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 1n2b_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFGAXXXXXX YPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 I N 2.681 123.238 120.570 -0.023 0.000 2.575 3 I HA 0.279 4.449 4.170 0.000 0.000 0.285 3 I C -1.685 174.422 176.117 -0.017 0.000 1.085 3 I CA -1.443 59.835 61.300 -0.038 0.000 1.403 3 I CB 0.819 38.792 38.000 -0.045 0.000 1.409 3 I HN 0.478 nan 8.210 nan 0.000 0.557 4 P HA 0.120 nan 4.420 nan 0.000 0.270 4 P C -0.684 176.659 177.300 0.070 0.000 1.223 4 P CA -0.397 62.725 63.100 0.037 0.000 0.785 4 P CB 0.481 32.206 31.700 0.040 0.000 0.923 5 A N 1.833 124.704 122.820 0.086 0.000 2.462 5 A HA 0.382 4.702 4.320 0.000 0.000 0.243 5 A C -0.687 176.916 177.584 0.032 0.000 1.076 5 A CA 0.218 52.250 52.037 -0.008 0.000 0.773 5 A CB -0.688 18.255 19.000 -0.095 0.000 1.010 5 A HN 0.506 nan 8.150 nan 0.000 0.493 6 F N 3.546 123.356 119.950 -0.234 0.000 2.539 6 F HA 0.420 4.947 4.527 0.000 0.000 0.328 6 F C -0.722 174.919 175.800 -0.264 0.000 1.148 6 F CA -0.663 57.246 58.000 -0.153 0.000 0.940 6 F CB 1.389 40.382 39.000 -0.012 0.000 1.194 6 F HN 0.622 nan 8.300 nan 0.000 0.438 7 H N 6.440 125.088 119.070 -0.704 0.000 2.641 7 H HA 0.314 4.870 4.556 0.000 0.000 0.295 7 H C -2.495 172.310 175.328 -0.872 0.000 1.070 7 H CA -2.107 53.593 56.048 -0.580 0.000 1.257 7 H CB 0.893 30.475 29.762 -0.299 0.000 1.393 7 H HN 0.356 nan 8.280 nan 0.000 0.464 8 P HA -0.029 nan 4.420 nan 0.000 0.265 8 P C 1.157 178.362 177.300 -0.157 0.000 1.187 8 P CA 1.167 64.078 63.100 -0.315 0.000 0.766 8 P CB 0.608 32.295 31.700 -0.023 0.000 0.820 9 G N 0.929 109.692 108.800 -0.061 0.000 2.212 9 G HA2 -0.260 3.700 3.960 0.000 0.000 0.266 9 G HA3 -0.260 3.700 3.960 0.000 0.000 0.266 9 G C 0.066 174.940 174.900 -0.044 0.000 0.978 9 G CA 0.114 45.197 45.100 -0.028 0.000 0.632 9 G HN 0.571 nan 8.290 nan 0.000 0.537 10 E N -1.098 119.050 120.200 -0.087 0.000 2.299 10 E HA 0.654 5.005 4.350 0.000 0.000 0.260 10 E C -0.690 175.888 176.600 -0.038 0.000 0.944 10 E CA -1.218 55.144 56.400 -0.064 0.000 0.815 10 E CB 1.781 31.436 29.700 -0.075 0.000 1.252 10 E HN 0.145 nan 8.360 nan 0.000 0.418 11 L N 2.495 123.706 121.223 -0.020 0.000 2.295 11 L HA 0.217 4.557 4.340 0.000 0.000 0.288 11 L C -0.922 175.934 176.870 -0.024 0.000 1.079 11 L CA -0.009 54.833 54.840 0.003 0.000 0.830 11 L CB -0.035 42.024 42.059 -0.001 0.000 1.200 11 L HN 0.336 nan 8.230 nan 0.000 0.438 12 N N 4.890 123.586 118.700 -0.006 0.000 2.426 12 N HA 0.267 5.007 4.740 0.000 0.000 0.257 12 N C -1.086 174.237 175.510 -0.311 0.000 1.002 12 N CA -0.392 52.572 53.050 -0.144 0.000 0.942 12 N CB 1.994 40.494 38.487 0.020 0.000 1.112 12 N HN 0.328 nan 8.380 nan 0.000 0.499 13 V N 3.745 123.419 119.914 -0.400 0.000 2.394 13 V HA 0.366 4.486 4.120 0.000 0.000 0.282 13 V C -0.815 174.995 176.094 -0.472 0.000 1.031 13 V CA -0.519 61.604 62.300 -0.295 0.000 0.881 13 V CB 0.078 31.835 31.823 -0.110 0.000 0.982 13 V HN 0.486 nan 8.190 nan 0.000 0.451 14 Y N 1.941 122.334 120.300 0.155 0.000 2.391 14 Y HA 0.401 4.951 4.550 0.000 0.000 0.341 14 Y C 1.067 177.122 175.900 0.259 0.000 0.965 14 Y CA -0.549 57.653 58.100 0.170 0.000 1.067 14 Y CB 2.427 40.970 38.460 0.139 0.000 1.199 14 Y HN 0.505 nan 8.280 nan 0.000 0.450 15 S N 1.200 117.094 115.700 0.323 0.000 2.497 15 S HA 0.259 4.729 4.470 0.000 0.000 0.218 15 S C 0.679 175.460 174.600 0.301 0.000 1.023 15 S CA 0.028 58.369 58.200 0.234 0.000 0.913 15 S CB 0.276 63.541 63.200 0.109 0.000 0.800 15 S HN 0.672 nan 8.310 nan 0.000 0.505 16 A N 2.496 125.486 122.820 0.285 0.000 2.320 16 A HA 0.524 4.844 4.320 0.000 0.000 0.287 16 A C -1.723 175.979 177.584 0.196 0.000 1.181 16 A CA -1.411 50.747 52.037 0.202 0.000 0.831 16 A CB 0.307 19.373 19.000 0.109 0.000 1.102 16 A HN 0.063 nan 8.150 nan 0.000 0.513 17 P HA -0.165 nan 4.420 nan 0.000 0.215 17 P C 1.806 179.003 177.300 -0.172 0.000 1.157 17 P CA 2.089 65.174 63.100 -0.025 0.000 0.874 17 P CB 0.179 31.905 31.700 0.043 0.000 0.790 18 G N -0.371 108.376 108.800 -0.089 0.000 2.442 18 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 18 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 18 G C 1.232 176.041 174.900 -0.152 0.000 1.141 18 G CA 1.120 46.155 45.100 -0.109 0.000 0.763 18 G HN 0.190 nan 8.290 nan 0.000 0.554 19 D N -0.221 120.100 120.400 -0.132 0.000 2.084 19 D HA -0.091 4.549 4.640 0.000 0.000 0.196 19 D C 2.586 178.625 176.300 -0.435 0.000 0.985 19 D CA 0.913 54.794 54.000 -0.197 0.000 0.826 19 D CB -0.719 40.054 40.800 -0.045 0.000 0.978 19 D HN 0.126 nan 8.370 nan 0.000 0.456 20 V N 0.639 120.264 119.914 -0.481 0.000 2.515 20 V HA -0.158 3.963 4.120 0.000 0.000 0.250 20 V C 2.102 177.906 176.094 -0.484 0.000 1.058 20 V CA 1.912 63.838 62.300 -0.624 0.000 1.064 20 V CB -0.418 30.999 31.823 -0.676 0.000 0.675 20 V HN 0.180 nan 8.190 nan 0.000 0.461 21 A N -0.327 122.253 122.820 -0.400 0.000 1.877 21 A HA -0.223 4.097 4.320 0.000 0.000 0.216 21 A C 1.972 179.408 177.584 -0.246 0.000 1.186 21 A CA 2.008 53.871 52.037 -0.290 0.000 0.620 21 A CB -0.687 18.177 19.000 -0.227 0.000 0.822 21 A HN 0.604 nan 8.150 nan 0.000 0.443 22 D N -0.307 119.949 120.400 -0.241 0.000 2.117 22 D HA -0.085 4.555 4.640 0.000 0.000 0.198 22 D C 2.106 178.268 176.300 -0.231 0.000 0.982 22 D CA 1.418 55.298 54.000 -0.199 0.000 0.828 22 D CB -0.448 40.255 40.800 -0.162 0.000 0.967 22 D HN 0.219 nan 8.370 nan 0.000 0.464 23 V N 0.763 120.480 119.914 -0.328 0.000 2.358 23 V HA -0.210 3.910 4.120 0.000 0.000 0.246 23 V C 2.617 178.510 176.094 -0.336 0.000 1.047 23 V CA 1.809 63.896 62.300 -0.354 0.000 1.035 23 V CB -0.566 30.940 31.823 -0.528 0.000 0.658 23 V HN 0.193 nan 8.190 nan 0.000 0.452 24 S N -0.102 115.406 115.700 -0.320 0.000 2.359 24 S HA -0.285 4.185 4.470 0.000 0.000 0.224 24 S C 2.250 176.730 174.600 -0.200 0.000 1.035 24 S CA 2.125 60.170 58.200 -0.257 0.000 1.018 24 S CB -0.357 62.708 63.200 -0.225 0.000 0.876 24 S HN 0.568 nan 8.310 nan 0.000 0.448 25 R N 0.502 120.895 120.500 -0.178 0.000 2.081 25 R HA -0.049 4.291 4.340 0.000 0.000 0.235 25 R C 2.377 178.602 176.300 -0.125 0.000 1.131 25 R CA 1.495 57.515 56.100 -0.133 0.000 0.960 25 R CB -0.766 29.463 30.300 -0.119 0.000 0.856 25 R HN 0.469 nan 8.270 nan 0.000 0.436 26 A N 1.051 123.786 122.820 -0.142 0.000 1.902 26 A HA -0.111 4.210 4.320 0.000 0.000 0.217 26 A C 2.211 179.716 177.584 -0.131 0.000 1.181 26 A CA 1.195 53.160 52.037 -0.121 0.000 0.623 26 A CB -0.483 18.446 19.000 -0.119 0.000 0.818 26 A HN 0.364 nan 8.150 nan 0.000 0.443 27 L N -1.420 119.687 121.223 -0.195 0.000 2.056 27 L HA -0.141 4.199 4.340 0.000 0.000 0.207 27 L C 2.741 179.533 176.870 -0.129 0.000 1.078 27 L CA 1.535 56.252 54.840 -0.204 0.000 0.749 27 L CB -0.387 41.466 42.059 -0.343 0.000 0.901 27 L HN 0.366 nan 8.230 nan 0.000 0.433 28 R N 0.694 121.124 120.500 -0.118 0.000 2.105 28 R HA -0.153 4.187 4.340 0.000 0.000 0.239 28 R C 2.114 178.378 176.300 -0.059 0.000 1.135 28 R CA 1.520 57.572 56.100 -0.079 0.000 0.967 28 R CB -0.472 29.783 30.300 -0.075 0.000 0.861 28 R HN 0.277 nan 8.270 nan 0.000 0.442 29 L N -0.254 120.931 121.223 -0.063 0.000 2.156 29 L HA -0.068 4.272 4.340 0.000 0.000 0.208 29 L C 1.925 178.774 176.870 -0.035 0.000 1.095 29 L CA 1.618 56.431 54.840 -0.045 0.000 0.770 29 L CB -0.591 41.440 42.059 -0.046 0.000 0.914 29 L HN 0.404 nan 8.230 nan 0.000 0.439 30 T N -3.191 111.339 114.554 -0.040 0.000 3.194 30 T HA 0.208 4.558 4.350 0.000 0.000 0.251 30 T C 1.249 175.941 174.700 -0.013 0.000 1.132 30 T CA 0.452 62.539 62.100 -0.022 0.000 1.028 30 T CB 0.191 69.049 68.868 -0.017 0.000 0.976 30 T HN 0.488 nan 8.240 nan 0.000 0.535 31 G N 1.144 109.933 108.800 -0.019 0.000 2.131 31 G HA2 -0.155 3.805 3.960 0.000 0.000 0.201 31 G HA3 -0.155 3.805 3.960 0.000 0.000 0.201 31 G C -0.068 174.827 174.900 -0.008 0.000 1.000 31 G CA -0.597 44.497 45.100 -0.009 0.000 0.680 31 G HN 0.599 nan 8.290 nan 0.000 0.514 32 R N -0.425 120.061 120.500 -0.023 0.000 2.732 32 R HA 0.659 4.999 4.340 0.000 0.000 0.278 32 R C -0.336 175.950 176.300 -0.023 0.000 0.976 32 R CA -0.923 55.163 56.100 -0.022 0.000 0.963 32 R CB 1.150 31.422 30.300 -0.046 0.000 1.150 32 R HN 0.085 nan 8.270 nan 0.000 0.478 33 R N 1.326 121.821 120.500 -0.008 0.000 2.310 33 R HA 0.311 4.651 4.340 0.000 0.000 0.324 33 R C -0.616 175.687 176.300 0.005 0.000 0.955 33 R CA -0.810 55.292 56.100 0.003 0.000 0.830 33 R CB 1.607 31.921 30.300 0.024 0.000 1.154 33 R HN 0.292 nan 8.270 nan 0.000 0.458 34 V N 5.327 125.237 119.914 -0.006 0.000 2.488 34 V HA 0.241 4.362 4.120 0.000 0.000 0.277 34 V C 0.554 176.676 176.094 0.046 0.000 1.046 34 V CA 0.008 62.303 62.300 -0.008 0.000 0.986 34 V CB 0.964 32.762 31.823 -0.042 0.000 0.989 34 V HN 0.510 nan 8.190 nan 0.000 0.475 35 M N 6.098 125.737 119.600 0.066 0.000 2.294 35 M HA 0.528 5.009 4.480 0.000 0.000 0.335 35 M C -0.893 175.479 176.300 0.119 0.000 1.079 35 M CA -0.809 54.589 55.300 0.162 0.000 0.982 35 M CB 1.559 34.227 32.600 0.113 0.000 1.651 35 M HN 0.509 nan 8.290 nan 0.000 0.437 36 L N 3.969 125.302 121.223 0.182 0.000 2.341 36 L HA 0.691 5.031 4.340 0.000 0.000 0.278 36 L C -1.251 175.685 176.870 0.111 0.000 1.005 36 L CA -0.420 54.486 54.840 0.110 0.000 0.818 36 L CB 1.660 43.765 42.059 0.078 0.000 1.259 36 L HN 0.469 nan 8.230 nan 0.000 0.418 37 V N 6.811 126.748 119.914 0.039 0.000 2.305 37 V HA 0.431 4.551 4.120 0.000 0.000 0.275 37 V C -2.282 173.809 176.094 -0.004 0.000 1.020 37 V CA -1.305 60.984 62.300 -0.018 0.000 0.811 37 V CB 1.244 33.048 