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 1eyq_1_B DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEYSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.595 174.600 -0.008 0.000 1.055 4 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 4 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 5 I N 3.519 124.089 120.570 0.000 0.000 7.683 5 I HA -0.176 3.994 4.170 -0.001 0.000 0.126 5 I C -0.074 176.081 176.117 0.063 0.000 1.653 5 I CA 2.086 63.410 61.300 0.041 0.000 2.302 5 I CB -0.897 37.133 38.000 0.051 0.000 3.342 5 I HN 0.817 nan 8.210 nan 0.000 0.243 6 T N 4.862 119.453 114.554 0.063 0.000 2.948 6 T HA 0.885 5.235 4.350 -0.001 0.000 0.285 6 T C 0.370 175.122 174.700 0.087 0.000 1.019 6 T CA -0.227 61.914 62.100 0.067 0.000 1.013 6 T CB 1.864 70.762 68.868 0.049 0.000 1.117 6 T HN 1.301 nan 8.240 nan 0.000 0.533 7 A N 0.670 123.548 122.820 0.096 0.000 2.332 7 A HA 0.700 5.020 4.320 -0.001 0.000 0.258 7 A C -0.132 177.513 177.584 0.102 0.000 1.087 7 A CA -0.814 51.297 52.037 0.124 0.000 0.802 7 A CB -0.307 18.770 19.000 0.127 0.000 1.042 7 A HN 0.836 nan 8.150 nan 0.000 0.489 8 I N 0.376 121.025 120.570 0.131 0.000 2.582 8 I HA 0.329 4.499 4.170 -0.001 0.000 0.292 8 I C -0.496 175.725 176.117 0.174 0.000 1.066 8 I CA -0.274 61.084 61.300 0.098 0.000 1.053 8 I CB 2.668 40.676 38.000 0.013 0.000 1.241 8 I HN 0.545 nan 8.210 nan 0.000 0.421 9 T N 5.135 119.767 114.554 0.130 0.000 2.797 9 T HA 0.513 4.863 4.350 -0.001 0.000 0.279 9 T C -0.471 174.304 174.700 0.126 0.000 0.991 9 T CA -0.477 61.716 62.100 0.155 0.000 0.979 9 T CB 1.864 70.794 68.868 0.103 0.000 0.943 9 T HN 0.186 nan 8.240 nan 0.000 0.444 10 V N 4.256 124.274 119.914 0.173 0.000 2.376 10 V HA 0.344 4.464 4.120 -0.001 0.000 0.287 10 V C 0.067 176.230 176.094 0.115 0.000 1.015 10 V CA -0.794 61.580 62.300 0.123 0.000 0.834 10 V CB 1.074 32.971 31.823 0.123 0.000 1.001 10 V HN 0.957 nan 8.190 nan 0.000 0.428 11 E N 4.893 125.140 120.200 0.079 0.000 2.252 11 E HA -0.241 4.108 4.350 -0.001 0.000 0.218 11 E C 0.685 177.319 176.600 0.057 0.000 1.253 11 E CA 0.760 57.197 56.400 0.062 0.000 0.705 11 E CB -1.105 28.631 29.700 0.061 0.000 1.172 11 E HN 0.972 nan 8.360 nan 0.000 0.369 12 N N -2.024 116.710 118.700 0.056 0.000 2.863 12 N HA -0.244 4.496 4.740 -0.001 0.000 0.245 12 N C -0.019 175.520 175.510 0.047 0.000 1.001 12 N CA 1.341 54.419 53.050 0.046 0.000 0.901 12 N CB -1.092 37.413 38.487 0.031 0.000 1.124 12 N HN 0.366 nan 8.380 nan 0.000 0.582 13 L N 1.740 123.006 121.223 0.073 0.000 2.264 13 L HA 0.232 4.571 4.340 -0.001 0.000 0.287 13 L C 0.901 177.819 176.870 0.080 0.000 1.039 13 L CA -0.374 54.496 54.840 0.049 0.000 0.829 13 L CB 1.127 43.233 42.059 0.078 0.000 1.211 13 L HN 0.095 nan 8.230 nan 0.000 0.427 14 E N 3.354 123.561 120.200 0.012 0.000 2.313 14 E HA 0.125 4.475 4.350 -0.001 0.000 0.276 14 E C -1.539 175.036 176.600 -0.042 0.000 1.031 14 E CA -0.381 56.054 56.400 0.059 0.000 0.857 14 E CB 0.809 30.537 29.700 0.048 0.000 1.040 14 E HN 0.384 nan 8.360 nan 0.000 0.408 15 Y N 4.917 125.281 120.300 0.108 0.000 2.555 15 Y HA 0.278 4.827 4.550 -0.001 0.000 0.326 15 Y C -1.997 174.025 175.900 0.203 0.000 0.984 15 Y CA -2.448 55.760 58.100 0.179 0.000 1.298 15 Y CB 1.325 39.852 38.460 0.110 0.000 1.094 15 Y HN 0.497 nan 8.280 nan 0.000 0.500 16 P HA -0.042 nan 4.420 nan 0.000 0.268 16 P C 0.395 177.909 177.300 0.356 0.000 1.208 16 P CA 0.357 63.616 63.100 0.265 0.000 0.777 16 P CB 1.292 33.105 31.700 0.188 0.000 0.875 17 A N 2.437 125.411 122.820 0.256 0.000 1.972 17 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 17 A C 1.099 178.898 177.584 0.359 0.000 1.169 17 A CA 1.595 53.785 52.037 0.255 0.000 0.635 17 A CB -0.470 18.633 19.000 0.173 0.000 0.810 17 A HN 0.481 nan 8.150 nan 0.000 0.446 18 V N -0.581 119.528 119.914 0.326 0.000 3.007 18 V HA 0.647 4.766 4.120 -0.001 0.000 0.311 18 V C -1.279 174.940 176.094 0.209 0.000 1.120 18 V CA -0.214 62.278 62.300 0.319 0.000 0.980 18 V CB 2.325 34.280 31.823 0.220 0.000 1.033 18 V HN 0.834 nan 8.190 nan 0.000 0.429 19 V N 2.045 122.052 119.914 0.155 0.000 3.012 19 V HA 0.818 4.938 4.120 -0.001 0.000 0.307 19 V C -0.634 175.531 176.094 0.119 0.000 1.166 19 V CA -0.350 61.965 62.300 0.025 0.000 0.974 19 V CB 1.910 33.568 31.823 -0.275 0.000 1.040 19 V HN 0.852 nan 8.190 nan 0.000 0.428 20 T N 2.511 117.096 114.554 0.052 0.000 2.792 20 T HA 0.497 4.846 4.350 -0.001 0.000 0.280 20 T C -0.096 174.626 174.700 0.036 0.000 0.990 20 T CA -0.147 61.973 62.100 0.033 0.000 0.960 20 T CB 1.403 70.267 68.868 -0.006 0.000 0.939 20 T HN 1.133 nan 8.240 nan 0.000 0.439 21 S N 4.469 120.224 115.700 0.092 0.000 2.481 21 S HA 0.209 4.679 4.470 -0.001 0.000 0.276 21 S C -1.132 173.456 174.600 -0.022 0.000 1.247 21 S CA -1.538 56.701 58.200 0.065 0.000 1.053 21 S CB 0.524 63.839 63.200 0.192 0.000 0.925 21 S HN 0.461 nan 8.310 nan 0.000 0.491 22 P HA -0.009 nan 4.420 nan 0.000 0.233 22 P C 1.211 178.475 177.300 -0.060 0.000 1.167 22 P CA 0.401 63.459 63.100 -0.070 0.000 0.770 22 P CB 0.109 31.750 31.700 -0.098 0.000 0.837 23 V N 0.774 120.655 119.914 -0.056 0.000 2.374 23 V HA -0.083 4.036 4.120 -0.001 0.000 0.241 23 V C 2.622 178.707 176.094 -0.015 0.000 1.034 23 V CA 2.592 64.867 62.300 -0.042 0.000 1.037 23 V CB -1.533 30.262 31.823 -0.047 0.000 0.682 23 V HN 0.276 nan 8.190 nan 0.000 0.463 24 T N -3.309 111.249 114.554 0.006 0.000 3.001 24 T HA 0.339 4.688 4.350 -0.001 0.000 0.251 24 T C 1.590 176.278 174.700 -0.020 0.000 1.040 24 T CA 0.964 63.068 62.100 0.006 0.000 0.985 24 T CB 0.834 69.724 68.868 0.036 0.000 1.011 24 T HN 0.936 nan 8.240 nan 0.000 0.509 25 G N 1.843 110.626 108.800 -0.029 0.000 2.184 25 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.264 25 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.264 25 G C 0.058 174.906 174.900 -0.087 0.000 0.975 25 G CA 0.419 45.491 45.100 -0.046 0.000 0.642 25 G HN 0.679 nan 8.290 nan 0.000 0.536 26 K N 0.603 120.918 120.400 -0.141 0.000 2.168 26 K HA 0.558 4.877 4.320 -0.001 0.000 0.258 26 K C 0.077 176.395 176.600 -0.470 0.000 1.010 26 K CA 0.019 56.130 56.287 -0.293 0.000 0.929 26 K CB 0.944 33.223 32.500 -0.368 0.000 0.998 26 K HN 0.142 nan 8.250 nan 0.000 0.479 27 S N 0.956 116.387 115.700 -0.450 0.000 2.501 27 S HA 0.520 4.989 4.470 -0.001 0.000 0.301 27 S C -1.221 173.144 174.600 -0.391 0.000 1.096 27 S CA -0.780 57.227 58.200 -0.321 0.000 1.063 27 S CB 0.458 63.606 63.200 -0.085 0.000 1.042 27 S HN 0.359 nan 8.310 nan 0.000 0.494 28 Y N 1.004 121.353 120.300 0.082 0.000 2.605 28 Y HA 0.721 5.270 4.550 -0.001 0.000 0.343 28 Y C -0.396 175.657 175.900 0.256 0.000 1.036 28 Y CA -1.639 56.525 58.100 0.107 0.000 1.065 28 Y CB 0.864 39.374 38.460 0.085 0.000 1.288 28 Y HN 0.694 nan 8.280 nan 0.000 0.481 29 F N -0.163 120.025 119.950 0.398 0.000 2.546 29 F HA 0.698 5.224 4.527 -0.001 0.000 0.320 29 F C -1.100 174.850 175.800 0.250 0.000 1.076 29 F CA -1.712 56.466 58.000 0.297 0.000 0.928 29 F CB 0.878 39.961 39.000 0.138 0.000 1.189 29 F HN 0.319 nan 8.300 nan 0.000 0.465 30 L N 3.718 125.083 121.223 0.237 0.000 2.530 30 L HA 0.401 4.741 4.340 -0.001 0.000 0.273 30 L C 1.062 177.900 176.870 -0.053 0.000 1.141 30 L CA 0.603 55.287 54.840 -0.261 0.000 0.905 30 L CB 0.537 42.476 42.059 -0.199 0.000 1.202 30 L HN 0.978 nan 8.230 nan 0.000 0.473 31 G N 3.284 111.955 108.800 -0.214 0.000 2.494 31 G HA2 