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 1v94_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPcTTEELSP PPGGSLVEYS GGSLRVPDNP VVAFIRGDGV GPEVVESALK DATA SEQUENCE VVDAAVKKVY GGSRRIVWWE LLAGHLAREK cGELLPKATL EGIRLARVAL DATA SEQUENCE KGPLETPVGT GYRSLNVAIR QALDLYANIR PVRYYGQPAP HKYADRVDMV DATA SEQUENCE IFRENTEDVY AGIEWPHDSP EAARIRRFLA EEFGISIRED AGIGVKPISR DATA SEQUENCE FATRRLMERA LEWALRNGNT VVTIMHKGNI MKYTEGAFMR WAYEVALEKF DATA SEQUENCE REHVVTEQEV QEKYGGVRPE GKILVNDRIA DNMLQQIITR PWDYQVIVAP DATA SEQUENCE NLNGDYISDA ASALVGGIGM AAGMNMGDGI AVAEPVHGTA PKYAGKDLIN DATA SEQUENCE PSAEILSASL LIGEFMGWRE VKSIVEYAIR KAVQSKKVTQ DLARHMPGVQ DATA SEQUENCE PLRTSEYTET LIAYIDEADL NEVLAGKRG 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.282 177.300 -0.030 0.000 1.155 7 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 7 P CB 0.000 31.631 31.700 -0.116 0.000 0.726 8 P HA 0.246 nan 4.420 nan 0.000 0.280 8 P C -0.122 177.146 177.300 -0.054 0.000 1.244 8 P CA -0.225 62.865 63.100 -0.018 0.000 0.784 8 P CB 1.494 33.209 31.700 0.024 0.000 0.913 9 c N 1.134 119.716 118.600 -0.030 0.000 2.964 9 c HA 0.141 4.709 4.570 -0.003 0.000 0.358 9 c C 1.347 175.423 174.090 -0.025 0.000 1.289 9 c CA 0.886 57.193 56.329 -0.037 0.000 1.856 9 c CB -0.078 42.415 42.510 -0.028 0.000 2.488 9 c HN 0.707 nan 8.230 nan 0.000 0.604 10 T N -2.766 111.784 114.554 -0.007 0.000 2.910 10 T HA 0.327 4.675 4.350 -0.003 0.000 0.287 10 T C 0.773 175.483 174.700 0.017 0.000 1.050 10 T CA -0.025 62.076 62.100 0.002 0.000 1.011 10 T CB 1.112 69.984 68.868 0.007 0.000 1.195 10 T HN 0.005 nan 8.240 nan 0.000 0.540 11 T N 1.246 115.812 114.554 0.021 0.000 2.674 11 T HA -0.114 4.234 4.350 -0.003 0.000 0.265 11 T C 1.962 176.691 174.700 0.049 0.000 1.039 11 T CA 1.703 63.825 62.100 0.037 0.000 1.150 11 T CB -0.441 68.445 68.868 0.030 0.000 0.864 11 T HN 0.864 nan 8.240 nan 0.000 0.427 12 E N 2.084 122.306 120.200 0.037 0.000 2.209 12 E HA -0.228 4.120 4.350 -0.003 0.000 0.196 12 E C 1.571 178.200 176.600 0.048 0.000 0.993 12 E CA 1.261 57.684 56.400 0.037 0.000 0.819 12 E CB -0.455 29.261 29.700 0.026 0.000 0.745 12 E HN 0.623 nan 8.360 nan 0.000 0.477 13 E N 0.725 120.957 120.200 0.053 0.000 2.358 13 E HA 0.094 4.442 4.350 -0.003 0.000 0.195 13 E C 0.504 177.177 176.600 0.122 0.000 1.010 13 E CA -0.192 56.249 56.400 0.068 0.000 0.856 13 E CB 0.029 29.759 29.700 0.050 0.000 0.795 13 E HN 0.234 nan 8.360 nan 0.000 0.504 14 L N 1.769 123.081 121.223 0.149 0.000 2.615 14 L HA 0.010 4.348 4.340 -0.003 0.000 0.271 14 L C 0.174 177.188 176.870 0.241 0.000 1.183 14 L CA 0.254 55.269 54.840 0.291 0.000 0.933 14 L CB 0.334 42.558 42.059 0.274 0.000 1.199 14 L HN -0.073 nan 8.230 nan 0.000 0.487 15 S N 5.236 121.103 115.700 0.278 0.000 2.609 15 S HA 0.398 4.866 4.470 -0.003 0.000 0.250 15 S C -2.508 171.824 174.600 -0.447 0.000 1.112 15 S CA -1.077 57.093 58.200 -0.051 0.000 1.102 15 S CB 1.247 64.448 63.200 0.001 0.000 1.124 15 S HN 0.246 nan 8.310 nan 0.000 0.460 16 P HA 0.157 nan 4.420 nan 0.000 0.262 16 P C -2.277 174.641 177.300 -0.636 0.000 1.182 16 P CA -0.581 61.696 63.100 -1.371 0.000 0.761 16 P CB -0.028 31.109 31.700 -0.938 0.000 0.795 17 P HA 0.078 nan 4.420 nan 0.000 0.270 17 P C -2.477 174.753 177.300 -0.116 0.000 1.221 17 P CA -0.897 62.109 63.100 -0.155 0.000 0.788 17 P CB -0.752 30.947 31.700 -0.000 0.000 0.904 18 P HA 0.188 nan 4.420 nan 0.000 0.271 18 P C 0.914 178.200 177.300 -0.023 0.000 1.216 18 P CA 0.967 64.045 63.100 -0.036 0.000 0.771 18 P CB -0.011 31.682 31.700 -0.011 0.000 0.864 19 G N 1.526 110.309 108.800 -0.029 0.000 2.176 19 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.232 19 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.232 19 G C 0.412 175.298 174.900 -0.024 0.000 0.986 19 G CA -0.293 44.797 45.100 -0.016 0.000 0.643 19 G HN 0.915 nan 8.290 nan 0.000 0.522 20 G N -0.743 108.027 108.800 -0.050 0.000 2.473 20 G HA2 0.708 4.666 3.960 -0.003 0.000 0.321 20 G HA3 0.708 4.666 3.960 -0.003 0.000 0.321 20 G C -0.563 174.295 174.900 -0.070 0.000 1.200 20 G CA 0.358 45.423 45.100 -0.058 0.000 0.963 20 G HN 0.798 nan 8.290 nan 0.000 0.483 21 S N -0.475 115.193 115.700 -0.054 0.000 2.526 21 S HA 0.504 4.972 4.470 -0.003 0.000 0.293 21 S C -0.125 174.447 174.600 -0.047 0.000 1.092 21 S CA -0.502 57.669 58.200 -0.048 0.000 0.980 21 S CB 1.478 64.663 63.200 -0.025 0.000 1.048 21 S HN 0.495 nan 8.310 nan 0.000 0.483 22 L N 2.312 123.509 121.223 -0.043 0.000 2.416 22 L HA 0.287 4.625 4.340 -0.003 0.000 0.272 22 L C 0.065 176.935 176.870 0.000 0.000 1.161 22 L CA -0.626 54.201 54.840 -0.021 0.000 0.845 22 L CB 0.254 42.307 42.059 -0.011 0.000 1.119 22 L HN 0.329 nan 8.230 nan 0.000 0.464 23 V N 3.018 122.936 119.914 0.008 0.000 2.843 23 V HA 0.029 4.147 4.120 -0.003 0.000 0.305 23 V C 0.321 176.444 176.094 0.048 0.000 1.065 23 V CA 0.031 62.339 62.300 0.013 0.000 1.116 23 V CB 1.064 32.891 31.823 0.005 0.000 0.968 23 V HN 0.758 nan 8.190 nan 0.000 0.487 24 E N 1.816 122.051 120.200 0.059 0.000 2.277 24 E HA 0.452 4.800 4.350 -0.003 0.000 0.266 24 E C -1.711 174.993 176.600 0.173 0.000 0.901 24 E CA -0.720 55.737 56.400 0.095 0.000 0.782 24 E CB 2.382 32.115 29.700 0.056 0.000 1.228 24 E HN 0.593 nan 8.360 nan 0.000 0.424 25 Y N 1.955 122.267 120.300 0.020 0.000 2.526 25 Y HA 0.309 4.858 4.550 -0.002 0.000 0.328 25 Y C -1.173 174.741 175.900 0.024 0.000 0.995 25 Y CA -0.808 57.307 58.100 0.024 0.000 1.304 25 Y CB 0.716 39.207 38.460 0.053 0.000 1.096 25 Y HN 0.460 nan 8.280 nan 0.000 0.499 26 S N 3.077 118.654 115.700 -0.206 0.000 2.536 26 S HA 0.902 5.370 4.470 -0.003 0.000 0.298 26 S C 0.495 174.904 174.600 -0.318 0.000 1.083 26 S CA -0.160 57.906 58.200 -0.223 0.000 0.995 26 S CB 1.691 64.834 63.200 -0.095 0.000 1.058 26 S HN 1.518 nan 8.310 nan 0.000 0.488 27 G N 1.620 110.262 108.800 -0.263 0.000 2.582 27 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.288 27 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.288 27 G C 0.587 175.279 174.900 -0.347 0.000 1.247 27 G CA 0.112 45.081 45.100 -0.218 0.000 0.972 27 G HN 1.975 nan 8.290 nan 0.000 0.557 28 G N -0.150 108.524 108.800 -0.209 0.000 3.605 28 G HA2 0.615 4.573 3.960 -0.003 0.000 0.277 28 G HA3 0.615 4.573 3.960 -0.003 0.000 0.277 28 G C 0.415 175.307 174.900 -0.014 0.000 1.093 28 G CA 1.517 46.537 45.100 -0.134 0.000 0.821 28 G HN 1.794 nan 8.290 nan 0.000 0.532 29 S N -0.551 115.091 115.700 -0.096 0.000 2.568 29 S HA 0.719 5.188 4.470 -0.003 0.000 0.293 29 S C -1.049 173.633 174.600 0.137 0.000 1.089 29 S CA -0.865 57.367 58.200 0.052 0.000 0.945 29 S CB 2.516 65.716 63.200 -0.000 0.000 1.077 29 S HN 0.046 nan 8.310 nan 0.000 0.485 30 L N 1.873 123.177 121.223 0.136 0.000 2.305 30 L HA 0.509 4.847 4.340 -0.003 0.000 0.281 30 L C -0.126 176.753 176.870 0.016 0.000 1.085 30 L CA -0.159 54.735 54.840 0.091 0.000 0.813 30 L CB 0.617 42.575 42.059 -0.169 0.000 1.157 30 L HN 0.751 nan 8.230 nan 0.000 0.436 31 R N 4.571 125.092 120.500 0.035 0.000 2.275 31 R HA 0.512 4.850 4.340 -0.003 0.000 0.326 31 R C -1.312 174.993 176.300 0.008 0.000 0.973 31 R CA -0.731 55.378 56.100 0.015 0.000 0.854 31 R CB 1.308 31.619 30.300 0.019 0.000 1.156 31 R HN 0.382 nan 8.270 nan 0.000 0.487 32 V N 5.493 125.413 119.914 0.010 0.000 2.328 32 V HA 0.284 4.402 4.120 -0.003 0.000 0.278 32 V C -1.385 174.763 176.094 0.090 0.000 1.021 32 V CA -1.674 60.637 62.300 0.019 0.000 0.838 32 V CB 1.104 32.919 31.823 -0.013 0.000 0.999 32 V HN 0.670 nan 8.190 nan 0.000 0.447 33 P HA 0.303 nan 4.420 nan 0.000 0.274 33 P C -0.124 177.290 177.300 0.190 0.000 1.256 33 P CA -0.367 62.783 63.100 0.083 0.000 0.795 33 P CB 1.333 33.055 31.700 0.037 0.000 1.038 34 D N -0.488 119.990 120.400 0.130 0.000 2.347 34 D HA -0.057 4.581 4.640 -0.003 0.000 0.215 34 D C 0.619 177.033 176.300 0.190 0.000 0.976 34 D CA 0.939 55.023 54.000 0.140 0.000 0.884 34 D CB -0.189 40.586 40.800 -0.041 0.000 0.915 34 D HN 0.463 nan 8.370 nan 0.000 0.526 35 N N 0.329 119.102 118.700 0.121 0.000 2.696 35 N HA 0.117 4.855 4.740 -0.003 0.000 0.308 35 N C -2.956 172.568 175.510 0.023 0.000 1.915 35 N CA -1.297 51.798 53.050 0.075 0.000 0.906 35 N CB 0.846 39.351 38.487 0.030 0.000 1.284 35 N HN -0.042 nan 8.380 nan 0.000 0.488 36 P HA 0.048 nan 4.420 nan 0.000 0.271 36 P C 0.171 177.386 177.300 -0.142 0.000 1.220 36 P CA -0.165 62.883 63.100 -0.086 0.000 0.768 36 P CB 1.559 33.148 31.700 -0.184 0.000 0.848 37 V N 4.944 124.800 119.914 -0.097 0.000 2.555 37 V HA 0.107 4.225 4.120 -0.003 0.000 0.286 37 V C 0.618 176.684 176.094 -0.047 0.000 1.044 37 V CA 0.108 62.370 62.300 -0.063 0.000 1.026 37 V CB 1.284 33.079 31.823 -0.047 0.000 0.981 37 V HN 0.311 nan 8.190 nan 0.000 0.480 38 V N 4.873 124.750 119.914 -0.062 0.000 2.482 38 V HA 0.628 4.746 4.120 -0.003 0.000 0.295 38 V C 0.343 176.608 176.094 0.285 0.000 1.026 38 V CA -0.683 61.593 62.300 -0.040 0.000 0.856 38 V CB 1.665 33.214 31.823 -0.456 0.000 1.001 38 V HN 1.000 nan 8.190 nan 0.000 0.424 39 A N 5.404 128.404 122.820 0.300 0.000 2.386 39 A HA 0.854 5.172 4.320 -0.003 0.000 0.248 39 A C -0.604 177.210 177.584 0.383 0.000 1.082 39 A CA 0.030 52.219 52.037 0.252 0.000 0.789 39 A CB 0.243 19.239 19.000 -0.007 0.000 1.025 39 A HN 1.305 nan 8.150 nan 0.000 0.490 40 F N -0.741 119.290 119.950 0.134 0.000 2.608 40 F HA 0.769 5.294 4.527 -0.003 0.000 0.309 40 F C -1.278 174.509 175.800 -0.022 0.000 1.103 40 F CA -1.235 56.824 58.000 0.098 0.000 0.954 40 F CB 1.249 40.329 39.000 0.134 0.000 1.267 40 F HN 0.323 nan 8.300 nan 0.000 0.444 41 I N 4.470 125.068 120.570 0.047 0.000 2.410 41 I HA 0.423 4.591 4.170 -0.003 0.000 0.286 41 I C 0.782 176.936 176.117 0.061 0.000 1.009 41 I CA -0.756 60.502 61.300 -0.071 0.000 1.111 41 I CB 2.148 40.096 38.000 -0.085 0.000 1.262 41 I HN 0.781 nan 8.210 nan 0.000 0.443 42 R N 3.717 124.255 120.500 0.063 0.000 2.096 42 R HA 0.059 4.397 4.340 -0.003 0.000 0.235 42 R C 1.262 177.611 176.300 0.081 0.000 1.127 42 R CA 0.821 56.987 56.100 0.109 0.000 0.968 42 R CB -0.228 30.135 30.300 0.105 0.000 0.861 42 R HN 0.962 nan 8.270 nan 0.000 0.440 43 G N 0.904 109.734 108.800 0.051 0.000 2.553 43 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.242 43 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.242 43 G C -1.035 173.982 174.900 0.195 0.000 1.277 43 G CA -0.002 45.145 45.100 0.078 0.000 0.910 43 G HN 0.287 nan 8.290 nan 0.000 0.576 44 D N 0.412 120.893 120.400 0.134 0.000 2.450 44 D HA 0.618 5.256 4.640 -0.003 0.000 0.238 44 D C 1.181 177.479 176.300 -0.005 0.000 1.020 44 D CA 1.066 55.109 54.000 0.072 0.000 1.010 44 D CB 0.842 41.662 40.800 0.034 0.000 1.342 44 D HN 1.839 nan 8.370 nan 0.000 0.530 45 G N 0.034 108.774 108.800 -0.099 0.000 2.629 45 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.313 45 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.313 45 G C 1.137 176.030 174.900 -0.012 0.000 1.217 45 G CA 1.287 46.355 45.100 -0.054 0.000 0.994 45 G HN 0.954 nan 8.290 nan 0.000 0.549 46 V N 0.202 120.127 119.914 0.019 0.000 3.510 46 V HA 0.421 4.539 4.120 -0.003 0.000 0.270 46 V C 2.665 178.791 176.094 0.052 0.000 1.201 46 V CA 1.764 64.082 62.300 0.029 0.000 1.166 46 V CB -0.853 30.972 31.823 0.003 0.000 0.825 46 V HN 1.823 nan 8.190 nan 0.000 0.484 47 G N 1.445 110.286 108.800 0.068 0.000 2.599 47 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.219 47 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.219 47 G C -0.040 174.901 174.900 0.069 0.000 1.193 47 G CA 1.596 46.743 45.100 0.078 0.000 0.778 47 G HN 0.584 nan 8.290 nan 0.000 0.589 48 P HA -0.079 nan 4.420 nan 0.000 0.215 48 P C 1.700 179.021 177.300 0.035 0.000 1.157 48 P CA 1.688 64.834 63.100 0.076 0.000 0.874 48 P CB -0.058 31.703 31.700 0.102 0.000 0.790 49 E N -0.671 119.548 120.200 0.032 0.000 2.038 49 E HA -0.168 4.180 4.350 -0.003 0.000 0.195 49 E C 1.956 178.559 176.600 0.005 0.000 1.000 49 E CA 1.889 58.298 56.400 0.016 0.000 0.803 49 E CB -0.746 28.966 29.700 0.021 0.000 0.750 49 E HN 0.146 nan 8.360 nan 0.000 0.448 50 V N -1.460 118.465 119.914 0.019 0.000 2.515 50 V HA -0.143 3.975 4.120 -0.003 0.000 0.250 50 V C 2.147 178.230 176.094 -0.018 0.000 1.058 50 V CA 1.112 63.425 62.300 0.020 0.000 1.064 50 V CB -0.486 31.376 31.823 0.066 0.000 0.675 50 V HN 0.050 nan 8.190 nan 0.000 0.461 51 V N 2.254 122.151 119.914 -0.028 0.000 2.307 51 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 51 V C 2.878 178.850 176.094 -0.202 0.000 1.045 51 V CA 2.474 64.719 62.300 -0.091 0.000 1.024 51 V CB -0.688 31.121 31.823 -0.024 0.000 0.651 51 V HN 0.893 nan 8.190 nan 0.000 0.449 52 E N -0.015 120.092 120.200 -0.154 0.000 2.204 52 E HA -0.225 4.124 4.350 -0.003 0.000 0.195 52 E C 2.246 178.736 176.600 -0.185 0.000 0.990 52 E CA 1.606 57.882 56.400 -0.206 0.000 0.821 52 E CB -0.408 29.223 29.700 -0.116 0.000 0.750 52 E HN 0.477 nan 8.360 nan 0.000 0.477 53 S N 0.383 116.014 115.700 -0.114 0.000 2.355 53 S HA -0.087 4.381 4.470 -0.003 0.000 0.222 53 S C 2.156 176.689 174.600 -0.111 0.000 1.031 53 S CA 1.159 59.311 58.200 -0.080 0.000 0.993 53 S CB -0.412 62.779 63.200 -0.015 0.000 0.859 53 S HN 0.496 nan 8.310 nan 0.000 0.453 54 A N 2.104 124.845 122.820 -0.131 0.000 1.883 54 A HA 0.004 4.323 4.320 -0.003 0.000 0.217 54 A C 2.248 179.699 177.584 -0.221 0.000 1.186 54 A CA 1.637 53.593 52.037 -0.135 0.000 0.624 54 A CB -0.984 17.939 19.000 -0.128 0.000 0.822 54 A HN 0.587 nan 8.150 nan 0.000 0.444 55 L N -0.830 120.121 121.223 -0.454 0.000 2.012 55 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 55 L C 2.634 179.343 176.870 -0.269 0.000 1.073 55 L CA 2.132 56.567 54.840 -0.676 0.000 0.748 55 L CB -0.744 40.665 42.059 -1.083 0.000 0.891 55 L HN 0.420 nan 8.230 nan 0.000 0.431 56 K N -0.210 120.070 120.400 -0.201 0.000 2.026 56 K HA -0.130 4.188 4.320 -0.003 0.000 0.208 56 K C 2.071 178.652 176.600 -0.032 0.000 1.048 56 K CA 1.231 57.464 56.287 -0.090 0.000 0.929 56 K CB -0.252 32.196 32.500 -0.087 0.000 0.713 56 K HN 0.087 nan 8.250 nan 0.000 0.439 57 V N 1.066 120.955 119.914 -0.043 0.000 2.295 57 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 57 V C 2.292 178.415 176.094 0.048 0.000 1.049 57 V CA 1.533 63.826 62.300 -0.012 0.000 1.024 57 V CB -0.351 31.452 31.823 -0.032 0.000 0.648 57 V HN 0.090 nan 8.190 nan 0.000 0.447 58 V N 0.156 120.120 119.914 0.084 0.000 2.295 58 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 58 V C 2.310 178.538 176.094 0.223 0.000 1.049 58 V CA 2.194 64.605 62.300 0.184 0.000 1.024 58 V CB -0.759 31.243 31.823 0.298 0.000 0.648 58 V HN 0.530 nan 8.190 nan 0.000 0.447 59 D N 0.553 121.094 120.400 0.235 0.000 2.133 59 D HA -0.168 4.470 4.640 -0.003 0.000 0.195 59 D C 2.212 178.600 176.300 0.148 0.000 0.997 59 D CA 1.792 55.934 54.000 0.236 0.000 0.840 59 D CB -0.397 40.534 40.800 0.219 0.000 0.947 59 D HN 0.445 nan 8.370 nan 0.000 0.452 60 A N 0.743 123.621 122.820 0.096 0.000 1.933 60 A HA -0.017 4.301 4.320 -0.003 0.000 0.218 60 A C 2.284 179.902 177.584 0.056 0.000 1.175 60 A CA 2.175 54.248 52.037 0.060 0.000 0.628 60 A CB -0.666 18.353 19.000 0.032 0.000 