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 1x7g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATQDSEVAL VTGATSGIGL EIARRLGKEG LRVFVCARGE EGLRTTLKEL DATA SEQUENCE REAGVEADGR TCDVRSVPEI EALVAAVVER YGPVDVLVNN AGRPGGGATA DATA SEQUENCE ELADELWLDV VETNLTGVFR VTKQVLKAGG MLERGTGRIV NIASTGGKQG DATA SEQUENCE VVHAAPYSAS KHGVVGFTKA LGLELARTGI TVNAVCPGFV ETPMAASVRE DATA SEQUENCE XXXXXXXXXX XXXFDRITAR VPIGRYVQPS EVAEMVAYLI GPGAAAVTAQ DATA SEQUENCE ALNVCGGLGN Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 A N 1.381 124.194 122.820 -0.011 0.000 2.498 2 A HA 0.548 4.868 4.320 0.001 0.000 0.239 2 A C 0.235 177.815 177.584 -0.008 0.000 1.068 2 A CA 1.015 53.040 52.037 -0.020 0.000 0.766 2 A CB 0.392 19.372 19.000 -0.032 0.000 1.003 2 A HN 0.285 nan 8.150 nan 0.000 0.497 3 T N -0.091 114.457 114.554 -0.010 0.000 2.778 3 T HA 0.344 4.694 4.350 0.001 0.000 0.293 3 T C 0.515 175.219 174.700 0.008 0.000 1.144 3 T CA -0.408 61.695 62.100 0.004 0.000 1.010 3 T CB 1.152 70.021 68.868 0.003 0.000 1.325 3 T HN 0.628 nan 8.240 nan 0.000 0.515 4 Q N 0.128 119.941 119.800 0.023 0.000 2.515 4 Q HA 0.035 4.375 4.340 0.001 0.000 0.212 4 Q C 0.150 176.160 176.000 0.017 0.000 0.970 4 Q CA 0.658 56.482 55.803 0.034 0.000 0.941 4 Q CB 0.162 28.925 28.738 0.043 0.000 0.998 4 Q HN 0.437 nan 8.270 nan 0.000 0.518 5 D N -0.328 120.074 120.400 0.004 0.000 2.349 5 D HA 0.072 4.713 4.640 0.001 0.000 0.214 5 D C -0.122 176.169 176.300 -0.014 0.000 1.063 5 D CA 0.207 54.206 54.000 -0.002 0.000 0.847 5 D CB 0.486 41.284 40.800 -0.003 0.000 0.933 5 D HN -0.058 nan 8.370 nan 0.000 0.513 6 S N 0.792 116.477 115.700 -0.024 0.000 2.580 6 S HA 0.129 4.599 4.470 0.001 0.000 0.274 6 S C 0.465 175.033 174.600 -0.054 0.000 1.329 6 S CA -0.473 57.701 58.200 -0.043 0.000 1.036 6 S CB 1.397 64.560 63.200 -0.062 0.000 0.919 6 S HN 0.074 nan 8.310 nan 0.000 0.515 7 E N 1.038 121.206 120.200 -0.054 0.000 2.398 7 E HA 0.231 4.581 4.350 0.001 0.000 0.263 7 E C -0.181 176.369 176.600 -0.082 0.000 1.046 7 E CA -0.310 56.058 56.400 -0.053 0.000 0.908 7 E CB 0.699 30.373 29.700 -0.043 0.000 0.963 7 E HN 0.423 nan 8.360 nan 0.000 0.431 8 V N -0.278 119.597 119.914 -0.066 0.000 2.513 8 V HA 0.808 4.929 4.120 0.001 0.000 0.299 8 V C -0.586 175.490 176.094 -0.030 0.000 1.035 8 V CA -0.568 61.683 62.300 -0.083 0.000 0.889 8 V CB 1.401 33.206 31.823 -0.030 0.000 0.988 8 V HN 0.668 nan 8.190 nan 0.000 0.440 9 A N 5.562 128.371 122.820 -0.018 0.000 2.365 9 A HA 0.875 5.195 4.320 0.001 0.000 0.318 9 A C -1.091 176.543 177.584 0.084 0.000 1.091 9 A CA -0.715 51.334 52.037 0.020 0.000 0.763 9 A CB 1.606 20.608 19.000 0.003 0.000 1.248 9 A HN 1.540 nan 8.150 nan 0.000 0.442 10 L N 2.990 124.260 121.223 0.080 0.000 2.305 10 L HA 0.724 5.064 4.340 0.001 0.000 0.284 10 L C -1.208 175.714 176.870 0.086 0.000 1.013 10 L CA -0.292 54.619 54.840 0.119 0.000 0.819 10 L CB 1.719 43.825 42.059 0.078 0.000 1.227 10 L HN 0.386 nan 8.230 nan 0.000 0.417 11 V N 3.822 123.796 119.914 0.100 0.000 2.409 11 V HA 0.470 4.591 4.120 0.001 0.000 0.290 11 V C 0.210 176.342 176.094 0.065 0.000 1.017 11 V CA -0.399 61.940 62.300 0.064 0.000 0.841 11 V CB 1.670 33.522 31.823 0.048 0.000 1.003 11 V HN 0.879 nan 8.190 nan 0.000 0.426 12 T N 0.750 115.334 114.554 0.050 0.000 2.909 12 T HA 0.551 4.902 4.350 0.001 0.000 0.289 12 T C 0.992 175.710 174.700 0.030 0.000 1.005 12 T CA 0.351 62.477 62.100 0.043 0.000 1.084 12 T CB 1.403 70.289 68.868 0.030 0.000 0.975 12 T HN 1.969 nan 8.240 nan 0.000 0.509 13 G N 1.126 109.941 108.800 0.026 0.000 2.338 13 G HA2 0.029 3.990 3.960 0.001 0.000 0.296 13 G HA3 0.029 3.990 3.960 0.001 0.000 0.296 13 G C 0.463 175.373 174.900 0.017 0.000 1.040 13 G CA -0.081 45.030 45.100 0.019 0.000 1.004 13 G HN 1.606 nan 8.290 nan 0.000 0.509 14 A N -0.100 122.729 122.820 0.015 0.000 2.684 14 A HA 0.629 4.949 4.320 0.001 0.000 0.288 14 A C 1.754 179.338 177.584 0.000 0.000 1.337 14 A CA 1.231 53.274 52.037 0.010 0.000 0.946 14 A CB -0.038 18.970 19.000 0.013 0.000 1.093 14 A HN 1.281 nan 8.150 nan 0.000 0.543 15 T N -2.658 111.896 114.554 -0.001 0.000 3.069 15 T HA 0.384 4.735 4.350 0.001 0.000 0.252 15 T C 0.483 175.180 174.700 -0.004 0.000 1.053 15 T CA 0.482 62.578 62.100 -0.006 0.000 0.964 15 T CB -0.452 68.412 68.868 -0.008 0.000 1.005 15 T HN 1.033 nan 8.240 nan 0.000 0.532 16 S N -1.269 114.430 115.700 -0.001 0.000 2.627 16 S HA 0.616 5.086 4.470 0.001 0.000 0.268 16 S C 0.576 175.177 174.600 0.002 0.000 1.130 16 S CA -0.114 58.085 58.200 -0.002 0.000 0.819 16 S CB 0.972 64.170 63.200 -0.003 0.000 1.100 16 S HN 1.306 nan 8.310 nan 0.000 0.465 17 G N 1.737 110.537 108.800 -0.001 0.000 2.634 17 G HA2 -0.313 3.647 3.960 0.001 0.000 0.309 17 G HA3 -0.313 3.647 3.960 0.001 0.000 0.309 17 G C 0.865 175.770 174.900 0.008 0.000 1.265 17 G CA 0.679 45.780 45.100 0.002 0.000 0.998 17 G HN 1.388 nan 8.290 nan 0.000 0.551 18 I N 1.537 122.116 120.570 0.014 0.000 2.127 18 I HA -0.122 4.048 4.170 0.001 0.000 0.241 18 I C 3.179 179.306 176.117 0.016 0.000 1.075 18 I CA 2.058 63.370 61.300 0.019 0.000 1.334 18 I CB -0.866 37.148 38.000 0.024 0.000 1.040 18 I HN 0.640 nan 8.210 nan 0.000 0.405 19 G N 0.979 109.789 108.800 0.016 0.000 2.440 19 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 19 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 19 G C 1.648 176.555 174.900 0.012 0.000 1.154 19 G CA 0.874 45.983 45.100 0.016 0.000 0.767 19 G HN 0.275 nan 8.290 nan 0.000 0.552 20 L N 0.589 121.817 121.223 0.008 0.000 2.017 20 L HA 0.061 4.402 4.340 0.001 0.000 0.208 20 L C 2.524 179.397 176.870 0.005 0.000 1.073 20 L CA 2.453 57.295 54.840 0.003 0.000 0.745 20 L CB -0.652 41.407 42.059 -0.000 0.000 0.894 20 L HN 0.224 nan 8.230 nan 0.000 0.432 21 E N -0.262 119.942 120.200 0.007 0.000 2.204 21 E HA -0.172 4.179 4.350 0.001 0.000 0.195 21 E C 2.090 178.697 176.600 0.011 0.000 0.990 21 E CA 1.407 57.812 56.400 0.009 0.000 0.821 21 E CB -0.309 29.397 29.700 0.011 0.000 0.750 21 E HN 0.650 nan 8.360 nan 0.000 0.477 22 I N -0.351 120.227 120.570 0.013 0.000 2.286 22 I HA -0.192 3.979 4.170 0.001 0.000 0.245 22 I C 2.228 178.352 176.117 0.011 0.000 1.104 22 I CA 0.877 62.186 61.300 0.014 0.000 1.397 22 I CB -0.295 37.715 38.000 0.017 0.000 1.072 22 I HN 0.139 nan 8.210 nan 0.000 0.417 23 A N 0.942 123.768 122.820 0.010 0.000 1.933 23 A HA -0.197 4.123 4.320 0.001 0.000 0.218 23 A C 2.370 179.955 177.584 0.001 0.000 1.175 23 A CA 1.440 53.481 52.037 0.007 0.000 0.628 23 A CB -0.518 18.486 19.000 0.006 0.000 0.814 23 A HN 0.307 nan 8.150 nan 0.000 0.444 24 R N -1.262 119.238 120.500 0.001 0.000 2.066 24 R HA -0.108 4.233 4.340 0.001 0.000 0.232 24 R C 2.471 178.771 176.300 0.000 0.000 1.131 24 R CA 1.541 57.641 56.100 -0.001 0.000 0.955 24 R CB -0.273 30.028 30.300 0.001 0.000 0.851 24 R HN 0.423 nan 8.270 nan 0.000 0.432 25 R N 1.266 121.769 120.500 0.004 0.000 2.073 25 R HA -0.049 4.291 4.340 0.001 0.000 0.234 25 R C 2.023 178.324 176.300 0.002 0.000 1.134 25 R CA 1.453 57.557 56.100 0.006 0.000 0.952 25 R CB -0.574 29.733 30.300 0.012 0.000 0.850 25 R HN 0.191 nan 8.270 nan 0.000 0.433 26 L N -0.904 120.318 121.223 -0.001 0.000 2.141 26 L HA 0.037 4.378 4.340 0.001 0.000 0.209 26 L C 2.329 179.188 176.870 -0.018 0.000 1.094 26 L CA 1.230 56.065 54.840 -0.008 0.000 0.763 26 L CB -0.773 41.281 42.059 -0.008 0.000 0.908 26 L HN 0.457 nan 8.230 nan 0.000 0.437 27 G N 0.270 109.061 108.800 -0.016 0.000 2.402 27 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 27 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 27 G C 1.627 176.516 174.900 -0.020 0.000 1.162 27 G CA 0.319 45.405 45.100 -0.023 0.000 0.777 27 G HN 0.302 nan 8.290 nan 0.000 0.539 28 K N 0.297 120.690 120.400 -0.011 0.000 2.504 28 K HA 0.041 4.361 4.320 0.001 0.000 0.195 28 K C 1.760 178.354 176.600 -0.008 0.000 1.036 28 K CA 0.471 56.753 56.287 -0.008 0.000 0.984 28 K CB 0.190 32.689 32.500 -0.003 0.000 0.788 28 K HN 0.175 nan 8.250 nan 0.000 0.488 29 E N -0.409 119.785 120.200 -0.011 0.000 2.474 29 E HA 0.016 4.367 4.350 0.001 0.000 0.194 29 E C 0.968 177.557 176.600 -0.018 0.000 1.041 29 E CA 0.436 56.829 56.400 -0.011 0.000 0.874 29 E CB 0.908 30.602 29.700 -0.010 0.000 0.914 29 E HN 0.462 nan 8.360 nan 0.000 0.498 30 G N 0.941 109.725 108.800 -0.025 0.000 2.148 30 G HA2 -0.223 3.737 3.960 0.001 0.000 0.203 30 G HA3 -0.223 3.737 3.960 0.001 0.000 0.203 30 G C -0.063 174.806 174.900 -0.053 0.000 0.993 30 G CA -0.114 44.966 45.100 -0.033 0.000 0.661 30 G HN 0.104 nan 8.290 nan 0.000 0.518 31 L N 0.737 121.925 121.223 -0.059 0.000 2.357 31 L HA 0.623 4.964 4.340 0.001 0.000 0.273 31 L C 1.135 177.924 176.870 -0.135 0.000 1.080 31 L CA -0.585 54.203 54.840 -0.087 0.000 0.803 31 L CB 0.919 42.939 42.059 -0.065 0.000 1.174 31 L HN 0.146 nan 8.230 nan 0.000 0.443 32 R N 1.791 122.149 120.500 -0.236 0.000 2.234 32 R HA 0.471 4.811 4.340 0.001 0.000 0.324 32 R C -0.825 175.271 176.300 -0.340 0.000 1.054 32 R CA -0.527 55.303 56.100 -0.450 0.000 0.912 32 R CB 0.932 30.684 30.300 -0.913 0.000 1.030 32 R HN 0.508 nan 8.270 nan 0.000 0.455 33 V N 1.151 120.969 119.914 -0.160 0.000 2.513 33 V HA 0.564 4.684 4.120 0.001 0.000 0.299 33 V C -0.831 175.384 176.094 0.203 0.000 1.035 33 V CA -0.870 61.443 62.300 0.021 0.000 0.889 33 V CB 1.407 33.238 31.823 0.014 0.000 0.988 33 V HN 0.606 nan 8.190 nan 0.000 0.440 34 F N 5.667 125.695 119.950 0.130 0.000 2.426 34 F HA 0.754 5.282 4.527 0.001 0.000 0.348 34 F C 0.070 175.917 175.800 0.078 0.000 1.124 34 F CA -0.478 57.621 58.000 0.165 0.000 1.008 34 F CB 1.840 40.953 39.000 0.188 0.000 1.139 34 F HN 0.768 nan 8.300 nan 0.000 0.452 35 V N 3.239 123.120 119.914 -0.054 0.000 2.975 35 V HA 0.841 4.961 4.120 0.001 0.000 0.318 35 V C -0.461 175.640 176.094 0.011 0.000 1.077 35 V CA -0.956 61.350 62.300 0.009 0.000 1.000 35 V CB 1.176 32.977 31.823 -0.036 0.000 1.066 35 V HN 1.058 nan 8.190 nan 0.000 0.452 36 C N 1.195 120.523 119.300 0.046 0.000 3.241 36 C HA 1.075 5.536 4.460 0.001 0.000 0.312 36 C C -0.251 174.755 174.990 0.027 0.000 1.350 36 C CA 0.237 59.285 59.018 0.050 0.000 1.415 36 C CB 0.852 28.653 27.740 0.102 0.000 1.770 36 C HN 2.767 nan 8.230 nan 0.000 0.466 37 A N 1.699 124.532 122.820 0.022 0.000 2.489 37 A HA 0.683 5.004 4.320 0.001 0.000 0.293 37 A C 0.162 177.753 177.584 0.012 0.000 1.004 37 A CA -0.009 52.036 52.037 0.014 0.000 0.626 37 A CB 0.267 19.270 19.000 0.005 0.000 1.345 37 A HN 1.403 nan 8.150 nan 0.000 0.447 38 R N 0.465 120.971 120.500 0.010 0.000 2.140 38 R HA 0.203 4.544 4.340 0.001 0.000 0.213 38 R C 0.960 177.263 176.300 0.005 0.000 1.059 38 R CA 0.810 56.916 56.100 0.009 0.000 1.000 38 R CB -0.148 30.158 30.300 0.009 0.000 0.910 38 R HN 1.104 nan 8.270 nan 0.000 0.455 39 G N 2.116 110.918 108.800 0.003 0.000 2.367 39 G HA2 -0.039 3.921 3.960 0.001 0.000 0.280 39 G HA3 -0.039 3.921 3.960 0.001 0.000 0.280 39 G C 0.311 175.209 174.900 -0.004 0.000 1.175 39 G CA -0.386 44.714 45.100 -0.000 0.000 1.001 39 G HN 0.421 nan 8.290 nan 0.000 0.437 40 E N 1.820 122.018 120.200 -0.004 0.000 2.118 40 E HA -0.209 4.141 4.350 0.001 0.000 0.195 40 E C 1.886 178.479 176.600 -0.011 0.000 0.992 40 E CA 1.419 57.815 56.400 -0.007 0.000 0.804 40 E CB 0.144 29.841 29.700 -0.005 0.000 0.741 40 E HN 0.584 nan 8.360 nan 0.000 0.458 41 E N -0.377 119.818 120.200 -0.008 0.000 2.072 41 E HA -0.066 4.284 4.350 0.001 0.000 0.191 41 E C 1.848 178.441 176.600 -0.012 0.000 0.985 41 E CA 1.366 57.761 56.400 -0.010 0.000 0.801 41 E CB -0.581 29.115 29.700 -0.007 0.000 0.750 41 E HN 0.374 nan 8.360 nan 0.000 0.452 42 G N 0.611 109.405 108.800 -0.010 0.000 2.422 42 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 42 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 42 G C 1.519 176.409 174.900 -0.017 0.000 1.146 42 G CA 0.898 45.991 45.100 -0.012 0.000 0.769 42 G HN 0.323 nan 8.290 nan 0.000 0.547 43 L N 0.670 121.880 121.223 -0.021 0.000 1.989 43 L HA 0.007 4.348 4.340 0.001 0.000 0.211 43 L C 2.900 179.747 176.870 -0.039 0.000 1.071 43 L CA 1.887 56.707 54.840 -0.033 0.000 0.749 43 L CB -0.562 41.475 42.059 -0.036 0.000 0.890 43 L HN 0.145 nan 8.230 nan 0.000 0.431 44 R N -0.787 119.694 120.500 -0.032 0.000 2.105 44 R HA -0.152 4.188 4.340 0.001 0.000 0.239 44 R C 2.234 178.518 176.300 -0.026 0.000 1.135 44 R CA 1.966 58.048 56.100 -0.031 0.000 0.967 44 R CB -1.000 29.286 30.300 -0.023 0.000 0.861 44 R HN 0.706 nan 8.270 nan 0.000 0.442 45 T N -1.801 112.741 114.554 -0.021 0.000 2.857 45 T HA -0.113 4.238 4.350 0.001 0.000 0.266 45 T C 2.100 176.788 174.700 -0.019 0.000 1.048 45 T CA 1.493 63.582 62.100 -0.018 0.000 1.139 45 T CB -0.480 68.379 68.868 -0.014 0.000 0.874 45 T HN 0.383 nan 8.240 nan 0.000 0.455 46 T N 0.197 114.737 114.554 -0.022 0.000 2.904 46 T HA 0.089 4.439 4.350 0.001 0.000 0.267 46 T C 1.877 176.560 174.700 -0.029 0.000 1.059 46 T CA 0.470 62.556 62.100 -0.023 0.000 1.137 46 T CB -0.651 68.203 68.868 -0.022 0.000 0.879 46 T HN 0.175 nan 8.240 nan 0.000 0.467 47 L N 1.343 122.543 121.223 -0.038 0.000 2.131 47 L HA 0.184 4.525 4.340 0.001 0.000 0.210 47 L C 2.614 179.466 176.870 -0.030 0.000 1.092 47 L CA 1.555 56.367 54.840 -0.046 0.000 0.759 47 L CB -0.772 41.250 42.059 -0.062 0.000 0.903 47 L HN 0.315 nan 8.230 nan 0.000 0.435 48 K N -0.649 119.737 120.400 -0.024 0.000 2.076 48 K HA -0.197 4.124 4.320 0.001 0.000 0.204 48 K C 2.071 178.663 176.600 -0.013 0.000 1.051 48 K CA 1.242 57.519 56.287 -0.017 0.000 0.949 48 K CB 0.022 32.513 32.500 -0.015 0.000 0.726 48 K HN 0.363 nan 8.250 nan 0.000 0.443 49 E N 0.289 120.481 120.200 -0.014 0.000 2.077 49 E HA -0.198 4.153 4.350 0.001 0.000 0.193 49 E C 1.849 178.443 176.600 -0.009 0.000 0.989 49 E CA 0.877 57.271 56.400 -0.010 0.000 0.800 49 E CB 0.084 29.777 29.700 -0.010 0.000 0.746 49 E HN 0.144 nan 8.360 nan 0.000 0.452 50 L N 1.143 122.359 121.223 -0.012 0.000 2.046 50 L HA -0.126 4.215 4.340 0.001 0.000 0.208 50 L C 2.588 179.454 176.870 -0.006 0.000 1.077 50 L CA 1.673 56.508 54.840 -0.010 0.000 0.747 50 L CB -0.894 41.157 42.059 -0.014 0.000 0.896 50 L HN 0.128 nan 8.230 nan 0.000 0.432 51 R N -0.040 120.456 120.500 -0.006 0.000 2.081 51 R HA -0.167 4.173 4.340 0.001 0.000 0.235 51 R C 2.022 178.321 176.300 -0.002 0.000 1.131 51 R CA 1.531 57.630 56.100 -0.002 0.000 0.960 51 R CB -0.063 30.235 30.300 -0.003 0.000 0.856 51 R HN 0.457 nan 8.270 nan 0.000 0.436 52 E N -0.556 119.641 120.200 -0.004 0.000 2.347 52 E HA -0.106 4.245 4.350 0.001 0.000 0.196 52 E C 1.394 177.993 176.600 -0.002 0.000 1.008 52 E CA 0.747 57.145 56.400 -0.003 0.000 0.852 52 E CB 0.137 29.834 29.700 -0.004 0.000 0.783 52 E HN 0.414 nan 8.360 nan 0.000 0.505 53 A N 0.394 123.213 122.820 -0.003 0.000 2.251 53 A HA 0.283 4.604 4.320 0.001 0.000 0.209 53 A C 1.632 179.214 177.584 -0.002 0.000 1.187 53 A CA 0.668 52.703 52.037 -0.003 0.000 0.823 53 A CB -0.106 18.892 19.000 -0.003 0.000 0.846 53 A HN 0.287 nan 8.150 nan 0.000 0.486 54 G N -0.879 107.920 108.800 -0.002 0.000 2.132 54 G HA2 -0.059 3.901 3.960 0.001 0.000 0.228 54 G HA3 -0.059 3.901 3.960 0.001 0.000 0.228 54 G C 0.239 175.138 174.900 -0.003 0.000 1.000 54 G CA 0.450 45.550 45.100 -0.001 0.000 0.693 54 G HN 1.794 nan 8.290 nan 0.000 0.515 55 V N -2.479 117.433 119.914 -0.003 0.000 2.547 55 V HA 0.885 5.006 4.120 0.001 0.000 0.299 55 V C 0.082 176.177 176.094 0.002 0.000 1.040 55 V CA -1.294 61.002 62.300 -0.007 0.000 0.913 55 V CB 2.129 33.946 31.823 -0.010 0.000 0.992 55 V HN 0.244 nan 8.190 nan 0.000 0.449 56 E N 2.928 123.125 120.200 -0.004 0.000 2.052 56 E HA 0.693 5.044 4.350 0.001 0.000 0.283 56 E C -0.107 176.520 176.600 0.047 0.000 1.071 56 E CA 0.508 56.925 56.400 0.027 0.000 0.851 56 E CB 0.597 30.299 29.700 0.004 0.000 1.066 56 E HN 1.241 nan 8.360 nan 0.000 0.396 57 A N 3.964 126.842 122.820 0.096 0.000 2.527 57 A HA 0.771 5.092 4.320 0.001 0.000 0.293 57 A C -1.152 176.488 177.584 0.093 0.000 1.117 57 A CA -0.721 51.380 52.037 0.107 0.000 0.723 57 A CB 1.780 20.789 19.000 0.014 0.000 1.313 57 A HN 0.561 nan 8.150 nan 0.000 0.411 58 D N -1.654 118.728 120.400 -0.030 0.000 2.599 58 D HA 0.697 5.337 4.640 0.001 0.000 0.252 58 D C -0.368 175.461 176.300 -0.785 0.000 1.232 58 D CA 0.699 54.513 54.000 -0.310 0.000 0.819 58 D CB 2.224 42.858 40.800 -0.277 0.000 1.401 58 D HN 1.117 nan 8.370 nan 0.000 0.429 59 G N 0.129 108.416 108.800 -0.855 0.000 2.649 59 G HA2 0.689 4.650 3.960 0.001 0.000 0.290 59 G HA3 0.689 4.650 3.960 0.001 0.000 0.290 59 G C -1.599 173.031 174.900 -0.451 0.000 1.426 59 G CA -0.665 43.943 45.100 -0.820 0.000 0.794 59 G HN 0.485 nan 8.290 nan 0.000 0.483 60 R N -0.705 119.701 120.500 -0.158 0.000 2.664 60 R HA 0.555 4.896 4.340 0.001 0.000 0.266 60 R C -0.347 175.976 176.300 0.038 0.000 1.046 60 R CA -0.353 55.763 56.100 0.027 0.000 0.885 60 R CB 1.601 32.034 30.300 0.221 0.000 1.254 60 R HN 0.901 nan 8.270 nan 0.000 0.465 61 T N -0.807 113.764 114.554 0.029 0.000 2.899 61 T HA 0.497 4.847 4.350 0.001 0.000 0.295 61 T C -0.036 174.688 174.700 0.040 0.000 1.033 61 T CA -0.456 61.658 62.100 0.024 0.000 1.084 61 T CB 1.055 69.931 68.868 0.013 0.000 0.979 61 T HN 0.610 