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_D 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 LMEMLEAPH 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 0.000 177.296 177.300 -0.007 0.000 1.155 231 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 231 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 232 V N 1.939 121.864 119.914 0.019 0.000 3.078 232 V HA -0.181 3.940 4.120 0.001 0.000 0.265 232 V C 1.769 177.860 176.094 -0.006 0.000 1.122 232 V CA 2.135 64.441 62.300 0.010 0.000 1.141 232 V CB -0.176 31.672 31.823 0.041 0.000 0.735 232 V HN 0.497 nan 8.190 nan 0.000 0.498 233 E N 0.054 120.262 120.200 0.013 0.000 2.112 233 E HA -0.106 4.244 4.350 0.001 0.000 0.190 233 E C 2.242 178.839 176.600 -0.005 0.000 0.979 233 E CA 0.683 57.091 56.400 0.013 0.000 0.814 233 E CB -0.362 29.355 29.700 0.029 0.000 0.762 233 E HN 0.476 nan 8.360 nan 0.000 0.460 234 R N 0.363 120.851 120.500 -0.020 0.000 2.293 234 R HA -0.057 4.284 4.340 0.001 0.000 0.219 234 R C 1.308 177.573 176.300 -0.057 0.000 1.091 234 R CA 0.720 56.795 56.100 -0.043 0.000 1.004 234 R CB 0.033 30.296 30.300 -0.063 0.000 0.865 234 R HN 0.129 nan 8.270 nan 0.000 0.469 235 I N 0.068 120.616 120.570 -0.038 0.000 2.512 235 I HA -0.186 3.985 4.170 0.001 0.000 0.247 235 I C 2.134 178.269 176.117 0.030 0.000 1.094 235 I CA 0.593 61.881 61.300 -0.020 0.000 1.427 235 I CB -1.161 36.835 38.000 -0.006 0.000 1.149 235 I HN 0.260 nan 8.210 nan 0.000 0.438 236 L N 1.202 122.424 121.223 -0.003 0.000 2.083 236 L HA -0.171 4.170 4.340 0.001 0.000 0.209 236 L C 2.352 179.236 176.870 0.024 0.000 1.083 236 L CA 2.076 56.913 54.840 -0.005 0.000 0.752 236 L CB -0.877 41.160 42.059 -0.038 0.000 0.899 236 L HN 0.274 nan 8.230 nan 0.000 0.433 237 E N 0.522 120.734 120.200 0.020 0.000 2.150 237 E HA -0.148 4.203 4.350 0.001 0.000 0.193 237 E C 2.005 178.631 176.600 0.044 0.000 0.985 237 E CA 1.286 57.701 56.400 0.025 0.000 0.814 237 E CB 0.086 29.793 29.700 0.010 0.000 0.752 237 E HN 0.589 nan 8.360 nan 0.000 0.466 238 A N 0.550 123.399 122.820 0.048 0.000 2.014 238 A HA -0.126 4.195 4.320 0.001 0.000 0.218 238 A C 2.052 179.821 177.584 0.308 0.000 1.163 238 A CA 1.566 53.658 52.037 0.092 0.000 0.652 238 A CB -0.285 18.660 19.000 -0.093 0.000 0.808 238 A HN 0.173 nan 8.150 nan 0.000 0.449 239 E N -0.039 120.300 120.200 0.232 0.000 2.112 239 E HA 0.036 4.387 4.350 0.001 0.000 0.190 239 E C 1.786 178.410 176.600 0.040 0.000 0.979 239 E CA 0.723 57.201 56.400 0.130 0.000 0.814 239 E CB -0.239 29.486 29.700 0.041 0.000 0.762 239 E HN 0.571 nan 8.360 nan 0.000 0.460 240 L N -0.353 120.897 121.223 0.045 0.000 2.179 240 L HA 0.095 4.436 4.340 0.001 0.000 0.208 240 L C 1.981 178.877 176.870 0.044 0.000 1.096 240 L CA 0.830 55.689 54.840 0.033 0.000 0.779 240 L CB -0.247 41.831 42.059 0.032 0.000 0.922 240 L HN 0.129 nan 8.230 nan 0.000 0.443 241 A N -0.618 122.238 122.820 0.060 0.000 2.252 241 A HA 0.297 4.618 4.320 0.001 0.000 0.207 241 A C 1.518 179.144 177.584 0.069 0.000 1.194 241 A CA 1.213 53.286 52.037 0.060 0.000 0.809 241 A CB -0.586 18.447 19.000 0.055 0.000 0.814 241 A HN 0.292 nan 8.150 nan 0.000 0.482 242 V N -2.626 117.327 119.914 0.065 0.000 3.497 242 V HA 0.495 4.615 4.120 0.001 0.000 0.272 242 V C 0.870 176.973 176.094 0.015 0.000 1.474 242 V CA 0.969 63.299 62.300 0.049 0.000 1.025 242 V CB -0.930 30.925 31.823 0.054 0.000 0.820 242 V HN 0.454 nan 8.190 nan 0.000 0.437 243 E N 1.386 121.591 120.200 0.008 0.000 2.415 243 E HA 0.478 4.829 4.350 0.001 0.000 0.262 243 E C -1.239 175.378 176.600 0.029 0.000 1.038 243 E CA -0.488 55.917 56.400 0.007 0.000 0.921 243 E CB -1.262 28.446 29.700 0.014 0.000 0.950 243 E HN 1.042 nan 8.360 nan 0.000 0.438 244 P HA 0.517 nan 4.420 nan 0.000 0.268 244 P C 0.417 177.744 177.300 0.045 0.000 1.204 244 P CA 0.858 63.984 63.100 0.043 0.000 0.768 244 P CB 0.203 31.931 31.700 0.046 0.000 0.842 245 K N 0.566 120.993 120.400 0.045 0.000 2.863 245 K HA 0.584 4.904 4.320 0.001 0.000 0.315 245 K C 1.736 178.362 176.600 0.044 0.000 1.051 245 K CA 1.743 58.055 56.287 0.043 0.000 1.028 245 K CB -1.290 31.234 32.500 0.041 0.000 1.129 245 K HN 0.811 nan 8.250 nan 0.000 0.459 246 T N -2.124 112.455 114.554 0.041 0.000 3.040 246 T HA 0.447 4.798 4.350 0.001 0.000 0.266 246 T C 1.754 176.478 174.700 0.040 0.000 1.005 246 T CA 1.234 63.359 62.100 0.041 0.000 0.906 246 T CB 0.117 69.007 68.868 0.037 0.000 1.082 246 T HN 0.744 nan 8.240 nan 0.000 0.531 247 E N 0.649 120.872 120.200 0.037 0.000 2.400 247 E HA 0.371 4.722 4.350 0.001 0.000 0.195 247 E C 2.057 178.679 176.600 0.038 0.000 1.012 247 E CA 1.201 57.621 56.400 0.034 0.000 0.875 247 E CB -1.132 28.585 29.700 0.029 0.000 0.859 247 E HN 0.646 nan 8.360 nan 0.000 0.498 248 T N -2.327 112.254 114.554 0.045 0.000 3.057 248 T HA 0.335 4.685 4.350 0.001 0.000 0.254 248 T C 1.985 176.726 174.700 0.070 0.000 1.094 248 T CA 1.579 63.711 62.100 0.052 0.000 1.088 248 T CB -0.445 68.454 68.868 0.053 0.000 0.934 248 T HN 0.661 nan 8.240 nan 0.000 0.497 249 Y N 0.104 120.446 120.300 0.070 0.000 2.436 249 Y HA 0.590 5.141 4.550 0.001 0.000 0.288 249 Y C 2.725 178.669 175.900 0.074 0.000 1.112 249 Y CA 0.935 59.090 58.100 0.091 0.000 1.220 249 Y CB -0.635 37.874 38.460 0.082 0.000 1.073 249 Y HN 0.339 nan 8.280 nan 0.000 0.552 250 V N 0.435 120.380 119.914 0.051 0.000 2.341 250 V HA 0.104 4.225 4.120 0.001 0.000 0.240 250 V C 2.090 178.200 176.094 0.027 0.000 1.035 250 V CA 2.881 65.203 62.300 0.036 0.000 1.033 250 V CB -1.522 30.320 31.823 0.030 0.000 0.678 250 V HN 0.485 nan 8.190 nan 0.000 0.464 251 E N 0.699 120.915 120.200 0.027 0.000 2.065 251 E HA -0.219 4.132 4.350 0.001 0.000 0.201 251 E C 2.383 178.992 176.600 0.015 0.000 1.016 251 E CA 2.967 59.378 56.400 0.019 0.000 0.818 251 E CB -1.234 28.479 29.700 0.021 0.000 0.749 251 E HN 1.412 nan 8.360 nan 0.000 0.453 252 A N 0.979 123.814 122.820 0.025 0.000 1.972 252 A HA -0.027 4.294 4.320 0.001 0.000 0.219 252 A C 2.489 180.067 177.584 -0.010 0.000 1.169 252 A CA 2.337 54.385 52.037 0.018 0.000 0.635 252 A CB -1.461 17.570 19.000 0.053 0.000 0.810 252 A HN 0.853 nan 8.150 nan 0.000 0.446 253 N N -1.123 117.576 118.700 -0.003 0.000 2.061 253 N HA -0.087 4.654 4.740 0.001 0.000 0.193 253 N C 2.059 177.547 175.510 -0.036 0.000 1.030 253 N CA 3.845 56.878 53.050 -0.029 0.000 0.856 253 N CB -0.753 37.736 38.487 0.004 0.000 1.023 253 N HN 0.887 nan 8.380 nan 0.000 0.424 254 M N -2.169 117.420 119.600 -0.018 0.000 2.514 254 M HA 0.581 5.061 4.480 0.001 0.000 0.258 254 M C 2.132 178.421 176.300 -0.018 0.000 1.159 254 M CA 1.392 56.681 55.300 -0.018 0.000 1.116 254 M CB -0.576 32.019 32.600 -0.009 0.000 1.333 254 M HN 1.760 nan 8.290 nan 0.000 0.487 255 G N -1.368 107.424 108.800 -0.014 0.000 2.155 255 G HA2 0.279 4.240 3.960 0.001 0.000 0.135 255 G HA3 0.279 4.240 3.960 0.001 0.000 0.135 255 G C 0.423 175.320 174.900 -0.005 0.000 1.023 255 G CA 0.300 45.393 45.100 -0.012 0.000 0.688 255 G HN 1.955 nan 8.290 nan 0.000 0.499 256 L N -1.427 119.795 121.223 -0.001 0.000 2.645 256 L HA 0.762 5.103 4.340 0.001 0.000 0.234 256 L C 1.109 177.982 176.870 0.005 0.000 1.165 256 L CA 1.772 56.613 54.840 0.002 0.000 0.944 256 L CB -1.774 40.288 42.059 0.005 0.000 1.149 256 L HN 1.245 nan 8.230 nan 0.000 0.446 257 N N -0.747 117.955 118.700 0.004 0.000 2.477 257 N HA 0.805 5.546 4.740 0.001 0.000 0.284 257 N C -0.839 174.673 175.510 0.003 0.000 1.182 257 N CA -0.481 52.573 53.050 0.006 0.000 0.949 257 N CB -0.033 38.460 38.487 0.011 0.000 1.204 257 N HN 0.499 nan 8.380 nan 0.000 0.526 258 P HA 0.690 nan 4.420 nan 0.000 0.342 258 P C 1.146 178.446 177.300 -0.001 0.000 1.384 258 P CA 2.715 65.815 63.100 -0.000 0.000 0.837 258 P CB -0.451 31.248 31.700 -0.001 0.000 2.025 259 S N -3.281 112.417 115.700 -0.002 0.000 2.524 259 S HA 0.135 4.606 4.470 0.001 0.000 0.249 259 S C 1.391 175.990 174.600 -0.003 0.000 1.261 259 S CA 1.945 60.143 58.200 -0.003 0.000 1.551 259 S CB -2.582 