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 2rhr_1_A DATA FIRST_RESID 6 DATA SEQUENCE SEVALVTGAT SGIGLEIARR LGKEGLRVFV CARGEEGLRT TLKELREAGV DATA SEQUENCE EADGRTCDVR SVPEIEALVA AVVERYGPVD VLVNNAGRLG GGATAELADE DATA SEQUENCE LWLDVVETNL TGVFRVTKQV LKAGGMLERG TGRIVNIAST GGKQGVVHAA DATA SEQUENCE PYSASKHGVV GFTKALGLEL ARTGITVNAV CPGFVETPMA ASVREHYSDI DATA SEQUENCE WEVSTEEAFD RITARVPIGR YVQPSEVAEM VAYLIGPGAA AVTAQALNVC DATA SEQUENCE GGLGNY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.564 174.600 -0.061 0.000 1.055 6 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 6 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 7 E N 2.359 122.523 120.200 -0.060 0.000 2.383 7 E HA 0.302 4.653 4.350 0.001 0.000 0.264 7 E C -0.324 176.221 176.600 -0.091 0.000 1.050 7 E CA -0.405 55.959 56.400 -0.060 0.000 0.896 7 E CB 0.989 30.661 29.700 -0.047 0.000 0.982 7 E HN 0.403 nan 8.360 nan 0.000 0.424 8 V N 1.832 121.702 119.914 -0.073 0.000 2.427 8 V HA 0.477 4.597 4.120 0.001 0.000 0.286 8 V C 0.011 176.086 176.094 -0.032 0.000 1.034 8 V CA -0.582 61.669 62.300 -0.083 0.000 0.893 8 V CB 1.279 33.089 31.823 -0.023 0.000 0.982 8 V HN 0.745 nan 8.190 nan 0.000 0.452 9 A N 5.077 127.886 122.820 -0.018 0.000 2.342 9 A HA 0.875 5.196 4.320 0.001 0.000 0.323 9 A C -1.158 176.480 177.584 0.091 0.000 1.125 9 A CA -0.557 51.493 52.037 0.021 0.000 0.785 9 A CB 1.374 20.377 19.000 0.005 0.000 1.221 9 A HN 0.805 nan 8.150 nan 0.000 0.463 10 L N 3.420 124.692 121.223 0.082 0.000 2.316 10 L HA 0.664 5.004 4.340 0.001 0.000 0.280 10 L C -1.230 175.695 176.870 0.091 0.000 1.006 10 L CA -0.272 54.643 54.840 0.125 0.000 0.836 10 L CB 1.570 43.676 42.059 0.078 0.000 1.221 10 L HN 0.378 nan 8.230 nan 0.000 0.418 11 V N 3.634 123.609 119.914 0.103 0.000 2.378 11 V HA 0.513 4.633 4.120 0.001 0.000 0.288 11 V C 0.371 176.502 176.094 0.062 0.000 1.016 11 V CA -0.403 61.934 62.300 0.063 0.000 0.840 11 V CB 1.644 33.493 31.823 0.043 0.000 0.994 11 V HN 0.850 nan 8.190 nan 0.000 0.431 12 T N 0.821 115.402 114.554 0.046 0.000 2.889 12 T HA 0.544 4.895 4.350 0.001 0.000 0.291 12 T C 0.948 175.661 174.700 0.022 0.000 0.995 12 T CA 0.323 62.446 62.100 0.037 0.000 1.092 12 T CB 1.332 70.215 68.868 0.026 0.000 0.954 12 T HN 1.945 nan 8.240 nan 0.000 0.506 13 G N 1.352 110.162 108.800 0.016 0.000 2.350 13 G HA2 0.043 4.004 3.960 0.001 0.000 0.298 13 G HA3 0.043 4.004 3.960 0.001 0.000 0.298 13 G C 0.447 175.348 174.900 0.001 0.000 1.037 13 G CA -0.113 44.990 45.100 0.005 0.000 1.074 13 G HN 1.617 nan 8.290 nan 0.000 0.511 14 A N 0.035 122.855 122.820 -0.000 0.000 2.708 14 A HA 0.647 4.967 4.320 0.001 0.000 0.293 14 A C 1.705 179.279 177.584 -0.017 0.000 1.303 14 A CA 1.209 53.242 52.037 -0.007 0.000 0.949 14 A CB 0.022 19.022 19.000 -0.001 0.000 1.121 14 A HN 1.399 nan 8.150 nan 0.000 0.542 15 T N -3.738 110.804 114.554 -0.019 0.000 3.134 15 T HA 0.438 4.788 4.350 0.001 0.000 0.260 15 T C 0.341 175.027 174.700 -0.025 0.000 1.027 15 T CA 0.398 62.483 62.100 -0.025 0.000 0.913 15 T CB -0.128 68.724 68.868 -0.026 0.000 1.046 15 T HN 0.422 nan 8.240 nan 0.000 0.553 16 S N -1.328 114.357 115.700 -0.024 0.000 2.587 16 S HA 0.585 5.056 4.470 0.001 0.000 0.269 16 S C 0.772 175.353 174.600 -0.032 0.000 1.154 16 S CA 0.216 58.398 58.200 -0.029 0.000 0.824 16 S CB 0.923 64.106 63.200 -0.029 0.000 1.118 16 S HN 1.077 nan 8.310 nan 0.000 0.462 17 G N 2.963 111.737 108.800 -0.043 0.000 2.660 17 G HA2 -0.320 3.640 3.960 0.001 0.000 0.338 17 G HA3 -0.320 3.640 3.960 0.001 0.000 0.338 17 G C 1.049 175.922 174.900 -0.043 0.000 1.336 17 G CA 0.932 46.000 45.100 -0.054 0.000 0.990 17 G HN 1.051 nan 8.290 nan 0.000 0.537 18 I N 1.401 121.947 120.570 -0.039 0.000 2.118 18 I HA -0.174 3.996 4.170 0.001 0.000 0.241 18 I C 3.193 179.301 176.117 -0.015 0.000 1.070 18 I CA 2.057 63.342 61.300 -0.025 0.000 1.327 18 I CB -0.935 37.056 38.000 -0.015 0.000 1.034 18 I HN 0.622 nan 8.210 nan 0.000 0.405 19 G N 0.978 109.772 108.800 -0.010 0.000 2.469 19 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 19 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 19 G C 1.637 176.532 174.900 -0.008 0.000 1.150 19 G CA 0.909 46.006 45.100 -0.004 0.000 0.763 19 G HN 0.273 nan 8.290 nan 0.000 0.561 20 L N 0.641 121.854 121.223 -0.016 0.000 2.017 20 L HA 0.049 4.389 4.340 0.001 0.000 0.208 20 L C 2.563 179.423 176.870 -0.017 0.000 1.073 20 L CA 2.528 57.357 54.840 -0.018 0.000 0.745 20 L CB -0.750 41.294 42.059 -0.024 0.000 0.894 20 L HN 0.247 nan 8.230 nan 0.000 0.432 21 E N -0.114 120.075 120.200 -0.019 0.000 2.110 21 E HA -0.196 4.155 4.350 0.001 0.000 0.193 21 E C 2.137 178.731 176.600 -0.009 0.000 0.988 21 E CA 1.667 58.057 56.400 -0.017 0.000 0.804 21 E CB -0.360 29.327 29.700 -0.022 0.000 0.745 21 E HN 0.632 nan 8.360 nan 0.000 0.458 22 I N -0.026 120.540 120.570 -0.006 0.000 2.226 22 I HA -0.273 3.897 4.170 0.001 0.000 0.245 22 I C 2.284 178.400 176.117 -0.000 0.000 1.100 22 I CA 1.006 62.306 61.300 0.000 0.000 1.374 22 I CB -0.409 37.593 38.000 0.005 0.000 1.057 22 I HN 0.164 nan 8.210 nan 0.000 0.413 23 A N 0.890 123.709 122.820 -0.001 0.000 1.902 23 A HA -0.191 4.129 4.320 0.001 0.000 0.217 23 A C 2.414 179.994 177.584 -0.006 0.000 1.181 23 A CA 1.332 53.369 52.037 -0.001 0.000 0.623 23 A CB -0.524 18.474 19.000 -0.003 0.000 0.818 23 A HN 0.296 nan 8.150 nan 0.000 0.443 24 R N -1.130 119.365 120.500 -0.009 0.000 2.073 24 R HA -0.156 4.185 4.340 0.001 0.000 0.234 24 R C 2.467 178.762 176.300 -0.008 0.000 1.134 24 R CA 1.652 57.746 56.100 -0.010 0.000 0.952 24 R CB -0.336 29.958 30.300 -0.011 0.000 0.850 24 R HN 0.437 nan 8.270 nan 0.000 0.433 25 R N 1.484 121.981 120.500 -0.005 0.000 2.073 25 R HA -0.050 4.290 4.340 0.001 0.000 0.234 25 R C 2.145 178.442 176.300 -0.005 0.000 1.134 25 R CA 1.463 57.561 56.100 -0.003 0.000 0.952 25 R CB -0.827 29.474 30.300 0.002 0.000 0.850 25 R HN 0.203 nan 8.270 nan 0.000 0.433 26 L N -0.437 120.782 121.223 -0.006 0.000 2.191 26 L HA -0.023 4.317 4.340 0.001 0.000 0.212 26 L C 2.303 179.161 176.870 -0.020 0.000 1.103 26 L CA 1.265 56.098 54.840 -0.012 0.000 0.769 26 L CB -0.856 41.197 42.059 -0.011 0.000 0.908 26 L HN 0.474 nan 8.230 nan 0.000 0.438 27 G N 1.408 110.198 108.800 -0.017 0.000 2.433 27 G HA2 -0.274 3.687 3.960 0.001 0.000 0.216 27 G HA3 -0.274 3.687 3.960 0.001 0.000 0.216 27 G C 1.543 176.431 174.900 -0.020 0.000 1.186 27 G CA 0.867 45.954 45.100 -0.021 0.000 0.779 27 G HN 0.529 nan 8.290 nan 0.000 0.543 28 K N 0.285 120.677 120.400 -0.014 0.000 2.486 28 K HA 0.158 4.478 4.320 0.001 0.000 0.194 28 K C 1.310 177.903 176.600 -0.011 0.000 1.033 28 K CA 0.720 57.001 56.287 -0.011 0.000 1.004 28 K CB 0.250 32.746 32.500 -0.007 0.000 0.798 28 K HN 0.093 nan 8.250 nan 0.000 0.495 29 E N 0.785 120.977 120.200 -0.013 0.000 2.502 29 E HA 0.012 4.363 4.350 0.001 0.000 0.194 29 E C 0.948 177.536 176.600 -0.021 0.000 1.062 29 E CA 0.716 57.108 56.400 -0.013 0.000 0.867 29 E CB 0.529 30.221 29.700 -0.012 0.000 0.888 29 E HN 0.656 nan 8.360 nan 0.000 0.510 30 G N 0.860 109.644 108.800 -0.026 0.000 2.176 30 G HA2 -0.274 3.686 3.960 0.001 0.000 0.253 30 G HA3 -0.274 3.686 3.960 0.001 0.000 0.253 30 G C 0.156 175.024 174.900 -0.054 0.000 0.979 30 G CA 0.202 45.281 45.100 -0.034 0.000 0.641 30 G HN 0.167 nan 8.290 nan 0.000 0.530 31 L N 0.274 121.462 121.223 -0.060 0.000 2.439 31 L HA 0.566 4.906 4.340 0.001 0.000 0.261 31 L C 1.317 178.103 176.870 -0.140 0.000 1.153 31 L CA -0.305 54.481 54.840 -0.089 0.000 0.808 31 L CB 0.523 42.540 42.059 -0.070 0.000 1.126 31 L HN 0.142 nan 8.230 nan 0.000 0.460 32 R N 0.868 121.222 120.500 -0.242 0.000 2.196 32 R HA 0.431 4.771 4.340 0.001 0.000 0.340 32 R C -1.233 174.851 176.300 -0.360 0.000 1.043 32 R CA -0.510 55.305 56.100 -0.475 0.000 0.883 32 R CB 0.806 30.557 30.300 -0.916 0.000 1.078 32 R HN 0.309 nan 8.270 nan 0.000 0.462 33 V N 4.914 124.735 119.914 -0.154 0.000 2.394 33 V HA 0.313 4.434 4.120 0.001 0.000 0.282 33 V C -0.514 175.719 176.094 0.232 0.000 1.031 33 V CA -0.560 61.760 62.300 0.033 0.000 0.881 33 V CB 1.035 32.868 31.823 0.016 0.000 0.982 33 V HN 0.522 nan 8.190 nan 0.000 0.451 34 F N 6.006 126.041 119.950 0.142 0.000 2.427 34 F HA 0.709 5.237 4.527 0.001 0.000 0.348 34 F C -0.051 175.796 175.800 0.077 0.000 1.125 34 F CA -0.622 57.481 58.000 0.173 0.000 0.989 34 F CB 1.644 40.772 39.000 0.214 0.000 1.165 34 F HN 0.426 nan 8.300 nan 0.000 0.442 35 V N 3.281 123.153 119.914 -0.070 0.000 2.994 35 V HA 0.859 4.980 4.120 0.001 0.000 0.318 35 V C -0.404 175.680 176.094 -0.017 0.000 1.085 35 V CA -0.921 61.377 62.300 -0.003 0.000 0.998 35 V CB 1.084 32.879 31.823 -0.047 0.000 1.063 35 V HN 1.065 nan 8.190 nan 0.000 0.447 36 C N 1.025 120.346 119.300 0.036 0.000 3.236 36 C HA 1.100 5.561 4.460 0.001 0.000 0.312 36 C C -0.136 174.862 174.990 0.013 0.000 1.374 36 C CA 0.083 59.124 59.018 0.038 0.000 1.455 36 C CB 0.920 28.718 27.740 0.097 0.000 1.834 36 C HN 2.748 nan 