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 1g5y_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 0.000 177.294 177.300 -0.010 0.000 1.155 231 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 231 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 232 V N 1.792 121.713 119.914 0.011 0.000 3.383 232 V HA -0.179 3.941 4.120 0.002 0.000 0.272 232 V C 1.528 177.602 176.094 -0.033 0.000 1.181 232 V CA 2.112 64.408 62.300 -0.006 0.000 1.171 232 V CB -0.201 31.630 31.823 0.014 0.000 0.800 232 V HN 0.452 nan 8.190 nan 0.000 0.515 233 E N 0.062 120.255 120.200 -0.011 0.000 2.140 233 E HA -0.012 4.339 4.350 0.002 0.000 0.191 233 E C 2.217 178.803 176.600 -0.023 0.000 0.973 233 E CA 0.506 56.899 56.400 -0.011 0.000 0.829 233 E CB -0.363 29.343 29.700 0.010 0.000 0.781 233 E HN 0.488 nan 8.360 nan 0.000 0.466 234 R N 0.455 120.935 120.500 -0.033 0.000 2.293 234 R HA -0.058 4.283 4.340 0.002 0.000 0.219 234 R C 1.286 177.545 176.300 -0.069 0.000 1.091 234 R CA 0.740 56.807 56.100 -0.054 0.000 1.004 234 R CB 0.013 30.269 30.300 -0.074 0.000 0.865 234 R HN 0.128 nan 8.270 nan 0.000 0.469 235 I N -0.017 120.523 120.570 -0.050 0.000 2.364 235 I HA -0.192 3.979 4.170 0.002 0.000 0.241 235 I C 2.138 178.263 176.117 0.013 0.000 1.082 235 I CA 0.590 61.870 61.300 -0.032 0.000 1.401 235 I CB -1.198 36.793 38.000 -0.015 0.000 1.126 235 I HN 0.254 nan 8.210 nan 0.000 0.429 236 L N 1.236 122.447 121.223 -0.020 0.000 2.083 236 L HA -0.189 4.152 4.340 0.002 0.000 0.209 236 L C 2.381 179.258 176.870 0.013 0.000 1.083 236 L CA 2.048 56.877 54.840 -0.019 0.000 0.752 236 L CB -0.826 41.199 42.059 -0.056 0.000 0.899 236 L HN 0.295 nan 8.230 nan 0.000 0.433 237 E N 0.533 120.737 120.200 0.007 0.000 2.051 237 E HA -0.176 4.175 4.350 0.002 0.000 0.192 237 E C 2.082 178.702 176.600 0.034 0.000 0.991 237 E CA 1.478 57.886 56.400 0.014 0.000 0.799 237 E CB 0.017 29.715 29.700 -0.003 0.000 0.748 237 E HN 0.578 nan 8.360 nan 0.000 0.449 238 A N 0.815 123.654 122.820 0.032 0.000 1.933 238 A HA -0.189 4.132 4.320 0.002 0.000 0.218 238 A C 2.110 179.859 177.584 0.275 0.000 1.175 238 A CA 1.850 53.933 52.037 0.077 0.000 0.628 238 A CB -0.454 18.478 19.000 -0.113 0.000 0.814 238 A HN 0.206 nan 8.150 nan 0.000 0.444 239 E N 0.082 120.425 120.200 0.237 0.000 2.072 239 E HA -0.053 4.298 4.350 0.002 0.000 0.191 239 E C 1.852 178.482 176.600 0.050 0.000 0.985 239 E CA 1.027 57.511 56.400 0.139 0.000 0.801 239 E CB -0.304 29.425 29.700 0.048 0.000 0.750 239 E HN 0.592 nan 8.360 nan 0.000 0.452 240 L N -0.419 120.832 121.223 0.046 0.000 2.217 240 L HA 0.029 4.370 4.340 0.002 0.000 0.211 240 L C 1.966 178.862 176.870 0.044 0.000 1.107 240 L CA 0.841 55.702 54.840 0.035 0.000 0.783 240 L CB -0.294 41.784 42.059 0.032 0.000 0.919 240 L HN 0.121 nan 8.230 nan 0.000 0.442 241 A N -0.665 122.189 122.820 0.057 0.000 2.259 241 A HA 0.321 4.642 4.320 0.002 0.000 0.208 241 A C 1.515 179.137 177.584 0.063 0.000 1.201 241 A CA 1.178 53.248 52.037 0.054 0.000 0.824 241 A CB -0.523 18.504 19.000 0.046 0.000 0.838 241 A HN 0.288 nan 8.150 nan 0.000 0.485 242 V N -2.674 117.278 119.914 0.063 0.000 3.426 242 V HA 0.499 4.620 4.120 0.002 0.000 0.271 242 V C 0.839 176.946 176.094 0.021 0.000 1.530 242 V CA 0.945 63.274 62.300 0.049 0.000 1.021 242 V CB -0.960 30.899 31.823 0.059 0.000 0.824 242 V HN 0.449 nan 8.190 nan 0.000 0.432 243 E N 1.404 121.614 120.200 0.016 0.000 2.442 243 E HA 0.457 4.807 4.350 0.002 0.000 0.262 243 E C -1.227 175.395 176.600 0.036 0.000 1.004 243 E CA -0.435 55.976 56.400 0.018 0.000 0.928 243 E CB -1.299 28.418 29.700 0.027 0.000 0.937 243 E HN 1.082 nan 8.360 nan 0.000 0.446 244 P HA 0.520 nan 4.420 nan 0.000 0.271 244 P C 0.481 177.811 177.300 0.051 0.000 1.216 244 P CA 0.796 63.926 63.100 0.050 0.000 0.771 244 P CB 0.198 31.931 31.700 0.056 0.000 0.864 245 K N 0.789 121.219 120.400 0.049 0.000 2.943 245 K HA 0.521 4.842 4.320 0.002 0.000 0.332 245 K C 1.673 178.300 176.600 0.046 0.000 1.060 245 K CA 1.949 58.263 56.287 0.045 0.000 1.052 245 K CB -1.360 31.165 32.500 0.042 0.000 1.033 245 K HN 0.859 nan 8.250 nan 0.000 0.440 246 T N -2.300 112.279 114.554 0.041 0.000 3.058 246 T HA 0.475 4.826 4.350 0.002 0.000 0.278 246 T C 1.628 176.350 174.700 0.037 0.000 0.974 246 T CA 1.192 63.316 62.100 0.040 0.000 0.893 246 T CB 0.155 69.044 68.868 0.035 0.000 1.138 246 T HN 0.750 nan 8.240 nan 0.000 0.529 247 E N 0.489 120.711 120.200 0.036 0.000 2.415 247 E HA 0.419 4.770 4.350 0.002 0.000 0.197 247 E C 2.005 178.626 176.600 0.035 0.000 1.007 247 E CA 1.184 57.602 56.400 0.032 0.000 0.890 247 E CB -0.967 28.750 29.700 0.028 0.000 0.891 247 E HN 0.633 nan 8.360 nan 0.000 0.496 248 T N -2.325 112.255 114.554 0.043 0.000 3.037 248 T HA 0.357 4.708 4.350 0.002 0.000 0.251 248 T C 2.023 176.762 174.700 0.065 0.000 1.079 248 T CA 1.443 63.574 62.100 0.051 0.000 1.067 248 T CB -0.481 68.420 68.868 0.054 0.000 0.948 248 T HN 0.619 nan 8.240 nan 0.000 0.496 249 Y N 0.636 120.973 120.300 0.062 0.000 2.231 249 Y HA 0.491 5.041 4.550 0.002 0.000 0.294 249 Y C 2.829 178.759 175.900 0.050 0.000 1.120 249 Y CA 1.138 59.281 58.100 0.072 0.000 1.141 249 Y CB -0.915 37.584 38.460 0.065 0.000 1.022 249 Y HN 0.340 nan 8.280 nan 0.000 0.523 250 V N 0.623 120.559 119.914 0.037 0.000 2.251 250 V HA 0.035 4.156 4.120 0.002 0.000 0.230 250 V C 2.207 178.313 176.094 0.019 0.000 1.032 250 V CA 4.264 66.578 62.300 0.024 0.000 0.997 250 V CB -1.756 30.080 31.823 0.022 0.000 0.643 250 V HN 0.615 nan 8.190 nan 0.000 0.462 251 E N 0.195 120.407 120.200 0.020 0.000 2.246 251 E HA -0.379 3.972 4.350 0.002 0.000 0.232 251 E C 2.398 179.006 176.600 0.013 0.000 1.087 251 E CA 3.987 60.396 56.400 0.016 0.000 0.964 251 E CB -1.559 28.152 29.700 0.019 0.000 0.827 251 E HN 1.887 nan 8.360 nan 0.000 0.476 252 A N 0.711 123.544 122.820 0.023 0.000 1.969 252 A HA 0.024 4.345 4.320 0.002 0.000 0.218 252 A C 2.504 180.083 177.584 -0.009 0.000 1.169 252 A CA 2.518 54.567 52.037 0.020 0.000 0.635 252 A CB -1.424 17.610 19.000 0.056 0.000 0.810 252 A HN 1.064 nan 8.150 nan 0.000 0.445 253 N N -1.193 117.499 118.700 -0.014 0.000 2.104 253 N HA -0.035 4.706 4.740 0.002 0.000 0.190 253 N C 1.999 177.484 175.510 -0.043 0.000 1.024 253 N CA 3.567 56.590 53.050 -0.045 0.000 0.853 253 N CB -0.720 37.754 38.487 -0.022 0.000 1.008 253 N HN 0.853 nan 8.380 nan 0.000 0.424 254 M N -2.192 117.394 119.600 -0.023 0.000 2.567 254 M HA 0.585 5.065 4.480 0.002 0.000 0.261 254 M C 2.048 178.338 176.300 -0.018 0.000 1.180 254 M CA 1.344 56.632 55.300 -0.020 0.000 1.143 254 M CB -0.534 32.059 32.600 -0.011 0.000 1.319 254 M HN 1.697 nan 8.290 nan 0.000 0.490 255 G N -1.088 107.705 108.800 -0.013 0.000 2.181 255 G HA2 0.298 4.259 3.960 0.002 0.000 0.152 255 G HA3 0.298 4.259 3.960 0.002 0.000 0.152 255 G C 0.311 175.208 174.900 -0.004 0.000 1.026 255 G CA 0.255 45.350 45.100 -0.009 0.000 0.699 255 G HN 1.982 nan 8.290 nan 0.000 0.497 256 L N -1.683 119.540 121.223 0.000 0.000 2.653 256 L HA 0.790 5.131 4.340 0.002 0.000 0.232 256 L C 1.119 177.993 176.870 0.006 0.000 1.169 256 L CA 1.661 56.502 54.840 0.003 0.000 0.951 256 L CB -1.685 40.376 42.059 0.004 0.000 1.181 256 L HN 1.231 nan 8.230 nan 0.000 0.460 257 N N -0.590 118.113 118.700 0.006 0.000 2.478 257 N HA 0.814 5.555 4.740 0.002 0.000 0.275 257 N C -0.805 174.708 175.510 0.005 0.000 1.221 257 N CA -0.428 52.627 53.050 0.009 0.000 0.979 257 N CB -0.232 38.263 38.487 0.013 0.000 1.202 257 N HN 0.485 nan 8.380 nan 0.000 0.564 258 P HA 0.686 nan 4.420 nan 0.000 0.341 258 P C 1.066 178.367 177.300 0.001 0.000 1.368 258 P CA 2.622 65.723 63.100 0.002 0.000 0.835 258 P CB -0.454 31.247 31.700 0.000 0.000 2.010 259 S N -3.439 112.260 115.700 -0.001 0.000 3.011 259 S HA 0.129 4.600 4.470 0.002 0.000 0.278 259 S C 1.228 175.827 174.600 -0.002 0.000 1.300 259 S CA 1.715 59.914 58.200 -0.002 0.000 1.248 259 S CB -2.619 60.580 63.200 -0.002 0.000 1.517 259 S HN 2.454 nan 