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 3coy_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QXXXXXXXXA 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 0.000 177.570 177.584 -0.024 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 3 I N 3.345 123.896 120.570 -0.032 0.000 2.710 3 I HA 0.183 4.342 4.170 -0.017 0.000 0.286 3 I C -1.515 174.587 176.117 -0.026 0.000 1.181 3 I CA -0.832 60.439 61.300 -0.048 0.000 1.430 3 I CB 0.405 38.370 38.000 -0.057 0.000 1.367 3 I HN 0.458 nan 8.210 nan 0.000 0.577 4 P HA 0.091 nan 4.420 nan 0.000 0.269 4 P C -0.689 176.651 177.300 0.066 0.000 1.217 4 P CA -0.433 62.684 63.100 0.028 0.000 0.783 4 P CB 0.418 32.133 31.700 0.026 0.000 0.898 5 A N 1.978 124.844 122.820 0.077 0.000 2.546 5 A HA 0.265 4.575 4.320 -0.017 0.000 0.243 5 A C -0.550 177.042 177.584 0.013 0.000 1.063 5 A CA 0.364 52.385 52.037 -0.026 0.000 0.757 5 A CB -0.939 17.994 19.000 -0.111 0.000 0.991 5 A HN 0.500 nan 8.150 nan 0.000 0.503 6 F N 4.134 123.948 119.950 -0.227 0.000 2.539 6 F HA 0.416 4.933 4.527 -0.016 0.000 0.328 6 F C -0.531 175.127 175.800 -0.238 0.000 1.148 6 F CA -0.649 57.264 58.000 -0.145 0.000 0.940 6 F CB 1.355 40.349 39.000 -0.011 0.000 1.194 6 F HN 0.630 nan 8.300 nan 0.000 0.438 7 H N 6.511 125.184 119.070 -0.662 0.000 2.685 7 H HA 0.306 4.852 4.556 -0.016 0.000 0.286 7 H C -2.505 172.352 175.328 -0.786 0.000 1.102 7 H CA -2.160 53.575 56.048 -0.521 0.000 1.254 7 H CB 0.726 30.313 29.762 -0.292 0.000 1.397 7 H HN 0.353 nan 8.280 nan 0.000 0.473 8 P HA 0.028 nan 4.420 nan 0.000 0.268 8 P C 1.146 178.374 177.300 -0.119 0.000 1.205 8 P CA 0.748 63.709 63.100 -0.232 0.000 0.771 8 P CB 0.695 32.429 31.700 0.058 0.000 0.858 9 G N 1.010 109.779 108.800 -0.052 0.000 2.184 9 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.264 9 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.264 9 G C -0.004 174.865 174.900 -0.052 0.000 0.975 9 G CA 0.016 45.101 45.100 -0.026 0.000 0.642 9 G HN 0.575 nan 8.290 nan 0.000 0.536 10 E N -0.920 119.219 120.200 -0.102 0.000 2.235 10 E HA 0.601 4.940 4.350 -0.017 0.000 0.265 10 E C -0.461 176.095 176.600 -0.073 0.000 0.940 10 E CA -1.224 55.123 56.400 -0.087 0.000 0.819 10 E CB 1.861 31.502 29.700 -0.099 0.000 1.206 10 E HN 0.129 nan 8.360 nan 0.000 0.409 11 L N 3.025 124.221 121.223 -0.045 0.000 2.385 11 L HA 0.136 4.466 4.340 -0.017 0.000 0.281 11 L C -0.798 176.038 176.870 -0.056 0.000 1.106 11 L CA 0.224 55.048 54.840 -0.026 0.000 0.856 11 L CB -0.211 41.838 42.059 -0.017 0.000 1.186 11 L HN 0.359 nan 8.230 nan 0.000 0.453 12 N N 4.848 123.516 118.700 -0.054 0.000 2.425 12 N HA 0.322 5.051 4.740 -0.017 0.000 0.268 12 N C -1.214 174.112 175.510 -0.308 0.000 0.991 12 N CA -0.522 52.417 53.050 -0.186 0.000 0.931 12 N CB 2.147 40.583 38.487 -0.085 0.000 1.130 12 N HN 0.321 nan 8.380 nan 0.000 0.493 13 V N 3.494 123.167 119.914 -0.401 0.000 2.370 13 V HA 0.367 4.477 4.120 -0.017 0.000 0.283 13 V C -0.928 174.902 176.094 -0.439 0.000 1.023 13 V CA -0.586 61.548 62.300 -0.277 0.000 0.857 13 V CB 0.028 31.785 31.823 -0.109 0.000 0.985 13 V HN 0.493 nan 8.190 nan 0.000 0.443 14 Y N 1.892 122.287 120.300 0.158 0.000 2.409 14 Y HA 0.447 4.989 4.550 -0.014 0.000 0.343 14 Y C 1.126 177.180 175.900 0.257 0.000 0.973 14 Y CA -0.694 57.514 58.100 0.180 0.000 1.064 14 Y CB 2.342 40.898 38.460 0.159 0.000 1.207 14 Y HN 0.529 nan 8.280 nan 0.000 0.452 15 S N 0.799 116.691 115.700 0.320 0.000 2.505 15 S HA 0.284 4.744 4.470 -0.017 0.000 0.216 15 S C 0.643 175.421 174.600 0.297 0.000 1.018 15 S CA -0.007 58.324 58.200 0.218 0.000 0.911 15 S CB 0.381 63.642 63.200 0.100 0.000 0.818 15 S HN 0.658 nan 8.310 nan 0.000 0.497 16 A N 2.783 125.787 122.820 0.306 0.000 2.269 16 A HA 0.563 4.873 4.320 -0.017 0.000 0.302 16 A C -1.708 176.004 177.584 0.212 0.000 1.266 16 A CA -1.565 50.601 52.037 0.214 0.000 0.894 16 A CB 0.358 19.431 19.000 0.122 0.000 1.147 16 A HN 0.031 nan 8.150 nan 0.000 0.537 17 P HA -0.204 nan 4.420 nan 0.000 0.216 17 P C 1.781 178.988 177.300 -0.155 0.000 1.157 17 P CA 2.203 65.299 63.100 -0.007 0.000 0.880 17 P CB 0.209 31.936 31.700 0.044 0.000 0.791 18 G N -0.668 108.082 108.800 -0.083 0.000 2.422 18 G HA2 -0.254 3.696 3.960 -0.017 0.000 0.218 18 G HA3 -0.254 3.696 3.960 -0.017 0.000 0.218 18 G C 1.205 176.014 174.900 -0.152 0.000 1.146 18 G CA 0.971 46.006 45.100 -0.108 0.000 0.769 18 G HN 0.191 nan 8.290 nan 0.000 0.547 19 D N -0.146 120.173 120.400 -0.135 0.000 2.084 19 D HA -0.090 4.540 4.640 -0.017 0.000 0.196 19 D C 2.591 178.615 176.300 -0.460 0.000 0.985 19 D CA 0.796 54.664 54.000 -0.219 0.000 0.826 19 D CB -0.677 40.081 40.800 -0.071 0.000 0.978 19 D HN 0.116 nan 8.370 nan 0.000 0.456 20 V N 0.685 120.324 119.914 -0.457 0.000 2.427 20 V HA -0.199 3.911 4.120 -0.017 0.000 0.248 20 V C 2.150 177.970 176.094 -0.457 0.000 1.051 20 V CA 2.042 64.003 62.300 -0.565 0.000 1.048 20 V CB -0.493 30.945 31.823 -0.643 0.000 0.666 20 V HN 0.197 nan 8.190 nan 0.000 0.456 21 A N -0.445 122.144 122.820 -0.386 0.000 1.902 21 A HA -0.244 4.065 4.320 -0.017 0.000 0.217 21 A C 1.970 179.410 177.584 -0.239 0.000 1.181 21 A CA 2.065 53.933 52.037 -0.282 0.000 0.623 21 A CB -0.743 18.122 19.000 -0.225 0.000 0.818 21 A HN 0.605 nan 8.150 nan 0.000 0.443 22 D N -0.324 119.933 120.400 -0.238 0.000 2.117 22 D HA -0.099 4.531 4.640 -0.017 0.000 0.197 22 D C 2.088 178.248 176.300 -0.233 0.000 0.987 22 D CA 1.502 55.381 54.000 -0.202 0.000 0.829 22 D CB -0.417 40.278 40.800 -0.174 0.000 0.961 22 D HN 0.227 nan 8.370 nan 0.000 0.460 23 V N 0.546 120.263 119.914 -0.327 0.000 2.358 23 V HA -0.187 3.923 4.120 -0.017 0.000 0.246 23 V C 2.573 178.465 176.094 -0.337 0.000 1.047 23 V CA 1.730 63.815 62.300 -0.358 0.000 1.035 23 V CB -0.499 31.014 31.823 -0.517 0.000 0.658 23 V HN 0.186 nan 8.190 nan 0.000 0.452 24 S N -0.140 115.378 115.700 -0.303 0.000 2.356 24 S HA -0.260 4.200 4.470 -0.017 0.000 0.223 24 S C 2.241 176.724 174.600 -0.195 0.000 1.032 24 S CA 1.961 60.015 58.200 -0.243 0.000 1.005 24 S CB -0.323 62.750 63.200 -0.212 0.000 0.867 24 S HN 0.536 nan 8.310 nan 0.000 0.449 25 R N 0.584 120.979 120.500 -0.175 0.000 2.080 25 R HA -0.111 4.219 4.340 -0.017 0.000 0.236 25 R C 2.439 178.661 176.300 -0.130 0.000 1.137 25 R CA 1.637 57.656 56.100 -0.135 0.000 0.943 25 R CB -0.880 29.347 30.300 -0.122 0.000 0.846 25 R HN 0.478 nan 8.270 nan 0.000 0.431 26 A N 1.108 123.840 122.820 -0.148 0.000 1.892 26 A HA -0.181 4.128 4.320 -0.017 0.000 0.218 26 A C 2.271 179.768 177.584 -0.145 0.000 1.188 26 A CA 1.586 53.543 52.037 -0.132 0.000 0.631 26 A CB -0.684 18.235 19.000 -0.135 0.000 0.822 26 A HN 0.386 nan 8.150 nan 0.000 0.447 27 L N -1.484 119.612 121.223 -0.212 0.000 2.046 27 L HA -0.190 4.140 4.340 -0.017 0.000 0.208 27 L C 2.788 179.575 176.870 -0.137 0.000 1.077 27 L CA 1.808 56.515 54.840 -0.222 0.000 0.747 27 L CB -0.429 41.420 42.059 -0.351 0.000 0.896 27 L HN 0.440 nan 8.230 nan 0.000 0.432 28 R N 0.637 121.063 120.500 -0.123 0.000 2.091 28 R HA -0.164 4.166 4.340 -0.017 0.000 0.238 28 R C 2.191 178.452 176.300 -0.064 0.000 1.136 28 R CA 1.423 57.474 56.100 -0.082 0.000 0.959 28 R CB -0.372 29.882 30.300 -0.077 0.000 0.856 28 R HN 0.276 nan 8.270 nan 0.000 0.437 29 L N 0.105 121.287 121.223 -0.068 0.000 2.265 29 L HA -0.083 4.247 4.340 -0.017 0.000 0.215 29 L C 1.844 178.690 176.870 -0.041 0.000 1.117 29 L CA 1.577 56.386 54.840 -0.051 0.000 0.782 29 L CB -0.573 41.455 42.059 -0.052 0.000 0.914 29 L HN 0.418 nan 8.230 nan 0.000 0.441 30 T N -3.470 111.056 114.554 -0.047 0.000 3.188 30 T HA 0.294 4.633 4.350 -0.017 0.000 0.250 30 T C 1.243 175.930 174.700 -0.022 0.000 1.077 30 T CA 0.285 62.367 62.100 -0.031 0.000 0.967 30 T CB 0.332 69.181 68.868 -0.031 0.000 1.006 30 T HN 0.439 nan 8.240 nan 0.000 0.552 31 G N 1.792 110.577 108.800 -0.025 0.000 2.171 31 G HA2 -0.195 3.754 3.960 -0.017 0.000 0.238 31 G HA3 -0.195 3.754 3.960 -0.017 0.000 0.238 31 G C -0.092 174.799 174.900 -0.014 0.000 1.039 31 G CA -0.579 44.512 45.100 -0.016 0.000 0.759 31 G HN 0.590 nan 8.290 nan 0.000 0.501 32 R N -0.462 120.021 120.500 -0.028 0.000 2.604 32 R HA 0.546 4.876 4.340 -0.017 0.000 0.287 32 R C -0.023 176.264 176.300 -0.022 0.000 0.970 32 R CA -0.900 55.185 56.100 -0.025 0.000 0.946 32 R CB 0.975 31.245 30.300 -0.049 0.000 1.127 32 R HN 0.102 nan 8.270 nan 0.000 0.473 33 R N 1.595 122.093 120.500 -0.004 0.000 2.207 33 R HA 0.273 4.603 4.340 -0.017 0.000 0.334 33 R C -0.504 175.803 176.300 0.012 0.000 1.013 33 R CA -0.752 55.352 56.100 0.007 0.000 0.858 33 R CB 1.137 31.454 30.300 0.027 0.000 1.094 33 R HN 0.279 nan 8.270 nan 0.000 0.457 34 V N 5.478 125.392 119.914 0.000 0.000 2.455 34 V HA 0.230 4.340 4.120 -0.017 0.000 0.273 34 V C 0.555 176.680 176.094 0.053 0.000 1.045 34 V CA -0.045 62.255 62.300 0.000 0.000 0.976 34 V CB 0.926 32.727 31.823 -0.037 0.000 0.993 34 V HN 0.503 nan 8.190 nan 0.000 0.475 35 M N 6.134 125.778 119.600 0.074 0.000 2.294 35 M HA 0.515 4.984 4.480 -0.017 0.000 0.335 35 M C -0.883 175.489 176.300 0.120 0.000 1.079 35 M CA -0.832 54.568 55.300 0.166 0.000 0.982 35 M CB 1.535 34.210 32.600 0.126 0.000 1.651 35 M HN 0.497 nan 8.290 nan 0.000 0.437 36 L N 4.289 125.621 121.223 0.181 0.000 2.313 36 L HA 0.641 4.971 4.340 -0.017 0.000 0.283 36 L C -1.145 175.790 176.870 0.109 0.000 1.013 36 L CA -0.386 54.519 54.840 0.108 0.000 0.816 36 L CB 1.556 43.661 42.059 0.077 0.000 1.236 36 L HN 0.468 nan 8.230 nan 0.000 0.419 37 V N 7.036 126.966 119.914 0.027 0.000 2.266 37 V HA 0.407 4.517 