nan 8.240 nan 0.000 0.532 62 C N 2.636 121.956 119.300 0.033 0.000 3.146 62 C HA 0.442 4.903 4.460 0.001 0.000 0.405 62 C C -1.720 173.283 174.990 0.021 0.000 1.012 62 C CA -0.788 58.249 59.018 0.032 0.000 1.217 62 C CB 0.976 28.744 27.740 0.048 0.000 1.599 62 C HN 1.077 nan 8.230 nan 0.000 0.567 63 D N 3.505 123.914 120.400 0.014 0.000 2.317 63 D HA 0.209 4.850 4.640 0.001 0.000 0.234 63 D C 0.751 177.054 176.300 0.005 0.000 1.112 63 D CA 0.080 54.086 54.000 0.009 0.000 0.840 63 D CB 2.039 42.844 40.800 0.008 0.000 1.078 63 D HN 0.477 nan 8.370 nan 0.000 0.486 64 V N 5.079 124.995 119.914 0.002 0.000 3.383 64 V HA -0.067 4.054 4.120 0.001 0.000 0.272 64 V C 1.794 177.882 176.094 -0.009 0.000 1.181 64 V CA 1.317 63.613 62.300 -0.006 0.000 1.171 64 V CB -0.475 31.343 31.823 -0.008 0.000 0.800 64 V HN 0.450 nan 8.190 nan 0.000 0.515 65 R N -0.462 120.037 120.500 -0.003 0.000 2.317 65 R HA 0.193 4.534 4.340 0.001 0.000 0.208 65 R C 0.684 176.986 176.300 0.003 0.000 0.914 65 R CA 0.274 56.374 56.100 0.000 0.000 1.060 65 R CB 0.356 30.658 30.300 0.004 0.000 1.015 65 R HN 0.384 nan 8.270 nan 0.000 0.498 66 S N -0.210 115.491 115.700 0.000 0.000 2.498 66 S HA 0.198 4.669 4.470 0.001 0.000 0.317 66 S C 1.171 175.767 174.600 -0.006 0.000 1.090 66 S CA -0.755 57.445 58.200 0.001 0.000 1.089 66 S CB 1.617 64.819 63.200 0.003 0.000 0.997 66 S HN -0.079 nan 8.310 nan 0.000 0.470 67 V N 7.171 127.082 119.914 -0.005 0.000 2.295 67 V HA -0.045 4.076 4.120 0.001 0.000 0.246 67 V C -0.530 175.553 176.094 -0.018 0.000 1.049 67 V CA 1.820 64.111 62.300 -0.015 0.000 1.024 67 V CB -1.341 30.478 31.823 -0.006 0.000 0.648 67 V HN 0.756 nan 8.190 nan 0.000 0.447 68 P HA -0.173 nan 4.420 nan 0.000 0.217 68 P C 1.432 178.726 177.300 -0.010 0.000 1.150 68 P CA 1.482 64.576 63.100 -0.010 0.000 0.832 68 P CB 0.039 31.736 31.700 -0.004 0.000 0.787 69 E N -0.241 119.956 120.200 -0.005 0.000 2.106 69 E HA -0.088 4.263 4.350 0.001 0.000 0.192 69 E C 2.263 178.860 176.600 -0.005 0.000 0.984 69 E CA 0.789 57.189 56.400 -0.000 0.000 0.806 69 E CB -0.411 29.292 29.700 0.005 0.000 0.750 69 E HN 0.293 nan 8.360 nan 0.000 0.458 70 I N 1.098 121.658 120.570 -0.016 0.000 2.315 70 I HA -0.243 3.928 4.170 0.001 0.000 0.248 70 I C 2.615 178.709 176.117 -0.038 0.000 1.117 70 I CA 1.065 62.348 61.300 -0.027 0.000 1.404 70 I CB -0.199 37.774 38.000 -0.045 0.000 1.071 70 I HN 0.124 nan 8.210 nan 0.000 0.419 71 E N 1.437 121.615 120.200 -0.038 0.000 2.106 71 E HA -0.220 4.130 4.350 0.001 0.000 0.192 71 E C 2.251 178.826 176.600 -0.041 0.000 0.984 71 E CA 1.258 57.632 56.400 -0.043 0.000 0.806 71 E CB 0.017 29.696 29.700 -0.035 0.000 0.750 71 E HN 0.478 nan 8.360 nan 0.000 0.458 72 A N 0.842 123.645 122.820 -0.028 0.000 1.968 72 A HA -0.096 4.225 4.320 0.001 0.000 0.217 72 A C 2.083 179.648 177.584 -0.031 0.000 1.169 72 A CA 1.011 53.034 52.037 -0.024 0.000 0.638 72 A CB -0.511 18.485 19.000 -0.006 0.000 0.812 72 A HN 0.387 nan 8.150 nan 0.000 0.446 73 L N -0.010 121.200 121.223 -0.021 0.000 2.005 73 L HA -0.094 4.246 4.340 0.001 0.000 0.207 73 L C 2.320 179.110 176.870 -0.132 0.000 1.072 73 L CA 2.076 56.904 54.840 -0.019 0.000 0.744 73 L CB -0.611 41.464 42.059 0.025 0.000 0.895 73 L HN 0.125 nan 8.230 nan 0.000 0.433 74 V N 0.426 120.274 119.914 -0.110 0.000 2.343 74 V HA -0.286 3.834 4.120 0.001 0.000 0.247 74 V C 2.842 178.837 176.094 -0.166 0.000 1.051 74 V CA 1.664 63.880 62.300 -0.141 0.000 1.036 74 V CB -1.488 30.279 31.823 -0.093 0.000 0.654 74 V HN 0.633 nan 8.190 nan 0.000 0.451 75 A N -0.082 122.663 122.820 -0.125 0.000 1.933 75 A HA -0.073 4.248 4.320 0.001 0.000 0.218 75 A C 2.414 179.904 177.584 -0.157 0.000 1.175 75 A CA 1.940 53.909 52.037 -0.114 0.000 0.628 75 A CB -0.663 18.293 19.000 -0.074 0.000 0.814 75 A HN 0.565 nan 8.150 nan 0.000 0.444 76 A N 0.027 122.730 122.820 -0.196 0.000 1.898 76 A HA -0.004 4.317 4.320 0.001 0.000 0.216 76 A C 2.345 179.635 177.584 -0.491 0.000 1.181 76 A CA 2.092 53.987 52.037 -0.237 0.000 0.620 76 A CB -1.239 17.692 19.000 -0.114 0.000 0.819 76 A HN 1.190 nan 8.150 nan 0.000 0.442 77 V N -2.380 117.057 119.914 -0.795 0.000 2.515 77 V HA -0.136 3.985 4.120 0.001 0.000 0.250 77 V C 2.071 177.974 176.094 -0.319 0.000 1.058 77 V CA 2.219 64.002 62.300 -0.860 0.000 1.064 77 V CB -1.058 30.335 31.823 -0.716 0.000 0.675 77 V HN 0.182 nan 8.190 nan 0.000 0.461 78 V N 0.750 120.530 119.914 -0.224 0.000 2.667 78 V HA -0.125 3.996 4.120 0.001 0.000 0.252 78 V C 2.675 178.715 176.094 -0.090 0.000 1.065 78 V CA 2.131 64.365 62.300 -0.111 0.000 1.083 78 V CB -0.612 31.157 31.823 -0.089 0.000 0.692 78 V HN 0.636 nan 8.190 nan 0.000 0.468 79 E N 0.041 120.169 120.200 -0.121 0.000 2.051 79 E HA -0.191 4.160 4.350 0.001 0.000 0.189 79 E C 2.364 178.906 176.600 -0.096 0.000 0.979 79 E CA 0.969 57.316 56.400 -0.087 0.000 0.803 79 E CB -0.115 29.537 29.700 -0.081 0.000 0.761 79 E HN 0.324 nan 8.360 nan 0.000 0.451 80 R N -0.024 120.380 120.500 -0.161 0.000 2.062 80 R HA -0.119 4.222 4.340 0.001 0.000 0.231 80 R C 1.315 177.454 176.300 -0.268 0.000 1.136 80 R CA 1.699 57.642 56.100 -0.261 0.000 0.948 80 R CB -0.168 29.913 30.300 -0.365 0.000 0.845 80 R HN 0.192 nan 8.270 nan 0.000 0.430 81 Y N -1.993 118.315 120.300 0.012 0.000 2.589 81 Y HA 0.498 5.048 4.550 0.001 0.000 0.271 81 Y C 1.003 176.896 175.900 -0.011 0.000 1.107 81 Y CA 0.354 58.464 58.100 0.017 0.000 1.273 81 Y CB 0.651 39.137 38.460 0.043 0.000 1.266 81 Y HN 0.327 nan 8.280 nan 0.000 0.504 82 G N 0.225 109.091 108.800 0.110 0.000 2.331 82 G HA2 -0.046 3.914 3.960 0.001 0.000 0.479 82 G HA3 -0.046 3.914 3.960 0.001 0.000 0.479 82 G C -2.903 172.011 174.900 0.023 0.000 1.262 82 G CA -1.114 44.014 45.100 0.047 0.000 1.029 82 G HN -0.136 nan 8.290 nan 0.000 0.487 83 P HA 0.328 nan 4.420 nan 0.000 0.264 83 P C 0.390 177.688 177.300 -0.003 0.000 1.183 83 P CA 0.111 63.207 63.100 -0.007 0.000 0.763 83 P CB 0.794 32.489 31.700 -0.009 0.000 0.807 84 V N 4.031 123.937 119.914 -0.013 0.000 2.521 84 V HA 0.004 4.125 4.120 0.001 0.000 0.286 84 V C 1.425 177.512 176.094 -0.011 0.000 1.034 84 V CA 0.702 62.997 62.300 -0.009 0.000 1.045 84 V CB 0.282 32.096 31.823 -0.015 0.000 0.974 84 V HN 0.587 nan 8.190 nan 0.000 0.480 85 D N 2.742 123.136 120.400 -0.011 0.000 2.379 85 D HA 0.120 4.761 4.640 0.001 0.000 0.218 85 D C 0.029 176.319 176.300 -0.017 0.000 1.006 85 D CA 0.891 54.881 54.000 -0.017 0.000 0.893 85 D CB 1.337 42.123 40.800 -0.022 0.000 1.019 85 D HN 0.377 nan 8.370 nan 0.000 0.503 86 V N 2.258 122.165 119.914 -0.012 0.000 2.623 86 V HA 0.324 4.444 4.120 0.001 0.000 0.304 86 V C -0.616 175.481 176.094 0.005 0.000 1.054 86 V CA -0.722 61.573 62.300 -0.009 0.000 0.882 86 V CB 3.108 34.923 31.823 -0.013 0.000 1.002 86 V HN 0.041 nan 8.190 nan 0.000 0.424 87 L N 5.748 126.976 121.223 0.007 0.000 2.333 87 L HA 0.749 5.089 4.340 0.001 0.000 0.280 87 L C -1.334 175.549 176.870 0.021 0.000 1.004 87 L CA -0.543 54.308 54.840 0.018 0.000 0.820 87 L CB 1.948 44.017 42.059 0.017 0.000 1.247 87 L HN 0.479 nan 8.230 nan 0.000 0.416 88 V N 4.328 124.258 119.914 0.027 0.000 2.349 88 V HA 0.283 4.404 4.120 0.001 0.000 0.284 88 V C -0.222 175.890 176.094 0.029 0.000 1.014 88 V CA -0.627 61.688 62.300 0.026 0.000 0.826 88 V CB 1.601 33.438 31.823 0.024 0.000 1.009 88 V HN 0.748 nan 8.190 nan 0.000 0.431 89 N N 3.715 122.433 118.700 0.030 0.000 2.482 89 N HA 0.166 4.906 4.740 0.001 0.000 0.242 89 N C 0.835 176.356 175.510 0.018 0.000 1.100 89 N CA -0.221 52.843 53.050 0.024 0.000 0.946 89 N CB 0.418 38.922 38.487 0.028 0.000 1.227 89 N HN 0.689 nan 8.380 nan 0.000 0.508 90 N N 1.954 120.665 118.700 0.018 0.000 2.407 90 N HA 0.107 4.848 4.740 0.001 0.000 0.182 90 N C -0.063 175.457 175.510 0.016 0.000 1.079 90 N CA -0.199 52.861 53.050 0.017 0.000 0.882 90 N CB 0.401 38.901 38.487 0.021 0.000 1.106 90 N HN 0.459 nan 8.380 nan 0.000 0.461 91 A N 0.136 122.965 122.820 0.014 0.000 2.573 91 A HA 0.477 4.797 4.320 0.001 0.000 0.250 91 A C 0.642 178.233 177.584 0.011 0.000 1.049 91 A CA 0.823 52.868 52.037 0.013 0.000 0.767 91 A CB -0.776 18.230 19.000 0.009 0.000 0.965 91 A HN 0.447 nan 8.150 nan 0.000 0.514 92 G N 1.447 110.261 108.800 0.023 0.000 2.682 92 G HA2 0.662 4.623 3.960 0.001 0.000 0.290 92 G HA3 0.662 4.623 3.960 0.001 0.000 0.290 92 G C -1.042 173.890 174.900 0.054 0.000 1.425 92 G CA -0.732 44.390 45.100 0.036 0.000 0.807 92 G HN 0.821 nan 8.290 nan 0.000 0.482 93 R N -0.081 120.470 120.500 0.085 0.000 2.604 93 R HA 0.478 4.819 4.340 0.001 0.000 0.270 93 R C -2.895 173.484 176.300 0.131 