8.310 nan 0.000 0.685 260 S N 0.048 115.747 115.700 -0.002 0.000 4.488 260 S HA 0.345 4.816 4.470 0.002 0.000 0.231 260 S C -0.415 174.183 174.600 -0.004 0.000 0.639 260 S CA 1.314 59.513 58.200 -0.003 0.000 1.265 260 S CB -1.511 61.688 63.200 -0.002 0.000 2.200 260 S HN 2.331 nan 8.310 nan 0.000 0.336 261 P HA 0.542 nan 4.420 nan 0.000 0.257 261 P C 0.726 178.023 177.300 -0.006 0.000 1.359 261 P CA 1.259 64.354 63.100 -0.008 0.000 1.239 261 P CB -1.016 30.677 31.700 -0.011 0.000 1.549 262 N N 0.139 118.837 118.700 -0.003 0.000 2.249 262 N HA 0.290 5.030 4.740 0.002 0.000 0.239 262 N C 1.328 176.843 175.510 0.007 0.000 1.185 262 N CA 1.358 54.409 53.050 0.002 0.000 0.825 262 N CB 0.351 38.840 38.487 0.003 0.000 1.372 262 N HN 0.500 nan 8.380 nan 0.000 0.472 263 D N 0.684 121.087 120.400 0.005 0.000 2.440 263 D HA 0.321 4.962 4.640 0.002 0.000 0.216 263 D C -2.112 174.187 176.300 -0.001 0.000 1.150 263 D CA -0.356 53.651 54.000 0.013 0.000 0.832 263 D CB -0.870 39.940 40.800 0.018 0.000 0.992 263 D HN 0.307 nan 8.370 nan 0.000 0.502 264 P HA -0.146 nan 4.420 nan 0.000 0.029 264 P C 0.717 177.975 177.300 -0.070 0.000 0.624 264 P CA 0.752 63.824 63.100 -0.047 0.000 1.012 264 P CB -0.347 31.321 31.700 -0.054 0.000 1.846 265 V N -2.288 117.594 119.914 -0.053 0.000 3.294 265 V HA -0.030 4.091 4.120 0.002 0.000 0.255 265 V C 2.138 178.203 176.094 -0.047 0.000 1.528 265 V CA 1.061 63.318 62.300 -0.072 0.000 1.086 265 V CB 0.058 31.866 31.823 -0.026 0.000 0.906 265 V HN 0.113 nan 8.190 nan 0.000 0.433 266 T N 0.448 114.985 114.554 -0.028 0.000 2.781 266 T HA -0.065 4.286 4.350 0.002 0.000 0.252 266 T C 1.606 176.289 174.700 -0.028 0.000 1.039 266 T CA 1.825 63.913 62.100 -0.020 0.000 1.147 266 T CB -0.280 68.581 68.868 -0.010 0.000 0.865 266 T HN 0.489 nan 8.240 nan 0.000 0.423 267 N N 0.940 119.622 118.700 -0.029 0.000 2.100 267 N HA -0.217 4.524 4.740 0.002 0.000 0.199 267 N C 1.687 177.177 175.510 -0.033 0.000 1.017 267 N CA 1.821 54.854 53.050 -0.028 0.000 0.890 267 N CB -0.448 38.019 38.487 -0.034 0.000 1.080 267 N HN 0.186 nan 8.380 nan 0.000 0.525 268 I N 1.084 121.621 120.570 -0.055 0.000 2.194 268 I HA -0.301 3.870 4.170 0.002 0.000 0.246 268 I C 2.470 178.567 176.117 -0.035 0.000 1.093 268 I CA 1.112 62.379 61.300 -0.054 0.000 1.355 268 I CB -0.615 37.325 38.000 -0.101 0.000 1.046 268 I HN 0.378 nan 8.210 nan 0.000 0.413 269 C N -0.330 118.949 119.300 -0.035 0.000 2.462 269 C HA -0.202 4.259 4.460 0.002 0.000 0.278 269 C C 3.307 178.284 174.990 -0.022 0.000 1.253 269 C CA 1.350 60.352 59.018 -0.027 0.000 1.713 269 C CB -1.653 26.072 27.740 -0.024 0.000 2.049 269 C HN 0.636 nan 8.230 nan 0.000 0.477 270 Q N 0.522 120.311 119.800 -0.020 0.000 2.061 270 Q HA -0.076 4.265 4.340 0.002 0.000 0.204 270 Q C 2.271 178.266 176.000 -0.008 0.000 0.984 270 Q CA 2.351 58.145 55.803 -0.016 0.000 0.846 270 Q CB -1.195 27.534 28.738 -0.015 0.000 0.902 270 Q HN 0.787 nan 8.270 nan 0.000 0.421 271 A N 0.694 123.511 122.820 -0.005 0.000 1.972 271 A HA 0.234 4.555 4.320 0.002 0.000 0.219 271 A C 2.687 180.274 177.584 0.005 0.000 1.169 271 A CA 2.138 54.178 52.037 0.006 0.000 0.635 271 A CB -0.750 18.255 19.000 0.008 0.000 0.810 271 A HN 1.124 nan 8.150 nan 0.000 0.446 272 A N -0.148 122.666 122.820 -0.009 0.000 1.873 272 A HA -0.150 4.171 4.320 0.002 0.000 0.215 272 A C 1.843 179.416 177.584 -0.018 0.000 1.186 272 A CA 1.686 53.709 52.037 -0.023 0.000 0.616 272 A CB -0.501 18.475 19.000 -0.040 0.000 0.823 272 A HN 0.437 nan 8.150 nan 0.000 0.442 273 D N -0.207 120.187 120.400 -0.010 0.000 2.144 273 D HA -0.084 4.557 4.640 0.002 0.000 0.199 273 D C 2.381 178.717 176.300 0.060 0.000 0.984 273 D CA 1.996 56.001 54.000 0.009 0.000 0.834 273 D CB -0.130 40.664 40.800 -0.008 0.000 0.955 273 D HN 0.537 nan 8.370 nan 0.000 0.465 274 K N 0.817 121.247 120.400 0.051 0.000 2.057 274 K HA -0.153 4.168 4.320 0.002 0.000 0.206 274 K C 2.086 178.768 176.600 0.137 0.000 1.050 274 K CA 1.369 57.715 56.287 0.097 0.000 0.935 274 K CB -0.919 31.615 32.500 0.056 0.000 0.715 274 K HN 0.012 nan 8.250 nan 0.000 0.439 275 Q N -0.404 119.441 119.800 0.074 0.000 2.084 275 Q HA -0.029 4.312 4.340 0.002 0.000 0.202 275 Q C 2.103 178.137 176.000 0.057 0.000 0.978 275 Q CA 1.546 57.382 55.803 0.056 0.000 0.844 275 Q CB -0.347 28.408 28.738 0.029 0.000 0.898 275 Q HN 0.500 nan 8.270 nan 0.000 0.426 276 L N -0.524 120.727 121.223 0.046 0.000 2.056 276 L HA -0.080 4.261 4.340 0.002 0.000 0.207 276 L C 1.944 178.861 176.870 0.078 0.000 1.078 276 L CA 1.633 56.489 54.840 0.027 0.000 0.749 276 L CB -0.871 41.176 42.059 -0.020 0.000 0.901 276 L HN 0.323 nan 8.230 nan 0.000 0.433 277 F N 0.511 120.459 119.950 -0.005 0.000 2.069 277 F HA -0.280 4.248 4.527 0.002 0.000 0.298 277 F C 2.632 178.450 175.800 0.030 0.000 1.113 277 F CA 2.429 60.436 58.000 0.011 0.000 1.214 277 F CB -0.939 38.065 39.000 0.007 0.000 0.978 277 F HN 0.322 nan 8.300 nan 0.000 0.474 278 T N -1.083 113.477 114.554 0.010 0.000 2.833 278 T HA -0.208 4.143 4.350 0.002 0.000 0.269 278 T C 1.933 176.602 174.700 -0.052 0.000 1.054 278 T CA 1.334 63.395 62.100 -0.066 0.000 1.135 278 T CB -0.933 67.972 68.868 0.061 0.000 0.869 278 T HN 0.315 nan 8.240 nan 0.000 0.466 279 L N 1.258 122.472 121.223 -0.015 0.000 2.056 279 L HA 0.091 4.432 4.340 0.002 0.000 0.207 279 L C 2.630 179.544 176.870 0.073 0.000 1.078 279 L CA 1.294 56.159 54.840 0.042 0.000 0.749 279 L CB -0.578 41.505 42.059 0.041 0.000 0.901 279 L HN 0.173 nan 8.230 nan 0.000 0.433 280 V N -0.442 119.445 119.914 -0.045 0.000 2.427 280 V HA -0.248 3.873 4.120 0.002 0.000 0.248 280 V C 2.437 178.438 176.094 -0.155 0.000 1.051 280 V CA 1.859 64.109 62.300 -0.084 0.000 1.048 280 V CB -0.700 31.070 31.823 -0.089 0.000 0.666 280 V HN 0.485 nan 8.190 nan 0.000 0.456 281 E N -0.934 119.111 120.200 -0.258 0.000 2.077 281 E HA -0.281 4.070 4.350 0.002 0.000 0.193 281 E C 1.942 178.466 176.600 -0.128 0.000 0.989 281 E CA 1.665 57.917 56.400 -0.247 0.000 0.800 281 E CB -0.246 29.248 29.700 -0.343 0.000 0.746 281 E HN 0.799 nan 8.360 nan 0.000 0.452 282 W N 1.689 122.853 121.300 -0.225 0.000 2.358 282 W HA -0.183 4.477 4.660 0.000 0.000 0.303 282 W C 2.292 178.656 176.519 -0.259 0.000 1.208 282 W CA 2.035 59.259 57.345 -0.202 0.000 1.274 282 W CB -0.327 29.023 29.460 -0.185 0.000 1.138 282 W HN -0.003 nan 8.180 nan 0.000 0.515 283 A N 0.775 123.263 122.820 -0.554 0.000 1.898 283 A HA -0.179 4.142 4.320 0.002 0.000 0.216 283 A C 2.002 179.120 177.584 -0.777 0.000 1.181 283 A CA 1.805 53.184 52.037 -1.098 0.000 0.620 283 A CB -0.734 17.647 19.000 -1.031 0.000 0.819 283 A HN 0.351 nan 8.150 nan 0.000 0.442 284 K N -0.484 119.707 120.400 -0.348 0.000 2.209 284 K HA -0.105 4.216 4.320 0.002 0.000 0.204 284 K C 1.935 178.447 176.600 -0.148 0.000 1.048 284 K CA 1.176 57.406 56.287 -0.095 0.000 0.940 284 K CB -0.153 32.318 32.500 -0.049 0.000 0.729 284 K HN 0.414 nan 8.250 nan 0.000 0.451 285 R N 0.364 120.698 120.500 -0.277 0.000 2.275 285 R HA 0.080 4.421 4.340 0.002 0.000 0.199 285 R C 0.444 176.567 176.300 -0.294 0.000 0.989 285 R CA 0.150 56.105 56.100 -0.242 0.000 1.016 285 R CB 0.141 30.306 30.300 -0.225 0.000 0.918 285 R HN 0.036 nan 8.270 nan 0.000 0.473 286 I N 3.438 123.745 120.570 -0.439 0.000 2.517 286 I HA 0.099 4.270 4.170 0.002 0.000 0.285 286 I C -2.105 173.939 176.117 -0.122 0.000 1.106 286 I CA -3.159 57.916 61.300 -0.375 0.000 1.402 286 I CB 0.369 37.993 38.000 -0.627 0.000 1.399 286 I HN -0.265 nan 8.210 nan 0.000 0.535 287 P HA 0.008 nan 4.420 nan 0.000 0.264 287 P C 0.043 177.233 177.300 -0.183 0.000 1.183 287 P CA 0.674 63.597 63.100 -0.295 0.000 0.763 287 P CB 0.146 31.541 31.700 -0.509 0.000 0.807 288 H N -1.123 118.004 119.070 0.095 0.000 4.339 288 H HA -0.279 4.278 4.556 0.002 0.000 0.128 288 H C 1.009 176.431 175.328 0.156 0.000 0.719 288 H CA 0.782 56.875 56.048 0.076 0.000 1.252 288 H CB -2.113 27.643 29.762 -0.010 0.000 0.741 288 H HN 0.408 nan 8.280 