8.230 nan 0.000 0.460 37 A N 1.041 123.866 122.820 0.008 0.000 2.481 37 A HA 0.644 4.964 4.320 0.001 0.000 0.295 37 A C 0.064 177.647 177.584 -0.001 0.000 0.986 37 A CA -0.502 51.535 52.037 -0.000 0.000 0.617 37 A CB 0.192 19.186 19.000 -0.011 0.000 1.364 37 A HN 0.945 nan 8.150 nan 0.000 0.452 38 R N 0.383 120.880 120.500 -0.004 0.000 2.075 38 R HA 0.123 4.464 4.340 0.001 0.000 0.226 38 R C 1.327 177.622 176.300 -0.008 0.000 1.114 38 R CA 0.971 57.068 56.100 -0.004 0.000 0.972 38 R CB -0.040 30.256 30.300 -0.005 0.000 0.869 38 R HN 0.892 nan 8.270 nan 0.000 0.437 39 G N 1.040 109.833 108.800 -0.012 0.000 2.367 39 G HA2 -0.054 3.906 3.960 0.001 0.000 0.280 39 G HA3 -0.054 3.906 3.960 0.001 0.000 0.280 39 G C 0.192 175.081 174.900 -0.017 0.000 1.175 39 G CA -0.255 44.837 45.100 -0.014 0.000 1.001 39 G HN 0.266 nan 8.290 nan 0.000 0.437 40 E N 1.528 121.719 120.200 -0.016 0.000 2.085 40 E HA -0.206 4.144 4.350 0.001 0.000 0.194 40 E C 2.014 178.600 176.600 -0.023 0.000 0.994 40 E CA 1.392 57.780 56.400 -0.020 0.000 0.801 40 E CB 0.200 29.891 29.700 -0.016 0.000 0.743 40 E HN 0.645 nan 8.360 nan 0.000 0.453 41 E N -0.606 119.582 120.200 -0.020 0.000 2.106 41 E HA -0.083 4.267 4.350 0.001 0.000 0.192 41 E C 1.799 178.385 176.600 -0.024 0.000 0.984 41 E CA 1.389 57.777 56.400 -0.021 0.000 0.806 41 E CB -0.436 29.254 29.700 -0.017 0.000 0.750 41 E HN 0.312 nan 8.360 nan 0.000 0.458 42 G N 0.444 109.229 108.800 -0.024 0.000 2.403 42 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 42 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 42 G C 1.481 176.361 174.900 -0.032 0.000 1.154 42 G CA 0.714 45.798 45.100 -0.026 0.000 0.784 42 G HN 0.328 nan 8.290 nan 0.000 0.538 43 L N 1.691 122.892 121.223 -0.036 0.000 1.990 43 L HA -0.095 4.245 4.340 0.001 0.000 0.213 43 L C 2.862 179.698 176.870 -0.057 0.000 1.072 43 L CA 2.598 57.408 54.840 -0.050 0.000 0.755 43 L CB -0.451 41.576 42.059 -0.053 0.000 0.889 43 L HN 0.432 nan 8.230 nan 0.000 0.432 44 R N -2.561 117.910 120.500 -0.048 0.000 2.299 44 R HA 0.030 4.371 4.340 0.001 0.000 0.197 44 R C 1.577 177.854 176.300 -0.038 0.000 0.971 44 R CA 1.062 57.134 56.100 -0.047 0.000 1.030 44 R CB -0.867 29.408 30.300 -0.041 0.000 0.932 44 R HN 0.244 nan 8.270 nan 0.000 0.477 45 T N 0.705 115.239 114.554 -0.033 0.000 2.851 45 T HA -0.051 4.300 4.350 0.001 0.000 0.262 45 T C 1.558 176.240 174.700 -0.030 0.000 1.043 45 T CA 1.796 63.879 62.100 -0.028 0.000 1.140 45 T CB -0.085 68.768 68.868 -0.025 0.000 0.872 45 T HN 0.328 nan 8.240 nan 0.000 0.446 46 T N 2.489 117.022 114.554 -0.035 0.000 2.737 46 T HA 0.102 4.453 4.350 0.001 0.000 0.265 46 T C 1.978 176.654 174.700 -0.041 0.000 1.038 46 T CA 0.755 62.833 62.100 -0.036 0.000 1.144 46 T CB -0.394 68.450 68.868 -0.040 0.000 0.866 46 T HN 0.221 nan 8.240 nan 0.000 0.434 47 L N 0.801 121.992 121.223 -0.053 0.000 2.131 47 L HA -0.125 4.215 4.340 0.001 0.000 0.210 47 L C 2.661 179.508 176.870 -0.038 0.000 1.092 47 L CA 1.356 56.162 54.840 -0.057 0.000 0.759 47 L CB -0.483 41.529 42.059 -0.078 0.000 0.903 47 L HN 0.268 nan 8.230 nan 0.000 0.435 48 K N 1.077 121.457 120.400 -0.033 0.000 1.973 48 K HA -0.239 4.081 4.320 0.001 0.000 0.212 48 K C 1.997 178.585 176.600 -0.020 0.000 1.047 48 K CA 2.039 58.311 56.287 -0.024 0.000 0.937 48 K CB -0.061 32.425 32.500 -0.023 0.000 0.721 48 K HN 0.469 nan 8.250 nan 0.000 0.440 49 E N 0.660 120.848 120.200 -0.020 0.000 2.265 49 E HA -0.180 4.171 4.350 0.001 0.000 0.196 49 E C 2.067 178.658 176.600 -0.016 0.000 0.996 49 E CA 0.957 57.347 56.400 -0.017 0.000 0.832 49 E CB -0.284 29.405 29.700 -0.018 0.000 0.756 49 E HN 0.331 nan 8.360 nan 0.000 0.491 50 L N 0.328 121.540 121.223 -0.018 0.000 2.072 50 L HA -0.043 4.297 4.340 0.001 0.000 0.205 50 L C 2.756 179.621 176.870 -0.009 0.000 1.079 50 L CA 1.270 56.101 54.840 -0.015 0.000 0.752 50 L CB -0.237 41.811 42.059 -0.018 0.000 0.906 50 L HN 0.094 nan 8.230 nan 0.000 0.436 51 R N -0.194 120.301 120.500 -0.009 0.000 2.090 51 R HA -0.160 4.180 4.340 0.001 0.000 0.228 51 R C 2.115 178.413 176.300 -0.004 0.000 1.110 51 R CA 1.007 57.105 56.100 -0.002 0.000 0.973 51 R CB -0.149 30.149 30.300 -0.003 0.000 0.869 51 R HN 0.318 nan 8.270 nan 0.000 0.440 52 E N 0.265 120.461 120.200 -0.007 0.000 2.265 52 E HA -0.119 4.232 4.350 0.001 0.000 0.196 52 E C 1.013 177.609 176.600 -0.006 0.000 0.996 52 E CA 0.892 57.288 56.400 -0.007 0.000 0.832 52 E CB 0.134 29.828 29.700 -0.009 0.000 0.756 52 E HN 0.357 nan 8.360 nan 0.000 0.491 53 A N -0.591 122.225 122.820 -0.006 0.000 2.379 53 A HA 0.340 4.660 4.320 0.001 0.000 0.236 53 A C 1.478 179.059 177.584 -0.005 0.000 1.272 53 A CA 0.673 52.706 52.037 -0.006 0.000 0.886 53 A CB -0.075 18.920 19.000 -0.008 0.000 0.962 53 A HN 0.347 nan 8.150 nan 0.000 0.504 54 G N -1.341 107.457 108.800 -0.003 0.000 2.179 54 G HA2 -0.229 3.732 3.960 0.001 0.000 0.260 54 G HA3 -0.229 3.732 3.960 0.001 0.000 0.260 54 G C 0.266 175.165 174.900 -0.001 0.000 0.977 54 G CA 0.199 45.298 45.100 -0.001 0.000 0.641 54 G HN 0.795 nan 8.290 nan 0.000 0.533 55 V N 0.955 120.867 119.914 -0.003 0.000 2.614 55 V HA 0.462 4.582 4.120 0.001 0.000 0.291 55 V C 0.739 176.837 176.094 0.007 0.000 1.049 55 V CA 0.075 62.372 62.300 -0.005 0.000 1.038 55 V CB 1.690 33.508 31.823 -0.008 0.000 0.980 55 V HN 0.426 nan 8.190 nan 0.000 0.481 56 E N 4.040 124.242 120.200 0.003 0.000 1.941 56 E HA 0.546 4.896 4.350 0.001 0.000 0.275 56 E C -0.239 176.401 176.600 0.067 0.000 1.113 56 E CA 0.073 56.496 56.400 0.037 0.000 0.878 56 E CB 0.367 30.072 29.700 0.008 0.000 1.070 56 E HN 0.843 nan 8.360 nan 0.000 0.399 57 A N 3.809 126.699 122.820 0.117 0.000 2.527 57 A HA 0.789 5.109 4.320 0.001 0.000 0.293 57 A C -1.056 176.598 177.584 0.115 0.000 1.117 57 A CA -0.722 51.400 52.037 0.142 0.000 0.723 57 A CB 1.758 20.777 19.000 0.032 0.000 1.313 57 A HN 0.591 nan 8.150 nan 0.000 0.411 58 D N -2.152 118.248 120.400 0.000 0.000 2.677 58 D HA 0.728 5.368 4.640 0.001 0.000 0.298 58 D C -0.208 175.627 176.300 -0.776 0.000 1.250 58 D CA 0.792 54.619 54.000 -0.287 0.000 0.888 58 D CB 1.903 42.544 40.800 -0.264 0.000 1.397 58 D HN 1.197 nan 8.370 nan 0.000 0.461 59 G N -0.337 107.882 108.800 -0.968 0.000 2.548 59 G HA2 0.649 4.609 3.960 0.001 0.000 0.301 59 G HA3 0.649 4.609 3.960 0.001 0.000 0.301 59 G C -1.718 172.854 174.900 -0.547 0.000 1.349 59 G CA -0.689 43.770 45.100 -1.069 0.000 0.792 59 G HN 0.475 nan 8.290 nan 0.000 0.481 60 R N -0.375 120.002 120.500 -0.205 0.000 2.644 60 R HA 0.486 4.826 4.340 0.001 0.000 0.257 60 R C -0.257 176.059 176.300 0.028 0.000 1.082 60 R CA -0.154 55.954 56.100 0.014 0.000 0.927 60 R CB 1.357 31.786 30.300 0.215 0.000 1.258 60 R HN 1.006 nan 8.270 nan 0.000 0.459 61 T N -0.397 114.165 114.554 0.013 0.000 2.900 61 T HA 0.413 4.764 4.350 0.001 0.000 0.307 61 T C 0.141 174.859 174.700 0.030 0.000 1.065 61 T CA -0.340 61.767 62.100 0.012 0.000 1.105 61 T CB 0.920 69.789 68.868 0.001 0.000 0.979 61 T HN 0.630 nan 8.240 nan 0.000 0.544 62 C N 2.655 121.970 119.300 0.024 0.000 3.254 62 C HA 0.441 4.901 4.460 0.001 0.000 0.405 62 C C -1.785 173.213 174.990 0.013 0.000 1.027 62 C CA -0.813 58.220 59.018 0.025 0.000 1.192 62 C CB 1.106 28.872 27.740 0.044 0.000 1.567 62 C HN 1.090 nan 8.230 nan 0.000 0.582 63 D N 2.880 123.283 120.400 0.006 0.000 2.280 63 D HA 0.318 4.958 4.640 0.001 0.000 0.236 63 D C 1.204 177.502 176.300 -0.003 0.000 1.082 63 D CA -0.131 53.869 54.000 0.001 0.000 0.834 63 D CB 2.049 42.849 40.800 -0.001 0.000 1.100 63 D HN 0.782 nan 8.370 nan 0.000 0.486 64 V N 2.528 122.438 119.914 -0.007 0.000 3.383 64 V HA 0.032 4.152 4.120 0.001 0.000 0.272 64 V C 1.577 177.661 176.094 -0.017 0.000 1.181 64 V CA 0.808 63.099 62.300 -0.015 0.000 1.171 64 V CB -0.703 31.110 31.823 -0.018 0.000 0.800 64 V HN 0.395 nan 8.190 nan 0.000 0.515 65 R N 0.559 121.052 120.500 -0.011 0.000 2.280 65 R HA 0.247 4.587 4.340 0.001 0.000 0.195 65 R C 1.075 177.373 176.300 -0.003 0.000 0.935 65 R CA 0.626 56.722 56.100 -0.007 0.000 1.033 65 R CB 0.303 30.601 30.300 -0.005 0.000 0.964 65 R HN 0.491 nan 8.270 nan 0.000 0.489 66 S N 0.457 116.153 115.700 -0.006 0.000 2.461 66 S HA 0.158 4.629 4.470 0.001 0.000 0.322 66 S C 1.292 175.884 174.600 -0.012 0.000 1.063 66 S CA -0.650 57.547 58.200 -0.005 0.000 1.120 66 S CB 1.272 64.470 63.200 -0.003 0.000 0.968 66 S HN -0.057 nan 8.310 nan 0.000 0.467 67 V N 7.488 127.395 119.914 -0.011 0.000 2.324 67 V HA -0.088 4.033 4.120 0.001 0.000 0.250 67 V C -0.432 175.648 176.094 -0.024 0.000 1.060 67 V CA 1.988 64.274 62.300 -0.022 0.000 1.042 67 V CB -1.340 30.476 31.823 -0.012 0.000 0.650 67 V HN 0.728 nan 8.190 nan 0.000 0.450 68 P HA -0.151 nan 4.420 nan 0.000 0.217 68 P C 1.480 178.772 177.300 -0.014 0.000 1.151 68 P CA 1.395 64.487 63.100 -0.014 0.000 0.828 68 P CB 0.054 31.749 31.700 -0.008 0.000 0.788 69 E N -0.236 119.958 120.200 -0.009 0.000 2.106 69 E HA -0.098 4.252 4.350 0.001 0.000 0.192 69 E C 2.255 