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 3f2h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLAPYILEL LTSVNXXXXT ADLLVPLLRE LAKGRPVSRT TLAGILDWPA DATA SEQUENCE ERVAAVLEQA TSTEYDKDGN IIGYGLTLRE TSYVFEIXXR RLYAWCALDT DATA SEQUENCE LIFPALIGRT ARVSSHCAAT GAPVSLTVSP SEIQAVEPAG MAVSLVLPQE DATA SEQUENCE AADVRQSFCS HVHFFASVPT AEDWASKHQG LEGLAIVSVH EAFGLGQEFN DATA SEQUENCE RHLLQTMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 K N 2.449 122.901 120.400 0.086 0.000 2.489 2 K HA 0.212 4.519 4.320 -0.022 0.000 0.278 2 K C 0.703 177.393 176.600 0.150 0.000 1.000 2 K CA 0.430 56.775 56.287 0.096 0.000 1.012 2 K CB 0.513 33.055 32.500 0.070 0.000 0.903 2 K HN 0.417 nan 8.250 nan 0.000 0.485 3 L N 3.850 125.174 121.223 0.167 0.000 2.700 3 L HA 0.175 4.502 4.340 -0.022 0.000 0.234 3 L C 1.560 178.571 176.870 0.235 0.000 1.156 3 L CA 0.112 55.120 54.840 0.280 0.000 0.946 3 L CB -0.218 41.965 42.059 0.207 0.000 1.216 3 L HN 0.834 nan 8.230 nan 0.000 0.493 4 A N 1.366 124.260 122.820 0.122 0.000 1.908 4 A HA -0.112 4.195 4.320 -0.022 0.000 0.218 4 A C -0.143 177.439 177.584 -0.002 0.000 1.181 4 A CA 1.528 53.599 52.037 0.057 0.000 0.627 4 A CB -1.378 17.639 19.000 0.029 0.000 0.818 4 A HN 0.276 nan 8.150 nan 0.000 0.445 5 P HA -0.161 nan 4.420 nan 0.000 0.215 5 P C 0.856 177.983 177.300 -0.287 0.000 1.153 5 P CA 1.264 64.221 63.100 -0.238 0.000 0.853 5 P CB -0.207 31.247 31.700 -0.410 0.000 0.788 6 Y N -1.039 119.284 120.300 0.038 0.000 2.200 6 Y HA -0.093 4.444 4.550 -0.022 0.000 0.290 6 Y C 2.358 178.272 175.900 0.024 0.000 1.137 6 Y CA 0.882 59.009 58.100 0.045 0.000 1.163 6 Y CB -1.358 37.146 38.460 0.074 0.000 0.988 6 Y HN -0.127 nan 8.280 nan 0.000 0.518 7 I N -0.777 119.896 120.570 0.172 0.000 2.226 7 I HA -0.271 3.886 4.170 -0.022 0.000 0.245 7 I C 2.306 178.467 176.117 0.074 0.000 1.100 7 I CA 0.955 62.344 61.300 0.148 0.000 1.374 7 I CB -0.399 37.679 38.000 0.130 0.000 1.057 7 I HN 0.210 nan 8.210 nan 0.000 0.413 8 L N 0.731 121.953 121.223 -0.001 0.000 1.994 8 L HA -0.178 4.149 4.340 -0.022 0.000 0.208 8 L C 2.427 179.281 176.870 -0.026 0.000 1.071 8 L CA 1.969 56.782 54.840 -0.045 0.000 0.745 8 L CB -0.831 41.188 42.059 -0.066 0.000 0.892 8 L HN 0.141 nan 8.230 nan 0.000 0.431 9 E N -0.374 119.804 120.200 -0.036 0.000 2.106 9 E HA -0.162 4.175 4.350 -0.022 0.000 0.192 9 E C 2.262 178.838 176.600 -0.040 0.000 0.984 9 E CA 0.847 57.222 56.400 -0.041 0.000 0.806 9 E CB -0.453 29.212 29.700 -0.058 0.000 0.750 9 E HN 0.321 nan 8.360 nan 0.000 0.458 10 L N 0.814 122.015 121.223 -0.036 0.000 1.994 10 L HA -0.144 4.182 4.340 -0.022 0.000 0.208 10 L C 2.476 179.440 176.870 0.157 0.000 1.071 10 L CA 1.372 56.178 54.840 -0.058 0.000 0.745 10 L CB -1.231 40.753 42.059 -0.125 0.000 0.892 10 L HN 0.123 nan 8.230 nan 0.000 0.431 11 L N -1.384 119.978 121.223 0.232 0.000 2.013 11 L HA -0.292 4.035 4.340 -0.022 0.000 0.212 11 L C 2.368 179.284 176.870 0.077 0.000 1.073 11 L CA 1.849 56.786 54.840 0.161 0.000 0.753 11 L CB -1.035 41.036 42.059 0.020 0.000 0.890 11 L HN 0.289 nan 8.230 nan 0.000 0.432 12 T N -0.976 113.599 114.554 0.034 0.000 2.684 12 T HA -0.198 4.139 4.350 -0.022 0.000 0.267 12 T C 2.163 176.880 174.700 0.029 0.000 1.036 12 T CA 1.705 63.815 62.100 0.017 0.000 1.148 12 T CB -0.168 68.698 68.868 -0.004 0.000 0.863 12 T HN 0.277 nan 8.240 nan 0.000 0.436 13 S N 0.861 116.575 115.700 0.023 0.000 2.359 13 S HA -0.096 4.360 4.470 -0.022 0.000 0.223 13 S C 1.993 176.634 174.600 0.068 0.000 1.039 13 S CA 1.201 59.415 58.200 0.022 0.000 1.042 13 S CB -0.374 62.805 63.200 -0.034 0.000 0.915 13 S HN 0.351 nan 8.310 nan 0.000 0.439 14 V N 1.726 121.707 119.914 0.112 0.000 3.636 14 V HA 0.136 4.242 4.120 -0.022 0.000 0.279 14 V C 0.543 176.705 176.094 0.114 0.000 1.263 14 V CA 0.238 62.632 62.300 0.156 0.000 1.182 14 V CB -1.438 30.547 31.823 0.270 0.000 0.955 14 V HN 0.314 nan 8.190 nan 0.000 0.443 21 A N 2.219 125.091 122.820 0.085 0.000 1.883 21 A HA -0.172 4.134 4.320 -0.022 0.000 0.217 21 A C 1.785 179.373 177.584 0.006 0.000 1.186 21 A CA 2.360 54.418 52.037 0.035 0.000 0.624 21 A CB -0.769 18.246 19.000 0.025 0.000 0.822 21 A HN 0.572 nan 8.150 nan 0.000 0.444 22 D N -0.567 119.873 120.400 0.066 0.000 2.178 22 D HA -0.093 4.534 4.640 -0.022 0.000 0.202 22 D C 1.888 178.087 176.300 -0.168 0.000 0.974 22 D CA 1.192 55.210 54.000 0.029 0.000 0.841 22 D CB -0.185 40.758 40.800 0.238 0.000 0.953 22 D HN 0.492 nan 8.370 nan 0.000 0.478 23 L N 0.523 121.627 121.223 -0.199 0.000 2.131 23 L HA -0.067 4.260 4.340 -0.022 0.000 0.206 23 L C 2.188 178.852 176.870 -0.343 0.000 1.087 23 L CA 0.510 55.118 54.840 -0.387 0.000 0.767 23 L CB -0.090 41.789 42.059 -0.300 0.000 0.917 23 L HN -0.080 nan 8.230 nan 0.000 0.441 24 L N -0.441 120.615 121.223 -0.278 0.000 1.971 24 L HA -0.218 4.108 4.340 -0.022 0.000 0.215 24 L C 2.332 179.029 176.870 -0.288 0.000 1.072 24 L CA 2.356 56.995 54.840 -0.335 0.000 0.758 24 L CB -0.848 41.112 42.059 -0.165 0.000 0.889 24 L HN 0.108 nan 8.230 nan 0.000 0.433 25 V N 0.213 120.013 119.914 -0.190 0.000 2.287 25 V HA -0.191 3.916 4.120 -0.022 0.000 0.248 25 V C 0.003 175.985 176.094 -0.187 0.000 1.053 25 V CA 2.278 64.483 62.300 -0.157 0.000 1.027 25 V CB -2.134 29.628 31.823 -0.102 0.000 0.646 25 V HN 0.386 nan 8.190 nan 0.000 0.447 26 P HA -0.137 nan 4.420 nan 0.000 0.216 26 P C 1.937 179.102 177.300 -0.225 0.000 1.153 26 P CA 1.121 64.098 63.100 -0.205 0.000 0.848 26 P CB -0.087 31.466 31.700 -0.245 0.000 0.787 27 L N -0.788 120.264 121.223 -0.285 0.000 2.017 27 L HA -0.139 4.187 4.340 -0.022 0.000 0.208 27 L C 2.239 178.933 176.870 -0.293 0.000 1.073 27 L CA 1.752 56.415 54.840 -0.296 0.000 0.745 27 L CB -1.490 40.329 42.059 -0.400 0.000 0.894 27 L HN -0.135 nan 8.230 nan 0.000 0.432 28 L N -0.740 120.277 121.223 -0.343 0.000 2.013 28 L HA -0.277 4.049 4.340 -0.022 0.000 0.212 28 L C 2.792 179.512 176.870 -0.250 0.000 1.073 28 L CA 1.741 56.356 54.840 -0.375 0.000 0.753 28 L CB -0.528 41.277 42.059 -0.423 0.000 0.890 28 L HN 0.266 nan 8.230 nan 0.000 0.432 29 R N -0.652 119.738 120.500 -0.183 0.000 2.096 29 R HA -0.145 4.181 4.340 -0.022 0.000 0.235 29 R C 2.272 178.509 176.300 -0.104 0.000 1.127 29 R CA 0.977 57.007 56.100 -0.117 0.000 0.968 29 R CB -0.158 30.085 30.300 -0.096 0.000 0.861 29 R HN 0.335 nan 8.270 nan 0.000 0.440 30 E N 0.843 120.969 120.200 -0.124 0.000 2.046 30 E HA -0.113 4.224 4.350 -0.022 0.000 0.190 30 E C 2.112 178.657 176.600 -0.091 0.000 0.982 30 E CA 0.928 57.269 56.400 -0.099 0.000 0.800 30 E CB -0.169 29.468 29.700 -0.105 0.000 0.756 30 E HN 0.304 nan 8.360 nan 0.000 0.449 31 L N 0.623 121.771 121.223 -0.125 0.000 2.127 31 L HA -0.166 4.160 4.340 -0.022 0.000 0.211 31 L C 2.342 179.164 176.870 -0.079 0.000 1.089 31 L CA 1.045 55.819 54.840 -0.111 0.000 0.757 31 L CB -0.412 41.543 42.059 -0.172 