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 1tdt_1_B DATA FIRST_RESID 2 DATA SEQUENCE QQLQNVIESA FERRADITPA NVDTVTREAV NQVIGLLDSG ALRVAEKIDG DATA SEQUENCE QWVTHQWLKK AVLLSFRIND NKVMDGAETR YYDKVPMKFA DYDEARFQKE DATA SEQUENCE GFRVVPPATV RQGAFIARNT VLMPSYVNIG AYVDEGTMVD TWATVGSCAQ DATA SEQUENCE IGKNVHLSGG VGIGGVLEPL QANPTIIEDN CFIGARSEVV EGVIVEEGSV DATA SEQUENCE ISMGVYLGQS TRIYDRETGE IHYGRVPAGS VVVSGNLPSK DGSYSLYCAV DATA SEQUENCE IVKKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.879 176.000 -0.201 0.000 1.003 2 Q CA 0.000 55.654 55.803 -0.249 0.000 1.022 2 Q CB 0.000 28.616 28.738 -0.203 0.000 1.108 3 Q N 0.372 120.096 119.800 -0.126 0.000 2.020 3 Q HA 0.127 4.390 4.340 -0.127 0.000 0.202 3 Q C 2.307 178.257 176.000 -0.084 0.000 0.982 3 Q CA 1.953 57.706 55.803 -0.084 0.000 0.838 3 Q CB -0.686 28.022 28.738 -0.050 0.000 0.899 3 Q HN 0.892 nan 8.270 nan 0.000 0.423 4 L N 0.685 121.860 121.223 -0.079 0.000 2.013 4 L HA -0.266 3.998 4.340 -0.127 0.000 0.212 4 L C 2.809 179.635 176.870 -0.074 0.000 1.073 4 L CA 2.890 57.716 54.840 -0.022 0.000 0.753 4 L CB -0.649 41.431 42.059 0.035 0.000 0.890 4 L HN 0.741 nan 8.230 nan 0.000 0.432 5 Q N -1.230 118.340 119.800 -0.385 0.000 2.084 5 Q HA -0.217 4.046 4.340 -0.127 0.000 0.202 5 Q C 1.883 177.733 176.000 -0.249 0.000 0.978 5 Q CA 1.786 57.203 55.803 -0.644 0.000 0.844 5 Q CB -0.022 27.969 28.738 -1.244 0.000 0.898 5 Q HN 0.547 nan 8.270 nan 0.000 0.426 6 N N -0.041 118.546 118.700 -0.189 0.000 2.120 6 N HA -0.135 4.529 4.740 -0.127 0.000 0.188 6 N C 1.827 177.323 175.510 -0.022 0.000 1.024 6 N CA 1.414 54.408 53.050 -0.093 0.000 0.852 6 N CB -0.500 37.938 38.487 -0.083 0.000 1.003 6 N HN 0.097 nan 8.380 nan 0.000 0.424 7 V N 1.846 121.754 119.914 -0.011 0.000 2.332 7 V HA -0.189 3.855 4.120 -0.127 0.000 0.248 7 V C 2.256 178.392 176.094 0.069 0.000 1.055 7 V CA 1.121 63.437 62.300 0.028 0.000 1.038 7 V CB -0.369 31.472 31.823 0.029 0.000 0.651 7 V HN 0.207 nan 8.190 nan 0.000 0.450 8 I N 0.087 120.719 120.570 0.104 0.000 2.179 8 I HA -0.190 3.904 4.170 -0.127 0.000 0.242 8 I C 2.547 178.767 176.117 0.170 0.000 1.088 8 I CA 1.607 63.007 61.300 0.167 0.000 1.357 8 I CB -1.254 36.922 38.000 0.293 0.000 1.051 8 I HN 0.476 nan 8.210 nan 0.000 0.409 9 E N 0.399 120.676 120.200 0.128 0.000 2.106 9 E HA -0.136 4.137 4.350 -0.127 0.000 0.192 9 E C 2.295 178.983 176.600 0.145 0.000 0.984 9 E CA 1.422 57.901 56.400 0.131 0.000 0.806 9 E CB -0.051 29.688 29.700 0.065 0.000 0.750 9 E HN 0.392 nan 8.360 nan 0.000 0.458 10 S N 1.270 117.027 115.700 0.094 0.000 2.348 10 S HA -0.181 4.213 4.470 -0.127 0.000 0.221 10 S C 2.253 176.908 174.600 0.091 0.000 1.033 10 S CA 1.084 59.330 58.200 0.076 0.000 1.010 10 S CB -0.311 62.916 63.200 0.044 0.000 0.891 10 S HN 0.393 nan 8.310 nan 0.000 0.442 11 A N 1.089 123.970 122.820 0.102 0.000 1.908 11 A HA -0.123 4.120 4.320 -0.127 0.000 0.218 11 A C 1.916 179.564 177.584 0.107 0.000 1.181 11 A CA 1.585 53.677 52.037 0.092 0.000 0.627 11 A CB -0.977 18.080 19.000 0.096 0.000 0.818 11 A HN 0.449 nan 8.150 nan 0.000 0.445 12 F N 0.915 120.883 119.950 0.030 0.000 2.095 12 F HA -0.189 4.261 4.527 -0.127 0.000 0.298 12 F C 2.359 178.175 175.800 0.027 0.000 1.104 12 F CA 2.138 60.156 58.000 0.030 0.000 1.232 12 F CB -0.083 38.942 39.000 0.041 0.000 0.987 12 F HN 0.239 nan 8.300 nan 0.000 0.475 13 E N 0.336 120.603 120.200 0.112 0.000 2.160 13 E HA -0.205 4.069 4.350 -0.127 0.000 0.195 13 E C 1.674 178.235 176.600 -0.065 0.000 0.991 13 E CA 1.286 57.701 56.400 0.026 0.000 0.810 13 E CB -0.345 29.395 29.700 0.067 0.000 0.742 13 E HN 0.515 nan 8.360 nan 0.000 0.466 14 R N 0.920 121.387 120.500 -0.054 0.000 2.586 14 R HA 0.180 4.444 4.340 -0.127 0.000 0.306 14 R C 1.821 178.064 176.300 -0.095 0.000 1.079 14 R CA -0.172 55.892 56.100 -0.060 0.000 1.083 14 R CB 0.097 30.384 30.300 -0.021 0.000 1.306 14 R HN 0.133 nan 8.270 nan 0.000 0.567 15 R N 0.701 121.085 120.500 -0.192 0.000 2.113 15 R HA -0.165 4.099 4.340 -0.127 0.000 0.244 15 R C 1.990 178.221 176.300 -0.114 0.000 1.142 15 R CA 1.710 57.694 56.100 -0.193 0.000 0.953 15 R CB -0.728 29.352 30.300 -0.367 0.000 0.860 15 R HN 0.153 nan 8.270 nan 0.000 0.438 16 A N 2.083 124.835 122.820 -0.113 0.000 1.958 16 A HA -0.212 4.032 4.320 -0.127 0.000 0.221 16 A C 1.422 178.983 177.584 -0.039 0.000 1.178 16 A CA 2.066 54.062 52.037 -0.067 0.000 0.642 16 A CB -0.466 18.498 19.000 -0.060 0.000 0.816 16 A HN 0.448 nan 8.150 nan 0.000 0.453 17 D N -0.890 119.488 120.400 -0.035 0.000 2.339 17 D HA 0.196 4.760 4.640 -0.127 0.000 0.217 17 D C 0.325 176.618 176.300 -0.012 0.000 1.050 17 D CA 0.155 54.143 54.000 -0.019 0.000 0.856 17 D CB 0.068 40.858 40.800 -0.016 0.000 0.922 17 D HN 0.464 nan 8.370 nan 0.000 0.518 18 I N 1.028 121.589 120.570 -0.015 0.000 2.428 18 I HA 0.184 4.278 4.170 -0.127 0.000 0.296 18 I C 0.759 176.879 176.117 0.005 0.000 0.985 18 I CA -0.203 61.095 61.300 -0.003 0.000 1.260 18 I CB 1.670 39.670 38.000 -0.000 0.000 1.389 18 I HN -0.163 nan 8.210 nan 0.000 0.484 19 T N 1.685 116.246 114.554 0.012 0.000 2.812 19 T HA 0.428 4.702 4.350 -0.127 0.000 0.294 19 T C -2.494 172.218 174.700 0.021 0.000 1.159 19 T CA -1.764 60.346 62.100 0.017 0.000 1.008 19 T CB 1.913 70.790 68.868 0.015 0.000 1.289 19 T HN 0.180 nan 8.240 nan 0.000 0.514 20 P HA 0.149 nan 4.420 nan 0.000 0.228 20 P C 1.080 178.393 177.300 0.022 0.000 1.151 20 P CA 0.850 63.965 63.100 0.025 0.000 0.770 20 P CB -0.204 31.512 31.700 0.025 0.000 0.786 21 A N 0.858 123.689 122.820 0.020 0.000 1.920 21 A HA -0.052 4.192 4.320 -0.127 0.000 0.209 21 A C 1.964 179.557 177.584 0.015 0.000 1.229 21 A CA 0.996 53.044 52.037 0.018 0.000 0.671 21 A CB -0.978 18.032 19.000 0.017 0.000 0.886 21 A HN 0.246 nan 8.150 nan 0.000 0.461 22 N N 0.082 118.791 118.700 0.014 0.000 2.415 22 N HA 0.007 4.671 4.740 -0.127 0.000 0.176 22 N C 0.494 176.012 175.510 0.013 0.000 1.042 22 N CA 0.529 53.586 53.050 0.012 0.000 0.902 22 N CB -0.993 37.500 38.487 0.010 0.000 0.986 22 N HN 0.165 nan 8.380 nan 0.000 0.447 23 V N 2.991 122.915 119.914 0.015 0.000 2.843 23 V HA -0.079 3.965 4.120 -0.127 0.000 0.305 23 V C 0.043 176.147 176.094 0.017 0.000 1.120 23 V CA 0.032 62.343 62.300 0.017 0.000 1.254 23 V CB 0.062 31.898 31.823 0.021 0.000 0.901 23 V HN 0.530 nan 8.190 nan 0.000 0.503 24 D N 3.834 124.244 120.400 0.017 0.000 2.312 24 D HA 0.147 4.711 4.640 -0.127 0.000 0.248 24 D C 0.996 177.306 176.300 0.017 0.000 1.086 24 D CA 0.038 54.048 54.000 0.016 0.000 0.948 24 D CB 1.436 42.244 40.800 0.015 0.000 1.162 24 D HN 0.536 nan 8.370 nan 0.000 0.446 25 T N 0.844 115.407 114.554 0.015 0.000 2.620 25 T HA -0.178 4.096 4.350 -0.127 0.000 0.267 25 T C 1.983 176.693 174.700 0.017 0.000 1.044 25 T CA 1.851 63.961 62.100 0.015 0.000 1.161 25 T CB -0.402 68.474 68.868 0.013 0.000 0.862 25 T HN 0.385 nan 8.240 nan 0.000 0.438 26 V N 1.502 121.426 119.914 0.017 0.000 2.295 26 V HA -0.198 3.846 4.120 -0.127 0.000 0.246 26 V C 2.829 178.937 176.094 0.025 0.000 1.049 26 V CA 2.221 64.532 62.300 0.018 0.000 1.024 26 V CB -1.344 30.488 31.823 0.015 0.000 0.648 26 V HN 0.552 nan 8.190 nan 0.000 0.447 27 T N -0.125 114.445 114.554 0.027 0.000 2.708 27 T HA -0.255 4.018 4.350 -0.127 0.000 0.266 27 T C 2.030 176.751 174.700 0.034 0.000 1.037 27 T CA 1.911 64.032 62.100 0.035 0.000 1.146 27 T CB -0.326 68.563 68.868 0.035 0.000 0.865 27 T HN 0.416 nan 8.240 nan 0.000 0.435 28 R N 0.914 121.431 120.500 0.028 0.000 2.091 28 R HA -0.175 4.089 4.340 -0.127 0.000 0.238 28 R C 2.383 178.698 176.300 0.024 0.000 1.136 28 R CA 1.881 57.997 56.100 0.025 0.000 0.959 28 R CB -0.197 30.116 30.300 0.022 0.000 0.856 28 R HN 0.292 nan 8.270 nan 0.000 0.437 29 E N 0.098 120.312 120.200 0.024 0.000 2.106 29 E HA -0.095 4.179 4.350 -0.127 0.000 0.192 29 E C 1.699 178.316 176.600 0.029 0.000 0.984 29 E CA 1.486 57.900 56.400 0.023 0.000 0.806 29 E CB -0.144 29.568 29.700 0.020 0.000 0.750 29 E HN 0.465 nan 8.360 nan 0.000 0.458 30 A N -0.047 122.796 122.820 0.037 0.000 1.858 30 A HA -0.161 4.083 4.320 -0.127 0.000 0.216 30 A C 2.471 180.089 177.584 0.056 0.000 1.190 30 A CA 1.758 53.827 52.037 0.053 0.000 0.617 30 A CB -0.889 18.148 19.000 0.063 0.000 0.827 30 A HN 0.188 nan 8.150 nan 0.000 0.443 31 V N 0.756 120.695 119.914 0.043 0.000 2.295 31 V HA -0.323 3.721 4.120 -0.127 0.000 0.246 31 V C 2.190 178.287 176.094 0.005 0.000 1.049 31 V CA 2.355 64.668 62.300 0.022 0.000 1.024 31 V CB -1.266 30.567 31.823 0.016 0.000 0.648 31 V HN 0.648 nan 8.190 nan 0.000 0.447 32 N N -0.407 118.300 118.700 0.011 0.000 2.149 32 N HA -0.265 4.399 4.740 -0.127 0.000 0.188 32 N C 1.994 177.508 175.510 0.006 0.000 1.019 32 N CA 1.316 54.370 53.050 0.006 0.000 0.857 32 N CB -0.139 38.355 38.487 0.012 0.000 0.997 32 N HN 0.576 nan 8.380 nan 0.000 0.426 33 Q N 0.888 120.698 119.800 0.017 0.000 2.050 33 Q HA -0.131 4.133 4.340 -0.127 0.000 0.202 33 Q C 