 121.473 120.300 0.000 0.000 2.200 117 Y HA 0.064 4.605 4.550 -0.014 0.000 0.290 117 Y C 3.120 179.000 175.900 -0.033 0.000 1.137 117 Y CA 0.887 58.986 58.100 -0.000 0.000 1.163 117 Y CB -0.383 38.095 38.460 0.031 0.000 0.988 117 Y HN 0.261 nan 8.280 nan 0.000 0.518 118 A N -0.393 122.476 122.820 0.082 0.000 1.930 118 A HA -0.127 4.184 4.320 -0.015 0.000 0.217 118 A C 2.284 179.773 177.584 -0.158 0.000 1.175 118 A CA 1.221 53.243 52.037 -0.025 0.000 0.627 118 A CB -0.904 18.060 19.000 -0.059 0.000 0.815 118 A HN 0.492 nan 8.150 nan 0.000 0.443 119 L N -0.745 120.275 121.223 -0.338 0.000 2.056 119 L HA -0.084 4.248 4.340 -0.015 0.000 0.207 119 L C 2.632 179.414 176.870 -0.146 0.000 1.078 119 L CA 1.460 56.091 54.840 -0.349 0.000 0.749 119 L CB -0.845 40.890 42.059 -0.540 0.000 0.901 119 L HN 0.472 nan 8.230 nan 0.000 0.433 120 G N -0.548 108.195 108.800 -0.095 0.000 2.491 120 G HA2 -0.352 3.599 3.960 -0.015 0.000 0.218 120 G HA3 -0.352 3.599 3.960 -0.015 0.000 0.218 120 G C 1.677 176.589 174.900 0.019 0.000 1.180 120 G CA 0.957 46.043 45.100 -0.024 0.000 0.774 120 G HN 0.547 nan 8.290 nan 0.000 0.562 121 A N 1.155 124.011 122.820 0.060 0.000 1.917 121 A HA 0.112 4.424 4.320 -0.015 0.000 0.219 121 A C 2.842 180.467 177.584 0.069 0.000 1.182 121 A CA 2.754 54.854 52.037 0.106 0.000 0.633 121 A CB -0.911 18.215 19.000 0.209 0.000 0.819 121 A HN 0.944 nan 8.150 nan 0.000 0.448 122 A N -0.360 122.464 122.820 0.007 0.000 1.873 122 A HA 0.185 4.496 4.320 -0.015 0.000 0.215 122 A C 2.550 180.130 177.584 -0.007 0.000 1.186 122 A CA 2.161 54.185 52.037 -0.021 0.000 0.616 122 A CB -1.130 17.828 19.000 -0.070 0.000 0.823 122 A HN 1.139 nan 8.150 nan 0.000 0.442 123 A N 0.251 123.064 122.820 -0.012 0.000 1.883 123 A HA -0.240 4.071 4.320 -0.015 0.000 0.217 123 A C 1.785 179.376 177.584 0.012 0.000 1.186 123 A CA 2.037 54.073 52.037 -0.001 0.000 0.624 123 A CB -0.742 18.256 19.000 -0.004 0.000 0.822 123 A HN 0.478 nan 8.150 nan 0.000 0.444 124 D N -0.772 119.641 120.400 0.022 0.000 2.104 124 D HA -0.196 4.436 4.640 -0.015 0.000 0.194 124 D C 1.915 178.234 176.300 0.032 0.000 0.994 124 D CA 1.676 55.694 54.000 0.030 0.000 0.830 124 D CB -0.394 40.431 40.800 0.041 0.000 0.959 124 D HN 0.530 nan 8.370 nan 0.000 0.452 125 M N -0.002 119.622 119.600 0.041 0.000 2.132 125 M HA -0.120 4.351 4.480 -0.015 0.000 0.263 125 M C 2.040 178.355 176.300 0.025 0.000 1.065 125 M CA 1.186 56.513 55.300 0.044 0.000 1.122 125 M CB 0.051 32.689 32.600 0.064 0.000 1.365 125 M HN -0.059 nan 8.290 nan 0.000 0.411 126 I N -0.387 120.192 120.570 0.015 0.000 2.252 126 I HA -0.281 3.881 4.170 -0.015 0.000 0.245 126 I C 2.368 178.490 176.117 0.008 0.000 1.102 126 I CA 1.158 62.463 61.300 0.008 0.000 1.385 126 I CB -0.415 37.586 38.000 0.002 0.000 1.064 126 I HN 0.254 nan 8.210 nan 0.000 0.414 127 R N 0.608 121.114 120.500 0.010 0.000 2.115 127 R HA -0.063 4.268 4.340 -0.015 0.000 0.230 127 R C 2.254 178.560 176.300 0.010 0.000 1.111 127 R CA 1.291 57.397 56.100 0.009 0.000 0.976 127 R CB -0.564 29.742 30.300 0.011 0.000 0.870 127 R HN 0.429 nan 8.270 nan 0.000 0.445 128 G N -0.590 108.218 108.800 0.014 0.000 2.650 128 G HA2 0.064 4.015 3.960 -0.015 0.000 0.214 128 G HA3 0.064 4.015 3.960 -0.015 0.000 0.214 128 G C 0.936 175.843 174.900 0.011 0.000 1.136 128 G CA 0.610 45.718 45.100 0.014 0.000 0.789 128 G HN 0.478 nan 8.290 nan 0.000 0.536 129 G N -1.231 107.575 108.800 0.010 0.000 2.176 129 G HA2 -0.144 3.807 3.960 -0.015 0.000 0.232 129 G HA3 -0.144 3.807 3.960 -0.015 0.000 0.232 129 G C 1.284 176.191 174.900 0.010 0.000 0.986 129 G CA 0.571 45.675 45.100 0.008 0.000 0.643 129 G HN 1.017 nan 8.290 nan 0.000 0.522 130 G N -0.139 108.671 108.800 0.016 0.000 2.484 130 G HA2 0.544 4.495 3.960 -0.015 0.000 0.218 130 G HA3 0.544 4.495 3.960 -0.015 0.000 0.218 130 G C 0.694 175.604 174.900 0.018 0.000 1.130 130 G CA 2.199 47.312 45.100 0.021 0.000 0.784 130 G HN 1.919 nan 8.290 nan 0.000 0.543 131 A N -2.265 120.562 122.820 0.012 0.000 2.610 131 A HA 0.773 5.084 4.320 -0.015 0.000 0.291 131 A C 0.378 177.963 177.584 0.001 0.000 1.086 131 A CA 0.387 52.427 52.037 0.004 0.000 0.677 131 A CB 0.585 19.585 19.000 -0.000 0.000 1.278 131 A HN 0.781 nan 8.150 nan 0.000 0.414 132 A N -0.461 122.357 122.820 -0.003 0.000 2.013 132 A HA 0.584 4.896 4.320 -0.015 0.000 0.204 132 A C 0.659 178.240 177.584 -0.005 0.000 1.262 132 A CA 1.508 53.543 52.037 -0.004 0.000 0.800 132 A CB 0.233 19.230 19.000 -0.004 0.000 0.909 132 A HN 1.096 nan 8.150 nan 0.000 0.472 133 T N 0.378 114.927 114.554 -0.008 0.000 3.071 133 T HA 0.610 4.951 4.350 -0.015 0.000 0.311 133 T C -0.799 173.892 174.700 -0.016 0.000 1.042 133 T CA -0.172 61.923 62.100 -0.009 0.000 1.028 133 T CB 1.378 70.243 68.868 -0.006 0.000 1.068 133 T HN 0.249 nan 8.240 nan 0.000 0.451 134 M N 2.537 122.125 119.600 -0.020 0.000 2.644 134 M HA 0.588 5.059 4.480 -0.015 0.000 0.304 134 M C -1.152 175.130 176.300 -0.031 0.000 1.215 134 M CA -0.944 54.335 55.300 -0.035 0.000 0.871 134 M CB 2.239 34.809 32.600 -0.051 0.000 1.740 134 M HN 0.319 nan 8.290 nan 0.000 0.464 135 L N 1.708 122.906 121.223 -0.042 0.000 2.289 135 L HA 0.598 4.930 4.340 -0.015 0.000 0.285 135 L C -1.069 175.771 176.870 -0.050 0.000 1.049 135 L CA -0.813 54.009 54.840 -0.030 0.000 0.804 135 L CB 1.545 43.586 42.059 -0.030 0.000 1.195 135 L HN 0.369 nan 8.230 nan 0.000 0.428 136 V N 4.559 124.466 119.914 -0.012 0.000 2.444 136 V HA 0.402 4.514 4.120 -0.015 0.000 0.294 136 V C -0.508 175.646 176.094 0.100 0.000 1.022 136 V CA -0.628 61.666 62.300 -0.011 0.000 0.850 136 V CB 2.176 33.957 31.823 -0.070 0.000 0.992 136 V HN 0.438 nan 8.190 nan 0.000 0.426 137 V N 5.018 124.978 119.914 0.077 0.000 2.447 137 V HA 0.811 4.922 4.120 -0.015 0.000 0.292 137 V C 0.449 176.617 176.094 0.123 0.000 1.021 137 V CA -0.045 62.318 62.300 0.105 0.000 0.850 137 V CB 1.574 33.418 31.823 0.035 0.000 1.005 137 V HN 0.932 nan 8.190 nan 0.000 0.426 138 G N 3.760 112.669 108.800 0.182 0.000 2.370 138 G HA2 0.536 4.487 3.960 -0.015 0.000 0.272 138 G HA3 0.536 4.487 3.960 -0.015 0.000 0.272 138 G C -0.243 174.691 174.900 0.058 0.000 1.208 138 G CA 0.103 45.286 45.100 0.137 0.000 0.856 138 G HN 0.965 nan 8.290 nan 0.000 0.500 139 T N 0.693 115.272 114.554 0.042 0.000 2.956 139 T HA 0.555 4.896 4.350 -0.015 0.000 0.312 139 T C -1.624 173.080 174.700 0.008 0.000 1.151 139 T CA -0.588 61.528 62.100 0.026 0.000 1.024 139 T CB 2.067 70.942 68.868 0.012 0.000 1.140 139 T HN 0.448 nan 8.240 nan 0.000 0.473 140 E N 2.228 122.436 120.200 0.014 0.000 2.287 140 E HA 0.355 4.696 4.350 -0.015 0.000 0.274 140 E C -1.303 175.302 176.600 0.008 0.000 0.896 140 E CA -0.472 55.924 56.400 -0.007 0.000 0.788 140 E CB 1.554 31.261 29.700 0.012 0.000 1.244 140 E HN 0.498 nan 8.360 nan 0.000 0.408 141 K N 5.192 125.582 120.400 -0.017 0.000 2.360 141 K HA 0.294 4.605 4.320 -0.015 0.000 0.235 141 K C 0.189 176.833 176.600 0.073 0.000 1.077 141 K CA -0.044 56.264 56.287 0.036 0.000 1.035 141 K CB 0.169 32.721 32.500 