0.000 0.899 31 L HN 0.054 nan 8.230 nan 0.000 0.434 32 A N -0.313 122.457 122.820 -0.084 0.000 2.121 32 A HA -0.175 4.131 4.320 -0.022 0.000 0.218 32 A C 2.181 179.764 177.584 -0.003 0.000 1.154 32 A CA 1.213 53.236 52.037 -0.023 0.000 0.679 32 A CB -0.283 18.712 19.000 -0.009 0.000 0.795 32 A HN 0.343 nan 8.150 nan 0.000 0.458 33 K N -1.566 118.822 120.400 -0.020 0.000 2.366 33 K HA 0.153 4.459 4.320 -0.022 0.000 0.198 33 K C 1.155 177.754 176.600 -0.002 0.000 1.044 33 K CA 0.569 56.850 56.287 -0.011 0.000 0.973 33 K CB -0.064 32.425 32.500 -0.019 0.000 0.767 33 K HN 0.651 nan 8.250 nan 0.000 0.475 34 G N 1.413 110.214 108.800 0.002 0.000 2.159 34 G HA2 -0.236 3.711 3.960 -0.022 0.000 0.227 34 G HA3 -0.236 3.711 3.960 -0.022 0.000 0.227 34 G C -0.254 174.658 174.900 0.021 0.000 0.986 34 G CA -0.303 44.807 45.100 0.017 0.000 0.651 34 G HN 0.222 nan 8.290 nan 0.000 0.523 35 R N 0.040 120.545 120.500 0.009 0.000 2.854 35 R HA 0.587 4.914 4.340 -0.022 0.000 0.271 35 R C -2.724 173.583 176.300 0.010 0.000 0.996 35 R CA -2.087 54.022 56.100 0.014 0.000 0.961 35 R CB 1.405 31.710 30.300 0.010 0.000 1.182 35 R HN 0.020 nan 8.270 nan 0.000 0.479 36 P HA 0.020 nan 4.420 nan 0.000 0.269 36 P C -0.911 176.397 177.300 0.014 0.000 1.217 36 P CA -0.211 62.904 63.100 0.024 0.000 0.783 36 P CB 0.522 32.247 31.700 0.043 0.000 0.898 37 V N 1.328 121.250 119.914 0.014 0.000 2.409 37 V HA 0.215 4.321 4.120 -0.022 0.000 0.290 37 V C 0.331 176.444 176.094 0.031 0.000 1.017 37 V CA -0.616 61.685 62.300 0.002 0.000 0.841 37 V CB 1.069 32.872 31.823 -0.033 0.000 1.003 37 V HN 0.683 nan 8.190 nan 0.000 0.426 38 S N 5.009 120.728 115.700 0.031 0.000 2.579 38 S HA 0.244 4.700 4.470 -0.022 0.000 0.275 38 S C 1.106 175.732 174.600 0.045 0.000 1.345 38 S CA -0.293 57.935 58.200 0.048 0.000 1.031 38 S CB 0.879 64.100 63.200 0.035 0.000 0.892 38 S HN 0.667 nan 8.310 nan 0.000 0.529 39 R N 0.843 121.384 120.500 0.069 0.000 2.120 39 R HA -0.074 4.252 4.340 -0.022 0.000 0.234 39 R C 2.133 178.459 176.300 0.043 0.000 1.123 39 R CA 1.804 57.945 56.100 0.068 0.000 0.975 39 R CB -0.920 29.433 30.300 0.088 0.000 0.866 39 R HN 0.781 nan 8.270 nan 0.000 0.446 40 T N -0.158 114.418 114.554 0.037 0.000 2.821 40 T HA -0.082 4.254 4.350 -0.022 0.000 0.267 40 T C 1.728 176.435 174.700 0.012 0.000 1.046 40 T CA 1.569 63.686 62.100 0.028 0.000 1.139 40 T CB -0.097 68.786 68.868 0.026 0.000 0.871 40 T HN 0.287 nan 8.240 nan 0.000 0.454 41 T N 2.205 116.761 114.554 0.002 0.000 2.821 41 T HA 0.132 4.469 4.350 -0.022 0.000 0.267 41 T C 1.921 176.596 174.700 -0.042 0.000 1.046 41 T CA 0.524 62.615 62.100 -0.016 0.000 1.139 41 T CB -0.298 68.559 68.868 -0.018 0.000 0.871 41 T HN 0.205 nan 8.240 nan 0.000 0.454 42 L N 0.729 121.923 121.223 -0.049 0.000 1.994 42 L HA -0.123 4.203 4.340 -0.022 0.000 0.208 42 L C 2.968 179.767 176.870 -0.119 0.000 1.071 42 L CA 1.464 56.242 54.840 -0.104 0.000 0.745 42 L CB -0.662 41.340 42.059 -0.095 0.000 0.892 42 L HN 0.268 nan 8.230 nan 0.000 0.431 43 A N -0.181 122.617 122.820 -0.038 0.000 1.948 43 A HA -0.219 4.088 4.320 -0.022 0.000 0.220 43 A C 2.241 179.829 177.584 0.006 0.000 1.177 43 A CA 1.937 53.988 52.037 0.023 0.000 0.636 43 A CB -1.210 17.840 19.000 0.082 0.000 0.815 43 A HN 0.544 nan 8.150 nan 0.000 0.449 44 G N -0.492 108.299 108.800 -0.015 0.000 2.421 44 G HA2 -0.061 3.886 3.960 -0.022 0.000 0.217 44 G HA3 -0.061 3.886 3.960 -0.022 0.000 0.217 44 G C 1.506 176.381 174.900 -0.041 0.000 1.143 44 G CA 0.922 46.015 45.100 -0.013 0.000 0.784 44 G HN 0.485 nan 8.290 nan 0.000 0.541 45 I N 0.332 120.851 120.570 -0.085 0.000 2.233 45 I HA -0.055 4.102 4.170 -0.022 0.000 0.243 45 I C 2.425 178.449 176.117 -0.155 0.000 1.093 45 I CA 0.797 62.029 61.300 -0.114 0.000 1.380 45 I CB -0.179 37.735 38.000 -0.144 0.000 1.067 45 I HN 0.092 nan 8.210 nan 0.000 0.413 46 L N 0.305 121.368 121.223 -0.267 0.000 2.465 46 L HA -0.086 4.240 4.340 -0.022 0.000 0.224 46 L C -0.104 176.708 176.870 -0.096 0.000 1.145 46 L CA 0.465 55.044 54.840 -0.435 0.000 0.834 46 L CB -0.732 40.605 42.059 -1.204 0.000 0.944 46 L HN 0.292 nan 8.230 nan 0.000 0.451 47 D N -2.161 118.249 120.400 0.016 0.000 2.772 47 D HA -0.199 4.428 4.640 -0.022 0.000 0.233 47 D C -0.621 175.877 176.300 0.329 0.000 1.143 47 D CA 0.664 54.746 54.000 0.137 0.000 0.700 47 D CB -1.071 39.800 40.800 0.119 0.000 1.076 47 D HN 0.224 nan 8.370 nan 0.000 0.430 48 W N -0.232 121.065 121.300 -0.005 0.000 2.497 48 W HA 0.510 5.158 4.660 -0.019 0.000 0.359 48 W C -1.960 174.560 176.519 0.002 0.000 1.131 48 W CA -2.456 54.888 57.345 -0.002 0.000 1.280 48 W CB -0.246 29.213 29.460 -0.001 0.000 1.319 48 W HN -0.227 nan 8.180 nan 0.000 0.626 49 P HA 0.202 nan 4.420 nan 0.000 0.280 49 P C 0.412 177.796 177.300 0.138 0.000 1.244 49 P CA 0.052 63.219 63.100 0.111 0.000 0.784 49 P CB 0.908 32.629 31.700 0.034 0.000 0.913 50 A N 3.752 126.635 122.820 0.105 0.000 1.940 50 A HA -0.278 4.029 4.320 -0.022 0.000 0.221 50 A C 1.868 179.511 177.584 0.097 0.000 1.190 50 A CA 1.684 53.781 52.037 0.100 0.000 0.647 50 A CB -1.052 17.988 19.000 0.066 0.000 0.821 50 A HN 0.572 nan 8.150 nan 0.000 0.457 51 E N -0.573 119.666 120.200 0.065 0.000 2.147 51 E HA -0.259 4.078 4.350 -0.022 0.000 0.199 51 E C 2.059 178.691 176.600 0.054 0.000 1.005 51 E CA 1.662 58.089 56.400 0.045 0.000 0.810 51 E CB -0.395 29.315 29.700 0.017 0.000 0.736 51 E HN 0.796 nan 8.360 nan 0.000 0.460 52 R N 0.649 121.188 120.500 0.064 0.000 2.080 52 R HA -0.018 4.309 4.340 -0.022 0.000 0.222 52 R C 2.391 178.838 176.300 0.245 0.000 1.107 52 R CA 0.659 56.781 56.100 0.036 0.000 0.980 52 R CB 0.009 30.208 30.300 -0.168 0.000 0.879 52 R HN -0.022 nan 8.270 nan 0.000 0.439 53 V N 1.436 121.580 119.914 0.383 0.000 2.332 53 V HA -0.260 3.847 4.120 -0.022 0.000 0.248 53 V C 2.470 178.706 176.094 0.237 0.000 1.055 53 V CA 2.070 64.592 62.300 0.370 0.000 1.038 53 V CB -0.747 31.215 31.823 0.232 0.000 0.651 53 V HN 0.554 nan 8.190 nan 0.000 0.450 54 A N -0.244 122.678 122.820 0.169 0.000 1.930 54 A HA -0.066 4.241 4.320 -0.022 0.000 0.217 54 A C 2.411 180.071 177.584 0.126 0.000 1.175 54 A CA 1.957 54.072 52.037 0.130 0.000 0.627 54 A CB -0.692 18.359 19.000 0.086 0.000 0.815 54 A HN 0.573 nan 8.150 nan 0.000 0.443 55 A N -0.446 122.442 122.820 0.113 0.000 1.898 55 A HA 0.017 4.324 4.320 -0.022 0.000 0.216 55 A C 2.216 179.875 177.584 0.124 0.000 1.181 55 A CA 1.789 53.880 52.037 0.091 0.000 0.620 55 A CB -0.890 18.140 19.000 0.050 0.000 0.819 55 A HN 0.400 nan 8.150 nan 0.000 0.442 56 V N 0.152 120.173 119.914 0.178 0.000 2.307 56 V HA -0.241 3.866 4.120 -0.022 0.000 0.245 56 V C 2.538 178.765 176.094 0.221 0.000 1.045 56 V CA 1.863 64.291 62.300 0.215 0.000 1.024 56 V CB -0.878 31.139 31.823 0.323 0.000 0.651 56 V HN 0.551 nan 8.190 nan 0.000 0.449 57 L N -0.078 121.285 121.223 0.233 0.000 2.083 