4.120 -0.017 0.000 0.271 37 V C -2.241 173.827 176.094 -0.043 0.000 1.032 37 V CA -1.365 60.915 62.300 -0.033 0.000 0.806 37 V CB 1.003 32.788 31.823 -0.064 0.000 1.052 37 V HN 0.705 nan 8.190 nan 0.000 0.449 38 P HA 0.357 nan 4.420 nan 0.000 0.276 38 P C -0.045 177.265 177.300 0.016 0.000 1.243 38 P CA 0.296 63.389 63.100 -0.011 0.000 0.768 38 P CB 0.889 32.599 31.700 0.016 0.000 0.856 39 T N -0.496 114.081 114.554 0.038 0.000 2.838 39 T HA 0.538 4.878 4.350 -0.017 0.000 0.292 39 T C 0.329 175.035 174.700 0.010 0.000 1.113 39 T CA -0.853 61.248 62.100 0.002 0.000 1.008 39 T CB 1.097 69.882 68.868 -0.138 0.000 1.259 39 T HN 0.148 nan 8.240 nan 0.000 0.520 40 M N 1.416 121.001 119.600 -0.025 0.000 2.560 40 M HA 0.374 4.844 4.480 -0.017 0.000 0.297 40 M C 1.191 177.474 176.300 -0.028 0.000 1.201 40 M CA 0.067 55.352 55.300 -0.026 0.000 0.973 40 M CB -0.255 32.323 32.600 -0.035 0.000 1.401 40 M HN 1.230 nan 8.290 nan 0.000 0.497 41 G N 1.348 110.084 108.800 -0.107 0.000 2.645 41 G HA2 -0.115 3.834 3.960 -0.017 0.000 0.239 41 G HA3 -0.115 3.834 3.960 -0.017 0.000 0.239 41 G C 0.234 175.061 174.900 -0.121 0.000 1.331 41 G CA -0.118 44.919 45.100 -0.105 0.000 0.890 41 G HN 1.133 nan 8.290 nan 0.000 0.572 42 A N -2.077 120.718 122.820 -0.041 0.000 2.610 42 A HA -0.037 4.273 4.320 -0.017 0.000 0.299 42 A C 0.756 178.325 177.584 -0.025 0.000 1.487 42 A CA 1.757 53.798 52.037 0.007 0.000 0.743 42 A CB -2.016 17.026 19.000 0.070 0.000 1.070 42 A HN 1.860 nan 8.150 nan 0.000 0.439 43 L N 0.997 122.167 121.223 -0.088 0.000 2.453 43 L HA 0.536 4.866 4.340 -0.017 0.000 0.272 43 L C 0.930 177.899 176.870 0.166 0.000 1.182 43 L CA 0.156 54.958 54.840 -0.064 0.000 0.858 43 L CB 0.271 42.285 42.059 -0.075 0.000 1.120 43 L HN 0.823 nan 8.230 nan 0.000 0.474 44 H N -0.616 118.721 119.070 0.445 0.000 2.949 44 H HA 0.370 4.916 4.556 -0.017 0.000 0.310 44 H C 0.200 175.598 175.328 0.117 0.000 1.405 44 H CA -0.961 55.195 56.048 0.179 0.000 1.253 44 H CB 0.498 30.316 29.762 0.093 0.000 1.932 44 H HN 0.323 nan 8.280 nan 0.000 0.602 45 E N 0.250 120.639 120.200 0.315 0.000 2.204 45 E HA -0.107 4.233 4.350 -0.017 0.000 0.195 45 E C 2.050 178.755 176.600 0.174 0.000 0.990 45 E CA 1.245 57.753 56.400 0.179 0.000 0.821 45 E CB -0.589 29.173 29.700 0.103 0.000 0.750 45 E HN 0.858 nan 8.360 nan 0.000 0.477 46 G N 0.617 109.610 108.800 0.321 0.000 2.433 46 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.216 46 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.216 46 G C 1.220 176.108 174.900 -0.019 0.000 1.186 46 G CA 1.188 46.367 45.100 0.132 0.000 0.779 46 G HN 0.377 nan 8.290 nan 0.000 0.543 47 H N 0.442 119.498 119.070 -0.024 0.000 2.319 47 H HA 0.024 4.570 4.556 -0.017 0.000 0.299 47 H C 2.578 177.892 175.328 -0.024 0.000 1.092 47 H CA 1.283 57.290 56.048 -0.068 0.000 1.302 47 H CB -0.237 29.422 29.762 -0.171 0.000 1.373 47 H HN 0.252 nan 8.280 nan 0.000 0.497 48 L N 0.271 121.559 121.223 0.109 0.000 2.201 48 L HA -0.104 4.226 4.340 -0.017 0.000 0.212 48 L C 2.755 179.643 176.870 0.031 0.000 1.105 48 L CA 0.549 55.423 54.840 0.057 0.000 0.775 48 L CB -0.567 41.526 42.059 0.056 0.000 0.913 48 L HN 0.362 nan 8.230 nan 0.000 0.440 49 A N 0.423 123.271 122.820 0.047 0.000 1.940 49 A HA -0.184 4.126 4.320 -0.017 0.000 0.219 49 A C 2.176 179.772 177.584 0.020 0.000 1.176 49 A CA 1.561 53.621 52.037 0.039 0.000 0.631 49 A CB -0.468 18.568 19.000 0.059 0.000 0.814 49 A HN 0.278 nan 8.150 nan 0.000 0.446 50 L N -0.656 120.582 121.223 0.025 0.000 2.027 50 L HA -0.121 4.209 4.340 -0.017 0.000 0.206 50 L C 2.602 179.355 176.870 -0.194 0.000 1.074 50 L CA 1.411 56.241 54.840 -0.016 0.000 0.745 50 L CB -0.822 41.261 42.059 0.041 0.000 0.898 50 L HN 0.203 nan 8.230 nan 0.000 0.433 51 V N -0.438 119.400 119.914 -0.126 0.000 2.282 51 V HA -0.346 3.763 4.120 -0.017 0.000 0.249 51 V C 2.666 178.654 176.094 -0.177 0.000 1.057 51 V CA 1.925 64.131 62.300 -0.157 0.000 1.032 51 V CB -0.652 31.131 31.823 -0.067 0.000 0.645 51 V HN 0.399 nan 8.190 nan 0.000 0.447 52 R N 0.062 120.500 120.500 -0.103 0.000 2.081 52 R HA -0.113 4.217 4.340 -0.017 0.000 0.235 52 R C 2.442 178.682 176.300 -0.100 0.000 1.131 52 R CA 1.475 57.531 56.100 -0.075 0.000 0.960 52 R CB -0.658 29.627 30.300 -0.025 0.000 0.856 52 R HN 0.551 nan 8.270 nan 0.000 0.436 53 A N 1.083 123.829 122.820 -0.123 0.000 1.933 53 A HA -0.122 4.188 4.320 -0.017 0.000 0.218 53 A C 2.336 179.751 177.584 -0.281 0.000 1.175 53 A CA 1.731 53.713 52.037 -0.091 0.000 0.628 53 A CB -0.633 18.407 19.000 0.066 0.000 0.814 53 A HN 0.408 nan 8.150 nan 0.000 0.444 54 A N -0.385 121.999 122.820 -0.726 0.000 1.929 54 A HA -0.093 4.217 4.320 -0.017 0.000 0.216 54 A C 2.090 179.515 177.584 -0.266 0.000 1.176 54 A CA 1.559 53.098 52.037 -0.831 0.000 0.628 54 A CB -0.361 18.052 19.000 -0.979 0.000 0.816 54 A HN 0.502 nan 8.150 nan 0.000 0.444 55 K N -0.195 120.091 120.400 -0.190 0.000 2.147 55 K HA -0.164 4.145 4.320 -0.017 0.000 0.205 55 K C 2.034 178.613 176.600 -0.035 0.000 1.049 55 K CA 1.475 57.713 56.287 -0.081 0.000 0.936 55 K CB -0.181 32.283 32.500 -0.059 0.000 0.722 55 K HN 0.700 nan 8.250 nan 0.000 0.446 56 R N 0.714 121.197 120.500 -0.028 0.000 2.323 56 R HA 0.048 4.378 4.340 -0.017 0.000 0.198 56 R C 0.122 176.442 176.300 0.032 0.000 0.988 56 R CA 0.125 56.230 56.100 0.009 0.000 1.041 56 R CB -0.232 30.079 30.300 0.018 0.000 0.926 56 R HN -0.172 nan 8.270 nan 0.000 0.476 57 V N 3.999 123.939 119.914 0.043 0.000 2.479 57 V HA 0.135 4.244 4.120 -0.017 0.000 0.281 57 V C -1.998 174.122 176.094 0.043 0.000 1.031 57 V CA -1.586 60.753 62.300 0.065 0.000 1.038 57 V CB 0.882 32.770 31.823 0.108 0.000 0.981 57 V HN 0.168 nan 8.190 nan 0.000 0.478 58 P HA 0.203 nan 4.420 nan 0.000 0.264 58 P C 0.956 178.273 177.300 0.029 0.000 1.193 58 P CA 1.215 64.333 63.100 0.030 0.000 0.763 58 P CB 0.597 32.314 31.700 0.027 0.000 0.810 59 G N 2.040 110.856 108.800 0.026 0.000 2.184 59 G HA2 -0.263 3.687 3.960 -0.017 0.000 0.264 59 G HA3 -0.263 3.687 3.960 -0.017 0.000 0.264 59 G C 0.346 175.260 174.900 0.024 0.000 0.975 59 G CA 0.255 45.369 45.100 0.023 0.000 0.642 59 G HN 0.789 nan 8.290 nan 0.000 0.536 60 S N -0.996 114.721 115.700 0.027 0.000 2.558 60 S HA 0.484 4.943 4.470 -0.017 0.000 0.288 60 S C 0.300 174.916 174.600 0.026 0.000 1.318 60 S CA 0.142 58.358 58.200 0.026 0.000 1.056 60 S CB 2.323 65.535 63.200 0.020 0.000 0.853 60 S HN 1.659 nan 8.310 nan 0.000 0.505 61 V N 3.916 123.840 119.914 0.017 0.000 2.495 61 V HA 0.567 4.677 4.120 -0.017 0.000 0.298 61 V C -0.666 175.442 176.094 0.023 0.000 1.031 61 V CA -0.781 61.537 62.300 0.030 0.000 0.871 61 V CB 1.782 33.603 31.823 -0.003 0.000 0.988 61 V HN 0.901 nan 8.190 nan 0.000 0.432 62 V N 7.359 127.294 119.914 0.035 0.000 2.383 62 V HA 0.430 4.540 4.120 -0.017 0.000 0.275 62 V C -0.090 176.032 176.094 0.047 0.000 1.036 62 V CA -0.429 61.879 62.300 0.012 0.000 0.889 62 V CB 1.494 33.300 31.823 -0.027 0.000 0.985 62 V HN 0.656 nan 8.190 nan 0.000 0.459 63 V N 6.042 125.981 119.914 0.041 0.000 2.347 63 V HA 0.403 4.513 4.120 -0.017 0.000 0.280 63 V C -0.085 176.050 176.094 0.069 0.000 1.021 63 V CA -0.539 61.805 62.300 0.073 0.000 0.847 63 V CB 1.711 33.567 31.823 0.055 0.000 0.990 63 V HN 0.602 nan 8.190 nan 0.000 0.444 64 V N 4.855 124.820 119.914 0.085 0.000 2.347 64 V HA 0.438 4.548 4.120 -0.017 0.000 0.280 64 V C 0.424 176.588 176.094 0.116 0.000 1.021 64 V CA -0.361 61.978 62.300 0.065 0.000 0.847 64 V CB 1.944 33.784 31.823 0.028 0.000 0.990 64 V HN 0.999 nan 8.190 nan 0.000 0.444 65 S N 5.972 121.747 115.700 0.126 0.000 2.585 65 S HA 0.794 5.254 4.470 -0.017 0.000 0.277 65 S C -0.624 174.017 174.600 0.070 0.000 1.241 65 S CA -0.632 57.659 58.200 0.153 0.000 1.041 65 S CB 1.366 64.703 63.200 0.227 0.000 0.987 65 S HN 0.503 nan 8.310 nan 0.000 0.512 66 I N 2.824 123.413 120.570 0.033 0.000 2.468 66 I HA 0.572 4.732 4.170 -0.017 0.000 0.284 66 I C -1.308 174.857 176.117 0.082 0.000 1.038 66 I CA -0.445 60.870 61.300 0.026 0.000 1.083 66 I CB 1.428 39.426 38.000 -0.003 0.000 1.223 66 I HN 0.748 nan 8.210 nan 0.000 0.443 67 F N 6.627 126.523 119.950 -0.089 0.000 2.639 67 F HA 0.476 4.995 4.527 -0.014 0.000 0.320 67 F C -1.720 174.046 175.800 -0.058 0.000 1.128 67 F CA -0.645 57.300 58.000 -0.091 0.000 1.037 67 F CB 1.342 40.273 39.000 -0.114 0.000 1.288 67 F HN -0.002 nan 8.300 nan 0.000 0.463 68 V N 5.148 124.575 119.914 -0.812 0.000 2.348 68 V HA 0.249 4.359 4.120 -0.017 0.000 0.270 68 V C -0.028 175.427 176.094 -1.066 0.000 1.037 68 V CA -0.690 61.165 62.300 -0.742 0.000 0.872 68 V CB 0.953 32.481 31.823 -0.492 0.000 1.002 68 V HN 0.712 nan 8.190 nan 0.000 0.464 69 N N 7.464 125.795 118.700 -0.614 0.000 2.483 69 N HA 0.199 4.929 4.740 -0.017 0.000 0.264 69 N C -0.832 174.534 175.510 -0.240 0.000 1.197 69 N CA -1.181 51.718 53.050 -0.252 0.000 0.927 69 N CB 1.245 39.759 38.487 0.046 0.000 1.065 69 N HN 0.346 nan 8.380 nan 0.000 0.461 70 P HA -0.144 nan 4.420 nan 0.000 0.217 70 P C 1.220 178.432 177.300 -0.146 0.000 1.151 70 P CA 1.085 64.074 63.100 -0.185 0.000 0.828 70 P CB 0.147 31.727 31.700 -0.200 0.000 0.788 71 M N -0.289 119.223 119.600 -0.147 0.000 2.388 71 M HA -0.020 4.450 4.480 -0.017 0.000 0.265 71 M C 1.249 177.515 176.300 -0.056 0.000 1.088 71 M CA 0.670 55.909 55.300 -0.102 0.000 1.134 71 M CB -0.068 32.464 32.600 -0.112 0.000 1.384 71 M HN -0.047 nan 8.290 nan 0.000 0.447 82 Y N 2.920 123.213 120.300 -0.011 0.000 2.330 82 Y HA 0.572 5.112 4.550 -0.016 0.000 0.324 82 Y C -2.451 173.462 