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 2zme_1_B DATA FIRST_RESID 172 DATA SEQUENCE KNISEAFEDL SKLMIKAKEM VELSKSIANK IKDKQGDITE DETIRFKSYL DATA SEQUENCE LSMGIANPVT RETYGSGTQY HMQLAKQLAG ILQVPLEERG GIMSLTEVYC DATA SEQUENCE LVNRARGMEL LSPEDLVNAC KMLEALKLPL RLRVFDSGVM VIELQSHKEE DATA SEQUENCE EMVASALETV SEKGSLTSEE FAKLVGMSVL LAKERLLLAE KMGHLCRDDS DATA SEQUENCE VEGLRFYPNL FMTQS 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 172 K HA 0.000 nan 4.320 nan 0.000 0.191 172 K C 0.000 176.613 176.600 0.022 0.000 0.988 172 K CA 0.000 56.301 56.287 0.023 0.000 0.838 172 K CB 0.000 32.509 32.500 0.015 0.000 1.064 173 N N 0.574 119.287 118.700 0.022 0.000 2.622 173 N HA 0.103 4.837 4.740 -0.009 0.000 0.213 173 N C 1.523 177.051 175.510 0.030 0.000 1.037 173 N CA 1.139 54.196 53.050 0.011 0.000 0.999 173 N CB 0.013 38.500 38.487 -0.000 0.000 1.342 173 N HN 0.043 nan 8.380 nan 0.000 0.465 174 I N 1.067 121.668 120.570 0.051 0.000 2.231 174 I HA -0.332 3.833 4.170 -0.009 0.000 0.251 174 I C 1.985 178.222 176.117 0.200 0.000 1.076 174 I CA 1.725 63.089 61.300 0.106 0.000 1.347 174 I CB -1.319 36.736 38.000 0.091 0.000 1.038 174 I HN 0.097 nan 8.210 nan 0.000 0.429 175 S N 0.047 115.836 115.700 0.148 0.000 2.297 175 S HA 0.005 4.470 4.470 -0.009 0.000 0.200 175 S C 1.838 176.542 174.600 0.172 0.000 1.011 175 S CA 0.479 58.790 58.200 0.184 0.000 0.938 175 S CB -0.940 62.319 63.200 0.099 0.000 0.924 175 S HN 0.392 nan 8.310 nan 0.000 0.504 176 E N 2.296 122.547 120.200 0.085 0.000 2.196 176 E HA -0.304 4.041 4.350 -0.009 0.000 0.222 176 E C 2.076 178.693 176.600 0.028 0.000 1.072 176 E CA 2.005 58.434 56.400 0.049 0.000 0.902 176 E CB -1.039 28.673 29.700 0.020 0.000 0.780 176 E HN 0.606 nan 8.360 nan 0.000 0.467 177 A N -0.723 122.076 122.820 -0.035 0.000 1.940 177 A HA -0.254 4.061 4.320 -0.009 0.000 0.221 177 A C 2.186 179.648 177.584 -0.202 0.000 1.190 177 A CA 2.074 54.015 52.037 -0.161 0.000 0.647 177 A CB -1.106 17.721 19.000 -0.288 0.000 0.821 177 A HN 0.395 nan 8.150 nan 0.000 0.457 178 F N -0.248 119.703 119.950 0.001 0.000 2.113 178 F HA -0.104 4.421 4.527 -0.004 0.000 0.297 178 F C 2.548 178.348 175.800 0.001 0.000 1.103 178 F CA 1.608 59.608 58.000 0.001 0.000 1.248 178 F CB -0.385 38.615 39.000 0.001 0.000 0.999 178 F HN 0.266 nan 8.300 nan 0.000 0.475 179 E N 0.531 120.838 120.200 0.178 0.000 2.033 179 E HA -0.275 4.069 4.350 -0.009 0.000 0.199 179 E C 1.745 178.379 176.600 0.058 0.000 1.011 179 E CA 2.047 58.506 56.400 0.098 0.000 0.815 179 E CB -0.530 29.213 29.700 0.072 0.000 0.755 179 E HN 0.406 nan 8.360 nan 0.000 0.451 180 D N 0.880 121.299 120.400 0.031 0.000 2.190 180 D HA -0.169 4.465 4.640 -0.009 0.000 0.200 180 D C 1.922 178.225 176.300 0.005 0.000 0.992 180 D CA 0.641 54.646 54.000 0.008 0.000 0.854 180 D CB -0.162 40.631 40.800 -0.011 0.000 0.936 180 D HN 0.073 nan 8.370 nan 0.000 0.462 181 L N -0.068 121.158 121.223 0.004 0.000 1.961 181 L HA -0.220 4.114 4.340 -0.009 0.000 0.210 181 L C 2.358 179.243 176.870 0.025 0.000 1.072 181 L CA 1.278 56.119 54.840 0.002 0.000 0.749 181 L CB -0.383 41.674 42.059 -0.003 0.000 0.889 181 L HN 0.023 nan 8.230 nan 0.000 0.432 182 S N -0.699 115.030 115.700 0.049 0.000 2.374 182 S HA -0.212 4.252 4.470 -0.009 0.000 0.227 182 S C 1.963 176.580 174.600 0.029 0.000 1.037 182 S CA 1.288 59.514 58.200 0.044 0.000 1.024 182 S CB -0.096 63.136 63.200 0.054 0.000 0.861 182 S HN 0.279 nan 8.310 nan 0.000 0.456 183 K N 1.011 121.427 120.400 0.026 0.000 2.001 183 K HA -0.091 4.224 4.320 -0.009 0.000 0.214 183 K C 2.087 178.695 176.600 0.014 0.000 1.050 183 K CA 1.153 57.452 56.287 0.018 0.000 0.934 183 K CB -1.110 31.399 32.500 0.016 0.000 0.718 183 K HN 0.392 nan 8.250 nan 0.000 0.443 184 L N 0.598 121.827 121.223 0.010 0.000 2.189 184 L HA -0.219 4.116 4.340 -0.009 0.000 0.214 184 L C 2.225 179.100 176.870 0.008 0.000 1.097 184 L CA 1.135 55.978 54.840 0.006 0.000 0.764 184 L CB -0.041 42.017 42.059 -0.002 0.000 0.900 184 L HN 0.236 nan 8.230 nan 0.000 0.436 185 M N -1.053 118.554 119.600 0.012 0.000 2.276 185 M HA -0.093 4.382 4.480 -0.009 0.000 0.262 185 M C 2.275 178.584 176.300 0.014 0.000 1.098 185 M CA 0.977 56.285 55.300 0.013 0.000 1.167 185 M CB -0.740 31.871 32.600 0.018 0.000 1.337 185 M HN 0.093 nan 8.290 nan 0.000 0.446 186 I N 0.732 121.312 120.570 0.017 0.000 2.121 186 I HA -0.392 3.773 4.170 -0.009 0.000 0.243 186 I C 2.161 178.288 176.117 0.017 0.000 1.047 186 I CA 1.835 63.145 61.300 0.017 0.000 1.308 186 I CB -1.149 36.861 38.000 0.016 0.000 1.015 186 I HN 0.241 nan 8.210 nan 0.000 0.410 187 K N 0.731 121.141 120.400 0.017 0.000 2.044 187 K HA -0.159 4.155 4.320 -0.009 0.000 0.210 187 K C 2.149 178.764 176.600 0.025 0.000 1.049 187 K CA 1.985 58.284 56.287 0.020 0.000 0.927 187 K CB -0.667 31.843 32.500 0.017 0.000 0.713 187 K HN 0.461 nan 8.250 nan 0.000 0.443 188 A N 0.403 123.235 122.820 0.020 0.000 1.930 188 A HA -0.120 4.195 4.320 -0.009 0.000 0.215 188 A C 2.018 179.612 177.584 0.017 0.000 1.176 188 A CA 1.423 53.472 52.037 0.020 0.000 0.632 188 A CB -0.397 18.608 19.000 0.008 0.000 0.819 188 A HN 0.263 nan 8.150 nan 0.000 0.445 189 K N -0.201 120.208 120.400 0.014 0.000 2.107 189 K HA -0.258 4.056 4.320 -0.009 0.000 0.211 189 K C 1.767 178.380 176.600 0.022 0.000 1.049 189 K CA 1.924 58.219 56.287 0.014 0.000 0.927 189 K CB -0.088 32.420 32.500 0.014 0.000 0.714 189 K HN 0.480 nan 8.250 nan 0.000 0.452 190 E N 0.170 120.388 120.200 0.029 0.000 2.106 190 E HA -0.198 4.146 4.350 -0.009 0.000 0.192 190 E C 1.919 178.555 176.600 0.060 0.000 0.984 190 E CA 1.055 57.479 56.400 0.039 0.000 0.806 190 E CB -0.306 29.415 29.700 0.036 0.000 0.750 190 E HN 0.302 nan 8.360 nan 0.000 0.458 191 M N 0.574 120.215 119.600 0.068 0.000 2.149 191 M HA -0.128 4.347 4.480 -0.009 0.000 0.261 191 M C 2.097 178.447 176.300 0.083 0.000 1.064 191 M CA 0.952 56.321 55.300 0.116 0.000 1.102 191 M CB -0.116 32.544 32.600 0.101 0.000 1.369 191 M HN -0.075 nan 8.290 nan 0.000 0.408 192 V N -0.680 119.249 119.914 0.025 0.000 2.488 192 V HA -0.198 3.916 4.120 -0.009 0.000 0.246 192 V C 1.972 178.082 176.094 0.026 0.000 1.046 192 V CA 1.667 63.963 62.300 -0.007 0.000 1.053 192 V CB -0.846 30.964 31.823 -0.021 0.000 0.679 192 V HN 0.466 nan 8.190 nan 0.000 0.458 193 E N 0.360 120.584 120.200 0.041 0.000 2.031 193 E HA -0.161 4.184 4.350 -0.009 0.000 0.193 193 E C 0.900 177.539 176.600 0.065 0.000 0.994 193 E CA 0.988 57.414 56.400 0.043 0.000 0.800 193 E CB -0.112 29.610 29.700 0.036 0.000 0.752 193 E HN 0.319 nan 8.360 nan 0.000 0.447 194 L N 0.972 122.251 121.223 0.093 0.000 2.934 194 L HA 0.089 4.423 4.340 -0.009 0.000 0.233 194 L C 0.573 177.568 176.870 0.208 0.000 1.358 194 L CA 0.334 55.243 54.840 0.116 0.000 1.233 194 L CB 0.102 42.217 42.059 0.093 0.000 1.594 194 L HN 0.055 nan 8.230 nan 0.000 0.439 195 S N -2.692 113.127 115.700 0.198 0.000 2.658 195 S HA 0.031 4.495 4.470 -0.009 0.000 0.277 195 S C 1.523 176.285 174.600 0.270 0.000 1.078 195 S CA -0.210 58.177 58.200 0.311 0.000 1.124 195 S CB -0.014 63.261 63.200 0.125 0.000 1.016 195 S HN 0.439 nan 8.310 nan 0.000 0.543 196 K N 2.108 122.590 120.400 0.136 0.000 2.228 196 K HA 0.203 4.518 4.320 -0.009 0.000 0.202 196 K C 1.790 178.417 176.600 0.045 0.000 1.051 196 K CA 1.357 57.699 56.287 0.092 0.000 0.960 196 K CB -0.466 32.062 32.500 0.047 0.000 0.743 196 K HN 0.238 nan 8.250 nan 0.000 0.458 197 S N 2.336 118.065 115.700 0.049 0.000 2.353 197 S HA -0.102 4.362 4.470 -0.009 0.000 0.222 197 S C 1.960 176.544 174.600 -0.028 0.000 1.035 197 S CA 1.405 59.613 58.200 0.013 0.000 1.025 197 S CB -0.407 62.812 