57 L HA -0.209 4.118 4.340 -0.022 0.000 0.209 57 L C 2.612 179.617 176.870 0.225 0.000 1.083 57 L CA 1.914 56.914 54.840 0.267 0.000 0.752 57 L CB -0.536 41.698 42.059 0.292 0.000 0.899 57 L HN 0.427 nan 8.230 nan 0.000 0.433 58 E N -0.239 120.064 120.200 0.173 0.000 2.118 58 E HA -0.249 4.088 4.350 -0.022 0.000 0.195 58 E C 2.205 178.873 176.600 0.112 0.000 0.992 58 E CA 1.073 57.551 56.400 0.130 0.000 0.804 58 E CB 0.152 29.906 29.700 0.091 0.000 0.741 58 E HN 0.372 nan 8.360 nan 0.000 0.458 59 Q N -0.253 119.615 119.800 0.113 0.000 2.291 59 Q HA 0.009 4.336 4.340 -0.022 0.000 0.205 59 Q C 0.355 176.411 176.000 0.093 0.000 0.970 59 Q CA 1.000 56.859 55.803 0.095 0.000 0.876 59 Q CB 0.090 28.886 28.738 0.096 0.000 0.935 59 Q HN 0.260 nan 8.270 nan 0.000 0.455 60 A N 1.234 124.123 122.820 0.116 0.000 2.922 60 A HA 0.229 4.536 4.320 -0.022 0.000 0.298 60 A C 0.975 178.578 177.584 0.031 0.000 1.588 60 A CA -0.197 51.875 52.037 0.058 0.000 1.288 60 A CB -0.097 18.934 19.000 0.052 0.000 1.130 60 A HN 0.069 nan 8.150 nan 0.000 0.557 61 T N 0.524 115.095 114.554 0.028 0.000 2.962 61 T HA -0.082 4.254 4.350 -0.022 0.000 0.270 61 T C 1.873 176.574 174.700 0.001 0.000 1.088 61 T CA 2.114 64.233 62.100 0.031 0.000 1.127 61 T CB 0.063 68.942 68.868 0.017 0.000 0.883 61 T HN 0.582 nan 8.240 nan 0.000 0.493 62 S N 0.812 116.482 115.700 -0.049 0.000 2.558 62 S HA 0.068 4.525 4.470 -0.022 0.000 0.217 62 S C 0.961 175.538 174.600 -0.038 0.000 0.975 62 S CA -0.036 58.081 58.200 -0.138 0.000 0.912 62 S CB -0.060 62.943 63.200 -0.328 0.000 0.776 62 S HN 0.441 nan 8.310 nan 0.000 0.526 63 T N 3.549 118.100 114.554 -0.005 0.000 2.933 63 T HA 0.007 4.344 4.350 -0.022 0.000 0.306 63 T C 0.156 174.758 174.700 -0.163 0.000 1.045 63 T CA 0.667 62.721 62.100 -0.076 0.000 1.143 63 T CB 0.302 69.068 68.868 -0.171 0.000 1.003 63 T HN 0.335 nan 8.240 nan 0.000 0.540 64 E N 1.520 121.630 120.200 -0.148 0.000 2.191 64 E HA 0.405 4.741 4.350 -0.022 0.000 0.278 64 E C -1.077 175.321 176.600 -0.336 0.000 0.972 64 E CA -0.520 55.812 56.400 -0.114 0.000 0.804 64 E CB 1.000 30.756 29.700 0.093 0.000 1.110 64 E HN 0.546 nan 8.360 nan 0.000 0.394 65 Y N 1.092 121.443 120.300 0.084 0.000 2.524 65 Y HA 0.183 4.720 4.550 -0.021 0.000 0.344 65 Y C 0.283 176.214 175.900 0.053 0.000 1.012 65 Y CA -1.117 57.022 58.100 0.066 0.000 1.068 65 Y CB 1.247 39.740 38.460 0.055 0.000 1.249 65 Y HN 0.550 nan 8.280 nan 0.000 0.468 66 D N 0.031 120.556 120.400 0.207 0.000 2.511 66 D HA 0.141 4.768 4.640 -0.022 0.000 0.276 66 D C 0.690 177.056 176.300 0.110 0.000 1.220 66 D CA -0.696 53.381 54.000 0.128 0.000 1.077 66 D CB 0.544 41.400 40.800 0.094 0.000 1.126 66 D HN 0.606 nan 8.370 nan 0.000 0.583 67 K N -1.141 119.303 120.400 0.073 0.000 2.360 67 K HA -0.131 4.176 4.320 -0.022 0.000 0.201 67 K C 0.045 176.671 176.600 0.043 0.000 1.046 67 K CA 1.189 57.507 56.287 0.051 0.000 0.940 67 K CB -0.183 32.340 32.500 0.038 0.000 0.748 67 K HN 0.228 nan 8.250 nan 0.000 0.465 68 D N 0.081 120.514 120.400 0.054 0.000 2.363 68 D HA 0.094 4.720 4.640 -0.022 0.000 0.214 68 D C 0.827 177.154 176.300 0.046 0.000 1.093 68 D CA 0.667 54.692 54.000 0.042 0.000 0.837 68 D CB 0.933 41.758 40.800 0.042 0.000 0.948 68 D HN 0.469 nan 8.370 nan 0.000 0.507 69 G N 1.485 110.326 108.800 0.067 0.000 2.148 69 G HA2 -0.312 3.635 3.960 -0.022 0.000 0.254 69 G HA3 -0.312 3.635 3.960 -0.022 0.000 0.254 69 G C 0.141 175.155 174.900 0.190 0.000 0.981 69 G CA -0.074 45.057 45.100 0.053 0.000 0.670 69 G HN 0.358 nan 8.290 nan 0.000 0.528 70 N N -0.204 118.608 118.700 0.187 0.000 2.479 70 N HA 0.460 5.187 4.740 -0.022 0.000 0.257 70 N C 0.655 176.324 175.510 0.265 0.000 1.232 70 N CA -0.257 52.909 53.050 0.192 0.000 0.920 70 N CB 0.793 39.344 38.487 0.107 0.000 1.105 70 N HN 0.321 nan 8.380 nan 0.000 0.444 71 I N 2.232 122.909 120.570 0.179 0.000 2.533 71 I HA -0.002 4.155 4.170 -0.022 0.000 0.284 71 I C 1.242 177.354 176.117 -0.009 0.000 1.109 71 I CA 0.337 61.639 61.300 0.003 0.000 1.412 71 I CB 0.151 38.145 38.000 -0.011 0.000 1.396 71 I HN 0.647 nan 8.210 nan 0.000 0.543 72 I N 2.061 122.609 120.570 -0.037 0.000 4.338 72 I HA 0.536 4.693 4.170 -0.022 0.000 0.329 72 I C 0.537 176.658 176.117 0.007 0.000 1.378 72 I CA -0.170 61.133 61.300 0.005 0.000 1.170 72 I CB 0.777 38.803 38.000 0.045 0.000 1.206 72 I HN 0.527 nan 8.210 nan 0.000 0.432 73 G N 0.971 109.763 108.800 -0.013 0.000 2.739 73 G HA2 0.520 4.467 3.960 -0.022 0.000 0.292 73 G HA3 0.520 4.467 3.960 -0.022 0.000 0.292 73 G C -2.104 172.784 174.900 -0.021 0.000 1.444 73 G CA -0.360 44.758 45.100 0.030 0.000 1.144 73 G HN 0.203 nan 8.290 nan 0.000 0.550 74 Y N 2.561 122.552 120.300 -0.515 0.000 2.472 74 Y HA 0.394 4.930 4.550 -0.023 0.000 0.324 74 Y C 1.036 176.293 175.900 -1.073 0.000 1.160 74 Y CA 0.340 58.008 58.100 -0.719 0.000 1.381 74 Y CB 0.632 38.877 38.460 -0.359 0.000 1.125 74 Y HN 1.516 nan 8.280 nan 0.000 0.541 75 G N 2.413 110.052 108.800 -1.936 0.000 4.148 75 G HA2 -0.389 3.557 3.960 -0.022 0.000 0.221 75 G HA3 -0.389 3.557 3.960 -0.022 0.000 0.221 75 G C -0.462 174.047 174.900 -0.652 0.000 1.373 75 G CA 0.485 44.980 45.100 -1.008 0.000 0.940 75 G HN 0.587 nan 8.290 nan 0.000 0.610 76 L N 1.939 122.758 121.223 -0.674 0.000 2.312 76 L HA 0.782 5.108 4.340 -0.022 0.000 0.281 76 L C 0.443 177.110 176.870 -0.338 0.000 1.070 76 L CA 0.948 55.477 54.840 -0.518 0.000 0.805 76 L CB 1.774 43.354 42.059 -0.798 0.000 1.174 76 L HN 0.654 nan 8.230 nan 0.000 0.434 77 T N 3.834 118.331 114.554 -0.094 0.000 2.868 77 T HA 0.435 4.771 4.350 -0.022 0.000 0.306 77 T C 0.568 175.383 174.700 0.192 0.000 1.224 77 T CA -0.590 61.542 62.100 0.053 0.000 1.012 77 T CB 0.843 69.826 68.868 0.192 0.000 1.221 77 T HN 0.538 nan 8.240 nan 0.000 0.499 78 L N 0.979 122.306 121.223 0.173 0.000 2.554 78 L HA 0.419 4.746 4.340 -0.022 0.000 0.225 78 L C 1.437 178.441 176.870 0.223 0.000 1.104 78 L CA -0.050 54.927 54.840 0.229 0.000 0.866 78 L CB -0.002 42.136 42.059 0.132 0.000 1.047 78 L HN 0.398 nan 8.230 nan 0.000 0.468 79 R N 1.939 122.515 120.500 0.127 0.000 2.265 79 R HA 0.094 4.420 4.340 -0.022 0.000 0.314 79 R C 0.249 176.385 176.300 -0.273 0.000 1.053 79 R CA -0.281 55.807 56.100 -0.021 0.000 0.931 79 R CB 0.638 30.956 30.300 0.031 0.000 1.024 79 R HN 0.036 nan 8.270 nan 0.000 0.457 80 E N 2.676 122.500 120.200 -0.626 0.000 2.529 80 E HA -0.054 4.283 4.350 -0.022 0.000 0.259 80 E C -0.616 175.677 176.600 -0.512 0.000 0.966 80 E CA 0.548 56.216 56.400 -1.220 0.000 0.937 80 E CB 0.610 29.872 29.700 -0.730 0.000 0.923 80 E HN 0.722 nan 8.360 nan 0.000 0.468 81 T N 0.023 114.381 114.554 -0.327 0.000 2.693 81 T HA 0.255 4.592 4.350 -0.022 0.000 0.278 81 T C 0.751 175.474 174.700 0.038 0.000 0.994 81 T CA -0.537 61.566 62.100 0.005 0.000 1.033 81 T CB 1.247 70.262 68.868 0.245 0.000 1.342 81 T HN 0.213 nan 