nan 0.000 0.528 289 F N 2.089 122.185 119.950 0.243 0.000 2.069 289 F HA -0.193 4.334 4.527 0.001 0.000 0.298 289 F C 2.302 178.159 175.800 0.094 0.000 1.113 289 F CA 2.149 60.276 58.000 0.212 0.000 1.214 289 F CB -0.236 38.764 39.000 0.001 0.000 0.978 289 F HN 0.091 nan 8.300 nan 0.000 0.474 290 S N -0.388 115.384 115.700 0.119 0.000 2.474 290 S HA -0.151 4.320 4.470 0.002 0.000 0.235 290 S C 1.532 176.105 174.600 -0.045 0.000 0.997 290 S CA 1.069 59.272 58.200 0.005 0.000 0.949 290 S CB -0.454 62.791 63.200 0.075 0.000 0.766 290 S HN 0.507 nan 8.310 nan 0.000 0.517 291 E N 0.112 120.305 120.200 -0.011 0.000 2.502 291 E HA 0.099 4.450 4.350 0.002 0.000 0.194 291 E C -0.300 176.261 176.600 -0.065 0.000 1.062 291 E CA -0.140 56.250 56.400 -0.017 0.000 0.867 291 E CB 0.142 29.859 29.700 0.029 0.000 0.888 291 E HN 0.216 nan 8.360 nan 0.000 0.510 292 L N 1.088 122.233 121.223 -0.129 0.000 2.456 292 L HA 0.226 4.567 4.340 0.002 0.000 0.257 292 L C -2.126 174.657 176.870 -0.145 0.000 1.162 292 L CA -2.166 52.582 54.840 -0.154 0.000 0.808 292 L CB 0.063 41.974 42.059 -0.248 0.000 1.136 292 L HN -0.179 nan 8.230 nan 0.000 0.466 293 P HA 0.022 nan 4.420 nan 0.000 0.269 293 P C 0.545 177.789 177.300 -0.094 0.000 1.215 293 P CA -0.354 62.698 63.100 -0.080 0.000 0.780 293 P CB 0.496 32.164 31.700 -0.054 0.000 0.898 294 L N 2.581 123.766 121.223 -0.064 0.000 1.990 294 L HA -0.241 4.100 4.340 0.002 0.000 0.213 294 L C 1.497 178.346 176.870 -0.036 0.000 1.072 294 L CA 2.178 56.988 54.840 -0.049 0.000 0.755 294 L CB -1.123 40.922 42.059 -0.023 0.000 0.889 294 L HN 0.306 nan 8.230 nan 0.000 0.432 295 D N -0.364 120.022 120.400 -0.023 0.000 2.123 295 D HA -0.185 4.456 4.640 0.002 0.000 0.196 295 D C 1.784 178.082 176.300 -0.005 0.000 0.992 295 D CA 1.550 55.546 54.000 -0.006 0.000 0.833 295 D CB -0.325 40.474 40.800 -0.002 0.000 0.954 295 D HN 0.474 nan 8.370 nan 0.000 0.455 296 D N 0.635 121.019 120.400 -0.027 0.000 2.178 296 D HA -0.099 4.542 4.640 0.002 0.000 0.202 296 D C 2.119 178.396 176.300 -0.037 0.000 0.974 296 D CA 0.588 54.574 54.000 -0.023 0.000 0.841 296 D CB -0.211 40.565 40.800 -0.041 0.000 0.953 296 D HN 0.359 nan 8.370 nan 0.000 0.478 297 Q N 0.183 119.911 119.800 -0.120 0.000 2.079 297 Q HA -0.078 4.263 4.340 0.002 0.000 0.200 297 Q C 2.360 178.429 176.000 0.116 0.000 0.974 297 Q CA 0.796 56.500 55.803 -0.166 0.000 0.840 297 Q CB 0.103 28.668 28.738 -0.287 0.000 0.898 297 Q HN 0.156 nan 8.270 nan 0.000 0.430 298 V N 1.022 120.980 119.914 0.074 0.000 2.358 298 V HA -0.256 3.865 4.120 0.002 0.000 0.246 298 V C 2.149 178.311 176.094 0.114 0.000 1.047 298 V CA 1.484 63.843 62.300 0.099 0.000 1.035 298 V CB -0.433 31.425 31.823 0.059 0.000 0.658 298 V HN 0.347 nan 8.190 nan 0.000 0.452 299 I N -0.386 120.238 120.570 0.091 0.000 2.163 299 I HA -0.284 3.887 4.170 0.002 0.000 0.243 299 I C 2.334 178.532 176.117 0.135 0.000 1.085 299 I CA 1.733 63.092 61.300 0.098 0.000 1.347 299 I CB -0.266 37.776 38.000 0.071 0.000 1.044 299 I HN 0.265 nan 8.210 nan 0.000 0.408 300 L N -0.051 121.270 121.223 0.164 0.000 2.083 300 L HA -0.221 4.119 4.340 0.002 0.000 0.209 300 L C 2.481 179.482 176.870 0.218 0.000 1.083 300 L CA 1.221 56.185 54.840 0.207 0.000 0.752 300 L CB -0.459 41.779 42.059 0.299 0.000 0.899 300 L HN 0.290 nan 8.230 nan 0.000 0.433 301 L N -0.794 120.578 121.223 0.249 0.000 2.109 301 L HA -0.148 4.193 4.340 0.002 0.000 0.207 301 L C 2.766 179.807 176.870 0.286 0.000 1.086 301 L CA 1.079 56.061 54.840 0.236 0.000 0.760 301 L CB -0.349 41.840 42.059 0.216 0.000 0.910 301 L HN 0.161 nan 8.230 nan 0.000 0.437 302 R N -0.402 120.249 120.500 0.252 0.000 2.148 302 R HA -0.055 4.286 4.340 0.002 0.000 0.223 302 R C 2.265 178.772 176.300 0.346 0.000 1.088 302 R CA 1.105 57.399 56.100 0.323 0.000 0.985 302 R CB -0.216 30.198 30.300 0.190 0.000 0.880 302 R HN 0.322 nan 8.270 nan 0.000 0.451 303 A N -0.301 122.640 122.820 0.201 0.000 2.021 303 A HA 0.066 4.386 4.320 0.002 0.000 0.216 303 A C 1.902 179.500 177.584 0.023 0.000 1.163 303 A CA 1.300 53.400 52.037 0.105 0.000 0.676 303 A CB 0.019 19.071 19.000 0.087 0.000 0.818 303 A HN 0.417 nan 8.150 nan 0.000 0.453 304 G N -1.382 107.452 108.800 0.056 0.000 3.062 304 G HA2 0.081 4.042 3.960 0.002 0.000 0.228 304 G HA3 0.081 4.042 3.960 0.002 0.000 0.228 304 G C 1.253 176.098 174.900 -0.091 0.000 1.094 304 G CA 0.484 45.562 45.100 -0.037 0.000 0.782 304 G HN 0.703 nan 8.290 nan 0.000 0.541 305 W N 3.446 124.739 121.300 -0.012 0.000 2.305 305 W HA -0.291 4.370 4.660 0.001 0.000 0.308 305 W C 1.440 177.923 176.519 -0.060 0.000 1.226 305 W CA 1.350 58.673 57.345 -0.037 0.000 1.253 305 W CB -0.999 28.451 29.460 -0.017 0.000 1.146 305 W HN 0.332 nan 8.180 nan 0.000 0.507 306 N N 1.202 119.097 118.700 -1.342 0.000 2.025 306 N HA -0.274 4.467 4.740 0.002 0.000 0.194 306 N C 1.556 176.754 175.510 -0.519 0.000 1.044 306 N CA 2.433 54.725 53.050 -1.263 0.000 0.851 306 N CB -1.241 36.472 38.487 -1.289 0.000 1.036 306 N HN 0.361 nan 8.380 nan 0.000 0.422 307 E N 0.165 120.127 120.200 -0.397 0.000 2.106 307 E HA -0.050 4.301 4.350 0.002 0.000 0.192 307 E C 2.009 178.459 176.600 -0.250 0.000 0.984 307 E CA 0.696 56.936 56.400 -0.266 0.000 0.806 307 E CB -0.182 29.395 29.700 -0.205 0.000 0.750 307 E HN 0.376 nan 8.360 nan 0.000 0.458 308 L N 0.581 121.665 121.223 -0.232 0.000 2.083 308 L HA -0.187 4.153 4.340 0.002 0.000 0.209 308 L C 2.339 179.047 176.870 -0.269 0.000 1.083 308 L CA 0.499 55.179 54.840 -0.266 0.000 0.752 308 L CB -0.245 41.667 42.059 -0.246 0.000 0.899 308 L HN 0.212 nan 8.230 nan 0.000 0.433 309 L N -0.368 120.750 121.223 -0.174 0.000 2.072 309 L HA -0.141 4.200 4.340 0.002 0.000 0.205 309 L C 2.461 179.248 176.870 -0.139 0.000 1.079 309 L CA 1.802 56.589 54.840 -0.089 0.000 0.752 309 L CB -0.683 41.393 42.059 0.029 0.000 0.906 309 L HN 0.234 nan 8.230 nan 0.000 0.436 310 I N -0.161 120.265 120.570 -0.241 0.000 2.226 310 I HA -0.285 3.886 4.170 0.002 0.000 0.245 310 I C 2.680 178.265 176.117 -0.886 0.000 1.100 310 I CA 1.119 62.032 61.300 -0.645 0.000 1.374 310 I CB -0.339 37.479 38.000 -0.304 0.000 1.057 310 I HN 0.173 nan 8.210 nan 0.000 0.413 311 A N 0.005 122.536 122.820 -0.481 0.000 1.877 311 A HA -0.212 4.109 4.320 0.002 0.000 0.216 311 A C 2.491 179.869 177.584 -0.345 0.000 1.186 311 A CA 2.263 54.074 52.037 -0.377 0.000 0.620 311 A CB -0.770 18.060 19.000 -0.283 0.000 0.822 311 A HN 0.373 nan 8.150 nan 0.000 0.443 312 S N -0.270 115.240 115.700 -0.315 0.000 2.343 312 S HA -0.156 4.315 4.470 0.002 0.000 0.219 312 S C 1.698 176.260 174.600 -0.064 0.000 1.033 312 S CA 1.787 59.877 58.200 -0.183 0.000 1.014 312 S CB -0.665 62.435 63.200 -0.166 0.000 0.915 312 S HN 0.859 nan 8.310 nan 0.000 0.435 313 F N 2.058 122.009 119.950 0.002 0.000 2.269 313 F HA 0.077 4.605 4.527 0.001 0.000 0.301 313 F C 2.087 177.908 175.800 0.036 0.000 1.082 313 F CA 0.835 58.861 58.000 0.043 0.000 1.360 313 F CB -1.177 37.890 39.000 0.113 0.000 1.041 313 F HN 0.017 nan 8.300 nan 0.000 0.512 314 S N -0.245 115.224 115.700 -0.384 0.000 2.368 314 S HA -0.210 4.261 4.470 0.002 0.000 0.224 314 S C 2.036 176.601 174.600 -0.058 0.000 1.029 314 S CA 1.208 59.297 58.200 -0.186 0.000 0.988 314 S CB -0.832 62.154 63.200 -0.358 0.000 0.838 314 S HN 0.653 nan 8.310 nan 0.000 0.462 315 H N 1.588 120.581 119.070 -0.129 0.000 2.395 315 H HA 0.118 4.675 4.556 0.001 0.000 0.299 315 H C 2.072 177.387 175.328 -0.021 0.000 1.070 315 H CA 1.095 57.098 56.048 -0.076 0.000 1.356 315 H CB 0.047 29.753 29.762 -0.093 0.000 1.401 315 H HN 0.272 nan 8.280 nan 0.000 0.524 316 R N -0.021 120.520 120.500 0.069 0.000 2.189 316 R HA -0.015 4.326 4.340 0.002 0.000 0.223 316 R C 2.194 178.507 176.300 0.022 0.000 1.092 316 R CA 0.919 57.054 56.100 0.058 0.000 0.989 316 R CB 0.115 30.483 30.300 0.115 0.000 0.876 316 R HN 0.149 nan 8.270 nan 0.000 0.457 317 S N 0.957 116.679 115.700 0.036 0.000 2.561 317 S HA 0.056 4.527 4.470 0.002 0.000 0.225 317 