63.200 0.031 0.000 0.902 197 S HN 0.252 nan 8.310 nan 0.000 0.440 198 I N 1.977 122.541 120.570 -0.010 0.000 2.567 198 I HA -0.150 4.014 4.170 -0.009 0.000 0.257 198 I C 2.525 178.431 176.117 -0.351 0.000 1.184 198 I CA 1.166 62.373 61.300 -0.156 0.000 1.451 198 I CB -1.343 36.588 38.000 -0.114 0.000 1.089 198 I HN 0.273 nan 8.210 nan 0.000 0.441 199 A N 0.828 123.521 122.820 -0.212 0.000 1.935 199 A HA -0.119 4.195 4.320 -0.009 0.000 0.214 199 A C 2.163 179.610 177.584 -0.229 0.000 1.178 199 A CA 0.931 52.825 52.037 -0.238 0.000 0.640 199 A CB -0.683 18.293 19.000 -0.040 0.000 0.825 199 A HN 0.404 nan 8.150 nan 0.000 0.447 200 N N -0.205 118.410 118.700 -0.141 0.000 2.104 200 N HA -0.136 4.598 4.740 -0.009 0.000 0.190 200 N C 1.071 176.496 175.510 -0.141 0.000 1.024 200 N CA 0.835 53.811 53.050 -0.123 0.000 0.853 200 N CB -0.082 38.364 38.487 -0.069 0.000 1.008 200 N HN 0.288 nan 8.380 nan 0.000 0.424 201 K N 1.885 122.198 120.400 -0.146 0.000 3.358 201 K HA 0.009 4.323 4.320 -0.009 0.000 0.297 201 K C -0.567 175.923 176.600 -0.182 0.000 1.064 201 K CA 0.277 56.483 56.287 -0.136 0.000 1.144 201 K CB -0.750 31.681 32.500 -0.115 0.000 1.289 201 K HN 0.342 nan 8.250 nan 0.000 0.372 202 I N -0.083 120.351 120.570 -0.226 0.000 2.787 202 I HA 0.189 4.354 4.170 -0.009 0.000 0.275 202 I C 0.272 176.276 176.117 -0.188 0.000 1.371 202 I CA -0.786 60.372 61.300 -0.236 0.000 0.949 202 I CB 1.160 38.922 38.000 -0.396 0.000 1.407 202 I HN -0.224 nan 8.210 nan 0.000 0.557 203 K N 1.098 121.478 120.400 -0.034 0.000 2.365 203 K HA 0.105 4.419 4.320 -0.009 0.000 0.197 203 K C 0.025 176.710 176.600 0.142 0.000 1.042 203 K CA 0.417 56.726 56.287 0.037 0.000 0.987 203 K CB -0.046 32.463 32.500 0.015 0.000 0.779 203 K HN 0.590 nan 8.250 nan 0.000 0.484 204 D N 1.251 121.760 120.400 0.181 0.000 2.478 204 D HA -0.053 4.582 4.640 -0.009 0.000 0.234 204 D C 1.274 177.659 176.300 0.142 0.000 1.154 204 D CA 0.583 54.678 54.000 0.158 0.000 0.874 204 D CB 0.712 41.597 40.800 0.142 0.000 1.198 204 D HN -0.159 nan 8.370 nan 0.000 0.455 205 K N 0.810 121.236 120.400 0.043 0.000 2.244 205 K HA 0.046 4.361 4.320 -0.009 0.000 0.200 205 K C 0.650 177.211 176.600 -0.064 0.000 1.052 205 K CA 0.415 56.703 56.287 0.002 0.000 0.980 205 K CB 0.203 32.708 32.500 0.009 0.000 0.838 205 K HN 0.460 nan 8.250 nan 0.000 0.481 206 Q N -0.092 119.666 119.800 -0.070 0.000 2.298 206 Q HA 0.515 4.849 4.340 -0.009 0.000 0.181 206 Q C 0.101 176.027 176.000 -0.123 0.000 1.004 206 Q CA -0.531 55.224 55.803 -0.080 0.000 1.050 206 Q CB 1.093 29.805 28.738 -0.044 0.000 1.254 206 Q HN 0.216 nan 8.270 nan 0.000 0.531 207 G N 0.189 108.936 108.800 -0.088 0.000 1.885 207 G HA2 0.341 4.295 3.960 -0.009 0.000 0.309 207 G HA3 0.341 4.295 3.960 -0.009 0.000 0.309 207 G C -1.007 173.862 174.900 -0.053 0.000 1.751 207 G CA -0.201 44.847 45.100 -0.087 0.000 0.949 207 G HN 0.477 nan 8.290 nan 0.000 0.564 208 D N 1.524 121.903 120.400 -0.035 0.000 2.750 208 D HA 0.255 4.889 4.640 -0.009 0.000 0.142 208 D C 0.477 176.769 176.300 -0.012 0.000 1.370 208 D CA -0.130 53.857 54.000 -0.022 0.000 1.563 208 D CB -0.036 40.753 40.800 -0.018 0.000 1.697 208 D HN 0.401 nan 8.370 nan 0.000 0.188 209 I N 2.250 122.816 120.570 -0.007 0.000 2.533 209 I HA 0.168 4.333 4.170 -0.009 0.000 0.284 209 I C 0.247 176.366 176.117 0.005 0.000 1.109 209 I CA -0.061 61.239 61.300 -0.000 0.000 1.412 209 I CB 1.039 39.039 38.000 0.001 0.000 1.396 209 I HN 0.093 nan 8.210 nan 0.000 0.543 210 T N 5.551 120.111 114.554 0.010 0.000 2.923 210 T HA -0.046 4.299 4.350 -0.009 0.000 0.304 210 T C 0.217 174.931 174.700 0.023 0.000 1.044 210 T CA 0.100 62.211 62.100 0.019 0.000 1.141 210 T CB 0.472 69.354 68.868 0.023 0.000 1.023 210 T HN 0.617 nan 8.240 nan 0.000 0.533 211 E N 0.840 121.059 120.200 0.032 0.000 2.446 211 E HA 0.215 4.560 4.350 -0.009 0.000 0.251 211 E C 0.407 177.034 176.600 0.045 0.000 1.087 211 E CA -0.618 55.803 56.400 0.036 0.000 0.937 211 E CB 0.885 30.610 29.700 0.040 0.000 1.254 211 E HN 0.817 nan 8.360 nan 0.000 0.479 212 D N -0.845 119.583 120.400 0.046 0.000 2.335 212 D HA -0.028 4.606 4.640 -0.009 0.000 0.284 212 D C 0.781 177.115 176.300 0.057 0.000 1.096 212 D CA 0.243 54.272 54.000 0.049 0.000 0.844 212 D CB -0.101 40.720 40.800 0.036 0.000 1.454 212 D HN 0.369 nan 8.370 nan 0.000 0.526 213 E N 1.099 121.331 120.200 0.053 0.000 2.077 213 E HA -0.150 4.195 4.350 -0.009 0.000 0.193 213 E C 2.111 178.766 176.600 0.092 0.000 0.989 213 E CA 2.484 58.916 56.400 0.054 0.000 0.800 213 E CB -0.298 29.423 29.700 0.034 0.000 0.746 213 E HN 0.498 nan 8.360 nan 0.000 0.452 214 T N 0.104 114.723 114.554 0.109 0.000 2.788 214 T HA -0.162 4.182 4.350 -0.009 0.000 0.268 214 T C 2.016 176.835 174.700 0.199 0.000 1.044 214 T CA 0.930 63.136 62.100 0.177 0.000 1.139 214 T CB -0.504 68.463 68.868 0.165 0.000 0.867 214 T HN 0.053 nan 8.240 nan 0.000 0.454 215 I N 1.402 122.051 120.570 0.131 0.000 2.145 215 I HA -0.280 3.884 4.170 -0.009 0.000 0.244 215 I C 3.126 179.313 176.117 0.116 0.000 1.075 215 I CA 1.665 63.030 61.300 0.107 0.000 1.332 215 I CB -0.298 37.746 38.000 0.074 0.000 1.033 215 I HN 0.216 nan 8.210 nan 0.000 0.410 216 R N -0.064 120.511 120.500 0.124 0.000 2.081 216 R HA -0.192 4.142 4.340 -0.009 0.000 0.235 216 R C 2.359 178.779 176.300 0.200 0.000 1.131 216 R CA 1.723 57.897 56.100 0.123 0.000 0.960 216 R CB -1.041 29.316 30.300 0.095 0.000 0.856 216 R HN 0.359 nan 8.270 nan 0.000 0.436 217 F N 3.165 123.169 119.950 0.089 0.000 2.065 217 F HA -0.286 4.237 4.527 -0.007 0.000 0.298 217 F C 2.240 178.133 175.800 0.155 0.000 1.112 217 F CA 1.571 59.660 58.000 0.147 0.000 1.212 217 F CB 0.052 39.120 39.000 0.112 0.000 0.975 217 F HN -0.122 nan 8.300 nan 0.000 0.476 218 K N 0.715 121.130 120.400 0.025 0.000 2.001 218 K HA -0.220 4.095 4.320 -0.009 0.000 0.214 218 K C 2.152 178.693 176.600 -0.098 0.000 1.050 218 K CA 1.864 58.085 56.287 -0.111 0.000 0.934 218 K CB -1.734 30.773 32.500 0.012 0.000 0.718 218 K HN 0.460 nan 8.250 nan 0.000 0.443 219 S N 0.867 116.564 115.700 -0.005 0.000 2.440 219 S HA -0.200 4.264 4.470 -0.009 0.000 0.238 219 S C 2.039 176.657 174.600 0.029 0.000 1.010 219 S CA 0.870 59.064 58.200 -0.010 0.000 0.972 219 S CB -0.659 62.545 63.200 0.007 0.000 0.774 219 S HN 0.316 nan 8.310 nan 0.000 0.501 220 Y N 2.862 123.089 120.300 -0.122 0.000 2.070 220 Y HA -0.057 4.486 4.550 -0.012 0.000 0.280 220 Y C 1.960 177.750 175.900 -0.184 0.000 1.148 220 Y CA 1.211 59.231 58.100 -0.132 0.000 1.125 220 Y CB -0.983 37.408 38.460 -0.115 0.000 0.975 220 Y HN 0.262 nan 8.280 nan 0.000 0.492 221 L N -0.840 120.128 121.223 -0.425 0.000 2.083 221 L HA -0.213 4.122 4.340 -0.009 0.000 0.209 221 L C 2.483 179.193 176.870 -0.267 0.000 1.083 221 L CA 0.996 55.537 54.840 -0.498 0.000 0.752 221 L CB -0.812 40.928 42.059 -0.532 0.000 0.899 221 L HN 0.264 nan 8.230 nan 0.000 0.433 222 L N -0.443 120.673 121.223 -0.179 0.000 1.989 222 L HA -0.210 4.125 4.340 -0.009 0.000 0.211 222 L C 2.648 179.446 176.870 -0.121 0.000 1.071 222 L CA 1.807 56.572 54.840 -0.124 0.000 0.749 222 L CB -0.578 41.404 42.059 -0.128 0.000 0.890 222 L HN 0.083 nan 8.230 nan 0.000 0.431 223 S N -1.223 114.415 115.700 -0.103 0.000 2.440 223 S HA -0.121 4.343 4.470 -0.009 0.000 0.238 223 S C 1.635 176.193 174.600 -0.070 0.000 1.010 223 S CA 1.184 59.341 58.200 -0.072 0.000 0.972 223 S CB -0.202 62.990 63.200 -0.014 0.000 0.774 223 S HN 0.337 nan 8.310 nan 0.000 0.501 224 M N -0.187 119.340 119.600 -0.122 0.000 2.333 224 M HA 0.235 4.710 4.480 -0.009 0.000 0.257 224 M C 1.372 177.591 176.300 -0.135 0.000 1.078 224 M CA 0.186 55.400 55.300 -0.144 0.000 1.005 224 M CB -0.526 31.902 32.600 -0.286 0.000 1.444 224 M HN 0.380 nan 8.290 nan 0.000 0.496 225 G N 1.748 110.481 108.800 -0.112 0.000 2.258 225 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.274 225 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.274 225 G C 0.593 175.435 174.900 -0.096 0.000 1.021 225 G CA 0.669 45.719 45.100 -0.083 0.000 0.798 225 G HN 0.554 nan 8.290 nan 0.000 0.507 226 I N 0.020 120.501 120.570 -0.148 0.000 4.154 226 I HA 0.422 4.586 4.170 -0.009 0.000 0.334 226 I C 1.861 177.885 176.117 -0.156 0.000 1.371 226 I CA 0.179 61.390 61.300 -0.149 0.000 1.110 226 I CB 0.478 38.356 38.000 -0.203 0.000 1.085 226 I HN 0.304 nan 8.210 nan 0.000 0.398 227 A N 3.831 126.556 122.820 -0.159 0.000 2.620 227 A HA -0.172 4.143 4.320 -0.009 0.000 0.314 227 A C 0.365 177.909 177.584 -0.068 0.000 1.637 227 A CA 1.223 53.191 52.037 -0.115 0.000 1.300 227 A CB -1.554 17.419 19.000 -0.044 0.000 0.754 227 A HN 0.783 nan 8.150 nan 0.000 0.446 228 N N 1.323 119.975 118.700 -0.081 0.000 2.926 228 N HA 0.107 4.842 4.740 -0.009 0.000 0.201 228 N C -3.121 172.391 175.510 0.003 0.000 1.419 228 N CA -0.968 52.066 53.050 -0.026 0.000 0.838 228 N CB 0.771 39.245 38.487 -0.021 0.000 1.534 228 N HN 0.255 nan 8.380 nan 0.000 0.569 229 P HA 0.064 nan 4.420 nan 0.000 0.261 229 P C 1.193 178.545 177.300 0.086 0.000 1.650 229 P CA -0.132 63.031 63.100 0.104 0.000 0.846 229 P CB 0.103 31.902 31.700 0.165 0.000 1.758 230 V N 0.493 120.439 119.914 0.054 0.000 3.099 230 V HA -0.167 3.948 4.120 -0.009 0.000 0.269 230 V C 1.834 177.962 176.094 0.056 0.000 1.150 230 V CA 2.544 64.871 62.300 0.045 0.000 1.165 230 V CB -1.436 30.403 31.823 0.026 0.000 0.756 230 V HN 0.486 nan 8.190 nan 0.000 0.527 231 T N -4.211 110.388 114.554 0.075 0.000 3.186 231 T HA 0.217 4.561 4.350 -0.009 0.000 0.292 231 T C 0.736 175.516 174.700 0.134 0.000 0.915 231 T CA -0.451 61.701 62.100 0.086 0.000 0.902 231 T CB 0.138 69.041 68.868 0.058 0.000 1.192 231 T HN 0.386 nan 8.240 nan 0.000 0.563 232 R N 1.102 121.696 120.500 0.156 0.000 2.865 232 R HA 0.477 4.812 4.340 -0.009 0.000 0.370 232 R C 1.256 177.715 176.300 0.264 0.000 1.168 232 R CA -0.152 56.098 56.100 0.250 0.000 1.058 232 R CB 0.342 30.749 30.300 0.179 0.000 1.419 232 R HN 0.295 nan 8.270 nan 0.000 0.580 233 E N 1.026 121.339 120.200 0.188 0.000 2.006 233 E HA -0.111 4.234 4.350 -0.009 0.000 0.192 233 E C 0.784 177.449 176.600 0.109 0.000 0.993 233 E CA 1.842 58.319 56.400 0.129 0.000 0.808 233 E CB 0.011 29.760 29.700 0.082 0.000 0.764 233 E HN 0.249 nan 8.360 nan 0.000 0.449 234 T N -1.009 113.586 114.554 0.069 0.000 3.829 234 T HA -0.017 4.327 4.350 -0.009 0.000 0.251 234 T C -0.471 174.083 174.700 -0.243 0.000 1.030 234 T CA 0.179 62.235 62.100 -0.073 0.000 0.954 234 T CB -0.734 68.061 68.868 -0.122 0.000 1.120 234 T HN 0.201 nan 8.240 nan 0.000 0.633 235 Y N 0.304 120.631 120.300 0.045 0.000 2.810 235 Y HA 0.482 5.026 4.550 -0.009 0.000 0.272 235 Y C 0.792 176.740 175.900 0.081 0.000 0.938 235 Y CA -0.679 57.451 58.100 0.049 0.000 1.129 235 Y CB 0.770 39.256 38.460 0.044 0.000 1.192 235 Y HN 0.635 nan 8.280 nan 0.000 0.630 236 G N 0.010 108.907 108.800 0.162 0.000 2.841 236 G HA2 0.047 4.002 3.960 -0.009 0.000 0.684 236 G HA3 0.047 4.002 3.960 -0.009 0.000 0.684 236 G C -0.096 174.871 174.900 0.112 0.000 1.273 236 G CA -0.293 44.895 45.100 0.147 0.000 0.811 236 G HN 0.365 nan 8.290 nan 0.000 0.631 237 S N 0.755 116.507 115.700 0.088 0.000 2.215 237 S HA 0.699 5.163 4.470 -0.009 0.000 0.153 237 S C 1.946 176.595 174.600 0.081 0.000 1.352 237 S CA 1.673 59.915 58.200 0.070 0.000 2.310 237 S CB -0.230 63.003 63.200 0.055 0.000 0.348 237 S HN 2.044 nan 8.310 nan 0.000 0.354 238 G N -0.615 108.236 108.800 0.084 0.000 3.380 238 G HA2 0.491 4.446 3.960 -0.009 0.000 0.188 238 G HA3 0.491 4.446 3.960 -0.009 0.000 0.188 238 G C -0.487 174.493 174.900 0.133 0.000 1.892 238 G CA 0.198 45.370 45.100 0.119 0.000 0.912 238 G HN 0.672 nan 8.290 nan 0.000 0.609 239 T N -0.944 113.708 114.554 0.164 0.000 2.883 239 T HA 0.401 4.746 4.350 -0.009 0.000 0.301 239 T C 0.819 175.562 174.700 0.071 0.000 1.158 239 T CA -0.425 61.736 62.100 0.101 0.000 1.007 239 T CB 2.083 70.970 68.868 0.032 0.000 1.186 239 T HN 0.307 nan 8.240 nan 0.000 0.499 240 Q N 0.689 120.518 119.800 0.048 0.000 2.020 240 Q HA -0.019 4.315 4.340 -0.009 0.000 0.198 240 Q C 1.746 177.778 176.000 0.053 0.000 0.974 240 Q CA 1.501 57.335 55.803 0.051 0.000 0.829 240 Q CB -0.739 28.031 28.738 0.053 0.000 0.894 240 Q HN 0.718 nan 8.270 nan 0.000 0.433 241 Y N 1.238 121.479 120.300 -0.099 0.000 2.139 241 Y HA -0.325 4.223 4.550 -0.005 0.000 0.282 241 Y C 2.043 177.897 175.900 -0.075 0.000 1.179 241 Y CA 2.080 60.102 58.100 -0.130 0.000 1.161 241 Y CB -0.251 38.059 38.460 -0.250 0.000 0.970 241 Y HN 0.260 nan 8.280 nan 0.000 0.511 242 H N -1.024 118.005 119.070 -0.068 0.000 2.403 242 H HA -0.108 4.443 4.556 -0.008 0.000 0.298 242 H C 2.420 177.670 175.328 -0.130 0.000 1.059 242 H CA 1.454 57.408 56.048 -0.156 0.000 1.363 242 H CB -0.618 29.132 29.762 -0.020 0.000 1.410 242 H HN 0.460 nan 8.280 nan 0.000 0.528 243 M N 0.437 120.067 119.600 0.048 0.000 2.065 243 M HA -0.216 4.258 4.480 -0.009 0.000 0.259 243 M C 2.057 178.339 176.300 -0.030 0.000 1.069 243 M CA 1.615 56.922 55.300 0.012 0.000 1.110 243 M CB 0.137 32.751 32.600 0.023 0.000 1.328 243 M HN 0.076 nan 8.290 nan 0.000 0.405 244 Q N 0.428 120.196 119.800 -0.055 0.000 1.975 244 Q HA -0.210 4.124 4.340 -0.009 0.000 0.205 244 Q C 2.095 178.028 176.000 -0.112 0.000 0.990 244 Q CA 1.599 57.361 55.803 -0.070 0.000 0.845 244 Q CB -1.344 27.361 28.738 -0.055 0.000 0.913 244 Q HN 0.519 nan 8.270 nan 0.000 0.420 245 L N 0.857 121.945 121.223 -0.226 0.000 2.064 245 L HA -0.246 4.089 4.340 -0.009 0.000 0.216 245 L C 2.122 178.924 176.870 -0.112 0.000 1.077 245 L CA 2.472 57.175 54.840 -0.228 0.000 0.766 245 L CB -1.377 40.451 42.059 -0.385 0.000 0.890 245 L HN 0.217 nan 8.230 nan 0.000 0.435 246 A N -0.600 122.171 122.820 -0.081 0.000 1.873 246 A HA -0.299 4.016 4.320 -0.009 0.000 0.218 246 A C 2.296 179.857 177.584 -0.039 0.000 1.193 246 A CA 2.377 54.385 52.037 -0.048 0.000 0.629 246 A CB -0.584 18.397 19.000 -0.031 0.000 0.826 246 A HN 0.578 nan 8.150 nan 0.000 0.447 247 K N -0.515 119.862 120.400 -0.037 0.000 1.991 247 K HA -0.200 4.115 4.320 -0.009 0.000 0.212 247 K C 2.247 178.829 176.600 -0.029 0.000 1.049 247 K CA 1.631 57.902 56.287 -0.027 0.000 0.932 247 K CB -0.338 32.148 32.500 -0.023 0.000 0.717 247 K HN 0.591 nan 8.250 nan 0.000 0.441 248 Q N 0.718 120.495 119.800 -0.038 0.000 2.234 248 Q HA -0.134 4.200 4.340 -0.009 0.000 0.206 248 Q C 2.263 178.244 176.000 -0.032 0.000 0.980 248 Q CA 1.118 56.901 55.803 -0.034 0.000 0.869 248 Q CB -0.243 28.471 28.738 -0.040 0.000 0.912 248 Q HN 0.380 nan 8.270 nan 0.000 0.436 249 L N 0.319 121.520 121.223 -0.037 0.000 2.072 249 L HA -0.093 4.241 4.340 -0.009 0.000 0.205 249 L C 2.515 179.372 176.870 -0.022 0.000 1.079 249 L CA 0.947 55.770 54.840 -0.030 0.000 0.752 249 L CB -0.588 41.452 42.059 -0.032 0.000 0.906 249 L HN 0.134 nan 8.230 nan 0.000 0.436 250 A N 0.049 122.857 122.820 -0.020 0.000 2.024 250 A HA -0.157 4.158 4.320 -0.009 0.000 0.220 250 A C 2.306 179.883 177.584 -0.012 0.000 1.164 250 A CA 1.780 53.809 52.037 -0.014 0.000 0.643 250 A CB -1.126 17.866 19.000 -0.013 0.000 0.806 250 A HN 0.481 nan 8.150 nan 0.000 0.451 251 G N 0.107 108.898 108.800 -0.014 0.000 2.404 251 G HA2 -0.094 3.861 3.960 -0.009 0.000 0.214 251 G HA3 -0.094 3.861 3.960 -0.009 0.000 0.214 251 G C 1.448 176.341 174.900 -0.012 0.000 1.189 251 