60.616 63.200 -0.002 0.000 1.976 259 S HN 2.578 nan 8.310 nan 0.000 0.639 260 S N -0.175 115.523 115.700 -0.004 0.000 3.798 260 S HA 0.385 4.856 4.470 0.001 0.000 0.351 260 S C -0.330 174.267 174.600 -0.006 0.000 0.789 260 S CA 1.378 59.575 58.200 -0.005 0.000 1.322 260 S CB -1.743 61.455 63.200 -0.003 0.000 1.663 260 S HN 2.392 nan 8.310 nan 0.000 0.521 261 P HA 0.573 nan 4.420 nan 0.000 0.257 261 P C 0.740 178.034 177.300 -0.010 0.000 1.359 261 P CA 1.390 64.483 63.100 -0.012 0.000 1.239 261 P CB -1.090 30.600 31.700 -0.017 0.000 1.549 262 N N 0.104 118.801 118.700 -0.005 0.000 2.200 262 N HA 0.351 5.092 4.740 0.001 0.000 0.233 262 N C 0.971 176.484 175.510 0.005 0.000 1.236 262 N CA 1.185 54.235 53.050 -0.001 0.000 0.845 262 N CB 0.589 39.076 38.487 0.001 0.000 1.257 262 N HN 0.559 nan 8.380 nan 0.000 0.472 263 D N 1.185 121.589 120.400 0.006 0.000 2.957 263 D HA 0.376 5.017 4.640 0.001 0.000 0.352 263 D C -2.676 173.628 176.300 0.007 0.000 1.352 263 D CA -0.765 53.245 54.000 0.017 0.000 0.831 263 D CB -0.186 40.628 40.800 0.024 0.000 1.147 263 D HN 0.296 nan 8.370 nan 0.000 0.467 264 P HA -0.031 nan 4.420 nan 0.000 0.157 264 P C 0.703 177.973 177.300 -0.050 0.000 1.179 264 P CA 0.585 63.665 63.100 -0.033 0.000 0.933 264 P CB 0.242 31.914 31.700 -0.047 0.000 1.577 265 V N -0.743 119.153 119.914 -0.029 0.000 3.368 265 V HA -0.034 4.087 4.120 0.001 0.000 0.255 265 V C 2.228 178.308 176.094 -0.023 0.000 1.466 265 V CA 0.972 63.248 62.300 -0.040 0.000 1.095 265 V CB -0.140 31.687 31.823 0.007 0.000 0.899 265 V HN 0.150 nan 8.190 nan 0.000 0.440 266 T N 0.402 114.951 114.554 -0.009 0.000 2.894 266 T HA -0.073 4.278 4.350 0.001 0.000 0.258 266 T C 1.638 176.331 174.700 -0.011 0.000 1.043 266 T CA 1.702 63.799 62.100 -0.005 0.000 1.141 266 T CB -0.270 68.598 68.868 0.000 0.000 0.873 266 T HN 0.494 nan 8.240 nan 0.000 0.449 267 N N 0.997 119.688 118.700 -0.015 0.000 2.037 267 N HA -0.145 4.596 4.740 0.001 0.000 0.196 267 N C 1.634 177.137 175.510 -0.013 0.000 1.034 267 N CA 1.387 54.429 53.050 -0.014 0.000 0.861 267 N CB -0.333 38.142 38.487 -0.019 0.000 1.039 267 N HN 0.226 nan 8.380 nan 0.000 0.427 268 I N 0.925 121.480 120.570 -0.025 0.000 2.286 268 I HA -0.243 3.927 4.170 0.001 0.000 0.248 268 I C 2.337 178.450 176.117 -0.006 0.000 1.115 268 I CA 0.941 62.231 61.300 -0.016 0.000 1.392 268 I CB -0.472 37.506 38.000 -0.037 0.000 1.065 268 I HN 0.298 nan 8.210 nan 0.000 0.418 269 C N -0.188 119.105 119.300 -0.011 0.000 2.462 269 C HA -0.170 4.291 4.460 0.001 0.000 0.278 269 C C 3.291 178.274 174.990 -0.011 0.000 1.253 269 C CA 1.223 60.235 59.018 -0.010 0.000 1.713 269 C CB -1.659 26.076 27.740 -0.009 0.000 2.049 269 C HN 0.616 nan 8.230 nan 0.000 0.477 270 Q N 0.639 120.433 119.800 -0.009 0.000 2.096 270 Q HA -0.051 4.290 4.340 0.001 0.000 0.204 270 Q C 2.256 178.254 176.000 -0.002 0.000 0.982 270 Q CA 2.280 58.077 55.803 -0.009 0.000 0.850 270 Q CB -1.135 27.597 28.738 -0.010 0.000 0.901 270 Q HN 0.791 nan 8.270 nan 0.000 0.422 271 A N 0.601 123.423 122.820 0.004 0.000 1.972 271 A HA 0.264 4.585 4.320 0.001 0.000 0.219 271 A C 2.662 180.254 177.584 0.013 0.000 1.169 271 A CA 2.034 54.080 52.037 0.015 0.000 0.635 271 A CB -0.679 18.334 19.000 0.021 0.000 0.810 271 A HN 1.078 nan 8.150 nan 0.000 0.446 272 A N -0.167 122.652 122.820 -0.001 0.000 1.872 272 A HA -0.123 4.198 4.320 0.001 0.000 0.214 272 A C 1.858 179.432 177.584 -0.016 0.000 1.187 272 A CA 1.587 53.611 52.037 -0.021 0.000 0.614 272 A CB -0.511 18.466 19.000 -0.039 0.000 0.826 272 A HN 0.429 nan 8.150 nan 0.000 0.442 273 D N 0.005 120.400 120.400 -0.008 0.000 2.104 273 D HA -0.150 4.491 4.640 0.001 0.000 0.194 273 D C 2.426 178.762 176.300 0.059 0.000 0.994 273 D CA 2.280 56.286 54.000 0.011 0.000 0.830 273 D CB -0.248 40.549 40.800 -0.004 0.000 0.959 273 D HN 0.502 nan 8.370 nan 0.000 0.452 274 K N 0.987 121.414 120.400 0.046 0.000 2.020 274 K HA -0.241 4.079 4.320 0.001 0.000 0.212 274 K C 2.139 178.822 176.600 0.138 0.000 1.050 274 K CA 1.879 58.217 56.287 0.085 0.000 0.929 274 K CB -1.172 31.358 32.500 0.049 0.000 0.714 274 K HN 0.056 nan 8.250 nan 0.000 0.443 275 Q N -0.400 119.448 119.800 0.080 0.000 2.061 275 Q HA -0.073 4.267 4.340 0.001 0.000 0.204 275 Q C 2.176 178.217 176.000 0.068 0.000 0.984 275 Q CA 1.742 57.584 55.803 0.065 0.000 0.846 275 Q CB -0.484 28.276 28.738 0.037 0.000 0.902 275 Q HN 0.520 nan 8.270 nan 0.000 0.421 276 L N -0.426 120.827 121.223 0.050 0.000 2.046 276 L HA -0.118 4.223 4.340 0.001 0.000 0.208 276 L C 1.969 178.888 176.870 0.081 0.000 1.077 276 L CA 1.652 56.510 54.840 0.030 0.000 0.747 276 L CB -0.762 41.284 42.059 -0.022 0.000 0.896 276 L HN 0.330 nan 8.230 nan 0.000 0.432 277 F N 0.391 120.341 119.950 0.000 0.000 2.075 277 F HA -0.262 4.266 4.527 0.002 0.000 0.297 277 F C 2.578 178.399 175.800 0.035 0.000 1.113 277 F CA 2.374 60.384 58.000 0.015 0.000 1.218 277 F CB -0.924 38.082 39.000 0.011 0.000 0.984 277 F HN 0.277 nan 8.300 nan 0.000 0.472 278 T N -0.810 113.776 114.554 0.053 0.000 2.929 278 T HA -0.185 4.166 4.350 0.001 0.000 0.271 278 T C 1.857 176.539 174.700 -0.029 0.000 1.085 278 T CA 1.217 63.299 62.100 -0.030 0.000 1.125 278 T CB -0.806 68.123 68.868 0.101 0.000 0.874 278 T HN 0.305 nan 8.240 nan 0.000 0.494 279 L N 1.440 122.661 121.223 -0.002 0.000 2.056 279 L HA 0.112 4.453 4.340 0.001 0.000 0.207 279 L C 2.565 179.485 176.870 0.084 0.000 1.078 279 L CA 1.246 56.121 54.840 0.057 0.000 0.749 279 L CB -0.749 41.344 42.059 0.056 0.000 0.901 279 L HN 0.164 nan 8.230 nan 0.000 0.433 280 V N -0.238 119.651 119.914 -0.042 0.000 2.295 280 V HA -0.271 3.850 4.120 0.001 0.000 0.246 280 V C 2.488 178.495 176.094 -0.145 0.000 1.049 280 V CA 1.944 64.194 62.300 -0.083 0.000 1.024 280 V CB -0.777 30.980 31.823 -0.110 0.000 0.648 280 V HN 0.469 nan 8.190 nan 0.000 0.447 281 E N -0.917 119.131 120.200 -0.253 0.000 2.070 281 E HA -0.325 4.026 4.350 0.001 0.000 0.197 281 E C 1.929 178.461 176.600 -0.112 0.000 1.004 281 E CA 2.091 58.354 56.400 -0.229 0.000 0.805 281 E CB -0.297 29.223 29.700 -0.299 0.000 0.744 281 E HN 0.793 nan 8.360 nan 0.000 0.451 282 W N 1.351 122.523 121.300 -0.213 0.000 2.355 282 W HA -0.178 4.482 4.660 0.000 0.000 0.309 282 W C 2.368 178.730 176.519 -0.262 0.000 1.206 282 W CA 2.095 59.323 57.345 -0.196 0.000 1.284 282 W CB -0.415 28.939 29.460 -0.178 0.000 1.145 282 W HN 0.012 nan 8.180 nan 0.000 0.502 283 A N 0.696 123.187 122.820 -0.547 0.000 1.933 283 A HA -0.197 4.124 4.320 0.001 0.000 0.218 283 A C 1.985 179.071 177.584 -0.829 0.000 1.175 283 A CA 1.874 53.235 52.037 -1.126 0.000 0.628 283 A CB -0.713 17.651 19.000 -1.062 0.000 0.814 283 A HN 0.383 nan 8.150 nan 0.000 0.444 284 K N -0.553 119.631 120.400 -0.359 0.000 2.211 284 K HA -0.063 4.258 4.320 0.001 0.000 0.203 284 K C 1.749 178.255 176.600 -0.156 0.000 1.050 284 K CA 0.967 57.197 56.287 -0.094 0.000 0.945 284 K CB -0.123 32.354 32.500 -0.039 0.000 0.732 284 K HN 0.394 nan 8.250 nan 0.000 0.451 285 R N 0.511 120.837 120.500 -0.290 0.000 2.313 285 R HA 0.096 4.437 4.340 0.001 0.000 0.199 285 R C 0.220 176.328 176.300 -0.320 0.000 0.958 285 R CA 0.172 56.120 56.100 -0.253 0.000 1.047 285 R CB 0.172 30.336 30.300 -0.226 0.000 0.955 285 R HN 0.032 nan 8.270 nan 0.000 0.481 286 I N 2.779 123.085 120.570 -0.441 0.000 2.352 286 I HA 0.191 4.361 4.170 0.001 0.000 0.290 286 I C -2.150 173.903 176.117 -0.106 0.000 1.036 286 I CA -3.476 57.599 61.300 -0.375 0.000 1.336 286 I CB 0.875 38.500 38.000 -0.624 0.000 1.407 286 I HN -0.312 nan 8.210 nan 0.000 0.497 287 P HA -0.001 nan 4.420 nan 0.000 0.260 287 P C -0.009 177.219 177.300 -0.120 0.000 1.172 287 P CA 0.817 63.777 63.100 -0.233 0.000 0.760 287 P CB 0.060 31.516 31.700 -0.405 0.000 0.773 288 H N -0.860 118.270 119.070 0.100 0.000 4.123 288 H HA -0.269 4.288 4.556 0.001 0.000 0.146 288 H C 0.994 176.430 175.328 0.179 0.000 0.800 288 H CA 0.594 56.692 56.048 0.083 0.000 1.256 288 H CB -2.019 27.735 29.762 -0.013 0.000 0.848 288 H HN 0.405 nan 8.280 nan 0.000 0.462 289 F N 2.091 122.196 119.950 0.260 0.000 2.095 289 F HA -0.192 4.336 4.527 0.001 0.000 0.298 289 F C 2.256 178.118 175.800 0.103 0.000 1.104 289 F CA 2.135 60.270 58.000 0.225 0.000 1.232 289 F CB -0.157 38.841 39.000 -0.004 0.000 0.987 289 F HN 0.087 nan 8.300 nan 0.000 0.475 290 S N -0.376 115.392 115.700 0.114 0.000 2.481 290 S HA -0.136 4.335 4.470 0.001 0.000 0.231 290 S C 1.498 176.070 174.600 -0.047 0.000 0.996 290 S CA 1.023 59.219 58.200 -0.007 0.000 0.942 290 S CB -0.419 62.824 63.200 0.072 0.000 0.768 290 S HN 0.504 nan 8.310 nan 0.000 0.520 291 E N 0.260 120.458 120.200 -0.004 0.000 2.511 291 E HA 0.105 4.456 4.350 0.001 0.000 0.196 291 E C -0.133 176.429 176.600 -0.062 0.000 1.066 291 E CA -0.104 56.286 56.400 -0.016 0.000 0.871 291 E CB 0.085 29.797 29.700 0.021 0.000 0.863 291 E HN 0.226 nan 8.360 nan 0.000 0.520 292 L N 0.784 121.938 121.223 -0.116 0.000 2.439 292 L HA 0.289 4.630 4.340 0.001 0.000 0.259 292 L C -2.267 174.518 176.870 -0.142 0.000 1.129 292 L CA -2.353 52.402 54.840 -0.141 0.000 0.803 292 L CB 0.448 42.379 42.059 -0.214 0.000 1.161 292 L HN -0.223 nan 8.230 nan 0.000 0.462 293 P HA 0.030 nan 4.420 nan 0.000 0.268 293 P C 0.429 177.667 177.300 -0.102 0.000 1.205 293 P CA -0.232 62.817 63.100 -0.085 0.000 0.771 293 P CB 0.539 32.205 31.700 -0.058 0.000 0.858 294 L N 3.516 124.695 121.223 -0.074 0.000 1.978 294 L HA -0.269 4.071 4.340 0.001 0.000 0.218 294 L C 1.543 178.383 176.870 -0.050 0.000 1.075 294 L CA 2.192 56.995 54.840 -0.062 0.000 0.767 294 L CB -1.111 40.928 42.059 -0.032 0.000 0.890 294 L HN 0.330 nan 8.230 nan 0.000 0.434 295 D N -0.369 120.012 120.400 -0.031 0.000 2.133 295 D HA -0.201 4.440 4.640 0.001 0.000 0.195 295 D C 1.842 178.134 176.300 -0.014 0.000 0.997 295 D CA 1.616 55.608 54.000 -0.014 0.000 0.840 295 D CB -0.316 40.479 40.800 -0.008 0.000 0.947 295 D HN 0.476 nan 8.370 nan 0.000 0.452 296 D N 0.202 120.580 120.400 -0.037 0.000 2.178 296 D HA -0.085 4.556 4.640 0.001 0.000 0.202 296 D C 2.123 178.391 176.300 -0.053 0.000 0.974 296 D CA 0.541 54.522 54.000 -0.032 0.000 0.841 296 D CB -0.171 40.602 40.800 -0.045 0.000 0.953 296 D HN 0.351 nan 8.370 nan 0.000 0.478 297 Q N 0.078 119.793 119.800 -0.142 0.000 2.050 297 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 297 Q C 2.334 178.379 176.000 0.074 0.000 0.980 297 Q CA 0.891 56.562 55.803 -0.220 0.000 0.840 297 Q CB 0.034 28.574 28.738 -0.330 0.000 0.898 297 Q HN 0.161 nan 8.270 nan 0.000 0.424 298 V N 1.273 121.219 119.914 0.053 0.000 2.261 298 V HA -0.288 3.833 4.120 0.001 0.000 0.246 298 V C 2.218 178.376 176.094 0.106 0.000 1.047 298 V CA 1.654 64.006 62.300 0.087 0.000 1.015 298 V CB -0.545 31.308 31.823 0.050 0.000 0.642 298 V HN 0.354 nan 8.190 nan 0.000 0.446 299 I N -0.340 120.278 120.570 0.081 0.000 2.118 299 I HA -0.326 3.844 4.170 0.001 0.000 0.241 299 I C 2.382 178.575 176.117 0.126 0.000 1.070 299 I CA 1.875 63.229 61.300 0.089 0.000 1.327 299 I CB -0.384 37.654 38.000 0.063 0.000 1.034 299 I HN 0.272 nan 8.210 nan 0.000 0.405 300 L N -0.044 121.271 121.223 0.152 0.000 2.083 300 L HA -0.234 4.107 4.340 0.001 0.000 0.209 300 L C 2.530 179.523 176.870 0.205 0.000 1.083 300 L CA 1.292 56.248 54.840 0.192 0.000 0.752 300 L CB -0.521 41.702 42.059 0.274 0.000 0.899 300 L HN 0.304 nan 8.230 nan 0.000 0.433 301 L N -0.769 120.599 121.223 0.242 0.000 2.056 301 L HA -0.164 4.176 4.340 0.001 0.000 0.207 301 L C 2.828 179.870 176.870 0.286 0.000 1.078 301 L CA 1.156 56.138 54.840 0.236 0.000 0.749 301 L CB -0.387 41.806 42.059 0.223 0.000 0.901 301 L HN 0.164 nan 8.230 nan 0.000 0.433 302 R N -0.328 120.322 120.500 0.249 0.000 2.092 302 R HA -0.097 4.243 4.340 0.001 0.000 0.231 302 R C 2.326 178.820 176.300 0.324 0.000 1.119 302 R CA 1.227 57.513 56.100 0.311 0.000 0.970 302 R CB -0.314 30.094 30.300 0.181 0.000 0.864 302 R HN 0.339 nan 8.270 nan 0.000 0.440 303 A N -0.248 122.686 122.820 0.190 0.000 2.014 303 A HA 0.009 4.329 4.320 0.001 0.000 0.218 303 A C 1.927 179.529 177.584 0.029 0.000 1.163 303 A CA 1.555 53.654 52.037 0.104 0.000 0.652 303 A CB -0.116 18.936 19.000 0.087 0.000 0.808 303 A HN 0.452 nan 8.150 nan 0.000 0.449 304 G N -1.590 107.243 108.800 0.055 0.000 3.079 304 G HA2 0.090 4.051 3.960 0.001 0.000 0.233 304 G HA3 0.090 4.051 3.960 0.001 0.000 0.233 304 G C 1.234 176.071 174.900 -0.105 0.000 1.062 304 G CA 0.497 45.570 45.100 -0.045 0.000 0.809 304 G HN 0.699 nan 8.290 nan 0.000 0.535 305 W N 3.595 124.891 121.300 -0.007 0.000 2.290 305 W HA -0.334 4.327 4.660 0.001 0.000 0.311 305 W C 1.407 177.893 176.519 -0.054 0.000 1.238 305 W CA 1.436 58.762 57.345 -0.031 0.000 1.255 305 W CB -1.088 28.363 29.460 -0.014 0.000 1.145 305 W HN 0.359 nan 8.180 nan 0.000 0.506 306 N N 1.243 119.189 118.700 -1.255 0.000 2.006 306 N HA -0.278 4.463 4.740 0.001 0.000 0.196 306 N C 1.557 176.767 175.510 -0.500 0.000 1.057 306 N CA 2.388 54.719 53.050 -1.198 0.000 0.853 306 N CB -1.308 36.442 38.487 -1.228 0.000 1.051 306 N HN 0.333 nan 8.380 nan 0.000 0.423 307 E N 0.158 120.127 120.200 -0.384 0.000 2.160 307 E HA -0.096 4.254 4.350 0.001 0.000 0.195 307 E C 2.012 178.469 176.600 -0.238 0.000 0.991 307 E CA 0.740 56.986 56.400 -0.257 0.000 0.810 307 E CB -0.215 29.366 29.700 -0.198 0.000 0.742 307 E HN 0.387 nan 8.360 nan 0.000 0.466 308 L N 0.487 121.575 121.223 -0.225 0.000 2.046 308 L HA -0.199 4.142 4.340 0.001 0.000 0.208 308 L C 2.388 179.110 176.870 -0.247 0.000 1.077 308 L CA 0.592 55.283 54.840 -0.247 0.000 0.747 308 L CB -0.293 41.635 42.059 -0.219 0.000 0.896 308 L HN 0.232 nan 8.230 nan 0.000 0.432 309 L N -0.291 120.839 121.223 -0.156 0.000 2.044 309 L HA -0.178 4.163 4.340 0.001 0.000 0.205 309 L C 2.507 179.326 176.870 -0.086 0.000 1.075 309 L CA 1.856 56.659 54.840 -0.062 0.000 0.747 309 L CB -0.703 41.379 42.059 0.038 0.000 0.903 309 L HN 0.251 nan 8.230 nan 0.000 0.435 310 I N -0.043 120.414 120.570 -0.187 0.000 2.208 310 I HA -0.299 3.872 4.170 0.001 0.000 0.245 310 I C 2.703 178.356 176.117 -0.773 0.000 1.097 310 I CA 1.194 62.159 61.300 -0.560 0.000 1.363 310 I CB -0.370 37.451 38.000 -0.297 0.000 1.051 310 I HN 0.187 nan 8.210 nan 0.000 0.413 311 A N 0.119 122.681 122.820 -0.429 0.000 1.902 311 A HA -0.197 4.124 4.320 0.001 0.000 0.217 311 A C 2.489 179.891 177.584 -0.302 0.000 1.181 311 A CA 2.239 54.069 52.037 -0.345 0.000 0.623 311 A CB -0.661 18.181 19.000 -0.262 0.000 0.818 311 A HN 0.407 nan 8.150 nan 0.000 0.443 312 S N -0.104 115.434 115.700 -0.270 0.000 2.345 312 S HA -0.120 4.350 4.470 0.001 0.000 0.220 312 S C 1.692 176.274 174.600 -0.030 0.000 1.031 312 S CA 1.606 59.716 58.200 -0.151 0.000 0.996 312 S CB -0.677 62.437 63.200 -0.144 0.000 0.882 312 S HN 0.867 nan 8.310 nan 0.000 0.445 313 F N 2.107 122.055 119.950 -0.003 0.000 2.234 313 F HA 0.129 4.657 4.527 0.001 0.000 0.299 313 F C 2.135 177.944 175.800 0.013 0.000 1.087 313 F CA 0.728 58.745 58.000 0.027 0.000 1.340 313 F CB -1.122 37.939 39.000 0.101 0.000 1.031 313 F HN 0.009 nan 8.300 nan 0.000 0.500 314 S N -0.197 115.248 115.700 -0.426 0.000 2.368 314 S HA -0.227 4.243 4.470 0.001 0.000 0.225 314 S C 2.080 176.625 174.600 -0.092 0.000 1.030 314 S CA 1.318 59.364 58.200 -0.258 0.000 0.999 314 S CB -0.825 62.133 63.200 -0.403 0.000 0.844 314 S HN 0.657 nan 8.310 nan 0.000 0.459 315 H N 1.244 120.226 119.070 -0.147 0.000 2.428 315 H HA 0.128 4.685 4.556 0.001 0.000 0.296 315 H C 2.181 177.485 175.328 -0.039 0.000 1.062 315 H CA 1.071 57.065 56.048 -0.091 0.000 1.350 315 H CB 0.025 29.726 29.762 -0.102 0.000 1.403 315 H HN 0.264 nan 8.280 nan 0.000 0.533 316 R N -0.066 120.473 120.500 0.065 0.000 2.148 316 R HA -0.026 4.315 4.340 0.001 0.000 0.227 316 R C 2.215 178.515 176.300 0.000 0.000 1.103 316 R CA 1.026 57.158 56.100 0.054 0.000 0.983 316 R CB 0.127 30.485 30.300 0.097 0.000 0.874 316 R HN 0.150 nan 8.270 nan 0.000 0.451 317 S N 0.830 116.535 115.700 0.008 0.000 2.555 