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 3fal_1_D DATA FIRST_RESID 202 DATA SEQUENCE PQLSPEQLGM IEKLVAAQQQ CNRRSFSDRL RVTPWPIAPD PQSREARQQR DATA SEQUENCE FAHFTELAIV SVQEIVDFAK QLPGFLQLSR EDQIALLKTS AIEVMLLETS DATA SEQUENCE RRYNPGSESI TFLKDFSYNR EDFAKAGLQV EFINPIFEFS RAMNELQLND DATA SEQUENCE AEFALLIAIS IFSADRPNVQ DQLQVERLQH TYVEALHAYV SINHPHDPLM DATA SEQUENCE FPRMLMKLVS LRTLSSVHSE QVFALRLQDK KLPPLLSEIW DV 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 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P C 0.000 177.279 177.300 -0.035 0.000 1.155 202 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 202 P CB 0.000 31.687 31.700 -0.021 0.000 0.726 203 Q N -0.176 119.606 119.800 -0.030 0.000 2.687 203 Q HA 0.598 4.938 4.340 0.000 0.000 0.305 203 Q C -0.407 175.579 176.000 -0.024 0.000 1.006 203 Q CA -0.990 54.791 55.803 -0.037 0.000 0.763 203 Q CB 2.104 30.820 28.738 -0.037 0.000 1.506 203 Q HN 0.535 nan 8.270 nan 0.000 0.459 204 L N 1.706 122.918 121.223 -0.020 0.000 2.455 204 L HA 0.108 4.448 4.340 0.000 0.000 0.272 204 L C 0.613 177.485 176.870 0.004 0.000 1.174 204 L CA 0.037 54.879 54.840 0.004 0.000 0.869 204 L CB 0.445 42.523 42.059 0.032 0.000 1.130 204 L HN 0.610 nan 8.230 nan 0.000 0.474 205 S N 2.989 118.691 115.700 0.003 0.000 2.584 205 S HA 0.243 4.713 4.470 0.000 0.000 0.270 205 S C -1.772 172.832 174.600 0.006 0.000 1.346 205 S CA -1.073 57.127 58.200 0.000 0.000 1.018 205 S CB 0.810 64.007 63.200 -0.005 0.000 0.899 205 S HN 0.425 nan 8.310 nan 0.000 0.542 206 P HA -0.125 nan 4.420 nan 0.000 0.215 206 P C 1.512 178.816 177.300 0.008 0.000 1.157 206 P CA 1.447 64.552 63.100 0.008 0.000 0.874 206 P CB -0.021 31.681 31.700 0.005 0.000 0.790 207 E N 0.094 120.293 120.200 -0.001 0.000 2.086 207 E HA -0.262 4.088 4.350 0.000 0.000 0.200 207 E C 2.080 178.673 176.600 -0.011 0.000 1.012 207 E CA 1.781 58.175 56.400 -0.009 0.000 0.812 207 E CB -0.673 29.014 29.700 -0.021 0.000 0.743 207 E HN 0.287 nan 8.360 nan 0.000 0.453 208 Q N -0.391 119.405 119.800 -0.007 0.000 2.049 208 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 208 Q C 2.487 178.508 176.000 0.035 0.000 0.971 208 Q CA 1.373 57.176 55.803 0.001 0.000 0.833 208 Q CB -0.147 28.597 28.738 0.009 0.000 0.896 208 Q HN 0.326 nan 8.270 nan 0.000 0.434 209 L N 0.063 121.312 121.223 0.044 0.000 2.043 209 L HA -0.195 4.145 4.340 0.000 0.000 0.212 209 L C 2.396 179.297 176.870 0.052 0.000 1.075 209 L CA 1.346 56.223 54.840 0.062 0.000 0.752 209 L CB -0.828 41.262 42.059 0.051 0.000 0.891 209 L HN 0.369 nan 8.230 nan 0.000 0.432 210 G N -0.806 108.015 108.800 0.035 0.000 2.404 210 G HA2 -0.286 3.675 3.960 0.000 0.000 0.215 210 G HA3 -0.286 3.675 3.960 0.000 0.000 0.215 210 G C 1.599 176.522 174.900 0.038 0.000 1.174 210 G CA 0.647 45.766 45.100 0.032 0.000 0.780 210 G HN 0.192 nan 8.290 nan 0.000 0.537 211 M N 0.414 120.033 119.600 0.031 0.000 2.117 211 M HA -0.002 4.478 4.480 0.000 0.000 0.262 211 M C 2.476 178.828 176.300 0.086 0.000 1.065 211 M CA 1.394 56.721 55.300 0.045 0.000 1.114 211 M CB -0.432 32.166 32.600 -0.005 0.000 1.361 211 M HN 0.274 nan 8.290 nan 0.000 0.408 212 I N 0.295 120.910 120.570 0.076 0.000 2.252 212 I HA -0.268 3.902 4.170 0.000 0.000 0.245 212 I C 2.333 178.496 176.117 0.078 0.000 1.102 212 I CA 1.422 62.767 61.300 0.076 0.000 1.385 212 I CB -0.502 37.525 38.000 0.044 0.000 1.064 212 I HN 0.317 nan 8.210 nan 0.000 0.414 213 E N 1.828 122.071 120.200 0.072 0.000 2.058 213 E HA -0.284 4.066 4.350 0.000 0.000 0.194 213 E C 2.118 178.758 176.600 0.068 0.000 0.997 213 E CA 1.707 58.147 56.400 0.068 0.000 0.801 213 E CB -0.183 29.551 29.700 0.056 0.000 0.746 213 E HN 0.221 nan 8.360 nan 0.000 0.450 214 K N -0.028 120.410 120.400 0.063 0.000 2.032 214 K HA -0.149 4.171 4.320 0.000 0.000 0.209 214 K C 2.251 178.895 176.600 0.073 0.000 1.048 214 K CA 1.612 57.932 56.287 0.055 0.000 0.927 214 K CB -0.281 32.245 32.500 0.042 0.000 0.712 214 K HN 0.234 nan 8.250 nan 0.000 0.441 215 L N 0.540 121.828 121.223 0.110 0.000 2.012 215 L HA -0.209 4.131 4.340 0.000 0.000 0.210 215 L C 2.475 179.492 176.870 0.245 0.000 1.073 215 L CA 1.125 56.078 54.840 0.189 0.000 0.748 215 L CB -0.543 41.657 42.059 0.234 0.000 0.891 215 L HN 0.061 nan 8.230 nan 0.000 0.431 216 V N 0.132 120.139 119.914 0.156 0.000 2.332 216 V HA -0.307 3.813 4.120 0.000 0.000 0.248 216 V C 2.722 178.887 176.094 0.119 0.000 1.055 216 V CA 1.902 64.278 62.300 0.126 0.000 1.038 216 V CB -0.816 31.061 31.823 0.090 0.000 0.651 216 V HN 0.496 nan 8.190 nan 0.000 0.450 217 A N -0.202 122.680 122.820 0.103 0.000 1.897 217 A HA -0.028 4.292 4.320 0.000 0.000 0.215 217 A C 2.434 180.078 177.584 0.100 0.000 1.181 217 A CA 1.777 53.864 52.037 0.082 0.000 0.620 217 A CB -0.785 18.250 19.000 0.059 0.000 0.821 217 A HN 0.559 nan 8.150 nan 0.000 0.443 218 A N -0.757 122.136 122.820 0.122 0.000 1.940 218 A HA -0.240 4.081 4.320 0.000 0.000 0.219 218 A C 2.154 179.907 177.584 0.281 0.000 1.176 218 A CA 1.738 53.863 52.037 0.147 0.000 0.631 218 A CB -0.519 18.491 19.000 0.017 0.000 0.814 218 A HN 0.649 nan 8.150 nan 0.000 0.446 219 Q N -0.850 119.137 119.800 0.311 0.000 2.049 219 Q HA -0.186 4.154 4.340 0.000 0.000 0.198 219 Q C 2.374 178.422 176.000 0.080 0.000 0.971 219 Q CA 1.545 57.441 55.803 0.157 0.000 0.833 219 Q CB -0.221 28.523 28.738 0.011 0.000 0.896 219 Q HN 0.805 nan 8.270 nan 0.000 0.434 220 Q N 0.370 120.216 119.800 0.078 0.000 2.084 220 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 220 Q C 2.066 178.103 176.000 0.061 0.000 0.978 220 Q CA 1.179 57.016 55.803 0.058 0.000 0.844 220 Q CB -0.091 28.677 28.738 0.050 0.000 0.898 220 Q HN 0.443 nan 8.270 nan 0.000 0.426 221 Q N -0.112 119.728 119.800 0.068 0.000 2.079 221 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 221 Q C 2.370 178.409 176.000 0.064 0.000 0.974 221 Q CA 1.234 57.071 55.803 0.057 0.000 0.840 221 Q CB -0.131 28.637 28.738 0.049 0.000 0.898 221 Q HN 0.414 nan 8.270 nan 0.000 0.430 222 C N 1.047 120.397 119.300 0.083 0.000 2.413 222 C HA -0.116 4.344 4.460 0.000 0.000 0.277 222 C C 2.385 177.413 174.990 0.062 0.000 1.265 222 C CA 0.495 59.558 59.018 0.075 0.000 1.752 222 C CB -1.251 26.552 27.740 0.106 0.000 1.998 222 C HN 0.544 nan 8.230 nan 0.000 0.489 223 N N 0.270 119.010 118.700 0.065 0.000 2.166 223 N HA -0.103 4.637 4.740 0.000 0.000 0.186 223 N C 1.927 177.532 175.510 0.159 0.000 1.019 223 N CA 1.128 54.229 53.050 0.084 0.000 0.856 223 N CB -0.069 38.467 38.487 0.081 0.000 0.993 223 N HN 0.622 nan 8.380 nan 0.000 0.426 224 R N 0.271 120.849 120.500 0.131 0.000 2.112 224 R HA 0.122 4.463 4.340 0.000 0.000 0.216 224 R C 2.057 178.432 176.300 0.126 0.000 1.080 224 R CA 0.243 56.427 56.100 0.140 0.000 0.996 224 R CB -0.098 30.220 30.300 0.031 0.000 0.902 224 R HN 0.092 nan 8.270 nan 0.000 0.449 225 R N 0.237 120.785 120.500 0.081 0.000 2.200 225 R HA -0.023 4.317 4.340 0.000 0.000 0.234 225 R C 1.619 177.959 176.300 0.067 0.000 1.127 225 R CA 1.256 57.392 56.100 0.060 0.000 0.989 225 R CB 0.015 30.340 30.300 0.042 0.000 0.869 225 R HN 0.028 nan 8.270 nan 0.000 0.459 226 S N -0.868 114.881 115.700 0.082 0.000 2.511 226 S HA 0.096 4.566 4.470 0.000 0.000 0.214 226 S C 0.873 175.516 174.600 0.071 0.000 0.997 226 S CA -0.330 57.901 58.200 0.050 0.000 0.908 226 S CB 0.083 63.289 63.200 0.010 0.000 0.803 226 S HN 0.195 nan 8.310 nan 0.000 0.504 227 F N 2.705 122.647 119.950 -0.013 0.000 2.259 227 F HA 0.044 4.571 4.527 0.000 0.000 0.298 227 F C 2.149 177.940 175.800 -0.016 0.000 1.088 227 F CA 0.760 58.749 58.000 -0.018 0.000 1.358 227 F CB -0.360 38.627 39.000 -0.022 0.000 1.040 227 F HN 0.049 nan 8.300 nan 0.000 0.505 228 S N -0.079 115.774 115.700 0.255 0.000 2.559 228 S HA -0.131 4.339 4.470 0.000 0.000 0.250 228 S C -0.098 174.561 174.600 0.099 0.000 0.977 228 S CA 1.191 59.485 58.200 0.157 0.000 0.958 228 S CB -0.867 62.386 63.200 0.089 0.000 0.751 228 S HN 0.561 nan 8.310 nan 0.000 0.534 229 D N -0.245 120.195 120.400 0.067 0.000 2.846 229 D HA 0.098 4.739 4.640 0.000 0.000 0.279 229 D C 0.556 176.847 176.300 -0.014 0.000 1.222 229 D CA -0.486 53.531 54.000 0.027 0.000 0.769 229 D CB -0.070 40.740 40.800 0.016 0.000 1.299 229 D HN 0.356 nan 8.370 nan 0.000 0.537 230 R N -0.199 120.277 120.500 -0.039 0.000 2.064 230 R HA 0.223 4.563 4.340 0.000 0.000 0.221 230 R C 1.430 177.759 176.300 0.048 0.000 1.136 230 R CA 0.016 56.062 56.100 -0.091 0.000 0.980 230 R CB -0.286 29.823 30.300 -0.319 