0.086 0.000 1.623 141 K HN 0.587 nan 8.250 nan 0.000 0.462 142 L N 1.167 122.396 121.223 0.011 0.000 2.375 142 L HA -0.100 4.231 4.340 -0.015 0.000 0.215 142 L C 2.159 178.991 176.870 -0.063 0.000 1.108 142 L CA 0.525 55.364 54.840 -0.001 0.000 0.830 142 L CB -0.032 42.010 42.059 -0.029 0.000 0.959 142 L HN 0.553 nan 8.230 nan 0.000 0.457 143 S N 0.709 116.256 115.700 -0.256 0.000 2.380 143 S HA -0.126 4.335 4.470 -0.015 0.000 0.229 143 S C -0.626 173.813 174.600 -0.268 0.000 1.043 143 S CA 1.180 59.019 58.200 -0.603 0.000 1.038 143 S CB -1.959 60.363 63.200 -1.464 0.000 0.872 143 S HN 0.279 nan 8.310 nan 0.000 0.456 144 P HA 0.133 nan 4.420 nan 0.000 0.245 144 P C 1.139 178.420 177.300 -0.033 0.000 1.212 144 P CA 1.027 64.079 63.100 -0.080 0.000 0.774 144 P CB -0.353 31.270 31.700 -0.130 0.000 0.999 145 T N -4.049 110.519 114.554 0.023 0.000 3.060 145 T HA 0.198 4.540 4.350 -0.015 0.000 0.249 145 T C 0.663 175.511 174.700 0.247 0.000 1.079 145 T CA -0.049 62.097 62.100 0.077 0.000 1.013 145 T CB -0.549 68.354 68.868 0.058 0.000 0.975 145 T HN -0.047 nan 8.240 nan 0.000 0.518 146 I N 2.735 123.424 120.570 0.198 0.000 2.371 146 I HA 0.287 4.448 4.170 -0.015 0.000 0.290 146 I C -0.202 175.924 176.117 0.015 0.000 1.028 146 I CA -0.740 60.648 61.300 0.147 0.000 1.345 146 I CB 0.959 39.027 38.000 0.115 0.000 1.407 146 I HN 0.052 nan 8.210 nan 0.000 0.501 147 D N 7.359 127.573 120.400 -0.311 0.000 2.339 147 D HA 0.113 4.744 4.640 -0.015 0.000 0.241 147 D C 0.957 177.064 176.300 -0.321 0.000 1.183 147 D CA -0.437 53.112 54.000 -0.751 0.000 0.859 147 D CB 1.058 41.286 40.800 -0.953 0.000 1.067 147 D HN 0.551 nan 8.370 nan 0.000 0.484 148 M N 2.471 121.875 119.600 -0.326 0.000 2.549 148 M HA -0.079 4.392 4.480 -0.015 0.000 0.260 148 M C 0.206 176.349 176.300 -0.261 0.000 1.076 148 M CA 1.131 56.273 55.300 -0.264 0.000 1.090 148 M CB -0.147 32.252 32.600 -0.336 0.000 1.418 148 M HN 0.286 nan 8.290 nan 0.000 0.486 149 Y N 0.122 120.381 120.300 -0.069 0.000 2.482 149 Y HA 0.184 4.725 4.550 -0.015 0.000 0.270 149 Y C 0.667 176.542 175.900 -0.042 0.000 1.152 149 Y CA -0.565 57.517 58.100 -0.030 0.000 1.292 149 Y CB 0.132 38.556 38.460 -0.061 0.000 1.070 149 Y HN 0.237 nan 8.280 nan 0.000 0.528 150 D N 1.604 122.026 120.400 0.037 0.000 2.359 150 D HA 0.084 4.716 4.640 -0.015 0.000 0.250 150 D C 1.383 177.691 176.300 0.014 0.000 1.264 150 D CA 0.206 54.207 54.000 0.002 0.000 0.911 150 D CB 0.784 41.557 40.800 -0.045 0.000 1.056 150 D HN 0.382 nan 8.370 nan 0.000 0.499 151 R N 2.812 123.287 120.500 -0.041 0.000 2.189 151 R HA 0.006 4.337 4.340 -0.015 0.000 0.218 151 R C 1.982 178.303 176.300 0.034 0.000 1.074 151 R CA 1.320 57.283 56.100 -0.228 0.000 0.991 151 R CB -0.960 29.053 30.300 -0.478 0.000 0.883 151 R HN 0.516 nan 8.270 nan 0.000 0.457 152 G N 0.654 109.471 108.800 0.028 0.000 2.494 152 G HA2 -0.141 3.810 3.960 -0.015 0.000 0.216 152 G HA3 -0.141 3.810 3.960 -0.015 0.000 0.216 152 G C 1.108 175.919 174.900 -0.149 0.000 1.140 152 G CA 0.990 46.130 45.100 0.066 0.000 0.801 152 G HN 0.721 nan 8.290 nan 0.000 0.536 153 N N -0.781 117.736 118.700 -0.305 0.000 2.036 153 N HA -0.070 4.662 4.740 -0.015 0.000 0.228 153 N C 1.683 176.881 175.510 -0.519 0.000 1.368 153 N CA 0.632 53.362 53.050 -0.534 0.000 0.846 153 N CB -0.999 37.404 38.487 -0.140 0.000 1.145 153 N HN 0.217 nan 8.380 nan 0.000 0.502 154 c N 0.261 118.689 118.600 -0.288 0.000 2.403 154 c HA 0.019 4.580 4.570 -0.015 0.000 0.277 154 c C 2.182 176.274 174.090 0.002 0.000 1.248 154 c CA 0.599 56.906 56.329 -0.038 0.000 1.762 154 c CB -2.091 40.491 42.510 0.120 0.000 2.014 154 c HN 0.409 nan 8.230 nan 0.000 0.486 155 F N 0.479 120.495 119.950 0.111 0.000 2.710 155 F HA 0.385 4.902 4.527 -0.015 0.000 0.298 155 F C 1.876 177.691 175.800 0.027 0.000 1.137 155 F CA -0.134 57.914 58.000 0.080 0.000 1.444 155 F CB -1.001 38.051 39.000 0.087 0.000 1.111 155 F HN 0.140 nan 8.300 nan 0.000 0.580 156 I N -0.387 119.976 120.570 -0.345 0.000 2.206 156 I HA -0.070 4.092 4.170 -0.015 0.000 0.239 156 I C 0.725 176.631 176.117 -0.351 0.000 1.078 156 I CA 0.752 61.797 61.300 -0.425 0.000 1.367 156 I CB -0.314 37.149 38.000 -0.894 0.000 1.078 156 I HN -0.053 nan 8.210 nan 0.000 0.413 157 F N 0.431 120.373 119.950 -0.013 0.000 2.378 157 F HA 0.593 5.111 4.527 -0.015 0.000 0.325 157 F C 0.418 176.281 175.800 0.104 0.000 1.097 157 F CA -0.540 57.459 58.000 -0.002 0.000 1.079 157 F CB 1.017 40.002 39.000 -0.024 0.000 1.240 157 F HN -0.014 nan 8.300 nan 0.000 0.519 158 A N 0.719 123.724 122.820 0.308 0.000 2.564 158 A HA 0.588 4.899 4.320 -0.015 0.000 0.291 158 A C -2.021 175.658 177.584 0.158 0.000 1.102 158 A CA -0.950 51.252 52.037 0.274 0.000 0.660 158 A CB 1.236 20.384 19.000 0.247 0.000 1.283 158 A HN 0.538 nan 8.150 nan 0.000 0.430 159 D N -0.558 119.940 120.400 0.164 0.000 2.228 159 D HA 0.751 5.382 4.640 -0.015 0.000 0.247 159 D C 0.228 176.585 176.300 0.094 0.000 0.995 159 D CA 0.829 54.892 54.000 0.104 0.000 0.903 159 D CB 1.804 42.663 40.800 0.099 0.000 1.205 159 D HN 1.331 nan 8.370 nan 0.000 0.459 160 G N -1.093 107.757 108.800 0.083 0.000 2.321 160 G HA2 0.616 4.567 3.960 -0.015 0.000 0.298 160 G HA3 0.616 4.567 3.960 -0.015 0.000 0.298 160 G C -2.016 172.941 174.900 0.095 0.000 1.385 160 G CA -0.231 44.914 45.100 0.075 0.000 0.856 160 G HN 0.637 nan 8.290 nan 0.000 0.584 161 A N -1.116 121.775 122.820 0.119 0.000 2.547 161 A HA 1.097 5.409 4.320 -0.015 0.000 0.297 161 A C -0.357 177.269 177.584 0.070 0.000 1.056 161 A CA 0.331 52.425 52.037 0.095 0.000 0.688 161 A CB 1.526 20.599 19.000 0.122 0.000 1.282 161 A HN 2.586 nan 8.150 nan 0.000 0.400 162 A N 0.490 123.323 122.820 0.022 0.000 2.488 162 A HA 0.924 5.236 4.320 -0.015 0.000 0.298 162 A C -0.380 177.218 177.584 0.023 0.000 1.044 162 A CA 0.138 52.177 52.037 0.004 0.000 0.693 162 A CB 1.274 20.235 19.000 -0.064 0.000 1.272 162 A HN 2.514 nan 8.150 nan 0.000 0.402 163 A N 0.926 123.775 122.820 0.047 0.000 2.356 163 A HA 0.860 5.171 4.320 -0.015 0.000 0.323 163 A C -0.204 177.439 177.584 0.098 0.000 1.119 163 A CA -0.166 51.921 52.037 0.083 0.000 0.790 163 A CB 1.283 20.314 19.000 0.052 0.000 1.273 163 A HN 2.188 nan 8.150 nan 0.000 0.452 164 V N -0.323 119.679 119.914 0.147 0.000 2.680 164 V HA 0.769 4.880 4.120 -0.015 0.000 0.309 164 V C -0.348 175.790 176.094 0.073 0.000 1.052 164 V CA -0.832 61.543 62.300 0.125 0.000 0.908 164 V CB 1.290 33.232 31.823 0.198 0.000 1.001 164 V HN 0.608 nan 8.190 nan 0.000 0.431 165 V N 4.500 124.444 119.914 0.051 0.000 2.406 165 V HA 0.401 4.512 4.120 -0.015 0.000 0.272 165 V C 0.092 176.203 176.094 0.028 0.000 1.043 165 V CA -0.201 62.116 62.300 0.029 0.000 0.915 165 V CB 1.318 33.155 31.823 0.023 0.000 0.988 165 V HN 0.766 nan 8.190 nan 0.000 0.466 166 V N 4.815 124.736 119.914 0.013 0.000 2.384 166 V HA 0.947 5.058 4.120 -0.015 0.000 0.287 166 V C 0.571 176.667 176.094 0.003 0.000 1.020 166 V CA 0.060 62.364 62.300 0.008 0.000 0.850 166 V CB 1.097 32.913 31.823 -0.011 0.000 0.987 166 