178.851 176.600 -0.007 0.000 0.984 69 E CA 0.756 57.154 56.400 -0.004 0.000 0.806 69 E CB -0.421 29.280 29.700 0.001 0.000 0.750 69 E HN 0.267 nan 8.360 nan 0.000 0.458 70 I N 1.068 121.627 120.570 -0.019 0.000 2.179 70 I HA -0.270 3.901 4.170 0.001 0.000 0.242 70 I C 2.619 178.712 176.117 -0.040 0.000 1.088 70 I CA 1.145 62.427 61.300 -0.030 0.000 1.357 70 I CB -0.235 37.735 38.000 -0.050 0.000 1.051 70 I HN 0.142 nan 8.210 nan 0.000 0.409 71 E N 1.137 121.312 120.200 -0.042 0.000 2.085 71 E HA -0.274 4.077 4.350 0.001 0.000 0.194 71 E C 2.248 178.821 176.600 -0.044 0.000 0.994 71 E CA 1.527 57.900 56.400 -0.046 0.000 0.801 71 E CB -0.029 29.648 29.700 -0.037 0.000 0.743 71 E HN 0.504 nan 8.360 nan 0.000 0.453 72 A N 0.817 123.620 122.820 -0.030 0.000 1.898 72 A HA -0.144 4.176 4.320 0.001 0.000 0.216 72 A C 2.121 179.685 177.584 -0.034 0.000 1.181 72 A CA 1.169 53.191 52.037 -0.026 0.000 0.620 72 A CB -0.636 18.359 19.000 -0.007 0.000 0.819 72 A HN 0.376 nan 8.150 nan 0.000 0.442 73 L N 0.117 121.329 121.223 -0.018 0.000 2.012 73 L HA -0.152 4.188 4.340 0.001 0.000 0.210 73 L C 2.351 179.142 176.870 -0.132 0.000 1.073 73 L CA 2.172 57.005 54.840 -0.011 0.000 0.748 73 L CB -0.507 41.571 42.059 0.032 0.000 0.891 73 L HN 0.160 nan 8.230 nan 0.000 0.431 74 V N -0.031 119.814 119.914 -0.116 0.000 2.358 74 V HA -0.241 3.879 4.120 0.001 0.000 0.246 74 V C 2.804 178.792 176.094 -0.176 0.000 1.047 74 V CA 1.517 63.726 62.300 -0.152 0.000 1.035 74 V CB -1.409 30.353 31.823 -0.101 0.000 0.658 74 V HN 0.614 nan 8.190 nan 0.000 0.452 75 A N 0.162 122.905 122.820 -0.128 0.000 1.940 75 A HA -0.157 4.164 4.320 0.001 0.000 0.219 75 A C 2.427 179.919 177.584 -0.153 0.000 1.176 75 A CA 2.233 54.202 52.037 -0.113 0.000 0.631 75 A CB -0.766 18.190 19.000 -0.073 0.000 0.814 75 A HN 0.572 nan 8.150 nan 0.000 0.446 76 A N -0.800 121.908 122.820 -0.185 0.000 1.877 76 A HA -0.013 4.308 4.320 0.001 0.000 0.216 76 A C 2.355 179.659 177.584 -0.467 0.000 1.186 76 A CA 1.797 53.705 52.037 -0.214 0.000 0.620 76 A CB -1.153 17.803 19.000 -0.073 0.000 0.822 76 A HN 0.820 nan 8.150 nan 0.000 0.443 77 V N -0.264 119.136 119.914 -0.856 0.000 2.295 77 V HA -0.192 3.928 4.120 0.001 0.000 0.246 77 V C 2.430 178.312 176.094 -0.354 0.000 1.049 77 V CA 2.420 64.126 62.300 -0.990 0.000 1.024 77 V CB -0.431 30.830 31.823 -0.936 0.000 0.648 77 V HN 0.316 nan 8.190 nan 0.000 0.447 78 V N 0.385 120.153 119.914 -0.243 0.000 2.287 78 V HA -0.250 3.870 4.120 0.001 0.000 0.248 78 V C 2.589 178.627 176.094 -0.092 0.000 1.053 78 V CA 2.497 64.726 62.300 -0.118 0.000 1.027 78 V CB -0.800 30.964 31.823 -0.097 0.000 0.646 78 V HN 0.745 nan 8.190 nan 0.000 0.447 79 E N 0.716 120.845 120.200 -0.119 0.000 2.077 79 E HA -0.248 4.102 4.350 0.001 0.000 0.193 79 E C 2.218 178.766 176.600 -0.088 0.000 0.989 79 E CA 1.707 58.055 56.400 -0.085 0.000 0.800 79 E CB -0.292 29.359 29.700 -0.081 0.000 0.746 79 E HN 0.436 nan 8.360 nan 0.000 0.452 80 R N -1.498 118.913 120.500 -0.149 0.000 2.093 80 R HA -0.029 4.311 4.340 0.001 0.000 0.224 80 R C 1.254 177.420 176.300 -0.224 0.000 1.101 80 R CA 1.569 57.536 56.100 -0.221 0.000 0.979 80 R CB -0.348 29.773 30.300 -0.299 0.000 0.877 80 R HN 0.283 nan 8.270 nan 0.000 0.441 81 Y N -2.008 118.292 120.300 0.000 0.000 2.652 81 Y HA 0.498 5.048 4.550 0.001 0.000 0.275 81 Y C 0.944 176.834 175.900 -0.016 0.000 1.133 81 Y CA 0.298 58.405 58.100 0.011 0.000 1.246 81 Y CB 0.805 39.286 38.460 0.036 0.000 1.334 81 Y HN 0.266 nan 8.280 nan 0.000 0.493 82 G N -0.084 108.780 108.800 0.107 0.000 2.373 82 G HA2 -0.069 3.891 3.960 0.001 0.000 0.634 82 G HA3 -0.069 3.891 3.960 0.001 0.000 0.634 82 G C -2.946 171.965 174.900 0.018 0.000 1.267 82 G CA -1.339 43.787 45.100 0.043 0.000 1.008 82 G HN -0.167 nan 8.290 nan 0.000 0.497 83 P HA 0.316 nan 4.420 nan 0.000 0.264 83 P C 0.304 177.598 177.300 -0.009 0.000 1.179 83 P CA -0.267 62.826 63.100 -0.012 0.000 0.763 83 P CB 0.595 32.288 31.700 -0.012 0.000 0.806 84 V N 3.759 123.661 119.914 -0.019 0.000 2.488 84 V HA 0.039 4.160 4.120 0.001 0.000 0.277 84 V C 1.094 177.180 176.094 -0.014 0.000 1.046 84 V CA 0.574 62.866 62.300 -0.014 0.000 0.986 84 V CB 0.820 32.631 31.823 -0.020 0.000 0.989 84 V HN 0.601 nan 8.190 nan 0.000 0.475 85 D N 2.401 122.792 120.400 -0.015 0.000 2.259 85 D HA 0.059 4.700 4.640 0.001 0.000 0.216 85 D C 0.512 176.801 176.300 -0.019 0.000 0.961 85 D CA 1.135 55.123 54.000 -0.020 0.000 0.878 85 D CB 1.211 41.995 40.800 -0.026 0.000 1.009 85 D HN 0.509 nan 8.370 nan 0.000 0.490 86 V N 0.353 120.259 119.914 -0.014 0.000 2.638 86 V HA 0.604 4.724 4.120 0.001 0.000 0.306 86 V C -1.318 174.778 176.094 0.003 0.000 1.052 86 V CA -1.000 61.294 62.300 -0.010 0.000 0.885 86 V CB 2.316 34.129 31.823 -0.016 0.000 0.999 86 V HN -0.066 nan 8.190 nan 0.000 0.424 87 L N 6.531 127.758 121.223 0.007 0.000 2.333 87 L HA 0.828 5.168 4.340 0.001 0.000 0.280 87 L C -0.836 176.047 176.870 0.022 0.000 1.004 87 L CA -0.210 54.640 54.840 0.018 0.000 0.820 87 L CB 1.935 44.004 42.059 0.017 0.000 1.247 87 L HN 0.625 nan 8.230 nan 0.000 0.416 88 V N 5.031 124.961 119.914 0.026 0.000 2.326 88 V HA 0.379 4.500 4.120 0.001 0.000 0.281 88 V C -0.119 175.992 176.094 0.028 0.000 1.015 88 V CA -0.540 61.775 62.300 0.025 0.000 0.823 88 V CB 1.012 32.848 31.823 0.022 0.000 1.009 88 V HN 0.808 nan 8.190 nan 0.000 0.436 89 N N 3.745 122.464 118.700 0.031 0.000 2.415 89 N HA 0.144 4.885 4.740 0.001 0.000 0.250 89 N C 0.854 176.376 175.510 0.020 0.000 1.127 89 N CA -0.171 52.894 53.050 0.025 0.000 0.945 89 N CB 0.378 38.884 38.487 0.032 0.000 1.196 89 N HN 0.706 nan 8.380 nan 0.000 0.499 90 N N 1.966 120.676 118.700 0.017 0.000 2.397 90 N HA 0.120 4.861 4.740 0.001 0.000 0.190 90 N C -0.084 175.434 175.510 0.013 0.000 1.099 90 N CA -0.211 52.848 53.050 0.015 0.000 0.876 90 N CB 0.419 38.915 38.487 0.014 0.000 1.143 90 N HN 0.461 nan 8.380 nan 0.000 0.468 91 A N 0.111 122.937 122.820 0.010 0.000 2.566 91 A HA 0.500 4.821 4.320 0.001 0.000 0.245 91 A C 0.589 178.178 177.584 0.008 0.000 1.056 91 A CA 0.785 52.826 52.037 0.007 0.000 0.757 91 A CB -0.656 18.345 19.000 0.003 0.000 0.979 91 A HN 0.436 nan 8.150 nan 0.000 0.508 92 G N 1.663 110.474 108.800 0.019 0.000 2.623 92 G HA2 0.716 4.676 3.960 0.001 0.000 0.290 92 G HA3 0.716 4.676 3.960 0.001 0.000 0.290 92 G C -1.035 173.897 174.900 0.052 0.000 1.437 92 G CA -0.565 44.557 45.100 0.037 0.000 0.798 92 G HN 1.390 nan 8.290 nan 0.000 0.488 93 R N -0.910 119.641 120.500 0.085 0.000 2.710 93 R HA 0.766 5.107 4.340 0.001 0.000 0.270 93 R C -1.368 174.990 176.300 0.097 0.000 1.021 93 R CA -0.913 55.220 56.100 0.055 0.000 0.889 93 R CB 0.908 31.215 30.300 0.011 0.000 1.243 93 R HN 0.461 nan 8.270 nan 0.000 0.464 94 L N 0.266 121.462 121.223 -0.045 0.000 2.448 94 L HA 0.892 5.232 4.340 0.001 0.000 0.258 94 L C 0.119 176.940 176.870 -0.080 0.000 1.104 94 L CA -0.587 54.151 54.840 -0.169 0.000 0.800 94 L CB 1.793 43.654 42.059 -0.329 0.000 1.241 94 L HN 1.012 nan 8.230 nan 0.000 0.472 95 G N -0.370 108.378 108.800 -0.087 0.000 2.030 95 G HA2 0.501 4.461 3.960 0.001 0.000 0.309 95 G HA3 0.501 4.461 3.960 0.001 0.000 0.309 95 G C -1.027 173.860 174.900 -0.021 0.000 1.668 95 G CA 0.087 45.159 45.100 -0.048 0.000 0.926 95 G HN 0.933 nan 8.290 nan 0.000 0.652 96 G N -0.554 108.220 108.800 -0.043 0.000 2.731 96 G HA2 1.149 5.109 3.960 0.001 0.000 0.309 96 G HA3 1.149 5.109 3.960 0.001 0.000 0.309 96 G C 0.122 175.016 174.900 -0.010 0.000 1.273 96 G CA 0.376 45.478 45.100 0.003 0.000 0.798 96 G HN 2.347 nan 8.290 nan 0.000 0.509 97 G N -1.940 106.870 108.800 0.017 0.000 2.334 97 G HA2 0.497 4.457 3.960 0.001 0.000 0.315 97 G HA3 0.497 4.457 3.960 0.001 0.000 0.315 97 G C -0.084 174.838 174.900 0.038 0.000 1.284 97 G CA 0.261 45.317 45.100 -0.073 0.000 0.985 97 G HN 2.109 nan 8.290 nan 0.000 0.504 98 A N -0.102 122.698 122.820 -0.034 0.000 2.524 98 A HA 0.553 4.874 4.320 0.001 0.000 0.250 98 A C 1.682 179.355 177.584 0.149 0.000 1.078 98 A CA 1.458 53.589 52.037 0.158 0.000 0.761 98 A CB -0.093 18.958 19.000 0.085 0.000 1.012 98 A HN 1.536 nan 8.150 nan 0.000 0.500 99 T N 2.970 117.634 114.554 0.183 0.000 2.699 99 T HA -0.198 4.153 4.350 0.001 0.000 0.268 99 T C 2.173 176.916 174.700 0.071 0.000 1.036 99 T CA 2.106 64.284 62.100 0.130 0.000 1.147 99 T CB -0.263 68.674 68.868 0.115 0.000 0.862 99 T HN 0.930 nan 8.240 nan 0.000 0.446 100 A N 1.301 124.157 122.820 0.060 0.000 2.070 100 A HA -0.081 4.239 4.320 0.001 0.000 0.220 100 A C 2.092 179.691 177.584 0.026 0.000 1.159 100 A CA 1.107 53.161 52.037 0.029 0.000 0.656 100 A CB -0.169 18.849 19.000 0.030 0.000 0.800 100 A HN 0.326 nan 8.150 nan 0.000 0.453 101 E N -1.049 119.174 120.200 0.038 0.000 2.481 101 E HA 0.165 4.515 4.350 0.001 0.000 0.198 101 E C -0.201 176.420 176.600 0.034 0.000 1.027 101 E CA -0.350 56.067 56.400 0.028 0.000 0.900 101 E CB -0.169 29.545 29.700 0.022 0.000 0.993 101 E HN 0.443 nan 8.360 nan 0.000 