0.000 0.876 230 R HN 0.132 nan 8.270 nan 0.000 0.437 231 L N 0.854 122.116 121.223 0.065 0.000 2.492 231 L HA 0.178 4.518 4.340 0.000 0.000 0.223 231 L C 1.660 178.586 176.870 0.093 0.000 1.132 231 L CA -0.006 54.911 54.840 0.129 0.000 0.850 231 L CB -0.012 42.117 42.059 0.116 0.000 0.966 231 L HN 0.107 nan 8.230 nan 0.000 0.454 232 R N -0.003 120.531 120.500 0.057 0.000 2.377 232 R HA 0.047 4.387 4.340 0.000 0.000 0.207 232 R C 0.125 176.442 176.300 0.029 0.000 1.075 232 R CA 0.232 56.355 56.100 0.039 0.000 1.035 232 R CB -0.994 29.321 30.300 0.024 0.000 0.857 232 R HN 0.091 nan 8.270 nan 0.000 0.475 233 V N 1.784 121.721 119.914 0.039 0.000 2.509 233 V HA 0.072 4.192 4.120 0.000 0.000 0.284 233 V C 0.434 176.562 176.094 0.056 0.000 1.047 233 V CA -0.417 61.886 62.300 0.005 0.000 0.952 233 V CB 1.743 33.527 31.823 -0.065 0.000 0.988 233 V HN 0.156 nan 8.190 nan 0.000 0.469 234 T N 8.791 123.370 114.554 0.041 0.000 2.867 234 T HA 0.021 4.371 4.350 0.000 0.000 0.290 234 T C -2.073 172.753 174.700 0.210 0.000 1.025 234 T CA -0.050 62.100 62.100 0.083 0.000 1.146 234 T CB 0.129 69.026 68.868 0.049 0.000 1.024 234 T HN 0.569 nan 8.240 nan 0.000 0.519 235 P HA 0.057 nan 4.420 nan 0.000 0.274 235 P C -0.269 177.100 177.300 0.115 0.000 1.246 235 P CA -0.807 62.413 63.100 0.199 0.000 0.795 235 P CB 0.742 32.508 31.700 0.110 0.000 1.006 236 W N 2.770 123.923 121.300 -0.244 0.000 2.356 236 W HA 0.174 4.834 4.660 0.000 0.000 0.311 236 W C -2.259 174.129 176.519 -0.218 0.000 1.328 236 W CA -1.645 55.449 57.345 -0.419 0.000 1.251 236 W CB 0.119 29.244 29.460 -0.559 0.000 1.280 236 W HN 0.331 nan 8.180 nan 0.000 0.524 237 P HA -0.035 nan 4.420 nan 0.000 0.269 237 P C 0.255 177.412 177.300 -0.238 0.000 1.211 237 P CA 0.632 63.509 63.100 -0.372 0.000 0.781 237 P CB 0.751 32.164 31.700 -0.478 0.000 0.877 238 I N -0.465 120.031 120.570 -0.123 0.000 3.966 238 I HA 0.198 4.369 4.170 0.000 0.000 0.324 238 I C 0.436 176.517 176.117 -0.059 0.000 1.517 238 I CA -0.345 60.923 61.300 -0.053 0.000 1.117 238 I CB 0.250 38.243 38.000 -0.011 0.000 1.190 238 I HN 0.254 nan 8.210 nan 0.000 0.466 239 A N 2.508 125.271 122.820 -0.094 0.000 2.491 239 A HA 0.363 4.683 4.320 0.000 0.000 0.261 239 A C -1.804 175.743 177.584 -0.061 0.000 1.101 239 A CA -0.570 51.421 52.037 -0.076 0.000 0.772 239 A CB -0.508 18.436 19.000 -0.094 0.000 1.043 239 A HN 0.101 nan 8.150 nan 0.000 0.501 240 P HA 0.217 nan 4.420 nan 0.000 0.228 240 P C -0.993 176.291 177.300 -0.026 0.000 1.764 240 P CA 0.307 63.391 63.100 -0.026 0.000 0.929 240 P CB 0.095 31.785 31.700 -0.017 0.000 1.675 241 D N 0.337 120.715 120.400 -0.036 0.000 2.440 241 D HA 0.217 4.857 4.640 0.000 0.000 0.252 241 D C -1.722 174.558 176.300 -0.033 0.000 1.180 241 D CA -2.298 51.683 54.000 -0.031 0.000 0.894 241 D CB 1.520 42.300 40.800 -0.033 0.000 1.111 241 D HN -0.140 nan 8.370 nan 0.000 0.544 242 P HA -0.131 nan 4.420 nan 0.000 0.217 242 P C 0.907 178.195 177.300 -0.020 0.000 1.148 242 P CA 0.934 64.024 63.100 -0.016 0.000 0.828 242 P CB 0.389 32.086 31.700 -0.005 0.000 0.783 243 Q N -1.018 118.770 119.800 -0.021 0.000 2.403 243 Q HA 0.100 4.440 4.340 0.000 0.000 0.203 243 Q C 0.543 176.525 176.000 -0.029 0.000 0.932 243 Q CA 0.226 56.017 55.803 -0.022 0.000 0.945 243 Q CB -0.322 28.405 28.738 -0.017 0.000 1.045 243 Q HN 0.132 nan 8.270 nan 0.000 0.511 244 S N 1.131 116.808 115.700 -0.038 0.000 2.430 244 S HA 0.111 4.581 4.470 0.000 0.000 0.282 244 S C 1.103 175.672 174.600 -0.052 0.000 1.186 244 S CA -0.362 57.810 58.200 -0.046 0.000 1.060 244 S CB 0.367 63.532 63.200 -0.057 0.000 0.966 244 S HN 0.180 nan 8.310 nan 0.000 0.501 245 R N 3.271 123.744 120.500 -0.045 0.000 2.285 245 R HA -0.055 4.285 4.340 0.000 0.000 0.213 245 R C 0.933 177.201 176.300 -0.052 0.000 1.068 245 R CA 1.163 57.235 56.100 -0.047 0.000 1.004 245 R CB 0.002 30.277 30.300 -0.041 0.000 0.873 245 R HN 0.661 nan 8.270 nan 0.000 0.467 246 E N 0.514 120.680 120.200 -0.057 0.000 2.201 246 E HA 0.094 4.444 4.350 0.000 0.000 0.193 246 E C 1.869 178.415 176.600 -0.089 0.000 0.957 246 E CA 0.687 57.051 56.400 -0.060 0.000 0.858 246 E CB -0.076 29.594 29.700 -0.050 0.000 0.816 246 E HN 0.216 nan 8.360 nan 0.000 0.475 247 A N 1.467 124.220 122.820 -0.111 0.000 1.972 247 A HA -0.210 4.110 4.320 0.000 0.000 0.219 247 A C 2.129 179.588 177.584 -0.208 0.000 1.169 247 A CA 1.728 53.659 52.037 -0.177 0.000 0.635 247 A CB -0.429 18.467 19.000 -0.174 0.000 0.810 247 A HN 0.105 nan 8.150 nan 0.000 0.446 248 R N -0.893 119.527 120.500 -0.133 0.000 2.090 248 R HA -0.163 4.177 4.340 0.000 0.000 0.228 248 R C 2.310 178.581 176.300 -0.048 0.000 1.110 248 R CA 1.696 57.737 56.100 -0.098 0.000 0.973 248 R CB -0.216 30.050 30.300 -0.056 0.000 0.869 248 R HN 0.506 nan 8.270 nan 0.000 0.440 249 Q N 0.711 120.491 119.800 -0.034 0.000 2.224 249 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 249 Q C 1.762 177.792 176.000 0.050 0.000 0.970 249 Q CA 1.678 57.504 55.803 0.038 0.000 0.865 249 Q CB -0.070 28.678 28.738 0.016 0.000 0.922 249 Q HN 0.453 nan 8.270 nan 0.000 0.445 250 Q N -0.688 119.075 119.800 -0.063 0.000 2.245 250 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 250 Q C 1.829 177.709 176.000 -0.199 0.000 0.955 250 Q CA 0.600 56.338 55.803 -0.108 0.000 0.870 250 Q CB 0.169 28.814 28.738 -0.155 0.000 0.945 250 Q HN 0.355 nan 8.270 nan 0.000 0.461 251 R N -0.671 119.632 120.500 -0.329 0.000 2.090 251 R HA -0.080 4.260 4.340 0.000 0.000 0.228 251 R C 2.061 178.260 176.300 -0.169 0.000 1.110 251 R CA 1.216 56.984 56.100 -0.554 0.000 0.973 251 R CB -0.238 29.568 30.300 -0.824 0.000 0.869 251 R HN 0.262 nan 8.270 nan 0.000 0.440 252 F N 1.352 121.267 119.950 -0.059 0.000 2.171 252 F HA -0.154 4.373 4.527 0.000 0.000 0.300 252 F C 2.213 178.085 175.800 0.119 0.000 1.090 252 F CA 1.346 59.422 58.000 0.127 0.000 1.293 252 F CB -0.101 38.959 39.000 0.100 0.000 1.013 252 F HN -0.020 nan 8.300 nan 0.000 0.486 253 A N -0.366 122.449 122.820 -0.008 0.000 1.902 253 A HA -0.269 4.051 4.320 0.000 0.000 0.217 253 A C 1.966 179.505 177.584 -0.076 0.000 1.181 253 A CA 1.950 53.935 52.037 -0.087 0.000 0.623 253 A CB -1.477 17.525 19.000 0.004 0.000 0.818 253 A HN 0.680 nan 8.150 nan 0.000 0.443 254 H N -1.316 117.665 119.070 -0.148 0.000 2.265 254 H HA -0.216 4.340 4.556 0.000 0.000 0.293 254 H C 1.667 176.945 175.328 -0.083 0.000 1.089 254 H CA 2.677 58.648 56.048 -0.127 0.000 1.244 254 H CB -0.346 29.329 29.762 -0.146 0.000 1.355 254 H HN 0.414 nan 8.280 nan 0.000 0.485 255 F N 0.441 120.453 119.950 0.103 0.000 2.134 255 F HA -0.163 4.364 4.527 0.000 0.000 0.299 255 F C 2.973 178.685 175.800 -0.146 0.000 1.097 255 F CA 1.681 59.675 58.000 -0.010 0.000 1.264 255 F CB -1.328 37.742 39.000 0.118 0.000 1.001 255 F HN 0.419 nan 8.300 nan 0.000 0.479 256 T N -2.623 111.877 114.554 -0.090 0.000 2.915 256 T HA -0.147 4.204 4.350 0.000 0.000 0.269 256 T C 1.733 176.377 174.700 -0.094 0.000 1.071 256 T CA 1.379 63.388 62.100 -0.152 0.000 1.132 256 T CB -0.422 68.240 68.868 -0.344 0.000 0.878 256 T HN 0.329 nan 8.240 nan 0.000 0.479 257 E N 1.023 121.157 120.200 -0.111 0.000 2.028 257 E HA 0.042 4.392 4.350 0.000 0.000 0.190 257 E C 2.207 178.737 176.600 -0.117 0.000 0.984 257 E CA 0.986 57.320 56.400 -0.110 0.000 0.800 257 E CB -0.275 29.354 29.700 -0.119 0.000 0.758 257 E HN 0.469 nan 8.360 nan 0.000 0.448 258 L N 0.529 121.659 121.223 -0.154 0.000 2.131 258 L HA -0.167 4.173 4.340 0.000 0.000 0.210 258 L C 2.534 179.316 176.870 -0.147 0.000 1.092 258 L CA 0.845 55.586 54.840 -0.165 0.000 0.759 258 L CB -0.487 41.444 42.059 -0.214 0.000 0.903 258 L HN 0.150 nan 8.230 nan 0.000 0.435 259 A N 0.382 123.150 122.820 -0.087 0.000 1.930 259 A HA -0.135 4.185 4.320 0.000 0.000 0.217 259 A C 2.202 179.752 177.584 -0.057 0.000 1.175 259 A CA 1.336 53.356 52.037 -0.028 0.000 0.627 259 A CB -0.535 18.537 19.000 0.120 0.000 0.815 259 A HN 0.340 nan 8.150 nan 0.000 0.443 260 I N -0.503 120.020 120.570 -0.078 0.000 2.315 260 I HA -0.178 3.992 4.170 0.000 0.000 0.248 260 I C 2.211 178.272 176.117 -0.094 0.000 1.117 260 I CA 0.774 62.013 61.300 -0.101 0.000 1.404 260 I CB -0.108 37.838 38.000 -0.091 0.000 1.071 260 I HN 0.135 nan 8.210 nan 0.000 0.419 261 V N -0.297 119.563 119.914 -0.091 0.000 2.515 261 V HA -0.243 3.877 4.120 0.000 0.000 0.250 261 V C 2.458 178.499 176.094 -0.088 0.000 1.058 261 V CA 1.930 64.180 62.300 -0.084 0.000 1.064 261 V CB -0.425 31.346 31.823 -0.087 0.000 0.675 