31.823 -0.032 0.000 1.031 37 V HN 0.709 nan 8.190 nan 0.000 0.439 38 P HA 0.387 nan 4.420 nan 0.000 0.282 38 P C -0.113 177.269 177.300 0.135 0.000 1.262 38 P CA 0.224 63.367 63.100 0.073 0.000 0.773 38 P CB 0.991 32.768 31.700 0.128 0.000 0.879 39 T N -0.318 114.338 114.554 0.171 0.000 2.838 39 T HA 0.578 4.928 4.350 0.000 0.000 0.292 39 T C 0.207 175.015 174.700 0.180 0.000 1.113 39 T CA -0.799 61.424 62.100 0.204 0.000 1.008 39 T CB 1.143 70.116 68.868 0.175 0.000 1.259 39 T HN 0.145 nan 8.240 nan 0.000 0.520 40 M N 1.160 120.875 119.600 0.192 0.000 2.596 40 M HA 0.397 4.877 4.480 0.000 0.000 0.364 40 M C 1.003 177.433 176.300 0.217 0.000 1.158 40 M CA -0.047 55.341 55.300 0.146 0.000 0.940 40 M CB 0.191 32.831 32.600 0.067 0.000 1.388 40 M HN 1.270 nan 8.290 nan 0.000 0.522 41 G N 1.366 110.228 108.800 0.104 0.000 2.681 41 G HA2 -0.023 3.937 3.960 0.000 0.000 0.220 41 G HA3 -0.023 3.937 3.960 0.000 0.000 0.220 41 G C 0.152 175.024 174.900 -0.047 0.000 1.353 41 G CA -0.202 44.913 45.100 0.025 0.000 0.872 41 G HN 1.146 nan 8.290 nan 0.000 0.557 42 A N -1.873 120.903 122.820 -0.074 0.000 2.519 42 A HA -0.018 4.302 4.320 0.000 0.000 0.297 42 A C 0.726 178.165 177.584 -0.241 0.000 1.472 42 A CA 1.666 53.642 52.037 -0.102 0.000 0.739 42 A CB -2.057 16.898 19.000 -0.075 0.000 1.096 42 A HN 1.898 nan 8.150 nan 0.000 0.414 43 L N 1.218 122.222 121.223 -0.364 0.000 2.453 43 L HA 0.554 4.894 4.340 0.000 0.000 0.272 43 L C 0.910 177.686 176.870 -0.157 0.000 1.182 43 L CA 0.118 54.601 54.840 -0.595 0.000 0.858 43 L CB 0.259 42.090 42.059 -0.380 0.000 1.120 43 L HN 0.844 nan 8.230 nan 0.000 0.474 44 H N -0.432 118.766 119.070 0.213 0.000 2.949 44 H HA 0.371 4.927 4.556 0.000 0.000 0.310 44 H C 0.258 175.704 175.328 0.198 0.000 1.405 44 H CA -0.964 55.196 56.048 0.186 0.000 1.253 44 H CB 0.442 30.298 29.762 0.157 0.000 1.932 44 H HN 0.294 nan 8.280 nan 0.000 0.602 45 E N 0.314 120.744 120.200 0.384 0.000 2.219 45 E HA -0.124 4.226 4.350 0.000 0.000 0.198 45 E C 2.083 178.839 176.600 0.259 0.000 0.998 45 E CA 1.397 57.940 56.400 0.238 0.000 0.818 45 E CB -0.778 29.008 29.700 0.143 0.000 0.741 45 E HN 0.850 nan 8.360 nan 0.000 0.477 46 G N 0.479 109.574 108.800 0.491 0.000 2.421 46 G HA2 -0.272 3.689 3.960 0.000 0.000 0.216 46 G HA3 -0.272 3.689 3.960 0.000 0.000 0.216 46 G C 1.217 176.130 174.900 0.022 0.000 1.171 46 G CA 1.111 46.358 45.100 0.245 0.000 0.775 46 G HN 0.360 nan 8.290 nan 0.000 0.543 47 H N 0.291 119.318 119.070 -0.072 0.000 2.387 47 H HA 0.098 4.654 4.556 0.000 0.000 0.299 47 H C 2.579 177.887 175.328 -0.032 0.000 1.090 47 H CA 0.977 56.974 56.048 -0.085 0.000 1.332 47 H CB -0.206 29.459 29.762 -0.161 0.000 1.386 47 H HN 0.239 nan 8.280 nan 0.000 0.516 48 L N -0.095 121.204 121.223 0.126 0.000 2.131 48 L HA -0.129 4.211 4.340 0.000 0.000 0.210 48 L C 2.639 179.531 176.870 0.038 0.000 1.092 48 L CA 0.815 55.695 54.840 0.067 0.000 0.759 48 L CB -0.578 41.521 42.059 0.066 0.000 0.903 48 L HN 0.365 nan 8.230 nan 0.000 0.435 49 A N 0.492 123.343 122.820 0.052 0.000 1.930 49 A HA -0.120 4.200 4.320 0.000 0.000 0.217 49 A C 2.260 179.852 177.584 0.014 0.000 1.175 49 A CA 1.163 53.223 52.037 0.039 0.000 0.627 49 A CB -0.509 18.527 19.000 0.061 0.000 0.815 49 A HN 0.356 nan 8.150 nan 0.000 0.443 50 L N -0.653 120.578 121.223 0.014 0.000 2.017 50 L HA -0.152 4.188 4.340 0.000 0.000 0.208 50 L C 2.496 179.260 176.870 -0.176 0.000 1.073 50 L CA 1.103 55.931 54.840 -0.020 0.000 0.745 50 L CB -0.852 41.216 42.059 0.014 0.000 0.894 50 L HN 0.217 nan 8.230 nan 0.000 0.432 51 V N 0.128 119.975 119.914 -0.112 0.000 2.332 51 V HA -0.283 3.837 4.120 0.000 0.000 0.248 51 V C 2.658 178.650 176.094 -0.170 0.000 1.055 51 V CA 1.831 64.042 62.300 -0.148 0.000 1.038 51 V CB -0.620 31.168 31.823 -0.058 0.000 0.651 51 V HN 0.411 nan 8.190 nan 0.000 0.450 52 R N -0.069 120.370 120.500 -0.102 0.000 2.115 52 R HA -0.056 4.284 4.340 0.000 0.000 0.230 52 R C 2.396 178.630 176.300 -0.109 0.000 1.111 52 R CA 1.285 57.338 56.100 -0.078 0.000 0.976 52 R CB -0.533 29.750 30.300 -0.027 0.000 0.870 52 R HN 0.545 nan 8.270 nan 0.000 0.445 53 A N 1.217 123.950 122.820 -0.146 0.000 1.902 53 A HA -0.103 4.218 4.320 0.000 0.000 0.217 53 A C 2.351 179.742 177.584 -0.323 0.000 1.181 53 A CA 1.667 53.632 52.037 -0.120 0.000 0.623 53 A CB -0.636 18.377 19.000 0.022 0.000 0.818 53 A HN 0.381 nan 8.150 nan 0.000 0.443 54 A N -0.574 121.773 122.820 -0.789 0.000 1.898 54 A HA -0.124 4.196 4.320 0.000 0.000 0.216 54 A C 2.134 179.548 177.584 -0.284 0.000 1.181 54 A CA 1.785 53.300 52.037 -0.870 0.000 0.620 54 A CB -0.425 17.996 19.000 -0.965 0.000 0.819 54 A HN 0.486 nan 8.150 nan 0.000 0.442 55 K N -0.514 119.764 120.400 -0.204 0.000 2.147 55 K HA -0.114 4.206 4.320 0.000 0.000 0.205 55 K C 2.225 178.799 176.600 -0.043 0.000 1.049 55 K CA 1.166 57.399 56.287 -0.090 0.000 0.936 55 K CB -0.144 32.316 32.500 -0.066 0.000 0.722 55 K HN 0.409 nan 8.250 nan 0.000 0.446 56 R N 0.338 120.815 120.500 -0.038 0.000 2.152 56 R HA -0.055 4.285 4.340 0.000 0.000 0.232 56 R C 0.429 176.743 176.300 0.023 0.000 1.117 56 R CA 0.449 56.550 56.100 0.002 0.000 0.981 56 R CB -0.149 30.161 30.300 0.017 0.000 0.870 56 R HN -0.031 nan 8.270 nan 0.000 0.451 57 V N 3.714 123.649 119.914 0.035 0.000 2.493 57 V HA 0.025 4.146 4.120 0.000 0.000 0.292 57 V C -2.025 174.092 176.094 0.038 0.000 1.016 57 V CA -1.110 61.225 62.300 0.058 0.000 1.097 57 V CB 0.555 32.437 31.823 0.099 0.000 0.947 57 V HN 0.052 nan 8.190 nan 0.000 0.479 58 P HA 0.184 nan 4.420 nan 0.000 0.264 58 P C 0.962 178.278 177.300 0.026 0.000 1.193 58 P CA 1.343 64.459 63.100 0.027 0.000 0.763 58 P CB 0.531 32.246 31.700 0.025 0.000 0.810 59 G N 1.955 110.769 108.800 0.024 0.000 2.184 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 59 G C 0.361 175.273 174.900 0.021 0.000 0.975 59 G CA 0.270 45.384 45.100 0.022 0.000 0.642 59 G HN 0.799 nan 8.290 nan 0.000 0.536 60 S N -1.089 114.625 115.700 0.023 0.000 2.568 60 S HA 0.537 5.007 4.470 0.000 0.000 0.282 60 S C 0.207 174.819 174.600 0.019 0.000 1.338 60 S CA 0.124 58.336 58.200 0.020 0.000 1.045 60 S CB 2.344 65.551 63.200 0.012 0.000 0.873 60 S HN 1.668 nan 8.310 nan 0.000 0.516 61 V N 3.801 123.721 119.914 0.009 0.000 2.483 61 V HA 0.550 4.670 4.120 0.000 0.000 0.297 61 V C -0.791 175.308 176.094 0.008 0.000 1.027 61 V CA -0.731 61.577 62.300 0.014 0.000 0.855 61 V CB 1.693 33.489 31.823 -0.046 0.000 0.995 61 V HN 0.912 nan 8.190 nan 0.000 0.424 62 V N 7.416 127.343 119.914 0.023 0.000 2.407 62 V HA 0.442 4.563 4.120 0.000 0.000 0.278 62 V C -0.045 176.072 176.094 0.038 0.000 1.037 62 V CA -0.412 61.890 62.300 0.003 0.000 0.900 62 V CB 1.598 33.403 31.823 -0.031 0.000 0.983 62 V HN 0.655 nan 8.190 nan 0.000 0.459 63 V N 6.130 126.066 119.914 0.037 0.000 2.347 63 V HA 0.380 4.500 4.120 0.000 0.000 0.280 63 V C -0.103 176.041 176.094 0.084 0.000 1.021 63 V CA -0.500 61.845 62.300 0.074 0.000 0.847 63 V CB 1.753 33.608 31.823 0.055 0.000 0.990 63 V HN 0.608 nan 8.190 nan 0.000 0.444 64 V N 5.049 125.026 119.914 0.105 0.000 2.347 64 V HA 0.409 4.530 4.120 0.000 0.000 0.280 64 V C 0.435 176.620 176.094 0.151 0.000 1.021 64 V CA -0.377 61.981 62.300 0.097 0.000 0.847 64 V CB 1.920 33.779 31.823 0.061 0.000 0.990 64 V HN 0.985 nan 8.190 nan 0.000 0.444 65 S N 6.009 121.811 115.700 0.169 0.000 2.562 65 S HA 0.762 5.232 4.470 0.000 0.000 0.275 65 S C -0.585 174.088 174.600 0.123 0.000 1.281 65 S CA -0.605 57.710 58.200 0.192 0.000 1.045 65 S CB 1.268 64.623 63.200 0.259 0.000 0.962 65 S HN 0.513 nan 8.310 nan 0.000 0.503 66 I N 3.134 123.749 120.570 0.075 0.000 2.476 66 I HA 0.467 4.638 4.170 0.000 0.000 0.281 66 I C -1.407 174.782 176.117 0.121 0.000 1.040 66 I CA -0.388 60.961 61.300 0.081 0.000 1.094 66 I CB 1.199 39.226 38.000 0.045 0.000 1.219 66 I HN 0.714 nan 8.210 nan 0.000 0.450 67 F N 7.073 126.998 119.950 -0.042 0.000 2.689 67 F HA 0.417 4.944 4.527 0.000 0.000 0.332 67 F C -1.145 174.640 175.800 -0.025 0.000 1.209 67 F CA -0.733 57.226 58.000 -0.067 0.000 1.028 67 F CB 1.292 40.225 39.000 -0.111 0.000 1.291 67 F HN -0.021 nan 8.300 nan 0.000 0.500 68 V N 5.416 124.945 119.914 -0.642 0.000 2.370 68 V HA 0.098 4.218 4.120 0.000 0.000 0.257 68 V C 0.152 175.582 176.094 -1.107 0.000 1.064 68 V CA -0.341 61.550 62.300 -0.682 0.000 0.975 68 V CB 0.246 31.749 31.823 -0.532 0.000 1.067 68 V HN 0.665 nan 8.190 nan 0.000 0.485 69 N N 7.841 126.093 118.700 -0.747 0.000 2.402 69 N HA 0.224 4.965 4.740 0.000 0.000 0.252 69 N C -1.551 173.841 175.510 -0.197 0.000 1.118 69 N CA -1.838 50.945 53.050 -0.444 0.000 0.945 69 N CB 1.494 40.030 38.487 0.082 0.000 1.147 69 N HN 0.227 nan 8.380 nan 0.000 0.495 70 P HA -0.138 nan 4.420 nan 0.000 0.219 70 P C 1.419 178.687 177.300 -0.053 0.000 1.146 70 P CA 1.034 63.983 63.100 -0.251 0.000 0.808 70 P CB 0.141 31.692 31.700 -0.249 0.000 0.779 71 M N -0.153 119.416 119.600 -0.052 0.000 2.374 71 M HA -0.177 4.303 4.480 0.000 0.000 0.264 71 M C 1.752 178.093 176.300 0.068 0.000 1.067 71 M CA 1.593 56.878 55.300 -0.026 0.000 1.103 71 M CB -0.258 32.321 32.600 -0.036 0.000 1.402 71 M HN -0.014 nan 8.290 nan 0.000 0.444 72 Q N -1.073 118.817 119.800 0.150 0.000 2.319 72 Q HA 0.102 4.442 4.340 0.000 0.000 0.202 72 Q C -0.419 175.695 176.000 0.190 0.000 0.896 72 Q CA -0.142 55.727 55.803 0.110 0.000 0.942 72 Q CB 0.063 28.794 28.738 -0.013 0.000 1.083 72 Q HN 0.244 nan 8.270 nan 0.000 0.510 73 F N 1.605 121.548 119.950 -0.011 0.000 2.378 73 F HA 0.514 5.041 4.527 0.000 0.000 0.325 73 F C 1.255 177.045 