1.969 177.978 176.000 0.015 0.000 0.980 33 Q CA 1.232 57.048 55.803 0.022 0.000 0.840 33 Q CB 0.131 28.890 28.738 0.035 0.000 0.898 33 Q HN 0.192 nan 8.270 nan 0.000 0.424 34 V N 1.166 121.088 119.914 0.014 0.000 2.343 34 V HA -0.262 3.781 4.120 -0.127 0.000 0.247 34 V C 2.349 178.404 176.094 -0.065 0.000 1.051 34 V CA 1.162 63.445 62.300 -0.028 0.000 1.036 34 V CB -0.490 31.297 31.823 -0.060 0.000 0.654 34 V HN 0.431 nan 8.190 nan 0.000 0.451 35 I N 1.245 121.783 120.570 -0.054 0.000 2.264 35 I HA -0.178 3.916 4.170 -0.127 0.000 0.248 35 I C 2.592 178.691 176.117 -0.031 0.000 1.111 35 I CA 1.996 63.263 61.300 -0.056 0.000 1.382 35 I CB -1.922 36.051 38.000 -0.045 0.000 1.060 35 I HN 0.378 nan 8.210 nan 0.000 0.418 36 G N 0.726 109.517 108.800 -0.014 0.000 2.418 36 G HA2 -0.171 3.713 3.960 -0.127 0.000 0.217 36 G HA3 -0.171 3.713 3.960 -0.127 0.000 0.217 36 G C 1.828 176.729 174.900 0.002 0.000 1.158 36 G CA 0.339 45.439 45.100 0.002 0.000 0.771 36 G HN 0.349 nan 8.290 nan 0.000 0.545 37 L N -0.146 121.071 121.223 -0.011 0.000 2.093 37 L HA 0.034 4.297 4.340 -0.127 0.000 0.208 37 L C 2.835 179.687 176.870 -0.029 0.000 1.085 37 L CA 0.427 55.256 54.840 -0.018 0.000 0.755 37 L CB -0.341 41.707 42.059 -0.019 0.000 0.904 37 L HN 0.165 nan 8.230 nan 0.000 0.435 38 L N -0.449 120.751 121.223 -0.038 0.000 2.093 38 L HA -0.221 4.043 4.340 -0.127 0.000 0.208 38 L C 2.139 179.030 176.870 0.036 0.000 1.085 38 L CA 1.321 56.148 54.840 -0.021 0.000 0.755 38 L CB -0.441 41.585 42.059 -0.055 0.000 0.904 38 L HN 0.259 nan 8.230 nan 0.000 0.435 39 D N -0.470 119.949 120.400 0.031 0.000 2.178 39 D HA -0.175 4.389 4.640 -0.127 0.000 0.201 39 D C 2.065 178.468 176.300 0.172 0.000 0.980 39 D CA 1.323 55.364 54.000 0.069 0.000 0.842 39 D CB 0.215 41.035 40.800 0.034 0.000 0.948 39 D HN 0.274 nan 8.370 nan 0.000 0.472 40 S N -1.940 113.831 115.700 0.119 0.000 2.556 40 S HA 0.311 4.705 4.470 -0.127 0.000 0.216 40 S C 1.688 176.239 174.600 -0.083 0.000 0.970 40 S CA 0.366 58.656 58.200 0.151 0.000 0.912 40 S CB 0.557 63.808 63.200 0.084 0.000 0.790 40 S HN 0.374 nan 8.310 nan 0.000 0.504 41 G N 0.786 109.413 108.800 -0.289 0.000 2.148 41 G HA2 -0.249 3.635 3.960 -0.127 0.000 0.254 41 G HA3 -0.249 3.635 3.960 -0.127 0.000 0.254 41 G C 0.941 175.646 174.900 -0.326 0.000 0.981 41 G CA 0.118 44.762 45.100 -0.760 0.000 0.670 41 G HN 1.142 nan 8.290 nan 0.000 0.528 42 A N -0.949 121.774 122.820 -0.162 0.000 1.968 42 A HA 0.577 4.821 4.320 -0.127 0.000 0.217 42 A C 1.234 178.780 177.584 -0.064 0.000 1.169 42 A CA 1.310 53.295 52.037 -0.087 0.000 0.638 42 A CB 0.094 19.067 19.000 -0.046 0.000 0.812 42 A HN 0.744 nan 8.150 nan 0.000 0.446 43 L N -0.713 120.471 121.223 -0.064 0.000 2.341 43 L HA 0.614 4.878 4.340 -0.127 0.000 0.267 43 L C -0.424 176.417 176.870 -0.049 0.000 1.009 43 L CA -1.065 53.731 54.840 -0.073 0.000 0.819 43 L CB 2.171 44.162 42.059 -0.114 0.000 1.323 43 L HN 0.542 nan 8.230 nan 0.000 0.425 44 R N 0.417 120.887 120.500 -0.051 0.000 2.668 44 R HA 0.462 4.726 4.340 -0.127 0.000 0.272 44 R C -0.263 176.064 176.300 0.045 0.000 1.019 44 R CA -0.901 55.197 56.100 -0.004 0.000 0.894 44 R CB 1.298 31.550 30.300 -0.080 0.000 1.228 44 R HN 0.185 nan 8.270 nan 0.000 0.460 45 V N 0.471 120.399 119.914 0.022 0.000 2.332 45 V HA -0.068 3.976 4.120 -0.127 0.000 0.248 45 V C 0.944 177.070 176.094 0.053 0.000 1.055 45 V CA 2.194 64.502 62.300 0.014 0.000 1.038 45 V CB -0.642 31.163 31.823 -0.030 0.000 0.651 45 V HN 0.859 nan 8.190 nan 0.000 0.450 46 A N -0.186 122.670 122.820 0.061 0.000 2.475 46 A HA 0.764 5.008 4.320 -0.127 0.000 0.301 46 A C -0.573 177.132 177.584 0.202 0.000 1.059 46 A CA -0.559 51.520 52.037 0.069 0.000 0.710 46 A CB 1.636 20.690 19.000 0.090 0.000 1.288 46 A HN 0.459 nan 8.150 nan 0.000 0.408 47 E N 0.572 120.876 120.200 0.172 0.000 2.445 47 E HA 0.561 4.835 4.350 -0.127 0.000 0.279 47 E C -1.231 175.200 176.600 -0.283 0.000 1.018 47 E CA -1.032 55.398 56.400 0.051 0.000 0.816 47 E CB 1.384 31.094 29.700 0.016 0.000 1.356 47 E HN 0.399 nan 8.360 nan 0.000 0.462 48 K N 1.372 121.360 120.400 -0.687 0.000 2.234 48 K HA 0.456 4.700 4.320 -0.127 0.000 0.282 48 K C -0.908 175.459 176.600 -0.388 0.000 1.039 48 K CA -0.327 55.462 56.287 -0.830 0.000 0.928 48 K CB 0.747 32.598 32.500 -1.081 0.000 1.039 48 K HN 0.397 nan 8.250 nan 0.000 0.470 49 I N 3.769 124.162 120.570 -0.295 0.000 2.512 49 I HA 0.115 4.209 4.170 -0.127 0.000 0.287 49 I C -0.786 175.244 176.117 -0.145 0.000 1.069 49 I CA -0.642 60.560 61.300 -0.164 0.000 1.056 49 I CB 2.007 39.950 38.000 -0.095 0.000 1.229 49 I HN 0.775 nan 8.210 nan 0.000 0.429 50 D N 4.990 125.321 120.400 -0.115 0.000 2.751 50 D HA -0.193 4.371 4.640 -0.127 0.000 0.233 50 D C 1.165 177.402 176.300 -0.106 0.000 1.149 50 D CA 1.721 55.668 54.000 -0.089 0.000 0.682 50 D CB -1.010 39.755 40.800 -0.058 0.000 1.068 50 D HN 1.175 nan 8.370 nan 0.000 0.429 51 G N -1.403 107.303 108.800 -0.156 0.000 2.205 51 G HA2 -0.324 3.560 3.960 -0.127 0.000 0.261 51 G HA3 -0.324 3.560 3.960 -0.127 0.000 0.261 51 G C 0.132 174.911 174.900 -0.202 0.000 0.980 51 G CA 0.554 45.557 45.100 -0.161 0.000 0.632 51 G HN 0.434 nan 8.290 nan 0.000 0.533 52 Q N -1.075 118.595 119.800 -0.217 0.000 2.387 52 Q HA 0.546 4.810 4.340 -0.127 0.000 0.273 52 Q C -0.680 175.146 176.000 -0.290 0.000 1.089 52 Q CA -0.883 54.813 55.803 -0.178 0.000 0.824 52 Q CB 1.206 29.916 28.738 -0.047 0.000 1.367 52 Q HN 0.349 nan 8.270 nan 0.000 0.443 53 W N 1.804 123.082 121.300 -0.037 0.000 2.304 53 W HA 0.384 4.969 4.660 -0.126 0.000 0.313 53 W C 0.368 176.840 176.519 -0.079 0.000 1.323 53 W CA -0.359 56.951 57.345 -0.058 0.000 1.223 53 W CB 0.742 30.173 29.460 -0.049 0.000 1.237 53 W HN 0.289 nan 8.180 nan 0.000 0.535 54 V N 1.135 121.096 119.914 0.079 0.000 2.735 54 V HA 0.734 4.778 4.120 -0.127 0.000 0.310 54 V C -0.348 175.642 176.094 -0.175 0.000 1.061 54 V CA -0.744 61.524 62.300 -0.053 0.000 0.913 54 V CB 1.694 33.450 31.823 -0.112 0.000 1.005 54 V HN 0.383 nan 8.190 nan 0.000 0.428 55 T N 4.410 118.858 114.554 -0.178 0.000 2.824 55 T HA 0.516 4.790 4.350 -0.127 0.000 0.280 55 T C -0.529 174.000 174.700 -0.285 0.000 0.995 55 T CA -0.168 61.803 62.100 -0.214 0.000 1.009 55 T CB 0.449 69.270 68.868 -0.077 0.000 0.955 55 T HN 0.826 nan 8.240 nan 0.000 0.452 56 H N 3.703 122.775 119.070 0.004 0.000 2.818 56 H HA 0.187 4.667 4.556 -0.128 0.000 0.269 56 H C 1.205 176.495 175.328 -0.063 0.000 1.277 56 H CA -0.229 55.830 56.048 0.017 0.000 1.290 56 H CB 0.630 30.364 29.762 -0.046 0.000 1.479 56 H HN 0.753 nan 8.280 nan 0.000 0.507 57 Q N 2.180 122.033 119.800 0.088 0.000 2.173 57 Q HA -0.190 4.074 4.340 -0.127 0.000 0.208 57 Q C 2.022 177.998 176.000 -0.040 0.000 0.989 57 Q CA 1.737 57.540 55.803 0.000 0.000 0.872 57 Q CB -0.094 28.648 28.738 0.007 0.000 0.909 57 Q HN 0.781 nan 8.270 nan 0.000 0.420 58 W N 0.940 122.196 121.300 -0.074 0.000 2.350 58 W HA -0.159 4.427 4.660 -0.124 0.000 0.289 58 W C 1.128 177.582 176.519 -0.109 0.000 1.215 58 W CA 0.671 57.950 57.345 -0.111 0.000 1.236 58 W CB -0.755 28.664 29.460 -0.068 0.000 1.130 58 W HN 0.125 nan 8.180 nan 0.000 0.541 59 L N 1.185 121.972 121.223 -0.727 0.000 2.109 59 L HA -0.132 4.132 4.340 -0.127 0.000 0.207 59 L C 2.830 179.474 176.870 -0.376 0.000 1.086 59 L CA 1.493 55.894 54.840 -0.732 0.000 0.760 59 L CB -0.618 41.026 42.059 -0.692 0.000 0.910 59 L HN -0.116 nan 8.230 nan 0.000 0.437 60 K N 0.236 120.471 120.400 -0.275 0.000 2.057 60 K HA -0.157 4.086 4.320 -0.127 0.000 0.206 60 K C 2.107 178.553 176.600 -0.256 0.000 1.050 60 K CA 1.198 57.356 56.287 -0.214 0.000 0.935 60 K CB -0.007 32.397 32.500 -0.161 0.000 0.715 60 K HN 0.232 nan 8.250 nan 0.000 0.439 61 K N 0.535 120.725 120.400 -0.349 0.000 2.103 61 K HA -0.134 4.110 4.320 -0.127 0.000 0.207 61 K C 2.218 178.723 176.600 -0.159 0.000 1.048 61 K CA 1.319 57.324 56.287 -0.471 0.000 0.930 61 K CB -0.175 31.903 32.500 -0.704 0.000 0.716 61 K HN 0.125 nan 8.250 nan 0.000 0.444 62 A N 1.140 123.863 122.820 -0.162 0.000 1.902 62 A HA -0.127 4.117 4.320 -0.127 0.000 0.217 62 A C 2.415 179.884 177.584 -0.191 0.000 1.181 62 A CA 1.395 53.360 52.037 -0.120 0.000 0.623 62 A CB -0.696 18.207 19.000 -0.161 0.000 0.818 62 A HN 0.072 nan 8.150 nan 0.000 0.443 63 V N 0.074 119.826 119.914 -0.271 0.000 2.261 63 V HA -0.276 3.768 4.120 -0.127 0.000 0.246 63 V C 2.596 178.260 176.094 -0.717 0.000 1.047 63 V CA 2.110 64.153 62.300 -0.428 0.000 1.015 63 V CB -0.729 30.892 31.823 -0.337 0.000 0.642 63 V HN 0.590 nan 8.190 nan 0.000 0.446 64 L N -0.899 120.073 121.223 -0.418 0.000 2.079 64 L HA -0.224 4.040 4.340 -0.127 0.000 0.210 64 L C 2.356 179.148 176.870 -0.130 0.000 1.081 64 L CA 1.492 56.183 54.840 -0.250 0.000 0.752 64 L CB -0.495 41.670 42.059 0.175 0.000 0.896 64 L HN 0.310 nan 8.230 nan 0.000 0.433 65 L N -0.653 120.548 121.223 -0.036 0.000 2.141 65 L HA -0.174 4.089 4.340 -0.127 