261 V HN 0.366 nan 8.190 nan 0.000 0.461 262 S N -0.303 115.334 115.700 -0.106 0.000 2.387 262 S HA -0.124 4.346 4.470 0.000 0.000 0.226 262 S C 2.023 176.572 174.600 -0.086 0.000 1.026 262 S CA 1.285 59.423 58.200 -0.104 0.000 0.972 262 S CB -0.017 63.109 63.200 -0.123 0.000 0.814 262 S HN 0.391 nan 8.310 nan 0.000 0.477 263 V N 2.024 121.881 119.914 -0.095 0.000 2.295 263 V HA -0.233 3.887 4.120 0.000 0.000 0.246 263 V C 2.596 178.635 176.094 -0.090 0.000 1.049 263 V CA 2.180 64.413 62.300 -0.112 0.000 1.024 263 V CB -0.830 30.884 31.823 -0.182 0.000 0.648 263 V HN 0.451 nan 8.190 nan 0.000 0.447 264 Q N 0.746 120.498 119.800 -0.080 0.000 2.112 264 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 264 Q C 2.162 178.137 176.000 -0.042 0.000 0.987 264 Q CA 2.553 58.322 55.803 -0.057 0.000 0.858 264 Q CB -0.470 28.239 28.738 -0.049 0.000 0.905 264 Q HN 0.722 nan 8.270 nan 0.000 0.420 265 E N -0.573 119.602 120.200 -0.042 0.000 2.110 265 E HA -0.161 4.189 4.350 0.000 0.000 0.193 265 E C 1.875 178.470 176.600 -0.009 0.000 0.988 265 E CA 1.276 57.662 56.400 -0.022 0.000 0.804 265 E CB -0.146 29.532 29.700 -0.037 0.000 0.745 265 E HN 0.570 nan 8.360 nan 0.000 0.458 266 I N 0.160 120.705 120.570 -0.042 0.000 2.315 266 I HA -0.219 3.951 4.170 0.000 0.000 0.248 266 I C 2.246 178.342 176.117 -0.036 0.000 1.117 266 I CA 0.444 61.721 61.300 -0.038 0.000 1.404 266 I CB 0.002 37.960 38.000 -0.070 0.000 1.071 266 I HN 0.044 nan 8.210 nan 0.000 0.419 267 V N 0.686 120.562 119.914 -0.063 0.000 2.358 267 V HA -0.276 3.844 4.120 0.000 0.000 0.246 267 V C 2.040 178.081 176.094 -0.089 0.000 1.047 267 V CA 1.888 64.133 62.300 -0.092 0.000 1.035 267 V CB -0.639 31.150 31.823 -0.058 0.000 0.658 267 V HN 0.388 nan 8.190 nan 0.000 0.452 268 D N -0.444 119.936 120.400 -0.034 0.000 2.117 268 D HA -0.188 4.452 4.640 0.000 0.000 0.197 268 D C 1.869 178.159 176.300 -0.017 0.000 0.987 268 D CA 1.368 55.358 54.000 -0.017 0.000 0.829 268 D CB -0.276 40.532 40.800 0.013 0.000 0.961 268 D HN 0.493 nan 8.370 nan 0.000 0.460 269 F N 1.344 121.210 119.950 -0.140 0.000 2.206 269 F HA -0.012 4.515 4.527 0.000 0.000 0.298 269 F C 2.162 177.816 175.800 -0.243 0.000 1.090 269 F CA 1.181 59.090 58.000 -0.151 0.000 1.323 269 F CB -0.036 38.883 39.000 -0.136 0.000 1.028 269 F HN -0.080 nan 8.300 nan 0.000 0.492 270 A N 0.656 123.286 122.820 -0.316 0.000 1.877 270 A HA -0.199 4.121 4.320 0.000 0.000 0.216 270 A C 2.230 179.366 177.584 -0.747 0.000 1.186 270 A CA 1.777 53.354 52.037 -0.767 0.000 0.620 270 A CB -0.715 17.598 19.000 -1.146 0.000 0.822 270 A HN 0.429 nan 8.150 nan 0.000 0.443 271 K N -0.272 119.867 120.400 -0.436 0.000 2.160 271 K HA -0.182 4.139 4.320 0.000 0.000 0.206 271 K C 1.895 178.422 176.600 -0.122 0.000 1.047 271 K CA 1.470 57.665 56.287 -0.154 0.000 0.930 271 K CB -0.159 32.304 32.500 -0.061 0.000 0.720 271 K HN 0.540 nan 8.250 nan 0.000 0.450 272 Q N 0.440 120.102 119.800 -0.231 0.000 2.488 272 Q HA 0.013 4.353 4.340 0.000 0.000 0.211 272 Q C 0.377 176.262 176.000 -0.191 0.000 0.967 272 Q CA 0.506 56.186 55.803 -0.205 0.000 0.926 272 Q CB -0.016 28.562 28.738 -0.267 0.000 0.992 272 Q HN 0.367 nan 8.270 nan 0.000 0.506 273 L N 3.330 124.431 121.223 -0.203 0.000 2.361 273 L HA 0.189 4.529 4.340 0.000 0.000 0.278 273 L C -2.103 174.903 176.870 0.226 0.000 1.113 273 L CA -1.896 52.952 54.840 0.014 0.000 0.849 273 L CB 0.216 42.295 42.059 0.034 0.000 1.155 273 L HN -0.198 nan 8.230 nan 0.000 0.452 274 P HA 0.054 nan 4.420 nan 0.000 0.262 274 P C 0.833 178.260 177.300 0.212 0.000 1.199 274 P CA 0.684 63.887 63.100 0.172 0.000 0.763 274 P CB 0.894 32.660 31.700 0.111 0.000 0.790 275 G N 2.849 111.754 108.800 0.174 0.000 2.313 275 G HA2 -0.360 3.600 3.960 0.000 0.000 0.215 275 G HA3 -0.360 3.600 3.960 0.000 0.000 0.215 275 G C 0.904 175.941 174.900 0.229 0.000 1.023 275 G CA 0.110 45.289 45.100 0.131 0.000 0.626 275 G HN 0.472 nan 8.290 nan 0.000 0.503 276 F N 1.493 121.608 119.950 0.275 0.000 2.095 276 F HA 0.191 4.718 4.527 0.000 0.000 0.298 276 F C 2.479 178.357 175.800 0.130 0.000 1.104 276 F CA 2.321 60.486 58.000 0.275 0.000 1.232 276 F CB -0.133 38.984 39.000 0.195 0.000 0.987 276 F HN 0.203 nan 8.300 nan 0.000 0.475 277 L N -0.485 120.913 121.223 0.292 0.000 2.395 277 L HA -0.125 4.215 4.340 0.000 0.000 0.218 277 L C 1.647 178.552 176.870 0.058 0.000 1.130 277 L CA 0.541 55.483 54.840 0.169 0.000 0.826 277 L CB -0.374 41.782 42.059 0.161 0.000 0.941 277 L HN 0.133 nan 8.230 nan 0.000 0.451 278 Q N -0.429 119.401 119.800 0.049 0.000 2.403 278 Q HA 0.168 4.508 4.340 0.000 0.000 0.203 278 Q C 0.133 176.120 176.000 -0.023 0.000 0.932 278 Q CA 0.348 56.159 55.803 0.014 0.000 0.945 278 Q CB 0.131 28.881 28.738 0.020 0.000 1.045 278 Q HN 0.384 nan 8.270 nan 0.000 0.511 279 L N 0.464 121.647 121.223 -0.067 0.000 2.439 279 L HA 0.219 4.559 4.340 0.000 0.000 0.261 279 L C 0.681 177.489 176.870 -0.103 0.000 1.153 279 L CA -0.682 54.094 54.840 -0.107 0.000 0.808 279 L CB 0.757 42.696 42.059 -0.200 0.000 1.126 279 L HN 0.083 nan 8.230 nan 0.000 0.460 280 S N 1.028 116.680 115.700 -0.079 0.000 2.560 280 S HA -0.045 4.425 4.470 0.000 0.000 0.276 280 S C 1.014 175.565 174.600 -0.081 0.000 1.350 280 S CA -0.269 57.895 58.200 -0.061 0.000 1.024 280 S CB 0.787 63.961 63.200 -0.043 0.000 0.864 280 S HN 0.643 nan 8.310 nan 0.000 0.536 281 R N 1.262 121.732 120.500 -0.050 0.000 2.120 281 R HA -0.037 4.303 4.340 0.000 0.000 0.234 281 R C 2.114 178.391 176.300 -0.040 0.000 1.123 281 R CA 2.141 58.218 56.100 -0.040 0.000 0.975 281 R CB -0.694 29.598 30.300 -0.013 0.000 0.866 281 R HN 0.921 nan 8.270 nan 0.000 0.446 282 E N -0.458 119.721 120.200 -0.034 0.000 2.152 282 E HA -0.126 4.224 4.350 0.000 0.000 0.192 282 E C 1.254 177.833 176.600 -0.035 0.000 0.983 282 E CA 1.105 57.491 56.400 -0.024 0.000 0.818 282 E CB -0.028 29.663 29.700 -0.015 0.000 0.758 282 E HN 0.321 nan 8.360 nan 0.000 0.467 283 D N 1.052 121.415 120.400 -0.062 0.000 2.097 283 D HA -0.133 4.507 4.640 0.000 0.000 0.197 283 D C 1.983 178.202 176.300 -0.134 0.000 0.984 283 D CA 0.982 54.935 54.000 -0.079 0.000 0.826 283 D CB -0.134 40.615 40.800 -0.086 0.000 0.973 283 D HN 0.183 nan 8.370 nan 0.000 0.460 284 Q N 0.094 119.743 119.800 -0.251 0.000 2.077 284 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 284 Q C 2.437 178.455 176.000 0.031 0.000 0.989 284 Q CA 1.086 56.668 55.803 -0.368 0.000 0.853 284 Q CB -0.188 28.354 28.738 -0.328 0.000 0.907 284 Q HN 0.381 nan 8.270 nan 0.000 0.418 285 I N 0.793 121.377 120.570 0.023 0.000 2.179 285 I HA -0.273 3.897 4.170 0.000 0.000 0.242 285 I C 2.554 178.699 176.117 0.045 0.000 1.088 285 I CA 0.906 62.235 61.300 0.049 0.000 1.357 285 I CB -0.605 37.408 38.000 0.021 0.000 1.051 285 I HN 0.173 nan 8.210 nan 0.000 0.409 286 A N 1.337 124.172 122.820 0.025 0.000 1.892 286 A HA -0.207 4.113 4.320 0.000 0.000 0.218 286 A C 2.330 179.947 177.584 0.056 0.000 1.188 286 A CA 1.741 53.797 52.037 0.033 0.000 0.631 286 A CB -1.005 18.007 19.000 0.020 0.000 0.822 286 A HN 0.416 nan 8.150 nan 0.000 0.447 287 L N -1.095 120.170 121.223 0.071 0.000 2.093 287 L HA -0.146 4.194 4.340 0.000 0.000 0.208 287 L C 2.586 179.524 176.870 0.113 0.000 1.085 287 L CA 0.983 55.889 54.840 0.109 0.000 0.755 287 L CB -0.527 41.631 42.059 0.164 0.000 0.904 287 L HN 0.370 nan 8.230 nan 0.000 0.435 288 L N -0.124 121.181 121.223 0.136 0.000 2.072 288 L HA -0.179 4.161 4.340 0.000 0.000 0.205 288 L C 2.688 179.582 176.870 0.040 0.000 1.079 288 L CA 1.123 56.015 54.840 0.086 0.000 0.752 288 L CB -0.382 41.738 42.059 0.102 0.000 0.906 288 L HN 0.215 nan 8.230 nan 0.000 0.436 289 K N -0.186 120.236 120.400 0.037 0.000 2.057 289 K HA -0.154 4.166 4.320 0.000 0.000 0.207 289 K C 1.799 178.451 176.600 0.086 0.000 1.049 289 K CA 1.919 58.219 56.287 0.022 0.000 0.931 289 K CB -0.016 32.496 32.500 0.020 0.000 0.714 289 K HN 0.156 nan 8.250 nan 0.000 0.440 290 T N -0.266 114.341 114.554 0.088 0.000 3.035 290 T HA -0.056 4.294 4.350 0.000 0.000 0.259 290 T C 1.786 176.541 174.700 0.091 0.000 1.078 290 T CA 1.002 63.164 62.100 0.104 0.000 1.132 290 T CB 0.020 68.936 68.868 0.081 0.000 0.900 290 T HN 0.434 nan 8.240 nan 0.000 0.480 291 S N 1.460 117.200 115.700 0.068 0.000 2.496 291 S HA 0.260 4.730 4.470 0.000 0.000 0.224 291 S C 2.356 176.982 174.600 0.044 0.000 0.996 291 S CA 0.528 58.751 58.200 0.040 0.000 0.927 291 S CB -0.353 62.854 63.200 0.012 0.000 0.774 291 S HN 0.415 nan 8.310 nan 0.000 0.524 