0.426 4.386 3.960 -0.001 0.000 0.216 31 G HA3 0.426 4.386 3.960 -0.001 0.000 0.216 31 G C 0.530 175.403 174.900 -0.046 0.000 1.140 31 G CA 0.572 45.651 45.100 -0.035 0.000 0.801 31 G HN 1.063 nan 8.290 nan 0.000 0.536 32 G N -2.052 106.648 108.800 -0.167 0.000 2.355 32 G HA2 0.646 4.605 3.960 -0.001 0.000 0.296 32 G HA3 0.646 4.605 3.960 -0.001 0.000 0.296 32 G C -1.707 173.027 174.900 -0.276 0.000 1.507 32 G CA 0.143 45.150 45.100 -0.155 0.000 0.823 32 G HN 1.024 nan 8.290 nan 0.000 0.569 33 A N -0.877 121.779 122.820 -0.273 0.000 2.549 33 A HA 1.077 5.396 4.320 -0.001 0.000 0.297 33 A C 0.159 177.587 177.584 -0.260 0.000 1.061 33 A CA 0.360 52.142 52.037 -0.425 0.000 0.690 33 A CB 1.784 20.388 19.000 -0.661 0.000 1.287 33 A HN 2.418 nan 8.150 nan 0.000 0.402 34 G N -0.016 108.644 108.800 -0.234 0.000 2.731 34 G HA2 0.689 4.649 3.960 -0.001 0.000 0.309 34 G HA3 0.689 4.649 3.960 -0.001 0.000 0.309 34 G C -1.322 173.548 174.900 -0.050 0.000 1.273 34 G CA -0.100 44.931 45.100 -0.114 0.000 0.798 34 G HN 1.057 nan 8.290 nan 0.000 0.509 35 E N -0.491 119.716 120.200 0.012 0.000 2.336 35 E HA 0.811 5.160 4.350 -0.001 0.000 0.267 35 E C -1.121 175.578 176.600 0.166 0.000 0.906 35 E CA -1.117 55.345 56.400 0.104 0.000 0.781 35 E CB 2.585 32.375 29.700 0.150 0.000 1.261 35 E HN 0.279 nan 8.360 nan 0.000 0.436 36 R N 0.338 120.979 120.500 0.235 0.000 2.740 36 R HA 0.752 5.091 4.340 -0.001 0.000 0.273 36 R C -0.425 176.042 176.300 0.278 0.000 0.998 36 R CA -0.454 55.810 56.100 0.273 0.000 0.900 36 R CB 2.019 32.413 30.300 0.155 0.000 1.223 36 R HN 0.946 nan 8.270 nan 0.000 0.466 37 G N 0.577 109.491 108.800 0.191 0.000 2.565 37 G HA2 0.384 4.343 3.960 -0.001 0.000 0.142 37 G HA3 0.384 4.343 3.960 -0.001 0.000 0.142 37 G C -1.079 173.662 174.900 -0.266 0.000 1.181 37 G CA -0.431 44.649 45.100 -0.033 0.000 1.066 37 G HN 0.322 nan 8.290 nan 0.000 0.530 38 L N -0.746 120.220 121.223 -0.428 0.000 2.961 38 L HA 0.840 5.179 4.340 -0.001 0.000 0.229 38 L C -0.119 176.534 176.870 -0.361 0.000 2.040 38 L CA -0.258 54.402 54.840 -0.300 0.000 2.399 38 L CB 1.649 43.605 42.059 -0.172 0.000 2.432 38 L HN 0.893 nan 8.230 nan 0.000 0.587 39 T N -0.554 113.918 114.554 -0.136 0.000 4.252 39 T HA 0.511 4.860 4.350 -0.001 0.000 0.395 39 T C -1.123 173.579 174.700 0.003 0.000 1.131 39 T CA -0.382 61.703 62.100 -0.026 0.000 1.087 39 T CB 0.247 69.164 68.868 0.081 0.000 1.218 39 T HN 0.295 nan 8.240 nan 0.000 0.470 40 I N 2.491 123.069 120.570 0.013 0.000 2.468 40 I HA 0.436 4.605 4.170 -0.001 0.000 0.285 40 I C 0.358 176.488 176.117 0.022 0.000 1.039 40 I CA -0.726 60.586 61.300 0.020 0.000 1.074 40 I CB 1.701 39.718 38.000 0.027 0.000 1.228 40 I HN 0.956 nan 8.210 nan 0.000 0.436 41 E N 3.909 124.121 120.200 0.021 0.000 2.868 41 E HA -0.236 4.113 4.350 -0.001 0.000 0.278 41 E C 0.971 177.586 176.600 0.026 0.000 1.009 41 E CA 0.588 57.000 56.400 0.020 0.000 0.856 41 E CB -1.368 28.342 29.700 0.016 0.000 1.428 41 E HN 1.241 nan 8.360 nan 0.000 0.423 42 G N 0.107 108.928 108.800 0.035 0.000 2.176 42 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.253 42 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.253 42 G C -0.224 174.714 174.900 0.064 0.000 0.979 42 G CA 0.232 45.359 45.100 0.045 0.000 0.641 42 G HN 0.488 nan 8.290 nan 0.000 0.530 43 N N -0.245 118.493 118.700 0.064 0.000 2.446 43 N HA 0.545 5.284 4.740 -0.001 0.000 0.265 43 N C -0.314 175.262 175.510 0.110 0.000 0.975 43 N CA -0.965 52.136 53.050 0.085 0.000 0.928 43 N CB 1.515 40.034 38.487 0.052 0.000 1.160 43 N HN 0.150 nan 8.380 nan 0.000 0.495 44 F N 3.195 123.163 119.950 0.031 0.000 2.546 44 F HA 0.169 4.696 4.527 -0.001 0.000 0.388 44 F C -0.243 175.592 175.800 0.059 0.000 1.051 44 F CA -0.356 57.672 58.000 0.047 0.000 1.130 44 F CB 0.156 39.177 39.000 0.034 0.000 1.044 44 F HN 0.444 nan 8.300 nan 0.000 0.553 45 I N 7.532 127.853 120.570 -0.415 0.000 2.315 45 I HA 0.172 4.341 4.170 -0.001 0.000 0.291 45 I C -0.120 175.793 176.117 -0.340 0.000 1.006 45 I CA -0.803 60.343 61.300 -0.256 0.000 1.265 45 I CB 0.965 38.900 38.000 -0.108 0.000 1.387 45 I HN 0.463 nan 8.210 nan 0.000 0.475 46 K N 5.733 126.037 120.400 -0.161 0.000 2.339 46 K HA 0.229 4.549 4.320 -0.001 0.000 0.286 46 K C -0.219 176.323 176.600 -0.097 0.000 1.050 46 K CA 0.058 56.342 56.287 -0.006 0.000 0.956 46 K CB 1.059 33.618 32.500 0.099 0.000 0.990 46 K HN 0.470 nan 8.250 nan 0.000 0.475 47 F N 0.255 120.182 119.950 -0.039 0.000 2.592 47 F HA 0.006 4.532 4.527 -0.001 0.000 0.280 47 F C 1.153 176.968 175.800 0.025 0.000 1.083 47 F CA 0.127 58.121 58.000 -0.009 0.000 1.365 47 F CB 0.824 39.818 39.000 -0.011 0.000 1.100 47 F HN 0.549 nan 8.300 nan 0.000 0.633 48 T N -1.770 112.923 114.554 0.233 0.000 2.843 48 T HA 0.810 5.160 4.350 -0.001 0.000 0.302 48 T C -0.985 173.801 174.700 0.143 0.000 1.232 48 T CA -0.799 61.390 62.100 0.149 0.000 1.009 48 T CB 1.717 70.668 68.868 0.139 0.000 1.254 48 T HN 0.108 nan 8.240 nan 0.000 0.504 49 A N 0.987 123.885 122.820 0.131 0.000 2.324 49 A HA 0.865 5.185 4.320 -0.001 0.000 0.330 49 A C -0.951 176.722 177.584 0.149 0.000 1.165 49 A CA -0.807 51.322 52.037 0.153 0.000 0.813 49 A CB 0.778 19.936 19.000 0.264 0.000 1.197 49 A HN 0.960 nan 8.150 nan 0.000 0.484 50 I N 0.947 121.531 120.570 0.023 0.000 2.533 50 I HA 0.689 4.859 4.170 -0.001 0.000 0.290 50 I C 0.185 176.131 176.117 -0.285 0.000 1.056 50 I CA -0.039 61.254 61.300 -0.011 0.000 1.057 50 I CB 2.063 40.071 38.000 0.013 0.000 1.240 50 I HN 0.747 nan 8.210 nan 0.000 0.423 51 G N 6.093 114.757 108.800 -0.227 0.000 2.542 51 G HA2 0.638 4.597 3.960 -0.001 0.000 0.311 51 G HA3 0.638 4.597 3.960 -0.001 0.000 0.311 51 G C -1.884 172.941 174.900 -0.125 0.000 1.298 51 G CA -0.550 44.280 45.100 -0.450 0.000 0.973 51 G HN 0.419 nan 8.290 nan 0.000 0.487 52 V N 2.092 121.858 119.914 -0.245 0.000 2.409 52 V HA 0.408 4.528 4.120 -0.001 0.000 0.291 52 V C -1.120 174.803 176.094 -0.286 0.000 1.020 52 V CA -0.745 61.470 62.300 -0.142 0.000 0.848 52 V CB 0.835 32.593 31.823 -0.108 0.000 0.990 52 V HN 0.657 nan 8.190 nan 0.000 0.430 53 Y N 4.728 124.963 120.300 -0.108 0.000 2.360 53 Y HA 0.678 5.228 4.550 -0.001 0.000 0.337 53 Y C 0.076 175.846 175.900 -0.215 0.000 1.039 53 Y CA -0.705 57.284 58.100 -0.185 0.000 1.109 53 Y CB 1.712 40.041 38.460 -0.218 0.000 1.201 53 Y HN 0.411 nan 8.280 nan 0.000 0.458 54 L N 2.598 123.642 121.223 -0.298 0.000 2.341 54 L HA 0.399 4.738 4.340 -0.001 0.000 0.278 54 L C 0.033 176.799 176.870 -0.173 0.000 1.005 54 L CA -0.964 53.694 54.840 -0.302 0.000 0.818 54 L CB 1.827 43.480 42.059 -0.676 0.000 1.259 54 L HN 0.625 nan 8.230 nan 0.000 0.418 55 E N 1.345 121.655 120.200 0.183 0.000 2.467 55 E HA -0.119 4.231 4.350 -0.001 0.000 0.264 55 E C 0.245 176.876 176.600 0.051 0.000 1.020 55 E CA -0.163 56.282 56.400 0.076 0.000 0.945 55 E CB 0.986 30.744 29.700 0.096 0.000 0.942 55 E HN 0.695 nan 8.360 nan 0.000 0.449 56 D N 4.060 124.529 120.400 0.114 0.000 2.158 56 D HA -0.272 4.367 4.640 -0.001 0.000 0.197 56 D C 1.755 178.126 176.300 0.118 0.000 0.995 56 D CA 1.889 56.029 54.000 0.232 0.000 0.846 56 D CB -0.741 40.134 40.800 0.124 0.000 0.941 56 D HN 0.651 nan 8.370 nan 0.000 0.456 57 I N -2.674 117.923 120.570 0.044 0.000 3.010 57 I HA 0.035 4.205 4.170 -0.001 0.000 0.271 57 I C 2.081 178.173 176.117 -0.042 0.000 1.293 57 I CA 0.852 62.170 61.300 0.032 0.000 1.452 57 I CB -0.487 