0.814 60 A HN 0.241 nan 8.150 nan 0.000 0.444 61 A N -0.512 122.352 122.820 0.073 0.000 1.855 61 A HA 0.004 4.322 4.320 -0.003 0.000 0.215 61 A C 2.233 179.830 177.584 0.023 0.000 1.191 61 A CA 1.744 53.812 52.037 0.052 0.000 0.613 61 A CB -1.079 17.973 19.000 0.086 0.000 0.829 61 A HN 0.376 nan 8.150 nan 0.000 0.442 62 V N 0.506 120.494 119.914 0.123 0.000 2.252 62 V HA -0.331 3.788 4.120 -0.003 0.000 0.249 62 V C 2.610 178.749 176.094 0.074 0.000 1.056 62 V CA 2.600 65.006 62.300 0.177 0.000 1.022 62 V CB -0.694 31.346 31.823 0.360 0.000 0.641 62 V HN 0.731 nan 8.190 nan 0.000 0.445 63 K N 0.156 120.605 120.400 0.081 0.000 2.063 63 K HA -0.288 4.031 4.320 -0.003 0.000 0.208 63 K C 2.221 178.816 176.600 -0.007 0.000 1.048 63 K CA 2.053 58.370 56.287 0.050 0.000 0.928 63 K CB -0.151 32.382 32.500 0.056 0.000 0.713 63 K HN 0.292 nan 8.250 nan 0.000 0.442 64 K N 0.638 121.017 120.400 -0.034 0.000 2.057 64 K HA -0.106 4.212 4.320 -0.003 0.000 0.207 64 K C 1.825 178.342 176.600 -0.137 0.000 1.049 64 K CA 1.739 57.988 56.287 -0.064 0.000 0.931 64 K CB -0.126 32.347 32.500 -0.045 0.000 0.714 64 K HN 0.213 nan 8.250 nan 0.000 0.440 65 V N -2.025 117.723 119.914 -0.277 0.000 3.235 65 V HA 0.085 4.203 4.120 -0.003 0.000 0.259 65 V C 0.765 176.564 176.094 -0.491 0.000 1.133 65 V CA 0.662 62.694 62.300 -0.448 0.000 1.128 65 V CB -0.620 30.803 31.823 -0.667 0.000 0.757 65 V HN 0.158 nan 8.190 nan 0.000 0.469 66 Y N 1.685 121.925 120.300 -0.100 0.000 2.636 66 Y HA 0.672 5.220 4.550 -0.003 0.000 0.260 66 Y C 1.917 177.754 175.900 -0.104 0.000 1.177 66 Y CA -1.144 56.869 58.100 -0.146 0.000 1.209 66 Y CB -0.025 38.281 38.460 -0.257 0.000 1.166 66 Y HN 0.340 nan 8.280 nan 0.000 0.531 67 G N 0.683 109.498 108.800 0.024 0.000 2.361 67 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.294 67 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.294 67 G C 1.415 176.327 174.900 0.020 0.000 1.004 67 G CA 0.772 45.879 45.100 0.012 0.000 0.870 67 G HN 1.178 nan 8.290 nan 0.000 0.510 68 G N -1.599 107.222 108.800 0.036 0.000 2.205 68 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.261 68 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.261 68 G C 1.793 176.705 174.900 0.020 0.000 0.980 68 G CA 1.666 46.786 45.100 0.033 0.000 0.632 68 G HN 2.263 nan 8.290 nan 0.000 0.533 69 S N -0.482 115.220 115.700 0.004 0.000 2.423 69 S HA 0.186 4.655 4.470 -0.003 0.000 0.231 69 S C 1.165 175.727 174.600 -0.063 0.000 1.014 69 S CA 1.156 59.334 58.200 -0.036 0.000 0.965 69 S CB 0.160 63.321 63.200 -0.066 0.000 0.785 69 S HN 0.700 nan 8.310 nan 0.000 0.495 70 R N 1.104 121.563 120.500 -0.069 0.000 2.778 70 R HA 0.724 5.062 4.340 -0.003 0.000 0.277 70 R C -0.557 175.789 176.300 0.077 0.000 0.977 70 R CA -0.852 55.191 56.100 -0.096 0.000 0.950 70 R CB 1.511 31.504 30.300 -0.511 0.000 1.165 70 R HN 0.522 nan 8.270 nan 0.000 0.474 71 R N 1.460 122.066 120.500 0.176 0.000 2.644 71 R HA 0.331 4.670 4.340 -0.003 0.000 0.257 71 R C -1.466 174.929 176.300 0.158 0.000 1.082 71 R CA -0.749 55.464 56.100 0.188 0.000 0.927 71 R CB 0.789 31.158 30.300 0.114 0.000 1.258 71 R HN 0.450 nan 8.270 nan 0.000 0.459 72 I N 2.280 122.887 120.570 0.062 0.000 2.472 72 I HA 0.263 4.431 4.170 -0.003 0.000 0.290 72 I C -0.145 175.810 176.117 -0.269 0.000 1.016 72 I CA -1.188 59.964 61.300 -0.246 0.000 1.348 72 I CB 1.976 39.581 38.000 -0.659 0.000 1.417 72 I HN 0.328 nan 8.210 nan 0.000 0.521 73 V N 5.482 125.235 119.914 -0.268 0.000 2.293 73 V HA 0.179 4.298 4.120 -0.003 0.000 0.275 73 V C -0.708 175.347 176.094 -0.064 0.000 1.021 73 V CA -0.586 61.661 62.300 -0.088 0.000 0.815 73 V CB 0.143 31.945 31.823 -0.034 0.000 1.025 73 V HN 0.552 nan 8.190 nan 0.000 0.448 74 W N 4.124 125.543 121.300 0.197 0.000 2.253 74 W HA 0.335 4.994 4.660 -0.003 0.000 0.322 74 W C -0.167 176.671 176.519 0.532 0.000 1.342 74 W CA 0.017 57.569 57.345 0.344 0.000 1.218 74 W CB 0.678 30.243 29.460 0.174 0.000 1.205 74 W HN 0.638 nan 8.180 nan 0.000 0.551 75 W N 5.891 127.513 121.300 0.536 0.000 2.424 75 W HA 0.338 4.996 4.660 -0.003 0.000 0.318 75 W C -0.619 175.864 176.519 -0.060 0.000 1.016 75 W CA -2.230 55.251 57.345 0.228 0.000 1.268 75 W CB 0.611 30.133 29.460 0.104 0.000 1.297 75 W HN 0.408 nan 8.180 nan 0.000 0.428 76 E N 5.414 125.433 120.200 -0.301 0.000 2.316 76 E HA 0.382 4.731 4.350 -0.003 0.000 0.275 76 E C -0.984 175.148 176.600 -0.779 0.000 1.029 76 E CA 0.021 55.786 56.400 -1.058 0.000 0.871 76 E CB 0.604 29.841 29.700 -0.772 0.000 1.022 76 E HN 0.594 nan 8.360 nan 0.000 0.418 77 L N 4.419 125.188 121.223 -0.756 0.000 2.333 77 L HA 0.524 4.862 4.340 -0.003 0.000 0.263 77 L C -0.668 175.967 176.870 -0.392 0.000 1.014 77 L CA -1.210 53.290 54.840 -0.567 0.000 0.820 77 L CB 1.523 43.237 42.059 -0.575 0.000 1.352 77 L HN 0.542 nan 8.230 nan 0.000 0.421 78 L N 1.489 122.541 121.223 -0.286 0.000 2.334 78 L HA 0.911 5.249 4.340 -0.003 0.000 0.276 78 L C -0.429 176.342 176.870 -0.164 0.000 1.014 78 L CA -0.521 54.191 54.840 -0.213 0.000 0.815 78 L CB 1.908 43.857 42.059 -0.183 0.000 1.268 78 L HN 0.714 nan 8.230 nan 0.000 0.428 79 A N 1.777 124.515 122.820 -0.137 0.000 2.555 79 A HA 0.814 5.132 4.320 -0.003 0.000 0.297 79 A C -0.171 177.374 177.584 -0.066 0.000 1.060 79 A CA 0.178 52.157 52.037 -0.096 0.000 0.710 79 A CB 1.434 20.381 19.000 -0.088 0.000 1.282 79 A HN 1.108 nan 8.150 nan 0.000 0.399 80 G N 1.889 110.665 108.800 -0.040 0.000 2.466 80 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.218 80 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.218 80 G C 0.848 175.759 174.900 0.020 0.000 1.237 80 G CA 0.743 45.853 45.100 0.016 0.000 0.954 80 G HN 2.420 nan 8.290 nan 0.000 0.580 81 H N 0.926 119.980 119.070 -0.027 0.000 2.457 81 H HA 0.064 4.618 4.556 -0.003 0.000 0.297 81 H C 2.591 177.905 175.328 -0.022 0.000 1.092 81 H CA 1.916 57.951 56.048 -0.021 0.000 1.309 81 H CB -0.323 29.430 29.762 -0.014 0.000 1.382 81 H HN 0.427 nan 8.280 nan 0.000 0.535 82 L N 0.281 121.096 121.223 -0.680 0.000 2.313 82 L HA 0.074 4.412 4.340 -0.003 0.000 0.214 82 L C 2.953 179.689 176.870 -0.224 0.000 1.119 82 L CA 0.675 55.226 54.840 -0.482 0.000 0.809 82 L CB -0.300 41.475 42.059 -0.473 0.000 0.933 82 L HN 0.367 nan 8.230 nan 0.000 0.449 83 A N 0.035 122.753 122.820 -0.171 0.000 1.975 83 A HA -0.135 4.184 4.320 -0.003 0.000 0.215 83 A C 2.406 179.945 177.584 -0.075 0.000 1.170 83 A CA 0.825 52.795 52.037 -0.113 0.000 0.656 83 A CB -0.326 18.614 19.000 -0.100 0.000 0.821 83 A HN 0.302 nan 8.150 nan 0.000 0.449 84 R N 0.141 120.606 120.500 -0.059 0.000 2.075 84 R HA -0.131 4.207 4.340 -0.003 0.000 0.232 84 R C 1.850 178.134 176.300 -0.028 0.000 1.126 84 R CA 1.777 57.860 56.100 -0.029 0.000 0.963 84 R CB -0.261 30.038 30.300 -0.001 0.000 0.858 84 R HN 0.613 nan 8.270 nan 0.000 0.435 85 E N 0.110 120.287 120.200 -0.038 0.000 2.072 85 E HA -0.203 4.145 4.350 -0.003 0.000 0.191 85 E C 1.931 178.510 176.600 -0.034 0.000 0.985 85 E CA 1.409 57.792 56.400 -0.028 0.000 0.801 85 E CB 0.063 29.745 29.700 -0.031 0.000 0.750 85 E HN 0.267 nan 8.360 nan 0.000 0.452 86 K N -0.160 120.209 120.400 -0.052 0.000 2.128 86 K HA 0.003 4.321 4.320 -0.003 0.000 0.202 86 K C 1.647 178.225 176.600 -0.037 0.000 1.050 86 K CA 1.000 57.261 56.287 -0.044 0.000 0.966 86 K CB 0.229 32.694 32.500 -0.057 0.000 0.759 86 K HN 0.152 nan 8.250 nan 0.000 0.454 87 c N -0.326 118.247 118.600 -0.044 0.000 2.865 87 c HA 0.369 4.937 4.570 -0.003 0.000 0.280 87 c C 1.317 175.391 174.090 -0.027 0.000 1.255 87 c CA 0.026 56.334 56.329 -0.036 0.000 1.705 87 c CB 0.039 42.521 42.510 -0.046 0.000 2.080 87 c HN 0.783 nan 8.230 nan 0.000 0.591 88 G N 1.826 110.610 108.800 -0.026 0.000 2.141 88 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.242 88 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.242 88 G C -0.210 174.680 174.900 -0.018 0.000 0.982 88 G CA 0.526 45.616 45.100 -0.018 0.000 0.662 88 G HN 0.760 nan 8.290 nan 0.000 0.527 89 E N -1.128 119.057 120.200 -0.025 0.000 2.392 89 E HA 0.619 4.967 4.350 -0.003 0.000 0.279 89 E C 0.827 177.408 176.600 -0.031 0.000 0.964 89 E CA -1.057 55.329 56.400 -0.024 0.000 0.777 89 E CB 0.503 30.189 29.700 -0.024 0.000 1.249 89 E HN 0.025 nan 8.360 nan 0.000 0.449 90 L N 0.527 121.734 121.223 -0.026 0.000 2.093 90 L HA 0.027 4.366 4.340 -0.003 0.000 0.208 90 L C 0.924 177.769 176.870 -0.042 0.000 1.085 90 L CA 0.977 55.800 54.840 -0.029 0.000 0.755 90 L CB -0.058 41.989 42.059 -0.019 0.000 0.904 90 L HN 0.481 nan 8.230 nan 0.000 0.435 91 L N 1.394 122.593 121.223 -0.041 0.000 2.481 91 L HA 0.446 4.784 4.340 -0.003 0.000 0.255 91 L C -2.495 174.346 176.870 -0.049 0.000 1.192 91 L CA -1.836 52.974 54.840 -0.050 0.000 0.924 91 L CB 0.818 42.851 42.059 -0.044 0.000 1.179 91 L HN -0.229 nan 8.230 nan 0.000 0.491 92 P HA 0.128 nan 4.420 nan 0.000 0.271 92 P C 0.162 177.432 177.300 -0.051 0.000 1.216 92 P CA -0.258 62.811 63.100 -0.051 0.000 0.776 92 P CB 1.056 32.721 31.700 -0.058 0.000 0.881 93 K N 2.338 122.716 120.400 -0.036 0.000 2.113 93 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 93 K C 1.962 178.540 176.600 -0.036 0.000 1.047 93 K CA 1.888 58.157 56.287 -0.029 0.000 0.928 93 K CB -1.119 31.372 32.500 -0.015 0.000 0.716 93 K HN 0.575 nan 8.250 nan 0.000 0.446 94 A N 0.927 123.723 122.820 -0.040 0.000 2.024 94 A HA -0.163 4.156 4.320 -0.003 0.000 0.220 94 A C 2.277 179.804 177.584 -0.096 0.000 1.164 94 A CA 2.175 54.184 52.037 -0.045 0.000 0.643 94 A CB -0.777 18.200 19.000 -0.039 0.000 0.806 94 A HN 0.335 nan 8.150 nan 0.000 0.451 95 T N 0.259 114.743 114.554 -0.117 0.000 2.812 95 T HA -0.017 4.331 4.350 -0.003 0.000 0.264 95 T C 1.794 176.410 174.700 -0.140 0.000 1.042 95 T CA 1.336 63.334 62.100 -0.170 0.000 1.140 95 T CB -0.312 68.463 68.868 -0.156 0.000 0.870 95 T HN 0.403 nan 8.240 nan 0.000 0.445 96 L N 0.754 121.924 121.223 -0.089 0.000 2.056 96 L HA -0.068 4.270 4.340 -0.003 0.000 0.207 96 L C 2.667 179.512 176.870 -0.043 0.000 1.078 96 L CA 1.404 56.206 54.840 -0.063 0.000 0.749 96 L CB -0.625 41.409 42.059 -0.041 0.000 0.901 96 L HN 0.328 nan 8.230 nan 0.000 0.433 97 E N 0.217 120.400 120.200 -0.029 0.000 2.153 97 E HA -0.150 4.199 4.350 -0.003 0.000 0.194 97 E C 2.250 178.866 176.600 0.027 0.000 0.988 97 E CA 0.978 57.383 56.400 0.009 0.000 0.811 97 E CB -0.293 29.422 29.700 0.023 0.000 0.746 97 E HN 0.556 nan 8.360 nan 0.000 0.466 98 G N 1.399 110.174 108.800 -0.041 0.000 2.402 98 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.216 98 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.216 98 G C 1.609 176.485 174.900 -0.040 0.000 1.162 98 G CA 0.488 45.534 45.100 -0.091 0.000 0.777 98 G HN 0.112 nan 8.290 nan 0.000 0.539 99 I N 0.012 120.529 120.570 -0.087 0.000 2.252 99 I HA -0.099 4.069 4.170 -0.003 0.000 0.245 99 I C 2.793 178.922 176.117 0.020 0.000 1.102 99 I CA 0.980 62.255 61.300 -0.041 0.000 1.385 99 I CB -0.213 37.744 38.000 -0.072 0.000 1.064 99 I HN 0.102 nan 8.210 nan 0.000 0.414 100 R N 0.879 121.392 120.500 0.021 0.000 2.120 100 R HA -0.200 4.138 4.340 -0.003 0.000 0.234 100 R C 2.282 178.629 176.300 0.078 0.000 1.123 100 R CA 1.318 57.441 56.100 0.039 0.000 0.975 100 R CB -0.103 30.218 30.300 0.035 0.000 0.866 100 R HN 0.245 nan 8.270 nan 0.000 0.446 101 L N 0.131 121.425 121.223 0.119 0.000 2.068 101 L HA 0.081 4.419 4.340 -0.003 0.000 0.204 101 L C 2.166 179.135 176.870 0.164 0.000 1.076 101 L CA 2.072 57.005 54.840 0.154 0.000 0.753 101 L CB -0.535 41.660 42.059 0.227 0.000 0.910 101 L HN 0.159 nan 8.230 nan 0.000 0.439 102 A N -1.197 121.760 122.820 0.228 0.000 2.014 102 A HA -0.074 4.244 4.320 -0.003 0.000 0.218 102 A C 1.723 179.379 177.584 0.120 0.000 1.163 102 A CA 1.137 53.296 52.037 0.203 0.000 0.652 102 A CB -0.248 18.937 19.000 0.307 0.000 0.808 102 A HN 0.569 nan 8.150 nan 0.000 0.449 103 R N -2.985 117.573 120.500 0.096 0.000 3.862 103 R HA -0.181 4.158 4.340 -0.003 0.000 0.470 103 R C -0.258 176.087 176.300 0.074 0.000 0.879 103 R CA 1.194 57.339 56.100 0.075 0.000 1.508 103 R CB -2.595 27.765 30.300 0.100 0.000 2.170 103 R HN 0.958 nan 8.270 nan 0.000 0.496 104 V N -3.583 116.373 119.914 0.069 0.000 2.733 104 V HA 0.951 5.069 4.120 -0.003 0.000 0.306 104 V C -0.557 175.566 176.094 0.047 0.000 1.084 104 V CA -0.313 62.014 62.300 0.046 0.000 0.905 104 V CB 2.219 34.092 31.823 0.084 0.000 1.010 104 V HN 0.266 nan 8.190 nan 0.000 0.424 105 A N 4.214 127.049 122.820 0.024 0.000 2.574 105 A HA 0.914 5.232 4.320 -0.003 0.000 0.297 105 A C -1.665 175.973 177.584 0.091 0.000 1.062 105 A CA -0.661 51.422 52.037 0.076 0.000 0.686 105 A CB 2.015 21.023 19.000 0.013 0.000 1.285 105 A HN 1.792 nan 8.150 nan 0.000 0.403 106 L N 1.765 123.102 121.223 0.190 0.000 2.333 106 L HA 0.796 5.134 4.340 -0.003 0.000 0.280 106 L C -0.208 176.732 176.870 0.116 0.000 1.004 106 L CA -0.152 54.782 54.840 0.157 0.000 0.820 106 L CB 1.319 43.520 42.059 0.237 0.000 1.247 106 L HN 0.785 nan 8.230 nan 0.000 0.416 107 K N 3.238 123.662 120.400 0.040 0.000 2.435 107 K HA 0.908 5.226 4.320 -0.003 0.000 0.251 107 K C -0.399 176.200 176.600 -0.002 0.000 0.954 107 K CA -0.798 55.500 56.287 0.019 0.000 0.820 107 K CB 1.791 34.278 32.500 -0.022 0.000 1.292 107 K HN 0.649 nan 8.250 nan 0.000 0.436 108 G N 1.157 109.963 108.800 0.010 0.000 2.522 108 G HA2 0.461 4.419 3.960 -0.003 0.000 0.304 108 G HA3 0.461 4.419 3.960 -0.003 0.000 0.304 108 G C -2.428 172.463 174.900 -0.015 0.000 1.210 108 G CA -1.721 43.382 45.100 0.006 0.000 0.960 108 G HN 0.540 nan 8.290 nan 0.000 0.497 109 P HA 0.186 nan 4.420 nan 0.000 0.270 109 P C -0.675 176.620 177.300 -0.008 0.000 1.223 109 P CA 0.035 63.120 63.100 -0.025 0.000 0.785 109 P CB 1.266 32.979 31.700 0.021 0.000 0.923 110 L N 0.723 121.925 121.223 -0.035 0.000 2.354 110 L HA 0.416 4.754 4.340 -0.003 0.000 0.269 110 L C 0.797 177.639 176.870 -0.046 0.000 1.005 110 L CA -0.949 53.875 54.840 -0.028 0.000 0.819 110 L CB 1.976 44.010 42.059 -0.042 0.000 1.311 110 L HN 0.373 nan 8.230 nan 0.000 0.423 111 E N 0.665 120.848 120.200 -0.028 0.000 2.313 111 E HA 0.102 4.450 4.350 -0.003 0.000 0.276 111 E C -0.586 175.981 176.600 -0.056 0.000 1.031 111 E CA -0.279 56.097 56.400 -0.040 0.000 0.857 111 E CB 1.385 31.073 29.700 -0.020 0.000 1.040 111 E HN 0.485 nan 8.360 nan 0.000 0.408 112 T N 4.888 119.394 114.554 -0.078 0.000 2.761 112 T HA 0.269 4.617 4.350 -0.003 0.000 0.296 112 T C -2.349 172.329 174.700 -0.037 0.000 0.934 112 T CA -1.735 60.317 62.100 -0.080 0.000 1.091 112 T CB 0.573 69.365 68.868 -0.127 0.000 0.896 112 T HN 0.206 nan 8.240 nan 0.000 0.515 113 P HA 0.082 nan 4.420 nan 0.000 0.261 113 P C -0.434 176.865 177.300 -0.003 0.000 1.183 113 P CA -0.334 62.759 63.100 -0.011 0.000 0.761 113 P CB 0.287 31.981 31.700 -0.011 0.000 0.785 114 V N 3.779 123.694 119.914 0.001 0.000 2.584 114 V HA 0.173 4.291 4.120 -0.003 0.000 0.303 114 V C 1.667 177.767 176.094 0.009 0.000 1.035 114 V CA 1.885 64.189 62.300 0.007 0.000 1.172 114 V CB -0.353 31.474 31.823 0.006 0.000 0.896 114 V HN 1.050 nan 8.190 nan 0.000 0.486 115 G N 3.534 112.342 108.800 0.014 0.000 2.157 