292 A N 2.421 125.291 122.820 0.084 0.000 1.859 292 A HA -0.075 4.245 4.320 0.000 0.000 0.217 292 A C 2.147 179.817 177.584 0.144 0.000 1.198 292 A CA 1.846 53.946 52.037 0.105 0.000 0.629 292 A CB -1.087 17.976 19.000 0.105 0.000 0.830 292 A HN 0.563 nan 8.150 nan 0.000 0.446 293 I N 0.301 120.989 120.570 0.196 0.000 2.286 293 I HA -0.213 3.957 4.170 0.000 0.000 0.248 293 I C 2.200 178.254 176.117 -0.106 0.000 1.115 293 I CA 1.891 63.161 61.300 -0.051 0.000 1.392 293 I CB -0.462 37.306 38.000 -0.386 0.000 1.065 293 I HN 0.497 nan 8.210 nan 0.000 0.418 294 E N -0.545 119.617 120.200 -0.064 0.000 2.072 294 E HA -0.174 4.176 4.350 0.000 0.000 0.191 294 E C 2.276 178.841 176.600 -0.058 0.000 0.985 294 E CA 1.594 57.941 56.400 -0.087 0.000 0.801 294 E CB -0.242 29.425 29.700 -0.056 0.000 0.750 294 E HN 0.369 nan 8.360 nan 0.000 0.452 295 V N 1.454 121.345 119.914 -0.037 0.000 2.343 295 V HA -0.286 3.834 4.120 0.000 0.000 0.247 295 V C 2.307 178.372 176.094 -0.048 0.000 1.051 295 V CA 1.749 64.021 62.300 -0.047 0.000 1.036 295 V CB -0.438 31.341 31.823 -0.073 0.000 0.654 295 V HN 0.302 nan 8.190 nan 0.000 0.451 296 M N -0.749 118.827 119.600 -0.040 0.000 2.159 296 M HA -0.159 4.321 4.480 0.000 0.000 0.263 296 M C 2.111 178.392 176.300 -0.032 0.000 1.063 296 M CA 1.864 57.141 55.300 -0.039 0.000 1.110 296 M CB -0.450 32.139 32.600 -0.019 0.000 1.374 296 M HN 0.271 nan 8.290 nan 0.000 0.411 297 L N -0.353 120.829 121.223 -0.067 0.000 2.109 297 L HA -0.147 4.193 4.340 0.000 0.000 0.207 297 L C 2.348 179.271 176.870 0.089 0.000 1.086 297 L CA 0.851 55.650 54.840 -0.069 0.000 0.760 297 L CB -0.619 41.291 42.059 -0.248 0.000 0.910 297 L HN 0.330 nan 8.230 nan 0.000 0.437 298 L N -0.362 120.924 121.223 0.105 0.000 1.989 298 L HA -0.215 4.125 4.340 0.000 0.000 0.211 298 L C 2.809 179.715 176.870 0.061 0.000 1.071 298 L CA 1.246 56.214 54.840 0.214 0.000 0.749 298 L CB -0.541 41.633 42.059 0.192 0.000 0.890 298 L HN 0.280 nan 8.230 nan 0.000 0.431 299 E N -0.373 119.809 120.200 -0.031 0.000 2.118 299 E HA -0.195 4.155 4.350 0.000 0.000 0.195 299 E C 2.139 178.718 176.600 -0.035 0.000 0.992 299 E CA 1.837 58.175 56.400 -0.103 0.000 0.804 299 E CB -0.461 29.197 29.700 -0.071 0.000 0.741 299 E HN 0.487 nan 8.360 nan 0.000 0.458 300 T N 1.209 115.797 114.554 0.055 0.000 2.708 300 T HA -0.153 4.197 4.350 0.000 0.000 0.266 300 T C 2.151 176.841 174.700 -0.018 0.000 1.037 300 T CA 1.968 64.113 62.100 0.076 0.000 1.146 300 T CB -0.272 68.627 68.868 0.051 0.000 0.865 300 T HN 0.333 nan 8.240 nan 0.000 0.435 301 S N 1.642 117.358 115.700 0.027 0.000 2.402 301 S HA -0.080 4.390 4.470 0.000 0.000 0.229 301 S C 2.060 176.650 174.600 -0.017 0.000 1.021 301 S CA 0.770 58.976 58.200 0.010 0.000 0.974 301 S CB -0.428 62.804 63.200 0.053 0.000 0.800 301 S HN 0.407 nan 8.310 nan 0.000 0.484 302 R N 1.334 121.689 120.500 -0.242 0.000 2.152 302 R HA 0.079 4.419 4.340 0.000 0.000 0.232 302 R C 1.488 177.647 176.300 -0.235 0.000 1.117 302 R CA 0.964 56.708 56.100 -0.593 0.000 0.981 302 R CB -0.048 29.511 30.300 -1.234 0.000 0.870 302 R HN 0.407 nan 8.270 nan 0.000 0.451 303 R N -0.612 119.808 120.500 -0.134 0.000 2.552 303 R HA 0.043 4.383 4.340 0.000 0.000 0.314 303 R C -0.780 175.479 176.300 -0.068 0.000 1.041 303 R CA -0.345 55.701 56.100 -0.090 0.000 1.076 303 R CB 0.400 30.653 30.300 -0.079 0.000 1.290 303 R HN 0.113 nan 8.270 nan 0.000 0.563 304 Y N 1.665 121.875 120.300 -0.150 0.000 2.359 304 Y HA 0.089 4.639 4.550 0.000 0.000 0.334 304 Y C -0.077 175.772 175.900 -0.084 0.000 1.058 304 Y CA -0.419 57.591 58.100 -0.151 0.000 1.244 304 Y CB 0.443 38.803 38.460 -0.166 0.000 1.187 304 Y HN -0.034 nan 8.280 nan 0.000 0.510 305 N N 8.988 127.287 118.700 -0.667 0.000 2.500 305 N HA 0.182 4.922 4.740 0.000 0.000 0.236 305 N C -1.980 173.068 175.510 -0.770 0.000 1.022 305 N CA -1.966 50.779 53.050 -0.510 0.000 0.935 305 N CB 1.192 39.504 38.487 -0.292 0.000 1.147 305 N HN 0.503 nan 8.380 nan 0.000 0.512 306 P HA -0.083 nan 4.420 nan 0.000 0.220 306 P C 1.228 178.464 177.300 -0.107 0.000 1.148 306 P CA 0.972 63.967 63.100 -0.175 0.000 0.803 306 P CB 0.248 32.008 31.700 0.099 0.000 0.782 307 G N 0.974 109.706 108.800 -0.114 0.000 2.414 307 G HA2 -0.203 3.758 3.960 0.000 0.000 0.215 307 G HA3 -0.203 3.758 3.960 0.000 0.000 0.215 307 G C 1.683 176.548 174.900 -0.058 0.000 1.188 307 G CA 1.316 46.381 45.100 -0.058 0.000 0.783 307 G HN 0.454 nan 8.290 nan 0.000 0.537 308 S N -0.200 115.442 115.700 -0.097 0.000 2.593 308 S HA 0.162 4.632 4.470 0.000 0.000 0.217 308 S C 0.655 175.231 174.600 -0.041 0.000 0.966 308 S CA 0.803 58.965 58.200 -0.063 0.000 0.914 308 S CB -0.051 63.107 63.200 -0.070 0.000 0.776 308 S HN 0.533 nan 8.310 nan 0.000 0.523 309 E N 1.355 121.497 120.200 -0.097 0.000 2.228 309 E HA -0.172 4.179 4.350 0.000 0.000 0.213 309 E C -0.252 176.448 176.600 0.165 0.000 1.282 309 E CA 0.580 56.994 56.400 0.024 0.000 0.707 309 E CB -2.057 27.765 29.700 0.204 0.000 1.150 309 E HN 0.840 nan 8.360 nan 0.000 0.362 310 S N -0.922 114.735 115.700 -0.071 0.000 2.704 310 S HA 0.820 5.291 4.470 0.000 0.000 0.296 310 S C -0.443 174.089 174.600 -0.114 0.000 1.138 310 S CA -1.099 57.156 58.200 0.092 0.000 0.875 310 S CB 1.840 65.062 63.200 0.036 0.000 1.151 310 S HN 0.125 nan 8.310 nan 0.000 0.500 311 I N 1.229 121.761 120.570 -0.063 0.000 2.406 311 I HA 0.382 4.552 4.170 0.000 0.000 0.290 311 I C -0.161 175.772 176.117 -0.307 0.000 0.999 311 I CA -0.112 61.028 61.300 -0.267 0.000 1.124 311 I CB 1.908 39.628 38.000 -0.467 0.000 1.289 311 I HN 0.656 nan 8.210 nan 0.000 0.441 312 T N 6.503 120.912 114.554 -0.242 0.000 2.733 312 T HA 0.293 4.643 4.350 0.000 0.000 0.294 312 T C 0.782 175.447 174.700 -0.058 0.000 0.956 312 T CA 0.029 62.069 62.100 -0.099 0.000 0.987 312 T CB 0.353 69.199 68.868 -0.037 0.000 0.920 312 T HN 0.250 nan 8.240 nan 0.000 0.470 313 F N 2.397 122.499 119.950 0.254 0.000 2.374 313 F HA 0.432 4.959 4.527 0.000 0.000 0.291 313 F C 0.812 176.676 175.800 0.106 0.000 1.084 313 F CA 0.001 58.111 58.000 0.183 0.000 1.413 313 F CB 0.233 39.370 39.000 0.228 0.000 1.099 313 F HN 0.295 nan 8.300 nan 0.000 0.534 314 L N 0.490 121.889 121.223 0.294 0.000 2.676 314 L HA 0.198 4.538 4.340 0.000 0.000 0.262 314 L C -0.762 176.014 176.870 -0.157 0.000 0.965 314 L CA -0.971 53.829 54.840 -0.067 0.000 0.920 314 L CB 1.663 43.487 42.059 -0.391 0.000 1.260 314 L HN -0.121 nan 8.230 nan 0.000 0.422 315 K N 3.585 123.953 120.400 -0.054 0.000 3.569 315 K HA -0.237 4.083 4.320 0.000 0.000 0.382 315 K C -0.217 176.343 176.600 -0.066 0.000 0.865 315 K CA 0.941 57.205 56.287 -0.039 0.000 0.865 315 K CB -0.267 32.229 32.500 -0.007 0.000 1.719 315 K HN 0.719 nan 8.250 nan 0.000 0.338 316 D N 0.138 120.550 120.400 0.020 0.000 3.006 316 D HA -0.185 4.455 4.640 0.000 0.000 0.205 316 D C -0.463 175.992 176.300 0.257 0.000 1.075 316 D CA 1.225 55.269 54.000 0.072 0.000 1.000 316 D CB -1.071 39.761 40.800 0.053 0.000 1.097 316 D HN 0.360 nan 8.370 nan 0.000 0.426 317 F N 1.407 121.322 119.950 -0.059 0.000 2.550 317 F HA 0.379 4.906 4.527 0.000 0.000 0.312 317 F C 0.694 176.433 175.800 -0.101 0.000 1.256 317 F CA -0.919 57.046 58.000 -0.058 0.000 1.182 317 F CB 0.516 39.647 39.000 0.219 0.000 1.383 317 F HN -0.343 nan 8.300 nan 0.000 0.541 318 S N 0.707 116.299 115.700 -0.180 0.000 2.585 318 S HA 0.653 5.124 4.470 0.000 0.000 0.277 318 S C -1.041 173.244 174.600 -0.524 0.000 1.241 318 S CA -0.060 58.023 58.200 -0.194 0.000 1.041 318 S CB 0.931 64.041 63.200 -0.149 0.000 0.987 318 S HN 0.313 nan 8.310 nan 0.000 0.512 319 Y N 1.816 122.027 120.300 -0.149 0.000 2.433 319 Y HA 0.342 4.892 4.550 0.000 0.000 0.337 319 Y C 0.241 176.234 175.900 0.155 0.000 1.026 319 Y CA -1.281 56.726 58.100 -0.155 0.000 1.037 319 Y CB 1.330 39.588 38.460 -0.337 0.000 1.245 319 Y HN 0.721 nan 8.280 nan 0.000 0.443 320 N N 0.744 119.608 118.700 0.273 0.000 2.643 320 N HA 0.423 5.163 4.740 0.000 0.000 0.305 320 N C 0.594 176.333 175.510 0.381 0.000 1.283 320 N CA -0.817 52.461 53.050 0.379 0.000 0.946 320 N CB 0.678 39.263 38.487 0.163 0.000 1.149 320 N HN 0.543 nan 8.380 nan 0.000 0.600 321 R N -0.741 119.725 120.500 -0.057 0.000 2.081 321 R HA -0.079 4.261 4.340 0.000 0.000 0.235 321 R C 1.291 177.650 176.300 0.097 0.000 1.131 321 R CA 1.499 57.466 56.100 -0.222 0.000 0.960 321 R CB -0.286 29.726 30.300 -0.481 0.000 0.856 321 R HN 0.596 nan 8.270 nan 0.000 0.436 322 E N 0.768 121.020 120.200 0.088 0.000 