S C 1.708 176.286 174.600 -0.037 0.000 0.977 317 S CA 0.394 58.611 58.200 0.028 0.000 0.926 317 S CB -0.063 63.180 63.200 0.072 0.000 0.769 317 S HN 0.248 nan 8.310 nan 0.000 0.533 318 I N 1.545 122.055 120.570 -0.101 0.000 2.423 318 I HA -0.225 3.946 4.170 0.002 0.000 0.254 318 I C 2.509 178.583 176.117 -0.072 0.000 1.151 318 I CA 0.994 62.221 61.300 -0.121 0.000 1.421 318 I CB -0.324 37.542 38.000 -0.223 0.000 1.079 318 I HN 0.306 nan 8.210 nan 0.000 0.431 319 A N 0.242 123.032 122.820 -0.049 0.000 2.016 319 A HA 0.001 4.322 4.320 0.002 0.000 0.217 319 A C 1.322 178.905 177.584 -0.002 0.000 1.162 319 A CA 0.544 52.571 52.037 -0.017 0.000 0.662 319 A CB -0.427 18.574 19.000 0.001 0.000 0.812 319 A HN 0.228 nan 8.150 nan 0.000 0.450 320 V N -0.108 119.806 119.914 -0.001 0.000 2.785 320 V HA 0.328 4.449 4.120 0.002 0.000 0.300 320 V C 0.023 176.110 176.094 -0.012 0.000 1.062 320 V CA -0.863 61.438 62.300 0.002 0.000 1.029 320 V CB 1.140 32.965 31.823 0.003 0.000 1.024 320 V HN 0.257 nan 8.190 nan 0.000 0.477 321 K N 3.982 124.380 120.400 -0.003 0.000 2.250 321 K HA 0.165 4.486 4.320 0.002 0.000 0.285 321 K C -0.350 176.246 176.600 -0.006 0.000 1.097 321 K CA 0.241 56.531 56.287 0.005 0.000 0.913 321 K CB -0.198 32.322 32.500 0.032 0.000 1.179 321 K HN 0.968 nan 8.250 nan 0.000 0.462 322 D N 1.700 122.094 120.400 -0.010 0.000 2.746 322 D HA -0.163 4.478 4.640 0.002 0.000 0.236 322 D C 0.089 176.391 176.300 0.003 0.000 1.129 322 D CA 1.434 55.438 54.000 0.007 0.000 0.691 322 D CB -0.785 40.052 40.800 0.063 0.000 1.077 322 D HN 0.847 nan 8.370 nan 0.000 0.432 323 G N -1.142 107.622 108.800 -0.060 0.000 2.682 323 G HA2 0.676 4.637 3.960 0.002 0.000 0.303 323 G HA3 0.676 4.637 3.960 0.002 0.000 0.303 323 G C -0.855 174.017 174.900 -0.046 0.000 1.341 323 G CA -0.824 44.247 45.100 -0.049 0.000 0.784 323 G HN 0.111 nan 8.290 nan 0.000 0.497 324 I N 0.028 120.608 120.570 0.017 0.000 2.562 324 I HA 0.506 4.676 4.170 0.002 0.000 0.301 324 I C -0.935 175.207 176.117 0.042 0.000 1.003 324 I CA -0.887 60.436 61.300 0.038 0.000 1.127 324 I CB 2.017 40.012 38.000 -0.008 0.000 1.304 324 I HN 0.290 nan 8.210 nan 0.000 0.446 325 L N 6.081 127.335 121.223 0.051 0.000 2.313 325 L HA 0.490 4.831 4.340 0.002 0.000 0.283 325 L C -0.356 176.421 176.870 -0.154 0.000 1.013 325 L CA 0.210 55.075 54.840 0.041 0.000 0.816 325 L CB 1.283 43.405 42.059 0.104 0.000 1.236 325 L HN 0.627 nan 8.230 nan 0.000 0.419 326 L N 4.031 124.861 121.223 -0.656 0.000 2.641 326 L HA 0.579 4.920 4.340 0.002 0.000 0.207 326 L C 1.017 177.727 176.870 -0.266 0.000 1.049 326 L CA 0.760 55.208 54.840 -0.654 0.000 0.866 326 L CB 0.046 41.536 42.059 -0.949 0.000 1.264 326 L HN 0.761 nan 8.230 nan 0.000 0.483 327 A N -1.245 121.698 122.820 0.204 0.000 1.889 327 A HA 0.142 4.463 4.320 0.002 0.000 0.204 327 A C 0.502 178.352 177.584 0.443 0.000 1.739 327 A CA 0.011 52.313 52.037 0.441 0.000 1.589 327 A CB -0.027 19.110 19.000 0.228 0.000 1.485 327 A HN 0.053 nan 8.150 nan 0.000 0.472 328 T N 2.038 116.736 114.554 0.240 0.000 2.761 328 T HA 0.474 4.825 4.350 0.002 0.000 0.296 328 T C 0.840 175.279 174.700 -0.436 0.000 0.934 328 T CA 0.599 62.538 62.100 -0.269 0.000 1.091 328 T CB 0.715 69.400 68.868 -0.304 0.000 0.896 328 T HN 1.587 nan 8.240 nan 0.000 0.515 329 G N 4.363 113.066 108.800 -0.161 0.000 2.232 329 G HA2 -0.090 3.871 3.960 0.002 0.000 0.240 329 G HA3 -0.090 3.871 3.960 0.002 0.000 0.240 329 G C 0.238 175.078 174.900 -0.099 0.000 0.424 329 G CA 0.224 45.266 45.100 -0.098 0.000 1.047 329 G HN 0.868 nan 8.290 nan 0.000 0.442 330 L N -1.333 119.882 121.223 -0.013 0.000 5.699 330 L HA -0.274 4.066 4.340 0.002 0.000 0.276 330 L C 1.213 178.103 176.870 0.033 0.000 1.125 330 L CA 1.946 56.828 54.840 0.070 0.000 1.287 330 L CB -0.899 41.215 42.059 0.091 0.000 2.083 330 L HN 0.697 nan 8.230 nan 0.000 0.864 331 H N -2.576 116.527 119.070 0.055 0.000 5.092 331 H HA 0.492 5.050 4.556 0.002 0.000 0.092 331 H C -1.014 174.381 175.328 0.111 0.000 1.289 331 H CA 0.528 56.609 56.048 0.054 0.000 0.630 331 H CB 0.665 30.426 29.762 -0.001 0.000 1.504 331 H HN 0.201 nan 8.280 nan 0.000 0.118 332 V N 3.411 123.474 119.914 0.249 0.000 2.427 332 V HA 0.266 4.387 4.120 0.002 0.000 0.286 332 V C 0.021 176.228 176.094 0.187 0.000 1.034 332 V CA -0.418 61.989 62.300 0.178 0.000 0.893 332 V CB 1.506 33.358 31.823 0.050 0.000 0.982 332 V HN 0.431 nan 8.190 nan 0.000 0.452 333 H N 2.832 121.907 119.070 0.009 0.000 2.649 333 H HA 0.395 4.952 4.556 0.002 0.000 0.337 333 H C 0.957 175.977 175.328 -0.513 0.000 1.282 333 H CA -0.774 55.243 56.048 -0.050 0.000 1.333 333 H CB 1.913 31.651 29.762 -0.040 0.000 1.787 333 H HN 0.472 nan 8.280 nan 0.000 0.632 334 R N 0.736 120.872 120.500 -0.607 0.000 2.094 334 R HA -0.193 4.148 4.340 0.002 0.000 0.239 334 R C 1.853 177.901 176.300 -0.419 0.000 1.137 334 R CA 2.168 57.692 56.100 -0.961 0.000 0.943 334 R CB -0.216 29.828 30.300 -0.427 0.000 0.850 334 R HN 0.700 nan 8.270 nan 0.000 0.433 335 N N 0.285 118.868 118.700 -0.195 0.000 2.021 335 N HA -0.208 4.533 4.740 0.002 0.000 0.198 335 N C 1.633 177.108 175.510 -0.058 0.000 1.041 335 N CA 2.300 55.301 53.050 -0.082 0.000 0.862 335 N CB -0.862 37.579 38.487 -0.075 0.000 1.048 335 N HN 0.138 nan 8.380 nan 0.000 0.427 336 S N 1.372 117.015 115.700 -0.094 0.000 2.374 336 S HA -0.068 4.403 4.470 0.002 0.000 0.227 336 S C 2.290 176.824 174.600 -0.110 0.000 1.037 336 S CA 1.526 59.674 58.200 -0.086 0.000 1.024 336 S CB -0.567 62.589 63.200 -0.073 0.000 0.861 336 S HN 0.718 nan 8.310 nan 0.000 0.456 337 A N 0.856 123.568 122.820 -0.180 0.000 1.898 337 A HA -0.135 4.186 4.320 0.002 0.000 0.216 337 A C 1.898 179.452 177.584 -0.050 0.000 1.181 337 A CA 1.951 53.910 52.037 -0.130 0.000 0.620 337 A CB -0.900 17.969 19.000 -0.219 0.000 0.819 337 A HN 0.610 nan 8.150 nan 0.000 0.442 338 H N 1.028 120.008 119.070 -0.151 0.000 2.321 338 H HA -0.104 4.452 4.556 0.001 0.000 0.300 338 H C 2.385 177.678 175.328 -0.057 0.000 1.087 338 H CA 2.306 58.301 56.048 -0.089 0.000 1.319 338 H CB -0.099 29.604 29.762 -0.099 0.000 1.379 338 H HN 0.530 nan 8.280 nan 0.000 0.501 339 S N -0.720 114.968 115.700 -0.019 0.000 2.507 339 S HA 0.017 4.488 4.470 0.002 0.000 0.235 339 S C 2.035 176.589 174.600 -0.076 0.000 0.988 339 S CA 0.524 58.691 58.200 -0.055 0.000 0.944 339 S CB -0.140 63.052 63.200 -0.013 0.000 0.762 339 S HN 0.524 nan 8.310 nan 0.000 0.526 340 A N 0.641 123.416 122.820 -0.076 0.000 2.195 340 A HA 0.609 4.930 4.320 0.002 0.000 0.210 340 A C 1.780 179.339 177.584 -0.042 0.000 1.165 340 A CA 0.472 52.476 52.037 -0.055 0.000 0.806 340 A CB -0.799 18.158 19.000 -0.072 0.000 0.847 340 A HN 1.438 nan 8.150 nan 0.000 0.482 341 G N -1.251 107.495 108.800 -0.090 0.000 2.157 341 G HA2 -0.207 3.754 3.960 0.002 0.000 0.248 341 G HA3 -0.207 3.754 3.960 0.002 0.000 0.248 341 G C 0.693 175.577 174.900 -0.026 0.000 0.979 341 G CA 0.762 45.812 45.100 -0.083 0.000 0.650 341 G HN 1.675 nan 8.290 nan 0.000 0.529 342 V N -1.908 118.025 119.914 0.032 0.000 2.940 342 V HA 0.727 4.848 4.120 0.002 0.000 0.366 342 V C 1.772 177.982 176.094 0.194 0.000 1.353 342 V CA 0.972 63.354 62.300 0.136 0.000 1.232 342 V CB 0.026 32.053 31.823 0.340 0.000 1.278 342 V HN 0.801 nan 8.190 nan 0.000 0.546 343 G N 1.134 109.999 108.800 0.109 0.000 2.422 343 G HA2 -0.139 3.822 3.960 0.002 0.000 0.218 343 G HA3 -0.139 3.822 3.960 0.002 0.000 0.218 343 G C 1.531 176.546 174.900 0.192 0.000 1.146 343 G CA 1.218 46.411 45.100 0.155 0.000 0.769 343 G HN 0.894 nan 8.290 nan 0.000 0.547 344 A N 1.088 123.972 122.820 0.108 0.000 1.930 344 A HA 0.031 4.352 4.320 0.002 0.000 0.217 344 A C 2.353 179.957 177.584 0.034 0.000 1.175 344 A CA 1.675 53.749 52.037 0.063 0.000 0.627 344 A CB -0.344 18.660 19.000 0.006 0.000 0.815 344 A HN 0.816 nan 8.150 nan 0.000 0.443 345 I N -3.478 117.090 120.570 -0.004 0.000 2.761 345 I HA 0.026 4.197 4.170 0.002 0.000 0.261 345 I C 1.998 178.028 176.117 -0.144 