V HN 1.017 nan 8.190 nan 0.000 0.436 167 G N 2.915 111.720 108.800 0.008 0.000 2.663 167 G HA2 0.521 4.473 3.960 -0.015 0.000 0.299 167 G HA3 0.521 4.473 3.960 -0.015 0.000 0.299 167 G C -1.292 173.612 174.900 0.006 0.000 1.372 167 G CA -0.653 44.449 45.100 0.005 0.000 0.781 167 G HN 0.617 nan 8.290 nan 0.000 0.491 168 E N -0.141 120.060 120.200 0.001 0.000 2.384 168 E HA 0.440 4.782 4.350 -0.015 0.000 0.266 168 E C 0.189 176.788 176.600 -0.002 0.000 1.012 168 E CA 0.073 56.470 56.400 -0.004 0.000 0.901 168 E CB 0.492 30.184 29.700 -0.013 0.000 0.967 168 E HN 0.589 nan 8.360 nan 0.000 0.435 169 T N 1.152 115.704 114.554 -0.003 0.000 2.916 169 T HA 0.370 4.711 4.350 -0.015 0.000 0.292 169 T C -2.073 172.603 174.700 -0.039 0.000 1.064 169 T CA -1.734 60.370 62.100 0.006 0.000 1.011 169 T CB 1.458 70.352 68.868 0.044 0.000 1.152 169 T HN 0.197 nan 8.240 nan 0.000 0.510 170 P HA 0.078 nan 4.420 nan 0.000 0.215 170 P C -0.345 176.658 177.300 -0.495 0.000 1.157 170 P CA 1.151 64.106 63.100 -0.241 0.000 0.874 170 P CB -0.021 31.623 31.700 -0.094 0.000 0.790 171 F N -3.071 116.885 119.950 0.009 0.000 2.611 171 F HA 0.437 4.955 4.527 -0.014 0.000 0.324 171 F C 0.559 176.366 175.800 0.011 0.000 1.061 171 F CA -1.391 56.615 58.000 0.009 0.000 0.954 171 F CB 0.441 39.446 39.000 0.009 0.000 1.301 171 F HN -0.446 nan 8.300 nan 0.000 0.482 172 Q N 0.785 120.711 119.800 0.210 0.000 2.269 172 Q HA 0.273 4.605 4.340 -0.015 0.000 0.300 172 Q C 0.586 176.651 176.000 0.109 0.000 1.070 172 Q CA 0.793 56.666 55.803 0.118 0.000 0.957 172 Q CB 0.897 29.692 28.738 0.096 0.000 1.131 172 Q HN 0.804 nan 8.270 nan 0.000 0.377 173 G N 4.083 112.930 108.800 0.078 0.000 2.944 173 G HA2 0.226 4.177 3.960 -0.015 0.000 0.223 173 G HA3 0.226 4.177 3.960 -0.015 0.000 0.223 173 G C -0.294 174.639 174.900 0.055 0.000 1.071 173 G CA -0.133 45.009 45.100 0.069 0.000 0.806 173 G HN 0.528 nan 8.290 nan 0.000 0.538 174 I N 1.890 122.488 120.570 0.046 0.000 2.468 174 I HA 0.410 4.571 4.170 -0.015 0.000 0.285 174 I C 0.751 176.888 176.117 0.034 0.000 1.039 174 I CA -1.332 59.990 61.300 0.037 0.000 1.074 174 I CB 0.725 38.738 38.000 0.023 0.000 1.228 174 I HN -0.011 nan 8.210 nan 0.000 0.436 175 G N 6.714 115.535 108.800 0.035 0.000 2.651 175 G HA2 0.498 4.449 3.960 -0.015 0.000 0.260 175 G HA3 0.498 4.449 3.960 -0.015 0.000 0.260 175 G C -2.612 172.302 174.900 0.024 0.000 1.216 175 G CA -0.795 44.323 45.100 0.030 0.000 0.913 175 G HN 0.331 nan 8.290 nan 0.000 0.535 176 P HA 0.157 nan 4.420 nan 0.000 0.268 176 P C 0.057 177.366 177.300 0.016 0.000 1.208 176 P CA 0.123 63.234 63.100 0.019 0.000 0.777 176 P CB 0.439 32.151 31.700 0.020 0.000 0.875 177 T N 1.523 116.083 114.554 0.009 0.000 2.794 177 T HA 0.280 4.622 4.350 -0.015 0.000 0.296 177 T C -0.016 174.686 174.700 0.002 0.000 0.949 177 T CA -0.246 61.850 62.100 -0.008 0.000 1.101 177 T CB 0.228 69.083 68.868 -0.023 0.000 0.905 177 T HN 0.023 nan 8.240 nan 0.000 0.516 178 V N 3.029 122.949 119.914 0.009 0.000 2.357 178 V HA 0.797 4.909 4.120 -0.015 0.000 0.284 178 V C 0.138 176.262 176.094 0.050 0.000 1.018 178 V CA -0.456 61.877 62.300 0.054 0.000 0.841 178 V CB 0.858 32.730 31.823 0.082 0.000 0.991 178 V HN 1.141 nan 8.190 nan 0.000 0.437 179 A N 3.729 126.555 122.820 0.011 0.000 2.583 179 A HA 1.075 5.386 4.320 -0.015 0.000 0.289 179 A C -0.168 177.213 177.584 -0.338 0.000 1.151 179 A CA -0.105 51.792 52.037 -0.234 0.000 0.695 179 A CB 2.074 20.810 19.000 -0.441 0.000 1.290 179 A HN 1.600 nan 8.150 nan 0.000 0.419 180 G N -1.182 107.149 108.800 -0.782 0.000 2.315 180 G HA2 0.705 4.656 3.960 -0.015 0.000 0.294 180 G HA3 0.705 4.656 3.960 -0.015 0.000 0.294 180 G C -0.726 173.839 174.900 -0.558 0.000 1.300 180 G CA 0.591 45.333 45.100 -0.597 0.000 0.843 180 G HN 2.224 nan 8.290 nan 0.000 0.527 181 S N -1.261 114.396 115.700 -0.073 0.000 2.656 181 S HA 0.753 5.214 4.470 -0.015 0.000 0.273 181 S C -2.077 172.661 174.600 0.231 0.000 1.168 181 S CA -0.560 57.700 58.200 0.101 0.000 0.817 181 S CB 2.675 65.898 63.200 0.038 0.000 1.146 181 S HN 0.826 nan 8.310 nan 0.000 0.475 182 D N -0.177 120.296 120.400 0.122 0.000 2.405 182 D HA 0.422 5.053 4.640 -0.015 0.000 0.264 182 D C 1.094 177.364 176.300 -0.050 0.000 1.240 182 D CA -0.198 53.832 54.000 0.051 0.000 0.893 182 D CB 0.573 41.383 40.800 0.016 0.000 1.198 182 D HN 0.751 nan 8.370 nan 0.000 0.514 183 G N 1.440 110.232 108.800 -0.013 0.000 2.498 183 G HA2 -0.200 3.751 3.960 -0.015 0.000 0.219 183 G HA3 -0.200 3.751 3.960 -0.015 0.000 0.219 183 G C 1.119 175.995 174.900 -0.040 0.000 1.119 183 G CA 0.292 45.373 45.100 -0.031 0.000 0.766 183 G HN 0.457 nan 8.290 nan 0.000 0.552 184 E N -0.209 119.971 120.200 -0.032 0.000 2.418 184 E HA -0.012 4.330 4.350 -0.015 0.000 0.197 184 E C 1.390 177.956 176.600 -0.058 0.000 1.026 184 E CA 0.293 56.673 56.400 -0.033 0.000 0.862 184 E CB 0.112 29.804 29.700 -0.014 0.000 0.799 184 E HN 0.517 nan 8.360 nan 0.000 0.518 185 Q N -0.714 119.027 119.800 -0.099 0.000 2.206 185 Q HA 0.276 4.607 4.340 -0.015 0.000 0.265 185 Q C 1.075 176.994 176.000 -0.136 0.000 0.866 185 Q CA -0.238 55.484 55.803 -0.134 0.000 1.073 185 Q CB 1.209 29.811 28.738 -0.226 0.000 1.165 185 Q HN 0.124 nan 8.270 nan 0.000 0.465 186 A N 1.681 124.445 122.820 -0.093 0.000 2.024 186 A HA -0.219 4.092 4.320 -0.015 0.000 0.220 186 A C 1.715 179.263 177.584 -0.060 0.000 1.164 186 A CA 1.685 53.677 52.037 -0.075 0.000 0.643 186 A CB -0.180 18.788 19.000 -0.053 0.000 0.806 186 A HN 0.507 nan 8.150 nan 0.000 0.451 187 D N 0.546 120.915 120.400 -0.053 0.000 2.263 187 D HA -0.064 4.567 4.640 -0.015 0.000 0.208 187 D C 1.820 178.103 176.300 -0.027 0.000 0.971 187 D CA 1.107 55.086 54.000 -0.036 0.000 0.867 187 D CB -0.373 40.408 40.800 -0.031 0.000 0.929 187 D HN 0.459 nan 8.370 nan 0.000 0.492 188 A N 0.892 123.684 122.820 -0.046 0.000 1.933 188 A HA 0.043 4.355 4.320 -0.015 0.000 0.218 188 A C 1.427 179.025 177.584 0.022 0.000 1.175 188 A CA 0.714 52.732 52.037 -0.031 0.000 0.628 188 A CB -0.186 18.759 19.000 -0.092 0.000 0.814 188 A HN 0.278 nan 8.150 nan 0.000 0.444 189 I N -0.670 119.917 120.570 0.027 0.000 2.534 189 I HA 0.464 4.625 4.170 -0.015 0.000 0.288 189 I C -0.522 175.618 176.117 0.038 0.000 1.077 189 I CA -0.731 60.623 61.300 0.091 0.000 1.051 189 I CB 2.082 40.189 38.000 0.178 0.000 1.234 189 I HN 0.466 nan 8.210 nan 0.000 0.425 190 R N 4.100 124.615 120.500 0.025 0.000 2.690 190 R HA 0.373 4.704 4.340 -0.015 0.000 0.269 190 R C -1.637 174.632 176.300 -0.051 0.000 1.037 190 R CA -1.003 55.084 56.100 -0.022 0.000 0.877 190 R CB 1.649 31.932 30.300 -0.029 0.000 1.255 190 R HN 0.594 nan 8.270 nan 0.000 0.467 191 Q N 1.565 121.304 119.800 -0.101 0.000 2.296 191 Q HA 0.032 4.363 4.340 -0.015 0.000 0.262 191 Q C 0.034 175.933 176.000 -0.169 0.000 0.981 191 Q CA 0.037 55.730 55.803 -0.182 0.000 0.905 191 Q CB 1.050 29.613 28.738 -0.291 0.000 1.186 191 Q HN 0.713 nan 8.270 nan 0.000 0.399 192 D N 4.381 124.690 120.400 -0.151 0.000 2.234 192 D HA -0.045 4.586 