175.900 0.020 0.000 1.093 82 Y CA -1.273 56.831 58.100 0.006 0.000 1.103 82 Y CB 2.069 40.521 38.460 -0.013 0.000 1.183 82 Y HN 0.649 nan 8.280 nan 0.000 0.433 83 P HA 0.561 nan 4.420 nan 0.000 0.274 83 P C -1.205 176.126 177.300 0.052 0.000 1.231 83 P CA -0.526 62.580 63.100 0.010 0.000 0.790 83 P CB 1.019 32.711 31.700 -0.013 0.000 0.951 84 R N -0.200 120.332 120.500 0.052 0.000 2.707 84 R HA 0.691 5.021 4.340 -0.017 0.000 0.272 84 R C -1.108 175.209 176.300 0.029 0.000 1.011 84 R CA -0.739 55.393 56.100 0.054 0.000 0.893 84 R CB 2.113 32.449 30.300 0.059 0.000 1.233 84 R HN 0.480 nan 8.270 nan 0.000 0.464 85 T N -0.921 113.647 114.554 0.022 0.000 3.201 85 T HA 0.217 4.556 4.350 -0.017 0.000 0.338 85 T C -2.485 172.219 174.700 0.008 0.000 1.095 85 T CA -1.428 60.680 62.100 0.013 0.000 1.426 85 T CB 1.389 70.263 68.868 0.010 0.000 0.956 85 T HN 0.179 nan 8.240 nan 0.000 0.551 86 P HA -0.128 nan 4.420 nan 0.000 0.214 86 P C 1.348 178.648 177.300 -0.000 0.000 1.163 86 P CA 1.173 64.274 63.100 0.003 0.000 0.889 86 P CB 0.173 31.875 31.700 0.004 0.000 0.790 87 D N -0.507 119.893 120.400 0.000 0.000 2.104 87 D HA -0.202 4.428 4.640 -0.017 0.000 0.194 87 D C 1.721 178.020 176.300 -0.002 0.000 0.994 87 D CA 1.507 55.506 54.000 -0.002 0.000 0.830 87 D CB -0.834 39.965 40.800 -0.002 0.000 0.959 87 D HN 0.241 nan 8.370 nan 0.000 0.452 88 D N 0.586 120.987 120.400 0.000 0.000 2.117 88 D HA -0.138 4.492 4.640 -0.017 0.000 0.198 88 D C 1.482 177.783 176.300 0.002 0.000 0.982 88 D CA 0.991 54.992 54.000 0.002 0.000 0.828 88 D CB 0.108 40.911 40.800 0.006 0.000 0.967 88 D HN -0.070 nan 8.370 nan 0.000 0.464 89 D N -0.094 120.305 120.400 -0.002 0.000 2.104 89 D HA -0.141 4.489 4.640 -0.017 0.000 0.194 89 D C 2.288 178.583 176.300 -0.008 0.000 0.994 89 D CA 0.729 54.723 54.000 -0.011 0.000 0.830 89 D CB -0.347 40.441 40.800 -0.021 0.000 0.959 89 D HN 0.322 nan 8.370 nan 0.000 0.452 90 L N 0.651 121.870 121.223 -0.006 0.000 2.083 90 L HA -0.146 4.183 4.340 -0.017 0.000 0.209 90 L C 2.557 179.424 176.870 -0.005 0.000 1.083 90 L CA 1.098 55.934 54.840 -0.006 0.000 0.752 90 L CB -0.437 41.617 42.059 -0.008 0.000 0.899 90 L HN -0.029 nan 8.230 nan 0.000 0.433 91 A N -0.499 122.318 122.820 -0.004 0.000 1.930 91 A HA -0.221 4.089 4.320 -0.017 0.000 0.217 91 A C 2.254 179.838 177.584 0.000 0.000 1.175 91 A CA 1.365 53.400 52.037 -0.004 0.000 0.627 91 A CB -0.384 18.614 19.000 -0.003 0.000 0.815 91 A HN 0.472 nan 8.150 nan 0.000 0.443 92 Q N -0.433 119.369 119.800 0.003 0.000 2.084 92 Q HA -0.093 4.236 4.340 -0.017 0.000 0.202 92 Q C 2.104 178.108 176.000 0.005 0.000 0.978 92 Q CA 1.353 57.161 55.803 0.008 0.000 0.844 92 Q CB -0.320 28.427 28.738 0.014 0.000 0.898 92 Q HN 0.678 nan 8.270 nan 0.000 0.426 93 L N 0.063 121.287 121.223 0.002 0.000 2.017 93 L HA -0.196 4.133 4.340 -0.017 0.000 0.208 93 L C 2.609 179.481 176.870 0.003 0.000 1.073 93 L CA 1.162 56.003 54.840 0.002 0.000 0.745 93 L CB -0.425 41.636 42.059 0.004 0.000 0.894 93 L HN 0.191 nan 8.230 nan 0.000 0.432 94 R N -0.090 120.410 120.500 -0.001 0.000 2.096 94 R HA -0.216 4.113 4.340 -0.017 0.000 0.240 94 R C 2.341 178.639 176.300 -0.003 0.000 1.139 94 R CA 1.703 57.800 56.100 -0.004 0.000 0.952 94 R CB -0.411 29.883 30.300 -0.010 0.000 0.854 94 R HN 0.392 nan 8.270 nan 0.000 0.436 95 A N 0.633 123.452 122.820 -0.001 0.000 2.019 95 A HA -0.124 4.186 4.320 -0.017 0.000 0.219 95 A C 1.610 179.195 177.584 0.002 0.000 1.164 95 A CA 1.227 53.264 52.037 0.001 0.000 0.644 95 A CB -0.121 18.881 19.000 0.003 0.000 0.805 95 A HN 0.213 nan 8.150 nan 0.000 0.449 96 E N -1.196 119.005 120.200 0.002 0.000 2.481 96 E HA 0.138 4.478 4.350 -0.017 0.000 0.195 96 E C 1.210 177.809 176.600 -0.000 0.000 1.047 96 E CA 0.667 57.067 56.400 0.000 0.000 0.867 96 E CB -0.208 29.491 29.700 -0.002 0.000 0.858 96 E HN 0.779 nan 8.360 nan 0.000 0.513 97 G N 1.377 110.178 108.800 0.003 0.000 2.160 97 G HA2 -0.273 3.676 3.960 -0.017 0.000 0.244 97 G HA3 -0.273 3.676 3.960 -0.017 0.000 0.244 97 G C 0.370 175.281 174.900 0.017 0.000 1.022 97 G CA 0.361 45.465 45.100 0.007 0.000 0.741 97 G HN 0.171 nan 8.290 nan 0.000 0.508 98 V N 0.062 119.986 119.914 0.017 0.000 2.572 98 V HA 0.226 4.335 4.120 -0.017 0.000 0.291 98 V C 1.407 177.536 176.094 0.059 0.000 1.039 98 V CA 0.920 63.239 62.300 0.032 0.000 1.055 98 V CB 1.434 33.270 31.823 0.022 0.000 0.969 98 V HN 0.535 nan 8.190 nan 0.000 0.482 99 E N 3.836 124.102 120.200 0.110 0.000 2.415 99 E HA 0.292 4.632 4.350 -0.017 0.000 0.197 99 E C -0.221 176.526 176.600 0.246 0.000 1.007 99 E CA 0.382 56.886 56.400 0.174 0.000 0.890 99 E CB 0.546 30.430 29.700 0.307 0.000 0.891 99 E HN 0.599 nan 8.360 nan 0.000 0.496 100 I N 0.885 121.585 120.570 0.216 0.000 2.512 100 I HA 0.386 4.546 4.170 -0.017 0.000 0.287 100 I C -0.983 175.241 176.117 0.179 0.000 1.069 100 I CA -0.897 60.554 61.300 0.251 0.000 1.056 100 I CB 2.038 40.215 38.000 0.295 0.000 1.229 100 I HN -0.141 nan 8.210 nan 0.000 0.429 101 A N 6.104 129.022 122.820 0.163 0.000 2.303 101 A HA 0.712 5.022 4.320 -0.017 0.000 0.320 101 A C -1.259 176.484 177.584 0.265 0.000 1.192 101 A CA -0.334 51.796 52.037 0.155 0.000 0.821 101 A CB 0.842 19.887 19.000 0.076 0.000 1.188 101 A HN 0.539 nan 8.150 nan 0.000 0.492 102 F N 3.664 123.669 119.950 0.092 0.000 2.388 102 F HA 0.556 5.073 4.527 -0.017 0.000 0.358 102 F C 0.471 176.318 175.800 0.079 0.000 1.122 102 F CA -0.685 57.374 58.000 0.100 0.000 1.056 102 F CB 1.723 40.766 39.000 0.072 0.000 1.155 102 F HN 0.457 nan 8.300 nan 0.000 0.461 103 T N 5.405 119.830 114.554 -0.216 0.000 3.504 103 T HA 0.438 4.777 4.350 -0.017 0.000 0.286 103 T C -2.958 171.575 174.700 -0.279 0.000 1.530 103 T CA -1.649 60.323 62.100 -0.213 0.000 1.652 103 T CB 0.379 69.224 68.868 -0.039 0.000 0.895 103 T HN 0.344 nan 8.240 nan 0.000 0.674 104 P HA 0.314 nan 4.420 nan 0.000 0.276 104 P C 0.397 177.674 177.300 -0.038 0.000 1.261 104 P CA -0.112 62.767 63.100 -0.368 0.000 0.800 104 P CB 0.919 32.210 31.700 -0.682 0.000 1.066 105 T N -3.150 111.423 114.554 0.032 0.000 2.847 105 T HA 0.185 4.525 4.350 -0.017 0.000 0.279 105 T C 1.332 176.197 174.700 0.275 0.000 0.984 105 T CA -0.185 62.004 62.100 0.149 0.000 0.988 105 T CB -0.398 68.526 68.868 0.094 0.000 1.040 105 T HN 0.298 nan 8.240 nan 0.000 0.528 106 T N 1.124 115.893 114.554 0.359 0.000 2.821 106 T HA 0.004 4.344 4.350 -0.017 0.000 0.267 106 T C 2.336 177.224 174.700 0.312 0.000 1.046 106 T CA 1.244 63.623 62.100 0.465 0.000 1.139 106 T CB -0.732 68.304 68.868 0.280 0.000 0.871 106 T HN 0.798 nan 8.240 nan 0.000 0.454 107 A N 1.179 124.109 122.820 0.183 0.000 1.969 107 A HA 0.299 4.609 4.320 -0.017 0.000 0.218 107 A C 2.573 180.208 177.584 0.084 0.000 1.169 107 A CA 1.512 53.626 52.037 0.128 0.000 0.635 107 A CB -0.829 18.224 19.000 0.088 0.000 0.810 107 A HN 0.492 nan 8.150 nan 0.000 0.445 108 A N -0.926 121.927 122.820 0.055 0.000 1.897 108 A HA -0.015 4.294 4.320 -0.017 0.000 0.215 108 A C 2.139 179.680 177.584 -0.073 0.000 1.181 108 A CA 1.700 53.739 52.037 0.004 0.000 0.620 108 A CB -0.385 18.620 19.000 0.009 0.000 0.821 108 A HN 0.400 nan 8.150 nan 0.000 0.443 109 M N -1.806 117.701 119.600 -0.156 0.000 2.200 109 M HA 0.029 4.499 4.480 -0.017 0.000 0.265 109 M C 0.062 176.036 176.300 -0.543 0.000 1.066 109 M CA 1.200 56.237 55.300 -0.438 0.000 1.127 109 M CB -0.861 31.281 32.600 -0.762 0.000 1.379 109 M HN 0.466 nan 8.290 nan 0.000 0.420 110 Y N 0.034 120.345 120.300 0.018 0.000 2.525 110 Y HA 0.266 4.807 4.550 -0.015 0.000 0.365 110 Y C -1.458 174.461 175.900 0.031 0.000 0.929 110 Y CA -1.911 56.211 58.100 0.037 0.000 1.196 110 Y CB -0.252 38.250 38.460 0.071 0.000 1.232 110 Y HN 0.152 nan 8.280 nan 0.000 0.613 111 P HA -0.114 nan 4.420 nan 0.000 0.222 111 P C 0.177 177.520 177.300 0.071 0.000 1.147 111 P CA 1.463 64.604 63.100 0.069 0.000 0.790 111 P CB 0.568 32.285 31.700 0.028 0.000 0.780 112 D N -0.532 119.918 120.400 0.083 0.000 2.402 112 D HA 0.229 4.859 4.640 -0.017 0.000 0.216 112 D C 1.262 177.616 176.300 0.090 0.000 1.128 112 D CA 0.405 54.448 54.000 0.071 0.000 0.833 112 D CB 0.829 41.660 40.800 0.051 0.000 0.971 112 D HN 0.131 nan 8.370 nan 0.000 0.503 113 G N 1.460 110.339 108.800 0.132 0.000 2.645 113 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.239 113 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.239 113 G C -0.353 174.639 174.900 0.153 0.000 1.331 113 G CA -0.748 44.422 45.100 0.116 0.000 0.890 113 G HN 0.258 nan 8.290 nan 0.000 0.572 114 L N 1.327 122.590 121.223 0.066 0.000 2.295 114 L HA 0.525 4.854 4.340 -0.017 0.000 0.288 114 L C 1.432 178.344 176.870 0.070 0.000 1.079 114 L CA -0.141 54.743 54.840 0.074 0.000 0.830 114 L CB 1.086 43.136 42.059 -0.015 0.000 1.200 114 L HN 0.766 nan 8.230 nan 0.000 0.438 115 R N 1.188 121.743 120.500 0.091 0.000 2.096 115 R HA 0.285 4.615 4.340 -0.017 0.000 0.130 115 R C 0.002 176.335 176.300 0.056 0.000 1.990 115 R CA -0.229 55.906 56.100 0.060 0.000 1.660 115 R CB 0.384 30.715 30.300 0.052 0.000 1.387 115 R HN 0.470 nan 8.270 nan 0.000 0.482 116 T N 1.862 116.447 114.554 0.051 0.000 2.888 116 T HA 0.236 4.575 4.350 -0.017 0.000 0.301 116 T C -0.066 174.677 174.700 0.071 0.000 1.001 116 T CA 0.122 62.248 62.100 0.043 0.000 1.147 116 T CB 1.058 69.936 68.868 0.017 0.000 0.931 116 T HN 0.588 nan 8.240 nan 0.000 0.541 117 T N -1.270 113.327 114.554 0.072 0.000 2.841 117 T HA 0.609 4.949 4.350 -0.017 0.000 0.296 117 T C -0.577 174.188 174.700 0.109 0.000 1.166 117 T CA -0.919 61.240 62.100 0.099 0.000 1.007 