0.482 102 L N 1.871 123.126 121.223 0.053 0.000 2.513 102 L HA 0.058 4.398 4.340 0.001 0.000 0.272 102 L C 0.140 177.050 176.870 0.067 0.000 1.187 102 L CA 0.044 54.930 54.840 0.077 0.000 0.895 102 L CB 0.466 42.605 42.059 0.134 0.000 1.147 102 L HN -0.037 nan 8.230 nan 0.000 0.483 103 A N 3.577 126.438 122.820 0.068 0.000 2.450 103 A HA 0.095 4.415 4.320 0.001 0.000 0.255 103 A C 1.078 178.718 177.584 0.094 0.000 1.096 103 A CA 0.060 52.133 52.037 0.060 0.000 0.778 103 A CB 0.037 19.066 19.000 0.048 0.000 1.031 103 A HN 0.928 nan 8.150 nan 0.000 0.494 104 D N 1.157 121.597 120.400 0.068 0.000 2.149 104 D HA -0.235 4.405 4.640 0.001 0.000 0.194 104 D C 1.601 177.987 176.300 0.143 0.000 1.001 104 D CA 2.200 56.251 54.000 0.084 0.000 0.849 104 D CB 0.169 40.990 40.800 0.036 0.000 0.939 104 D HN 0.716 nan 8.370 nan 0.000 0.449 105 E N -0.051 120.208 120.200 0.099 0.000 2.110 105 E HA -0.111 4.240 4.350 0.001 0.000 0.193 105 E C 2.145 178.805 176.600 0.099 0.000 0.988 105 E CA 0.577 57.031 56.400 0.090 0.000 0.804 105 E CB -0.513 29.219 29.700 0.054 0.000 0.745 105 E HN 0.417 nan 8.360 nan 0.000 0.458 106 L N -0.010 121.275 121.223 0.104 0.000 2.046 106 L HA -0.160 4.181 4.340 0.001 0.000 0.208 106 L C 2.297 179.235 176.870 0.115 0.000 1.077 106 L CA 1.650 56.541 54.840 0.086 0.000 0.747 106 L CB -0.501 41.606 42.059 0.080 0.000 0.896 106 L HN 0.464 nan 8.230 nan 0.000 0.432 107 W N 0.821 122.129 121.300 0.013 0.000 2.358 107 W HA -0.236 4.424 4.660 0.001 0.000 0.303 107 W C 2.160 178.688 176.519 0.014 0.000 1.208 107 W CA 1.363 58.719 57.345 0.018 0.000 1.274 107 W CB -0.464 29.005 29.460 0.015 0.000 1.138 107 W HN 0.162 nan 8.180 nan 0.000 0.515 108 L N 0.371 121.739 121.223 0.242 0.000 2.083 108 L HA -0.227 4.114 4.340 0.001 0.000 0.209 108 L C 2.249 179.117 176.870 -0.004 0.000 1.083 108 L CA 2.013 56.934 54.840 0.135 0.000 0.752 108 L CB -1.094 41.057 42.059 0.153 0.000 0.899 108 L HN -0.092 nan 8.230 nan 0.000 0.433 109 D N -0.300 120.098 120.400 -0.003 0.000 2.097 109 D HA -0.153 4.488 4.640 0.001 0.000 0.197 109 D C 2.191 178.450 176.300 -0.069 0.000 0.984 109 D CA 0.953 54.938 54.000 -0.024 0.000 0.826 109 D CB 0.190 40.986 40.800 -0.007 0.000 0.973 109 D HN -0.036 nan 8.370 nan 0.000 0.460 110 V N -0.125 119.724 119.914 -0.108 0.000 2.287 110 V HA -0.231 3.890 4.120 0.001 0.000 0.248 110 V C 2.508 178.481 176.094 -0.202 0.000 1.053 110 V CA 1.315 63.533 62.300 -0.137 0.000 1.027 110 V CB -0.443 31.280 31.823 -0.166 0.000 0.646 110 V HN 0.163 nan 8.190 nan 0.000 0.447 111 V N -0.192 119.533 119.914 -0.315 0.000 2.358 111 V HA -0.260 3.861 4.120 0.001 0.000 0.246 111 V C 2.425 178.432 176.094 -0.145 0.000 1.047 111 V CA 2.245 64.373 62.300 -0.288 0.000 1.035 111 V CB -0.522 31.092 31.823 -0.349 0.000 0.658 111 V HN 0.678 nan 8.190 nan 0.000 0.452 112 E N -0.193 119.949 120.200 -0.095 0.000 2.106 112 E HA -0.178 4.172 4.350 0.001 0.000 0.192 112 E C 2.149 178.720 176.600 -0.048 0.000 0.984 112 E CA 1.657 58.028 56.400 -0.048 0.000 0.806 112 E CB -0.008 29.680 29.700 -0.019 0.000 0.750 112 E HN 0.627 nan 8.360 nan 0.000 0.458 113 T N 0.368 114.889 114.554 -0.056 0.000 2.698 113 T HA -0.061 4.290 4.350 0.001 0.000 0.260 113 T C 1.534 176.202 174.700 -0.053 0.000 1.044 113 T CA 1.453 63.527 62.100 -0.043 0.000 1.149 113 T CB -0.350 68.498 68.868 -0.032 0.000 0.864 113 T HN 0.284 nan 8.240 nan 0.000 0.419 114 N N 0.534 119.189 118.700 -0.074 0.000 2.207 114 N HA 0.128 4.869 4.740 0.001 0.000 0.182 114 N C 1.859 177.305 175.510 -0.106 0.000 1.020 114 N CA 0.589 53.586 53.050 -0.088 0.000 0.858 114 N CB 0.098 38.511 38.487 -0.123 0.000 0.991 114 N HN 0.163 nan 8.380 nan 0.000 0.427 115 L N 0.438 121.588 121.223 -0.122 0.000 2.265 115 L HA 0.031 4.371 4.340 0.001 0.000 0.195 115 L C 1.872 178.658 176.870 -0.139 0.000 1.083 115 L CA 1.005 55.765 54.840 -0.133 0.000 0.798 115 L CB -0.420 41.564 42.059 -0.126 0.000 0.989 115 L HN 0.084 nan 8.230 nan 0.000 0.472 116 T N -0.163 114.337 114.554 -0.088 0.000 2.788 116 T HA -0.111 4.239 4.350 0.001 0.000 0.268 116 T C 1.632 176.326 174.700 -0.010 0.000 1.044 116 T CA 1.151 63.238 62.100 -0.021 0.000 1.139 116 T CB -0.574 68.298 68.868 0.008 0.000 0.867 116 T HN 0.586 nan 8.240 nan 0.000 0.454 117 G N 1.387 110.159 108.800 -0.046 0.000 2.476 117 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 117 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 117 G C 1.694 176.547 174.900 -0.079 0.000 1.164 117 G CA 1.077 46.146 45.100 -0.051 0.000 0.768 117 G HN 0.442 nan 8.290 nan 0.000 0.560 118 V N 0.668 120.518 119.914 -0.106 0.000 2.332 118 V HA -0.193 3.928 4.120 0.001 0.000 0.248 118 V C 2.362 178.331 176.094 -0.208 0.000 1.055 118 V CA 2.034 64.258 62.300 -0.126 0.000 1.038 118 V CB -0.713 31.029 31.823 -0.136 0.000 0.651 118 V HN 0.412 nan 8.190 nan 0.000 0.450 119 F N 1.444 121.079 119.950 -0.526 0.000 2.102 119 F HA -0.149 4.379 4.527 0.001 0.000 0.298 119 F C 2.544 178.244 175.800 -0.166 0.000 1.105 119 F CA 1.752 59.424 58.000 -0.547 0.000 1.239 119 F CB -0.447 38.225 39.000 -0.546 0.000 0.991 119 F HN -0.058 nan 8.300 nan 0.000 0.474 120 R N -0.019 120.217 120.500 -0.440 0.000 2.073 120 R HA -0.121 4.220 4.340 0.001 0.000 0.234 120 R C 2.181 178.296 176.300 -0.309 0.000 1.134 120 R CA 1.764 57.581 56.100 -0.471 0.000 0.952 120 R CB -0.814 29.372 30.300 -0.190 0.000 0.850 120 R HN 0.279 nan 8.270 nan 0.000 0.433 121 V N 0.312 120.118 119.914 -0.180 0.000 2.427 121 V HA -0.208 3.912 4.120 0.001 0.000 0.248 121 V C 2.095 178.132 176.094 -0.095 0.000 1.051 121 V CA 2.062 64.297 62.300 -0.109 0.000 1.048 121 V CB -0.494 31.297 31.823 -0.054 0.000 0.666 121 V HN 0.406 nan 8.190 nan 0.000 0.456 122 T N -0.201 114.308 114.554 -0.075 0.000 2.708 122 T HA -0.247 4.103 4.350 0.001 0.000 0.266 122 T C 1.963 176.638 174.700 -0.041 0.000 1.037 122 T CA 1.905 64.012 62.100 0.011 0.000 1.146 122 T CB -0.219 68.770 68.868 0.202 0.000 0.865 122 T HN 0.469 nan 8.240 nan 0.000 0.435 123 K N 0.512 120.809 120.400 -0.172 0.000 2.063 123 K HA -0.208 4.113 4.320 0.001 0.000 0.208 123 K C 2.459 178.976 176.600 -0.139 0.000 1.048 123 K CA 1.455 57.623 56.287 -0.198 0.000 0.928 123 K CB -0.102 32.096 32.500 -0.504 0.000 0.713 123 K HN 0.105 nan 8.250 nan 0.000 0.442 124 Q N 0.488 120.195 119.800 -0.156 0.000 2.079 124 Q HA -0.066 4.274 4.340 0.001 0.000 0.200 124 Q C 1.888 177.843 176.000 -0.074 0.000 0.974 124 Q CA 1.374 57.112 55.803 -0.107 0.000 0.840 124 Q CB -0.036 28.638 28.738 -0.108 0.000 0.898 124 Q HN 0.189 nan 8.270 nan 0.000 0.430 125 V N 0.185 120.061 119.914 -0.064 0.000 2.667 125 V HA -0.185 3.936 4.120 0.001 0.000 0.252 125 V C 2.092 178.167 176.094 -0.032 0.000 1.065 125 V CA 1.170 63.443 62.300 -0.044 0.000 1.083 125 V CB -0.400 31.405 31.823 -0.030 0.000 0.692 125 V HN 0.347 nan 8.190 nan 0.000 0.468 126 L N -0.896 120.310 121.223 -0.027 0.000 2.093 126 L HA -0.104 4.237 4.340 0.001 0.000 0.208 126 L C 2.516 179.374 176.870 -0.019 0.000 1.085 126 L CA 1.445 56.276 54.840 -0.015 0.000 0.755 126 L CB -0.369 41.689 42.059 -0.001 0.000 0.904 126 L HN 0.304 nan 8.230 nan 0.000 0.435 127 K N -0.254 120.130 120.400 -0.028 0.000 2.183 127 K HA 0.144 4.465 4.320 0.001 0.000 0.218 127 K C 2.083 178.664 176.600 -0.030 0.000 1.025 127 K CA 0.923 57.194 56.287 -0.025 0.000 0.944 127 K CB -0.450 32.034 32.500 -0.026 0.000 0.936 127 K HN 0.062 nan 8.250 nan 0.000 0.460 128 A N 1.445 124.241 122.820 -0.039 0.000 2.070 128 A HA -0.069 4.252 4.320 0.001 0.000 0.220 128 A C 2.140 179.695 177.584 -0.048 0.000 1.159 128 A CA 1.899 53.910 52.037 -0.043 0.000 0.656 128 A CB -0.975 17.995 19.000 -0.051 0.000 0.800 128 A HN 0.493 nan 8.150 nan 0.000 0.453 129 G N -1.801 106.970 108.800 -0.048 0.000 2.813 129 G HA2 0.317 4.277 3.960 0.001 0.000 0.209 129 G HA3 0.317 4.277 3.960 0.001 0.000 0.209 129 G C 1.251 176.130 174.900 -0.034 0.000 1.150 129 G CA 0.517 45.589 45.100 -0.048 0.000 0.785 129 G HN 1.575 nan 8.290 nan 0.000 0.535 130 G N 0.020 108.803 108.800 -0.029 0.000 2.166 130 G HA2 -0.415 3.546 3.960 0.001 0.000 0.260 130 G HA3 -0.415 3.546 3.960 0.001 0.000 0.260 130 G C 1.107 175.996 174.900 -0.018 0.000 0.986 130 G CA 1.011 46.097 45.100 -0.022 0.000 0.683 130 G HN 0.473 nan 8.290 nan 0.000 0.527 131 M N -0.991 118.598 119.600 -0.019 0.000 2.099 131 M HA 0.101 4.582 4.480 0.001 0.000 0.262 131 M C 2.393 178.685 176.300 -0.014 0.000 1.067 131 M CA 2.178 57.469 55.300 -0.016 0.000 1.124 131 M CB -0.171 32.420 32.600 -0.015 0.000 1.353 131 M HN 0.309 nan 8.290 nan 0.000 0.410 132 L N 0.762 121.978 121.223 -0.012 0.000 2.083 132 L HA -0.200 4.141 4.340 0.001 0.000 0.209 132 L C 2.225 179.089 176.870 -0.009 0.000 1.083 132 L CA 2.072 56.906 54.840 -0.009 0.000 0.752 132 L CB -0.762 41.293 42.059 -0.006 0.000 0.899 132 L HN 0.458 nan 8.230 nan 0.000 0.433 133 E N -0.972 119.222 120.200 -0.010 0.000 2.072 133 E HA -0.234 4.116 4.350 0.001 0.000 0.190 133 E C 2.406 179.000 