0.000 0.209 65 L C 2.832 179.682 176.870 -0.035 0.000 1.094 65 L CA 1.305 56.163 54.840 0.030 0.000 0.763 65 L CB -0.498 41.615 42.059 0.090 0.000 0.908 65 L HN 0.394 nan 8.230 nan 0.000 0.437 66 S N -0.275 115.328 115.700 -0.161 0.000 2.399 66 S HA -0.174 4.220 4.470 -0.127 0.000 0.231 66 S C 1.855 176.494 174.600 0.065 0.000 1.022 66 S CA 0.894 59.037 58.200 -0.095 0.000 0.983 66 S CB -0.630 62.474 63.200 -0.160 0.000 0.803 66 S HN 0.247 nan 8.310 nan 0.000 0.480 67 F N 2.387 122.352 119.950 0.025 0.000 2.146 67 F HA 0.186 4.635 4.527 -0.129 0.000 0.298 67 F C 2.739 178.545 175.800 0.010 0.000 1.096 67 F CA 0.337 58.345 58.000 0.014 0.000 1.275 67 F CB -0.794 38.219 39.000 0.022 0.000 1.008 67 F HN 0.189 nan 8.300 nan 0.000 0.480 68 R N 0.579 121.196 120.500 0.194 0.000 2.115 68 R HA -0.023 4.241 4.340 -0.127 0.000 0.226 68 R C 2.071 178.413 176.300 0.070 0.000 1.100 68 R CA 1.623 57.787 56.100 0.107 0.000 0.980 68 R CB -0.673 29.668 30.300 0.068 0.000 0.875 68 R HN 0.441 nan 8.270 nan 0.000 0.445 69 I N -1.823 118.785 120.570 0.063 0.000 3.603 69 I HA 0.128 4.222 4.170 -0.127 0.000 0.297 69 I C -0.028 176.116 176.117 0.044 0.000 1.269 69 I CA 0.018 61.345 61.300 0.045 0.000 1.361 69 I CB 0.044 38.065 38.000 0.035 0.000 1.063 69 I HN -0.165 nan 8.210 nan 0.000 0.448 70 N N 1.965 120.701 118.700 0.060 0.000 2.466 70 N HA 0.301 4.965 4.740 -0.127 0.000 0.294 70 N C -1.070 174.456 175.510 0.027 0.000 1.129 70 N CA -0.348 52.729 53.050 0.046 0.000 0.931 70 N CB 1.579 40.100 38.487 0.056 0.000 1.193 70 N HN 0.107 nan 8.380 nan 0.000 0.500 71 D N 0.099 120.501 120.400 0.003 0.000 2.228 71 D HA 0.280 4.844 4.640 -0.127 0.000 0.247 71 D C -0.241 176.003 176.300 -0.093 0.000 0.995 71 D CA -0.377 53.608 54.000 -0.026 0.000 0.903 71 D CB 1.089 41.887 40.800 -0.005 0.000 1.205 71 D HN 0.230 nan 8.370 nan 0.000 0.459 72 N N 1.042 119.625 118.700 -0.195 0.000 2.492 72 N HA 0.357 5.020 4.740 -0.127 0.000 0.260 72 N C 0.047 175.287 175.510 -0.449 0.000 1.215 72 N CA 0.302 53.068 53.050 -0.472 0.000 0.923 72 N CB 0.870 38.785 38.487 -0.954 0.000 1.092 72 N HN 0.417 nan 8.380 nan 0.000 0.448 73 K N 0.344 120.511 120.400 -0.389 0.000 2.477 73 K HA 0.446 4.689 4.320 -0.127 0.000 0.255 73 K C -0.519 176.126 176.600 0.076 0.000 0.952 73 K CA -0.749 55.492 56.287 -0.077 0.000 0.826 73 K CB 0.776 33.275 32.500 -0.003 0.000 1.331 73 K HN 0.314 nan 8.250 nan 0.000 0.437 74 V N 3.305 123.390 119.914 0.285 0.000 2.572 74 V HA 0.362 4.406 4.120 -0.127 0.000 0.291 74 V C 0.259 176.468 176.094 0.192 0.000 1.039 74 V CA 0.096 62.580 62.300 0.307 0.000 1.055 74 V CB 0.503 32.447 31.823 0.202 0.000 0.969 74 V HN 0.880 nan 8.190 nan 0.000 0.482 75 M N 4.250 123.982 119.600 0.221 0.000 2.253 75 M HA 0.449 4.853 4.480 -0.127 0.000 0.314 75 M C -0.949 175.486 176.300 0.225 0.000 1.019 75 M CA -0.581 54.854 55.300 0.226 0.000 0.932 75 M CB 1.733 34.488 32.600 0.258 0.000 1.606 75 M HN 0.454 nan 8.290 nan 0.000 0.430 76 D N 3.258 123.755 120.400 0.161 0.000 2.336 76 D HA 0.286 4.850 4.640 -0.127 0.000 0.249 76 D C 0.347 176.744 176.300 0.162 0.000 1.213 76 D CA 0.316 54.380 54.000 0.106 0.000 0.870 76 D CB 1.523 42.368 40.800 0.075 0.000 1.076 76 D HN 0.811 nan 8.370 nan 0.000 0.483 77 G N 0.765 109.627 108.800 0.104 0.000 2.525 77 G HA2 0.401 4.284 3.960 -0.127 0.000 0.287 77 G HA3 0.401 4.284 3.960 -0.127 0.000 0.287 77 G C 0.819 175.772 174.900 0.089 0.000 1.350 77 G CA -0.014 45.221 45.100 0.226 0.000 1.039 77 G HN 0.432 nan 8.290 nan 0.000 0.513 78 A N -0.954 121.919 122.820 0.089 0.000 1.871 78 A HA 0.111 4.355 4.320 -0.127 0.000 0.211 78 A C 2.070 179.663 177.584 0.014 0.000 1.207 78 A CA 1.652 53.720 52.037 0.051 0.000 0.620 78 A CB -0.308 18.727 19.000 0.058 0.000 0.860 78 A HN 0.635 nan 8.150 nan 0.000 0.450 79 E N -0.516 119.689 120.200 0.009 0.000 2.318 79 E HA 0.019 4.293 4.350 -0.127 0.000 0.193 79 E C 0.724 177.288 176.600 -0.060 0.000 0.998 79 E CA 1.293 57.685 56.400 -0.013 0.000 0.859 79 E CB -0.265 29.439 29.700 0.006 0.000 0.812 79 E HN 0.336 nan 8.360 nan 0.000 0.492 80 T N -0.700 113.783 114.554 -0.118 0.000 2.742 80 T HA 0.639 4.913 4.350 -0.127 0.000 0.282 80 T C -1.272 173.184 174.700 -0.406 0.000 1.025 80 T CA -0.723 61.231 62.100 -0.244 0.000 1.020 80 T CB 1.746 70.456 68.868 -0.264 0.000 1.317 80 T HN -0.007 nan 8.240 nan 0.000 0.538 81 R N -0.001 120.186 120.500 -0.522 0.000 2.795 81 R HA 0.642 4.906 4.340 -0.127 0.000 0.275 81 R C -1.520 174.413 176.300 -0.612 0.000 0.981 81 R CA -0.653 55.155 56.100 -0.487 0.000 0.917 81 R CB 1.780 31.972 30.300 -0.179 0.000 1.202 81 R HN 0.564 nan 8.270 nan 0.000 0.469 82 Y N -0.051 120.297 120.300 0.080 0.000 2.630 82 Y HA 0.497 4.973 4.550 -0.124 0.000 0.337 82 Y C -0.940 175.076 175.900 0.194 0.000 1.051 82 Y CA -1.021 57.141 58.100 0.103 0.000 1.121 82 Y CB 1.400 39.903 38.460 0.072 0.000 1.299 82 Y HN 0.452 nan 8.280 nan 0.000 0.498 83 Y N 1.404 121.812 120.300 0.180 0.000 2.294 83 Y HA 0.473 4.947 4.550 -0.127 0.000 0.329 83 Y C -1.746 174.197 175.900 0.071 0.000 1.135 83 Y CA -1.106 57.050 58.100 0.094 0.000 1.213 83 Y CB 0.970 39.460 38.460 0.051 0.000 1.141 83 Y HN 0.774 nan 8.280 nan 0.000 0.446 84 D N 2.175 122.467 120.400 -0.179 0.000 2.615 84 D HA 0.361 4.925 4.640 -0.127 0.000 0.267 84 D C -0.369 175.814 176.300 -0.195 0.000 1.236 84 D CA -0.506 53.384 54.000 -0.184 0.000 0.839 84 D CB 1.583 42.346 40.800 -0.062 0.000 1.380 84 D HN 0.482 nan 8.370 nan 0.000 0.433 85 K N -0.151 120.163 120.400 -0.144 0.000 2.358 85 K HA 0.327 4.571 4.320 -0.127 0.000 0.200 85 K C -0.445 176.151 176.600 -0.007 0.000 1.030 85 K CA -0.178 56.060 56.287 -0.082 0.000 1.097 85 K CB 0.699 33.164 32.500 -0.059 0.000 0.862 85 K HN 0.048 nan 8.250 nan 0.000 0.534 86 V N 3.990 123.901 119.914 -0.004 0.000 2.357 86 V HA 0.299 4.343 4.120 -0.127 0.000 0.284 86 V C -2.310 173.787 176.094 0.005 0.000 1.018 86 V CA -2.081 60.240 62.300 0.036 0.000 0.841 86 V CB 1.034 32.902 31.823 0.075 0.000 0.991 86 V HN 0.147 nan 8.190 nan 0.000 0.437 87 P HA 0.267 nan 4.420 nan 0.000 0.272 87 P C -0.457 176.815 177.300 -0.047 0.000 1.240 87 P CA -0.462 62.630 63.100 -0.013 0.000 0.791 87 P CB 0.458 32.154 31.700 -0.006 0.000 0.978 88 M N 1.241 120.809 119.600 -0.053 0.000 2.211 88 M HA 0.145 4.549 4.480 -0.127 0.000 0.356 88 M C 1.572 177.764 176.300 -0.181 0.000 1.216 88 M CA -0.011 55.226 55.300 -0.106 0.000 1.134 88 M CB 0.621 33.193 32.600 -0.047 0.000 1.564 88 M HN 0.499 nan 8.290 nan 0.000 0.463 89 K N 2.443 122.613 120.400 -0.383 0.000 2.057 89 K HA -0.096 4.148 4.320 -0.127 0.000 0.207 89 K C 0.661 176.892 176.600 -0.615 0.000 1.049 89 K CA 1.718 57.658 56.287 -0.579 0.000 0.931 89 K CB 0.141 32.040 32.500 -1.001 0.000 0.714 89 K HN 0.502 nan 8.250 nan 0.000 0.440 90 F N 0.253 120.050 119.950 -0.256 0.000 2.660 90 F HA 0.314 4.763 4.527 -0.130 0.000 0.302 90 F C 1.681 177.462 175.800 -0.032 0.000 1.103 90 F CA -0.070 57.701 58.000 -0.383 0.000 1.340 90 F CB -0.248 38.533 39.000 -0.364 0.000 1.048 90 F HN 0.027 nan 8.300 nan 0.000 0.551 91 A N 0.019 122.913 122.820 0.123 0.000 1.940 91 A HA -0.177 4.067 4.320 -0.127 0.000 0.219 91 A C 1.716 179.407 177.584 0.177 0.000 1.176 91 A CA 2.054 54.177 52.037 0.143 0.000 0.631 91 A CB -0.402 18.649 19.000 0.086 0.000 0.814 91 A HN 0.239 nan 8.150 nan 0.000 0.446 92 D N -2.264 118.263 120.400 0.212 0.000 2.395 92 D HA 0.169 4.733 4.640 -0.127 0.000 0.213 92 D C -0.608 175.809 176.300 0.195 0.000 1.110 92 D CA -0.191 53.913 54.000 0.172 0.000 0.835 92 D CB -0.069 40.796 40.800 0.108 0.000 0.965 92 D HN 0.377 nan 8.370 nan 0.000 0.505 93 Y N 2.467 122.764 120.300 -0.006 0.000 2.497 93 Y HA 0.133 4.609 4.550 -0.124 0.000 0.334 93 Y C 1.108 176.980 175.900 -0.047 0.000 1.199 93 Y CA -0.553 57.453 58.100 -0.158 0.000 1.425 93 Y CB 0.487 38.615 38.460 -0.554 0.000 1.291 93 Y HN -0.029 nan 8.280 nan 0.000 0.562 94 D N -0.065 120.341 120.400 0.010 0.000 2.525 94 D HA 0.171 4.735 4.640 -0.127 0.000 0.249 94 D C 0.699 177.101 176.300 0.170 0.000 1.072 94 D CA -0.741 53.318 54.000 0.099 0.000 1.067 94 D CB 0.496 41.316 40.800 0.033 0.000 1.282 94 D HN 0.562 nan 8.370 nan 0.000 0.587 95 E N -0.150 120.152 120.200 0.171 0.000 2.085 95 E HA -0.228 4.046 4.350 -0.127 0.000 0.194 95 E C 1.929 178.588 176.600 0.099 0.000 0.994 95 E CA 1.538 58.042 56.400 0.174 0.000 0.801 95 E CB -0.313 29.436 29.700 0.082 0.000 0.743 95 E HN 0.509 nan 8.360 nan 0.000 0.453 96 A N 1.335 124.169 122.820 0.023 0.000 1.873 96 A HA -0.283 3.961 4.320 -0.127 0.000 0.218 96 A C 2.235 179.775 177.584 -0.073 0.000 1.193 96 A CA 1.969 53.990 52.037 -0.026 0.000 0.629 96 A CB -0.717 18.257 19.000 -0.043 0.000 0.826 96 A HN 0.268 nan 8.150 nan 0.000 0.447 97 R N -1.944 118.464 120.500 -0.153 0.000 2.073 97 R HA -0.133 4.131 4.340 -0.127 0.000 0.234 97 R C 1.918 178.059 176.300 -0.266 0.000 1.134 97 R CA 1.840 57.746 56.100 -0.324 0.000 0.952 97 