4.640 -0.015 0.000 0.205 192 D C 0.263 176.485 176.300 -0.130 0.000 0.962 192 D CA 0.843 54.783 54.000 -0.101 0.000 0.855 192 D CB 0.142 40.919 40.800 -0.037 0.000 0.951 192 D HN 0.478 nan 8.370 nan 0.000 0.500 193 I N 1.713 122.151 120.570 -0.221 0.000 2.418 193 I HA 0.177 4.339 4.170 -0.015 0.000 0.287 193 I C -0.609 175.322 176.117 -0.310 0.000 1.008 193 I CA -1.316 59.866 61.300 -0.198 0.000 1.104 193 I CB 1.794 39.707 38.000 -0.146 0.000 1.264 193 I HN -0.132 nan 8.210 nan 0.000 0.438 194 D N 3.683 123.971 120.400 -0.187 0.000 2.400 194 D HA -0.055 4.576 4.640 -0.015 0.000 0.238 194 D C 0.601 176.855 176.300 -0.076 0.000 1.157 194 D CA -0.050 53.842 54.000 -0.179 0.000 0.889 194 D CB 0.810 41.582 40.800 -0.048 0.000 1.199 194 D HN 0.488 nan 8.370 nan 0.000 0.436 195 W N 0.899 122.232 121.300 0.054 0.000 2.374 195 W HA -0.082 4.569 4.660 -0.014 0.000 0.288 195 W C 1.801 178.407 176.519 0.144 0.000 1.218 195 W CA -0.420 56.991 57.345 0.111 0.000 1.245 195 W CB -0.090 29.413 29.460 0.072 0.000 1.126 195 W HN 0.412 nan 8.180 nan 0.000 0.545 196 I N -0.147 120.600 120.570 0.296 0.000 2.333 196 I HA -0.191 3.970 4.170 -0.015 0.000 0.246 196 I C 2.193 178.385 176.117 0.125 0.000 1.106 196 I CA 1.455 62.861 61.300 0.176 0.000 1.411 196 I CB -1.689 36.380 38.000 0.115 0.000 1.082 196 I HN -0.078 nan 8.210 nan 0.000 0.420 197 T N 1.612 116.233 114.554 0.112 0.000 2.665 197 T HA -0.247 4.095 4.350 -0.015 0.000 0.268 197 T C 1.764 176.534 174.700 0.116 0.000 1.035 197 T CA 1.688 63.838 62.100 0.083 0.000 1.151 197 T CB -0.572 68.331 68.868 0.059 0.000 0.862 197 T HN 0.250 nan 8.240 nan 0.000 0.438 198 F N 2.329 122.294 119.950 0.025 0.000 2.102 198 F HA -0.010 4.508 4.527 -0.014 0.000 0.298 198 F C 2.428 178.266 175.800 0.062 0.000 1.105 198 F CA 0.925 58.949 58.000 0.039 0.000 1.239 198 F CB -0.819 38.221 39.000 0.065 0.000 0.991 198 F HN 0.147 nan 8.300 nan 0.000 0.474 199 A N -0.387 122.398 122.820 -0.057 0.000 2.076 199 A HA -0.227 4.084 4.320 -0.015 0.000 0.220 199 A C 2.044 179.509 177.584 -0.199 0.000 1.160 199 A CA 1.789 53.713 52.037 -0.187 0.000 0.653 199 A CB -0.765 18.235 19.000 -0.001 0.000 0.801 199 A HN 0.628 nan 8.150 nan 0.000 0.455 200 Q N -1.816 117.908 119.800 -0.127 0.000 2.389 200 Q HA 0.039 4.370 4.340 -0.015 0.000 0.204 200 Q C 1.431 177.360 176.000 -0.119 0.000 0.944 200 Q CA 1.040 56.786 55.803 -0.095 0.000 0.908 200 Q CB 0.153 28.867 28.738 -0.040 0.000 1.002 200 Q HN 0.751 nan 8.270 nan 0.000 0.493 201 N N -0.640 117.951 118.700 -0.182 0.000 2.778 201 N HA 0.153 4.885 4.740 -0.015 0.000 0.213 201 N C -1.100 174.249 175.510 -0.269 0.000 1.647 201 N CA -0.047 52.911 53.050 -0.153 0.000 1.354 201 N CB 0.614 39.067 38.487 -0.057 0.000 0.851 201 N HN -0.007 nan 8.380 nan 0.000 0.840 202 R N -0.340 120.151 120.500 -0.015 0.000 2.867 202 R HA 0.722 5.053 4.340 -0.015 0.000 0.268 202 R C -2.827 173.077 176.300 -0.660 0.000 1.014 202 R CA -1.680 54.146 56.100 -0.457 0.000 0.946 202 R CB 0.973 30.924 30.300 -0.582 0.000 1.208 202 R HN 0.104 nan 8.270 nan 0.000 0.477 203 P HA 0.182 nan 4.420 nan 0.000 0.271 203 P C -1.320 175.479 177.300 -0.836 0.000 1.216 203 P CA 0.030 62.663 63.100 -0.779 0.000 0.771 203 P CB 0.279 31.318 31.700 -1.101 0.000 0.864 204 F N 0.115 119.917 119.950 -0.247 0.000 2.629 204 F HA 0.358 4.876 4.527 -0.015 0.000 0.316 204 F C -0.012 175.707 175.800 -0.134 0.000 1.081 204 F CA -1.196 56.711 58.000 -0.155 0.000 0.954 204 F CB 1.218 40.171 39.000 -0.078 0.000 1.337 204 F HN -0.023 nan 8.300 nan 0.000 0.474 205 V N 4.177 124.177 119.914 0.144 0.000 2.521 205 V HA 0.381 4.492 4.120 -0.015 0.000 0.286 205 V C -0.541 175.616 176.094 0.105 0.000 1.034 205 V CA -0.122 62.209 62.300 0.051 0.000 1.045 205 V CB 0.078 31.869 31.823 -0.053 0.000 0.974 205 V HN 0.522 nan 8.190 nan 0.000 0.480 206 R N 6.057 126.604 120.500 0.079 0.000 2.637 206 R HA 0.671 5.003 4.340 -0.015 0.000 0.291 206 R C -1.002 175.366 176.300 0.113 0.000 0.963 206 R CA -0.718 55.433 56.100 0.084 0.000 0.901 206 R CB 1.723 32.053 30.300 0.050 0.000 1.160 206 R HN 0.806 nan 8.270 nan 0.000 0.457 207 L N 0.930 122.223 121.223 0.117 0.000 2.505 207 L HA 0.390 4.721 4.340 -0.015 0.000 0.266 207 L C -0.802 176.126 176.870 0.097 0.000 0.954 207 L CA -0.491 54.436 54.840 0.144 0.000 0.852 207 L CB 2.103 44.303 42.059 0.236 0.000 1.282 207 L HN 0.407 nan 8.230 nan 0.000 0.403 208 E N 4.219 124.467 120.200 0.080 0.000 1.936 208 E HA 0.206 4.547 4.350 -0.015 0.000 0.267 208 E C 0.813 177.462 176.600 0.081 0.000 1.076 208 E CA 0.190 56.627 56.400 0.062 0.000 0.870 208 E CB 1.505 31.227 29.700 0.036 0.000 1.093 208 E HN 0.894 nan 8.360 nan 0.000 0.411 209 G N 4.139 112.997 108.800 0.096 0.000 2.459 209 G HA2 -0.211 3.740 3.960 -0.015 0.000 0.217 209 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.217 209 G C -0.831 174.154 174.900 0.142 0.000 1.183 209 G CA 0.416 45.594 45.100 0.131 0.000 0.776 209 G HN 0.385 nan 8.290 nan 0.000 0.552 210 P HA -0.118 nan 4.420 nan 0.000 0.215 210 P C 2.270 179.645 177.300 0.125 0.000 1.157 210 P CA 2.179 65.327 63.100 0.080 0.000 0.874 210 P CB -0.233 31.484 31.700 0.028 0.000 0.790 211 A N -0.769 122.106 122.820 0.092 0.000 1.917 211 A HA -0.196 4.116 4.320 -0.015 0.000 0.219 211 A C 2.336 180.004 177.584 0.141 0.000 1.182 211 A CA 2.222 54.311 52.037 0.088 0.000 0.633 211 A CB -1.729 17.293 19.000 0.037 0.000 0.819 211 A HN 0.071 nan 8.150 nan 0.000 0.448 212 V N -1.697 118.297 119.914 0.134 0.000 2.379 212 V HA -0.177 3.934 4.120 -0.015 0.000 0.245 212 V C 2.230 178.438 176.094 0.191 0.000 1.044 212 V CA 1.817 64.201 62.300 0.140 0.000 1.036 212 V CB -0.963 30.863 31.823 0.006 0.000 0.664 212 V HN 0.597 nan 8.190 nan 0.000 0.453 213 F N 1.192 121.168 119.950 0.043 0.000 2.069 213 F HA -0.198 4.320 4.527 -0.015 0.000 0.298 213 F C 2.727 178.551 175.800 0.040 0.000 1.113 213 F CA 1.848 59.865 58.000 0.029 0.000 1.214 213 F CB -0.167 38.853 39.000 0.034 0.000 0.978 213 F HN -0.070 nan 8.300 nan 0.000 0.474 214 R N -1.055 119.663 120.500 0.363 0.000 2.103 214 R HA -0.266 4.065 4.340 -0.015 0.000 0.242 214 R C 2.063 178.479 176.300 0.194 0.000 1.142 214 R CA 2.082 58.331 56.100 0.247 0.000 0.960 214 R CB -1.050 29.350 30.300 0.166 0.000 0.858 214 R HN 0.570 nan 8.270 nan 0.000 0.439 215 W N 0.959 122.267 121.300 0.013 0.000 2.407 215 W HA -0.034 4.619 4.660 -0.011 0.000 0.305 215 W C 2.241 178.739 176.519 -0.035 0.000 1.196 215 W CA 1.321 58.680 57.345 0.023 0.000 1.311 215 W CB -0.344 29.124 29.460 0.014 0.000 1.135 215 W HN 0.055 nan 8.180 nan 0.000 0.514 216 A N 0.991 123.671 122.820 -0.233 0.000 1.908 216 A HA -0.091 4.221 4.320 -0.015 0.000 0.218 216 A C 2.111 179.322 177.584 -0.623 0.000 1.181 216 A CA 2.693 54.287 52.037 -0.738 0.000 0.627 216 A CB -1.556 16.940 19.000 -0.841 0.000 0.818 216 A HN 0.449 nan 8.150 nan 0.000 0.445 217 A N -1.561 121.010 122.820 -0.416 0.000 1.930 217 A HA 0.011 4.322 4.320 -0.015 0.000 0.217 217 A C 2.034 179.505 177.584 -0.189 0.000 1.175 217 A CA 1.524 53.378 