2.058 322 E HA -0.185 4.165 4.350 0.000 0.000 0.194 322 E C 1.564 178.290 176.600 0.211 0.000 0.997 322 E CA 1.382 57.856 56.400 0.123 0.000 0.801 322 E CB -0.314 29.439 29.700 0.087 0.000 0.746 322 E HN 0.276 nan 8.360 nan 0.000 0.450 323 D N -0.430 120.108 120.400 0.230 0.000 2.149 323 D HA -0.142 4.498 4.640 0.000 0.000 0.198 323 D C 1.720 178.276 176.300 0.427 0.000 0.990 323 D CA 0.878 55.073 54.000 0.324 0.000 0.839 323 D CB -0.259 40.618 40.800 0.127 0.000 0.948 323 D HN 0.200 nan 8.370 nan 0.000 0.460 324 F N 1.338 121.559 119.950 0.452 0.000 2.187 324 F HA 0.052 4.579 4.527 0.000 0.000 0.295 324 F C 2.551 178.552 175.800 0.334 0.000 1.091 324 F CA 0.649 58.908 58.000 0.433 0.000 1.308 324 F CB -0.651 38.514 39.000 0.276 0.000 1.030 324 F HN -0.106 nan 8.300 nan 0.000 0.487 325 A N 0.282 123.337 122.820 0.393 0.000 1.908 325 A HA -0.242 4.078 4.320 0.000 0.000 0.218 325 A C 2.124 179.841 177.584 0.221 0.000 1.181 325 A CA 1.805 53.992 52.037 0.250 0.000 0.627 325 A CB -0.710 18.386 19.000 0.160 0.000 0.818 325 A HN 0.342 nan 8.150 nan 0.000 0.445 326 K N -0.353 120.189 120.400 0.236 0.000 2.360 326 K HA 0.042 4.362 4.320 0.000 0.000 0.201 326 K C 1.724 178.409 176.600 0.142 0.000 1.046 326 K CA 0.838 57.220 56.287 0.158 0.000 0.945 326 K CB -0.199 32.388 32.500 0.145 0.000 0.750 326 K HN 0.455 nan 8.250 nan 0.000 0.464 327 A N 0.133 123.128 122.820 0.293 0.000 2.251 327 A HA 0.228 4.549 4.320 0.000 0.000 0.209 327 A C 1.334 179.062 177.584 0.239 0.000 1.187 327 A CA 0.698 52.921 52.037 0.310 0.000 0.823 327 A CB -0.172 19.214 19.000 0.644 0.000 0.846 327 A HN 0.363 nan 8.150 nan 0.000 0.486 328 G N -1.213 107.695 108.800 0.179 0.000 2.144 328 G HA2 -0.175 3.786 3.960 0.000 0.000 0.218 328 G HA3 -0.175 3.786 3.960 0.000 0.000 0.218 328 G C 0.001 174.955 174.900 0.089 0.000 0.988 328 G CA 0.042 45.191 45.100 0.082 0.000 0.659 328 G HN 0.394 nan 8.290 nan 0.000 0.522 329 L N 1.718 123.055 121.223 0.190 0.000 2.367 329 L HA 0.367 4.707 4.340 0.000 0.000 0.275 329 L C 1.431 178.396 176.870 0.157 0.000 1.129 329 L CA -0.725 54.216 54.840 0.169 0.000 0.839 329 L CB 0.816 43.055 42.059 0.301 0.000 1.133 329 L HN 0.538 nan 8.230 nan 0.000 0.453 330 Q N 2.151 122.015 119.800 0.106 0.000 2.454 330 Q HA 0.134 4.474 4.340 0.000 0.000 0.247 330 Q C 0.662 176.746 176.000 0.141 0.000 1.028 330 Q CA -0.748 55.116 55.803 0.102 0.000 0.910 330 Q CB 0.902 29.679 28.738 0.066 0.000 1.276 330 Q HN 0.445 nan 8.270 nan 0.000 0.489 331 V N 0.896 120.866 119.914 0.093 0.000 2.667 331 V HA -0.200 3.920 4.120 0.000 0.000 0.252 331 V C 2.006 178.140 176.094 0.068 0.000 1.065 331 V CA 1.835 64.176 62.300 0.069 0.000 1.083 331 V CB -1.021 30.826 31.823 0.039 0.000 0.692 331 V HN 0.882 nan 8.190 nan 0.000 0.468 332 E N -0.151 120.099 120.200 0.084 0.000 2.418 332 E HA -0.161 4.189 4.350 0.000 0.000 0.197 332 E C 1.917 178.586 176.600 0.114 0.000 1.026 332 E CA 0.921 57.365 56.400 0.075 0.000 0.862 332 E CB -0.331 29.407 29.700 0.062 0.000 0.799 332 E HN 0.617 nan 8.360 nan 0.000 0.518 333 F N 1.326 121.270 119.950 -0.009 0.000 2.274 333 F HA 0.213 4.740 4.527 0.000 0.000 0.288 333 F C 2.070 177.863 175.800 -0.012 0.000 1.069 333 F CA 0.268 58.258 58.000 -0.018 0.000 1.343 333 F CB -0.019 38.968 39.000 -0.022 0.000 1.089 333 F HN -0.191 nan 8.300 nan 0.000 0.517 334 I N 0.885 121.478 120.570 0.039 0.000 2.142 334 I HA -0.335 3.835 4.170 0.000 0.000 0.240 334 I C 1.931 178.015 176.117 -0.054 0.000 1.078 334 I CA 1.965 63.226 61.300 -0.064 0.000 1.343 334 I CB -0.807 37.192 38.000 -0.002 0.000 1.046 334 I HN 0.225 nan 8.210 nan 0.000 0.405 335 N N 0.587 119.261 118.700 -0.043 0.000 2.069 335 N HA -0.159 4.581 4.740 0.000 0.000 0.191 335 N C -0.965 174.553 175.510 0.014 0.000 1.031 335 N CA 1.251 54.294 53.050 -0.012 0.000 0.852 335 N CB -0.925 37.554 38.487 -0.013 0.000 1.018 335 N HN 0.256 nan 8.380 nan 0.000 0.423 336 P HA -0.109 nan 4.420 nan 0.000 0.215 336 P C 1.200 178.469 177.300 -0.051 0.000 1.153 336 P CA 1.031 64.104 63.100 -0.045 0.000 0.853 336 P CB 0.028 31.675 31.700 -0.088 0.000 0.788 337 I N -2.273 118.203 120.570 -0.157 0.000 2.179 337 I HA -0.254 3.916 4.170 0.000 0.000 0.242 337 I C 2.145 178.230 176.117 -0.052 0.000 1.088 337 I CA 1.497 62.688 61.300 -0.181 0.000 1.357 337 I CB -0.725 37.018 38.000 -0.429 0.000 1.051 337 I HN -0.165 nan 8.210 nan 0.000 0.409 338 F N 1.348 121.202 119.950 -0.159 0.000 2.126 338 F HA -0.207 4.320 4.527 0.000 0.000 0.299 338 F C 2.537 178.241 175.800 -0.161 0.000 1.096 338 F CA 1.545 59.476 58.000 -0.114 0.000 1.255 338 F CB -0.616 38.366 39.000 -0.031 0.000 0.997 338 F HN 0.098 nan 8.300 nan 0.000 0.479 339 E N -0.750 119.490 120.200 0.067 0.000 2.077 339 E HA -0.255 4.095 4.350 0.000 0.000 0.193 339 E C 2.098 178.660 176.600 -0.063 0.000 0.989 339 E CA 1.475 57.871 56.400 -0.008 0.000 0.800 339 E CB -0.535 29.178 29.700 0.020 0.000 0.746 339 E HN 0.431 nan 8.360 nan 0.000 0.452 340 F N 1.727 121.579 119.950 -0.164 0.000 2.134 340 F HA -0.197 4.330 4.527 0.000 0.000 0.299 340 F C 2.286 177.948 175.800 -0.230 0.000 1.097 340 F CA 1.490 59.387 58.000 -0.172 0.000 1.264 340 F CB -0.077 38.828 39.000 -0.157 0.000 1.001 340 F HN -0.154 nan 8.300 nan 0.000 0.479 341 S N 0.578 116.100 115.700 -0.297 0.000 2.383 341 S HA -0.147 4.323 4.470 0.000 0.000 0.227 341 S C 2.088 176.214 174.600 -0.790 0.000 1.026 341 S CA 0.940 58.839 58.200 -0.502 0.000 0.981 341 S CB -0.436 62.487 63.200 -0.462 0.000 0.818 341 S HN 0.399 nan 8.310 nan 0.000 0.472 342 R N 1.453 121.401 120.500 -0.920 0.000 2.080 342 R HA -0.105 4.235 4.340 0.000 0.000 0.236 342 R C 2.393 178.468 176.300 -0.375 0.000 1.137 342 R CA 1.560 57.202 56.100 -0.763 0.000 0.943 342 R CB -0.575 29.464 30.300 -0.434 0.000 0.846 342 R HN 0.394 nan 8.270 nan 0.000 0.431 343 A N 0.892 123.510 122.820 -0.336 0.000 1.933 343 A HA -0.143 4.177 4.320 0.000 0.000 0.218 343 A C 2.223 179.627 177.584 -0.300 0.000 1.175 343 A CA 1.261 53.142 52.037 -0.260 0.000 0.628 343 A CB -0.356 18.506 19.000 -0.229 0.000 0.814 343 A HN 0.294 nan 8.150 nan 0.000 0.444 344 M N 0.077 119.400 119.600 -0.461 0.000 2.086 344 M HA -0.153 4.327 4.480 0.000 0.000 0.261 344 M C 2.114 178.316 176.300 -0.163 0.000 1.067 344 M CA 1.599 56.665 55.300 -0.391 0.000 1.116 344 M CB -1.463 30.822 32.600 -0.526 0.000 1.348 344 M HN 0.671 nan 8.290 nan 0.000 0.407 345 N N 0.708 119.337 118.700 -0.119 0.000 2.149 345 N HA -0.204 4.536 4.740 0.000 0.000 0.188 345 N C 1.368 176.887 175.510 0.016 0.000 1.019 345 N CA 1.386 54.453 53.050 0.028 0.000 0.857 345 N CB -0.019 38.552 38.487 0.140 0.000 0.997 345 N HN 0.493 nan 8.380 nan 0.000 0.426 346 E N 0.379 120.556 120.200 -0.037 0.000 2.204 346 E HA -0.101 4.249 4.350 0.000 0.000 0.195 346 E C 2.043 178.629 176.600 -0.023 0.000 0.990 346 E CA 0.478 56.866 56.400 -0.021 0.000 0.821 346 E CB 0.012 29.688 29.700 -0.039 0.000 0.750 346 E HN 0.453 nan 8.360 nan 0.000 0.477 347 L N 0.409 121.597 121.223 -0.058 0.000 2.275 347 L HA -0.134 4.206 4.340 0.000 0.000 0.215 347 L C 0.447 177.309 176.870 -0.013 0.000 1.119 347 L CA 0.569 55.373 54.840 -0.059 0.000 0.790 347 L CB -0.376 41.606 42.059 -0.128 0.000 0.919 347 L HN 0.155 nan 8.230 nan 0.000 0.443 348 Q N 0.594 120.404 119.800 0.017 0.000 2.452 348 Q HA -0.186 4.154 4.340 0.000 0.000 0.318 348 Q C -0.447 175.598 176.000 0.076 0.000 1.386 348 Q CA 0.145 55.990 55.803 0.070 0.000 0.872 348 Q CB -1.845 26.941 28.738 0.079 0.000 1.151 348 Q HN 0.458 nan 8.270 nan 0.000 0.417 349 L N 0.864 122.078 121.223 -0.014 0.000 2.464 349 L HA 0.201 4.541 4.340 0.000 0.000 0.264 349 L C 1.134 178.068 176.870 0.107 0.000 1.199 349 L CA -0.348 54.435 54.840 -0.095 0.000 0.818 349 L CB 0.150 41.850 42.059 -0.598 0.000 1.102 349 L HN 0.393 nan 8.230 nan 0.000 0.473 350 N N -0.681 118.102 118.700 0.139 0.000 2.643 350 N HA 0.125 4.865 4.740 0.000 0.000 0.305 350 N C 0.180 175.844 175.510 0.257 0.000 1.283 350 N CA -0.633 52.544 53.050 0.211 0.000 0.946 350 N CB 0.318 38.924 38.487 0.199 0.000 1.149 350 N HN 0.392 nan 8.380 nan 0.000 0.600 351 D N -0.364 120.160 120.400 0.207 0.000 2.123 351 D HA -0.091 4.549 4.640 0.000 0.000 0.196 351 D C 1.699 178.073 176.300 0.124 0.000 0.992 351 D CA 2.096 56.204 54.000 0.179 0.000 0.833 351 D CB -0.701 40.167 40.800 0.112 0.000 0.954 351 D HN 0.685 nan 8.370 nan 0.000 0.455 352 A N 0.820 123.665 122.820 0.042 0.000 1.902 352 A HA -0.203 4.117 4.320 0.000 0.000 0.217 352 A C 2.102 179.596 