G CA 0.970 46.063 45.100 -0.012 0.000 0.789 251 G HN 0.480 nan 8.290 nan 0.000 0.533 252 I N 0.438 120.998 120.570 -0.015 0.000 2.454 252 I HA -0.053 4.112 4.170 -0.009 0.000 0.254 252 I C 2.295 178.403 176.117 -0.015 0.000 1.156 252 I CA 0.700 61.990 61.300 -0.016 0.000 1.433 252 I CB -0.055 37.933 38.000 -0.020 0.000 1.082 252 I HN 0.095 nan 8.210 nan 0.000 0.432 253 L N -0.438 120.776 121.223 -0.014 0.000 2.513 253 L HA -0.002 4.333 4.340 -0.009 0.000 0.222 253 L C 2.385 179.247 176.870 -0.012 0.000 1.096 253 L CA 0.108 54.941 54.840 -0.013 0.000 0.857 253 L CB -0.226 41.826 42.059 -0.012 0.000 1.026 253 L HN 0.169 nan 8.230 nan 0.000 0.469 254 Q N 0.742 120.536 119.800 -0.011 0.000 2.014 254 Q HA -0.204 4.131 4.340 -0.009 0.000 0.207 254 Q C 2.107 178.100 176.000 -0.011 0.000 0.993 254 Q CA 2.740 58.538 55.803 -0.009 0.000 0.850 254 Q CB -0.380 28.354 28.738 -0.007 0.000 0.916 254 Q HN 0.365 nan 8.270 nan 0.000 0.417 255 V N 0.184 120.091 119.914 -0.011 0.000 2.220 255 V HA -0.185 3.929 4.120 -0.009 0.000 0.246 255 V C -0.679 175.405 176.094 -0.016 0.000 1.049 255 V CA 2.117 64.409 62.300 -0.012 0.000 1.003 255 V CB -2.400 29.416 31.823 -0.012 0.000 0.634 255 V HN 0.321 nan 8.190 nan 0.000 0.444 256 P HA -0.090 nan 4.420 nan 0.000 0.218 256 P C 2.029 179.314 177.300 -0.025 0.000 1.149 256 P CA 1.278 64.366 63.100 -0.019 0.000 0.817 256 P CB -0.117 31.573 31.700 -0.016 0.000 0.785 257 L N -0.328 120.880 121.223 -0.025 0.000 2.012 257 L HA -0.217 4.117 4.340 -0.009 0.000 0.210 257 L C 2.483 179.325 176.870 -0.047 0.000 1.073 257 L CA 1.742 56.560 54.840 -0.038 0.000 0.748 257 L CB -0.887 41.154 42.059 -0.030 0.000 0.891 257 L HN 0.019 nan 8.230 nan 0.000 0.431 258 E N 0.091 120.272 120.200 -0.032 0.000 2.058 258 E HA -0.251 4.093 4.350 -0.009 0.000 0.194 258 E C 1.575 178.155 176.600 -0.034 0.000 0.997 258 E CA 1.435 57.818 56.400 -0.029 0.000 0.801 258 E CB -0.141 29.550 29.700 -0.016 0.000 0.746 258 E HN 0.532 nan 8.360 nan 0.000 0.450 259 E N 0.238 120.420 120.200 -0.030 0.000 2.461 259 E HA -0.040 4.304 4.350 -0.009 0.000 0.196 259 E C 0.631 177.209 176.600 -0.038 0.000 1.129 259 E CA 0.298 56.680 56.400 -0.030 0.000 0.902 259 E CB 0.108 29.794 29.700 -0.024 0.000 0.963 259 E HN 0.078 nan 8.360 nan 0.000 0.503 260 R N -1.160 119.310 120.500 -0.050 0.000 2.527 260 R HA 0.193 4.528 4.340 -0.009 0.000 0.402 260 R C 0.428 176.676 176.300 -0.086 0.000 0.933 260 R CA 0.246 56.310 56.100 -0.059 0.000 1.171 260 R CB 1.356 31.625 30.300 -0.051 0.000 1.612 260 R HN 0.166 nan 8.270 nan 0.000 0.546 261 G N 0.372 109.116 108.800 -0.093 0.000 2.142 261 G HA2 -0.177 3.777 3.960 -0.009 0.000 0.225 261 G HA3 -0.177 3.777 3.960 -0.009 0.000 0.225 261 G C 0.671 175.407 174.900 -0.272 0.000 1.015 261 G CA 0.068 45.090 45.100 -0.129 0.000 0.716 261 G HN 0.594 nan 8.290 nan 0.000 0.508 262 G N -1.149 107.523 108.800 -0.213 0.000 2.203 262 G HA2 -0.104 3.850 3.960 -0.009 0.000 0.263 262 G HA3 -0.104 3.850 3.960 -0.009 0.000 0.263 262 G C 0.295 174.981 174.900 -0.357 0.000 1.012 262 G CA 0.990 45.936 45.100 -0.256 0.000 0.749 262 G HN 1.959 nan 8.290 nan 0.000 0.512 263 I N -0.449 119.960 120.570 -0.267 0.000 2.571 263 I HA 0.707 4.872 4.170 -0.009 0.000 0.289 263 I C -0.230 175.856 176.117 -0.051 0.000 1.115 263 I CA -1.250 59.965 61.300 -0.141 0.000 1.045 263 I CB 1.312 39.236 38.000 -0.127 0.000 1.238 263 I HN 0.070 nan 8.210 nan 0.000 0.424 264 M N 4.774 124.369 119.600 -0.009 0.000 2.644 264 M HA 0.384 4.858 4.480 -0.009 0.000 0.304 264 M C -0.201 176.123 176.300 0.041 0.000 1.215 264 M CA -0.772 54.535 55.300 0.011 0.000 0.871 264 M CB 2.258 34.861 32.600 0.005 0.000 1.740 264 M HN 0.582 nan 8.290 nan 0.000 0.464 265 S N 0.794 116.524 115.700 0.049 0.000 2.580 265 S HA 0.241 4.706 4.470 -0.009 0.000 0.274 265 S C 1.082 175.715 174.600 0.055 0.000 1.329 265 S CA -0.581 57.657 58.200 0.064 0.000 1.036 265 S CB 0.565 63.802 63.200 0.062 0.000 0.919 265 S HN 0.790 nan 8.310 nan 0.000 0.515 266 L N 3.254 124.508 121.223 0.051 0.000 2.081 266 L HA -0.115 4.220 4.340 -0.009 0.000 0.212 266 L C 2.816 179.732 176.870 0.077 0.000 1.080 266 L CA 2.205 57.074 54.840 0.048 0.000 0.754 266 L CB -0.815 41.260 42.059 0.026 0.000 0.893 266 L HN 0.983 nan 8.230 nan 0.000 0.433 267 T N -1.997 112.596 114.554 0.065 0.000 3.014 267 T HA -0.110 4.234 4.350 -0.009 0.000 0.263 267 T C 1.513 176.283 174.700 0.118 0.000 1.078 267 T CA 0.910 63.062 62.100 0.086 0.000 1.135 267 T CB -0.044 68.838 68.868 0.024 0.000 0.895 267 T HN 0.478 nan 8.240 nan 0.000 0.480 268 E N 0.779 121.026 120.200 0.079 0.000 2.072 268 E HA -0.060 4.285 4.350 -0.009 0.000 0.191 268 E C 2.330 178.970 176.600 0.066 0.000 0.985 268 E CA 1.102 57.539 56.400 0.063 0.000 0.801 268 E CB -0.375 29.348 29.700 0.039 0.000 0.750 268 E HN 0.360 nan 8.360 nan 0.000 0.452 269 V N 1.113 121.070 119.914 0.071 0.000 2.261 269 V HA -0.287 3.828 4.120 -0.009 0.000 0.246 269 V C 2.194 178.330 176.094 0.071 0.000 1.047 269 V CA 1.990 64.323 62.300 0.055 0.000 1.015 269 V CB -0.627 31.228 31.823 0.054 0.000 0.642 269 V HN 0.287 nan 8.190 nan 0.000 0.446 270 Y N -0.489 119.810 120.300 -0.001 0.000 2.315 270 Y HA -0.297 4.247 4.550 -0.009 0.000 0.288 270 Y C 2.487 178.389 175.900 0.003 0.000 1.154 270 Y CA 1.835 59.936 58.100 0.000 0.000 1.229 270 Y CB -0.490 37.971 38.460 0.002 0.000 0.980 270 Y HN 0.280 nan 8.280 nan 0.000 0.540 271 C N -0.486 118.875 119.300 0.102 0.000 2.475 271 C HA -0.025 4.430 4.460 -0.009 0.000 0.279 271 C C 2.721 177.681 174.990 -0.050 0.000 1.322 271 C CA 0.652 59.685 59.018 0.025 0.000 1.734 271 C CB -1.348 26.441 27.740 0.082 0.000 2.005 271 C HN 0.691 nan 8.230 nan 0.000 0.495 272 L N -0.231 120.972 121.223 -0.034 0.000 2.034 272 L HA -0.040 4.295 4.340 -0.009 0.000 0.203 272 L C 2.582 179.410 176.870 -0.069 0.000 1.074 272 L CA 1.366 56.183 54.840 -0.039 0.000 0.748 272 L CB -0.734 41.313 42.059 -0.020 0.000 0.905 272 L HN 0.117 nan 8.230 nan 0.000 0.439 273 V N 0.730 120.598 119.914 -0.077 0.000 2.250 273 V HA -0.416 3.699 4.120 -0.009 0.000 0.250 273 V C 1.953 177.966 176.094 -0.135 0.000 1.060 273 V CA 2.612 64.858 62.300 -0.091 0.000 1.030 273 V CB -0.879 30.895 31.823 -0.082 0.000 0.643 273 V HN 0.555 nan 8.190 nan 0.000 0.445 274 N N -1.159 117.396 118.700 -0.241 0.000 2.512 274 N HA -0.127 4.607 4.740 -0.009 0.000 0.183 274 N C 1.892 177.308 175.510 -0.157 0.000 1.073 274 N CA 0.151 53.044 53.050 -0.261 0.000 0.911 274 N CB 0.019 38.203 38.487 -0.506 0.000 0.964 274 N HN 0.187 nan 8.380 nan 0.000 0.447 275 R N 1.019 121.447 120.500 -0.119 0.000 2.140 275 R HA 0.208 4.543 4.340 -0.009 0.000 0.213 275 R C 1.807 178.076 176.300 -0.051 0.000 1.059 275 R CA 0.634 56.691 56.100 -0.070 0.000 1.000 275 R CB -0.552 29.718 30.300 -0.050 0.000 0.910 275 R HN 0.120 nan 8.270 nan 0.000 0.455 276 A N 1.194 123.982 122.820 -0.052 0.000 1.877 276 A HA -0.086 4.229 4.320 -0.009 0.000 0.216 276 A C 0.598 178.162 177.584 -0.033 0.000 1.186 276 A CA 0.926 52.941 52.037 -0.037 0.000 0.620 276 A CB -0.394 18.585 19.000 -0.035 0.000 0.822 276 A HN 0.308 nan 8.150 nan 0.000 0.443 277 R N -0.540 119.936 120.500 -0.040 0.000 2.438 277 R HA 0.421 4.755 4.340 -0.009 0.000 0.287 277 R C 1.107 177.388 176.300 -0.031 0.000 1.077 277 R CA 0.194 56.276 56.100 -0.031 0.000 1.034 277 R CB 0.286 30.568 30.300 -0.030 0.000 0.993 277 R HN 0.175 nan 8.270 nan 0.000 0.459 278 G N 2.626 111.414 108.800 -0.020 0.000 2.551 278 G HA2 0.031 3.986 3.960 -0.009 0.000 0.216 278 G HA3 0.031 3.986 3.960 -0.009 0.000 0.216 278 G C 0.417 175.308 174.900 -0.015 0.000 1.137 278 G CA 0.360 45.450 45.100 -0.017 