0.000 1.052 93 R CA -1.295 54.851 56.100 0.077 0.000 0.902 93 R CB 2.800 33.124 30.300 0.040 0.000 1.233 93 R HN 0.372 nan 8.270 nan 0.000 0.455 94 P HA 0.397 nan 4.420 nan 0.000 0.276 94 P C -1.055 176.254 177.300 0.015 0.000 1.261 94 P CA -0.398 62.668 63.100 -0.056 0.000 0.800 94 P CB 0.998 32.621 31.700 -0.129 0.000 1.066 95 G N -0.729 108.072 108.800 0.002 0.000 2.505 95 G HA2 0.566 4.527 3.960 0.001 0.000 0.292 95 G HA3 0.566 4.527 3.960 0.001 0.000 0.292 95 G C -0.986 173.948 174.900 0.057 0.000 1.332 95 G CA -0.158 44.970 45.100 0.045 0.000 1.286 95 G HN 0.728 nan 8.290 nan 0.000 0.606 96 G N -0.606 108.230 108.800 0.060 0.000 2.682 96 G HA2 1.108 5.068 3.960 0.001 0.000 0.303 96 G HA3 1.108 5.068 3.960 0.001 0.000 0.303 96 G C 0.001 174.963 174.900 0.104 0.000 1.341 96 G CA 0.223 45.376 45.100 0.089 0.000 0.784 96 G HN 2.273 nan 8.290 nan 0.000 0.497 97 G N -2.009 106.877 108.800 0.143 0.000 2.371 97 G HA2 0.493 4.454 3.960 0.001 0.000 0.663 97 G HA3 0.493 4.454 3.960 0.001 0.000 0.663 97 G C -0.004 174.952 174.900 0.093 0.000 1.311 97 G CA 0.238 45.434 45.100 0.160 0.000 0.985 97 G HN 2.167 nan 8.290 nan 0.000 0.566 98 A N 0.024 122.887 122.820 0.071 0.000 2.522 98 A HA 0.549 4.870 4.320 0.001 0.000 0.256 98 A C 1.712 179.275 177.584 -0.035 0.000 1.086 98 A CA 1.464 53.465 52.037 -0.061 0.000 0.763 98 A CB -0.098 18.904 19.000 0.004 0.000 1.024 98 A HN 1.603 nan 8.150 nan 0.000 0.502 99 T N 2.877 117.389 114.554 -0.070 0.000 2.759 99 T HA -0.175 4.175 4.350 0.001 0.000 0.269 99 T C 2.067 176.756 174.700 -0.018 0.000 1.042 99 T CA 2.037 64.130 62.100 -0.012 0.000 1.140 99 T CB -0.177 68.679 68.868 -0.019 0.000 0.864 99 T HN 0.913 nan 8.240 nan 0.000 0.455 100 A N 0.955 123.756 122.820 -0.032 0.000 2.119 100 A HA -0.009 4.312 4.320 0.001 0.000 0.217 100 A C 1.965 179.540 177.584 -0.015 0.000 1.153 100 A CA 0.876 52.896 52.037 -0.029 0.000 0.692 100 A CB -0.030 18.953 19.000 -0.028 0.000 0.799 100 A HN 0.298 nan 8.150 nan 0.000 0.458 101 E N -0.482 119.718 120.200 0.000 0.000 2.538 101 E HA 0.163 4.514 4.350 0.001 0.000 0.207 101 E C -0.339 176.278 176.600 0.028 0.000 1.002 101 E CA -0.326 56.081 56.400 0.013 0.000 0.952 101 E CB 0.274 29.986 29.700 0.021 0.000 1.031 101 E HN 0.300 nan 8.360 nan 0.000 0.476 102 L N 2.206 123.450 121.223 0.035 0.000 2.477 102 L HA 0.166 4.506 4.340 0.001 0.000 0.272 102 L C 0.169 177.079 176.870 0.067 0.000 1.157 102 L CA 0.180 55.062 54.840 0.071 0.000 0.889 102 L CB 0.158 42.285 42.059 0.114 0.000 1.158 102 L HN -0.046 nan 8.230 nan 0.000 0.473 103 A N 4.087 126.953 122.820 0.076 0.000 2.520 103 A HA -0.016 4.304 4.320 0.001 0.000 0.245 103 A C 1.184 178.827 177.584 0.098 0.000 1.072 103 A CA 0.094 52.172 52.037 0.068 0.000 0.761 103 A CB -0.009 19.028 19.000 0.062 0.000 1.004 103 A HN 0.873 nan 8.150 nan 0.000 0.499 104 D N 1.438 121.878 120.400 0.066 0.000 2.116 104 D HA -0.194 4.447 4.640 0.001 0.000 0.193 104 D C 1.522 177.906 176.300 0.141 0.000 0.998 104 D CA 2.338 56.385 54.000 0.078 0.000 0.836 104 D CB 0.104 40.920 40.800 0.028 0.000 0.951 104 D HN 0.774 nan 8.370 nan 0.000 0.449 105 E N -0.547 119.714 120.200 0.101 0.000 2.153 105 E HA -0.114 4.236 4.350 0.001 0.000 0.194 105 E C 1.869 178.535 176.600 0.109 0.000 0.988 105 E CA 0.443 56.901 56.400 0.096 0.000 0.811 105 E CB -0.149 29.589 29.700 0.062 0.000 0.746 105 E HN 0.288 nan 8.360 nan 0.000 0.466 106 L N 0.371 121.666 121.223 0.120 0.000 2.027 106 L HA -0.122 4.219 4.340 0.001 0.000 0.206 106 L C 2.014 178.966 176.870 0.136 0.000 1.074 106 L CA 1.632 56.537 54.840 0.109 0.000 0.745 106 L CB -0.505 41.620 42.059 0.109 0.000 0.898 106 L HN 0.368 nan 8.230 nan 0.000 0.433 107 W N 0.222 121.535 121.300 0.020 0.000 2.335 107 W HA -0.239 4.422 4.660 0.001 0.000 0.311 107 W C 2.126 178.655 176.519 0.016 0.000 1.213 107 W CA 1.973 59.330 57.345 0.020 0.000 1.274 107 W CB -0.484 28.983 29.460 0.011 0.000 1.148 107 W HN 0.208 nan 8.180 nan 0.000 0.498 108 L N 0.480 121.869 121.223 0.276 0.000 2.046 108 L HA -0.251 4.089 4.340 0.001 0.000 0.208 108 L C 2.351 179.235 176.870 0.023 0.000 1.077 108 L CA 2.089 57.026 54.840 0.162 0.000 0.747 108 L CB -1.136 41.019 42.059 0.161 0.000 0.896 108 L HN -0.077 nan 8.230 nan 0.000 0.432 109 D N -0.329 120.085 120.400 0.024 0.000 2.097 109 D HA -0.154 4.486 4.640 0.001 0.000 0.195 109 D C 2.142 178.414 176.300 -0.045 0.000 0.989 109 D CA 1.026 55.026 54.000 -0.001 0.000 0.827 109 D CB 0.145 40.955 40.800 0.017 0.000 0.966 109 D HN -0.006 nan 8.370 nan 0.000 0.456 110 V N -0.198 119.665 119.914 -0.085 0.000 2.295 110 V HA -0.220 3.900 4.120 0.001 0.000 0.246 110 V C 2.612 178.590 176.094 -0.192 0.000 1.049 110 V CA 1.374 63.598 62.300 -0.126 0.000 1.024 110 V CB -0.468 31.253 31.823 -0.170 0.000 0.648 110 V HN 0.147 nan 8.190 nan 0.000 0.447 111 V N -0.220 119.515 119.914 -0.300 0.000 2.295 111 V HA -0.293 3.828 4.120 0.001 0.000 0.246 111 V C 2.460 178.471 176.094 -0.137 0.000 1.049 111 V CA 2.361 64.495 62.300 -0.276 0.000 1.024 111 V CB -0.567 31.062 31.823 -0.325 0.000 0.648 111 V HN 0.658 nan 8.190 nan 0.000 0.447 112 E N -0.295 119.855 120.200 -0.084 0.000 2.085 112 E HA -0.219 4.132 4.350 0.001 0.000 0.194 112 E C 2.183 178.759 176.600 -0.041 0.000 0.994 112 E CA 1.916 58.293 56.400 -0.040 0.000 0.801 112 E CB -0.051 29.642 29.700 -0.011 0.000 0.743 112 E HN 0.653 nan 8.360 nan 0.000 0.453 113 T N 0.597 115.122 114.554 -0.048 0.000 2.770 113 T HA -0.062 4.288 4.350 0.001 0.000 0.258 113 T C 1.546 176.216 174.700 -0.051 0.000 1.039 113 T CA 1.255 63.333 62.100 -0.037 0.000 1.143 113 T CB -0.266 68.588 68.868 -0.023 0.000 0.866 113 T HN 0.143 nan 8.240 nan 0.000 0.428 114 N N 0.844 119.500 118.700 -0.074 0.000 2.171 114 N HA 0.120 4.861 4.740 0.001 0.000 0.184 114 N C 1.688 177.133 175.510 -0.109 0.000 1.021 114 N CA 0.630 53.623 53.050 -0.094 0.000 0.854 114 N CB -0.286 38.122 38.487 -0.132 0.000 0.994 114 N HN 0.226 nan 8.380 nan 0.000 0.426 115 L N -0.032 121.118 121.223 -0.121 0.000 2.194 115 L HA 0.016 4.356 4.340 0.001 0.000 0.197 115 L C 1.619 178.412 176.870 -0.128 0.000 1.106 115 L CA 0.947 55.709 54.840 -0.129 0.000 0.785 115 L CB -0.651 41.332 42.059 -0.127 0.000 0.960 115 L HN 0.106 nan 8.230 nan 0.000 0.465 116 T N -0.177 114.327 114.554 -0.082 0.000 2.759 116 T HA -0.152 4.199 4.350 0.001 0.000 0.269 116 T C 1.630 176.330 174.700 -0.001 0.000 1.042 116 T CA 1.238 63.328 62.100 -0.016 0.000 1.140 116 T CB -0.678 68.195 68.868 0.009 0.000 0.864 116 T HN 0.591 nan 8.240 nan 0.000 0.455 117 G N 0.907 109.683 108.800 -0.040 0.000 2.446 117 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 117 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 117 G C 1.737 176.593 174.900 -0.074 0.000 1.168 117 G CA 0.953 46.026 45.100 -0.045 0.000 0.771 117 G HN 0.461 nan 8.290 nan 0.000 0.551 118 V N 0.154 120.006 119.914 -0.102 0.000 2.407 118 V HA -0.077 4.044 4.120 0.001 0.000 0.248 118 V C 2.307 178.273 176.094 -0.213 0.000 1.055 118 V CA 2.266 64.492 62.300 -0.123 0.000 1.049 118 V CB -0.451 31.304 31.823 -0.113 0.000 0.662 118 V HN 0.357 nan 8.190 nan 0.000 0.455 119 F N 1.680 121.334 119.950 -0.493 0.000 2.084 119 F HA -0.077 4.451 4.527 0.001 0.000 0.296 119 F C 2.440 178.136 175.800 -0.173 0.000 1.111 119 F CA 2.135 59.818 58.000 -0.529 0.000 1.224 119 F CB -0.550 38.141 39.000 -0.516 0.000 0.991 119 F HN 0.054 nan 8.300 nan 0.000 0.471 120 R N -0.021 120.226 120.500 -0.422 0.000 2.083 120 R HA -0.165 4.175 4.340 0.001 0.000 0.237 120 R C 2.386 178.498 176.300 -0.314 0.000 1.137 120 R CA 1.795 57.627 56.100 -0.446 0.000 0.951 120 R CB -1.118 29.084 30.300 -0.164 0.000 0.851 120 R HN 0.411 nan 8.270 nan 0.000 0.434 121 V N 1.031 120.835 119.914 -0.183 0.000 2.379 121 V HA -0.209 3.912 4.120 0.001 0.000 0.245 121 V C 2.381 178.415 176.094 -0.100 0.000 1.044 121 V CA 2.552 64.784 62.300 -0.114 0.000 1.036 121 V CB -0.396 31.393 31.823 -0.057 0.000 0.664 121 V HN 0.632 nan 8.190 nan 0.000 0.453 122 T N -1.815 112.692 114.554 -0.078 0.000 2.821 122 T HA -0.246 4.104 4.350 0.001 0.000 0.267 122 T C 1.988 176.662 174.700 -0.043 0.000 1.046 122 T CA 1.893 63.995 62.100 0.002 0.000 1.139 122 T CB -0.551 68.416 68.868 0.165 0.000 0.871 122 T HN 0.621 nan 8.240 nan 0.000 0.454 123 K N 0.382 120.678 120.400 -0.172 0.000 2.026 123 K HA -0.204 4.117 4.320 0.001 0.000 0.208 123 K C 2.626 179.143 176.600 -0.138 0.000 1.048 123 K CA 1.601 57.769 56.287 -0.198 0.000 0.929 123 K CB -0.254 31.943 32.500 -0.505 0.000 0.713 123 K HN 0.284 nan 8.250 nan 0.000 0.439 124 Q N 0.573 120.280 