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 1zxc_1_A DATA FIRST_RESID 217 DATA SEQUENCE DPDPMKNTcK LLVVADHRFY RYMGRGEEST TTNYLIELID RVDDIYRNTA DATA SEQUENCE WDNAGFKGYG IQIEQIRILK SPQEVKPGEK HYNMAKSYPN EEKDAWDVKM DATA SEQUENCE LLEQFSFDIA EEASKVcLAH LFTYQDFDMG TLGLAYVGSP RANSHGGVcP DATA SEQUENCE KAYYSPVGKK NIYLNSGLTS TKNYGKTILT KEADLVTTHE LGHNFGAEHD DATA SEQUENCE PDGLAEcAPN EDQGGKYVMY PIAVSGDHEN NKMFSQcSKQ SIYKTIESKA DATA SEQUENCE QEcFQERSN 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 217 D HA 0.000 nan 4.640 nan 0.000 0.175 217 D C 0.000 176.411 176.300 0.185 0.000 2.045 217 D CA 0.000 54.146 54.000 0.243 0.000 0.868 217 D CB 0.000 40.881 40.800 0.135 0.000 0.688 218 P HA 0.215 nan 4.420 nan 0.000 0.269 218 P C -0.601 176.675 177.300 -0.039 0.000 1.215 218 P CA -0.203 62.840 63.100 -0.095 0.000 0.780 218 P CB 0.573 32.017 31.700 -0.427 0.000 0.898 219 D N 2.198 122.598 120.400 0.000 0.000 2.347 219 D HA 0.139 4.779 4.640 -0.000 0.000 0.235 219 D C -1.699 174.585 176.300 -0.027 0.000 1.149 219 D CA -2.273 51.737 54.000 0.016 0.000 0.850 219 D CB 0.997 41.835 40.800 0.064 0.000 1.061 219 D HN 0.046 nan 8.370 nan 0.000 0.487 220 P HA -0.122 nan 4.420 nan 0.000 0.218 220 P C 1.382 178.676 177.300 -0.011 0.000 1.146 220 P CA 1.042 64.117 63.100 -0.043 0.000 0.813 220 P CB 0.189 31.872 31.700 -0.028 0.000 0.778 221 M N -1.762 117.846 119.600 0.013 0.000 2.541 221 M HA 0.031 4.511 4.480 -0.000 0.000 0.252 221 M C 0.401 176.741 176.300 0.066 0.000 1.125 221 M CA 1.205 56.524 55.300 0.032 0.000 1.091 221 M CB -0.269 32.348 32.600 0.029 0.000 1.420 221 M HN -0.146 nan 8.290 nan 0.000 0.486 222 K N 1.008 121.464 120.400 0.094 0.000 3.084 222 K HA 0.270 4.589 4.320 -0.000 0.000 0.172 222 K C -0.022 176.774 176.600 0.326 0.000 1.078 222 K CA 0.043 56.444 56.287 0.191 0.000 0.875 222 K CB -0.213 32.375 32.500 0.148 0.000 1.064 222 K HN 0.487 nan 8.250 nan 0.000 0.597 223 N N -1.455 117.399 118.700 0.256 0.000 2.143 223 N HA 0.035 4.775 4.740 -0.000 0.000 0.222 223 N C -0.669 175.006 175.510 0.275 0.000 1.264 223 N CA -0.405 52.773 53.050 0.215 0.000 0.897 223 N CB 0.875 39.249 38.487 -0.189 0.000 1.092 223 N HN -0.191 nan 8.380 nan 0.000 0.516 224 T N 0.607 115.238 114.554 0.128 0.000 2.921 224 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 224 T C -1.312 173.124 174.700 -0.440 0.000 1.013 224 T CA -0.515 61.520 62.100 -0.108 0.000 0.990 224 T CB 1.882 70.725 68.868 -0.043 0.000 1.023 224 T HN 0.194 nan 8.240 nan 0.000 0.447 225 c N 5.513 123.737 118.600 -0.627 0.000 2.281 225 c HA 0.438 5.008 4.570 -0.000 0.000 0.336 225 c C 0.162 174.114 174.090 -0.228 0.000 1.217 225 c CA -0.833 55.132 56.329 -0.605 0.000 1.730 225 c CB -1.246 40.928 42.510 -0.560 0.000 2.338 225 c HN 0.626 nan 8.230 nan 0.000 0.521 226 K N 6.583 126.893 120.400 -0.151 0.000 2.234 226 K HA 0.426 4.746 4.320 -0.000 0.000 0.282 226 K C -0.313 176.267 176.600 -0.033 0.000 1.039 226 K CA 0.016 56.263 56.287 -0.068 0.000 0.928 226 K CB 1.059 33.533 32.500 -0.044 0.000 1.039 226 K HN 0.708 nan 8.250 nan 0.000 0.470 227 L N 3.062 124.283 121.223 -0.003 0.000 2.343 227 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 227 L C -0.014 176.888 176.870 0.055 0.000 1.056 227 L CA -1.340 