175.800 -0.017 0.000 1.097 73 F CA -0.590 57.399 58.000 -0.019 0.000 1.079 73 F CB 0.789 39.754 39.000 -0.059 0.000 1.240 73 F HN 0.012 nan 8.300 nan 0.000 0.519 74 G N 0.761 109.630 108.800 0.114 0.000 2.380 74 G HA2 0.438 4.399 3.960 0.000 0.000 0.242 74 G HA3 0.438 4.399 3.960 0.000 0.000 0.242 74 G C -0.396 174.549 174.900 0.075 0.000 1.298 74 G CA -0.080 45.055 45.100 0.059 0.000 0.878 74 G HN 0.866 nan 8.290 nan 0.000 0.542 83 P HA 0.299 nan 4.420 nan 0.000 0.267 83 P C -1.281 175.964 177.300 -0.092 0.000 1.209 83 P CA 0.097 63.066 63.100 -0.219 0.000 0.763 83 P CB 0.653 32.179 31.700 -0.290 0.000 0.816 84 R N 1.814 122.310 120.500 -0.008 0.000 2.409 84 R HA 0.476 4.816 4.340 0.000 0.000 0.313 84 R C -0.165 176.137 176.300 0.004 0.000 0.953 84 R CA -0.501 55.617 56.100 0.030 0.000 0.849 84 R CB 1.648 31.978 30.300 0.050 0.000 1.171 84 R HN 0.503 nan 8.270 nan 0.000 0.458 85 T N -0.206 114.347 114.554 -0.002 0.000 3.542 85 T HA 0.244 4.595 4.350 0.000 0.000 0.276 85 T C -2.338 172.356 174.700 -0.009 0.000 1.412 85 T CA -1.744 60.350 62.100 -0.011 0.000 1.664 85 T CB 1.188 70.042 68.868 -0.024 0.000 0.863 85 T HN 0.148 nan 8.240 nan 0.000 0.661 86 P HA -0.128 nan 4.420 nan 0.000 0.214 86 P C 0.940 178.236 177.300 -0.006 0.000 1.169 86 P CA 1.461 64.561 63.100 0.000 0.000 0.908 86 P CB 0.066 31.769 31.700 0.005 0.000 0.791 87 D N -1.037 119.359 120.400 -0.006 0.000 2.104 87 D HA -0.200 4.441 4.640 0.000 0.000 0.194 87 D C 1.729 178.022 176.300 -0.012 0.000 0.994 87 D CA 1.551 55.545 54.000 -0.009 0.000 0.830 87 D CB -0.813 39.983 40.800 -0.008 0.000 0.959 87 D HN 0.276 nan 8.370 nan 0.000 0.452 88 D N -0.079 120.312 120.400 -0.014 0.000 2.144 88 D HA -0.143 4.497 4.640 0.000 0.000 0.200 88 D C 1.325 177.612 176.300 -0.023 0.000 0.978 88 D CA 0.992 54.982 54.000 -0.017 0.000 0.833 88 D CB 0.071 40.860 40.800 -0.018 0.000 0.961 88 D HN -0.013 nan 8.370 nan 0.000 0.470 89 D N -0.058 120.325 120.400 -0.029 0.000 2.097 89 D HA -0.114 4.527 4.640 0.000 0.000 0.195 89 D C 2.242 178.526 176.300 -0.026 0.000 0.989 89 D CA 0.617 54.593 54.000 -0.041 0.000 0.827 89 D CB -0.275 40.497 40.800 -0.047 0.000 0.966 89 D HN 0.329 nan 8.370 nan 0.000 0.456 90 L N 0.623 121.836 121.223 -0.016 0.000 2.131 90 L HA -0.120 4.220 4.340 0.000 0.000 0.210 90 L C 2.505 179.369 176.870 -0.010 0.000 1.092 90 L CA 0.930 55.764 54.840 -0.009 0.000 0.759 90 L CB -0.449 41.606 42.059 -0.008 0.000 0.903 90 L HN -0.021 nan 8.230 nan 0.000 0.435 91 A N -0.377 122.435 122.820 -0.012 0.000 1.902 91 A HA -0.221 4.099 4.320 0.000 0.000 0.217 91 A C 2.243 179.821 177.584 -0.009 0.000 1.181 91 A CA 1.339 53.370 52.037 -0.011 0.000 0.623 91 A CB -0.365 18.628 19.000 -0.011 0.000 0.818 91 A HN 0.457 nan 8.150 nan 0.000 0.443 92 Q N -0.431 119.362 119.800 -0.012 0.000 2.079 92 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 92 Q C 2.122 178.118 176.000 -0.006 0.000 0.974 92 Q CA 1.366 57.164 55.803 -0.009 0.000 0.840 92 Q CB -0.335 28.394 28.738 -0.015 0.000 0.898 92 Q HN 0.684 nan 8.270 nan 0.000 0.430 93 L N 0.185 121.403 121.223 -0.008 0.000 2.046 93 L HA -0.208 4.132 4.340 0.000 0.000 0.208 93 L C 2.683 179.555 176.870 0.003 0.000 1.077 93 L CA 1.240 56.080 54.840 0.000 0.000 0.747 93 L CB -0.447 41.616 42.059 0.006 0.000 0.896 93 L HN 0.194 nan 8.230 nan 0.000 0.432 94 R N 0.296 120.796 120.500 0.000 0.000 2.081 94 R HA -0.173 4.168 4.340 0.000 0.000 0.235 94 R C 2.330 178.629 176.300 -0.002 0.000 1.131 94 R CA 1.439 57.538 56.100 -0.001 0.000 0.960 94 R CB -0.230 30.065 30.300 -0.007 0.000 0.856 94 R HN 0.349 nan 8.270 nan 0.000 0.436 95 A N 0.683 123.501 122.820 -0.002 0.000 1.972 95 A HA -0.112 4.208 4.320 0.000 0.000 0.219 95 A C 1.669 179.253 177.584 0.001 0.000 1.169 95 A CA 1.280 53.316 52.037 -0.001 0.000 0.635 95 A CB -0.198 18.802 19.000 -0.000 0.000 0.810 95 A HN 0.299 nan 8.150 nan 0.000 0.446 96 E N -1.246 118.955 120.200 0.001 0.000 2.481 96 E HA 0.136 4.486 4.350 0.000 0.000 0.195 96 E C 1.258 177.859 176.600 0.001 0.000 1.047 96 E CA 0.698 57.098 56.400 0.000 0.000 0.867 96 E CB -0.205 29.493 29.700 -0.003 0.000 0.858 96 E HN 0.796 nan 8.360 nan 0.000 0.513 97 G N 0.962 109.765 108.800 0.005 0.000 2.136 97 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 97 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 97 G C 0.373 175.287 174.900 0.023 0.000 0.989 97 G CA 0.331 45.438 45.100 0.011 0.000 0.682 97 G HN 0.167 nan 8.290 nan 0.000 0.522 98 V N 0.305 120.232 119.914 0.023 0.000 2.637 98 V HA 0.250 4.370 4.120 0.000 0.000 0.296 98 V C 1.391 177.528 176.094 0.072 0.000 1.046 98 V CA 0.912 63.236 62.300 0.039 0.000 1.066 98 V CB 1.439 33.279 31.823 0.030 0.000 0.968 98 V HN 0.511 nan 8.190 nan 0.000 0.483 99 E N 3.764 124.038 120.200 0.124 0.000 2.415 99 E HA 0.295 4.645 4.350 0.000 0.000 0.197 99 E C -0.195 176.573 176.600 0.280 0.000 1.007 99 E CA 0.375 56.899 56.400 0.207 0.000 0.890 99 E CB 0.586 30.494 29.700 0.346 0.000 0.891 99 E HN 0.590 nan 8.360 nan 0.000 0.496 100 I N 0.859 121.565 120.570 0.226 0.000 2.499 100 I HA 0.418 4.588 4.170 0.000 0.000 0.288 100 I C -1.021 175.213 176.117 0.195 0.000 1.048 100 I CA -0.922 60.534 61.300 0.261 0.000 1.062 100 I CB 2.081 40.246 38.000 0.274 0.000 1.238 100 I HN -0.140 nan 8.210 nan 0.000 0.426 101 A N 6.022 128.956 122.820 0.189 0.000 2.318 101 A HA 0.717 5.038 4.320 0.000 0.000 0.317 101 A C -1.343 176.413 177.584 0.286 0.000 1.159 101 A CA -0.351 51.791 52.037 0.174 0.000 0.799 101 A CB 1.006 20.060 19.000 0.091 0.000 1.194 101 A HN 0.532 nan 8.150 nan 0.000 0.479 102 F N 3.727 123.744 119.950 0.113 0.000 2.375 102 F HA 0.553 5.080 4.527 0.000 0.000 0.361 102 F C 0.400 176.257 175.800 0.093 0.000 1.117 102 F CA -0.838 57.232 58.000 0.117 0.000 1.037 102 F CB 1.618 40.670 39.000 0.086 0.000 1.192 102 F HN 0.449 nan 8.300 nan 0.000 0.452 103 T N 5.703 120.196 114.554 -0.101 0.000 3.390 103 T HA 0.453 4.803 4.350 0.000 0.000 0.351 103 T C -2.942 171.612 174.700 -0.244 0.000 1.759 103 T CA -1.792 60.203 62.100 -0.174 0.000 1.561 103 T CB 0.474 69.332 68.868 -0.017 0.000 1.011 103 T HN 0.378 nan 8.240 nan 0.000 0.689 104 P HA 0.302 nan 4.420 nan 0.000 0.279 104 P C 0.280 177.521 177.300 -0.099 0.000 1.252 104 P CA -0.145 62.726 63.100 -0.381 0.000 0.811 104 P CB 1.102 32.357 31.700 -0.742 0.000 1.035 105 T N -2.590 111.950 114.554 -0.022 0.000 2.874 105 T HA 0.183 4.533 4.350 0.000 0.000 0.281 105 T C 1.388 176.197 174.700 0.182 0.000 0.994 105 T CA -0.208 61.953 62.100 0.101 0.000 1.015 105 T CB -0.247 68.661 68.868 0.067 0.000 1.028 105 T HN 0.292 nan 8.240 nan 0.000 0.523 106 T N 1.412 116.162 114.554 0.327 0.000 2.720 106 T HA -0.072 4.279 4.350 0.000 0.000 0.268 106 T C 2.350 177.211 174.700 0.268 0.000 1.037 106 T CA 1.553 63.915 62.100 0.436 0.000 1.144 106 T CB -0.842 68.195 68.868 0.282 0.000 0.864 106 T HN 0.813 nan 8.240 nan 0.000 0.444 107 A N 1.211 124.123 122.820 0.154 0.000 1.933 107 A HA 0.158 4.478 4.320 0.000 0.000 0.218 107 A C 2.588 180.209 177.584 0.062 0.000 1.175 107 A CA 1.784 53.886 52.037 0.108 0.000 0.628 107 A CB -0.920 18.123 19.000 0.071 0.000 0.814 107 A HN 0.515 nan 8.150 nan 0.000 0.444 108 A N -1.220 121.611 122.820 0.019 0.000 1.929 108 A HA 0.001 4.321 4.320 0.000 0.000 0.216 108 A C 2.125 179.644 177.584 -0.109 0.000 1.176 108 A CA 1.676 53.696 52.037 -0.028 0.000 0.628 108 A CB -0.358 18.626 19.000 -0.025 0.000 0.816 108 A HN 0.416 nan 8.150 nan 0.000 0.444 109 M N -1.916 117.553 119.600 -0.218 0.000 2.288 109 M HA 0.069 4.549 4.480 0.000 0.000 0.266 109 M C 0.011 175.989 176.300 -0.536 0.000 1.072 109 M CA 1.118 56.126 55.300 -0.486 0.000 1.132 109 M CB -0.758 31.308 32.600 -0.891 0.000 1.386 109 M HN 0.477 nan 8.290 nan 0.000 0.432 110 Y N 0.265 120.570 120.300 0.009 0.000 2.553 110 Y HA 0.249 4.799 4.550 0.000 0.000 0.369 110 Y C -1.423 174.493 175.900 0.027 0.000 0.964 110 Y CA -1.701 56.420 58.100 0.035 0.000 1.156 110 Y CB -0.096 38.406 38.460 0.070 0.000 1.218 110 Y HN 0.134 nan 8.280 nan 0.000 0.630 111 P HA -0.150 nan 4.420 nan 0.000 0.220 111 P C 0.170 177.515 177.300 0.074 0.000 1.148 111 P CA 1.564 64.705 63.100 0.069 0.000 0.803 111 P CB 0.562 32.279 31.700 0.029 0.000 0.782 112 D N -0.577 119.877 120.400 0.089 0.000 2.501 112 D HA 0.249 4.889 4.640 0.000 0.000 0.226 112 D C 1.247 177.602 176.300 0.092 0.000 1.198 112 D CA 0.314 54.358 54.000 0.074 0.000 0.830 112 D CB 0.829 41.663 40.800 0.056 0.000 1.014 112 D HN 0.112 nan 8.370 nan 0.000 0.496 113 G N 1.357 110.232 108.800 0.126 0.000 2.601 113 G HA2 -0.290 3.671 3.960 0.000 0.000 0.252 113 G HA3 -0.290 3.671 3.960 0.000 0.000 0.252 113 G C -0.210 174.760 174.900 0.117 0.000 1.294 113 G CA -0.643 44.514 45.100 0.096 0.000 0.912 113 G HN 0.278 nan 8.290 nan 0.000 0.574 114 L N 1.239 122.482 121.223 0.034 0.000 2.283 114 L HA 0.575 4.915 4.340 0.000 0.000 0.287 114 L C 1.325 178.232 176.870 0.061 0.000 1.073 114 L CA -0.193 54.673 54.840 0.044 0.000 0.822 114 L CB 1.281 43.326 42.059 -0.023 0.000 1.186 114 L HN 0.812 nan 8.230 nan 0.000 0.436 115 R N 1.310 121.863 120.500 0.088 0.000 2.420 115 R HA 0.276 4.616 4.340 0.000 0.000 0.126 115 R C -0.065 176.271 176.300 0.059 0.000 1.871 115 R CA -0.213 55.923 56.100 0.061 0.000 1.558 115 R CB 0.508 30.842 30.300 0.057 0.000 1.338 115 R HN 0.502 nan 8.270 nan 0.000 0.471 116 T N 1.924 116.513 114.554 0.059 0.000 2.851 116 T HA 0.288 4.638 4.350 0.000 0.000 0.298 116 T C -0.146 174.601 174.700 0.078 0.000 0.977 116 T CA -0.054 62.076 62.100 0.050 0.000 1.126 116 T CB 1.234 70.118 68.868 