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 1g1u_1_C DATA FIRST_RESID 231 DATA SEQUENCE PVERILEAEL AVEPKTETYV EANMGLNPSS PNDPVTNICQ AADKQLFTLV DATA SEQUENCE EWAKRIPHFS ELPLDDQVIL LRAGWNELLI ASFSHRSIAV KDGILLATGL DATA SEQUENCE HVHRNSAHSA GVGAIFDRVL TELVSKMRDM QMDKTELGCL RAIVLFNPDS DATA SEQUENCE KGLSNPAEVE ALREKVYASL EAYCKHKYPE QPGRFAKLLL RLPALRSIGL DATA SEQUENCE KCLEHLFFFK LIGDTPIDTF LMEMLE 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 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P C 0.000 177.299 177.300 -0.002 0.000 1.155 231 P CA 0.000 63.101 63.100 0.001 0.000 0.800 231 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 232 V N 1.883 121.796 119.914 -0.002 0.000 3.306 232 V HA -0.102 4.337 4.120 0.533 0.000 0.264 232 V C 1.752 177.815 176.094 -0.051 0.000 1.149 232 V CA 2.086 64.366 62.300 -0.034 0.000 1.143 232 V CB -0.209 31.578 31.823 -0.060 0.000 0.767 232 V HN 0.705 nan 8.190 nan 0.000 0.476 233 E N -0.865 119.322 120.200 -0.022 0.000 2.170 233 E HA -0.137 4.533 4.350 0.533 0.000 0.191 233 E C 2.131 178.718 176.600 -0.021 0.000 0.981 233 E CA 0.219 56.610 56.400 -0.015 0.000 0.830 233 E CB -0.392 29.312 29.700 0.005 0.000 0.775 233 E HN 0.381 nan 8.360 nan 0.000 0.470 234 R N 0.537 121.019 120.500 -0.029 0.000 2.189 234 R HA 0.028 4.688 4.340 0.533 0.000 0.223 234 R C 2.070 178.335 176.300 -0.059 0.000 1.092 234 R CA 0.890 56.962 56.100 -0.046 0.000 0.989 234 R CB -0.133 30.132 30.300 -0.059 0.000 0.876 234 R HN 0.419 nan 8.270 nan 0.000 0.457 235 I N 0.134 120.678 120.570 -0.043 0.000 2.867 235 I HA -0.147 4.343 4.170 0.533 0.000 0.265 235 I C 2.226 178.356 176.117 0.022 0.000 1.162 235 I CA 0.245 61.526 61.300 -0.032 0.000 1.471 235 I CB -0.062 37.934 38.000 -0.007 0.000 1.123 235 I HN 0.077 nan 8.210 nan 0.000 0.440 236 L N 1.277 122.497 121.223 -0.006 0.000 2.156 236 L HA -0.096 4.563 4.340 0.533 0.000 0.208 236 L C 2.129 179.012 176.870 0.023 0.000 1.095 236 L CA 1.947 56.787 54.840 0.000 0.000 0.770 236 L CB -0.515 41.527 42.059 -0.030 0.000 0.914 236 L HN 0.306 nan 8.230 nan 0.000 0.439 237 E N 0.114 120.320 120.200 0.011 0.000 2.072 237 E HA -0.118 4.551 4.350 0.533 0.000 0.190 237 E C 2.184 178.801 176.600 0.028 0.000 0.982 237 E CA 1.068 57.475 56.400 0.012 0.000 0.803 237 E CB -0.055 29.642 29.700 -0.006 0.000 0.755 237 E HN 0.579 nan 8.360 nan 0.000 0.453 238 A N 1.278 124.111 122.820 0.022 0.000 2.019 238 A HA -0.215 4.424 4.320 0.533 0.000 0.219 238 A C 2.005 179.738 177.584 0.249 0.000 1.164 238 A CA 1.464 53.529 52.037 0.046 0.000 0.644 238 A CB -0.271 18.635 19.000 -0.158 0.000 0.805 238 A HN 0.086 nan 8.150 nan 0.000 0.449 239 E N 0.235 120.572 120.200 0.228 0.000 2.047 239 E HA -0.088 4.582 4.350 0.533 0.000 0.191 239 E C 1.872 178.514 176.600 0.071 0.000 0.987 239 E CA 1.249 57.749 56.400 0.167 0.000 0.799 239 E CB -0.286 29.465 29.700 0.085 0.000 0.752 239 E HN 0.619 nan 8.360 nan 0.000 0.449 240 L N -0.467 120.790 121.223 0.057 0.000 2.131 240 L HA 0.037 4.697 4.340 0.533 0.000 0.206 240 L C 2.455 179.349 176.870 0.039 0.000 1.087 240 L CA 0.788 55.651 54.840 0.038 0.000 0.767 240 L CB -0.632 41.447 42.059 0.033 0.000 0.917 240 L HN 0.142 nan 8.230 nan 0.000 0.441 241 A N 0.083 122.931 122.820 0.047 0.000 1.845 241 A HA -0.194 4.446 4.320 0.533 0.000 0.215 241 A C 2.326 179.935 177.584 0.042 0.000 1.195 241 A CA 2.003 54.063 52.037 0.038 0.000 0.616 241 A CB -1.034 17.984 19.000 0.031 0.000 0.832 241 A HN 0.162 nan 8.150 nan 0.000 0.443 242 V N 0.566 120.517 119.914 0.061 0.000 3.141 242 V HA 0.103 4.543 4.120 0.533 0.000 0.265 242 V C 1.299 177.405 176.094 0.020 0.000 1.126 242 V CA 1.466 63.794 62.300 0.047 0.000 1.141 242 V CB -1.645 30.228 31.823 0.084 0.000 0.743 242 V HN 0.773 nan 8.190 nan 0.000 0.492 243 E N 0.188 120.400 120.200 0.020 0.000 2.696 243 E HA 0.041 4.711 4.350 0.533 0.000 0.270 243 E C -0.537 176.071 176.600 0.014 0.000 0.958 243 E CA -0.011 56.394 56.400 0.008 0.000 0.964 243 E CB -1.565 28.146 29.700 0.019 0.000 0.948 243 E HN 0.533 nan 8.360 nan 0.000 0.472 244 P HA 0.093 nan 4.420 nan 0.000 0.229 244 P C 0.942 178.256 177.300 0.024 0.000 1.147 244 P CA 3.227 66.339 63.100 0.020 0.000 0.766 244 P CB -1.853 29.862 31.700 0.025 0.000 0.775 245 K N -4.358 116.056 120.400 0.024 0.000 2.373 245 K HA -0.069 4.571 4.320 0.533 0.000 0.170 245 K C 1.518 178.132 176.600 0.023 0.000 1.479 245 K CA 3.070 59.373 56.287 0.025 0.000 0.737 245 K CB -2.437 30.079 32.500 0.028 0.000 0.601 245 K HN 0.829 nan 8.250 nan 0.000 0.972 246 T N -2.308 112.260 114.554 0.022 0.000 3.138 246 T HA 0.501 5.171 4.350 0.533 0.000 0.245 246 T C 2.569 177.280 174.700 0.018 0.000 0.982 246 T CA 2.006 64.118 62.100 0.020 0.000 1.134 246 T CB -0.337 68.542 68.868 0.019 0.000 1.032 246 T HN 1.698 nan 8.240 nan 0.000 0.442 247 E N 1.560 121.772 120.200 0.019 0.000 2.085 247 E HA 0.009 4.679 4.350 0.533 0.000 0.194 247 E C 2.423 179.034 176.600 0.017 0.000 0.994 247 E CA 2.490 58.900 56.400 0.017 0.000 0.801 247 E CB -2.081 27.629 29.700 0.017 0.000 0.743 247 E HN 0.784 nan 8.360 nan 0.000 0.453 248 T N -1.335 113.232 114.554 0.021 0.000 2.778 248 T HA -0.026 4.644 4.350 0.533 0.000 0.269 248 T C 2.160 176.870 174.700 0.018 0.000 1.050 248 T CA 3.336 65.450 62.100 0.023 0.000 1.137 248 T CB -0.872 68.014 68.868 0.030 0.000 0.860 248 T HN 0.930 nan 8.240 nan 0.000 0.468 249 Y N -0.161 120.149 120.300 0.017 0.000 2.397 249 Y HA 0.531 5.401 4.550 0.533 0.000 0.292 249 Y C 2.958 178.865 175.900 0.011 0.000 1.115 249 Y CA 1.027 59.136 58.100 0.014 0.000 1.208 249 Y CB -0.667 37.802 38.460 0.015 0.000 1.046 249 Y HN 0.438 nan 8.280 nan 0.000 0.552 250 V N 0.394 120.314 119.914 0.011 0.000 2.951 250 V HA 0.144 4.584 4.120 0.533 0.000 0.255 250 V C 1.849 177.947 176.094 0.006 0.000 1.088 250 V CA 2.477 64.783 62.300 0.009 0.000 1.109 250 V CB -1.234 30.596 31.823 0.011 0.000 0.724 250 V HN 0.598 nan 8.190 nan 0.000 0.471 251 E N 0.095 120.299 120.200 0.006 0.000 2.216 251 E HA 0.273 4.943 4.350 0.533 0.000 0.192 251 E C 2.118 178.717 176.600 -0.002 0.000 0.988 251 E CA 1.631 58.033 56.400 0.002 0.000 0.834 251 E CB -0.210 29.492 29.700 0.004 0.000 0.772 251 E HN 1.019 nan 8.360 nan 0.000 0.479 252 A N 0.254 123.073 122.820 -0.001 0.000 1.944 252 A HA 0.278 4.918 4.320 0.533 0.000 0.207 252 A C 2.222 179.802 177.584 -0.008 0.000 1.265 252 A CA 1.208 53.241 52.037 -0.007 0.000 0.712 252 A CB -0.607 18.389 19.000 -0.007 0.000 0.915 252 A HN 0.713 nan 8.150 nan 0.000 0.470 253 N N -1.018 117.680 118.700 -0.003 0.000 2.530 253 N HA 0.438 5.498 4.740 0.533 0.000 0.216 253 N C 0.498 176.007 175.510 -0.000 0.000 1.315 253 N CA 1.644 54.693 53.050 -0.002 0.000 0.858 253 N CB -0.632 37.858 38.487 0.004 0.000 1.138 253 N HN 0.993 nan 8.380 nan 0.000 0.473 254 M N -3.255 116.344 119.600 -0.002 0.000 1.533 254 M HA 0.598 5.397 4.480 0.533 0.000 0.168 254 M C 1.590 177.888 176.300 -0.003 0.000 1.480 254 M CA 1.241 56.540 55.300 -0.001 0.000 0.709 254 M CB -0.264 32.337 32.600 0.002 0.000 1.632 254 M HN 1.500 nan 8.290 nan 0.000 0.633 255 G N -0.761 108.036 108.800 -0.004 0.000 2.456 255 G HA2 0.416 4.696 3.960 0.533 0.000 0.208 255 G HA3 0.416 4.696 3.960 0.533 0.000 0.208 255 G C 0.869 175.766 174.900 -0.004 0.000 1.004 255 G CA 1.085 46.181 45.100 -0.005 0.000 0.791 255 G HN 2.177 nan 8.290 nan 0.000 0.537 256 L N -0.813 120.409 121.223 -0.002 0.000 2.651 256 L HA 0.531 5.191 4.340 0.533 0.000 0.236 256 L C 1.310 178.179 176.870 -0.003 0.000 1.173 256 L CA 2.619 57.459 54.840 -0.001 0.000 0.843 256 L CB -1.769 40.291 42.059 0.002 0.000 0.964 256 L HN 1.443 nan 8.230 nan 0.000 0.454 257 N N -1.695 117.002 118.700 -0.006 0.000 2.841 257 N HA 0.579 5.639 4.740 0.533 0.000 0.257 257 N C -0.681 174.822 175.510 -0.012 0.000 1.396 257 N CA -0.368 52.676 53.050 -0.009 0.000 0.823 257 N CB 0.194 38.674 38.487 -0.011 0.000 1.162 257 N HN 1.006 nan 8.380 nan 0.000 