R CB -0.427 29.460 30.300 -0.688 0.000 0.850 97 R HN 0.473 nan 8.270 nan 0.000 0.433 98 F N 1.111 120.987 119.950 -0.124 0.000 2.095 98 F HA -0.239 4.213 4.527 -0.127 0.000 0.298 98 F C 2.577 178.214 175.800 -0.273 0.000 1.104 98 F CA 1.653 59.534 58.000 -0.197 0.000 1.232 98 F CB -0.587 38.327 39.000 -0.143 0.000 0.987 98 F HN 0.141 nan 8.300 nan 0.000 0.475 99 Q N -0.167 119.652 119.800 0.032 0.000 2.096 99 Q HA -0.253 4.011 4.340 -0.127 0.000 0.204 99 Q C 2.351 178.307 176.000 -0.073 0.000 0.982 99 Q CA 1.815 57.597 55.803 -0.035 0.000 0.850 99 Q CB -0.208 28.518 28.738 -0.020 0.000 0.901 99 Q HN 0.329 nan 8.270 nan 0.000 0.422 100 K N 0.705 121.055 120.400 -0.083 0.000 2.057 100 K HA -0.187 4.057 4.320 -0.127 0.000 0.207 100 K C 1.603 178.153 176.600 -0.084 0.000 1.049 100 K CA 1.483 57.725 56.287 -0.076 0.000 0.931 100 K CB 0.095 32.547 32.500 -0.080 0.000 0.714 100 K HN 0.217 nan 8.250 nan 0.000 0.440 101 E N -0.915 119.191 120.200 -0.155 0.000 2.268 101 E HA -0.078 4.196 4.350 -0.127 0.000 0.195 101 E C 0.979 177.463 176.600 -0.193 0.000 0.995 101 E CA 0.647 56.952 56.400 -0.159 0.000 0.836 101 E CB -0.016 29.642 29.700 -0.070 0.000 0.763 101 E HN 0.633 nan 8.360 nan 0.000 0.491 102 G N 1.158 109.801 108.800 -0.262 0.000 2.148 102 G HA2 -0.286 3.598 3.960 -0.127 0.000 0.254 102 G HA3 -0.286 3.598 3.960 -0.127 0.000 0.254 102 G C 0.035 174.887 174.900 -0.079 0.000 0.981 102 G CA 0.695 45.715 45.100 -0.133 0.000 0.670 102 G HN 0.303 nan 8.290 nan 0.000 0.528 103 F N -1.581 118.379 119.950 0.017 0.000 2.661 103 F HA 0.926 5.372 4.527 -0.134 0.000 0.347 103 F C 0.253 176.015 175.800 -0.063 0.000 1.086 103 F CA -2.269 55.711 58.000 -0.033 0.000 1.016 103 F CB 0.961 39.928 39.000 -0.055 0.000 1.368 103 F HN -0.005 nan 8.300 nan 0.000 0.505 104 R N 0.504 121.119 120.500 0.191 0.000 2.562 104 R HA 0.697 4.961 4.340 -0.127 0.000 0.298 104 R C -1.783 174.526 176.300 0.015 0.000 0.961 104 R CA -1.063 55.043 56.100 0.011 0.000 0.881 104 R CB 2.439 32.711 30.300 -0.046 0.000 1.159 104 R HN 0.603 nan 8.270 nan 0.000 0.450 105 V N 3.808 123.646 119.914 -0.127 0.000 2.305 105 V HA 0.177 4.221 4.120 -0.127 0.000 0.275 105 V C 0.025 176.028 176.094 -0.152 0.000 1.020 105 V CA -0.848 61.366 62.300 -0.142 0.000 0.811 105 V CB 1.461 33.139 31.823 -0.243 0.000 1.031 105 V HN 0.457 nan 8.190 nan 0.000 0.439 106 V N 7.299 127.148 119.914 -0.109 0.000 2.470 106 V HA 0.225 4.269 4.120 -0.127 0.000 0.276 106 V C -1.897 174.148 176.094 -0.081 0.000 1.040 106 V CA -1.623 60.614 62.300 -0.105 0.000 1.008 106 V CB 0.902 32.661 31.823 -0.107 0.000 0.990 106 V HN 0.635 nan 8.190 nan 0.000 0.477 107 P HA 0.174 nan 4.420 nan 0.000 0.267 107 P C -2.323 174.963 177.300 -0.023 0.000 1.205 107 P CA -1.167 61.917 63.100 -0.027 0.000 0.765 107 P CB 0.041 31.729 31.700 -0.020 0.000 0.828 108 P HA 0.239 nan 4.420 nan 0.000 0.250 108 P C -0.149 177.200 177.300 0.083 0.000 1.808 108 P CA -0.491 62.650 63.100 0.068 0.000 1.117 108 P CB -0.020 31.760 31.700 0.133 0.000 1.602 109 A N 0.557 123.400 122.820 0.038 0.000 2.531 109 A HA 0.379 4.623 4.320 -0.127 0.000 0.236 109 A C 0.303 177.955 177.584 0.113 0.000 1.062 109 A CA 0.893 52.967 52.037 0.062 0.000 0.760 109 A CB -0.246 18.759 19.000 0.010 0.000 0.995 109 A HN 0.246 nan 8.150 nan 0.000 0.501 110 T N 1.277 115.911 114.554 0.133 0.000 2.893 110 T HA 0.582 4.856 4.350 -0.127 0.000 0.293 110 T C -0.875 173.768 174.700 -0.095 0.000 1.027 110 T CA -0.397 61.765 62.100 0.103 0.000 0.988 110 T CB 1.594 70.580 68.868 0.198 0.000 1.043 110 T HN 0.624 nan 8.240 nan 0.000 0.461 111 V N 2.561 122.363 119.914 -0.186 0.000 2.686 111 V HA 0.498 4.542 4.120 -0.127 0.000 0.306 111 V C -0.098 175.751 176.094 -0.409 0.000 1.065 111 V CA -1.073 60.991 62.300 -0.393 0.000 0.894 111 V CB 2.150 33.722 31.823 -0.418 0.000 1.004 111 V HN 0.716 nan 8.190 nan 0.000 0.424 112 R N 2.134 122.399 120.500 -0.391 0.000 2.441 112 R HA 0.300 4.564 4.340 -0.127 0.000 0.284 112 R C 0.237 176.395 176.300 -0.237 0.000 1.070 112 R CA -0.355 55.597 56.100 -0.246 0.000 1.047 112 R CB 0.920 31.121 30.300 -0.164 0.000 1.016 112 R HN 0.790 nan 8.270 nan 0.000 0.477 113 Q N 0.973 120.664 119.800 -0.181 0.000 2.349 113 Q HA 0.035 4.299 4.340 -0.127 0.000 0.287 113 Q C 0.407 176.350 176.000 -0.096 0.000 1.044 113 Q CA 1.362 57.075 55.803 -0.150 0.000 0.918 113 Q CB 0.517 29.203 28.738 -0.088 0.000 1.242 113 Q HN 0.909 nan 8.270 nan 0.000 0.405 114 G N 1.582 110.333 108.800 -0.081 0.000 2.148 114 G HA2 -0.127 3.757 3.960 -0.127 0.000 0.203 114 G HA3 -0.127 3.757 3.960 -0.127 0.000 0.203 114 G C -0.358 174.516 174.900 -0.043 0.000 0.993 114 G CA -0.132 44.938 45.100 -0.050 0.000 0.661 114 G HN 0.936 nan 8.290 nan 0.000 0.518 115 A N -0.310 122.464 122.820 -0.076 0.000 2.355 115 A HA 0.795 5.039 4.320 -0.127 0.000 0.317 115 A C -0.844 176.715 177.584 -0.042 0.000 1.094 115 A CA -0.710 51.288 52.037 -0.066 0.000 0.764 115 A CB 1.440 20.351 19.000 -0.149 0.000 1.230 115 A HN 1.359 nan 8.150 nan 0.000 0.448 116 F N 4.184 124.030 119.950 -0.173 0.000 2.410 116 F HA 0.631 5.089 4.527 -0.115 0.000 0.349 116 F C -0.765 174.825 175.800 -0.350 0.000 1.117 116 F CA -1.158 56.689 58.000 -0.255 0.000 1.104 116 F CB 0.729 39.528 39.000 -0.337 0.000 1.122 116 F HN 0.329 nan 8.300 nan 0.000 0.483 117 I N 6.458 126.360 120.570 -1.114 0.000 2.362 117 I HA 0.418 4.512 4.170 -0.127 0.000 0.289 117 I C 0.327 175.659 176.117 -1.308 0.000 0.994 117 I CA -0.794 59.835 61.300 -1.118 0.000 1.158 117 I CB 0.595 37.895 38.000 -1.168 0.000 1.315 117 I HN 0.729 nan 8.210 nan 0.000 0.451 118 A N 7.284 129.499 122.820 -1.008 0.000 2.287 118 A HA 0.583 4.827 4.320 -0.127 0.000 0.273 118 A C 0.623 178.188 177.584 -0.032 0.000 1.091 118 A CA -0.624 51.116 52.037 -0.495 0.000 0.817 118 A CB 0.494 19.390 19.000 -0.174 0.000 1.069 118 A HN 0.815 nan 8.150 nan 0.000 0.492 119 R N 0.507 121.075 120.500 0.114 0.000 2.756 119 R HA 0.106 4.370 4.340 -0.127 0.000 0.264 119 R C -0.077 176.286 176.300 0.104 0.000 1.026 119 R CA 0.910 57.104 56.100 0.157 0.000 1.121 119 R CB -0.341 30.027 30.300 0.113 0.000 0.999 119 R HN 0.882 nan 8.270 nan 0.000 0.449 120 N N -1.087 117.671 118.700 0.098 0.000 2.828 120 N HA -0.184 4.480 4.740 -0.127 0.000 0.248 120 N C -1.060 174.477 175.510 0.045 0.000 1.044 120 N CA 1.272 54.356 53.050 0.057 0.000 0.851 120 N CB -0.753 37.759 38.487 0.041 0.000 1.136 120 N HN 0.734 nan 8.380 nan 0.000 0.572 121 T N 0.671 115.267 114.554 0.070 0.000 2.909 121 T HA 0.499 4.773 4.350 -0.127 0.000 0.286 121 T C 0.145 174.854 174.700 0.015 0.000 1.002 121 T CA -0.304 61.799 62.100 0.004 0.000 1.074 121 T CB 2.161 70.983 68.868 -0.076 0.000 0.984 121 T HN -0.069 nan 8.240 nan 0.000 0.495 122 V N 4.772 124.662 119.914 -0.040 0.000 2.378 122 V HA 0.385 4.429 4.120 -0.127 0.000 0.288 122 V C -0.294 175.755 176.094 -0.074 0.000 1.016 122 V CA -0.728 61.544 62.300 -0.047 0.000 0.840 122 V CB 1.214 32.998 31.823 -0.066 0.000 0.994 122 V HN 0.688 nan 8.190 nan 0.000 0.431 123 L N 5.970 127.153 121.223 -0.067 0.000 2.272 123 L HA 0.447 4.711 4.340 -0.127 0.000 0.284 123 L C 0.311 177.130 176.870 -0.085 0.000 1.045 123 L CA -0.184 54.608 54.840 -0.079 0.000 0.842 123 L CB 0.933 42.949 42.059 -0.073 0.000 1.224 123 L HN 0.499 nan 8.230 nan 0.000 0.430 124 M N 3.508 123.047 119.600 -0.101 0.000 2.036 124 M HA 0.289 4.693 4.480 -0.127 0.000 0.276 124 M C -2.088 174.114 176.300 -0.163 0.000 1.262 124 M CA -2.250 52.967 55.300 -0.138 0.000 1.097 124 M CB -0.409 32.097 32.600 -0.157 0.000 1.386 124 M HN 0.113 nan 8.290 nan 0.000 0.482 125 P HA 0.029 nan 4.420 nan 0.000 0.258 125 P C -0.775 176.401 177.300 -0.206 0.000 1.187 125 P CA 0.439 63.369 63.100 -0.283 0.000 0.767 125 P CB 0.136 31.494 31.700 -0.570 0.000 0.770 126 S N 2.661 118.369 115.700 0.013 0.000 2.669 126 S HA 0.537 4.931 4.470 -0.127 0.000 0.266 126 S C -2.002 172.732 174.600 0.224 0.000 1.149 126 S CA -0.786 57.492 58.200 0.130 0.000 0.842 126 S CB 0.856 64.080 63.200 0.041 0.000 1.160 126 S HN 0.237 nan 8.310 nan 0.000 0.487 127 Y N 0.291 120.622 120.300 0.053 0.000 2.425 127 Y HA 0.721 5.192 4.550 -0.131 0.000 0.344 127 Y C -1.319 174.580 175.900 -0.002 0.000 0.969 127 Y CA -0.877 57.238 58.100 0.026 0.000 1.052 127 Y CB 1.957 40.437 38.460 0.035 0.000 1.215 127 Y HN 0.741 nan 8.280 nan 0.000 0.451 128 V N 6.362 125.928 119.914 -0.581 0.000 2.444 128 V HA 0.346 4.390 4.120 -0.127 0.000 0.294 128 V C -0.314 175.404 176.094 -0.627 0.000 1.022 128 V CA -0.976 61.072 62.300 -0.420 0.000 0.850 128 V CB 1.357 33.010 31.823 -0.285 0.000 0.992 128 V HN 0.783 nan 8.190 nan 0.000 0.426 129 N N 2.386 120.878 118.700 -0.347 0.000 2.447 129 N HA 0.429 5.093 4.740 -0.127 0.000 0.271 129 N C -0.181 175.261 175.510 -0.113 0.000 1.226 129 N CA -0.656 52.265 53.050 -0.216 0.000 0.980 129 N CB 1.461 39.968 38.487 0.035 0.000 1.206 129 N HN 0.728 nan 8.380 nan 0.000 0.558 130 