0.027 0.000 0.916 116 T HN 0.571 nan 8.240 nan 0.000 0.529 117 T N -0.986 113.616 114.554 0.080 0.000 2.838 117 T HA 0.658 5.009 4.350 0.000 0.000 0.292 117 T C -0.564 174.207 174.700 0.117 0.000 1.113 117 T CA -0.866 61.299 62.100 0.108 0.000 1.008 117 T CB 0.967 69.896 68.868 0.102 0.000 1.259 117 T HN 0.261 nan 8.240 nan 0.000 0.520 118 V N 1.971 121.972 119.914 0.144 0.000 2.439 118 V HA 0.536 4.657 4.120 0.000 0.000 0.282 118 V C -0.148 176.022 176.094 0.127 0.000 1.039 118 V CA -0.478 61.932 62.300 0.184 0.000 0.913 118 V CB 1.138 33.086 31.823 0.209 0.000 0.983 118 V HN 0.965 nan 8.190 nan 0.000 0.460 119 Q N 7.094 126.969 119.800 0.126 0.000 2.398 119 Q HA 0.474 4.814 4.340 0.000 0.000 0.251 119 Q C -2.531 173.492 176.000 0.038 0.000 0.999 119 Q CA -1.484 54.365 55.803 0.077 0.000 0.874 119 Q CB 1.270 30.053 28.738 0.074 0.000 1.215 119 Q HN 0.536 nan 8.270 nan 0.000 0.470 120 P HA 0.256 nan 4.420 nan 0.000 0.272 120 P C -0.008 177.264 177.300 -0.046 0.000 1.240 120 P CA -0.304 62.770 63.100 -0.042 0.000 0.791 120 P CB 0.631 32.319 31.700 -0.020 0.000 0.978 121 G N 1.300 110.047 108.800 -0.088 0.000 2.653 121 G HA2 0.160 4.121 3.960 0.000 0.000 0.265 121 G HA3 0.160 4.121 3.960 0.000 0.000 0.265 121 G C -1.377 173.489 174.900 -0.057 0.000 1.237 121 G CA -0.804 44.252 45.100 -0.072 0.000 0.946 121 G HN 0.376 nan 8.290 nan 0.000 0.522 122 P HA -0.130 nan 4.420 nan 0.000 0.221 122 P C 1.906 179.177 177.300 -0.048 0.000 1.145 122 P CA 0.469 63.548 63.100 -0.035 0.000 0.795 122 P CB 0.156 31.837 31.700 -0.031 0.000 0.775 123 L N 0.410 121.583 121.223 -0.083 0.000 2.191 123 L HA -0.035 4.305 4.340 0.000 0.000 0.212 123 L C 2.354 179.158 176.870 -0.110 0.000 1.103 123 L CA 1.773 56.546 54.840 -0.112 0.000 0.769 123 L CB -1.437 40.523 42.059 -0.165 0.000 0.908 123 L HN -0.078 nan 8.230 nan 0.000 0.438 124 A N -0.770 122.000 122.820 -0.084 0.000 2.125 124 A HA 0.074 4.394 4.320 0.000 0.000 0.219 124 A C 2.270 179.949 177.584 0.158 0.000 1.156 124 A CA 1.282 53.344 52.037 0.041 0.000 0.671 124 A CB -0.811 18.243 19.000 0.090 0.000 0.794 124 A HN 0.556 nan 8.150 nan 0.000 0.459 125 A N -0.629 122.231 122.820 0.067 0.000 2.195 125 A HA 0.237 4.557 4.320 0.000 0.000 0.210 125 A C 0.797 178.408 177.584 0.045 0.000 1.165 125 A CA -0.023 52.053 52.037 0.065 0.000 0.806 125 A CB 0.039 19.058 19.000 0.033 0.000 0.847 125 A HN 0.594 nan 8.150 nan 0.000 0.482 126 E N -0.771 119.440 120.200 0.018 0.000 2.280 126 E HA 0.544 4.894 4.350 0.000 0.000 0.261 126 E C 0.342 176.917 176.600 -0.042 0.000 1.088 126 E CA -0.553 55.828 56.400 -0.032 0.000 0.915 126 E CB 0.835 30.489 29.700 -0.077 0.000 1.141 126 E HN 0.214 nan 8.360 nan 0.000 0.433 127 L N -0.269 120.843 121.223 -0.186 0.000 4.638 127 L HA -0.431 3.909 4.340 0.000 0.000 0.053 127 L C 1.755 178.631 176.870 0.009 0.000 3.458 127 L CA 1.492 56.085 54.840 -0.412 0.000 1.370 127 L CB -1.154 40.592 42.059 -0.522 0.000 3.074 127 L HN 0.605 nan 8.230 nan 0.000 0.881 128 E N 0.607 120.925 120.200 0.196 0.000 2.265 128 E HA -0.093 4.258 4.350 0.000 0.000 0.196 128 E C 1.913 178.614 176.600 0.169 0.000 0.996 128 E CA 1.310 57.866 56.400 0.260 0.000 0.832 128 E CB -0.360 29.528 29.700 0.313 0.000 0.756 128 E HN 0.733 nan 8.360 nan 0.000 0.491 129 G N 0.480 109.429 108.800 0.248 0.000 2.598 129 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 129 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 129 G C 1.527 176.483 174.900 0.094 0.000 1.131 129 G CA 0.647 45.862 45.100 0.192 0.000 0.785 129 G HN 0.367 nan 8.290 nan 0.000 0.539 130 G N 1.730 110.577 108.800 0.078 0.000 2.453 130 G HA2 -0.091 3.869 3.960 0.000 0.000 0.215 130 G HA3 -0.091 3.869 3.960 0.000 0.000 0.215 130 G C 0.114 175.039 174.900 0.041 0.000 1.201 130 G CA 1.090 46.223 45.100 0.055 0.000 0.784 130 G HN 0.417 nan 8.290 nan 0.000 0.545 131 P HA 0.100 nan 4.420 nan 0.000 0.222 131 P C 0.438 177.728 177.300 -0.017 0.000 1.153 131 P CA 0.657 63.761 63.100 0.007 0.000 0.798 131 P CB 0.348 32.048 31.700 -0.000 0.000 0.796 132 R N -0.016 120.467 120.500 -0.027 0.000 2.585 132 R HA 0.217 4.557 4.340 0.000 0.000 0.278 132 R C -2.030 174.273 176.300 0.006 0.000 1.663 132 R CA -1.332 54.740 56.100 -0.046 0.000 1.592 132 R CB 0.758 30.967 30.300 -0.153 0.000 1.200 132 R HN 0.125 nan 8.270 nan 0.000 0.611 133 P HA -0.151 nan 4.420 nan 0.000 0.228 133 P C 0.952 178.291 177.300 0.065 0.000 1.151 133 P CA 1.353 64.487 63.100 0.056 0.000 0.770 133 P CB 0.347 32.072 31.700 0.042 0.000 0.786 134 T N -6.009 108.574 114.554 0.049 0.000 3.044 134 T HA 0.066 4.416 4.350 0.000 0.000 0.260 134 T C 1.626 176.348 174.700 0.035 0.000 1.019 134 T CA -0.030 62.098 62.100 0.046 0.000 0.921 134 T CB -0.896 67.992 68.868 0.033 0.000 1.053 134 T HN 0.009 nan 8.240 nan 0.000 0.533 135 H N 1.338 120.340 119.070 -0.113 0.000 2.267 135 H HA 0.022 4.578 4.556 0.000 0.000 0.297 135 H C 1.334 176.535 175.328 -0.212 0.000 1.080 135 H CA 1.889 57.790 56.048 -0.245 0.000 1.278 135 H CB -0.736 28.729 29.762 -0.495 0.000 1.365 135 H HN 0.473 nan 8.280 nan 0.000 0.489 136 F N -0.032 119.838 119.950 -0.134 0.000 2.365 136 F HA -0.025 4.503 4.527 0.000 0.000 0.300 136 F C 2.713 178.433 175.800 -0.134 0.000 1.090 136 F CA 0.444 58.316 58.000 -0.212 0.000 1.408 136 F CB -0.257 38.691 39.000 -0.086 0.000 1.060 136 F HN 0.353 nan 8.300 nan 0.000 0.534 137 A N 0.467 123.339 122.820 0.087 0.000 1.902 137 A HA -0.070 4.250 4.320 0.000 0.000 0.217 137 A C 2.528 180.143 177.584 0.052 0.000 1.181 137 A CA 1.722 53.800 52.037 0.069 0.000 0.623 137 A CB -1.491 17.548 19.000 0.065 0.000 0.818 137 A HN 0.388 nan 8.150 nan 0.000 0.443 138 G N -0.469 108.332 108.800 0.002 0.000 2.421 138 G HA2 -0.109 3.852 3.960 0.000 0.000 0.216 138 G HA3 -0.109 3.852 3.960 0.000 0.000 0.216 138 G C 1.522 176.444 174.900 0.037 0.000 1.171 138 G CA 1.280 46.395 45.100 0.024 0.000 0.775 138 G HN 0.309 nan 8.290 nan 0.000 0.543 139 V N 1.100 120.966 119.914 -0.079 0.000 2.261 139 V HA -0.138 3.982 4.120 0.000 0.000 0.246 139 V C 2.914 179.042 176.094 0.057 0.000 1.047 139 V CA 1.532 63.818 62.300 -0.023 0.000 1.015 139 V CB -0.535 31.240 31.823 -0.080 0.000 0.642 139 V HN 0.326 nan 8.190 nan 0.000 0.446 140 L N -0.372 120.880 121.223 0.049 0.000 2.131 140 L HA -0.161 4.179 4.340 0.000 0.000 0.210 140 L C 2.615 179.548 176.870 0.106 0.000 1.092 140 L CA 1.820 56.689 54.840 0.048 0.000 0.759 140 L CB -1.040 41.026 42.059 0.011 0.000 0.903 140 L HN 0.395 nan 8.230 nan 0.000 0.435 141 T N -0.647 113.985 114.554 0.131 0.000 2.708 141 T HA -0.188 4.162 4.350 0.000 0.000 0.266 141 T C 1.903 176.707 174.700 0.174 0.000 1.037 141 T CA 1.426 63.627 62.100 0.167 0.000 1.146 141 T CB -0.239 68.750 68.868 0.201 0.000 0.865 141 T HN 0.121 nan 8.240 nan 0.000 0.435 142 V N 1.137 121.178 119.914 0.211 0.000 2.548 142 V HA -0.092 4.028 4.120 0.000 0.000 0.249 142 V C 2.434 178.637 176.094 0.181 0.000 1.055 142 V CA 1.264 63.694 62.300 0.217 0.000 1.065 142 V CB -0.332 31.695 31.823 0.340 0.000 0.681 142 V HN 0.323 nan 8.190 nan 0.000 0.462 143 V N -0.112 119.913 119.914 0.184 0.000 2.427 143 V HA -0.183 3.937 4.120 0.000 0.000 0.248 143 V C 2.385 178.575 176.094 0.160 0.000 1.051 143 V CA 2.021 64.444 62.300 0.205 0.000 1.048 143 V CB -0.469 31.472 31.823 0.197 0.000 0.666 143 V HN 0.591 nan 8.190 nan 0.000 0.456 144 L N 0.335 121.640 121.223 0.136 0.000 2.017 144 L HA -0.169 4.172 4.340 0.000 0.000 0.208 144 L C 2.367 179.289 176.870 0.087 0.000 1.073 144 L CA 2.019 56.937 54.840 0.129 0.000 0.745 144 L CB -0.724 41.433 42.059 0.164 0.000 0.894 144 L HN 0.200 nan 8.230 nan 0.000 0.432 145 K N -0.665 119.774 120.400 0.067 0.000 2.057 145 K HA -0.146 4.174 4.320 0.000 0.000 0.207 145 K C 2.090 178.706 176.600 0.027 0.000 1.049 145 K CA 1.802 58.097 56.287 0.013 0.000 0.931 145 K CB -0.368 32.101 32.500 -0.051 0.000 0.714 145 K HN 0.339 nan 8.250 nan 0.000 0.440 146 L N 0.821 122.090 121.223 0.077 0.000 2.083 146 L HA -0.183 4.157 4.340 0.000 0.000 0.209 146 L C 2.256 179.167 176.870 0.068 0.000 1.083 146 L CA 0.978 55.883 54.840 0.108 0.000 0.752 146 L CB -0.373 41.792 42.059 0.177 0.000 0.899 146 L HN 0.188 nan 8.230 nan 0.000 0.433 147 L N -0.919 120.350 121.223 0.078 0.000 2.141 147 L HA -0.182 4.158 4.340 0.000 0.000 0.209 147 L C 2.749 179.627 176.870 0.013 0.000 1.094 147 L CA 0.843 55.717 54.840 0.056 0.000 0.763 147 L CB -0.407 41.701 42.059 0.081 0.000 0.908 147 L HN 0.340 nan 8.230 nan 0.000 0.437 148 Q N -0.273 119.530 119.800 0.004 0.000 2.187 148 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 148 Q C 2.284 178.247 176.000 -0.062 0.000 0.957 148 Q CA 1.277 57.065 55.803 -0.025 0.000 0.857 148 Q CB 0.027 28.751 28.738 -0.023 0.000 0.929 148 Q HN 0.551 nan 8.270 nan 0.000 0.453 149 I N -0.255 120.269 120.570 -0.077 0.000 2.193 149 I HA -0.193 3.978 4.170 0.000 0.000 0.240 149 I C 2.107 178.108 176.117 -0.193 0.000 1.084 149 I CA 0.828 62.038 61.300 -0.150 0.000 1.365 149 I CB -0.070 37.821 38.000 -0.182 0.000 1.064 149 I HN -0.071 nan 8.210 nan 0.000 0.410 150 V N -0.619 119.201 119.914 -0.158 0.000 2.878 150 V HA 0.002 4.122 4.120 0.000 0.000 0.250 150 V C 1.002 177.035 176.094 -0.102 0.000 1.075 150 V CA 0.355 62.562 62.300 -0.156 0.000 1.096 150 V CB -0.683 31.078 31.823 -0.103 0.000 0.724 150 V HN 0.428 nan 8.190 nan 0.000 0.467 151 R N -0.118 120.343 120.500 -0.065 0.000 3.188 151 R HA -0.144 4.196 4.340 0.000 0.000 0.247 151 R C -2.264 174.015 176.300 -0.035 0.000 0.918 151 R CA 0.306 56.378 56.100 -0.046 0.000 0.629 151 R CB -1.410 28.853 