52.037 -0.306 0.000 0.627 217 A CB -0.621 18.252 19.000 -0.212 0.000 0.815 217 A HN 0.715 nan 8.150 nan 0.000 0.443 218 F N -0.404 119.381 119.950 -0.274 0.000 2.206 218 F HA 0.045 4.565 4.527 -0.012 0.000 0.298 218 F C 2.050 177.659 175.800 -0.318 0.000 1.090 218 F CA 1.804 59.669 58.000 -0.225 0.000 1.323 218 F CB 0.188 39.105 39.000 -0.140 0.000 1.028 218 F HN -0.000 nan 8.300 nan 0.000 0.492 219 K N -0.666 119.425 120.400 -0.516 0.000 2.350 219 K HA 0.134 4.445 4.320 -0.015 0.000 0.196 219 K C 1.835 178.028 176.600 -0.679 0.000 1.084 219 K CA 0.372 56.249 56.287 -0.683 0.000 0.967 219 K CB 0.086 32.077 32.500 -0.847 0.000 0.950 219 K HN 0.211 nan 8.250 nan 0.000 0.512 220 M N 0.104 119.309 119.600 -0.659 0.000 2.394 220 M HA 0.005 4.476 4.480 -0.015 0.000 0.264 220 M C 2.008 178.094 176.300 -0.356 0.000 1.073 220 M CA 0.895 55.875 55.300 -0.534 0.000 1.111 220 M CB -1.239 31.048 32.600 -0.523 0.000 1.401 220 M HN 0.096 nan 8.290 nan 0.000 0.448 221 G N 0.551 109.143 108.800 -0.347 0.000 2.421 221 G HA2 -0.229 3.723 3.960 -0.015 0.000 0.216 221 G HA3 -0.229 3.723 3.960 -0.015 0.000 0.216 221 G C 1.226 175.968 174.900 -0.263 0.000 1.171 221 G CA 0.926 45.859 45.100 -0.277 0.000 0.775 221 G HN 0.329 nan 8.290 nan 0.000 0.543 222 D N 0.129 120.339 120.400 -0.315 0.000 2.097 222 D HA -0.090 4.541 4.640 -0.015 0.000 0.195 222 D C 2.812 178.977 176.300 -0.225 0.000 0.989 222 D CA 0.761 54.602 54.000 -0.265 0.000 0.827 222 D CB -0.562 40.054 40.800 -0.306 0.000 0.966 222 D HN 0.165 nan 8.370 nan 0.000 0.456 223 V N 0.954 120.687 119.914 -0.302 0.000 2.282 223 V HA -0.226 3.885 4.120 -0.015 0.000 0.249 223 V C 2.533 178.555 176.094 -0.120 0.000 1.057 223 V CA 2.173 64.319 62.300 -0.256 0.000 1.032 223 V CB -1.094 30.450 31.823 -0.465 0.000 0.645 223 V HN 0.271 nan 8.190 nan 0.000 0.447 224 G N -0.712 108.014 108.800 -0.123 0.000 2.440 224 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.218 224 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.218 224 G C 1.760 176.614 174.900 -0.077 0.000 1.154 224 G CA 0.781 45.841 45.100 -0.067 0.000 0.767 224 G HN 0.422 nan 8.290 nan 0.000 0.552 225 R N -0.167 120.267 120.500 -0.110 0.000 2.096 225 R HA 0.044 4.375 4.340 -0.015 0.000 0.235 225 R C 2.844 179.108 176.300 -0.061 0.000 1.127 225 R CA 0.878 56.922 56.100 -0.093 0.000 0.968 225 R CB -0.185 30.049 30.300 -0.109 0.000 0.861 225 R HN 0.278 nan 8.270 nan 0.000 0.440 226 R N -0.072 120.394 120.500 -0.056 0.000 2.075 226 R HA -0.050 4.282 4.340 -0.015 0.000 0.232 226 R C 2.278 178.575 176.300 -0.004 0.000 1.126 226 R CA 1.285 57.371 56.100 -0.024 0.000 0.963 226 R CB -0.292 30.002 30.300 -0.010 0.000 0.858 226 R HN 0.182 nan 8.270 nan 0.000 0.435 227 A N 1.092 123.914 122.820 0.003 0.000 1.933 227 A HA -0.157 4.154 4.320 -0.015 0.000 0.218 227 A C 2.167 179.758 177.584 0.011 0.000 1.175 227 A CA 1.351 53.400 52.037 0.019 0.000 0.628 227 A CB -0.345 18.678 19.000 0.039 0.000 0.814 227 A HN 0.181 nan 8.150 nan 0.000 0.444 228 M N -0.755 118.842 119.600 -0.005 0.000 2.156 228 M HA -0.099 4.373 4.480 -0.015 0.000 0.264 228 M C 1.572 177.865 176.300 -0.011 0.000 1.067 228 M CA 1.405 56.699 55.300 -0.010 0.000 1.131 228 M CB -0.586 31.996 32.600 -0.030 0.000 1.368 228 M HN 0.252 nan 8.290 nan 0.000 0.416 229 D N 1.128 121.518 120.400 -0.017 0.000 2.116 229 D HA -0.152 4.479 4.640 -0.015 0.000 0.193 229 D C 2.032 178.330 176.300 -0.003 0.000 0.998 229 D CA 1.893 55.885 54.000 -0.013 0.000 0.836 229 D CB -0.332 40.457 40.800 -0.018 0.000 0.951 229 D HN 0.349 nan 8.370 nan 0.000 0.449 230 A N 0.799 123.621 122.820 0.003 0.000 1.933 230 A HA -0.048 4.264 4.320 -0.015 0.000 0.218 230 A C 2.234 179.826 177.584 0.013 0.000 1.175 230 A CA 2.229 54.272 52.037 0.010 0.000 0.628 230 A CB -0.597 18.413 19.000 0.016 0.000 0.814 230 A HN 0.253 nan 8.150 nan 0.000 0.444 231 A N -1.942 120.886 122.820 0.013 0.000 2.167 231 A HA 0.395 4.706 4.320 -0.015 0.000 0.214 231 A C 1.798 179.388 177.584 0.012 0.000 1.151 231 A CA 1.280 53.327 52.037 0.016 0.000 0.735 231 A CB -0.867 18.145 19.000 0.020 0.000 0.802 231 A HN 1.961 nan 8.150 nan 0.000 0.467 232 G N -1.005 107.798 108.800 0.005 0.000 2.149 232 G HA2 -0.038 3.913 3.960 -0.015 0.000 0.235 232 G HA3 -0.038 3.913 3.960 -0.015 0.000 0.235 232 G C 0.207 175.105 174.900 -0.004 0.000 1.018 232 G CA 0.580 45.681 45.100 0.001 0.000 0.728 232 G HN 1.815 nan 8.290 nan 0.000 0.508 233 V N -3.267 116.643 119.914 -0.007 0.000 2.815 233 V HA 0.930 5.041 4.120 -0.015 0.000 0.314 233 V C 0.292 176.373 176.094 -0.022 0.000 1.064 233 V CA -1.725 60.568 62.300 -0.012 0.000 0.952 233 V CB 1.629 33.448 31.823 -0.007 0.000 1.020 233 V HN 0.378 nan 8.190 nan 0.000 0.439 234 R N 2.724 123.208 120.500 -0.026 0.000 2.536 234 R HA 0.446 4.778 4.340 -0.015 0.000 0.279 234 R C -1.948 174.326 176.300 -0.044 0.000 1.001 234 R CA -1.703 54.376 56.100 -0.035 0.000 1.027 234 R CB 1.227 31.507 30.300 -0.033 0.000 1.096 234 R HN 0.489 nan 8.270 nan 0.000 0.502 235 P HA -0.244 nan 4.420 nan 0.000 0.217 235 P C 0.523 177.783 177.300 -0.067 0.000 1.151 235 P CA 1.471 64.523 63.100 -0.080 0.000 0.849 235 P CB 0.097 31.739 31.700 -0.096 0.000 0.787 236 D N -1.000 119.369 120.400 -0.052 0.000 2.363 236 D HA -0.143 4.488 4.640 -0.015 0.000 0.220 236 D C 1.441 177.723 176.300 -0.031 0.000 0.994 236 D CA 0.757 54.732 54.000 -0.041 0.000 0.890 236 D CB -0.493 40.286 40.800 -0.035 0.000 0.906 236 D HN 0.307 nan 8.370 nan 0.000 0.530 237 Q N -0.161 119.622 119.800 -0.029 0.000 2.354 237 Q HA 0.099 4.430 4.340 -0.015 0.000 0.203 237 Q C 0.563 176.555 176.000 -0.012 0.000 0.933 237 Q CA -0.080 55.711 55.803 -0.020 0.000 0.901 237 Q CB 0.704 29.430 28.738 -0.020 0.000 1.007 237 Q HN 0.267 nan 8.270 nan 0.000 0.495 238 I N 2.713 123.274 120.570 -0.015 0.000 2.662 238 I HA -0.116 4.045 4.170 -0.015 0.000 0.285 238 I C 0.647 176.772 176.117 0.014 0.000 1.161 238 I CA 0.694 61.996 61.300 0.003 0.000 1.415 238 I CB 0.248 38.243 38.000 -0.008 0.000 1.385 238 I HN 0.138 nan 8.210 nan 0.000 0.552 239 D N 5.200 125.618 120.400 0.030 0.000 2.262 239 D HA 0.056 4.687 4.640 -0.015 0.000 0.212 239 D C 0.369 176.703 176.300 0.057 0.000 0.964 239 D CA 1.064 55.084 54.000 0.033 0.000 0.875 239 D CB 0.714 41.530 40.800 0.027 0.000 0.996 239 D HN 0.254 nan 8.370 nan 0.000 0.497 240 V N 1.207 121.170 119.914 0.081 0.000 2.577 240 V HA 0.299 4.411 4.120 -0.015 0.000 0.303 240 V C -0.971 175.240 176.094 0.194 0.000 1.042 240 V CA -0.973 61.392 62.300 0.108 0.000 0.872 240 V CB 2.534 34.400 31.823 0.072 0.000 0.998 240 V HN -0.027 nan 8.190 nan 0.000 0.423 241 F N 4.997 124.955 119.950 0.013 0.000 2.388 241 F HA 0.652 5.172 4.527 -0.011 0.000 0.358 241 F C -0.256 175.559 175.800 0.025 0.000 1.122 241 F CA -0.644 57.366 58.000 0.017 0.000 1.056 241 F CB 1.393 40.398 39.000 0.010 0.000 1.155 241 F HN 0.291 nan 8.300 nan 0.000 0.461 242 V N 8.046 127.827 119.914 -0.222 0.000 2.225 242 V HA 0.261 4.372 4.120 -0.015 0.000 0.264 242 V C -2.172 173.665 176.094 -0.428 