53.524 54.840 0.040 0.000 0.804 227 L CB 0.887 42.988 42.059 0.069 0.000 1.203 227 L HN 0.312 nan 8.230 nan 0.000 0.440 228 L N 3.412 124.683 121.223 0.079 0.000 2.264 228 L HA 0.461 4.800 4.340 -0.000 0.000 0.289 228 L C -0.595 176.382 176.870 0.180 0.000 1.044 228 L CA -0.022 54.879 54.840 0.101 0.000 0.807 228 L CB 1.408 43.509 42.059 0.070 0.000 1.192 228 L HN 0.248 nan 8.230 nan 0.000 0.425 229 V N 6.223 126.246 119.914 0.181 0.000 2.384 229 V HA 0.511 4.631 4.120 -0.000 0.000 0.287 229 V C -0.372 175.861 176.094 0.231 0.000 1.020 229 V CA -0.616 61.840 62.300 0.260 0.000 0.850 229 V CB 1.823 33.775 31.823 0.216 0.000 0.987 229 V HN 0.551 nan 8.190 nan 0.000 0.436 230 V N 4.075 124.157 119.914 0.281 0.000 2.417 230 V HA 0.770 4.890 4.120 -0.000 0.000 0.291 230 V C 0.328 176.533 176.094 0.185 0.000 1.024 230 V CA -0.601 61.847 62.300 0.247 0.000 0.861 230 V CB 1.716 33.766 31.823 0.378 0.000 0.985 230 V HN 0.941 nan 8.190 nan 0.000 0.436 231 A N 3.829 126.725 122.820 0.127 0.000 2.258 231 A HA 0.697 5.017 4.320 -0.000 0.000 0.316 231 A C -0.125 177.573 177.584 0.190 0.000 1.279 231 A CA -0.667 51.413 52.037 0.072 0.000 0.876 231 A CB 0.365 19.368 19.000 0.006 0.000 1.170 231 A HN 0.908 nan 8.150 nan 0.000 0.520 232 D N 1.563 122.094 120.400 0.219 0.000 2.433 232 D HA -0.015 4.625 4.640 -0.000 0.000 0.255 232 D C 1.338 177.753 176.300 0.192 0.000 1.226 232 D CA 0.018 54.153 54.000 0.225 0.000 1.015 232 D CB 0.077 41.004 40.800 0.212 0.000 1.091 232 D HN 0.702 nan 8.370 nan 0.000 0.527 233 H N -0.063 119.115 119.070 0.181 0.000 2.457 233 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 233 H C 1.293 176.746 175.328 0.209 0.000 1.092 233 H CA 1.057 57.214 56.048 0.181 0.000 1.309 233 H CB -0.033 29.794 29.762 0.108 0.000 1.382 233 H HN 0.360 nan 8.280 nan 0.000 0.535 234 R N -0.300 119.978 120.500 -0.369 0.000 2.066 234 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 234 R C 2.343 178.715 176.300 0.119 0.000 1.131 234 R CA 1.366 57.422 56.100 -0.074 0.000 0.955 234 R CB -0.556 29.743 30.300 -0.001 0.000 0.851 234 R HN 0.254 nan 8.270 nan 0.000 0.432 235 F N 1.064 121.049 119.950 0.060 0.000 2.102 235 F HA -0.265 4.261 4.527 -0.000 0.000 0.298 235 F C 2.377 178.150 175.800 -0.045 0.000 1.105 235 F CA 1.335 59.363 58.000 0.046 0.000 1.239 235 F CB -0.575 38.494 39.000 0.116 0.000 0.991 235 F HN -0.032 nan 8.300 nan 0.000 0.474 236 Y N 1.389 121.805 120.300 0.193 0.000 2.102 236 Y HA -0.331 4.218 4.550 -0.000 0.000 0.280 236 Y C 2.529 178.352 175.900 -0.127 0.000 1.178 236 Y CA 2.371 60.508 58.100 0.062 0.000 1.146 236 Y CB -0.646 37.861 38.460 0.079 0.000 0.968 236 Y HN 0.020 nan 8.280 nan 0.000 0.504 237 R N -1.638 118.642 120.500 -0.367 0.000 2.073 237 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 237 R C 1.930 177.814 176.300 -0.692 0.000 1.120 237 R CA 1.979 57.679 56.100 -0.666 0.000 0.967 237 R CB -0.480 29.351 30.300 -0.782 0.000 0.862 237 R HN 0.478 nan 8.270 nan 0.000 0.436 238 Y N -1.739 118.297 120.300 -0.439 0.000 2.507 238 Y HA 0.155 4.705 4.550 -0.000 0.000 0.263 238 Y C 2.096 177.490 175.900 -0.843 0.000 1.093 238 Y CA -0.251 57.450 58.100 -0.663 0.000 1.285 238 Y CB 0.507 38.402 38.460 -0.942 0.000 1.115 238 Y HN -0.080 nan 8.280 