119.800 -0.155 0.000 2.124 124 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 124 Q C 1.911 177.868 176.000 -0.072 0.000 0.977 124 Q CA 1.450 57.190 55.803 -0.105 0.000 0.850 124 Q CB -0.100 28.576 28.738 -0.104 0.000 0.901 124 Q HN 0.205 nan 8.270 nan 0.000 0.429 125 V N 0.050 119.928 119.914 -0.061 0.000 2.515 125 V HA -0.209 3.911 4.120 0.001 0.000 0.250 125 V C 2.111 178.186 176.094 -0.032 0.000 1.058 125 V CA 1.294 63.569 62.300 -0.042 0.000 1.064 125 V CB -0.416 31.391 31.823 -0.027 0.000 0.675 125 V HN 0.350 nan 8.190 nan 0.000 0.461 126 L N -0.969 120.238 121.223 -0.027 0.000 2.056 126 L HA -0.121 4.220 4.340 0.001 0.000 0.207 126 L C 2.579 179.437 176.870 -0.020 0.000 1.078 126 L CA 1.342 56.172 54.840 -0.016 0.000 0.749 126 L CB -0.468 41.588 42.059 -0.004 0.000 0.901 126 L HN 0.244 nan 8.230 nan 0.000 0.433 127 K N -0.030 120.353 120.400 -0.028 0.000 2.103 127 K HA 0.134 4.454 4.320 0.001 0.000 0.215 127 K C 2.087 178.668 176.600 -0.031 0.000 1.027 127 K CA 1.106 57.378 56.287 -0.026 0.000 0.953 127 K CB -0.878 31.605 32.500 -0.028 0.000 0.904 127 K HN 0.065 nan 8.250 nan 0.000 0.454 128 A N 1.031 123.828 122.820 -0.039 0.000 1.948 128 A HA -0.136 4.185 4.320 0.001 0.000 0.220 128 A C 2.214 179.771 177.584 -0.045 0.000 1.177 128 A CA 2.392 54.404 52.037 -0.042 0.000 0.636 128 A CB -1.218 17.751 19.000 -0.050 0.000 0.815 128 A HN 0.509 nan 8.150 nan 0.000 0.449 129 G N -1.987 106.785 108.800 -0.046 0.000 2.598 129 G HA2 0.275 4.235 3.960 0.001 0.000 0.215 129 G HA3 0.275 4.235 3.960 0.001 0.000 0.215 129 G C 1.356 176.236 174.900 -0.032 0.000 1.131 129 G CA 0.752 45.825 45.100 -0.045 0.000 0.785 129 G HN 1.696 nan 8.290 nan 0.000 0.539 130 G N -0.199 108.585 108.800 -0.027 0.000 2.189 130 G HA2 -0.430 3.531 3.960 0.001 0.000 0.267 130 G HA3 -0.430 3.531 3.960 0.001 0.000 0.267 130 G C 1.137 176.027 174.900 -0.017 0.000 0.975 130 G CA 1.125 46.213 45.100 -0.021 0.000 0.644 130 G HN 0.529 nan 8.290 nan 0.000 0.537 131 M N -0.746 118.843 119.600 -0.018 0.000 2.080 131 M HA 0.058 4.538 4.480 0.001 0.000 0.260 131 M C 2.338 178.629 176.300 -0.014 0.000 1.068 131 M CA 2.457 57.748 55.300 -0.015 0.000 1.109 131 M CB -0.199 32.392 32.600 -0.015 0.000 1.342 131 M HN 0.316 nan 8.290 nan 0.000 0.405 132 L N 1.011 122.227 121.223 -0.012 0.000 2.017 132 L HA -0.214 4.127 4.340 0.001 0.000 0.208 132 L C 2.451 179.315 176.870 -0.010 0.000 1.073 132 L CA 2.372 57.206 54.840 -0.010 0.000 0.745 132 L CB -0.882 41.173 42.059 -0.007 0.000 0.894 132 L HN 0.565 nan 8.230 nan 0.000 0.432 133 E N -1.247 118.947 120.200 -0.010 0.000 2.204 133 E HA -0.232 4.118 4.350 0.001 0.000 0.194 133 E C 2.080 178.674 176.600 -0.009 0.000 0.989 133 E CA 0.989 57.383 56.400 -0.009 0.000 0.824 133 E CB -0.374 29.320 29.700 -0.009 0.000 0.756 133 E HN 0.476 nan 8.360 nan 0.000 0.477 134 R N 0.249 120.742 120.500 -0.011 0.000 2.236 134 R HA 0.059 4.400 4.340 0.001 0.000 0.208 134 R C 1.321 177.614 176.300 -0.012 0.000 1.036 134 R CA 0.551 56.645 56.100 -0.011 0.000 1.001 134 R CB -0.028 30.265 30.300 -0.012 0.000 0.896 134 R HN 0.382 nan 8.270 nan 0.000 0.464 135 G N 1.263 110.056 108.800 -0.012 0.000 2.225 135 G HA2 -0.294 3.666 3.960 0.001 0.000 0.267 135 G HA3 -0.294 3.666 3.960 0.001 0.000 0.267 135 G C 0.021 174.911 174.900 -0.016 0.000 1.024 135 G CA 1.039 46.131 45.100 -0.014 0.000 0.784 135 G HN 0.405 nan 8.290 nan 0.000 0.507 136 T N -1.596 112.948 114.554 -0.017 0.000 2.894 136 T HA 0.876 5.227 4.350 0.001 0.000 0.309 136 T C 0.023 174.710 174.700 -0.021 0.000 1.208 136 T CA 0.964 63.052 62.100 -0.020 0.000 1.016 136 T CB 1.684 70.540 68.868 -0.019 0.000 1.192 136 T HN 2.048 nan 8.240 nan 0.000 0.491 137 G N 1.836 110.621 108.800 -0.025 0.000 2.352 137 G HA2 0.474 4.435 3.960 0.001 0.000 0.302 137 G HA3 0.474 4.435 3.960 0.001 0.000 0.302 137 G C -2.093 172.788 174.900 -0.031 0.000 1.370 137 G CA -0.945 44.140 45.100 -0.025 0.000 0.918 137 G HN 0.742 nan 8.290 nan 0.000 0.610 138 R N -0.787 119.696 120.500 -0.028 0.000 2.533 138 R HA 0.693 5.033 4.340 0.001 0.000 0.288 138 R C -1.380 174.908 176.300 -0.020 0.000 1.039 138 R CA -0.650 55.430 56.100 -0.034 0.000 0.909 138 R CB 1.691 31.965 30.300 -0.043 0.000 1.195 138 R HN 1.064 nan 8.270 nan 0.000 0.438 139 I N 3.533 124.093 120.570 -0.016 0.000 2.447 139 I HA 0.557 4.728 4.170 0.001 0.000 0.287 139 I C -1.685 174.435 176.117 0.005 0.000 1.023 139 I CA -0.561 60.740 61.300 0.003 0.000 1.083 139 I CB 2.086 40.096 38.000 0.017 0.000 1.245 139 I HN 0.328 nan 8.210 nan 0.000 0.434 140 V N 7.517 127.439 119.914 0.014 0.000 2.483 140 V HA 0.558 4.678 4.120 0.001 0.000 0.297 140 V C -0.581 175.531 176.094 0.029 0.000 1.027 140 V CA -0.691 61.618 62.300 0.015 0.000 0.855 140 V CB 1.581 33.407 31.823 0.006 0.000 0.995 140 V HN 0.732 nan 8.190 nan 0.000 0.424 141 N N 4.718 123.439 118.700 0.036 0.000 2.419 141 N HA 0.463 5.204 4.740 0.001 0.000 0.277 141 N C -0.668 174.852 175.510 0.017 0.000 1.006 141 N CA -0.586 52.489 53.050 0.041 0.000 0.923 141 N CB 2.217 40.749 38.487 0.076 0.000 1.140 141 N HN 0.425 nan 8.380 nan 0.000 0.488 142 I N 2.088 122.664 120.570 0.010 0.000 2.347 142 I HA 0.169 4.339 4.170 0.001 0.000 0.294 142 I C 1.179 177.283 176.117 -0.021 0.000 1.090 142 I CA -0.171 61.128 61.300 -0.001 0.000 1.314 142 I CB -0.341 37.664 38.000 0.008 0.000 1.423 142 I HN 0.488 nan 8.210 nan 0.000 0.503 143 A N 5.329 128.126 122.820 -0.040 0.000 3.750 143 A HA 0.773 5.094 4.320 0.001 0.000 0.188 143 A C 0.504 178.034 177.584 -0.090 0.000 1.870 143 A CA 0.167 52.155 52.037 -0.083 0.000 1.748 143 A CB 0.643 19.587 19.000 -0.094 0.000 1.266 143 A HN 0.634 nan 8.150 nan 0.000 0.382 144 S N -4.686 110.947 115.700 -0.112 0.000 2.707 144 S HA 0.270 4.741 4.470 0.001 0.000 0.270 144 S C 0.498 175.026 174.600 -0.121 0.000 1.031 144 S CA 0.344 58.493 58.200 -0.084 0.000 0.866 144 S CB 0.006 63.185 63.200 -0.036 0.000 1.114 144 S HN 0.606 nan 8.310 nan 0.000 0.465 145 T N 1.773 116.262 114.554 -0.109 0.000 2.788 145 T HA 0.055 4.405 4.350 0.001 0.000 0.268 145 T C 1.812 176.455 174.700 -0.095 0.000 1.044 145 T CA 1.680 63.703 62.100 -0.129 0.000 1.139 145 T CB -0.896 67.890 68.868 -0.136 0.000 0.867 145 T HN 0.959 nan 8.240 nan 0.000 0.454 146 G N 0.440 109.226 108.800 -0.023 0.000 2.708 146 G HA2 0.102 4.063 3.960 0.001 0.000 0.210 146 G HA3 0.102 4.063 3.960 0.001 0.000 0.210 146 G C 1.331 176.237 174.900 0.009 0.000 1.141 146 G CA 0.605 45.745 45.100 0.066 0.000 0.788 146 G HN 0.569 nan 8.290 nan 0.000 0.531 147 G N -0.376 108.299 108.800 -0.208 0.000 2.939 147 G HA2 0.169 4.129 3.960 0.001 0.000 0.210 147 G HA3 0.169 4.129 3.960 0.001 0.000 0.210 147 G C 1.413 175.674 174.900 -1.064 0.000 1.160 147 G CA 0.107 44.925 45.100 -0.471 0.000 0.770 147 G HN 0.459 nan 8.290 nan 0.000 0.543 148 K N -1.054 118.985 120.400 -0.601 0.000 2.474 148 K HA 0.216 4.536 4.320 0.001 0.000 0.204 148 K C 0.287 176.934 176.600 0.078 0.000 1.220 148 K CA 0.146 56.187 56.287 -0.410 0.000 0.966 148 K CB 0.905 33.055 32.500 -0.583 0.000 1.049 148 K HN 0.197 nan 8.250 nan 0.000 0.554 149 Q N -0.154 119.737 119.800 0.152 0.000 2.394 149 Q HA 0.394 4.734 4.340 0.001 0.000 0.273 149 Q C -0.528 175.635 176.000 0.272 0.000 1.089 149 Q CA -0.900 55.048 55.803 0.242 0.000 0.812 149 Q CB 2.176 30.992 28.738 0.130 0.000 1.353 149 Q HN 0.144 nan 8.270 nan 0.000 0.438 150 G N 0.298 109.215 108.800 0.195 0.000 2.483 150 G HA2 0.387 4.347 3.960 0.001 0.000 0.248 150 G HA3 0.387 4.347 3.960 0.001 0.000 0.248 150 G C -0.675 174.305 174.900 0.132 0.000 1.248 150 G CA -0.196 44.983 45.100 0.132 0.000 0.838 150 G HN 0.318 nan 8.290 nan 0.000 0.566 151 V N 2.938 122.934 119.914 0.137 0.000 2.376 151 V HA 0.214 4.334 4.120 0.001 0.000 0.287 151 V C 0.475 176.653 176.094 0.140 0.000 1.015 151 V CA -0.879 61.507 62.300 0.144 0.000 0.834 151 V CB 1.265 33.191 31.823 0.172 0.000 1.001 151 V HN 0.676 nan 8.190 nan 0.000 0.428 152 V N 6.407 126.408 119.914 0.145 0.000 2.694 152 V HA 0.166 4.286 4.120 0.001 0.000 0.306 152 V C 1.026 177.276 176.094 0.260 0.000 1.054 152 V CA 0.965 63.372 62.300 0.178 0.000 1.161 152 V CB -0.516 31.434 31.823 0.212 0.000 0.916 152 V HN 1.122 nan 8.190 nan 0.000 0.490 153 H N 2.197 121.303 119.070 0.061 0.000 2.992 153 H HA -0.163 4.393 4.556 0.000 0.000 0.266 153 H C 0.428 175.795 175.328 0.064 0.000 1.200 153 H CA 1.058 57.140 56.048 0.057 0.000 1.135 153 H CB -1.499 28.286 29.762 0.039 0.000 1.282 153 H HN 1.135 nan 8.280 nan 0.000 0.351 154 A N -0.626 122.281 122.820 0.145 0.000 3.106 154 A HA 0.760 5.081 4.320 