317 S HA 0.041 4.512 4.470 0.001 0.000 0.230 317 S C 1.679 176.242 174.600 -0.062 0.000 0.978 317 S CA 0.409 58.605 58.200 -0.007 0.000 0.934 317 S CB -0.058 63.163 63.200 0.035 0.000 0.766 317 S HN 0.251 nan 8.310 nan 0.000 0.533 318 I N 1.545 122.042 120.570 -0.121 0.000 2.361 318 I HA -0.219 3.951 4.170 0.001 0.000 0.251 318 I C 2.588 178.658 176.117 -0.079 0.000 1.133 318 I CA 0.995 62.215 61.300 -0.134 0.000 1.413 318 I CB -0.368 37.491 38.000 -0.235 0.000 1.073 318 I HN 0.305 nan 8.210 nan 0.000 0.424 319 A N 0.277 123.062 122.820 -0.058 0.000 1.930 319 A HA -0.060 4.260 4.320 0.001 0.000 0.217 319 A C 1.428 179.011 177.584 -0.001 0.000 1.175 319 A CA 0.744 52.769 52.037 -0.020 0.000 0.627 319 A CB -0.578 18.421 19.000 -0.001 0.000 0.815 319 A HN 0.225 nan 8.150 nan 0.000 0.443 320 V N 0.450 120.362 119.914 -0.003 0.000 2.732 320 V HA 0.277 4.398 4.120 0.001 0.000 0.297 320 V C 0.057 176.147 176.094 -0.006 0.000 1.060 320 V CA -0.779 61.525 62.300 0.007 0.000 1.038 320 V CB 0.978 32.801 31.823 -0.001 0.000 1.003 320 V HN 0.325 nan 8.190 nan 0.000 0.481 321 K N 4.426 124.836 120.400 0.017 0.000 2.310 321 K HA 0.143 4.464 4.320 0.001 0.000 0.290 321 K C -0.225 176.385 176.600 0.018 0.000 1.077 321 K CA 0.118 56.420 56.287 0.026 0.000 0.922 321 K CB 0.001 32.536 32.500 0.058 0.000 1.057 321 K HN 0.953 nan 8.250 nan 0.000 0.479 322 D N 2.001 122.404 120.400 0.005 0.000 2.697 322 D HA -0.185 4.455 4.640 0.001 0.000 0.238 322 D C 0.106 176.411 176.300 0.008 0.000 1.152 322 D CA 1.415 55.429 54.000 0.024 0.000 0.666 322 D CB -0.669 40.182 40.800 0.085 0.000 1.037 322 D HN 0.881 nan 8.370 nan 0.000 0.423 323 G N -1.148 107.610 108.800 -0.071 0.000 2.619 323 G HA2 0.655 4.616 3.960 0.001 0.000 0.305 323 G HA3 0.655 4.616 3.960 0.001 0.000 0.305 323 G C -0.977 173.877 174.900 -0.078 0.000 1.330 323 G CA -0.849 44.201 45.100 -0.083 0.000 0.789 323 G HN 0.127 nan 8.290 nan 0.000 0.487 324 I N 0.014 120.575 120.570 -0.015 0.000 2.530 324 I HA 0.525 4.696 4.170 0.001 0.000 0.297 324 I C -0.865 175.220 176.117 -0.053 0.000 1.011 324 I CA -0.879 60.421 61.300 0.000 0.000 1.107 324 I CB 2.096 40.097 38.000 0.002 0.000 1.285 324 I HN 0.359 nan 8.210 nan 0.000 0.436 325 L N 5.966 127.135 121.223 -0.089 0.000 2.325 325 L HA 0.551 4.892 4.340 0.001 0.000 0.278 325 L C -0.341 176.244 176.870 -0.475 0.000 1.023 325 L CA 0.197 54.853 54.840 -0.306 0.000 0.811 325 L CB 1.439 43.432 42.059 -0.111 0.000 1.249 325 L HN 0.640 nan 8.230 nan 0.000 0.431 326 L N 3.403 123.970 121.223 -1.094 0.000 3.048 326 L HA 0.556 4.897 4.340 0.001 0.000 0.278 326 L C 0.717 177.487 176.870 -0.167 0.000 1.057 326 L CA 0.655 55.198 54.840 -0.496 0.000 1.073 326 L CB 0.330 42.228 42.059 -0.268 0.000 1.802 326 L HN 0.764 nan 8.230 nan 0.000 0.562 327 A N -0.903 121.958 122.820 0.069 0.000 3.507 327 A HA 0.065 4.386 4.320 0.001 0.000 0.159 327 A C 0.401 178.252 177.584 0.445 0.000 1.313 327 A CA 0.100 52.345 52.037 0.345 0.000 1.300 327 A CB -0.280 18.857 19.000 0.228 0.000 1.020 327 A HN -0.012 nan 8.150 nan 0.000 0.470 328 T N 2.743 117.453 114.554 0.259 0.000 2.775 328 T HA 0.463 4.813 4.350 0.001 0.000 0.287 328 T C 0.808 175.160 174.700 -0.579 0.000 0.909 328 T CA 0.756 62.700 62.100 -0.261 0.000 1.081 328 T CB -0.267 68.440 68.868 -0.268 0.000 0.891 328 T HN 1.789 nan 8.240 nan 0.000 0.544 329 G N 3.591 112.319 108.800 -0.121 0.000 2.447 329 G HA2 -0.165 3.796 3.960 0.001 0.000 0.257 329 G HA3 -0.165 3.796 3.960 0.001 0.000 0.257 329 G C 0.777 175.678 174.900 0.002 0.000 0.220 329 G CA -0.021 45.061 45.100 -0.030 0.000 1.103 329 G HN 0.982 nan 8.290 nan 0.000 0.502 330 L N -0.855 120.492 121.223 0.208 0.000 5.144 330 L HA -0.312 4.029 4.340 0.001 0.000 0.440 330 L C 1.607 178.669 176.870 0.320 0.000 1.049 330 L CA 2.276 57.267 54.840 0.253 0.000 1.070 330 L CB -2.196 39.974 42.059 0.185 0.000 1.866 330 L HN 1.088 nan 8.230 nan 0.000 0.743 331 H N -2.251 116.869 119.070 0.082 0.000 1.452 331 H HA -0.221 4.335 4.556 0.002 0.000 0.090 331 H C 0.724 176.144 175.328 0.154 0.000 1.657 331 H CA 1.222 57.314 56.048 0.074 0.000 1.901 331 H CB -1.385 28.384 29.762 0.011 0.000 2.257 331 H HN 0.060 nan 8.280 nan 0.000 0.961 332 V N 2.762 122.831 119.914 0.258 0.000 2.655 332 V HA 0.162 4.283 4.120 0.001 0.000 0.300 332 V C 0.843 177.033 176.094 0.159 0.000 1.044 332 V CA 0.489 62.902 62.300 0.188 0.000 1.095 332 V CB 0.392 32.267 31.823 0.088 0.000 0.952 332 V HN 0.484 nan 8.190 nan 0.000 0.485 333 H N 3.112 122.194 119.070 0.020 0.000 2.864 333 H HA 0.397 4.954 4.556 0.001 0.000 0.354 333 H C 0.813 175.846 175.328 -0.491 0.000 1.208 333 H CA -0.953 55.085 56.048 -0.016 0.000 1.191 333 H CB 1.909 31.667 29.762 -0.006 0.000 1.889 333 H HN 0.395 nan 8.280 nan 0.000 0.574 334 R N 0.750 120.942 120.500 -0.514 0.000 2.170 334 R HA -0.174 4.166 4.340 0.001 0.000 0.242 334 R C 1.651 177.732 176.300 -0.365 0.000 1.145 334 R CA 1.857 57.481 56.100 -0.793 0.000 0.984 334 R CB -0.034 30.071 30.300 -0.324 0.000 0.869 334 R HN 0.603 nan 8.270 nan 0.000 0.455 335 N N -0.205 118.389 118.700 -0.177 0.000 2.058 335 N HA -0.146 4.595 4.740 0.001 0.000 0.191 335 N C 1.472 176.945 175.510 -0.063 0.000 1.037 335 N CA 2.020 55.023 53.050 -0.078 0.000 0.848 335 N CB -0.721 37.728 38.487 -0.064 0.000 1.021 335 N HN 0.033 nan 8.380 nan 0.000 0.422 336 S N 1.549 117.188 115.700 -0.103 0.000 2.353 336 S HA -0.029 4.442 4.470 0.001 0.000 0.222 336 S C 2.337 176.860 174.600 -0.129 0.000 1.035 336 S CA 1.460 59.599 58.200 -0.102 0.000 1.025 336 S CB -0.713 62.431 63.200 -0.094 0.000 0.902 336 S HN 0.687 nan 8.310 nan 0.000 0.440 337 A N 1.307 124.000 122.820 -0.211 0.000 1.908 337 A HA -0.226 4.094 4.320 0.001 0.000 0.218 337 A C 1.940 179.491 177.584 -0.056 0.000 1.181 337 A CA 2.272 54.215 52.037 -0.156 0.000 0.627 337 A CB -1.012 17.811 19.000 -0.294 0.000 0.818 337 A HN 0.622 nan 8.150 nan 0.000 0.445 338 H N 1.001 119.973 119.070 -0.162 0.000 2.293 338 H HA -0.108 4.448 4.556 0.001 0.000 0.300 338 H C 2.467 177.757 175.328 -0.064 0.000 1.082 338 H CA 2.436 58.428 56.048 -0.095 0.000 1.308 338 H CB -0.229 29.472 29.762 -0.101 0.000 1.375 338 H HN 0.531 nan 8.280 nan 0.000 0.495 339 S N -0.465 115.183 115.700 -0.088 0.000 2.442 339 S HA -0.054 4.417 4.470 0.001 0.000 0.236 339 S C 2.178 176.708 174.600 -0.117 0.000 1.007 339 S CA 0.698 58.824 58.200 -0.124 0.000 0.965 339 S CB -0.388 62.779 63.200 -0.055 0.000 0.773 339 S HN 0.534 nan 8.310 nan 0.000 0.504 340 A N 0.809 123.570 122.820 -0.099 0.000 2.218 340 A HA 0.564 4.885 4.320 0.001 0.000 0.209 340 A C 1.778 179.332 177.584 -0.051 0.000 1.168 340 A CA 0.531 52.524 52.037 -0.073 0.000 0.804 340 A CB -1.026 17.919 19.000 -0.092 0.000 0.834 340 A HN 1.500 nan 8.150 nan 0.000 0.482 341 G N -1.288 107.459 108.800 -0.089 0.000 2.136 341 G HA2 -0.184 3.776 3.960 0.001 0.000 0.242 341 G HA3 -0.184 3.776 3.960 0.001 0.000 0.242 341 G C 0.541 175.439 174.900 -0.004 0.000 0.989 341 G CA 0.716 45.773 45.100 -0.071 0.000 0.682 341 G HN 1.660 nan 8.290 nan 0.000 0.522 342 V N -2.673 117.273 119.914 0.054 0.000 2.838 342 V HA 0.725 4.846 4.120 0.001 0.000 0.363 342 V C 1.698 177.924 176.094 0.221 0.000 1.324 342 V CA 0.872 63.271 62.300 0.164 0.000 1.220 342 V CB 0.047 32.088 31.823 0.364 0.000 1.328 342 V HN 0.755 nan 8.190 nan 0.000 0.595 343 G N 1.113 109.996 108.800 0.139 0.000 2.422 343 G HA2 -0.086 3.875 3.960 0.001 0.000 0.218 343 G HA3 -0.086 3.875 3.960 0.001 0.000 0.218 343 G C 1.508 176.522 174.900 0.191 0.000 1.146 343 G CA 1.248 46.447 45.100 0.164 0.000 0.769 343 G HN 0.863 nan 8.290 nan 0.000 0.547 344 A N 1.224 124.114 122.820 0.116 0.000 1.877 344 A HA 0.018 4.339 4.320 0.001 0.000 0.216 344 A C 2.368 179.980 177.584 0.046 0.000 1.186 344 A CA 1.709 53.788 52.037 0.070 0.000 0.620 344 A CB -0.397 18.613 19.000 0.017 0.000 0.822 344 A HN 0.807 nan 8.150 nan 0.000 0.443 345 I N -3.121 117.455 120.570 0.010 0.000 2.676 345 I HA -0.042 4.129 4.170 0.001 