0.000 0.798 278 G HN 0.634 nan 8.290 nan 0.000 0.536 279 M N -2.924 116.669 119.600 -0.012 0.000 3.213 279 M HA 0.438 4.912 4.480 -0.009 0.000 0.278 279 M C -1.006 175.293 176.300 -0.001 0.000 1.332 279 M CA -0.897 54.400 55.300 -0.006 0.000 0.810 279 M CB 1.066 33.664 32.600 -0.003 0.000 1.676 279 M HN -0.044 nan 8.290 nan 0.000 0.463 280 E N 1.142 121.345 120.200 0.006 0.000 2.024 280 E HA -0.177 4.168 4.350 -0.009 0.000 0.171 280 E C -1.284 175.328 176.600 0.021 0.000 1.417 280 E CA 0.685 57.096 56.400 0.018 0.000 0.650 280 E CB -2.036 27.679 29.700 0.026 0.000 1.044 280 E HN 0.640 nan 8.360 nan 0.000 0.308 281 L N 0.569 121.797 121.223 0.009 0.000 2.464 281 L HA 0.150 4.485 4.340 -0.009 0.000 0.264 281 L C 0.973 177.858 176.870 0.026 0.000 1.199 281 L CA -1.001 53.831 54.840 -0.013 0.000 0.818 281 L CB 0.078 42.117 42.059 -0.032 0.000 1.102 281 L HN 0.156 nan 8.230 nan 0.000 0.473 282 L N 1.450 122.675 121.223 0.004 0.000 2.410 282 L HA 0.098 4.432 4.340 -0.009 0.000 0.273 282 L C 0.627 177.601 176.870 0.174 0.000 1.152 282 L CA 0.499 55.388 54.840 0.082 0.000 0.855 282 L CB 0.862 42.952 42.059 0.052 0.000 1.129 282 L HN 0.697 nan 8.230 nan 0.000 0.463 283 S N 4.335 120.152 115.700 0.194 0.000 2.562 283 S HA 0.250 4.714 4.470 -0.009 0.000 0.281 283 S C -1.639 173.105 174.600 0.240 0.000 1.333 283 S CA -0.885 57.440 58.200 0.209 0.000 1.052 283 S CB 0.717 63.998 63.200 0.136 0.000 0.884 283 S HN 0.511 nan 8.310 nan 0.000 0.506 284 P HA -0.230 nan 4.420 nan 0.000 0.221 284 P C 1.248 178.553 177.300 0.009 0.000 1.160 284 P CA 1.967 65.060 63.100 -0.012 0.000 0.933 284 P CB -0.053 31.549 31.700 -0.163 0.000 0.793 285 E N -0.917 119.284 120.200 0.001 0.000 2.070 285 E HA -0.212 4.133 4.350 -0.009 0.000 0.197 285 E C 1.839 178.399 176.600 -0.067 0.000 1.004 285 E CA 1.539 57.924 56.400 -0.025 0.000 0.805 285 E CB -0.615 29.083 29.700 -0.004 0.000 0.744 285 E HN 0.303 nan 8.360 nan 0.000 0.451 286 D N 0.436 120.849 120.400 0.021 0.000 2.127 286 D HA -0.207 4.428 4.640 -0.009 0.000 0.190 286 D C 1.961 178.197 176.300 -0.107 0.000 1.000 286 D CA 0.914 54.920 54.000 0.010 0.000 0.839 286 D CB -0.513 40.433 40.800 0.244 0.000 0.955 286 D HN 0.056 nan 8.370 nan 0.000 0.446 287 L N 0.921 122.152 121.223 0.013 0.000 1.990 287 L HA -0.193 4.141 4.340 -0.009 0.000 0.213 287 L C 2.427 179.273 176.870 -0.040 0.000 1.072 287 L CA 1.449 56.300 54.840 0.019 0.000 0.755 287 L CB -0.721 41.416 42.059 0.130 0.000 0.889 287 L HN -0.071 nan 8.230 nan 0.000 0.432 288 V N -0.146 119.735 119.914 -0.054 0.000 2.261 288 V HA -0.332 3.783 4.120 -0.009 0.000 0.246 288 V C 2.223 178.245 176.094 -0.120 0.000 1.047 288 V CA 2.236 64.494 62.300 -0.071 0.000 1.015 288 V CB -1.043 30.742 31.823 -0.062 0.000 0.642 288 V HN 0.538 nan 8.190 nan 0.000 0.446 289 N N 0.550 119.121 118.700 -0.216 0.000 2.036 289 N HA -0.234 4.501 4.740 -0.009 0.000 0.195 289 N C 1.958 177.331 175.510 -0.227 0.000 1.037 289 N CA 1.578 54.446 53.050 -0.303 0.000 0.855 289 N CB -0.452 37.623 38.487 -0.687 0.000 1.033 289 N HN 0.487 nan 8.380 nan 0.000 0.423 290 A N 0.471 123.146 122.820 -0.242 0.000 1.903 290 A HA -0.239 4.075 4.320 -0.009 0.000 0.219 290 A C 2.407 179.953 177.584 -0.063 0.000 1.191 290 A CA 1.602 53.578 52.037 -0.101 0.000 0.638 290 A CB -1.125 17.826 19.000 -0.081 0.000 0.823 290 A HN 0.544 nan 8.150 nan 0.000 0.451 291 C N -1.137 118.124 119.300 -0.064 0.000 2.475 291 C HA 0.042 4.496 4.460 -0.009 0.000 0.279 291 C C 2.546 177.512 174.990 -0.041 0.000 1.322 291 C CA 0.836 59.828 59.018 -0.043 0.000 1.734 291 C CB -0.905 26.813 27.740 -0.037 0.000 2.005 291 C HN 0.567 nan 8.230 nan 0.000 0.495 292 K N 1.161 121.532 120.400 -0.049 0.000 2.281 292 K HA -0.118 4.196 4.320 -0.009 0.000 0.203 292 K C 1.489 178.074 176.600 -0.026 0.000 1.046 292 K CA 1.256 57.520 56.287 -0.039 0.000 0.938 292 K CB -0.129 32.346 32.500 -0.041 0.000 0.737 292 K HN 0.686 nan 8.250 nan 0.000 0.458 293 M N -1.588 117.999 119.600 -0.021 0.000 2.313 293 M HA 0.122 4.597 4.480 -0.009 0.000 0.273 293 M C 1.326 177.620 176.300 -0.011 0.000 1.049 293 M CA -0.024 55.271 55.300 -0.009 0.000 1.004 293 M CB 0.171 32.775 32.600 0.007 0.000 1.461 293 M HN -0.167 nan 8.290 nan 0.000 0.514 294 L N 2.000 123.212 121.223 -0.018 0.000 1.990 294 L HA -0.187 4.148 4.340 -0.009 0.000 0.213 294 L C 2.449 179.310 176.870 -0.014 0.000 1.072 294 L CA 2.352 57.182 54.840 -0.017 0.000 0.755 294 L CB -0.656 41.390 42.059 -0.020 0.000 0.889 294 L HN 0.554 nan 8.230 nan 0.000 0.432 295 E N -0.552 119.638 120.200 -0.016 0.000 2.021 295 E HA -0.217 4.128 4.350 -0.009 0.000 0.200 295 E C 1.524 178.117 176.600 -0.011 0.000 1.015 295 E CA 1.297 57.688 56.400 -0.015 0.000 0.824 295 E CB -0.367 29.320 29.700 -0.020 0.000 0.762 295 E HN 0.529 nan 8.360 nan 0.000 0.454 296 A N 0.469 123.283 122.820 -0.010 0.000 2.305 296 A HA 0.099 4.413 4.320 -0.009 0.000 0.236 296 A C 0.742 178.325 177.584 -0.002 0.000 1.392 296 A CA 0.338 52.372 52.037 -0.005 0.000 1.205 296 A CB -0.449 18.549 19.000 -0.003 0.000 0.881 296 A HN 0.343 nan 8.150 nan 0.000 0.558 297 L N -1.439 119.781 121.223 -0.004 0.000 3.429 297 L HA 0.230 4.565 4.340 -0.009 0.000 0.311 297 L C 0.611 177.479 176.870 -0.004 0.000 1.274 297 L CA -0.282 54.556 54.840 -0.003 0.000 1.037 297 L CB 0.226 42.283 42.059 -0.003 0.000 1.433 297 L HN 0.509 nan 8.230 nan 0.000 0.614 298 K N 1.890 122.288 120.400 -0.005 0.000 3.451 298 K HA -0.187 4.127 4.320 -0.009 0.000 0.273 298 K C -0.816 175.782 176.600 -0.004 0.000 0.944 298 K CA 0.386 56.671 56.287 -0.004 0.000 0.734 298 K CB -0.908 31.590 32.500 -0.003 0.000 1.437 298 K HN 0.324 nan 8.250 nan 0.000 0.454 299 L N 0.739 121.958 121.223 -0.005 0.000 2.344 299 L HA 0.345 4.679 4.340 -0.009 0.000 0.272 299 L C -1.338 175.530 176.870 -0.003 0.000 1.035 299 L CA -2.318 52.519 54.840 -0.005 0.000 0.807 299 L CB 1.215 43.269 42.059 -0.008 0.000 1.237 299 L HN 0.042 nan 8.230 nan 0.000 0.442 300 P HA 0.033 nan 4.420 nan 0.000 0.251 300 P C -1.101 176.204 177.300 0.008 0.000 1.251 300 P CA 0.644 63.746 63.100 0.003 0.000 0.763 300 P CB -0.216 31.486 31.700 0.003 0.000 1.067 301 L N -4.487 116.739 121.223 0.004 0.000 2.518 301 L HA 0.665 4.999 4.340 -0.009 0.000 0.257 301 L C -0.663 176.206 176.870 -0.001 0.000 0.980 301 L CA -1.257 53.588 54.840 0.007 0.000 0.837 301 L CB 2.287 44.348 42.059 0.004 0.000 1.410 301 L HN -0.403 nan 8.230 nan 0.000 0.410 302 R N 1.171 121.671 120.500 -0.000 0.000 2.686 302 R HA 0.716 5.051 4.340 -0.009 0.000 0.283 302 R C -1.239 175.046 176.300 -0.025 0.000 0.978 302 R CA -0.857 55.235 56.100 -0.014 0.000 0.897 302 R CB 2.330 32.620 30.300 -0.016 0.000 1.192 302 R HN 0.787 nan 8.270 nan 0.000 0.457 303 L N 2.133 123.334 121.223 -0.037 0.000 2.476 303 L HA 0.502 4.837 4.340 -0.009 0.000 0.255 303 L C -0.524 176.293 176.870 -0.088 0.000 1.218 303 L CA 0.354 55.160 54.840 -0.055 0.000 0.819 303 L CB 0.600 42.628 42.059 -0.052 0.000 1.119 303 L HN 0.649 nan 8.230 nan 0.000 0.485 304 R N 1.419 121.839 120.500 -0.133 0.000 2.907 304 R HA 0.503 4.838 4.340 -0.009 0.000 0.246 304 R C -2.292 173.820 176.300 -0.313 0.000 1.082 304 R CA -0.523 55.441 56.100 -0.226 0.000 1.003 304 R CB 1.338 31.470 30.300 -0.280 0.000 1.261 304 R HN 0.499 nan 8.270 nan 0.000 0.474 305 V N 3.809 123.527 119.914 -0.325 0.000 2.680 305 V HA 0.639 4.754 4.120 -0.009 0.000 0.309 305 V C -0.328 175.566 176.094 -0.334 0.000 1.052 305 V CA -0.757 61.382 62.300 -0.268 0.000 0.908 305 V CB 1.918 33.675 31.823 -0.109 0.000 1.001 305 V HN 0.551 nan 8.190 nan 0.000 0.431 306 F N 0.513 120.465 119.950 0.002 0.000 2.450 306 F HA 0.395 4.917 