0.503 258 P HA -0.231 nan 4.420 nan 0.000 0.014 258 P C 1.195 178.489 177.300 -0.011 0.000 0.596 258 P CA 2.726 65.820 63.100 -0.010 0.000 1.035 258 P CB -1.706 29.987 31.700 -0.012 0.000 1.908 259 S N -1.358 114.336 115.700 -0.010 0.000 2.477 259 S HA 0.528 5.318 4.470 0.533 0.000 0.162 259 S C 2.344 176.940 174.600 -0.007 0.000 0.909 259 S CA 2.006 60.199 58.200 -0.012 0.000 1.147 259 S CB -0.741 62.450 63.200 -0.014 0.000 0.740 259 S HN 1.796 nan 8.310 nan 0.000 0.478 260 S N -0.664 115.033 115.700 -0.005 0.000 2.378 260 S HA 0.252 5.042 4.470 0.533 0.000 0.240 260 S C 0.903 175.504 174.600 0.002 0.000 1.229 260 S CA 2.098 60.298 58.200 -0.001 0.000 1.607 260 S CB -2.704 60.496 63.200 0.001 0.000 2.074 260 S HN 2.475 nan 8.310 nan 0.000 0.620 261 P HA 0.530 nan 4.420 nan 0.000 0.237 261 P C -0.064 177.247 177.300 0.019 0.000 1.475 261 P CA 2.083 65.183 63.100 0.001 0.000 1.168 261 P CB -1.855 29.846 31.700 0.001 0.000 0.431 262 N N 1.132 119.843 118.700 0.020 0.000 3.225 262 N HA 0.361 5.421 4.740 0.533 0.000 0.250 262 N C 0.376 175.920 175.510 0.057 0.000 0.980 262 N CA 1.100 54.178 53.050 0.047 0.000 1.117 262 N CB 0.238 38.744 38.487 0.031 0.000 1.488 262 N HN 0.731 nan 8.380 nan 0.000 0.833 263 D N 1.127 121.520 120.400 -0.012 0.000 2.280 263 D HA 0.319 5.279 4.640 0.533 0.000 0.243 263 D C -1.396 174.808 176.300 -0.160 0.000 1.129 263 D CA -1.776 52.166 54.000 -0.097 0.000 0.848 263 D CB 2.290 43.037 40.800 -0.089 0.000 1.107 263 D HN 0.275 nan 8.370 nan 0.000 0.471 264 P HA -0.190 nan 4.420 nan 0.000 0.210 264 P C 1.599 178.770 177.300 -0.215 0.000 1.189 264 P CA 1.342 64.280 63.100 -0.269 0.000 0.920 264 P CB 0.066 31.508 31.700 -0.430 0.000 0.782 265 V N -1.605 118.178 119.914 -0.218 0.000 2.332 265 V HA -0.186 4.254 4.120 0.533 0.000 0.248 265 V C 2.268 178.296 176.094 -0.111 0.000 1.055 265 V CA 2.953 65.172 62.300 -0.135 0.000 1.038 265 V CB -2.392 29.385 31.823 -0.076 0.000 0.651 265 V HN 0.060 nan 8.190 nan 0.000 0.450 266 T N 1.015 115.504 114.554 -0.109 0.000 2.788 266 T HA -0.154 4.516 4.350 0.533 0.000 0.268 266 T C 1.780 176.430 174.700 -0.083 0.000 1.044 266 T CA 2.247 64.298 62.100 -0.082 0.000 1.139 266 T CB -0.674 68.150 68.868 -0.073 0.000 0.867 266 T HN 0.734 nan 8.240 nan 0.000 0.454 267 N N 0.504 119.147 118.700 -0.095 0.000 2.188 267 N HA 0.023 5.083 4.740 0.533 0.000 0.184 267 N C 1.780 177.231 175.510 -0.098 0.000 1.018 267 N CA 0.833 53.832 53.050 -0.086 0.000 0.858 267 N CB -0.174 38.264 38.487 -0.083 0.000 0.989 267 N HN 0.334 nan 8.380 nan 0.000 0.426 268 I N 0.509 121.000 120.570 -0.132 0.000 2.353 268 I HA -0.246 4.244 4.170 0.533 0.000 0.248 268 I C 2.078 178.128 176.117 -0.111 0.000 1.119 268 I CA 0.687 61.890 61.300 -0.162 0.000 1.417 268 I CB -0.178 37.651 38.000 -0.285 0.000 1.078 268 I HN 0.283 nan 8.210 nan 0.000 0.421 269 C N 0.265 119.514 119.300 -0.085 0.000 2.446 269 C HA -0.130 4.650 4.460 0.533 0.000 0.277 269 C C 2.815 177.768 174.990 -0.062 0.000 1.275 269 C CA 0.604 59.586 59.018 -0.060 0.000 1.727 269 C CB -1.021 26.691 27.740 -0.046 0.000 2.010 269 C HN 0.509 nan 8.230 nan 0.000 0.486 270 Q N 0.916 120.678 119.800 -0.063 0.000 2.096 270 Q HA -0.174 4.486 4.340 0.533 0.000 0.204 270 Q C 2.520 178.490 176.000 -0.051 0.000 0.982 270 Q CA 1.888 57.656 55.803 -0.058 0.000 0.850 270 Q CB -0.354 28.350 28.738 -0.056 0.000 0.901 270 Q HN 0.749 nan 8.270 nan 0.000 0.422 271 A N 1.052 123.841 122.820 -0.052 0.000 1.902 271 A HA -0.157 4.482 4.320 0.533 0.000 0.217 271 A C 2.276 179.841 177.584 -0.031 0.000 1.181 271 A CA 1.657 53.671 52.037 -0.038 0.000 0.623 271 A CB -0.813 18.159 19.000 -0.046 0.000 0.818 271 A HN 0.414 nan 8.150 nan 0.000 0.443 272 A N 0.143 122.935 122.820 -0.048 0.000 1.845 272 A HA -0.200 4.440 4.320 0.533 0.000 0.215 272 A C 1.845 179.391 177.584 -0.065 0.000 1.195 272 A CA 2.187 54.185 52.037 -0.064 0.000 0.616 272 A CB -0.924 18.027 19.000 -0.082 0.000 0.832 272 A HN 0.560 nan 8.150 nan 0.000 0.443 273 D N -0.548 119.817 120.400 -0.059 0.000 2.133 273 D HA -0.250 4.709 4.640 0.533 0.000 0.192 273 D C 1.943 178.249 176.300 0.011 0.000 1.001 273 D CA 2.080 56.056 54.000 -0.041 0.000 0.844 273 D CB -0.151 40.614 40.800 -0.058 0.000 0.944 273 D HN 0.500 nan 8.370 nan 0.000 0.447 274 K N -0.647 119.755 120.400 0.004 0.000 2.009 274 K HA -0.218 4.421 4.320 0.533 0.000 0.210 274 K C 2.273 178.933 176.600 0.099 0.000 1.049 274 K CA 1.459 57.776 56.287 0.050 0.000 0.929 274 K CB -0.004 32.507 32.500 0.019 0.000 0.714 274 K HN 0.149 nan 8.250 nan 0.000 0.440 275 Q N 0.518 120.345 119.800 0.046 0.000 2.084 275 Q HA -0.163 4.497 4.340 0.533 0.000 0.202 275 Q C 2.173 178.190 176.000 0.029 0.000 0.978 275 Q CA 0.993 56.818 55.803 0.037 0.000 0.844 275 Q CB -0.398 28.352 28.738 0.021 0.000 0.898 275 Q HN 0.310 nan 8.270 nan 0.000 0.426 276 L N 0.167 121.393 121.223 0.005 0.000 2.017 276 L HA -0.139 4.521 4.340 0.533 0.000 0.208 276 L C 2.149 179.056 176.870 0.062 0.000 1.073 276 L CA 1.587 56.418 54.840 -0.016 0.000 0.745 276 L CB -0.912 41.095 42.059 -0.086 0.000 0.894 276 L HN 0.100 nan 8.230 nan 0.000 0.432 277 F N 0.607 120.534 119.950 -0.037 0.000 2.126 277 F HA -0.255 4.590 4.527 0.531 0.000 0.299 277 F C 2.641 178.446 175.800 0.008 0.000 1.096 277 F CA 2.247 60.239 58.000 -0.014 0.000 1.255 277 F CB -0.892 38.099 39.000 -0.015 0.000 0.997 277 F HN 0.363 nan 8.300 nan 0.000 0.479 278 T N -1.269 113.283 114.554 -0.005 0.000 2.833 278 T HA -0.220 4.450 4.350 0.533 0.000 0.269 278 T C 1.951 176.604 174.700 -0.079 0.000 1.054 278 T CA 1.362 63.411 62.100 -0.084 0.000 1.135 278 T CB -0.960 67.917 68.868 0.016 0.000 0.869 278 T HN 0.287 nan 8.240 nan 0.000 0.466 279 L N 1.071 122.268 121.223 -0.044 0.000 2.141 279 L HA 0.134 4.794 4.340 0.533 0.000 0.209 279 L C 2.536 179.420 176.870 0.023 0.000 1.094 279 L CA 1.144 55.987 54.840 0.004 0.000 0.763 279 L CB -0.482 41.580 42.059 0.004 0.000 0.908 279 L HN 0.188 nan 8.230 nan 0.000 0.437 280 V N -0.835 119.018 119.914 -0.102 0.000 2.591 280 V HA -0.177 4.263 4.120 0.533 0.000 0.249 280 V C 2.355 178.306 176.094 -0.239 0.000 1.053 280 V CA 1.466 63.671 62.300 -0.158 0.000 1.068 280 V CB -0.482 31.254 31.823 -0.145 0.000 0.689 280 V HN 0.461 nan 8.190 nan 0.000 0.462 281 E N -1.048 118.953 120.200 -0.332 0.000 2.107 281 E HA -0.243 4.427 4.350 0.533 0.000 0.191 281 E C 1.909 178.424 176.600 -0.142 0.000 0.982 281 E CA 1.410 57.637 56.400 -0.288 0.000 0.809 281 E CB -0.152 29.351 29.700 -0.329 0.000 0.756 281 E HN 0.778 nan 8.360 nan 0.000 0.459 282 W N 1.677 122.823 121.300 -0.258 0.000 2.378 282 W HA -0.151 4.833 4.660 0.541 0.000 0.313 282 W C 2.351 178.695 176.519 -0.292 0.000 1.197 282 W CA 2.039 59.247 57.345 -0.229 0.000 1.304 282 W CB -0.475 28.860 29.460 -0.207 0.000 1.148 282 W HN -0.012 nan 8.180 nan 0.000 0.494 283 A N 0.778 123.271 122.820 -0.545 0.000 1.940 283 A HA -0.243 4.397 4.320 0.533 0.000 0.219 283 A C 1.929 178.993 177.584 -0.867 0.000 1.176 283 A CA 2.156 53.516 52.037 -1.127 0.000 0.631 283 A CB -0.753 17.479 19.000 -1.281 0.000 0.814 283 A HN 0.453 nan 8.150 nan 0.000 0.446 284 K N -0.702 119.444 120.400 -0.423 0.000 2.211 284 K HA -0.066 4.573 4.320 0.533 0.000 0.203 284 K C 1.930 178.439 176.600 -0.152 0.000 1.050 284 K CA 1.182 57.402 56.287 -0.111 0.000 0.945 284 K CB -0.116 32.351 32.500 -0.054 0.000 0.732 284 K HN 0.411 nan 8.250 nan 0.000 0.451 285 R N 0.407 120.742 120.500 -0.276 0.000 2.275 285 R HA 0.105 4.765 4.340 0.533 0.000 0.199 285 R C 0.325 176.442 176.300 -0.304 0.000 0.989 285 R CA 0.120 56.077 56.100 -0.240 0.000 1.016 285 R CB 0.163 30.337 30.300 -0.210 0.000 0.918 285 R HN 0.047 nan 8.270 nan 0.000 0.473 286 I N 3.030 123.326 120.570 -0.457 0.000 2.471 286 I HA 0.130 4.620 4.170 0.533 0.000 0.286 286 I C -2.104 173.932 176.117 -0.134 0.000 1.079 286 I CA -3.164 57.890 61.300 -0.411 0.000 1.398 286 I CB 0.562 38.138 38.000 -0.706 