177.584 -0.150 0.000 1.181 352 A CA 1.594 53.568 52.037 -0.105 0.000 0.623 352 A CB -0.504 18.301 19.000 -0.324 0.000 0.818 352 A HN 0.195 nan 8.150 nan 0.000 0.443 353 E N -1.066 119.059 120.200 -0.125 0.000 2.047 353 E HA -0.120 4.231 4.350 0.000 0.000 0.191 353 E C 1.646 178.179 176.600 -0.111 0.000 0.987 353 E CA 1.260 57.576 56.400 -0.140 0.000 0.799 353 E CB -0.309 29.308 29.700 -0.137 0.000 0.752 353 E HN 0.689 nan 8.360 nan 0.000 0.449 354 F N 0.875 120.809 119.950 -0.028 0.000 2.126 354 F HA -0.227 4.300 4.527 0.000 0.000 0.299 354 F C 2.379 178.145 175.800 -0.057 0.000 1.096 354 F CA 0.987 58.964 58.000 -0.038 0.000 1.255 354 F CB -0.241 38.733 39.000 -0.044 0.000 0.997 354 F HN 0.051 nan 8.300 nan 0.000 0.479 355 A N 0.157 123.060 122.820 0.138 0.000 1.873 355 A HA -0.129 4.191 4.320 0.000 0.000 0.215 355 A C 2.196 179.844 177.584 0.107 0.000 1.186 355 A CA 1.330 53.420 52.037 0.089 0.000 0.616 355 A CB -1.042 18.037 19.000 0.133 0.000 0.823 355 A HN 0.370 nan 8.150 nan 0.000 0.442 356 L N -1.165 120.106 121.223 0.079 0.000 2.012 356 L HA -0.190 4.150 4.340 0.000 0.000 0.210 356 L C 2.524 179.438 176.870 0.072 0.000 1.073 356 L CA 0.927 55.828 54.840 0.102 0.000 0.748 356 L CB -0.536 41.571 42.059 0.081 0.000 0.891 356 L HN 0.332 nan 8.230 nan 0.000 0.431 357 L N -0.075 121.173 121.223 0.043 0.000 2.079 357 L HA -0.216 4.124 4.340 0.000 0.000 0.210 357 L C 2.304 179.193 176.870 0.031 0.000 1.081 357 L CA 1.758 56.618 54.840 0.032 0.000 0.752 357 L CB -0.463 41.593 42.059 -0.004 0.000 0.896 357 L HN 0.130 nan 8.230 nan 0.000 0.433 358 I N -1.293 119.290 120.570 0.021 0.000 2.252 358 I HA -0.283 3.887 4.170 0.000 0.000 0.245 358 I C 2.469 178.568 176.117 -0.031 0.000 1.102 358 I CA 1.116 62.399 61.300 -0.027 0.000 1.385 358 I CB -0.442 37.468 38.000 -0.150 0.000 1.064 358 I HN 0.254 nan 8.210 nan 0.000 0.414 359 A N 0.896 123.692 122.820 -0.039 0.000 1.898 359 A HA -0.128 4.192 4.320 0.000 0.000 0.216 359 A C 2.257 179.764 177.584 -0.130 0.000 1.181 359 A CA 1.235 53.138 52.037 -0.223 0.000 0.620 359 A CB -0.750 17.861 19.000 -0.647 0.000 0.819 359 A HN 0.348 nan 8.150 nan 0.000 0.442 360 I N -0.328 120.243 120.570 0.002 0.000 2.208 360 I HA -0.260 3.910 4.170 0.000 0.000 0.245 360 I C 2.863 179.039 176.117 0.100 0.000 1.097 360 I CA 1.626 63.003 61.300 0.128 0.000 1.363 360 I CB -0.185 37.894 38.000 0.130 0.000 1.051 360 I HN 0.436 nan 8.210 nan 0.000 0.413 361 S N 1.027 116.749 115.700 0.036 0.000 2.355 361 S HA -0.124 4.346 4.470 0.000 0.000 0.222 361 S C 2.092 176.694 174.600 0.005 0.000 1.031 361 S CA 1.160 59.374 58.200 0.023 0.000 0.993 361 S CB -0.354 62.849 63.200 0.006 0.000 0.859 361 S HN 0.351 nan 8.310 nan 0.000 0.453 362 I N 0.248 120.773 120.570 -0.074 0.000 2.264 362 I HA -0.115 4.056 4.170 0.000 0.000 0.248 362 I C 0.423 176.475 176.117 -0.109 0.000 1.111 362 I CA 0.975 62.182 61.300 -0.155 0.000 1.382 362 I CB -0.265 37.524 38.000 -0.351 0.000 1.060 362 I HN 0.247 nan 8.210 nan 0.000 0.418 363 F N 1.203 121.206 119.950 0.089 0.000 2.759 363 F HA 0.220 4.747 4.527 0.000 0.000 0.322 363 F C 0.624 176.481 175.800 0.094 0.000 1.199 363 F CA -0.405 57.663 58.000 0.113 0.000 1.272 363 F CB -0.448 38.634 39.000 0.137 0.000 1.467 363 F HN -0.208 nan 8.300 nan 0.000 0.561 364 S N 0.518 116.347 115.700 0.215 0.000 2.422 364 S HA 0.478 4.948 4.470 0.000 0.000 0.298 364 S C 1.191 175.870 174.600 0.132 0.000 1.118 364 S CA -0.375 57.915 58.200 0.149 0.000 1.083 364 S CB 1.577 64.835 63.200 0.096 0.000 0.971 364 S HN 0.492 nan 8.310 nan 0.000 0.478 365 A N 2.540 125.429 122.820 0.116 0.000 2.066 365 A HA -0.077 4.243 4.320 0.000 0.000 0.218 365 A C 1.691 179.314 177.584 0.065 0.000 1.157 365 A CA 1.104 53.194 52.037 0.089 0.000 0.670 365 A CB -0.248 18.796 19.000 0.073 0.000 0.804 365 A HN 0.829 nan 8.150 nan 0.000 0.453 366 D N -0.385 120.051 120.400 0.060 0.000 2.349 366 D HA -0.040 4.600 4.640 0.000 0.000 0.224 366 D C 0.162 176.489 176.300 0.045 0.000 1.029 366 D CA -0.174 53.854 54.000 0.045 0.000 0.879 366 D CB -0.265 40.558 40.800 0.038 0.000 0.906 366 D HN 0.112 nan 8.370 nan 0.000 0.528 367 R N 1.543 122.075 120.500 0.054 0.000 2.623 367 R HA 0.230 4.570 4.340 0.000 0.000 0.271 367 R C -2.253 174.073 176.300 0.044 0.000 1.043 367 R CA -1.708 54.423 56.100 0.052 0.000 1.083 367 R CB -0.889 29.448 30.300 0.061 0.000 0.974 367 R HN 0.098 nan 8.270 nan 0.000 0.436 368 P HA -0.007 nan 4.420 nan 0.000 0.264 368 P C -0.333 176.987 177.300 0.032 0.000 1.183 368 P CA 0.276 63.397 63.100 0.035 0.000 0.763 368 P CB 0.362 32.085 31.700 0.038 0.000 0.807 369 N N -0.920 117.795 118.700 0.026 0.000 2.818 369 N HA -0.115 4.625 4.740 0.000 0.000 0.250 369 N C -0.765 174.756 175.510 0.018 0.000 1.108 369 N CA 0.492 53.554 53.050 0.020 0.000 0.745 369 N CB -2.132 36.367 38.487 0.020 0.000 1.104 369 N HN 0.152 nan 8.380 nan 0.000 0.557 370 V N 1.820 121.748 119.914 0.022 0.000 2.461 370 V HA 0.066 4.186 4.120 0.000 0.000 0.275 370 V C 1.745 177.846 176.094 0.013 0.000 1.047 370 V CA -0.047 62.265 62.300 0.020 0.000 0.955 370 V CB 1.752 33.595 31.823 0.034 0.000 0.988 370 V HN 0.323 nan 8.190 nan 0.000 0.471 371 Q N 3.230 123.032 119.800 0.004 0.000 2.013 371 Q HA -0.027 4.313 4.340 0.000 0.000 0.195 371 Q C 0.593 176.594 176.000 0.001 0.000 0.974 371 Q CA 0.819 56.623 55.803 0.001 0.000 0.826 371 Q CB -0.034 28.701 28.738 -0.005 0.000 0.895 371 Q HN 0.607 nan 8.270 nan 0.000 0.448 372 D N 1.021 121.420 120.400 -0.002 0.000 2.713 372 D HA 0.069 4.709 4.640 0.000 0.000 0.229 372 D C 0.565 176.869 176.300 0.007 0.000 1.136 372 D CA -0.006 53.992 54.000 -0.002 0.000 1.010 372 D CB 0.401 41.194 40.800 -0.012 0.000 1.084 372 D HN 0.314 nan 8.370 nan 0.000 0.495 373 Q N 0.503 120.311 119.800 0.013 0.000 2.181 373 Q HA -0.140 4.200 4.340 0.000 0.000 0.205 373 Q C 1.951 177.961 176.000 0.018 0.000 0.980 373 Q CA 0.827 56.644 55.803 0.023 0.000 0.862 373 Q CB 0.390 29.141 28.738 0.021 0.000 0.905 373 Q HN 0.498 nan 8.270 nan 0.000 0.429 374 L N 0.167 121.393 121.223 0.005 0.000 2.072 374 L HA -0.214 4.126 4.340 0.000 0.000 0.205 374 L C 2.506 179.370 176.870 -0.011 0.000 1.079 374 L CA 1.082 55.920 54.840 -0.004 0.000 0.752 374 L CB -0.076 41.977 42.059 -0.011 0.000 0.906 374 L HN 0.253 nan 8.230 nan 0.000 0.436 375 Q N -0.338 119.453 119.800 -0.015 0.000 2.084 375 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 375 Q C 1.952 177.927 176.000 -0.042 0.000 0.978 375 Q CA 2.120 57.905 55.803 -0.031 0.000 0.844 375 Q CB -0.465 28.255 28.738 -0.030 0.000 0.898 375 Q HN 0.358 nan 8.270 nan 0.000 0.426 376 V N 0.783 120.695 119.914 -0.003 0.000 2.295 376 V HA -0.269 3.852 4.120 0.000 0.000 0.246 376 V C 2.108 178.221 176.094 0.031 0.000 1.049 376 V CA 2.256 64.577 62.300 0.035 0.000 1.024 376 V CB -0.610 31.285 31.823 0.120 0.000 0.648 376 V HN 0.440 nan 8.190 nan 0.000 0.447 377 E N -0.112 120.114 120.200 0.042 0.000 2.058 377 E HA -0.247 4.104 4.350 0.000 0.000 0.194 377 E C 2.464 179.092 176.600 0.046 0.000 0.997 377 E CA 1.454 57.887 56.400 0.056 0.000 0.801 377 E CB -0.224 29.497 29.700 0.036 0.000 0.746 377 E HN 0.541 nan 8.360 nan 0.000 0.450 378 R N 0.430 120.930 120.500 0.000 0.000 2.091 378 R HA -0.134 4.206 4.340 0.000 0.000 0.238 378 R C 2.520 178.813 176.300 -0.012 0.000 1.136 378 R CA 1.075 57.175 56.100 -0.000 0.000 0.959 378 R CB -0.438 29.842 30.300 -0.033 0.000 0.856 378 R HN 0.199 nan 8.270 nan 0.000 0.437 379 L N 0.617 121.762 121.223 -0.129 0.000 2.017 379 L HA -0.235 4.106 4.340 0.000 0.000 0.208 379 L C 2.903 179.714 176.870 -0.099 0.000 1.073 379 L CA 1.514 56.176 54.840 -0.296 0.000 0.745 379 L CB -0.570 40.996 42.059 -0.822 0.000 0.894 379 L HN 0.327 nan 8.230 nan 0.000 0.432 380 Q N -0.322 119.499 119.800 0.035 0.000 2.084 380 Q HA -0.298 4.042 4.340 0.000 0.000 0.202 380 Q C 2.210 178.360 176.000 0.250 0.000 0.978 380 Q CA 1.998 57.967 55.803 0.277 0.000 0.844 380 Q CB -0.154 28.745 28.738 0.269 0.000 0.898 380 Q HN 0.543 nan 8.270 nan 0.000 0.426 381 H N -0.133 118.988 119.070 0.084 0.000 2.394 381 H HA -0.128 4.428 4.556 0.000 0.000 0.297 381 H C 1.715 177.063 175.328 0.034 0.000 1.113 381 H CA 2.456 58.539 56.048 0.058 0.000 1.277 381 H CB -0.285 29.487 29.762 0.016 0.000 1.370 381 H HN 0.224 nan 8.280 nan 0.000 0.506 382 T N -0.234 114.236 114.554 -0.139 0.000 2.746 382 T HA -0.167 4.184 4.350 0.000 0.000 0.267 382 T C 1.492 176.002 174.700 -0.318 0.000 1.039 382 T CA 1.692 63.603 62.100 -0.314 