37.557 38.000 0.074 0.000 1.082 57 I HN 0.015 nan 8.210 nan 0.000 0.484 58 A N 1.472 124.134 122.820 -0.264 0.000 1.969 58 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 58 A C 2.374 179.826 177.584 -0.220 0.000 1.169 58 A CA 1.726 53.282 52.037 -0.802 0.000 0.635 58 A CB -0.846 17.254 19.000 -1.500 0.000 0.810 58 A HN 0.362 nan 8.150 nan 0.000 0.445 59 V N -0.066 119.828 119.914 -0.033 0.000 2.255 59 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 59 V C 3.059 179.167 176.094 0.024 0.000 1.051 59 V CA 2.099 64.392 62.300 -0.012 0.000 1.018 59 V CB -1.276 30.493 31.823 -0.089 0.000 0.641 59 V HN 0.609 nan 8.190 nan 0.000 0.445 60 A N -0.920 121.915 122.820 0.024 0.000 1.933 60 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 60 A C 2.545 180.179 177.584 0.085 0.000 1.175 60 A CA 2.172 54.236 52.037 0.046 0.000 0.628 60 A CB -0.702 18.322 19.000 0.041 0.000 0.814 60 A HN 0.482 nan 8.150 nan 0.000 0.444 61 S N -0.502 115.272 115.700 0.122 0.000 2.355 61 S HA -0.054 4.415 4.470 -0.001 0.000 0.222 61 S C 1.820 176.558 174.600 0.231 0.000 1.031 61 S CA 1.411 59.737 58.200 0.209 0.000 0.993 61 S CB -0.398 63.039 63.200 0.396 0.000 0.859 61 S HN 0.496 nan 8.310 nan 0.000 0.453 62 L N 1.025 122.400 121.223 0.253 0.000 2.313 62 L HA 0.134 4.474 4.340 -0.001 0.000 0.214 62 L C 2.772 179.821 176.870 0.299 0.000 1.119 62 L CA 0.675 55.743 54.840 0.380 0.000 0.809 62 L CB -0.566 41.744 42.059 0.419 0.000 0.933 62 L HN 0.357 nan 8.230 nan 0.000 0.449 63 A N 0.729 123.647 122.820 0.164 0.000 1.908 63 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 63 A C 2.627 180.232 177.584 0.035 0.000 1.181 63 A CA 1.819 53.914 52.037 0.097 0.000 0.627 63 A CB -0.717 18.315 19.000 0.053 0.000 0.818 63 A HN 0.377 nan 8.150 nan 0.000 0.445 64 A N -0.243 122.584 122.820 0.012 0.000 1.896 64 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 64 A C 2.122 179.617 177.584 -0.149 0.000 1.206 64 A CA 2.299 54.307 52.037 -0.049 0.000 0.647 64 A CB -0.462 18.518 19.000 -0.034 0.000 0.828 64 A HN 0.593 nan 8.150 nan 0.000 0.455 65 K N -3.093 117.137 120.400 -0.283 0.000 2.308 65 K HA 0.047 4.366 4.320 -0.001 0.000 0.197 65 K C 0.928 177.078 176.600 -0.749 0.000 1.049 65 K CA 0.725 56.611 56.287 -0.668 0.000 0.991 65 K CB 0.123 31.939 32.500 -1.140 0.000 0.836 65 K HN 0.747 nan 8.250 nan 0.000 0.500 66 W N 1.783 123.109 121.300 0.043 0.000 2.862 66 W HA 0.261 4.921 4.660 0.000 0.000 0.376 66 W C 0.097 176.587 176.519 -0.048 0.000 1.028 66 W CA -0.875 56.463 57.345 -0.013 0.000 1.757 66 W CB 0.518 29.990 29.460 0.021 0.000 1.128 66 W HN -0.228 nan 8.180 nan 0.000 0.566 67 K N 0.954 121.418 120.400 0.106 0.000 2.401 67 K HA 0.334 4.653 4.320 -0.001 0.000 0.278 67 K C 1.352 177.967 176.600 0.026 0.000 1.018 67 K CA 1.374 57.692 56.287 0.052 0.000 0.981 67 K CB 0.553 33.066 32.500 0.022 0.000 0.933 67 K HN 0.196 nan 8.250 nan 0.000 0.477 68 G N 2.763 111.570 108.800 0.012 0.000 2.225 68 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.254 68 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.254 68 G C -0.246 174.653 174.900 -0.000 0.000 0.988 68 G CA 0.013 45.113 45.100 0.001 0.000 0.625 68 G HN 0.552 nan 8.290 nan 0.000 0.527 69 K N 1.774 122.180 120.400 0.009 0.000 2.218 69 K HA 0.479 4.798 4.320 -0.001 0.000 0.276 69 K C 1.041 177.608 176.600 -0.055 0.000 1.022 69 K CA 0.403 56.688 56.287 -0.004 0.000 0.946 69 K CB 1.447 33.970 32.500 0.037 0.000 1.000 69 K HN 0.605 nan 8.250 nan 0.000 0.468 70 S N 0.815 116.484 115.700 -0.052 0.000 2.600 70 S HA 0.071 4.540 4.470 -0.001 0.000 0.265 70 S C 1.197 175.735 174.600 -0.103 0.000 1.325 70 S CA -0.469 57.694 58.200 -0.062 0.000 1.002 70 S CB 1.196 64.373 63.200 -0.039 0.000 0.921 70 S HN 0.470 nan 8.310 nan 0.000 0.554 71 S N 1.270 116.917 115.700 -0.087 0.000 2.382 71 S HA -0.097 4.372 4.470 -0.001 0.000 0.228 71 S C 1.706 176.259 174.600 -0.077 0.000 1.027 71 S CA 1.578 59.720 58.200 -0.097 0.000 0.991 71 S CB -0.611 62.559 63.200 -0.051 0.000 0.823 71 S HN 0.831 nan 8.310 nan 0.000 0.469 72 E N 1.431 121.602 120.200 -0.050 0.000 2.110 72 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 72 E C 1.971 178.551 176.600 -0.033 0.000 0.988 72 E CA 1.026 57.408 56.400 -0.029 0.000 0.804 72 E CB -0.191 29.497 29.700 -0.020 0.000 0.745 72 E HN 0.621 nan 8.360 nan 0.000 0.458 73 E N 0.457 120.626 120.200 -0.051 0.000 2.046 73 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 73 E C 1.969 178.513 176.600 -0.093 0.000 0.982 73 E CA 0.640 57.015 56.400 -0.043 0.000 0.800 73 E CB -0.048 29.637 29.700 -0.025 0.000 0.756 73 E HN 0.193 nan 8.360 nan 0.000 0.449 74 L N 0.664 121.749 121.223 -0.230 0.000 2.012 74 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 74 L C 2.729 179.510 176.870 -0.149 0.000 1.073 74 L CA 0.709 55.248 54.840 -0.503 0.000 0.748 74 L CB -0.544 40.932 42.059 -0.972 0.000 0.891 74 L HN 0.293 nan 8.230 nan 0.000 0.431 75 L N 0.753 121.985 121.223 0.014 0.000 2.081 75 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 75 L C 2.301 179.291 176.870 0.199 0.000 1.080 75 L CA 1.945 56.913 54.840 0.215 0.000 0.754 75 L CB -0.542 41.575 42.059 0.096 0.000 0.893 75 L HN 0.441 nan 8.230 nan 0.000 0.433 76 E N -2.352 117.905 120.200 0.094 0.000 2.465 76 E HA 0.068 4.417 4.350 -0.001 0.000 0.191 76 E C -0.221 176.435 176.600 0.093 0.000 1.053 76 E CA 0.118 56.562 56.400 0.073 0.000 0.869 76 E CB -0.353 29.369 29.700 0.038 0.000 0.977 76 E HN 0.305 nan 8.360 nan 0.000 0.483 77 T N 1.753 116.380 114.554 0.121 0.000 2.853 77 T HA 0.268 4.618 4.350 -0.001 0.000 0.317 77 T C 1.033 175.837 174.700 0.174 0.000 1.059 77 T CA -0.483 61.681 62.100 0.106 0.000 0.954 77 T CB 0.914 69.789 68.868 0.011 0.000 0.994 77 T HN 0.130 nan 8.240 nan 0.000 0.479 78 L N 1.671 122.994 121.223 0.166 0.000 2.127 78 L HA -0.134 4.205 4.340 -0.001 0.000 0.211 78 L C 2.423 179.384 176.870 0.153 0.000 1.089 78 L CA 1.277 56.218 54.840 0.168 0.000 0.757 78 L CB -0.267 41.837 42.059 0.075 0.000 0.899 78 L HN 0.552 nan 8.230 nan 0.000 0.434 79 D N -0.094 120.408 120.400 0.171 0.000 2.178 79 D HA -0.263 4.376 4.640 -0.001 0.000 0.201 79 D C 2.007 178.415 176.300 0.180 0.000 0.980 79 D CA 1.004 55.157 54.000 0.255 0.000 0.842 79 D CB -0.051 41.017 40.800 0.448 0.000 0.948 79 D HN 0.304 nan 8.370 nan 0.000 0.472 80 F N -0.487 119.162 119.950 -0.502 0.000 2.102 80 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 80 F C 1.628 177.018 175.800 -0.683 0.000 1.105 80 F CA 1.320 58.573 58.000 -1.246 0.000 1.239 80 F CB -0.269 37.713 39.000 -1.696 0.000 0.991 80 F HN -0.000 nan 8.300 nan 0.000 0.474 81 Y N 0.383 120.421 120.300 -0.437 0.000 2.352 81 Y HA -0.065 4.484 4.550 -0.001 0.000 0.292 81 Y C 2.481 178.229 175.900 -0.254 0.000 1.136 81 Y CA 1.066 58.910 58.100 -0.427 0.000 1.227 81 Y CB -0.490 37.825 38.460 -0.241 0.000 0.991 81 Y HN -0.051 nan 8.280 nan 0.000 0.545 82 R N 0.055 120.541 120.500 -0.023 0.000 2.092 82 R HA -0.148 4.192 4.340 -0.001 0.000 0.231 82 R C 1.411 177.706 176.300 -0.009 0.000 1.119 82 R CA 1.520 57.624 56.100 0.007 0.000 0.970 82 R CB -0.335 30.001 30.300 0.060 0.000 0.864 82 R HN 0.369 nan 8.270 nan 0.000 0.440 83 D N 0.778 121.185 120.400 0.012 0.000 2.144 83 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 83 D C 1.945 178.254 176.300 0.015 0.000 0.984 83 D CA 1.003 55.053 54.000 0.083 0.000 0.834 83 D CB -0.074 40.917 40.800 0.318 