0.000 1.403 286 I HN -0.295 nan 8.210 nan 0.000 0.530 287 P HA 0.023 nan 4.420 nan 0.000 0.262 287 P C -0.100 177.159 177.300 -0.068 0.000 1.182 287 P CA 0.735 63.710 63.100 -0.209 0.000 0.761 287 P CB 0.145 31.684 31.700 -0.268 0.000 0.795 288 H N -0.526 118.598 119.070 0.090 0.000 4.123 288 H HA -0.271 4.605 4.556 0.533 0.000 0.146 288 H C 0.981 176.395 175.328 0.143 0.000 0.800 288 H CA 1.040 57.130 56.048 0.070 0.000 1.256 288 H CB -2.287 27.465 29.762 -0.017 0.000 0.848 288 H HN 0.431 nan 8.280 nan 0.000 0.462 289 F N 1.942 122.029 119.950 0.228 0.000 2.095 289 F HA -0.192 4.656 4.527 0.535 0.000 0.298 289 F C 2.144 177.998 175.800 0.090 0.000 1.104 289 F CA 2.046 60.173 58.000 0.211 0.000 1.232 289 F CB -0.176 38.826 39.000 0.002 0.000 0.987 289 F HN 0.106 nan 8.300 nan 0.000 0.475 290 S N -0.359 115.388 115.700 0.079 0.000 2.555 290 S HA -0.109 4.681 4.470 0.533 0.000 0.230 290 S C 1.447 176.005 174.600 -0.071 0.000 0.978 290 S CA 0.866 59.049 58.200 -0.029 0.000 0.934 290 S CB -0.417 62.823 63.200 0.067 0.000 0.766 290 S HN 0.520 nan 8.310 nan 0.000 0.533 291 E N 0.416 120.593 120.200 -0.037 0.000 2.489 291 E HA 0.165 4.835 4.350 0.533 0.000 0.193 291 E C -0.244 176.314 176.600 -0.071 0.000 1.057 291 E CA -0.003 56.382 56.400 -0.024 0.000 0.866 291 E CB 0.161 29.887 29.700 0.045 0.000 0.916 291 E HN 0.429 nan 8.360 nan 0.000 0.500 292 L N 1.694 122.830 121.223 -0.146 0.000 2.375 292 L HA 0.298 4.957 4.340 0.533 0.000 0.271 292 L C -2.193 174.583 176.870 -0.157 0.000 1.107 292 L CA -2.455 52.289 54.840 -0.159 0.000 0.806 292 L CB 0.363 42.293 42.059 -0.215 0.000 1.146 292 L HN -0.258 nan 8.230 nan 0.000 0.447 293 P HA -0.047 nan 4.420 nan 0.000 0.261 293 P C 0.887 178.132 177.300 -0.092 0.000 1.173 293 P CA 0.213 63.266 63.100 -0.078 0.000 0.760 293 P CB 0.488 32.157 31.700 -0.052 0.000 0.783 294 L N 2.653 123.834 121.223 -0.070 0.000 2.010 294 L HA -0.334 4.326 4.340 0.533 0.000 0.219 294 L C 1.877 178.727 176.870 -0.034 0.000 1.077 294 L CA 2.514 57.322 54.840 -0.054 0.000 0.773 294 L CB -0.834 41.211 42.059 -0.022 0.000 0.892 294 L HN 0.498 nan 8.230 nan 0.000 0.436 295 D N -1.455 118.934 120.400 -0.018 0.000 2.144 295 D HA -0.218 4.741 4.640 0.533 0.000 0.199 295 D C 1.604 177.907 176.300 0.005 0.000 0.984 295 D CA 1.318 55.319 54.000 0.002 0.000 0.834 295 D CB -0.382 40.421 40.800 0.004 0.000 0.955 295 D HN 0.298 nan 8.370 nan 0.000 0.465 296 D N 0.389 120.778 120.400 -0.017 0.000 2.144 296 D HA -0.131 4.828 4.640 0.533 0.000 0.200 296 D C 2.156 178.456 176.300 -0.001 0.000 0.978 296 D CA 0.822 54.818 54.000 -0.006 0.000 0.833 296 D CB -0.219 40.565 40.800 -0.026 0.000 0.961 296 D HN 0.439 nan 8.370 nan 0.000 0.470 297 Q N 0.436 120.186 119.800 -0.083 0.000 2.061 297 Q HA -0.122 4.538 4.340 0.533 0.000 0.204 297 Q C 2.466 178.556 176.000 0.150 0.000 0.984 297 Q CA 1.008 56.747 55.803 -0.106 0.000 0.846 297 Q CB -0.160 28.401 28.738 -0.295 0.000 0.902 297 Q HN 0.154 nan 8.270 nan 0.000 0.421 298 V N 1.293 121.268 119.914 0.100 0.000 2.332 298 V HA -0.274 4.166 4.120 0.533 0.000 0.248 298 V C 2.185 178.357 176.094 0.130 0.000 1.055 298 V CA 1.629 64.002 62.300 0.121 0.000 1.038 298 V CB -0.511 31.358 31.823 0.077 0.000 0.651 298 V HN 0.346 nan 8.190 nan 0.000 0.450 299 I N -0.558 120.076 120.570 0.106 0.000 2.179 299 I HA -0.270 4.220 4.170 0.533 0.000 0.242 299 I C 2.329 178.530 176.117 0.139 0.000 1.088 299 I CA 1.646 63.010 61.300 0.107 0.000 1.357 299 I CB -0.364 37.683 38.000 0.079 0.000 1.051 299 I HN 0.260 nan 8.210 nan 0.000 0.409 300 L N -0.261 121.064 121.223 0.170 0.000 2.083 300 L HA -0.234 4.426 4.340 0.533 0.000 0.209 300 L C 2.549 179.542 176.870 0.204 0.000 1.083 300 L CA 0.911 55.873 54.840 0.203 0.000 0.752 300 L CB -0.481 41.757 42.059 0.297 0.000 0.899 300 L HN 0.264 nan 8.230 nan 0.000 0.433 301 L N -0.088 121.276 121.223 0.235 0.000 2.005 301 L HA -0.149 4.511 4.340 0.533 0.000 0.207 301 L C 2.747 179.783 176.870 0.277 0.000 1.072 301 L CA 1.733 56.705 54.840 0.221 0.000 0.744 301 L CB -0.692 41.491 42.059 0.206 0.000 0.895 301 L HN 0.133 nan 8.230 nan 0.000 0.433 302 R N -0.999 119.656 120.500 0.258 0.000 2.152 302 R HA -0.071 4.588 4.340 0.533 0.000 0.232 302 R C 2.074 178.548 176.300 0.290 0.000 1.117 302 R CA 1.104 57.410 56.100 0.343 0.000 0.981 302 R CB -0.503 29.927 30.300 0.216 0.000 0.870 302 R HN 0.367 nan 8.270 nan 0.000 0.451 303 A N 0.314 123.234 122.820 0.167 0.000 2.016 303 A HA 0.046 4.686 4.320 0.533 0.000 0.217 303 A C 1.975 179.554 177.584 -0.009 0.000 1.162 303 A CA 1.376 53.457 52.037 0.074 0.000 0.662 303 A CB -0.057 18.989 19.000 0.077 0.000 0.812 303 A HN 0.432 nan 8.150 nan 0.000 0.450 304 G N -1.582 107.231 108.800 0.022 0.000 3.104 304 G HA2 0.107 4.386 3.960 0.533 0.000 0.237 304 G HA3 0.107 4.386 3.960 0.533 0.000 0.237 304 G C 1.216 176.054 174.900 -0.104 0.000 1.035 304 G CA 0.474 45.539 45.100 -0.059 0.000 0.844 304 G HN 0.682 nan 8.290 nan 0.000 0.531 305 W N 1.960 123.242 121.300 -0.029 0.000 2.305 305 W HA -0.266 4.711 4.660 0.529 0.000 0.308 305 W C 1.431 177.881 176.519 -0.116 0.000 1.226 305 W CA 1.144 58.443 57.345 -0.077 0.000 1.253 305 W CB -0.868 28.547 29.460 -0.075 0.000 1.146 305 W HN 0.272 nan 8.180 nan 0.000 0.507 306 N N 1.256 119.245 118.700 -1.185 0.000 2.043 306 N HA -0.253 4.806 4.740 0.533 0.000 0.193 306 N C 1.737 177.037 175.510 -0.350 0.000 1.037 306 N CA 2.765 55.167 53.050 -1.080 0.000 0.851 306 N CB -0.730 37.006 38.487 -1.252 0.000 1.027 306 N HN 0.382 nan 8.380 nan 0.000 0.422 307 E N -0.643 119.376 120.200 -0.302 0.000 2.208 307 E HA -0.026 4.644 4.350 0.533 0.000 0.193 307 E C 1.961 178.440 176.600 -0.202 0.000 0.988 307 E CA 0.446 56.726 56.400 -0.200 0.000 0.828 307 E CB 0.010 29.610 29.700 -0.167 0.000 0.763 307 E HN 0.400 nan 8.360 nan 0.000 0.478 308 L N 0.379 121.487 121.223 -0.192 0.000 2.056 308 L HA -0.173 4.486 4.340 0.533 0.000 0.207 308 L C 2.290 179.005 176.870 -0.258 0.000 1.078 308 L CA 0.863 55.558 54.840 -0.242 0.000 0.749 308 L CB -0.311 41.615 42.059 -0.221 0.000 0.901 308 L HN 0.179 nan 8.230 nan 0.000 0.433 309 L N -0.486 120.645 121.223 -0.152 0.000 2.056 309 L HA -0.195 4.465 4.340 0.533 0.000 0.207 309 L C 2.477 179.188 176.870 -0.266 0.000 1.078 309 L CA 1.263 56.060 54.840 -0.072 0.000 0.749 309 L CB -0.402 41.703 42.059 0.077 0.000 0.901 309 L HN 0.213 nan 8.230 nan 0.000 0.433 310 I N 0.046 120.394 120.570 -0.369 0.000 2.252 310 I HA -0.249 4.241 4.170 0.533 0.000 0.245 310 I C 2.838 178.442 176.117 -0.855 0.000 1.102 310 I CA 1.080 61.794 61.300 -0.976 0.000 1.385 310 I CB -0.489 37.265 38.000 -0.409 0.000 1.064 310 I HN 0.179 nan 8.210 nan 0.000 0.414 311 A N 0.059 122.605 122.820 -0.457 0.000 1.908 311 A HA -0.208 4.432 4.320 0.533 0.000 0.218 311 A C 2.493 179.900 177.584 -0.296 0.000 1.181 311 A CA 2.220 54.063 52.037 -0.323 0.000 0.627 311 A CB -0.741 18.109 19.000 -0.250 0.000 0.818 311 A HN 0.362 nan 8.150 nan 0.000 0.445 312 S N -0.325 115.183 115.700 -0.320 0.000 2.354 312 S HA -0.148 4.641 4.470 0.533 0.000 0.219 312 S C 1.674 176.242 174.600 -0.054 0.000 1.035 312 S CA 1.830 59.913 58.200 -0.194 0.000 1.037 312 S CB -0.628 62.462 63.200 -0.183 0.000 0.956 312 S HN 0.853 nan 8.310 nan 0.000 0.428 313 F N 1.634 121.590 119.950 0.010 0.000 2.365 313 F HA 0.146 5.006 4.527 0.554 0.000 0.300 313 F C 2.115 177.917 175.800 0.004 0.000 1.090 313 F CA 0.612 58.625 58.000 0.021 0.000 1.408 313 F CB -1.213 37.822 39.000 0.058 0.000 1.060 313 F HN 0.014 nan 8.300 nan 0.000 0.534 314 S N -0.346 115.349 115.700 -0.008 0.000 2.383 314 S HA -0.198 4.592 4.470 0.533 0.000 0.227 314 S C 2.038 176.662 174.600 0.040 0.000 1.026 314 S CA 1.184 59.408 58.200 0.039 0.000 0.981 314 S CB -0.774 62.342 63.200 -0.140 0.000 0.818 314 S HN 0.647 nan 8.310 nan 0.000 0.472 315 H N 1.561 120.599 119.070 -0.054 0.000 2.395 315 H HA 0.075 4.953 4.556 0.537 0.000 0.299 315 H C 2.415 