0.000 1.198 345 I CA 1.213 62.440 61.300 -0.122 0.000 1.482 345 I CB -0.404 37.458 38.000 -0.231 0.000 1.100 345 I HN 0.211 nan 8.210 nan 0.000 0.445 346 F N 2.212 122.096 119.950 -0.109 0.000 2.146 346 F HA -0.150 4.377 4.527 0.001 0.000 0.298 346 F C 1.960 177.745 175.800 -0.025 0.000 1.096 346 F CA 1.754 59.741 58.000 -0.022 0.000 1.275 346 F CB -0.431 38.664 39.000 0.158 0.000 1.008 346 F HN 0.074 nan 8.300 nan 0.000 0.480 347 D N 0.251 120.795 120.400 0.240 0.000 2.144 347 D HA -0.137 4.504 4.640 0.002 0.000 0.199 347 D C 2.336 178.609 176.300 -0.046 0.000 0.984 347 D CA 0.871 54.939 54.000 0.113 0.000 0.834 347 D CB -0.249 40.628 40.800 0.128 0.000 0.955 347 D HN 0.241 nan 8.370 nan 0.000 0.465 348 R N 0.519 120.979 120.500 -0.067 0.000 2.075 348 R HA -0.034 4.307 4.340 0.002 0.000 0.232 348 R C 2.445 178.659 176.300 -0.142 0.000 1.126 348 R CA 0.339 56.381 56.100 -0.097 0.000 0.963 348 R CB -1.036 29.206 30.300 -0.097 0.000 0.858 348 R HN 0.177 nan 8.270 nan 0.000 0.435 349 V N 1.762 121.554 119.914 -0.203 0.000 2.343 349 V HA -0.202 3.919 4.120 0.002 0.000 0.247 349 V C 2.519 178.488 176.094 -0.208 0.000 1.051 349 V CA 1.524 63.704 62.300 -0.200 0.000 1.036 349 V CB -0.454 31.252 31.823 -0.196 0.000 0.654 349 V HN 0.198 nan 8.190 nan 0.000 0.451 350 L N -0.817 120.228 121.223 -0.296 0.000 2.072 350 L HA -0.129 4.212 4.340 0.002 0.000 0.205 350 L C 2.627 179.412 176.870 -0.142 0.000 1.079 350 L CA 1.848 56.540 54.840 -0.247 0.000 0.752 350 L CB -0.886 40.982 42.059 -0.318 0.000 0.906 350 L HN 0.316 nan 8.230 nan 0.000 0.436 351 T N -0.594 113.891 114.554 -0.115 0.000 2.812 351 T HA -0.131 4.220 4.350 0.002 0.000 0.264 351 T C 1.689 176.344 174.700 -0.075 0.000 1.042 351 T CA 1.276 63.331 62.100 -0.075 0.000 1.140 351 T CB 0.040 68.877 68.868 -0.051 0.000 0.870 351 T HN 0.369 nan 8.240 nan 0.000 0.445 352 E N -0.493 119.654 120.200 -0.088 0.000 2.340 352 E HA 0.115 4.466 4.350 0.002 0.000 0.194 352 E C 1.214 177.758 176.600 -0.094 0.000 0.996 352 E CA 0.338 56.688 56.400 -0.084 0.000 0.869 352 E CB 0.301 29.951 29.700 -0.084 0.000 0.835 352 E HN 0.227 nan 8.360 nan 0.000 0.493 353 L N -0.799 120.358 121.223 -0.109 0.000 2.783 353 L HA 0.033 4.373 4.340 0.002 0.000 0.174 353 L C 2.066 178.874 176.870 -0.104 0.000 1.235 353 L CA 0.557 55.328 54.840 -0.115 0.000 0.862 353 L CB -0.836 41.133 42.059 -0.149 0.000 1.249 353 L HN -0.092 nan 8.230 nan 0.000 0.518 354 V N -0.391 119.457 119.914 -0.111 0.000 2.231 354 V HA -0.301 3.820 4.120 0.002 0.000 0.248 354 V C 2.508 178.549 176.094 -0.088 0.000 1.054 354 V CA 2.252 64.492 62.300 -0.099 0.000 1.015 354 V CB -1.060 30.703 31.823 -0.101 0.000 0.638 354 V HN 0.421 nan 8.190 nan 0.000 0.444 355 S N -0.720 114.931 115.700 -0.083 0.000 2.368 355 S HA -0.232 4.239 4.470 0.002 0.000 0.225 355 S C 2.042 176.607 174.600 -0.058 0.000 1.030 355 S CA 1.715 59.876 58.200 -0.064 0.000 0.999 355 S CB -0.346 62.820 63.200 -0.057 0.000 0.844 355 S HN 0.456 nan 8.310 nan 0.000 0.459 356 K N 1.386 121.749 120.400 -0.062 0.000 2.057 356 K HA 0.106 4.427 4.320 0.002 0.000 0.207 356 K C 2.057 178.626 176.600 -0.052 0.000 1.049 356 K CA 1.285 57.538 56.287 -0.056 0.000 0.931 356 K CB -0.350 32.113 32.500 -0.062 0.000 0.714 356 K HN 0.351 nan 8.250 nan 0.000 0.440 357 M N -0.455 119.112 119.600 -0.054 0.000 2.117 357 M HA -0.152 4.329 4.480 0.002 0.000 0.262 357 M C 2.291 178.563 176.300 -0.047 0.000 1.065 357 M CA 1.530 56.807 55.300 -0.037 0.000 1.114 357 M CB -0.232 32.349 32.600 -0.033 0.000 1.361 357 M HN 0.078 nan 8.290 nan 0.000 0.408 358 R N 0.710 121.171 120.500 -0.065 0.000 2.066 358 R HA -0.160 4.181 4.340 0.002 0.000 0.232 358 R C 1.426 177.705 176.300 -0.035 0.000 1.131 358 R CA 1.994 58.059 56.100 -0.058 0.000 0.955 358 R CB -0.161 30.104 30.300 -0.058 0.000 0.851 358 R HN 0.266 nan 8.270 nan 0.000 0.432 359 D N 0.595 120.974 120.400 -0.034 0.000 2.178 359 D HA -0.179 4.462 4.640 0.002 0.000 0.201 359 D C 1.701 177.985 176.300 -0.027 0.000 0.980 359 D CA 1.632 55.616 54.000 -0.026 0.000 0.842 359 D CB -0.067 40.716 40.800 -0.028 0.000 0.948 359 D HN 0.504 nan 8.370 nan 0.000 0.472 360 M N -1.116 118.461 119.600 -0.038 0.000 2.383 360 M HA 0.203 4.684 4.480 0.002 0.000 0.247 360 M C -0.459 175.808 176.300 -0.055 0.000 1.117 360 M CA 0.056 55.321 55.300 -0.058 0.000 0.995 360 M CB 0.390 32.943 32.600 -0.079 0.000 1.480 360 M HN -0.280 nan 8.290 nan 0.000 0.485 361 Q N 2.174 121.964 119.800 -0.016 0.000 2.443 361 Q HA -0.156 4.185 4.340 0.002 0.000 0.337 361 Q C -0.253 175.782 176.000 0.058 0.000 1.401 361 Q CA 0.819 56.637 55.803 0.025 0.000 0.943 361 Q CB -1.595 27.181 28.738 0.062 0.000 1.177 361 Q HN 0.788 nan 8.270 nan 0.000 0.394 362 M N 2.196 121.831 119.600 0.057 0.000 2.327 362 M HA -0.025 4.456 4.480 0.002 0.000 0.353 362 M C 0.537 176.978 176.300 0.235 0.000 1.539 362 M CA 0.617 55.983 55.300 0.111 0.000 1.039 362 M CB 0.299 32.970 32.600 0.118 0.000 1.967 362 M HN 0.281 nan 8.290 nan 0.000 0.459 363 D N 4.467 125.000 120.400 0.222 0.000 2.451 363 D HA 0.189 4.830 4.640 0.002 0.000 0.259 363 D C 0.235 176.593 176.300 0.096 0.000 1.201 363 D CA -0.416 53.726 54.000 0.236 0.000 1.028 363 D CB 0.650 41.622 40.800 0.286 0.000 1.095 363 D HN 0.574 nan 8.370 nan 0.000 0.539 364 K N -1.084 119.343 120.400 0.045 0.000 2.288 364 K HA -0.054 4.267 4.320 0.002 0.000 0.201 364 K C 1.690 178.217 176.600 -0.123 0.000 1.048 364 K CA 0.993 57.208 56.287 -0.120 0.000 0.956 364 K CB -0.148 32.328 32.500 -0.040 0.000 0.746 364 K HN 0.439 nan 8.250 nan 0.000 0.461 365 T N 1.680 116.173 114.554 -0.102 0.000 2.812 365 T HA -0.097 4.254 4.350 0.002 0.000 0.264 365 T C 1.574 176.120 174.700 -0.256 0.000 1.042 365 T CA 1.222 63.175 62.100 -0.245 0.000 1.140 365 T CB -0.036 68.516 68.868 -0.526 0.000 0.870 365 T HN 0.405 nan 8.240 nan 0.000 0.445 366 E N 1.294 121.401 120.200 -0.154 0.000 2.106 366 E HA -0.070 4.281 4.350 0.002 0.000 0.192 366 E C 2.220 178.786 176.600 -0.058 0.000 0.984 366 E CA 0.716 57.088 56.400 -0.045 0.000 0.806 366 E CB -0.447 29.309 29.700 0.094 0.000 0.750 366 E HN 0.305 nan 8.360 nan 0.000 0.458 367 L N 1.912 123.060 121.223 -0.125 0.000 2.017 367 L HA -0.015 4.326 4.340 0.002 0.000 0.208 367 L C 2.346 179.135 176.870 -0.135 0.000 1.073 367 L CA 2.339 57.063 54.840 -0.192 0.000 0.745 367 L CB -0.876 40.913 42.059 -0.450 0.000 0.894 367 L HN 0.127 nan 8.230 nan 0.000 0.432 368 G N -1.073 107.664 108.800 -0.105 0.000 2.440 368 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 368 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 368 G C 1.558 176.501 174.900 0.072 0.000 1.154 368 G CA 1.084 46.192 45.100 0.014 0.000 0.767 368 G HN 0.557 nan 8.290 nan 0.000 0.552 369 C N 0.146 119.459 119.300 0.022 0.000 2.440 369 C HA 0.118 4.579 4.460 0.002 0.000 0.278 369 C C 2.906 177.955 174.990 0.098 0.000 1.295 369 C CA 0.416 59.477 59.018 0.073 0.000 1.738 369 C CB -1.020 26.760 27.740 0.066 0.000 1.987 369 C HN 0.428 nan 8.230 nan 0.000 0.492 370 L N 0.190 121.441 121.223 0.046 0.000 2.093 370 L HA -0.132 4.209 4.340 0.002 0.000 0.208 370 L C 2.866 179.750 176.870 0.023 0.000 1.085 370 L CA 1.445 56.301 54.840 0.026 0.000 0.755 370 L CB -0.636 41.405 42.059 -0.029 0.000 0.904 370 L HN 0.349 nan 8.230 nan 0.000 0.435 371 R N -0.107 120.398 120.500 0.008 0.000 2.092 371 R HA -0.104 4.237 4.340 0.002 0.000 0.231 371 R C 2.403 178.812 176.300 0.182 0.000 1.119 371 R CA 1.232 57.333 56.100 0.002 0.000 0.970 371 R CB -0.387 29.806 30.300 -0.178 0.000 0.864 371 R HN 0.336 nan 8.270 nan 0.000 0.440 372 A N 1.108 124.060 122.820 0.220 0.000 1.930 372 A HA -0.093 4.228 4.320 0.002 0.000 0.217 372 A C 2.100 179.748 177.584 0.107 0.000 1.175 372 A CA 0.991 53.083 52.037 0.092 0.000 0.627 372 A CB -0.344 18.716 19.000 0.100 0.000 0.815 372 A HN 0.159 nan 8.150 nan 0.000 0.443 373 I N -0.522 120.158 120.570 0.184 0.000 2.252 373 I HA -0.201 3.970 4.170 0.002 0.000 0.245 373 I C 2.331 