0.000 1.142 382 T CB -0.481 68.166 68.868 -0.369 0.000 0.866 382 T HN 0.433 nan 8.240 nan 0.000 0.444 383 Y N 0.836 121.136 120.300 -0.000 0.000 2.242 383 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 383 Y C 2.579 178.516 175.900 0.063 0.000 1.137 383 Y CA 0.219 58.354 58.100 0.059 0.000 1.181 383 Y CB -0.917 37.628 38.460 0.142 0.000 0.989 383 Y HN -0.001 nan 8.280 nan 0.000 0.527 384 V N 0.141 120.171 119.914 0.194 0.000 2.295 384 V HA -0.285 3.835 4.120 0.000 0.000 0.246 384 V C 2.307 178.489 176.094 0.147 0.000 1.049 384 V CA 2.170 64.599 62.300 0.215 0.000 1.024 384 V CB -0.528 31.415 31.823 0.200 0.000 0.648 384 V HN 0.415 nan 8.190 nan 0.000 0.447 385 E N 0.088 120.248 120.200 -0.066 0.000 2.118 385 E HA -0.239 4.111 4.350 0.000 0.000 0.195 385 E C 2.249 178.830 176.600 -0.031 0.000 0.992 385 E CA 1.395 57.721 56.400 -0.123 0.000 0.804 385 E CB -0.160 29.329 29.700 -0.352 0.000 0.741 385 E HN 0.578 nan 8.360 nan 0.000 0.458 386 A N 0.939 123.749 122.820 -0.018 0.000 1.898 386 A HA -0.154 4.166 4.320 0.000 0.000 0.216 386 A C 2.101 179.739 177.584 0.091 0.000 1.181 386 A CA 1.087 53.141 52.037 0.028 0.000 0.620 386 A CB -0.566 18.443 19.000 0.015 0.000 0.819 386 A HN 0.349 nan 8.150 nan 0.000 0.442 387 L N -0.750 120.555 121.223 0.136 0.000 2.017 387 L HA -0.164 4.176 4.340 0.000 0.000 0.208 387 L C 2.317 179.234 176.870 0.078 0.000 1.073 387 L CA 2.858 57.807 54.840 0.183 0.000 0.745 387 L CB -0.917 41.328 42.059 0.310 0.000 0.894 387 L HN 0.618 nan 8.230 nan 0.000 0.432 388 H N -0.449 118.469 119.070 -0.254 0.000 2.290 388 H HA -0.133 4.423 4.556 0.000 0.000 0.298 388 H C 2.098 177.208 175.328 -0.363 0.000 1.087 388 H CA 2.134 57.691 56.048 -0.820 0.000 1.291 388 H CB -0.255 28.943 29.762 -0.939 0.000 1.369 388 H HN 0.443 nan 8.280 nan 0.000 0.492 389 A N -0.297 122.433 122.820 -0.149 0.000 1.883 389 A HA -0.253 4.067 4.320 0.000 0.000 0.217 389 A C 2.374 179.909 177.584 -0.082 0.000 1.186 389 A CA 1.791 53.757 52.037 -0.119 0.000 0.624 389 A CB -1.481 17.506 19.000 -0.022 0.000 0.822 389 A HN 0.701 nan 8.150 nan 0.000 0.444 390 Y N 0.102 120.340 120.300 -0.103 0.000 2.165 390 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 390 Y C 2.461 178.338 175.900 -0.038 0.000 1.155 390 Y CA 2.033 60.106 58.100 -0.044 0.000 1.164 390 Y CB -0.158 38.309 38.460 0.011 0.000 0.978 390 Y HN 0.087 nan 8.280 nan 0.000 0.513 391 V N -0.696 119.250 119.914 0.055 0.000 2.453 391 V HA -0.249 3.871 4.120 0.000 0.000 0.247 391 V C 2.553 178.594 176.094 -0.088 0.000 1.048 391 V CA 1.979 64.286 62.300 0.011 0.000 1.049 391 V CB -0.646 31.152 31.823 -0.041 0.000 0.672 391 V HN 0.597 nan 8.190 nan 0.000 0.457 392 S N -0.604 114.949 115.700 -0.245 0.000 2.428 392 S HA -0.042 4.428 4.470 0.000 0.000 0.230 392 S C 1.867 176.353 174.600 -0.190 0.000 1.014 392 S CA 1.195 59.245 58.200 -0.250 0.000 0.957 392 S CB -0.288 62.676 63.200 -0.393 0.000 0.784 392 S HN 0.540 nan 8.310 nan 0.000 0.499 393 I N 1.379 121.830 120.570 -0.197 0.000 2.480 393 I HA 0.034 4.204 4.170 0.000 0.000 0.251 393 I C 1.715 177.684 176.117 -0.248 0.000 1.124 393 I CA 1.003 62.179 61.300 -0.207 0.000 1.444 393 I CB -0.221 37.656 38.000 -0.204 0.000 1.098 393 I HN 0.333 nan 8.210 nan 0.000 0.428 394 N N -1.100 117.428 118.700 -0.287 0.000 2.299 394 N HA 0.055 4.795 4.740 0.000 0.000 0.187 394 N C 0.126 175.415 175.510 -0.368 0.000 1.099 394 N CA 0.355 53.204 53.050 -0.335 0.000 0.867 394 N CB 0.350 38.525 38.487 -0.520 0.000 0.974 394 N HN 0.291 nan 8.380 nan 0.000 0.477 395 H N -0.558 118.395 119.070 -0.195 0.000 2.439 395 H HA 0.183 4.739 4.556 0.000 0.000 0.230 395 H C -1.932 173.273 175.328 -0.205 0.000 1.420 395 H CA -1.366 54.592 56.048 -0.151 0.000 1.305 395 H CB 1.114 30.833 29.762 -0.072 0.000 1.667 395 H HN 0.150 nan 8.280 nan 0.000 0.515 396 P HA -0.159 nan 4.420 nan 0.000 0.218 396 P C 0.873 177.964 177.300 -0.348 0.000 1.148 396 P CA 1.430 64.295 63.100 -0.392 0.000 0.822 396 P CB 0.247 31.567 31.700 -0.633 0.000 0.784 397 H N -2.083 116.989 119.070 0.003 0.000 2.505 397 H HA 0.284 4.841 4.556 0.000 0.000 0.286 397 H C -0.201 175.144 175.328 0.028 0.000 1.072 397 H CA -0.106 55.948 56.048 0.009 0.000 1.141 397 H CB 0.087 29.849 29.762 -0.001 0.000 1.550 397 H HN 0.112 nan 8.280 nan 0.000 0.547 398 D N 1.481 121.939 120.400 0.096 0.000 2.613 398 D HA 0.140 4.780 4.640 0.000 0.000 0.312 398 D C -1.568 174.773 176.300 0.068 0.000 1.202 398 D CA -1.945 52.112 54.000 0.096 0.000 0.825 398 D CB 1.127 42.005 40.800 0.130 0.000 1.113 398 D HN 0.020 nan 8.370 nan 0.000 0.502 399 P HA -0.133 nan 4.420 nan 0.000 0.215 399 P C 1.758 179.106 177.300 0.079 0.000 1.153 399 P CA 0.611 63.743 63.100 0.053 0.000 0.853 399 P CB 0.412 32.145 31.700 0.056 0.000 0.788 400 L N -1.930 119.332 121.223 0.065 0.000 2.349 400 L HA -0.138 4.202 4.340 0.000 0.000 0.220 400 L C 2.667 179.560 176.870 0.040 0.000 1.130 400 L CA 0.717 55.590 54.840 0.056 0.000 0.791 400 L CB -0.922 41.157 42.059 0.034 0.000 0.918 400 L HN -0.028 nan 8.230 nan 0.000 0.444 401 M N 0.017 119.632 119.600 0.025 0.000 2.108 401 M HA -0.296 4.184 4.480 0.000 0.000 0.257 401 M C 2.007 178.319 176.300 0.020 0.000 1.071 401 M CA 1.995 57.275 55.300 -0.034 0.000 1.093 401 M CB -0.577 31.937 32.600 -0.145 0.000 1.345 401 M HN 0.186 nan 8.290 nan 0.000 0.403 402 F N 0.869 120.779 119.950 -0.067 0.000 2.075 402 F HA -0.031 4.496 4.527 0.000 0.000 0.297 402 F C -0.912 174.894 175.800 0.010 0.000 1.113 402 F CA 1.337 59.329 58.000 -0.013 0.000 1.218 402 F CB -2.000 37.038 39.000 0.063 0.000 0.984 402 F HN 0.173 nan 8.300 nan 0.000 0.472 403 P HA -0.133 nan 4.420 nan 0.000 0.218 403 P C 1.418 178.624 177.300 -0.156 0.000 1.149 403 P CA 1.714 64.709 63.100 -0.175 0.000 0.817 403 P CB -0.246 31.436 31.700 -0.029 0.000 0.785 404 R N -0.986 119.455 120.500 -0.099 0.000 2.092 404 R HA 0.040 4.380 4.340 0.000 0.000 0.231 404 R C 2.473 178.699 176.300 -0.123 0.000 1.119 404 R CA 1.279 57.324 56.100 -0.093 0.000 0.970 404 R CB -0.660 29.596 30.300 -0.072 0.000 0.864 404 R HN 0.252 nan 8.270 nan 0.000 0.440 405 M N 0.478 119.987 119.600 -0.153 0.000 2.117 405 M HA -0.162 4.318 4.480 0.000 0.000 0.262 405 M C 2.227 178.428 176.300 -0.165 0.000 1.065 405 M CA 1.654 56.858 55.300 -0.160 0.000 1.114 405 M CB -0.229 32.285 32.600 -0.142 0.000 1.361 405 M HN 0.142 nan 8.290 nan 0.000 0.408 406 L N -0.945 120.121 121.223 -0.261 0.000 2.093 406 L HA -0.199 4.141 4.340 0.000 0.000 0.208 406 L C 2.512 179.309 176.870 -0.121 0.000 1.085 406 L CA 0.753 55.458 54.840 -0.225 0.000 0.755 406 L CB -0.480 41.366 42.059 -0.355 0.000 0.904 406 L HN 0.311 nan 8.230 nan 0.000 0.435 407 M N -0.226 119.309 119.600 -0.109 0.000 2.279 407 M HA -0.145 4.335 4.480 0.000 0.000 0.264 407 M C 2.043 178.338 176.300 -0.009 0.000 1.062 407 M CA 1.479 56.746 55.300 -0.054 0.000 1.099 407 M CB -0.359 32.212 32.600 -0.049 0.000 1.394 407 M HN -0.053 nan 8.290 nan 0.000 0.426 408 K N -0.107 120.292 120.400 -0.001 0.000 2.209 408 K HA -0.037 4.283 4.320 0.000 0.000 0.204 408 K C 1.854 178.518 176.600 0.106 0.000 1.048 408 K CA 1.174 57.522 56.287 0.100 0.000 0.940 408 K CB -0.810 31.738 32.500 0.080 0.000 0.729 408 K HN 0.410 nan 8.250 nan 0.000 0.451 409 L N 0.453 121.695 121.223 0.031 0.000 2.201 409 L HA -0.137 4.203 4.340 0.000 0.000 0.212 409 L C 2.268 179.139 176.870 0.001 0.000 1.105 409 L CA 0.483 55.333 54.840 0.015 0.000 0.775 409 L CB -0.529 41.531 42.059 0.003 0.000 0.913 409 L HN -0.148 nan 8.230 nan 0.000 0.440 410 V N -1.084 118.831 119.914 0.001 0.000 2.283 410 V HA -0.229 3.891 4.120 0.000 0.000 0.243 410 V C 2.522 178.609 176.094 -0.012 0.000 1.039 410 V CA 1.960 64.256 62.300 -0.006 0.000 1.016 410 V CB -0.558 31.262 31.823 -0.005 0.000 0.650 410 V HN 0.378 nan 8.190 nan 0.000 0.449 411 S N 0.430 116.136 115.700 0.010 0.000 2.387 411 S HA -0.199 4.271 4.470 0.000 0.000 0.230 411 S C 1.945 176.461 174.600 -0.140 0.000 1.035 411 S CA 1.649 59.842 58.200 -0.012 0.000 1.014 411 S CB -0.520 62.756 63.200 0.128 0.000 0.836 411 S HN 0.453 nan 8.310 nan 0.000 0.466 412 L N 1.053 122.181 121.223 -0.159 0.000 2.079 412 L HA -0.164 4.176 4.340 0.000 0.000 0.210 412 L C 2.748 179.527 176.870 -0.152 0.000 1.081 412 L CA 1.108 55.805 54.840 -0.238 0.000 0.752 412 L CB -0.485 41.481 42.059 -0.155 0.000 0.896 412 L HN 0.227 nan 8.230 nan 0.000 0.433 413 R N -0.602 119.848 120.500 -0.083 0.000 2.096 413 R HA -0.102 4.238 4.340 0.000 0.000 0.235 413 R C 2.187 