177.739 175.328 -0.007 0.000 1.070 315 H CA 1.428 57.455 56.048 -0.036 0.000 1.356 315 H CB -0.036 29.691 29.762 -0.059 0.000 1.401 315 H HN 0.303 nan 8.280 nan 0.000 0.524 316 R N 0.317 120.866 120.500 0.083 0.000 2.115 316 R HA -0.048 4.612 4.340 0.533 0.000 0.230 316 R C 1.898 178.186 176.300 -0.020 0.000 1.111 316 R CA 1.393 57.518 56.100 0.042 0.000 0.976 316 R CB -0.071 30.280 30.300 0.085 0.000 0.870 316 R HN 0.069 nan 8.270 nan 0.000 0.445 317 S N 0.685 116.390 115.700 0.008 0.000 2.595 317 S HA 0.012 4.802 4.470 0.533 0.000 0.235 317 S C 1.584 176.151 174.600 -0.054 0.000 0.974 317 S CA 0.554 58.742 58.200 -0.020 0.000 0.942 317 S CB -0.139 63.086 63.200 0.041 0.000 0.766 317 S HN 0.333 nan 8.310 nan 0.000 0.536 318 I N 1.473 121.980 120.570 -0.104 0.000 2.394 318 I HA -0.203 4.287 4.170 0.533 0.000 0.251 318 I C 2.609 178.680 176.117 -0.078 0.000 1.136 318 I CA 0.936 62.166 61.300 -0.117 0.000 1.425 318 I CB -0.395 37.468 38.000 -0.229 0.000 1.079 318 I HN 0.304 nan 8.210 nan 0.000 0.425 319 A N 0.658 123.432 122.820 -0.076 0.000 1.972 319 A HA -0.065 4.575 4.320 0.533 0.000 0.219 319 A C 1.463 179.030 177.584 -0.029 0.000 1.169 319 A CA 1.336 53.345 52.037 -0.046 0.000 0.635 319 A CB -0.917 18.057 19.000 -0.042 0.000 0.810 319 A HN 0.282 nan 8.150 nan 0.000 0.446 320 V N -4.268 115.618 119.914 -0.046 0.000 3.441 320 V HA 0.745 5.185 4.120 0.533 0.000 0.300 320 V C 1.222 177.343 176.094 0.046 0.000 1.062 320 V CA 0.259 62.553 62.300 -0.010 0.000 1.064 320 V CB 0.981 32.734 31.823 -0.117 0.000 1.197 320 V HN 0.381 nan 8.190 nan 0.000 0.451 321 K N -0.913 119.553 120.400 0.110 0.000 2.365 321 K HA 0.237 4.877 4.320 0.533 0.000 0.195 321 K C 1.043 177.717 176.600 0.124 0.000 1.079 321 K CA 0.901 57.247 56.287 0.099 0.000 0.979 321 K CB -0.068 32.484 32.500 0.086 0.000 0.929 321 K HN 0.854 nan 8.250 nan 0.000 0.523 322 D N -0.943 119.576 120.400 0.198 0.000 2.740 322 D HA 0.220 5.180 4.640 0.533 0.000 0.305 322 D C 0.029 176.531 176.300 0.336 0.000 1.583 322 D CA 0.652 54.780 54.000 0.213 0.000 0.790 322 D CB 0.518 41.410 40.800 0.154 0.000 1.187 322 D HN 0.423 nan 8.370 nan 0.000 0.447 323 G N 0.287 109.317 108.800 0.383 0.000 2.749 323 G HA2 0.536 4.816 3.960 0.533 0.000 0.300 323 G HA3 0.536 4.816 3.960 0.533 0.000 0.300 323 G C -1.230 173.821 174.900 0.252 0.000 1.352 323 G CA -0.759 44.639 45.100 0.498 0.000 0.789 323 G HN 0.151 nan 8.290 nan 0.000 0.509 324 I N -0.945 119.756 120.570 0.218 0.000 2.378 324 I HA 0.760 5.250 4.170 0.533 0.000 0.291 324 I C -1.229 174.855 176.117 -0.056 0.000 0.992 324 I CA -0.973 60.323 61.300 -0.007 0.000 1.154 324 I CB 1.782 39.660 38.000 -0.205 0.000 1.315 324 I HN 0.357 nan 8.210 nan 0.000 0.448 325 L N 7.908 129.062 121.223 -0.114 0.000 2.260 325 L HA 0.498 5.157 4.340 0.533 0.000 0.289 325 L C -0.531 176.313 176.870 -0.043 0.000 1.057 325 L CA -0.077 54.676 54.840 -0.144 0.000 0.811 325 L CB 0.782 42.730 42.059 -0.186 0.000 1.184 325 L HN 0.664 nan 8.230 nan 0.000 0.429 326 L N 4.324 125.517 121.223 -0.049 0.000 2.454 326 L HA 0.429 5.089 4.340 0.533 0.000 0.256 326 L C 1.611 178.499 176.870 0.030 0.000 1.136 326 L CA -0.173 54.660 54.840 -0.012 0.000 0.804 326 L CB 0.660 42.691 42.059 -0.047 0.000 1.181 326 L HN 0.771 nan 8.230 nan 0.000 0.469 327 A N -0.073 122.783 122.820 0.061 0.000 1.969 327 A HA -0.122 4.518 4.320 0.533 0.000 0.218 327 A C 1.788 179.390 177.584 0.030 0.000 1.169 327 A CA 1.727 53.795 52.037 0.051 0.000 0.635 327 A CB -0.898 18.138 19.000 0.061 0.000 0.810 327 A HN 0.859 nan 8.150 nan 0.000 0.445 328 T N -3.657 110.910 114.554 0.021 0.000 3.439 328 T HA 0.383 5.053 4.350 0.533 0.000 0.251 328 T C 1.401 176.105 174.700 0.006 0.000 1.108 328 T CA 0.963 63.069 62.100 0.010 0.000 0.982 328 T CB -0.521 68.348 68.868 0.001 0.000 1.024 328 T HN 1.597 nan 8.240 nan 0.000 0.573 329 G N 0.834 109.639 108.800 0.009 0.000 2.302 329 G HA2 -0.304 3.976 3.960 0.533 0.000 0.263 329 G HA3 -0.304 3.976 3.960 0.533 0.000 0.263 329 G C 0.050 174.956 174.900 0.009 0.000 0.995 329 G CA 0.281 45.386 45.100 0.008 0.000 0.622 329 G HN 0.806 nan 8.290 nan 0.000 0.538 330 L N 1.671 122.895 121.223 0.002 0.000 2.513 330 L HA 0.505 5.165 4.340 0.533 0.000 0.272 330 L C 0.535 177.419 176.870 0.024 0.000 1.187 330 L CA -0.009 54.832 54.840 0.001 0.000 0.895 330 L CB 0.217 42.262 42.059 -0.023 0.000 1.147 330 L HN 0.371 nan 8.230 nan 0.000 0.483 331 H N 4.354 123.355 119.070 -0.115 0.000 2.556 331 H HA 0.473 5.234 4.556 0.341 0.000 0.310 331 H C -1.098 174.057 175.328 -0.289 0.000 1.057 331 H CA -0.989 54.956 56.048 -0.171 0.000 1.264 331 H CB 1.519 31.175 29.762 -0.176 0.000 1.404 331 H HN 0.557 nan 8.280 nan 0.000 0.462 332 V N 7.972 127.955 119.914 0.116 0.000 2.311 332 V HA 0.200 4.639 4.120 0.533 0.000 0.275 332 V C -0.299 175.825 176.094 0.051 0.000 1.022 332 V CA -0.546 61.730 62.300 -0.039 0.000 0.830 332 V CB 0.448 32.286 31.823 0.024 0.000 1.012 332 V HN 0.874 nan 8.190 nan 0.000 0.452 333 H N 4.902 123.955 119.070 -0.027 0.000 2.639 333 H HA 0.400 5.193 4.556 0.395 0.000 0.373 333 H C 1.492 176.728 175.328 -0.153 0.000 1.372 333 H CA 0.557 56.577 56.048 -0.045 0.000 1.448 333 H CB 0.641 30.307 29.762 -0.159 0.000 1.544 333 H HN 0.772 nan 8.280 nan 0.000 0.615 334 R N 1.266 121.790 120.500 0.040 0.000 2.104 334 R HA -0.155 4.505 4.340 0.533 0.000 0.219 334 R C 1.797 177.913 176.300 -0.307 0.000 1.150 334 R CA 1.612 57.580 56.100 -0.220 0.000 0.900 334 R CB -1.954 28.365 30.300 0.032 0.000 0.804 334 R HN 0.894 nan 8.270 nan 0.000 0.448 335 N N 0.598 119.213 118.700 -0.141 0.000 2.132 335 N HA -0.187 4.873 4.740 0.533 0.000 0.191 335 N C 1.871 177.296 175.510 -0.142 0.000 1.015 335 N CA 2.296 55.271 53.050 -0.126 0.000 0.864 335 N CB -0.856 37.583 38.487 -0.080 0.000 1.006 335 N HN 0.477 nan 8.380 nan 0.000 0.430 336 S N 0.280 115.909 115.700 -0.117 0.000 2.368 336 S HA 0.091 4.881 4.470 0.533 0.000 0.224 336 S C 2.020 176.515 174.600 -0.175 0.000 1.029 336 S CA 1.141 59.282 58.200 -0.098 0.000 0.988 336 S CB -0.465 62.727 63.200 -0.013 0.000 0.838 336 S HN 0.623 nan 8.310 nan 0.000 0.462 337 A N 0.662 123.292 122.820 -0.316 0.000 1.854 337 A HA 0.004 4.643 4.320 0.533 0.000 0.214 337 A C 2.138 179.506 177.584 -0.359 0.000 1.192 337 A CA 2.176 53.954 52.037 -0.433 0.000 0.611 337 A CB -2.021 16.398 19.000 -0.967 0.000 0.832 337 A HN 0.898 nan 8.150 nan 0.000 0.442 338 H N -0.383 118.451 119.070 -0.394 0.000 2.330 338 H HA -0.138 4.738 4.556 0.533 0.000 0.290 338 H C 2.077 177.324 175.328 -0.135 0.000 1.111 338 H CA 3.216 59.133 56.048 -0.218 0.000 1.226 338 H CB -1.671 27.991 29.762 -0.167 0.000 1.355 338 H HN 1.714 nan 8.280 nan 0.000 0.485 339 S N -1.430 114.194 115.700 -0.127 0.000 3.312 339 S HA -0.028 4.761 4.470 0.533 0.000 0.388 339 S C 1.496 176.060 174.600 -0.060 0.000 1.020 339 S CA 1.435 59.585 58.200 -0.083 0.000 1.127 339 S CB -2.745 60.408 63.200 -0.078 0.000 0.892 339 S HN 2.640 nan 8.310 nan 0.000 0.475 340 A N -2.316 120.468 122.820 -0.060 0.000 2.791 340 A HA 0.079 4.718 4.320 0.533 0.000 0.292 340 A C 1.676 179.234 177.584 -0.043 0.000 1.487 340 A CA 1.676 53.687 52.037 -0.045 0.000 0.760 340 A CB -2.014 16.966 19.000 -0.033 0.000 1.031 340 A HN 2.340 nan 8.150 nan 0.000 0.503 341 G N -2.408 106.360 108.800 -0.053 0.000 2.641 341 G HA2 0.460 4.740 3.960 0.533 0.000 0.211 341 G HA3 0.460 4.740 3.960 0.533 0.000 0.211 341 G C 0.671 175.523 174.900 -0.080 0.000 1.338 341 G CA 0.929 45.997 45.100 -0.055 0.000 0.572 341 G HN 1.832 nan 8.290 nan 0.000 1.023 342 V N -0.843 119.050 119.914 -0.036 0.000 2.711 342 V HA 0.667 5.106 4.120 0.533 0.000 0.335 342 V C 1.296 177.475 176.094 0.143 0.000 1.235 342 V CA 0.495 62.815 62.300 0.032 0.000 1.250 342 V CB 0.170 32.104 31.823 0.184 0.000 1.469 342 V HN 0.337 nan 8.190 nan 0.000 0.646 343 G N 0.714 109.543 108.800 0.048 0.000 2.464 343 G HA2 0.078 4.358 3.960 0.533 0.000 