115 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.239 115 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.239 115 G C 0.177 175.086 174.900 0.015 0.000 0.982 115 G CA 0.072 45.180 45.100 0.014 0.000 0.650 115 G HN 0.819 nan 8.290 nan 0.000 0.527 116 T N -0.209 114.355 114.554 0.017 0.000 2.927 116 T HA 0.657 5.005 4.350 -0.003 0.000 0.286 116 T C 0.791 175.512 174.700 0.036 0.000 1.040 116 T CA 0.033 62.144 62.100 0.019 0.000 1.010 116 T CB 1.824 70.697 68.868 0.009 0.000 1.177 116 T HN 1.169 nan 8.240 nan 0.000 0.546 117 G N 0.573 109.397 108.800 0.040 0.000 2.335 117 G HA2 0.351 4.309 3.960 -0.003 0.000 0.268 117 G HA3 0.351 4.309 3.960 -0.003 0.000 0.268 117 G C 0.036 175.013 174.900 0.129 0.000 1.228 117 G CA 0.082 45.224 45.100 0.071 0.000 0.968 117 G HN 0.637 nan 8.290 nan 0.000 0.459 118 Y N 2.016 122.313 120.300 -0.005 0.000 1.334 118 Y HA -0.373 4.175 4.550 -0.003 0.000 0.082 118 Y C 1.729 177.633 175.900 0.007 0.000 0.587 118 Y CA 1.662 59.764 58.100 0.003 0.000 0.227 118 Y CB -0.120 38.344 38.460 0.008 0.000 0.529 118 Y HN 0.574 nan 8.280 nan 0.000 0.831 119 R N 1.343 121.510 120.500 -0.556 0.000 4.559 119 R HA 0.138 4.476 4.340 -0.003 0.000 0.177 119 R C 1.580 177.795 176.300 -0.141 0.000 1.875 119 R CA 0.538 56.385 56.100 -0.423 0.000 1.509 119 R CB -0.673 29.299 30.300 -0.547 0.000 1.395 119 R HN 0.567 nan 8.270 nan 0.000 0.830 120 S N 0.489 116.148 115.700 -0.069 0.000 2.400 120 S HA -0.176 4.292 4.470 -0.003 0.000 0.232 120 S C 1.846 176.426 174.600 -0.034 0.000 1.025 120 S CA 0.842 59.029 58.200 -0.021 0.000 0.993 120 S CB -0.134 63.062 63.200 -0.006 0.000 0.808 120 S HN 0.473 nan 8.310 nan 0.000 0.478 121 L N 1.461 122.652 121.223 -0.053 0.000 2.046 121 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 121 L C 2.498 179.337 176.870 -0.053 0.000 1.077 121 L CA 1.383 56.193 54.840 -0.049 0.000 0.747 121 L CB -0.877 41.151 42.059 -0.053 0.000 0.896 121 L HN 0.331 nan 8.230 nan 0.000 0.432 122 N N -0.210 118.450 118.700 -0.066 0.000 2.142 122 N HA -0.131 4.607 4.740 -0.003 0.000 0.186 122 N C 1.893 177.377 175.510 -0.043 0.000 1.023 122 N CA 1.073 54.085 53.050 -0.063 0.000 0.852 122 N CB -0.573 37.867 38.487 -0.077 0.000 0.998 122 N HN 0.086 nan 8.380 nan 0.000 0.424 123 V N 1.592 121.492 119.914 -0.025 0.000 2.295 123 V HA -0.201 3.917 4.120 -0.003 0.000 0.246 123 V C 2.423 178.513 176.094 -0.007 0.000 1.049 123 V CA 1.838 64.138 62.300 -0.001 0.000 1.024 123 V CB -1.064 30.775 31.823 0.028 0.000 0.648 123 V HN 0.307 nan 8.190 nan 0.000 0.447 124 A N -0.140 122.672 122.820 -0.013 0.000 1.908 124 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 124 A C 2.182 179.753 177.584 -0.021 0.000 1.181 124 A CA 2.050 54.079 52.037 -0.013 0.000 0.627 124 A CB -0.562 18.428 19.000 -0.018 0.000 0.818 124 A HN 0.528 nan 8.150 nan 0.000 0.445 125 I N -1.003 119.546 120.570 -0.034 0.000 2.202 125 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 125 I C 2.782 178.874 176.117 -0.043 0.000 1.091 125 I CA 1.436 62.710 61.300 -0.045 0.000 1.368 125 I CB -0.382 37.582 38.000 -0.059 0.000 1.058 125 I HN 0.294 nan 8.210 nan 0.000 0.410 126 R N 0.474 120.949 120.500 -0.043 0.000 2.081 126 R HA -0.194 4.144 4.340 -0.003 0.000 0.235 126 R C 2.315 178.606 176.300 -0.015 0.000 1.131 126 R CA 1.419 57.493 56.100 -0.044 0.000 0.960 126 R CB -0.357 29.916 30.300 -0.045 0.000 0.856 126 R HN 0.508 nan 8.270 nan 0.000 0.436 127 Q N 0.027 119.827 119.800 0.001 0.000 2.083 127 Q HA -0.043 4.296 4.340 -0.003 0.000 0.198 127 Q C 2.248 178.260 176.000 0.020 0.000 0.969 127 Q CA 1.313 57.129 55.803 0.021 0.000 0.838 127 Q CB -0.096 28.656 28.738 0.022 0.000 0.900 127 Q HN 0.357 nan 8.270 nan 0.000 0.436 128 A N 0.770 123.593 122.820 0.005 0.000 1.972 128 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 128 A C 1.796 179.385 177.584 0.008 0.000 1.169 128 A CA 1.145 53.184 52.037 0.005 0.000 0.635 128 A CB -0.319 18.676 19.000 -0.007 0.000 0.810 128 A HN 0.296 nan 8.150 nan 0.000 0.446 129 L N -1.430 119.792 121.223 -0.002 0.000 2.640 129 L HA 0.157 4.495 4.340 -0.003 0.000 0.230 129 L C 0.329 177.206 176.870 0.012 0.000 1.123 129 L CA 0.275 55.111 54.840 -0.005 0.000 0.900 129 L CB -0.107 41.929 42.059 -0.039 0.000 1.146 129 L HN 0.371 nan 8.230 nan 0.000 0.484 130 D N 1.533 121.958 120.400 0.040 0.000 2.697 130 D HA -0.209 4.429 4.640 -0.003 0.000 0.238 130 D C -0.265 176.076 176.300 0.069 0.000 1.152 130 D CA 0.546 54.608 54.000 0.102 0.000 0.666 130 D CB -0.885 40.010 40.800 0.158 0.000 1.037 130 D HN 0.230 nan 8.370 nan 0.000 0.423 131 L N 1.915 123.118 121.223 -0.034 0.000 2.422 131 L HA 0.188 4.526 4.340 -0.003 0.000 0.256 131 L C 1.460 178.240 176.870 -0.148 0.000 1.202 131 L CA -0.803 53.928 54.840 -0.182 0.000 1.119 131 L CB -0.447 41.504 42.059 -0.179 0.000 1.383 131 L HN 0.273 nan 8.230 nan 0.000 0.411 132 Y N 0.457 120.739 120.300 -0.031 0.000 2.439 132 Y HA 0.253 4.801 4.550 -0.003 0.000 0.292 132 Y C 1.018 176.892 175.900 -0.044 0.000 1.130 132 Y CA -0.199 57.887 58.100 -0.024 0.000 1.254 132 Y CB -0.266 38.193 38.460 -0.001 0.000 1.000 132 Y HN 0.361 nan 8.280 nan 0.000 0.554 133 A N 2.053 124.706 122.820 -0.278 0.000 2.260 133 A HA 0.265 4.584 4.320 -0.003 0.000 0.314 133 A C -0.595 176.834 177.584 -0.258 0.000 1.257 133 A CA -0.763 51.181 52.037 -0.154 0.000 0.871 133 A CB 0.074 18.985 19.000 -0.148 0.000 1.166 133 A HN 0.530 nan 8.150 nan 0.000 0.522 134 N N 3.303 121.860 118.700 -0.238 0.000 2.425 134 N HA 0.455 5.193 4.740 -0.003 0.000 0.268 134 N C -1.274 173.982 175.510 -0.423 0.000 0.991 134 N CA -0.239 52.642 53.050 -0.282 0.000 0.931 134 N CB 0.618 38.975 38.487 -0.217 0.000 1.130 134 N HN 0.567 nan 8.380 nan 0.000 0.493 135 I N 3.469 123.747 120.570 -0.487 0.000 2.382 135 I HA 0.343 4.511 4.170 -0.003 0.000 0.286 135 I C -0.085 175.782 176.117 -0.416 0.000 1.002 135 I CA -0.631 60.260 61.300 -0.682 0.000 1.135 135 I CB 1.471 38.942 38.000 -0.882 0.000 1.288 135 I HN 0.333 nan 8.210 nan 0.000 0.448 136 R N 7.460 127.749 120.500 -0.352 0.000 2.412 136 R HA 0.396 4.734 4.340 -0.003 0.000 0.304 136 R C -2.688 173.533 176.300 -0.132 0.000 1.066 136 R CA -1.571 54.417 56.100 -0.187 0.000 0.923 136 R CB 1.813 32.037 30.300 -0.127 0.000 1.156 136 R HN 0.296 nan 8.270 nan 0.000 0.513 137 P HA 0.203 nan 4.420 nan 0.000 0.282 137 P C -0.670 176.676 177.300 0.076 0.000 1.249 137 P CA -0.451 62.670 63.100 0.035 0.000 0.806 137 P CB 1.808 33.592 31.700 0.140 0.000 0.984 138 V N 4.371 124.340 119.914 0.090 0.000 2.482 138 V HA 0.451 4.569 4.120 -0.003 0.000 0.295 138 V C 0.283 176.439 176.094 0.103 0.000 1.026 138 V CA -0.536 61.826 62.300 0.102 0.000 0.856 138 V CB 1.529 33.397 31.823 0.075 0.000 1.001 138 V HN 0.549 nan 8.190 nan 0.000 0.424 139 R N 2.716 123.273 120.500 0.094 0.000 2.867 139 R HA 0.537 4.875 4.340 -0.003 0.000 0.268 139 R C -1.689 174.539 176.300 -0.119 0.000 1.014 139 R CA -0.913 55.155 56.100 -0.054 0.000 0.946 139 R CB 2.658 32.826 30.300 -0.220 0.000 1.208 139 R HN 0.616 nan 8.270 nan 0.000 0.477 140 Y N 0.822 120.919 120.300 -0.339 0.000 2.331 140 Y HA 0.268 4.816 4.550 -0.003 0.000 0.338 140 Y C -0.477 175.162 175.900 -0.435 0.000 0.992 140 Y CA -0.871 57.086 58.100 -0.240 0.000 1.121 140 Y CB 0.719 39.132 38.460 -0.079 0.000 1.184 140 Y HN 0.524 nan 8.280 nan 0.000 0.469 141 Y N 3.688 123.707 120.300 -0.468 0.000 2.636 141 Y HA 0.328 4.876 4.550 -0.003 0.000 0.260 141 Y C 1.514 177.060 175.900 -0.590 0.000 1.177 141 Y CA -0.002 57.865 58.100 -0.388 0.000 1.209 141 Y CB 0.687 39.044 38.460 -0.170 0.000 1.166 141 Y HN 0.936 nan 8.280 nan 0.000 0.531 142 G N -0.032 108.020 108.800 -1.246 0.000 2.175 142 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.244 142 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.244 142 G C 0.392 175.074 174.900 -0.363 0.000 0.982 142 G CA 0.186 44.824 45.100 -0.770 0.000 0.641 142 G HN 0.371 nan 8.290 nan 0.000 0.527 143 Q N 1.253 120.863 119.800 -0.316 0.000 2.454 143 Q HA 0.425 4.763 4.340 -0.003 0.000 0.247 143 Q C -2.360 173.725 176.000 0.142 0.000 1.028 143 Q CA -1.261 54.530 55.803 -0.019 0.000 0.910 143 Q CB 0.618 29.365 28.738 0.014 0.000 1.276 143 Q HN 0.331 nan 8.270 nan 0.000 0.489 144 P HA 0.165 nan 4.420 nan 0.000 0.267 144 P C -1.323 175.962 177.300 -0.026 0.000 1.205 144 P CA 0.200 63.296 63.100 -0.007 0.000 0.765 144 P CB 0.695 32.313 31.700 -0.136 0.000 0.828 145 A N 5.304 128.119 122.820 -0.008 0.000 2.454 145 A HA 0.649 4.967 4.320 -0.003 0.000 0.302 145 A C -1.857 175.692 177.584 -0.059 0.000 1.079 145 A CA -1.167 50.865 52.037 -0.008 0.000 0.731 145 A CB 1.112 20.148 19.000 0.059 0.000 1.299 145 A HN 0.379 nan 8.150 nan 0.000 0.413 146 P HA 0.015 nan 4.420 nan 0.000 0.245 146 P C -0.168 177.144 177.300 0.021 0.000 1.206 146 P CA 0.729 63.814 63.100 -0.025 0.000 0.781 146 P CB 0.043 31.729 31.700 -0.024 0.000 0.994 147 H N 1.155 120.159 119.070 -0.110 0.000 2.552 147 H HA 0.260 4.814 4.556 -0.003 0.000 0.311 147 H C 1.177 176.387 175.328 -0.197 0.000 1.071 147 H CA -0.431 55.537 56.048 -0.133 0.000 1.307 147 H CB 1.046 30.755 29.762 -0.090 0.000 1.416 147 H HN -0.217 nan 8.280 nan 0.000 0.464 148 K N 3.526 123.744 120.400 -0.303 0.000 2.209 148 K HA -0.132 4.186 4.320 -0.003 0.000 0.204 148 K C 0.044 176.310 176.600 -0.558 0.000 1.048 148 K CA 1.148 57.152 56.287 -0.473 0.000 0.940 148 K CB 0.200 32.324 32.500 -0.626 0.000 0.729 148 K HN 0.527 nan 8.250 nan 0.000 0.451 149 Y N -0.314 119.605 120.300 -0.635 0.000 2.708 149 Y HA 0.315 4.864 4.550 -0.003 0.000 0.287 149 Y C 1.479 177.070 175.900 -0.515 0.000 1.145 149 Y CA -0.955 56.826 58.100 -0.533 0.000 1.249 149 Y CB -0.501 37.696 38.460 -0.438 0.000 1.152 149 Y HN -0.021 nan 8.280 nan 0.000 0.532 150 A N 0.652 123.236 122.820 -0.393 0.000 1.917 150 A HA -0.296 4.022 4.320 -0.003 0.000 0.219 150 A C 1.879 179.136 177.584 -0.544 0.000 1.182 150 A CA 2.302 54.076 52.037 -0.437 0.000 0.633 150 A CB -0.695 17.849 19.000 -0.760 0.000 0.819 150 A HN 0.580 nan 8.150 nan 0.000 0.448 151 D N -1.403 118.650 120.400 -0.577 0.000 2.351 151 D HA -0.123 4.515 4.640 -0.003 0.000 0.216 151 D C 1.563 177.877 176.300 0.023 0.000 0.968 151 D CA 1.135 55.035 54.000 -0.167 0.000 0.899 151 D CB -0.197 40.600 40.800 -0.005 0.000 0.907 151 D HN 0.334 nan 8.370 nan 0.000 0.514 152 R N -0.133 120.392 120.500 0.042 0.000 2.427 152 R HA 0.298 4.636 4.340 -0.003 0.000 0.262 152 R C -0.836 175.553 176.300 0.148 0.000 0.943 152 R CA -0.106 56.084 56.100 0.149 0.000 1.081 152 R CB 0.433 30.910 30.300 0.295 0.000 1.166 152 R HN 0.048 nan 8.270 nan 0.000 0.534 153 V N 1.375 121.354 119.914 0.108 0.000 2.311 153 V HA 0.255 4.373 4.120 -0.003 0.000 0.275 153 V C -0.743 175.419 176.094 0.112 0.000 1.022 153 V CA -0.603 61.770 62.300 0.121 0.000 0.830 153 V CB 1.305 33.208 31.823 0.133 0.000 1.012 153 V HN 0.073 nan 8.190 nan 0.000 0.452 154 D N 6.020 126.489 120.400 0.115 0.000 2.364 154 D HA 0.537 5.175 4.640 -0.003 0.000 0.251 154 D C -0.551 175.825 176.300 0.126 0.000 1.282 154 D CA -0.175 53.890 54.000 0.110 0.000 0.927 154 D CB 0.735 41.598 40.800 0.105 0.000 1.267 154 D HN 0.424 nan 8.370 nan 0.000 0.531 155 M N 0.783 120.455 119.600 0.120 0.000 2.719 155 M HA 0.612 5.090 4.480 -0.003 0.000 0.291 155 M C -1.042 175.320 176.300 0.104 0.000 1.264 155 M CA -1.432 53.938 55.300 0.118 0.000 0.811 155 M CB 2.783 35.438 32.600 0.093 0.000 1.756 155 M HN -0.041 nan 8.290 nan 0.000 0.464 156 V N 1.848 121.807 119.914 0.075 0.000 2.711 156 V HA 0.544 4.662 4.120 -0.003 0.000 0.304 156 V C -1.987 174.088 176.094 -0.033 0.000 1.097 156 V CA -0.551 61.739 62.300 -0.016 0.000 0.906 156 V CB 1.950 33.731 31.823 -0.070 0.000 1.015 156 V HN 0.686 nan 8.190 nan 0.000 0.427 157 I N 7.371 127.880 120.570 -0.102 0.000 2.321 157 I HA 0.449 4.617 4.170 -0.003 0.000 0.291 157 I C -0.443 175.570 176.117 -0.173 0.000 0.998 157 I CA 0.126 61.383 61.300 -0.072 0.000 1.227 157 I CB 1.296 39.250 38.000 -0.078 0.000 1.368 157 I HN 0.482 nan 8.210 nan 0.000 0.466 158 F N 6.145 125.990 119.950 -0.175 0.000 2.334 158 F HA 0.459 4.985 4.527 -0.002 0.000 0.367 158 F C 0.677 176.433 175.800 -0.073 0.000 1.115 158 F CA -0.451 57.457 58.000 -0.154 0.000 1.116 158 F CB 0.643 39.560 39.000 -0.140 0.000 1.230 158 F HN 0.361 nan 8.300 nan 0.000 0.484 159 R N 3.518 123.980 120.500 -0.064 0.000 2.338 159 R HA 0.212 4.550 4.340 -0.003 0.000 0.317 159 R C -0.334 175.957 176.300 -0.016 0.000 0.968 159 R CA -0.696 55.373 56.100 -0.051 0.000 0.849 159 R CB 1.021 31.235 30.300 -0.144 0.000 1.128 159 R HN 0.402 nan 8.270 nan 0.000 0.448 160 E N 3.430 123.661 120.200 0.052 0.000 2.351 160 E HA -0.095 4.253 4.350 -0.003 0.000 0.266 160 E C -0.831 175.750 176.600 -0.031 0.000 1.031 160 E CA 0.511 56.970 56.400 0.099 0.000 0.911 160 E CB 0.546 30.369 29.700 0.207 0.000 0.986 160 E HN 0.745 nan 8.360 nan 0.000 0.446 161 N N 3.030 121.721 118.700 -0.015 0.000 2.389 161 N HA 0.019 4.757 4.740 -0.003 0.000 0.260 161 N C 0.340 175.828 175.510 -0.036 0.000 1.191 161 N CA 0.340 53.328 53.050 -0.102 0.000 0.885 161 N CB 0.390 38.809 38.487 -0.113 0.000 1.162 161 N HN 0.460 nan 8.380 nan 0.000 0.512 162 T N -4.640 109.928 114.554 0.024 0.000 2.993 162 T HA 0.251 4.599 4.350 -0.003 0.000 0.260 162 T C 0.621 175.369 174.700 0.079 0.000 0.939 162 T CA -0.174 61.966 62.100 0.066 0.000 0.886 162 T CB 0.636 69.570 68.868 0.110 0.000 1.209 162 T HN 0.044 nan 8.240 nan 0.000 0.518 163 E N 0.822 121.068 120.200 0.076 0.000 2.762 163 E HA 0.482 4.830 4.350 -0.003 0.000 0.193 163 E C -0.740 175.922 176.600 0.103 0.000 0.700 163 E CA -0.907 55.551 56.400 0.096 0.000 1.196 163 E CB 0.447 30.218 29.700 0.119 0.000 1.804 163 E HN 0.135 nan 8.360 nan 0.000 0.381 164 D N -0.571 119.885 120.400 0.093 0.000 3.856 164 D HA -0.211 4.427 4.640 -0.003 0.000 0.276 164 D C 0.883 177.240 176.300 0.094 0.000 2.073 164 D CA 1.542 55.592 54.000 0.083 0.000 1.163 164 D CB -0.492 40.357 40.800 0.080 0.000 0.937 164 D HN 0.323 nan 8.370 nan 0.000 1.140 165 V N -0.937 119.019 119.914 0.070 0.000 3.078 165 V HA -0.089 4.029 4.120 -0.003 0.000 0.265 165 V C 2.179 178.240 176.094 -0.055 0.000 1.122 165 V CA 1.791 64.077 62.300 -0.024 0.000 1.141 165 V CB -1.041 30.719 31.823 -0.104 0.000 0.735 165 V HN 0.512 nan 8.190 nan 0.000 0.498 166 Y N 1.062 121.329 120.300 -0.054 0.000 2.616 166 Y HA 0.315 4.863 4.550 -0.003 0.000 0.296 166 Y C 2.602 178.483 175.900 -0.031 0.000 1.154 166 Y CA 0.704 58.779 58.100 -0.041 0.000 1.325 166 Y CB -0.337 38.104 38.460 -0.032 0.000 1.007 166 Y HN 0.341 nan 8.280 nan 0.000 0.542 167 A N -0.054 122.827 122.820 0.102 0.000 2.125 167 A HA 0.118 4.437 4.320 -0.003 0.000 0.219 167 A C 2.211 179.788 177.584 -0.012 0.000 1.156 167 A CA 1.248 53.315 52.037 0.049 0.000 0.671 167 A CB -1.090 17.933 19.000 0.037 0.000 0.794 167 A HN 0.614 nan 8.150 nan 0.000 0.459 168 G N -1.358 107.408 108.800 -0.057 0.000 2.143 168 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.249 168 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.249 168 G C 0.104 174.875 174.900 -0.215 0.000 0.981 168 G CA 0.187 