0.000 0.955 83 D HN 0.215 nan 8.370 nan 0.000 0.465 84 I N 0.602 121.096 120.570 -0.126 0.000 2.202 84 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 84 I C 2.383 178.490 176.117 -0.017 0.000 1.091 84 I CA 0.676 61.964 61.300 -0.020 0.000 1.368 84 I CB -0.104 37.742 38.000 -0.257 0.000 1.058 84 I HN -0.055 nan 8.210 nan 0.000 0.410 85 I N 0.049 120.577 120.570 -0.070 0.000 2.179 85 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 85 I C 1.707 177.756 176.117 -0.112 0.000 1.088 85 I CA 1.422 62.678 61.300 -0.073 0.000 1.357 85 I CB -0.186 37.772 38.000 -0.070 0.000 1.051 85 I HN 0.082 nan 8.210 nan 0.000 0.409 86 S N 0.357 115.985 115.700 -0.121 0.000 2.575 86 S HA 0.266 4.736 4.470 -0.001 0.000 0.237 86 S C 0.725 175.175 174.600 -0.250 0.000 0.975 86 S CA -0.267 57.847 58.200 -0.143 0.000 0.960 86 S CB 0.207 63.370 63.200 -0.062 0.000 0.822 86 S HN 0.448 nan 8.310 nan 0.000 0.472 87 G N 3.377 111.903 108.800 -0.456 0.000 2.554 87 G HA2 0.250 4.210 3.960 -0.001 0.000 0.238 87 G HA3 0.250 4.210 3.960 -0.001 0.000 0.238 87 G C -2.176 172.152 174.900 -0.953 0.000 1.259 87 G CA -1.097 43.554 45.100 -0.749 0.000 0.843 87 G HN 0.090 nan 8.290 nan 0.000 0.582 88 P HA 0.160 nan 4.420 nan 0.000 0.232 88 P C -1.062 176.220 177.300 -0.029 0.000 1.738 88 P CA 0.170 63.159 63.100 -0.184 0.000 0.948 88 P CB -0.929 30.777 31.700 0.010 0.000 1.943 89 F N -3.005 116.983 119.950 0.063 0.000 2.719 89 F HA 0.539 5.065 4.527 -0.001 0.000 0.309 89 F C -0.519 175.335 175.800 0.091 0.000 1.138 89 F CA -2.018 56.026 58.000 0.073 0.000 0.943 89 F CB 0.831 39.880 39.000 0.083 0.000 1.304 89 F HN -0.226 nan 8.300 nan 0.000 0.445 90 E N 1.326 121.749 120.200 0.372 0.000 2.354 90 E HA 0.436 4.785 4.350 -0.001 0.000 0.269 90 E C -1.338 175.532 176.600 0.450 0.000 1.036 90 E CA -0.464 56.140 56.400 0.340 0.000 0.876 90 E CB 0.870 30.782 29.700 0.353 0.000 1.009 90 E HN 0.586 nan 8.360 nan 0.000 0.416 91 K N 2.759 123.335 120.400 0.293 0.000 2.316 91 K HA 0.482 4.802 4.320 -0.001 0.000 0.251 91 K C -1.368 175.281 176.600 0.081 0.000 0.934 91 K CA -0.772 55.640 56.287 0.208 0.000 0.802 91 K CB 1.693 34.283 32.500 0.151 0.000 1.171 91 K HN 0.237 nan 8.250 nan 0.000 0.426 92 L N 3.652 124.835 121.223 -0.067 0.000 2.372 92 L HA 0.553 4.893 4.340 -0.001 0.000 0.274 92 L C -1.635 175.301 176.870 0.110 0.000 0.988 92 L CA -0.409 54.361 54.840 -0.117 0.000 0.833 92 L CB 0.905 42.557 42.059 -0.678 0.000 1.236 92 L HN 0.638 nan 8.230 nan 0.000 0.410 93 I N 5.054 125.745 120.570 0.201 0.000 2.354 93 I HA 0.514 4.683 4.170 -0.001 0.000 0.292 93 I C -0.062 176.203 176.117 0.247 0.000 0.989 93 I CA -0.585 60.860 61.300 0.242 0.000 1.188 93 I CB 1.300 39.442 38.000 0.236 0.000 1.342 93 I HN 0.514 nan 8.210 nan 0.000 0.457 94 R N 5.031 125.644 120.500 0.188 0.000 2.393 94 R HA 0.568 4.907 4.340 -0.001 0.000 0.315 94 R C -0.664 175.645 176.300 0.015 0.000 0.952 94 R CA -0.464 55.556 56.100 -0.133 0.000 0.842 94 R CB 1.810 31.986 30.300 -0.205 0.000 1.163 94 R HN 0.847 nan 8.270 nan 0.000 0.450 95 G N 1.763 110.488 108.800 -0.126 0.000 2.368 95 G HA2 0.413 4.373 3.960 -0.001 0.000 0.320 95 G HA3 0.413 4.373 3.960 -0.001 0.000 0.320 95 G C -1.015 173.759 174.900 -0.210 0.000 1.158 95 G CA -0.235 44.834 45.100 -0.051 0.000 0.912 95 G HN 0.497 nan 8.290 nan 0.000 0.456 96 S N 0.982 116.635 115.700 -0.079 0.000 2.500 96 S HA 0.472 4.941 4.470 -0.001 0.000 0.301 96 S C -0.263 174.301 174.600 -0.061 0.000 1.092 96 S CA -0.756 57.380 58.200 -0.107 0.000 1.030 96 S CB 1.787 64.940 63.200 -0.078 0.000 1.031 96 S HN 0.466 nan 8.310 nan 0.000 0.483 97 K N 1.987 122.341 120.400 -0.076 0.000 2.298 97 K HA 0.386 4.705 4.320 -0.001 0.000 0.280 97 K C 0.632 177.246 176.600 0.022 0.000 1.032 97 K CA 0.008 56.286 56.287 -0.016 0.000 0.958 97 K CB 0.278 32.788 32.500 0.016 0.000 0.978 97 K HN 0.513 nan 8.250 nan 0.000 0.472 98 I N 1.345 121.933 120.570 0.032 0.000 2.810 98 I HA 0.038 4.207 4.170 -0.001 0.000 0.262 98 I C 0.485 176.580 176.117 -0.037 0.000 1.131 98 I CA 0.406 61.708 61.300 0.003 0.000 1.453 98 I CB 0.294 38.294 38.000 0.001 0.000 1.161 98 I HN 0.330 nan 8.210 nan 0.000 0.444 99 R N 1.269 121.737 120.500 -0.052 0.000 2.711 99 R HA 0.323 4.662 4.340 -0.001 0.000 0.284 99 R C -0.293 176.038 176.300 0.051 0.000 0.968 99 R CA -0.685 55.363 56.100 -0.086 0.000 0.924 99 R CB 1.863 31.957 30.300 -0.343 0.000 1.162 99 R HN 0.035 nan 8.270 nan 0.000 0.465 100 E N 2.759 122.995 120.200 0.059 0.000 2.414 100 E HA 0.112 4.461 4.350 -0.001 0.000 0.263 100 E C -1.082 175.629 176.600 0.184 0.000 1.000 100 E CA 0.179 56.648 56.400 0.115 0.000 0.914 100 E CB 0.554 30.301 29.700 0.078 0.000 0.948 100 E HN 0.319 nan 8.360 nan 0.000 0.444 101 L N 3.476 124.840 121.223 0.235 0.000 2.493 101 L HA 0.235 4.574 4.340 -0.001 0.000 0.265 101 L C -0.141 176.917 176.870 0.314 0.000 0.954 101 L CA -0.863 54.144 54.840 0.277 0.000 0.844 101 L CB 2.170 44.421 42.059 0.320 0.000 1.302 101 L HN 0.652 nan 8.230 nan 0.000 0.405 102 S N 0.845 116.681 115.700 0.227 0.000 2.608 102 S HA 0.290 4.760 4.470 -0.001 0.000 0.261 102 S C 1.198 175.980 174.600 0.304 0.000 1.314 102 S CA 0.044 58.345 58.200 0.170 0.000 0.992 102 S CB 1.460 64.717 63.200 0.095 0.000 0.935 102 S HN 0.793 nan 8.310 nan 0.000 0.564 103 G N 1.119 110.039 108.800 0.200 0.000 2.459 103 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.217 103 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.217 103 G C -1.057 174.053 174.900 0.350 0.000 1.183 103 G CA 0.786 46.126 45.100 0.400 0.000 0.776 103 G HN 0.653 nan 8.290 nan 0.000 0.552 104 P HA -0.033 nan 4.420 nan 0.000 0.215 104 P C 1.626 178.973 177.300 0.080 0.000 1.153 104 P CA 1.350 64.522 63.100 0.119 0.000 0.853 104 P CB 0.016 31.765 31.700 0.083 0.000 0.788 105 E N -1.740 118.525 120.200 0.109 0.000 2.051 105 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 105 E C 2.044 178.676 176.600 0.053 0.000 0.991 105 E CA 1.147 57.591 56.400 0.073 0.000 0.799 105 E CB -0.663 29.101 29.700 0.106 0.000 0.748 105 E HN 0.313 nan 8.360 nan 0.000 0.449 106 Y N 1.439 121.762 120.300 0.038 0.000 2.163 106 Y HA -0.213 4.336 4.550 -0.001 0.000 0.288 106 Y C 2.515 178.352 175.900 -0.104 0.000 1.136 106 Y CA 1.743 59.831 58.100 -0.020 0.000 1.147 106 Y CB -0.434 38.040 38.460 0.023 0.000 0.987 106 Y HN 0.030 nan 8.280 nan 0.000 0.509 107 S N 0.675 116.165 115.700 -0.350 0.000 2.423 107 S HA -0.213 4.256 4.470 -0.001 0.000 0.231 107 S C 2.178 176.585 174.600 -0.322 0.000 1.014 107 S CA 0.916 58.787 58.200 -0.548 0.000 0.965 107 S CB -0.684 62.187 63.200 -0.548 0.000 0.785 107 S HN 0.614 nan 8.310 nan 0.000 0.495 108 R N 1.682 122.057 120.500 -0.209 0.000 2.115 108 R HA -0.212 4.127 4.340 -0.001 0.000 0.239 108 R C 2.336 178.518 176.300 -0.197 0.000 1.133 108 R CA 2.050 58.058 56.100 -0.153 0.000 0.935 108 R CB -0.395 29.839 30.300 -0.110 0.000 0.853 108 R HN 0.386 nan 8.270 nan 0.000 0.433 109 K N -0.001 120.254 120.400 -0.242 0.000 2.057 109 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 109 K C 1.921 178.369 176.600 -0.255 0.000 1.049 109 K CA 1.636 57.785 56.287 -0.231 0.000 0.931 109 K CB -0.349 32.009 32.500 -0.236 0.000 0.714 109 K HN 0.141 nan 8.250 nan 0.000 0.440 110 V N 1.041 120.749 119.914 -0.344 0.000 2.287 110 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 110 V C 2.368 178.289 176.094 -0.288 0.000 1.053 110 V CA 2.283 