176.600 -0.010 0.000 0.982 133 E CA 0.617 57.011 56.400 -0.009 0.000 0.803 133 E CB -0.133 29.561 29.700 -0.010 0.000 0.755 133 E HN 0.374 nan 8.360 nan 0.000 0.453 134 R N -0.572 119.921 120.500 -0.011 0.000 2.115 134 R HA -0.095 4.245 4.340 0.001 0.000 0.230 134 R C 1.286 177.579 176.300 -0.012 0.000 1.111 134 R CA 1.300 57.393 56.100 -0.011 0.000 0.976 134 R CB -0.082 30.211 30.300 -0.012 0.000 0.870 134 R HN 0.386 nan 8.270 nan 0.000 0.445 135 G N -0.025 108.768 108.800 -0.012 0.000 2.176 135 G HA2 -0.287 3.673 3.960 0.001 0.000 0.253 135 G HA3 -0.287 3.673 3.960 0.001 0.000 0.253 135 G C 0.203 175.094 174.900 -0.015 0.000 0.979 135 G CA 0.731 45.823 45.100 -0.013 0.000 0.641 135 G HN 0.634 nan 8.290 nan 0.000 0.530 136 T N -2.579 111.965 114.554 -0.017 0.000 2.887 136 T HA 0.982 5.332 4.350 0.001 0.000 0.292 136 T C 0.132 174.819 174.700 -0.021 0.000 1.087 136 T CA 0.181 62.269 62.100 -0.020 0.000 1.009 136 T CB 2.564 71.420 68.868 -0.020 0.000 1.203 136 T HN 2.218 nan 8.240 nan 0.000 0.518 137 G N 0.484 109.269 108.800 -0.025 0.000 2.345 137 G HA2 0.435 4.395 3.960 0.001 0.000 0.310 137 G HA3 0.435 4.395 3.960 0.001 0.000 0.310 137 G C -2.031 172.851 174.900 -0.029 0.000 1.476 137 G CA -1.127 43.958 45.100 -0.025 0.000 0.978 137 G HN 0.720 nan 8.290 nan 0.000 0.656 138 R N -0.056 120.427 120.500 -0.027 0.000 2.513 138 R HA 0.588 4.929 4.340 0.001 0.000 0.301 138 R C -0.749 175.542 176.300 -0.016 0.000 0.968 138 R CA -0.712 55.369 56.100 -0.031 0.000 0.872 138 R CB 1.621 31.896 30.300 -0.041 0.000 1.177 138 R HN 0.512 nan 8.270 nan 0.000 0.444 139 I N 3.021 123.584 120.570 -0.011 0.000 2.410 139 I HA 0.327 4.498 4.170 0.001 0.000 0.286 139 I C -0.413 175.711 176.117 0.011 0.000 1.009 139 I CA -0.975 60.331 61.300 0.009 0.000 1.111 139 I CB 2.150 40.163 38.000 0.022 0.000 1.262 139 I HN 0.067 nan 8.210 nan 0.000 0.443 140 V N 6.078 126.003 119.914 0.018 0.000 2.407 140 V HA 0.377 4.497 4.120 0.001 0.000 0.291 140 V C -0.314 175.800 176.094 0.034 0.000 1.018 140 V CA -0.777 61.534 62.300 0.019 0.000 0.842 140 V CB 1.590 33.419 31.823 0.008 0.000 0.996 140 V HN 0.620 nan 8.190 nan 0.000 0.426 141 N N 4.891 123.617 118.700 0.044 0.000 2.419 141 N HA 0.441 5.181 4.740 0.001 0.000 0.277 141 N C -0.611 174.916 175.510 0.028 0.000 1.006 141 N CA -0.585 52.495 53.050 0.050 0.000 0.923 141 N CB 2.178 40.718 38.487 0.087 0.000 1.140 141 N HN 0.402 nan 8.380 nan 0.000 0.488 142 I N 2.161 122.743 120.570 0.020 0.000 2.347 142 I HA 0.145 4.316 4.170 0.001 0.000 0.294 142 I C 1.223 177.341 176.117 0.002 0.000 1.090 142 I CA -0.184 61.124 61.300 0.014 0.000 1.314 142 I CB -0.316 37.694 38.000 0.018 0.000 1.423 142 I HN 0.495 nan 8.210 nan 0.000 0.503 143 A N 5.362 128.176 122.820 -0.010 0.000 3.909 143 A HA 0.728 5.048 4.320 0.001 0.000 0.180 143 A C 0.539 178.103 177.584 -0.035 0.000 1.812 143 A CA 0.171 52.182 52.037 -0.043 0.000 1.557 143 A CB 0.487 19.451 19.000 -0.060 0.000 1.216 143 A HN 0.628 nan 8.150 nan 0.000 0.386 144 S N -4.280 111.393 115.700 -0.046 0.000 2.688 144 S HA 0.310 4.781 4.470 0.001 0.000 0.269 144 S C 0.441 175.027 174.600 -0.023 0.000 1.060 144 S CA 0.543 58.748 58.200 0.008 0.000 0.844 144 S CB 0.023 63.254 63.200 0.051 0.000 1.095 144 S HN 1.296 nan 8.310 nan 0.000 0.466 145 T N 0.027 114.598 114.554 0.028 0.000 3.035 145 T HA 0.153 4.503 4.350 0.001 0.000 0.268 145 T C 1.798 176.506 174.700 0.014 0.000 1.109 145 T CA 1.256 63.354 62.100 -0.004 0.000 1.119 145 T CB -0.746 68.145 68.868 0.039 0.000 0.900 145 T HN 1.010 nan 8.240 nan 0.000 0.503 146 G N 0.740 109.587 108.800 0.078 0.000 2.848 146 G HA2 0.284 4.245 3.960 0.001 0.000 0.208 146 G HA3 0.284 4.245 3.960 0.001 0.000 0.208 146 G C 1.289 176.226 174.900 0.061 0.000 1.152 146 G CA 0.195 45.374 45.100 0.133 0.000 0.789 146 G HN 0.618 nan 8.290 nan 0.000 0.531 147 G N -0.301 108.420 108.800 -0.132 0.000 3.088 147 G HA2 0.201 4.161 3.960 0.001 0.000 0.217 147 G HA3 0.201 4.161 3.960 0.001 0.000 0.217 147 G C 1.272 175.622 174.900 -0.917 0.000 1.159 147 G CA 0.001 44.874 45.100 -0.379 0.000 0.760 147 G HN 0.443 nan 8.290 nan 0.000 0.550 148 K N -0.940 119.140 120.400 -0.532 0.000 2.529 148 K HA 0.155 4.475 4.320 0.001 0.000 0.215 148 K C 0.470 177.141 176.600 0.118 0.000 1.286 148 K CA 0.039 56.098 56.287 -0.380 0.000 0.997 148 K CB 0.818 32.993 32.500 -0.541 0.000 1.063 148 K HN 0.514 nan 8.250 nan 0.000 0.590 149 Q N -0.635 119.303 119.800 0.230 0.000 2.456 149 Q HA 0.522 4.862 4.340 0.001 0.000 0.284 149 Q C -0.494 175.682 176.000 0.292 0.000 1.061 149 Q CA -1.264 54.711 55.803 0.288 0.000 0.799 149 Q CB 1.503 30.346 28.738 0.175 0.000 1.445 149 Q HN -0.007 nan 8.270 nan 0.000 0.411 150 G N 0.303 109.215 108.800 0.186 0.000 2.432 150 G HA2 0.463 4.424 3.960 0.001 0.000 0.257 150 G HA3 0.463 4.424 3.960 0.001 0.000 0.257 150 G C -0.786 174.186 174.900 0.121 0.000 1.238 150 G CA -0.511 44.663 45.100 0.124 0.000 0.838 150 G HN 0.342 nan 8.290 nan 0.000 0.547 151 V N 3.008 122.998 119.914 0.128 0.000 2.350 151 V HA 0.151 4.271 4.120 0.001 0.000 0.285 151 V C 0.387 176.540 176.094 0.098 0.000 1.014 151 V CA -0.753 61.624 62.300 0.129 0.000 0.831 151 V CB 1.418 33.350 31.823 0.182 0.000 1.000 151 V HN 0.582 nan 8.190 nan 0.000 0.433 152 V N 6.513 126.458 119.914 0.053 0.000 2.557 152 V HA 0.066 4.187 4.120 0.001 0.000 0.301 152 V C 1.131 177.241 176.094 0.026 0.000 1.026 152 V CA 0.692 62.965 62.300 -0.045 0.000 1.137 152 V CB -0.658 31.099 31.823 -0.111 0.000 0.917 152 V HN 1.076 nan 8.190 nan 0.000 0.484 153 H N 1.898 121.026 119.070 0.096 0.000 3.022 153 H HA -0.192 4.364 4.556 0.001 0.000 0.258 153 H C 0.729 176.098 175.328 0.068 0.000 1.212 153 H CA 0.964 57.062 56.048 0.083 0.000 1.126 153 H CB -1.392 28.422 29.762 0.086 0.000 1.267 153 H HN 0.928 nan 8.280 nan 0.000 0.345 154 A N -0.772 122.160 122.820 0.187 0.000 2.843 154 A HA 0.731 5.051 4.320 0.001 0.000 0.248 154 A C 1.646 179.344 177.584 0.190 0.000 0.904 154 A CA 0.695 52.832 52.037 0.167 0.000 1.091 154 A CB -0.000 19.090 19.000 0.149 0.000 1.208 154 A HN 0.398 nan 8.150 nan 0.000 0.476 155 A N 2.002 124.938 122.820 0.194 0.000 1.892 155 A HA -0.039 4.281 4.320 0.001 0.000 0.218 155 A C 0.433 178.129 177.584 0.187 0.000 1.188 155 A CA 2.284 54.451 52.037 0.217 0.000 0.631 155 A CB -1.132 18.038 19.000 0.283 0.000 0.822 155 A HN 0.480 nan 8.150 nan 0.000 0.447 156 P HA -0.169 nan 4.420 nan 0.000 0.217 156 P C 1.494 178.645 177.300 -0.249 0.000 1.151 156 P CA 1.324 64.184 63.100 -0.400 0.000 0.828 156 P CB -0.229 31.240 31.700 -0.384 0.000 0.788 157 Y N 1.305 121.519 120.300 -0.142 0.000 2.114 157 Y HA -0.154 4.397 4.550 0.001 0.000 0.284 157 Y C 2.929 178.807 175.900 -0.037 0.000 1.143 157 Y CA 2.023 60.069 58.100 -0.092 0.000 1.135 157 Y CB -1.030 37.406 38.460 -0.040 0.000 0.980 157 Y HN -0.107 nan 8.280 nan 0.000 0.499 158 S N -0.275 115.458 115.700 0.054 0.000 2.370 158 S HA -0.241 4.230 4.470 0.001 0.000 0.226 158 S C 2.214 176.827 174.600 0.021 0.000 1.033 158 S CA 1.343 59.580 58.200 0.062 0.000 1.011 158 S CB -0.826 62.446 63.200 0.120 0.000 0.852 158 S HN 0.636 nan 8.310 nan 0.000 0.457 159 A N 1.006 123.796 122.820 -0.050 0.000 1.898 159 A HA -0.053 4.267 4.320 0.001 0.000 0.216 159 A C 2.390 179.928 177.584 -0.075 0.000 1.181 159 A CA 2.089 54.097 52.037 -0.048 0.000 0.620 159 A CB -1.091 17.913 19.000 0.007 0.000 0.819 159 A HN 0.743 nan 8.150 nan 0.000 0.442 160 S N -0.368 115.209 115.700 -0.204 0.000 2.383 160 S HA -0.127 4.343 4.470 0.001 0.000 0.227 160 S C 1.823 176.320 174.600 -0.171 0.000 1.026 160 S CA 1.309 59.383 58.200 -0.211 0.000 0.981 160 S CB -0.209 62.820 63.200 -0.286 0.000 0.818 160 S HN 0.411 nan 8.310 nan 0.000 0.472 161 K N 0.948 121.210 120.400 -0.231 0.000 2.103 161 K HA 0.070 4.391 4.320 0.001 0.000 0.204 161 K C 2.093 178.648 176.600 -0.074 0.000 1.052 161 K CA 1.109 57.270 56.287 -0.210 0.000 0.945 161 K CB -0.766 31.521 32.500 -0.355 0.000 0.722 161 K HN 0.630 nan 8.250 nan 0.000 0.443 162 H N -0.215 118.797 119.070 -0.097 0.000 2.387 162 H HA -0.058 4.498 4.556 0.001 0.000 0.299 162 H C 2.003 177.329 175.328 -0.005 0.000 1.090 162 H CA 1.401 57.434 56.048 -0.026 0.000 1.332 162 H CB 0.169 29.934 29.762 0.004 0.000 1.386 162 H HN 0.308 nan 8.280 nan 0.000 0.516 163 G N 0.328 109.187 108.800 0.099 0.000 2.418 163 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 163 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 163 G C 1.897 176.845 174.900 0.080 0.000 1.158 163 G CA 0.906 46.046 45.100 0.068 0.000 0.771 163 G HN 0.231 nan 8.290 nan 0.000 0.545 164 V N 0.465 120.400 119.914 0.035 0.000 2.407 164 V HA -0.166 3.954 4.120 0.001 0.000 0.248 164 V C 3.015 179.177 176.094 0.113 0.000 1.055 164 V CA 1.448 63.791 62.300 0.072 0.000 1.049 164 V CB -0.250 31.572 31.823 -0.001 0.000 0.662 164 V HN 0.255 nan 8.190 nan 0.000 0.455 165 V N 0.781 120.719 119.914 0.041 0.000 2.358 165 V HA -0.149 3.972 4.120 0.001 0.000 0.246 165 