45.215 45.100 -0.119 0.000 0.665 168 G HN 0.534 nan 8.290 nan 0.000 0.528 169 I N 1.855 122.292 120.570 -0.222 0.000 2.347 169 I HA 0.464 4.632 4.170 -0.003 0.000 0.294 169 I C 0.553 176.349 176.117 -0.535 0.000 1.090 169 I CA 0.274 61.344 61.300 -0.383 0.000 1.314 169 I CB 0.223 38.109 38.000 -0.189 0.000 1.423 169 I HN 0.533 nan 8.210 nan 0.000 0.503 170 E N 5.563 125.191 120.200 -0.953 0.000 2.403 170 E HA 0.542 4.890 4.350 -0.003 0.000 0.280 170 E C -2.125 173.812 176.600 -1.105 0.000 1.101 170 E CA -1.117 54.744 56.400 -0.898 0.000 0.856 170 E CB 1.052 30.538 29.700 -0.357 0.000 1.303 170 E HN 0.320 nan 8.360 nan 0.000 0.441 171 W N 0.066 121.377 121.300 0.017 0.000 3.127 171 W HA 0.514 5.172 4.660 -0.003 0.000 0.330 171 W C -2.765 173.771 176.519 0.027 0.000 1.187 171 W CA -2.282 55.072 57.345 0.015 0.000 1.198 171 W CB -0.095 29.370 29.460 0.009 0.000 1.408 171 W HN 0.293 nan 8.180 nan 0.000 0.529 172 P HA -0.075 nan 4.420 nan 0.000 0.269 172 P C 1.041 178.423 177.300 0.136 0.000 1.209 172 P CA 0.468 63.663 63.100 0.157 0.000 0.776 172 P CB 0.710 32.456 31.700 0.076 0.000 0.876 173 H N 2.363 121.485 119.070 0.086 0.000 2.457 173 H HA -0.152 4.403 4.556 -0.003 0.000 0.297 173 H C 0.353 175.713 175.328 0.054 0.000 1.092 173 H CA 1.892 57.983 56.048 0.071 0.000 1.309 173 H CB -0.747 29.045 29.762 0.050 0.000 1.382 173 H HN 0.373 nan 8.280 nan 0.000 0.535 174 D N 1.058 121.067 120.400 -0.652 0.000 2.368 174 D HA 0.038 4.677 4.640 -0.003 0.000 0.218 174 D C 0.432 176.626 176.300 -0.178 0.000 1.112 174 D CA -0.077 53.674 54.000 -0.415 0.000 0.834 174 D CB -0.251 40.228 40.800 -0.535 0.000 0.953 174 D HN 0.387 nan 8.370 nan 0.000 0.505 175 S N 0.399 116.041 115.700 -0.098 0.000 2.617 175 S HA 0.304 4.772 4.470 -0.003 0.000 0.269 175 S C -1.275 173.302 174.600 -0.039 0.000 1.292 175 S CA -0.907 57.275 58.200 -0.030 0.000 1.010 175 S CB 1.825 65.056 63.200 0.052 0.000 0.944 175 S HN -0.108 nan 8.310 nan 0.000 0.536 176 P HA -0.038 nan 4.420 nan 0.000 0.221 176 P C 0.737 177.978 177.300 -0.098 0.000 1.150 176 P CA 0.991 64.057 63.100 -0.056 0.000 0.800 176 P CB 0.065 31.739 31.700 -0.043 0.000 0.787 177 E N 0.941 121.069 120.200 -0.120 0.000 2.051 177 E HA -0.122 4.226 4.350 -0.003 0.000 0.192 177 E C 2.370 178.740 176.600 -0.383 0.000 0.991 177 E CA 1.705 57.932 56.400 -0.287 0.000 0.799 177 E CB -1.212 28.295 29.700 -0.322 0.000 0.748 177 E HN 0.196 nan 8.360 nan 0.000 0.449 178 A N 1.146 123.829 122.820 -0.229 0.000 1.877 178 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 178 A C 2.407 179.929 177.584 -0.103 0.000 1.186 178 A CA 2.014 53.958 52.037 -0.155 0.000 0.620 178 A CB -1.022 17.998 19.000 0.033 0.000 0.822 178 A HN 0.292 nan 8.150 nan 0.000 0.443 179 A N -0.341 122.436 122.820 -0.072 0.000 1.940 179 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 179 A C 2.182 179.733 177.584 -0.055 0.000 1.176 179 A CA 2.273 54.284 52.037 -0.044 0.000 0.631 179 A CB -0.444 18.534 19.000 -0.037 0.000 0.814 179 A HN 0.479 nan 8.150 nan 0.000 0.446 180 R N 0.339 120.778 120.500 -0.101 0.000 2.066 180 R HA 0.000 4.338 4.340 -0.003 0.000 0.232 180 R C 1.763 178.020 176.300 -0.073 0.000 1.131 180 R CA 1.861 57.904 56.100 -0.095 0.000 0.955 180 R CB -0.819 29.391 30.300 -0.150 0.000 0.851 180 R HN 0.549 nan 8.270 nan 0.000 0.432 181 I N 0.274 120.750 120.570 -0.155 0.000 2.226 181 I HA -0.273 3.896 4.170 -0.003 0.000 0.245 181 I C 2.385 178.538 176.117 0.060 0.000 1.100 181 I CA 1.465 62.711 61.300 -0.090 0.000 1.374 181 I CB -0.299 37.569 38.000 -0.221 0.000 1.057 181 I HN 0.191 nan 8.210 nan 0.000 0.413 182 R N 0.095 120.611 120.500 0.027 0.000 2.096 182 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 182 R C 2.487 178.821 176.300 0.056 0.000 1.127 182 R CA 0.938 57.072 56.100 0.057 0.000 0.968 182 R CB -0.345 29.979 30.300 0.039 0.000 0.861 182 R HN 0.291 nan 8.270 nan 0.000 0.440 183 R N 0.381 120.906 120.500 0.042 0.000 2.075 183 R HA -0.126 4.212 4.340 -0.003 0.000 0.232 183 R C 2.027 178.347 176.300 0.034 0.000 1.126 183 R CA 1.306 57.422 56.100 0.026 0.000 0.963 183 R CB -0.359 29.950 30.300 0.015 0.000 0.858 183 R HN 0.172 nan 8.270 nan 0.000 0.435 184 F N 1.443 121.346 119.950 -0.078 0.000 2.102 184 F HA -0.150 4.375 4.527 -0.003 0.000 0.298 184 F C 2.074 177.796 175.800 -0.129 0.000 1.105 184 F CA 1.360 59.293 58.000 -0.112 0.000 1.239 184 F CB -0.324 38.618 39.000 -0.097 0.000 0.991 184 F HN -0.052 nan 8.300 nan 0.000 0.474 185 L N -0.120 121.167 121.223 0.106 0.000 2.042 185 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 185 L C 2.776 179.636 176.870 -0.017 0.000 1.076 185 L CA 1.293 56.200 54.840 0.112 0.000 0.749 185 L CB -1.216 40.983 42.059 0.234 0.000 0.893 185 L HN 0.275 nan 8.230 nan 0.000 0.432 186 A N -0.172 122.629 122.820 -0.032 0.000 1.872 186 A HA -0.176 4.142 4.320 -0.003 0.000 0.214 186 A C 2.161 179.675 177.584 -0.118 0.000 1.187 186 A CA 1.414 53.426 52.037 -0.041 0.000 0.614 186 A CB -0.360 18.629 19.000 -0.018 0.000 0.826 186 A HN 0.438 nan 8.150 nan 0.000 0.442 187 E N -0.512 119.575 120.200 -0.189 0.000 2.107 187 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 187 E C 1.782 178.165 176.600 -0.361 0.000 0.982 187 E CA 1.061 57.324 56.400 -0.228 0.000 0.809 187 E CB -0.044 29.533 29.700 -0.206 0.000 0.756 187 E HN 0.516 nan 8.360 nan 0.000 0.459 188 E N -0.402 119.402 120.200 -0.660 0.000 2.190 188 E HA 0.009 4.357 4.350 -0.003 0.000 0.191 188 E C 1.213 177.318 176.600 -0.826 0.000 0.978 188 E CA 0.714 56.534 56.400 -0.967 0.000 0.839 188 E CB 0.225 28.834 29.700 -1.819 0.000 0.787 188 E HN 0.321 nan 8.360 nan 0.000 0.473 189 F N -0.797 119.038 119.950 -0.191 0.000 2.798 189 F HA 0.316 4.841 4.527 -0.003 0.000 0.328 189 F C 1.191 176.956 175.800 -0.058 0.000 1.098 189 F CA -0.046 57.896 58.000 -0.097 0.000 1.172 189 F CB 1.100 40.065 39.000 -0.060 0.000 1.072 189 F HN 0.002 nan 8.300 nan 0.000 0.555 190 G N 2.447 111.273 108.800 0.044 0.000 2.273 190 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.280 190 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.280 190 G C -0.105 174.835 174.900 0.066 0.000 1.047 190 G CA -0.013 45.107 45.100 0.034 0.000 0.869 190 G HN 0.388 nan 8.290 nan 0.000 0.502 191 I N 0.864 121.491 120.570 0.096 0.000 2.336 191 I HA 0.362 4.531 4.170 -0.003 0.000 0.292 191 I C 0.321 176.482 176.117 0.073 0.000 0.991 191 I CA -0.443 60.918 61.300 0.101 0.000 1.227 191 I CB 1.802 39.895 38.000 0.155 0.000 1.366 191 I HN 0.075 nan 8.210 nan 0.000 0.466 192 S N 7.159 122.895 115.700 0.058 0.000 2.437 192 S HA 0.622 5.090 4.470 -0.003 0.000 0.305 192 S C -0.319 174.313 174.600 0.053 0.000 1.109 192 S CA -0.475 57.754 58.200 0.048 0.000 1.099 192 S CB 0.969 64.189 63.200 0.034 0.000 1.004 192 S HN 0.341 nan 8.310 nan 0.000 0.475 193 I N 2.770 123.373 120.570 0.056 0.000 2.498 193 I HA 0.376 4.544 4.170 -0.003 0.000 0.290 193 I C 0.259 176.407 176.117 0.052 0.000 1.032 193 I CA -0.892 60.444 61.300 0.060 0.000 1.073 193 I CB 1.825 39.872 38.000 0.077 0.000 1.251 193 I HN 0.407 nan 8.210 nan 0.000 0.426 194 R N 2.868 123.397 120.500 0.048 0.000 2.697 194 R HA -0.076 4.262 4.340 -0.003 0.000 0.265 194 R C 0.733 177.067 176.300 0.056 0.000 1.009 194 R CA 0.044 56.171 56.100 0.045 0.000 1.099 194 R CB 0.524 30.846 30.300 0.038 0.000 0.965 194 R HN 0.522 nan 8.270 nan 0.000 0.428 195 E N 1.221 121.453 120.200 0.053 0.000 2.347 195 E HA -0.129 4.219 4.350 -0.003 0.000 0.196 195 E C 0.240 176.898 176.600 0.098 0.000 1.008 195 E CA 1.095 57.531 56.400 0.061 0.000 0.852 195 E CB 0.140 29.868 29.700 0.046 0.000 0.783 195 E HN 0.538 nan 8.360 nan 0.000 0.505 196 D N -0.854 119.604 120.400 0.096 0.000 2.615 196 D HA 0.175 4.813 4.640 -0.003 0.000 0.236 196 D C -0.379 175.973 176.300 0.086 0.000 1.233 196 D CA -0.288 53.792 54.000 0.132 0.000 0.829 196 D CB 0.027 40.868 40.800 0.068 0.000 1.024 196 D HN 0.057 nan 8.370 nan 0.000 0.490 197 A N 0.042 122.931 122.820 0.116 0.000 2.317 197 A HA 0.696 5.014 4.320 -0.003 0.000 0.327 197 A C 0.668 178.348 177.584 0.160 0.000 1.178 197 A CA -0.406 51.688 52.037 0.095 0.000 0.817 197 A CB 1.210 20.256 19.000 0.077 0.000 1.189 197 A HN 0.208 nan 8.150 nan 0.000 0.489 198 G N 0.365 109.244 108.800 0.131 0.000 2.503 198 G HA2 0.533 4.491 3.960 -0.003 0.000 0.257 198 G HA3 0.533 4.491 3.960 -0.003 0.000 0.257 198 G C -0.476 174.520 174.900 0.159 0.000 1.214 198 G CA -0.376 44.825 45.100 0.169 0.000 0.839 198 G HN 0.692 nan 8.290 nan 0.000 0.559 199 I N 0.750 121.455 120.570 0.224 0.000 2.499 199 I HA 0.517 4.685 4.170 -0.003 0.000 0.288 199 I C 0.452 176.697 176.117 0.214 0.000 1.048 199 I CA -0.706 60.747 61.300 0.255 0.000 1.062 199 I CB 2.394 40.606 38.000 0.353 0.000 1.238 199 I HN 0.629 nan 8.210 nan 0.000 0.426 200 G N 4.691 113.561 108.800 0.117 0.000 2.481 200 G HA2 0.713 4.671 3.960 -0.003 0.000 0.315 200 G HA3 0.713 4.671 3.960 -0.003 0.000 0.315 200 G C -1.368 173.576 174.900 0.073 0.000 1.231 200 G CA -0.517 44.592 45.100 0.016 0.000 0.968 200 G HN 0.300 nan 8.290 nan 0.000 0.482 201 V N 0.842 120.777 119.914 0.035 0.000 2.555 201 V HA 0.526 4.644 4.120 -0.003 0.000 0.302 201 V C -0.093 176.027 176.094 0.044 0.000 1.038 201 V CA -0.890 61.460 62.300 0.083 0.000 0.887 201 V CB 1.849 33.751 31.823 0.132 0.000 0.991 201 V HN 0.730 nan 8.190 nan 0.000 0.434 202 K N 6.665 127.103 120.400 0.063 0.000 2.464 202 K HA 0.541 4.859 4.320 -0.003 0.000 0.252 202 K C -2.714 173.938 176.600 0.086 0.000 1.000 202 K CA -1.398 54.923 56.287 0.057 0.000 0.951 202 K CB 1.756 34.281 32.500 0.042 0.000 1.183 202 K HN 0.498 nan 8.250 nan 0.000 0.445 203 P HA 0.460 nan 4.420 nan 0.000 0.299 203 P C -0.967 176.425 177.300 0.153 0.000 1.323 203 P CA -0.759 62.415 63.100 0.125 0.000 0.896 203 P CB 1.573 33.338 31.700 0.109 0.000 1.081 204 I N 1.730 122.431 120.570 0.219 0.000 2.548 204 I HA 0.210 4.378 4.170 -0.003 0.000 0.287 204 I C 0.308 176.677 176.117 0.420 0.000 1.103 204 I CA -0.400 61.086 61.300 0.310 0.000 1.049 204 I CB 1.898 40.102 38.000 0.341 0.000 1.232 204 I HN 0.471 nan 8.210 nan 0.000 0.429 205 S N 5.865 121.746 115.700 0.302 0.000 2.621 205 S HA 0.576 5.045 4.470 -0.003 0.000 0.302 205 S C 0.973 175.390 174.600 -0.305 0.000 1.093 205 S CA -0.698 57.540 58.200 0.063 0.000 1.017 205 S CB 2.822 66.048 63.200 0.043 0.000 1.077 205 S HN 0.709 nan 8.310 nan 0.000 0.517 206 R N 0.081 119.914 120.500 -1.111 0.000 2.073 206 R HA -0.093 4.245 4.340 -0.003 0.000 0.234 206 R C 2.014 178.003 176.300 -0.518 0.000 1.134 206 R CA 1.780 57.001 56.100 -1.465 0.000 0.952 206 R CB -0.619 28.742 30.300 -1.564 0.000 0.850 206 R HN 0.757 nan 8.270 nan 0.000 0.433 207 F N 1.072 120.769 119.950 -0.422 0.000 2.065 207 F HA -0.211 4.314 4.527 -0.004 0.000 0.298 207 F C 2.103 177.779 175.800 -0.207 0.000 1.112 207 F CA 1.946 59.792 58.000 -0.258 0.000 1.212 207 F CB -0.599 38.284 39.000 -0.195 0.000 0.975 207 F HN 0.136 nan 8.300 nan 0.000 0.476 208 A N -0.647 122.073 122.820 -0.166 0.000 1.930 208 A HA -0.125 4.194 4.320 -0.003 0.000 0.217 208 A C 2.160 179.635 177.584 -0.182 0.000 1.175 208 A CA 2.093 53.994 52.037 -0.227 0.000 0.627 208 A CB -1.395 17.633 19.000 0.046 0.000 0.815 208 A HN 0.477 nan 8.150 nan 0.000 0.443 209 T N -0.200 114.298 114.554 -0.093 0.000 2.737 209 T HA -0.130 4.218 4.350 -0.003 0.000 0.265 209 T C 2.080 176.637 174.700 -0.239 0.000 1.038 209 T CA 1.567 63.576 62.100 -0.151 0.000 1.144 209 T CB -0.223 68.581 68.868 -0.106 0.000 0.866 209 T HN 0.527 nan 8.240 nan 0.000 0.434 210 R N 1.087 121.444 120.500 -0.238 0.000 2.070 210 R HA -0.073 4.265 4.340 -0.003 0.000 0.233 210 R C 2.781 178.966 176.300 -0.191 0.000 1.137 210 R CA 1.549 57.533 56.100 -0.192 0.000 0.945 210 R CB -0.337 29.852 30.300 -0.186 0.000 0.845 210 R HN 0.483 nan 8.270 nan 0.000 0.430 211 R N 1.047 121.342 120.500 -0.340 0.000 2.120 211 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 211 R C 2.155 178.413 176.300 -0.070 0.000 1.123 211 R CA 1.522 57.434 56.100 -0.313 0.000 0.975 211 R CB -0.635 29.204 30.300 -0.767 0.000 0.866 211 R HN 0.210 nan 8.270 nan 0.000 0.446 212 L N 0.764 121.951 121.223 -0.060 0.000 2.044 212 L HA -0.028 4.310 4.340 -0.003 0.000 0.205 212 L C 2.566 179.477 176.870 0.070 0.000 1.075 212 L CA 1.544 56.473 54.840 0.149 0.000 0.747 212 L CB -0.327 41.835 42.059 0.171 0.000 0.903 212 L HN 0.208 nan 8.230 nan 0.000 0.435 213 M N -0.128 119.432 119.600 -0.066 0.000 2.159 213 M HA -0.191 4.287 4.480 -0.003 0.000 0.263 213 M C 1.996 178.194 176.300 -0.171 0.000 1.063 213 M CA 1.749 56.961 55.300 -0.148 0.000 1.110 213 M CB -0.402 32.083 32.600 -0.193 0.000 1.374 213 M HN 0.369 nan 8.290 nan 0.000 0.411 214 E N -0.659 119.507 120.200 -0.057 0.000 2.031 214 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 214 E C 2.037 178.636 176.600 -0.002 0.000 0.994 214 E CA 1.141 57.560 56.400 0.032 0.000 0.800 214 E CB -0.182 29.630 29.700 0.186 0.000 0.752 214 E HN 0.363 nan 8.360 nan 0.000 0.447 215 R N 0.548 121.098 120.500 0.082 0.000 2.105 215 R HA -0.078 4.260 4.340 -0.003 0.000 0.239 215 R C 2.177 178.363 176.300 -0.190 0.000 1.135 215 R CA 1.309 57.495 56.100 0.143 0.000 0.967 215 R CB -1.174 29.352 30.300 0.377 0.000 0.861 215 R HN 0.212 nan 8.270 nan 0.000 0.442 216 A N 1.137 123.604 122.820 -0.588 0.000 1.877 216 A HA -0.096 4.223 4.320 -0.003 0.000 0.216 216 A C 2.413 179.622 177.584 -0.625 0.000 1.186 216 A CA 1.202 52.480 52.037 -1.265 0.000 0.620 216 A CB -0.618 17.853 19.000 -0.882 0.000 0.822 216 A HN 0.210 nan 8.150 nan 0.000 0.443 217 L N -0.812 120.102 121.223 -0.515 0.000 2.083 217 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 217 L C 2.587 179.238 176.870 -0.364 0.000 1.083 217 L CA 1.592 56.082 54.840 -0.583 0.000 0.752 217 L CB -0.544 40.775 42.059 -1.233 0.000 0.899 217 L HN 0.493 nan 8.230 nan 0.000 0.433 218 E N -0.767 119.321 120.200 -0.186 0.000 2.106 218 E HA -0.255 4.093 4.350 -0.003 0.000 0.192 218 E C 1.921 178.561 176.600 0.068 0.000 0.984 218 E CA 1.143 57.569 56.400 0.042 0.000 0.806 218 E CB -0.203 29.592 29.700 0.158 0.000 0.750 218 E HN 0.552 nan 8.360 nan 0.000 0.458 219 W N 1.696 122.920 121.300 -0.128 0.000 2.355 219 W HA -0.153 4.505 4.660 -0.004 0.000 0.309 219 W C 2.176 178.663 176.519 -0.053 0.000 1.206 219 W CA 1.829 59.153 57.345 -0.034 0.000 1.284 219 W CB -0.379 29.069 29.460 -0.019 0.000 1.145 219 W HN 0.063 nan 8.180 nan 0.000 0.502 220 A N 1.135 124.064 122.820 0.182 0.000 1.883 220 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 220 A C 2.297 179.885 177.584 0.007 0.000 1.186 220 A CA 2.166 54.265 52.037 0.102 0.000 0.624 220 A CB -1.241 17.759 19.000 0.000 0.000 0.822 220 A HN 0.362 nan 8.150 nan 0.000 0.444 221 L N -1.305 119.897 121.223 -0.035 0.000 2.017 221 L HA -0.210 4.129 4.340 -0.003 0.000 0.208 221 L C 2.776 179.610 176.870 -0.060 0.000 1.073 221 L CA 1.829 56.638 54.840 -0.052 0.000 0.745 221 L CB -0.449 41.560 42.059 -0.082 0.000 0.894 221 L HN 0.438 nan 8.230 nan 0.000 0.432 222 R N 0.781 121.229 120.500 -0.087 0.000 2.091 222 R HA -0.148 4.190 4.340 -0.003 0.000 0.238 222 R C 1.660 