64.397 62.300 -0.310 0.000 1.027 110 V CB -0.461 31.158 31.823 -0.340 0.000 0.646 110 V HN 0.378 nan 8.190 nan 0.000 0.447 111 M N -0.862 118.564 119.600 -0.290 0.000 2.159 111 M HA -0.193 4.287 4.480 -0.001 0.000 0.263 111 M C 2.206 178.356 176.300 -0.249 0.000 1.063 111 M CA 1.740 56.845 55.300 -0.324 0.000 1.110 111 M CB -0.560 31.910 32.600 -0.215 0.000 1.374 111 M HN 0.398 nan 8.290 nan 0.000 0.411 112 E N 0.545 120.623 120.200 -0.203 0.000 2.038 112 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 112 E C 1.770 178.261 176.600 -0.182 0.000 1.000 112 E CA 1.233 57.527 56.400 -0.176 0.000 0.803 112 E CB -0.151 29.458 29.700 -0.150 0.000 0.750 112 E HN 0.489 nan 8.360 nan 0.000 0.448 113 N N 0.334 118.929 118.700 -0.175 0.000 2.166 113 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 113 N C 1.862 177.291 175.510 -0.135 0.000 1.019 113 N CA 0.892 53.855 53.050 -0.145 0.000 0.856 113 N CB -0.574 37.828 38.487 -0.141 0.000 0.993 113 N HN 0.216 nan 8.380 nan 0.000 0.426 114 C N 0.067 119.255 119.300 -0.187 0.000 2.453 114 C HA 0.014 4.474 4.460 -0.001 0.000 0.277 114 C C 2.855 177.747 174.990 -0.164 0.000 1.262 114 C CA 0.218 59.139 59.018 -0.162 0.000 1.718 114 C CB -0.870 26.704 27.740 -0.275 0.000 2.031 114 C HN 0.213 nan 8.230 nan 0.000 0.480 115 V N 1.503 121.251 119.914 -0.277 0.000 2.407 115 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 115 V C 2.685 178.514 176.094 -0.440 0.000 1.055 115 V CA 2.189 64.190 62.300 -0.499 0.000 1.049 115 V CB -1.287 30.223 31.823 -0.521 0.000 0.662 115 V HN 0.607 nan 8.190 nan 0.000 0.455 116 A N -0.099 122.564 122.820 -0.263 0.000 1.902 116 A HA -0.295 4.024 4.320 -0.001 0.000 0.217 116 A C 2.136 179.633 177.584 -0.145 0.000 1.181 116 A CA 2.295 54.214 52.037 -0.197 0.000 0.623 116 A CB -0.838 18.076 19.000 -0.144 0.000 0.818 116 A HN 0.770 nan 8.150 nan 0.000 0.443 117 H N 0.048 119.025 119.070 -0.154 0.000 2.321 117 H HA -0.035 4.521 4.556 -0.001 0.000 0.300 117 H C 1.695 176.979 175.328 -0.073 0.000 1.087 117 H CA 2.007 58.005 56.048 -0.083 0.000 1.319 117 H CB -0.407 29.317 29.762 -0.063 0.000 1.379 117 H HN 0.341 nan 8.280 nan 0.000 0.501 118 L N 0.139 121.163 121.223 -0.331 0.000 2.042 118 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 118 L C 2.587 179.337 176.870 -0.200 0.000 1.076 118 L CA 1.807 56.478 54.840 -0.281 0.000 0.749 118 L CB -0.376 41.655 42.059 -0.047 0.000 0.893 118 L HN 0.312 nan 8.230 nan 0.000 0.432 119 K N -0.726 119.539 120.400 -0.225 0.000 2.057 119 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 119 K C 2.414 178.940 176.600 -0.123 0.000 1.050 119 K CA 1.403 57.615 56.287 -0.125 0.000 0.935 119 K CB -0.250 32.152 32.500 -0.164 0.000 0.715 119 K HN 0.112 nan 8.250 nan 0.000 0.439 120 S N 1.148 116.749 115.700 -0.165 0.000 2.365 120 S HA -0.131 4.339 4.470 -0.001 0.000 0.225 120 S C 1.805 176.340 174.600 -0.108 0.000 1.039 120 S CA 1.737 59.861 58.200 -0.127 0.000 1.033 120 S CB -0.241 62.893 63.200 -0.110 0.000 0.887 120 S HN 0.239 nan 8.310 nan 0.000 0.447 121 V N -1.093 118.705 119.914 -0.193 0.000 3.563 121 V HA 0.543 4.662 4.120 -0.001 0.000 0.299 121 V C 1.247 177.291 176.094 -0.085 0.000 1.290 121 V CA 0.329 62.549 62.300 -0.133 0.000 1.201 121 V CB -1.086 30.618 31.823 -0.197 0.000 1.045 121 V HN 0.691 nan 8.190 nan 0.000 0.425 122 G N 1.570 110.329 108.800 -0.068 0.000 2.249 122 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.273 122 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.273 122 G C 0.368 175.263 174.900 -0.008 0.000 1.036 122 G CA 0.782 45.867 45.100 -0.025 0.000 0.824 122 G HN 1.539 nan 8.290 nan 0.000 0.504 123 T N -3.583 110.966 114.554 -0.008 0.000 3.514 123 T HA 0.493 4.842 4.350 -0.001 0.000 0.259 123 T C -0.556 174.208 174.700 0.106 0.000 1.466 123 T CA -0.696 61.418 62.100 0.023 0.000 1.562 123 T CB 0.543 69.413 68.868 0.004 0.000 0.924 123 T HN 0.735 nan 8.240 nan 0.000 0.678 124 Y N 1.375 121.643 120.300 -0.054 0.000 2.584 124 Y HA 0.634 5.183 4.550 -0.001 0.000 0.358 124 Y C 0.459 176.342 175.900 -0.029 0.000 1.028 124 Y CA -1.257 56.817 58.100 -0.045 0.000 1.148 124 Y CB 0.477 38.903 38.460 -0.057 0.000 1.126 124 Y HN 0.609 nan 8.280 nan 0.000 0.658 125 G N 1.028 109.694 108.800 -0.223 0.000 2.531 125 G HA2 0.102 4.061 3.960 -0.001 0.000 0.281 125 G HA3 0.102 4.061 3.960 -0.001 0.000 0.281 125 G C 0.371 175.077 174.900 -0.323 0.000 1.382 125 G CA -0.283 44.687 45.100 -0.216 0.000 1.045 125 G HN 0.340 nan 8.290 nan 0.000 0.533 126 D N -0.110 120.171 120.400 -0.197 0.000 2.117 126 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 126 D C 2.691 178.900 176.300 -0.151 0.000 0.987 126 D CA 1.476 55.372 54.000 -0.173 0.000 0.829 126 D CB -0.461 40.282 40.800 -0.096 0.000 0.961 126 D HN 0.331 nan 8.370 nan 0.000 0.460 127 A N 1.112 123.866 122.820 -0.109 0.000 1.883 127 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 127 A C 2.110 179.655 177.584 -0.066 0.000 1.186 127 A CA 1.779 53.778 52.037 -0.062 0.000 0.624 127 A CB -0.486 18.492 19.000 -0.035 0.000 0.822 127 A HN 0.087 nan 8.150 nan 0.000 0.444 128 E N -0.105 120.022 120.200 -0.121 0.000 2.107 128 E HA 0.065 4.414 4.350 -0.001 0.000 0.191 128 E C 2.231 178.763 176.600 -0.114 0.000 0.982 128 E CA 1.200 57.554 56.400 -0.077 0.000 0.809 128 E CB -0.505 29.177 29.700 -0.030 0.000 0.756 128 E HN 0.572 nan 8.360 nan 0.000 0.459 129 A N 1.041 123.627 122.820 -0.389 0.000 1.902 129 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 129 A C 1.981 179.546 177.584 -0.032 0.000 1.181 129 A CA 1.690 53.568 52.037 -0.265 0.000 0.623 129 A CB -0.479 18.299 19.000 -0.370 0.000 0.818 129 A HN 0.213 nan 8.150 nan 0.000 0.443 130 E N -0.287 119.888 120.200 -0.041 0.000 2.110 130 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 130 E C 2.300 178.944 176.600 0.073 0.000 0.988 130 E CA 0.879 57.290 56.400 0.020 0.000 0.804 130 E CB -0.283 29.421 29.700 0.006 0.000 0.745 130 E HN 0.622 nan 8.360 nan 0.000 0.458 131 A N 1.153 124.019 122.820 0.076 0.000 1.902 131 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 131 A C 2.103 179.809 177.584 0.203 0.000 1.181 131 A CA 1.238 53.355 52.037 0.135 0.000 0.623 131 A CB -0.266 18.807 19.000 0.122 0.000 0.818 131 A HN 0.119 nan 8.150 nan 0.000 0.443 132 M N -0.968 118.733 119.600 0.168 0.000 2.296 132 M HA -0.098 4.382 4.480 -0.001 0.000 0.265 132 M C 2.114 178.554 176.300 0.233 0.000 1.064 132 M CA 1.509 56.910 55.300 0.169 0.000 1.109 132 M CB -1.052 31.625 32.600 0.127 0.000 1.396 132 M HN 0.579 nan 8.290 nan 0.000 0.430 133 Q N 0.662 120.574 119.800 0.187 0.000 2.137 133 Q HA -0.079 4.260 4.340 -0.001 0.000 0.198 133 Q C 1.956 178.083 176.000 0.212 0.000 0.960 133 Q CA 1.581 57.489 55.803 0.174 0.000 0.847 133 Q CB -0.123 28.684 28.738 0.114 0.000 0.915 133 Q HN 0.458 nan 8.270 nan 0.000 0.448 134 K N -0.977 119.552 120.400 0.214 0.000 2.057 134 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 134 K C 1.920 178.701 176.600 0.300 0.000 1.050 134 K CA 1.166 57.578 56.287 0.208 0.000 0.935 134 K CB -0.357 32.248 32.500 0.175 0.000 0.715 134 K HN 0.271 nan 8.250 nan 0.000 0.439 135 F N 1.155 121.233 119.950 0.214 0.000 2.046 135 F HA -0.269 4.257 4.527 -0.001 0.000 0.297 135 F C 2.098 178.150 175.800 0.420 0.000 1.123 135 F CA 1.894 60.091 58.000 0.327 0.000 1.199 135 F CB -0.418 38.757 39.000 0.291 0.000 0.972 135 F HN 0.118 nan 8.300 nan 0.000 