V C 2.617 178.746 176.094 0.058 0.000 1.047 165 V CA 2.143 64.454 62.300 0.019 0.000 1.035 165 V CB -1.300 30.489 31.823 -0.057 0.000 0.658 165 V HN 0.603 nan 8.190 nan 0.000 0.452 166 G N -0.891 107.962 108.800 0.088 0.000 2.418 166 G HA2 -0.307 3.653 3.960 0.001 0.000 0.217 166 G HA3 -0.307 3.653 3.960 0.001 0.000 0.217 166 G C 1.562 176.529 174.900 0.112 0.000 1.158 166 G CA 0.948 46.104 45.100 0.094 0.000 0.771 166 G HN 0.478 nan 8.290 nan 0.000 0.545 167 F N 2.212 122.168 119.950 0.010 0.000 2.134 167 F HA -0.073 4.454 4.527 0.001 0.000 0.299 167 F C 2.802 178.616 175.800 0.024 0.000 1.097 167 F CA 2.058 60.069 58.000 0.018 0.000 1.264 167 F CB -0.552 38.466 39.000 0.030 0.000 1.001 167 F HN 0.103 nan 8.300 nan 0.000 0.479 168 T N 0.711 115.289 114.554 0.039 0.000 2.684 168 T HA -0.207 4.144 4.350 0.001 0.000 0.267 168 T C 1.928 176.559 174.700 -0.115 0.000 1.036 168 T CA 1.918 63.981 62.100 -0.060 0.000 1.148 168 T CB -0.233 68.656 68.868 0.035 0.000 0.863 168 T HN 0.260 nan 8.240 nan 0.000 0.436 169 K N 1.097 121.460 120.400 -0.062 0.000 2.025 169 K HA 0.067 4.387 4.320 0.001 0.000 0.207 169 K C 2.724 179.270 176.600 -0.090 0.000 1.049 169 K CA 1.166 57.420 56.287 -0.054 0.000 0.933 169 K CB -0.318 32.174 32.500 -0.014 0.000 0.714 169 K HN 0.264 nan 8.250 nan 0.000 0.438 170 A N 1.690 124.442 122.820 -0.114 0.000 1.883 170 A HA -0.162 4.158 4.320 0.001 0.000 0.217 170 A C 2.124 179.594 177.584 -0.190 0.000 1.186 170 A CA 1.229 53.190 52.037 -0.126 0.000 0.624 170 A CB -0.684 18.254 19.000 -0.104 0.000 0.822 170 A HN 0.258 nan 8.150 nan 0.000 0.444 171 L N -0.782 120.230 121.223 -0.351 0.000 2.093 171 L HA -0.096 4.244 4.340 0.001 0.000 0.208 171 L C 2.581 179.336 176.870 -0.191 0.000 1.085 171 L CA 1.408 56.041 54.840 -0.346 0.000 0.755 171 L CB -0.737 40.958 42.059 -0.608 0.000 0.904 171 L HN 0.488 nan 8.230 nan 0.000 0.435 172 G N 0.011 108.712 108.800 -0.164 0.000 2.421 172 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 172 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 172 G C 1.554 176.413 174.900 -0.070 0.000 1.171 172 G CA 0.661 45.704 45.100 -0.096 0.000 0.775 172 G HN 0.331 nan 8.290 nan 0.000 0.543 173 L N 0.037 121.220 121.223 -0.066 0.000 2.093 173 L HA -0.027 4.313 4.340 0.001 0.000 0.208 173 L C 2.746 179.589 176.870 -0.044 0.000 1.085 173 L CA 1.301 56.114 54.840 -0.045 0.000 0.755 173 L CB -0.359 41.678 42.059 -0.037 0.000 0.904 173 L HN 0.347 nan 8.230 nan 0.000 0.435 174 E N 0.780 120.945 120.200 -0.058 0.000 2.077 174 E HA -0.201 4.150 4.350 0.001 0.000 0.193 174 E C 1.904 178.482 176.600 -0.038 0.000 0.989 174 E CA 1.077 57.449 56.400 -0.046 0.000 0.800 174 E CB 0.046 29.713 29.700 -0.056 0.000 0.746 174 E HN 0.488 nan 8.360 nan 0.000 0.452 175 L N 0.157 121.352 121.223 -0.046 0.000 2.629 175 L HA 0.232 4.573 4.340 0.001 0.000 0.230 175 L C 2.136 178.987 176.870 -0.031 0.000 1.151 175 L CA 0.050 54.869 54.840 -0.036 0.000 0.924 175 L CB 0.007 42.042 42.059 -0.040 0.000 1.137 175 L HN 0.132 nan 8.230 nan 0.000 0.457 176 A N 1.024 123.825 122.820 -0.031 0.000 1.903 176 A HA -0.258 4.063 4.320 0.001 0.000 0.219 176 A C 2.345 179.916 177.584 -0.020 0.000 1.191 176 A CA 1.802 53.823 52.037 -0.026 0.000 0.638 176 A CB -0.361 18.625 19.000 -0.023 0.000 0.823 176 A HN 0.342 nan 8.150 nan 0.000 0.451 177 R N -0.196 120.294 120.500 -0.017 0.000 2.316 177 R HA 0.034 4.375 4.340 0.001 0.000 0.202 177 R C 1.353 177.644 176.300 -0.014 0.000 1.029 177 R CA 0.952 57.044 56.100 -0.014 0.000 1.018 177 R CB -0.439 29.854 30.300 -0.011 0.000 0.888 177 R HN 0.804 nan 8.270 nan 0.000 0.471 178 T N -4.802 109.742 114.554 -0.017 0.000 2.865 178 T HA 0.296 4.647 4.350 0.001 0.000 0.302 178 T C 1.273 175.962 174.700 -0.018 0.000 1.078 178 T CA -0.309 61.782 62.100 -0.016 0.000 0.942 178 T CB 1.194 70.051 68.868 -0.017 0.000 1.387 178 T HN 0.063 nan 8.240 nan 0.000 0.557 179 G N -0.401 108.388 108.800 -0.019 0.000 3.337 179 G HA2 0.387 4.348 3.960 0.001 0.000 0.246 179 G HA3 0.387 4.348 3.960 0.001 0.000 0.246 179 G C 0.229 175.113 174.900 -0.026 0.000 1.131 179 G CA -0.466 44.621 45.100 -0.022 0.000 0.773 179 G HN 0.706 nan 8.290 nan 0.000 0.544 180 I N 2.353 122.908 120.570 -0.026 0.000 2.336 180 I HA 0.307 4.478 4.170 0.001 0.000 0.292 180 I C 0.347 176.444 176.117 -0.034 0.000 0.991 180 I CA -0.604 60.678 61.300 -0.029 0.000 1.227 180 I CB 1.711 39.696 38.000 -0.025 0.000 1.366 180 I HN 0.004 nan 8.210 nan 0.000 0.466 181 T N 3.005 117.536 114.554 -0.038 0.000 2.925 181 T HA 0.727 5.077 4.350 0.001 0.000 0.285 181 T C -0.485 174.192 174.700 -0.039 0.000 1.021 181 T CA -0.737 61.338 62.100 -0.041 0.000 1.042 181 T CB 2.047 70.885 68.868 -0.050 0.000 1.037 181 T HN 0.239 nan 8.240 nan 0.000 0.481 182 V N 2.891 122.780 119.914 -0.041 0.000 2.447 182 V HA 0.527 4.648 4.120 0.001 0.000 0.292 182 V C -0.757 175.320 176.094 -0.029 0.000 1.021 182 V CA -0.836 61.442 62.300 -0.037 0.000 0.850 182 V CB 1.011 32.793 31.823 -0.068 0.000 1.005 182 V HN 1.024 nan 8.190 nan 0.000 0.426 183 N N 1.915 120.607 118.700 -0.013 0.000 2.509 183 N HA 0.905 5.645 4.740 0.001 0.000 0.280 183 N C -0.803 174.713 175.510 0.010 0.000 1.306 183 N CA -0.559 52.488 53.050 -0.004 0.000 0.782 183 N CB 2.230 40.714 38.487 -0.005 0.000 1.493 183 N HN 0.833 nan 8.380 nan 0.000 0.498 184 A N 0.314 123.140 122.820 0.009 0.000 2.374 184 A HA 0.736 5.057 4.320 0.001 0.000 0.317 184 A C -1.203 176.383 177.584 0.004 0.000 1.094 184 A CA -0.552 51.491 52.037 0.010 0.000 0.765 184 A CB 1.009 20.011 19.000 0.003 0.000 1.268 184 A HN 0.380 nan 8.150 nan 0.000 0.438 185 V N 0.882 120.800 119.914 0.006 0.000 2.417 185 V HA 0.274 4.394 4.120 0.001 0.000 0.291 185 V C -0.502 175.589 176.094 -0.004 0.000 1.024 185 V CA -0.500 61.805 62.300 0.008 0.000 0.861 185 V CB 1.253 33.089 31.823 0.021 0.000 0.985 185 V HN 0.947 nan 8.190 nan 0.000 0.436 186 C N 7.398 126.688 119.300 -0.016 0.000 2.125 186 C HA 0.397 4.857 4.460 0.001 0.000 0.355 186 C C -2.131 172.862 174.990 0.005 0.000 1.047 186 C CA -1.414 57.590 59.018 -0.024 0.000 1.501 186 C CB -0.571 27.127 27.740 -0.069 0.000 1.783 186 C HN 0.628 nan 8.230 nan 0.000 0.455 187 P HA 0.372 nan 4.420 nan 0.000 0.272 187 P C 0.082 177.428 177.300 0.076 0.000 1.230 187 P CA 0.583 63.710 63.100 0.046 0.000 0.788 187 P CB 0.694 32.420 31.700 0.043 0.000 0.949 188 G N 1.449 110.310 108.800 0.102 0.000 2.723 188 G HA2 0.460 4.420 3.960 0.001 0.000 0.295 188 G HA3 0.460 4.420 3.960 0.001 0.000 0.295 188 G C -0.929 174.131 174.900 0.267 0.000 1.464 188 G CA -0.727 44.469 45.100 0.160 0.000 1.012 188 G HN 0.577 nan 8.290 nan 0.000 0.522 189 F N 2.180 122.178 119.950 0.081 0.000 2.555 189 F HA -0.240 4.287 4.527 0.000 0.000 0.252 189 F C -0.593 175.298 175.800 0.153 0.000 1.036 189 F CA -0.302 57.770 58.000 0.121 0.000 0.963 189 F CB -0.506 38.562 39.000 0.115 0.000 1.076 189 F HN 0.380 nan 8.300 nan 0.000 0.832 190 V N 4.124 123.989 119.914 -0.083 0.000 2.532 190 V HA 0.160 4.280 4.120 0.001 0.000 0.295 190 V C 0.512 176.306 176.094 -0.500 0.000 1.041 190 V CA -0.708 61.455 62.300 -0.229 0.000 0.926 190 V CB 1.759 33.517 31.823 -0.108 0.000 0.992 190 V HN 0.441 nan 8.190 nan 0.000 0.457 191 E N 3.516 123.255 120.200 -0.767 0.000 1.985 191 E HA 0.313 4.664 4.350 0.001 0.000 0.268 191 E C -0.046 176.260 176.600 -0.489 0.000 1.219 191 E CA 0.014 55.762 56.400 -1.087 0.000 0.942 191 E CB 0.157 29.167 29.700 -1.150 0.000 1.045 191 E HN 0.965 nan 8.360 nan 0.000 0.413 192 T N 0.744 115.084 114.554 -0.356 0.000 2.762 192 T HA 0.331 4.682 4.350 0.001 0.000 0.301 192 T C -2.279 172.345 174.700 -0.127 0.000 1.299 192 T CA -1.481 60.507 62.100 -0.187 0.000 1.005 192 T CB 1.324 70.114 68.868 -0.130 0.000 1.377 192 T HN -0.014 nan 8.240 nan 0.000 0.504 193 P HA -0.072 nan 4.420 nan 0.000 0.216 193 P C 1.810 179.084 177.300 -0.043 0.000 1.150 193 P CA 1.086 64.156 63.100 -0.050 0.000 0.837 193 P CB -0.036 31.639 31.700 -0.042 0.000 0.786 194 M N -0.792 118.777 119.600 -0.052 0.000 2.080 194 M HA -0.195 4.285 4.480 0.001 0.000 0.260 194 M C 1.908 178.187 176.300 -0.034 0.000 1.068 194 M CA 2.308 57.576 55.300 -0.053 0.000 1.109 194 M CB -0.455 32.111 32.600 -0.055 0.000 1.342 194 M HN -0.101 nan 8.290 nan 0.000 0.405 195 A N 0.025 122.833 122.820 -0.020 0.000 1.930 195 A HA -0.005 4.316 4.320 0.001 0.000 0.217 195 A C 2.275 179.933 177.584 0.123 0.000 1.175 195 A CA 1.711 53.790 52.037 0.070 0.000 0.627 195 A CB -1.079 17.924 19.000 0.006 0.000 0.815 195 A HN 0.657 nan 8.150 nan 0.000 0.443 196 A N -0.494 122.366 122.820 0.066 0.000 1.902 196 A HA -0.118 4.202 4.320 0.001 0.000 0.217 196 A C 2.483 180.114 177.584 0.078 0.000 1.181 196 A CA 2.216 54.318 52.037 0.108 0.000 0.623 196 A CB -0.998 18.035 19.000 0.055 0.000 0.818 196 A HN 0.647 nan 8.150 nan 0.000 0.443 197 S N -0.437 115.277 115.700 0.023 0.000 2.353 197 S HA -0.154 4.317 4.470 0.001 0.000 0.222 197 S C 1.890 176.478 174.600 -0.020 0.000 