30.300 -0.061 0.000 1.087 151 R HN 0.473 nan 8.270 nan 0.000 0.462 152 P HA 0.052 nan 4.420 nan 0.000 0.276 152 P C -0.200 177.106 177.300 0.009 0.000 1.252 152 P CA -0.268 62.835 63.100 0.005 0.000 0.802 152 P CB 0.748 32.469 31.700 0.035 0.000 1.035 153 D N 0.529 120.940 120.400 0.018 0.000 2.194 153 D HA 0.006 4.647 4.640 0.000 0.000 0.204 153 D C 0.587 176.892 176.300 0.007 0.000 0.964 153 D CA 1.225 55.233 54.000 0.014 0.000 0.846 153 D CB 0.495 41.308 40.800 0.021 0.000 0.962 153 D HN 0.393 nan 8.370 nan 0.000 0.490 154 R N -0.114 120.403 120.500 0.029 0.000 2.698 154 R HA 0.574 4.915 4.340 0.000 0.000 0.275 154 R C -1.307 174.962 176.300 -0.051 0.000 1.001 154 R CA -0.637 55.421 56.100 -0.069 0.000 0.896 154 R CB 3.221 33.449 30.300 -0.119 0.000 1.218 154 R HN -0.177 nan 8.270 nan 0.000 0.462 155 V N 3.237 123.021 119.914 -0.218 0.000 2.656 155 V HA 0.627 4.747 4.120 0.000 0.000 0.307 155 V C -1.632 174.214 176.094 -0.414 0.000 1.051 155 V CA -0.655 61.568 62.300 -0.128 0.000 0.893 155 V CB 1.621 33.460 31.823 0.027 0.000 0.999 155 V HN 0.571 nan 8.190 nan 0.000 0.426 156 F N 6.528 126.283 119.950 -0.326 0.000 2.482 156 F HA 0.751 5.279 4.527 0.000 0.000 0.331 156 F C -0.395 175.049 175.800 -0.594 0.000 1.115 156 F CA -0.646 57.186 58.000 -0.280 0.000 0.955 156 F CB 1.665 40.574 39.000 -0.151 0.000 1.136 156 F HN 0.327 nan 8.300 nan 0.000 0.452 157 F N 0.306 120.346 119.950 0.151 0.000 2.599 157 F HA 0.669 5.196 4.527 0.000 0.000 0.311 157 F C 0.515 176.377 175.800 0.103 0.000 1.076 157 F CA -1.321 56.745 58.000 0.110 0.000 0.937 157 F CB 1.931 40.964 39.000 0.055 0.000 1.282 157 F HN 0.553 nan 8.300 nan 0.000 0.460 158 G N 0.654 109.623 108.800 0.283 0.000 2.415 158 G HA2 0.268 4.228 3.960 0.000 0.000 0.269 158 G HA3 0.268 4.228 3.960 0.000 0.000 0.269 158 G C 0.285 175.304 174.900 0.198 0.000 1.209 158 G CA -0.349 44.868 45.100 0.194 0.000 0.835 158 G HN 0.852 nan 8.290 nan 0.000 0.534 159 E N 0.888 121.200 120.200 0.187 0.000 2.338 159 E HA -0.132 4.219 4.350 0.000 0.000 0.197 159 E C 2.117 178.860 176.600 0.237 0.000 1.007 159 E CA 0.495 57.037 56.400 0.235 0.000 0.849 159 E CB 0.169 30.011 29.700 0.236 0.000 0.774 159 E HN 0.668 nan 8.360 nan 0.000 0.506 160 K N 1.218 121.723 120.400 0.175 0.000 2.074 160 K HA -0.159 4.162 4.320 0.000 0.000 0.209 160 K C 0.233 176.945 176.600 0.185 0.000 1.048 160 K CA 1.224 57.604 56.287 0.154 0.000 0.926 160 K CB 0.115 32.688 32.500 0.122 0.000 0.713 160 K HN 0.012 nan 8.250 nan 0.000 0.444 161 D N 0.593 121.109 120.400 0.194 0.000 2.767 161 D HA -0.023 4.617 4.640 0.000 0.000 0.241 161 D C 0.197 176.608 176.300 0.185 0.000 1.187 161 D CA -0.099 54.025 54.000 0.208 0.000 0.999 161 D CB 0.316 41.242 40.800 0.210 0.000 1.042 161 D HN 0.226 nan 8.370 nan 0.000 0.510 162 Y N 1.801 122.154 120.300 0.088 0.000 2.165 162 Y HA -0.284 4.266 4.550 0.000 0.000 0.286 162 Y C 2.493 178.384 175.900 -0.015 0.000 1.155 162 Y CA 1.891 60.015 58.100 0.040 0.000 1.164 162 Y CB 0.238 38.721 38.460 0.039 0.000 0.978 162 Y HN 0.214 nan 8.280 nan 0.000 0.513 163 Q N -0.118 119.715 119.800 0.054 0.000 2.124 163 Q HA -0.301 4.039 4.340 0.000 0.000 0.202 163 Q C 2.394 178.170 176.000 -0.374 0.000 0.977 163 Q CA 1.894 57.607 55.803 -0.150 0.000 0.850 163 Q CB -0.243 28.466 28.738 -0.049 0.000 0.901 163 Q HN 0.706 nan 8.270 nan 0.000 0.429 164 Q N -0.024 119.691 119.800 -0.142 0.000 2.084 164 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 164 Q C 2.125 177.931 176.000 -0.324 0.000 0.978 164 Q CA 1.460 57.189 55.803 -0.123 0.000 0.844 164 Q CB -0.203 28.650 28.738 0.192 0.000 0.898 164 Q HN 0.445 nan 8.270 nan 0.000 0.426 165 L N 0.319 121.358 121.223 -0.308 0.000 2.012 165 L HA -0.154 4.186 4.340 0.000 0.000 0.210 165 L C 2.224 178.839 176.870 -0.425 0.000 1.073 165 L CA 1.591 56.206 54.840 -0.376 0.000 0.748 165 L CB -0.728 41.136 42.059 -0.324 0.000 0.891 165 L HN 0.164 nan 8.230 nan 0.000 0.431 166 V N -0.383 119.229 119.914 -0.503 0.000 2.343 166 V HA -0.302 3.818 4.120 0.000 0.000 0.247 166 V C 2.593 178.480 176.094 -0.345 0.000 1.051 166 V CA 2.007 64.057 62.300 -0.417 0.000 1.036 166 V CB -0.561 31.023 31.823 -0.398 0.000 0.654 166 V HN 0.450 nan 8.190 nan 0.000 0.451 167 L N -0.845 120.138 121.223 -0.400 0.000 2.141 167 L HA -0.147 4.193 4.340 0.000 0.000 0.209 167 L C 2.281 178.959 176.870 -0.319 0.000 1.094 167 L CA 1.486 56.101 54.840 -0.376 0.000 0.763 167 L CB -0.400 41.359 42.059 -0.500 0.000 0.908 167 L HN 0.278 nan 8.230 nan 0.000 0.437 168 I N -0.728 119.632 120.570 -0.350 0.000 2.353 168 I HA -0.233 3.937 4.170 0.000 0.000 0.248 168 I C 2.629 178.605 176.117 -0.234 0.000 1.119 168 I CA 0.995 62.103 61.300 -0.320 0.000 1.417 168 I CB -0.215 37.475 38.000 -0.516 0.000 1.078 168 I HN 0.156 nan 8.210 nan 0.000 0.421 169 R N 0.415 120.775 120.500 -0.233 0.000 2.096 169 R HA -0.177 4.163 4.340 0.000 0.000 0.235 169 R C 2.282 178.480 176.300 -0.170 0.000 1.127 169 R CA 1.266 57.263 56.100 -0.172 0.000 0.968 169 R CB -0.284 29.914 30.300 -0.169 0.000 0.861 169 R HN 0.494 nan 8.270 nan 0.000 0.440 170 Q N 0.420 120.096 119.800 -0.206 0.000 2.084 170 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 170 Q C 2.216 178.058 176.000 -0.263 0.000 0.978 170 Q CA 1.174 56.850 55.803 -0.211 0.000 0.844 170 Q CB -0.213 28.392 28.738 -0.222 0.000 0.898 170 Q HN 0.207 nan 8.270 nan 0.000 0.426 171 L N 0.464 121.511 121.223 -0.293 0.000 1.990 171 L HA -0.195 4.145 4.340 0.000 0.000 0.213 171 L C 2.180 178.892 176.870 -0.262 0.000 1.072 171 L CA 1.598 56.210 54.840 -0.380 0.000 0.755 171 L CB -0.606 41.309 42.059 -0.241 0.000 0.889 171 L HN -0.023 nan 8.230 nan 0.000 0.432 172 V N 0.137 119.971 119.914 -0.133 0.000 2.295 172 V HA -0.313 3.807 4.120 0.000 0.000 0.246 172 V C 2.796 178.864 176.094 -0.044 0.000 1.049 172 V CA 1.819 64.090 62.300 -0.048 0.000 1.024 172 V CB -1.339 30.461 31.823 -0.038 0.000 0.648 172 V HN 0.660 nan 8.190 nan 0.000 0.447 173 A N -0.159 122.612 122.820 -0.082 0.000 1.873 173 A HA -0.220 4.100 4.320 0.000 0.000 0.215 173 A C 1.967 179.522 177.584 -0.048 0.000 1.186 173 A CA 1.919 53.921 52.037 -0.059 0.000 0.616 173 A CB -0.624 18.332 19.000 -0.074 0.000 0.823 173 A HN 0.541 nan 8.150 nan 0.000 0.442 174 D N -0.847 119.479 120.400 -0.123 0.000 2.178 174 D HA -0.058 4.582 4.640 0.000 0.000 0.202 174 D C 1.129 177.494 176.300 0.108 0.000 0.974 174 D CA 0.953 54.887 54.000 -0.110 0.000 0.841 174 D CB -0.304 40.310 40.800 -0.311 0.000 0.953 174 D HN 0.638 nan 8.370 nan 0.000 0.478 175 F N -0.292 119.645 119.950 -0.021 0.000 2.664 175 F HA 0.120 4.648 4.527 0.000 0.000 0.303 175 F C -0.000 175.791 175.800 -0.015 0.000 1.092 175 F CA -0.662 57.328 58.000 -0.016 0.000 1.305 175 F CB -0.168 38.825 39.000 -0.013 0.000 1.054 175 F HN -0.194 nan 8.300 nan 0.000 0.565 176 N N 1.204 119.993 118.700 0.149 0.000 2.735 176 N HA -0.199 4.542 4.740 0.000 0.000 0.248 176 N C -0.729 174.821 175.510 0.066 0.000 1.083 176 N CA 0.163 53.260 53.050 0.077 0.000 0.703 176 N CB -1.662 36.861 38.487 0.061 0.000 1.005 176 N HN 0.253 nan 8.380 nan 0.000 0.550 177 L N -0.108 121.161 121.223 0.077 0.000 2.380 177 L HA 0.184 4.524 4.340 0.000 0.000 0.273 177 L C 0.816 177.703 176.870 0.028 0.000 1.138 177 L CA -0.080 54.795 54.840 0.059 0.000 0.832 177 L CB 0.466 42.570 42.059 0.075 0.000 1.124 177 L HN 0.103 nan 8.230 nan 0.000 0.454 178 D N 3.290 123.701 120.400 0.019 0.000 2.639 178 D HA 0.328 4.968 4.640 0.000 0.000 0.233 178 D C -0.971 175.331 176.300 0.004 0.000 1.161 178 D CA 0.111 54.115 54.000 0.007 0.000 1.003 178 D CB 0.494 41.295 40.800 0.002 0.000 1.034 178 D HN 0.172 nan 8.370 nan 0.000 0.514 179 V N 1.101 121.016 119.914 0.003 0.000 3.012 179 V HA 0.769 4.889 4.120 0.000 0.000 0.307 179 V C -1.296 174.786 176.094 -0.019 0.000 1.166 179 V CA -0.777 61.521 62.300 -0.003 0.000 0.974 179 V CB 1.982 33.813 31.823 0.015 0.000 1.040 179 V HN 0.367 nan 8.190 nan 0.000 0.428 180 A N 5.236 128.031 122.820 -0.043 0.000 2.289 180 A HA 0.754 5.075 4.320 0.000 0.000 0.298 180 A C -0.589 176.928 177.584 -0.113 0.000 1.208 180 A CA -0.391 51.603 52.037 -0.072 0.000 0.845 180 A CB 1.050 20.000 19.000 -0.083 0.000 1.125 180 A HN 1.120 nan 8.150 nan 0.000 0.517 181 V N 3.711 123.573 119.914 -0.087 0.000 2.407 181 V HA 0.345 4.465 4.120 0.000 0.000 0.278 181 V C -0.135 175.878 176.094 -0.134 0.000 1.037 181 V CA -0.328 61.931 62.300 -0.068 0.000 0.900 181 V CB 1.258 33.076 31.823 -0.009 0.000 0.983 181 V HN 0.595 nan 8.190 nan 0.000 0.459 182 V N 4.149 123.911 119.914 -0.253 0.000 2.409 182 V HA 0.647 4.768 4.120 0.000 0.000 0.291 182 V C 0.707 176.769 176.094 -0.053 0.000 1.020 182 V CA -0.441 61.702 62.300 -0.260 0.000 0.848 182 V CB 1.669 33.096 31.823 -0.660 0.000 0.990 182 V HN 0.940 nan 8.190 nan 0.000 0.430 183 G N 3.569 112.388 108.800 0.031 0.000 2.338 183 G HA2 0.548 4.508 3.960 0.000 0.000 0.298 183 G HA3 0.548 4.508 3.960 0.000 0.000 0.298 183 G C -0.759 174.222 174.900 0.134 0.000 1.140 183 G CA -0.308 44.857 45.100 0.108 0.000 0.860 183 G HN 0.538 nan 8.290 nan 0.000 0.470 184 V N 4.797 124.813 119.914 0.170 0.000 2.398 184 V HA 0.296 4.417 4.120 0.000 0.000 0.286 184 V C -1.933 174.243 176.094 0.137 0.000 1.026 184 V CA -1.655 60.744 62.300 0.164 0.000 0.868 184 V CB 2.024 33.958 31.823 0.186 0.000 0.982 184 V HN 0.588 nan 8.190 nan 0.000 0.443 185 P HA 0.039 nan 4.420 nan 0.000 0.265 185 P C 0.058 177.414 177.300 0.093 0.000 1.187 185 P CA 0.218 63.378 63.100 0.098 0.000 0.766 185 P CB 0.156 31.904 31.700 0.079 0.000 0.820 186 T N 