0.000 0.259 345 I C 2.029 178.064 176.117 -0.138 0.000 1.194 345 I CA 1.432 62.670 61.300 -0.103 0.000 1.473 345 I CB -0.410 37.474 38.000 -0.194 0.000 1.096 345 I HN 0.236 nan 8.210 nan 0.000 0.443 346 F N 2.200 122.081 119.950 -0.115 0.000 2.146 346 F HA -0.164 4.364 4.527 0.001 0.000 0.298 346 F C 2.049 177.830 175.800 -0.031 0.000 1.096 346 F CA 1.827 59.808 58.000 -0.032 0.000 1.275 346 F CB -0.445 38.648 39.000 0.155 0.000 1.008 346 F HN 0.086 nan 8.300 nan 0.000 0.480 347 D N 0.347 120.888 120.400 0.236 0.000 2.123 347 D HA -0.166 4.475 4.640 0.001 0.000 0.196 347 D C 2.336 178.610 176.300 -0.043 0.000 0.992 347 D CA 0.995 55.062 54.000 0.110 0.000 0.833 347 D CB -0.300 40.568 40.800 0.113 0.000 0.954 347 D HN 0.250 nan 8.370 nan 0.000 0.455 348 R N 0.626 121.088 120.500 -0.064 0.000 2.081 348 R HA -0.062 4.279 4.340 0.001 0.000 0.235 348 R C 2.511 178.723 176.300 -0.147 0.000 1.131 348 R CA 0.369 56.412 56.100 -0.095 0.000 0.960 348 R CB -1.126 29.118 30.300 -0.093 0.000 0.856 348 R HN 0.183 nan 8.270 nan 0.000 0.436 349 V N 1.838 121.626 119.914 -0.210 0.000 2.287 349 V HA -0.229 3.892 4.120 0.001 0.000 0.248 349 V C 2.565 178.519 176.094 -0.233 0.000 1.053 349 V CA 1.648 63.812 62.300 -0.227 0.000 1.027 349 V CB -0.520 31.158 31.823 -0.242 0.000 0.646 349 V HN 0.198 nan 8.190 nan 0.000 0.447 350 L N -0.758 120.279 121.223 -0.310 0.000 2.027 350 L HA -0.152 4.189 4.340 0.001 0.000 0.206 350 L C 2.676 179.458 176.870 -0.147 0.000 1.074 350 L CA 1.984 56.675 54.840 -0.249 0.000 0.745 350 L CB -0.979 40.913 42.059 -0.279 0.000 0.898 350 L HN 0.322 nan 8.230 nan 0.000 0.433 351 T N -0.497 113.986 114.554 -0.119 0.000 2.674 351 T HA -0.188 4.163 4.350 0.001 0.000 0.265 351 T C 1.710 176.360 174.700 -0.082 0.000 1.039 351 T CA 1.539 63.592 62.100 -0.080 0.000 1.150 351 T CB -0.058 68.776 68.868 -0.057 0.000 0.864 351 T HN 0.376 nan 8.240 nan 0.000 0.427 352 E N -0.573 119.570 120.200 -0.095 0.000 2.340 352 E HA 0.106 4.457 4.350 0.001 0.000 0.194 352 E C 1.308 177.845 176.600 -0.105 0.000 0.996 352 E CA 0.289 56.634 56.400 -0.092 0.000 0.869 352 E CB 0.274 29.920 29.700 -0.090 0.000 0.835 352 E HN 0.209 nan 8.360 nan 0.000 0.493 353 L N -0.860 120.288 121.223 -0.124 0.000 2.777 353 L HA 0.041 4.381 4.340 0.001 0.000 0.172 353 L C 2.049 178.845 176.870 -0.124 0.000 1.179 353 L CA 0.600 55.359 54.840 -0.134 0.000 0.859 353 L CB -0.780 41.173 42.059 -0.177 0.000 1.269 353 L HN -0.081 nan 8.230 nan 0.000 0.511 354 V N -0.434 119.400 119.914 -0.134 0.000 2.233 354 V HA -0.279 3.842 4.120 0.001 0.000 0.247 354 V C 2.522 178.554 176.094 -0.104 0.000 1.050 354 V CA 2.176 64.403 62.300 -0.122 0.000 1.010 354 V CB -0.931 30.817 31.823 -0.126 0.000 0.637 354 V HN 0.400 nan 8.190 nan 0.000 0.444 355 S N -0.652 114.992 115.700 -0.094 0.000 2.359 355 S HA -0.236 4.235 4.470 0.001 0.000 0.224 355 S C 2.056 176.617 174.600 -0.066 0.000 1.035 355 S CA 1.709 59.866 58.200 -0.072 0.000 1.018 355 S CB -0.349 62.813 63.200 -0.062 0.000 0.876 355 S HN 0.428 nan 8.310 nan 0.000 0.448 356 K N 1.310 121.668 120.400 -0.070 0.000 2.097 356 K HA 0.133 4.454 4.320 0.001 0.000 0.206 356 K C 2.006 178.570 176.600 -0.061 0.000 1.049 356 K CA 1.228 57.477 56.287 -0.064 0.000 0.933 356 K CB -0.346 32.112 32.500 -0.069 0.000 0.717 356 K HN 0.346 nan 8.250 nan 0.000 0.442 357 M N -0.554 119.005 119.600 -0.067 0.000 2.229 357 M HA -0.118 4.363 4.480 0.001 0.000 0.264 357 M C 2.223 178.487 176.300 -0.061 0.000 1.063 357 M CA 1.362 56.630 55.300 -0.053 0.000 1.114 357 M CB -0.102 32.465 32.600 -0.054 0.000 1.387 357 M HN 0.067 nan 8.290 nan 0.000 0.420 358 R N 0.617 121.073 120.500 -0.074 0.000 2.057 358 R HA -0.136 4.205 4.340 0.001 0.000 0.229 358 R C 1.369 177.646 176.300 -0.038 0.000 1.136 358 R CA 1.742 57.804 56.100 -0.065 0.000 0.952 358 R CB -0.095 30.166 30.300 -0.065 0.000 0.848 358 R HN 0.255 nan 8.270 nan 0.000 0.430 359 D N 0.775 121.153 120.400 -0.037 0.000 2.218 359 D HA -0.173 4.468 4.640 0.001 0.000 0.204 359 D C 1.680 177.965 176.300 -0.024 0.000 0.976 359 D CA 1.532 55.516 54.000 -0.026 0.000 0.853 359 D CB -0.019 40.764 40.800 -0.028 0.000 0.939 359 D HN 0.521 nan 8.370 nan 0.000 0.481 360 M N -1.417 118.161 119.600 -0.036 0.000 2.333 360 M HA 0.216 4.697 4.480 0.001 0.000 0.257 360 M C -0.398 175.873 176.300 -0.048 0.000 1.078 360 M CA -0.056 55.212 55.300 -0.053 0.000 1.005 360 M CB 0.462 33.015 32.600 -0.078 0.000 1.444 360 M HN -0.319 nan 8.290 nan 0.000 0.496 361 Q N 2.160 121.953 119.800 -0.012 0.000 2.443 361 Q HA -0.158 4.182 4.340 0.001 0.000 0.337 361 Q C -0.264 175.770 176.000 0.056 0.000 1.401 361 Q CA 0.864 56.684 55.803 0.028 0.000 0.943 361 Q CB -1.647 27.136 28.738 0.074 0.000 1.177 361 Q HN 0.802 nan 8.270 nan 0.000 0.394 362 M N 2.229 121.856 119.600 0.046 0.000 2.327 362 M HA -0.015 4.466 4.480 0.001 0.000 0.353 362 M C 0.503 176.929 176.300 0.209 0.000 1.539 362 M CA 0.526 55.879 55.300 0.089 0.000 1.039 362 M CB 0.304 32.959 32.600 0.091 0.000 1.967 362 M HN 0.270 nan 8.290 nan 0.000 0.459 363 D N 4.691 125.206 120.400 0.193 0.000 2.451 363 D HA 0.175 4.815 4.640 0.001 0.000 0.259 363 D C 0.260 176.596 176.300 0.061 0.000 1.201 363 D CA -0.386 53.738 54.000 0.207 0.000 1.028 363 D CB 0.613 41.561 40.800 0.246 0.000 1.095 363 D HN 0.582 nan 8.370 nan 0.000 0.539 364 K N -0.995 119.407 120.400 0.005 0.000 2.283 364 K HA -0.067 4.253 4.320 0.001 0.000 0.202 364 K C 1.683 178.193 176.600 -0.149 0.000 1.048 364 K CA 1.095 57.285 56.287 -0.163 0.000 0.948 364 K CB -0.226 32.227 32.500 -0.078 0.000 0.742 364 K HN 0.452 nan 8.250 nan 0.000 0.458 365 T N 1.605 116.082 114.554 -0.130 0.000 2.812 365 T HA -0.087 4.264 4.350 0.001 0.000 0.264 365 T C 1.568 176.099 174.700 -0.281 0.000 1.042 365 T CA 1.119 63.064 62.100 -0.258 0.000 1.140 365 T CB -0.040 68.521 68.868 -0.513 0.000 0.870 365 T HN 0.359 nan 8.240 nan 0.000 0.445 366 E N 1.180 121.248 120.200 -0.219 0.000 2.110 366 E HA -0.092 4.259 4.350 0.001 0.000 0.193 366 E C 2.201 178.748 176.600 -0.089 0.000 0.988 366 E CA 0.763 57.098 56.400 -0.109 0.000 0.804 366 E CB -0.375 29.327 29.700 0.003 0.000 0.745 366 E HN 0.265 nan 8.360 nan 0.000 0.458 367 L N 1.534 122.672 121.223 -0.142 0.000 2.046 367 L HA -0.044 4.297 4.340 0.001 0.000 0.208 367 L C 2.299 179.086 176.870 -0.137 0.000 1.077 367 L CA 2.254 56.982 54.840 -0.188 0.000 0.747 367 L CB -0.834 40.978 42.059 -0.412 0.000 0.896 367 L HN 0.108 nan 8.230 nan 0.000 0.432 368 G N -1.237 107.498 108.800 -0.108 0.000 2.421 368 G HA2 -0.280 3.681 3.960 0.001 0.000 0.216 368 G HA3 -0.280 3.681 3.960 0.001 0.000 0.216 368 G C 1.595 176.538 174.900 0.071 0.000 1.171 368 G CA 1.008 46.116 45.100 0.013 0.000 0.775 368 G HN 0.539 nan 8.290 nan 0.000 0.543 369 C N 0.246 119.556 119.300 0.016 0.000 2.429 369 C HA 0.067 4.527 4.460 0.001 0.000 0.277 369 C C 2.926 177.969 174.990 0.088 0.000 1.262 369 C CA 0.508 59.563 59.018 0.063 0.000 1.733 369 C CB -1.045 26.725 27.740 0.049 0.000 2.010 369 C HN 0.432 nan 8.230 nan 0.000 0.483 370 L N 0.230 121.475 121.223 0.036 0.000 2.046 370 L HA -0.174 4.166 4.340 0.001 0.000 0.208 370 L C 2.886 179.769 176.870 0.022 0.000 1.077 370 L CA 1.602 56.454 54.840 0.019 0.000 0.747 370 L CB -0.686 41.350 42.059 -0.037 0.000 0.896 370 L HN 0.383 nan 8.230 nan 0.000 0.432 371 R N -0.075 120.430 120.500 0.008 0.000 2.081 371 R HA -0.125 4.216 4.340 0.001 0.000 0.235 371 R C 2.445 178.849 176.300 0.174 0.000 1.131 371 R CA 1.286 57.391 56.100 0.009 0.000 0.960 371 R CB -0.515 29.690 30.300 -0.159 0.000 0.856 371 R HN 0.345 nan 8.270 nan 0.000 0.436 372 A N 1.491 124.447 122.820 0.228 0.000 1.902 372 A HA -0.157 4.164 4.320 0.001 0.000 0.217 372 A C 2.184 179.843 177.584 0.124 0.000 1.181 372 A CA 1.270 53.370 52.037 0.105 0.000 0.623 372 A CB -0.526 18.541 19.000 0.111 0.000 0.818 372 A HN 0.178 nan 8.150 nan 0.000 0.443 373 I N -0.587 120.097 120.570 0.190 0.000 2.163 373 I HA -0.245 3.926 4.170 0.001 0.000 0.243 