117 T CB 0.945 69.868 68.868 0.093 0.000 1.253 117 T HN 0.280 nan 8.240 nan 0.000 0.511 118 V N 1.901 121.899 119.914 0.140 0.000 2.465 118 V HA 0.467 4.577 4.120 -0.017 0.000 0.279 118 V C 0.174 176.345 176.094 0.129 0.000 1.045 118 V CA -0.495 61.919 62.300 0.189 0.000 0.938 118 V CB 1.019 32.972 31.823 0.218 0.000 0.986 118 V HN 0.993 nan 8.190 nan 0.000 0.467 119 Q N 7.098 126.975 119.800 0.129 0.000 2.390 119 Q HA 0.446 4.776 4.340 -0.017 0.000 0.249 119 Q C -2.476 173.550 176.000 0.044 0.000 0.996 119 Q CA -1.230 54.622 55.803 0.081 0.000 0.899 119 Q CB 1.310 30.094 28.738 0.076 0.000 1.216 119 Q HN 0.559 nan 8.270 nan 0.000 0.465 120 P HA 0.242 nan 4.420 nan 0.000 0.274 120 P C -0.036 177.242 177.300 -0.038 0.000 1.246 120 P CA -0.389 62.688 63.100 -0.038 0.000 0.795 120 P CB 0.656 32.348 31.700 -0.013 0.000 1.006 121 G N 0.923 109.677 108.800 -0.077 0.000 2.611 121 G HA2 0.185 4.135 3.960 -0.017 0.000 0.273 121 G HA3 0.185 4.135 3.960 -0.017 0.000 0.273 121 G C -1.503 173.371 174.900 -0.044 0.000 1.305 121 G CA -0.765 44.298 45.100 -0.060 0.000 1.010 121 G HN 0.342 nan 8.290 nan 0.000 0.509 122 P HA -0.093 nan 4.420 nan 0.000 0.222 122 P C 1.951 179.233 177.300 -0.030 0.000 1.147 122 P CA 0.204 63.291 63.100 -0.022 0.000 0.790 122 P CB 0.098 31.785 31.700 -0.022 0.000 0.780 123 L N 0.346 121.530 121.223 -0.064 0.000 2.187 123 L HA -0.084 4.246 4.340 -0.017 0.000 0.213 123 L C 2.240 179.066 176.870 -0.073 0.000 1.100 123 L CA 1.723 56.510 54.840 -0.089 0.000 0.765 123 L CB -1.435 40.536 42.059 -0.146 0.000 0.904 123 L HN -0.078 nan 8.230 nan 0.000 0.437 124 A N -0.813 121.983 122.820 -0.040 0.000 2.125 124 A HA 0.032 4.342 4.320 -0.017 0.000 0.219 124 A C 2.276 179.980 177.584 0.201 0.000 1.156 124 A CA 1.337 53.440 52.037 0.109 0.000 0.671 124 A CB -0.808 18.267 19.000 0.126 0.000 0.794 124 A HN 0.547 nan 8.150 nan 0.000 0.459 125 A N -0.693 122.184 122.820 0.095 0.000 2.238 125 A HA 0.240 4.550 4.320 -0.017 0.000 0.210 125 A C 0.740 178.363 177.584 0.065 0.000 1.179 125 A CA -0.039 52.048 52.037 0.082 0.000 0.827 125 A CB 0.030 19.056 19.000 0.044 0.000 0.856 125 A HN 0.591 nan 8.150 nan 0.000 0.488 126 E N -0.858 119.371 120.200 0.049 0.000 2.250 126 E HA 0.571 4.910 4.350 -0.017 0.000 0.265 126 E C 0.258 176.856 176.600 -0.004 0.000 1.033 126 E CA -0.624 55.773 56.400 -0.006 0.000 0.888 126 E CB 1.067 30.737 29.700 -0.050 0.000 1.151 126 E HN 0.214 nan 8.360 nan 0.000 0.412 127 L N -0.034 121.102 121.223 -0.145 0.000 5.154 127 L HA -0.426 3.904 4.340 -0.017 0.000 0.053 127 L C 1.745 178.637 176.870 0.037 0.000 3.137 127 L CA 1.472 56.096 54.840 -0.361 0.000 1.466 127 L CB -1.078 40.736 42.059 -0.409 0.000 2.980 127 L HN 0.618 nan 8.230 nan 0.000 0.938 128 E N 0.505 120.837 120.200 0.220 0.000 2.265 128 E HA -0.093 4.247 4.350 -0.017 0.000 0.196 128 E C 1.857 178.544 176.600 0.146 0.000 0.996 128 E CA 1.312 57.867 56.400 0.257 0.000 0.832 128 E CB -0.333 29.546 29.700 0.298 0.000 0.756 128 E HN 0.733 nan 8.360 nan 0.000 0.491 129 G N 0.552 109.497 108.800 0.242 0.000 2.598 129 G HA2 -0.088 3.862 3.960 -0.017 0.000 0.215 129 G HA3 -0.088 3.862 3.960 -0.017 0.000 0.215 129 G C 1.496 176.452 174.900 0.093 0.000 1.131 129 G CA 0.642 45.848 45.100 0.176 0.000 0.785 129 G HN 0.357 nan 8.290 nan 0.000 0.539 130 G N 2.127 110.977 108.800 0.083 0.000 2.552 130 G HA2 -0.134 3.816 3.960 -0.017 0.000 0.216 130 G HA3 -0.134 3.816 3.960 -0.017 0.000 0.216 130 G C 0.517 175.444 174.900 0.046 0.000 1.240 130 G CA 1.262 46.399 45.100 0.062 0.000 0.796 130 G HN 0.439 nan 8.290 nan 0.000 0.568 131 P HA -0.005 nan 4.420 nan 0.000 0.221 131 P C 0.206 177.500 177.300 -0.010 0.000 1.150 131 P CA 0.829 63.937 63.100 0.013 0.000 0.800 131 P CB 0.223 31.927 31.700 0.007 0.000 0.787 132 R N 0.044 120.529 120.500 -0.024 0.000 2.547 132 R HA 0.299 4.629 4.340 -0.017 0.000 0.280 132 R C -2.328 173.971 176.300 -0.001 0.000 1.630 132 R CA -1.567 54.509 56.100 -0.041 0.000 1.470 132 R CB 0.888 31.111 30.300 -0.128 0.000 1.178 132 R HN 0.064 nan 8.270 nan 0.000 0.591 133 P HA -0.057 nan 4.420 nan 0.000 0.236 133 P C 1.075 178.408 177.300 0.056 0.000 1.177 133 P CA 0.965 64.094 63.100 0.049 0.000 0.773 133 P CB 0.360 32.083 31.700 0.038 0.000 0.878 134 T N -6.123 108.453 114.554 0.038 0.000 3.054 134 T HA 0.080 4.420 4.350 -0.017 0.000 0.255 134 T C 1.576 176.286 174.700 0.017 0.000 1.035 134 T CA -0.015 62.104 62.100 0.032 0.000 0.941 134 T CB -0.891 67.986 68.868 0.015 0.000 1.026 134 T HN 0.008 nan 8.240 nan 0.000 0.533 135 H N 1.391 120.385 119.070 -0.127 0.000 2.267 135 H HA -0.024 4.523 4.556 -0.016 0.000 0.297 135 H C 1.280 176.487 175.328 -0.202 0.000 1.080 135 H CA 1.917 57.816 56.048 -0.249 0.000 1.278 135 H CB -0.637 28.828 29.762 -0.494 0.000 1.365 135 H HN 0.383 nan 8.280 nan 0.000 0.489 136 F N 0.330 120.222 119.950 -0.096 0.000 2.293 136 F HA 0.056 4.572 4.527 -0.018 0.000 0.300 136 F C 2.733 178.466 175.800 -0.112 0.000 1.086 136 F CA 0.859 58.762 58.000 -0.162 0.000 1.375 136 F CB -1.034 37.941 39.000 -0.041 0.000 1.045 136 F HN 0.368 nan 8.300 nan 0.000 0.516 137 A N 0.473 123.350 122.820 0.095 0.000 1.883 137 A HA -0.111 4.199 4.320 -0.017 0.000 0.217 137 A C 2.646 180.257 177.584 0.045 0.000 1.186 137 A CA 1.965 54.042 52.037 0.067 0.000 0.624 137 A CB -1.555 17.480 19.000 0.058 0.000 0.822 137 A HN 0.391 nan 8.150 nan 0.000 0.444 138 G N -0.565 108.230 108.800 -0.008 0.000 2.421 138 G HA2 -0.130 3.820 3.960 -0.017 0.000 0.216 138 G HA3 -0.130 3.820 3.960 -0.017 0.000 0.216 138 G C 1.536 176.444 174.900 0.013 0.000 1.171 138 G CA 1.344 46.441 45.100 -0.004 0.000 0.775 138 G HN 0.334 nan 8.290 nan 0.000 0.543 139 V N 1.173 121.037 119.914 -0.083 0.000 2.255 139 V HA -0.181 3.928 4.120 -0.017 0.000 0.247 139 V C 2.928 179.064 176.094 0.069 0.000 1.051 139 V CA 1.724 64.018 62.300 -0.011 0.000 1.018 139 V CB -0.565 31.235 31.823 -0.037 0.000 0.641 139 V HN 0.340 nan 8.190 nan 0.000 0.445 140 L N -0.529 120.730 121.223 0.060 0.000 2.093 140 L HA -0.150 4.180 4.340 -0.017 0.000 0.208 140 L C 2.637 179.570 176.870 0.104 0.000 1.085 140 L CA 1.845 56.717 54.840 0.053 0.000 0.755 140 L CB -1.171 40.896 42.059 0.014 0.000 0.904 140 L HN 0.385 nan 8.230 nan 0.000 0.435 141 T N -0.344 114.284 114.554 0.123 0.000 2.652 141 T HA -0.216 4.124 4.350 -0.017 0.000 0.267 141 T C 1.916 176.713 174.700 0.162 0.000 1.039 141 T CA 1.628 63.822 62.100 0.156 0.000 1.153 141 T CB -0.316 68.661 68.868 0.182 0.000 0.863 141 T HN 0.132 nan 8.240 nan 0.000 0.428 142 V N 1.015 121.047 119.914 0.196 0.000 2.515 142 V HA -0.100 4.010 4.120 -0.017 0.000 0.250 142 V C 2.434 178.621 176.094 0.155 0.000 1.058 142 V CA 1.288 63.708 62.300 0.199 0.000 1.064 142 V CB -0.342 31.675 31.823 0.322 0.000 0.675 142 V HN 0.334 nan 8.190 nan 0.000 0.461 143 V N -0.178 119.837 119.914 0.169 0.000 2.358 143 V HA -0.192 3.918 4.120 -0.017 0.000 0.246 143 V C 2.413 178.594 176.094 0.145 0.000 1.047 143 V CA 2.045 64.461 62.300 0.192 0.000 1.035 143 V CB -0.577 31.375 31.823 0.214 0.000 0.658 143 V HN 0.574 nan 8.190 nan 0.000 0.452 144 L N 0.360 121.658 121.223 0.125 0.000 2.013 144 L HA -0.224 4.106 4.340 -0.017 0.000 0.212 144 L C 2.402 179.313 176.870 0.067 0.000 1.073 144 L CA 2.075 56.983 54.840 0.114 0.000 0.753 144 L CB -0.763 41.387 42.059 0.151 0.000 0.890 144 L HN 0.230 nan 8.230 nan 0.000 0.432 145 K N -0.833 119.593 120.400 0.043 0.000 2.032 145 K HA -0.174 4.136 4.320 -0.017 0.000 0.209 145 K C 2.067 178.664 176.600 -0.004 0.000 1.048 145 K CA 1.906 58.182 56.287 -0.017 0.000 0.927 145 K CB -0.384 32.061 32.500 -0.091 0.000 0.712 145 K HN 0.342 nan 8.250 nan 0.000 0.441 146 L N 0.838 122.087 121.223 0.043 0.000 2.093 146 L HA -0.175 4.155 4.340 -0.017 0.000 0.208 146 L C 2.285 179.179 176.870 0.040 0.000 1.085 146 L CA 0.901 55.783 54.840 0.071 0.000 0.755 146 L CB -0.425 41.716 42.059 0.137 0.000 0.904 146 L HN 0.178 nan 8.230 nan 0.000 0.435 147 L N -0.711 120.548 121.223 0.059 0.000 2.042 147 L HA -0.223 4.107 4.340 -0.017 0.000 0.210 147 L C 2.826 179.697 176.870 0.001 0.000 1.076 147 L CA 1.096 55.963 54.840 0.044 0.000 0.749 147 L CB -0.483 41.620 42.059 0.073 0.000 0.893 147 L HN 0.373 nan 8.230 nan 0.000 0.432 148 Q N -0.320 119.474 119.800 -0.010 0.000 2.172 148 Q HA -0.063 4.267 4.340 -0.017 0.000 0.200 148 Q C 2.282 178.236 176.000 -0.076 0.000 0.964 148 Q CA 1.276 57.056 55.803 -0.039 0.000 0.855 148 Q CB -0.051 28.664 28.738 -0.038 0.000 0.918 148 Q HN 0.563 nan 8.270 nan 0.000 0.444 149 I N -0.149 120.362 120.570 -0.097 0.000 2.163 149 I HA -0.216 3.944 4.170 -0.017 0.000 0.240 149 I C 2.167 178.159 176.117 -0.209 0.000 1.081 149 I CA 0.954 62.150 61.300 -0.173 0.000 1.353 149 I CB -0.164 37.701 38.000 -0.224 0.000 1.054 149 I HN -0.059 nan 8.210 nan 0.000 0.407 150 V N -0.630 119.177 119.914 -0.177 0.000 2.725 150 V HA -0.020 4.090 4.120 -0.017 0.000 0.247 150 V C 1.092 177.120 176.094 -0.109 0.000 1.058 150 V CA 0.218 62.418 62.300 -0.167 0.000 1.080 150 V CB -0.648 31.105 31.823 -0.116 0.000 0.713 150 V HN 0.466 nan 8.190 nan 0.000 0.465 151 R N 0.478 120.934 120.500 -0.073 0.000 3.092 151 R HA -0.155 4.175 4.340 -0.017 0.000 0.245 151 R C -2.315 173.963 176.300 -0.036 0.000 0.881 151 R CA 0.320 56.391 56.100 -0.048 0.000 0.614 151 R CB -1.404 28.861 30.300 -0.060 0.000 1.128 151 R HN 0.421 nan 8.270 nan 0.000 0.483 152 P HA 0.076 nan 4.420 nan 0.000 0.277 152 P C -0.187 177.121 177.300 0.012 0.000 1.240 152 P CA -0.258 62.846 63.100 0.007 0.000 0.798 152 P CB 0.819 32.543 