I N 0.203 120.756 120.570 -0.028 0.000 2.775 130 I HA 0.070 4.164 4.170 -0.127 0.000 0.290 130 I C 1.301 177.421 176.117 0.005 0.000 1.203 130 I CA 1.357 62.658 61.300 0.002 0.000 1.433 130 I CB -0.019 38.033 38.000 0.087 0.000 1.354 130 I HN 0.845 nan 8.210 nan 0.000 0.579 131 G N 4.533 113.325 108.800 -0.014 0.000 2.184 131 G HA2 -0.251 3.633 3.960 -0.127 0.000 0.264 131 G HA3 -0.251 3.633 3.960 -0.127 0.000 0.264 131 G C 0.348 175.267 174.900 0.032 0.000 0.975 131 G CA 0.145 45.242 45.100 -0.006 0.000 0.642 131 G HN 1.202 nan 8.290 nan 0.000 0.536 132 A N -0.609 122.226 122.820 0.024 0.000 2.332 132 A HA 0.680 4.924 4.320 -0.127 0.000 0.258 132 A C -0.431 177.241 177.584 0.148 0.000 1.087 132 A CA 0.089 52.158 52.037 0.053 0.000 0.802 132 A CB 0.730 19.725 19.000 -0.008 0.000 1.042 132 A HN 1.444 nan 8.150 nan 0.000 0.489 133 Y N 1.147 121.473 120.300 0.043 0.000 2.329 133 Y HA 0.505 4.979 4.550 -0.126 0.000 0.328 133 Y C -1.097 174.859 175.900 0.094 0.000 0.992 133 Y CA -0.768 57.420 58.100 0.146 0.000 1.151 133 Y CB 1.796 40.359 38.460 0.171 0.000 1.150 133 Y HN 0.397 nan 8.280 nan 0.000 0.450 134 V N 6.447 126.340 119.914 -0.035 0.000 2.326 134 V HA 0.242 4.286 4.120 -0.127 0.000 0.281 134 V C -0.147 175.884 176.094 -0.105 0.000 1.015 134 V CA -0.817 61.453 62.300 -0.050 0.000 0.823 134 V CB 1.055 32.778 31.823 -0.167 0.000 1.009 134 V HN 0.728 nan 8.190 nan 0.000 0.436 135 D N 2.738 123.224 120.400 0.143 0.000 2.377 135 D HA 0.149 4.713 4.640 -0.127 0.000 0.245 135 D C 0.544 176.891 176.300 0.078 0.000 1.196 135 D CA -0.250 53.869 54.000 0.198 0.000 0.962 135 D CB 0.897 41.916 40.800 0.365 0.000 1.127 135 D HN 0.576 nan 8.370 nan 0.000 0.471 136 E N -0.528 119.739 120.200 0.112 0.000 2.534 136 E HA 0.121 4.395 4.350 -0.127 0.000 0.264 136 E C 0.741 177.374 176.600 0.056 0.000 0.981 136 E CA 0.865 57.313 56.400 0.079 0.000 0.948 136 E CB 0.173 29.939 29.700 0.109 0.000 0.934 136 E HN 0.684 nan 8.360 nan 0.000 0.459 137 G N 3.319 112.140 108.800 0.035 0.000 2.233 137 G HA2 -0.306 3.578 3.960 -0.127 0.000 0.270 137 G HA3 -0.306 3.578 3.960 -0.127 0.000 0.270 137 G C 0.369 175.268 174.900 -0.001 0.000 1.011 137 G CA 0.748 45.859 45.100 0.019 0.000 0.762 137 G HN 0.494 nan 8.290 nan 0.000 0.511 138 T N 0.176 114.723 114.554 -0.011 0.000 2.910 138 T HA 0.560 4.834 4.350 -0.127 0.000 0.293 138 T C 0.321 174.972 174.700 -0.081 0.000 1.015 138 T CA 0.455 62.537 62.100 -0.030 0.000 1.094 138 T CB 1.250 70.110 68.868 -0.014 0.000 0.968 138 T HN 0.529 nan 8.240 nan 0.000 0.521 139 M N 4.311 123.831 119.600 -0.132 0.000 2.181 139 M HA 0.534 4.938 4.480 -0.127 0.000 0.323 139 M C -1.685 174.529 176.300 -0.143 0.000 1.004 139 M CA -0.631 54.542 55.300 -0.212 0.000 0.941 139 M CB 1.063 33.388 32.600 -0.458 0.000 1.579 139 M HN 0.248 nan 8.290 nan 0.000 0.427 140 V N 5.475 125.330 119.914 -0.098 0.000 2.313 140 V HA 0.377 4.421 4.120 -0.127 0.000 0.278 140 V C -0.174 175.892 176.094 -0.046 0.000 1.017 140 V CA -0.753 61.518 62.300 -0.049 0.000 0.823 140 V CB 0.657 32.446 31.823 -0.056 0.000 1.010 140 V HN 0.815 nan 8.190 nan 0.000 0.443 141 D N 2.300 122.702 120.400 0.003 0.000 2.380 141 D HA 0.176 4.740 4.640 -0.127 0.000 0.254 141 D C 0.686 176.933 176.300 -0.088 0.000 1.288 141 D CA 0.011 54.002 54.000 -0.014 0.000 1.008 141 D CB 0.506 41.345 40.800 0.066 0.000 1.099 141 D HN 0.469 nan 8.370 nan 0.000 0.537 142 T N 0.372 114.825 114.554 -0.168 0.000 2.829 142 T HA 0.022 4.296 4.350 -0.127 0.000 0.293 142 T C 0.207 174.741 174.700 -0.277 0.000 0.970 142 T CA 0.246 62.105 62.100 -0.402 0.000 1.168 142 T CB -0.445 68.087 68.868 -0.560 0.000 0.911 142 T HN 0.505 nan 8.240 nan 0.000 0.535 143 W N -0.324 120.992 121.300 0.026 0.000 3.382 143 W HA -0.188 4.426 4.660 -0.078 0.000 0.323 143 W C 0.594 177.129 176.519 0.027 0.000 1.237 143 W CA -0.272 57.089 57.345 0.025 0.000 0.652 143 W CB -2.268 27.203 29.460 0.017 0.000 2.310 143 W HN 0.896 nan 8.180 nan 0.000 1.304 144 A N 0.362 123.279 122.820 0.162 0.000 2.271 144 A HA 0.894 5.138 4.320 -0.127 0.000 0.288 144 A C 0.439 178.104 177.584 0.136 0.000 1.094 144 A CA 0.297 52.403 52.037 0.114 0.000 0.828 144 A CB 0.687 19.716 19.000 0.049 0.000 1.091 144 A HN 0.104 nan 8.150 nan 0.000 0.493 145 T N 0.461 115.081 114.554 0.110 0.000 2.881 145 T HA 0.501 4.775 4.350 -0.127 0.000 0.290 145 T C -0.996 173.751 174.700 0.077 0.000 1.000 145 T CA -0.352 61.827 62.100 0.133 0.000 0.978 145 T CB 1.422 70.373 68.868 0.139 0.000 0.997 145 T HN 0.437 nan 8.240 nan 0.000 0.443 146 V N 3.082 123.030 119.914 0.057 0.000 2.313 146 V HA 0.601 4.645 4.120 -0.127 0.000 0.278 146 V C 1.036 177.145 176.094 0.025 0.000 1.017 146 V CA -0.601 61.708 62.300 0.014 0.000 0.823 146 V CB 1.055 32.861 31.823 -0.028 0.000 1.010 146 V HN 1.077 nan 8.190 nan 0.000 0.443 147 G N 3.271 112.094 108.800 0.039 0.000 2.653 147 G HA2 0.280 4.164 3.960 -0.127 0.000 0.265 147 G HA3 0.280 4.164 3.960 -0.127 0.000 0.265 147 G C 0.253 175.172 174.900 0.032 0.000 1.237 147 G CA -0.374 44.758 45.100 0.053 0.000 0.946 147 G HN 0.619 nan 8.290 nan 0.000 0.522 148 S N -1.452 114.277 115.700 0.049 0.000 2.546 148 S HA 0.128 4.522 4.470 -0.127 0.000 0.290 148 S C 1.047 175.660 174.600 0.021 0.000 1.290 148 S CA 0.476 58.703 58.200 0.045 0.000 1.069 148 S CB 0.022 63.269 63.200 0.078 0.000 0.846 148 S HN 1.053 nan 8.310 nan 0.000 0.495 149 C N 1.064 120.371 119.300 0.013 0.000 4.570 149 C HA -0.211 4.173 4.460 -0.127 0.000 0.280 149 C C 1.205 176.191 174.990 -0.007 0.000 1.622 149 C CA 0.038 59.057 59.018 0.002 0.000 1.837 149 C CB -2.729 25.002 27.740 -0.014 0.000 1.869 149 C HN 1.077 nan 8.230 nan 0.000 0.686 150 A N 0.613 123.429 122.820 -0.007 0.000 2.445 150 A HA 0.457 4.701 4.320 -0.127 0.000 0.242 150 A C 0.342 177.918 177.584 -0.014 0.000 1.075 150 A CA 0.645 52.663 52.037 -0.031 0.000 0.777 150 A CB 0.247 19.232 19.000 -0.025 0.000 1.013 150 A HN 0.540 nan 8.150 nan 0.000 0.493 151 Q N 1.565 121.317 119.800 -0.080 0.000 2.348 151 Q HA 0.433 4.697 4.340 -0.127 0.000 0.265 151 Q C -1.011 174.963 176.000 -0.044 0.000 0.998 151 Q CA -0.312 55.457 55.803 -0.056 0.000 0.831 151 Q CB 1.674 30.277 28.738 -0.226 0.000 1.251 151 Q HN 0.579 nan 8.270 nan 0.000 0.456 152 I N 1.792 122.410 120.570 0.080 0.000 2.362 152 I HA 0.374 4.468 4.170 -0.127 0.000 0.289 152 I C 1.002 177.203 176.117 0.140 0.000 0.994 152 I CA -0.437 60.902 61.300 0.065 0.000 1.158 152 I CB 1.041 39.067 38.000 0.044 0.000 1.315 152 I HN 0.535 nan 8.210 nan 0.000 0.451 153 G N 6.174 115.043 108.800 0.115 0.000 2.570 153 G HA2 0.210 4.094 3.960 -0.127 0.000 0.276 153 G HA3 0.210 4.094 3.960 -0.127 0.000 0.276 153 G C 0.058 175.044 174.900 0.144 0.000 1.346 153 G CA -0.563 44.634 45.100 0.163 0.000 1.034 153 G HN 0.565 nan 8.290 nan 0.000 0.512 154 K N 0.582 121.068 120.400 0.142 0.000 2.154 154 K HA 0.128 4.372 4.320 -0.127 0.000 0.264 154 K C -0.032 176.622 176.600 0.088 0.000 1.008 154 K CA -0.331 56.024 56.287 0.115 0.000 0.937 154 K CB 0.512 33.080 32.500 0.114 0.000 1.002 154 K HN 0.526 nan 8.250 nan 0.000 0.469 155 N N -0.624 118.118 118.700 0.069 0.000 2.721 155 N HA -0.174 4.490 4.740 -0.127 0.000 0.249 155 N C -0.775 174.781 175.510 0.077 0.000 1.072 155 N CA 0.473 53.560 53.050 0.062 0.000 0.710 155 N CB -1.502 37.023 38.487 0.065 0.000 0.993 155 N HN 0.170 nan 8.380 nan 0.000 0.547 156 V N 0.114 120.068 119.914 0.067 0.000 2.644 156 V HA 0.200 4.244 4.120 -0.127 0.000 0.295 156 V C 0.580 176.731 176.094 0.094 0.000 1.053 156 V CA -0.500 61.849 62.300 0.082 0.000 0.987 156 V CB 1.698 33.555 31.823 0.058 0.000 1.006 156 V HN 0.325 nan 8.190 nan 0.000 0.472 157 H N 4.691 123.769 119.070 0.013 0.000 2.551 157 H HA 0.542 5.072 4.556 -0.044 0.000 0.321 157 H C -0.934 174.283 175.328 -0.184 0.000 1.028 157 H CA -0.886 55.145 56.048 -0.029 0.000 1.215 157 H CB 0.992 30.818 29.762 0.105 0.000 1.414 157 H HN 0.495 nan 8.280 nan 0.000 0.480 158 L N 5.088 126.455 121.223 0.240 0.000 2.272 158 L HA 0.265 4.528 4.340 -0.127 0.000 0.284 158 L C 0.338 177.244 176.870 0.060 0.000 1.045 158 L CA -0.496 54.361 54.840 0.030 0.000 0.842 158 L CB 1.199 43.258 42.059 -0.002 0.000 1.224 158 L HN 0.629 nan 8.230 nan 0.000 0.430 159 S N 1.394 116.963 115.700 -0.218 0.000 2.612 159 S HA 0.191 4.585 4.470 -0.127 0.000 0.253 159 S C 0.775 175.344 174.600 -0.052 0.000 1.346 159 S CA -0.293 57.793 58.200 -0.190 0.000 0.976 159 S CB 0.656 63.654 63.200 -0.337 0.000 0.949 159 S HN 0.732 nan 8.310 nan 0.000 0.584 160 G N -0.712 108.078 108.800 -0.016 0.000 2.380 160 G HA2 0.405 4.289 3.960 -0.127 0.000 0.242 160 G HA3 0.405 4.289 3.960 -0.127 0.000 0.242 160 G C 1.075 176.006 174.900 0.051 0.000 1.298 160 G CA -0.056 45.058 45.100 0.022 0.000 0.878 160 G HN 1.503 nan 8.290 nan 0.000 0.542 161 G N 0.145 109.011 108.800 0.110 0.000 2.166 161 G HA2 -0.219 3.665 3.960 -0.127 0.000 0.260 161 G HA3 -0.219 3.665 3.960 -0.127 