nan 0.000 0.533 239 M N -1.461 117.667 119.600 -0.787 0.000 2.730 239 M HA 0.265 4.745 4.480 -0.000 0.000 0.258 239 M C 1.944 177.852 176.300 -0.653 0.000 1.279 239 M CA 0.772 55.500 55.300 -0.953 0.000 1.183 239 M CB -0.703 30.783 32.600 -1.858 0.000 1.291 239 M HN 0.214 nan 8.290 nan 0.000 0.518 240 G N -0.426 108.080 108.800 -0.490 0.000 3.088 240 G HA2 0.002 3.962 3.960 -0.000 0.000 0.217 240 G HA3 0.002 3.962 3.960 -0.000 0.000 0.217 240 G C 0.542 175.258 174.900 -0.307 0.000 1.159 240 G CA -0.156 44.780 45.100 -0.273 0.000 0.760 240 G HN 0.298 nan 8.290 nan 0.000 0.550 241 R N -0.834 119.449 120.500 -0.361 0.000 3.741 241 R HA -0.197 4.143 4.340 -0.000 0.000 0.292 241 R C 1.549 177.621 176.300 -0.381 0.000 1.176 241 R CA 0.942 56.858 56.100 -0.308 0.000 0.794 241 R CB -2.212 27.974 30.300 -0.189 0.000 1.213 241 R HN 1.356 nan 8.270 nan 0.000 0.494 242 G N -0.629 107.753 108.800 -0.698 0.000 2.148 242 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 242 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 242 G C -0.141 174.441 174.900 -0.530 0.000 0.981 242 G CA 0.668 45.222 45.100 -0.910 0.000 0.670 242 G HN 0.472 nan 8.290 nan 0.000 0.528 243 E N -0.545 119.449 120.200 -0.344 0.000 2.176 243 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 243 E C 0.879 177.579 176.600 0.167 0.000 0.893 243 E CA -0.588 55.806 56.400 -0.009 0.000 0.761 243 E CB 1.580 31.262 29.700 -0.030 0.000 1.133 243 E HN 0.274 nan 8.360 nan 0.000 0.409 244 E N 1.784 122.149 120.200 0.275 0.000 2.072 244 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 244 E C 1.616 178.307 176.600 0.153 0.000 0.982 244 E CA 1.470 58.024 56.400 0.256 0.000 0.803 244 E CB 0.254 30.051 29.700 0.161 0.000 0.755 244 E HN 0.556 nan 8.360 nan 0.000 0.453 245 S N -0.075 115.688 115.700 0.105 0.000 2.345 245 S HA -0.150 4.320 4.470 -0.000 0.000 0.220 245 S C 2.145 176.794 174.600 0.082 0.000 1.031 245 S CA 1.647 59.893 58.200 0.077 0.000 0.996 245 S CB -0.924 62.309 63.200 0.054 0.000 0.882 245 S HN 0.160 nan 8.310 nan 0.000 0.445 246 T N 2.580 117.177 114.554 0.071 0.000 2.624 246 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 246 T C 2.037 176.813 174.700 0.127 0.000 1.041 246 T CA 2.217 64.361 62.100 0.072 0.000 1.159 246 T CB -1.346 67.532 68.868 0.017 0.000 0.863 246 T HN 0.631 nan 8.240 nan 0.000 0.434 247 T N 1.799 116.440 114.554 0.144 0.000 2.708 247 T HA -0.129 4.220 4.350 -0.000 0.000 0.266 247 T C 2.312 177.140 174.700 0.213 0.000 1.037 247 T CA 1.738 63.978 62.100 0.233 0.000 1.146 247 T CB -0.873 68.181 68.868 0.310 0.000 0.865 247 T HN 0.415 nan 8.240 nan 0.000 0.435 248 T N 2.735 117.376 114.554 0.145 0.000 2.652 248 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 248 T C 2.087 176.835 174.700 0.080 0.000 1.039 248 T CA 1.305 63.459 62.100 0.090 0.000 1.153 248 T CB -0.517 68.394 68.868 0.073 0.000 0.863 248 T HN 0.309 nan 8.240 nan 0.000 0.428 249 N N 0.455 119.208 118.700 0.089 0.000 2.061 249 N HA -0.116 4.624 4.740 -0.000 0.000 0.193 249 N C 1.550 177.111 175.510 0.085 0.000 1.030 249 N CA 1.239 54.331 53.050 0.069 0.000 0.856 249 N CB -0.776 37.749 38.487 0.063 0.000 1.023 249 N HN 0.501 nan 8.380 nan 0.000 0.424 250 Y N 1.533 121.851 120.300 0.030 0.000 2.081 