0.474 136 A N 0.086 123.284 122.820 0.630 0.000 1.883 136 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 136 A C 2.090 179.879 177.584 0.342 0.000 1.186 136 A CA 1.885 54.194 52.037 0.455 0.000 0.624 136 A CB -0.871 18.297 19.000 0.281 0.000 0.822 136 A HN 0.477 nan 8.150 nan 0.000 0.444 137 E N -0.113 120.240 120.200 0.255 0.000 2.160 137 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 137 E C 2.257 178.947 176.600 0.149 0.000 0.991 137 E CA 1.224 57.725 56.400 0.169 0.000 0.810 137 E CB -0.575 29.203 29.700 0.130 0.000 0.742 137 E HN 0.608 nan 8.360 nan 0.000 0.466 138 A N -0.069 122.861 122.820 0.182 0.000 1.969 138 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 138 A C 1.828 179.379 177.584 -0.056 0.000 1.169 138 A CA 0.877 52.980 52.037 0.110 0.000 0.635 138 A CB -0.554 18.510 19.000 0.106 0.000 0.810 138 A HN 0.158 nan 8.150 nan 0.000 0.445 139 F N -0.123 119.821 119.950 -0.010 0.000 2.664 139 F HA 0.108 4.635 4.527 -0.001 0.000 0.296 139 F C 2.103 177.808 175.800 -0.157 0.000 1.125 139 F CA 0.728 58.627 58.000 -0.169 0.000 1.444 139 F CB 0.051 39.101 39.000 0.083 0.000 1.114 139 F HN 0.083 nan 8.300 nan 0.000 0.576 140 K N 0.557 121.019 120.400 0.104 0.000 2.044 140 K HA -0.151 4.168 4.320 -0.001 0.000 0.210 140 K C -0.698 175.876 176.600 -0.043 0.000 1.049 140 K CA 1.595 57.909 56.287 0.045 0.000 0.927 140 K CB -1.425 31.110 32.500 0.058 0.000 0.713 140 K HN 0.224 nan 8.250 nan 0.000 0.443 141 P HA 0.074 nan 4.420 nan 0.000 0.257 141 P C -0.391 176.775 177.300 -0.224 0.000 1.325 141 P CA 0.375 63.400 63.100 -0.125 0.000 0.850 141 P CB 0.284 31.927 31.700 -0.095 0.000 1.324 142 V N 0.999 120.706 119.914 -0.345 0.000 2.630 142 V HA 0.422 4.541 4.120 -0.001 0.000 0.305 142 V C 0.010 175.804 176.094 -0.500 0.000 1.046 142 V CA -0.594 61.366 62.300 -0.567 0.000 0.934 142 V CB 1.698 32.859 31.823 -1.103 0.000 1.003 142 V HN 0.038 nan 8.190 nan 0.000 0.451 143 N N 1.711 120.086 118.700 -0.542 0.000 2.238 143 N HA 0.572 5.311 4.740 -0.001 0.000 0.302 143 N C -1.603 173.615 175.510 -0.486 0.000 1.072 143 N CA -0.539 52.299 53.050 -0.352 0.000 0.792 143 N CB 1.594 39.986 38.487 -0.158 0.000 1.425 143 N HN 0.417 nan 8.380 nan 0.000 0.478 144 F N 2.782 122.720 119.950 -0.019 0.000 2.359 144 F HA 0.455 4.981 4.527 -0.001 0.000 0.370 144 F C -1.976 173.822 175.800 -0.003 0.000 1.077 144 F CA -1.685 56.302 58.000 -0.022 0.000 1.136 144 F CB 1.643 40.618 39.000 -0.042 0.000 1.387 144 F HN 0.300 nan 8.300 nan 0.000 0.468 145 P HA 0.126 nan 4.420 nan 0.000 0.274 145 P C -2.464 174.892 177.300 0.093 0.000 1.256 145 P CA -1.295 61.855 63.100 0.085 0.000 0.795 145 P CB 0.012 31.737 31.700 0.042 0.000 1.038 146 P HA -0.051 nan 4.420 nan 0.000 0.265 146 P C 0.829 178.153 177.300 0.041 0.000 1.193 146 P CA 1.196 64.322 63.100 0.042 0.000 0.765 146 P CB 0.077 31.788 31.700 0.018 0.000 0.823 147 G N 1.616 110.436 108.800 0.033 0.000 2.284 147 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.230 147 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.230 147 G C 0.445 175.370 174.900 0.042 0.000 1.021 147 G CA 0.162 45.276 45.100 0.024 0.000 0.619 147 G HN 0.878 nan 8.290 nan 0.000 0.510 148 A N 0.062 122.937 122.820 0.090 0.000 2.448 148 A HA 0.708 5.027 4.320 -0.001 0.000 0.239 148 A C 0.653 178.323 177.584 0.144 0.000 1.080 148 A CA 1.460 53.598 52.037 0.168 0.000 0.779 148 A CB 0.447 19.609 19.000 0.270 0.000 1.026 148 A HN 1.333 nan 8.150 nan 0.000 0.499 149 S N -1.168 114.643 115.700 0.184 0.000 2.627 149 S HA 0.624 5.094 4.470 -0.001 0.000 0.283 149 S C -0.971 173.671 174.600 0.071 0.000 1.127 149 S CA -0.503 57.671 58.200 -0.044 0.000 0.863 149 S CB 1.748 64.809 63.200 -0.231 0.000 1.121 149 S HN 1.377 nan 8.310 nan 0.000 0.479 150 V N 2.012 121.760 119.914 -0.276 0.000 2.604 150 V HA 0.745 4.865 4.120 -0.001 0.000 0.305 150 V C -2.080 173.717 176.094 -0.495 0.000 1.043 150 V CA -0.651 61.540 62.300 -0.182 0.000 0.888 150 V CB 1.171 32.859 31.823 -0.225 0.000 0.995 150 V HN 0.781 nan 8.190 nan 0.000 0.429 151 F N 6.315 126.068 119.950 -0.328 0.000 2.449 151 F HA 0.586 5.113 4.527 -0.001 0.000 0.342 151 F C -0.749 174.867 175.800 -0.308 0.000 1.127 151 F CA -0.448 57.414 58.000 -0.230 0.000 0.975 151 F CB 1.716 40.605 39.000 -0.185 0.000 1.146 151 F HN 0.442 nan 8.300 nan 0.000 0.444 152 Y N 2.853 123.230 120.300 0.129 0.000 2.353 152 Y HA 0.403 4.952 4.550 -0.001 0.000 0.340 152 Y C 0.326 176.283 175.900 0.095 0.000 0.972 152 Y CA -0.744 57.424 58.100 0.114 0.000 1.157 152 Y CB 1.068 39.624 38.460 0.159 0.000 1.157 152 Y HN 0.406 nan 8.280 nan 0.000 0.495 153 R N 3.880 124.495 120.500 0.191 0.000 2.233 153 R HA 0.188 4.527 4.340 -0.001 0.000 0.334 153 R C -0.727 175.663 176.300 0.150 0.000 1.037 153 R CA -0.460 55.721 56.100 0.135 0.000 0.920 153 R CB 0.613 30.961 30.300 0.081 0.000 1.137 153 R HN 0.752 nan 8.270 nan 0.000 0.492 154 Q N 3.431 123.321 119.800 0.150 0.000 2.406 154 Q HA 0.096 4.435 4.340 -0.001 0.000 0.242 154 Q C -0.889 175.178 176.000 0.112 0.000 1.036 154 Q CA -0.123 55.755 55.803 0.126 0.000 0.904 154 Q CB 1.160 29.957 28.738 0.099 0.000 1.244 154 Q HN 0.550 nan 8.270 nan 0.000 0.478 155 S N 4.496 120.255 115.700 0.098 0.000 2.565 155 S HA 0.303 4.772 4.470 -0.001 0.000 0.274 155 S C -1.600 173.030 174.600 0.050 0.000 1.309 155 S CA -1.437 56.813 58.200 0.084 0.000 1.043 155 S CB 0.852 64.097 63.200 0.074 0.000 0.939 155 S HN 0.616 nan 8.310 nan 0.000 0.504 156 P HA 0.054 nan 4.420 nan 0.000 0.237 156 P C -0.058 177.244 177.300 0.003 0.000 1.178 156 P CA 0.579 63.672 63.100 -0.013 0.000 0.766 156 P CB 0.007 31.687 31.700 -0.032 0.000 0.876 157 D N 0.004 120.418 120.400 0.024 0.000 2.325 157 D HA 0.163 4.802 4.640 -0.001 0.000 0.234 157 D C 1.395 177.712 176.300 0.029 0.000 1.122 157 D CA 0.438 54.453 54.000 0.025 0.000 0.850 157 D CB -0.568 40.250 40.800 0.030 0.000 0.921 157 D HN 0.160 nan 8.370 nan 0.000 0.513 158 G N 1.116 109.935 108.800 0.031 0.000 2.182 158 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.248 158 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.248 158 G C 0.153 175.086 174.900 0.055 0.000 1.042 158 G CA -0.216 44.908 45.100 0.040 0.000 0.775 158 G HN 0.378 nan 8.290 nan 0.000 0.501 159 I N -0.610 119.997 120.570 0.063 0.000 2.608 159 I HA 0.616 4.786 4.170 -0.001 0.000 0.295 159 I C -0.499 175.677 176.117 0.097 0.000 1.049 159 I CA -1.301 60.044 61.300 0.075 0.000 1.063 159 I CB 2.061 40.098 38.000 0.061 0.000 1.248 159 I HN 0.048 nan 8.210 nan 0.000 0.424 160 L N 4.873 126.170 121.223 0.123 0.000 2.316 160 L HA 0.710 5.049 4.340 -0.001 0.000 0.280 160 L C -0.090 176.856 176.870 0.127 0.000 1.006 160 L CA 0.057 54.994 54.840 0.162 0.000 0.836 160 L CB 1.316 43.522 42.059 0.246 0.000 1.221 160 L HN 0.613 nan 8.230 nan 0.000 0.418 161 G N 5.847 114.701 108.800 0.090 0.000 2.356 161 G HA2 0.567 4.526 3.960 -0.001 0.000 0.298 161 G HA3 0.567 4.526 3.960 -0.001 0.000 0.298 161 G C -1.071 173.799 174.900 -0.050 0.000 1.145 161 G CA -0.538 44.570 45.100 0.014 0.000 0.850 161 G HN 0.577 nan 8.290 nan 0.000 0.487 162 L N 1.795 122.905 121.223 -0.188 0.000 2.333 162 L HA 0.549 4.888 4.340 -0.001 0.000 0.280 162 L C -0.050 176.399 176.870 -0.701 0.000 1.004 162 L CA -0.541 54.022 54.840 -0.463 0.000 0.820 162 L CB 2.053 43.789 42.059 -0.538 0.000 1.247 162 L HN 0.428 nan 8.230 nan 0.000 0.416 163 S N 2.243 117.463 115.700 -0.800 0.000 2.548 163 S HA 0.750 5.219 4.470 -0.001 0.000 0.286 163 S C -1.023 173.099 174.600 -0.796 0.000 1.098 163 S CA -0.511 57.270 58.200 -0.699 0.000 0.930 163 S CB 1.710 64.740 63.200 -0.283 0.000 1.070 163 S HN 0.299 nan 8.310 nan 0.000 0.480 164 F N 1.097 121.032 119.950 -0.025 0.000 2.518 164 F HA 0.654 5.181 4.527 -0.001 0.000 0.323 164 F C 0.415 176.252 175.800 0.061 0.000 1.129 164 F CA -0.661 57.357 58.000 0.030 0.000 0.920 164 F CB 2.003 40.925 39.000 -0.130 0.000 1.160 164 F HN 0.485 nan 8.300 nan 0.000 0.440 165 S N 2.705 118.599 115.700 0.323 0.000 2.566 165 S HA 0.553 5.023 4.470 -0.001 0.000 0.298 165 S C -2.253 172.449 174.600 0.169 0.000 1.083 165 S CA -1.795 56.533 58.200 0.214 0.000 0.978 165 S CB 1.943 65.314 63.200 0.286 0.000 1.073 165 S HN 0.310 nan 8.310 nan 0.000 0.491 166 P HA 0.124 nan 4.420 nan 0.000 0.227 166 P C -0.327 177.016 177.300 0.071 0.000 1.161 166 P CA 0.664 63.802 63.100 0.062 0.000 0.788 166 P CB 0.081 31.797 31.700 0.027 0.000 0.822 167 D N -2.217 118.232 120.400 0.081 0.000 2.720 167 D HA 0.095 4.735 4.640 -0.001 0.000 0.232 167 D C 0.746 177.103 176.300 0.094 0.000 1.173 167 D CA -0.116 53.923 54.000 0.065 0.000 1.082 167 D CB -0.763 40.061 40.800 0.041 0.000 1.235 167 D HN -0.155 nan 8.370 nan 0.000 0.636 168 T N -2.820 111.774 114.554 0.067 0.000 3.122 168 T HA 0.222 4.572 4.350 -0.001 0.000 0.250 168 T C 0.535 175.360 174.700 0.207 0.000 1.067 168 T CA 0.065 62.215 62.100 0.083 0.000 0.966 168 T CB -0.870 67.968 68.868 -0.049 0.000 1.002 168 T HN 0.475 nan 8.240 nan 0.000 0.542 169 S N 1.317 117.095 115.700 0.131 0.000 2.565 169 S HA 0.547 5.016 4.470 -0.001 0.000 0.274 169 S C 0.104 174.636 174.600 -0.113 0.000 1.309 169 S CA -0.986 57.228 58.200 0.022 0.000 1.043 169 S CB 0.214 63.401 63.200 -0.021 0.000 0.939 169 S HN 0.414 nan 8.310 nan 0.000 0.504 170 I N 3.293 123.599 120.570 -0.439 0.000 2.505 170 I HA 0.196 4.366 4.170 -0.001 0.000 0.287 170 I C -2.055 173.769 176.117 -0.488 0.000 1.104 170 I CA -1.883 58.843 61.300 -0.956 0.000 1.387 170 I CB 0.043 37.545 38.000 -0.830 0.000 1.404 170 I HN 0.438 nan 8.210 nan 0.000 0.528 171 P HA -0.045 nan 4.420 nan 0.000 0.267 171 P C 0.568 177.747 177.300 -0.201 0.000 1.200 171 P CA -0.110 62.863 63.100 -0.212 0.000 0.772 171 P CB 0.507 32.114 31.700 -0.156 0.000 0.855 172 E N 2.587 122.707 120.200 -0.133 0.000 2.274 172 E HA -0.084 4.266 4.350 -0.001 0.000 0.194 172 E C -0.147 176.395 176.600 -0.097 0.000 0.996 172 E CA 0.925 57.260 56.400 -0.108 0.000 0.840 172 E CB 0.078 29.732 29.700 -0.077 0.000 0.772 172 E HN 0.359 nan 8.360 nan 0.000 0.491 173 K N 0.689 121.030 120.400 -0.098 0.000 2.375 173 K HA 0.323 4.642 4.320 -0.001 0.000 0.249 173 K C -0.892 175.641 176.600 -0.113 0.000 0.942 173 K CA -0.682 55.553 56.287 -0.086 0.000 0.806 173 K CB 2.253 34.716 32.500 -0.062 0.000 1.227 173 K HN 0.022 nan 8.250 nan 0.000 0.430 174 E N 0.396 120.529 120.200 -0.111 0.000 2.283 174 E HA 0.226 4.575 4.350 -0.001 0.000 0.271 174 E C 0.310 176.827 176.600 -0.138 0.000 1.031 174 E CA -0.356 55.951 56.400 -0.155 0.000 0.868 174 E CB 1.518 31.138 29.700 -0.134 0.000 1.094 174 E HN 0.710 nan 8.360 nan 0.000 0.401 175 A N 1.769 124.465 122.820 -0.207 0.000 1.975 175 A HA 0.323 4.643 4.320 -0.001 0.000 0.215 175 A C 0.680 178.221 177.584 -0.072 0.000 1.170 175 A CA 1.168 53.139 52.037 -0.110 0.000 0.656 175 A CB 0.232 19.198 19.000 -0.057 0.000 0.821 175 A HN 0.541 nan 8.150 nan 0.000 0.449 176 A N -1.238 121.511 122.820 -0.118 0.000 2.604 176 A HA 0.653 4.972 4.320 -0.001 0.000 0.295 176 A C -1.479 176.081 177.584 -0.039 0.000 1.067 176 A CA -0.446 51.562 52.037 -0.049 0.000 0.683 176 A CB 0.698 19.689 19.000 -0.014 0.000 1.281 176 A HN 0.266 nan 8.150 nan 0.000 0.407 177 L N 2.291 123.519 121.223 0.008 0.000 2.377 177 L HA 0.453 4.793 4.340 -0.001 0.000 0.270 177 L C -0.967 175.943 176.870 0.067 0.000 0.991 177 L CA -0.219 54.639 54.840 0.030 0.000 0.851 177 L CB 1.361 43.433 42.059 0.023 0.000 1.218 177 L HN 0.606 nan 8.230 nan 0.000 0.420 178 I N 3.257 123.889 120.570 0.104 0.000 2.291 178 I HA 0.118 4.287 4.170 -0.001 0.000 0.292 178 I C 0.300 176.484 176.117 0.113 0.000 1.064 178 I CA -0.184 61.199 61.300 0.137 0.000 1.269 178 I CB 0.739 38.874 38.000 0.224 0.000 1.418 178 I HN 0.585 nan 8.210 nan 0.000 0.485 179 E N 6.854 127.106 120.200 0.087 0.000 1.924 179 E HA 0.205 4.555 4.350 -0.001 0.000 0.261 179 E C -0.477 176.164 176.600 0.068 0.000 1.088 179 E CA -0.235 56.206 56.400 0.069 0.000 0.909 179 E CB 0.330 30.061 29.700 0.051 0.000 1.112 179 E HN 0.438 nan 8.360 nan 0.000 0.425 180 N N 3.006 121.752 118.700 0.076 0.000 2.697 180 N HA -0.002 4.738 4.740 -0.001 0.000 0.271 180 N C 0.275 175.827 175.510 0.071 0.000 1.149 180 N CA -0.220 52.872 53.050 0.069 0.000 0.939 180 N CB 1.444 39.978 38.487 0.079 0.000 1.534 180 N HN 0.082 nan 8.380 nan 0.000 0.556 181 K N 3.443 123.875 120.400 0.054 0.000 2.020 181 K HA -0.008 4.311 4.320 -0.001 0.000 0.212 181 K C 1.764 178.401 176.600 0.061 0.000 1.050 181 K CA 2.420 58.737 56.287 0.050 0.000 0.929 181 K CB -0.486 32.036 32.500 0.037 0.000 0.714 181 K HN 0.597 nan 8.250 nan 0.000 0.443 182 A N -0.075 122.784 122.820 0.065 0.000 1.883 182 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 182 A C 2.392 180.039 177.584 0.106 0.000 1.186 182 A CA 2.122 54.209 52.037 0.083 0.000 0.624 182 A CB -0.861 18.183 19.000 0.073 0.000 0.822 182 A HN 0.156 nan 8.150 nan 0.000 0.444 183 V N 0.997 120.973 119.914 0.103 0.000 2.548 183 V HA -0.210 3.909 4.120 -0.001 0.000 0.249 183 V C 2.932 179.094 176.094 0.112 0.000 1.055 183 V CA 2.102 64.468 62.300 0.109 0.000 1.065 183 V CB -0.852 31.045 31.823 0.124 0.000 0.681 183 V HN 0.844 nan 8.190 nan 0.000 0.462 184 S N 1.446 117.211 115.700 0.110 0.000 2.402 184 S HA -0.223 4.247 4.470 -0.001 0.000 0.233 184 S C 1.901 176.548 174.600 0.077 0.000 1.030 184 S CA 1.930 60.195 58.200 0.109 0.000 1.003 184 S CB -0.563 62.688 63.200 0.086 0.000 0.813 184 S HN 0.748 nan 8.310 nan 0.000 0.477 185 S N 0.475 116.204 115.700 0.049 0.000 2.524 185 S HA 0.601 5.071 4.470 -0.001 0.000 0.215 185 S C 1.830 176.397 174.600 -0.055 0.000 0.986 185 S CA 0.207 58.408 58.200 0.001 0.000 0.911 185 S CB -0.094 63.103 63.200 -0.005 0.000 0.805 185 S HN 0.710 nan 8.310 nan 0.000 0.501 186 A N 2.296 125.105 122.820 -0.018 0.000 1.883 186 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 186 A C 2.277 179.756 177.584 -0.176 0.000 1.186 186 A CA 1.993 53.982 52.037 -0.081 0.000 0.624 186 A CB -1.324 17.692 19.000 0.026 0.000 0.822 186 A HN 0.437 nan 8.150 nan 0.000 0.444 187 V N -0.311 119.517 119.914 -0.143 0.000 2.252 187 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 187 V C 2.508 178.469 176.094 -0.222 0.000 1.056 187 V CA 2.148 64.310 62.300 -0.231 0.000 1.022 187 V CB -0.887 30.727 31.823 -0.348 0.000 0.641 187 V HN 0.589 nan 8.190 nan 0.000 0.445 188 L N 0.280 121.404 121.223 -0.164 0.000 2.131 188 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 188 L C 2.363 179.135 176.870 -0.163 0.000 1.092 188 L CA 2.208 56.969 54.840 -0.133 0.000 0.759 188 L CB -0.761 41.252 42.059 -0.076 0.000 0.903 188 L HN 0.434 nan 8.230 nan 0.000 0.435 189 E N -0.565 119.501 120.200 -0.223 0.000 2.085 189 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 189 E C 2.083 178.523 176.600 -0.267 0.000 0.994 189 E CA 1.893 58.107 56.400 -0.310 0.000 