31.700 0.039 0.000 0.979 153 D N 1.218 121.629 120.400 0.019 0.000 2.117 153 D HA -0.049 4.581 4.640 -0.017 0.000 0.198 153 D C 0.574 176.884 176.300 0.016 0.000 0.982 153 D CA 1.386 55.396 54.000 0.017 0.000 0.828 153 D CB 0.408 41.221 40.800 0.022 0.000 0.967 153 D HN 0.421 nan 8.370 nan 0.000 0.464 154 R N -0.079 120.449 120.500 0.046 0.000 2.744 154 R HA 0.590 4.919 4.340 -0.017 0.000 0.279 154 R C -1.152 175.153 176.300 0.009 0.000 0.977 154 R CA -0.636 55.449 56.100 -0.025 0.000 0.906 154 R CB 3.265 33.522 30.300 -0.072 0.000 1.197 154 R HN -0.168 nan 8.270 nan 0.000 0.463 155 V N 3.415 123.252 119.914 -0.129 0.000 2.656 155 V HA 0.591 4.701 4.120 -0.017 0.000 0.307 155 V C -1.594 174.362 176.094 -0.230 0.000 1.051 155 V CA -0.661 61.626 62.300 -0.021 0.000 0.893 155 V CB 1.544 33.432 31.823 0.108 0.000 0.999 155 V HN 0.556 nan 8.190 nan 0.000 0.426 156 F N 6.555 126.384 119.950 -0.202 0.000 2.458 156 F HA 0.743 5.259 4.527 -0.018 0.000 0.336 156 F C -0.401 175.115 175.800 -0.473 0.000 1.114 156 F CA -0.648 57.249 58.000 -0.172 0.000 0.987 156 F CB 1.664 40.605 39.000 -0.100 0.000 1.130 156 F HN 0.325 nan 8.300 nan 0.000 0.458 157 F N 0.451 120.500 119.950 0.166 0.000 2.576 157 F HA 0.658 5.174 4.527 -0.018 0.000 0.313 157 F C 0.527 176.409 175.800 0.138 0.000 1.078 157 F CA -1.301 56.780 58.000 0.136 0.000 0.921 157 F CB 1.926 40.967 39.000 0.069 0.000 1.232 157 F HN 0.542 nan 8.300 nan 0.000 0.459 158 G N 0.828 109.818 108.800 0.317 0.000 2.444 158 G HA2 0.261 4.210 3.960 -0.017 0.000 0.268 158 G HA3 0.261 4.210 3.960 -0.017 0.000 0.268 158 G C 0.310 175.351 174.900 0.235 0.000 1.203 158 G CA -0.339 44.903 45.100 0.236 0.000 0.835 158 G HN 0.844 nan 8.290 nan 0.000 0.543 159 E N 0.659 120.988 120.200 0.214 0.000 2.418 159 E HA -0.092 4.248 4.350 -0.017 0.000 0.197 159 E C 2.143 178.896 176.600 0.255 0.000 1.026 159 E CA 0.185 56.743 56.400 0.262 0.000 0.862 159 E CB 0.168 30.023 29.700 0.259 0.000 0.799 159 E HN 0.554 nan 8.360 nan 0.000 0.518 160 K N 1.081 121.600 120.400 0.199 0.000 2.074 160 K HA -0.151 4.158 4.320 -0.017 0.000 0.209 160 K C 0.148 176.874 176.600 0.210 0.000 1.048 160 K CA 1.093 57.486 56.287 0.177 0.000 0.926 160 K CB 0.068 32.659 32.500 0.151 0.000 0.713 160 K HN 0.089 nan 8.250 nan 0.000 0.444 161 D N 0.218 120.759 120.400 0.235 0.000 2.638 161 D HA -0.015 4.614 4.640 -0.017 0.000 0.245 161 D C 0.259 176.695 176.300 0.225 0.000 1.176 161 D CA -0.111 54.041 54.000 0.253 0.000 0.996 161 D CB 0.366 41.332 40.800 0.278 0.000 1.012 161 D HN 0.184 nan 8.370 nan 0.000 0.515 162 Y N 1.848 122.216 120.300 0.114 0.000 2.181 162 Y HA -0.249 4.291 4.550 -0.016 0.000 0.288 162 Y C 2.495 178.396 175.900 0.002 0.000 1.146 162 Y CA 1.815 59.950 58.100 0.059 0.000 1.164 162 Y CB 0.290 38.782 38.460 0.054 0.000 0.982 162 Y HN 0.205 nan 8.280 nan 0.000 0.515 163 Q N -0.039 119.821 119.800 0.101 0.000 2.084 163 Q HA -0.307 4.023 4.340 -0.017 0.000 0.202 163 Q C 2.407 178.214 176.000 -0.321 0.000 0.978 163 Q CA 1.955 57.699 55.803 -0.099 0.000 0.844 163 Q CB -0.240 28.499 28.738 0.002 0.000 0.898 163 Q HN 0.688 nan 8.270 nan 0.000 0.426 164 Q N -0.045 119.689 119.800 -0.111 0.000 2.096 164 Q HA -0.216 4.114 4.340 -0.017 0.000 0.204 164 Q C 2.135 177.951 176.000 -0.307 0.000 0.982 164 Q CA 1.504 57.234 55.803 -0.121 0.000 0.850 164 Q CB -0.178 28.678 28.738 0.196 0.000 0.901 164 Q HN 0.441 nan 8.270 nan 0.000 0.422 165 L N 0.182 121.240 121.223 -0.276 0.000 2.012 165 L HA -0.153 4.177 4.340 -0.017 0.000 0.210 165 L C 2.206 178.822 176.870 -0.424 0.000 1.073 165 L CA 1.574 56.196 54.840 -0.362 0.000 0.748 165 L CB -0.731 41.167 42.059 -0.269 0.000 0.891 165 L HN 0.139 nan 8.230 nan 0.000 0.431 166 V N -0.324 119.302 119.914 -0.481 0.000 2.332 166 V HA -0.315 3.795 4.120 -0.017 0.000 0.248 166 V C 2.613 178.499 176.094 -0.346 0.000 1.055 166 V CA 2.098 64.153 62.300 -0.408 0.000 1.038 166 V CB -0.594 30.995 31.823 -0.389 0.000 0.651 166 V HN 0.455 nan 8.190 nan 0.000 0.450 167 L N -0.920 120.066 121.223 -0.395 0.000 2.093 167 L HA -0.157 4.173 4.340 -0.017 0.000 0.208 167 L C 2.312 178.982 176.870 -0.333 0.000 1.085 167 L CA 1.511 56.126 54.840 -0.376 0.000 0.755 167 L CB -0.411 41.352 42.059 -0.492 0.000 0.904 167 L HN 0.262 nan 8.230 nan 0.000 0.435 168 I N -0.709 119.631 120.570 -0.383 0.000 2.226 168 I HA -0.275 3.885 4.170 -0.017 0.000 0.245 168 I C 2.690 178.641 176.117 -0.278 0.000 1.100 168 I CA 1.167 62.241 61.300 -0.376 0.000 1.374 168 I CB -0.285 37.320 38.000 -0.658 0.000 1.057 168 I HN 0.145 nan 8.210 nan 0.000 0.413 169 R N 0.304 120.643 120.500 -0.267 0.000 2.105 169 R HA -0.220 4.109 4.340 -0.017 0.000 0.239 169 R C 2.278 178.466 176.300 -0.188 0.000 1.135 169 R CA 1.490 57.472 56.100 -0.196 0.000 0.967 169 R CB -0.410 29.778 30.300 -0.186 0.000 0.861 169 R HN 0.536 nan 8.270 nan 0.000 0.442 170 Q N 0.407 120.074 119.800 -0.221 0.000 2.046 170 Q HA -0.157 4.173 4.340 -0.017 0.000 0.200 170 Q C 2.247 178.082 176.000 -0.275 0.000 0.975 170 Q CA 1.127 56.797 55.803 -0.221 0.000 0.836 170 Q CB -0.205 28.397 28.738 -0.226 0.000 0.896 170 Q HN 0.194 nan 8.270 nan 0.000 0.428 171 L N 0.415 121.454 121.223 -0.306 0.000 1.990 171 L HA -0.215 4.114 4.340 -0.017 0.000 0.213 171 L C 2.174 178.876 176.870 -0.280 0.000 1.072 171 L CA 1.624 56.230 54.840 -0.390 0.000 0.755 171 L CB -0.579 41.327 42.059 -0.254 0.000 0.889 171 L HN -0.008 nan 8.230 nan 0.000 0.432 172 V N 0.027 119.848 119.914 -0.156 0.000 2.295 172 V HA -0.307 3.803 4.120 -0.017 0.000 0.246 172 V C 2.783 178.843 176.094 -0.057 0.000 1.049 172 V CA 1.782 64.041 62.300 -0.067 0.000 1.024 172 V CB -1.302 30.488 31.823 -0.055 0.000 0.648 172 V HN 0.660 nan 8.190 nan 0.000 0.447 173 A N -0.021 122.743 122.820 -0.092 0.000 1.877 173 A HA -0.238 4.071 4.320 -0.017 0.000 0.216 173 A C 1.971 179.520 177.584 -0.058 0.000 1.186 173 A CA 2.070 54.066 52.037 -0.069 0.000 0.620 173 A CB -0.659 18.291 19.000 -0.082 0.000 0.822 173 A HN 0.549 nan 8.150 nan 0.000 0.443 174 D N -0.923 119.398 120.400 -0.132 0.000 2.178 174 D HA -0.053 4.576 4.640 -0.017 0.000 0.202 174 D C 0.957 177.306 176.300 0.080 0.000 0.974 174 D CA 0.903 54.834 54.000 -0.114 0.000 0.841 174 D CB -0.282 40.340 40.800 -0.295 0.000 0.953 174 D HN 0.429 nan 8.370 nan 0.000 0.478 175 F N 0.242 120.175 119.950 -0.027 0.000 2.693 175 F HA 0.148 4.668 4.527 -0.012 0.000 0.303 175 F C 0.249 176.037 175.800 -0.021 0.000 1.097 175 F CA -0.662 57.325 58.000 -0.021 0.000 1.330 175 F CB -1.191 37.797 39.000 -0.019 0.000 1.067 175 F HN -0.153 nan 8.300 nan 0.000 0.565 176 N N 0.093 118.877 118.700 0.140 0.000 2.725 176 N HA -0.226 4.504 4.740 -0.017 0.000 0.249 176 N C -0.600 174.946 175.510 0.060 0.000 1.103 176 N CA 0.198 53.290 53.050 0.070 0.000 0.707 176 N CB -1.834 36.687 38.487 0.056 0.000 1.043 176 N HN 0.206 nan 8.380 nan 0.000 0.553 177 L N -0.009 121.257 121.223 0.072 0.000 2.453 177 L HA 0.109 4.439 4.340 -0.017 0.000 0.272 177 L C 0.881 177.765 176.870 0.025 0.000 1.182 177 L CA 0.145 55.018 54.840 0.055 0.000 0.858 177 L CB 0.334 42.434 42.059 0.069 0.000 1.120 177 L HN 0.121 nan 8.230 nan 0.000 0.474 178 D N 3.408 123.818 120.400 0.016 0.000 2.631 178 D HA 0.319 4.949 4.640 -0.017 0.000 0.227 178 D C -1.002 175.299 176.300 0.002 0.000 1.146 178 D CA 0.146 54.149 54.000 0.004 0.000 1.009 178 D CB 0.441 41.240 40.800 -0.001 0.000 1.057 178 D HN 0.154 nan 8.370 nan 0.000 0.509 179 V N 1.095 121.009 119.914 0.001 0.000 2.969 179 V HA 0.718 4.828 4.120 -0.017 0.000 0.304 179 V C -1.201 174.883 176.094 -0.018 0.000 1.192 179 V CA -0.793 61.506 62.300 -0.002 0.000 0.962 179 V CB 1.986 33.820 31.823 0.017 0.000 1.045 179 V HN 0.372 nan 8.190 nan 0.000 0.428 180 A N 5.305 128.102 122.820 -0.038 0.000 2.328 180 A HA 0.739 5.049 4.320 -0.017 0.000 0.284 180 A C -0.523 177.000 177.584 -0.103 0.000 1.160 180 A CA -0.349 51.648 52.037 -0.067 0.000 0.818 180 A CB 1.039 19.992 19.000 -0.077 0.000 1.087 180 A HN 1.078 nan 8.150 nan 0.000 0.504 181 V N 3.713 123.576 119.914 -0.085 0.000 2.406 181 V HA 0.313 4.423 4.120 -0.017 0.000 0.272 181 V C -0.118 175.892 176.094 -0.140 0.000 1.043 181 V CA -0.279 61.981 62.300 -0.067 0.000 0.915 181 V CB 1.175 32.981 31.823 -0.028 0.000 0.988 181 V HN 0.585 nan 8.190 nan 0.000 0.466 182 V N 4.397 124.151 119.914 -0.267 0.000 2.357 182 V HA 0.623 4.733 4.120 -0.017 0.000 0.284 182 V C 0.744 176.799 176.094 -0.065 0.000 1.018 182 V CA -0.444 61.684 62.300 -0.288 0.000 0.841 182 V CB 1.596 32.996 31.823 -0.705 0.000 0.991 182 V HN 0.933 nan 8.190 nan 0.000 0.437 183 G N 3.583 112.399 108.800 0.026 0.000 2.372 183 G HA2 0.544 4.493 3.960 -0.017 0.000 0.283 183 G HA3 0.544 4.493 3.960 -0.017 0.000 0.283 183 G C -0.779 174.206 174.900 0.142 0.000 1.177 183 G CA -0.284 44.882 45.100 0.110 0.000 0.842 183 G HN 0.544 nan 8.290 nan 0.000 0.503 184 V N 4.740 124.764 119.914 0.183 0.000 2.448 184 V HA 0.314 4.424 4.120 -0.017 0.000 0.295 184 V C -1.983 174.202 176.094 0.151 0.000 1.025 184 V CA -1.621 60.786 62.300 0.178 0.000 0.859 184 V CB 2.122 34.071 31.823 0.210 0.000 0.988 184 V HN 0.596 nan 8.190 nan 0.000 0.431 185 P HA 0.051 nan 4.420 nan 0.000 0.266 185 P C 0.053 177.414 177.300 0.102 0.000 1.193 185 P CA 0.175 63.340 63.100 0.108 0.000 0.770 185 P CB 0.169 31.919 31.700 0.084 0.000 0.836 186 T N 2.040 116.652 114.554 0.096 0.000 2.853 186 T HA 0.131 4.471 4.350 -0.017 0.000 0.298 186 T C 0.333 175.070 174.700 0.062 0.000 0.978 186 T CA -0.145 62.006 62.100 0.084 0.000 1.152 186 T CB -0.052 68.863 