177.861 176.300 -0.164 0.000 1.136 222 R CA 1.770 57.789 56.100 -0.135 0.000 0.959 222 R CB -0.352 29.825 30.300 -0.206 0.000 0.856 222 R HN 0.389 nan 8.270 nan 0.000 0.437 223 N N -0.614 117.963 118.700 -0.203 0.000 2.280 223 N HA 0.094 4.832 4.740 -0.003 0.000 0.192 223 N C 0.193 175.681 175.510 -0.037 0.000 1.109 223 N CA 0.818 53.779 53.050 -0.150 0.000 0.855 223 N CB 0.956 39.320 38.487 -0.206 0.000 0.974 223 N HN 0.477 nan 8.380 nan 0.000 0.482 224 G N 1.605 110.392 108.800 -0.022 0.000 2.198 224 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.260 224 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.260 224 G C -0.231 174.689 174.900 0.034 0.000 1.025 224 G CA -0.013 45.093 45.100 0.009 0.000 0.769 224 G HN 0.389 nan 8.290 nan 0.000 0.507 225 N N -0.116 118.617 118.700 0.055 0.000 2.479 225 N HA 0.439 5.177 4.740 -0.003 0.000 0.257 225 N C 1.520 177.063 175.510 0.054 0.000 1.232 225 N CA 0.714 53.811 53.050 0.080 0.000 0.920 225 N CB 0.656 39.220 38.487 0.129 0.000 1.105 225 N HN 0.341 nan 8.380 nan 0.000 0.444 226 T N -2.674 111.910 114.554 0.050 0.000 3.044 226 T HA 0.203 4.551 4.350 -0.003 0.000 0.260 226 T C 0.054 174.774 174.700 0.032 0.000 1.019 226 T CA -0.277 61.844 62.100 0.035 0.000 0.921 226 T CB 0.053 68.936 68.868 0.025 0.000 1.053 226 T HN 0.243 nan 8.240 nan 0.000 0.533 227 V N 1.119 121.058 119.914 0.041 0.000 2.733 227 V HA 0.681 4.799 4.120 -0.003 0.000 0.306 227 V C -1.776 174.348 176.094 0.050 0.000 1.084 227 V CA -0.745 61.580 62.300 0.040 0.000 0.905 227 V CB 2.232 34.070 31.823 0.026 0.000 1.010 227 V HN 0.174 nan 8.190 nan 0.000 0.424 228 V N 5.620 125.553 119.914 0.032 0.000 2.443 228 V HA 0.550 4.668 4.120 -0.003 0.000 0.293 228 V C 0.007 176.112 176.094 0.018 0.000 1.021 228 V CA -0.304 61.997 62.300 0.003 0.000 0.848 228 V CB 2.133 33.913 31.823 -0.071 0.000 0.998 228 V HN 0.952 nan 8.190 nan 0.000 0.424 229 T N 6.309 120.896 114.554 0.055 0.000 2.779 229 T HA 0.602 4.950 4.350 -0.003 0.000 0.280 229 T C -0.088 174.630 174.700 0.030 0.000 0.987 229 T CA -0.184 61.960 62.100 0.073 0.000 0.966 229 T CB 1.066 70.040 68.868 0.176 0.000 0.933 229 T HN 0.383 nan 8.240 nan 0.000 0.442 230 I N 3.808 124.383 120.570 0.008 0.000 2.337 230 I HA 0.297 4.465 4.170 -0.003 0.000 0.291 230 I C 0.350 176.573 176.117 0.176 0.000 1.046 230 I CA -0.235 61.104 61.300 0.066 0.000 1.324 230 I CB 0.741 38.701 38.000 -0.067 0.000 1.409 230 I HN 0.422 nan 8.210 nan 0.000 0.494 231 M N 8.623 128.304 119.600 0.135 0.000 2.113 231 M HA 0.364 4.842 4.480 -0.003 0.000 0.352 231 M C -0.973 175.366 176.300 0.065 0.000 1.170 231 M CA -0.079 55.241 55.300 0.033 0.000 1.053 231 M CB 0.333 32.898 32.600 -0.059 0.000 1.601 231 M HN 0.675 nan 8.290 nan 0.000 0.459 232 H N 2.949 121.992 119.070 -0.046 0.000 3.014 232 H HA 0.393 4.948 4.556 -0.002 0.000 0.337 232 H C -2.030 173.263 175.328 -0.057 0.000 1.320 232 H CA -1.016 54.994 56.048 -0.064 0.000 1.128 232 H CB 1.179 30.947 29.762 0.011 0.000 1.862 232 H HN 0.577 nan 8.280 nan 0.000 0.536 233 K N 1.020 121.370 120.400 -0.084 0.000 3.174 233 K HA 0.322 4.640 4.320 -0.003 0.000 0.207 233 K C 1.151 177.767 176.600 0.027 0.000 1.190 233 K CA 0.211 56.438 56.287 -0.101 0.000 1.054 233 K CB -0.278 32.172 32.500 -0.085 0.000 1.154 233 K HN 0.830 nan 8.250 nan 0.000 0.495 234 G N 0.951 109.913 108.800 0.271 0.000 2.470 234 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.220 234 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.220 234 G C 1.125 176.047 174.900 0.036 0.000 1.121 234 G CA 0.796 46.017 45.100 0.202 0.000 0.766 234 G HN 0.618 nan 8.290 nan 0.000 0.553 235 N N 0.379 119.094 118.700 0.025 0.000 2.494 235 N HA -0.016 4.722 4.740 -0.003 0.000 0.182 235 N C 1.500 176.978 175.510 -0.052 0.000 1.076 235 N CA 0.551 53.589 53.050 -0.020 0.000 0.908 235 N CB 0.043 38.522 38.487 -0.012 0.000 0.967 235 N HN 0.277 nan 8.380 nan 0.000 0.449 236 I N 0.090 120.627 120.570 -0.055 0.000 3.194 236 I HA 0.218 4.386 4.170 -0.003 0.000 0.271 236 I C 0.648 176.711 176.117 -0.089 0.000 1.150 236 I CA 0.524 61.786 61.300 -0.063 0.000 1.440 236 I CB -0.281 37.691 38.000 -0.047 0.000 1.276 236 I HN 0.015 nan 8.210 nan 0.000 0.457 237 M N 1.366 120.914 119.600 -0.086 0.000 2.480 237 M HA 0.239 4.717 4.480 -0.003 0.000 0.320 237 M C 1.019 177.220 176.300 -0.164 0.000 1.141 237 M CA -0.120 55.117 55.300 -0.104 0.000 1.102 237 M CB 1.107 33.676 32.600 -0.051 0.000 1.249 237 M HN -0.041 nan 8.290 nan 0.000 0.446 238 K N 0.554 120.749 120.400 -0.342 0.000 2.057 238 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 238 K C 0.523 176.852 176.600 -0.451 0.000 1.049 238 K CA 1.549 57.539 56.287 -0.495 0.000 0.931 238 K CB 0.081 32.078 32.500 -0.839 0.000 0.714 238 K HN 0.534 nan 8.250 nan 0.000 0.440 239 Y N 0.373 120.645 120.300 -0.047 0.000 2.466 239 Y HA 0.037 4.585 4.550 -0.003 0.000 0.272 239 Y C 1.975 177.852 175.900 -0.039 0.000 1.169 239 Y CA 0.353 58.417 58.100 -0.061 0.000 1.285 239 Y CB -0.385 38.062 38.460 -0.022 0.000 1.078 239 Y HN 0.177 nan 8.280 nan 0.000 0.523 240 T N -4.247 110.340 114.554 0.055 0.000 3.330 240 T HA 0.067 4.415 4.350 -0.003 0.000 0.240 240 T C 1.485 176.222 174.700 0.062 0.000 0.988 240 T CA 0.124 62.279 62.100 0.091 0.000 1.253 240 T CB -0.029 68.889 68.868 0.083 0.000 1.163 240 T HN 0.041 nan 8.240 nan 0.000 0.382 241 E N 1.503 121.713 120.200 0.016 0.000 2.107 241 E HA 0.061 4.409 4.350 -0.003 0.000 0.191 241 E C 2.406 179.031 176.600 0.043 0.000 0.982 241 E CA 1.082 57.504 56.400 0.037 0.000 0.809 241 E CB -0.481 29.232 29.700 0.021 0.000 0.756 241 E HN 0.646 nan 8.360 nan 0.000 0.459 242 G N 1.629 110.402 108.800 -0.045 0.000 2.402 242 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.216 242 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.216 242 G C 1.769 176.528 174.900 -0.235 0.000 1.162 242 G CA 0.979 46.002 45.100 -0.129 0.000 0.777 242 G HN 0.337 nan 8.290 nan 0.000 0.539 243 A N 0.418 123.043 122.820 -0.325 0.000 1.902 243 A HA 0.046 4.364 4.320 -0.003 0.000 0.217 243 A C 2.154 179.292 177.584 -0.742 0.000 1.181 243 A CA 1.541 53.080 52.037 -0.831 0.000 0.623 243 A CB -0.582 17.743 19.000 -1.125 0.000 0.818 243 A HN 0.392 nan 8.150 nan 0.000 0.443 244 F N 0.102 119.857 119.950 -0.326 0.000 2.069 244 F HA -0.253 4.273 4.527 -0.001 0.000 0.298 244 F C 2.390 178.149 175.800 -0.067 0.000 1.113 244 F CA 2.420 60.420 58.000 -0.001 0.000 1.214 244 F CB -0.189 38.836 39.000 0.042 0.000 0.978 244 F HN 0.288 nan 8.300 nan 0.000 0.474 245 M N 0.081 119.697 119.600 0.027 0.000 2.080 245 M HA -0.258 4.220 4.480 -0.003 0.000 0.260 245 M C 2.490 178.737 176.300 -0.089 0.000 1.068 245 M CA 2.044 57.254 55.300 -0.150 0.000 1.109 245 M CB -0.461 31.848 32.600 -0.485 0.000 1.342 245 M HN 0.228 nan 8.290 nan 0.000 0.405 246 R N -0.327 120.093 120.500 -0.133 0.000 2.083 246 R HA -0.203 4.136 4.340 -0.003 0.000 0.237 246 R C 2.013 178.326 176.300 0.022 0.000 1.137 246 R CA 2.339 58.395 56.100 -0.074 0.000 0.951 246 R CB -0.352 29.793 30.300 -0.259 0.000 0.851 246 R HN 0.544 nan 8.270 nan 0.000 0.434 247 W N -0.013 121.267 121.300 -0.033 0.000 2.402 247 W HA 0.016 4.673 4.660 -0.004 0.000 0.286 247 W C 2.212 178.651 176.519 -0.133 0.000 1.221 247 W CA 0.764 58.066 57.345 -0.071 0.000 1.257 247 W CB -0.839 28.563 29.460 -0.097 0.000 1.120 247 W HN 0.313 nan 8.180 nan 0.000 0.551 248 A N -0.821 121.972 122.820 -0.045 0.000 1.898 248 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 248 A C 1.819 179.358 177.584 -0.075 0.000 1.181 248 A CA 1.195 53.118 52.037 -0.188 0.000 0.620 248 A CB -1.323 17.431 19.000 -0.410 0.000 0.819 248 A HN 0.302 nan 8.150 nan 0.000 0.442 249 Y N 0.211 120.490 120.300 -0.036 0.000 2.181 249 Y HA -0.218 4.329 4.550 -0.004 0.000 0.288 249 Y C 2.626 178.546 175.900 0.033 0.000 1.146 249 Y CA 1.696 59.793 58.100 -0.005 0.000 1.164 249 Y CB -0.078 38.374 38.460 -0.013 0.000 0.982 249 Y HN 0.424 nan 8.280 nan 0.000 0.515 250 E N -0.685 119.651 120.200 0.226 0.000 2.038 250 E HA -0.249 4.100 4.350 -0.003 0.000 0.195 250 E C 2.220 178.910 176.600 0.148 0.000 1.000 250 E CA 1.573 58.076 56.400 0.172 0.000 0.803 250 E CB -0.467 29.344 29.700 0.185 0.000 0.750 250 E HN 0.240 nan 8.360 nan 0.000 0.448 251 V N 0.851 120.843 119.914 0.130 0.000 2.594 251 V HA -0.217 3.901 4.120 -0.003 0.000 0.253 251 V C 2.038 178.263 176.094 0.218 0.000 1.069 251 V CA 1.750 64.129 62.300 0.133 0.000 1.082 251 V CB -0.288 31.584 31.823 0.082 0.000 0.680 251 V HN 0.330 nan 8.190 nan 0.000 0.469 252 A N -0.430 122.497 122.820 0.178 0.000 1.873 252 A HA -0.104 4.214 4.320 -0.003 0.000 0.215 252 A C 1.975 179.725 177.584 0.277 0.000 1.186 252 A CA 1.849 54.013 52.037 0.213 0.000 0.616 252 A CB -0.525 18.534 19.000 0.099 0.000 0.823 252 A HN 0.478 nan 8.150 nan 0.000 0.442 253 L N -0.221 121.125 121.223 0.204 0.000 2.156 253 L HA -0.045 4.294 4.340 -0.003 0.000 0.208 253 L C 2.359 179.311 176.870 0.136 0.000 1.095 253 L CA 1.947 56.885 54.840 0.164 0.000 0.770 253 L CB -0.761 41.374 42.059 0.125 0.000 0.914 253 L HN 0.605 nan 8.230 nan 0.000 0.439 254 E N 0.156 120.434 120.200 0.130 0.000 2.072 254 E HA -0.204 4.144 4.350 -0.003 0.000 0.191 254 E C 1.431 178.061 176.600 0.051 0.000 0.985 254 E CA 1.235 57.685 56.400 0.084 0.000 0.801 254 E CB 0.200 29.949 29.700 0.080 0.000 0.750 254 E HN 0.438 nan 8.360 nan 0.000 0.452 255 K N -1.353 119.090 120.400 0.073 0.000 2.374 255 K HA 0.129 4.447 4.320 -0.003 0.000 0.202 255 K C 0.039 176.392 176.600 -0.412 0.000 1.040 255 K CA -0.127 56.067 56.287 -0.154 0.000 1.085 255 K CB 0.757 33.119 32.500 -0.230 0.000 0.873 255 K HN 0.055 nan 8.250 nan 0.000 0.539 256 F N -0.294 119.713 119.950 0.095 0.000 2.837 256 F HA 0.250 4.778 4.527 0.002 0.000 0.328 256 F C 1.423 177.310 175.800 0.145 0.000 1.173 256 F CA -0.642 57.454 58.000 0.161 0.000 1.160 256 F CB 0.608 39.681 39.000 0.122 0.000 1.115 256 F HN -0.218 nan 8.300 nan 0.000 0.512 257 R N 1.461 122.081 120.500 0.200 0.000 2.134 257 R HA -0.192 4.146 4.340 -0.003 0.000 0.248 257 R C 1.710 178.057 176.300 0.078 0.000 1.143 257 R CA 2.040 58.216 56.100 0.126 0.000 0.957 257 R CB -0.329 30.012 30.300 0.069 0.000 0.867 257 R HN 0.113 nan 8.270 nan 0.000 0.441 258 E N -0.750 119.446 120.200 -0.007 0.000 2.478 258 E HA -0.099 4.249 4.350 -0.003 0.000 0.198 258 E C 0.972 177.410 176.600 -0.270 0.000 1.046 258 E CA 0.879 57.181 56.400 -0.164 0.000 0.870 258 E CB -0.003 29.525 29.700 -0.286 0.000 0.818 258 E HN 0.655 nan 8.360 nan 0.000 0.527 259 H N -1.555 117.588 119.070 0.122 0.000 2.827 259 H HA 0.130 4.684 4.556 -0.002 0.000 0.269 259 H C 0.539 175.927 175.328 0.100 0.000 1.031 259 H CA -0.075 56.042 56.048 0.115 0.000 1.202 259 H CB 0.939 30.798 29.762 0.162 0.000 1.511 259 H HN -0.058 nan 8.280 nan 0.000 0.517 260 V N -1.877 118.159 119.914 0.202 0.000 2.960 260 V HA 0.730 4.848 4.120 -0.003 0.000 0.315 260 V C -0.733 175.441 176.094 0.132 0.000 1.087 260 V CA -1.085 61.306 62.300 0.152 0.000 0.982 260 V CB 2.459 34.377 31.823 0.157 0.000 1.039 260 V HN -0.096 nan 8.190 nan 0.000 0.437 261 V N 2.603 122.591 119.914 0.123 0.000 2.752 261 V HA 0.675 4.793 4.120 -0.003 0.000 0.302 261 V C 0.180 176.361 176.094 0.144 0.000 1.133 261 V CA 0.604 62.989 62.300 0.141 0.000 0.919 261 V CB 2.261 34.156 31.823 0.120 0.000 1.026 261 V HN 1.570 nan 8.190 nan 0.000 0.429 262 T N 1.779 116.423 114.554 0.151 0.000 2.788 262 T HA 0.365 4.713 4.350 -0.003 0.000 0.280 262 T C 0.920 175.697 174.700 0.128 0.000 0.984 262 T CA 0.351 62.548 62.100 0.161 0.000 0.972 262 T CB 1.143 70.059 68.868 0.079 0.000 1.039 262 T HN 0.762 nan 8.240 nan 0.000 0.530 263 E N -0.226 120.050 120.200 0.126 0.000 2.106 263 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 263 E C 2.429 179.074 176.600 0.075 0.000 0.984 263 E CA 0.842 57.302 56.400 0.099 0.000 0.806 263 E CB 0.014 29.776 29.700 0.103 0.000 0.750 263 E HN 0.556 nan 8.360 nan 0.000 0.458 264 Q N 0.611 120.437 119.800 0.043 0.000 2.002 264 Q HA -0.224 4.115 4.340 -0.003 0.000 0.204 264 Q C 1.995 178.018 176.000 0.038 0.000 0.988 264 Q CA 1.502 57.315 55.803 0.017 0.000 0.843 264 Q CB -0.206 28.513 28.738 -0.031 0.000 0.908 264 Q HN 0.424 nan 8.270 nan 0.000 0.420 265 E N -0.035 120.199 120.200 0.057 0.000 2.209 265 E HA -0.139 4.209 4.350 -0.003 0.000 0.196 265 E C 2.133 178.860 176.600 0.212 0.000 0.993 265 E CA 1.045 57.497 56.400 0.085 0.000 0.819 265 E CB -0.032 29.743 29.700 0.125 0.000 0.745 265 E HN 0.101 nan 8.360 nan 0.000 0.477 266 V N 1.862 121.910 119.914 0.223 0.000 2.270 266 V HA -0.318 3.800 4.120 -0.003 0.000 0.245 266 V C 2.520 178.736 176.094 0.204 0.000 1.043 266 V CA 2.407 64.864 62.300 0.261 0.000 1.014 266 V CB -0.631 31.270 31.823 0.130 0.000 0.645 266 V HN 0.378 nan 8.190 nan 0.000 0.447 267 Q N 0.037 119.905 119.800 0.114 0.000 2.049 267 Q HA -0.165 4.174 4.340 -0.003 0.000 0.198 267 Q C 2.078 178.107 176.000 0.049 0.000 0.971 267 Q CA 1.861 57.708 55.803 0.075 0.000 0.833 267 Q CB -0.404 28.363 28.738 0.049 0.000 0.896 267 Q HN 0.682 nan 8.270 nan 0.000 0.434 268 E N 1.367 121.581 120.200 0.024 0.000 1.997 268 E HA -0.132 4.217 4.350 -0.003 0.000 0.196 268 E C 1.893 178.449 176.600 -0.073 0.000 0.990 268 E CA 1.124 57.512 56.400 -0.020 0.000 0.845 268 E CB 0.097 29.779 29.700 -0.030 0.000 0.795 268 E HN 0.249 nan 8.360 nan 0.000 0.479 269 K N -0.843 119.460 120.400 -0.162 0.000 2.280 269 K HA -0.102 4.216 4.320 -0.003 0.000 0.202 269 K C 0.118 176.399 176.600 -0.532 0.000 1.047 269 K CA 0.799 56.859 56.287 -0.377 0.000 0.942 269 K CB 0.014 32.180 32.500 -0.556 0.000 0.739 269 K HN 0.139 nan 8.250 nan 0.000 0.457 270 Y N -1.087 119.217 120.300 0.007 0.000 2.650 270 Y HA 0.367 4.914 4.550 -0.004 0.000 0.331 270 Y C 1.332 177.236 175.900 0.007 0.000 1.082 270 Y CA -1.399 56.706 58.100 0.007 0.000 1.171 270 Y CB 0.763 39.230 38.460 0.010 0.000 1.326 270 Y HN -0.171 nan 8.280 nan 0.000 0.513 271 G N -0.221 108.696 108.800 0.195 0.000 3.375 271 G HA2 0.346 4.304 3.960 -0.003 0.000 0.247 271 G HA3 0.346 4.304 3.960 -0.003 0.000 0.247 271 G C 1.044 175.997 174.900 0.088 0.000 1.343 271 G CA 0.240 45.401 45.100 0.102 0.000 1.368 271 G HN 1.243 nan 8.290 nan 0.000 0.549 272 G N -1.500 107.365 108.800 0.108 0.000 2.187 272 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.261 272 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.261 272 G C 0.240 175.178 174.900 0.063 0.000 1.000 272 G CA 0.514 45.662 45.100 0.080 0.000 0.718 272 G HN 0.849 nan 8.290 nan 0.000 0.519 273 V N 0.912 120.867 119.914 0.068 0.000 2.815 273 V HA 0.688 4.806 4.120 -0.003 0.000 0.314 273 V C 0.830 176.900 176.094 -0.040 0.000 1.064 273 V CA -1.209 61.101 62.300 0.017 0.000 0.952 273 V CB 1.917 33.746 31.823 0.011 0.000 1.020 273 V HN 0.529 nan 8.190 nan 0.000 0.439 274 R N 4.976 125.440 120.500 -0.060 0.000 2.404 274 R HA 0.195 4.533 4.340 -0.003 0.000 0.315 274 R C -2.604 173.587 176.300 -0.183 0.000 1.032 274 R CA -1.113 54.923 56.100 -0.106 0.000 0.992 274 R CB 0.249 30.515 30.300 -0.056 0.000 0.959 274 R HN 0.469 nan 8.270 nan 0.000 0.428 275 P HA 0.134 nan 4.420 