0.000 1.067 242 V CA -1.534 60.583 62.300 -0.305 0.000 0.903 242 V CB 0.076 31.837 31.823 -0.105 0.000 1.136 242 V HN 0.565 nan 8.190 nan 0.000 0.456 243 P HA 0.168 nan 4.420 nan 0.000 0.276 243 P C -0.183 177.049 177.300 -0.113 0.000 1.252 243 P CA -0.305 62.554 63.100 -0.401 0.000 0.802 243 P CB 0.791 32.177 31.700 -0.524 0.000 1.035 244 H N 1.167 120.225 119.070 -0.020 0.000 2.972 244 H HA -0.015 4.532 4.556 -0.015 0.000 0.343 244 H C 0.530 175.802 175.328 -0.094 0.000 1.054 244 H CA 0.741 56.703 56.048 -0.144 0.000 1.412 244 H CB 0.321 29.817 29.762 -0.443 0.000 1.385 244 H HN 0.145 nan 8.280 nan 0.000 0.600 245 Q N 5.977 125.528 119.800 -0.414 0.000 3.027 245 Q HA 0.015 4.347 4.340 -0.015 0.000 0.260 245 Q C -0.013 175.953 176.000 -0.058 0.000 1.379 245 Q CA 0.267 55.959 55.803 -0.185 0.000 1.038 245 Q CB -0.283 28.317 28.738 -0.231 0.000 1.578 245 Q HN 0.742 nan 8.270 nan 0.000 0.571 246 F N 0.527 120.508 119.950 0.052 0.000 2.437 246 F HA 0.135 4.654 4.527 -0.013 0.000 0.288 246 F C 0.707 176.575 175.800 0.113 0.000 1.085 246 F CA 0.138 58.206 58.000 0.112 0.000 1.430 246 F CB 0.890 39.978 39.000 0.148 0.000 1.120 246 F HN 0.293 nan 8.300 nan 0.000 0.556 247 N N -0.838 118.091 118.700 0.381 0.000 2.718 247 N HA 0.021 4.753 4.740 -0.015 0.000 0.260 247 N C -0.244 175.370 175.510 0.172 0.000 1.089 247 N CA 0.148 53.365 53.050 0.278 0.000 1.021 247 N CB 1.531 40.228 38.487 0.351 0.000 1.618 247 N HN -0.148 nan 8.380 nan 0.000 0.554 248 S N 2.189 117.947 115.700 0.097 0.000 2.399 248 S HA -0.075 4.386 4.470 -0.015 0.000 0.231 248 S C 1.678 176.317 174.600 0.065 0.000 1.022 248 S CA 0.841 59.069 58.200 0.046 0.000 0.983 248 S CB 0.066 63.251 63.200 -0.026 0.000 0.803 248 S HN 0.538 nan 8.310 nan 0.000 0.480 249 R N 1.060 121.628 120.500 0.112 0.000 2.092 249 R HA 0.126 4.457 4.340 -0.015 0.000 0.231 249 R C 2.122 178.474 176.300 0.087 0.000 1.119 249 R CA 0.783 56.975 56.100 0.152 0.000 0.970 249 R CB -1.018 29.453 30.300 0.286 0.000 0.864 249 R HN 0.453 nan 8.270 nan 0.000 0.440 250 I N 1.406 121.950 120.570 -0.043 0.000 2.163 250 I HA -0.313 3.848 4.170 -0.015 0.000 0.243 250 I C 1.677 177.744 176.117 -0.083 0.000 1.085 250 I CA 1.591 62.719 61.300 -0.286 0.000 1.347 250 I CB -0.472 37.301 38.000 -0.379 0.000 1.044 250 I HN 0.265 nan 8.210 nan 0.000 0.408 251 N N 0.192 118.912 118.700 0.034 0.000 2.223 251 N HA -0.188 4.543 4.740 -0.015 0.000 0.185 251 N C 1.686 177.277 175.510 0.136 0.000 1.016 251 N CA 0.922 54.037 53.050 0.107 0.000 0.863 251 N CB -0.038 38.494 38.487 0.075 0.000 0.983 251 N HN 0.434 nan 8.380 nan 0.000 0.429 252 E N 0.926 121.172 120.200 0.077 0.000 2.046 252 E HA -0.077 4.264 4.350 -0.015 0.000 0.190 252 E C 1.970 178.593 176.600 0.039 0.000 0.982 252 E CA 0.651 57.090 56.400 0.065 0.000 0.800 252 E CB -0.018 29.712 29.700 0.050 0.000 0.756 252 E HN 0.285 nan 8.360 nan 0.000 0.449 253 L N 0.818 122.051 121.223 0.017 0.000 2.079 253 L HA -0.229 4.102 4.340 -0.015 0.000 0.210 253 L C 2.391 179.234 176.870 -0.044 0.000 1.081 253 L CA 0.972 55.803 54.840 -0.016 0.000 0.752 253 L CB -0.376 41.663 42.059 -0.032 0.000 0.896 253 L HN 0.194 nan 8.230 nan 0.000 0.433 254 L N -1.299 119.909 121.223 -0.025 0.000 2.093 254 L HA -0.163 4.168 4.340 -0.015 0.000 0.208 254 L C 2.538 179.342 176.870 -0.110 0.000 1.085 254 L CA 0.666 55.481 54.840 -0.041 0.000 0.755 254 L CB -0.552 41.566 42.059 0.098 0.000 0.904 254 L HN 0.076 nan 8.230 nan 0.000 0.435 255 V N 0.706 120.604 119.914 -0.027 0.000 2.255 255 V HA -0.361 3.750 4.120 -0.015 0.000 0.247 255 V C 3.152 179.171 176.094 -0.124 0.000 1.051 255 V CA 2.706 64.942 62.300 -0.108 0.000 1.018 255 V CB -1.224 30.616 31.823 0.028 0.000 0.641 255 V HN 0.562 nan 8.190 nan 0.000 0.445 256 K N 0.324 120.681 120.400 -0.071 0.000 2.057 256 K HA -0.280 4.031 4.320 -0.015 0.000 0.207 256 K C 1.852 178.394 176.600 -0.096 0.000 1.049 256 K CA 2.230 58.476 56.287 -0.069 0.000 0.931 256 K CB -1.338 31.138 32.500 -0.041 0.000 0.714 256 K HN 0.686 nan 8.250 nan 0.000 0.440 257 N N -0.238 118.393 118.700 -0.114 0.000 2.188 257 N HA -0.023 4.708 4.740 -0.015 0.000 0.184 257 N C 1.696 177.107 175.510 -0.165 0.000 1.018 257 N CA 1.038 54.007 53.050 -0.135 0.000 0.858 257 N CB -0.125 38.272 38.487 -0.150 0.000 0.989 257 N HN 0.396 nan 8.380 nan 0.000 0.426 258 L N 0.144 121.238 121.223 -0.214 0.000 2.478 258 L HA 0.062 4.393 4.340 -0.015 0.000 0.223 258 L C 0.332 177.086 176.870 -0.194 0.000 1.140 258 L CA 0.459 55.152 54.840 -0.246 0.000 0.842 258 L CB -0.191 41.628 42.059 -0.400 0.000 0.953 258 L HN 0.283 nan 8.230 nan 0.000 0.452 259 Q N -0.154 119.550 119.800 -0.160 0.000 2.493 259 Q HA -0.186 4.145 4.340 -0.015 0.000 0.278 259 Q C -0.281 175.648 176.000 -0.118 0.000 1.216 259 Q CA 0.156 55.889 55.803 -0.118 0.000 0.875 259 Q CB -1.857 26.823 28.738 -0.097 0.000 1.262 259 Q HN 0.436 nan 8.270 nan 0.000 0.468 260 L N 0.412 121.545 121.223 -0.150 0.000 2.476 260 L HA 0.202 4.534 4.340 -0.015 0.000 0.264 260 L C 1.244 178.068 176.870 -0.077 0.000 1.224 260 L CA -0.170 54.591 54.840 -0.131 0.000 0.821 260 L CB 0.183 42.134 42.059 -0.180 0.000 1.101 260 L HN 0.169 nan 8.230 nan 0.000 0.488 261 R N 1.351 121.820 120.500 -0.053 0.000 2.698 261 R HA 0.034 4.365 4.340 -0.015 0.000 0.266 261 R C -1.668 174.620 176.300 -0.021 0.000 1.026 261 R CA -1.318 54.763 56.100 -0.032 0.000 1.102 261 R CB -0.186 30.102 30.300 -0.020 0.000 0.978 261 R HN 0.359 nan 8.270 nan 0.000 0.436 262 P HA -0.141 nan 4.420 nan 0.000 0.260 262 P C -0.639 176.663 177.300 0.003 0.000 1.264 262 P CA 1.048 64.144 63.100 -0.007 0.000 0.748 262 P CB -0.180 31.516 31.700 -0.006 0.000 1.025 263 A N -2.824 120.008 122.820 0.020 0.000 2.435 263 A HA -0.131 4.180 4.320 -0.015 0.000 0.686 263 A C 0.031 177.650 177.584 0.059 0.000 0.138 263 A CA -0.404 51.655 52.037 0.037 0.000 0.025 263 A CB -1.488 17.532 19.000 0.032 0.000 3.974 263 A HN -0.009 nan 8.150 nan 0.000 0.548 264 V N 3.759 123.710 119.914 0.063 0.000 2.508 264 V HA 0.387 4.499 4.120 -0.015 0.000 0.281 264 V C 0.683 176.834 176.094 0.095 0.000 1.041 264 V CA 0.148 62.486 62.300 0.063 0.000 1.016 264 V CB 1.227 33.077 31.823 0.046 0.000 0.984 264 V HN 1.099 nan 8.190 nan 0.000 0.478 265 V N 4.673 124.639 119.914 0.086 0.000 2.384 265 V HA 0.595 4.706 4.120 -0.015 0.000 0.287 265 V C 0.588 176.690 176.094 0.012 0.000 1.020 265 V CA -0.885 61.472 62.300 0.094 0.000 0.850 265 V CB 1.490 33.398 31.823 0.142 0.000 0.987 265 V HN 0.996 nan 8.190 nan 0.000 0.436 266 A N 3.550 126.339 122.820 -0.052 0.000 2.566 266 A HA 0.228 4.539 4.320 -0.015 0.000 0.245 266 A C 0.642 178.185 177.584 -0.069 0.000 1.056 266 A CA 0.472 52.463 52.037 -0.077 0.000 0.757 266 A CB -0.404 18.515 19.000 -0.134 0.000 0.979 266 A HN 0.920 nan 8.150 nan 0.000 0.508 267 N N 0.930 119.602 118.700 -0.046 0.000 2.466 267 N HA 0.074 4.805 4.740 -0.015 0.000 0.272 267 N C 0.527 176.008 175.510 -0.049 0.000 1.455 267 N CA 0.051 53.075 53.050 -0.043 0.000 0.875 267 N CB 0.414 38.889 38.487 -0.020 