2.522 117.130 114.554 0.089 0.000 2.867 186 T HA 0.113 4.463 4.350 0.000 0.000 0.297 186 T C 0.365 175.104 174.700 0.064 0.000 0.989 186 T CA -0.081 62.067 62.100 0.080 0.000 1.159 186 T CB -0.049 68.864 68.868 0.075 0.000 0.928 186 T HN 0.043 nan 8.240 nan 0.000 0.538 187 V N 6.042 125.995 119.914 0.065 0.000 2.498 187 V HA 0.378 4.498 4.120 0.000 0.000 0.279 187 V C 0.603 176.715 176.094 0.031 0.000 1.048 187 V CA -0.297 62.036 62.300 0.054 0.000 0.967 187 V CB 0.864 32.731 31.823 0.073 0.000 0.988 187 V HN 0.740 nan 8.190 nan 0.000 0.473 188 R N 2.711 123.223 120.500 0.021 0.000 2.807 188 R HA 0.507 4.847 4.340 0.000 0.000 0.276 188 R C -0.661 175.637 176.300 -0.004 0.000 0.979 188 R CA -0.978 55.124 56.100 0.005 0.000 0.928 188 R CB 1.904 32.211 30.300 0.011 0.000 1.191 188 R HN 0.604 nan 8.270 nan 0.000 0.471 189 E N 0.676 120.866 120.200 -0.017 0.000 2.410 189 E HA 0.035 4.385 4.350 0.000 0.000 0.255 189 E C 0.910 177.505 176.600 -0.008 0.000 1.194 189 E CA 0.164 56.553 56.400 -0.018 0.000 0.955 189 E CB 0.673 30.357 29.700 -0.027 0.000 0.988 189 E HN 0.763 nan 8.360 nan 0.000 0.461 190 A N 1.674 124.490 122.820 -0.007 0.000 1.986 190 A HA -0.227 4.093 4.320 0.000 0.000 0.220 190 A C 1.292 178.874 177.584 -0.004 0.000 1.171 190 A CA 2.196 54.231 52.037 -0.004 0.000 0.640 190 A CB -0.482 18.515 19.000 -0.004 0.000 0.811 190 A HN 0.589 nan 8.150 nan 0.000 0.451 191 D N -2.852 117.544 120.400 -0.007 0.000 2.340 191 D HA 0.310 4.950 4.640 0.000 0.000 0.220 191 D C 1.158 177.455 176.300 -0.005 0.000 1.039 191 D CA 1.014 55.010 54.000 -0.007 0.000 0.866 191 D CB -0.337 40.457 40.800 -0.009 0.000 0.913 191 D HN 0.775 nan 8.370 nan 0.000 0.523 192 G N -0.066 108.733 108.800 -0.003 0.000 2.218 192 G HA2 -0.245 3.716 3.960 0.000 0.000 0.216 192 G HA3 -0.245 3.716 3.960 0.000 0.000 0.216 192 G C -0.011 174.888 174.900 -0.001 0.000 0.994 192 G CA -0.082 45.019 45.100 0.001 0.000 0.637 192 G HN 0.439 nan 8.290 nan 0.000 0.505 193 L N 2.435 123.653 121.223 -0.009 0.000 2.559 193 L HA 0.631 4.971 4.340 0.000 0.000 0.274 193 L C 1.058 177.918 176.870 -0.016 0.000 1.205 193 L CA 0.358 55.190 54.840 -0.013 0.000 0.907 193 L CB 0.276 42.323 42.059 -0.021 0.000 1.153 193 L HN 1.031 nan 8.230 nan 0.000 0.490 194 A N 7.044 129.859 122.820 -0.008 0.000 2.520 194 A HA 0.240 4.560 4.320 0.000 0.000 0.245 194 A C 0.435 177.997 177.584 -0.036 0.000 1.072 194 A CA -0.280 51.755 52.037 -0.004 0.000 0.761 194 A CB -0.277 18.733 19.000 0.016 0.000 1.004 194 A HN 0.838 nan 8.150 nan 0.000 0.499 195 M N 2.165 121.727 119.600 -0.062 0.000 2.239 195 M HA 0.268 4.748 4.480 0.000 0.000 0.348 195 M C 0.431 176.606 176.300 -0.207 0.000 1.239 195 M CA 0.810 56.000 55.300 -0.183 0.000 1.114 195 M CB 0.571 33.015 32.600 -0.260 0.000 1.641 195 M HN 0.699 nan 8.290 nan 0.000 0.453 196 S N 0.412 115.957 115.700 -0.259 0.000 2.542 196 S HA 0.247 4.717 4.470 0.000 0.000 0.276 196 S C 0.445 175.000 174.600 -0.075 0.000 1.148 196 S CA -0.714 57.442 58.200 -0.073 0.000 0.886 196 S CB 1.771 64.977 63.200 0.009 0.000 1.109 196 S HN 0.739 nan 8.310 nan 0.000 0.458 197 S N 2.592 118.355 115.700 0.105 0.000 2.383 197 S HA -0.165 4.305 4.470 0.000 0.000 0.229 197 S C 1.935 176.483 174.600 -0.087 0.000 1.030 197 S CA 1.588 59.820 58.200 0.053 0.000 1.002 197 S CB -0.305 62.965 63.200 0.116 0.000 0.829 197 S HN 0.789 nan 8.310 nan 0.000 0.467 198 R N 1.568 122.068 120.500 -0.001 0.000 2.285 198 R HA 0.061 4.401 4.340 0.000 0.000 0.213 198 R C 0.992 177.286 176.300 -0.011 0.000 1.068 198 R CA 1.165 57.292 56.100 0.045 0.000 1.004 198 R CB -0.540 29.871 30.300 0.185 0.000 0.873 198 R HN 0.213 nan 8.270 nan 0.000 0.467 199 N N 2.135 120.798 118.700 -0.062 0.000 2.443 199 N HA -0.156 4.584 4.740 0.000 0.000 0.184 199 N C 1.547 176.996 175.510 -0.101 0.000 1.037 199 N CA 1.393 54.410 53.050 -0.056 0.000 0.896 199 N CB -0.272 38.172 38.487 -0.072 0.000 0.959 199 N HN 0.562 nan 8.380 nan 0.000 0.442 200 R N -0.447 119.913 120.500 -0.234 0.000 2.237 200 R HA -0.075 4.265 4.340 0.000 0.000 0.219 200 R C 0.972 177.125 176.300 -0.245 0.000 1.080 200 R CA 1.015 56.944 56.100 -0.286 0.000 0.995 200 R CB -0.615 29.428 30.300 -0.427 0.000 0.875 200 R HN 0.338 nan 8.270 nan 0.000 0.462 201 Y N 1.260 121.549 120.300 -0.019 0.000 2.517 201 Y HA 0.214 4.764 4.550 0.000 0.000 0.281 201 Y C 0.732 176.623 175.900 -0.016 0.000 1.125 201 Y CA -0.668 57.423 58.100 -0.016 0.000 1.283 201 Y CB 0.329 38.779 38.460 -0.015 0.000 1.042 201 Y HN -0.102 nan 8.280 nan 0.000 0.547 202 L N 2.605 123.895 121.223 0.112 0.000 2.462 202 L HA 0.036 4.376 4.340 0.000 0.000 0.272 202 L C 0.112 177.004 176.870 0.037 0.000 1.166 202 L CA -0.502 54.374 54.840 0.060 0.000 0.880 202 L CB 0.042 42.118 42.059 0.028 0.000 1.142 202 L HN 0.243 nan 8.230 nan 0.000 0.473 203 D N 3.657 124.076 120.400 0.031 0.000 2.398 203 D HA 0.178 4.818 4.640 0.000 0.000 0.247 203 D C -1.956 174.349 176.300 0.009 0.000 1.227 203 D CA -1.927 52.084 54.000 0.019 0.000 0.980 203 D CB 0.189 40.999 40.800 0.017 0.000 1.106 203 D HN 0.121 nan 8.370 nan 0.000 0.493 204 P HA -0.174 nan 4.420 nan 0.000 0.215 204 P C 1.261 178.560 177.300 -0.001 0.000 1.157 204 P CA 2.750 65.850 63.100 -0.000 0.000 0.874 204 P CB -0.132 31.567 31.700 -0.001 0.000 0.790 205 A N -0.599 122.221 122.820 -0.000 0.000 1.902 205 A HA -0.264 4.056 4.320 0.000 0.000 0.217 205 A C 2.209 179.792 177.584 -0.002 0.000 1.181 205 A CA 1.704 53.740 52.037 -0.001 0.000 0.623 205 A CB -1.277 17.722 19.000 -0.001 0.000 0.818 205 A HN 0.229 nan 8.150 nan 0.000 0.443 206 Q N -1.263 118.538 119.800 0.001 0.000 2.079 206 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 206 Q C 2.300 178.300 176.000 -0.000 0.000 0.974 206 Q CA 1.460 57.264 55.803 0.001 0.000 0.840 206 Q CB -0.175 28.568 28.738 0.008 0.000 0.898 206 Q HN 0.562 nan 8.270 nan 0.000 0.430 207 R N 1.175 121.675 120.500 -0.000 0.000 2.096 207 R HA -0.088 4.253 4.340 0.000 0.000 0.235 207 R C 1.892 178.187 176.300 -0.008 0.000 1.127 207 R CA 1.590 57.687 56.100 -0.005 0.000 0.968 207 R CB -0.592 29.703 30.300 -0.008 0.000 0.861 207 R HN 0.241 nan 8.270 nan 0.000 0.440 208 A N 0.142 122.958 122.820 -0.007 0.000 1.897 208 A HA 0.079 4.399 4.320 0.000 0.000 0.215 208 A C 2.345 179.924 177.584 -0.008 0.000 1.181 208 A CA 1.435 53.468 52.037 -0.007 0.000 0.620 208 A CB -0.954 18.042 19.000 -0.006 0.000 0.821 208 A HN 0.460 nan 8.150 nan 0.000 0.443 209 A N -0.160 122.655 122.820 -0.008 0.000 2.015 209 A HA 0.227 4.547 4.320 0.000 0.000 0.219 209 A C 2.357 179.934 177.584 -0.011 0.000 1.163 209 A CA 1.694 53.725 52.037 -0.009 0.000 0.646 209 A CB -0.801 18.194 19.000 -0.009 0.000 0.806 209 A HN 1.032 nan 8.150 nan 0.000 0.448 210 A N -0.639 122.174 122.820 -0.011 0.000 2.070 210 A HA 0.027 4.347 4.320 0.000 0.000 0.220 210 A C 2.140 179.716 177.584 -0.013 0.000 1.159 210 A CA 1.404 53.433 52.037 -0.013 0.000 0.656 210 A CB -0.843 18.150 19.000 -0.011 0.000 0.800 210 A HN 0.723 nan 8.150 nan 0.000 0.453 211 V N -0.209 119.699 119.914 -0.011 0.000 2.720 211 V HA -0.184 3.937 4.120 0.000 0.000 0.256 211 V C 2.647 178.736 176.094 -0.009 0.000 1.082 211 V CA 1.943 64.237 62.300 -0.010 0.000 1.101 211 V CB -0.725 31.093 31.823 -0.009 0.000 0.693 211 V HN 0.612 nan 8.190 nan 0.000 0.479 212 A N -0.305 122.508 122.820 -0.011 0.000 1.978 212 A HA -0.186 4.135 4.320 0.000 0.000 0.220 212 A C 2.025 179.602 177.584 -0.011 0.000 1.170 212 A CA 2.126 54.157 52.037 -0.010 0.000 0.636 212 A CB -0.526 18.467 19.000 -0.012 0.000 0.810 212 A HN 0.533 nan 8.150 nan 0.000 0.448 213 L N 0.480 121.694 121.223 -0.015 0.000 1.994 213 L HA -0.167 4.173 4.340 0.000 0.000 0.208 213 L C 3.058 179.924 176.870 -0.007 0.000 1.071 213 L CA 2.432 57.262 54.840 -0.017 0.000 0.745 213 L CB -0.801 41.243 42.059 -0.024 0.000 0.892 213 L HN 0.569 nan 8.230 nan 0.000 0.431 214 S N -0.855 114.844 115.700 -0.003 0.000 2.383 214 S HA -0.097 4.374 4.470 0.000 0.000 0.227 214 S C 2.139 176.745 174.600 0.009 0.000 1.026 214 S CA 0.695 58.898 58.200 0.005 0.000 0.981 214 S CB -0.739 62.464 63.200 0.005 0.000 0.818 214 S HN 0.301 nan 8.310 nan 0.000 0.472 215 A N 2.047 124.870 122.820 0.005 0.000 1.933 215 A HA 0.311 4.631 4.320 0.000 0.000 0.218 215 A C 2.497 180.089 177.584 0.012 0.000 1.175 215 A CA 1.668 53.709 52.037 0.007 0.000 0.628 215 A CB -1.373 17.626 19.000 -0.001 0.000 0.814 215 A HN 0.842 nan 8.150 nan 0.000 0.444 216 A N -0.278 122.546 122.820 0.007 0.000 1.898 216 A HA 0.037 4.357 4.320 0.000 0.000 0.216 216 A C 2.151 179.745 177.584 0.016 0.000 1.181 216 A CA 1.352 53.394 52.037 0.009 0.000 0.620 216 A CB -0.515 18.485 19.000 0.001 0.000 0.819 216 A HN 0.462 nan 8.150 nan 0.000 0.442 217 L N -0.086 121.146 121.223 0.014 0.000 2.027 217 L HA -0.153 4.187 4.340 0.000 0.000 0.206 217 L C 3.042 179.932 176.870 0.032 0.000 1.074 217 L CA 1.855 56.703 54.840 0.014 0.000 0.745 217 L CB -1.036 41.026 42.059 0.005 0.000 0.898 217 L HN 0.640 nan 8.230 nan 0.000 0.433 218 T N -2.445 112.141 114.554 0.053 0.000 2.821 218 T HA -0.096 4.254 4.350 0.000 0.000 0.267 218 T C 1.948 176.755 174.700 0.179 0.000 1.046 218 T CA 0.904 63.074 62.100 0.118 0.000 1.139 218 T CB -0.338 68.593 68.868 0.105 0.000 0.871 218 T HN 0.294 nan 8.240 nan 0.000 0.454 219 A N 1.919 124.796 122.820 0.096 0.000 1.902 219 A HA 0.352 4.672 4.320 0.000 0.000 0.217 219 A C 2.828 180.466 177.584 0.089 0.000 1.181 219 A CA 1.806 53.896 52.037 0.088 0.000 0.623 219 A CB -1.385 17.638 19.000 0.039 0.000 0.818 219 A HN 0.749 nan 8.150 nan 0.000 0.443 220 