0.001 0.000 0.227 154 A C 1.482 179.165 177.584 0.166 0.000 0.920 154 A CA 0.447 52.572 52.037 0.147 0.000 1.088 154 A CB -0.144 18.934 19.000 0.130 0.000 1.233 154 A HN 0.482 nan 8.150 nan 0.000 0.503 155 A N 2.012 124.919 122.820 0.144 0.000 1.883 155 A HA -0.003 4.317 4.320 0.001 0.000 0.217 155 A C 0.419 178.085 177.584 0.136 0.000 1.186 155 A CA 2.201 54.338 52.037 0.166 0.000 0.624 155 A CB -1.137 17.994 19.000 0.217 0.000 0.822 155 A HN 0.482 nan 8.150 nan 0.000 0.444 156 P HA -0.183 nan 4.420 nan 0.000 0.218 156 P C 1.452 178.613 177.300 -0.232 0.000 1.149 156 P CA 1.362 64.245 63.100 -0.361 0.000 0.817 156 P CB -0.215 31.322 31.700 -0.272 0.000 0.785 157 Y N 1.609 121.828 120.300 -0.136 0.000 2.133 157 Y HA -0.145 4.406 4.550 0.001 0.000 0.287 157 Y C 2.642 178.512 175.900 -0.050 0.000 1.134 157 Y CA 1.998 60.044 58.100 -0.090 0.000 1.133 157 Y CB -0.847 37.592 38.460 -0.035 0.000 0.987 157 Y HN -0.118 nan 8.280 nan 0.000 0.502 158 S N 0.338 116.075 115.700 0.061 0.000 2.368 158 S HA -0.225 4.245 4.470 0.001 0.000 0.225 158 S C 2.262 176.876 174.600 0.024 0.000 1.030 158 S CA 1.131 59.369 58.200 0.063 0.000 0.999 158 S CB -0.894 62.376 63.200 0.116 0.000 0.844 158 S HN 0.633 nan 8.310 nan 0.000 0.459 159 A N 1.290 124.074 122.820 -0.060 0.000 1.908 159 A HA -0.104 4.217 4.320 0.001 0.000 0.218 159 A C 2.347 179.873 177.584 -0.097 0.000 1.181 159 A CA 2.009 54.005 52.037 -0.069 0.000 0.627 159 A CB -0.909 18.056 19.000 -0.059 0.000 0.818 159 A HN 0.454 nan 8.150 nan 0.000 0.445 160 S N -0.424 115.145 115.700 -0.218 0.000 2.383 160 S HA -0.080 4.390 4.470 0.001 0.000 0.227 160 S C 1.975 176.465 174.600 -0.184 0.000 1.026 160 S CA 1.225 59.292 58.200 -0.222 0.000 0.981 160 S CB -0.120 62.908 63.200 -0.286 0.000 0.818 160 S HN 0.470 nan 8.310 nan 0.000 0.472 161 K N 0.851 121.103 120.400 -0.246 0.000 2.167 161 K HA 0.062 4.383 4.320 0.001 0.000 0.203 161 K C 1.783 178.319 176.600 -0.107 0.000 1.052 161 K CA 0.891 57.035 56.287 -0.239 0.000 0.956 161 K CB -0.526 31.725 32.500 -0.416 0.000 0.735 161 K HN 0.549 nan 8.250 nan 0.000 0.451 162 H N -0.157 118.843 119.070 -0.118 0.000 2.389 162 H HA -0.059 4.498 4.556 0.001 0.000 0.299 162 H C 2.042 177.357 175.328 -0.022 0.000 1.081 162 H CA 1.430 57.451 56.048 -0.045 0.000 1.345 162 H CB 0.132 29.886 29.762 -0.014 0.000 1.393 162 H HN 0.308 nan 8.280 nan 0.000 0.520 163 G N 0.402 109.250 108.800 0.080 0.000 2.440 163 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 163 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 163 G C 1.913 176.849 174.900 0.061 0.000 1.154 163 G CA 1.000 46.130 45.100 0.050 0.000 0.767 163 G HN 0.226 nan 8.290 nan 0.000 0.552 164 V N 0.413 120.337 119.914 0.016 0.000 2.295 164 V HA -0.173 3.948 4.120 0.001 0.000 0.246 164 V C 3.025 179.179 176.094 0.101 0.000 1.049 164 V CA 1.495 63.828 62.300 0.055 0.000 1.024 164 V CB -0.426 31.386 31.823 -0.018 0.000 0.648 164 V HN 0.249 nan 8.190 nan 0.000 0.447 165 V N 0.922 120.848 119.914 0.020 0.000 2.287 165 V HA -0.230 3.891 4.120 0.001 0.000 0.248 165 V C 2.646 178.767 176.094 0.045 0.000 1.053 165 V CA 2.333 64.634 62.300 0.002 0.000 1.027 165 V CB -1.427 30.349 31.823 -0.078 0.000 0.646 165 V HN 0.625 nan 8.190 nan 0.000 0.447 166 G N -1.212 107.632 108.800 0.073 0.000 2.442 166 G HA2 -0.325 3.635 3.960 0.001 0.000 0.219 166 G HA3 -0.325 3.635 3.960 0.001 0.000 0.219 166 G C 1.597 176.560 174.900 0.106 0.000 1.141 166 G CA 1.022 46.172 45.100 0.083 0.000 0.763 166 G HN 0.524 nan 8.290 nan 0.000 0.554 167 F N 1.877 121.830 119.950 0.004 0.000 2.146 167 F HA -0.075 4.452 4.527 0.001 0.000 0.298 167 F C 2.855 178.666 175.800 0.018 0.000 1.096 167 F CA 1.988 59.997 58.000 0.015 0.000 1.275 167 F CB -0.237 38.779 39.000 0.028 0.000 1.008 167 F HN 0.105 nan 8.300 nan 0.000 0.480 168 T N 0.769 115.325 114.554 0.004 0.000 2.720 168 T HA -0.214 4.137 4.350 0.001 0.000 0.268 168 T C 1.855 176.476 174.700 -0.131 0.000 1.037 168 T CA 1.895 63.941 62.100 -0.089 0.000 1.144 168 T CB -0.255 68.620 68.868 0.010 0.000 0.864 168 T HN 0.275 nan 8.240 nan 0.000 0.444 169 K N 1.040 121.396 120.400 -0.074 0.000 2.025 169 K HA 0.095 4.415 4.320 0.001 0.000 0.207 169 K C 2.731 179.276 176.600 -0.091 0.000 1.049 169 K CA 1.123 57.373 56.287 -0.061 0.000 0.933 169 K CB -0.285 32.203 32.500 -0.020 0.000 0.714 169 K HN 0.269 nan 8.250 nan 0.000 0.438 170 A N 1.643 124.396 122.820 -0.111 0.000 1.902 170 A HA -0.136 4.184 4.320 0.001 0.000 0.217 170 A C 2.110 179.585 177.584 -0.181 0.000 1.181 170 A CA 1.126 53.093 52.037 -0.116 0.000 0.623 170 A CB -0.596 18.354 19.000 -0.084 0.000 0.818 170 A HN 0.217 nan 8.150 nan 0.000 0.443 171 L N -0.795 120.225 121.223 -0.338 0.000 2.056 171 L HA -0.089 4.252 4.340 0.001 0.000 0.207 171 L C 2.659 179.410 176.870 -0.198 0.000 1.078 171 L CA 1.435 56.066 54.840 -0.348 0.000 0.749 171 L CB -0.838 40.840 42.059 -0.635 0.000 0.901 171 L HN 0.489 nan 8.230 nan 0.000 0.433 172 G N 0.067 108.763 108.800 -0.173 0.000 2.446 172 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 172 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 172 G C 1.569 176.423 174.900 -0.076 0.000 1.168 172 G CA 0.753 45.790 45.100 -0.104 0.000 0.771 172 G HN 0.325 nan 8.290 nan 0.000 0.551 173 L N 0.069 121.249 121.223 -0.073 0.000 2.093 173 L HA -0.022 4.319 4.340 0.001 0.000 0.208 173 L C 2.757 179.598 176.870 -0.048 0.000 1.085 173 L CA 1.417 56.228 54.840 -0.050 0.000 0.755 173 L CB -0.407 41.627 42.059 -0.041 0.000 0.904 173 L HN 0.372 nan 8.230 nan 0.000 0.435 174 E N 0.878 121.042 120.200 -0.061 0.000 2.110 174 E HA -0.204 4.147 4.350 0.001 0.000 0.193 174 E C 1.815 178.391 176.600 -0.040 0.000 0.988 174 E CA 1.086 57.457 56.400 -0.047 0.000 0.804 174 E CB 0.067 29.734 29.700 -0.055 0.000 0.745 174 E HN 0.510 nan 8.360 nan 0.000 0.458 175 L N -0.063 121.130 121.223 -0.050 0.000 2.700 175 L HA 0.310 4.650 4.340 0.001 0.000 0.234 175 L C 2.043 178.892 176.870 -0.035 0.000 1.156 175 L CA 0.099 54.916 54.840 -0.039 0.000 0.946 175 L CB 0.330 42.362 42.059 -0.044 0.000 1.216 175 L HN 0.098 nan 8.230 nan 0.000 0.493 176 A N 0.829 123.628 122.820 -0.035 0.000 1.986 176 A HA -0.188 4.133 4.320 0.001 0.000 0.220 176 A C 2.310 179.880 177.584 -0.023 0.000 1.171 176 A CA 1.545 53.565 52.037 -0.029 0.000 0.640 176 A CB -0.326 18.658 19.000 -0.026 0.000 0.811 176 A HN 0.424 nan 8.150 nan 0.000 0.451 177 R N -0.819 119.669 120.500 -0.020 0.000 2.317 177 R HA 0.032 4.372 4.340 0.001 0.000 0.208 177 R C 1.762 178.052 176.300 -0.016 0.000 0.914 177 R CA 0.926 57.016 56.100 -0.016 0.000 1.060 177 R CB -0.067 30.225 30.300 -0.013 0.000 1.015 177 R HN 0.727 nan 8.270 nan 0.000 0.498 178 T N -4.215 110.328 114.554 -0.019 0.000 3.051 178 T HA 0.162 4.513 4.350 0.001 0.000 0.255 178 T C 1.503 176.191 174.700 -0.019 0.000 1.085 178 T CA 0.759 62.848 62.100 -0.018 0.000 1.109 178 T CB 0.700 69.557 68.868 -0.018 0.000 0.921 178 T HN 0.289 nan 8.240 nan 0.000 0.488 179 G N 1.200 109.986 108.800 -0.022 0.000 2.195 179 G HA2 -0.143 3.818 3.960 0.001 0.000 0.224 179 G HA3 -0.143 3.818 3.960 0.001 0.000 0.224 179 G C -0.027 174.856 174.900 -0.028 0.000 0.990 179 G CA -0.125 44.961 45.100 -0.024 0.000 0.639 179 G HN 0.623 nan 8.290 nan 0.000 0.514 180 I N 2.423 122.976 120.570 -0.029 0.000 2.385 180 I HA 0.525 4.696 4.170 0.001 0.000 0.294 180 I C 0.847 176.941 176.117 -0.038 0.000 0.988 180 I CA -0.034 61.247 61.300 -0.032 0.000 1.265 180 I CB 1.729 39.712 38.000 -0.029 0.000 1.388 180 I HN 0.264 nan 8.210 nan 0.000 0.480 181 T N 3.111 117.640 114.554 -0.042 0.000 2.885 181 T HA 0.742 5.092 4.350 0.001 0.000 0.285 181 T C -0.665 174.008 174.700 -0.046 0.000 1.019 181 T CA -0.708 61.364 62.100 -0.047 0.000 1.010 181 T CB 1.885 70.721 68.868 -0.055 0.000 1.022 181 T HN 0.229 nan 8.240 nan 0.000 0.466 182 V N 2.964 122.849 119.914 -0.050 0.000 2.443 182 V HA 0.579 4.700 4.120 0.001 0.000 0.293 182 V C -0.685 175.385 176.094 -0.040 0.000 1.021 182 V CA -0.848 61.424 62.300 -0.048 0.000 0.848 182 V CB 1.094 32.868 31.823 -0.082 0.000 0.998 182 V HN 1.045 nan 8.190 nan 0.000 0.424 183 N N 1.695 120.381 118.700 -0.022 0.000 2.571 183 N HA 0.905 5.646 4.740 0.001 0.000 0.273 183 N C -0.909 174.602 175.510 0.001 0.000 1.340 183 N CA -0.581 52.461 53.050 -0.013 0.000 0.789 183 N CB 2.228 40.708 38.487 -0.011 0.000 1.514 183 N HN 0.886 nan 8.380 nan 0.000 0.499 184 A N 0.320 123.139 122.820 -0.001 0.000 2.386 184 A HA 0.706 5.026 4.320 0.001 0.000 0.311 184 A C -1.235 176.344 177.584 -0.009 0.000 1.068 184 A CA -0.547 51.489 52.037 -0.002 