8.240 nan 0.000 0.538 82 S N -0.438 115.210 115.700 -0.087 0.000 2.515 82 S HA 0.123 4.579 4.470 -0.022 0.000 0.231 82 S C -0.548 173.797 174.600 -0.424 0.000 0.987 82 S CA 0.476 58.483 58.200 -0.322 0.000 0.936 82 S CB -0.638 62.200 63.200 -0.603 0.000 0.766 82 S HN 0.593 nan 8.310 nan 0.000 0.528 83 Y N 0.865 121.321 120.300 0.260 0.000 2.464 83 Y HA 0.474 5.009 4.550 -0.024 0.000 0.326 83 Y C -0.192 175.902 175.900 0.323 0.000 0.969 83 Y CA -1.011 57.259 58.100 0.283 0.000 1.270 83 Y CB 0.471 39.089 38.460 0.262 0.000 1.103 83 Y HN -0.232 nan 8.280 nan 0.000 0.491 84 V N 4.509 124.616 119.914 0.322 0.000 2.498 84 V HA 0.187 4.294 4.120 -0.022 0.000 0.279 84 V C -0.616 175.592 176.094 0.190 0.000 1.048 84 V CA -0.480 61.919 62.300 0.166 0.000 0.967 84 V CB 1.011 32.867 31.823 0.053 0.000 0.988 84 V HN 0.618 nan 8.190 nan 0.000 0.473 85 F N 4.123 124.032 119.950 -0.068 0.000 2.810 85 F HA 0.443 4.963 4.527 -0.012 0.000 0.373 85 F C -0.038 175.717 175.800 -0.075 0.000 1.174 85 F CA -0.466 57.527 58.000 -0.011 0.000 1.141 85 F CB 0.987 40.035 39.000 0.081 0.000 1.420 85 F HN 0.568 nan 8.300 nan 0.000 0.518 86 E N 6.019 126.045 120.200 -0.290 0.000 2.146 86 E HA 0.420 4.757 4.350 -0.022 0.000 0.282 86 E C -0.798 175.621 176.600 -0.302 0.000 0.989 86 E CA -0.447 55.816 56.400 -0.229 0.000 0.799 86 E CB 0.790 30.386 29.700 -0.174 0.000 1.088 86 E HN 0.467 nan 8.360 nan 0.000 0.397 91 R N 5.294 125.745 120.500 -0.081 0.000 2.220 91 R HA 0.326 4.653 4.340 -0.022 0.000 0.340 91 R C -0.520 175.617 176.300 -0.271 0.000 1.076 91 R CA -0.037 55.954 56.100 -0.183 0.000 0.920 91 R CB 0.237 30.432 30.300 -0.175 0.000 1.062 91 R HN 0.451 nan 8.270 nan 0.000 0.469 92 L N 3.808 124.896 121.223 -0.224 0.000 2.492 92 L HA 0.585 4.911 4.340 -0.022 0.000 0.263 92 L C -0.663 175.943 176.870 -0.439 0.000 1.062 92 L CA -1.234 53.506 54.840 -0.167 0.000 0.817 92 L CB 0.697 42.827 42.059 0.119 0.000 1.441 92 L HN 0.487 nan 8.230 nan 0.000 0.493 93 Y N -0.983 119.436 120.300 0.199 0.000 2.609 93 Y HA 0.730 5.271 4.550 -0.014 0.000 0.342 93 Y C -0.189 175.820 175.900 0.182 0.000 1.058 93 Y CA -0.888 57.346 58.100 0.224 0.000 1.055 93 Y CB 2.037 40.613 38.460 0.194 0.000 1.292 93 Y HN 0.525 nan 8.280 nan 0.000 0.476 94 A N -0.018 123.054 122.820 0.420 0.000 2.454 94 A HA 0.537 4.844 4.320 -0.022 0.000 0.302 94 A C -0.776 177.059 177.584 0.419 0.000 1.079 94 A CA -0.757 51.448 52.037 0.279 0.000 0.731 94 A CB 0.664 19.744 19.000 0.133 0.000 1.299 94 A HN 0.862 nan 8.150 nan 0.000 0.413 95 W N 0.615 121.982 121.300 0.112 0.000 2.425 95 W HA 0.119 4.766 4.660 -0.021 0.000 0.277 95 W C 0.994 177.443 176.519 -0.118 0.000 1.231 95 W CA 0.491 57.865 57.345 0.049 0.000 1.248 95 W CB -1.075 28.400 29.460 0.024 0.000 1.117 95 W HN 1.005 nan 8.180 nan 0.000 0.568 96 C N -4.396 114.775 119.300 -0.215 0.000 3.320 96 C HA 0.799 5.245 4.460 -0.022 0.000 0.335 96 C C 1.606 175.871 174.990 -1.209 0.000 1.430 96 C CA -0.756 57.733 59.018 -0.883 0.000 1.271 96 C CB 1.096 28.533 27.740 -0.504 0.000 1.609 96 C HN 0.133 nan 8.230 nan 0.000 0.457 97 A N 0.206 122.169 122.820 -1.428 0.000 1.877 97 A HA -0.046 4.260 4.320 -0.022 0.000 0.216 97 A C 1.905 179.045 177.584 -0.741 0.000 1.186 97 A CA 2.211 53.461 52.037 -1.312 0.000 0.620 97 A CB -0.789 17.186 19.000 -1.707 0.000 0.822 97 A HN 1.366 nan 8.150 nan 0.000 0.443 98 L N 0.226 121.112 121.223 -0.562 0.000 2.079 98 L HA -0.180 4.147 4.340 -0.022 0.000 0.210 98 L C 1.603 178.240 176.870 -0.388 0.000 1.081 98 L CA 2.423 57.057 54.840 -0.343 0.000 0.752 98 L CB -0.774 41.159 42.059 -0.209 0.000 0.896 98 L HN 0.350 nan 8.230 nan 0.000 0.433 99 D N -0.824 119.269 120.400 -0.512 0.000 2.133 99 D HA -0.214 4.412 4.640 -0.022 0.000 0.195 99 D C 2.207 177.927 176.300 -0.968 0.000 0.997 99 D CA 2.026 55.453 54.000 -0.956 0.000 0.840 99 D CB -0.471 39.846 40.800 -0.806 0.000 0.947 99 D HN 0.567 nan 8.370 nan 0.000 0.452 100 T N -1.415 112.912 114.554 -0.378 0.000 2.962 100 T HA -0.059 4.278 4.350 -0.022 0.000 0.270 100 T C 2.115 176.924 174.700 0.181 0.000 1.088 100 T CA 0.600 62.734 62.100 0.057 0.000 1.127 100 T CB -0.355 68.736 68.868 0.371 0.000 0.883 100 T HN 0.160 nan 8.240 nan 0.000 0.493 101 L N -0.736 120.521 121.223 0.057 0.000 2.307 101 L HA 0.334 4.660 4.340 -0.022 0.000 0.211 101 L C 2.505 179.453 176.870 0.130 0.000 1.099 101 L CA 0.538 55.509 54.840 0.219 0.000 0.816 101 L CB -0.292 41.901 42.059 0.224 0.000 0.952 101 L HN 0.233 nan 8.230 nan 0.000 0.455 102 I N -1.153 119.360 120.570 -0.096 0.000 2.494 102 I HA -0.137 4.020 4.170 -0.022 0.000 0.250 102 I C 2.212 178.401 176.117 0.121 0.000 1.112 102 I CA 0.645 61.909 61.300 -0.060 0.000 1.438 102 I CB -0.043 37.856 38.000 -0.169 0.000 1.111 102 I HN 0.036 nan 8.210 nan 0.000 0.431 103 F N 1.265 121.252 119.950 0.061 0.000 2.161 103 F HA -0.076 4.437 4.527 -0.025 0.000 0.300 103 F C -0.314 175.585 175.800 0.165 0.000 1.089 103 F CA 0.801 58.820 58.000 0.033 0.000 1.282 103 F CB -2.677 36.192 39.000 -0.217 0.000 1.010 103 F HN 0.082 nan 8.300 nan 0.000 0.485 104 P HA -0.153 nan 4.420 nan 0.000 0.216 104 P C 1.636 179.070 177.300 0.223 0.000 1.150 104 P CA 2.258 65.565 63.100 0.346 0.000 0.837 104 P CB -0.162 31.719 31.700 0.302 0.000 0.786 105 A N -0.637 122.305 122.820 0.203 0.000 1.933 105 A HA -0.141 4.166 4.320 -0.022 0.000 0.218 105 A C 2.121 179.769 177.584 0.107 0.000 1.175 105 A CA 1.381 53.499 52.037 0.134 0.000 0.628 105 A CB -1.591 17.467 19.000 0.097 0.000 0.814 105 A HN 0.135 nan 8.150 nan 0.000 0.444 106 L N -1.227 120.076 121.223 0.133 0.000 2.313 106 L HA 0.050 4.376 4.340 -0.022 0.000 0.214 106 L C 1.774 178.672 176.870 0.047 0.000 1.119 106 L CA 0.753 55.643 54.840 0.084 0.000 0.809 106 L CB -0.222 41.903 42.059 0.109 0.000 0.933 106 L HN 0.323 nan 8.230 nan 0.000 0.449 107 I N -0.825 119.791 120.570 0.076 0.000 4.057 107 I HA 0.169 4.326 4.170 -0.022 0.000 0.334 107 I C 1.280 177.426 176.117 0.049 0.000 1.308 107 I CA 0.253 61.579 61.300 0.043 0.000 1.125 107 I CB 0.334 38.364 38.000 0.050 0.000 1.034 107 I HN 0.293 nan 8.210 nan 0.000 0.401 108 G N 2.414 111.254 108.800 0.066 0.000 2.221 108 G HA2 -0.225 3.721 3.960 -0.022 0.000 0.265 108 G HA3 -0.225 3.721 3.960 -0.022 0.000 0.265 108 G C -0.051 174.879 174.900 0.050 0.000 1.041 108 G CA -0.070 45.061 45.100 0.052 0.000 0.807 108 G HN 0.214 nan 8.290 nan 0.000 0.502 109 R N -0.761 119.782 120.500 0.072 0.000 2.837 109 R HA 0.689 5.016 4.340 -0.022 0.000 0.271 109 R C -0.301 176.023 176.300 0.039 0.000 0.993 109 R CA -0.712 55.415 56.100 0.046 0.000 0.931 109 R CB 0.667 30.994 30.300 0.045 0.000 1.206 109 R HN 0.104 nan 8.270 nan 0.000 0.474 110 T N 1.009 115.556 114.554 -0.011 0.000 2.845 110 T HA 0.615 4.952 4.350 -0.022 0.000 0.288 110 T C -0.369 174.245 174.700 -0.142 0.000 0.980 110 T CA -0.330 61.742 62.100 -0.047 0.000 