250 Y HA -0.184 4.366 4.550 -0.000 0.000 0.280 250 Y C 2.209 178.103 175.900 -0.011 0.000 1.163 250 Y CA 1.651 59.775 58.100 0.040 0.000 1.135 250 Y CB -0.331 38.197 38.460 0.114 0.000 0.970 250 Y HN 0.006 nan 8.280 nan 0.000 0.498 251 L N -0.724 120.580 121.223 0.135 0.000 2.156 251 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 251 L C 2.356 179.158 176.870 -0.114 0.000 1.095 251 L CA 0.911 55.679 54.840 -0.120 0.000 0.770 251 L CB -0.490 41.380 42.059 -0.316 0.000 0.914 251 L HN 0.287 nan 8.230 nan 0.000 0.439 252 I N -0.073 120.466 120.570 -0.052 0.000 2.163 252 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 252 I C 2.579 178.662 176.117 -0.058 0.000 1.085 252 I CA 1.444 62.721 61.300 -0.039 0.000 1.347 252 I CB -0.274 37.718 38.000 -0.014 0.000 1.044 252 I HN 0.298 nan 8.210 nan 0.000 0.408 253 E N 0.646 120.795 120.200 -0.086 0.000 2.031 253 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 253 E C 2.253 178.772 176.600 -0.134 0.000 0.994 253 E CA 1.310 57.641 56.400 -0.115 0.000 0.800 253 E CB -0.316 29.288 29.700 -0.160 0.000 0.752 253 E HN 0.424 nan 8.360 nan 0.000 0.447 254 L N 1.225 122.327 121.223 -0.203 0.000 1.978 254 L HA -0.248 4.092 4.340 -0.000 0.000 0.218 254 L C 2.355 179.204 176.870 -0.035 0.000 1.075 254 L CA 1.428 56.185 54.840 -0.139 0.000 0.767 254 L CB -0.236 41.749 42.059 -0.123 0.000 0.890 254 L HN 0.129 nan 8.230 nan 0.000 0.434 255 I N 0.017 120.569 120.570 -0.030 0.000 2.286 255 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 255 I C 2.244 178.367 176.117 0.009 0.000 1.115 255 I CA 1.831 63.136 61.300 0.009 0.000 1.392 255 I CB -1.466 36.536 38.000 0.003 0.000 1.065 255 I HN 0.492 nan 8.210 nan 0.000 0.418 256 D N 0.901 121.295 120.400 -0.009 0.000 2.123 256 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 256 D C 2.338 178.648 176.300 0.016 0.000 0.992 256 D CA 1.426 55.425 54.000 -0.001 0.000 0.833 256 D CB 0.096 40.888 40.800 -0.014 0.000 0.954 256 D HN 0.218 nan 8.370 nan 0.000 0.455 257 R N -0.448 120.056 120.500 0.007 0.000 2.115 257 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 257 R C 2.364 178.703 176.300 0.064 0.000 1.100 257 R CA 0.646 56.759 56.100 0.021 0.000 0.980 257 R CB -0.075 30.224 30.300 -0.003 0.000 0.875 257 R HN 0.158 nan 8.270 nan 0.000 0.445 258 V N 1.367 121.335 119.914 0.090 0.000 2.358 258 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 258 V C 1.844 178.089 176.094 0.252 0.000 1.047 258 V CA 2.091 64.496 62.300 0.175 0.000 1.035 258 V CB -0.454 31.470 31.823 0.169 0.000 0.658 258 V HN 0.270 nan 8.190 nan 0.000 0.452 259 D N 0.230 120.719 120.400 0.148 0.000 2.149 259 D HA -0.214 4.425 4.640 -0.000 0.000 0.198 259 D C 1.764 178.158 176.300 0.156 0.000 0.990 259 D CA 1.426 55.511 54.000 0.141 0.000 0.839 259 D CB -0.148 40.688 40.800 0.060 0.000 0.948 259 D HN 0.415 nan 8.370 nan 0.000 0.460 260 D N -0.171 120.292 120.400 0.105 0.000 2.123 260 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 260 D C 2.270 178.623 176.300 0.088 0.000 0.992 260 D CA 0.697 54.743 54.000 0.076 0.000 0.833 260 D CB -0.241 40.585 40.800 0.042 0.000 0.954 260 D HN 0.403 nan 8.370 nan 0.000 0.455 261 I N -0.132 120.505 120.570 0.112 0.000 2.142 261 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 