373 I C 2.385 178.602 176.117 0.167 0.000 1.085 373 I CA 1.305 62.744 61.300 0.232 0.000 1.347 373 I CB -0.385 37.733 38.000 0.196 0.000 1.044 373 I HN 0.163 nan 8.210 nan 0.000 0.408 374 V N 0.718 120.687 119.914 0.090 0.000 2.332 374 V HA -0.289 3.832 4.120 0.001 0.000 0.248 374 V C 2.390 178.514 176.094 0.051 0.000 1.055 374 V CA 1.887 64.215 62.300 0.046 0.000 1.038 374 V CB -0.516 31.300 31.823 -0.010 0.000 0.651 374 V HN 0.379 nan 8.190 nan 0.000 0.450 375 L N -0.705 120.532 121.223 0.023 0.000 2.046 375 L HA -0.038 4.303 4.340 0.001 0.000 0.208 375 L C 1.225 178.078 176.870 -0.028 0.000 1.077 375 L CA 1.813 56.620 54.840 -0.054 0.000 0.747 375 L CB -0.556 41.364 42.059 -0.233 0.000 0.896 375 L HN 0.257 nan 8.230 nan 0.000 0.432 376 F N 1.168 121.204 119.950 0.143 0.000 2.666 376 F HA 0.230 4.757 4.527 0.000 0.000 0.362 376 F C 0.639 176.502 175.800 0.105 0.000 1.190 376 F CA -0.805 57.276 58.000 0.135 0.000 1.328 376 F CB -1.470 37.599 39.000 0.116 0.000 1.682 376 F HN 0.126 nan 8.300 nan 0.000 0.623 377 N N 3.919 122.760 118.700 0.236 0.000 2.439 377 N HA 0.122 4.863 4.740 0.001 0.000 0.243 377 N C -1.479 174.114 175.510 0.139 0.000 1.088 377 N CA -2.299 50.844 53.050 0.155 0.000 0.940 377 N CB 1.035 39.583 38.487 0.102 0.000 1.180 377 N HN 0.053 nan 8.380 nan 0.000 0.505 378 P HA -0.046 nan 4.420 nan 0.000 0.223 378 P C -0.140 177.199 177.300 0.066 0.000 1.151 378 P CA 0.912 64.066 63.100 0.090 0.000 0.787 378 P CB 0.534 32.281 31.700 0.080 0.000 0.788 379 D N -0.397 120.039 120.400 0.061 0.000 2.349 379 D HA 0.021 4.661 4.640 0.001 0.000 0.224 379 D C 0.417 176.743 176.300 0.043 0.000 1.029 379 D CA 0.372 54.398 54.000 0.044 0.000 0.879 379 D CB -0.246 40.574 40.800 0.034 0.000 0.906 379 D HN 0.114 nan 8.370 nan 0.000 0.528 380 S N 1.391 117.125 115.700 0.056 0.000 2.546 380 S HA 0.021 4.492 4.470 0.001 0.000 0.290 380 S C 0.517 175.145 174.600 0.047 0.000 1.290 380 S CA -0.046 58.188 58.200 0.056 0.000 1.069 380 S CB 0.706 63.952 63.200 0.076 0.000 0.846 380 S HN 0.076 nan 8.310 nan 0.000 0.495 381 K N 1.834 122.258 120.400 0.041 0.000 2.401 381 K HA 0.405 4.726 4.320 0.001 0.000 0.278 381 K C 1.370 177.991 176.600 0.034 0.000 1.018 381 K CA 0.468 56.775 56.287 0.034 0.000 0.981 381 K CB 0.284 32.801 32.500 0.030 0.000 0.933 381 K HN 0.858 nan 8.250 nan 0.000 0.477 382 G N 2.095 110.911 108.800 0.027 0.000 2.254 382 G HA2 -0.261 3.700 3.960 0.001 0.000 0.225 382 G HA3 -0.261 3.700 3.960 0.001 0.000 0.225 382 G C 0.134 175.047 174.900 0.021 0.000 1.003 382 G CA -0.521 44.593 45.100 0.023 0.000 0.622 382 G HN 0.464 nan 8.290 nan 0.000 0.507 383 L N 2.199 123.437 121.223 0.026 0.000 2.615 383 L HA 0.144 4.485 4.340 0.001 0.000 0.284 383 L C 2.278 179.154 176.870 0.010 0.000 1.237 383 L CA 0.608 55.461 54.840 0.022 0.000 0.905 383 L CB 0.742 42.820 42.059 0.032 0.000 1.149 383 L HN 0.511 nan 8.230 nan 0.000 0.499 384 S N 1.787 117.488 115.700 0.002 0.000 2.368 384 S HA -0.121 4.350 4.470 0.001 0.000 0.224 384 S C 0.842 175.438 174.600 -0.006 0.000 1.029 384 S CA 0.866 59.063 58.200 -0.005 0.000 0.988 384 S CB -0.091 63.102 63.200 -0.012 0.000 0.838 384 S HN 0.759 nan 8.310 nan 0.000 0.462 385 N N 1.366 120.061 118.700 -0.008 0.000 2.690 385 N HA 0.445 5.185 4.740 0.001 0.000 0.255 385 N C -2.697 172.809 175.510 -0.005 0.000 1.195 385 N CA -2.143 50.901 53.050 -0.011 0.000 0.790 385 N CB 1.582 40.054 38.487 -0.024 0.000 1.216 385 N HN -0.110 nan 8.380 nan 0.000 0.528 386 P HA -0.108 nan 4.420 nan 0.000 0.216 386 P C 1.016 178.320 177.300 0.007 0.000 1.153 386 P CA 1.396 64.505 63.100 0.016 0.000 0.858 386 P CB 0.302 32.014 31.700 0.018 0.000 0.789 387 A N -0.223 122.594 122.820 -0.005 0.000 1.978 387 A HA -0.269 4.051 4.320 0.001 0.000 0.220 387 A C 2.318 179.879 177.584 -0.039 0.000 1.170 387 A CA 1.788 53.816 52.037 -0.016 0.000 0.636 387 A CB -1.235 17.754 19.000 -0.019 0.000 0.810 387 A HN 0.208 nan 8.150 nan 0.000 0.448 388 E N -0.259 119.913 120.200 -0.047 0.000 2.051 388 E HA -0.130 4.221 4.350 0.001 0.000 0.192 388 E C 1.897 178.434 176.600 -0.105 0.000 0.991 388 E CA 1.463 57.814 56.400 -0.080 0.000 0.799 388 E CB -0.089 29.566 29.700 -0.075 0.000 0.748 388 E HN 0.365 nan 8.360 nan 0.000 0.449 389 V N 1.202 121.084 119.914 -0.053 0.000 2.427 389 V HA -0.210 3.911 4.120 0.001 0.000 0.248 389 V C 2.350 178.415 176.094 -0.049 0.000 1.051 389 V CA 1.959 64.240 62.300 -0.030 0.000 1.048 389 V CB -0.499 31.382 31.823 0.096 0.000 0.666 389 V HN 0.250 nan 8.190 nan 0.000 0.456 390 E N 1.067 121.257 120.200 -0.017 0.000 2.110 390 E HA -0.172 4.179 4.350 0.001 0.000 0.193 390 E C 2.102 178.666 176.600 -0.060 0.000 0.988 390 E CA 1.657 58.059 56.400 0.003 0.000 0.804 390 E CB -0.436 29.276 29.700 0.020 0.000 0.745 390 E HN 0.522 nan 8.360 nan 0.000 0.458 391 A N 0.196 122.950 122.820 -0.110 0.000 1.929 391 A HA -0.048 4.273 4.320 0.001 0.000 0.216 391 A C 2.254 179.698 177.584 -0.235 0.000 1.176 391 A CA 1.143 53.088 52.037 -0.153 0.000 0.628 391 A CB -0.535 18.381 19.000 -0.141 0.000 0.816 391 A HN 0.330 nan 8.150 nan 0.000 0.444 392 L N -1.058 119.963 121.223 -0.338 0.000 2.156 392 L HA -0.090 4.251 4.340 0.001 0.000 0.208 392 L C 2.706 179.295 176.870 -0.468 0.000 1.095 392 L CA 1.412 55.914 54.840 -0.563 0.000 0.770 392 L CB -0.433 40.937 42.059 -1.148 0.000 0.914 392 L HN 0.486 nan 8.230 nan 0.000 0.439 393 R N 0.821 121.169 120.500 -0.254 0.000 2.073 393 R HA -0.148 4.193 4.340 0.001 0.000 0.229 393 R C 2.004 178.179 176.300 -0.208 0.000 1.120 393 R CA 1.329 57.431 56.100 0.003 0.000 0.967 393 R CB -0.022 30.375 30.300 0.163 0.000 0.862 393 R HN 0.383 nan 8.270 nan 0.000 0.436 394 E N 0.585 120.538 120.200 -0.410 0.000 2.077 394 E HA -0.196 4.155 4.350 0.001 0.000 0.193 394 E C 1.979 178.124 176.600 -0.759 0.000 0.989 394 E CA 1.464 57.276 56.400 -0.980 0.000 0.800 394 E CB 0.027 29.444 29.700 -0.470 0.000 0.746 394 E HN 0.371 nan 8.360 nan 0.000 0.452 395 K N 0.545 120.727 120.400 -0.364 0.000 2.057 395 K HA -0.127 4.194 4.320 0.001 0.000 0.207 395 K C 2.229 178.749 176.600 -0.134 0.000 1.049 395 K CA 1.223 57.388 56.287 -0.203 0.000 0.931 395 K CB -0.114 32.323 32.500 -0.105 0.000 0.714 395 K HN -0.016 nan 8.250 nan 0.000 0.440 396 V N 1.272 121.137 119.914 -0.082 0.000 2.270 396 V HA -0.269 3.852 4.120 0.001 0.000 0.245 396 V C 2.300 178.472 176.094 0.130 0.000 1.043 396 V CA 1.908 64.245 62.300 0.061 0.000 1.014 396 V CB -0.736 31.198 31.823 0.185 0.000 0.645 396 V HN 0.348 nan 8.190 nan 0.000 0.447 397 Y N 1.333 121.726 120.300 0.155 0.000 2.352 397 Y HA 0.155 4.706 4.550 0.001 0.000 0.292 397 Y C 2.266 178.242 175.900 0.127 0.000 1.136 397 Y CA 0.679 58.930 58.100 0.251 0.000 1.227 397 Y CB -1.337 37.326 38.460 0.339 0.000 0.991 397 Y HN 0.074 nan 8.280 nan 0.000 0.545 398 A N 0.560 123.434 122.820 0.091 0.000 1.930 398 A HA -0.121 4.200 4.320 0.001 0.000 0.217 398 A C 2.333 179.887 177.584 -0.049 0.000 1.175 398 A CA 1.763 53.804 52.037 0.006 0.000 0.627 398 A CB -1.022 17.926 19.000 -0.086 0.000 0.815 398 A HN 0.505 nan 8.150 nan 0.000 0.443 399 S N -0.417 115.281 115.700 -0.004 0.000 2.387 399 S HA -0.070 4.401 4.470 0.001 0.000 0.226 399 S C 1.801 176.432 174.600 0.052 0.000 1.026 399 S CA 1.123 59.332 58.200 0.016 0.000 0.972 399 S CB -0.368 62.852 63.200 0.032 0.000 0.814 399 S HN 0.490 nan 8.310 nan 0.000 0.477 400 L N 2.336 123.618 121.223 0.098 0.000 2.046 400 L HA -0.031 4.310 4.340 0.001 0.000 0.208 400 L C 2.264 179.174 176.870 0.066 0.000 1.077 400 L CA 1.886 56.829 54.840 0.170 0.000 0.747 400 L CB -0.681 41.578 42.059 0.334 0.000 0.896 400 L HN 0.331 nan 8.230 nan 0.000 0.432 401 E N -0.516 119.468 120.200 -0.361 0.000 2.077 401 E HA -0.241 4.110 4.350 0.001 0.000 0.193 401 E C 2.076 178.485 176.600 -0.317 0.000 0.989 401 E CA 1.197 57.111 56.400 -0.810 0.000 0.800 401 E CB -0.192 28.705 29.700 -1.339 0.000 0.746 401 E HN 0.622 nan 8.360 nan 0.000 0.452 402 A N 0.355 123.044 122.820 -0.217 0.000 