0.000 0.260 161 G C 0.430 175.379 174.900 0.081 0.000 0.986 161 G CA 0.348 45.530 45.100 0.137 0.000 0.683 161 G HN 1.143 nan 8.290 nan 0.000 0.527 162 V N 0.459 120.398 119.914 0.041 0.000 2.614 162 V HA 0.612 4.656 4.120 -0.127 0.000 0.291 162 V C 1.119 177.235 176.094 0.036 0.000 1.049 162 V CA 0.542 62.848 62.300 0.010 0.000 1.038 162 V CB 1.589 33.385 31.823 -0.045 0.000 0.980 162 V HN 0.773 nan 8.190 nan 0.000 0.481 163 G N 4.953 113.775 108.800 0.038 0.000 2.470 163 G HA2 0.642 4.526 3.960 -0.127 0.000 0.320 163 G HA3 0.642 4.526 3.960 -0.127 0.000 0.320 163 G C -0.956 173.962 174.900 0.030 0.000 1.245 163 G CA -0.467 44.661 45.100 0.048 0.000 0.935 163 G HN 0.436 nan 8.290 nan 0.000 0.476 164 I N 2.705 123.291 120.570 0.027 0.000 2.359 164 I HA 0.277 4.371 4.170 -0.127 0.000 0.284 164 I C 1.126 177.254 176.117 0.019 0.000 1.018 164 I CA -0.950 60.356 61.300 0.011 0.000 1.173 164 I CB 0.708 38.704 38.000 -0.006 0.000 1.326 164 I HN 0.531 nan 8.210 nan 0.000 0.462 165 G N 4.846 113.657 108.800 0.018 0.000 2.305 165 G HA2 0.331 4.215 3.960 -0.127 0.000 0.243 165 G HA3 0.331 4.215 3.960 -0.127 0.000 0.243 165 G C 0.530 175.439 174.900 0.015 0.000 1.288 165 G CA -0.208 44.904 45.100 0.021 0.000 0.901 165 G HN 0.754 nan 8.290 nan 0.000 0.516 166 G N -0.649 108.167 108.800 0.027 0.000 2.507 166 G HA2 0.469 4.353 3.960 -0.127 0.000 0.271 166 G HA3 0.469 4.353 3.960 -0.127 0.000 0.271 166 G C -0.598 174.317 174.900 0.024 0.000 1.189 166 G CA -0.368 44.748 45.100 0.028 0.000 0.859 166 G HN 0.904 nan 8.290 nan 0.000 0.542 167 V N 2.895 122.821 119.914 0.019 0.000 2.538 167 V HA 0.192 4.236 4.120 -0.127 0.000 0.265 167 V C 0.773 176.879 176.094 0.021 0.000 0.977 167 V CA -0.366 61.944 62.300 0.017 0.000 0.852 167 V CB 0.734 32.557 31.823 0.000 0.000 1.058 167 V HN 0.743 nan 8.190 nan 0.000 0.462 168 L N 1.597 122.846 121.223 0.043 0.000 2.116 168 L HA 0.294 4.558 4.340 -0.127 0.000 0.200 168 L C 0.934 177.828 176.870 0.040 0.000 1.084 168 L CA 1.223 56.093 54.840 0.049 0.000 0.766 168 L CB 0.468 42.590 42.059 0.104 0.000 0.930 168 L HN 0.564 nan 8.230 nan 0.000 0.453 169 E N -0.499 119.735 120.200 0.057 0.000 2.221 169 E HA 0.296 4.570 4.350 -0.127 0.000 0.268 169 E C -2.266 174.359 176.600 0.041 0.000 0.933 169 E CA -2.024 54.409 56.400 0.055 0.000 0.809 169 E CB 0.951 30.697 29.700 0.077 0.000 1.190 169 E HN 0.014 nan 8.360 nan 0.000 0.406 170 P HA -0.010 nan 4.420 nan 0.000 0.267 170 P C 0.441 177.756 177.300 0.026 0.000 1.200 170 P CA 0.140 63.262 63.100 0.037 0.000 0.772 170 P CB 0.670 32.388 31.700 0.030 0.000 0.855 171 L N 0.686 121.925 121.223 0.026 0.000 2.079 171 L HA -0.216 4.048 4.340 -0.127 0.000 0.210 171 L C 2.558 179.422 176.870 -0.011 0.000 1.081 171 L CA 1.615 56.451 54.840 -0.006 0.000 0.752 171 L CB -0.490 41.554 42.059 -0.026 0.000 0.896 171 L HN 0.561 nan 8.230 nan 0.000 0.433 172 Q N 0.444 120.247 119.800 0.005 0.000 2.297 172 Q HA -0.007 4.257 4.340 -0.127 0.000 0.204 172 Q C 0.888 176.890 176.000 0.003 0.000 0.962 172 Q CA 0.453 56.259 55.803 0.005 0.000 0.879 172 Q CB 0.192 28.938 28.738 0.014 0.000 0.947 172 Q HN 0.456 nan 8.270 nan 0.000 0.462 173 A N 2.950 125.773 122.820 0.004 0.000 2.488 173 A HA 0.077 4.321 4.320 -0.127 0.000 0.249 173 A C 0.005 177.584 177.584 -0.008 0.000 1.083 173 A CA -0.321 51.718 52.037 0.003 0.000 0.768 173 A CB -0.059 18.945 19.000 0.008 0.000 1.017 173 A HN 0.618 nan 8.150 nan 0.000 0.496 174 N N 2.920 121.615 118.700 -0.009 0.000 2.467 174 N HA 0.338 5.002 4.740 -0.127 0.000 0.262 174 N C -2.909 172.576 175.510 -0.042 0.000 1.234 174 N CA -1.124 51.912 53.050 -0.023 0.000 0.952 174 N CB 0.338 38.818 38.487 -0.012 0.000 1.158 174 N HN 0.277 nan 8.380 nan 0.000 0.463 175 P HA 0.148 nan 4.420 nan 0.000 0.279 175 P C -0.345 176.886 177.300 -0.115 0.000 1.282 175 P CA -0.240 62.815 63.100 -0.075 0.000 0.788 175 P CB 0.096 31.749 31.700 -0.077 0.000 1.139 176 T N 1.227 115.721 114.554 -0.099 0.000 2.851 176 T HA 0.335 4.609 4.350 -0.127 0.000 0.298 176 T C 0.228 174.810 174.700 -0.197 0.000 0.977 176 T CA 0.124 62.154 62.100 -0.116 0.000 1.126 176 T CB -0.298 68.530 68.868 -0.065 0.000 0.916 176 T HN 0.129 nan 8.240 nan 0.000 0.529 177 I N 4.256 124.660 120.570 -0.277 0.000 2.465 177 I HA 0.406 4.500 4.170 -0.127 0.000 0.291 177 I C -0.561 175.390 176.117 -0.276 0.000 1.014 177 I CA -0.916 60.131 61.300 -0.422 0.000 1.093 177 I CB 1.807 39.316 38.000 -0.818 0.000 1.267 177 I HN 0.434 nan 8.210 nan 0.000 0.431 178 I N 5.174 125.626 120.570 -0.197 0.000 2.382 178 I HA 0.348 4.442 4.170 -0.127 0.000 0.285 178 I C 0.637 176.726 176.117 -0.047 0.000 1.007 178 I CA -0.484 60.760 61.300 -0.094 0.000 1.142 178 I CB 1.144 39.114 38.000 -0.050 0.000 1.289 178 I HN 0.583 nan 8.210 nan 0.000 0.453 179 E N 3.445 123.644 120.200 -0.001 0.000 2.397 179 E HA 0.079 4.352 4.350 -0.127 0.000 0.254 179 E C -0.551 176.109 176.600 0.100 0.000 1.231 179 E CA -0.638 55.822 56.400 0.099 0.000 0.954 179 E CB 0.834 30.628 29.700 0.157 0.000 1.024 179 E HN 0.387 nan 8.360 nan 0.000 0.481 180 D N 1.681 122.159 120.400 0.130 0.000 2.478 180 D HA -0.075 4.489 4.640 -0.127 0.000 0.234 180 D C 0.154 176.509 176.300 0.092 0.000 1.154 180 D CA 0.579 54.645 54.000 0.110 0.000 0.874 180 D CB 0.116 40.981 40.800 0.108 0.000 1.198 180 D HN 0.369 nan 8.370 nan 0.000 0.455 181 N N -0.666 118.088 118.700 0.091 0.000 2.693 181 N HA -0.215 4.449 4.740 -0.127 0.000 0.249 181 N C -0.568 175.006 175.510 0.107 0.000 1.119 181 N CA 0.453 53.559 53.050 0.093 0.000 0.717 181 N CB -1.843 36.691 38.487 0.077 0.000 1.071 181 N HN 0.268 nan 8.380 nan 0.000 0.555 182 C N 0.384 119.747 119.300 0.104 0.000 2.398 182 C HA 0.619 5.003 4.460 -0.127 0.000 0.364 182 C C 0.786 175.877 174.990 0.168 0.000 1.219 182 C CA -0.737 58.348 59.018 0.112 0.000 2.312 182 C CB 0.245 28.022 27.740 0.062 0.000 2.428 182 C HN 0.378 nan 8.230 nan 0.000 0.564 183 F N 3.947 123.910 119.950 0.022 0.000 2.449 183 F HA 0.689 5.135 4.527 -0.135 0.000 0.342 183 F C -0.719 175.067 175.800 -0.024 0.000 1.127 183 F CA -0.761 57.245 58.000 0.010 0.000 0.975 183 F CB 0.487 39.481 39.000 -0.009 0.000 1.146 183 F HN 0.309 nan 8.300 nan 0.000 0.444 184 I N 5.882 125.978 120.570 -0.789 0.000 2.382 184 I HA 0.340 4.434 4.170 -0.127 0.000 0.286 184 I C 0.708 176.281 176.117 -0.907 0.000 1.002 184 I CA -0.575 60.377 61.300 -0.582 0.000 1.135 184 I CB 0.752 38.572 38.000 -0.300 0.000 1.288 184 I HN 0.734 nan 8.210 nan 0.000 0.448 185 G N 4.269 112.746 108.800 -0.538 0.000 2.527 185 G HA2 0.420 4.304 3.960 -0.127 0.000 0.248 185 G HA3 0.420 4.304 3.960 -0.127 0.000 0.248 185 G C 0.324 175.104 174.900 -0.200 0.000 1.231 185 G CA -0.346 44.586 45.100 -0.280 0.000 0.838 185 G HN 0.847 nan 8.290 nan 0.000 0.570 186 A N 1.899 124.648 122.820 -0.118 0.000 2.587 186 A HA 0.341 4.585 4.320 -0.127 0.000 0.235 186 A C 1.336 178.894 177.584 -0.043 0.000 1.044 186 A CA 0.459 52.459 52.037 -0.062 0.000 0.754 186 A CB -0.030 18.965 19.000 -0.008 0.000 0.968 186 A HN 1.224 nan 8.150 nan 0.000 0.509 187 R N 0.164 120.654 120.500 -0.018 0.000 3.776 187 R HA -0.127 4.137 4.340 -0.127 0.000 0.312 187 R C -0.134 176.130 176.300 -0.061 0.000 1.181 187 R CA 1.029 57.135 56.100 0.011 0.000 0.836 187 R CB -2.964 27.370 30.300 0.057 0.000 1.324 187 R HN 0.668 nan 8.270 nan 0.000 0.501 188 S N 0.551 116.183 115.700 -0.113 0.000 2.654 188 S HA 0.519 4.913 4.470 -0.127 0.000 0.283 188 S C -0.016 174.541 174.600 -0.071 0.000 1.180 188 S CA -0.764 57.315 58.200 -0.202 0.000 1.021 188 S CB 2.715 65.792 63.200 -0.206 0.000 1.018 188 S HN 0.266 nan 8.310 nan 0.000 0.532 189 E N 0.696 120.876 120.200 -0.034 0.000 2.256 189 E HA 0.578 4.852 4.350 -0.127 0.000 0.268 189 E C -1.913 174.719 176.600 0.053 0.000 0.877 189 E CA -0.608 55.838 56.400 0.077 0.000 0.757 189 E CB 1.420 31.259 29.700 0.232 0.000 1.183 189 E HN 0.286 nan 8.360 nan 0.000 0.418 190 V N 5.375 125.308 119.914 0.032 0.000 2.409 190 V HA 0.591 4.635 4.120 -0.127 0.000 0.290 190 V C -0.312 175.796 176.094 0.023 0.000 1.017 190 V CA -0.645 61.668 62.300 0.022 0.000 0.841 190 V CB 1.034 32.852 31.823 -0.009 0.000 1.003 190 V HN 0.616 nan 8.190 nan 0.000 0.426 191 V N 0.862 120.798 119.914 0.036 0.000 3.156 191 V HA 0.748 4.792 4.120 -0.127 0.000 0.311 191 V C 0.082 176.190 176.094 0.025 0.000 1.208 191 V CA -1.021 61.296 62.300 0.028 0.000 1.063 191 V CB 1.768 33.613 31.823 0.038 0.000 1.098 191 V HN 0.833 nan 8.190 nan 0.000 0.452 192 E N 0.678 120.889 120.200 0.019 0.000 2.476 192 E HA -0.161 4.113 4.350 -0.127 0.000 0.251 192 E C 1.030 177.635 176.600 0.009 0.000 1.130 192 E CA 0.858 57.269 56.400 0.018 0.000 0.736 192 E CB -1.706 28.012 29.700 0.030 0.000 1.298 192 E HN 2.173 nan 8.360 nan 0.000 0.400 193 G N -1.593 107.200 108.800 -0.012 0.000 2.159 193 G HA2 -0.348 3.536 3.960 -0.127 0.000 0.256 193 G HA3 -0.348 3.536 3.960 -0.127 0.000 0.256 193 G C 0.469 175.352 