0.801 189 E CB -0.395 28.929 29.700 -0.627 0.000 0.743 189 E HN 0.641 nan 8.360 nan 0.000 0.453 190 T N -2.176 112.231 114.554 -0.244 0.000 3.098 190 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 190 T C 1.692 176.307 174.700 -0.142 0.000 1.145 190 T CA 1.191 63.188 62.100 -0.172 0.000 1.092 190 T CB -0.142 68.628 68.868 -0.164 0.000 0.908 190 T HN 0.140 nan 8.240 nan 0.000 0.526 191 M N 0.294 119.805 119.600 -0.148 0.000 2.657 191 M HA 0.428 4.907 4.480 -0.001 0.000 0.262 191 M C 1.796 178.016 176.300 -0.133 0.000 1.213 191 M CA 0.712 55.939 55.300 -0.122 0.000 1.182 191 M CB 0.397 32.932 32.600 -0.109 0.000 1.303 191 M HN 0.372 nan 8.290 nan 0.000 0.501 192 I N -3.202 117.280 120.570 -0.147 0.000 4.310 192 I HA 0.466 4.636 4.170 -0.001 0.000 0.328 192 I C 0.712 176.695 176.117 -0.223 0.000 1.406 192 I CA -0.655 60.534 61.300 -0.185 0.000 1.174 192 I CB -0.192 37.754 38.000 -0.091 0.000 1.279 192 I HN -0.014 nan 8.210 nan 0.000 0.471 193 G N 1.014 109.700 108.800 -0.189 0.000 2.651 193 G HA2 0.088 4.047 3.960 -0.001 0.000 0.260 193 G HA3 0.088 4.047 3.960 -0.001 0.000 0.260 193 G C 0.526 175.289 174.900 -0.228 0.000 1.216 193 G CA -0.016 44.971 45.100 -0.189 0.000 0.913 193 G HN 0.384 nan 8.290 nan 0.000 0.535 194 E N -0.867 119.174 120.200 -0.265 0.000 2.097 194 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 194 E C 1.546 177.942 176.600 -0.339 0.000 1.000 194 E CA 1.228 57.420 56.400 -0.346 0.000 0.804 194 E CB -0.064 29.345 29.700 -0.485 0.000 0.740 194 E HN 0.571 nan 8.360 nan 0.000 0.454 195 H N -0.733 118.300 119.070 -0.062 0.000 2.547 195 H HA 0.250 4.806 4.556 -0.001 0.000 0.266 195 H C 0.102 175.382 175.328 -0.080 0.000 0.988 195 H CA 0.599 56.613 56.048 -0.058 0.000 1.147 195 H CB -0.150 29.594 29.762 -0.030 0.000 1.365 195 H HN 0.083 nan 8.280 nan 0.000 0.589 196 A N 1.019 123.813 122.820 -0.042 0.000 2.409 196 A HA 0.262 4.581 4.320 -0.001 0.000 0.267 196 A C 1.370 178.913 177.584 -0.070 0.000 1.127 196 A CA -0.259 51.737 52.037 -0.069 0.000 0.795 196 A CB 0.522 19.450 19.000 -0.121 0.000 1.061 196 A HN 0.124 nan 8.150 nan 0.000 0.502 197 V N 2.482 122.366 119.914 -0.050 0.000 2.446 197 V HA -0.060 4.060 4.120 -0.001 0.000 0.244 197 V C 1.363 177.416 176.094 -0.068 0.000 1.039 197 V CA 1.453 63.723 62.300 -0.049 0.000 1.045 197 V CB -0.520 31.286 31.823 -0.030 0.000 0.681 197 V HN 0.769 nan 8.190 nan 0.000 0.459 198 S N 2.989 118.649 115.700 -0.066 0.000 2.506 198 S HA 0.091 4.561 4.470 -0.001 0.000 0.291 198 S C -1.182 173.357 174.600 -0.103 0.000 1.230 198 S CA -0.329 57.824 58.200 -0.078 0.000 1.107 198 S CB 0.679 63.845 63.200 -0.057 0.000 0.942 198 S HN 0.452 nan 8.310 nan 0.000 0.502 199 P HA 0.055 nan 4.420 nan 0.000 0.261 199 P C 0.589 177.825 177.300 -0.107 0.000 1.268 199 P CA 0.135 63.160 63.100 -0.124 0.000 0.833 199 P CB 0.206 31.841 31.700 -0.109 0.000 1.231 200 D N 1.131 121.473 120.400 -0.096 0.000 2.104 200 D HA -0.206 4.433 4.640 -0.001 0.000 0.194 200 D C 1.934 178.189 176.300 -0.074 0.000 0.994 200 D CA 1.179 55.130 54.000 -0.083 0.000 0.830 200 D CB -1.203 39.545 40.800 -0.087 0.000 0.959 200 D HN 0.204 nan 8.370 nan 0.000 0.452 201 L N -0.109 121.064 121.223 -0.084 0.000 2.056 201 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 201 L C 2.721 179.575 176.870 -0.027 0.000 1.078 201 L CA 1.228 56.024 54.840 -0.072 0.000 0.749 201 L CB -0.329 41.678 42.059 -0.087 0.000 0.901 201 L HN -0.018 nan 8.230 nan 0.000 0.433 202 K N -0.102 120.251 120.400 -0.079 0.000 2.063 202 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 202 K C 2.231 178.903 176.600 0.120 0.000 1.048 202 K CA 1.306 57.554 56.287 -0.065 0.000 0.928 202 K CB -0.157 32.070 32.500 -0.456 0.000 0.713 202 K HN 0.274 nan 8.250 nan 0.000 0.442 203 R N 0.333 120.849 120.500 0.026 0.000 2.081 203 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 203 R C 2.570 178.905 176.300 0.059 0.000 1.131 203 R CA 1.471 57.597 56.100 0.044 0.000 0.960 203 R CB -0.584 29.712 30.300 -0.006 0.000 0.856 203 R HN 0.244 nan 8.270 nan 0.000 0.436 204 C N 0.854 120.174 119.300 0.035 0.000 2.413 204 C HA -0.089 4.370 4.460 -0.001 0.000 0.276 204 C C 2.623 177.660 174.990 0.079 0.000 1.236 204 C CA 0.627 59.662 59.018 0.029 0.000 1.735 204 C CB -0.936 26.795 27.740 -0.014 0.000 2.031 204 C HN 0.440 nan 8.230 nan 0.000 0.474 205 L N 1.053 122.356 121.223 0.133 0.000 2.042 205 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 205 L C 2.867 179.877 176.870 0.234 0.000 1.076 205 L CA 1.793 56.754 54.840 0.201 0.000 0.749 205 L CB -0.749 41.467 42.059 0.262 0.000 0.893 205 L HN 0.369 nan 8.230 nan 0.000 0.432 206 A N -0.314 122.646 122.820 0.232 0.000 1.930 206 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 206 A C 2.496 180.088 177.584 0.013 0.000 1.175 206 A CA 1.613 53.700 52.037 0.084 0.000 0.627 206 A CB -0.620 18.442 19.000 0.103 0.000 0.815 206 A HN 0.410 nan 8.150 nan 0.000 0.443 207 A N 0.450 123.294 122.820 0.040 0.000 1.898 207 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 207 A C 2.197 179.790 177.584 0.015 0.000 1.181 207 A CA 1.408 53.454 52.037 0.015 0.000 0.620 207 A CB -0.339 18.671 19.000 0.016 0.000 0.819 207 A HN 0.618 nan 8.150 nan 0.000 0.442 208 R N -0.943 119.582 120.500 0.041 0.000 2.265 208 R HA 0.287 4.627 4.340 -0.001 0.000 0.194 208 R C 1.420 177.742 176.300 0.037 0.000 0.931 208 R CA -0.026 56.096 56.100 0.038 0.000 1.032 208 R CB -0.290 30.048 30.300 0.063 0.000 0.980 208 R HN 0.296 nan 8.270 nan 0.000 0.497 209 L N 1.840 123.105 121.223 0.070 0.000 2.005 209 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 209 L C -0.477 176.394 176.870 0.002 0.000 1.072 209 L CA 1.809 56.696 54.840 0.078 0.000 0.744 209 L CB -1.883 40.296 42.059 0.200 0.000 0.895 209 L HN -0.015 nan 8.230 nan 0.000 0.433 210 P HA -0.217 nan 4.420 nan 0.000 0.217 210 P C 1.644 178.924 177.300 -0.034 0.000 1.162 210 P CA 2.266 65.341 63.100 -0.043 0.000 0.901 210 P CB -0.026 31.639 31.700 -0.058 0.000 0.793 211 A N -1.083 121.715 122.820 -0.037 0.000 1.940 211 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 211 A C 2.237 179.783 177.584 -0.062 0.000 1.176 211 A CA 1.604 53.616 52.037 -0.043 0.000 0.631 211 A CB -1.629 17.347 19.000 -0.039 0.000 0.814 211 A HN 0.133 nan 8.150 nan 0.000 0.446 212 L N -0.900 120.268 121.223 -0.091 0.000 2.109 212 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 212 L C 2.495 179.308 176.870 -0.094 0.000 1.086 212 L CA 0.785 55.538 54.840 -0.146 0.000 0.760 212 L CB -0.476 41.410 42.059 -0.288 0.000 0.910 212 L HN 0.367 nan 8.230 nan 0.000 0.437 213 L N 0.539 121.736 121.223 -0.044 0.000 2.093 213 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 213 L C 1.929 178.794 176.870 -0.007 0.000 1.085 213 L CA 1.112 55.951 54.840 -0.001 0.000 0.755 213 L CB -0.683 41.406 42.059 0.051 0.000 0.904 213 L HN 0.489 nan 8.230 nan 0.000 0.435 214 N N 0.671 119.361 118.700 -0.017 0.000 2.501 214 N HA -0.114 4.625 4.740 -0.001 0.000 0.195 214 N C 0.472 175.969 175.510 -0.022 0.000 1.213 214 N CA 0.021 53.062 53.050 -0.016 0.000 0.864 214 N CB -0.513 37.964 38.487 -0.017 0.000 0.999 214 N HN 0.569 nan 8.380 nan 0.000 0.454 215 E N 0.000 120.182 120.200 -0.030 0.000 2.725 215 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 215 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 215 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440