0.217 343 G HA3 0.078 4.358 3.960 0.533 0.000 0.217 343 G C 1.431 176.421 174.900 0.151 0.000 1.138 343 G CA 1.103 46.252 45.100 0.081 0.000 0.793 343 G HN 0.887 nan 8.290 nan 0.000 0.539 344 A N 1.736 124.606 122.820 0.084 0.000 1.858 344 A HA -0.051 4.589 4.320 0.533 0.000 0.216 344 A C 2.386 180.024 177.584 0.089 0.000 1.190 344 A CA 1.630 53.710 52.037 0.072 0.000 0.617 344 A CB -0.499 18.523 19.000 0.036 0.000 0.827 344 A HN 0.709 nan 8.150 nan 0.000 0.443 345 I N -4.751 115.873 120.570 0.091 0.000 2.928 345 I HA 0.034 4.523 4.170 0.533 0.000 0.266 345 I C 2.187 178.282 176.117 -0.037 0.000 1.234 345 I CA 1.105 62.404 61.300 -0.002 0.000 1.483 345 I CB -0.315 37.654 38.000 -0.052 0.000 1.097 345 I HN 0.170 nan 8.210 nan 0.000 0.455 346 F N 2.691 122.658 119.950 0.029 0.000 2.206 346 F HA -0.111 4.608 4.527 0.320 0.000 0.298 346 F C 2.083 177.922 175.800 0.065 0.000 1.090 346 F CA 1.565 59.643 58.000 0.131 0.000 1.323 346 F CB -0.162 38.985 39.000 0.245 0.000 1.028 346 F HN 0.060 nan 8.300 nan 0.000 0.492 347 D N -0.205 120.359 120.400 0.273 0.000 2.183 347 D HA -0.095 4.864 4.640 0.533 0.000 0.203 347 D C 2.313 178.643 176.300 0.051 0.000 0.969 347 D CA 0.684 54.784 54.000 0.167 0.000 0.842 347 D CB -0.132 40.746 40.800 0.130 0.000 0.957 347 D HN 0.327 nan 8.370 nan 0.000 0.484 348 R N 0.501 121.005 120.500 0.006 0.000 2.092 348 R HA -0.045 4.615 4.340 0.533 0.000 0.231 348 R C 2.373 178.629 176.300 -0.074 0.000 1.119 348 R CA 0.461 56.538 56.100 -0.038 0.000 0.970 348 R CB -0.420 29.846 30.300 -0.056 0.000 0.864 348 R HN 0.111 nan 8.270 nan 0.000 0.440 349 V N 1.551 121.390 119.914 -0.126 0.000 2.343 349 V HA -0.227 4.213 4.120 0.533 0.000 0.247 349 V C 2.377 178.418 176.094 -0.088 0.000 1.051 349 V CA 1.393 63.609 62.300 -0.139 0.000 1.036 349 V CB -0.395 31.308 31.823 -0.201 0.000 0.654 349 V HN 0.170 nan 8.190 nan 0.000 0.451 350 L N 0.712 121.891 121.223 -0.073 0.000 2.005 350 L HA -0.123 4.537 4.340 0.533 0.000 0.207 350 L C 2.896 179.761 176.870 -0.008 0.000 1.072 350 L CA 2.884 57.712 54.840 -0.020 0.000 0.744 350 L CB -2.083 39.999 42.059 0.039 0.000 0.895 350 L HN 0.649 nan 8.230 nan 0.000 0.433 351 T N -3.219 111.334 114.554 -0.003 0.000 2.770 351 T HA -0.126 4.544 4.350 0.533 0.000 0.263 351 T C 1.697 176.386 174.700 -0.019 0.000 1.039 351 T CA 1.107 63.205 62.100 -0.004 0.000 1.142 351 T CB -0.244 68.626 68.868 0.003 0.000 0.868 351 T HN 0.327 nan 8.240 nan 0.000 0.435 352 E N 0.505 120.686 120.200 -0.032 0.000 2.158 352 E HA 0.151 4.821 4.350 0.533 0.000 0.191 352 E C 1.999 178.569 176.600 -0.050 0.000 0.982 352 E CA 0.742 57.117 56.400 -0.042 0.000 0.823 352 E CB 0.019 29.688 29.700 -0.052 0.000 0.766 352 E HN 0.502 nan 8.360 nan 0.000 0.468 353 L N -0.790 120.400 121.223 -0.055 0.000 2.924 353 L HA 0.025 4.685 4.340 0.533 0.000 0.172 353 L C 2.247 179.093 176.870 -0.041 0.000 1.292 353 L CA 0.057 54.862 54.840 -0.058 0.000 0.870 353 L CB -0.532 41.476 42.059 -0.085 0.000 1.305 353 L HN -0.071 nan 8.230 nan 0.000 0.535 354 V N -0.025 119.868 119.914 -0.036 0.000 2.231 354 V HA -0.373 4.067 4.120 0.533 0.000 0.250 354 V C 2.729 178.808 176.094 -0.025 0.000 1.058 354 V CA 2.470 64.754 62.300 -0.027 0.000 1.022 354 V CB -0.739 31.076 31.823 -0.013 0.000 0.640 354 V HN 0.550 nan 8.190 nan 0.000 0.445 355 S N -1.086 114.605 115.700 -0.016 0.000 2.400 355 S HA -0.217 4.572 4.470 0.533 0.000 0.232 355 S C 2.023 176.614 174.600 -0.016 0.000 1.025 355 S CA 1.431 59.624 58.200 -0.010 0.000 0.993 355 S CB -0.210 62.989 63.200 -0.002 0.000 0.808 355 S HN 0.496 nan 8.310 nan 0.000 0.478 356 K N 0.863 121.250 120.400 -0.021 0.000 2.116 356 K HA 0.156 4.796 4.320 0.533 0.000 0.203 356 K C 2.070 178.658 176.600 -0.020 0.000 1.052 356 K CA 1.010 57.284 56.287 -0.022 0.000 0.952 356 K CB -0.538 31.945 32.500 -0.028 0.000 0.729 356 K HN 0.519 nan 8.250 nan 0.000 0.446 357 M N 0.064 119.653 119.600 -0.018 0.000 2.229 357 M HA -0.070 4.730 4.480 0.533 0.000 0.264 357 M C 2.338 178.626 176.300 -0.020 0.000 1.063 357 M CA 1.293 56.591 55.300 -0.003 0.000 1.114 357 M CB -0.243 32.366 32.600 0.015 0.000 1.387 357 M HN 0.051 nan 8.290 nan 0.000 0.420 358 R N 0.927 121.406 120.500 -0.034 0.000 2.062 358 R HA -0.133 4.526 4.340 0.533 0.000 0.229 358 R C 1.405 177.697 176.300 -0.014 0.000 1.128 358 R CA 1.721 57.800 56.100 -0.034 0.000 0.960 358 R CB -0.113 30.168 30.300 -0.032 0.000 0.855 358 R HN 0.270 nan 8.270 nan 0.000 0.432 359 D N 0.853 121.245 120.400 -0.012 0.000 2.221 359 D HA -0.188 4.772 4.640 0.533 0.000 0.204 359 D C 1.740 178.035 176.300 -0.008 0.000 0.982 359 D CA 1.630 55.626 54.000 -0.007 0.000 0.857 359 D CB -0.033 40.761 40.800 -0.008 0.000 0.934 359 D HN 0.537 nan 8.370 nan 0.000 0.475 360 M N -1.496 118.095 119.600 -0.016 0.000 2.337 360 M HA 0.205 5.005 4.480 0.533 0.000 0.256 360 M C -0.373 175.910 176.300 -0.028 0.000 1.075 360 M CA 0.020 55.302 55.300 -0.031 0.000 1.024 360 M CB 0.348 32.919 32.600 -0.048 0.000 1.429 360 M HN -0.327 nan 8.290 nan 0.000 0.497 361 Q N 3.118 122.919 119.800 0.002 0.000 2.443 361 Q HA -0.129 4.530 4.340 0.533 0.000 0.337 361 Q C -0.414 175.627 176.000 0.068 0.000 1.401 361 Q CA 0.873 56.698 55.803 0.036 0.000 0.943 361 Q CB -1.738 27.038 28.738 0.062 0.000 1.177 361 Q HN 0.838 nan 8.270 nan 0.000 0.394 362 M N -0.498 119.149 119.600 0.078 0.000 2.238 362 M HA 0.299 5.098 4.480 0.533 0.000 0.350 362 M C 0.303 176.761 176.300 0.265 0.000 1.321 362 M CA -0.091 55.279 55.300 0.117 0.000 1.097 362 M CB 0.324 32.982 32.600 0.097 0.000 1.713 362 M HN 0.161 nan 8.290 nan 0.000 0.455 363 D N 3.036 123.583 120.400 0.244 0.000 2.414 363 D HA 0.199 5.159 4.640 0.533 0.000 0.251 363 D C 0.327 176.676 176.300 0.082 0.000 1.252 363 D CA -0.549 53.600 54.000 0.250 0.000 0.999 363 D CB 0.764 41.745 40.800 0.302 0.000 1.093 363 D HN 0.650 nan 8.370 nan 0.000 0.515 364 K N -1.022 119.399 120.400 0.035 0.000 2.148 364 K HA -0.089 4.551 4.320 0.533 0.000 0.204 364 K C 1.967 178.492 176.600 -0.124 0.000 1.050 364 K CA 1.243 57.451 56.287 -0.131 0.000 0.942 364 K CB -0.294 32.189 32.500 -0.029 0.000 0.724 364 K HN 0.435 nan 8.250 nan 0.000 0.446 365 T N 1.572 116.077 114.554 -0.082 0.000 2.708 365 T HA -0.142 4.528 4.350 0.533 0.000 0.266 365 T C 1.598 176.173 174.700 -0.209 0.000 1.037 365 T CA 1.410 63.387 62.100 -0.204 0.000 1.146 365 T CB -0.134 68.464 68.868 -0.449 0.000 0.865 365 T HN 0.344 nan 8.240 nan 0.000 0.435 366 E N 0.648 120.779 120.200 -0.116 0.000 2.077 366 E HA -0.085 4.585 4.350 0.533 0.000 0.193 366 E C 2.196 178.766 176.600 -0.049 0.000 0.989 366 E CA 0.791 57.177 56.400 -0.024 0.000 0.800 366 E CB -0.285 29.470 29.700 0.091 0.000 0.746 366 E HN 0.247 nan 8.360 nan 0.000 0.452 367 L N 1.020 122.163 121.223 -0.135 0.000 2.017 367 L HA -0.078 4.581 4.340 0.533 0.000 0.208 367 L C 2.250 179.042 176.870 -0.130 0.000 1.073 367 L CA 2.342 57.060 54.840 -0.204 0.000 0.745 367 L CB -0.928 40.829 42.059 -0.502 0.000 0.894 367 L HN 0.102 nan 8.230 nan 0.000 0.432 368 G N -1.079 107.660 108.800 -0.102 0.000 2.476 368 G HA2 -0.311 3.969 3.960 0.533 0.000 0.218 368 G HA3 -0.311 3.969 3.960 0.533 0.000 0.218 368 G C 1.581 176.537 174.900 0.093 0.000 1.164 368 G CA 1.134 46.247 45.100 0.021 0.000 0.768 368 G HN 0.563 nan 8.290 nan 0.000 0.560 369 C N -0.380 118.943 119.300 0.040 0.000 2.429 369 C HA 0.057 4.837 4.460 0.533 0.000 0.277 369 C C 2.750 177.811 174.990 0.119 0.000 1.262 369 C CA 0.418 59.487 59.018 0.086 0.000 1.733 369 C CB -0.946 26.837 27.740 0.073 0.000 2.010 369 C HN 0.374 nan 8.230 nan 0.000 0.483 370 L N 0.981 122.248 121.223 0.073 0.000 2.046 370 L HA -0.099 4.560 4.340 0.533 0.000 0.208 370 L C 2.681 179.582 176.870 0.052 0.000 1.077 370 L CA 1.733 56.606 54.840 0.056 0.000 0.747 370 L CB -0.808 41.251 42.059 -0.001 0.000 0.896 370 L HN 0.305 nan 8.230 nan 0.000 0.432 371 R N -1.280 119.244 120.500 0.040 0.000 2.115 371 R HA -0.054 4.606 4.340 0.533 0.000 0.230 371 R C 2.133 178.581 176.300 0.248 0.000 1.111 371 R CA 1.141 57.267 56.100 0.043 0.000 0.976 371 R CB -0.469 29.738 30.300 -0.155 0.000 0.870 371 R HN 0.393 nan 8.270 nan 0.000 0.445 372 A N 1.417 124.393 122.820 0.261 0.000 1.898 372 A HA -0.101 4.539 4.320 0.533 0.000 0.216 372 A C 2.160 179.808 177.584 0.107 0.000 1.181 372 A CA 0.977 53.069 52.037 0.092 0.000 0.620 372 A CB -0.401 18.652 19.000 0.089 0.000 0.819 372 A HN 0.139 nan 8.150 nan 0.000 0.442 373 I N -0.436 120.251 120.570 0.195 0.000 2.208 373 I HA -0.230 4.259 4.170 0.533 0.000 0.245 373 I C 2.318 178.540 176.117 0.174 0.000 1.097 373 I CA 1.154 62.597 61.300 0.239 0.000 1.363 373 I CB -0.273 37.863 38.000 0.227 0.000 1.051 373 I HN 0.152 nan 8.210 nan 0.000 0.413 374 V N 0.582 120.558 119.914 0.103 0.000 2.427 374 V HA -0.256 4.184 4.120 0.533 0.000 0.248 374 V C 2.335 178.465 176.094 0.060 0.000 1.051 374 V CA 1.546 63.882 62.300 0.060 0.000 1.048 374 V CB -0.422 31.403 31.823 0.003 0.000 0.666 374 V HN 0.360 nan 8.190 nan 0.000 0.456 375 L N -0.454 120.785 121.223 0.028 0.000 2.017 375 L HA -0.047 4.612 4.340 0.533 0.000 0.208 375 L C 1.217 178.085 176.870 -0.003 0.000 1.073 375 L CA 1.885 56.691 54.840 -0.058 0.000 0.745 375 L CB -0.571 41.311 42.059 -0.294 0.000 0.894 375 L HN 0.262 nan 8.230 nan 0.000 0.432 376 F N 1.169 121.200 119.950 0.135 0.000 2.659 376 F HA 0.233 5.081 4.527 0.535 0.000 0.360 376 F C 0.585 176.441 175.800 0.094 0.000 1.218 376 F CA -0.806 57.265 58.000 0.117 0.000 1.317 376 F CB -1.536 37.521 39.000 0.095 0.000 1.697 376 F HN 0.147 nan 8.300 nan 0.000 0.637 377 N N 3.935 122.778 118.700 0.239 0.000 2.469 377 N HA 0.164 5.223 4.740 0.533 0.000 0.239 377 N C -1.578 174.012 175.510 0.133 0.000 1.053 377 N CA -2.454 50.688 53.050 0.155 0.000 0.937 377 N CB 1.082 39.630 38.487 0.102 0.000 1.163 377 N HN 0.026 nan 8.380 nan 0.000 0.509 378 P HA -0.040 nan 4.420 nan 0.000 0.228 378 P C -0.165 177.171 177.300 0.061 0.000 1.151 378 P CA 0.806 63.955 63.100 0.082 0.000 0.770 378 P CB 0.564 32.305 31.700 0.068 0.000 0.786 379 D N -0.470 119.965 120.400 0.059 0.000 2.348 379 D HA 0.010 4.970 4.640 0.533 0.000 0.211 379 D C 0.445 176.771 176.300 0.043 0.000 0.998 379 D CA 0.373 54.398 54.000 0.043 0.000 0.873 379 D CB -0.292 40.528 40.800 0.034 0.000 0.925 379 D HN 0.078 nan 8.370 nan 0.000 0.524 380 S N 1.472 117.205 115.700 0.056 0.000 2.784 380 S HA -0.110 4.680 4.470 0.533 0.000 0.322 380 S C 0.530 175.158 174.600 0.048 0.000 1.234 380 S CA 0.149 58.383 58.200 0.057 0.000 1.064 380 S CB 0.518 63.765 63.200 0.078 0.000 0.787 380 S HN 0.168 nan 8.310 nan 0.000 0.506 381 K N 2.149 122.574 120.400 0.042 0.000 2.447 381 K HA 0.280 4.919 4.320 0.533 0.000 0.281 381 K C 1.315 177.937 176.600 0.037 0.000 1.031 381 K CA 0.835 57.144 56.287 0.035 0.000 1.019 381 K CB -0.264 32.255 32.500 0.032 0.000 0.918 381 K HN 0.814 nan 8.250 nan 0.000 0.476 382 G N 3.355 112.173 108.800 0.031 0.000 2.232 382 G HA2 -0.255 4.025 3.960 0.533 0.000 0.226 382 G HA3 -0.255 4.025 3.960 0.533 0.000 0.226 382 G C 0.137 175.053 174.900 0.026 0.000 0.996 382 G CA -0.075 45.042 45.100 0.028 0.000 0.626 382 G HN 0.568 nan 8.290 nan 0.000 0.509 383 L N 1.901 123.142 121.223 0.031 0.000 2.573 383 L HA 0.143 4.803 4.340 0.533 0.000 0.290 383 L C 2.238 179.116 176.870 0.014 0.000 1.247 383 L CA 0.770 55.626 54.840 0.027 0.000 0.876 383 L CB 0.745 42.825 42.059 0.034 0.000 1.123 383 L HN 0.513 nan 8.230 nan 0.000 0.505 384 S N 1.127 116.831 115.700 0.006 0.000 2.425 384 S HA -0.046 4.744 4.470 0.533 0.000 0.225 384 S C 0.853 175.449 174.600 -0.006 0.000 1.024 384 S CA 0.336 58.535 58.200 -0.001 0.000 0.951 384 S CB 0.036 63.231 63.200 -0.007 0.000 0.796 384 S HN 0.737 nan 8.310 nan 0.000 0.498 385 N N 1.664 120.359 118.700 -0.008 0.000 2.790 385 N HA 0.428 5.487 4.740 0.533 0.000 0.256 385 N C -2.641 172.862 175.510 -0.012 0.000 1.409 385 N CA -2.059 50.982 53.050 -0.016 0.000 0.799 385 N CB 1.442 39.911 38.487 -0.030 0.000 1.170 385 N HN -0.019 nan 8.380 nan 0.000 0.507 386 P HA -0.085 nan 4.420 nan 0.000 0.215 386 P C 1.139 178.435 177.300 -0.007 0.000 1.157 386 P CA 1.321 64.425 63.100 0.007 0.000 0.868 386 P CB 0.319 32.027 31.700 0.013 0.000 0.788 387 A N -0.058 122.752 122.820 -0.017 0.000 1.917 387 A HA -0.289 4.351 4.320 0.533 0.000 0.219 387 A C 2.361 179.911 177.584 -0.058 0.000 1.182 387 A CA 2.286 54.306 52.037 -0.030 0.000 0.633 387 A CB -1.389 17.594 19.000 -0.029 0.000 0.819 387 A HN 0.161 nan 8.150 nan 0.000 0.448 388 E N -0.166 119.994 120.200 -0.067 0.000 2.106 388 E HA -0.095 4.575 4.350 0.533 0.000 0.192 388 E C 1.815 178.327 176.600 -0.146 0.000 0.984 388 E CA 1.496 57.832 56.400 -0.108 0.000 0.806 388 E CB -0.406 29.237 29.700 -0.096 0.000 0.750 388 E HN 0.273 nan 8.360 nan 0.000 0.458 389 V N 0.633 120.491 119.914 -0.092 0.000 2.358 389 V HA -0.186 4.253 4.120 0.533 0.000 0.246 389 V C 2.358 178.392 176.094 -0.101 0.000 1.047 389 V CA 1.945 64.194 62.300 -0.085 0.000 1.035 389 V CB -0.601 31.255 31.823 0.055 0.000 0.658 389 V HN 0.292 nan 8.190 nan 0.000 0.452 390 E N 1.046 121.217 120.200 -0.048 0.000 2.085 390 E HA -0.214 4.456 4.350 0.533 0.000 0.194 390 E C 2.095 178.640 176.600 -0.093 0.000 0.994 390 E CA 1.765 58.151 56.400 -0.023 0.000 0.801 390 E CB -0.429 29.272 29.700 0.001 0.000 0.743 390 E HN 0.529 nan 8.360 nan 0.000 0.453 391 A N -0.105 122.628 122.820 -0.145 0.000 1.930 391 A HA -0.094 4.546 4.320 0.533 0.000 0.217 391 A C 2.051 179.461 177.584 -0.290 0.000 1.175 391 A CA 1.219 53.141 52.037 -0.192 0.000 0.627 391 A CB -0.544 18.347 19.000 -0.181 0.000 0.815 391 A HN 0.317 nan 8.150 nan 0.000 0.443 392 L N -0.228 120.752 121.223 -0.405 0.000 2.083 392 L HA -0.096 4.563 4.340 0.533 0.000 0.209 392 L C 2.545 179.119 176.870 -0.492 0.000 1.083 392 L CA 2.123 56.569 54.840 -0.656 0.000 0.752 392 L CB -0.804 40.465 42.059 -1.317 0.000 0.899 392 L HN 0.541 nan 8.230 nan 0.000 0.433 393 R N -0.112 120.213 120.500 -0.292 0.000 2.073 393 R HA -0.165 4.494 4.340 0.533 0.000 0.234 393 R C 2.092 178.218 176.300 -0.290 0.000 1.134 393 R CA 1.585 57.664 56.100 -0.035 0.000 0.952 393 R CB -0.142 30.233 30.300 0.124 0.000 0.850 393 R HN 0.432 nan 8.270 nan 0.000 0.433 394 E N 0.570 120.488 120.200 -0.470 0.000 2.058 394 E HA -0.214 4.456 4.350 0.533 0.000 0.194 394 E C 2.055 178.203 176.600 -0.753 0.000 0.997 394 E CA 1.613 57.423 56.400 -0.984 0.000 0.801 394 E CB -0.027 29.407 29.700 -0.442 0.000 0.746 394 E HN 0.384 nan 8.360 nan 0.000 0.450 395 K N 0.568 120.739 120.400 -0.381 0.000 2.074 395 K HA -0.163 4.477 4.320 0.533 0.000 0.209 395 K C 2.276 178.783 176.600 -0.154 0.000 1.048 395 K CA 1.405 57.558 56.287 -0.223 0.000 0.926 395 K CB -0.274 32.131 32.500 -0.157 0.000 0.713 395 K HN 0.013 nan 8.250 nan 0.000 0.444 396 V N 1.375 121.223 119.914 -0.110 0.000 2.261 396 V HA -0.275 4.165 4.120 0.533 0.000 0.246 396 V C 2.336 178.487 176.094 0.095 0.000 1.047 396 V CA 2.023 64.346 62.300 0.039 0.000 1.015 396 V CB -0.781 31.145 31.823 0.172 0.000 0.642 396 V HN 0.348 nan 8.190 nan 0.000 0.446 397 Y N 1.181 121.576 120.300 0.159 0.000 2.439 397 Y HA 0.210 5.080 4.550 0.532 0.000 0.292 397 Y C 2.249 178.203 175.900 0.090 0.000 1.130 397 Y CA 0.555 58.800 58.100 0.241 0.000 1.254 397 Y CB -1.376 37.308 38.460 0.374 0.000 1.000 397 Y HN 0.078 nan 8.280 nan 0.000 0.554 398 A N 0.375 123.254 122.820 0.098 0.000 1.930 398 A HA -0.114 4.526 4.320 0.533 0.000 0.217 398 A C 2.368 179.938 177.584 -0.023 0.000 1.175 398 A CA 1.696 53.752 52.037 0.032 0.000 0.627 398 A CB -1.018 17.953 19.000 -0.049 0.000 0.815 398 A HN 0.479 nan 8.150 nan 0.000 0.443 399 S N -0.561 115.142 115.700 0.005 0.000 2.371 399 S HA -0.076 4.713 4.470 0.533 0.000 0.224 399 S C 1.837 176.473 174.600 0.061 0.000 1.029 399 S CA 1.206 59.421 58.200 0.025 0.000 0.978 399 S CB -0.344 62.873 63.200 0.028 0.000 0.833 