261 I C 2.269 178.426 176.117 0.067 0.000 1.078 261 I CA 1.062 62.401 61.300 0.064 0.000 1.343 261 I CB -0.371 37.651 38.000 0.037 0.000 1.046 261 I HN -0.017 nan 8.210 nan 0.000 0.405 262 Y N 0.588 120.974 120.300 0.144 0.000 2.070 262 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 262 Y C 2.867 178.865 175.900 0.163 0.000 1.148 262 Y CA 1.655 59.873 58.100 0.197 0.000 1.125 262 Y CB -0.477 38.063 38.460 0.134 0.000 0.975 262 Y HN -0.008 nan 8.280 nan 0.000 0.492 263 R N 0.393 121.065 120.500 0.287 0.000 2.105 263 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 263 R C 1.156 177.509 176.300 0.088 0.000 1.135 263 R CA 1.658 57.870 56.100 0.187 0.000 0.967 263 R CB -0.220 30.151 30.300 0.118 0.000 0.861 263 R HN 0.376 nan 8.270 nan 0.000 0.442 264 N N 0.022 118.744 118.700 0.037 0.000 2.398 264 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 264 N C -0.442 175.000 175.510 -0.114 0.000 1.122 264 N CA 0.435 53.470 53.050 -0.026 0.000 0.866 264 N CB 0.656 39.133 38.487 -0.016 0.000 0.970 264 N HN 0.063 nan 8.380 nan 0.000 0.462 265 T N 1.015 115.436 114.554 -0.222 0.000 2.780 265 T HA 0.411 4.761 4.350 -0.000 0.000 0.294 265 T C 0.190 174.502 174.700 -0.647 0.000 0.949 265 T CA -0.521 61.258 62.100 -0.535 0.000 1.074 265 T CB 1.500 69.771 68.868 -0.996 0.000 0.910 265 T HN 0.069 nan 8.240 nan 0.000 0.501 266 A N 3.275 125.827 122.820 -0.446 0.000 2.316 266 A HA 0.381 4.701 4.320 -0.000 0.000 0.311 266 A C 0.546 177.957 177.584 -0.289 0.000 1.339 266 A CA -0.804 51.074 52.037 -0.265 0.000 0.960 266 A CB -0.109 18.825 19.000 -0.109 0.000 1.152 266 A HN 1.108 nan 8.150 nan 0.000 0.547 267 W N 1.091 122.453 121.300 0.104 0.000 2.467 267 W HA -0.046 4.614 4.660 -0.000 0.000 0.275 267 W C 1.126 177.466 176.519 -0.299 0.000 1.239 267 W CA 1.022 58.370 57.345 0.005 0.000 1.266 267 W CB 0.215 29.803 29.460 0.214 0.000 1.112 267 W HN 0.811 nan 8.180 nan 0.000 0.576 268 D N -1.105 119.156 120.400 -0.232 0.000 2.388 268 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 268 D C 0.356 176.558 176.300 -0.163 0.000 1.133 268 D CA 0.085 53.828 54.000 -0.429 0.000 0.831 268 D CB -1.088 39.315 40.800 -0.661 0.000 0.962 268 D HN 0.044 nan 8.370 nan 0.000 0.502 269 N N -0.652 117.988 118.700 -0.099 0.000 2.753 269 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 269 N C 0.330 175.818 175.510 -0.037 0.000 1.097 269 N CA 1.148 54.159 53.050 -0.067 0.000 0.786 269 N CB -1.133 37.321 38.487 -0.057 0.000 1.137 269 N HN 0.577 nan 8.380 nan 0.000 0.566 270 A N -0.358 122.453 122.820 -0.015 0.000 2.597 270 A HA 0.731 5.051 4.320 -0.000 0.000 0.191 270 A C 1.418 179.032 177.584 0.050 0.000 1.336 270 A CA 0.612 52.658 52.037 0.015 0.000 1.516 270 A CB -0.499 18.514 19.000 0.022 0.000 1.849 270 A HN 0.175 nan 8.150 nan 0.000 0.640 271 G N -1.119 107.740 108.800 0.097 0.000 3.126 271 G HA2 0.329 4.288 3.960 -0.000 0.000 0.224 271 G HA3 0.329 4.288 3.960 -0.000 0.000 0.224 271 G C -0.177 174.850 174.900 0.213 0.000 1.142 271 G CA 0.025 45.198 45.100 0.122 0.000 0.759 271 G HN 0.238 nan 8.290 nan 0.000 0.550 272 F N 3.038 123.056 119.950 0.113 0.000 2.661 272 F HA 0.378 4.905 4.527 -0.000 0.000 0.356 272 F C 0.967 176.990 175.800 0.372 0.000 1.244 