0.000 1.372 267 N HN 0.661 nan 8.380 nan 0.000 0.492 268 D N 0.371 120.738 120.400 -0.057 0.000 2.228 268 D HA -0.149 4.483 4.640 -0.015 0.000 0.203 268 D C 1.766 178.031 176.300 -0.058 0.000 0.988 268 D CA 0.782 54.754 54.000 -0.047 0.000 0.864 268 D CB -0.006 40.754 40.800 -0.067 0.000 0.928 268 D HN 0.515 nan 8.370 nan 0.000 0.469 269 I N 0.391 120.915 120.570 -0.076 0.000 2.290 269 I HA -0.326 3.835 4.170 -0.015 0.000 0.253 269 I C 2.146 178.219 176.117 -0.074 0.000 1.112 269 I CA 1.472 62.730 61.300 -0.069 0.000 1.377 269 I CB -0.117 37.851 38.000 -0.054 0.000 1.060 269 I HN 0.168 nan 8.210 nan 0.000 0.428 270 E N -0.176 119.943 120.200 -0.135 0.000 2.097 270 E HA -0.266 4.076 4.350 -0.015 0.000 0.196 270 E C 1.176 177.548 176.600 -0.379 0.000 1.000 270 E CA 1.473 57.711 56.400 -0.270 0.000 0.804 270 E CB 0.046 29.503 29.700 -0.404 0.000 0.740 270 E HN 0.634 nan 8.360 nan 0.000 0.454 271 H N -2.225 116.862 119.070 0.028 0.000 2.784 271 H HA 0.239 4.786 4.556 -0.014 0.000 0.273 271 H C 0.479 175.806 175.328 -0.002 0.000 1.112 271 H CA 0.306 56.360 56.048 0.010 0.000 1.162 271 H CB 1.290 31.050 29.762 -0.004 0.000 1.586 271 H HN 0.075 nan 8.280 nan 0.000 0.548 272 T N -1.219 113.372 114.554 0.061 0.000 2.966 272 T HA 0.295 4.637 4.350 -0.015 0.000 0.254 272 T C 1.194 175.911 174.700 0.028 0.000 0.961 272 T CA 0.400 62.522 62.100 0.037 0.000 0.915 272 T CB 1.405 70.273 68.868 0.001 0.000 1.186 272 T HN 0.594 nan 8.240 nan 0.000 0.505 273 G N 2.688 111.496 108.800 0.012 0.000 2.601 273 G HA2 -0.267 3.685 3.960 -0.015 0.000 0.261 273 G HA3 -0.267 3.685 3.960 -0.015 0.000 0.261 273 G C -0.283 174.583 174.900 -0.057 0.000 1.289 273 G CA -0.129 44.973 45.100 0.002 0.000 0.920 273 G HN 0.512 nan 8.290 nan 0.000 0.571 274 N N 1.142 119.783 118.700 -0.098 0.000 2.469 274 N HA 0.415 5.146 4.740 -0.015 0.000 0.239 274 N C 1.230 176.757 175.510 0.029 0.000 1.053 274 N CA 0.568 53.525 53.050 -0.156 0.000 0.937 274 N CB 0.425 38.645 38.487 -0.447 0.000 1.163 274 N HN 0.906 nan 8.380 nan 0.000 0.509 275 T N 0.042 114.586 114.554 -0.017 0.000 3.312 275 T HA 0.189 4.530 4.350 -0.015 0.000 0.251 275 T C 0.992 175.725 174.700 0.056 0.000 1.012 275 T CA -0.254 61.867 62.100 0.036 0.000 0.925 275 T CB -0.368 68.496 68.868 -0.006 0.000 1.049 275 T HN 0.350 nan 8.240 nan 0.000 0.583 276 S N 1.890 117.675 115.700 0.141 0.000 4.149 276 S HA -0.372 4.089 4.470 -0.015 0.000 0.539 276 S C 2.024 176.779 174.600 0.257 0.000 1.811 276 S CA 1.524 59.867 58.200 0.238 0.000 4.174 276 S CB -1.740 61.527 63.200 0.112 0.000 0.756 276 S HN 1.084 nan 8.310 nan 0.000 0.470 277 A N 0.830 123.748 122.820 0.164 0.000 2.015 277 A HA 0.346 4.657 4.320 -0.015 0.000 0.219 277 A C 2.191 179.833 177.584 0.098 0.000 1.163 277 A CA 2.116 54.260 52.037 0.178 0.000 0.646 277 A CB -0.870 18.222 19.000 0.152 0.000 0.806 277 A HN 1.327 nan 8.150 nan 0.000 0.448 278 A N -1.110 121.722 122.820 0.020 0.000 2.208 278 A HA 0.169 4.480 4.320 -0.015 0.000 0.209 278 A C 2.169 179.646 177.584 -0.178 0.000 1.161 278 A CA 1.286 53.280 52.037 -0.072 0.000 0.782 278 A CB -0.561 18.422 19.000 -0.027 0.000 0.816 278 A HN 0.451 nan 8.150 nan 0.000 0.477 279 S N 0.172 115.755 115.700 -0.195 0.000 2.343 279 S HA -0.149 4.312 4.470 -0.015 0.000 0.219 279 S C 1.895 176.287 174.600 -0.347 0.000 1.033 279 S CA 1.596 59.598 58.200 -0.330 0.000 1.014 279 S CB -0.419 62.370 63.200 -0.686 0.000 0.915 279 S HN 0.538 nan 8.310 nan 0.000 0.435 280 I N 2.816 123.169 120.570 -0.363 0.000 2.099 280 I HA -0.138 4.024 4.170 -0.015 0.000 0.239 280 I C -0.673 175.182 176.117 -0.438 0.000 1.066 280 I CA 1.469 62.561 61.300 -0.347 0.000 1.324 280 I CB -1.395 36.486 38.000 -0.199 0.000 1.037 280 I HN 0.355 nan 8.210 nan 0.000 0.401 281 P HA -0.151 nan 4.420 nan 0.000 0.218 281 P C 2.027 179.170 177.300 -0.260 0.000 1.149 281 P CA 1.545 64.329 63.100 -0.526 0.000 0.817 281 P CB -0.052 31.237 31.700 -0.685 0.000 0.785 282 L N -0.586 120.496 121.223 -0.235 0.000 2.083 282 L HA -0.142 4.189 4.340 -0.015 0.000 0.209 282 L C 2.722 179.519 176.870 -0.122 0.000 1.083 282 L CA 1.576 56.332 54.840 -0.140 0.000 0.752 282 L CB -0.994 40.995 42.059 -0.117 0.000 0.899 282 L HN -0.036 nan 8.230 nan 0.000 0.433 283 A N -0.541 122.186 122.820 -0.155 0.000 1.930 283 A HA -0.205 4.106 4.320 -0.015 0.000 0.217 283 A C 2.291 179.819 177.584 -0.093 0.000 1.175 283 A CA 1.378 53.340 52.037 -0.124 0.000 0.627 283 A CB -0.381 18.526 19.000 -0.156 0.000 0.815 283 A HN 0.305 nan 8.150 nan 0.000 0.443 284 M N -0.541 118.997 119.600 -0.102 0.000 2.108 284 M HA -0.189 4.282 4.480 -0.015 0.000 0.261 284 M C 2.574 178.851 176.300 -0.039 0.000 1.066 284 M CA 1.492 56.758 55.300 -0.058 0.000 1.107 284 M CB -0.466 32.104 32.600 -0.050 0.000 1.356 284 M HN 0.508 nan 8.290 nan 0.000 0.406 285 A N -0.082 122.708 122.820 -0.050 0.000 1.883 285 A HA -0.222 4.089 4.320 -0.015 0.000 0.217 285 A C 2.082 179.652 177.584 -0.022 0.000 1.186 285 A CA 1.900 53.919 52.037 -0.030 0.000 0.624 285 A CB -0.827 18.152 19.000 -0.036 0.000 0.822 285 A HN 0.514 nan 8.150 nan 0.000 0.444 286 E N 0.063 120.245 120.200 -0.030 0.000 2.051 286 E HA -0.172 4.169 4.350 -0.015 0.000 0.192 286 E C 2.035 178.630 176.600 -0.008 0.000 0.991 286 E CA 1.341 57.731 56.400 -0.017 0.000 0.799 286 E CB -0.254 29.436 29.700 -0.018 0.000 0.748 286 E HN 0.647 nan 8.360 nan 0.000 0.449 287 L N 0.421 121.637 121.223 -0.012 0.000 2.083 287 L HA -0.189 4.142 4.340 -0.015 0.000 0.209 287 L C 2.694 179.566 176.870 0.004 0.000 1.083 287 L CA 0.692 55.531 54.840 -0.002 0.000 0.752 287 L CB -0.323 41.734 42.059 -0.003 0.000 0.899 287 L HN 0.153 nan 8.230 nan 0.000 0.433 288 L N -1.088 120.136 121.223 0.002 0.000 2.056 288 L HA -0.160 4.171 4.340 -0.015 0.000 0.207 288 L C 2.606 179.479 176.870 0.006 0.000 1.078 288 L CA 1.361 56.205 54.840 0.006 0.000 0.749 288 L CB -0.791 41.273 42.059 0.007 0.000 0.901 288 L HN 0.181 nan 8.230 nan 0.000 0.433 289 T N -1.202 113.354 114.554 0.002 0.000 2.788 289 T HA -0.173 4.168 4.350 -0.015 0.000 0.268 289 T C 1.819 176.522 174.700 0.004 0.000 1.044 289 T CA 1.935 64.036 62.100 0.002 0.000 1.139 289 T CB -0.354 68.513 68.868 -0.002 0.000 0.867 289 T HN 0.548 nan 8.240 nan 0.000 0.454 290 T N -1.103 113.454 114.554 0.006 0.000 3.088 290 T HA 0.329 4.670 4.350 -0.015 0.000 0.259 290 T C 1.784 176.490 174.700 0.009 0.000 1.122 290 T CA 0.746 62.851 62.100 0.008 0.000 1.095 290 T CB -0.302 68.574 68.868 0.013 0.000 0.930 290 T HN 0.524 nan 8.240 nan 0.000 0.508 291 G N 0.894 109.699 108.800 0.009 0.000 2.160 291 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.251 291 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.251 291 G C 0.981 175.888 174.900 0.012 0.000 1.008 291 G CA 0.156 45.262 45.100 0.010 0.000 0.724 291 G HN 1.033 nan 8.290 nan 0.000 0.514 292 A N -0.966 121.862 122.820 0.013 0.000 1.970 292 A HA 0.681 4.993 4.320 -0.015 0.000 0.216 292 A C 1.619 179.213 177.584 0.018 0.000 1.170 292 A CA 2.111 54.158 52.037 0.016 0.000 0.645 292 A