178.546 176.117 0.163 0.000 1.102 373 I CA 0.973 62.413 61.300 0.233 0.000 1.385 373 I CB -0.261 37.860 38.000 0.201 0.000 1.064 373 I HN 0.149 nan 8.210 nan 0.000 0.414 374 V N 0.775 120.740 119.914 0.085 0.000 2.295 374 V HA -0.291 3.830 4.120 0.002 0.000 0.246 374 V C 2.416 178.540 176.094 0.050 0.000 1.049 374 V CA 1.796 64.121 62.300 0.041 0.000 1.024 374 V CB -0.575 31.238 31.823 -0.017 0.000 0.648 374 V HN 0.365 nan 8.190 nan 0.000 0.447 375 L N -0.494 120.740 121.223 0.019 0.000 2.012 375 L HA -0.077 4.264 4.340 0.002 0.000 0.210 375 L C 1.220 178.085 176.870 -0.009 0.000 1.073 375 L CA 1.841 56.649 54.840 -0.053 0.000 0.748 375 L CB -0.633 41.274 42.059 -0.253 0.000 0.891 375 L HN 0.263 nan 8.230 nan 0.000 0.431 376 F N 1.169 121.212 119.950 0.155 0.000 2.659 376 F HA 0.224 4.752 4.527 0.001 0.000 0.360 376 F C 0.657 176.523 175.800 0.110 0.000 1.218 376 F CA -0.748 57.337 58.000 0.141 0.000 1.317 376 F CB -1.480 37.594 39.000 0.123 0.000 1.697 376 F HN 0.135 nan 8.300 nan 0.000 0.637 377 N N 4.178 123.025 118.700 0.245 0.000 2.521 377 N HA 0.156 4.896 4.740 0.002 0.000 0.236 377 N C -1.535 174.058 175.510 0.140 0.000 1.067 377 N CA -2.431 50.714 53.050 0.159 0.000 0.939 377 N CB 1.012 39.563 38.487 0.106 0.000 1.201 377 N HN 0.049 nan 8.380 nan 0.000 0.511 378 P HA -0.081 nan 4.420 nan 0.000 0.223 378 P C -0.042 177.298 177.300 0.066 0.000 1.144 378 P CA 0.937 64.091 63.100 0.091 0.000 0.783 378 P CB 0.547 32.294 31.700 0.079 0.000 0.771 379 D N -0.385 120.052 120.400 0.062 0.000 2.355 379 D HA 0.013 4.654 4.640 0.002 0.000 0.218 379 D C 0.469 176.796 176.300 0.045 0.000 1.004 379 D CA 0.409 54.436 54.000 0.045 0.000 0.880 379 D CB -0.194 40.627 40.800 0.035 0.000 0.911 379 D HN 0.112 nan 8.370 nan 0.000 0.528 380 S N 1.358 117.093 115.700 0.059 0.000 2.563 380 S HA -0.006 4.465 4.470 0.002 0.000 0.294 380 S C 0.487 175.117 174.600 0.050 0.000 1.279 380 S CA 0.110 58.346 58.200 0.060 0.000 1.069 380 S CB 0.639 63.888 63.200 0.081 0.000 0.828 380 S HN 0.073 nan 8.310 nan 0.000 0.497 381 K N 1.820 122.247 120.400 0.044 0.000 2.298 381 K HA 0.441 4.762 4.320 0.002 0.000 0.280 381 K C 1.340 177.962 176.600 0.037 0.000 1.032 381 K CA 0.482 56.791 56.287 0.036 0.000 0.958 381 K CB 0.459 32.978 32.500 0.032 0.000 0.978 381 K HN 0.827 nan 8.250 nan 0.000 0.472 382 G N 2.089 110.906 108.800 0.029 0.000 2.232 382 G HA2 -0.257 3.703 3.960 0.002 0.000 0.226 382 G HA3 -0.257 3.703 3.960 0.002 0.000 0.226 382 G C 0.094 175.008 174.900 0.023 0.000 0.996 382 G CA -0.551 44.565 45.100 0.026 0.000 0.626 382 G HN 0.473 nan 8.290 nan 0.000 0.509 383 L N 2.345 123.585 121.223 0.028 0.000 2.640 383 L HA 0.102 4.442 4.340 0.002 0.000 0.280 383 L C 2.308 179.185 176.870 0.012 0.000 1.229 383 L CA 0.615 55.469 54.840 0.024 0.000 0.919 383 L CB 0.706 42.785 42.059 0.033 0.000 1.168 383 L HN 0.538 nan 8.230 nan 0.000 0.496 384 S N 2.262 117.964 115.700 0.003 0.000 2.368 384 S HA -0.155 4.316 4.470 0.002 0.000 0.225 384 S C 0.892 175.489 174.600 -0.005 0.000 1.030 384 S CA 1.029 59.227 58.200 -0.003 0.000 0.999 384 S CB -0.087 63.106 63.200 -0.011 0.000 0.844 384 S HN 0.759 nan 8.310 nan 0.000 0.459 385 N N 1.383 120.079 118.700 -0.008 0.000 2.648 385 N HA 0.444 5.185 4.740 0.002 0.000 0.261 385 N C -2.763 172.743 175.510 -0.005 0.000 1.138 385 N CA -2.162 50.881 53.050 -0.011 0.000 0.804 385 N CB 1.727 40.199 38.487 -0.024 0.000 1.237 385 N HN -0.052 nan 8.380 nan 0.000 0.532 386 P HA 0.022 nan 4.420 nan 0.000 0.221 386 P C 0.952 178.255 177.300 0.006 0.000 1.150 386 P CA 0.727 63.837 63.100 0.016 0.000 0.800 386 P CB 0.373 32.085 31.700 0.021 0.000 0.787 387 A N 0.062 122.878 122.820 -0.007 0.000 1.972 387 A HA -0.232 4.089 4.320 0.002 0.000 0.219 387 A C 2.321 179.881 177.584 -0.040 0.000 1.169 387 A CA 1.548 53.575 52.037 -0.017 0.000 0.635 387 A CB -1.162 17.826 19.000 -0.020 0.000 0.810 387 A HN 0.175 nan 8.150 nan 0.000 0.446 388 E N -0.202 119.968 120.200 -0.050 0.000 2.072 388 E HA -0.117 4.234 4.350 0.002 0.000 0.191 388 E C 1.907 178.440 176.600 -0.112 0.000 0.985 388 E CA 1.346 57.694 56.400 -0.086 0.000 0.801 388 E CB -0.073 29.579 29.700 -0.079 0.000 0.750 388 E HN 0.343 nan 8.360 nan 0.000 0.452 389 V N 1.273 121.153 119.914 -0.056 0.000 2.343 389 V HA -0.233 3.888 4.120 0.002 0.000 0.247 389 V C 2.389 178.452 176.094 -0.051 0.000 1.051 389 V CA 2.096 64.379 62.300 -0.028 0.000 1.036 389 V CB -0.503 31.376 31.823 0.093 0.000 0.654 389 V HN 0.272 nan 8.190 nan 0.000 0.451 390 E N 0.938 121.128 120.200 -0.017 0.000 2.110 390 E HA -0.171 4.180 4.350 0.002 0.000 0.193 390 E C 2.098 178.662 176.600 -0.060 0.000 0.988 390 E CA 1.691 58.094 56.400 0.004 0.000 0.804 390 E CB -0.471 29.243 29.700 0.023 0.000 0.745 390 E HN 0.511 nan 8.360 nan 0.000 0.458 391 A N 0.382 123.135 122.820 -0.111 0.000 1.930 391 A HA -0.080 4.241 4.320 0.002 0.000 0.217 391 A C 2.291 179.731 177.584 -0.241 0.000 1.175 391 A CA 1.289 53.233 52.037 -0.155 0.000 0.627 391 A CB -0.620 18.293 19.000 -0.146 0.000 0.815 391 A HN 0.344 nan 8.150 nan 0.000 0.443 392 L N -1.087 119.926 121.223 -0.351 0.000 2.141 392 L HA -0.120 4.221 4.340 0.002 0.000 0.209 392 L C 2.738 179.328 176.870 -0.467 0.000 1.094 392 L CA 1.488 55.992 54.840 -0.560 0.000 0.763 392 L CB -0.455 40.925 42.059 -1.131 0.000 0.908 392 L HN 0.497 nan 8.230 nan 0.000 0.437 393 R N 0.737 121.072 120.500 -0.274 0.000 2.075 393 R HA -0.159 4.182 4.340 0.002 0.000 0.232 393 R C 2.030 178.217 176.300 -0.189 0.000 1.126 393 R CA 1.409 57.517 56.100 0.015 0.000 0.963 393 R CB -0.040 30.366 30.300 0.176 0.000 0.858 393 R HN 0.395 nan 8.270 nan 0.000 0.435 394 E N 0.608 120.590 120.200 -0.364 0.000 2.051 394 E HA -0.207 4.144 4.350 0.002 0.000 0.192 394 E C 1.995 178.159 176.600 -0.727 0.000 0.991 394 E CA 1.551 57.440 56.400 -0.850 0.000 0.799 394 E CB -0.004 29.463 29.700 -0.389 0.000 0.748 394 E HN 0.392 nan 8.360 nan 0.000 0.449 395 K N 0.578 120.767 120.400 -0.352 0.000 2.097 395 K HA -0.105 4.216 4.320 0.002 0.000 0.206 395 K C 2.212 178.734 176.600 -0.130 0.000 1.049 395 K CA 1.002 57.169 56.287 -0.201 0.000 0.933 395 K CB -0.063 32.370 32.500 -0.111 0.000 0.717 395 K HN -0.026 nan 8.250 nan 0.000 0.442 396 V N 1.237 121.100 119.914 -0.085 0.000 2.270 396 V HA -0.262 3.859 4.120 0.002 0.000 0.245 396 V C 2.240 178.408 176.094 0.124 0.000 1.043 396 V CA 1.842 64.183 62.300 0.069 0.000 1.014 396 V CB -0.647 31.302 31.823 0.210 0.000 0.645 396 V HN 0.356 nan 8.190 nan 0.000 0.447 397 Y N 0.924 121.329 120.300 0.174 0.000 2.509 397 Y HA 0.314 4.864 4.550 0.001 0.000 0.293 397 Y C 2.170 178.182 175.900 0.187 0.000 1.133 397 Y CA 0.485 58.748 58.100 0.273 0.000 1.283 397 Y CB -1.188 37.478 38.460 0.343 0.000 1.001 397 Y HN 0.073 nan 8.280 nan 0.000 0.555 398 A N 0.471 123.308 122.820 0.028 0.000 1.929 398 A HA -0.101 4.220 4.320 0.002 0.000 0.216 398 A C 2.332 179.896 177.584 -0.035 0.000 1.176 398 A CA 1.629 53.657 52.037 -0.014 0.000 0.628 398 A CB -0.980 17.958 19.000 -0.104 0.000 0.816 398 A HN 0.474 nan 8.150 nan 0.000 0.444 399 S N -0.321 115.386 115.700 0.012 0.000 2.371 399 S HA -0.095 4.376 4.470 0.002 0.000 0.224 399 S C 1.832 176.480 174.600 0.081 0.000 1.029 399 S CA 1.225 59.447 58.200 0.036 0.000 0.978 399 S CB -0.408 62.821 63.200 0.048 0.000 0.833 399 S HN 0.482 nan 8.310 nan 0.000 0.466 400 L N 2.340 123.646 121.223 0.139 0.000 2.046 400 L HA -0.070 4.271 4.340 0.002 0.000 0.208 400 L C 2.251 179.191 176.870 0.117 0.000 1.077 400 L CA 1.939 56.914 54.840 0.226 0.000 0.747 400 L CB -0.783 41.508 42.059 0.386 0.000 0.896 400 L HN 0.364 nan 8.230 nan 0.000 0.432 401 E N -0.572 119.438 120.200 -0.318 0.000 2.051 401 E HA -0.240 4.111 4.350 0.002 0.000 0.192 401 E C 2.087 178.490 176.600 -0.329 0.000 0.991 401 E CA 1.283 57.185 56.400 -0.831 0.000 0.799 401 E CB -0.221 28.673 29.700 -1.344 0.000 0.748 401 E HN 0.602 nan 8.360 nan 0.000 0.449 402 A N 0.339 123.026 122.820 -0.221 0.000 1.902 402 A HA -0.210 4.111 4.320 0.002 0.000 0.217 402 A C 2.093 179.561 177.584 -0.193 0.000 1.181 402 A CA 1.559 53.449 52.037 -0.245 0.000 0.623 402 A CB -1.080 17.820 19.000 -0.166 0.000 0.818 402 A HN 0.622 nan 8.150 nan 0.000 0.443 403 Y N 0.244 120.496 120.300 -0.080 0.000 2.128 403 Y HA -0.339 4.212 4.550 0.001 0.000 0.284 403 Y C 2.586 178.540 175.900 0.089 0.000 1.154 403 Y CA 1.933 60.059 58.100 0.044 0.000 1.149 403 Y CB -0.727 37.785 38.460 0.085 0.000 0.976 403 Y HN 0.380 nan 8.280 nan 0.000 0.505 404 C N 0.415 119.798 119.300 0.138 0.000 2.429 404 C HA -0.142 4.319 4.460 0.002 0.000 0.277 404 C C 2.531 177.558 174.990 0.061 0.000 1.262 404 C CA 1.321 60.441 59.018 0.169 0.000 1.733 404 C CB -0.990 26.895 27.740 0.242 0.000 2.010 404 C HN 0.442 nan 8.230 nan 0.000 0.483 405 K N 0.013 120.378 120.400 -0.060 0.000 2.209 405 K HA -0.100 4.221 4.320 0.002 0.000 0.204 405 K C 1.566 178.126 176.600 -0.068 0.000 1.048 405 K CA 1.418 57.646 56.287 -0.097 0.000 0.940 405 K CB -0.475 31.897 32.500 -0.214 0.000 0.729 405 K HN 0.713 nan 8.250 nan 0.000 0.451 406 H N -1.702 117.304 119.070 -0.108 0.000 2.418 406 H HA 0.112 4.669 4.556 0.002 0.000 0.300 406 H C 1.669 176.852 175.328 -0.242 0.000 1.041 406 H CA 0.749 56.705 56.048 -0.153 0.000 1.364 406 H CB 0.384 30.053 29.762 -0.155 0.000 1.439 406 H HN -0.025 nan 8.280 nan 0.000 0.540 407 K N 0.230 120.472 120.400 -0.264 0.000 2.305 407 K HA -0.038 4.282 4.320 0.002 0.000 0.199 407 K C -0.580 175.593 176.600 -0.712 0.000 1.047 407 K CA 0.809 56.756 56.287 -0.566 0.000 0.976 407 K CB 0.531 32.499 32.500 -0.886 0.000 0.765 407 K HN 0.261 nan 8.250 nan 0.000 0.474 408 Y N -0.849 119.405 120.300 -0.077 0.000 2.512 408 Y HA 0.279 4.830 4.550 0.002 0.000 0.326 408 Y C -2.314 173.577 175.900 -0.014 0.000 1.008 408 Y CA -2.214 55.869 58.100 -0.029 0.000 1.139 408 Y CB 1.227 39.682 38.460 -0.007 0.000 1.137 408 Y HN 0.059 nan 8.280 nan 0.000 0.630 409 P HA -0.184 nan 4.420 nan 0.000 0.219 409 P C 0.791 178.130 177.300 0.064 0.000 1.146 409 P CA 1.585 64.719 63.100 0.056 0.000 0.808 409 P CB 0.332 32.050 31.700 0.030 0.000 0.779 410 E N -0.390 119.856 120.200 0.076 0.000 2.338 410 E HA -0.133 4.218 4.350 0.002 0.000 0.197 410 E C 0.633 177.275 176.600 0.070 0.000 1.007 410 E CA 0.811 57.251 56.400 0.066 0.000 0.849 410 E CB -0.825 28.914 29.700 0.066 0.000 0.774 410 E HN 0.387 nan 8.360 nan 0.000 0.506 411 Q N 1.179 121.036 119.800 0.095 0.000 2.721 411 Q HA 0.167 4.508 4.340 0.002 0.000 0.257 411 Q C -1.872 174.167 176.000 0.065 0.000 1.070 411 Q CA -1.645 54.198 55.803 0.067 0.000 0.910 411 Q CB 1.067 29.834 28.738 0.048 0.000 1.163 411 Q HN 0.144 nan 8.270 nan 0.000 0.501 412 P HA -0.127 nan 4.420 nan 0.000 0.225 412 P C 0.730 178.069 177.300 0.066 0.000 1.148 412 P CA 0.958 64.090 63.100 0.054 0.000 0.779 412 P CB 0.371 32.094 31.700 0.039 0.000 0.780 413 G N -0.306 108.524 108.800 0.049 0.000 3.337 413 G HA2 0.014 3.975 3.960 0.002 0.000 0.246 413 G HA3 0.014 3.975 3.960 0.002 0.000 0.246 413 G C 1.560 176.483 174.900 0.039 0.000 1.131 413 G CA -0.298 44.829 45.100 0.045 0.000 0.773 413 G HN 0.177 nan 8.290 nan 0.000 0.544 414 R N -0.456 120.075 120.500 0.052 0.000 2.075 414 R HA -0.065 4.276 4.340 0.002 0.000 0.232 414 R C 1.976 178.328 176.300 0.087 0.000 1.126 414 R CA 1.004 57.117 56.100 0.021 0.000 0.963 414 R CB -0.326 29.958 30.300 -0.027 0.000 0.858 414 R HN 0.295 nan 8.270 nan 0.000 0.435 415 F N 1.244 121.190 119.950 -0.007 0.000 2.046 415 F HA -0.198 4.330 4.527 0.002 0.000 0.297 415 F C 2.123 177.910 175.800 -0.021 0.000 1.123 415 F CA 1.646 59.651 58.000 0.007 0.000 1.199 415 F CB -0.914 38.099 39.000 0.021 0.000 0.972 415 F HN 0.109 nan 8.300 nan 0.000 0.474 416 A N 0.024 122.756 122.820 -0.146 0.000 1.883 416 A HA -0.265 4.055 4.320 0.002 0.000 0.217 416 A C 2.365 179.824 177.584 -0.207 0.000 1.186 416 A CA 2.000 53.880 52.037 -0.262 0.000 0.624 416 A CB -0.972 17.963 19.000 -0.107 0.000 0.822 416 A HN 0.481 nan 8.150 nan 0.000 0.444 417 K N -0.470 119.861 120.400 -0.116 0.000 2.074 417 K HA -0.144 4.177 4.320 0.002 0.000 0.209 417 K C 1.918 178.448 176.600 -0.117 0.000 1.048 417 K CA 1.582 57.810 56.287 -0.098 0.000 0.926 417 K CB -0.361 32.097 32.500 -0.068 0.000 0.713 417 K HN 0.519 nan 8.250 nan 0.000 0.444 418 L N 0.735 121.886 121.223 -0.120 0.000 1.989 418 L HA -0.241 4.100 4.340 0.002 0.000 0.211 418 L C 2.388 179.163 176.870 -0.158 0.000 1.071 418 L CA 1.280 56.055 54.840 -0.109 0.000 0.749 418 L CB -0.488 41.538 42.059 -0.054 0.000 0.890 418 L HN 0.239 nan 8.230 nan 0.000 0.431 419 L N -0.505 120.557 121.223 -0.269 0.000 2.131 419 L HA -0.204 4.137 4.340 0.002 0.000 0.210 419 L C 2.119 178.872 176.870 -0.195 0.000 1.092 419 L CA 0.947 55.619 54.840 -0.280 0.000 0.759 419 L CB -0.356 41.426 42.059 -0.461 0.000 0.903 419 L HN 0.316 nan 8.230 nan 0.000 0.435 420 L N -0.310 120.809 121.223 -0.174 0.000 2.675 420 L HA -0.024 4.317 4.340 0.002 0.000 0.239 420 L C 1.857 178.664 176.870 -0.105 0.000 1.151 420 L CA -0.100 54.662 54.840 -0.129 0.000 0.905 420 L CB -0.277 41.713 42.059 -0.114 0.000 1.057 420 L HN 0.178 nan 8.230 nan 0.000 0.435 421 R N -0.651 119.785 120.500 -0.107 0.000 2.308 421 R HA 0.187 4.527 4.340 0.002 0.000 0.202 421 R C 1.886 178.128 176.300 -0.096 0.000 0.898 421 R CA 0.305 56.348 56.100 -0.095 0.000 1.046 421 R CB -0.209 30.036 30.300 -0.091 0.000 1.026 421 R HN 0.325 nan 8.270 nan 0.000 0.512 422 L N 0.803 121.967 121.223 -0.098 0.000 2.141 422 L HA -0.074 4.267 4.340 0.002 0.000 0.209 422 L C -0.696 176.125 176.870 -0.082 0.000 1.094 422 L CA 1.328 56.114 54.840 -0.090 0.000 0.763 422 L CB -1.292 40.717 42.059 -0.084 0.000 0.908 422 L HN 0.061 nan 8.230 nan 0.000 0.437 423 P HA -0.119 nan 4.420 nan 0.000 0.216 423 P C 1.559 178.818 177.300 -0.069 0.000 1.153 423 P CA 1.539 64.599 63.100 -0.067 0.000 0.844 423 P CB 0.059 31.721 31.700 -0.063 0.000 0.787 424 A N -0.365 122.409 122.820 -0.075 0.000 1.902 424 A HA -0.173 4.148 4.320 0.002 0.000 0.217 424 A C 2.231 179.761 177.584 -0.091 0.000 1.181 424 A CA 1.275 53.265 52.037 -0.079 0.000 0.623 424 A CB -1.691 17.260 19.000 -0.083 0.000 0.818 424 A HN 0.116 nan 8.150 nan 0.000 0.443 425 L N -1.063 120.099 121.223 -0.102 0.000 2.079 425 L HA -0.215 4.126 4.340 0.002 0.000 0.210 425 L C 2.799 179.603 176.870 -0.110 0.000 1.081 425 L CA 2.064 56.832 54.840 -0.120 0.000 0.752 425 L CB -0.330 41.652 42.059 -0.128 0.000 0.896 425 L HN 0.461 nan 8.230 nan 0.000 0.433 426 R N 0.456 120.901 120.500 -0.091 0.000 2.070 426 R HA -0.161 4.180 4.340 0.002 0.000 0.233 426 R C 2.497 178.755 176.300 -0.070 0.000 1.137 426 R CA 2.356 58.408 56.100 -0.080 0.000 0.945 426 R CB -0.761 29.502 30.300 -0.062 0.000 0.845 426 R HN 0.510 nan 8.270 nan 0.000 0.430 427 S N -0.454 115.210 115.700 -0.060 0.000 2.406 427 S HA -0.040 4.431 4.470 0.002 0.000 0.228 427 S C 2.187 176.759 174.600 -0.047 0.000 1.020 427 S CA 1.113 59.286 58.200 -0.045 0.000 0.965 427 S CB -0.440 62.738 63.200 -0.037 0.000 0.798 427 S HN 0.347 nan 8.310 nan 0.000 0.488 428 I N 2.293 122.822 120.570 -0.068 0.000 2.252 428 I HA -0.045 4.125 4.170 0.002 0.000 0.245 428 I C 2.854 178.932 176.117 -0.065 0.000 1.102 428 I CA 1.099 62.353 61.300 -0.078 0.000 1.385 428 I CB -0.874 37.063 38.000 -0.105 0.000 1.064 428 I HN 0.475 nan 8.210 nan 0.000 0.414 429 G N 0.917 109.665 108.800 -0.086 0.000 2.422 429 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 429 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 429 G C 1.699 176.551 174.900 -0.080 0.000 1.146 429 G CA 0.495 45.530 45.100 -0.108 0.000 0.769 429 G HN 0.264 nan 8.290 nan 0.000 0.547 430 L N -0.151 121.038 121.223 -0.056 0.000 2.093 430 L HA -0.014 4.327 4.340 0.002 0.000 0.208 430 L C 2.928 179.810 176.870 0.020 0.000 1.085 430 L CA 0.869 55.691 54.840 -0.029 0.000 0.755 430 L CB -0.216 41.829 42.059 -0.024 0.000 0.904 430 L HN 0.042 nan 8.230 nan 0.000 0.435 431 K N -0.382 120.048 120.400 0.050 