nan 0.000 0.282 275 P C -0.583 176.612 177.300 -0.175 0.000 1.274 275 P CA -0.386 62.500 63.100 -0.357 0.000 0.770 275 P CB 0.873 32.153 31.700 -0.700 0.000 0.867 276 E N 2.426 122.560 120.200 -0.109 0.000 2.442 276 E HA 0.248 4.597 4.350 -0.003 0.000 0.262 276 E C 1.482 178.060 176.600 -0.037 0.000 1.004 276 E CA 1.667 58.034 56.400 -0.055 0.000 0.928 276 E CB -0.390 29.288 29.700 -0.036 0.000 0.937 276 E HN 0.772 nan 8.360 nan 0.000 0.446 277 G N 2.852 111.648 108.800 -0.007 0.000 2.199 277 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.254 277 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.254 277 G C -0.117 174.809 174.900 0.045 0.000 0.982 277 G CA 0.565 45.680 45.100 0.025 0.000 0.632 277 G HN 0.457 nan 8.290 nan 0.000 0.529 278 K N 0.332 120.738 120.400 0.010 0.000 2.182 278 K HA 0.744 5.062 4.320 -0.003 0.000 0.262 278 K C 0.369 176.990 176.600 0.035 0.000 0.957 278 K CA -0.642 55.662 56.287 0.028 0.000 0.842 278 K CB 1.365 33.850 32.500 -0.025 0.000 1.099 278 K HN 0.256 nan 8.250 nan 0.000 0.438 279 I N 3.452 124.063 120.570 0.068 0.000 2.342 279 I HA 0.143 4.311 4.170 -0.003 0.000 0.291 279 I C -0.233 175.914 176.117 0.050 0.000 1.010 279 I CA -1.083 60.248 61.300 0.050 0.000 1.308 279 I CB 0.839 38.865 38.000 0.043 0.000 1.400 279 I HN 0.305 nan 8.210 nan 0.000 0.488 280 L N 8.823 130.070 121.223 0.041 0.000 2.360 280 L HA 0.276 4.614 4.340 -0.003 0.000 0.276 280 L C -0.449 176.461 176.870 0.067 0.000 1.121 280 L CA 0.260 55.134 54.840 0.057 0.000 0.845 280 L CB 0.886 42.971 42.059 0.044 0.000 1.143 280 L HN 0.307 nan 8.230 nan 0.000 0.452 281 V N 6.471 126.448 119.914 0.105 0.000 2.334 281 V HA 0.513 4.631 4.120 -0.003 0.000 0.281 281 V C -0.291 175.920 176.094 0.194 0.000 1.016 281 V CA -0.620 61.737 62.300 0.095 0.000 0.832 281 V CB 0.899 32.780 31.823 0.096 0.000 0.999 281 V HN 0.993 nan 8.190 nan 0.000 0.439 282 N N 3.510 122.288 118.700 0.129 0.000 2.966 282 N HA 0.642 5.380 4.740 -0.003 0.000 0.314 282 N C -1.478 174.117 175.510 0.140 0.000 1.397 282 N CA -0.982 52.198 53.050 0.216 0.000 0.776 282 N CB 1.774 40.371 38.487 0.182 0.000 1.576 282 N HN 0.583 nan 8.380 nan 0.000 0.592 283 D N -1.632 118.907 120.400 0.232 0.000 2.661 283 D HA 0.456 5.094 4.640 -0.003 0.000 0.228 283 D C -1.010 175.421 176.300 0.218 0.000 1.183 283 D CA -0.588 53.546 54.000 0.224 0.000 0.844 283 D CB 2.277 43.268 40.800 0.319 0.000 1.555 283 D HN 0.405 nan 8.370 nan 0.000 0.453 284 R N 1.192 121.774 120.500 0.137 0.000 2.564 284 R HA 0.396 4.734 4.340 -0.003 0.000 0.284 284 R C -0.287 175.871 176.300 -0.236 0.000 1.031 284 R CA -0.755 55.341 56.100 -0.006 0.000 0.904 284 R CB 1.935 32.211 30.300 -0.040 0.000 1.199 284 R HN 0.548 nan 8.270 nan 0.000 0.443 285 I N 2.425 122.825 120.570 -0.283 0.000 2.683 285 I HA -0.120 4.048 4.170 -0.003 0.000 0.286 285 I C 1.846 177.800 176.117 -0.272 0.000 1.175 285 I CA 0.310 61.362 61.300 -0.414 0.000 1.429 285 I CB 0.956 38.821 38.000 -0.226 0.000 1.371 285 I HN 0.768 nan 8.210 nan 0.000 0.569 286 A N 5.617 128.272 122.820 -0.274 0.000 1.915 286 A HA -0.309 4.009 4.320 -0.003 0.000 0.220 286 A C 1.851 179.362 177.584 -0.122 0.000 1.198 286 A CA 2.529 54.463 52.037 -0.172 0.000 0.647 286 A CB -0.744 18.172 19.000 -0.139 0.000 0.825 286 A HN 0.920 nan 8.150 nan 0.000 0.456 287 D N -0.340 119.999 120.400 -0.102 0.000 2.117 287 D HA -0.184 4.454 4.640 -0.003 0.000 0.197 287 D C 1.599 177.850 176.300 -0.081 0.000 0.987 287 D CA 1.516 55.471 54.000 -0.073 0.000 0.829 287 D CB -0.893 39.873 40.800 -0.057 0.000 0.961 287 D HN 0.533 nan 8.370 nan 0.000 0.460 288 N N -0.364 118.282 118.700 -0.090 0.000 2.120 288 N HA -0.173 4.566 4.740 -0.003 0.000 0.188 288 N C 1.643 177.086 175.510 -0.112 0.000 1.024 288 N CA 1.241 54.244 53.050 -0.078 0.000 0.852 288 N CB -0.275 38.174 38.487 -0.063 0.000 1.003 288 N HN 0.114 nan 8.380 nan 0.000 0.424 289 M N 0.237 119.742 119.600 -0.158 0.000 2.080 289 M HA -0.066 4.413 4.480 -0.003 0.000 0.260 289 M C 1.724 177.888 176.300 -0.227 0.000 1.068 289 M CA 1.442 56.592 55.300 -0.250 0.000 1.109 289 M CB -0.485 31.970 32.600 -0.243 0.000 1.342 289 M HN 0.271 nan 8.290 nan 0.000 0.405 290 L N -0.602 120.532 121.223 -0.149 0.000 2.012 290 L HA -0.288 4.050 4.340 -0.003 0.000 0.210 290 L C 2.550 179.354 176.870 -0.111 0.000 1.073 290 L CA 1.652 56.421 54.840 -0.118 0.000 0.748 290 L CB -0.860 41.152 42.059 -0.079 0.000 0.891 290 L HN 0.439 nan 8.230 nan 0.000 0.431 291 Q N -0.805 118.941 119.800 -0.091 0.000 2.124 291 Q HA -0.212 4.126 4.340 -0.003 0.000 0.202 291 Q C 2.267 178.231 176.000 -0.061 0.000 0.977 291 Q CA 1.042 56.806 55.803 -0.064 0.000 0.850 291 Q CB -0.049 28.663 28.738 -0.044 0.000 0.901 291 Q HN 0.500 nan 8.270 nan 0.000 0.429 292 Q N 0.451 120.201 119.800 -0.084 0.000 2.172 292 Q HA -0.077 4.261 4.340 -0.003 0.000 0.200 292 Q C 2.200 178.169 176.000 -0.052 0.000 0.964 292 Q CA 0.894 56.672 55.803 -0.040 0.000 0.855 292 Q CB -0.196 28.560 28.738 0.030 0.000 0.918 292 Q HN 0.605 nan 8.270 nan 0.000 0.444 293 I N -3.091 117.394 120.570 -0.142 0.000 2.614 293 I HA -0.105 4.063 4.170 -0.003 0.000 0.258 293 I C 1.905 178.006 176.117 -0.027 0.000 1.189 293 I CA 0.928 62.180 61.300 -0.081 0.000 1.462 293 I CB -0.292 37.634 38.000 -0.123 0.000 1.092 293 I HN -0.039 nan 8.210 nan 0.000 0.442 294 I N 1.155 121.689 120.570 -0.059 0.000 2.400 294 I HA -0.133 4.035 4.170 -0.003 0.000 0.248 294 I C 2.353 178.561 176.117 0.153 0.000 1.109 294 I CA 1.295 62.564 61.300 -0.051 0.000 1.425 294 I CB -0.282 37.660 38.000 -0.098 0.000 1.094 294 I HN 0.231 nan 8.210 nan 0.000 0.425 295 T N 0.281 114.860 114.554 0.042 0.000 2.901 295 T HA 0.084 4.432 4.350 -0.003 0.000 0.252 295 T C 0.936 175.469 174.700 -0.278 0.000 1.035 295 T CA 0.792 62.909 62.100 0.028 0.000 1.142 295 T CB 0.032 68.908 68.868 0.013 0.000 0.869 295 T HN 0.198 nan 8.240 nan 0.000 0.442 296 R N 1.371 121.578 120.500 -0.488 0.000 2.748 296 R HA 0.219 4.557 4.340 -0.003 0.000 0.283 296 R C -2.166 173.493 176.300 -1.068 0.000 1.507 296 R CA -1.498 53.811 56.100 -1.318 0.000 1.666 296 R CB 1.143 30.930 30.300 -0.854 0.000 1.237 296 R HN 0.240 nan 8.270 nan 0.000 0.633 297 P HA -0.184 nan 4.420 nan 0.000 0.219 297 P C 0.747 177.938 177.300 -0.181 0.000 1.146 297 P CA 1.170 64.147 63.100 -0.205 0.000 0.808 297 P CB 0.020 31.734 31.700 0.024 0.000 0.779 298 W N 0.622 121.907 121.300 -0.025 0.000 2.538 298 W HA 0.008 4.666 4.660 -0.004 0.000 0.254 298 W C 0.770 177.210 176.519 -0.132 0.000 1.249 298 W CA 0.589 57.893 57.345 -0.068 0.000 1.253 298 W CB -1.781 27.614 29.460 -0.108 0.000 1.130 298 W HN -0.151 nan 8.180 nan 0.000 0.618 299 D N -0.697 119.441 120.400 -0.437 0.000 2.340 299 D HA -0.000 4.638 4.640 -0.003 0.000 0.220 299 D C -0.589 175.212 176.300 -0.830 0.000 1.039 299 D CA 0.587 54.234 54.000 -0.588 0.000 0.866 299 D CB -0.222 40.044 40.800 -0.891 0.000 0.913 299 D HN 0.150 nan 8.370 nan 0.000 0.523 300 Y N -0.125 120.150 120.300 -0.041 0.000 2.462 300 Y HA 0.382 4.930 4.550 -0.003 0.000 0.346 300 Y C 1.153 177.068 175.900 0.025 0.000 0.976 300 Y CA -0.704 57.389 58.100 -0.012 0.000 1.044 300 Y CB 1.928 40.364 38.460 -0.041 0.000 1.230 300 Y HN -0.340 nan 8.280 nan 0.000 0.455 301 Q N 0.549 120.462 119.800 0.188 0.000 2.164 301 Q HA 0.350 4.688 4.340 -0.003 0.000 0.165 301 Q C -0.851 175.236 176.000 0.146 0.000 0.570 301 Q CA -0.243 55.651 55.803 0.152 0.000 0.759 301 Q CB 0.686 29.500 28.738 0.127 0.000 1.059 301 Q HN 0.380 nan 8.270 nan 0.000 0.464 302 V N 2.727 122.716 119.914 0.124 0.000 2.432 302 V HA 0.320 4.439 4.120 -0.003 0.000 0.275 302 V C -0.385 175.749 176.094 0.068 0.000 1.043 302 V CA -0.043 62.308 62.300 0.085 0.000 0.925 302 V CB 0.988 32.833 31.823 0.037 0.000 0.985 302 V HN 0.256 nan 8.190 nan 0.000 0.466 303 I N 5.205 125.814 120.570 0.065 0.000 2.406 303 I HA 0.459 4.627 4.170 -0.003 0.000 0.290 303 I C -0.604 175.556 176.117 0.073 0.000 0.999 303 I CA -0.736 60.592 61.300 0.046 0.000 1.124 303 I CB 2.062 40.066 38.000 0.007 0.000 1.289 303 I HN 0.260 nan 8.210 nan 0.000 0.441 304 V N 5.564 125.523 119.914 0.075 0.000 2.398 304 V HA 0.866 4.984 4.120 -0.003 0.000 0.286 304 V C 0.086 176.307 176.094 0.210 0.000 1.026 304 V CA -0.264 62.123 62.300 0.146 0.000 0.868 304 V CB 1.374 33.248 31.823 0.084 0.000 0.982 304 V HN 0.886 nan 8.190 nan 0.000 0.443 305 A N 7.158 130.099 122.820 0.202 0.000 2.606 305 A HA 0.957 5.276 4.320 -0.003 0.000 0.293 305 A C -3.120 174.326 177.584 -0.230 0.000 1.082 305 A CA -1.443 50.582 52.037 -0.020 0.000 0.685 305 A CB 2.233 21.176 19.000 -0.095 0.000 1.284 305 A HN 0.541 nan 8.150 nan 0.000 0.408 306 P HA 0.131 nan 4.420 nan 0.000 0.274 306 P C 0.458 177.564 177.300 -0.323 0.000 1.256 306 P CA -0.239 62.467 63.100 -0.657 0.000 0.795 306 P CB 0.675 31.857 31.700 -0.863 0.000 1.038 307 N N -0.047 118.507 118.700 -0.243 0.000 2.058 307 N HA -0.214 4.524 4.740 -0.003 0.000 0.200 307 N C 1.681 177.006 175.510 -0.309 0.000 1.033 307 N CA 1.566 54.418 53.050 -0.331 0.000 0.880 307 N CB -1.119 37.152 38.487 -0.359 0.000 1.069 307 N HN 0.284 nan 8.380 nan 0.000 0.461 308 L N 1.882 123.028 121.223 -0.128 0.000 1.994 308 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 308 L C 1.789 178.376 176.870 -0.472 0.000 1.071 308 L CA 1.658 56.384 54.840 -0.191 0.000 0.745 308 L CB -0.970 40.949 42.059 -0.233 0.000 0.892 308 L HN 0.200 nan 8.230 nan 0.000 0.431 309 N N -0.091 118.388 118.700 -0.368 0.000 2.166 309 N HA -0.124 4.614 4.740 -0.003 0.000 0.186 309 N C 1.767 177.169 175.510 -0.180 0.000 1.019 309 N CA 1.334 54.213 53.050 -0.285 0.000 0.856 309 N CB -0.740 37.615 38.487 -0.219 0.000 0.993 309 N HN 0.529 nan 8.380 nan 0.000 0.426 310 G N 0.535 109.224 108.800 -0.185 0.000 2.418 310 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 310 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 310 G C 1.363 176.212 174.900 -0.086 0.000 1.158 310 G CA 1.017 46.041 45.100 -0.126 0.000 0.771 310 G HN 0.317 nan 8.290 nan 0.000 0.545 311 D N -0.741 119.601 120.400 -0.097 0.000 2.084 311 D HA -0.146 4.492 4.640 -0.003 0.000 0.194 311 D C 2.182 178.586 176.300 0.174 0.000 0.990 311 D CA 0.874 54.887 54.000 0.021 0.000 0.826 311 D CB -0.176 40.668 40.800 0.074 0.000 0.971 311 D HN 0.270 nan 8.370 nan 0.000 0.453 312 Y N 0.037 120.319 120.300 -0.030 0.000 2.181 312 Y HA -0.064 4.484 4.550 -0.003 0.000 0.288 312 Y C 2.378 178.243 175.900 -0.058 0.000 1.146 312 Y CA 0.304 58.379 58.100 -0.041 0.000 1.164 312 Y CB -1.128 37.304 38.460 -0.048 0.000 0.982 312 Y HN 0.097 nan 8.280 nan 0.000 0.515 313 I N 0.124 120.753 120.570 0.099 0.000 2.252 313 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 313 I C 2.529 178.642 176.117 -0.008 0.000 1.102 313 I CA 1.681 62.986 61.300 0.008 0.000 1.385 313 I CB -0.598 37.376 38.000 -0.042 0.000 1.064 313 I HN 0.189 nan 8.210 nan 0.000 0.414 314 S N -0.568 115.130 115.700 -0.003 0.000 2.383 314 S HA -0.156 4.312 4.470 -0.003 0.000 0.227 314 S C 1.817 176.420 174.600 0.004 0.000 1.026 314 S CA 1.176 59.369 58.200 -0.010 0.000 0.981 314 S CB -0.649 62.533 63.200 -0.030 0.000 0.818 314 S HN 0.433 nan 8.310 nan 0.000 0.472 315 D N 2.397 122.809 120.400 0.020 0.000 2.117 315 D HA 0.075 4.713 4.640 -0.003 0.000 0.198 315 D C 2.292 178.587 176.300 -0.009 0.000 0.982 315 D CA 1.406 55.415 54.000 0.014 0.000 0.828 315 D CB -0.605 40.210 40.800 0.025 0.000 0.967 315 D HN 0.554 nan 8.370 nan 0.000 0.464 316 A N 1.221 124.028 122.820 -0.022 0.000 1.898 316 A HA -0.026 4.292 4.320 -0.003 0.000 0.216 316 A C 2.343 179.897 177.584 -0.051 0.000 1.181 316 A CA 2.118 54.124 52.037 -0.052 0.000 0.620 316 A CB -0.705 18.256 19.000 -0.066 0.000 0.819 316 A HN 0.226 nan 8.150 nan 0.000 0.442 317 A N -0.543 122.258 122.820 -0.033 0.000 1.908 317 A HA -0.104 4.215 4.320 -0.003 0.000 0.218 317 A C 2.430 180.022 177.584 0.014 0.000 1.181 317 A CA 2.144 54.172 52.037 -0.016 0.000 0.627 317 A CB -0.908 18.092 19.000 0.001 0.000 0.818 317 A HN 0.444 nan 8.150 nan 0.000 0.445 318 S N -0.385 115.328 115.700 0.022 0.000 2.399 318 S HA -0.009 4.459 4.470 -0.003 0.000 0.231 318 S C 2.216 176.839 174.600 0.039 0.000 1.022 318 S CA 1.061 59.289 58.200 0.046 0.000 0.983 318 S CB -0.366 62.860 63.200 0.044 0.000 0.803 318 S HN 0.792 nan 8.310 nan 0.000 0.480 319 A N 1.326 124.150 122.820 0.006 0.000 1.930 319 A HA 0.053 4.372 4.320 -0.003 0.000 0.217 319 A C 2.045 179.621 177.584 -0.012 0.000 1.175 319 A CA 0.935 52.968 52.037 -0.007 0.000 0.627 319 A CB -0.589 18.391 19.000 -0.034 0.000 0.815 319 A HN 0.459 nan 8.150 nan 0.000 0.443 320 L N -0.018 121.184 121.223 -0.035 0.000 2.046 320 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 320 L C 2.241 179.149 176.870 0.063 0.000 1.077 320 L CA 1.483 56.293 54.840 -0.049 0.000 0.747 320 L CB -0.490 41.473 42.059 -0.161 0.000 0.896 320 L HN 0.428 nan 8.230 nan 0.000 0.432 321 V N -2.879 117.092 119.914 0.094 0.000 3.646 321 V HA 0.386 4.504 4.120 -0.003 0.000 0.277 321 V C 1.254 177.481 176.094 0.223 0.000 1.274 321 V CA 0.265 62.664 62.300 0.164 0.000 1.164 321 V CB -0.768 31.195 31.823 0.233 0.000 0.926 321 V HN 0.523 nan 8.190 nan 0.000 0.442 322 G N 0.129 109.004 108.800 0.124 0.000 2.221 322 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.265 322 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.265 322 G C 0.630 175.596 174.900 0.111 0.000 1.041 322 G CA 0.190 45.350 45.100 0.099 0.000 0.807 322 G HN 1.551 nan 8.290 nan 0.000 0.502 323 G N -0.883 107.988 108.800 0.117 0.000 3.993 323 G HA2 0.511 4.470 3.960 -0.003 0.000 0.294 323 G HA3 0.511 4.470 3.960 -0.003 0.000 0.294 323 G C 1.333 176.283 174.900 0.083 0.000 1.043 323 G CA 0.362 45.533 45.100 0.119 0.000 0.839 323 G HN 0.460 nan 8.290 nan 0.000 0.516 324 I N 0.937 121.540 120.570 0.055 0.000 2.163 324 I HA -0.136 4.032 4.170 -0.003 0.000 0.243 324 I C 2.806 178.952 176.117 0.049 0.000 1.085 324 I CA 1.693 63.019 61.300 0.043 0.000 1.347 324 I CB 0.058 38.073 38.000 0.025 0.000 1.044 324 I HN 0.275 nan 8.210 nan 0.000 0.408 325 G N -0.148 108.667 108.800 0.025 0.000 2.650 325 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.214 325 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.214 325 G C 1.478 176.414 174.900 0.059 0.000 1.136 325 G CA 0.097 45.203 45.100 0.011 0.000 0.789 325 G HN 0.291 nan 8.290 nan 0.000 0.536 326 M N 0.756 120.391 119.600 0.058 0.000 2.371 326 M HA 0.346 4.824 4.480 -0.003 0.000 0.246 326 M C 1.145 177.493 176.300 0.081 0.000 1.103 326 M CA -0.352 54.982 55.300 0.058 0.000 1.010 326 M CB 0.925 33.547 32.600 0.036 0.000 1.457 326 M HN 0.119 nan 8.290 nan 0.000 0.486 327 A N 1.852 124.723 122.820 0.084 0.000 2.515 327 A HA 0.525 4.843 4.320 -0.003 0.000 0.263 327 A C 0.452 178.050 177.584 0.023 0.000 1.096 327 A CA -0.047 52.028 52.037 0.063 0.000 0.769 327 A CB -0.296 18.732 19.000 0.047 0.000 1.040 327 A HN 0.450 nan 8.150 nan 0.000 0.505 328 A N 2.596 125.435 122.820 0.033 0.000 2.279 328 A HA 0.863 5.181 4.320 -0.003 0.000 0.303 328 A C 0.560 178.128 177.584 -0.028 0.000 1.108 328 A CA 0.136 52.175 52.037 0.003 0.000 0.830 