399 S HN 0.506 nan 8.310 nan 0.000 0.466 400 L N 2.239 123.513 121.223 0.084 0.000 2.083 400 L HA -0.015 4.645 4.340 0.533 0.000 0.209 400 L C 2.201 179.094 176.870 0.039 0.000 1.083 400 L CA 1.876 56.803 54.840 0.145 0.000 0.752 400 L CB -0.667 41.557 42.059 0.276 0.000 0.899 400 L HN 0.332 nan 8.230 nan 0.000 0.433 401 E N -0.487 119.486 120.200 -0.378 0.000 2.047 401 E HA -0.220 4.450 4.350 0.533 0.000 0.191 401 E C 2.102 178.566 176.600 -0.225 0.000 0.987 401 E CA 1.121 57.045 56.400 -0.792 0.000 0.799 401 E CB -0.195 28.715 29.700 -1.316 0.000 0.752 401 E HN 0.596 nan 8.360 nan 0.000 0.449 402 A N 0.716 123.473 122.820 -0.106 0.000 1.865 402 A HA -0.249 4.391 4.320 0.533 0.000 0.217 402 A C 2.119 179.759 177.584 0.093 0.000 1.191 402 A CA 1.774 53.808 52.037 -0.006 0.000 0.623 402 A CB -1.260 17.740 19.000 -0.000 0.000 0.826 402 A HN 0.623 nan 8.150 nan 0.000 0.444 403 Y N 0.300 120.616 120.300 0.026 0.000 2.081 403 Y HA -0.354 4.515 4.550 0.532 0.000 0.280 403 Y C 2.634 178.638 175.900 0.172 0.000 1.163 403 Y CA 1.826 59.988 58.100 0.104 0.000 1.135 403 Y CB -0.909 37.613 38.460 0.103 0.000 0.970 403 Y HN 0.386 nan 8.280 nan 0.000 0.498 404 C N 0.870 120.317 119.300 0.245 0.000 2.413 404 C HA -0.175 4.604 4.460 0.533 0.000 0.276 404 C C 2.576 177.653 174.990 0.146 0.000 1.248 404 C CA 1.609 60.768 59.018 0.234 0.000 1.742 404 C CB -1.018 26.879 27.740 0.263 0.000 2.017 404 C HN 0.542 nan 8.230 nan 0.000 0.481 405 K N -0.722 119.729 120.400 0.085 0.000 2.288 405 K HA -0.114 4.526 4.320 0.533 0.000 0.201 405 K C 1.765 178.391 176.600 0.044 0.000 1.048 405 K CA 1.063 57.388 56.287 0.063 0.000 0.956 405 K CB -0.186 32.338 32.500 0.040 0.000 0.746 405 K HN 0.638 nan 8.250 nan 0.000 0.461 406 H N 0.964 119.986 119.070 -0.080 0.000 2.399 406 H HA 0.058 4.934 4.556 0.533 0.000 0.300 406 H C 1.923 177.121 175.328 -0.217 0.000 1.048 406 H CA 1.397 57.370 56.048 -0.125 0.000 1.370 406 H CB 0.402 30.093 29.762 -0.119 0.000 1.428 406 H HN -0.081 nan 8.280 nan 0.000 0.534 407 K N -0.898 119.271 120.400 -0.384 0.000 2.243 407 K HA -0.001 4.639 4.320 0.533 0.000 0.201 407 K C -0.436 175.724 176.600 -0.733 0.000 1.051 407 K CA 0.609 56.504 56.287 -0.654 0.000 0.970 407 K CB 0.355 32.296 32.500 -0.932 0.000 0.755 407 K HN 0.300 nan 8.250 nan 0.000 0.465 408 Y N -0.308 119.890 120.300 -0.170 0.000 2.495 408 Y HA 0.291 5.161 4.550 0.533 0.000 0.362 408 Y C -2.215 173.647 175.900 -0.064 0.000 0.956 408 Y CA -2.265 55.782 58.100 -0.088 0.000 1.127 408 Y CB 1.260 39.699 38.460 -0.035 0.000 1.173 408 Y HN 0.091 nan 8.280 nan 0.000 0.639 409 P HA -0.209 nan 4.420 nan 0.000 0.218 409 P C 1.513 178.828 177.300 0.025 0.000 1.146 409 P CA 2.299 65.394 63.100 -0.009 0.000 0.813 409 P CB 0.361 32.022 31.700 -0.064 0.000 0.778 410 E N -0.585 119.639 120.200 0.041 0.000 2.478 410 E HA -0.050 4.620 4.350 0.533 0.000 0.194 410 E C 0.939 177.574 176.600 0.058 0.000 1.045 410 E CA 0.425 56.851 56.400 0.042 0.000 0.868 410 E CB -0.832 28.889 29.700 0.036 0.000 0.885 410 E HN 0.454 nan 8.360 nan 0.000 0.505 411 Q N -0.008 119.843 119.800 0.086 0.000 2.706 411 Q HA 0.218 4.878 4.340 0.533 0.000 0.250 411 Q C -1.924 174.119 176.000 0.072 0.000 1.120 411 Q CA -1.818 54.028 55.803 0.071 0.000 0.972 411 Q CB 1.572 30.352 28.738 0.070 0.000 1.173 411 Q HN 0.185 nan 8.270 nan 0.000 0.522 412 P HA -0.163 nan 4.420 nan 0.000 0.216 412 P C 1.015 178.363 177.300 0.080 0.000 1.150 412 P CA 1.103 64.241 63.100 0.064 0.000 0.837 412 P CB 0.285 32.013 31.700 0.047 0.000 0.786 413 G N -1.040 107.796 108.800 0.060 0.000 3.314 413 G HA2 -0.037 4.243 3.960 0.533 0.000 0.238 413 G HA3 -0.037 4.243 3.960 0.533 0.000 0.238 413 G C 1.385 176.315 174.900 0.050 0.000 1.184 413 G CA -0.280 44.854 45.100 0.056 0.000 0.806 413 G HN 0.148 nan 8.290 nan 0.000 0.536 414 R N -0.476 120.063 120.500 0.065 0.000 2.075 414 R HA -0.088 4.572 4.340 0.533 0.000 0.232 414 R C 2.000 178.357 176.300 0.093 0.000 1.126 414 R CA 1.028 57.146 56.100 0.030 0.000 0.963 414 R CB -0.330 29.955 30.300 -0.025 0.000 0.858 414 R HN 0.321 nan 8.270 nan 0.000 0.435 415 F N 1.279 121.232 119.950 0.004 0.000 2.043 415 F HA -0.223 4.623 4.527 0.533 0.000 0.297 415 F C 2.104 177.899 175.800 -0.008 0.000 1.121 415 F CA 1.741 59.753 58.000 0.020 0.000 1.199 415 F CB -0.948 38.077 39.000 0.041 0.000 0.968 415 F HN 0.100 nan 8.300 nan 0.000 0.478 416 A N -0.264 122.440 122.820 -0.193 0.000 1.978 416 A HA -0.241 4.399 4.320 0.533 0.000 0.220 416 A C 2.323 179.779 177.584 -0.213 0.000 1.170 416 A CA 1.855 53.702 52.037 -0.316 0.000 0.636 416 A CB -0.878 18.034 19.000 -0.148 0.000 0.810 416 A HN 0.516 nan 8.150 nan 0.000 0.448 417 K N -1.004 119.327 120.400 -0.115 0.000 2.097 417 K HA -0.086 4.554 4.320 0.533 0.000 0.205 417 K C 1.680 178.222 176.600 -0.097 0.000 1.050 417 K CA 1.042 57.277 56.287 -0.087 0.000 0.938 417 K CB -0.205 32.263 32.500 -0.054 0.000 0.718 417 K HN 0.320 nan 8.250 nan 0.000 0.442 418 L N 0.629 121.793 121.223 -0.098 0.000 2.027 418 L HA -0.156 4.503 4.340 0.533 0.000 0.206 418 L C 2.023 178.820 176.870 -0.123 0.000 1.074 418 L CA 1.293 56.087 54.840 -0.076 0.000 0.745 418 L CB -0.676 41.377 42.059 -0.010 0.000 0.898 418 L HN 0.158 nan 8.230 nan 0.000 0.433 419 L N -1.047 120.038 121.223 -0.230 0.000 2.131 419 L HA -0.156 4.504 4.340 0.533 0.000 0.210 419 L C 2.032 178.799 176.870 -0.172 0.000 1.092 419 L CA 1.440 56.133 54.840 -0.246 0.000 0.759 419 L CB -0.750 41.047 42.059 -0.437 0.000 0.903 419 L HN 0.183 nan 8.230 nan 0.000 0.435 420 L N -1.058 120.072 121.223 -0.156 0.000 2.675 420 L HA -0.024 4.636 4.340 0.533 0.000 0.239 420 L C 1.909 178.726 176.870 -0.088 0.000 1.151 420 L CA -0.068 54.704 54.840 -0.114 0.000 0.905 420 L CB -0.341 41.656 42.059 -0.103 0.000 1.057 420 L HN 0.169 nan 8.230 nan 0.000 0.435 421 R N -0.365 120.084 120.500 -0.086 0.000 2.237 421 R HA 0.173 4.833 4.340 0.533 0.000 0.195 421 R C 2.012 178.266 176.300 -0.075 0.000 0.956 421 R CA 0.357 56.413 56.100 -0.073 0.000 1.029 421 R CB -0.080 30.181 30.300 -0.065 0.000 0.972 421 R HN 0.353 nan 8.270 nan 0.000 0.493 422 L N 0.891 122.067 121.223 -0.078 0.000 2.079 422 L HA -0.127 4.533 4.340 0.533 0.000 0.210 422 L C -0.670 176.158 176.870 -0.069 0.000 1.081 422 L CA 1.497 56.294 54.840 -0.071 0.000 0.752 422 L CB -1.476 40.546 42.059 -0.062 0.000 0.896 422 L HN 0.060 nan 8.230 nan 0.000 0.433 423 P HA -0.159 nan 4.420 nan 0.000 0.216 423 P C 1.582 178.844 177.300 -0.064 0.000 1.153 423 P CA 1.751 64.814 63.100 -0.061 0.000 0.848 423 P CB 0.025 31.690 31.700 -0.058 0.000 0.787 424 A N -0.586 122.194 122.820 -0.068 0.000 1.902 424 A HA -0.192 4.447 4.320 0.533 0.000 0.217 424 A C 2.149 179.681 177.584 -0.087 0.000 1.181 424 A CA 1.502 53.495 52.037 -0.072 0.000 0.623 424 A CB -1.726 17.233 19.000 -0.070 0.000 0.818 424 A HN 0.137 nan 8.150 nan 0.000 0.443 425 L N -0.278 120.889 121.223 -0.093 0.000 2.042 425 L HA -0.174 4.486 4.340 0.533 0.000 0.210 425 L C 2.416 179.222 176.870 -0.107 0.000 1.076 425 L CA 2.536 57.309 54.840 -0.111 0.000 0.749 425 L CB -0.659 41.334 42.059 -0.110 0.000 0.893 425 L HN 0.433 nan 8.230 nan 0.000 0.432 426 R N -0.225 120.222 120.500 -0.088 0.000 2.080 426 R HA -0.154 4.506 4.340 0.533 0.000 0.236 426 R C 2.514 178.764 176.300 -0.082 0.000 1.137 426 R CA 2.110 58.162 56.100 -0.081 0.000 0.943 426 R CB -0.817 29.446 30.300 -0.063 0.000 0.846 426 R HN 0.666 nan 8.270 nan 0.000 0.431 427 S N -0.139 115.516 115.700 -0.075 0.000 2.383 427 S HA -0.103 4.687 4.470 0.533 0.000 0.227 427 S C 2.169 176.716 174.600 -0.087 0.000 1.026 427 S CA 1.387 59.544 58.200 -0.072 0.000 0.981 427 S CB -0.550 62.614 63.200 -0.060 0.000 0.818 427 S HN 0.355 nan 8.310 nan 0.000 0.472 428 I N 2.354 122.862 120.570 -0.104 0.000 2.315 428 I HA -0.067 4.423 4.170 0.533 0.000 0.248 428 I C 2.898 178.928 176.117 -0.145 0.000 1.117 428 I CA 1.083 62.301 61.300 -0.137 0.000 1.404 