1.071 110 T CB 1.259 70.098 68.868 -0.048 0.000 0.941 110 T HN 0.599 nan 8.240 nan 0.000 0.487 111 A N 3.563 126.249 122.820 -0.224 0.000 2.355 111 A HA 0.667 4.973 4.320 -0.022 0.000 0.317 111 A C -0.203 177.177 177.584 -0.339 0.000 1.094 111 A CA -0.924 50.830 52.037 -0.471 0.000 0.764 111 A CB 0.961 19.277 19.000 -1.140 0.000 1.230 111 A HN 0.812 nan 8.150 nan 0.000 0.448 112 R N 1.521 121.834 120.500 -0.311 0.000 2.205 112 R HA 0.448 4.774 4.340 -0.022 0.000 0.342 112 R C -0.935 175.241 176.300 -0.207 0.000 1.058 112 R CA -0.222 55.749 56.100 -0.216 0.000 0.904 112 R CB 1.027 31.229 30.300 -0.164 0.000 1.089 112 R HN 0.458 nan 8.270 nan 0.000 0.471 113 V N 2.630 122.449 119.914 -0.159 0.000 2.472 113 V HA 0.420 4.527 4.120 -0.022 0.000 0.290 113 V C 0.101 176.119 176.094 -0.128 0.000 1.037 113 V CA -0.415 61.838 62.300 -0.078 0.000 0.908 113 V CB 1.655 33.489 31.823 0.018 0.000 0.985 113 V HN 0.943 nan 8.190 nan 0.000 0.454 114 S N 2.768 118.420 115.700 -0.079 0.000 2.588 114 S HA 0.918 5.374 4.470 -0.022 0.000 0.275 114 S C -0.671 173.866 174.600 -0.106 0.000 1.130 114 S CA -0.495 57.611 58.200 -0.156 0.000 0.855 114 S CB 2.267 65.377 63.200 -0.150 0.000 1.116 114 S HN 0.869 nan 8.310 nan 0.000 0.472 115 S N -0.191 115.363 115.700 -0.243 0.000 2.761 115 S HA 0.605 5.061 4.470 -0.022 0.000 0.290 115 S C -2.252 172.055 174.600 -0.489 0.000 1.222 115 S CA -0.683 57.396 58.200 -0.201 0.000 0.954 115 S CB 0.452 63.698 63.200 0.078 0.000 1.281 115 S HN 0.946 nan 8.310 nan 0.000 0.527 116 H N -0.153 118.859 119.070 -0.097 0.000 2.717 116 H HA 0.462 5.005 4.556 -0.022 0.000 0.366 116 H C -0.443 174.805 175.328 -0.133 0.000 1.132 116 H CA -0.355 55.631 56.048 -0.103 0.000 1.180 116 H CB 1.428 31.127 29.762 -0.105 0.000 1.678 116 H HN 0.708 nan 8.280 nan 0.000 0.537 117 C N 2.687 121.973 119.300 -0.023 0.000 2.517 117 C HA 0.214 4.660 4.460 -0.022 0.000 0.403 117 C C 1.867 176.702 174.990 -0.258 0.000 1.467 117 C CA 0.410 59.344 59.018 -0.141 0.000 1.542 117 C CB -1.758 25.968 27.740 -0.023 0.000 2.482 117 C HN 0.943 nan 8.230 nan 0.000 0.610 118 A N 4.548 126.983 122.820 -0.641 0.000 2.121 118 A HA 0.190 4.496 4.320 -0.022 0.000 0.218 118 A C 2.153 179.496 177.584 -0.401 0.000 1.154 118 A CA 1.768 53.396 52.037 -0.681 0.000 0.679 118 A CB -0.351 17.861 19.000 -1.313 0.000 0.795 118 A HN 1.358 nan 8.150 nan 0.000 0.458 119 A N -0.878 121.825 122.820 -0.195 0.000 1.956 119 A HA 0.133 4.440 4.320 -0.022 0.000 0.212 119 A C 2.139 179.786 177.584 0.104 0.000 1.188 119 A CA 1.915 54.020 52.037 0.112 0.000 0.675 119 A CB -0.363 18.823 19.000 0.309 0.000 0.845 119 A HN 0.703 nan 8.150 nan 0.000 0.455 120 T N -6.259 108.328 114.554 0.055 0.000 2.975 120 T HA 0.432 4.769 4.350 -0.022 0.000 0.261 120 T C 1.429 176.145 174.700 0.027 0.000 0.984 120 T CA 1.098 63.231 62.100 0.055 0.000 0.911 120 T CB 0.499 69.407 68.868 0.066 0.000 1.127 120 T HN 1.652 nan 8.240 nan 0.000 0.514 121 G N 1.897 110.701 108.800 0.006 0.000 2.205 121 G HA2 -0.113 3.834 3.960 -0.022 0.000 0.261 121 G HA3 -0.113 3.834 3.960 -0.022 0.000 0.261 121 G C 0.461 175.413 174.900 0.087 0.000 0.980 121 G CA 0.005 45.111 45.100 0.009 0.000 0.632 121 G HN 1.332 nan 8.290 nan 0.000 0.533 122 A N 1.158 124.019 122.820 0.069 0.000 2.540 122 A HA 0.561 4.868 4.320 -0.022 0.000 0.239 122 A C -1.391 176.237 177.584 0.072 0.000 1.061 122 A CA -0.058 52.020 52.037 0.070 0.000 0.758 122 A CB 0.127 19.149 19.000 0.036 0.000 0.991 122 A HN 0.247 nan 8.150 nan 0.000 0.502 123 P HA 0.335 nan 4.420 nan 0.000 0.271 123 P C -0.572 176.619 177.300 -0.182 0.000 1.216 123 P CA -0.036 62.960 63.100 -0.172 0.000 0.776 123 P CB 0.912 32.537 31.700 -0.125 0.000 0.881 124 V N -0.147 119.599 119.914 -0.279 0.000 2.876 124 V HA 0.950 5.056 4.120 -0.022 0.000 0.312 124 V C -0.533 175.369 176.094 -0.319 0.000 1.085 124 V CA -0.869 61.278 62.300 -0.256 0.000 0.945 124 V CB 1.908 33.577 31.823 -0.257 0.000 1.017 124 V HN 0.714 nan 8.190 nan 0.000 0.428 125 S N 3.757 119.284 115.700 -0.290 0.000 2.588 125 S HA 0.945 5.402 4.470 -0.022 0.000 0.269 125 S C -1.079 173.368 174.600 -0.254 0.000 1.157 125 S CA -0.335 57.697 58.200 -0.278 0.000 0.824 125 S CB 1.804 64.884 63.200 -0.200 0.000 1.126 125 S HN 2.461 nan 8.310 nan 0.000 0.464 126 L N -2.090 118.993 121.223 -0.232 0.000 2.947 126 L HA 0.808 5.135 4.340 -0.022 0.000 0.267 126 L C -1.502 175.268 176.870 -0.166 0.000 1.004 126 L CA -0.934 53.788 54.840 -0.195 0.000 0.937 126 L CB 1.379 43.303 42.059 -0.225 0.000 1.496 126 L HN 0.627 nan 8.230 nan 0.000 0.409 127 T N 1.279 115.742 114.554 -0.151 0.000 2.779 127 T HA 0.678 5.015 4.350 -0.022 0.000 0.280 127 T C -0.617 173.997 174.700 -0.142 0.000 0.987 127 T CA -0.427 61.590 62.100 -0.138 0.000 0.966 127 T CB 1.678 70.475 68.868 -0.118 0.000 0.933 127 T HN 0.464 nan 8.240 nan 0.000 0.442 128 V N 3.911 123.759 119.914 -0.110 0.000 2.378 128 V HA 0.585 4.691 4.120 -0.022 0.000 0.288 128 V C 0.354 176.446 176.094 -0.003 0.000 1.016 128 V CA -0.808 61.452 62.300 -0.066 0.000 0.840 128 V CB 1.364 33.227 31.823 0.066 0.000 0.994 128 V HN 1.039 nan 8.190 nan 0.000 0.431 129 S N 5.085 120.787 115.700 0.003 0.000 2.767 129 S HA 0.622 5.079 4.470 -0.022 0.000 0.300 129 S C -2.034 172.675 174.600 0.183 0.000 1.123 129 S CA -1.614 56.624 58.200 0.064 0.000 0.992 129 S CB 1.965 65.178 63.200 0.022 0.000 1.138 129 S HN 0.390 nan 8.310 nan 0.000 0.550 130 P HA -0.032 nan 4.420 nan 0.000 0.218 130 P C 1.186 178.639 177.300 0.254 0.000 1.148 130 P CA 1.496 64.708 63.100 0.187 0.000 0.822 130 P CB -0.044 31.724 31.700 0.114 0.000 0.784 131 S N -2.656 113.185 115.700 0.235 0.000 2.526 131 S HA 0.158 4.615 4.470 -0.022 0.000 0.220 131 S C 0.442 175.234 174.600 0.320 0.000 1.017 131 S CA -0.371 57.981 58.200 0.253 0.000 0.930 131 S CB -0.247 63.033 63.200 0.133 0.000 0.856 131 S HN 0.295 nan 8.310 nan 0.000 0.497 132 E N 0.641 120.927 120.200 0.143 0.000 2.422 132 E HA 0.514 4.850 4.350 -0.022 0.000 0.280 132 E C -1.249 175.038 176.600 -0.521 0.000 1.091 132 E CA -1.343 54.922 56.400 -0.224 0.000 0.849 132 E CB 0.771 30.435 29.700 -0.060 0.000 1.353 132 E HN 0.333 nan 8.360 nan 0.000 0.449 133 I N -1.188 119.011 120.570 -0.618 0.000 2.562 133 I HA 0.612 4.768 4.170 -0.022 0.000 0.301 133 I C -0.694 175.286 176.117 -0.228 0.000 1.003 133 I CA -0.814 60.210 61.300 -0.459 0.000 1.127 133 I CB 1.825 39.484 38.000 -0.568 0.000 1.304 133 I HN 0.402 nan 8.210 nan 0.000 0.446 134 Q N 3.422 123.119 119.800 -0.172 0.000 2.544 134 Q HA 0.528 4.855 4.340 -0.022 0.000 0.291 134 Q C -0.139 175.800 176.000 -0.101 0.000 1.068 134 Q CA -0.303 55.438 55.803 -0.104 0.000 0.785 134 Q CB 2.075 30.764 28.738 -0.082 0.000 1.481 134 Q HN 1.146 nan 8.270 nan 0.000 0.430 135 A N 0.025 122.802 122.820 -0.071 0.000 2.687 135 A HA -0.148 4.159 4.320 -0.022 0.000 0.299 135 A C -0.127 