328 A CB 1.010 20.037 19.000 0.045 0.000 1.106 328 A HN 1.949 nan 8.150 nan 0.000 0.493 329 G N -0.737 108.028 108.800 -0.058 0.000 2.684 329 G HA2 0.621 4.579 3.960 -0.003 0.000 0.290 329 G HA3 0.621 4.579 3.960 -0.003 0.000 0.290 329 G C -1.188 173.648 174.900 -0.107 0.000 1.425 329 G CA -0.329 44.713 45.100 -0.096 0.000 0.822 329 G HN 1.163 nan 8.290 nan 0.000 0.482 330 M N 0.794 120.300 119.600 -0.157 0.000 2.365 330 M HA 0.423 4.901 4.480 -0.003 0.000 0.288 330 M C -2.188 173.970 176.300 -0.236 0.000 1.152 330 M CA -0.733 54.463 55.300 -0.173 0.000 0.948 330 M CB 2.132 34.648 32.600 -0.140 0.000 1.729 330 M HN 0.474 nan 8.290 nan 0.000 0.487 331 N N 4.848 123.406 118.700 -0.238 0.000 2.392 331 N HA 0.564 5.302 4.740 -0.003 0.000 0.283 331 N C -1.718 173.593 175.510 -0.332 0.000 1.003 331 N CA -0.341 52.551 53.050 -0.263 0.000 0.892 331 N CB 2.220 40.586 38.487 -0.203 0.000 1.193 331 N HN 0.741 nan 8.380 nan 0.000 0.487 332 M N 1.933 121.302 119.600 -0.386 0.000 2.465 332 M HA 0.538 5.016 4.480 -0.003 0.000 0.316 332 M C -0.295 175.654 176.300 -0.585 0.000 1.121 332 M CA -0.498 54.529 55.300 -0.455 0.000 0.934 332 M CB 1.797 34.187 32.600 -0.350 0.000 1.692 332 M HN 0.565 nan 8.290 nan 0.000 0.444 333 G N 1.430 109.939 108.800 -0.485 0.000 3.234 333 G HA2 0.388 4.346 3.960 -0.003 0.000 0.159 333 G HA3 0.388 4.346 3.960 -0.003 0.000 0.159 333 G C -1.396 173.382 174.900 -0.202 0.000 1.175 333 G CA -0.422 44.374 45.100 -0.506 0.000 0.900 333 G HN 0.631 nan 8.290 nan 0.000 0.621 334 D N 0.681 121.089 120.400 0.013 0.000 2.396 334 D HA 0.438 5.076 4.640 -0.003 0.000 0.225 334 D C 1.010 177.070 176.300 -0.401 0.000 1.121 334 D CA 0.801 54.818 54.000 0.028 0.000 0.853 334 D CB 0.748 41.691 40.800 0.239 0.000 1.043 334 D HN 0.913 nan 8.370 nan 0.000 0.500 335 G N 2.621 111.046 108.800 -0.625 0.000 2.179 335 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.257 335 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.257 335 G C 0.237 174.987 174.900 -0.251 0.000 1.010 335 G CA 0.214 44.649 45.100 -1.108 0.000 0.736 335 G HN 0.567 nan 8.290 nan 0.000 0.513 336 I N -0.902 119.648 120.570 -0.034 0.000 2.722 336 I HA 0.697 4.865 4.170 -0.003 0.000 0.292 336 I C -0.771 175.081 176.117 -0.441 0.000 1.267 336 I CA -0.437 60.794 61.300 -0.116 0.000 1.036 336 I CB 1.897 39.827 38.000 -0.115 0.000 1.281 336 I HN 0.796 nan 8.210 nan 0.000 0.423 337 A N 6.069 128.541 122.820 -0.580 0.000 2.574 337 A HA 0.786 5.104 4.320 -0.003 0.000 0.297 337 A C -2.049 175.303 177.584 -0.387 0.000 1.062 337 A CA -0.494 51.113 52.037 -0.716 0.000 0.686 337 A CB 2.025 20.126 19.000 -1.498 0.000 1.285 337 A HN 0.421 nan 8.150 nan 0.000 0.403 338 V N 1.461 121.200 119.914 -0.292 0.000 2.443 338 V HA 0.682 4.800 4.120 -0.003 0.000 0.293 338 V C 0.441 176.446 176.094 -0.149 0.000 1.021 338 V CA -0.193 62.005 62.300 -0.170 0.000 0.848 338 V CB 1.313 33.055 31.823 -0.135 0.000 0.998 338 V HN 1.449 nan 8.190 nan 0.000 0.424 339 A N 4.888 127.653 122.820 -0.092 0.000 2.304 339 A HA 0.937 5.255 4.320 -0.003 0.000 0.301 339 A C -0.143 177.407 177.584 -0.057 0.000 1.132 339 A CA -0.353 51.644 52.037 -0.067 0.000 0.819 339 A CB 0.763 19.756 19.000 -0.012 0.000 1.094 339 A HN 1.058 nan 8.150 nan 0.000 0.492 340 E N 1.314 121.468 120.200 -0.077 0.000 2.388 340 E HA 0.503 4.852 4.350 -0.003 0.000 0.281 340 E C -3.248 173.271 176.600 -0.136 0.000 1.046 340 E CA -1.927 54.415 56.400 -0.097 0.000 0.825 340 E CB 1.749 31.387 29.700 -0.103 0.000 1.243 340 E HN 0.370 nan 8.360 nan 0.000 0.438 341 P HA 0.001 nan 4.420 nan 0.000 0.274 341 P C 0.727 177.843 177.300 -0.306 0.000 1.237 341 P CA -0.495 62.422 63.100 -0.304 0.000 0.793 341 P CB 1.401 32.746 31.700 -0.591 0.000 0.977 342 V N 0.769 120.560 119.914 -0.205 0.000 2.358 342 V HA -0.166 3.952 4.120 -0.003 0.000 0.246 342 V C 1.461 177.502 176.094 -0.089 0.000 1.047 342 V CA 1.768 64.003 62.300 -0.108 0.000 1.035 342 V CB -2.004 29.801 31.823 -0.030 0.000 0.658 342 V HN 0.763 nan 8.190 nan 0.000 0.452 343 H N 0.127 119.190 119.070 -0.011 0.000 2.913 343 H HA 0.434 4.988 4.556 -0.003 0.000 0.365 343 H C 0.627 175.942 175.328 -0.021 0.000 1.155 343 H CA 0.081 56.120 56.048 -0.016 0.000 1.417 343 H CB -0.040 29.700 29.762 -0.037 0.000 1.386 343 H HN 0.153 nan 8.280 nan 0.000 0.614 344 G N -0.473 108.472 108.800 0.242 0.000 2.531 344 G HA2 0.209 4.167 3.960 -0.003 0.000 0.253 344 G HA3 0.209 4.167 3.960 -0.003 0.000 0.253 344 G C 0.930 175.943 174.900 0.190 0.000 1.439 344 G CA -0.188 44.998 45.100 0.144 0.000 1.056 344 G HN 0.966 nan 8.290 nan 0.000 0.555 345 T N -2.753 111.848 114.554 0.077 0.000 3.072 345 T HA 0.258 4.606 4.350 -0.003 0.000 0.266 345 T C 1.588 176.309 174.700 0.034 0.000 1.127 345 T CA 1.316 63.448 62.100 0.054 0.000 1.107 345 T CB -0.438 68.437 68.868 0.012 0.000 0.910 345 T HN 2.027 nan 8.240 nan 0.000 0.513 346 A N 2.792 125.628 122.820 0.027 0.000 2.415 346 A HA -0.100 4.218 4.320 -0.003 0.000 0.292 346 A C -0.170 177.464 177.584 0.084 0.000 1.452 346 A CA 0.602 52.657 52.037 0.030 0.000 0.750 346 A CB -1.750 17.200 19.000 -0.082 0.000 1.099 346 A HN 0.563 nan 8.150 nan 0.000 0.391 347 P HA -0.229 nan 4.420 nan 0.000 0.217 347 P C 1.132 178.450 177.300 0.031 0.000 1.151 347 P CA 1.741 64.857 63.100 0.026 0.000 0.849 347 P CB -0.056 31.646 31.700 0.004 0.000 0.787 348 K N -1.645 118.791 120.400 0.061 0.000 2.442 348 K HA -0.110 4.208 4.320 -0.003 0.000 0.198 348 K C 1.410 177.896 176.600 -0.190 0.000 1.044 348 K CA 1.087 57.345 56.287 -0.048 0.000 0.948 348 K CB -0.306 32.161 32.500 -0.055 0.000 0.762 348 K HN 0.320 nan 8.250 nan 0.000 0.472 349 Y N -0.336 119.934 120.300 -0.050 0.000 2.453 349 Y HA 0.288 4.836 4.550 -0.003 0.000 0.247 349 Y C 0.616 176.486 175.900 -0.050 0.000 1.124 349 Y CA -0.798 57.270 58.100 -0.053 0.000 1.243 349 Y CB 0.373 38.792 38.460 -0.069 0.000 1.213 349 Y HN -0.151 nan 8.280 nan 0.000 0.523 350 A N 0.897 123.763 122.820 0.078 0.000 2.553 350 A HA 0.360 4.678 4.320 -0.003 0.000 0.258 350 A C 1.638 179.224 177.584 0.003 0.000 1.069 350 A CA 1.125 53.177 52.037 0.024 0.000 0.767 350 A CB -1.066 17.925 19.000 -0.014 0.000 0.997 350 A HN 1.010 nan 8.150 nan 0.000 0.512 351 G N 2.347 111.153 108.800 0.011 0.000 2.143 351 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.248 351 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.248 351 G C 0.603 175.505 174.900 0.003 0.000 0.991 351 G CA 0.815 45.918 45.100 0.005 0.000 0.689 351 G HN 0.834 nan 8.290 nan 0.000 0.522 352 K N -0.088 120.318 120.400 0.012 0.000 2.358 352 K HA 0.245 4.563 4.320 -0.003 0.000 0.197 352 K C 0.928 177.539 176.600 0.019 0.000 1.025 352 K CA 0.173 56.462 56.287 0.002 0.000 1.104 352 K CB 0.426 32.912 32.500 -0.023 0.000 0.855 352 K HN 0.220 nan 8.250 nan 0.000 0.531 353 D N 0.812 121.228 120.400 0.028 0.000 2.811 353 D HA -0.191 4.447 4.640 -0.003 0.000 0.231 353 D C 0.111 176.433 176.300 0.037 0.000 1.157 353 D CA 0.679 54.696 54.000 0.028 0.000 0.716 353 D CB -1.021 39.790 40.800 0.019 0.000 1.077 353 D HN 0.290 nan 8.370 nan 0.000 0.428 354 L N -0.903 120.358 121.223 0.064 0.000 2.685 354 L HA 0.309 4.647 4.340 -0.003 0.000 0.235 354 L C 1.300 178.203 176.870 0.055 0.000 1.070 354 L CA -0.672 54.220 54.840 0.086 0.000 0.888 354 L CB 0.094 42.251 42.059 0.162 0.000 1.203 354 L HN 0.126 nan 8.230 nan 0.000 0.499 355 I N 1.607 122.198 120.570 0.035 0.000 2.815 355 I HA -0.113 4.056 4.170 -0.003 0.000 0.291 355 I C 0.624 176.663 176.117 -0.131 0.000 1.209 355 I CA 0.297 61.535 61.300 -0.103 0.000 1.431 355 I CB 0.221 38.162 38.000 -0.097 0.000 1.351 355 I HN 0.078 nan 8.210 nan 0.000 0.585 356 N N 8.924 127.497 118.700 -0.213 0.000 2.411 356 N HA 0.236 4.974 4.740 -0.003 0.000 0.259 356 N C -1.962 173.482 175.510 -0.110 0.000 1.103 356 N CA -1.926 50.992 53.050 -0.219 0.000 0.954 356 N CB 0.976 39.311 38.487 -0.254 0.000 1.085 356 N HN 0.391 nan 8.380 nan 0.000 0.485 357 P HA 0.057 nan 4.420 nan 0.000 0.249 357 P C 0.750 178.108 177.300 0.096 0.000 1.229 357 P CA 0.203 63.346 63.100 0.072 0.000 0.788 357 P CB 0.434 32.203 31.700 0.115 0.000 1.072 358 S N 1.328 117.080 115.700 0.088 0.000 2.372 358 S HA -0.217 4.251 4.470 -0.003 0.000 0.227 358 S C 2.202 176.815 174.600 0.023 0.000 1.044 358 S CA 1.798 60.034 58.200 0.060 0.000 1.050 358 S CB -1.010 62.178 63.200 -0.020 0.000 0.901 358 S HN 0.281 nan 8.310 nan 0.000 0.447 359 A N 1.268 124.121 122.820 0.056 0.000 1.883 359 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 359 A C 2.100 179.699 177.584 0.025 0.000 1.186 359 A CA 2.041 54.114 52.037 0.060 0.000 0.624 359 A CB -0.743 18.348 19.000 0.151 0.000 0.822 359 A HN 0.472 nan 8.150 nan 0.000 0.444 360 E N 0.071 120.300 120.200 0.049 0.000 2.072 360 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 360 E C 1.741 178.349 176.600 0.014 0.000 0.985 360 E CA 1.292 57.700 56.400 0.013 0.000 0.801 360 E CB -0.356 29.361 29.700 0.029 0.000 0.750 360 E HN 0.651 nan 8.360 nan 0.000 0.452 361 I N 0.099 120.682 120.570 0.023 0.000 2.163 361 I HA -0.289 3.879 4.170 -0.003 0.000 0.243 361 I C 2.211 178.349 176.117 0.035 0.000 1.085 361 I CA 1.034 62.347 61.300 0.021 0.000 1.347 361 I CB -0.294 37.719 38.000 0.021 0.000 1.044 361 I HN 0.155 nan 8.210 nan 0.000 0.408 362 L N -0.156 121.082 121.223 0.024 0.000 2.201 362 L HA -0.163 4.175 4.340 -0.003 0.000 0.212 362 L C 2.598 179.511 176.870 0.072 0.000 1.105 362 L CA 0.867 55.735 54.840 0.047 0.000 0.775 362 L CB -0.439 41.638 42.059 0.030 0.000 0.913 362 L HN 0.175 nan 8.230 nan 0.000 0.440 363 S N -0.195 115.532 115.700 0.045 0.000 2.368 363 S HA -0.112 4.356 4.470 -0.003 0.000 0.224 363 S C 2.224 176.866 174.600 0.071 0.000 1.029 363 S CA 1.100 59.323 58.200 0.039 0.000 0.988 363 S CB -0.166 63.031 63.200 -0.004 0.000 0.838 363 S HN 0.504 nan 8.310 nan 0.000 0.462 364 A N 1.029 123.899 122.820 0.083 0.000 1.877 364 A HA -0.085 4.233 4.320 -0.003 0.000 0.216 364 A C 2.270 179.943 177.584 0.149 0.000 1.186 364 A CA 1.935 54.053 52.037 0.136 0.000 0.620 364 A CB -1.145 17.939 19.000 0.139 0.000 0.822 364 A HN 0.475 nan 8.150 nan 0.000 0.443 365 S N -0.793 114.988 115.700 0.134 0.000 2.383 365 S HA -0.161 4.307 4.470 -0.003 0.000 0.229 365 S C 1.918 176.614 174.600 0.160 0.000 1.030 365 S CA 1.628 59.917 58.200 0.148 0.000 1.002 365 S CB -0.454 62.828 63.200 0.136 0.000 0.829 365 S HN 0.486 nan 8.310 nan 0.000 0.467 366 L N 1.067 122.385 121.223 0.159 0.000 2.056 366 L HA 0.158 4.496 4.340 -0.003 0.000 0.207 366 L C 2.101 179.087 176.870 0.192 0.000 1.078 366 L CA 1.597 56.556 54.840 0.198 0.000 0.749 366 L CB -0.880 41.286 42.059 0.179 0.000 0.901 366 L HN 0.438 nan 8.230 nan 0.000 0.433 367 L N -0.683 120.627 121.223 0.145 0.000 2.027 367 L HA -0.120 4.219 4.340 -0.003 0.000 0.206 367 L C 2.245 179.194 176.870 0.131 0.000 1.074 367 L CA 1.917 56.840 54.840 0.137 0.000 0.745 367 L CB -0.385 41.731 42.059 0.096 0.000 0.898 367 L HN 0.286 nan 8.230 nan 0.000 0.433 368 I N -1.122 119.501 120.570 0.087 0.000 2.400 368 I HA -0.038 4.130 4.170 -0.003 0.000 0.248 368 I C 2.347 178.502 176.117 0.063 0.000 1.109 368 I CA 0.976 62.270 61.300 -0.010 0.000 1.425 368 I CB -0.820 37.193 38.000 0.022 0.000 1.094 368 I HN 0.341 nan 8.210 nan 0.000 0.425 369 G N 0.023 108.910 108.800 0.146 0.000 2.430 369 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.216 369 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.216 369 G C 1.562 176.519 174.900 0.094 0.000 1.146 369 G CA 0.409 45.609 45.100 0.167 0.000 0.793 369 G HN 0.235 nan 8.290 nan 0.000 0.537 370 E N -0.285 119.963 120.200 0.081 0.000 2.110 370 E HA 0.123 4.471 4.350 -0.003 0.000 0.194 370 E C 2.033 178.671 176.600 0.063 0.000 0.944 370 E CA -0.325 56.066 56.400 -0.016 0.000 0.899 370 E CB -0.535 29.133 29.700 -0.053 0.000 0.907 370 E HN 0.241 nan 8.360 nan 0.000 0.473 371 F N 1.687 121.659 119.950 0.037 0.000 2.120 371 F HA -0.142 4.384 4.527 -0.003 0.000 0.300 371 F C 2.305 178.089 175.800 -0.027 0.000 1.095 371 F CA 1.580 59.598 58.000 0.031 0.000 1.249 371 F CB -0.070 38.947 39.000 0.028 0.000 0.995 371 F HN -0.055 nan 8.300 nan 0.000 0.480 372 M N -1.121 118.434 119.600 -0.076 0.000 2.556 372 M HA 0.197 4.676 4.480 -0.003 0.000 0.245 372 M C 1.586 177.790 176.300 -0.159 0.000 1.128 372 M CA 0.891 56.038 55.300 -0.255 0.000 1.069 372 M CB 0.015 32.372 32.600 -0.405 0.000 1.469 372 M HN 0.337 nan 8.290 nan 0.000 0.494 373 G N -0.627 108.157 108.800 -0.028 0.000 2.179 373 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.260 373 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.260 373 G C -0.352 174.741 174.900 0.321 0.000 0.977 373 G CA -0.316 44.844 45.100 0.099 0.000 0.641 373 G HN 0.488 nan 8.290 nan 0.000 0.533 374 W N 2.411 123.736 121.300 0.042 0.000 1.395 374 W HA 0.520 5.178 4.660 -0.004 0.000 0.451 374 W C 1.564 178.179 176.519 0.160 0.000 0.619 374 W CA -1.036 56.393 57.345 0.140 0.000 2.212 374 W CB -0.797 28.783 29.460 0.201 0.000 1.537 374 W HN 0.422 nan 8.180 nan 0.000 0.275 375 R N 0.983 121.656 120.500 0.288 0.000 2.134 375 R HA -0.298 4.040 4.340 -0.003 0.000 0.248 375 R C 1.362 177.752 176.300 0.150 0.000 1.143 375 R CA 2.579 58.777 56.100 0.165 0.000 0.957 375 R CB 0.097 30.454 30.300 0.095 0.000 0.867 375 R HN 0.176 nan 8.270 nan 0.000 0.441 376 E N -0.385 119.907 120.200 0.153 0.000 2.209 376 E HA -0.148 4.201 4.350 -0.003 0.000 0.196 376 E C 1.900 178.504 176.600 0.006 0.000 0.993 376 E CA 1.347 57.763 56.400 0.027 0.000 0.819 376 E CB 0.002 29.645 29.700 -0.095 0.000 0.745 376 E HN 0.184 nan 8.360 nan 0.000 0.477 377 V N 1.229 121.208 119.914 0.107 0.000 2.295 377 V HA -0.295 3.823 4.120 -0.003 0.000 0.246 377 V C 2.335 178.507 176.094 0.130 0.000 1.049 377 V CA 1.991 64.369 62.300 0.130 0.000 1.024 377 V CB -0.462 31.537 31.823 0.294 0.000 0.648 377 V HN 0.261 nan 8.190 nan 0.000 0.447 378 K N 0.263 120.754 120.400 0.151 0.000 2.032 378 K HA -0.206 4.112 4.320 -0.003 0.000 0.209 378 K C 2.308 178.988 176.600 0.133 0.000 1.048 378 K CA 2.117 58.490 56.287 0.145 0.000 0.927 378 K CB -0.291 32.294 32.500 0.142 0.000 0.712 378 K HN 0.459 nan 8.250 nan 0.000 0.441 379 S N 1.062 116.824 115.700 0.105 0.000 2.370 379 S HA -0.174 4.295 4.470 -0.003 0.000 0.226 379 S C 1.854 176.518 174.600 0.107 0.000 1.033 379 S CA 1.418 59.674 58.200 0.093 0.000 1.011 379 S CB -0.293 62.933 63.200 0.043 0.000 0.852 379 S HN 0.358 nan 8.310 nan 0.000 0.457 380 I N 1.333 121.948 120.570 0.075 0.000 2.439 380 I HA -0.035 4.134 4.170 -0.003 0.000 0.251 380 I C 1.946 178.175 176.117 0.185 0.000 1.139 380 I CA 0.797 62.157 61.300 0.100 0.000 1.438 380 I CB -0.256 37.757 38.000 0.021 0.000 1.085 380 I HN 0.053 nan 8.210 nan 0.000 0.427 381 V N 0.642 120.639 119.914 0.138 0.000 2.323 381 V HA -0.220 3.898 4.120 -0.003 0.000 0.244 381 V C 2.338 178.500 176.094 0.113 0.000 1.041 381 V CA 1.938 64.306 62.300 0.113 0.000 1.025 381 V CB -0.734 31.147 31.823 0.097 0.000 0.656 381 V HN 0.421 nan 8.190 nan 0.000 0.451 382 E N -0.650 119.653 120.200 0.171 0.000 2.153 382 E HA -0.256 4.093 4.350 -0.003 0.000 0.194 382 E C 2.091 