272 F CA -0.734 57.435 58.000 0.281 0.000 1.290 272 F CB -0.258 38.904 39.000 0.270 0.000 1.677 272 F HN 0.113 nan 8.300 nan 0.000 0.649 273 K N 0.008 120.519 120.400 0.184 0.000 2.399 273 K HA 0.841 5.161 4.320 -0.000 0.000 0.260 273 K C 0.500 177.099 176.600 -0.002 0.000 1.049 273 K CA -0.627 55.749 56.287 0.148 0.000 0.890 273 K CB 1.477 33.999 32.500 0.036 0.000 1.430 273 K HN 0.184 nan 8.250 nan 0.000 0.459 274 G N -0.824 107.997 108.800 0.034 0.000 2.194 274 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 274 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 274 G C -0.721 174.157 174.900 -0.036 0.000 0.987 274 G CA 0.091 45.155 45.100 -0.059 0.000 0.635 274 G HN 0.478 nan 8.290 nan 0.000 0.520 275 Y N 1.335 121.789 120.300 0.256 0.000 2.402 275 Y HA 0.485 5.034 4.550 -0.000 0.000 0.333 275 Y C 1.227 177.337 175.900 0.349 0.000 1.076 275 Y CA 0.916 59.226 58.100 0.350 0.000 1.299 275 Y CB 1.427 40.203 38.460 0.527 0.000 1.197 275 Y HN 0.406 nan 8.280 nan 0.000 0.517 276 G N 2.376 111.375 108.800 0.332 0.000 2.911 276 G HA2 0.687 4.647 3.960 -0.000 0.000 0.299 276 G HA3 0.687 4.647 3.960 -0.000 0.000 0.299 276 G C -1.589 173.310 174.900 -0.002 0.000 1.283 276 G CA -1.063 44.137 45.100 0.166 0.000 0.805 276 G HN 0.645 nan 8.290 nan 0.000 0.548 277 I N -2.625 117.901 120.570 -0.074 0.000 2.545 277 I HA 0.758 4.927 4.170 -0.000 0.000 0.292 277 I C -0.965 175.118 176.117 -0.056 0.000 1.040 277 I CA -0.862 60.370 61.300 -0.112 0.000 1.068 277 I CB 2.356 40.236 38.000 -0.199 0.000 1.251 277 I HN 0.373 nan 8.210 nan 0.000 0.424 278 Q N 4.972 124.742 119.800 -0.051 0.000 2.359 278 Q HA 0.579 4.918 4.340 -0.000 0.000 0.274 278 Q C -1.172 174.819 176.000 -0.015 0.000 1.074 278 Q CA -0.916 54.871 55.803 -0.026 0.000 0.810 278 Q CB 3.471 32.197 28.738 -0.021 0.000 1.342 278 Q HN 0.663 nan 8.270 nan 0.000 0.427 279 I N 2.218 122.787 120.570 -0.001 0.000 2.587 279 I HA -0.093 4.077 4.170 -0.000 0.000 0.284 279 I C 1.291 177.413 176.117 0.008 0.000 1.134 279 I CA 0.439 61.747 61.300 0.013 0.000 1.410 279 I CB 0.612 38.622 38.000 0.018 0.000 1.392 279 I HN 0.781 nan 8.210 nan 0.000 0.545 280 E N 6.046 126.252 120.200 0.010 0.000 2.102 280 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 280 E C -0.110 176.497 176.600 0.012 0.000 0.971 280 E CA 0.813 57.216 56.400 0.005 0.000 0.821 280 E CB 0.408 30.107 29.700 -0.002 0.000 0.777 280 E HN 0.663 nan 8.360 nan 0.000 0.460 281 Q N 0.770 120.585 119.800 0.024 0.000 2.284 281 Q HA 0.397 4.737 4.340 -0.000 0.000 0.269 281 Q C -0.764 175.265 176.000 0.048 0.000 1.026 281 Q CA -0.679 55.142 55.803 0.030 0.000 0.831 281 Q CB 1.630 30.383 28.738 0.025 0.000 1.322 281 Q HN 0.143 nan 8.270 nan 0.000 0.419 282 I N 0.471 121.068 120.570 0.045 0.000 2.460 282 I HA 0.677 4.847 4.170 -0.000 0.000 0.298 282 I C -0.377 175.776 176.117 0.060 0.000 0.989 282 I CA -0.986 60.347 61.300 0.055 0.000 1.173 282 I CB 1.740 39.764 38.000 0.038 0.000 1.338 282 I HN 0.667 nan 8.210 nan 0.000 0.456 283 R N 5.876 126.424 120.500 0.080 0.000 2.514 283 R HA 0.585 4.924 4.340 -0.000 0.000 0.296 283 R C -1.852 174.500 176.300 0.087 0.000 1.012 283 R CA -0.580 55.569 56.100 0.083 0.000 0.897 283 R CB 1.603 31.970 30.300 0.112 0.000 1.184 283 R