177.403 177.584 -0.090 0.000 1.497 135 A CA 0.613 52.607 52.037 -0.072 0.000 0.751 135 A CB -2.099 16.855 19.000 -0.078 0.000 1.048 135 A HN 0.259 nan 8.150 nan 0.000 0.464 136 V N 0.697 120.563 119.914 -0.079 0.000 2.470 136 V HA 0.373 4.480 4.120 -0.022 0.000 0.276 136 V C 0.575 176.627 176.094 -0.069 0.000 1.040 136 V CA 0.492 62.734 62.300 -0.096 0.000 1.008 136 V CB 0.903 32.679 31.823 -0.079 0.000 0.990 136 V HN 0.576 nan 8.190 nan 0.000 0.477 137 E N 6.549 126.691 120.200 -0.097 0.000 2.343 137 E HA 0.349 4.685 4.350 -0.022 0.000 0.260 137 E C -2.791 173.757 176.600 -0.086 0.000 0.908 137 E CA -1.771 54.582 56.400 -0.078 0.000 0.814 137 E CB 2.343 31.993 29.700 -0.084 0.000 1.302 137 E HN 0.454 nan 8.360 nan 0.000 0.408 138 P HA 0.060 nan 4.420 nan 0.000 0.274 138 P C 0.497 177.798 177.300 0.002 0.000 1.237 138 P CA -0.100 62.991 63.100 -0.015 0.000 0.793 138 P CB 0.896 32.599 31.700 0.006 0.000 0.977 139 A N 2.546 125.377 122.820 0.019 0.000 1.986 139 A HA -0.123 4.183 4.320 -0.022 0.000 0.220 139 A C 2.000 179.639 177.584 0.091 0.000 1.171 139 A CA 2.179 54.249 52.037 0.054 0.000 0.640 139 A CB -1.751 17.278 19.000 0.047 0.000 0.811 139 A HN 0.663 nan 8.150 nan 0.000 0.451 140 G N -1.521 107.321 108.800 0.071 0.000 3.181 140 G HA2 0.308 4.255 3.960 -0.022 0.000 0.219 140 G HA3 0.308 4.255 3.960 -0.022 0.000 0.219 140 G C 0.552 175.512 174.900 0.100 0.000 1.182 140 G CA 0.065 45.218 45.100 0.088 0.000 0.791 140 G HN 0.519 nan 8.290 nan 0.000 0.537 141 M N 1.553 121.204 119.600 0.086 0.000 2.240 141 M HA 0.326 4.793 4.480 -0.022 0.000 0.346 141 M C 0.195 176.592 176.300 0.162 0.000 1.236 141 M CA 0.272 55.636 55.300 0.106 0.000 0.986 141 M CB 0.513 33.137 32.600 0.040 0.000 1.786 141 M HN 0.162 nan 8.290 nan 0.000 0.457 142 A N 4.862 127.820 122.820 0.228 0.000 2.387 142 A HA 0.885 5.192 4.320 -0.022 0.000 0.298 142 A C -1.343 176.434 177.584 0.322 0.000 1.165 142 A CA -0.741 51.431 52.037 0.225 0.000 0.814 142 A CB 1.753 20.840 19.000 0.146 0.000 1.357 142 A HN 0.667 nan 8.150 nan 0.000 0.443 143 V N 0.880 120.918 119.914 0.207 0.000 2.760 143 V HA 0.545 4.652 4.120 -0.022 0.000 0.309 143 V C 0.085 176.240 176.094 0.102 0.000 1.077 143 V CA -0.390 61.986 62.300 0.126 0.000 0.910 143 V CB 2.068 33.861 31.823 -0.050 0.000 1.008 143 V HN 1.138 nan 8.190 nan 0.000 0.424 144 S N 5.277 121.086 115.700 0.183 0.000 2.554 144 S HA 0.833 5.290 4.470 -0.022 0.000 0.278 144 S C -0.775 173.796 174.600 -0.049 0.000 1.242 144 S CA -0.628 57.648 58.200 0.127 0.000 1.051 144 S CB 1.032 64.452 63.200 0.367 0.000 0.986 144 S HN 0.526 nan 8.310 nan 0.000 0.502 145 L N 2.573 123.737 121.223 -0.100 0.000 2.362 145 L HA 0.798 5.125 4.340 -0.022 0.000 0.271 145 L C -0.293 176.550 176.870 -0.045 0.000 1.002 145 L CA -1.149 53.561 54.840 -0.216 0.000 0.818 145 L CB 2.039 43.763 42.059 -0.558 0.000 1.298 145 L HN 0.756 nan 8.230 nan 0.000 0.420 146 V N -0.035 119.918 119.914 0.064 0.000 3.126 146 V HA 0.559 4.666 4.120 -0.022 0.000 0.314 146 V C -0.459 175.951 176.094 0.527 0.000 1.138 146 V CA -1.065 61.394 62.300 0.264 0.000 1.034 146 V CB 2.113 34.022 31.823 0.142 0.000 1.075 146 V HN 0.566 nan 8.190 nan 0.000 0.442 147 L N 2.799 124.259 121.223 0.395 0.000 2.313 147 L HA 0.427 4.753 4.340 -0.022 0.000 0.282 147 L C -2.145 174.884 176.870 0.266 0.000 1.092 147 L CA -1.390 53.611 54.840 0.270 0.000 0.831 147 L CB 1.076 43.169 42.059 0.057 0.000 1.159 147 L HN 0.519 nan 8.230 nan 0.000 0.442 148 P HA 0.039 nan 4.420 nan 0.000 0.268 148 P C -1.142 176.201 177.300 0.071 0.000 1.208 148 P CA -0.065 63.100 63.100 0.108 0.000 0.777 148 P CB 0.484 32.104 31.700 -0.134 0.000 0.875 149 Q N 1.065 120.907 119.800 0.071 0.000 2.321 149 Q HA 0.137 4.463 4.340 -0.022 0.000 0.270 149 Q C 0.696 176.715 176.000 0.032 0.000 1.032 149 Q CA -0.543 55.289 55.803 0.048 0.000 0.784 149 Q CB 1.579 30.353 28.738 0.060 0.000 1.264 149 Q HN 0.320 nan 8.270 nan 0.000 0.448 150 E N 1.176 121.387 120.200 0.019 0.000 2.153 150 E HA -0.143 4.194 4.350 -0.022 0.000 0.194 150 E C 0.958 177.569 176.600 0.020 0.000 0.988 150 E CA 1.204 57.614 56.400 0.015 0.000 0.811 150 E CB 0.119 29.825 29.700 0.010 0.000 0.746 150 E HN 0.666 nan 8.360 nan 0.000 0.466 151 A N 0.452 123.285 122.820 0.021 0.000 2.275 151 A HA 0.418 4.724 4.320 -0.022 0.000 0.212 151 A C 1.138 178.735 177.584 0.023 0.000 1.201 151 A CA 0.483 52.532 52.037 0.020 0.000 0.843 151 A CB 0.168 19.179 19.000 0.017 0.000 0.873 151 A HN 0.144 nan 8.150 nan 0.000 0.492 152 A N -0.066 122.772 122.820 0.029 0.000 2.294 152 A HA 0.527 4.834 4.320 -0.022 0.000 0.330 152 A C -0.502 177.097 177.584 0.026 0.000 1.133 152 A CA -0.390 51.666 52.037 0.032 0.000 0.836 152 A CB 0.271 19.300 19.000 0.048 0.000 1.190 152 A HN 0.302 nan 8.150 nan 0.000 0.492 153 D N 0.705 121.113 120.400 0.013 0.000 2.450 153 D HA 0.120 4.747 4.640 -0.022 0.000 0.247 153 D C 0.926 177.225 176.300 -0.002 0.000 1.162 153 D CA 0.370 54.364 54.000 -0.010 0.000 0.879 153 D CB 0.998 41.778 40.800 -0.034 0.000 1.163 153 D HN 0.218 nan 8.370 nan 0.000 0.472 154 V N 4.582 124.495 119.914 -0.002 0.000 2.427 154 V HA -0.141 3.965 4.120 -0.022 0.000 0.248 154 V C 2.302 178.418 176.094 0.036 0.000 1.051 154 V CA 1.915 64.245 62.300 0.050 0.000 1.048 154 V CB -0.444 31.418 31.823 0.065 0.000 0.666 154 V HN 0.666 nan 8.190 nan 0.000 0.456 155 R N -0.556 119.864 120.500 -0.133 0.000 2.073 155 R HA -0.144 4.183 4.340 -0.022 0.000 0.234 155 R C 2.413 178.594 176.300 -0.198 0.000 1.134 155 R CA 1.906 57.835 56.100 -0.285 0.000 0.952 155 R CB -0.376 29.570 30.300 -0.591 0.000 0.850 155 R HN 0.460 nan 8.270 nan 0.000 0.433 156 Q N -0.522 119.193 119.800 -0.143 0.000 2.096 156 Q HA -0.049 4.278 4.340 -0.022 0.000 0.197 156 Q C 2.124 178.100 176.000 -0.040 0.000 0.964 156 Q CA 1.925 57.660 55.803 -0.112 0.000 0.838 156 Q CB 0.092 28.793 28.738 -0.063 0.000 0.906 156 Q HN 0.492 nan 8.270 nan 0.000 0.444 157 S N -1.168 114.569 115.700 0.062 0.000 2.446 157 S HA 0.004 4.461 4.470 -0.022 0.000 0.225 157 S C 1.599 176.376 174.600 0.296 0.000 1.016 157 S CA 0.285 58.596 58.200 0.185 0.000 0.943 157 S CB -0.102 63.187 63.200 0.148 0.000 0.786 157 S HN 0.298 nan 8.310 nan 0.000 0.508 158 F N 1.017 120.999 119.950 0.055 0.000 2.534 158 F HA 0.259 4.773 4.527 -0.023 0.000 0.274 158 F C 2.282 178.056 175.800 -0.044 0.000 0.917 158 F CA 0.163 58.193 58.000 0.051 0.000 1.145 158 F CB -0.530 38.485 39.000 0.026 0.000 1.145 158 F HN 0.220 nan 8.300 nan 0.000 0.746 159 C N 1.149 120.437 119.300 -0.020 0.000 2.385 159 C HA -0.201 4.245 4.460 -0.022 0.000 0.275 159 C C 3.079 177.842 174.990 -0.379 0.000 1.207 159 C CA 1.704 60.604 59.018 -0.197 0.000 1.760 159 C CB -1.814 25.931 27.740 0.008 0.000 2.051 159 C HN 0.721 nan 8.230 nan 0.000 0.467 160 S N -0.261 115.200 115.700 -0.398 0.000 2.537 160 S HA -0.142 4.314 4.470 -0.022 0.000 0.240 160 S C 1.160 175.362 174.600 -0.663 0.000 0.981 160 S CA 1.306 59.214 58.200 -0.486 0.000 0.948 160 S CB -0.706 62.195 63.200 -0.498 0.000 0.759 160 S HN 0.784 nan 8.310 nan 0.000 0.531 161 H N -0.370 118.501 119.070 -0.331 0.000 2.755 161 H HA 0.426 4.969 4.556 -0.022 0.000 0.273 161 H C -0.442 174.604 175.328 -0.471 0.000 1.055 161 H CA -0.166 55.740 56.048 -0.236 0.000 1.191 161 H CB 0.609 30.343 29.762 -0.047 0.000 1.536 161 H HN 0.271 nan 8.280 nan 0.000 0.529 162 V N 4.170 123.670 119.914 -0.690 0.000 2.259 162 V HA 0.157 4.264 4.120 -0.022 0.000 0.267 162 V C -0.005 175.679 176.094 -0.682 0.000 1.051 162 V CA -0.497 61.429 62.300 -0.624 0.000 0.830 162 V CB 0.374 31.705 31.823 -0.820 0.000 1.080 162 V HN 0.338 nan 8.190 nan 0.000 0.467 163 H N 3.022 121.920 119.070 -0.287 0.000 2.676 163 H HA 0.531 5.073 4.556 -0.023 0.000 0.352 163 H C -0.814 174.232 175.328 -0.471 0.000 1.193 163 H CA -0.628 55.201 56.048 -0.365 0.000 1.243 163 H CB 1.844 31.191 29.762 -0.692 0.000 1.751 163 H HN 0.334 nan 8.280 nan 0.000 0.567 164 F N 0.445 120.325 119.950 -0.118 0.000 2.377 164 F HA 0.318 4.832 4.527 -0.021 0.000 0.328 164 F C -0.134 175.339 175.800 -0.546 0.000 1.094 164 F CA -0.136 57.775 58.000 -0.148 0.000 1.093 164 F CB 0.609 39.590 39.000 -0.031 0.000 1.214 164 F HN 0.270 nan 8.300 nan 0.000 0.518 165 F N -0.318 119.723 119.950 0.152 0.000 2.599 165 F HA 0.497 5.012 4.527 -0.021 0.000 0.311 165 F C 0.793 176.620 175.800 0.045 0.000 1.076 165 F CA -0.978 57.035 58.000 0.022 0.000 0.937 165 F CB 1.664 40.633 39.000 -0.051 0.000 1.282 165 F HN 0.481 nan 8.300 nan 0.000 0.460 166 A N 0.980 123.917 122.820 0.195 0.000 2.019 166 A HA 0.134 4.441 4.320 -0.022 0.000 0.219 166 A C 0.742 178.395 177.584 0.115 0.000 1.164 166 A CA 1.749 53.852 52.037 0.111 0.000 0.644 166 A CB -0.490 18.557 19.000 0.078 0.000 0.805 166 A HN 0.802 nan 8.150 nan 0.000 0.449 167 S N -4.110 111.675 115.700 0.143 0.000 2.615 167 S HA 0.415 4.872 4.470 -0.022 0.000 0.269 167 S C 0.445 175.093 174.600 0.081 0.000 1.161 167 S CA -0.052 58.210 58.200 0.102 0.000 0.817 167 S CB 0.948 64.191 63.200 0.072 0.000 1.131 167 S HN 0.230 nan 8.310 nan 0.000 0.467 168 V N 1.484 121.431 119.914 0.056 0.000 2.307 168 V HA 0.006 4.113 4.120 -0.022 0.000 0.245 168 V C -0.956 175.136 176.094 -0.002 0.000 1.045 168 V CA 1.913 64.224 62.300 0.019 0.000 1.024 168 V CB -1.747 30.095 31.823 0.032 0.000 0.651 168 V HN 0.727 nan 8.190 nan 0.000 0.449 169 P HA -0.124 nan 4.420 nan 0.000 0.215 169 P C 1.874 179.188 177.300 0.023 0.000 1.157 169 P CA 1.758 64.870 63.100 0.019 0.000 0.868 169 P CB -0.214 31.503 31.700 0.028 0.000 0.788 170 T N -0.423 114.155 114.554 0.039 0.000 2.684 170 T HA -0.192 4.144 4.350 -0.022 0.000 0.267 170 T C 1.881 176.590 174.700 0.015 0.000 1.036 170 T CA 1.873 64.012 62.100 0.066 0.000 1.148 170 T CB -1.027 67.908 68.868 0.111 0.000 0.863 170 T HN 0.053 nan 8.240 nan 0.000 0.436 171 A N 1.242 123.969 122.820 -0.154 0.000 1.933 171 A HA -0.147 4.160 4.320 -0.022 0.000 0.218 171 A C 2.181 179.662 177.584 -0.171 0.000 1.175 171 A CA 1.794 53.487 52.037 -0.573 0.000 0.628 171 A CB -0.555 17.958 19.000 -0.811 0.000 0.814 171 A HN 0.580 nan 8.150 nan 0.000 0.444 172 E N -0.326 119.833 120.200 -0.068 0.000 2.106 172 E HA -0.171 4.165 4.350 -0.022 0.000 0.192 172 E C 1.452 178.071 176.600 0.032 0.000 0.984 172 E CA 1.078 57.475 56.400 -0.006 0.000 0.806 172 E CB -0.124 29.574 29.700 -0.003 0.000 0.750 172 E HN 0.519 nan 8.360 nan 0.000 0.458 173 D N -0.138 120.294 120.400 0.052 0.000 2.117 173 D HA -0.176 4.451 4.640 -0.022 0.000 0.197 173 D C 1.430 177.800 176.300 0.115 0.000 0.987 173 D CA 0.772 54.813 54.000 0.069 0.000 0.829 173 D CB -0.401 40.447 40.800 0.081 0.000 0.961 173 D HN 0.292 nan 8.370 nan 0.000 0.460 174 W N 1.893 123.178 121.300 -0.024 0.000 2.358 174 W HA -0.121 4.528 4.660 -0.020 0.000 0.303 174 W C 2.320 178.897 176.519 0.097 0.000 1.208 174 W CA 2.271 59.652 57.345 0.060 0.000 1.274 174 W CB -0.287 29.222 29.460 0.081 0.000 1.138 174 W HN -0.047 nan 8.180 nan 0.000 0.515 175 A N 0.388 123.300 122.820 0.153 0.000 1.933 175 A HA -0.246 4.060 4.320 -0.022 0.000 0.218 175 A C 2.087 179.590 177.584 -0.134 0.000 1.175 175 A CA 2.596 54.612 52.037 -0.036 0.000 0.628 175 A CB -1.540 17.507 19.000 0.079 0.000 0.814 175 A HN 0.439 nan 8.150 nan 0.000 0.444 176 S N -0.211 115.435 115.700 -0.091 0.000 2.442 176 S HA -0.128 4.329 4.470 -0.022 0.000 0.236 176 S C 1.557 176.046 174.600 -0.186 0.000 1.007 176 S CA 1.465 59.602 58.200 -0.105 0.000 0.965 176 S CB -0.287 62.875 63.200 -0.063 0.000 0.773 176 S HN 0.633 nan 8.310 nan 0.000 0.504 177 K N 0.058 120.274 120.400 -0.307 0.000 2.393 177 K HA 0.127 4.433 4.320 -0.022 0.000 0.193 177 K C 0.209 176.375 176.600 -0.724 0.000 1.026 177 K CA 0.330 56.328 56.287 -0.482 0.000 1.064 177 K CB 0.103 32.283 32.500 -0.534 0.000 0.833 177 K HN 0.548 nan 8.250 nan 0.000 0.521 178 H N 0.570 119.400 119.070 -0.400 0.000 2.562 178 H HA 0.036 4.579 4.556 -0.022 0.000 0.249 178 H C 0.610 175.777 175.328 -0.267 0.000 1.195 178 H CA 0.011 55.820 56.048 -0.398 0.000 0.938 178 H CB 0.578 29.925 29.762 -0.693 0.000 1.891 178 H HN 0.287 nan 8.280 nan 0.000 0.595 179 Q N 0.190 119.918 119.800 -0.119 0.000 2.515 179 Q HA 0.032 4.359 4.340 -0.022 0.000 0.214 179 Q C 1.357 177.323 176.000 -0.057 0.000 0.971 179 Q CA 0.807 56.566 55.803 -0.074 0.000 0.952 179 Q CB 0.072 28.771 28.738 -0.064 0.000 0.999 179 Q HN 0.301 nan 8.270 nan 0.000 0.524 180 G N 0.448 109.210 108.800 -0.063 0.000 2.712 180 G HA2 0.060 4.007 3.960 -0.022 0.000 0.212 180 G HA3 0.060 4.007 3.960 -0.022 0.000 0.212 180 G C 0.118 174.983 174.900 -0.058 0.000 1.142 180 G CA -0.318 44.752 45.100 -0.050 0.000 0.789 180 G HN 0.227 nan 8.290 nan 0.000 0.535 181 L N 1.248 122.421 121.223 -0.084 0.000 2.360 181 L HA 0.299 4.625 4.340 -0.022 0.000 0.276 181 L C 0.266 177.111 176.870 -0.042 0.000 1.121 181 L CA -1.199 53.568 54.840 -0.121 0.000 0.845 181 L CB 1.146 43.087 42.059 -0.196 0.000 1.143 181 L HN 0.126 nan 8.230 nan 0.000 0.452 182 E N 2.957 123.146 120.200 -0.019 0.000 2.383 182 E HA 0.345 4.682 4.350 -0.022 0.000 0.257 182 E C 1.054 177.694 176.600 0.066 0.000 1.079 182 E CA 0.882 57.295 56.400 0.022 0.000 0.934 182 E CB -0.139 29.578 29.700 0.029 0.000 0.978 182 E HN 0.739 nan 8.360 nan 0.000 0.462 183 G N 4.018 112.862 108.800 0.072 0.000 2.176 183 G HA2 -0.301 3.645 3.960 -0.022 0.000 0.252 183 G HA3 -0.301 3.645 3.960 -0.022 0.000 0.252 183 G C -0.042 174.991 174.900 0.222 0.000 1.024 183 G CA 0.100 45.281 45.100 0.135 0.000 0.755 183 G HN 0.613 nan 8.290 nan 0.000 0.507 184 L N 0.627 121.927 121.223 0.129 0.000 2.499 184 L HA 0.591 4.918 4.340 -0.022 0.000 0.273 184 L C 0.449 177.390 176.870 0.119 0.000 1.195 184 L CA 0.933 55.842 54.840 0.115 0.000 0.882 184 L CB 