68.868 0.077 0.000 0.914 186 T HN 0.043 nan 8.240 nan 0.000 0.539 187 V N 5.854 125.802 119.914 0.057 0.000 2.498 187 V HA 0.368 4.478 4.120 -0.017 0.000 0.279 187 V C 0.622 176.726 176.094 0.017 0.000 1.048 187 V CA -0.377 61.948 62.300 0.040 0.000 0.967 187 V CB 0.843 32.695 31.823 0.048 0.000 0.988 187 V HN 0.738 nan 8.190 nan 0.000 0.473 188 R N 2.829 123.335 120.500 0.010 0.000 2.803 188 R HA 0.503 4.833 4.340 -0.017 0.000 0.276 188 R C -0.454 175.838 176.300 -0.014 0.000 0.978 188 R CA -0.924 55.174 56.100 -0.004 0.000 0.939 188 R CB 1.949 32.253 30.300 0.006 0.000 1.179 188 R HN 0.667 nan 8.270 nan 0.000 0.472 189 E N 0.651 120.835 120.200 -0.026 0.000 2.416 189 E HA 0.013 4.352 4.350 -0.017 0.000 0.254 189 E C 0.885 177.477 176.600 -0.014 0.000 1.241 189 E CA 0.143 56.527 56.400 -0.026 0.000 0.969 189 E CB 0.472 30.151 29.700 -0.035 0.000 0.999 189 E HN 0.732 nan 8.360 nan 0.000 0.481 190 A N 1.377 124.189 122.820 -0.013 0.000 1.978 190 A HA -0.201 4.109 4.320 -0.017 0.000 0.220 190 A C 1.376 178.956 177.584 -0.007 0.000 1.170 190 A CA 2.023 54.055 52.037 -0.008 0.000 0.636 190 A CB -0.458 18.537 19.000 -0.008 0.000 0.810 190 A HN 0.604 nan 8.150 nan 0.000 0.448 191 D N -2.757 117.637 120.400 -0.010 0.000 2.339 191 D HA 0.303 4.933 4.640 -0.017 0.000 0.217 191 D C 1.136 177.433 176.300 -0.006 0.000 1.050 191 D CA 0.948 54.943 54.000 -0.008 0.000 0.856 191 D CB -0.333 40.460 40.800 -0.011 0.000 0.922 191 D HN 0.735 nan 8.370 nan 0.000 0.518 192 G N 0.119 108.917 108.800 -0.004 0.000 2.213 192 G HA2 -0.257 3.692 3.960 -0.017 0.000 0.226 192 G HA3 -0.257 3.692 3.960 -0.017 0.000 0.226 192 G C 0.013 174.912 174.900 -0.002 0.000 0.992 192 G CA -0.032 45.069 45.100 0.001 0.000 0.632 192 G HN 0.446 nan 8.290 nan 0.000 0.511 193 L N 2.362 123.579 121.223 -0.010 0.000 2.559 193 L HA 0.610 4.940 4.340 -0.017 0.000 0.274 193 L C 1.090 177.949 176.870 -0.018 0.000 1.205 193 L CA 0.412 55.243 54.840 -0.014 0.000 0.907 193 L CB 0.210 42.256 42.059 -0.022 0.000 1.153 193 L HN 1.025 nan 8.230 nan 0.000 0.490 194 A N 7.095 129.909 122.820 -0.010 0.000 2.520 194 A HA 0.231 4.541 4.320 -0.017 0.000 0.245 194 A C 0.422 177.978 177.584 -0.046 0.000 1.072 194 A CA -0.301 51.731 52.037 -0.009 0.000 0.761 194 A CB -0.254 18.756 19.000 0.016 0.000 1.004 194 A HN 0.819 nan 8.150 nan 0.000 0.499 195 M N 2.578 122.128 119.600 -0.083 0.000 2.246 195 M HA 0.261 4.731 4.480 -0.017 0.000 0.350 195 M C 0.505 176.643 176.300 -0.269 0.000 1.406 195 M CA 0.713 55.880 55.300 -0.223 0.000 1.089 195 M CB 0.358 32.777 32.600 -0.301 0.000 1.782 195 M HN 0.804 nan 8.290 nan 0.000 0.457 196 S N 1.007 116.524 115.700 -0.306 0.000 2.537 196 S HA 0.319 4.779 4.470 -0.017 0.000 0.271 196 S C 0.673 175.221 174.600 -0.085 0.000 1.148 196 S CA -0.382 57.755 58.200 -0.104 0.000 0.868 196 S CB 1.456 64.668 63.200 0.020 0.000 1.115 196 S HN 0.780 nan 8.310 nan 0.000 0.461 197 S N 3.261 119.031 115.700 0.117 0.000 2.442 197 S HA -0.081 4.379 4.470 -0.017 0.000 0.236 197 S C 1.550 176.220 174.600 0.116 0.000 1.007 197 S CA 0.589 58.863 58.200 0.123 0.000 0.965 197 S CB -0.481 62.825 63.200 0.177 0.000 0.773 197 S HN 0.766 nan 8.310 nan 0.000 0.504 198 R N 1.586 122.174 120.500 0.146 0.000 2.189 198 R HA 0.075 4.405 4.340 -0.017 0.000 0.223 198 R C 1.557 177.962 176.300 0.176 0.000 1.092 198 R CA 1.025 57.263 56.100 0.229 0.000 0.989 198 R CB -0.499 29.873 30.300 0.120 0.000 0.876 198 R HN 0.420 nan 8.270 nan 0.000 0.457 199 N N 1.503 120.233 118.700 0.050 0.000 2.149 199 N HA -0.194 4.536 4.740 -0.017 0.000 0.188 199 N C 1.700 177.195 175.510 -0.025 0.000 1.019 199 N CA 1.386 54.438 53.050 0.003 0.000 0.857 199 N CB -0.313 38.147 38.487 -0.046 0.000 0.997 199 N HN 0.428 nan 8.380 nan 0.000 0.426 200 R N -0.304 120.137 120.500 -0.098 0.000 2.193 200 R HA -0.098 4.232 4.340 -0.017 0.000 0.229 200 R C 1.040 177.183 176.300 -0.261 0.000 1.110 200 R CA 1.078 57.048 56.100 -0.216 0.000 0.988 200 R CB -0.709 29.387 30.300 -0.340 0.000 0.871 200 R HN 0.256 nan 8.270 nan 0.000 0.458 201 Y N 1.482 121.761 120.300 -0.034 0.000 2.561 201 Y HA 0.173 4.713 4.550 -0.017 0.000 0.291 201 Y C 0.824 176.708 175.900 -0.026 0.000 1.141 201 Y CA 0.044 58.126 58.100 -0.031 0.000 1.303 201 Y CB 0.111 38.550 38.460 -0.034 0.000 1.015 201 Y HN -0.071 nan 8.280 nan 0.000 0.547 202 L N 1.966 123.238 121.223 0.082 0.000 2.360 202 L HA 0.130 4.459 4.340 -0.017 0.000 0.276 202 L C 0.253 177.134 176.870 0.018 0.000 1.121 202 L CA -0.760 54.107 54.840 0.045 0.000 0.845 202 L CB 0.248 42.321 42.059 0.023 0.000 1.143 202 L HN 0.188 nan 8.230 nan 0.000 0.452 203 D N 3.594 124.005 120.400 0.019 0.000 2.384 203 D HA 0.113 4.743 4.640 -0.017 0.000 0.244 203 D C -1.973 174.326 176.300 -0.002 0.000 1.251 203 D CA -1.709 52.295 54.000 0.006 0.000 0.961 203 D CB 0.245 41.050 40.800 0.008 0.000 1.116 203 D HN 0.144 nan 8.370 nan 0.000 0.484 204 P HA -0.148 nan 4.420 nan 0.000 0.216 204 P C 1.243 178.539 177.300 -0.006 0.000 1.153 204 P CA 2.613 65.708 63.100 -0.008 0.000 0.858 204 P CB -0.125 31.570 31.700 -0.008 0.000 0.789 205 A N -0.407 122.410 122.820 -0.004 0.000 1.877 205 A HA -0.276 4.033 4.320 -0.017 0.000 0.216 205 A C 2.265 179.847 177.584 -0.004 0.000 1.186 205 A CA 1.801 53.835 52.037 -0.004 0.000 0.620 205 A CB -1.444 17.554 19.000 -0.003 0.000 0.822 205 A HN 0.187 nan 8.150 nan 0.000 0.443 206 Q N -1.321 118.478 119.800 -0.002 0.000 2.124 206 Q HA -0.205 4.125 4.340 -0.017 0.000 0.202 206 Q C 2.328 178.326 176.000 -0.003 0.000 0.977 206 Q CA 1.684 57.487 55.803 -0.001 0.000 0.850 206 Q CB -0.164 28.577 28.738 0.005 0.000 0.901 206 Q HN 0.554 nan 8.270 nan 0.000 0.429 207 R N 0.804 121.301 120.500 -0.004 0.000 2.115 207 R HA -0.061 4.269 4.340 -0.017 0.000 0.230 207 R C 1.835 178.129 176.300 -0.010 0.000 1.111 207 R CA 1.529 57.624 56.100 -0.008 0.000 0.976 207 R CB -0.588 29.705 30.300 -0.013 0.000 0.870 207 R HN 0.239 nan 8.270 nan 0.000 0.445 208 A N 0.254 123.069 122.820 -0.009 0.000 1.873 208 A HA 0.061 4.371 4.320 -0.017 0.000 0.215 208 A C 2.362 179.941 177.584 -0.009 0.000 1.186 208 A CA 1.519 53.551 52.037 -0.009 0.000 0.616 208 A CB -1.071 17.924 19.000 -0.008 0.000 0.823 208 A HN 0.445 nan 8.150 nan 0.000 0.442 209 A N -0.123 122.692 122.820 -0.008 0.000 1.972 209 A HA 0.171 4.480 4.320 -0.017 0.000 0.219 209 A C 2.400 179.978 177.584 -0.010 0.000 1.169 209 A CA 1.886 53.918 52.037 -0.009 0.000 0.635 209 A CB -0.876 18.119 19.000 -0.009 0.000 0.810 209 A HN 1.072 nan 8.150 nan 0.000 0.446 210 A N -0.661 122.153 122.820 -0.010 0.000 2.019 210 A HA -0.017 4.293 4.320 -0.017 0.000 0.219 210 A C 2.181 179.758 177.584 -0.011 0.000 1.164 210 A CA 1.514 53.544 52.037 -0.012 0.000 0.644 210 A CB -0.935 18.059 19.000 -0.010 0.000 0.805 210 A HN 0.785 nan 8.150 nan 0.000 0.449 211 V N -0.208 119.700 119.914 -0.010 0.000 2.688 211 V HA -0.179 3.931 4.120 -0.017 0.000 0.256 211 V C 2.593 178.682 176.094 -0.007 0.000 1.084 211 V CA 1.937 64.232 62.300 -0.009 0.000 1.103 211 V CB -0.705 31.113 31.823 -0.009 0.000 0.688 211 V HN 0.605 nan 8.190 nan 0.000 0.480 212 A N -0.511 122.304 122.820 -0.008 0.000 2.019 212 A HA -0.108 4.202 4.320 -0.017 0.000 0.219 212 A C 1.986 179.566 177.584 -0.007 0.000 1.164 212 A CA 1.771 53.803 52.037 -0.007 0.000 0.644 212 A CB -0.438 18.557 19.000 -0.009 0.000 0.805 212 A HN 0.525 nan 8.150 nan 0.000 0.449 213 L N 0.519 121.736 121.223 -0.011 0.000 2.005 213 L HA -0.161 4.168 4.340 -0.017 0.000 0.207 213 L C 3.041 179.910 176.870 -0.002 0.000 1.072 213 L CA 2.446 57.280 54.840 -0.011 0.000 0.744 213 L CB -0.821 41.227 42.059 -0.018 0.000 0.895 213 L HN 0.548 nan 8.230 nan 0.000 0.433 214 S N -0.863 114.838 115.700 0.001 0.000 2.371 214 S HA -0.085 4.375 4.470 -0.017 0.000 0.224 214 S C 2.161 176.768 174.600 0.013 0.000 1.029 214 S CA 0.661 58.866 58.200 0.008 0.000 0.978 214 S CB -0.809 62.395 63.200 0.007 0.000 0.833 214 S HN 0.302 nan 8.310 nan 0.000 0.466 215 A N 2.455 125.280 122.820 0.008 0.000 1.908 215 A HA 0.192 4.502 4.320 -0.017 0.000 0.218 215 A C 2.560 180.153 177.584 0.015 0.000 1.181 215 A CA 1.969 54.012 52.037 0.009 0.000 0.627 215 A CB -1.566 17.435 19.000 0.002 0.000 0.818 215 A HN 0.864 nan 8.150 nan 0.000 0.445 216 A N -0.322 122.504 122.820 0.010 0.000 1.908 216 A HA -0.078 4.232 4.320 -0.017 0.000 0.218 216 A C 2.196 179.792 177.584 0.020 0.000 1.181 216 A CA 1.604 53.648 52.037 0.012 0.000 0.627 216 A CB -0.583 18.420 19.000 0.005 0.000 0.818 216 A HN 0.486 nan 8.150 nan 0.000 0.445 217 L N -0.342 120.892 121.223 0.018 0.000 2.072 217 L HA -0.134 4.195 4.340 -0.017 0.000 0.205 217 L C 3.042 179.932 176.870 0.033 0.000 1.079 217 L CA 1.860 56.710 54.840 0.017 0.000 0.752 217 L CB -0.990 41.074 42.059 0.009 0.000 0.906 217 L HN 0.676 nan 8.230 nan 0.000 0.436 218 T N -2.627 111.959 114.554 0.054 0.000 2.904 218 T HA -0.049 4.291 4.350 -0.017 0.000 0.267 218 T C 1.941 176.751 174.700 0.184 0.000 1.059 218 T CA 0.834 63.003 62.100 0.116 0.000 1.137 218 T CB -0.195 68.739 68.868 0.111 0.000 0.879 218 T HN 0.270 nan 8.240 nan 0.000 0.467 219 A N 2.048 124.929 122.820 0.101 0.000 1.877 219 A HA 0.306 4.616 4.320 -0.017 0.000 0.216 219 A C 2.873 180.511 177.584 0.090 0.000 1.186 219 A CA 1.970 54.062 52.037 0.090 0.000 0.620 219 A CB -1.504 17.521 19.000 0.042 0.000 0.822 219 A HN 0.774 nan 8.150 nan 0.000 0.443 220 A N -0.082 122.770 122.820 0.053 0.000 1.883 220 A HA 0.098 4.407 4.320 -0.017 0.000 0.217 220 A C 2.523 180.112 177.584 0.008 0.000 1.186 220 A CA 2.330 54.383 