178.456 176.300 -0.052 0.000 1.127 413 R CA 1.663 57.733 56.100 -0.050 0.000 0.968 413 R CB -1.333 28.952 30.300 -0.025 0.000 0.861 413 R HN 0.351 nan 8.270 nan 0.000 0.440 414 T N 2.142 116.657 114.554 -0.065 0.000 2.737 414 T HA -0.001 4.349 4.350 0.000 0.000 0.265 414 T C 2.075 176.731 174.700 -0.073 0.000 1.038 414 T CA 0.912 62.978 62.100 -0.056 0.000 1.144 414 T CB -0.168 68.669 68.868 -0.052 0.000 0.866 414 T HN 0.114 nan 8.240 nan 0.000 0.434 415 L N 0.855 121.994 121.223 -0.139 0.000 2.131 415 L HA -0.095 4.245 4.340 0.000 0.000 0.210 415 L C 2.841 179.660 176.870 -0.085 0.000 1.092 415 L CA 0.912 55.648 54.840 -0.173 0.000 0.759 415 L CB -0.603 41.240 42.059 -0.360 0.000 0.903 415 L HN 0.270 nan 8.230 nan 0.000 0.435 416 S N -0.896 114.755 115.700 -0.081 0.000 2.368 416 S HA -0.217 4.253 4.470 0.000 0.000 0.225 416 S C 2.313 176.937 174.600 0.040 0.000 1.030 416 S CA 1.758 59.944 58.200 -0.022 0.000 0.999 416 S CB -0.127 63.057 63.200 -0.027 0.000 0.844 416 S HN 0.413 nan 8.310 nan 0.000 0.459 417 S N 0.110 115.819 115.700 0.013 0.000 2.368 417 S HA -0.064 4.406 4.470 0.000 0.000 0.225 417 S C 1.828 176.447 174.600 0.031 0.000 1.030 417 S CA 1.451 59.661 58.200 0.017 0.000 0.999 417 S CB -0.494 62.705 63.200 -0.001 0.000 0.844 417 S HN 0.398 nan 8.310 nan 0.000 0.459 418 V N 2.286 122.227 119.914 0.045 0.000 2.407 418 V HA -0.168 3.952 4.120 0.000 0.000 0.248 418 V C 2.456 178.666 176.094 0.193 0.000 1.055 418 V CA 2.148 64.504 62.300 0.094 0.000 1.049 418 V CB -0.928 30.938 31.823 0.071 0.000 0.662 418 V HN 0.691 nan 8.190 nan 0.000 0.455 419 H N 0.978 120.123 119.070 0.126 0.000 2.357 419 H HA -0.143 4.413 4.556 0.000 0.000 0.301 419 H C 2.504 177.762 175.328 -0.117 0.000 1.082 419 H CA 2.077 58.187 56.048 0.103 0.000 1.342 419 H CB 0.018 29.782 29.762 0.004 0.000 1.389 419 H HN 0.571 nan 8.280 nan 0.000 0.511 420 S N 0.219 115.836 115.700 -0.137 0.000 2.399 420 S HA -0.140 4.330 4.470 0.000 0.000 0.231 420 S C 1.889 176.413 174.600 -0.126 0.000 1.022 420 S CA 1.310 59.410 58.200 -0.166 0.000 0.983 420 S CB -0.289 62.907 63.200 -0.007 0.000 0.803 420 S HN 0.543 nan 8.310 nan 0.000 0.480 421 E N 0.824 120.979 120.200 -0.075 0.000 2.110 421 E HA -0.177 4.173 4.350 0.000 0.000 0.193 421 E C 2.221 178.791 176.600 -0.050 0.000 0.988 421 E CA 1.246 57.627 56.400 -0.032 0.000 0.804 421 E CB -0.217 29.476 29.700 -0.012 0.000 0.745 421 E HN 0.628 nan 8.360 nan 0.000 0.458 422 Q N 0.683 120.369 119.800 -0.190 0.000 2.119 422 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 422 Q C 1.979 177.781 176.000 -0.330 0.000 0.972 422 Q CA 1.218 56.819 55.803 -0.336 0.000 0.847 422 Q CB -0.081 28.181 28.738 -0.792 0.000 0.903 422 Q HN 0.131 nan 8.270 nan 0.000 0.433 423 V N 0.489 120.178 119.914 -0.375 0.000 2.343 423 V HA -0.196 3.924 4.120 0.000 0.000 0.247 423 V C 1.998 178.048 176.094 -0.074 0.000 1.051 423 V CA 1.883 64.044 62.300 -0.230 0.000 1.036 423 V CB -0.782 30.915 31.823 -0.209 0.000 0.654 423 V HN 0.462 nan 8.190 nan 0.000 0.451 424 F N 1.511 121.378 119.950 -0.139 0.000 2.134 424 F HA -0.143 4.384 4.527 0.000 0.000 0.299 424 F C 2.302 178.047 175.800 -0.092 0.000 1.097 424 F CA 1.475 59.423 58.000 -0.087 0.000 1.264 424 F CB -0.433 38.526 39.000 -0.068 0.000 1.001 424 F HN 0.075 nan 8.300 nan 0.000 0.479 425 A N 0.621 123.464 122.820 0.037 0.000 1.940 425 A HA -0.154 4.167 4.320 0.000 0.000 0.219 425 A C 2.278 179.752 177.584 -0.183 0.000 1.176 425 A CA 1.770 53.779 52.037 -0.046 0.000 0.631 425 A CB -1.175 17.822 19.000 -0.005 0.000 0.814 425 A HN 0.522 nan 8.150 nan 0.000 0.446 426 L N -1.132 119.967 121.223 -0.205 0.000 2.093 426 L HA -0.182 4.158 4.340 0.000 0.000 0.208 426 L C 2.821 179.528 176.870 -0.272 0.000 1.085 426 L CA 1.228 55.913 54.840 -0.258 0.000 0.755 426 L CB -0.489 41.418 42.059 -0.253 0.000 0.904 426 L HN 0.390 nan 8.230 nan 0.000 0.435 427 R N -0.266 120.058 120.500 -0.294 0.000 2.105 427 R HA -0.175 4.165 4.340 0.000 0.000 0.239 427 R C 1.910 178.025 176.300 -0.308 0.000 1.135 427 R CA 1.016 56.931 56.100 -0.308 0.000 0.967 427 R CB -0.436 29.624 30.300 -0.400 0.000 0.861 427 R HN 0.186 nan 8.270 nan 0.000 0.442 428 L N 1.224 122.235 121.223 -0.353 0.000 2.642 428 L HA -0.113 4.227 4.340 0.000 0.000 0.236 428 L C 0.939 177.708 176.870 -0.170 0.000 1.169 428 L CA 1.488 56.182 54.840 -0.243 0.000 0.851 428 L CB -0.777 41.166 42.059 -0.194 0.000 0.968 428 L HN 0.219 nan 8.230 nan 0.000 0.453 429 Q N -1.565 118.122 119.800 -0.188 0.000 3.207 429 Q HA 0.146 4.486 4.340 0.000 0.000 0.224 429 Q C 0.971 176.876 176.000 -0.159 0.000 1.062 429 Q CA -0.179 55.525 55.803 -0.165 0.000 0.789 429 Q CB 0.128 28.751 28.738 -0.193 0.000 2.631 429 Q HN 0.145 nan 8.270 nan 0.000 0.409 430 D N 0.699 121.004 120.400 -0.159 0.000 2.137 430 D HA -0.105 4.535 4.640 0.000 0.000 0.202 430 D C -0.229 175.980 176.300 -0.152 0.000 0.970 430 D CA 0.661 54.585 54.000 -0.126 0.000 0.837 430 D CB 0.019 40.764 40.800 -0.091 0.000 0.981 430 D HN 0.201 nan 8.370 nan 0.000 0.475 431 K N 2.555 122.776 120.400 -0.298 0.000 2.036 431 K HA -0.008 4.312 4.320 0.000 0.000 0.246 431 K C 0.106 176.633 176.600 -0.121 0.000 1.189 431 K CA 0.487 56.511 56.287 -0.437 0.000 1.255 431 K CB -0.512 31.192 32.500 -1.326 0.000 0.909 431 K HN 0.379 nan 8.250 nan 0.000 0.382 432 K N 2.364 122.796 120.400 0.054 0.000 2.144 432 K HA 0.327 4.647 4.320 0.000 0.000 0.270 432 K C 0.383 177.127 176.600 0.241 0.000 1.005 432 K CA -0.729 55.618 56.287 0.100 0.000 0.932 432 K CB 0.950 33.486 32.500 0.059 0.000 1.021 432 K HN 0.266 nan 8.250 nan 0.000 0.462 433 L N 4.080 125.426 121.223 0.205 0.000 2.349 433 L HA 0.222 4.562 4.340 0.000 0.000 0.275 433 L C -1.746 175.193 176.870 0.115 0.000 1.115 433 L CA -2.083 52.883 54.840 0.209 0.000 0.820 433 L CB 0.448 42.638 42.059 0.219 0.000 1.135 433 L HN 0.445 nan 8.230 nan 0.000 0.445 434 P HA 0.013 nan 4.420 nan 0.000 0.267 434 P C -2.126 175.178 177.300 0.007 0.000 1.201 434 P CA -1.107 62.008 63.100 0.025 0.000 0.775 434 P CB -0.088 31.606 31.700 -0.010 0.000 0.854 435 P HA -0.193 nan 4.420 nan 0.000 0.217 435 P C 1.565 178.839 177.300 -0.043 0.000 1.151 435 P CA 1.171 64.263 63.100 -0.014 0.000 0.849 435 P CB -0.022 31.670 31.700 -0.014 0.000 0.787 436 L N -0.604 120.578 121.223 -0.069 0.000 2.023 436 L HA -0.062 4.278 4.340 0.000 0.000 0.205 436 L C 2.538 179.293 176.870 -0.191 0.000 1.073 436 L CA 1.590 56.360 54.840 -0.118 0.000 0.745 436 L CB -1.402 40.581 42.059 -0.127 0.000 0.900 436 L HN -0.207 nan 8.230 nan 0.000 0.435 437 L N -0.829 120.276 121.223 -0.197 0.000 2.191 437 L HA -0.179 4.161 4.340 0.000 0.000 0.212 437 L C 2.708 179.515 176.870 -0.105 0.000 1.103 437 L CA 1.288 55.955 54.840 -0.288 0.000 0.769 437 L CB -0.941 41.080 42.059 -0.065 0.000 0.908 437 L HN 0.432 nan 8.230 nan 0.000 0.438 438 S N 0.679 116.367 115.700 -0.019 0.000 2.348 438 S HA -0.240 4.230 4.470 0.000 0.000 0.221 438 S C 1.912 176.524 174.600 0.019 0.000 1.033 438 S CA 1.848 60.073 58.200 0.041 0.000 1.010 438 S CB -0.120 63.100 63.200 0.033 0.000 0.891 438 S HN 0.699 nan 8.310 nan 0.000 0.442 439 E N 0.380 120.560 120.200 -0.034 0.000 2.208 439 E HA -0.053 4.297 4.350 0.000 0.000 0.193 439 E C 2.068 178.637 176.600 -0.052 0.000 0.988 439 E CA 1.091 57.474 56.400 -0.029 0.000 0.828 439 E CB -0.443 29.236 29.700 -0.035 0.000 0.763 439 E HN 0.610 nan 8.360 nan 0.000 0.478 440 I N -0.255 120.215 120.570 -0.167 0.000 2.202 440 I HA -0.173 3.997 4.170 0.000 0.000 0.242 440 I C 1.839 177.924 176.117 -0.052 0.000 1.091 440 I CA 1.141 62.276 61.300 -0.274 0.000 1.368 440 I CB -0.265 37.286 38.000 -0.749 0.000 1.058 440 I HN 0.265 nan 8.210 nan 0.000 0.410 441 W N 0.253 121.594 121.300 0.070 0.000 2.777 441 W HA 0.100 4.760 4.660 0.000 0.000 0.260 441 W C 2.174 178.735 176.519 0.070 0.000 1.194 441 W CA -0.289 57.115 57.345 0.100 0.000 1.447 441 W CB -1.043 28.519 29.460 0.169 0.000 1.009 441 W HN 0.059 nan 8.180 nan 0.000 0.613 442 D N 0.782 121.342 120.400 0.267 0.000 2.157 442 D HA -0.086 4.555 4.640 0.000 0.000 0.197 442 D C 0.894 177.279 176.300 0.142 0.000 0.995 442 D CA 2.674 56.777 54.000 0.172 0.000 0.860 442 D CB -0.232 40.638 40.800 0.118 0.000 1.016 442 D HN -0.031 nan 8.370 nan 0.000 0.452 443 V N 0.000 119.980 119.914 0.109 0.000 2.409 443 V HA 0.000 4.120 4.120 0.000 0.000 0.244 443 V CA 0.000 62.352 62.300 0.087 0.000 1.235 443 V CB 0.000 31.870 31.823 0.079 0.000 1.184 443 V HN 0.000 nan 8.190 nan 0.000 0.556