174.900 -0.028 0.000 0.977 193 G CA 0.006 45.089 45.100 -0.028 0.000 0.652 193 G HN 0.412 nan 8.290 nan 0.000 0.531 194 V N 1.231 121.137 119.914 -0.013 0.000 2.843 194 V HA 0.364 4.408 4.120 -0.127 0.000 0.305 194 V C 1.084 177.148 176.094 -0.051 0.000 1.065 194 V CA 0.403 62.701 62.300 -0.004 0.000 1.116 194 V CB 1.334 33.168 31.823 0.018 0.000 0.968 194 V HN 0.313 nan 8.190 nan 0.000 0.487 195 I N 4.254 124.797 120.570 -0.045 0.000 2.406 195 I HA 0.355 4.449 4.170 -0.127 0.000 0.290 195 I C -0.581 175.505 176.117 -0.051 0.000 0.999 195 I CA -0.631 60.614 61.300 -0.092 0.000 1.124 195 I CB 1.917 39.866 38.000 -0.086 0.000 1.289 195 I HN 0.242 nan 8.210 nan 0.000 0.441 196 V N 6.348 126.224 119.914 -0.064 0.000 2.333 196 V HA 0.213 4.256 4.120 -0.127 0.000 0.274 196 V C 0.267 176.358 176.094 -0.005 0.000 1.028 196 V CA -0.658 61.624 62.300 -0.029 0.000 0.851 196 V CB 1.004 32.811 31.823 -0.028 0.000 1.000 196 V HN 0.703 nan 8.190 nan 0.000 0.456 197 E N 2.941 123.149 120.200 0.013 0.000 2.398 197 E HA 0.119 4.393 4.350 -0.127 0.000 0.263 197 E C 0.403 177.032 176.600 0.049 0.000 1.046 197 E CA -0.180 56.248 56.400 0.047 0.000 0.908 197 E CB 0.856 30.582 29.700 0.043 0.000 0.963 197 E HN 0.743 nan 8.360 nan 0.000 0.431 198 E N 0.990 121.235 120.200 0.076 0.000 2.760 198 E HA -0.190 4.084 4.350 -0.127 0.000 0.268 198 E C 0.591 177.224 176.600 0.054 0.000 0.935 198 E CA 0.950 57.395 56.400 0.074 0.000 0.960 198 E CB 0.033 29.783 29.700 0.084 0.000 0.931 198 E HN 0.753 nan 8.360 nan 0.000 0.483 199 G N 3.093 111.928 108.800 0.059 0.000 2.155 199 G HA2 -0.285 3.599 3.960 -0.127 0.000 0.257 199 G HA3 -0.285 3.599 3.960 -0.127 0.000 0.257 199 G C 0.069 174.998 174.900 0.049 0.000 0.983 199 G CA 0.385 45.517 45.100 0.052 0.000 0.676 199 G HN 0.535 nan 8.290 nan 0.000 0.528 200 S N -1.059 114.671 115.700 0.051 0.000 2.601 200 S HA 0.588 4.982 4.470 -0.127 0.000 0.271 200 S C 0.282 174.934 174.600 0.088 0.000 1.305 200 S CA -0.296 57.932 58.200 0.046 0.000 1.022 200 S CB 2.314 65.530 63.200 0.026 0.000 0.940 200 S HN 0.693 nan 8.310 nan 0.000 0.525 201 V N 4.167 124.133 119.914 0.087 0.000 2.376 201 V HA 0.375 4.418 4.120 -0.127 0.000 0.287 201 V C -0.590 175.588 176.094 0.140 0.000 1.015 201 V CA -0.550 61.847 62.300 0.161 0.000 0.834 201 V CB 1.001 32.874 31.823 0.085 0.000 1.001 201 V HN 0.698 nan 8.190 nan 0.000 0.428 202 I N 4.185 124.854 120.570 0.165 0.000 2.354 202 I HA 0.423 4.517 4.170 -0.127 0.000 0.292 202 I C 0.958 177.143 176.117 0.114 0.000 0.989 202 I CA 0.100 61.445 61.300 0.074 0.000 1.188 202 I CB 1.865 39.860 38.000 -0.007 0.000 1.342 202 I HN 0.721 nan 8.210 nan 0.000 0.457 203 S N 7.152 122.900 115.700 0.079 0.000 2.598 203 S HA 0.495 4.889 4.470 -0.127 0.000 0.267 203 S C 0.257 174.870 174.600 0.022 0.000 1.189 203 S CA -0.683 57.574 58.200 0.096 0.000 1.010 203 S CB 0.706 63.944 63.200 0.065 0.000 1.084 203 S HN 0.521 nan 8.310 nan 0.000 0.541 204 M N 0.693 120.305 119.600 0.021 0.000 2.242 204 M HA 0.408 4.812 4.480 -0.127 0.000 0.344 204 M C 1.307 177.565 176.300 -0.071 0.000 1.140 204 M CA 0.775 56.060 55.300 -0.025 0.000 1.160 204 M CB 0.212 32.819 32.600 0.011 0.000 1.491 204 M HN 1.141 nan 8.290 nan 0.000 0.459 205 G N 1.867 110.572 108.800 -0.160 0.000 2.246 205 G HA2 -0.161 3.723 3.960 -0.127 0.000 0.273 205 G HA3 -0.161 3.723 3.960 -0.127 0.000 0.273 205 G C -0.452 174.136 174.900 -0.520 0.000 1.055 205 G CA -0.285 44.635 45.100 -0.300 0.000 0.851 205 G HN 0.580 nan 8.290 nan 0.000 0.500 206 V N 0.481 120.082 119.914 -0.523 0.000 2.398 206 V HA 0.601 4.644 4.120 -0.127 0.000 0.286 206 V C -0.252 175.534 176.094 -0.514 0.000 1.026 206 V CA -0.839 61.283 62.300 -0.297 0.000 0.868 206 V CB 1.102 32.866 31.823 -0.098 0.000 0.982 206 V HN 0.274 nan 8.190 nan 0.000 0.443 207 Y N 5.381 125.793 120.300 0.187 0.000 2.345 207 Y HA 0.679 5.153 4.550 -0.125 0.000 0.331 207 Y C -0.203 175.771 175.900 0.124 0.000 0.959 207 Y CA -0.812 57.321 58.100 0.054 0.000 1.204 207 Y CB 1.231 39.610 38.460 -0.135 0.000 1.135 207 Y HN 0.415 nan 8.280 nan 0.000 0.477 208 L N 3.892 125.223 121.223 0.180 0.000 2.319 208 L HA 0.878 5.142 4.340 -0.127 0.000 0.281 208 L C 0.412 177.354 176.870 0.119 0.000 1.005 208 L CA -0.478 54.450 54.840 0.146 0.000 0.828 208 L CB 1.640 43.751 42.059 0.087 0.000 1.227 208 L HN 0.814 nan 8.230 nan 0.000 0.415 209 G N 0.619 109.497 108.800 0.130 0.000 2.818 209 G HA2 0.298 4.181 3.960 -0.127 0.000 0.286 209 G HA3 0.298 4.181 3.960 -0.127 0.000 0.286 209 G C -0.006 174.967 174.900 0.122 0.000 1.364 209 G CA -0.253 44.909 45.100 0.103 0.000 0.938 209 G HN 0.378 nan 8.290 nan 0.000 0.490 210 Q N -0.201 119.661 119.800 0.103 0.000 2.234 210 Q HA -0.116 4.147 4.340 -0.127 0.000 0.206 210 Q C 2.374 178.480 176.000 0.176 0.000 0.980 210 Q CA 1.791 57.665 55.803 0.119 0.000 0.869 210 Q CB -0.095 28.685 28.738 0.069 0.000 0.912 210 Q HN 0.581 nan 8.270 nan 0.000 0.436 211 S N -1.357 114.446 115.700 0.171 0.000 2.557 211 S HA 0.134 4.528 4.470 -0.127 0.000 0.223 211 S C 0.489 175.275 174.600 0.310 0.000 0.969 211 S CA -0.490 57.840 58.200 0.216 0.000 0.927 211 S CB 0.220 63.492 63.200 0.120 0.000 0.806 211 S HN -0.020 nan 8.310 nan 0.000 0.489 212 T N 3.749 118.468 114.554 0.276 0.000 2.779 212 T HA 0.266 4.540 4.350 -0.127 0.000 0.296 212 T C 0.144 174.918 174.700 0.123 0.000 0.938 212 T CA -0.292 61.949 62.100 0.235 0.000 1.119 212 T CB 0.399 69.402 68.868 0.225 0.000 0.891 212 T HN 0.324 nan 8.240 nan 0.000 0.526 213 R N 2.834 123.363 120.500 0.048 0.000 2.401 213 R HA 0.279 4.543 4.340 -0.127 0.000 0.299 213 R C -0.242 175.969 176.300 -0.148 0.000 1.064 213 R CA -0.008 55.953 56.100 -0.233 0.000 1.000 213 R CB 0.193 30.442 30.300 -0.085 0.000 0.973 213 R HN 0.589 nan 8.270 nan 0.000 0.438 214 I N 4.189 124.640 120.570 -0.198 0.000 2.371 214 I HA 0.104 4.198 4.170 -0.127 0.000 0.282 214 I C -0.782 175.369 176.117 0.057 0.000 1.031 214 I CA -0.697 60.586 61.300 -0.030 0.000 1.180 214 I CB 0.663 38.663 38.000 0.000 0.000 1.336 214 I HN 0.487 nan 8.210 nan 0.000 0.467 215 Y N 6.050 126.307 120.300 -0.072 0.000 2.383 215 Y HA 0.206 4.680 4.550 -0.128 0.000 0.344 215 Y C 0.304 176.201 175.900 -0.004 0.000 0.986 215 Y CA -0.628 57.443 58.100 -0.049 0.000 1.175 215 Y CB 0.569 38.986 38.460 -0.072 0.000 1.152 215 Y HN 0.453 nan 8.280 nan 0.000 0.511 216 D N 6.490 126.630 120.400 -0.434 0.000 2.402 216 D HA 0.044 4.608 4.640 -0.127 0.000 0.235 216 D C 1.171 177.027 176.300 -0.740 0.000 1.226 216 D CA -0.146 53.626 54.000 -0.379 0.000 0.918 216 D CB 0.534 41.251 40.800 -0.138 0.000 1.043 216 D HN 0.853 nan 8.370 nan 0.000 0.506 217 R N 2.792 122.957 120.500 -0.559 0.000 2.193 217 R HA -0.124 4.140 4.340 -0.127 0.000 0.229 217 R C 1.527 177.682 176.300 -0.242 0.000 1.110 217 R CA 1.048 56.894 56.100 -0.423 0.000 0.988 217 R CB -0.041 30.212 30.300 -0.078 0.000 0.871 217 R HN 0.373 nan 8.270 nan 0.000 0.458 218 E N 0.697 120.783 120.200 -0.190 0.000 2.028 218 E HA -0.142 4.132 4.350 -0.127 0.000 0.191 218 E C 1.417 177.956 176.600 -0.101 0.000 0.988 218 E CA 1.901 58.236 56.400 -0.109 0.000 0.799 218 E CB 0.171 29.826 29.700 -0.076 0.000 0.755 218 E HN 0.592 nan 8.360 nan 0.000 0.447 219 T N -4.087 110.391 114.554 -0.128 0.000 3.022 219 T HA 0.265 4.539 4.350 -0.127 0.000 0.250 219 T C 1.346 175.977 174.700 -0.114 0.000 1.060 219 T CA 0.587 62.631 62.100 -0.093 0.000 1.013 219 T CB 0.863 69.692 68.868 -0.065 0.000 0.982 219 T HN 0.305 nan 8.240 nan 0.000 0.508 220 G N 1.520 110.182 108.800 -0.231 0.000 2.148 220 G HA2 -0.236 3.647 3.960 -0.127 0.000 0.254 220 G HA3 -0.236 3.647 3.960 -0.127 0.000 0.254 220 G C -0.264 174.576 174.900 -0.100 0.000 0.981 220 G CA 0.283 45.278 45.100 -0.176 0.000 0.670 220 G HN 0.709 nan 8.290 nan 0.000 0.528 221 E N -0.433 119.658 120.200 -0.182 0.000 2.312 221 E HA 0.706 4.980 4.350 -0.127 0.000 0.259 221 E C 0.507 177.003 176.600 -0.174 0.000 1.122 221 E CA -0.584 55.714 56.400 -0.169 0.000 0.922 221 E CB 1.231 30.755 29.700 -0.294 0.000 1.109 221 E HN 0.261 nan 8.360 nan 0.000 0.442 222 I N 2.016 122.469 120.570 -0.195 0.000 2.439 222 I HA 0.228 4.322 4.170 -0.127 0.000 0.285 222 I C -0.317 175.592 176.117 -0.348 0.000 1.021 222 I CA -0.598 60.591 61.300 -0.185 0.000 1.091 222 I CB 0.752 38.702 38.000 -0.084 0.000 1.242 222 I HN 0.429 nan 8.210 nan 0.000 0.439 223 H N 5.666 124.616 119.070 -0.200 0.000 2.496 223 H HA 0.517 4.997 4.556 -0.126 0.000 0.342 223 H C -1.351 173.775 175.328 -0.337 0.000 1.170 223 H CA -0.277 55.689 56.048 -0.136 0.000 1.274 223 H CB 2.150 31.877 29.762 -0.057 0.000 1.538 223 H HN 0.387 nan 8.280 nan 0.000 0.542 224 Y N -1.684 118.716 120.300 0.167 0.000 2.492 224 Y HA 0.317 4.791 4.550 -0.127 0.000 0.346 224 Y C 1.053 177.010 175.900 0.095 0.000 0.997 224 Y CA -0.097 58.070 58.100 0.111 0.000 1.025 224 Y CB 2.132 40.639 38.460 0.077 0.000 1.263 224 Y HN 0.965 nan 8.280 nan 