52.037 0.027 0.000 0.624 220 A CB -1.106 17.901 19.000 0.012 0.000 0.822 220 A HN 1.145 nan 8.150 nan 0.000 0.444 221 A N -0.938 121.876 122.820 -0.010 0.000 1.940 221 A HA -0.176 4.134 4.320 -0.017 0.000 0.219 221 A C 1.938 179.395 177.584 -0.212 0.000 1.176 221 A CA 2.019 53.987 52.037 -0.116 0.000 0.631 221 A CB -0.798 18.107 19.000 -0.158 0.000 0.814 221 A HN 0.713 nan 8.150 nan 0.000 0.446 222 H N -0.989 118.079 119.070 -0.005 0.000 2.448 222 H HA 0.302 4.847 4.556 -0.017 0.000 0.292 222 H C 2.335 177.661 175.328 -0.003 0.000 1.035 222 H CA 0.944 56.990 56.048 -0.003 0.000 1.349 222 H CB -0.089 29.672 29.762 -0.002 0.000 1.425 222 H HN 0.496 nan 8.280 nan 0.000 0.539 223 A N 1.060 123.937 122.820 0.094 0.000 2.070 223 A HA -0.087 4.223 4.320 -0.017 0.000 0.220 223 A C 2.426 180.023 177.584 0.021 0.000 1.159 223 A CA 1.209 53.276 52.037 0.049 0.000 0.656 223 A CB -0.902 18.120 19.000 0.036 0.000 0.800 223 A HN 0.466 nan 8.150 nan 0.000 0.453 224 A N 0.083 122.903 122.820 0.001 0.000 2.076 224 A HA -0.122 4.188 4.320 -0.017 0.000 0.220 224 A C 2.352 179.929 177.584 -0.012 0.000 1.160 224 A CA 2.312 54.340 52.037 -0.016 0.000 0.653 224 A CB -1.415 17.561 19.000 -0.040 0.000 0.801 224 A HN 0.825 nan 8.150 nan 0.000 0.455 225 T N -2.174 112.377 114.554 -0.006 0.000 2.803 225 T HA -0.010 4.330 4.350 -0.017 0.000 0.269 225 T C 1.593 176.294 174.700 0.003 0.000 1.052 225 T CA 1.477 63.577 62.100 -0.001 0.000 1.136 225 T CB -0.486 68.388 68.868 0.010 0.000 0.864 225 T HN 0.671 nan 8.240 nan 0.000 0.467 226 A N 1.059 123.883 122.820 0.007 0.000 2.259 226 A HA 0.622 4.932 4.320 -0.017 0.000 0.208 226 A C 1.307 178.893 177.584 0.003 0.000 1.201 226 A CA 0.343 52.384 52.037 0.006 0.000 0.824 226 A CB -1.059 17.947 19.000 0.010 0.000 0.838 226 A HN 1.441 nan 8.150 nan 0.000 0.485 227 G N -2.728 106.072 108.800 -0.001 0.000 2.525 227 G HA2 0.287 4.237 3.960 -0.017 0.000 0.685 227 G HA3 0.287 4.237 3.960 -0.017 0.000 0.685 227 G C 0.732 175.630 174.900 -0.003 0.000 1.290 227 G CA -0.221 44.878 45.100 -0.002 0.000 0.915 227 G HN 1.180 nan 8.290 nan 0.000 0.548 228 A N -1.014 121.804 122.820 -0.004 0.000 1.898 228 A HA 0.079 4.389 4.320 -0.017 0.000 0.216 228 A C 2.281 179.865 177.584 -0.000 0.000 1.181 228 A CA 2.660 54.695 52.037 -0.004 0.000 0.620 228 A CB -0.492 18.506 19.000 -0.005 0.000 0.819 228 A HN 1.212 nan 8.150 nan 0.000 0.442 229 Q N -0.176 119.625 119.800 0.001 0.000 2.119 229 Q HA 0.011 4.341 4.340 -0.017 0.000 0.201 229 Q C 2.028 178.031 176.000 0.005 0.000 0.972 229 Q CA 1.885 57.690 55.803 0.004 0.000 0.847 229 Q CB -0.560 28.180 28.738 0.004 0.000 0.903 229 Q HN 0.562 nan 8.270 nan 0.000 0.433 230 A N 0.210 123.033 122.820 0.005 0.000 1.902 230 A HA -0.093 4.217 4.320 -0.017 0.000 0.217 230 A C 2.270 179.860 177.584 0.010 0.000 1.181 230 A CA 1.857 53.899 52.037 0.008 0.000 0.623 230 A CB -1.166 17.839 19.000 0.008 0.000 0.818 230 A HN 0.503 nan 8.150 nan 0.000 0.443 231 A N -0.338 122.486 122.820 0.007 0.000 1.877 231 A HA -0.052 4.257 4.320 -0.017 0.000 0.216 231 A C 2.198 179.787 177.584 0.009 0.000 1.186 231 A CA 1.531 53.572 52.037 0.006 0.000 0.620 231 A CB -0.638 18.360 19.000 -0.003 0.000 0.822 231 A HN 0.464 nan 8.150 nan 0.000 0.443 232 L N -0.515 120.713 121.223 0.008 0.000 2.046 232 L HA -0.199 4.131 4.340 -0.017 0.000 0.208 232 L C 2.076 178.953 176.870 0.013 0.000 1.077 232 L CA 1.512 56.359 54.840 0.012 0.000 0.747 232 L CB -0.560 41.506 42.059 0.012 0.000 0.896 232 L HN 0.324 nan 8.230 nan 0.000 0.432 233 D N -0.099 120.307 120.400 0.011 0.000 2.144 233 D HA -0.129 4.501 4.640 -0.017 0.000 0.200 233 D C 2.215 178.521 176.300 0.011 0.000 0.978 233 D CA 1.359 55.365 54.000 0.010 0.000 0.833 233 D CB -0.080 40.726 40.800 0.009 0.000 0.961 233 D HN 0.307 nan 8.370 nan 0.000 0.470 234 A N 1.102 123.930 122.820 0.013 0.000 1.877 234 A HA -0.053 4.257 4.320 -0.017 0.000 0.216 234 A C 2.317 179.909 177.584 0.014 0.000 1.186 234 A CA 2.262 54.308 52.037 0.015 0.000 0.620 234 A CB -0.800 18.213 19.000 0.021 0.000 0.822 234 A HN 0.232 nan 8.150 nan 0.000 0.443 235 A N -0.352 122.477 122.820 0.015 0.000 1.902 235 A HA -0.157 4.153 4.320 -0.017 0.000 0.217 235 A C 2.191 179.781 177.584 0.010 0.000 1.181 235 A CA 2.155 54.200 52.037 0.013 0.000 0.623 235 A CB -0.441 18.567 19.000 0.015 0.000 0.818 235 A HN 0.455 nan 8.150 nan 0.000 0.443 236 R N 0.156 120.662 120.500 0.011 0.000 2.096 236 R HA -0.011 4.319 4.340 -0.017 0.000 0.235 236 R C 2.133 178.436 176.300 0.006 0.000 1.127 236 R CA 1.846 57.951 56.100 0.009 0.000 0.968 236 R CB -0.841 29.466 30.300 0.011 0.000 0.861 236 R HN 0.401 nan 8.270 nan 0.000 0.440 237 A N -0.286 122.538 122.820 0.006 0.000 1.877 237 A HA -0.103 4.207 4.320 -0.017 0.000 0.216 237 A C 2.310 179.896 177.584 0.003 0.000 1.186 237 A CA 1.793 53.833 52.037 0.004 0.000 0.620 237 A CB -0.815 18.188 19.000 0.005 0.000 0.822 237 A HN 0.172 nan 8.150 nan 0.000 0.443 238 V N 0.255 120.171 119.914 0.004 0.000 2.255 238 V HA -0.300 3.810 4.120 -0.017 0.000 0.247 238 V C 2.596 178.689 176.094 -0.001 0.000 1.051 238 V CA 2.154 64.455 62.300 0.002 0.000 1.018 238 V CB -0.917 30.908 31.823 0.004 0.000 0.641 238 V HN 0.577 nan 8.190 nan 0.000 0.445 239 L N -0.195 121.027 121.223 -0.002 0.000 2.042 239 L HA -0.203 4.126 4.340 -0.017 0.000 0.210 239 L C 2.290 179.157 176.870 -0.005 0.000 1.076 239 L CA 1.579 56.416 54.840 -0.006 0.000 0.749 239 L CB -0.805 41.249 42.059 -0.008 0.000 0.893 239 L HN 0.319 nan 8.230 nan 0.000 0.432 240 D N 0.192 120.590 120.400 -0.002 0.000 2.263 240 D HA -0.107 4.523 4.640 -0.017 0.000 0.208 240 D C 2.012 178.310 176.300 -0.003 0.000 0.971 240 D CA 1.242 55.241 54.000 -0.002 0.000 0.867 240 D CB 0.097 40.897 40.800 0.000 0.000 0.929 240 D HN 0.330 nan 8.370 nan 0.000 0.492 241 A N -0.130 122.688 122.820 -0.003 0.000 2.238 241 A HA 0.423 4.733 4.320 -0.017 0.000 0.208 241 A C 1.049 178.631 177.584 -0.005 0.000 1.177 241 A CA 0.341 52.376 52.037 -0.003 0.000 0.804 241 A CB 0.092 19.090 19.000 -0.003 0.000 0.823 241 A HN 0.145 nan 8.150 nan 0.000 0.482 242 A N 1.328 124.145 122.820 -0.006 0.000 2.317 242 A HA 0.672 4.982 4.320 -0.017 0.000 0.327 242 A C -2.632 174.947 177.584 -0.007 0.000 1.178 242 A CA -1.654 50.379 52.037 -0.007 0.000 0.817 242 A CB 0.629 19.624 19.000 -0.009 0.000 1.189 242 A HN 0.218 nan 8.150 nan 0.000 0.489 243 P HA 0.435 nan 4.420 nan 0.000 0.286 243 P C 0.615 177.910 177.300 -0.008 0.000 1.261 243 P CA 0.702 63.798 63.100 -0.007 0.000 0.821 243 P CB 1.352 33.048 31.700 -0.006 0.000 1.013 244 G N 1.010 109.805 108.800 -0.008 0.000 2.225 244 G HA2 -0.182 3.767 3.960 -0.017 0.000 0.267 244 G HA3 -0.182 3.767 3.960 -0.017 0.000 0.267 244 G C -0.152 174.740 174.900 -0.013 0.000 1.024 244 G CA 0.039 45.134 45.100 -0.009 0.000 0.784 244 G HN 0.515 nan 8.290 nan 0.000 0.507 245 V N 0.687 120.592 119.914 -0.015 0.000 2.275 245 V HA 0.685 4.795 4.120 -0.017 0.000 0.272 245 V C 0.688 176.768 176.094 -0.024 0.000 1.028 245 V CA -0.345 61.943 62.300 -0.021 0.000 0.810 245 V CB 1.196 33.007 31.823 -0.020 0.000 1.043 245 V HN 0.992 nan 8.190 nan 0.000 0.453 246 A N 5.430 128.233 122.820 -0.027 0.000 2.343 246 A HA 0.582 4.891 4.320 -0.017 0.000 0.305 246 A C -0.016 177.543 177.584 -0.042 0.000 1.308 246 A CA -0.261 51.759 52.037 -0.027 0.000 0.949 246 A CB 0.218 19.204 19.000 -0.024 0.000 1.148 246 A HN 0.598 nan 8.150 nan 0.000 0.545 247 V N 3.944 123.835 119.914 -0.040 0.000 2.479 247 V HA 0.029 4.139 4.120 -0.017 0.000 0.281 247 V C 0.667 176.727 176.094 -0.058 0.000 1.031 247 V CA 0.182 62.446 62.300 -0.060 0.000 1.038 247 V CB 0.730 32.529 31.823 -0.039 0.000 0.981 247 V HN 0.928 nan 8.190 nan 0.000 0.478 248 D N 2.949 123.279 120.400 -0.116 0.000 2.149 248 D HA 0.066 4.696 4.640 -0.017 0.000 0.206 248 D C 0.042 176.358 176.300 0.027 0.000 0.967 248 D CA 1.586 55.545 54.000 -0.069 0.000 0.848 248 D CB 0.213 40.949 40.800 -0.108 0.000 0.998 248 D HN 0.725 nan 8.370 nan 0.000 0.474 249 Y N -1.609 118.700 120.300 0.015 0.000 2.581 249 Y HA 0.590 5.130 4.550 -0.017 0.000 0.337 249 Y C -1.766 174.143 175.900 0.015 0.000 1.108 249 Y CA -1.711 56.399 58.100 0.016 0.000 1.033 249 Y CB 0.962 39.436 38.460 0.023 0.000 1.318 249 Y HN -0.226 nan 8.280 nan 0.000 0.459 250 L N 2.586 123.957 121.223 0.247 0.000 2.446 250 L HA 0.653 4.983 4.340 -0.017 0.000 0.268 250 L C -1.544 175.424 176.870 0.163 0.000 0.975 250 L CA -0.274 54.674 54.840 0.181 0.000 0.848 250 L CB 1.678 43.782 42.059 0.075 0.000 1.225 250 L HN 0.841 nan 8.230 nan 0.000 0.410 251 E N 4.438 124.739 120.200 0.169 0.000 2.292 251 E HA 0.427 4.767 4.350 -0.017 0.000 0.272 251 E C -1.704 174.919 176.600 0.039 0.000 0.881 251 E CA -1.003 55.441 56.400 0.072 0.000 0.754 251 E CB 3.036 32.742 29.700 0.011 0.000 1.201 251 E HN 0.455 nan 8.360 nan 0.000 0.425 252 L N 3.162 124.394 121.223 0.015 0.000 2.282 252 L HA 0.476 4.806 4.340 -0.017 0.000 0.288 252 L C -0.830 176.034 176.870 -0.011 0.000 1.033 252 L CA -0.058 54.779 54.840 -0.003 0.000 0.807 252 L CB 0.477 42.533 42.059 -0.004 0.000 1.209 252 L HN 0.448 nan 8.230 nan 0.000 0.423 253 R N 1.953 122.443 120.500 -0.016 0.000 2.855 253 R HA 0.412 4.742 4.340 -0.017 0.000 0.266 253 R C -1.140 175.156 176.300 -0.007 0.000 1.034 253 R CA -0.842 55.252 56.100 -0.011 0.000 0.944 253 R CB 1.194 31.492 30.300 -0.004 0.000 1.219 253 R HN 0.805 nan 8.270 nan 0.000 0.474 254 D N -0.307 120.094 120.400 0.002 0.000 2.384 254 D HA 0.017 4.646 4.640 -0.017 0.000 0.244 254 D C 1.496 177.819 176.300 0.040 0.000 