0.538 42.632 42.059 0.058 0.000 1.133 184 L HN 1.198 nan 8.230 nan 0.000 0.483 185 A N 5.893 128.764 122.820 0.086 0.000 2.572 185 A HA 0.763 5.070 4.320 -0.022 0.000 0.295 185 A C -1.387 176.193 177.584 -0.007 0.000 1.072 185 A CA -0.657 51.405 52.037 0.042 0.000 0.691 185 A CB 1.203 20.229 19.000 0.043 0.000 1.291 185 A HN 0.494 nan 8.150 nan 0.000 0.404 186 I N 2.400 122.967 120.570 -0.005 0.000 2.378 186 I HA 0.548 4.704 4.170 -0.022 0.000 0.291 186 I C 0.049 176.155 176.117 -0.017 0.000 0.992 186 I CA -0.504 60.780 61.300 -0.026 0.000 1.154 186 I CB 0.998 38.969 38.000 -0.048 0.000 1.315 186 I HN 0.643 nan 8.210 nan 0.000 0.448 187 V N 3.024 122.930 119.914 -0.013 0.000 3.074 187 V HA 0.773 4.880 4.120 -0.022 0.000 0.314 187 V C 0.241 176.370 176.094 0.057 0.000 1.117 187 V CA -0.835 61.475 62.300 0.017 0.000 1.014 187 V CB 1.598 33.420 31.823 -0.000 0.000 1.057 187 V HN 0.803 nan 8.190 nan 0.000 0.438 188 S N 0.764 116.517 115.700 0.089 0.000 2.600 188 S HA 0.249 4.705 4.470 -0.022 0.000 0.265 188 S C 0.964 175.647 174.600 0.138 0.000 1.325 188 S CA 0.351 58.631 58.200 0.134 0.000 1.002 188 S CB 1.371 64.679 63.200 0.180 0.000 0.921 188 S HN 1.501 nan 8.310 nan 0.000 0.554 189 V N 1.563 121.556 119.914 0.132 0.000 2.626 189 V HA -0.131 3.975 4.120 -0.022 0.000 0.252 189 V C 2.227 178.340 176.094 0.032 0.000 1.067 189 V CA 1.661 64.013 62.300 0.087 0.000 1.081 189 V CB -1.195 30.669 31.823 0.068 0.000 0.686 189 V HN 0.931 nan 8.190 nan 0.000 0.468 190 H N 0.117 119.261 119.070 0.124 0.000 2.326 190 H HA -0.108 4.435 4.556 -0.021 0.000 0.301 190 H C 2.281 177.709 175.328 0.168 0.000 1.081 190 H CA 1.938 58.070 56.048 0.140 0.000 1.334 190 H CB -0.022 29.793 29.762 0.088 0.000 1.385 190 H HN 0.583 nan 8.280 nan 0.000 0.504 191 E N 0.754 121.094 120.200 0.233 0.000 2.110 191 E HA -0.108 4.229 4.350 -0.022 0.000 0.193 191 E C 2.439 179.111 176.600 0.120 0.000 0.988 191 E CA 0.769 57.261 56.400 0.153 0.000 0.804 191 E CB 0.007 29.771 29.700 0.106 0.000 0.745 191 E HN 0.379 nan 8.360 nan 0.000 0.458 192 A N 0.903 123.790 122.820 0.112 0.000 1.898 192 A HA -0.166 4.140 4.320 -0.022 0.000 0.216 192 A C 1.950 179.595 177.584 0.102 0.000 1.181 192 A CA 0.921 52.998 52.037 0.066 0.000 0.620 192 A CB -0.622 18.402 19.000 0.040 0.000 0.819 192 A HN 0.313 nan 8.150 nan 0.000 0.442 193 F N 1.180 121.146 119.950 0.027 0.000 2.146 193 F HA 0.012 4.525 4.527 -0.022 0.000 0.298 193 F C 2.299 178.136 175.800 0.060 0.000 1.096 193 F CA 1.379 59.400 58.000 0.036 0.000 1.275 193 F CB -0.647 38.367 39.000 0.024 0.000 1.008 193 F HN 0.205 nan 8.300 nan 0.000 0.480 194 G N 0.676 109.533 108.800 0.096 0.000 2.422 194 G HA2 -0.278 3.668 3.960 -0.022 0.000 0.218 194 G HA3 -0.278 3.668 3.960 -0.022 0.000 0.218 194 G C 1.805 176.694 174.900 -0.017 0.000 1.146 194 G CA 0.900 46.013 45.100 0.022 0.000 0.769 194 G HN 0.494 nan 8.290 nan 0.000 0.547 195 L N 0.651 121.884 121.223 0.017 0.000 2.046 195 L HA 0.040 4.366 4.340 -0.022 0.000 0.208 195 L C 2.863 179.749 176.870 0.027 0.000 1.077 195 L CA 1.739 56.605 54.840 0.043 0.000 0.747 195 L CB -0.570 41.515 42.059 0.043 0.000 0.896 195 L HN 0.266 nan 8.230 nan 0.000 0.432 196 G N -1.075 107.684 108.800 -0.068 0.000 2.418 196 G HA2 -0.279 3.668 3.960 -0.022 0.000 0.217 196 G HA3 -0.279 3.668 3.960 -0.022 0.000 0.217 196 G C 1.390 176.246 174.900 -0.074 0.000 1.158 196 G CA 0.687 45.735 45.100 -0.086 0.000 0.771 196 G HN 0.508 nan 8.290 nan 0.000 0.545 197 Q N -0.230 119.432 119.800 -0.231 0.000 2.124 197 Q HA -0.074 4.253 4.340 -0.022 0.000 0.202 197 Q C 2.494 178.470 176.000 -0.039 0.000 0.977 197 Q CA 1.035 56.731 55.803 -0.178 0.000 0.850 197 Q CB -0.041 28.562 28.738 -0.225 0.000 0.901 197 Q HN 0.383 nan 8.270 nan 0.000 0.429 198 E N 0.241 120.457 120.200 0.027 0.000 2.072 198 E HA -0.135 4.202 4.350 -0.022 0.000 0.190 198 E C 1.686 178.405 176.600 0.198 0.000 0.982 198 E CA 0.576 57.038 56.400 0.103 0.000 0.803 198 E CB -0.247 29.543 29.700 0.151 0.000 0.755 198 E HN 0.292 nan 8.360 nan 0.000 0.453 199 F N 2.941 122.927 119.950 0.061 0.000 2.069 199 F HA -0.238 4.275 4.527 -0.023 0.000 0.298 199 F C 1.857 177.689 175.800 0.054 0.000 1.113 199 F CA 1.578 59.616 58.000 0.064 0.000 1.214 199 F CB -0.295 38.711 39.000 0.010 0.000 0.978 199 F HN -0.043 nan 8.300 nan 0.000 0.474 200 N N 0.640 119.350 118.700 0.017 0.000 2.069 200 N HA -0.221 4.506 4.740 -0.022 0.000 0.191 200 N C 2.085 177.501 175.510 -0.157 0.000 1.031 200 N CA 1.538 54.526 53.050 -0.102 0.000 0.852 200 N CB -0.648 37.851 38.487 0.020 0.000 1.018 200 N HN 0.362 nan 8.380 nan 0.000 0.423 201 R N 0.022 120.449 120.500 -0.122 0.000 2.096 201 R HA -0.136 4.191 4.340 -0.022 0.000 0.240 201 R C 1.899 178.065 176.300 -0.223 0.000 1.139 201 R CA 1.664 57.660 56.100 -0.173 0.000 0.952 201 R CB -0.228 29.947 30.300 -0.209 0.000 0.854 201 R HN 0.435 nan 8.270 nan 0.000 0.436 202 H N -0.639 118.335 119.070 -0.159 0.000 2.389 202 H HA -0.105 4.438 4.556 -0.022 0.000 0.299 202 H C 1.797 176.986 175.328 -0.231 0.000 1.081 202 H CA 1.409 57.357 56.048 -0.166 0.000 1.345 202 H CB 0.066 29.741 29.762 -0.145 0.000 1.393 202 H HN 0.137 nan 8.280 nan 0.000 0.520 203 L N 0.479 121.535 121.223 -0.279 0.000 2.046 203 L HA -0.143 4.184 4.340 -0.022 0.000 0.208 203 L C 1.717 178.486 176.870 -0.168 0.000 1.077 203 L CA 1.415 56.055 54.840 -0.334 0.000 0.747 203 L CB -0.400 41.304 42.059 -0.592 0.000 0.896 203 L HN 0.269 nan 8.230 nan 0.000 0.432 204 L N -1.080 120.057 121.223 -0.143 0.000 2.083 204 L HA -0.231 4.096 4.340 -0.022 0.000 0.209 204 L C 2.588 179.419 176.870 -0.065 0.000 1.083 204 L CA 1.368 56.154 54.840 -0.089 0.000 0.752 204 L CB -0.754 41.257 42.059 -0.080 0.000 0.899 204 L HN 0.413 nan 8.230 nan 0.000 0.433 205 Q N -0.381 119.379 119.800 -0.066 0.000 2.119 205 Q HA -0.172 4.155 4.340 -0.022 0.000 0.201 205 Q C 2.208 178.195 176.000 -0.021 0.000 0.972 205 Q CA 1.996 57.775 55.803 -0.039 0.000 0.847 205 Q CB -0.246 28.473 28.738 -0.032 0.000 0.903 205 Q HN 0.599 nan 8.270 nan 0.000 0.433 206 T N -1.915 112.625 114.554 -0.024 0.000 3.072 206 T HA 0.036 4.373 4.350 -0.022 0.000 0.266 206 T C 0.809 175.507 174.700 -0.002 0.000 1.127 206 T CA 0.075 62.169 62.100 -0.011 0.000 1.107 206 T CB 0.000 68.858 68.868 -0.017 0.000 0.910 206 T HN 0.009 nan 8.240 nan 0.000 0.513 207 M N 2.328 121.922 119.600 -0.010 0.000 2.227 207 M HA 0.423 4.889 4.480 -0.022 0.000 0.316 207 M C 0.525 176.834 176.300 0.016 0.000 1.144 207 M CA -0.560 54.744 55.300 0.006 0.000 1.121 207 M CB 1.386 33.979 32.600 -0.010 0.000 1.440 207 M HN 0.377 nan 8.290 nan 0.000 0.473 208 S N 0.000 115.722 115.700 0.036 0.000 2.498 208 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 208 S CA 0.000 58.222 58.200 0.037 0.000 1.107 208 S CB 0.000 63.228 63.200 0.046 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517