178.822 176.600 0.219 0.000 0.988 382 E CA 1.623 58.169 56.400 0.243 0.000 0.811 382 E CB -0.277 29.636 29.700 0.355 0.000 0.746 382 E HN 0.791 nan 8.360 nan 0.000 0.466 383 Y N 1.649 121.992 120.300 0.070 0.000 2.145 383 Y HA -0.200 4.348 4.550 -0.003 0.000 0.286 383 Y C 2.316 178.194 175.900 -0.036 0.000 1.145 383 Y CA 1.493 59.604 58.100 0.019 0.000 1.148 383 Y CB -0.423 38.039 38.460 0.004 0.000 0.981 383 Y HN -0.033 nan 8.280 nan 0.000 0.507 384 A N 0.774 123.523 122.820 -0.119 0.000 1.902 384 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 384 A C 2.330 179.768 177.584 -0.244 0.000 1.181 384 A CA 2.017 53.907 52.037 -0.245 0.000 0.623 384 A CB -1.151 17.870 19.000 0.034 0.000 0.818 384 A HN 0.614 nan 8.150 nan 0.000 0.443 385 I N -1.028 119.465 120.570 -0.128 0.000 2.163 385 I HA -0.256 3.912 4.170 -0.003 0.000 0.240 385 I C 2.761 178.827 176.117 -0.085 0.000 1.081 385 I CA 1.349 62.592 61.300 -0.095 0.000 1.353 385 I CB -0.359 37.530 38.000 -0.185 0.000 1.054 385 I HN 0.281 nan 8.210 nan 0.000 0.407 386 R N 0.573 121.046 120.500 -0.045 0.000 2.127 386 R HA -0.230 4.108 4.340 -0.003 0.000 0.238 386 R C 2.267 178.438 176.300 -0.215 0.000 1.134 386 R CA 1.347 57.419 56.100 -0.046 0.000 0.975 386 R CB -0.283 30.018 30.300 0.002 0.000 0.865 386 R HN 0.160 nan 8.270 nan 0.000 0.447 387 K N 0.770 120.901 120.400 -0.449 0.000 2.057 387 K HA -0.038 4.280 4.320 -0.003 0.000 0.206 387 K C 1.885 178.160 176.600 -0.541 0.000 1.050 387 K CA 1.473 57.340 56.287 -0.700 0.000 0.935 387 K CB -0.233 31.453 32.500 -1.356 0.000 0.715 387 K HN 0.129 nan 8.250 nan 0.000 0.439 388 A N 0.101 122.723 122.820 -0.331 0.000 1.877 388 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 388 A C 2.298 179.917 177.584 0.059 0.000 1.186 388 A CA 1.861 53.934 52.037 0.060 0.000 0.620 388 A CB -0.852 18.285 19.000 0.230 0.000 0.822 388 A HN 0.120 nan 8.150 nan 0.000 0.443 389 V N 0.071 119.993 119.914 0.013 0.000 2.287 389 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 389 V C 2.746 178.830 176.094 -0.017 0.000 1.053 389 V CA 2.094 64.397 62.300 0.005 0.000 1.027 389 V CB -0.786 31.023 31.823 -0.024 0.000 0.646 389 V HN 0.538 nan 8.190 nan 0.000 0.447 390 Q N 0.005 119.769 119.800 -0.060 0.000 2.124 390 Q HA -0.124 4.214 4.340 -0.003 0.000 0.202 390 Q C 2.328 178.317 176.000 -0.019 0.000 0.977 390 Q CA 1.828 57.601 55.803 -0.049 0.000 0.850 390 Q CB -0.506 28.183 28.738 -0.082 0.000 0.901 390 Q HN 0.640 nan 8.270 nan 0.000 0.429 391 S N 0.432 116.125 115.700 -0.012 0.000 2.603 391 S HA 0.054 4.522 4.470 -0.003 0.000 0.220 391 S C 0.129 174.766 174.600 0.062 0.000 0.967 391 S CA -0.074 58.152 58.200 0.043 0.000 0.920 391 S CB 0.132 63.400 63.200 0.113 0.000 0.773 391 S HN 0.323 nan 8.310 nan 0.000 0.529 392 K N 0.801 121.232 120.400 0.051 0.000 3.071 392 K HA -0.129 4.189 4.320 -0.003 0.000 0.265 392 K C -1.055 175.589 176.600 0.074 0.000 1.060 392 K CA 0.511 56.830 56.287 0.053 0.000 0.767 392 K CB -1.095 31.430 32.500 0.042 0.000 1.241 392 K HN 0.173 nan 8.250 nan 0.000 0.486 393 K N 1.233 121.703 120.400 0.118 0.000 2.360 393 K HA 0.273 4.591 4.320 -0.003 0.000 0.235 393 K C 0.134 176.863 176.600 0.216 0.000 1.077 393 K CA -0.288 56.091 56.287 0.153 0.000 1.035 393 K CB 0.890 33.502 32.500 0.187 0.000 1.623 393 K HN 0.242 nan 8.250 nan 0.000 0.462 394 V N -1.956 118.016 119.914 0.096 0.000 3.160 394 V HA 0.589 4.707 4.120 -0.003 0.000 0.310 394 V C 0.279 176.293 176.094 -0.134 0.000 1.181 394 V CA -1.075 61.190 62.300 -0.058 0.000 1.047 394 V CB 1.496 33.262 31.823 -0.095 0.000 1.068 394 V HN 0.520 nan 8.190 nan 0.000 0.441 395 T N 0.143 114.503 114.554 -0.322 0.000 2.813 395 T HA 0.261 4.609 4.350 -0.003 0.000 0.297 395 T C 1.105 175.731 174.700 -0.123 0.000 1.036 395 T CA 0.543 62.517 62.100 -0.210 0.000 1.044 395 T CB 0.687 69.383 68.868 -0.286 0.000 0.993 395 T HN 1.130 nan 8.240 nan 0.000 0.535 396 Q N 1.255 121.018 119.800 -0.062 0.000 2.197 396 Q HA -0.234 4.105 4.340 -0.003 0.000 0.207 396 Q C 1.658 177.640 176.000 -0.031 0.000 0.984 396 Q CA 2.056 57.846 55.803 -0.023 0.000 0.869 396 Q CB -0.666 28.086 28.738 0.024 0.000 0.906 396 Q HN 0.853 nan 8.270 nan 0.000 0.426 397 D N 1.331 121.688 120.400 -0.072 0.000 2.149 397 D HA -0.210 4.428 4.640 -0.003 0.000 0.198 397 D C 1.799 178.075 176.300 -0.041 0.000 0.990 397 D CA 1.230 55.185 54.000 -0.075 0.000 0.839 397 D CB -0.303 40.409 40.800 -0.147 0.000 0.948 397 D HN 0.427 nan 8.370 nan 0.000 0.460 398 L N 0.122 121.308 121.223 -0.061 0.000 2.375 398 L HA 0.164 4.502 4.340 -0.003 0.000 0.215 398 L C 2.531 179.408 176.870 0.010 0.000 1.108 398 L CA 0.565 55.388 54.840 -0.027 0.000 0.830 398 L CB -0.200 41.819 42.059 -0.068 0.000 0.959 398 L HN 0.019 nan 8.230 nan 0.000 0.457 399 A N 0.901 123.720 122.820 -0.003 0.000 2.235 399 A HA -0.104 4.214 4.320 -0.003 0.000 0.208 399 A C 2.256 179.858 177.584 0.029 0.000 1.172 399 A CA 0.431 52.477 52.037 0.015 0.000 0.786 399 A CB -0.559 18.442 19.000 0.002 0.000 0.804 399 A HN 0.506 nan 8.150 nan 0.000 0.479 400 R N -1.109 119.418 120.500 0.044 0.000 2.081 400 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 400 R C 0.983 177.287 176.300 0.007 0.000 1.131 400 R CA 1.993 58.114 56.100 0.034 0.000 0.960 400 R CB -0.614 29.728 30.300 0.071 0.000 0.856 400 R HN 0.497 nan 8.270 nan 0.000 0.436 401 H N -0.313 118.762 119.070 0.007 0.000 2.519 401 H HA 0.354 4.908 4.556 -0.003 0.000 0.289 401 H C -0.326 175.011 175.328 0.014 0.000 1.040 401 H CA 0.082 56.138 56.048 0.013 0.000 1.165 401 H CB 0.415 30.190 29.762 0.022 0.000 1.462 401 H HN 0.109 nan 8.280 nan 0.000 0.555 402 M N 2.470 122.119 119.600 0.082 0.000 2.325 402 M HA 0.252 4.730 4.480 -0.003 0.000 0.305 402 M C -2.542 173.773 176.300 0.025 0.000 1.047 402 M CA -1.874 53.459 55.300 0.055 0.000 0.981 402 M CB 1.332 33.962 32.600 0.049 0.000 1.307 402 M HN -0.084 nan 8.290 nan 0.000 0.418 403 P HA 0.081 nan 4.420 nan 0.000 0.264 403 P C 0.915 178.219 177.300 0.008 0.000 1.193 403 P CA 1.069 64.170 63.100 0.002 0.000 0.763 403 P CB 0.950 32.647 31.700 -0.004 0.000 0.810 404 G N 1.831 110.634 108.800 0.005 0.000 2.241 404 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.244 404 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.244 404 G C 0.050 174.956 174.900 0.010 0.000 0.998 404 G CA -0.045 45.060 45.100 0.007 0.000 0.621 404 G HN 0.553 nan 8.290 nan 0.000 0.519 405 V N 2.103 122.025 119.914 0.014 0.000 2.572 405 V HA 0.435 4.553 4.120 -0.003 0.000 0.291 405 V C 0.797 176.899 176.094 0.014 0.000 1.039 405 V CA 0.438 62.748 62.300 0.017 0.000 1.055 405 V CB 1.596 33.432 31.823 0.022 0.000 0.969 405 V HN 0.528 nan 8.190 nan 0.000 0.482 406 Q N 9.037 128.846 119.800 0.015 0.000 2.323 406 Q HA 0.302 4.640 4.340 -0.003 0.000 0.257 406 Q C -2.238 173.772 176.000 0.016 0.000 1.022 406 Q CA -1.624 54.187 55.803 0.013 0.000 0.919 406 Q CB 0.936 29.681 28.738 0.013 0.000 1.220 406 Q HN 0.544 nan 8.270 nan 0.000 0.427 407 P HA 0.096 nan 4.420 nan 0.000 0.272 407 P C -0.740 176.569 177.300 0.015 0.000 1.230 407 P CA -0.116 62.989 63.100 0.008 0.000 0.788 407 P CB 0.922 32.621 31.700 -0.000 0.000 0.949 408 L N 1.629 122.864 121.223 0.020 0.000 2.360 408 L HA 0.451 4.789 4.340 -0.003 0.000 0.271 408 L C 1.424 178.313 176.870 0.031 0.000 1.057 408 L CA -1.027 53.838 54.840 0.041 0.000 0.803 408 L CB 0.730 42.846 42.059 0.095 0.000 1.207 408 L HN 0.322 nan 8.230 nan 0.000 0.445 409 R N 0.026 120.550 120.500 0.040 0.000 2.649 409 R HA 0.201 4.539 4.340 -0.003 0.000 0.270 409 R C 1.036 177.372 176.300 0.059 0.000 1.105 409 R CA -0.439 55.682 56.100 0.036 0.000 1.193 409 R CB 0.485 30.802 30.300 0.029 0.000 1.120 409 R HN 0.623 nan 8.270 nan 0.000 0.561 410 T N 0.451 115.035 114.554 0.049 0.000 2.652 410 T HA -0.223 4.125 4.350 -0.003 0.000 0.267 410 T C 2.018 176.774 174.700 0.093 0.000 1.039 410 T CA 2.136 64.280 62.100 0.073 0.000 1.153 410 T CB -0.372 68.521 68.868 0.043 0.000 0.863 410 T HN 0.764 nan 8.240 nan 0.000 0.428 411 S N 2.202 117.932 115.700 0.050 0.000 2.374 411 S HA -0.220 4.249 4.470 -0.003 0.000 0.227 411 S C 1.901 176.519 174.600 0.028 0.000 1.037 411 S CA 1.449 59.666 58.200 0.028 0.000 1.024 411 S CB -0.594 62.613 63.200 0.013 0.000 0.861 411 S HN 0.645 nan 8.310 nan 0.000 0.456 412 E N 0.001 120.228 120.200 0.045 0.000 2.152 412 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 412 E C 1.842 178.479 176.600 0.062 0.000 0.983 412 E CA 1.163 57.585 56.400 0.037 0.000 0.818 412 E CB -0.323 29.400 29.700 0.040 0.000 0.758 412 E HN 0.799 nan 8.360 nan 0.000 0.467 413 Y N 1.635 121.922 120.300 -0.023 0.000 2.242 413 Y HA -0.205 4.343 4.550 -0.003 0.000 0.291 413 Y C 2.344 178.231 175.900 -0.022 0.000 1.137 413 Y CA 1.564 59.653 58.100 -0.019 0.000 1.181 413 Y CB -0.017 38.433 38.460 -0.017 0.000 0.989 413 Y HN -0.086 nan 8.280 nan 0.000 0.527 414 T N 0.562 115.085 114.554 -0.052 0.000 2.708 414 T HA -0.167 4.181 4.350 -0.003 0.000 0.266 414 T C 1.517 176.128 174.700 -0.149 0.000 1.037 414 T CA 1.657 63.681 62.100 -0.128 0.000 1.146 414 T CB -0.184 68.658 68.868 -0.043 0.000 0.865 414 T HN 0.341 nan 8.240 nan 0.000 0.435 415 E N 1.000 121.140 120.200 -0.101 0.000 2.153 415 E HA -0.069 4.279 4.350 -0.003 0.000 0.194 415 E C 2.424 178.928 176.600 -0.161 0.000 0.988 415 E CA 1.075 57.412 56.400 -0.104 0.000 0.811 415 E CB -0.913 28.744 29.700 -0.072 0.000 0.746 415 E HN 0.457 nan 8.360 nan 0.000 0.466 416 T N 1.888 116.326 114.554 -0.193 0.000 2.777 416 T HA -0.042 4.306 4.350 -0.003 0.000 0.266 416 T C 2.094 176.594 174.700 -0.332 0.000 1.040 416 T CA 0.729 62.659 62.100 -0.283 0.000 1.141 416 T CB -0.177 68.583 68.868 -0.181 0.000 0.868 416 T HN 0.095 nan 8.240 nan 0.000 0.444 417 L N 0.272 121.329 121.223 -0.277 0.000 2.093 417 L HA 0.008 4.346 4.340 -0.003 0.000 0.208 417 L C 2.424 179.253 176.870 -0.068 0.000 1.085 417 L CA 1.134 55.885 54.840 -0.149 0.000 0.755 417 L CB -0.594 41.291 42.059 -0.289 0.000 0.904 417 L HN 0.268 nan 8.230 nan 0.000 0.435 418 I N 0.009 120.513 120.570 -0.109 0.000 2.394 418 I HA -0.238 3.930 4.170 -0.003 0.000 0.251 418 I C 2.753 178.835 176.117 -0.057 0.000 1.136 418 I CA 1.004 62.269 61.300 -0.060 0.000 1.425 418 I CB -0.341 37.621 38.000 -0.063 0.000 1.079 418 I HN 0.189 nan 8.210 nan 0.000 0.425 419 A N 0.094 122.831 122.820 -0.139 0.000 1.929 419 A HA -0.194 4.124 4.320 -0.003 0.000 0.216 419 A C 2.057 179.587 177.584 -0.090 0.000 1.176 419 A CA 1.305 53.246 52.037 -0.159 0.000 0.628 419 A CB -0.729 18.103 19.000 -0.280 0.000 0.816 419 A HN 0.352 nan 8.150 nan 0.000 0.444 420 Y N -0.075 120.215 120.300 -0.018 0.000 2.242 420 Y HA -0.048 4.501 4.550 -0.003 0.000 0.291 420 Y C 2.150 178.125 175.900 0.125 0.000 1.137 420 Y CA 0.636 58.751 58.100 0.024 0.000 1.181 420 Y CB -0.485 37.927 38.460 -0.081 0.000 0.989 420 Y HN 0.226 nan 8.280 nan 0.000 0.527 421 I N -0.281 120.425 120.570 0.225 0.000 2.202 421 I HA -0.286 3.882 4.170 -0.003 0.000 0.242 421 I C 1.809 177.987 176.117 0.102 0.000 1.091 421 I CA 1.490 62.891 61.300 0.168 0.000 1.368 421 I CB -0.288 37.769 38.000 0.095 0.000 1.058 421 I HN 0.115 nan 8.210 nan 0.000 0.410 422 D N 0.892 121.330 120.400 0.064 0.000 2.117 422 D HA -0.165 4.473 4.640 -0.003 0.000 0.197 422 D C 1.719 178.045 176.300 0.042 0.000 0.987 422 D CA 1.258 55.279 54.000 0.034 0.000 0.829 422 D CB -0.236 40.570 40.800 0.011 0.000 0.961 422 D HN 0.462 nan 8.370 nan 0.000 0.460 423 E N 0.394 120.637 120.200 0.071 0.000 2.476 423 E HA 0.285 4.633 4.350 -0.003 0.000 0.191 423 E C 0.372 177.035 176.600 0.105 0.000 1.064 423 E CA -0.281 56.165 56.400 0.077 0.000 0.866 423 E CB 0.457 30.206 29.700 0.081 0.000 0.952 423 E HN 0.103 nan 8.360 nan 0.000 0.492 424 A N 1.993 124.882 122.820 0.115 0.000 2.445 424 A HA 0.045 4.363 4.320 -0.003 0.000 0.242 424 A C -0.101 177.460 177.584 -0.039 0.000 1.075 424 A CA -0.249 51.827 52.037 0.064 0.000 0.777 424 A CB 0.324 19.328 19.000 0.008 0.000 1.013 424 A HN 0.049 nan 8.150 nan 0.000 0.493 425 D N 2.161 122.505 120.400 -0.094 0.000 2.456 425 D HA 0.353 4.991 4.640 -0.003 0.000 0.219 425 D C 0.885 177.095 176.300 -0.150 0.000 1.126 425 D CA -0.262 53.685 54.000 -0.089 0.000 0.890 425 D CB -0.006 40.762 40.800 -0.054 0.000 1.025 425 D HN 0.388 nan 8.370 nan 0.000 0.511 426 L N 2.903 124.049 121.223 -0.130 0.000 2.187 426 L HA -0.145 4.193 4.340 -0.003 0.000 0.213 426 L C 2.041 178.846 176.870 -0.110 0.000 1.100 426 L CA 0.552 55.309 54.840 -0.138 0.000 0.765 426 L CB -0.548 41.445 42.059 -0.111 0.000 0.904 426 L HN 0.409 nan 8.230 nan 0.000 0.437 427 N N 0.528 119.179 118.700 -0.082 0.000 2.069 427 N HA -0.275 4.463 4.740 -0.003 0.000 0.196 427 N C 1.759 177.230 175.510 -0.064 0.000 1.024 427 N CA 2.228 55.242 53.050 -0.060 0.000 0.869 427 N CB 0.072 38.533 38.487 -0.045 0.000 1.035 427 N HN 0.605 nan 8.380 nan 0.000 0.434 428 E N -1.360 118.792 120.200 -0.080 0.000 2.244 428 E HA 0.038 4.386 4.350 -0.003 0.000 0.196 428 E C 1.849 178.385 176.600 -0.106 0.000 0.939 428 E CA 0.377 56.733 56.400 -0.073 0.000 0.884 428 E CB -0.246 29.421 29.700 -0.054 0.000 0.850 428 E HN 0.058 nan 8.360 nan 0.000 0.481 429 V N 1.994 121.795 119.914 -0.190 0.000 2.453 429 V HA -0.204 3.914 4.120 -0.003 0.000 0.252 429 V C 2.015 178.018 176.094 -0.150 0.000 1.068 429 V CA 1.427 63.566 62.300 -0.269 0.000 1.070 429 V CB -0.423 31.080 31.823 -0.534 0.000 0.664 429 V HN 0.327 nan 8.190 nan 0.000 0.461 430 L N -0.430 120.722 121.223 -0.119 0.000 2.791 430 L HA 0.360 4.698 4.340 -0.003 0.000 0.239 430 L C 2.002 178.844 176.870 -0.045 0.000 1.203 430 L CA 0.137 54.933 54.840 -0.073 0.000 1.002 430 L CB -0.677 41.335 42.059 -0.077 0.000 1.295 430 L HN 0.274 nan 8.230 nan 0.000 0.504 431 A N 1.334 124.128 122.820 -0.043 0.000 2.654 431 A HA -0.289 4.029 4.320 -0.003 0.000 0.228 431 A C 1.748 179.322 177.584 -0.016 0.000 1.418 431 A CA 2.181 54.203 52.037 -0.026 0.000 1.034 431 A CB -1.310 17.679 19.000 -0.018 0.000 0.682 431 A HN 0.469 nan 8.150 nan 0.000 0.524 432 G N -0.076 108.720 108.800 -0.007 0.000 3.782 432 G HA2 0.441 4.399 3.960 -0.003 0.000 0.288 432 G HA3 0.441 4.399 3.960 -0.003 0.000 0.288 432 G C 0.095 174.995 174.900 0.001 0.000 1.300 432 G CA 0.396 45.495 45.100 -0.002 0.000 1.261 432 G HN 0.711 nan 8.290 nan 0.000 0.591 433 K N -0.312 120.088 120.400 -0.000 0.000 2.541 433 K HA 0.681 4.999 4.320 -0.003 0.000 0.250 433 K C -0.629 175.977 176.600 0.010 0.000 0.950 433 K CA -0.767 55.524 56.287 0.007 0.000 0.805 433 K CB 2.252 34.759 32.500 0.012 0.000 1.166 433 K HN 0.180 nan 8.250 nan 0.000 0.430 434 R N 0.575 121.085 120.500 0.016 0.000 3.096 434 R HA 0.553 4.891 4.340 -0.003 0.000 0.093 434 R C -0.654 175.660 176.300 0.024 0.000 0.502 434 R CA -0.281 55.835 56.100 0.026 0.000 0.279 434 R CB 0.613 30.921 30.300 0.014 0.000 0.561 434 R HN 0.914 nan 8.270 nan 0.000 0.316 435 G N 0.000 108.807 108.800 0.012 0.000 5.446 435 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 435 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 435 G CA 0.000 45.102 45.100 0.002 0.000 0.502 435 G HN 0.000 nan 8.290 nan 0.000 0.925