1.902 402 A HA -0.210 4.111 4.320 0.001 0.000 0.217 402 A C 2.071 179.537 177.584 -0.197 0.000 1.181 402 A CA 1.527 53.422 52.037 -0.236 0.000 0.623 402 A CB -1.025 17.876 19.000 -0.165 0.000 0.818 402 A HN 0.601 nan 8.150 nan 0.000 0.443 403 Y N 0.213 120.454 120.300 -0.099 0.000 2.165 403 Y HA -0.311 4.240 4.550 0.001 0.000 0.286 403 Y C 2.581 178.531 175.900 0.083 0.000 1.155 403 Y CA 1.749 59.864 58.100 0.024 0.000 1.164 403 Y CB -0.695 37.810 38.460 0.075 0.000 0.978 403 Y HN 0.389 nan 8.280 nan 0.000 0.513 404 C N 0.308 119.750 119.300 0.238 0.000 2.432 404 C HA -0.147 4.314 4.460 0.001 0.000 0.277 404 C C 2.578 177.640 174.990 0.119 0.000 1.249 404 C CA 1.331 60.498 59.018 0.248 0.000 1.725 404 C CB -0.989 26.905 27.740 0.256 0.000 2.028 404 C HN 0.445 nan 8.230 nan 0.000 0.477 405 K N 0.156 120.546 120.400 -0.018 0.000 2.113 405 K HA -0.137 4.184 4.320 0.001 0.000 0.208 405 K C 1.629 178.224 176.600 -0.009 0.000 1.047 405 K CA 1.628 57.883 56.287 -0.054 0.000 0.928 405 K CB -0.489 31.905 32.500 -0.176 0.000 0.716 405 K HN 0.713 nan 8.250 nan 0.000 0.446 406 H N -1.387 117.635 119.070 -0.081 0.000 2.343 406 H HA 0.032 4.589 4.556 0.002 0.000 0.303 406 H C 1.903 177.100 175.328 -0.218 0.000 1.068 406 H CA 1.088 57.052 56.048 -0.140 0.000 1.359 406 H CB 0.216 29.878 29.762 -0.167 0.000 1.402 406 H HN 0.000 nan 8.280 nan 0.000 0.515 407 K N 0.396 120.673 120.400 -0.204 0.000 2.097 407 K HA -0.091 4.229 4.320 0.001 0.000 0.205 407 K C -0.388 175.860 176.600 -0.586 0.000 1.050 407 K CA 1.085 57.091 56.287 -0.468 0.000 0.938 407 K CB 0.362 32.467 32.500 -0.657 0.000 0.718 407 K HN 0.251 nan 8.250 nan 0.000 0.442 408 Y N -0.674 119.601 120.300 -0.042 0.000 2.562 408 Y HA 0.298 4.849 4.550 0.002 0.000 0.363 408 Y C -2.269 173.635 175.900 0.006 0.000 0.991 408 Y CA -2.621 55.478 58.100 -0.002 0.000 1.121 408 Y CB 1.123 39.597 38.460 0.023 0.000 1.159 408 Y HN 0.090 nan 8.280 nan 0.000 0.651 409 P HA -0.173 nan 4.420 nan 0.000 0.218 409 P C 0.760 178.103 177.300 0.072 0.000 1.148 409 P CA 1.563 64.703 63.100 0.066 0.000 0.822 409 P CB 0.370 32.091 31.700 0.036 0.000 0.784 410 E N -0.676 119.571 120.200 0.079 0.000 2.478 410 E HA -0.103 4.248 4.350 0.001 0.000 0.198 410 E C 0.673 177.322 176.600 0.082 0.000 1.046 410 E CA 0.671 57.112 56.400 0.070 0.000 0.870 410 E CB -0.869 28.869 29.700 0.062 0.000 0.818 410 E HN 0.386 nan 8.360 nan 0.000 0.527 411 Q N 1.262 121.131 119.800 0.115 0.000 2.788 411 Q HA 0.153 4.494 4.340 0.001 0.000 0.278 411 Q C -1.736 174.312 176.000 0.080 0.000 1.126 411 Q CA -1.659 54.199 55.803 0.091 0.000 1.017 411 Q CB 0.849 29.643 28.738 0.093 0.000 1.219 411 Q HN 0.144 nan 8.270 nan 0.000 0.503 412 P HA -0.179 nan 4.420 nan 0.000 0.218 412 P C 0.880 178.223 177.300 0.070 0.000 1.146 412 P CA 1.246 64.382 63.100 0.062 0.000 0.813 412 P CB 0.309 32.036 31.700 0.045 0.000 0.778 413 G N -0.567 108.264 108.800 0.052 0.000 3.141 413 G HA2 -0.041 3.920 3.960 0.001 0.000 0.218 413 G HA3 -0.041 3.920 3.960 0.001 0.000 0.218 413 G C 1.673 176.597 174.900 0.040 0.000 1.170 413 G CA -0.252 44.874 45.100 0.044 0.000 0.769 413 G HN 0.201 nan 8.290 nan 0.000 0.546 414 R N -0.435 120.096 120.500 0.052 0.000 2.083 414 R HA -0.142 4.199 4.340 0.001 0.000 0.237 414 R C 2.047 178.393 176.300 0.077 0.000 1.137 414 R CA 1.421 57.533 56.100 0.020 0.000 0.951 414 R CB -0.389 29.900 30.300 -0.018 0.000 0.851 414 R HN 0.322 nan 8.270 nan 0.000 0.434 415 F N 1.055 120.998 119.950 -0.012 0.000 2.069 415 F HA -0.202 4.326 4.527 0.002 0.000 0.298 415 F C 2.119 177.901 175.800 -0.030 0.000 1.113 415 F CA 1.613 59.611 58.000 -0.004 0.000 1.214 415 F CB -0.828 38.180 39.000 0.012 0.000 0.978 415 F HN 0.120 nan 8.300 nan 0.000 0.474 416 A N -0.038 122.687 122.820 -0.158 0.000 1.908 416 A HA -0.251 4.070 4.320 0.001 0.000 0.218 416 A C 2.345 179.791 177.584 -0.229 0.000 1.181 416 A CA 1.936 53.809 52.037 -0.274 0.000 0.627 416 A CB -0.916 18.018 19.000 -0.109 0.000 0.818 416 A HN 0.464 nan 8.150 nan 0.000 0.445 417 K N -0.559 119.761 120.400 -0.133 0.000 2.074 417 K HA -0.124 4.197 4.320 0.001 0.000 0.209 417 K C 1.885 178.406 176.600 -0.131 0.000 1.048 417 K CA 1.580 57.801 56.287 -0.111 0.000 0.926 417 K CB -0.333 32.121 32.500 -0.077 0.000 0.713 417 K HN 0.520 nan 8.250 nan 0.000 0.444 418 L N 0.583 121.721 121.223 -0.142 0.000 2.056 418 L HA -0.193 4.148 4.340 0.001 0.000 0.207 418 L C 2.283 179.049 176.870 -0.173 0.000 1.078 418 L CA 1.019 55.783 54.840 -0.127 0.000 0.749 418 L CB -0.363 41.653 42.059 -0.072 0.000 0.901 418 L HN 0.206 nan 8.230 nan 0.000 0.433 419 L N -0.526 120.525 121.223 -0.288 0.000 2.131 419 L HA -0.198 4.143 4.340 0.001 0.000 0.210 419 L C 2.192 178.941 176.870 -0.202 0.000 1.092 419 L CA 0.952 55.617 54.840 -0.291 0.000 0.759 419 L CB -0.342 41.434 42.059 -0.473 0.000 0.903 419 L HN 0.297 nan 8.230 nan 0.000 0.435 420 L N -0.400 120.712 121.223 -0.185 0.000 2.610 420 L HA -0.049 4.292 4.340 0.001 0.000 0.232 420 L C 2.041 178.844 176.870 -0.111 0.000 1.149 420 L CA -0.033 54.725 54.840 -0.136 0.000 0.872 420 L CB -0.285 41.702 42.059 -0.120 0.000 0.992 420 L HN 0.202 nan 8.230 nan 0.000 0.447 421 R N -0.462 119.970 120.500 -0.113 0.000 2.254 421 R HA 0.136 4.477 4.340 0.001 0.000 0.195 421 R C 1.955 178.195 176.300 -0.100 0.000 0.957 421 R CA 0.398 56.438 56.100 -0.100 0.000 1.024 421 R CB -0.341 29.900 30.300 -0.098 0.000 0.952 421 R HN 0.340 nan 8.270 nan 0.000 0.484 422 L N 0.767 121.930 121.223 -0.101 0.000 2.083 422 L HA -0.099 4.242 4.340 0.001 0.000 0.209 422 L C -0.663 176.157 176.870 -0.083 0.000 1.083 422 L CA 1.384 56.169 54.840 -0.091 0.000 0.752 422 L CB -1.324 40.686 42.059 -0.082 0.000 0.899 422 L HN 0.069 nan 8.230 nan 0.000 0.433 423 P HA -0.130 nan 4.420 nan 0.000 0.217 423 P C 1.533 178.790 177.300 -0.071 0.000 1.150 423 P CA 1.581 64.640 63.100 -0.069 0.000 0.832 423 P CB 0.051 31.713 31.700 -0.065 0.000 0.787 424 A N -0.447 122.326 122.820 -0.079 0.000 1.877 424 A HA -0.171 4.149 4.320 0.001 0.000 0.216 424 A C 2.235 179.762 177.584 -0.095 0.000 1.186 424 A CA 1.271 53.258 52.037 -0.083 0.000 0.620 424 A CB -1.667 17.279 19.000 -0.089 0.000 0.822 424 A HN 0.113 nan 8.150 nan 0.000 0.443 425 L N -1.073 120.087 121.223 -0.106 0.000 2.042 425 L HA -0.223 4.118 4.340 0.001 0.000 0.210 425 L C 2.810 179.613 176.870 -0.111 0.000 1.076 425 L CA 2.060 56.826 54.840 -0.124 0.000 0.749 425 L CB -0.330 41.651 42.059 -0.130 0.000 0.893 425 L HN 0.447 nan 8.230 nan 0.000 0.432 426 R N 0.508 120.953 120.500 -0.092 0.000 2.082 426 R HA -0.179 4.162 4.340 0.001 0.000 0.234 426 R C 2.519 178.776 176.300 -0.072 0.000 1.136 426 R CA 2.451 58.503 56.100 -0.080 0.000 0.935 426 R CB -0.867 29.395 30.300 -0.063 0.000 0.842 426 R HN 0.545 nan 8.270 nan 0.000 0.430 427 S N -0.296 115.367 115.700 -0.062 0.000 2.383 427 S HA -0.085 4.386 4.470 0.001 0.000 0.227 427 S C 2.239 176.810 174.600 -0.048 0.000 1.026 427 S CA 1.320 59.491 58.200 -0.047 0.000 0.981 427 S CB -0.568 62.609 63.200 -0.039 0.000 0.818 427 S HN 0.362 nan 8.310 nan 0.000 0.472 428 I N 2.420 122.948 120.570 -0.069 0.000 2.286 428 I HA -0.076 4.094 4.170 0.001 0.000 0.248 428 I C 2.850 178.928 176.117 -0.064 0.000 1.115 428 I CA 1.129 62.383 61.300 -0.077 0.000 1.392 428 I CB -0.902 37.032 38.000 -0.110 0.000 1.065 428 I HN 0.484 nan 8.210 nan 0.000 0.418 429 G N 0.893 109.642 108.800 -0.085 0.000 2.418 429 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 429 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 429 G C 1.695 176.549 174.900 -0.076 0.000 1.158 429 G CA 0.475 45.513 45.100 -0.104 0.000 0.771 429 G HN 0.258 nan 8.290 nan 0.000 0.545 430 L N -0.104 121.085 121.223 -0.057 0.000 2.027 430 L HA -0.041 4.300 4.340 0.001 0.000 0.206 430 L C 2.986 179.860 176.870 0.007 0.000 1.074 430 L CA 0.982 55.802 54.840 -0.035 0.000 0.745 430 L CB -0.274 41.767 42.059 -0.030 0.000 0.898 430 L HN 0.041 nan 8.230 nan 0.000 0.433 431 K N -0.329 120.096 120.400 