4.527 -0.009 0.000 0.328 306 F C 1.495 177.296 175.800 0.001 0.000 1.068 306 F CA -0.442 57.559 58.000 0.002 0.000 1.007 306 F CB 1.180 40.182 39.000 0.004 0.000 1.251 306 F HN 0.517 nan 8.300 nan 0.000 0.492 307 D N 0.181 120.731 120.400 0.251 0.000 2.248 307 D HA -0.255 4.379 4.640 -0.009 0.000 0.189 307 D C 2.215 178.582 176.300 0.111 0.000 1.011 307 D CA 2.453 56.533 54.000 0.133 0.000 0.868 307 D CB -0.608 40.254 40.800 0.103 0.000 0.931 307 D HN 0.467 nan 8.370 nan 0.000 0.449 308 S N -1.404 114.374 115.700 0.129 0.000 2.469 308 S HA 0.039 4.503 4.470 -0.009 0.000 0.238 308 S C 1.862 176.516 174.600 0.089 0.000 0.998 308 S CA 1.241 59.494 58.200 0.088 0.000 0.957 308 S CB -0.076 63.165 63.200 0.069 0.000 0.764 308 S HN 0.517 nan 8.310 nan 0.000 0.514 309 G N -0.006 108.864 108.800 0.116 0.000 2.157 309 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.239 309 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.239 309 G C -0.006 174.948 174.900 0.089 0.000 0.982 309 G CA -0.094 45.053 45.100 0.077 0.000 0.650 309 G HN 0.659 nan 8.290 nan 0.000 0.527 310 V N 2.028 122.039 119.914 0.161 0.000 2.614 310 V HA 0.562 4.676 4.120 -0.009 0.000 0.291 310 V C 0.941 177.133 176.094 0.164 0.000 1.049 310 V CA 0.225 62.631 62.300 0.177 0.000 1.038 310 V CB 1.488 33.452 31.823 0.235 0.000 0.980 310 V HN 0.365 nan 8.190 nan 0.000 0.481 311 M N 4.618 124.269 119.600 0.085 0.000 2.336 311 M HA 0.591 5.065 4.480 -0.009 0.000 0.342 311 M C -0.932 175.384 176.300 0.026 0.000 1.128 311 M CA -0.502 54.805 55.300 0.012 0.000 1.016 311 M CB 1.971 34.565 32.600 -0.009 0.000 1.665 311 M HN 0.409 nan 8.290 nan 0.000 0.445 312 V N 3.694 123.585 119.914 -0.038 0.000 2.962 312 V HA 0.546 4.661 4.120 -0.009 0.000 0.313 312 V C -0.806 175.273 176.094 -0.026 0.000 1.099 312 V CA -0.850 61.452 62.300 0.004 0.000 0.971 312 V CB 2.925 34.774 31.823 0.043 0.000 1.028 312 V HN 0.601 nan 8.190 nan 0.000 0.430 313 I N 3.681 124.253 120.570 0.002 0.000 2.354 313 I HA 0.518 4.683 4.170 -0.009 0.000 0.292 313 I C 0.051 176.174 176.117 0.010 0.000 0.989 313 I CA -0.324 60.975 61.300 -0.002 0.000 1.188 313 I CB 1.525 39.525 38.000 0.001 0.000 1.342 313 I HN 0.880 nan 8.210 nan 0.000 0.457 314 E N 6.681 126.895 120.200 0.023 0.000 2.369 314 E HA 0.564 4.908 4.350 -0.009 0.000 0.270 314 E C -1.308 175.336 176.600 0.072 0.000 0.909 314 E CA -0.895 55.545 56.400 0.066 0.000 0.775 314 E CB 2.177 31.993 29.700 0.193 0.000 1.270 314 E HN 0.315 nan 8.360 nan 0.000 0.445 315 L N 2.331 123.608 121.223 0.090 0.000 2.461 315 L HA 0.018 4.353 4.340 -0.009 0.000 0.272 315 L C 1.967 178.890 176.870 0.089 0.000 1.197 315 L CA 0.061 54.947 54.840 0.077 0.000 0.836 315 L CB 0.441 42.545 42.059 0.075 0.000 1.105 315 L HN 0.786 nan 8.230 nan 0.000 0.477 316 Q N 1.241 121.068 119.800 0.046 0.000 1.935 316 Q HA -0.284 4.051 4.340 -0.009 0.000 0.212 316 Q C 2.192 178.213 176.000 0.035 0.000 1.008 316 Q CA 2.807 58.627 55.803 0.028 0.000 0.868 316 Q CB -0.105 28.642 28.738 0.015 0.000 0.946 316 Q HN 0.963 nan 8.270 nan 0.000 0.418 317 S N 0.181 115.906 115.700 0.042 0.000 2.414 317 S HA -0.311 4.154 4.470 -0.009 0.000 0.238 317 S C 0.905 175.538 174.600 0.054 0.000 1.055 317 S CA 1.643 59.869 58.200 0.044 0.000 1.174 317 S CB -1.278 61.952 63.200 0.049 0.000 1.087 317 S HN 0.668 nan 8.310 nan 0.000 0.428 318 H N 2.819 121.890 119.070 0.002 0.000 3.038 318 H HA 0.387 4.938 4.556 -0.009 0.000 0.338 318 H C -0.526 174.807 175.328 0.007 0.000 1.041 318 H CA 0.679 56.731 56.048 0.006 0.000 1.394 318 H CB 0.254 30.021 29.762 0.009 0.000 1.357 318 H HN 0.464 nan 8.280 nan 0.000 0.600 319 K N 4.415 124.345 120.400 -0.784 0.000 2.601 319 K HA 0.071 4.386 4.320 -0.009 0.000 0.249 319 K C 0.315 176.617 176.600 -0.497 0.000 0.966 319 K CA -0.838 55.123 56.287 -0.543 0.000 0.827 319 K CB 1.812 34.180 32.500 -0.221 0.000 1.178 319 K HN 0.593 nan 8.250 nan 0.000 0.437 320 E N 1.759 121.742 120.200 -0.360 0.000 2.097 320 E HA -0.212 4.133 4.350 -0.009 0.000 0.196 320 E C 0.769 177.330 176.600 -0.064 0.000 1.000 320 E CA 1.817 58.158 56.400 -0.098 0.000 0.804 320 E CB 0.365 30.098 29.700 0.055 0.000 0.740 320 E HN 0.509 nan 8.360 nan 0.000 0.454 321 E N 0.385 120.537 120.200 -0.080 0.000 2.204 321 E HA -0.168 4.177 4.350 -0.009 0.000 0.194 321 E C 1.853 178.416 176.600 -0.063 0.000 0.989 321 E CA 1.198 57.553 56.400 -0.074 0.000 0.824 321 E CB -0.225 29.439 29.700 -0.061 0.000 0.756 321 E HN 0.531 nan 8.360 nan 0.000 0.477 322 E N 0.298 120.463 120.200 -0.058 0.000 2.150 322 E HA -0.149 4.196 4.350 -0.009 0.000 0.193 322 E C 1.622 178.221 176.600 -0.003 0.000 0.985 322 E CA 1.032 57.416 56.400 -0.027 0.000 0.814 322 E CB -0.194 29.488 29.700 -0.029 0.000 0.752 322 E HN 0.144 nan 8.360 nan 0.000 0.466 323 M N 0.989 120.588 119.600 -0.000 0.000 2.254 323 M HA -0.036 4.438 4.480 -0.009 0.000 0.265 323 M C 2.332 178.650 176.300 0.029 0.000 1.066 323 M CA 0.754 56.084 55.300 0.050 0.000 1.123 323 M CB -0.504 32.162 32.600 0.111 0.000 1.388 323 M HN 0.076 nan 8.290 nan 0.000 0.425 324 V N 1.216 121.105 119.914 -0.040 0.000 2.469 324 V HA -0.266 3.848 4.120 -0.009 0.000 0.251 324 V C 2.801 178.863 176.094 -0.053 0.000 1.064 324 V CA 1.881 64.109 62.300 -0.120 0.000 1.066 324 V CB -1.318 30.338 31.823 -0.279 0.000 0.667 324 V HN 0.494 nan 8.190 nan 0.000 0.461 325 A N 0.600 123.425 122.820 0.008 0.000 1.902 325 A HA -0.197 4.117 4.320 -0.009 0.000 0.217 325 A C 2.494 180.130 177.584 0.087 0.000 1.181 325 A CA 2.337 54.428 52.037 0.089 0.000 0.623 325 A CB -0.617 18.429 19.000 0.076 0.000 0.818 325 A HN 0.673 nan 8.150 nan 0.000 0.443 326 S N 0.034 115.780 115.700 0.077 0.000 2.406 326 S HA 0.211 4.675 4.470 -0.009 0.000 0.224 326 S C 2.157 176.838 174.600 0.135 0.000 1.030 326 S CA 0.952 59.207 58.200 0.093 0.000 0.958 326 S CB -0.683 62.567 63.200 0.084 0.000 0.811 326 S HN 0.849 nan 8.310 nan 0.000 0.489 327 A N 2.757 125.668 122.820 0.151 0.000 1.884 327 A HA -0.132 4.183 4.320 -0.009 0.000 0.219 327 A C 2.195 179.809 177.584 0.050 0.000 1.197 327 A CA 1.917 54.040 52.037 0.143 0.000 0.637 327 A CB -1.218 17.728 19.000 -0.089 0.000 0.827 327 A HN 0.505 nan 8.150 nan 0.000 0.450 328 L N -0.208 121.039 121.223 0.041 0.000 1.976 328 L HA -0.294 4.041 4.340 -0.009 0.000 0.223 328 L C 2.504 179.413 176.870 0.065 0.000 1.081 328 L CA 3.131 58.008 54.840 0.062 0.000 0.784 328 L CB -0.615 41.516 42.059 0.121 0.000 0.896 328 L HN 0.606 nan 8.230 nan 0.000 0.438 329 E N -0.685 119.560 120.200 0.076 0.000 2.049 329 E HA -0.252 4.093 4.350 -0.009 0.000 0.198 329 E C 2.013 178.656 176.600 0.072 0.000 1.007 329 E CA 2.666 59.105 56.400 0.065 0.000 0.809 329 E CB -0.676 29.061 29.700 0.060 0.000 0.749 329 E HN 0.717 nan 8.360 nan 0.000 0.450 330 T N -1.148 113.471 114.554 0.109 0.000 2.720 330 T HA -0.187 4.158 4.350 -0.009 0.000 0.268 330 T C 2.035 176.808 174.700 0.120 0.000 1.037 330 T CA 1.590 63.769 62.100 0.133 0.000 1.144 330 T CB -0.947 68.049 68.868 0.213 0.000 0.864 330 T HN 0.056 nan 8.240 nan 0.000 0.444 331 V N 2.060 122.033 119.914 0.098 0.000 2.255 331 V HA -0.214 3.901 4.120 -0.009 0.000 0.247 331 V C 3.043 179.146 176.094 0.014 0.000 1.051 331 V CA 2.297 64.616 62.300 0.032 0.000 1.018 331 V CB -1.094 30.716 31.823 -0.021 0.000 0.641 331 V HN 0.542 nan 8.190 nan 0.000 0.445 332 S N -0.709 115.008 115.700 0.027 0.000 2.382 332 S HA -0.256 4.209 4.470 -0.009 0.000 0.228 332 S C 1.988 176.598 174.600 0.018 0.000 1.027 332 S CA 1.664 59.878 58.200 0.023 0.000 0.991 332 S CB -0.366 62.853 63.200 0.032 0.000 0.823 332 S HN 0.755 nan 8.310 nan 0.000 0.469 333 E N 0.726 120.942 120.200 