0.000 0.743 184 A CB 0.984 19.978 19.000 -0.011 0.000 1.258 184 A HN 0.371 nan 8.150 nan 0.000 0.429 185 V N 1.015 120.925 119.914 -0.007 0.000 2.398 185 V HA 0.307 4.428 4.120 0.001 0.000 0.286 185 V C -0.480 175.597 176.094 -0.029 0.000 1.026 185 V CA -0.477 61.819 62.300 -0.008 0.000 0.868 185 V CB 1.093 32.921 31.823 0.009 0.000 0.982 185 V HN 0.939 nan 8.190 nan 0.000 0.443 186 C N 7.383 126.655 119.300 -0.047 0.000 2.242 186 C HA 0.448 4.908 4.460 0.001 0.000 0.317 186 C C -2.331 172.624 174.990 -0.060 0.000 1.087 186 C CA -1.486 57.489 59.018 -0.072 0.000 1.535 186 C CB -0.072 27.597 27.740 -0.118 0.000 1.893 186 C HN 0.618 nan 8.230 nan 0.000 0.426 187 P HA 0.335 nan 4.420 nan 0.000 0.278 187 P C 0.481 177.742 177.300 -0.065 0.000 1.238 187 P CA 0.502 63.586 63.100 -0.027 0.000 0.794 187 P CB 0.901 32.602 31.700 0.001 0.000 0.955 188 G N 1.134 109.896 108.800 -0.063 0.000 2.829 188 G HA2 0.283 4.244 3.960 0.001 0.000 0.173 188 G HA3 0.283 4.244 3.960 0.001 0.000 0.173 188 G C -0.796 174.000 174.900 -0.173 0.000 1.476 188 G CA -0.593 44.414 45.100 -0.156 0.000 1.072 188 G HN 0.343 nan 8.290 nan 0.000 0.577 189 F N 0.509 120.485 119.950 0.044 0.000 2.494 189 F HA 0.402 4.930 4.527 0.001 0.000 0.369 189 F C 0.674 176.621 175.800 0.245 0.000 1.098 189 F CA 0.009 58.075 58.000 0.110 0.000 1.154 189 F CB 1.136 40.106 39.000 -0.050 0.000 1.103 189 F HN 0.136 nan 8.300 nan 0.000 0.549 190 V N 3.442 123.585 119.914 0.382 0.000 2.555 190 V HA 0.491 4.612 4.120 0.001 0.000 0.302 190 V C -0.393 175.802 176.094 0.168 0.000 1.038 190 V CA -0.836 61.633 62.300 0.283 0.000 0.887 190 V CB 1.823 33.725 31.823 0.132 0.000 0.991 190 V HN 0.609 nan 8.190 nan 0.000 0.434 191 E N 4.267 124.486 120.200 0.031 0.000 1.985 191 E HA 0.416 4.766 4.350 0.001 0.000 0.268 191 E C 0.079 176.611 176.600 -0.113 0.000 1.219 191 E CA 0.556 56.819 56.400 -0.229 0.000 0.942 191 E CB -0.169 29.388 29.700 -0.239 0.000 1.045 191 E HN 1.083 nan 8.360 nan 0.000 0.413 192 T N 0.881 115.373 114.554 -0.103 0.000 2.865 192 T HA 0.472 4.822 4.350 0.001 0.000 0.294 192 T C -1.994 172.671 174.700 -0.059 0.000 1.119 192 T CA -1.900 60.168 62.100 -0.053 0.000 1.007 192 T CB 1.447 70.307 68.868 -0.013 0.000 1.225 192 T HN -0.033 nan 8.240 nan 0.000 0.515 193 P HA -0.070 nan 4.420 nan 0.000 0.216 193 P C 1.701 178.986 177.300 -0.024 0.000 1.150 193 P CA 1.036 64.118 63.100 -0.030 0.000 0.843 193 P CB -0.028 31.661 31.700 -0.018 0.000 0.787 194 M N -0.953 118.638 119.600 -0.016 0.000 2.296 194 M HA -0.088 4.393 4.480 0.001 0.000 0.265 194 M C 1.768 178.065 176.300 -0.006 0.000 1.064 194 M CA 1.606 56.901 55.300 -0.009 0.000 1.109 194 M CB -0.286 32.314 32.600 0.000 0.000 1.396 194 M HN -0.127 nan 8.290 nan 0.000 0.430 195 A N 0.219 123.031 122.820 -0.012 0.000 2.019 195 A HA -0.003 4.317 4.320 0.001 0.000 0.219 195 A C 2.225 179.804 177.584 -0.010 0.000 1.164 195 A CA 1.604 53.645 52.037 0.008 0.000 0.644 195 A CB -0.845 18.099 19.000 -0.093 0.000 0.805 195 A HN 0.655 nan 8.150 nan 0.000 0.449 196 A N -0.661 122.139 122.820 -0.033 0.000 1.929 196 A HA 0.023 4.344 4.320 0.001 0.000 0.216 196 A C 2.414 179.992 177.584 -0.010 0.000 1.176 196 A CA 1.748 53.773 52.037 -0.021 0.000 0.628 196 A CB -0.679 18.309 19.000 -0.019 0.000 0.816 196 A HN 0.430 nan 8.150 nan 0.000 0.444 197 S N -0.055 115.639 115.700 -0.010 0.000 2.356 197 S HA -0.157 4.314 4.470 0.001 0.000 0.223 197 S C 1.993 176.584 174.600 -0.015 0.000 1.032 197 S CA 1.688 59.882 58.200 -0.011 0.000 1.005 197 S CB -0.778 62.415 63.200 -0.012 0.000 0.867 197 S HN 0.883 nan 8.310 nan 0.000 0.449 198 V N 0.432 120.340 119.914 -0.010 0.000 2.913 198 V HA 0.092 4.213 4.120 0.001 0.000 0.260 198 V C 1.045 177.133 176.094 -0.010 0.000 1.098 198 V CA 0.825 63.119 62.300 -0.010 0.000 1.121 198 V CB -0.980 30.847 31.823 0.008 0.000 0.714 198 V HN 0.214 nan 8.190 nan 0.000 0.487 199 R N 1.989 122.478 120.500 -0.018 0.000 2.586 199 R HA 0.048 4.389 4.340 0.001 0.000 0.346 199 R C 0.295 176.536 176.300 -0.099 0.000 1.044 199 R CA 0.131 56.191 56.100 -0.067 0.000 1.004 199 R CB -0.041 30.209 30.300 -0.083 0.000 0.968 199 R HN 0.593 nan 8.270 nan 0.000 0.438 215 D N -0.849 119.602 120.400 0.086 0.000 2.672 215 D HA 0.144 4.785 4.640 0.001 0.000 0.321 215 D C 1.724 178.001 176.300 -0.039 0.000 1.496 215 D CA 0.143 54.162 54.000 0.030 0.000 0.901 215 D CB 0.567 41.398 40.800 0.053 0.000 1.441 215 D HN -0.029 nan 8.370 nan 0.000 0.423 216 R N 0.378 120.834 120.500 -0.073 0.000 2.140 216 R HA 0.156 4.497 4.340 0.001 0.000 0.213 216 R C 1.957 178.154 176.300 -0.172 0.000 1.059 216 R CA 0.189 56.227 56.100 -0.103 0.000 1.000 216 R CB 0.262 30.503 30.300 -0.099 0.000 0.910 216 R HN 0.158 nan 8.270 nan 0.000 0.455 217 I N 1.233 121.655 120.570 -0.247 0.000 2.406 217 I HA -0.179 3.991 4.170 0.001 0.000 0.249 217 I C 2.084 177.910 176.117 -0.484 0.000 1.122 217 I CA 1.511 62.553 61.300 -0.430 0.000 1.431 217 I CB -0.245 37.427 38.000 -0.547 0.000 1.087 217 I HN 0.169 nan 8.210 nan 0.000 0.424 218 T N -1.450 112.877 114.554 -0.379 0.000 2.951 218 T HA 0.017 4.368 4.350 0.001 0.000 0.268 218 T C 1.912 176.496 174.700 -0.193 0.000 1.073 218 T CA 0.802 62.703 62.100 -0.332 0.000 1.134 218 T CB -0.729 68.007 68.868 -0.220 0.000 0.884 218 T HN 0.265 nan 8.240 nan 0.000 0.479 219 A N 1.714 124.446 122.820 -0.146 0.000 2.066 219 A HA 0.108 4.428 4.320 0.001 0.000 0.218 219 A C 2.511 180.044 177.584 -0.084 0.000 1.157 219 A CA 0.616 52.599 52.037 -0.090 0.000 0.670 219 A CB -0.481 18.479 19.000 -0.066 0.000 0.804 219 A HN 0.513 nan 8.150 nan 0.000 0.453 220 R N -0.714 119.714 120.500 -0.119 0.000 2.200 220 R HA 0.081 4.422 4.340 0.001 0.000 0.208 220 R C -0.168 176.106 176.300 -0.043 0.000 1.033 220 R CA 0.285 56.339 56.100 -0.078 0.000 1.000 220 R CB -0.105 30.137 30.300 -0.095 0.000 0.906 220 R HN 0.304 nan 8.270 nan 0.000 0.462 221 V N 3.120 122.988 119.914 -0.077 0.000 2.455 221 V HA 0.055 4.176 4.120 0.001 0.000 0.273 221 V C -1.486 174.598 176.094 -0.017 0.000 1.045 221 V CA -1.152 61.136 62.300 -0.021 0.000 0.976 221 V CB 1.392 33.186 31.823 -0.050 0.000 0.993 221 V HN 0.010 nan 8.190 nan 0.000 0.475 222 P HA -0.211 nan 4.420 nan 0.000 0.216 222 P C 1.526 178.825 177.300 -0.001 0.000 1.157 222 P CA 1.582 64.684 63.100 0.003 0.000 0.880 222 P CB 0.022 31.730 31.700 0.012 0.000 0.791 223 I N -5.158 115.413 120.570 0.002 0.000 3.334 223 I HA 0.202 4.373 4.170 0.001 0.000 0.282 223 I C 1.241 177.355 176.117 -0.006 0.000 1.313 223 I CA 0.797 62.098 61.300 0.002 0.000 1.396 223 I CB -1.286 36.721 38.000 0.011 0.000 1.054 223 I HN 0.064 nan 8.210 nan 0.000 0.495 224 G N 2.572 111.359 108.800 -0.022 0.000 2.179 224 G HA2 -0.313 3.647 3.960 0.001 0.000 0.257 224 G HA3 -0.313 3.647 3.960 0.001 0.000 0.257 224 G C 0.230 175.107 174.900 -0.040 0.000 1.010 224 G CA 0.635 45.713 45.100 -0.036 0.000 0.736 224 G HN 0.909 nan 8.290 nan 0.000 0.513 225 R N -2.732 117.742 120.500 -0.043 0.000 2.747 225 R HA 0.654 4.994 4.340 0.001 0.000 0.272 225 R C -0.855 175.432 176.300 -0.022 0.000 1.032 225 R CA -1.290 54.802 56.100 -0.014 0.000 0.896 225 R CB 0.732 31.060 30.300 0.047 0.000 1.253 225 R HN 0.063 nan 8.270 nan 0.000 0.461 226 Y N 0.418 120.741 120.300 0.037 0.000 2.336 226 Y HA 0.261 4.811 4.550 0.001 0.000 0.331 226 Y C 0.518 176.455 175.900 0.062 0.000 1.211 226 Y CA -0.063 58.077 58.100 0.067 0.000 1.346 226 Y CB 1.408 39.902 38.460 0.057 0.000 1.271 226 Y HN 0.244 nan 8.280 nan 0.000 0.538 227 V N 4.428 124.497 119.914 0.258 0.000 2.686 227 V HA 0.071 4.191 4.120 0.001 0.000 0.295 227 V C 0.076 176.257 176.094 0.144 0.000 1.055 227 V CA -0.859 61.534 62.300 0.155 0.000 1.050 227 V CB 0.952 32.847 31.823 0.119 0.000 0.984 227 V HN 0.612 nan 8.190 nan 0.000 0.482 228 Q N 4.731 124.586 119.800 0.092 0.000 2.259 228 Q HA 0.250 4.591 4.340 0.001 0.000 0.249 228 Q C -1.667 174.363 176.000 0.050 0.000 0.914 228 Q CA -1.889 53.953 55.803 0.064 0.000 0.904 228 Q CB 1.399 30.165 28.738 0.047 0.000 1.213 228 Q HN 0.393 nan 8.270 nan 0.000 0.428 229 P HA -0.188 nan 4.420 nan 0.000 0.218 229 P C 1.276 178.592 177.300 0.027 0.000 1.148 229 P CA 1.699 64.817 63.100 0.030 0.000 0.822 229 P CB 0.237 31.948 31.700 0.019 0.000 0.784 230 S N -0.647 115.068 115.700 0.025 0.000 2.442 230 S HA -0.178 4.293 4.470 0.001 0.000 0.236 230 S C 1.783 176.398 174.600 0.025 0.000 1.007 230 S CA 1.118 59.331 58.200 0.022 0.000 0.965 230 S CB -1.043 62.169 63.200 0.019 0.000 0.773 230 S HN 0.261 nan 8.310 nan 0.000 0.504 231 E N 0.627 120.844 120.200 0.029 0.000 2.216 231 E