428 I CB -1.127 36.778 38.000 -0.159 0.000 1.071 428 I HN 0.469 nan 8.210 nan 0.000 0.419 429 G N 1.288 110.013 108.800 -0.126 0.000 2.440 429 G HA2 -0.221 4.059 3.960 0.533 0.000 0.218 429 G HA3 -0.221 4.059 3.960 0.533 0.000 0.218 429 G C 1.717 176.559 174.900 -0.097 0.000 1.154 429 G CA 0.589 45.621 45.100 -0.113 0.000 0.767 429 G HN 0.273 nan 8.290 nan 0.000 0.552 430 L N -0.564 120.602 121.223 -0.094 0.000 2.093 430 L HA 0.005 4.665 4.340 0.533 0.000 0.208 430 L C 2.937 179.756 176.870 -0.085 0.000 1.085 430 L CA 1.102 55.895 54.840 -0.078 0.000 0.755 430 L CB -0.213 41.804 42.059 -0.070 0.000 0.904 430 L HN 0.096 nan 8.230 nan 0.000 0.435 431 K N -0.450 119.890 120.400 -0.099 0.000 2.057 431 K HA -0.117 4.523 4.320 0.533 0.000 0.207 431 K C 2.011 178.556 176.600 -0.091 0.000 1.049 431 K CA 1.308 57.529 56.287 -0.110 0.000 0.931 431 K CB -0.605 31.851 32.500 -0.074 0.000 0.714 431 K HN 0.247 nan 8.250 nan 0.000 0.440 432 C N 0.564 119.793 119.300 -0.120 0.000 2.413 432 C HA -0.011 4.769 4.460 0.533 0.000 0.292 432 C C 2.100 177.125 174.990 0.059 0.000 1.435 432 C CA 0.503 59.447 59.018 -0.124 0.000 1.791 432 C CB -1.162 26.396 27.740 -0.304 0.000 1.784 432 C HN 0.380 nan 8.230 nan 0.000 0.548 433 L N 0.395 121.654 121.223 0.059 0.000 2.357 433 L HA 0.009 4.669 4.340 0.533 0.000 0.211 433 L C 2.579 179.491 176.870 0.070 0.000 1.075 433 L CA 1.035 55.953 54.840 0.130 0.000 0.830 433 L CB -0.469 41.637 42.059 0.078 0.000 0.996 433 L HN 0.445 nan 8.230 nan 0.000 0.467 434 E N -1.116 119.050 120.200 -0.056 0.000 2.478 434 E HA -0.129 4.541 4.350 0.533 0.000 0.194 434 E C 0.756 177.258 176.600 -0.164 0.000 1.045 434 E CA 0.710 57.018 56.400 -0.153 0.000 0.868 434 E CB -0.007 29.517 29.700 -0.295 0.000 0.885 434 E HN 0.588 nan 8.360 nan 0.000 0.505 435 H N -0.000 119.117 119.070 0.078 0.000 2.662 435 H HA 0.237 5.113 4.556 0.534 0.000 0.268 435 H C -0.500 174.906 175.328 0.130 0.000 1.152 435 H CA -0.518 55.587 56.048 0.094 0.000 1.072 435 H CB 0.580 30.409 29.762 0.111 0.000 1.660 435 H HN -0.022 nan 8.280 nan 0.000 0.584 436 L N 0.060 121.428 121.223 0.241 0.000 3.851 436 L HA -0.310 4.350 4.340 0.533 0.000 0.438 436 L C 1.266 178.314 176.870 0.296 0.000 1.171 436 L CA 0.510 55.507 54.840 0.262 0.000 0.895 436 L CB -2.784 39.346 42.059 0.117 0.000 1.800 436 L HN 0.391 nan 8.230 nan 0.000 0.960 437 F N 0.161 120.134 119.950 0.038 0.000 2.063 437 F HA -0.364 4.471 4.527 0.513 0.000 0.298 437 F C 2.203 177.954 175.800 -0.082 0.000 1.105 437 F CA 2.354 60.290 58.000 -0.106 0.000 1.215 437 F CB -0.139 38.648 39.000 -0.355 0.000 0.972 437 F HN 0.145 nan 8.300 nan 0.000 0.483 438 F N -0.584 119.570 119.950 0.340 0.000 2.046 438 F HA -0.191 4.658 4.527 0.537 0.000 0.297 438 F C 2.213 178.102 175.800 0.148 0.000 1.123 438 F CA 1.652 59.785 58.000 0.222 0.000 1.199 438 F CB -1.667 37.542 39.000 0.348 0.000 0.972 438 F HN 0.058 nan 8.300 nan 0.000 0.474 439 F N 1.676 121.790 119.950 0.272 0.000 2.027 439 F HA -0.313 4.533 4.527 0.531 0.000 0.297 439 F C 2.528 178.355 175.800 0.045 0.000 1.129 439 F CA 3.179 61.262 58.000 0.138 0.000 1.195 439 F CB -1.063 38.017 39.000 0.133 0.000 0.960 439 F HN -0.075 nan 8.300 nan 0.000 0.485 440 K N 0.371 121.019 120.400 0.413 0.000 2.063 440 K HA -0.160 4.480 4.320 0.533 0.000 0.208 440 K C 1.946 178.515 176.600 -0.053 0.000 1.048 440 K CA 1.759 58.159 56.287 0.187 0.000 0.928 440 K CB -1.578 31.001 32.500 0.131 0.000 0.713 440 K HN 0.427 nan 8.250 nan 0.000 0.442 441 L N 0.606 121.738 121.223 -0.151 0.000 2.079 441 L HA 0.017 4.677 4.340 0.533 0.000 0.210 441 L C 2.189 178.974 176.870 -0.142 0.000 1.081 441 L CA 1.979 56.679 54.840 -0.234 0.000 0.752 441 L CB -0.066 41.763 42.059 -0.383 0.000 0.896 441 L HN 0.634 nan 8.230 nan 0.000 0.433 442 I N -5.000 115.504 120.570 -0.110 0.000 3.914 442 I HA 0.443 4.932 4.170 0.533 0.000 0.333 442 I C 1.223 177.226 176.117 -0.191 0.000 1.449 442 I CA 0.473 61.704 61.300 -0.115 0.000 1.135 442 I CB -0.225 37.733 38.000 -0.069 0.000 1.073 442 I HN 0.062 nan 8.210 nan 0.000 0.401 443 G N 1.486 110.143 108.800 -0.239 0.000 2.512 443 G HA2 -0.019 4.261 3.960 0.533 0.000 0.193 443 G HA3 -0.019 4.261 3.960 0.533 0.000 0.193 443 G C 0.790 175.582 174.900 -0.180 0.000 1.278 443 G CA 0.667 45.570 45.100 -0.329 0.000 0.722 443 G HN 0.489 nan 8.290 nan 0.000 0.925 444 D N 1.054 121.399 120.400 -0.092 0.000 2.221 444 D HA -0.064 4.896 4.640 0.533 0.000 0.204 444 D C 1.959 178.244 176.300 -0.024 0.000 0.982 444 D CA 1.863 55.851 54.000 -0.021 0.000 0.857 444 D CB -0.571 40.227 40.800 -0.003 0.000 0.934 444 D HN 0.238 nan 8.370 nan 0.000 0.475 445 T N 0.549 115.075 114.554 -0.048 0.000 2.735 445 T HA 0.000 4.670 4.350 0.533 0.000 0.256 445 T C -0.767 173.923 174.700 -0.017 0.000 1.042 445 T CA 1.282 63.364 62.100 -0.032 0.000 1.147 445 T CB -1.060 67.782 68.868 -0.043 0.000 0.865 445 T HN 0.151 nan 8.240 nan 0.000 0.421 446 P HA -0.023 nan 4.420 nan 0.000 0.216 446 P C 1.359 178.675 177.300 0.026 0.000 1.150 446 P CA 1.030 64.117 63.100 -0.023 0.000 0.843 446 P CB -0.160 31.495 31.700 -0.075 0.000 0.787 447 I N -0.840 119.737 120.570 0.011 0.000 2.286 447 I HA -0.207 4.283 4.170 0.533 0.000 0.245 447 I C 1.590 177.794 176.117 0.144 0.000 1.104 447 I CA 1.549 62.900 61.300 0.084 0.000 1.397 447 I CB -0.663 37.370 38.000 0.055 0.000 1.072 447 I HN -0.107 nan 8.210 nan 0.000 0.417 448 D N 0.274 120.720 120.400 0.077 0.000 2.219 448 D HA -0.129 4.831 4.640 0.533 0.000 0.205 448 D C 2.119 178.453 176.300 0.057 0.000 0.970 448 D CA 1.126 55.163 54.000 0.061 0.000 0.851 448 D CB -0.077 40.739 40.800 0.027 0.000 0.943 448 D HN 0.204 nan 8.370 nan 0.000 0.488 449 T N 0.065 114.660 114.554 0.068 0.000 2.639 449 T HA -0.132 4.538 4.350 0.533 0.000 0.261 449 T C 1.588 176.340 174.700 0.087 0.000 1.053 449 T CA 0.780 62.915 62.100 0.059 0.000 1.158 449 T CB -0.562 68.340 68.868 0.057 0.000 0.863 449 T HN 0.131 nan 8.240 nan 0.000 0.413 450 F N 2.229 122.171 119.950 -0.014 0.000 2.032 450 F HA -0.217 4.629 4.527 0.531 0.000 0.297 450 F C 2.024 177.821 175.800 -0.005 0.000 1.125 450 F CA 1.500 59.494 58.000 -0.009 0.000 1.202 450 F CB -0.880 38.115 39.000 -0.008 0.000 0.958 450 F HN 0.063 nan 8.300 nan 0.000 0.491 451 L N -0.424 120.775 121.223 -0.040 0.000 2.021 451 L HA -0.339 4.321 4.340 0.533 0.000 0.215 451 L C 2.639 179.404 176.870 -0.176 0.000 1.074 451 L CA 1.666 56.408 54.840 -0.163 0.000 0.760 451 L CB -0.812 41.268 42.059 0.034 0.000 0.889 451 L HN 0.320 nan 8.230 nan 0.000 0.433 452 M N -0.537 119.008 119.600 -0.092 0.000 2.213 452 M HA -0.152 4.648 4.480 0.533 0.000 0.263 452 M C 2.202 178.439 176.300 -0.105 0.000 1.062 452 M CA 1.607 56.861 55.300 -0.077 0.000 1.105 452 M CB -0.850 31.727 32.600 -0.038 0.000 1.385 452 M HN 0.369 nan 8.290 nan 0.000 0.417 453 E N -0.383 119.734 120.200 -0.139 0.000 2.028 453 E HA -0.134 4.536 4.350 0.533 0.000 0.190 453 E C 2.116 178.605 176.600 -0.185 0.000 0.984 453 E CA 0.852 57.172 56.400 -0.134 0.000 0.800 453 E CB -0.233 29.398 29.700 -0.114 0.000 0.758 453 E HN 0.358 nan 8.360 nan 0.000 0.448 454 M N 1.039 120.442 119.600 -0.329 0.000 2.163 454 M HA -0.167 4.633 4.480 0.533 0.000 0.258 454 M C 2.394 178.581 176.300 -0.188 0.000 1.071 454 M CA 1.343 56.446 55.300 -0.328 0.000 1.093 454 M CB -0.921 31.347 32.600 -0.553 0.000 1.285 454 M HN 0.145 nan 8.290 nan 0.000 0.420 455 L N 0.345 121.468 121.223 -0.167 0.000 2.275 455 L HA -0.092 4.568 4.340 0.533 0.000 0.215 455 L C 0.994 177.817 176.870 -0.079 0.000 1.119 455 L CA 0.897 55.677 54.840 -0.100 0.000 0.790 455 L CB -1.766 40.246 42.059 -0.078 0.000 0.919 455 L HN 0.566 nan 8.230 nan 0.000 0.443 456 E N 0.000 120.147 120.200 -0.089 0.000 2.725 456 E HA 0.000 4.670 4.350 0.533 0.000 0.291 456 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 456 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 456 E HN 0.000 nan 8.360 nan 0.000 0.440