1.035 197 S CA 1.904 60.099 58.200 -0.009 0.000 1.025 197 S CB -0.604 62.568 63.200 -0.047 0.000 0.902 197 S HN 0.321 nan 8.310 nan 0.000 0.440 198 V N 2.213 122.100 119.914 -0.044 0.000 2.490 198 V HA -0.087 4.033 4.120 0.001 0.000 0.250 198 V C 2.727 178.776 176.094 -0.074 0.000 1.061 198 V CA 2.094 64.317 62.300 -0.129 0.000 1.064 198 V CB -0.840 30.898 31.823 -0.140 0.000 0.670 198 V HN 0.495 nan 8.190 nan 0.000 0.461 199 R N -0.211 120.352 120.500 0.104 0.000 2.115 199 R HA -0.130 4.211 4.340 0.001 0.000 0.226 199 R C 2.258 178.650 176.300 0.153 0.000 1.100 199 R CA 1.375 57.606 56.100 0.217 0.000 0.980 199 R CB -0.046 30.442 30.300 0.313 0.000 0.875 199 R HN 0.591 nan 8.270 nan 0.000 0.445 200 E N -0.846 119.410 120.200 0.092 0.000 2.072 200 E HA -0.230 4.120 4.350 0.001 0.000 0.190 200 E C 1.776 178.376 176.600 0.000 0.000 0.982 200 E CA 1.301 57.733 56.400 0.054 0.000 0.803 200 E CB -0.112 29.612 29.700 0.041 0.000 0.755 200 E HN 0.434 nan 8.360 nan 0.000 0.453 201 H N -0.325 118.671 119.070 -0.125 0.000 2.319 201 H HA -0.212 4.345 4.556 0.001 0.000 0.297 201 H C 1.660 176.851 175.328 -0.229 0.000 1.097 201 H CA 2.001 57.928 56.048 -0.202 0.000 1.285 201 H CB -0.242 29.344 29.762 -0.294 0.000 1.368 201 H HN 0.165 nan 8.280 nan 0.000 0.495 202 Y N -0.007 120.086 120.300 -0.345 0.000 2.242 202 Y HA -0.129 4.421 4.550 0.001 0.000 0.291 202 Y C 3.209 178.711 175.900 -0.665 0.000 1.137 202 Y CA 1.242 58.982 58.100 -0.601 0.000 1.181 202 Y CB -1.081 37.279 38.460 -0.166 0.000 0.989 202 Y HN 0.362 nan 8.280 nan 0.000 0.527 203 S N -0.136 115.512 115.700 -0.086 0.000 2.370 203 S HA -0.174 4.296 4.470 0.001 0.000 0.226 203 S C 1.579 176.093 174.600 -0.144 0.000 1.033 203 S CA 1.942 60.133 58.200 -0.016 0.000 1.011 203 S CB -0.218 63.023 63.200 0.068 0.000 0.852 203 S HN 0.404 nan 8.310 nan 0.000 0.457 204 D N 0.741 121.010 120.400 -0.218 0.000 2.271 204 D HA 0.123 4.763 4.640 0.001 0.000 0.206 204 D C 1.682 177.805 176.300 -0.295 0.000 0.967 204 D CA 0.217 54.105 54.000 -0.186 0.000 0.867 204 D CB -0.251 40.477 40.800 -0.120 0.000 0.960 204 D HN 0.331 nan 8.370 nan 0.000 0.509 205 I N 0.774 120.989 120.570 -0.592 0.000 2.953 205 I HA -0.122 4.049 4.170 0.001 0.000 0.271 205 I C 0.522 176.457 176.117 -0.303 0.000 1.286 205 I CA 0.936 61.884 61.300 -0.587 0.000 1.449 205 I CB -0.954 36.495 38.000 -0.918 0.000 1.086 205 I HN 0.144 nan 8.210 nan 0.000 0.483 206 W N -1.344 119.942 121.300 -0.023 0.000 3.553 206 W HA 0.370 5.030 4.660 0.000 0.000 0.391 206 W C 1.282 177.798 176.519 -0.005 0.000 1.619 206 W CA -0.461 56.876 57.345 -0.014 0.000 1.382 206 W CB -0.408 29.040 29.460 -0.020 0.000 1.483 206 W HN -0.405 nan 8.180 nan 0.000 0.638 207 E N 0.649 121.120 120.200 0.452 0.000 2.008 207 E HA -0.058 4.293 4.350 0.001 0.000 0.191 207 E C 1.171 177.926 176.600 0.258 0.000 0.986 207 E CA 1.746 58.289 56.400 0.238 0.000 0.807 207 E CB -0.467 29.304 29.700 0.118 0.000 0.766 207 E HN 0.278 nan 8.360 nan 0.000 0.450 208 V N 0.958 121.087 119.914 0.358 0.000 3.388 208 V HA -0.045 4.075 4.120 0.001 0.000 0.301 208 V C 0.697 176.897 176.094 0.177 0.000 1.160 208 V CA 0.128 62.562 62.300 0.223 0.000 1.277 208 V CB 0.556 32.529 31.823 0.250 0.000 1.018 208 V HN 0.263 nan 8.190 nan 0.000 0.504 209 S N 1.552 117.328 115.700 0.126 0.000 2.626 209 S HA 0.159 4.630 4.470 0.001 0.000 0.257 209 S C 1.370 176.053 174.600 0.137 0.000 1.288 209 S CA 0.277 58.542 58.200 0.108 0.000 0.980 209 S CB 0.747 63.992 63.200 0.076 0.000 0.975 209 S HN 1.669 nan 8.310 nan 0.000 0.577 210 T N -1.594 113.032 114.554 0.121 0.000 3.113 210 T HA 0.118 4.469 4.350 0.001 0.000 0.263 210 T C 1.035 175.854 174.700 0.198 0.000 1.143 210 T CA 1.055 63.249 62.100 0.157 0.000 1.090 210 T CB -0.504 68.440 68.868 0.127 0.000 0.922 210 T HN 0.746 nan 8.240 nan 0.000 0.521 211 E N 0.128 120.418 120.200 0.149 0.000 2.452 211 E HA 0.105 4.455 4.350 0.001 0.000 0.197 211 E C 1.982 178.693 176.600 0.186 0.000 1.022 211 E CA -0.029 56.461 56.400 0.149 0.000 0.890 211 E CB 0.220 29.949 29.700 0.048 0.000 0.918 211 E HN 0.307 nan 8.360 nan 0.000 0.496 212 E N 0.324 120.623 120.200 0.165 0.000 2.400 212 E HA 0.093 4.443 4.350 0.001 0.000 0.195 212 E C 1.651 178.356 176.600 0.174 0.000 1.012 212 E CA 0.302 56.783 56.400 0.135 0.000 0.875 212 E CB 0.432 30.190 29.700 0.096 0.000 0.859 212 E HN 0.199 nan 8.360 nan 0.000 0.498 213 A N 0.423 123.389 122.820 0.243 0.000 1.874 213 A HA -0.100 4.220 4.320 0.001 0.000 0.214 213 A C 2.007 179.737 177.584 0.244 0.000 1.189 213 A CA 0.725 52.932 52.037 0.283 0.000 0.615 213 A CB -0.762 18.426 19.000 0.313 0.000 0.830 213 A HN 0.288 nan 8.150 nan 0.000 0.443 214 F N 1.563 121.592 119.950 0.133 0.000 2.069 214 F HA -0.214 4.314 4.527 0.001 0.000 0.298 214 F C 1.645 177.473 175.800 0.047 0.000 1.113 214 F CA 2.391 60.455 58.000 0.107 0.000 1.214 214 F CB -0.431 38.618 39.000 0.082 0.000 0.978 214 F HN 0.281 nan 8.300 nan 0.000 0.474 215 D N -0.389 120.209 120.400 0.329 0.000 2.178 215 D HA -0.116 4.525 4.640 0.001 0.000 0.201 215 D C 2.338 178.640 176.300 0.004 0.000 0.980 215 D CA 1.143 55.246 54.000 0.173 0.000 0.842 215 D CB -0.167 40.741 40.800 0.179 0.000 0.948 215 D HN 0.289 nan 8.370 nan 0.000 0.472 216 R N -0.063 120.436 120.500 -0.001 0.000 2.075 216 R HA 0.023 4.363 4.340 0.001 0.000 0.232 216 R C 2.307 178.527 176.300 -0.134 0.000 1.126 216 R CA 0.695 56.758 56.100 -0.062 0.000 0.963 216 R CB -0.207 30.062 30.300 -0.052 0.000 0.858 216 R HN 0.247 nan 8.270 nan 0.000 0.435 217 I N 0.537 121.004 120.570 -0.172 0.000 2.163 217 I HA -0.253 3.918 4.170 0.001 0.000 0.240 217 I C 2.451 178.288 176.117 -0.466 0.000 1.081 217 I CA 1.749 62.853 61.300 -0.325 0.000 1.353 217 I CB -0.619 37.182 38.000 -0.331 0.000 1.054 217 I HN 0.314 nan 8.210 nan 0.000 0.407 218 T N -0.705 113.574 114.554 -0.458 0.000 2.977 218 T HA -0.041 4.310 4.350 0.001 0.000 0.271 218 T C 1.766 176.355 174.700 -0.185 0.000 1.105 218 T CA 0.869 62.766 62.100 -0.338 0.000 1.116 218 T CB -0.359 68.286 68.868 -0.371 0.000 0.878 218 T HN 0.357 nan 8.240 nan 0.000 0.509 219 A N 2.429 125.153 122.820 -0.160 0.000 2.168 219 A HA 0.069 4.390 4.320 0.001 0.000 0.215 219 A C 2.344 179.867 177.584 -0.102 0.000 1.152 219 A CA 0.667 52.645 52.037 -0.097 0.000 0.716 219 A CB -0.456 18.498 19.000 -0.078 0.000 0.794 219 A HN 0.757 nan 8.150 nan 0.000 0.465 220 R N -1.075 119.336 120.500 -0.149 0.000 2.362 220 R HA 0.319 4.659 4.340 0.001 0.000 0.227 220 R C -0.643 175.591 176.300 -0.110 0.000 0.905 220 R CA -0.050 55.976 56.100 -0.123 0.000 1.067 220 R CB -0.137 30.081 30.300 -0.136 0.000 1.078 220 R HN 0.146 nan 8.270 nan 0.000 0.516 221 V N 3.225 123.070 119.914 -0.116 0.000 2.383 221 V HA 0.178 4.298 4.120 0.001 0.000 0.275 221 V C -1.513 174.574 176.094 -0.011 0.000 1.036 221 V CA -1.925 60.346 62.300 -0.049 0.000 0.889 221 V CB 1.817 33.644 31.823 0.006 0.000 0.985 221 V HN -0.041 nan 8.190 nan 0.000 0.459 222 P HA -0.196 nan 4.420 nan 0.000 0.216 222 P C 1.477 178.789 177.300 0.020 0.000 1.157 222 P CA 1.556 64.662 63.100 0.010 0.000 0.880 222 P CB 0.049 31.759 31.700 0.016 0.000 0.791 223 I N -5.168 115.423 120.570 0.036 0.000 3.444 223 I HA 0.238 4.409 4.170 0.001 0.000 0.287 223 I C 1.109 177.253 176.117 0.045 0.000 1.302 223 I CA 0.619 61.944 61.300 0.042 0.000 1.368 223 I CB -1.336 36.698 38.000 0.055 0.000 1.048 223 I HN 0.012 nan 8.210 nan 0.000 0.487 224 G N 2.975 111.795 108.800 0.034 0.000 2.305 224 G HA2 -0.312 3.648 3.960 0.001 0.000 0.287 224 G HA3 -0.312 3.648 3.960 0.001 0.000 0.287 224 G C 0.177 175.104 174.900 0.045 0.000 1.036 224 G CA 0.780 45.894 45.100 0.023 0.000 0.887 224 G HN 0.938 nan 8.290 nan 0.000 0.505 225 R N -2.997 117.550 120.500 0.078 0.000 2.728 225 R HA 0.562 4.903 4.340 0.001 0.000 0.274 225 R C -0.603 175.774 176.300 0.128 0.000 1.030 225 R CA -1.354 54.797 56.100 0.084 0.000 0.876 225 R CB 0.603 30.969 30.300 0.110 0.000 1.259 225 R HN 0.045 nan 8.270 nan 0.000 0.468 226 Y N 0.682 120.997 120.300 0.025 0.000 2.805 226 Y HA 0.059 4.610 4.550 0.001 0.000 0.337 226 Y C 0.630 176.477 175.900 -0.088 0.000 1.252 226 Y CA -0.237 57.721 58.100 -0.237 0.000 1.515 226 Y CB 0.613 38.936 38.460 -0.229 0.000 1.305 226 Y HN 0.261 nan 8.280 nan 0.000 0.600 227 V N 5.357 125.325 119.914 0.091 0.000 2.470 227 V HA 0.045 4.166 4.120 0.001 0.000 0.276 227 V C 0.219 176.299 176.094 -0.024 0.000 1.040 227 V CA -0.864 61.463 62.300 0.046 0.000 1.008 227 V CB 0.392 32.244 31.823 0.048 0.000 0.990 227 V HN 0.558 nan 8.190 nan 0.000 0.477 228 Q N 6.276 126.072 119.800 -0.006 0.000 2.327 228 Q HA 0.211 4.551 4.340 0.001 0.000 0.254 228 Q C -1.555 174.417 176.000 -0.047 0.000 0.952 228 Q CA -2.089 53.689 55.803 -0.041 0.000 0.884 228 Q CB 1.021 29.754 28.738 -0.009 0.000 1.224 228 Q HN 0.382 nan 8.270 nan 0.000 0.422 229 P HA -0.181 nan 4.420 nan 0.000 0.218 229 P C 1.192 178.477 177.300 -0.025 0.000 1.148 229 P CA 1.678 64.747 63.100 -0.051 0.000 