HN 0.577 nan 8.270 nan 0.000 0.440 284 I N 6.545 127.146 120.570 0.051 0.000 2.389 284 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 284 I C -0.210 175.884 176.117 -0.037 0.000 0.999 284 I CA -0.902 60.417 61.300 0.032 0.000 1.129 284 I CB 1.600 39.618 38.000 0.030 0.000 1.288 284 I HN 0.622 nan 8.210 nan 0.000 0.444 285 L N 6.941 128.160 121.223 -0.006 0.000 2.302 285 L HA 0.330 4.670 4.340 -0.000 0.000 0.285 285 L C 1.425 178.172 176.870 -0.205 0.000 1.090 285 L CA -0.360 54.457 54.840 -0.038 0.000 0.866 285 L CB 0.311 42.422 42.059 0.086 0.000 1.244 285 L HN 0.556 nan 8.230 nan 0.000 0.435 286 K N 0.481 120.618 120.400 -0.439 0.000 2.211 286 K HA -0.003 4.316 4.320 -0.000 0.000 0.203 286 K C 0.751 177.188 176.600 -0.272 0.000 1.050 286 K CA 0.586 56.363 56.287 -0.850 0.000 0.945 286 K CB 0.202 32.288 32.500 -0.690 0.000 0.732 286 K HN 0.375 nan 8.250 nan 0.000 0.451 287 S N 0.482 116.107 115.700 -0.125 0.000 2.513 287 S HA 0.355 4.825 4.470 -0.000 0.000 0.299 287 S C -2.685 171.868 174.600 -0.077 0.000 1.087 287 S CA -2.052 56.108 58.200 -0.068 0.000 1.012 287 S CB 1.368 64.520 63.200 -0.080 0.000 1.044 287 S HN -0.152 nan 8.310 nan 0.000 0.485 288 P HA 0.088 nan 4.420 nan 0.000 0.268 288 P C -1.080 176.119 177.300 -0.169 0.000 1.208 288 P CA -0.187 62.696 63.100 -0.361 0.000 0.777 288 P CB 0.270 31.599 31.700 -0.619 0.000 0.875 289 Q N 1.973 121.695 119.800 -0.130 0.000 2.307 289 Q HA 0.088 4.428 4.340 -0.000 0.000 0.259 289 Q C -0.167 175.761 176.000 -0.120 0.000 0.998 289 Q CA -0.017 55.670 55.803 -0.194 0.000 0.923 289 Q CB 0.095 28.558 28.738 -0.458 0.000 1.196 289 Q HN 0.234 nan 8.270 nan 0.000 0.416 290 E N 2.396 122.534 120.200 -0.104 0.000 2.384 290 E HA 0.154 4.504 4.350 -0.000 0.000 0.266 290 E C -0.908 175.669 176.600 -0.039 0.000 1.012 290 E CA -0.005 56.359 56.400 -0.059 0.000 0.901 290 E CB 1.220 30.889 29.700 -0.052 0.000 0.967 290 E HN 0.372 nan 8.360 nan 0.000 0.435 291 V N 3.787 123.697 119.914 -0.007 0.000 2.577 291 V HA 0.204 4.324 4.120 -0.000 0.000 0.303 291 V C 0.255 176.357 176.094 0.012 0.000 1.042 291 V CA -0.727 61.581 62.300 0.012 0.000 0.872 291 V CB 2.114 33.964 31.823 0.045 0.000 0.998 291 V HN 0.524 nan 8.190 nan 0.000 0.423 292 K N 4.922 125.327 120.400 0.009 0.000 2.362 292 K HA 0.499 4.818 4.320 -0.000 0.000 0.245 292 K C -2.335 174.273 176.600 0.014 0.000 1.040 292 K CA -1.505 54.788 56.287 0.009 0.000 0.961 292 K CB 0.467 32.971 32.500 0.006 0.000 1.252 292 K HN 0.431 nan 8.250 nan 0.000 0.503 293 P HA 0.004 nan 4.420 nan 0.000 0.271 293 P C 0.030 177.339 177.300 0.014 0.000 1.218 293 P CA 0.311 63.420 63.100 0.015 0.000 0.780 293 P CB 0.438 32.145 31.700 0.012 0.000 0.901 294 G N 1.265 110.076 108.800 0.019 0.000 2.198 294 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 294 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 294 G C -0.344 174.556 174.900 -0.001 0.000 1.042 294 G CA 0.403 45.512 45.100 0.014 0.000 0.791 294 G HN 0.828 nan 8.290 nan 0.000 0.502 295 E N -1.158 119.038 120.200 -0.006 0.000 2.363 295 E HA 0.666 5.016 4.350 -0.000 0.000 0.281 295 E C -0.464 176.120 176.600 -0.027 0.000 0.953 295 E CA -1.280 55.106 56.400 -0.022 0.000 0.778 295 E CB 1.429 31.132 29.700 0.004 0.000 1.220 295 E