A N -0.117 122.735 122.820 0.052 0.000 1.902 220 A HA 0.178 4.498 4.320 0.000 0.000 0.217 220 A C 2.492 180.079 177.584 0.004 0.000 1.181 220 A CA 1.984 54.036 52.037 0.024 0.000 0.623 220 A CB -0.992 18.013 19.000 0.009 0.000 0.818 220 A HN 1.057 nan 8.150 nan 0.000 0.443 221 A N -0.787 122.025 122.820 -0.012 0.000 1.940 221 A HA -0.183 4.137 4.320 0.000 0.000 0.219 221 A C 1.942 179.392 177.584 -0.223 0.000 1.176 221 A CA 2.003 53.967 52.037 -0.122 0.000 0.631 221 A CB -0.796 18.107 19.000 -0.162 0.000 0.814 221 A HN 0.692 nan 8.150 nan 0.000 0.446 222 H N -1.067 117.999 119.070 -0.007 0.000 2.448 222 H HA 0.304 4.860 4.556 0.000 0.000 0.292 222 H C 2.278 177.603 175.328 -0.004 0.000 1.035 222 H CA 0.957 57.002 56.048 -0.005 0.000 1.349 222 H CB -0.017 29.742 29.762 -0.004 0.000 1.425 222 H HN 0.505 nan 8.280 nan 0.000 0.539 223 A N 0.860 123.729 122.820 0.083 0.000 2.119 223 A HA 0.046 4.366 4.320 0.000 0.000 0.217 223 A C 2.379 179.972 177.584 0.015 0.000 1.153 223 A CA 0.957 53.021 52.037 0.045 0.000 0.692 223 A CB -0.745 18.275 19.000 0.034 0.000 0.799 223 A HN 0.445 nan 8.150 nan 0.000 0.458 224 A N 0.222 123.037 122.820 -0.008 0.000 2.076 224 A HA -0.128 4.193 4.320 0.000 0.000 0.220 224 A C 2.304 179.878 177.584 -0.018 0.000 1.160 224 A CA 2.228 54.252 52.037 -0.022 0.000 0.653 224 A CB -1.358 17.613 19.000 -0.047 0.000 0.801 224 A HN 0.793 nan 8.150 nan 0.000 0.455 225 T N -2.726 111.821 114.554 -0.012 0.000 2.929 225 T HA 0.106 4.456 4.350 0.000 0.000 0.271 225 T C 1.498 176.197 174.700 -0.001 0.000 1.085 225 T CA 1.350 63.446 62.100 -0.006 0.000 1.125 225 T CB -0.327 68.543 68.868 0.004 0.000 0.874 225 T HN 0.612 nan 8.240 nan 0.000 0.494 226 A N 0.724 123.546 122.820 0.002 0.000 2.275 226 A HA 0.668 4.988 4.320 0.000 0.000 0.212 226 A C 1.248 178.832 177.584 -0.000 0.000 1.201 226 A CA 0.246 52.285 52.037 0.003 0.000 0.843 226 A CB -0.644 18.360 19.000 0.007 0.000 0.873 226 A HN 1.354 nan 8.150 nan 0.000 0.492 227 G N -2.775 106.023 108.800 -0.004 0.000 2.479 227 G HA2 0.331 4.292 3.960 0.000 0.000 0.686 227 G HA3 0.331 4.292 3.960 0.000 0.000 0.686 227 G C 0.676 175.572 174.900 -0.006 0.000 1.295 227 G CA -0.247 44.850 45.100 -0.005 0.000 0.922 227 G HN 1.150 nan 8.290 nan 0.000 0.582 228 A N -0.654 122.162 122.820 -0.007 0.000 1.898 228 A HA 0.030 4.350 4.320 0.000 0.000 0.216 228 A C 2.277 179.860 177.584 -0.003 0.000 1.181 228 A CA 2.701 54.734 52.037 -0.007 0.000 0.620 228 A CB -0.442 18.553 19.000 -0.007 0.000 0.819 228 A HN 1.212 nan 8.150 nan 0.000 0.442 229 Q N -0.168 119.631 119.800 -0.001 0.000 2.079 229 Q HA 0.005 4.346 4.340 0.000 0.000 0.200 229 Q C 2.054 178.056 176.000 0.003 0.000 0.974 229 Q CA 2.004 57.808 55.803 0.002 0.000 0.840 229 Q CB -0.592 28.147 28.738 0.002 0.000 0.898 229 Q HN 0.554 nan 8.270 nan 0.000 0.430 230 A N 0.141 122.963 122.820 0.003 0.000 1.933 230 A HA -0.055 4.265 4.320 0.000 0.000 0.218 230 A C 2.255 179.843 177.584 0.007 0.000 1.175 230 A CA 1.807 53.847 52.037 0.005 0.000 0.628 230 A CB -1.089 17.914 19.000 0.006 0.000 0.814 230 A HN 0.495 nan 8.150 nan 0.000 0.444 231 A N -0.298 122.524 122.820 0.003 0.000 1.873 231 A HA -0.015 4.306 4.320 0.000 0.000 0.215 231 A C 2.182 179.769 177.584 0.005 0.000 1.186 231 A CA 1.457 53.496 52.037 0.003 0.000 0.616 231 A CB -0.593 18.402 19.000 -0.007 0.000 0.823 231 A HN 0.458 nan 8.150 nan 0.000 0.442 232 L N -0.468 120.758 121.223 0.005 0.000 2.017 232 L HA -0.194 4.146 4.340 0.000 0.000 0.208 232 L C 2.093 178.969 176.870 0.009 0.000 1.073 232 L CA 1.510 56.355 54.840 0.008 0.000 0.745 232 L CB -0.605 41.460 42.059 0.009 0.000 0.894 232 L HN 0.306 nan 8.230 nan 0.000 0.432 233 D N 0.013 120.418 120.400 0.008 0.000 2.144 233 D HA -0.140 4.500 4.640 0.000 0.000 0.200 233 D C 2.212 178.517 176.300 0.008 0.000 0.978 233 D CA 1.392 55.397 54.000 0.008 0.000 0.833 233 D CB -0.076 40.728 40.800 0.007 0.000 0.961 233 D HN 0.314 nan 8.370 nan 0.000 0.470 234 A N 1.030 123.856 122.820 0.010 0.000 1.902 234 A HA -0.039 4.281 4.320 0.000 0.000 0.217 234 A C 2.309 179.900 177.584 0.011 0.000 1.181 234 A CA 2.198 54.243 52.037 0.012 0.000 0.623 234 A CB -0.724 18.287 19.000 0.018 0.000 0.818 234 A HN 0.236 nan 8.150 nan 0.000 0.443 235 A N -0.320 122.507 122.820 0.011 0.000 1.898 235 A HA -0.130 4.190 4.320 0.000 0.000 0.216 235 A C 2.234 179.821 177.584 0.006 0.000 1.181 235 A CA 1.425 53.468 52.037 0.009 0.000 0.620 235 A CB -0.449 18.557 19.000 0.010 0.000 0.819 235 A HN 0.540 nan 8.150 nan 0.000 0.442 236 R N -0.488 120.016 120.500 0.007 0.000 2.096 236 R HA -0.094 4.246 4.340 0.000 0.000 0.235 236 R C 2.457 178.759 176.300 0.002 0.000 1.127 236 R CA 1.193 57.296 56.100 0.005 0.000 0.968 236 R CB -0.452 29.853 30.300 0.007 0.000 0.861 236 R HN 0.518 nan 8.270 nan 0.000 0.440 237 A N 0.648 123.470 122.820 0.003 0.000 1.902 237 A HA -0.109 4.211 4.320 0.000 0.000 0.217 237 A C 2.352 179.936 177.584 0.000 0.000 1.181 237 A CA 1.338 53.376 52.037 0.002 0.000 0.623 237 A CB -0.491 18.511 19.000 0.003 0.000 0.818 237 A HN 0.111 nan 8.150 nan 0.000 0.443 238 V N 0.170 120.084 119.914 0.001 0.000 2.295 238 V HA -0.264 3.856 4.120 0.000 0.000 0.246 238 V C 2.572 178.663 176.094 -0.004 0.000 1.049 238 V CA 2.012 64.311 62.300 -0.001 0.000 1.024 238 V CB -0.826 30.998 31.823 0.001 0.000 0.648 238 V HN 0.571 nan 8.190 nan 0.000 0.447 239 L N -0.222 120.998 121.223 -0.006 0.000 2.083 239 L HA -0.188 4.152 4.340 0.000 0.000 0.209 239 L C 2.225 179.090 176.870 -0.009 0.000 1.083 239 L CA 1.477 56.311 54.840 -0.011 0.000 0.752 239 L CB -0.737 41.314 42.059 -0.014 0.000 0.899 239 L HN 0.315 nan 8.230 nan 0.000 0.433 240 D N 0.130 120.527 120.400 -0.006 0.000 2.310 240 D HA -0.084 4.557 4.640 0.000 0.000 0.212 240 D C 1.920 178.217 176.300 -0.005 0.000 0.965 240 D CA 1.116 55.113 54.000 -0.005 0.000 0.879 240 D CB 0.170 40.969 40.800 -0.002 0.000 0.921 240 D HN 0.318 nan 8.370 nan 0.000 0.510 241 A N -0.189 122.628 122.820 -0.005 0.000 2.251 241 A HA 0.468 4.788 4.320 0.000 0.000 0.209 241 A C 1.012 178.592 177.584 -0.006 0.000 1.187 241 A CA 0.217 52.251 52.037 -0.005 0.000 0.823 241 A CB 0.191 19.188 19.000 -0.004 0.000 0.846 241 A HN 0.134 nan 8.150 nan 0.000 0.486 242 A N 1.300 124.116 122.820 -0.008 0.000 2.317 242 A HA 0.690 5.010 4.320 0.000 0.000 0.327 242 A C -2.665 174.914 177.584 -0.009 0.000 1.178 242 A CA -1.663 50.368 52.037 -0.009 0.000 0.817 242 A CB 0.699 19.692 19.000 -0.011 0.000 1.189 242 A HN 0.212 nan 8.150 nan 0.000 0.489 243 P HA 0.433 nan 4.420 nan 0.000 0.284 243 P C 0.588 177.883 177.300 -0.009 0.000 1.258 243 P CA 0.707 63.803 63.100 -0.008 0.000 0.824 243 P CB 1.321 33.017 31.700 -0.006 0.000 1.038 244 G N 0.806 109.600 108.800 -0.010 0.000 2.249 244 G HA2 -0.172 3.789 3.960 0.000 0.000 0.273 244 G HA3 -0.172 3.789 3.960 0.000 0.000 0.273 244 G C -0.197 174.695 174.900 -0.015 0.000 1.036 244 G CA 0.029 45.123 45.100 -0.011 0.000 0.824 244 G HN 0.514 nan 8.290 nan 0.000 0.504 245 V N 0.435 120.339 119.914 -0.017 0.000 2.304 245 V HA 0.699 4.819 4.120 0.000 0.000 0.278 245 V C 0.595 176.673 176.094 -0.027 0.000 1.018 245 V CA -0.375 61.911 62.300 -0.023 0.000 0.814 245 V CB 1.353 33.161 31.823 -0.024 0.000 1.021 245 V HN 1.035 nan 8.190 nan 0.000 0.440 246 A N 5.437 128.239 122.820 -0.030 0.000 2.391 246 A HA 0.605 4.925 4.320 0.000 0.000 0.316 246 A C -0.039 177.518 177.584 -0.045 0.000 1.381 246 A CA -0.280 51.739 52.037 -0.030 0.000 0.998 246 A CB 0.226 19.210 19.000 -0.026 0.000 1.147 246 A HN 0.611 nan 8.150 nan 0.000 0.545 247 V N 3.296 123.185 119.914 -0.043 0.000 2.521 247 V HA 0.005 4.125 4.120 0.000 0.000 0.286 247 V C 1.205 177.264 176.094 -0.058 0.000 1.034 247 V CA 0.642 62.903 62.300 -0.065 0.000 1.045 247 V CB 1.070 32.865 31.823 -0.046 0.000 0.974 247 V HN 1.025 nan 8.190 nan 0.000 0.480 248 D N 3.394 123.726 120.400 -0.113 0.000 2.216 248 D HA 0.041 4.682 4.640 0.000 0.000 0.208 248 D C 0.018 176.354 176.300 0.059 0.000 0.960 248 D CA 0.998 54.972 54.000 -0.044 0.000 0.861 248 D CB 0.368 41.128 40.800 -0.067 0.000 0.985 248 D HN 0.649 nan 8.370 nan 0.000 0.493 249 Y N -1.861 118.444 120.300 0.009 0.000 2.604 249 Y HA 0.564 5.114 4.550 0.000 0.000 0.331 249 Y C -2.011 173.895 175.900 0.010 0.000 1.158 249 Y CA -1.778 56.329 58.100 0.011 0.000 1.056 249 Y CB 0.743 39.212 38.460 0.017 0.000 1.330 249 Y HN -0.174 nan 8.280 nan 0.000 0.457 250 L N 2.856 124.231 121.223 0.254 0.000 2.555 250 L HA 0.643 4.984 4.340 0.000 0.000 0.264 250 L C -1.800 175.166 176.870 0.159 0.000 0.972 250 L CA -0.289 54.650 54.840 0.164 0.000 0.876 250 L CB 1.529 43.626 42.059 0.064 0.000 1.216 250 L HN 0.776 nan 8.230 nan 0.000 0.415 251 E N 4.330 124.634 120.200 0.173 0.000 2.272 251 E HA 0.423 4.773 4.350 0.000 0.000 0.269 251 E C -1.624 175.001 176.600 0.041 0.000 0.877 251 E CA -0.858 55.589 56.400 0.079 0.000 0.755 251 E CB 3.103 32.821 29.700 0.030 0.000 1.192 251 E HN 0.485 nan 8.360 nan 0.000 0.422 252 L N 3.331 124.563 121.223 0.015 0.000 2.272 252 L HA 0.425 4.765 4.340 0.000 0.000 0.289 252 L C -0.601 176.262 176.870 -0.012 0.000 1.032 252 L CA -0.053 54.784 54.840 -0.005 0.000 0.810 252 L CB 0.397 42.452 42.059 -0.007 0.000 1.205 252 L HN 0.379 nan 8.230 nan 0.000 0.422 253 R N 1.989 122.477 120.500 -0.020 0.000 2.905 253 R HA 0.453 4.793 4.340 0.000 0.000 0.260 253 R C -1.056 175.236 176.300 -0.014 0.000 1.086 253 R CA -0.826 55.265 56.100 -0.015 0.000 0.978 253 R CB 1.129 31.423 30.300 -0.010 0.000 1.215 253 R HN 0.766 nan 8.270 nan 0.000 0.480 254 D N -0.483 119.914 