0.026 0.000 2.204 333 E HA -0.143 4.202 4.350 -0.009 0.000 0.195 333 E C 1.239 177.847 176.600 0.013 0.000 0.990 333 E CA 0.812 57.225 56.400 0.022 0.000 0.821 333 E CB 0.152 29.869 29.700 0.029 0.000 0.750 333 E HN 0.163 nan 8.360 nan 0.000 0.477 334 K N -1.210 119.197 120.400 0.011 0.000 2.353 334 K HA 0.155 4.469 4.320 -0.009 0.000 0.195 334 K C 1.105 177.682 176.600 -0.039 0.000 1.031 334 K CA 0.736 57.021 56.287 -0.003 0.000 1.079 334 K CB 1.419 33.928 32.500 0.015 0.000 0.857 334 K HN 0.301 nan 8.250 nan 0.000 0.535 335 G N 1.439 110.206 108.800 -0.055 0.000 4.391 335 G HA2 -0.277 3.677 3.960 -0.009 0.000 0.210 335 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.210 335 G C -0.023 174.725 174.900 -0.253 0.000 1.547 335 G CA 0.209 45.251 45.100 -0.096 0.000 1.103 335 G HN 0.453 nan 8.290 nan 0.000 0.637 336 S N -0.444 115.044 115.700 -0.354 0.000 2.570 336 S HA 0.838 5.302 4.470 -0.009 0.000 0.270 336 S C -1.122 173.345 174.600 -0.222 0.000 1.149 336 S CA -0.633 57.261 58.200 -0.511 0.000 0.837 336 S CB 2.514 64.914 63.200 -1.334 0.000 1.124 336 S HN 1.145 nan 8.310 nan 0.000 0.465 337 L N 1.577 122.739 121.223 -0.103 0.000 2.434 337 L HA 0.657 4.991 4.340 -0.009 0.000 0.260 337 L C 0.166 177.102 176.870 0.109 0.000 0.983 337 L CA -0.798 54.057 54.840 0.026 0.000 0.820 337 L CB 2.813 44.934 42.059 0.104 0.000 1.361 337 L HN 1.050 nan 8.230 nan 0.000 0.410 338 T N -2.447 112.179 114.554 0.120 0.000 2.862 338 T HA 0.252 4.597 4.350 -0.009 0.000 0.276 338 T C 1.039 175.865 174.700 0.211 0.000 0.974 338 T CA -0.503 61.699 62.100 0.171 0.000 0.966 338 T CB 1.446 70.373 68.868 0.099 0.000 1.072 338 T HN 0.508 nan 8.240 nan 0.000 0.538 339 S N 0.332 116.167 115.700 0.224 0.000 2.368 339 S HA -0.111 4.353 4.470 -0.009 0.000 0.225 339 S C 1.965 176.663 174.600 0.164 0.000 1.030 339 S CA 1.134 59.451 58.200 0.194 0.000 0.999 339 S CB -0.431 62.863 63.200 0.156 0.000 0.844 339 S HN 0.764 nan 8.310 nan 0.000 0.459 340 E N 1.165 121.433 120.200 0.114 0.000 2.106 340 E HA -0.157 4.187 4.350 -0.009 0.000 0.192 340 E C 2.007 178.652 176.600 0.075 0.000 0.984 340 E CA 0.863 57.308 56.400 0.077 0.000 0.806 340 E CB -0.179 29.552 29.700 0.053 0.000 0.750 340 E HN 0.616 nan 8.360 nan 0.000 0.458 341 E N 0.538 120.795 120.200 0.096 0.000 2.017 341 E HA -0.179 4.166 4.350 -0.009 0.000 0.193 341 E C 1.844 178.516 176.600 0.121 0.000 0.997 341 E CA 0.991 57.445 56.400 0.090 0.000 0.804 341 E CB -0.253 29.501 29.700 0.091 0.000 0.757 341 E HN 0.120 nan 8.360 nan 0.000 0.448 342 F N 1.397 121.349 119.950 0.003 0.000 2.202 342 F HA -0.220 4.301 4.527 -0.009 0.000 0.301 342 F C 2.040 177.830 175.800 -0.016 0.000 1.082 342 F CA 1.245 59.238 58.000 -0.012 0.000 1.313 342 F CB -0.375 38.610 39.000 -0.025 0.000 1.024 342 F HN -0.029 nan 8.300 nan 0.000 0.495 343 A N 0.023 122.856 122.820 0.022 0.000 1.858 343 A HA -0.236 4.078 4.320 -0.009 0.000 0.216 343 A C 2.343 179.854 177.584 -0.122 0.000 1.190 343 A CA 1.921 53.917 52.037 -0.068 0.000 0.617 343 A CB -0.793 18.213 19.000 0.010 0.000 0.827 343 A HN 0.398 nan 8.150 nan 0.000 0.443 344 K N -0.657 119.701 120.400 -0.070 0.000 2.097 344 K HA -0.026 4.289 4.320 -0.009 0.000 0.206 344 K C 1.946 178.484 176.600 -0.103 0.000 1.049 344 K CA 1.096 57.343 56.287 -0.068 0.000 0.933 344 K CB -0.252 32.230 32.500 -0.032 0.000 0.717 344 K HN 0.448 nan 8.250 nan 0.000 0.442 345 L N 0.290 121.431 121.223 -0.138 0.000 2.007 345 L HA -0.145 4.189 4.340 -0.009 0.000 0.205 345 L C 2.152 178.886 176.870 -0.226 0.000 1.073 345 L CA 1.186 55.935 54.840 -0.152 0.000 0.744 345 L CB -0.406 41.584 42.059 -0.114 0.000 0.898 345 L HN 0.018 nan 8.230 nan 0.000 0.435 346 V N 0.086 119.752 119.914 -0.414 0.000 3.141 346 V HA -0.008 4.107 4.120 -0.009 0.000 0.265 346 V C 1.366 177.321 176.094 -0.232 0.000 1.126 346 V CA 0.885 62.958 62.300 -0.378 0.000 1.141 346 V CB -1.194 30.258 31.823 -0.620 0.000 0.743 346 V HN 0.744 nan 8.190 nan 0.000 0.492 347 G N 1.788 110.471 108.800 -0.195 0.000 2.359 347 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.298 347 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.298 347 G C -0.124 174.708 174.900 -0.114 0.000 1.030 347 G CA 0.994 46.019 45.100 -0.124 0.000 1.149 347 G HN 0.653 nan 8.290 nan 0.000 0.512 348 M N -1.282 118.242 119.600 -0.126 0.000 2.777 348 M HA 0.835 5.310 4.480 -0.009 0.000 0.288 348 M C 0.597 176.869 176.300 -0.047 0.000 1.181 348 M CA -0.481 54.770 55.300 -0.082 0.000 0.758 348 M CB 1.350 33.898 32.600 -0.086 0.000 1.757 348 M HN 0.750 nan 8.290 nan 0.000 0.453 349 S N 0.118 115.805 115.700 -0.022 0.000 2.565 349 S HA 0.327 4.792 4.470 -0.009 0.000 0.274 349 S C 0.803 175.409 174.600 0.009 0.000 1.309 349 S CA -0.787 57.411 58.200 -0.004 0.000 1.043 349 S CB 1.148 64.351 63.200 0.005 0.000 0.939 349 S HN 0.536 nan 8.310 nan 0.000 0.504 350 V N 3.045 122.969 119.914 0.016 0.000 2.332 350 V HA -0.151 3.963 4.120 -0.009 0.000 0.248 350 V C 2.373 178.482 176.094 0.026 0.000 1.055 350 V CA 1.810 64.129 62.300 0.031 0.000 1.038 350 V CB -1.132 30.709 31.823 0.030 0.000 0.651 350 V HN 0.856 nan 8.190 nan 0.000 0.450 351 L N -0.379 120.854 121.223 0.016 0.000 2.046 351 L HA -0.135 4.200 4.340 -0.009 0.000 0.208 351 L C 2.145 179.000 176.870 -0.026 0.000 1.077 351 L CA 1.915 56.756 54.840 0.003 0.000 0.747 351 L CB -0.536 41.532 42.059 0.016 0.000 0.896 351 L HN 0.240 nan 8.230 nan 0.000 0.432 352 L N -1.421 119.799 121.223 -0.005 0.000 2.095 352 L HA -0.029 4.306 4.340 -0.009 0.000 0.204 352 L C 2.660 179.523 176.870 -0.012 0.000 1.080 352 L CA 0.872 55.700 54.840 -0.019 0.000 0.759 352 L CB -1.088 40.990 42.059 0.032 0.000 0.914 352 L HN 0.250 nan 8.230 nan 0.000 0.439 353 A N 0.658 123.515 122.820 0.062 0.000 1.903 353 A HA -0.324 3.991 4.320 -0.009 0.000 0.219 353 A C 2.400 180.002 177.584 0.030 0.000 1.191 353 A CA 2.432 54.592 52.037 0.206 0.000 0.638 353 A CB -0.587 18.581 19.000 0.280 0.000 0.823 353 A HN 0.351 nan 8.150 nan 0.000 0.451 354 K N -0.878 119.507 120.400 -0.024 0.000 2.032 354 K HA -0.190 4.125 4.320 -0.009 0.000 0.209 354 K C 2.025 178.487 176.600 -0.230 0.000 1.048 354 K CA 1.629 57.861 56.287 -0.092 0.000 0.927 354 K CB -0.124 32.359 32.500 -0.029 0.000 0.712 354 K HN 0.414 nan 8.250 nan 0.000 0.441 355 E N 0.239 120.269 120.200 -0.285 0.000 2.150 355 E HA -0.189 4.155 4.350 -0.009 0.000 0.193 355 E C 2.079 178.436 176.600 -0.404 0.000 0.985 355 E CA 0.951 57.048 56.400 -0.506 0.000 0.814 355 E CB -0.021 29.079 29.700 -1.001 0.000 0.752 355 E HN 0.227 nan 8.360 nan 0.000 0.466 356 R N 0.641 120.985 120.500 -0.259 0.000 2.062 356 R HA -0.034 4.301 4.340 -0.009 0.000 0.231 356 R C 2.542 178.632 176.300 -0.351 0.000 1.136 356 R CA 0.897 56.884 56.100 -0.187 0.000 0.948 356 R CB -0.380 29.918 30.300 -0.004 0.000 0.845 356 R HN 0.094 nan 8.270 nan 0.000 0.430 357 L N 0.310 121.199 121.223 -0.556 0.000 2.127 357 L HA -0.198 4.137 4.340 -0.009 0.000 0.211 357 L C 2.316 178.719 176.870 -0.778 0.000 1.089 357 L CA 1.119 55.412 54.840 -0.913 0.000 0.757 357 L CB -0.439 40.724 42.059 -1.492 0.000 0.899 357 L HN 0.284 nan 8.230 nan 0.000 0.434 358 L N -1.011 119.903 121.223 -0.514 0.000 2.109 358 L HA -0.183 4.152 4.340 -0.009 0.000 0.207 358 L C 2.491 179.271 176.870 -0.150 0.000 1.086 358 L CA 0.528 55.225 54.840 -0.238 0.000 0.760 358 L CB -0.190 41.781 42.059 -0.147 0.000 0.910 358 L HN 0.227 nan 8.230 nan 0.000 0.437 359 L N 0.062 121.177 121.223 -0.179 0.000 2.017 359 L HA -0.161 4.174 4.340 -0.009 0.000 0.208 359 L C 2.668 179.464 176.870 -0.125 0.000 1.073 359 L CA 2.017 56.794 54.840 -0.104 0.000 0.745 359 L CB -0.626 41.388 42.059 -0.075 0.000 0.894 359 L HN 0.160 nan 8.230 nan 0.000 0.432 360 A N -1.134 121.571 122.820 -0.191 0.000 1.908 360 A HA -0.279 4.036 4.320 -0.009 0.000 0.218 360 A C 2.326 179.865 177.584 -0.074 0.000 1.181 360 A CA 1.879 53.800 52.037 -0.193 0.000 0.627 360 A CB -0.734 18.130 19.000 -0.227 0.000 0.818 360 A HN 0.587 nan 8.150 nan 0.000 0.445 361 E N 0.016 120.184 120.200 -0.055 0.000 2.110 361 E HA -0.225 4.119 4.350 -0.009 0.000 0.193 361 E C 1.928 178.556 176.600 0.047 0.000 0.988 361 E CA 1.365 57.802 56.400 0.061 0.000 0.804 361 E CB -0.110 29.684 29.700 0.157 0.000 0.745 361 E HN 0.626 nan 8.360 nan 0.000 0.458 362 K N 0.007 120.414 120.400 0.011 0.000 1.991 362 K HA -0.159 4.156 4.320 -0.009 0.000 0.212 362 K C 2.216 178.831 176.600 0.026 0.000 1.049 362 K CA 2.008 58.303 56.287 0.014 0.000 0.932 362 K CB -0.226 32.276 32.500 0.003 0.000 0.717 362 K HN 0.250 nan 8.250 nan 0.000 0.441 363 M N -0.751 118.855 119.600 0.010 0.000 2.460 363 M HA -0.034 4.440 4.480 -0.009 0.000 0.263 363 M C 1.128 177.532 176.300 0.175 0.000 1.071 363 M CA 1.296 56.623 55.300 0.044 0.000 1.096 363 M CB 0.183 32.733 32.600 -0.083 0.000 1.408 363 M HN 0.576 nan 8.290 nan 0.000 0.463 364 G N -0.806 108.103 108.800 0.180 0.000 2.163 364 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.213 364 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.213 364 G C 0.356 175.399 174.900 0.240 0.000 0.991 364 G CA 0.087 45.297 45.100 0.183 0.000 0.653 364 G HN 0.484 nan 8.290 nan 0.000 0.518 365 H N -0.339 118.748 119.070 0.028 0.000 2.502 365 H HA 0.454 5.004 4.556 -0.009 0.000 0.283 365 H C 1.466 176.824 175.328 0.051 0.000 1.015 365 H CA 0.886 56.952 56.048 0.030 0.000 1.298 365 H CB 0.186 29.950 29.762 0.005 0.000 1.411 365 H HN 0.441 nan 8.280 nan 0.000 0.556 366 L N 0.200 121.535 121.223 0.188 0.000 2.341 366 L HA 0.458 4.792 4.340 -0.009 0.000 0.267 366 L C -0.356 176.647 176.870 0.221 0.000 1.009 366 L CA -1.117 53.834 54.840 0.186 0.000 0.819 366 L CB 2.363 44.500 42.059 0.131 0.000 1.323 366 L HN 0.203 nan 8.230 nan 0.000 0.425 367 C N 0.176 119.640 119.300 0.273 0.000 3.044 367 C HA 0.872 5.327 4.460 -0.009 0.000 0.315 367 C C -0.398 174.725 174.990 0.222 0.000 1.320 367 C CA -1.091 58.071 59.018 0.240 0.000 1.582 367 C CB 1.915 29.843 27.740 0.313 0.000 2.039 367 C HN 0.980 nan 8.230 nan 0.000 0.466 368 R N 0.431 120.978 120.500 0.080 0.000 2.711 368 R HA 0.725 5.060 4.340 -0.009 0.000 0.284 368 R C -1.639 174.619 176.300 -0.069 0.000 0.968 368 R CA -0.058 55.980 56.100 -0.104 0.000 0.924 368 R CB 1.501 31.665 30.300 -0.226 0.000 1.162 368 R HN 0.809 nan 8.270 nan 0.000 0.465 369 D N 1.597 121.939 120.400 -0.097 0.000 2.462 369 D HA 0.202 4.837 4.640 -0.009 0.000 0.245 369 D C -1.488 174.760 176.300 -0.087 0.000 1.122 369 D CA -0.444 53.524 54.000 -0.053 0.000 0.864 369 D CB 1.413 42.246 40.800 0.054 0.000 1.098 369 D HN 0.503 nan 8.370 nan 0.000 0.541 370 D N 1.899 122.248 120.400 -0.085 0.000 2.192 370 D HA 0.662 5.297 4.640 -0.009 0.000 0.246 370 D C -0.838 175.435 176.300 -0.045 0.000 1.042 370 D CA -0.064 53.887 54.000 -0.082 0.000 0.847 370 D CB 1.267 42.016 40.800 -0.085 0.000 1.186 370 D HN 0.419 nan 8.370 nan 0.000 0.461 371 S N 0.260 115.939 115.700 -0.034 0.000 2.660 371 S HA 0.122 4.586 4.470 -0.009 0.000 0.264 371 S C 0.835 175.427 174.600 -0.013 0.000 1.131 371 S CA -0.226 57.963 58.200 -0.019 0.000 0.846 371 S CB 0.147 63.341 63.200 -0.010 0.000 1.151 371 S HN 0.137 nan 8.310 nan 0.000 0.486 372 V N -0.061 119.849 119.914 -0.007 0.000 2.594 372 V HA -0.105 4.009 4.120 -0.009 0.000 0.253 372 V C 2.161 178.256 176.094 0.001 0.000 1.069 372 V CA 2.173 64.471 62.300 -0.003 0.000 1.082 372 V CB -1.612 30.211 31.823 -0.000 0.000 0.680 372 V HN 0.877 nan 8.190 nan 0.000 0.469 373 E N 0.989 121.191 120.200 0.004 0.000 2.204 373 E HA 0.270 4.615 4.350 -0.009 0.000 0.195 373 E C 1.199 177.804 176.600 0.008 0.000 0.990 373 E CA 0.894 57.300 56.400 0.009 0.000 0.821 373 E CB -0.120 29.590 29.700 0.017 0.000 0.750 373 E HN 0.821 nan 8.360 nan 0.000 0.477 374 G N 0.089 108.888 108.800 -0.000 0.000 2.347 374 G HA2 -0.020 3.935 3.960 -0.009 0.000 0.341 374 G HA3 -0.020 3.935 3.960 -0.009 0.000 0.341 374 G C -1.841 173.040 174.900 -0.031 0.000 1.287 374 G CA -0.778 44.319 45.100 -0.005 0.000 0.984 374 G HN 0.056 nan 8.290 nan 0.000 0.526 375 L N 1.605 122.796 121.223 -0.053 0.000 2.352 375 L HA 0.585 4.920 4.340 -0.009 0.000 0.272 375 L C 1.022 177.753 176.870 -0.232 0.000 1.109 375 L CA -0.706 54.038 54.840 -0.160 0.000 0.952 375 L CB -0.296 41.661 42.059 -0.171 0.000 1.314 375 L HN 0.504 nan 8.230 nan 0.000 0.427 376 R N 3.598 124.004 120.500 -0.158 0.000 2.490 376 R HA 0.302 4.636 4.340 -0.009 0.000 0.280 376 R C -1.044 175.119 176.300 -0.229 0.000 1.077 376 R CA -0.100 55.954 56.100 -0.078 0.000 1.065 376 R CB 0.598 30.952 30.300 0.091 0.000 1.003 376 R HN 0.366 nan 8.270 nan 0.000 0.470 377 F N 2.190 122.159 119.950 0.032 0.000 2.427 377 F HA 0.327 4.849 4.527 -0.009 0.000 0.346 377 F C -0.139 175.686 175.800 0.042 0.000 1.120 377 F CA -0.631 57.401 58.000 0.053 0.000 1.033 377 F CB 0.823 39.794 39.000 -0.049 0.000 1.126 377 F HN 0.326 nan 8.300 nan 0.000 0.462 378 Y N 3.162 123.552 120.300 0.150 0.000 2.528 378 Y HA 0.469 5.014 4.550 -0.009 0.000 0.335 378 Y C -2.129 173.837 175.900 0.110 0.000 1.093 378 Y CA -2.759 55.401 58.100 0.100 0.000 1.134 378 Y CB 1.347 39.845 38.460 0.063 0.000 1.253 378 Y HN 0.332 nan 8.280 nan 0.000 0.478 379 P HA -0.053 nan 4.420 nan 0.000 0.268 379 P C -0.562 176.846 177.300 0.180 0.000 1.205 379 P CA -0.094 63.104 63.100 0.163 0.000 0.771 379 P CB 0.638 32.402 31.700 0.107 0.000 0.858 380 N N 2.823 121.623 118.700 0.167 0.000 2.549 380 N HA 0.033 4.768 4.740 -0.009 0.000 0.267 380 N C 0.972 176.576 175.510 0.157 0.000 1.182 380 N CA 0.115 53.294 53.050 0.214 0.000 1.019 380 N CB -0.776 37.829 38.487 0.197 0.000 1.380 380 N HN 0.334 nan 8.380 nan 0.000 0.505 381 L N 1.540 122.803 121.223 0.067 0.000 2.395 381 L HA -0.005 4.329 4.340 -0.009 0.000 0.218 381 L C 1.179 178.005 176.870 -0.074 0.000 1.130 381 L CA 0.379 55.187 54.840 -0.053 0.000 0.826 381 L CB -0.349 41.622 42.059 -0.146 0.000 0.941 381 L HN 0.381 nan 8.230 nan 0.000 0.451 382 F N -0.186 119.763 119.950 -0.001 0.000 2.287 382 F HA -0.236 4.285 4.527 -0.009 0.000 0.301 382 F C 2.290 178.087 175.800 -0.005 0.000 1.069 382 F CA 1.024 59.020 58.000 -0.006 0.000 1.372 382 F CB -0.320 38.677 39.000 -0.005 0.000 1.056 382 F HN 0.127 nan 8.300 nan 0.000 0.523 383 M N -0.740 118.961 119.600 0.169 0.000 2.441 383 M HA 0.144 4.619 4.480 -0.009 0.000 0.244 383 M C 0.056 176.378 176.300 0.037 0.000 1.122 383 M CA 0.634 55.986 55.300 0.087 0.000 1.041 383 M CB -0.835 31.805 32.600 0.066 0.000 1.438 383 M HN -0.159 nan 8.290 nan 0.000 0.484 384 T N -0.422 114.145 114.554 0.021 0.000 2.881 384 T HA 0.629 4.973 4.350 -0.009 0.000 0.291 384 T C 0.288 174.978 174.700 -0.017 0.000 0.990 384 T CA -0.473 61.627 62.100 -0.001 0.000 0.976 384 T CB 2.993 71.857 68.868 -0.006 0.000 0.970 384 T HN 0.295 nan 8.240 nan 0.000 0.438 385 Q N 1.132 120.924 119.800 -0.014 0.000 7.550 385 Q HA -0.214 4.121 4.340 -0.009 0.000 0.353 385 Q C 0.580 176.570 176.000 -0.017 0.000 1.261 385 Q CA 1.039 56.828 55.803 -0.023 0.000 0.522 385 Q CB -1.687 27.024 28.738 -0.044 0.000 0.181 385 Q HN 1.507 nan 8.270 nan 0.000 0.868 386 S N 0.000 115.694 115.700 -0.010 0.000 2.498 386 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 386 S CA 0.000 58.206 58.200 0.011 0.000 1.107 386 S CB 0.000 63.212 63.200 0.021 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517