0.000 0.454 225 G N 2.012 110.953 108.800 0.236 0.000 2.186 225 G HA2 -0.305 3.579 3.960 -0.127 0.000 0.266 225 G HA3 -0.305 3.579 3.960 -0.127 0.000 0.266 225 G C 0.062 175.017 174.900 0.092 0.000 0.982 225 G CA 0.833 46.018 45.100 0.142 0.000 0.670 225 G HN 0.710 nan 8.290 nan 0.000 0.533 226 R N -1.101 119.451 120.500 0.087 0.000 2.579 226 R HA 0.460 4.724 4.340 -0.127 0.000 0.260 226 R C -1.714 174.575 176.300 -0.018 0.000 1.103 226 R CA -0.625 55.498 56.100 0.038 0.000 0.942 226 R CB 1.279 31.610 30.300 0.052 0.000 1.251 226 R HN 0.256 nan 8.270 nan 0.000 0.450 227 V N 5.645 125.535 119.914 -0.039 0.000 2.333 227 V HA 0.374 4.417 4.120 -0.127 0.000 0.274 227 V C -2.028 174.013 176.094 -0.088 0.000 1.028 227 V CA -1.977 60.274 62.300 -0.082 0.000 0.851 227 V CB 1.354 33.150 31.823 -0.045 0.000 1.000 227 V HN 0.682 nan 8.190 nan 0.000 0.456 228 P HA 0.137 nan 4.420 nan 0.000 0.268 228 P C -0.008 177.253 177.300 -0.065 0.000 1.205 228 P CA 0.032 63.059 63.100 -0.123 0.000 0.771 228 P CB 0.561 32.139 31.700 -0.205 0.000 0.858 229 A N 3.037 125.843 122.820 -0.025 0.000 2.587 229 A HA 0.338 4.582 4.320 -0.127 0.000 0.233 229 A C 1.590 179.167 177.584 -0.012 0.000 1.049 229 A CA 0.878 52.913 52.037 -0.003 0.000 0.754 229 A CB -1.472 17.537 19.000 0.016 0.000 0.977 229 A HN 0.926 nan 8.150 nan 0.000 0.509 230 G N 1.688 110.488 108.800 -0.000 0.000 2.155 230 G HA2 -0.213 3.671 3.960 -0.127 0.000 0.257 230 G HA3 -0.213 3.671 3.960 -0.127 0.000 0.257 230 G C 0.429 175.321 174.900 -0.012 0.000 0.983 230 G CA 0.503 45.602 45.100 -0.002 0.000 0.676 230 G HN 1.304 nan 8.290 nan 0.000 0.528 231 S N -0.844 114.843 115.700 -0.022 0.000 2.580 231 S HA 0.528 4.922 4.470 -0.127 0.000 0.274 231 S C 0.392 174.985 174.600 -0.012 0.000 1.329 231 S CA -0.330 57.851 58.200 -0.032 0.000 1.036 231 S CB 2.308 65.475 63.200 -0.056 0.000 0.919 231 S HN 0.648 nan 8.310 nan 0.000 0.515 232 V N 3.846 123.751 119.914 -0.014 0.000 2.334 232 V HA 0.348 4.392 4.120 -0.127 0.000 0.281 232 V C -0.325 175.766 176.094 -0.005 0.000 1.016 232 V CA -0.543 61.755 62.300 -0.002 0.000 0.832 232 V CB 1.031 32.849 31.823 -0.009 0.000 0.999 232 V HN 0.672 nan 8.190 nan 0.000 0.439 233 V N 6.119 126.036 119.914 0.005 0.000 2.513 233 V HA 0.732 4.776 4.120 -0.127 0.000 0.299 233 V C -0.038 176.058 176.094 0.004 0.000 1.035 233 V CA -0.540 61.759 62.300 -0.001 0.000 0.889 233 V CB 1.924 33.745 31.823 -0.004 0.000 0.988 233 V HN 0.731 nan 8.190 nan 0.000 0.440 234 V N 1.356 121.267 119.914 -0.005 0.000 3.102 234 V HA 0.741 4.785 4.120 -0.127 0.000 0.312 234 V C -0.126 175.951 176.094 -0.029 0.000 1.135 234 V CA -0.577 61.719 62.300 -0.006 0.000 1.022 234 V CB 2.210 34.033 31.823 -0.000 0.000 1.056 234 V HN 0.680 nan 8.190 nan 0.000 0.436 235 S N 0.746 116.433 115.700 -0.021 0.000 2.565 235 S HA 0.821 5.215 4.470 -0.127 0.000 0.276 235 S C 0.286 174.823 174.600 -0.105 0.000 1.326 235 S CA 0.509 58.671 58.200 -0.065 0.000 1.045 235 S CB 0.762 64.016 63.200 0.090 0.000 0.918 235 S HN 1.577 nan 8.310 nan 0.000 0.505 236 G N 2.343 110.993 108.800 -0.251 0.000 2.706 236 G HA2 0.535 4.419 3.960 -0.127 0.000 0.307 236 G HA3 0.535 4.419 3.960 -0.127 0.000 0.307 236 G C -1.709 173.046 174.900 -0.241 0.000 1.307 236 G CA -0.744 44.254 45.100 -0.171 0.000 0.790 236 G HN 0.642 nan 8.290 nan 0.000 0.503 237 N N -1.149 117.461 118.700 -0.151 0.000 2.329 237 N HA 0.556 5.220 4.740 -0.127 0.000 0.282 237 N C -1.529 173.887 175.510 -0.156 0.000 1.198 237 N CA -0.670 52.304 53.050 -0.126 0.000 0.790 237 N CB 2.797 41.259 38.487 -0.041 0.000 1.579 237 N HN 0.230 nan 8.380 nan 0.000 0.475 238 L N 2.099 123.227 121.223 -0.158 0.000 2.346 238 L HA 0.587 4.851 4.340 -0.127 0.000 0.276 238 L C -2.304 174.461 176.870 -0.175 0.000 1.006 238 L CA -1.810 52.901 54.840 -0.214 0.000 0.817 238 L CB 2.078 43.980 42.059 -0.262 0.000 1.272 238 L HN 0.301 nan 8.230 nan 0.000 0.421 239 P HA 0.158 nan 4.420 nan 0.000 0.276 239 P C -0.680 176.449 177.300 -0.285 0.000 1.244 239 P CA -0.531 62.437 63.100 -0.219 0.000 0.801 239 P CB 1.029 32.626 31.700 -0.171 0.000 1.006 240 S N -0.473 114.950 115.700 -0.461 0.000 2.624 240 S HA 0.392 4.785 4.470 -0.127 0.000 0.263 240 S C 1.655 176.098 174.600 -0.261 0.000 1.287 240 S CA 0.101 57.997 58.200 -0.508 0.000 0.990 240 S CB 0.058 62.665 63.200 -0.987 0.000 0.950 240 S HN 0.509 nan 8.310 nan 0.000 0.561 241 K N 0.700 121.000 120.400 -0.167 0.000 2.103 241 K HA -0.139 4.105 4.320 -0.127 0.000 0.207 241 K C 1.327 177.879 176.600 -0.080 0.000 1.048 241 K CA 1.870 58.102 56.287 -0.093 0.000 0.930 241 K CB -1.379 31.092 32.500 -0.048 0.000 0.716 241 K HN 0.942 nan 8.250 nan 0.000 0.444 242 D N -1.942 118.410 120.400 -0.081 0.000 2.342 242 D HA 0.172 4.736 4.640 -0.127 0.000 0.221 242 D C 1.088 177.352 176.300 -0.061 0.000 1.101 242 D CA 0.601 54.573 54.000 -0.047 0.000 0.837 242 D CB -0.315 40.482 40.800 -0.005 0.000 0.938 242 D HN 0.554 nan 8.370 nan 0.000 0.508 243 G N 1.407 110.136 108.800 -0.118 0.000 2.200 243 G HA2 -0.413 3.471 3.960 -0.127 0.000 0.267 243 G HA3 -0.413 3.471 3.960 -0.127 0.000 0.267 243 G C 1.126 175.984 174.900 -0.069 0.000 0.993 243 G CA 1.077 46.109 45.100 -0.113 0.000 0.701 243 G HN 0.565 nan 8.290 nan 0.000 0.524 244 S N -1.267 114.414 115.700 -0.031 0.000 2.515 244 S HA 0.397 4.791 4.470 -0.127 0.000 0.231 244 S C 0.631 175.340 174.600 0.181 0.000 0.987 244 S CA 1.238 59.489 58.200 0.085 0.000 0.936 244 S CB -0.218 63.077 63.200 0.159 0.000 0.766 244 S HN 1.901 nan 8.310 nan 0.000 0.528 245 Y N -0.501 119.798 120.300 -0.003 0.000 2.750 245 Y HA 0.713 5.186 4.550 -0.127 0.000 0.335 245 Y C -1.106 174.792 175.900 -0.004 0.000 1.252 245 Y CA -1.096 57.004 58.100 -0.000 0.000 1.064 245 Y CB 0.665 39.127 38.460 0.004 0.000 1.321 245 Y HN 0.133 nan 8.280 nan 0.000 0.451 246 S N 1.314 117.059 115.700 0.075 0.000 2.564 246 S HA 0.836 5.230 4.470 -0.127 0.000 0.274 246 S C -1.878 172.815 174.600 0.155 0.000 1.124 246 S CA -0.877 57.310 58.200 -0.022 0.000 0.869 246 S CB 1.728 64.904 63.200 -0.041 0.000 1.105 246 S HN 0.892 nan 8.310 nan 0.000 0.472 247 L N 2.138 123.418 121.223 0.095 0.000 2.330 247 L HA 0.541 4.805 4.340 -0.127 0.000 0.271 247 L C -0.412 176.528 176.870 0.115 0.000 1.013 247 L CA -1.225 53.707 54.840 0.154 0.000 0.816 247 L CB 1.291 43.454 42.059 0.173 0.000 1.287 247 L HN 0.877 nan 8.230 nan 0.000 0.435 248 Y N 2.105 122.442 120.300 0.063 0.000 2.702 248 Y HA 0.203 4.676 4.550 -0.128 0.000 0.336 248 Y C 0.212 176.146 175.900 0.056 0.000 1.235 248 Y CA -0.030 58.109 58.100 0.065 0.000 1.492 248 Y CB 0.618 39.128 38.460 0.084 0.000 1.308 248 Y HN 0.767 nan 8.280 nan 0.000 0.589 249 C N 3.482 122.319 119.300 -0.772 0.000 3.306 249 C HA 0.899 5.283 4.460 -0.127 0.000 0.335 249 C C -0.877 173.720 174.990 -0.655 0.000 1.382 249 C CA -0.709 58.010 59.018 -0.498 0.000 1.254 249 C CB 0.679 28.299 27.740 -0.201 0.000 1.555 249 C HN 1.226 nan 8.230 nan 0.000 0.463 250 A N 1.013 123.679 122.820 -0.255 0.000 2.305 250 A HA 0.826 5.070 4.320 -0.127 0.000 0.322 250 A C -0.711 176.846 177.584 -0.044 0.000 1.187 250 A CA -0.469 51.487 52.037 -0.135 0.000 0.825 250 A CB 0.902 19.895 19.000 -0.011 0.000 1.164 250 A HN 1.624 nan 8.150 nan 0.000 0.498 251 V N 3.459 123.360 119.914 -0.022 0.000 2.540 251 V HA 0.322 4.366 4.120 -0.127 0.000 0.302 251 V C -0.234 175.865 176.094 0.009 0.000 1.035 251 V CA -0.292 62.035 62.300 0.044 0.000 0.873 251 V CB 1.690 33.558 31.823 0.075 0.000 0.992 251 V HN 0.765 nan 8.190 nan 0.000 0.428 252 I N 5.185 125.748 120.570 -0.013 0.000 2.308 252 I HA 0.117 4.211 4.170 -0.127 0.000 0.293 252 I C 1.083 177.175 176.117 -0.043 0.000 1.078 252 I CA -0.036 61.241 61.300 -0.039 0.000 1.292 252 I CB 1.359 39.322 38.000 -0.062 0.000 1.423 252 I HN 0.643 nan 8.210 nan 0.000 0.493 253 V N 1.973 121.871 119.914 -0.026 0.000 3.650 253 V HA 0.407 4.451 4.120 -0.127 0.000 0.271 253 V C 0.582 176.660 176.094 -0.026 0.000 1.281 253 V CA 0.644 62.931 62.300 -0.022 0.000 1.120 253 V CB -0.898 30.920 31.823 -0.009 0.000 0.856 253 V HN 0.723 nan 8.190 nan 0.000 0.443 254 K N 0.016 120.398 120.400 -0.029 0.000 2.653 254 K HA 0.695 4.939 4.320 -0.127 0.000 0.274 254 K C -1.198 175.385 176.600 -0.028 0.000 0.974 254 K CA -0.656 55.615 56.287 -0.027 0.000 0.868 254 K CB 0.797 33.284 32.500 -0.021 0.000 1.408 254 K HN 0.306 nan 8.250 nan 0.000 0.397 255 K N 1.517 121.901 120.400 -0.027 0.000 2.425 255 K HA 0.635 4.879 4.320 -0.127 0.000 0.259 255 K C -0.106 176.483 176.600 -0.018 0.000 0.978 255 K CA -0.736 55.536 56.287 -0.025 0.000 0.883 255 K CB 1.815 34.298 32.500 -0.029 0.000 1.110 255 K HN 0.439 nan 8.250 nan 0.000 0.436 256 V N 0.000 119.906 119.914 -0.014 0.000 2.409 256 V HA 0.000 4.044 4.120 -0.127 0.000 0.244 256 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 256 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 256 V HN 0.000 nan 8.190 nan 0.000 0.556