120.400 -0.004 0.000 2.414 254 D HA 0.050 4.690 4.640 0.000 0.000 0.251 254 D C 1.516 177.834 176.300 0.029 0.000 1.252 254 D CA -0.469 53.532 54.000 0.002 0.000 0.999 254 D CB 0.352 41.152 40.800 -0.000 0.000 1.093 254 D HN 0.585 nan 8.370 nan 0.000 0.515 255 I N -3.875 116.720 120.570 0.042 0.000 2.756 255 I HA 0.130 4.300 4.170 0.000 0.000 0.262 255 I C 1.455 177.674 176.117 0.169 0.000 1.225 255 I CA 1.022 62.391 61.300 0.116 0.000 1.472 255 I CB -0.512 37.547 38.000 0.099 0.000 1.094 255 I HN 0.378 nan 8.210 nan 0.000 0.454 256 G N 0.872 109.714 108.800 0.070 0.000 3.189 256 G HA2 0.372 4.333 3.960 0.000 0.000 0.225 256 G HA3 0.372 4.333 3.960 0.000 0.000 0.225 256 G C 0.914 175.817 174.900 0.005 0.000 1.159 256 G CA -0.260 44.850 45.100 0.016 0.000 0.763 256 G HN 0.460 nan 8.290 nan 0.000 0.549 257 L N -1.364 119.889 121.223 0.050 0.000 4.351 257 L HA -0.167 4.173 4.340 0.000 0.000 0.410 257 L C 1.475 178.335 176.870 -0.017 0.000 1.150 257 L CA -0.065 54.790 54.840 0.024 0.000 0.961 257 L CB -1.836 40.228 42.059 0.008 0.000 2.130 257 L HN 0.362 nan 8.230 nan 0.000 0.787 258 G N -0.336 108.455 108.800 -0.015 0.000 2.510 258 G HA2 0.557 4.517 3.960 0.000 0.000 0.280 258 G HA3 0.557 4.517 3.960 0.000 0.000 0.280 258 G C -2.545 172.344 174.900 -0.019 0.000 1.386 258 G CA -0.876 44.209 45.100 -0.024 0.000 1.047 258 G HN -0.009 nan 8.290 nan 0.000 0.527 259 P HA 0.160 nan 4.420 nan 0.000 0.268 259 P C -0.108 177.184 177.300 -0.013 0.000 1.204 259 P CA -0.264 62.826 63.100 -0.016 0.000 0.768 259 P CB 0.636 32.327 31.700 -0.015 0.000 0.842 260 M N 6.287 125.879 119.600 -0.013 0.000 2.238 260 M HA 0.218 4.698 4.480 0.000 0.000 0.350 260 M C -2.299 173.995 176.300 -0.011 0.000 1.321 260 M CA -1.576 53.716 55.300 -0.013 0.000 1.097 260 M CB -0.606 31.986 32.600 -0.013 0.000 1.713 260 M HN 0.195 nan 8.290 nan 0.000 0.455 261 P HA 0.162 nan 4.420 nan 0.000 0.274 261 P C 0.621 177.915 177.300 -0.010 0.000 1.246 261 P CA -0.437 62.657 63.100 -0.010 0.000 0.795 261 P CB 0.489 32.183 31.700 -0.009 0.000 1.006 262 L N -0.811 120.407 121.223 -0.008 0.000 2.010 262 L HA -0.199 4.141 4.340 0.000 0.000 0.219 262 L C 1.318 178.183 176.870 -0.009 0.000 1.077 262 L CA 1.702 56.537 54.840 -0.008 0.000 0.773 262 L CB -0.836 41.219 42.059 -0.007 0.000 0.892 262 L HN 0.604 nan 8.230 nan 0.000 0.436 263 N N -1.355 117.339 118.700 -0.009 0.000 3.204 263 N HA 0.522 5.262 4.740 0.000 0.000 0.285 263 N C -0.198 175.305 175.510 -0.012 0.000 1.536 263 N CA 0.302 53.346 53.050 -0.011 0.000 0.832 263 N CB 1.808 40.289 38.487 -0.010 0.000 1.645 263 N HN 0.131 nan 8.380 nan 0.000 0.586 264 G N -0.321 108.470 108.800 -0.014 0.000 2.447 264 G HA2 -0.047 3.913 3.960 0.000 0.000 0.220 264 G HA3 -0.047 3.913 3.960 0.000 0.000 0.220 264 G C -1.274 173.615 174.900 -0.019 0.000 1.261 264 G CA -0.204 44.888 45.100 -0.014 0.000 1.000 264 G HN 0.793 nan 8.290 nan 0.000 0.515 265 S N -0.123 115.567 115.700 -0.017 0.000 2.592 265 S HA 0.738 5.209 4.470 0.000 0.000 0.271 265 S C 0.776 175.361 174.600 -0.024 0.000 1.326 265 S CA 0.640 58.827 58.200 -0.022 0.000 1.024 265 S CB 1.246 64.438 63.200 -0.014 0.000 0.921 265 S HN 1.984 nan 8.310 nan 0.000 0.527 266 G N 0.602 109.379 108.800 -0.039 0.000 2.619 266 G HA2 0.660 4.620 3.960 0.000 0.000 0.305 266 G HA3 0.660 4.620 3.960 0.000 0.000 0.305 266 G C -1.785 173.061 174.900 -0.091 0.000 1.330 266 G CA -0.806 44.266 45.100 -0.047 0.000 0.789 266 G HN 0.534 nan 8.290 nan 0.000 0.487 267 R N -1.063 119.369 120.500 -0.114 0.000 2.621 267 R HA 0.675 5.015 4.340 0.000 0.000 0.284 267 R C -1.794 174.428 176.300 -0.130 0.000 0.998 267 R CA -0.668 55.307 56.100 -0.209 0.000 0.895 267 R CB 1.734 31.785 30.300 -0.417 0.000 1.195 267 R HN 0.579 nan 8.270 nan 0.000 0.450 268 L N 5.101 126.256 121.223 -0.113 0.000 2.287 268 L HA 0.624 4.964 4.340 0.000 0.000 0.287 268 L C -1.746 175.111 176.870 -0.020 0.000 1.022 268 L CA -0.393 54.420 54.840 -0.045 0.000 0.814 268 L CB 1.274 43.315 42.059 -0.031 0.000 1.217 268 L HN 0.611 nan 8.230 nan 0.000 0.420 269 L N 5.836 127.092 121.223 0.055 0.000 2.362 269 L HA 0.808 5.148 4.340 0.000 0.000 0.271 269 L C -0.549 176.452 176.870 0.218 0.000 1.002 269 L CA -0.622 54.308 54.840 0.149 0.000 0.818 269 L CB 1.957 44.157 42.059 0.235 0.000 1.298 269 L HN 0.420 nan 8.230 nan 0.000 0.420 270 V N 1.440 121.419 119.914 0.107 0.000 3.007 270 V HA 0.985 5.105 4.120 0.000 0.000 0.311 270 V C -1.342 174.549 176.094 -0.339 0.000 1.120 270 V CA -0.219 62.025 62.300 -0.094 0.000 0.980 270 V CB 2.096 33.882 31.823 -0.061 0.000 1.033 270 V HN 0.933 nan 8.190 nan 0.000 0.429 271 A N 4.162 126.567 122.820 -0.692 0.000 2.520 271 A HA 1.056 5.376 4.320 0.000 0.000 0.298 271 A C -0.711 176.645 177.584 -0.381 0.000 1.051 271 A CA -0.001 51.697 52.037 -0.565 0.000 0.690 271 A CB 1.876 20.390 19.000 -0.811 0.000 1.281 271 A HN 2.263 nan 8.150 nan 0.000 0.402 272 A N 1.489 124.184 122.820 -0.209 0.000 2.606 272 A HA 0.838 5.158 4.320 0.000 0.000 0.293 272 A C -0.846 176.685 177.584 -0.088 0.000 1.082 272 A CA -0.702 51.255 52.037 -0.134 0.000 0.685 272 A CB 1.286 20.226 19.000 -0.100 0.000 1.284 272 A HN 0.789 nan 8.150 nan 0.000 0.408 273 R N 0.258 120.720 120.500 -0.065 0.000 2.338 273 R HA 0.576 4.917 4.340 0.000 0.000 0.317 273 R C -1.640 174.640 176.300 -0.034 0.000 0.968 273 R CA -0.533 55.539 56.100 -0.046 0.000 0.849 273 R CB 1.248 31.524 30.300 -0.041 0.000 1.128 273 R HN 0.452 nan 8.270 nan 0.000 0.448 274 L N 3.321 124.530 121.223 -0.025 0.000 2.337 274 L HA 0.364 4.704 4.340 0.000 0.000 0.269 274 L C 0.929 177.791 176.870 -0.012 0.000 1.018 274 L CA 0.343 55.173 54.840 -0.016 0.000 0.876 274 L CB 1.411 43.465 42.059 -0.009 0.000 1.236 274 L HN 0.971 nan 8.230 nan 0.000 0.436 275 G N 2.393 111.184 108.800 -0.016 0.000 2.543 275 G HA2 -0.388 3.572 3.960 0.000 0.000 0.286 275 G HA3 -0.388 3.572 3.960 0.000 0.000 0.286 275 G C 0.743 175.626 174.900 -0.028 0.000 1.153 275 G CA 0.508 45.598 45.100 -0.018 0.000 0.968 275 G HN 0.662 nan 8.290 nan 0.000 0.544 276 T N -1.835 112.696 114.554 -0.039 0.000 3.105 276 T HA 0.493 4.844 4.350 0.000 0.000 0.253 276 T C 0.699 175.358 174.700 -0.067 0.000 1.047 276 T CA 1.336 63.400 62.100 -0.061 0.000 0.944 276 T CB 0.248 69.062 68.868 -0.091 0.000 1.016 276 T HN 0.786 nan 8.240 nan 0.000 0.544 277 T N 2.758 117.291 114.554 -0.035 0.000 2.758 277 T HA 0.437 4.787 4.350 0.000 0.000 0.285 277 T C -0.383 174.310 174.700 -0.012 0.000 0.981 277 T CA -0.724 61.371 62.100 -0.009 0.000 0.965 277 T CB 1.729 70.630 68.868 0.055 0.000 0.927 277 T HN 0.264 nan 8.240 nan 0.000 0.448 278 R N 4.050 124.538 120.500 -0.019 0.000 2.254 278 R HA 0.547 4.887 4.340 0.000 0.000 0.318 278 R C -1.004 175.282 176.300 -0.023 0.000 1.031 278 R CA -0.488 55.592 56.100 -0.035 0.000 0.905 278 R CB 0.359 30.630 30.300 -0.050 0.000 1.050 278 R HN 0.583 nan 8.270 nan 0.000 0.456 279 L N 5.750 126.951 121.223 -0.036 0.000 2.333 279 L HA 0.583 4.923 4.340 0.000 0.000 0.269 279 L C -0.922 175.919 176.870 -0.048 0.000 1.010 279 L CA -1.367 53.457 54.840 -0.026 0.000 0.818 279 L CB 1.726 43.772 42.059 -0.023 0.000 1.306 279 L HN 0.554 nan 8.230 nan 0.000 0.430 280 L N -0.780 120.432 121.223 -0.018 0.000 2.376 280 L HA 0.908 5.248 4.340 0.000 0.000 0.258 280 L C -1.204 175.677 176.870 0.019 0.000 1.013 280 L CA -0.376 54.456 54.840 -0.013 0.000 0.822 280 L CB 1.942 44.024 42.059 0.038 0.000 1.388 280 L HN 0.435 nan 8.230 nan 0.000 0.413 281 D N -0.240 120.176 120.400 0.027 0.000 2.671 281 D HA 0.570 5.210 4.640 0.000 0.000 0.273 281 D C -1.851 174.478 176.300 0.048 0.000 1.264 281 D CA -0.000 54.023 54.000 0.039 0.000 0.788 281 D CB 2.248 43.057 40.800 0.014 0.000 1.324 281 D HN 1.072 nan 8.370 nan 0.000 0.424 282 N N -0.015 118.705 118.700 0.034 0.000 3.046 282 N HA 0.658 5.398 4.740 0.000 0.000 0.243 282 N C -1.774 173.708 175.510 -0.047 0.000 1.452 282 N CA -0.772 52.274 53.050 -0.006 0.000 0.882 282 N CB 1.645 40.123 38.487 -0.016 0.000 1.425 282 N HN 0.420 nan 8.380 nan 0.000 0.517 283 I N -0.489 120.022 120.570 -0.099 0.000 2.918 283 I HA 0.709 4.879 4.170 0.000 0.000 0.301 283 I C -0.998 175.032 176.117 -0.145 0.000 1.312 283 I CA -1.042 60.201 61.300 -0.095 0.000 1.007 283 I CB 2.073 40.045 38.000 -0.045 0.000 1.281 283 I HN 0.974 nan 8.210 nan 0.000 0.440 284 A N 6.966 129.711 122.820 -0.125 0.000 2.462 284 A HA 0.576 4.896 4.320 0.000 0.000 0.243 284 A C -0.714 176.811 177.584 -0.099 0.000 1.076 284 A CA 0.148 52.113 52.037 -0.120 0.000 0.773 284 A CB 0.095 19.050 19.000 -0.074 0.000 1.010 284 A HN 0.468 nan 8.150 nan 0.000 0.493 285 I N 1.810 122.324 120.570 -0.092 0.000 2.582 285 I HA 0.357 4.527 4.170 0.000 0.000 0.292 285 I C -0.714 175.364 176.117 -0.067 0.000 1.066 285 I CA -0.501 60.751 61.300 -0.080 0.000 1.053 285 I CB 1.989 39.948 38.000 -0.068 0.000 1.241 285 I HN 0.595 nan 8.210 nan 0.000 0.421 286 E N 5.796 125.955 120.200 -0.068 0.000 2.155 286 E HA 0.411 4.761 4.350 0.000 0.000 0.264 286 E C -0.484 176.090 176.600 -0.045 0.000 0.886 286 E CA -0.768 55.602 56.400 -0.051 0.000 0.752 286 E CB 2.413 32.083 29.700 -0.050 0.000 1.133 286 E HN 0.270 nan 8.360 nan 0.000 0.414 287 I N 2.340 122.890 120.570 -0.033 0.000 2.379 287 I HA 0.383 4.553 4.170 0.000 0.000 0.290 287 I C 1.120 177.224 176.117 -0.021 0.000 1.063 287 I CA 0.656 61.941 61.300 -0.026 0.000 1.351 287 I CB -0.150 37.838 38.000 -0.021 0.000 1.410 287 I HN 0.641 nan 8.210 nan 0.000 0.505 288 G N 0.000 108.789 108.800 -0.019 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925