HA 0.011 4.362 4.350 0.001 0.000 0.192 231 E C 1.950 178.567 176.600 0.029 0.000 0.988 231 E CA 0.893 57.310 56.400 0.028 0.000 0.834 231 E CB -0.143 29.576 29.700 0.032 0.000 0.772 231 E HN 0.422 nan 8.360 nan 0.000 0.479 232 V N 1.168 121.101 119.914 0.031 0.000 2.453 232 V HA -0.158 3.963 4.120 0.001 0.000 0.247 232 V C 2.244 178.358 176.094 0.032 0.000 1.048 232 V CA 1.653 63.971 62.300 0.030 0.000 1.049 232 V CB -0.384 31.456 31.823 0.029 0.000 0.672 232 V HN 0.281 nan 8.190 nan 0.000 0.457 233 A N -0.170 122.668 122.820 0.030 0.000 2.015 233 A HA -0.194 4.126 4.320 0.001 0.000 0.219 233 A C 2.141 179.747 177.584 0.038 0.000 1.163 233 A CA 1.756 53.811 52.037 0.030 0.000 0.646 233 A CB -0.358 18.655 19.000 0.023 0.000 0.806 233 A HN 0.530 nan 8.150 nan 0.000 0.448 234 E N -0.594 119.629 120.200 0.039 0.000 2.072 234 E HA -0.184 4.166 4.350 0.001 0.000 0.191 234 E C 1.862 178.510 176.600 0.079 0.000 0.985 234 E CA 1.615 58.044 56.400 0.048 0.000 0.801 234 E CB -0.315 29.405 29.700 0.033 0.000 0.750 234 E HN 0.492 nan 8.360 nan 0.000 0.452 235 M N -0.434 119.210 119.600 0.073 0.000 2.086 235 M HA -0.113 4.367 4.480 0.001 0.000 0.261 235 M C 1.857 178.240 176.300 0.138 0.000 1.067 235 M CA 1.465 56.832 55.300 0.113 0.000 1.116 235 M CB -0.420 32.224 32.600 0.072 0.000 1.348 235 M HN 0.077 nan 8.290 nan 0.000 0.407 236 V N 0.757 120.718 119.914 0.077 0.000 2.343 236 V HA -0.237 3.883 4.120 0.001 0.000 0.247 236 V C 2.643 178.760 176.094 0.038 0.000 1.051 236 V CA 1.810 64.139 62.300 0.047 0.000 1.036 236 V CB -1.913 29.927 31.823 0.029 0.000 0.654 236 V HN 0.663 nan 8.190 nan 0.000 0.451 237 A N -0.581 122.272 122.820 0.053 0.000 1.940 237 A HA -0.279 4.042 4.320 0.001 0.000 0.219 237 A C 2.173 179.792 177.584 0.058 0.000 1.176 237 A CA 2.200 54.263 52.037 0.043 0.000 0.631 237 A CB -0.757 18.273 19.000 0.049 0.000 0.814 237 A HN 0.691 nan 8.150 nan 0.000 0.446 238 Y N 0.602 120.901 120.300 -0.003 0.000 2.114 238 Y HA -0.144 4.407 4.550 0.001 0.000 0.284 238 Y C 1.858 177.755 175.900 -0.005 0.000 1.143 238 Y CA 1.804 59.901 58.100 -0.004 0.000 1.135 238 Y CB -0.561 37.897 38.460 -0.003 0.000 0.980 238 Y HN 0.183 nan 8.280 nan 0.000 0.499 239 L N -0.405 120.625 121.223 -0.321 0.000 2.187 239 L HA -0.221 4.120 4.340 0.001 0.000 0.213 239 L C 2.229 178.941 176.870 -0.263 0.000 1.100 239 L CA 1.058 55.666 54.840 -0.387 0.000 0.765 239 L CB -0.527 41.457 42.059 -0.124 0.000 0.904 239 L HN 0.285 nan 8.230 nan 0.000 0.437 240 I N -0.339 120.135 120.570 -0.160 0.000 2.617 240 I HA -0.018 4.153 4.170 0.001 0.000 0.256 240 I C 1.733 177.783 176.117 -0.111 0.000 1.167 240 I CA 0.284 61.521 61.300 -0.105 0.000 1.469 240 I CB -0.654 37.314 38.000 -0.055 0.000 1.098 240 I HN 0.067 nan 8.210 nan 0.000 0.436 241 G N 0.804 109.524 108.800 -0.133 0.000 2.636 241 G HA2 0.148 4.109 3.960 0.001 0.000 0.246 241 G HA3 0.148 4.109 3.960 0.001 0.000 0.246 241 G C -1.445 173.390 174.900 -0.109 0.000 1.216 241 G CA -0.483 44.558 45.100 -0.099 0.000 0.854 241 G HN 0.144 nan 8.290 nan 0.000 0.572 242 P HA -0.064 nan 4.420 nan 0.000 0.221 242 P C 1.698 178.966 177.300 -0.053 0.000 1.150 242 P CA 1.375 64.442 63.100 -0.054 0.000 0.800 242 P CB 0.058 31.739 31.700 -0.032 0.000 0.787 243 G N 0.176 108.949 108.800 -0.044 0.000 2.625 243 G HA2 0.003 3.963 3.960 0.001 0.000 0.214 243 G HA3 0.003 3.963 3.960 0.001 0.000 0.214 243 G C 1.309 176.182 174.900 -0.044 0.000 1.132 243 G CA 0.576 45.667 45.100 -0.014 0.000 0.782 243 G HN 0.430 nan 8.290 nan 0.000 0.538 244 A N 0.007 122.731 122.820 -0.161 0.000 2.545 244 A HA 0.730 5.051 4.320 0.001 0.000 0.277 244 A C 2.058 179.550 177.584 -0.153 0.000 1.301 244 A CA 0.867 52.752 52.037 -0.253 0.000 0.935 244 A CB 0.038 18.632 19.000 -0.676 0.000 1.093 244 A HN 0.400 nan 8.150 nan 0.000 0.519 245 A N -0.188 122.577 122.820 -0.091 0.000 2.067 245 A HA 0.212 4.533 4.320 0.001 0.000 0.219 245 A C 2.092 179.649 177.584 -0.044 0.000 1.158 245 A CA 1.558 53.556 52.037 -0.064 0.000 0.661 245 A CB -0.357 18.616 19.000 -0.045 0.000 0.801 245 A HN 1.073 nan 8.150 nan 0.000 0.452 246 A N -0.789 122.013 122.820 -0.030 0.000 2.208 246 A HA 0.408 4.729 4.320 0.001 0.000 0.209 246 A C 0.595 178.176 177.584 -0.006 0.000 1.161 246 A CA 0.330 52.360 52.037 -0.011 0.000 0.782 246 A CB -0.179 18.825 19.000 0.006 0.000 0.816 246 A HN 0.245 nan 8.150 nan 0.000 0.477 247 V N 0.596 120.498 119.914 -0.020 0.000 2.364 247 V HA 0.572 4.692 4.120 0.001 0.000 0.272 247 V C 0.089 176.167 176.094 -0.026 0.000 1.036 247 V CA 0.105 62.401 62.300 -0.007 0.000 0.880 247 V CB 0.779 32.604 31.823 0.003 0.000 0.991 247 V HN 0.327 nan 8.190 nan 0.000 0.460 248 T N 3.324 117.869 114.554 -0.016 0.000 2.885 248 T HA 0.566 4.917 4.350 0.001 0.000 0.322 248 T C 0.118 174.805 174.700 -0.022 0.000 1.387 248 T CA 0.663 62.747 62.100 -0.026 0.000 1.041 248 T CB 1.491 70.339 68.868 -0.034 0.000 1.287 248 T HN 1.978 nan 8.240 nan 0.000 0.491 249 A N 2.087 124.887 122.820 -0.032 0.000 2.860 249 A HA -0.104 4.217 4.320 0.001 0.000 0.267 249 A C 0.195 177.769 177.584 -0.017 0.000 1.421 249 A CA 1.259 53.276 52.037 -0.034 0.000 0.831 249 A CB -1.964 17.016 19.000 -0.034 0.000 1.041 249 A HN 0.691 nan 8.150 nan 0.000 0.623 250 Q N -1.203 118.591 119.800 -0.010 0.000 2.297 250 Q HA 0.766 5.107 4.340 0.001 0.000 0.269 250 Q C -0.146 175.850 176.000 -0.007 0.000 1.051 250 Q CA 0.143 55.946 55.803 0.001 0.000 0.869 250 Q CB 1.939 30.686 28.738 0.015 0.000 1.346 250 Q HN 1.305 nan 8.270 nan 0.000 0.457 251 A N 2.064 124.876 122.820 -0.014 0.000 2.545 251 A HA 0.548 4.869 4.320 0.001 0.000 0.300 251 A C -1.088 176.470 177.584 -0.044 0.000 1.252 251 A CA -0.504 51.510 52.037 -0.038 0.000 0.753 251 A CB 0.109 19.069 19.000 -0.068 0.000 1.144 251 A HN 0.426 nan 8.150 nan 0.000 0.457 252 L N 1.843 123.053 121.223 -0.023 0.000 2.307 252 L HA 0.429 4.770 4.340 0.001 0.000 0.282 252 L C -0.069 176.779 176.870 -0.038 0.000 1.051 252 L CA -0.248 54.581 54.840 -0.018 0.000 0.804 252 L CB 0.959 43.032 42.059 0.024 0.000 1.197 252 L HN 0.574 nan 8.230 nan 0.000 0.431 253 N N 1.227 119.897 118.700 -0.051 0.000 2.456 253 N HA 0.521 5.261 4.740 0.001 0.000 0.288 253 N C -0.863 174.628 175.510 -0.032 0.000 1.059 253 N CA -0.429 52.587 53.050 -0.057 0.000 0.946 253 N CB 1.919 40.356 38.487 -0.083 0.000 1.150 253 N HN 0.278 nan 8.380 nan 0.000 0.479 254 V N 1.521 121.420 119.914 -0.024 0.000 2.320 254 V HA 0.136 4.256 4.120 0.001 0.000 0.257 254 V C 0.353 176.445 176.094 -0.004 0.000 0.996 254 V CA -0.595 61.701 62.300 -0.006 0.000 0.928 254 V CB -0.233 31.594 31.823 0.006 0.000 1.169 254 V HN 1.030 nan 8.190 nan 0.000 0.475 255 C N -1.000 118.295 119.300 -0.009 0.000 3.336 255 C HA 0.585 5.045 4.460 0.001 0.000 0.291 255 C C 1.716 176.720 174.990 0.024 0.000 1.363 255 C CA -0.073 58.943 59.018 -0.003 0.000 1.737 255 C CB -0.463 27.259 27.740 -0.030 0.000 2.274 255 C HN 1.092 nan 8.230 nan 0.000 0.663 256 G N 0.956 109.769 108.800 0.022 0.000 2.203 256 G HA2 0.232 4.192 3.960 0.001 0.000 0.263 256 G HA3 0.232 4.192 3.960 0.001 0.000 0.263 256 G C 1.196 176.109 174.900 0.021 0.000 1.012 256 G CA 0.902 46.017 45.100 0.026 0.000 0.749 256 G HN 2.245 nan 8.290 nan 0.000 0.512 257 G N -2.017 106.792 108.800 0.014 0.000 2.176 257 G HA2 -0.135 3.825 3.960 0.001 0.000 0.232 257 G HA3 -0.135 3.825 3.960 0.001 0.000 0.232 257 G C 1.087 176.000 174.900 0.022 0.000 0.986 257 G CA 0.850 45.959 45.100 0.015 0.000 0.643 257 G HN 1.442 nan 8.290 nan 0.000 0.522 258 L N 1.461 122.700 121.223 0.028 0.000 2.093 258 L HA 0.425 4.766 4.340 0.001 0.000 0.208 258 L C 1.941 178.820 176.870 0.015 0.000 1.085 258 L CA 2.150 57.015 54.840 0.041 0.000 0.755 258 L CB -0.452 41.643 42.059 0.061 0.000 0.904 258 L HN 0.466 nan 8.230 nan 0.000 0.435 259 G N -0.821 107.967 108.800 -0.019 0.000 2.370 259 G HA2 0.076 4.036 3.960 0.001 0.000 0.272 259 G HA3 0.076 4.036 3.960 0.001 0.000 0.272 259 G C 0.370 175.261 174.900 -0.014 0.000 1.208 259 G CA -0.387 44.681 45.100 -0.054 0.000 0.856 259 G HN 0.221 nan 8.290 nan 0.000 0.500 260 N N 0.186 118.905 118.700 0.032 0.000 2.424 260 N HA 0.085 4.826 4.740 0.001 0.000 0.178 260 N C -0.043 175.582 175.510 0.191 0.000 1.060 260 N CA 0.663 53.781 53.050 0.114 0.000 0.901 260 N CB 0.187 38.772 38.487 0.163 0.000 0.979 260 N HN 0.792 nan 8.380 nan 0.000 0.451 261 Y N 0.000 120.302 120.300 0.003 0.000 2.660 261 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 261 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 261 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758