0.822 229 P CB 0.247 31.909 31.700 -0.064 0.000 0.784 230 S N -0.623 115.065 115.700 -0.020 0.000 2.399 230 S HA -0.173 4.298 4.470 0.001 0.000 0.231 230 S C 1.822 176.423 174.600 0.002 0.000 1.022 230 S CA 1.075 59.270 58.200 -0.007 0.000 0.983 230 S CB -1.076 62.121 63.200 -0.005 0.000 0.803 230 S HN 0.251 nan 8.310 nan 0.000 0.480 231 E N 0.863 121.064 120.200 0.002 0.000 2.106 231 E HA -0.034 4.316 4.350 0.001 0.000 0.192 231 E C 2.066 178.674 176.600 0.014 0.000 0.984 231 E CA 1.095 57.501 56.400 0.010 0.000 0.806 231 E CB -0.278 29.430 29.700 0.013 0.000 0.750 231 E HN 0.408 nan 8.360 nan 0.000 0.458 232 V N 1.330 121.250 119.914 0.009 0.000 2.358 232 V HA -0.227 3.894 4.120 0.001 0.000 0.246 232 V C 2.301 178.407 176.094 0.020 0.000 1.047 232 V CA 1.777 64.086 62.300 0.014 0.000 1.035 232 V CB -0.593 31.234 31.823 0.006 0.000 0.658 232 V HN 0.302 nan 8.190 nan 0.000 0.452 233 A N -0.107 122.721 122.820 0.013 0.000 2.015 233 A HA -0.217 4.103 4.320 0.001 0.000 0.219 233 A C 2.162 179.764 177.584 0.029 0.000 1.163 233 A CA 1.831 53.878 52.037 0.017 0.000 0.646 233 A CB -0.422 18.582 19.000 0.007 0.000 0.806 233 A HN 0.546 nan 8.150 nan 0.000 0.448 234 E N -0.191 120.027 120.200 0.031 0.000 2.077 234 E HA -0.189 4.161 4.350 0.001 0.000 0.193 234 E C 1.933 178.580 176.600 0.079 0.000 0.989 234 E CA 1.710 58.137 56.400 0.044 0.000 0.800 234 E CB -0.347 29.370 29.700 0.029 0.000 0.746 234 E HN 0.606 nan 8.360 nan 0.000 0.452 235 M N -0.733 118.914 119.600 0.077 0.000 2.254 235 M HA -0.099 4.382 4.480 0.001 0.000 0.265 235 M C 1.635 178.022 176.300 0.146 0.000 1.066 235 M CA 1.011 56.390 55.300 0.132 0.000 1.123 235 M CB 0.170 32.825 32.600 0.093 0.000 1.388 235 M HN 0.089 nan 8.290 nan 0.000 0.425 236 V N 0.762 120.722 119.914 0.078 0.000 2.307 236 V HA -0.220 3.900 4.120 0.001 0.000 0.245 236 V C 2.695 178.809 176.094 0.033 0.000 1.045 236 V CA 1.822 64.148 62.300 0.044 0.000 1.024 236 V CB -1.571 30.267 31.823 0.025 0.000 0.651 236 V HN 0.633 nan 8.190 nan 0.000 0.449 237 A N -0.360 122.489 122.820 0.050 0.000 1.917 237 A HA -0.319 4.001 4.320 0.001 0.000 0.219 237 A C 2.195 179.810 177.584 0.051 0.000 1.182 237 A CA 2.458 54.520 52.037 0.041 0.000 0.633 237 A CB -0.855 18.175 19.000 0.050 0.000 0.819 237 A HN 0.699 nan 8.150 nan 0.000 0.448 238 Y N 0.478 120.777 120.300 -0.003 0.000 2.145 238 Y HA -0.128 4.423 4.550 0.001 0.000 0.286 238 Y C 1.872 177.770 175.900 -0.003 0.000 1.145 238 Y CA 1.821 59.920 58.100 -0.003 0.000 1.148 238 Y CB -0.484 37.975 38.460 -0.001 0.000 0.981 238 Y HN 0.191 nan 8.280 nan 0.000 0.507 239 L N 0.608 121.613 121.223 -0.364 0.000 2.191 239 L HA -0.158 4.183 4.340 0.001 0.000 0.212 239 L C 2.358 179.066 176.870 -0.269 0.000 1.103 239 L CA 1.592 56.185 54.840 -0.412 0.000 0.769 239 L CB -0.629 41.345 42.059 -0.141 0.000 0.908 239 L HN 0.494 nan 8.230 nan 0.000 0.438 240 I N -3.145 117.324 120.570 -0.168 0.000 3.419 240 I HA 0.225 4.395 4.170 0.001 0.000 0.286 240 I C 1.268 177.319 176.117 -0.110 0.000 1.268 240 I CA -0.055 61.179 61.300 -0.111 0.000 1.414 240 I CB -0.559 37.404 38.000 -0.062 0.000 1.074 240 I HN -0.019 nan 8.210 nan 0.000 0.457 241 G N 2.793 111.511 108.800 -0.137 0.000 2.507 241 G HA2 0.461 4.421 3.960 0.001 0.000 0.271 241 G HA3 0.461 4.421 3.960 0.001 0.000 0.271 241 G C -2.586 172.250 174.900 -0.108 0.000 1.189 241 G CA -1.053 43.989 45.100 -0.097 0.000 0.859 241 G HN 0.113 nan 8.290 nan 0.000 0.542 242 P HA 0.288 nan 4.420 nan 0.000 0.275 242 P C 0.702 177.975 177.300 -0.045 0.000 1.228 242 P CA 0.814 63.882 63.100 -0.053 0.000 0.786 242 P CB 1.563 33.244 31.700 -0.032 0.000 0.927 243 G N 1.801 110.577 108.800 -0.040 0.000 2.316 243 G HA2 -0.162 3.799 3.960 0.001 0.000 0.203 243 G HA3 -0.162 3.799 3.960 0.001 0.000 0.203 243 G C 0.671 175.555 174.900 -0.026 0.000 0.999 243 G CA 0.197 45.293 45.100 -0.006 0.000 0.649 243 G HN 0.750 nan 8.290 nan 0.000 0.489 244 A N 0.361 123.103 122.820 -0.130 0.000 2.465 244 A HA 0.812 5.132 4.320 0.001 0.000 0.255 244 A C 2.066 179.571 177.584 -0.132 0.000 1.274 244 A CA 1.251 53.156 52.037 -0.221 0.000 0.920 244 A CB -0.157 18.500 19.000 -0.571 0.000 1.033 244 A HN 1.596 nan 8.150 nan 0.000 0.516 245 A N -0.239 122.534 122.820 -0.079 0.000 2.121 245 A HA 0.266 4.586 4.320 0.001 0.000 0.218 245 A C 2.083 179.646 177.584 -0.035 0.000 1.154 245 A CA 1.463 53.467 52.037 -0.055 0.000 0.679 245 A CB -0.363 18.613 19.000 -0.040 0.000 0.795 245 A HN 0.993 nan 8.150 nan 0.000 0.458 246 A N -0.705 122.103 122.820 -0.021 0.000 2.169 246 A HA 0.380 4.701 4.320 0.001 0.000 0.212 246 A C 0.677 178.261 177.584 0.000 0.000 1.153 246 A CA 0.380 52.414 52.037 -0.004 0.000 0.756 246 A CB -0.163 18.844 19.000 0.012 0.000 0.813 246 A HN 0.253 nan 8.150 nan 0.000 0.471 247 V N 0.853 120.761 119.914 -0.010 0.000 2.368 247 V HA 0.522 4.643 4.120 0.001 0.000 0.266 247 V C 0.126 176.209 176.094 -0.019 0.000 1.045 247 V CA 0.136 62.436 62.300 0.000 0.000 0.899 247 V CB 0.545 32.374 31.823 0.011 0.000 1.006 247 V HN 0.319 nan 8.190 nan 0.000 0.470 248 T N 3.385 117.933 114.554 -0.010 0.000 2.889 248 T HA 0.585 4.935 4.350 0.001 0.000 0.315 248 T C 0.143 174.833 174.700 -0.016 0.000 1.291 248 T CA 0.518 62.606 62.100 -0.020 0.000 1.028 248 T CB 1.525 70.376 68.868 -0.027 0.000 1.235 248 T HN 1.872 nan 8.240 nan 0.000 0.491 249 A N 2.335 125.139 122.820 -0.025 0.000 2.822 249 A HA -0.103 4.218 4.320 0.001 0.000 0.287 249 A C 0.151 177.730 177.584 -0.009 0.000 1.479 249 A CA 1.118 53.139 52.037 -0.027 0.000 0.779 249 A CB -1.836 17.147 19.000 -0.029 0.000 1.022 249 A HN 0.630 nan 8.150 nan 0.000 0.532 250 Q N -1.246 118.552 119.800 -0.003 0.000 2.351 250 Q HA 0.765 5.105 4.340 0.001 0.000 0.273 250 Q C -0.190 175.811 176.000 0.001 0.000 1.077 250 Q CA 0.141 55.948 55.803 0.008 0.000 0.843 250 Q CB 2.060 30.811 28.738 0.022 0.000 1.367 250 Q HN 1.284 nan 8.270 nan 0.000 0.449 251 A N 2.218 125.034 122.820 -0.008 0.000 2.409 251 A HA 0.559 4.879 4.320 0.001 0.000 0.300 251 A C -1.002 176.562 177.584 -0.034 0.000 1.273 251 A CA -0.482 51.537 52.037 -0.031 0.000 0.774 251 A CB 0.127 19.087 19.000 -0.068 0.000 1.144 251 A HN 0.446 nan 8.150 nan 0.000 0.472 252 L N 2.213 123.430 121.223 -0.009 0.000 2.334 252 L HA 0.400 4.741 4.340 0.001 0.000 0.277 252 L C 0.002 176.861 176.870 -0.018 0.000 1.075 252 L CA -0.199 54.640 54.840 -0.001 0.000 0.804 252 L CB 0.851 42.935 42.059 0.041 0.000 1.174 252 L HN 0.558 nan 8.230 nan 0.000 0.438 253 N N 1.578 120.263 118.700 -0.025 0.000 2.421 253 N HA 0.461 5.201 4.740 0.001 0.000 0.285 253 N C -0.959 174.550 175.510 -0.002 0.000 1.027 253 N CA -0.395 52.639 53.050 -0.027 0.000 0.918 253 N CB 2.283 40.742 38.487 -0.046 0.000 1.152 253 N HN 0.253 nan 8.380 nan 0.000 0.485 254 V N 0.917 120.837 119.914 0.010 0.000 2.313 254 V HA 0.210 4.331 4.120 0.001 0.000 0.262 254 V C 0.581 176.699 176.094 0.039 0.000 1.011 254 V CA -0.720 61.593 62.300 0.022 0.000 0.858 254 V CB -0.115 31.722 31.823 0.023 0.000 1.104 254 V HN 0.971 nan 8.190 nan 0.000 0.456 255 C N -0.917 118.411 119.300 0.045 0.000 3.935 255 C HA 0.594 5.054 4.460 0.001 0.000 0.301 255 C C 1.517 176.555 174.990 0.079 0.000 1.874 255 C CA -0.020 59.037 59.018 0.066 0.000 1.723 255 C CB -0.187 27.577 27.740 0.040 0.000 3.192 255 C HN 1.361 nan 8.230 nan 0.000 0.577 256 G N 1.122 109.963 108.800 0.069 0.000 2.258 256 G HA2 0.252 4.212 3.960 0.001 0.000 0.274 256 G HA3 0.252 4.212 3.960 0.001 0.000 0.274 256 G C 1.392 176.324 174.900 0.054 0.000 1.021 256 G CA 1.090 46.234 45.100 0.072 0.000 0.798 256 G HN 2.476 nan 8.290 nan 0.000 0.507 257 G N -2.284 106.540 108.800 0.040 0.000 2.176 257 G HA2 -0.160 3.800 3.960 0.001 0.000 0.253 257 G HA3 -0.160 3.800 3.960 0.001 0.000 0.253 257 G C 1.055 175.973 174.900 0.031 0.000 0.979 257 G CA 0.658 45.777 45.100 0.031 0.000 0.641 257 G HN 1.244 nan 8.290 nan 0.000 0.530 258 L N 1.237 122.482 121.223 0.037 0.000 2.156 258 L HA 0.376 4.717 4.340 0.001 0.000 0.208 258 L C 2.103 178.992 176.870 0.031 0.000 1.095 258 L CA 2.056 56.917 54.840 0.034 0.000 0.770 258 L CB -0.617 41.471 42.059 0.047 0.000 0.914 258 L HN 0.458 nan 8.230 nan 0.000 0.439 259 G N -1.535 107.276 108.800 0.019 0.000 2.415 259 G HA2 0.176 4.137 3.960 0.001 0.000 0.269 259 G HA3 0.176 4.137 3.960 0.001 0.000 0.269 259 G C 0.311 175.236 174.900 0.042 0.000 1.209 259 G CA -0.351 44.751 45.100 0.003 0.000 0.835 259 G HN 0.205 nan 8.290 nan 0.000 0.534 260 N N -0.637 118.125 118.700 0.103 0.000 2.392 260 N HA 0.167 4.907 4.740 0.001 0.000 0.177 260 N C -0.257 175.412 175.510 0.265 0.000 1.066 260 N CA 0.583 53.736 53.050 0.172 0.000 0.895 260 N CB 0.163 38.776 38.487 0.209 0.000 0.988 260 N HN 0.726 nan 8.380 nan 0.000 0.457 261 Y N 0.000 120.308 120.300 0.013 0.000 2.660 261 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 261 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 261 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758