0.000 2.057 431 K HA -0.092 4.228 4.320 0.002 0.000 0.206 431 K C 2.158 178.888 176.600 0.216 0.000 1.050 431 K CA 1.221 57.605 56.287 0.162 0.000 0.935 431 K CB -0.933 31.638 32.500 0.117 0.000 0.715 431 K HN 0.333 nan 8.250 nan 0.000 0.439 432 C N 1.124 120.504 119.300 0.133 0.000 2.422 432 C HA -0.017 4.444 4.460 0.002 0.000 0.279 432 C C 2.811 177.944 174.990 0.239 0.000 1.305 432 C CA 0.266 59.428 59.018 0.240 0.000 1.757 432 C CB -0.929 26.950 27.740 0.231 0.000 1.962 432 C HN 0.374 nan 8.230 nan 0.000 0.499 433 L N 0.846 122.138 121.223 0.116 0.000 2.007 433 L HA -0.143 4.198 4.340 0.002 0.000 0.205 433 L C 2.884 179.797 176.870 0.072 0.000 1.073 433 L CA 2.099 56.989 54.840 0.083 0.000 0.744 433 L CB -0.682 41.382 42.059 0.008 0.000 0.898 433 L HN 0.476 nan 8.230 nan 0.000 0.435 434 E N -1.295 118.915 120.200 0.016 0.000 2.204 434 E HA -0.255 4.096 4.350 0.002 0.000 0.195 434 E C 1.430 177.905 176.600 -0.208 0.000 0.990 434 E CA 1.261 57.596 56.400 -0.108 0.000 0.821 434 E CB -0.090 29.501 29.700 -0.181 0.000 0.750 434 E HN 0.600 nan 8.360 nan 0.000 0.477 435 H N -0.102 119.027 119.070 0.099 0.000 2.652 435 H HA 0.198 4.755 4.556 0.002 0.000 0.274 435 H C 0.322 175.748 175.328 0.163 0.000 1.021 435 H CA 0.385 56.506 56.048 0.121 0.000 1.187 435 H CB 0.598 30.447 29.762 0.146 0.000 1.505 435 H HN 0.089 nan 8.280 nan 0.000 0.530 436 L N 1.117 122.496 121.223 0.259 0.000 3.739 436 L HA -0.274 4.067 4.340 0.002 0.000 0.442 436 L C 1.393 178.491 176.870 0.380 0.000 1.241 436 L CA -0.027 54.978 54.840 0.274 0.000 0.819 436 L CB -2.100 40.043 42.059 0.140 0.000 1.679 436 L HN 0.167 nan 8.230 nan 0.000 0.889 437 F N 0.864 120.985 119.950 0.286 0.000 2.037 437 F HA -0.350 4.178 4.527 0.002 0.000 0.296 437 F C 2.027 177.977 175.800 0.249 0.000 1.132 437 F CA 2.629 60.786 58.000 0.262 0.000 1.211 437 F CB -0.470 38.708 39.000 0.296 0.000 0.951 437 F HN 0.151 nan 8.300 nan 0.000 0.503 438 F N -0.602 119.298 119.950 -0.083 0.000 2.154 438 F HA -0.226 4.302 4.527 0.001 0.000 0.301 438 F C 2.330 178.054 175.800 -0.126 0.000 1.087 438 F CA 1.842 59.698 58.000 -0.240 0.000 1.274 438 F CB -1.367 37.601 39.000 -0.053 0.000 1.009 438 F HN 0.123 nan 8.300 nan 0.000 0.485 439 F N 1.289 121.292 119.950 0.088 0.000 2.051 439 F HA -0.194 4.335 4.527 0.002 0.000 0.296 439 F C 2.286 178.060 175.800 -0.044 0.000 1.122 439 F CA 1.762 59.777 58.000 0.026 0.000 1.201 439 F CB -0.620 38.411 39.000 0.051 0.000 0.978 439 F HN -0.191 nan 8.300 nan 0.000 0.472 440 K N 0.194 120.788 120.400 0.324 0.000 2.211 440 K HA -0.191 4.130 4.320 0.002 0.000 0.204 440 K C 2.188 178.769 176.600 -0.033 0.000 1.047 440 K CA 1.391 57.781 56.287 0.170 0.000 0.935 440 K CB -0.513 32.063 32.500 0.128 0.000 0.728 440 K HN 0.388 nan 8.250 nan 0.000 0.452 441 L N 0.885 121.987 121.223 -0.202 0.000 2.017 441 L HA -0.193 4.148 4.340 0.002 0.000 0.208 441 L C 2.258 179.004 176.870 -0.206 0.000 1.073 441 L CA 0.782 55.439 54.840 -0.305 0.000 0.745 441 L CB -0.312 41.403 42.059 -0.574 0.000 0.894 441 L HN 0.160 nan 8.230 nan 0.000 0.432 442 I N -0.219 120.221 120.570 -0.216 0.000 2.335 442 I HA -0.107 4.064 4.170 0.002 0.000 0.251 442 I C 1.302 177.329 176.117 -0.150 0.000 1.129 442 I CA 1.386 62.560 61.300 -0.210 0.000 1.402 442 I CB -1.844 35.955 38.000 -0.335 0.000 1.069 442 I HN 0.424 nan 8.210 nan 0.000 0.424 443 G N 1.534 110.275 108.800 -0.098 0.000 2.592 443 G HA2 -0.151 3.810 3.960 0.002 0.000 0.684 443 G HA3 -0.151 3.810 3.960 0.002 0.000 0.684 443 G C -0.161 174.753 174.900 0.024 0.000 1.291 443 G CA 0.064 45.145 45.100 -0.032 0.000 0.891 443 G HN 0.322 nan 8.290 nan 0.000 0.544 444 D N -2.264 118.166 120.400 0.050 0.000 2.433 444 D HA 0.159 4.800 4.640 0.002 0.000 0.211 444 D C 1.947 178.285 176.300 0.064 0.000 1.114 444 D CA 1.387 55.442 54.000 0.093 0.000 0.837 444 D CB 0.009 40.867 40.800 0.096 0.000 0.984 444 D HN 0.687 nan 8.370 nan 0.000 0.505 445 T N -1.318 113.254 114.554 0.031 0.000 2.821 445 T HA -0.033 4.318 4.350 0.002 0.000 0.267 445 T C -0.770 173.953 174.700 0.038 0.000 1.046 445 T CA 0.784 62.902 62.100 0.029 0.000 1.139 445 T CB -1.369 67.504 68.868 0.009 0.000 0.871 445 T HN 0.119 nan 8.240 nan 0.000 0.454 446 P HA 0.196 nan 4.420 nan 0.000 0.222 446 P C 1.427 178.767 177.300 0.068 0.000 1.153 446 P CA 0.465 63.572 63.100 0.013 0.000 0.798 446 P CB -0.194 31.467 31.700 -0.065 0.000 0.796 447 I N -0.061 120.559 120.570 0.084 0.000 2.202 447 I HA -0.203 3.967 4.170 0.002 0.000 0.242 447 I C 1.802 178.083 176.117 0.273 0.000 1.091 447 I CA 1.514 62.913 61.300 0.164 0.000 1.368 447 I CB -0.664 37.440 38.000 0.173 0.000 1.058 447 I HN -0.082 nan 8.210 nan 0.000 0.410 448 D N 0.404 120.903 120.400 0.166 0.000 2.144 448 D HA -0.142 4.499 4.640 0.002 0.000 0.199 448 D C 2.170 178.548 176.300 0.130 0.000 0.984 448 D CA 1.535 55.614 54.000 0.132 0.000 0.834 448 D CB -0.331 40.517 40.800 0.079 0.000 0.955 448 D HN 0.300 nan 8.370 nan 0.000 0.465 449 T N 0.898 115.533 114.554 0.135 0.000 2.708 449 T HA -0.142 4.209 4.350 0.002 0.000 0.266 449 T C 1.742 176.539 174.700 0.161 0.000 1.037 449 T CA 1.012 63.181 62.100 0.115 0.000 1.146 449 T CB -0.388 68.534 68.868 0.091 0.000 0.865 449 T HN 0.241 nan 8.240 nan 0.000 0.435 450 F N 1.554 121.513 119.950 0.015 0.000 2.259 450 F HA 0.172 4.700 4.527 0.002 0.000 0.298 450 F C 1.777 177.588 175.800 0.018 0.000 1.088 450 F CA 0.672 58.682 58.000 0.016 0.000 1.358 450 F CB -0.870 38.143 39.000 0.022 0.000 1.040 450 F HN 0.052 nan 8.300 nan 0.000 0.505 451 L N -0.277 120.886 121.223 -0.100 0.000 2.056 451 L HA -0.197 4.144 4.340 0.002 0.000 0.207 451 L C 2.600 179.356 176.870 -0.191 0.000 1.078 451 L CA 1.662 56.312 54.840 -0.316 0.000 0.749 451 L CB -0.577 41.481 42.059 -0.001 0.000 0.901 451 L HN 0.308 nan 8.230 nan 0.000 0.433 452 M N 0.026 119.588 119.600 -0.063 0.000 2.149 452 M HA -0.263 4.218 4.480 0.002 0.000 0.261 452 M C 2.095 178.354 176.300 -0.068 0.000 1.064 452 M CA 1.781 57.054 55.300 -0.044 0.000 1.102 452 M CB -0.314 32.285 32.600 -0.003 0.000 1.369 452 M HN 0.148 nan 8.290 nan 0.000 0.408 453 E N -0.677 119.476 120.200 -0.078 0.000 2.110 453 E HA -0.213 4.138 4.350 0.002 0.000 0.193 453 E C 1.892 178.421 176.600 -0.118 0.000 0.988 453 E CA 1.486 57.842 56.400 -0.074 0.000 0.804 453 E CB -0.080 29.596 29.700 -0.041 0.000 0.745 453 E HN 0.581 nan 8.360 nan 0.000 0.458 454 M N 0.063 119.534 119.600 -0.214 0.000 2.156 454 M HA -0.121 4.360 4.480 0.002 0.000 0.264 454 M C 2.268 178.491 176.300 -0.130 0.000 1.067 454 M CA 1.062 56.236 55.300 -0.209 0.000 1.131 454 M CB -0.071 32.328 32.600 -0.335 0.000 1.368 454 M HN 0.180 nan 8.290 nan 0.000 0.416 455 L N -0.263 120.891 121.223 -0.116 0.000 2.201 455 L HA -0.147 4.194 4.340 0.002 0.000 0.212 455 L C 1.529 178.367 176.870 -0.052 0.000 1.105 455 L CA 1.029 55.825 54.840 -0.073 0.000 0.775 455 L CB -0.326 41.698 42.059 -0.058 0.000 0.913 455 L HN 0.315 nan 8.230 nan 0.000 0.440 456 E N 0.218 120.387 120.200 -0.051 0.000 2.437 456 E HA 0.174 4.525 4.350 0.002 0.000 0.189 456 E C 0.610 177.190 176.600 -0.034 0.000 1.054 456 E CA -0.322 56.057 56.400 -0.035 0.000 0.874 456 E CB 0.303 29.986 29.700 -0.028 0.000 1.011 456 E HN 0.356 nan 8.360 nan 0.000 0.474 457 A N 3.226 126.019 122.820 -0.044 0.000 2.445 457 A HA 0.176 4.497 4.320 0.002 0.000 0.242 457 A C -2.009 175.558 177.584 -0.029 0.000 1.075 457 A CA -1.175 50.839 52.037 -0.039 0.000 0.777 457 A CB -0.234 18.737 19.000 -0.048 0.000 1.013 457 A HN -0.023 nan 8.150 nan 0.000 0.493 458 P HA 0.193 nan 4.420 nan 0.000 0.258 458 P C 0.633 177.922 177.300 -0.019 0.000 1.187 458 P CA 1.337 64.426 63.100 -0.018 0.000 0.767 458 P CB -0.671 31.020 31.700 -0.014 0.000 0.770 459 H N 0.000 119.059 119.070 -0.018 0.000 2.539 459 H HA 0.000 4.557 4.556 0.002 0.000 0.296 459 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 459 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 459 H HN 0.000 nan 8.280 nan 0.000 0.496