CB -0.002 19.008 19.000 0.017 0.000 0.816 292 A HN 2.123 nan 8.150 nan 0.000 0.447 293 A N -0.487 122.343 122.820 0.016 0.000 2.356 293 A HA 0.689 5.000 4.320 -0.015 0.000 0.323 293 A C -0.493 177.101 177.584 0.017 0.000 1.119 293 A CA -0.725 51.323 52.037 0.019 0.000 0.790 293 A CB 0.930 19.942 19.000 0.021 0.000 1.273 293 A HN 0.280 nan 8.150 nan 0.000 0.452 294 K N 1.277 121.688 120.400 0.018 0.000 2.208 294 K HA 0.561 4.872 4.320 -0.015 0.000 0.247 294 K C -2.859 173.754 176.600 0.021 0.000 0.953 294 K CA -1.960 54.337 56.287 0.017 0.000 0.837 294 K CB 1.344 33.853 32.500 0.015 0.000 1.131 294 K HN 0.342 nan 8.250 nan 0.000 0.431 295 P HA -0.060 nan 4.420 nan 0.000 0.262 295 P C 0.536 177.852 177.300 0.026 0.000 1.182 295 P CA 1.039 64.154 63.100 0.026 0.000 0.761 295 P CB 0.466 32.181 31.700 0.026 0.000 0.795 296 G N 2.096 110.915 108.800 0.031 0.000 2.213 296 G HA2 -0.193 3.759 3.960 -0.015 0.000 0.236 296 G HA3 -0.193 3.759 3.960 -0.015 0.000 0.236 296 G C -0.006 174.908 174.900 0.023 0.000 0.991 296 G CA -0.352 44.765 45.100 0.028 0.000 0.629 296 G HN 0.496 nan 8.290 nan 0.000 0.517 297 D N 0.522 120.936 120.400 0.024 0.000 2.455 297 D HA 0.336 4.968 4.640 -0.015 0.000 0.241 297 D C 0.648 176.967 176.300 0.032 0.000 1.138 297 D CA -0.124 53.891 54.000 0.024 0.000 0.877 297 D CB 1.146 41.963 40.800 0.028 0.000 1.187 297 D HN 0.265 nan 8.370 nan 0.000 0.451 298 L N 2.214 123.454 121.223 0.028 0.000 2.361 298 L HA 0.373 4.705 4.340 -0.015 0.000 0.278 298 L C -0.332 176.569 176.870 0.052 0.000 1.113 298 L CA -0.070 54.791 54.840 0.034 0.000 0.849 298 L CB 0.279 42.351 42.059 0.021 0.000 1.155 298 L HN 0.385 nan 8.230 nan 0.000 0.452 299 A N 5.367 128.227 122.820 0.066 0.000 2.350 299 A HA 0.703 5.014 4.320 -0.015 0.000 0.324 299 A C -1.419 176.235 177.584 0.116 0.000 1.118 299 A CA -0.640 51.453 52.037 0.093 0.000 0.783 299 A CB 1.296 20.347 19.000 0.085 0.000 1.236 299 A HN 0.661 nan 8.150 nan 0.000 0.457 300 L N 2.911 124.241 121.223 0.178 0.000 2.305 300 L HA 0.644 4.976 4.340 -0.015 0.000 0.284 300 L C -1.177 175.847 176.870 0.257 0.000 1.013 300 L CA -0.217 54.754 54.840 0.218 0.000 0.819 300 L CB 0.829 43.029 42.059 0.235 0.000 1.227 300 L HN 0.586 nan 8.230 nan 0.000 0.417 301 L N 6.687 128.024 121.223 0.189 0.000 2.296 301 L HA 0.594 4.925 4.340 -0.015 0.000 0.286 301 L C -0.670 176.316 176.870 0.192 0.000 1.023 301 L CA -0.512 54.426 54.840 0.164 0.000 0.812 301 L CB 1.497 43.663 42.059 0.178 0.000 1.223 301 L HN 0.523 nan 8.230 nan 0.000 0.421 302 I N 2.421 123.107 120.570 0.194 0.000 2.497 302 I HA 0.418 4.579 4.170 -0.015 0.000 0.284 302 I C 0.228 176.533 176.117 0.313 0.000 1.060 302 I CA -0.389 61.060 61.300 0.249 0.000 1.071 302 I CB 1.986 40.154 38.000 0.279 0.000 1.216 302 I HN 0.652 nan 8.210 nan 0.000 0.442 303 G N 5.650 114.642 108.800 0.320 0.000 2.371 303 G HA2 0.684 4.635 3.960 -0.015 0.000 0.326 303 G HA3 0.684 4.635 3.960 -0.015 0.000 0.326 303 G C -1.401 173.731 174.900 0.386 0.000 1.127 303 G CA -0.339 44.956 45.100 0.327 0.000 0.885 303 G HN 0.638 nan 8.290 nan 0.000 0.477 304 Y N -0.310 120.099 120.300 0.181 0.000 2.519 304 Y HA 0.814 5.357 4.550 -0.012 0.000 0.336 304 Y C 0.217 176.260 175.900 0.239 0.000 1.089 304 Y CA -0.755 57.523 58.100 0.295 0.000 1.025 304 Y CB 1.503 40.105 38.460 0.236 0.000 1.318 304 Y HN 1.140 nan 8.280 nan 0.000 0.452 305 G N 0.647 109.725 108.800 0.463 0.000 2.441 305 G HA2 0.529 4.481 3.960 -0.015 0.000 0.225 305 G HA3 0.529 4.481 3.960 -0.015 0.000 0.225 305 G C -1.143 173.878 174.900 0.202 0.000 1.200 305 G CA -0.441 44.864 45.100 0.341 0.000 0.947 305 G HN 1.235 nan 8.290 nan 0.000 0.484 306 A N -0.950 121.977 122.820 0.177 0.000 2.507 306 A HA 0.556 4.868 4.320 -0.015 0.000 0.235 306 A C 1.734 179.336 177.584 0.031 0.000 1.070 306 A CA 2.249 54.335 52.037 0.081 0.000 0.768 306 A CB -0.316 18.730 19.000 0.076 0.000 1.011 306 A HN 2.859 nan 8.150 nan 0.000 0.502 307 G N -0.553 108.232 108.800 -0.025 0.000 2.254 307 G HA2 -0.147 3.804 3.960 -0.015 0.000 0.225 307 G HA3 -0.147 3.804 3.960 -0.015 0.000 0.225 307 G C 0.371 175.209 174.900 -0.104 0.000 1.003 307 G CA -0.231 44.844 45.100 -0.041 0.000 0.622 307 G HN 1.743 nan 8.290 nan 0.000 0.507 308 L N 0.446 121.555 121.223 -0.191 0.000 3.386 308 L HA -0.149 4.183 4.340 -0.015 0.000 0.594 308 L C -0.037 176.801 176.870 -0.052 0.000 1.013 308 L CA 1.206 55.809 54.840 -0.396 0.000 1.191 308 L CB -1.721 39.839 42.059 -0.832 0.000 1.210 308 L HN 0.502 nan 8.230 nan 0.000 0.684 309 S N 1.993 117.791 115.700 0.165 0.000 2.548 309 S HA 0.890 5.351 4.470 -0.015 0.000 0.286 309 S C -0.899 174.020 174.600 0.532 0.000 1.098 309 S CA -0.700 57.676 58.200 0.293 0.000 0.930 309 S CB 2.631 65.980 63.200 0.249 0.000 1.070 309 S HN 0.460 nan 8.310 nan 0.000 0.480 310 Y N -1.034 119.516 120.300 0.417 0.000 2.544 310 Y HA 0.885 5.428 4.550 -0.013 0.000 0.342 310 Y C -1.003 174.928 175.900 0.052 0.000 1.062 310 Y CA -1.434 56.843 58.100 0.295 0.000 1.023 310 Y CB 0.932 39.560 38.460 0.281 0.000 1.308 310 Y HN 0.786 nan 8.280 nan 0.000 0.457 311 A N 1.840 124.744 122.820 0.140 0.000 2.465 311 A HA 0.954 5.265 4.320 -0.015 0.000 0.292 311 A C -1.551 176.068 177.584 0.058 0.000 1.041 311 A CA -0.124 51.821 52.037 -0.153 0.000 0.718 311 A CB 0.968 19.639 19.000 -0.549 0.000 1.266 311 A HN 1.875 nan 8.150 nan 0.000 0.403 312 A N 2.241 125.094 122.820 0.056 0.000 2.539 312 A HA 0.948 5.260 4.320 -0.015 0.000 0.296 312 A C -1.075 176.545 177.584 0.060 0.000 1.073 312 A CA -0.538 51.558 52.037 0.098 0.000 0.700 312 A CB 1.696 20.772 19.000 0.126 0.000 1.296 312 A HN 1.566 nan 8.150 nan 0.000 0.405 313 Q N 0.452 120.300 119.800 0.079 0.000 2.527 313 Q HA 0.504 4.835 4.340 -0.015 0.000 0.280 313 Q C -1.884 174.163 176.000 0.078 0.000 0.977 313 Q CA -0.745 55.094 55.803 0.061 0.000 0.837 313 Q CB 1.100 29.861 28.738 0.038 0.000 1.454 313 Q HN 0.567 nan 8.270 nan 0.000 0.387 314 V N 1.574 121.525 119.914 0.062 0.000 2.498 314 V HA 0.582 4.693 4.120 -0.015 0.000 0.279 314 V C 0.489 176.621 176.094 0.062 0.000 1.048 314 V CA -0.333 62.005 62.300 0.064 0.000 0.967 314 V CB 0.969 32.820 31.823 0.046 0.000 0.988 314 V HN 0.638 nan 8.190 nan 0.000 0.473 315 V N 3.242 123.199 119.914 0.072 0.000 3.130 315 V HA 0.705 4.816 4.120 -0.015 0.000 0.310 315 V C 0.042 176.175 176.094 0.064 0.000 1.158 315 V CA -1.024 61.318 62.300 0.069 0.000 1.029 315 V CB 2.122 33.996 31.823 0.085 0.000 1.057 315 V HN 0.716 nan 8.190 nan 0.000 0.436 316 R N 0.782 121.318 120.500 0.060 0.000 1.177 316 R HA 0.731 5.062 4.340 -0.015 0.000 0.084 316 R C -0.405 175.929 176.300 0.058 0.000 1.117 316 R CA -0.354 55.778 56.100 0.054 0.000 2.033 316 R CB -0.031 30.300 30.300 0.051 0.000 0.945 316 R HN 0.820 nan 8.270 nan 0.000 0.717 317 K N 0.000 120.420 120.400 0.033 0.000 2.780 317 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 317 K CA 0.000 56.303 56.287 0.027 0.000 0.838 317 K CB 0.000 32.514 32.500 0.023 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543