1.251 254 D CA -0.363 53.643 54.000 0.009 0.000 0.961 254 D CB 0.421 41.223 40.800 0.004 0.000 1.116 254 D HN 0.584 nan 8.370 nan 0.000 0.484 255 I N -3.565 117.037 120.570 0.054 0.000 2.756 255 I HA 0.137 4.297 4.170 -0.017 0.000 0.262 255 I C 1.508 177.731 176.117 0.177 0.000 1.225 255 I CA 0.947 62.328 61.300 0.134 0.000 1.472 255 I CB -0.537 37.533 38.000 0.117 0.000 1.094 255 I HN 0.381 nan 8.210 nan 0.000 0.454 256 G N 0.932 109.774 108.800 0.070 0.000 3.284 256 G HA2 0.370 4.320 3.960 -0.017 0.000 0.236 256 G HA3 0.370 4.320 3.960 -0.017 0.000 0.236 256 G C 0.956 175.858 174.900 0.002 0.000 1.158 256 G CA -0.250 44.856 45.100 0.011 0.000 0.774 256 G HN 0.469 nan 8.290 nan 0.000 0.545 257 L N -1.570 119.684 121.223 0.051 0.000 4.560 257 L HA -0.172 4.157 4.340 -0.017 0.000 0.415 257 L C 1.619 178.481 176.870 -0.013 0.000 1.123 257 L CA -0.052 54.804 54.840 0.027 0.000 0.991 257 L CB -1.882 40.185 42.059 0.013 0.000 2.127 257 L HN 0.360 nan 8.230 nan 0.000 0.765 258 G N -0.019 108.773 108.800 -0.013 0.000 2.611 258 G HA2 0.451 4.400 3.960 -0.017 0.000 0.273 258 G HA3 0.451 4.400 3.960 -0.017 0.000 0.273 258 G C -2.381 172.510 174.900 -0.015 0.000 1.305 258 G CA -0.695 44.394 45.100 -0.020 0.000 1.010 258 G HN 0.008 nan 8.290 nan 0.000 0.509 259 P HA 0.107 nan 4.420 nan 0.000 0.265 259 P C -0.008 177.286 177.300 -0.010 0.000 1.193 259 P CA -0.276 62.816 63.100 -0.013 0.000 0.765 259 P CB 0.520 32.212 31.700 -0.013 0.000 0.823 260 M N 6.601 126.196 119.600 -0.010 0.000 2.303 260 M HA 0.151 4.620 4.480 -0.017 0.000 0.350 260 M C -2.073 174.222 176.300 -0.008 0.000 1.518 260 M CA -1.737 53.558 55.300 -0.009 0.000 1.070 260 M CB -0.634 31.960 32.600 -0.010 0.000 1.910 260 M HN 0.209 nan 8.290 nan 0.000 0.458 261 P HA 0.062 nan 4.420 nan 0.000 0.273 261 P C 0.566 177.862 177.300 -0.007 0.000 1.250 261 P CA -0.233 62.863 63.100 -0.007 0.000 0.793 261 P CB 0.618 32.314 31.700 -0.007 0.000 1.011 262 L N -0.538 120.681 121.223 -0.006 0.000 2.079 262 L HA -0.126 4.203 4.340 -0.017 0.000 0.210 262 L C 1.354 178.220 176.870 -0.006 0.000 1.081 262 L CA 1.450 56.286 54.840 -0.006 0.000 0.752 262 L CB -0.631 41.425 42.059 -0.004 0.000 0.896 262 L HN 0.601 nan 8.230 nan 0.000 0.433 263 N N -1.456 117.240 118.700 -0.007 0.000 3.278 263 N HA 0.548 5.277 4.740 -0.017 0.000 0.307 263 N C 0.017 175.521 175.510 -0.009 0.000 1.551 263 N CA 0.296 53.341 53.050 -0.008 0.000 0.794 263 N CB 1.347 39.830 38.487 -0.007 0.000 1.770 263 N HN 0.026 nan 8.380 nan 0.000 0.612 264 G N -0.378 108.415 108.800 -0.011 0.000 2.512 264 G HA2 -0.097 3.853 3.960 -0.017 0.000 0.210 264 G HA3 -0.097 3.853 3.960 -0.017 0.000 0.210 264 G C -1.263 173.628 174.900 -0.014 0.000 1.295 264 G CA -0.153 44.941 45.100 -0.011 0.000 0.934 264 G HN 0.791 nan 8.290 nan 0.000 0.554 265 S N 0.213 115.907 115.700 -0.011 0.000 2.562 265 S HA 0.754 5.214 4.470 -0.017 0.000 0.275 265 S C 0.716 175.306 174.600 -0.016 0.000 1.281 265 S CA 0.477 58.669 58.200 -0.015 0.000 1.045 265 S CB 1.290 64.486 63.200 -0.006 0.000 0.962 265 S HN 1.809 nan 8.310 nan 0.000 0.503 266 G N 1.025 109.806 108.800 -0.030 0.000 2.827 266 G HA2 0.726 4.676 3.960 -0.017 0.000 0.296 266 G HA3 0.726 4.676 3.960 -0.017 0.000 0.296 266 G C -1.612 173.242 174.900 -0.078 0.000 1.362 266 G CA -0.796 44.282 45.100 -0.037 0.000 0.809 266 G HN 0.528 nan 8.290 nan 0.000 0.522 267 R N -1.099 119.342 120.500 -0.099 0.000 2.564 267 R HA 0.634 4.963 4.340 -0.017 0.000 0.284 267 R C -1.849 174.380 176.300 -0.119 0.000 1.031 267 R CA -0.638 55.346 56.100 -0.194 0.000 0.904 267 R CB 1.733 31.795 30.300 -0.395 0.000 1.199 267 R HN 0.532 nan 8.270 nan 0.000 0.443 268 L N 5.133 126.293 121.223 -0.105 0.000 2.296 268 L HA 0.624 4.954 4.340 -0.017 0.000 0.286 268 L C -1.752 175.110 176.870 -0.013 0.000 1.023 268 L CA -0.383 54.435 54.840 -0.037 0.000 0.812 268 L CB 1.289 43.334 42.059 -0.024 0.000 1.223 268 L HN 0.618 nan 8.230 nan 0.000 0.421 269 L N 5.718 126.977 121.223 0.061 0.000 2.362 269 L HA 0.786 5.115 4.340 -0.017 0.000 0.271 269 L C -0.554 176.452 176.870 0.226 0.000 1.002 269 L CA -0.608 54.322 54.840 0.150 0.000 0.818 269 L CB 1.977 44.171 42.059 0.225 0.000 1.298 269 L HN 0.412 nan 8.230 nan 0.000 0.420 270 V N 1.401 121.394 119.914 0.132 0.000 2.876 270 V HA 0.982 5.091 4.120 -0.017 0.000 0.312 270 V C -1.226 174.687 176.094 -0.301 0.000 1.085 270 V CA -0.252 62.022 62.300 -0.043 0.000 0.945 270 V CB 2.049 33.849 31.823 -0.038 0.000 1.017 270 V HN 0.920 nan 8.190 nan 0.000 0.428 271 A N 4.264 126.682 122.820 -0.671 0.000 2.486 271 A HA 1.054 5.363 4.320 -0.017 0.000 0.300 271 A C -0.676 176.691 177.584 -0.361 0.000 1.048 271 A CA -0.024 51.671 52.037 -0.571 0.000 0.696 271 A CB 1.896 20.361 19.000 -0.892 0.000 1.278 271 A HN 2.209 nan 8.150 nan 0.000 0.405 272 A N 1.570 124.270 122.820 -0.200 0.000 2.594 272 A HA 0.828 5.138 4.320 -0.017 0.000 0.295 272 A C -0.830 176.705 177.584 -0.083 0.000 1.071 272 A CA -0.698 51.264 52.037 -0.125 0.000 0.685 272 A CB 1.298 20.242 19.000 -0.092 0.000 1.285 272 A HN 0.800 nan 8.150 nan 0.000 0.405 273 R N 0.266 120.729 120.500 -0.062 0.000 2.338 273 R HA 0.608 4.938 4.340 -0.017 0.000 0.317 273 R C -1.647 174.634 176.300 -0.032 0.000 0.968 273 R CA -0.561 55.512 56.100 -0.044 0.000 0.849 273 R CB 1.400 31.677 30.300 -0.039 0.000 1.128 273 R HN 0.444 nan 8.270 nan 0.000 0.448 274 L N 3.190 124.398 121.223 -0.025 0.000 2.324 274 L HA 0.368 4.697 4.340 -0.017 0.000 0.274 274 L C 0.988 177.851 176.870 -0.012 0.000 1.012 274 L CA 0.297 55.128 54.840 -0.016 0.000 0.859 274 L CB 1.381 43.434 42.059 -0.010 0.000 1.224 274 L HN 0.961 nan 8.230 nan 0.000 0.429 275 G N 2.514 111.306 108.800 -0.013 0.000 2.602 275 G HA2 -0.425 3.525 3.960 -0.017 0.000 0.310 275 G HA3 -0.425 3.525 3.960 -0.017 0.000 0.310 275 G C 0.850 175.737 174.900 -0.022 0.000 1.183 275 G CA 0.779 45.871 45.100 -0.013 0.000 0.979 275 G HN 0.661 nan 8.290 nan 0.000 0.545 276 T N -1.939 112.598 114.554 -0.028 0.000 3.086 276 T HA 0.437 4.777 4.350 -0.017 0.000 0.250 276 T C 0.892 175.556 174.700 -0.060 0.000 1.074 276 T CA 1.426 63.498 62.100 -0.047 0.000 0.988 276 T CB 0.183 69.015 68.868 -0.060 0.000 0.988 276 T HN 0.741 nan 8.240 nan 0.000 0.530 277 T N 2.824 117.353 114.554 -0.043 0.000 2.744 277 T HA 0.438 4.778 4.350 -0.017 0.000 0.291 277 T C -0.295 174.386 174.700 -0.031 0.000 0.957 277 T CA -0.605 61.472 62.100 -0.038 0.000 1.002 277 T CB 1.462 70.331 68.868 0.003 0.000 0.919 277 T HN 0.248 nan 8.240 nan 0.000 0.468 278 R N 3.627 124.106 120.500 -0.036 0.000 2.265 278 R HA 0.571 4.900 4.340 -0.017 0.000 0.319 278 R C -0.906 175.379 176.300 -0.024 0.000 1.006 278 R CA -0.501 55.577 56.100 -0.038 0.000 0.880 278 R CB 0.404 30.677 30.300 -0.044 0.000 1.077 278 R HN 0.576 nan 8.270 nan 0.000 0.454 279 L N 5.755 126.958 121.223 -0.034 0.000 2.342 279 L HA 0.590 4.920 4.340 -0.017 0.000 0.271 279 L C -0.685 176.163 176.870 -0.037 0.000 1.008 279 L CA -1.033 53.794 54.840 -0.020 0.000 0.818 279 L CB 1.778 43.825 42.059 -0.019 0.000 1.296 279 L HN 0.496 nan 8.230 nan 0.000 0.427 280 L N 1.002 122.222 121.223 -0.004 0.000 2.333 280 L HA 0.723 5.053 4.340 -0.017 0.000 0.263 280 L C -1.254 175.632 176.870 0.026 0.000 1.014 280 L CA -0.683 54.159 54.840 0.003 0.000 0.820 280 L CB 2.322 44.421 42.059 0.066 0.000 1.352 280 L HN 0.488 nan 8.230 nan 0.000 0.421 281 D N 0.269 120.689 120.400 0.032 0.000 2.622 281 D HA 0.490 5.120 4.640 -0.017 0.000 0.255 281 D C -1.874 174.458 176.300 0.053 0.000 1.246 281 D CA -0.278 53.747 54.000 0.043 0.000 0.795 281 D CB 2.775 43.586 40.800 0.018 0.000 1.369 281 D HN 0.748 nan 8.370 nan 0.000 0.425 282 N N 0.012 118.733 118.700 0.035 0.000 2.961 282 N HA 0.638 5.367 4.740 -0.017 0.000 0.245 282 N C -1.751 173.729 175.510 -0.051 0.000 1.404 282 N CA -0.767 52.277 53.050 -0.010 0.000 0.880 282 N CB 1.639 40.109 38.487 -0.028 0.000 1.461 282 N HN 0.407 nan 8.380 nan 0.000 0.510 283 I N -0.370 120.137 120.570 -0.105 0.000 2.841 283 I HA 0.688 4.847 4.170 -0.017 0.000 0.298 283 I C -0.925 175.104 176.117 -0.146 0.000 1.304 283 I CA -1.042 60.200 61.300 -0.096 0.000 1.019 283 I CB 2.036 40.009 38.000 -0.045 0.000 1.282 283 I HN 0.986 nan 8.210 nan 0.000 0.432 284 A N 7.243 129.987 122.820 -0.126 0.000 2.511 284 A HA 0.508 4.818 4.320 -0.017 0.000 0.242 284 A C -0.641 176.886 177.584 -0.095 0.000 1.069 284 A CA 0.280 52.249 52.037 -0.114 0.000 0.763 284 A CB -0.026 18.932 19.000 -0.069 0.000 1.001 284 A HN 0.473 nan 8.150 nan 0.000 0.498 285 I N 1.756 122.274 120.570 -0.087 0.000 2.647 285 I HA 0.379 4.538 4.170 -0.017 0.000 0.295 285 I C -0.629 175.451 176.117 -0.061 0.000 1.078 285 I CA -0.530 60.724 61.300 -0.076 0.000 1.048 285 I CB 2.023 39.986 38.000 -0.063 0.000 1.239 285 I HN 0.593 nan 8.210 nan 0.000 0.421 286 E N 5.459 125.622 120.200 -0.062 0.000 2.145 286 E HA 0.391 4.730 4.350 -0.017 0.000 0.262 286 E C -0.595 175.982 176.600 -0.038 0.000 0.883 286 E CA -0.789 55.584 56.400 -0.045 0.000 0.748 286 E CB 2.425 32.097 29.700 -0.046 0.000 1.140 286 E HN 0.260 nan 8.360 nan 0.000 0.417 287 I N 2.311 122.864 120.570 -0.028 0.000 2.379 287 I HA 0.290 4.449 4.170 -0.017 0.000 0.290 287 I C 1.211 177.318 176.117 -0.016 0.000 1.063 287 I CA 0.839 62.126 61.300 -0.021 0.000 1.351 287 I CB -0.155 37.835 38.000 -0.017 0.000 1.410 287 I HN 0.668 nan 8.210 nan 0.000 0.505 288 G N 0.000 108.791 108.800 -0.014 0.000 5.446 288 G HA2 0.000 3.950 3.960 -0.017 0.000 0.244 288 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925