0.041 0.000 2.057 431 K HA -0.145 4.176 4.320 0.001 0.000 0.207 431 K C 2.141 178.870 176.600 0.214 0.000 1.049 431 K CA 1.335 57.714 56.287 0.153 0.000 0.931 431 K CB -1.001 31.578 32.500 0.132 0.000 0.714 431 K HN 0.361 nan 8.250 nan 0.000 0.440 432 C N 0.827 120.207 119.300 0.134 0.000 2.435 432 C HA 0.001 4.461 4.460 0.001 0.000 0.279 432 C C 2.789 177.921 174.990 0.237 0.000 1.321 432 C CA 0.196 59.358 59.018 0.239 0.000 1.752 432 C CB -0.873 27.007 27.740 0.234 0.000 1.959 432 C HN 0.383 nan 8.230 nan 0.000 0.500 433 L N 0.689 121.978 121.223 0.109 0.000 2.049 433 L HA -0.113 4.228 4.340 0.001 0.000 0.203 433 L C 2.827 179.731 176.870 0.057 0.000 1.074 433 L CA 1.878 56.767 54.840 0.081 0.000 0.749 433 L CB -0.660 41.404 42.059 0.009 0.000 0.907 433 L HN 0.426 nan 8.230 nan 0.000 0.439 434 E N -0.911 119.277 120.200 -0.021 0.000 2.118 434 E HA -0.280 4.071 4.350 0.001 0.000 0.195 434 E C 1.460 177.913 176.600 -0.244 0.000 0.992 434 E CA 1.496 57.797 56.400 -0.164 0.000 0.804 434 E CB -0.077 29.455 29.700 -0.279 0.000 0.741 434 E HN 0.597 nan 8.360 nan 0.000 0.458 435 H N -0.357 118.776 119.070 0.105 0.000 2.586 435 H HA 0.160 4.717 4.556 0.002 0.000 0.273 435 H C 0.206 175.637 175.328 0.171 0.000 0.997 435 H CA 0.420 56.544 56.048 0.127 0.000 1.177 435 H CB 0.489 30.342 29.762 0.152 0.000 1.471 435 H HN 0.089 nan 8.280 nan 0.000 0.538 436 L N 1.077 122.455 121.223 0.258 0.000 3.795 436 L HA -0.258 4.082 4.340 0.001 0.000 0.489 436 L C 1.341 178.448 176.870 0.396 0.000 1.259 436 L CA 0.026 55.033 54.840 0.279 0.000 0.765 436 L CB -2.235 39.907 42.059 0.138 0.000 1.519 436 L HN 0.175 nan 8.230 nan 0.000 0.842 437 F N 0.856 120.987 119.950 0.302 0.000 2.032 437 F HA -0.309 4.219 4.527 0.002 0.000 0.297 437 F C 2.012 177.959 175.800 0.246 0.000 1.125 437 F CA 2.462 60.625 58.000 0.272 0.000 1.202 437 F CB -0.327 38.853 39.000 0.301 0.000 0.958 437 F HN 0.196 nan 8.300 nan 0.000 0.491 438 F N -0.695 119.235 119.950 -0.033 0.000 2.134 438 F HA -0.173 4.355 4.527 0.001 0.000 0.299 438 F C 2.340 178.081 175.800 -0.098 0.000 1.097 438 F CA 1.695 59.579 58.000 -0.193 0.000 1.264 438 F CB -1.425 37.566 39.000 -0.016 0.000 1.001 438 F HN 0.098 nan 8.300 nan 0.000 0.479 439 F N 1.329 121.348 119.950 0.115 0.000 2.069 439 F HA -0.232 4.296 4.527 0.002 0.000 0.298 439 F C 2.286 178.067 175.800 -0.032 0.000 1.113 439 F CA 1.850 59.874 58.000 0.040 0.000 1.214 439 F CB -0.523 38.512 39.000 0.059 0.000 0.978 439 F HN -0.181 nan 8.300 nan 0.000 0.474 440 K N 0.229 120.791 120.400 0.269 0.000 2.103 440 K HA -0.188 4.133 4.320 0.001 0.000 0.207 440 K C 2.170 178.711 176.600 -0.099 0.000 1.048 440 K CA 1.657 58.016 56.287 0.120 0.000 0.930 440 K CB -0.577 31.998 32.500 0.124 0.000 0.716 440 K HN 0.373 nan 8.250 nan 0.000 0.444 441 L N 0.983 122.055 121.223 -0.253 0.000 2.079 441 L HA -0.208 4.132 4.340 0.001 0.000 0.210 441 L C 2.215 178.939 176.870 -0.244 0.000 1.081 441 L CA 0.725 55.363 54.840 -0.338 0.000 0.752 441 L CB -0.327 41.376 42.059 -0.594 0.000 0.896 441 L HN 0.202 nan 8.230 nan 0.000 0.433 442 I N -0.413 120.007 120.570 -0.251 0.000 2.614 442 I HA -0.010 4.161 4.170 0.001 0.000 0.258 442 I C 1.305 177.297 176.117 -0.209 0.000 1.189 442 I CA 1.143 62.299 61.300 -0.241 0.000 1.462 442 I CB -1.671 36.131 38.000 -0.331 0.000 1.092 442 I HN 0.367 nan 8.210 nan 0.000 0.442 443 G N 1.941 110.627 108.800 -0.189 0.000 2.661 443 G HA2 -0.177 3.783 3.960 0.001 0.000 0.685 443 G HA3 -0.177 3.783 3.960 0.001 0.000 0.685 443 G C -0.101 174.737 174.900 -0.103 0.000 1.298 443 G CA 0.022 45.052 45.100 -0.117 0.000 0.855 443 G HN 0.351 nan 8.290 nan 0.000 0.560 444 D N -2.052 118.330 120.400 -0.030 0.000 2.395 444 D HA 0.184 4.825 4.640 0.001 0.000 0.213 444 D C 1.870 178.178 176.300 0.013 0.000 1.110 444 D CA 1.280 55.292 54.000 0.019 0.000 0.835 444 D CB 0.114 40.952 40.800 0.064 0.000 0.965 444 D HN 0.618 nan 8.370 nan 0.000 0.505 445 T N -1.474 113.071 114.554 -0.015 0.000 2.904 445 T HA 0.005 4.356 4.350 0.001 0.000 0.267 445 T C -0.774 173.930 174.700 0.006 0.000 1.059 445 T CA 0.569 62.667 62.100 -0.002 0.000 1.137 445 T CB -1.211 67.647 68.868 -0.017 0.000 0.879 445 T HN 0.113 nan 8.240 nan 0.000 0.467 446 P HA 0.176 nan 4.420 nan 0.000 0.221 446 P C 1.380 178.702 177.300 0.036 0.000 1.150 446 P CA 0.558 63.646 63.100 -0.020 0.000 0.800 446 P CB -0.183 31.456 31.700 -0.100 0.000 0.787 447 I N -0.283 120.306 120.570 0.031 0.000 2.202 447 I HA -0.194 3.977 4.170 0.001 0.000 0.242 447 I C 1.741 178.006 176.117 0.248 0.000 1.091 447 I CA 1.432 62.802 61.300 0.117 0.000 1.368 447 I CB -0.668 37.407 38.000 0.124 0.000 1.058 447 I HN -0.072 nan 8.210 nan 0.000 0.410 448 D N 0.379 120.866 120.400 0.145 0.000 2.144 448 D HA -0.134 4.507 4.640 0.001 0.000 0.200 448 D C 2.175 178.545 176.300 0.117 0.000 0.978 448 D CA 1.485 55.557 54.000 0.120 0.000 0.833 448 D CB -0.308 40.533 40.800 0.068 0.000 0.961 448 D HN 0.285 nan 8.370 nan 0.000 0.470 449 T N 0.786 115.411 114.554 0.118 0.000 2.777 449 T HA -0.113 4.238 4.350 0.001 0.000 0.266 449 T C 1.693 176.478 174.700 0.142 0.000 1.040 449 T CA 0.681 62.841 62.100 0.099 0.000 1.141 449 T CB -0.323 68.590 68.868 0.075 0.000 0.868 449 T HN 0.214 nan 8.240 nan 0.000 0.444 450 F N 1.652 121.606 119.950 0.007 0.000 2.186 450 F HA 0.107 4.635 4.527 0.001 0.000 0.299 450 F C 1.730 177.539 175.800 0.015 0.000 1.090 450 F CA 0.905 58.912 58.000 0.011 0.000 1.307 450 F CB -0.704 38.307 39.000 0.018 0.000 1.019 450 F HN 0.056 nan 8.300 nan 0.000 0.489 451 L N -0.354 120.830 121.223 -0.065 0.000 2.027 451 L HA -0.177 4.164 4.340 0.001 0.000 0.206 451 L C 2.586 179.361 176.870 -0.157 0.000 1.074 451 L CA 1.486 56.177 54.840 -0.248 0.000 0.745 451 L CB -0.686 41.382 42.059 0.014 0.000 0.898 451 L HN 0.277 nan 8.230 nan 0.000 0.433 452 M N 0.224 119.796 119.600 -0.047 0.000 2.144 452 M HA -0.279 4.202 4.480 0.001 0.000 0.260 452 M C 2.047 178.311 176.300 -0.060 0.000 1.067 452 M CA 1.791 57.071 55.300 -0.035 0.000 1.095 452 M CB -0.365 32.235 32.600 0.000 0.000 1.365 452 M HN 0.164 nan 8.290 nan 0.000 0.406 453 E N -0.882 119.270 120.200 -0.079 0.000 2.072 453 E HA -0.190 4.160 4.350 0.001 0.000 0.191 453 E C 1.922 178.450 176.600 -0.120 0.000 0.985 453 E CA 1.433 57.785 56.400 -0.080 0.000 0.801 453 E CB -0.075 29.588 29.700 -0.062 0.000 0.750 453 E HN 0.575 nan 8.360 nan 0.000 0.452 454 M N 0.135 119.612 119.600 -0.205 0.000 2.132 454 M HA -0.137 4.344 4.480 0.001 0.000 0.263 454 M C 2.225 178.454 176.300 -0.119 0.000 1.065 454 M CA 1.139 56.323 55.300 -0.194 0.000 1.122 454 M CB -0.098 32.323 32.600 -0.297 0.000 1.365 454 M HN 0.176 nan 8.290 nan 0.000 0.411 455 L N -0.377 120.784 121.223 -0.104 0.000 2.201 455 L HA -0.152 4.189 4.340 0.001 0.000 0.212 455 L C 1.650 178.491 176.870 -0.048 0.000 1.105 455 L CA 1.040 55.842 54.840 -0.065 0.000 0.775 455 L CB -0.437 41.592 42.059 -0.050 0.000 0.913 455 L HN 0.332 nan 8.230 nan 0.000 0.440 456 E N 0.170 120.341 120.200 -0.049 0.000 2.479 456 E HA 0.178 4.528 4.350 0.001 0.000 0.193 456 E C 0.707 177.287 176.600 -0.035 0.000 1.049 456 E CA -0.257 56.122 56.400 -0.035 0.000 0.870 456 E CB 0.353 30.036 29.700 -0.029 0.000 0.944 456 E HN 0.376 nan 8.360 nan 0.000 0.492 457 A N 3.183 125.976 122.820 -0.044 0.000 2.425 457 A HA 0.189 4.510 4.320 0.001 0.000 0.242 457 A C -2.018 175.548 177.584 -0.030 0.000 1.077 457 A CA -1.166 50.847 52.037 -0.039 0.000 0.781 457 A CB -0.294 18.677 19.000 -0.049 0.000 1.020 457 A HN -0.039 nan 8.150 nan 0.000 0.494 458 P HA 0.163 nan 4.420 nan 0.000 0.255 458 P C 0.695 177.983 177.300 -0.019 0.000 1.173 458 P CA 1.468 64.557 63.100 -0.018 0.000 0.780 458 P CB -0.868 30.823 31.700 -0.015 0.000 0.758 459 H N 0.000 119.059 119.070 -0.018 0.000 2.539 459 H HA 0.000 4.557 4.556 0.001 0.000 0.296 459 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 459 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 459 H HN 0.000 nan 8.280 nan 0.000 0.496