HN 0.448 nan 8.360 nan 0.000 0.431 296 K N 1.667 122.032 120.400 -0.058 0.000 2.395 296 K HA 0.624 4.944 4.320 -0.000 0.000 0.247 296 K C -1.132 175.561 176.600 0.154 0.000 0.973 296 K CA -0.971 55.297 56.287 -0.031 0.000 0.828 296 K CB 2.490 34.790 32.500 -0.333 0.000 1.272 296 K HN 0.649 nan 8.250 nan 0.000 0.439 297 H N 0.922 120.095 119.070 0.170 0.000 3.079 297 H HA 0.039 4.595 4.556 -0.000 0.000 0.356 297 H C -0.307 175.200 175.328 0.298 0.000 1.221 297 H CA -0.656 55.505 56.048 0.189 0.000 1.185 297 H CB 1.331 31.135 29.762 0.069 0.000 1.882 297 H HN 0.831 nan 8.280 nan 0.000 0.543 298 Y N 3.265 123.460 120.300 -0.176 0.000 2.224 298 Y HA -0.116 4.434 4.550 -0.000 0.000 0.289 298 Y C 1.312 177.286 175.900 0.123 0.000 1.146 298 Y CA 1.761 59.766 58.100 -0.157 0.000 1.182 298 Y CB -0.317 38.032 38.460 -0.186 0.000 0.983 298 Y HN 0.406 nan 8.280 nan 0.000 0.524 299 N N 1.230 119.757 118.700 -0.288 0.000 2.313 299 N HA 0.063 4.803 4.740 -0.000 0.000 0.207 299 N C 0.264 175.951 175.510 0.296 0.000 1.141 299 N CA -0.144 52.939 53.050 0.054 0.000 0.830 299 N CB -0.347 38.052 38.487 -0.147 0.000 1.008 299 N HN 0.574 nan 8.380 nan 0.000 0.481 300 M N -1.410 118.406 119.600 0.359 0.000 2.207 300 M HA 0.266 4.746 4.480 -0.000 0.000 0.311 300 M C 1.075 177.567 176.300 0.319 0.000 1.127 300 M CA 0.201 55.662 55.300 0.269 0.000 1.181 300 M CB 0.874 33.646 32.600 0.288 0.000 1.409 300 M HN -0.028 nan 8.290 nan 0.000 0.461 301 A N 2.307 125.202 122.820 0.125 0.000 1.902 301 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 301 A C 1.044 178.781 177.584 0.255 0.000 1.181 301 A CA 1.172 53.269 52.037 0.099 0.000 0.623 301 A CB -0.304 18.690 19.000 -0.011 0.000 0.818 301 A HN 0.846 nan 8.150 nan 0.000 0.443 302 K N 0.605 121.129 120.400 0.208 0.000 2.098 302 K HA 0.451 4.771 4.320 -0.000 0.000 0.257 302 K C -0.385 176.331 176.600 0.194 0.000 0.999 302 K CA -0.294 56.092 56.287 0.166 0.000 0.924 302 K CB 1.027 33.579 32.500 0.087 0.000 1.028 302 K HN 0.242 nan 8.250 nan 0.000 0.466 303 S N 0.727 116.463 115.700 0.061 0.000 2.632 303 S HA 0.284 4.754 4.470 -0.000 0.000 0.271 303 S C -1.066 173.210 174.600 -0.540 0.000 1.260 303 S CA -0.582 57.497 58.200 -0.201 0.000 1.010 303 S CB 0.437 63.630 63.200 -0.011 0.000 0.965 303 S HN 0.499 nan 8.310 nan 0.000 0.534 304 Y N 2.460 121.893 120.300 -1.445 0.000 2.421 304 Y HA 0.441 4.991 4.550 -0.000 0.000 0.339 304 Y C -2.419 173.061 175.900 -0.699 0.000 0.996 304 Y CA -2.063 55.371 58.100 -1.110 0.000 1.046 304 Y CB 2.171 39.742 38.460 -1.480 0.000 1.226 304 Y HN 0.412 nan 8.280 nan 0.000 0.445 305 P HA 0.043 nan 4.420 nan 0.000 0.234 305 P C -0.610 176.347 177.300 -0.572 0.000 1.175 305 P CA 0.659 63.022 63.100 -1.229 0.000 0.801 305 P CB 0.414 31.522 31.700 -0.985 0.000 0.891 306 N N 0.803 119.295 118.700 -0.347 0.000 2.422 306 N HA 0.035 4.775 4.740 -0.000 0.000 0.264 306 N C 1.364 176.784 175.510 -0.151 0.000 1.063 306 N CA -0.254 52.677 53.050 -0.198 0.000 0.959 306 N CB 0.922 39.336 38.487 -0.123 0.000 1.087 306 N HN 0.023 nan 8.380 nan 0.000 0.483 307 E N 2.562 122.696 120.200 -0.110 0.000 2.106 307 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 307 E C 0.107 176.689 176.600 -0.030 0.000 0.984 307 E CA 1.123 57.487 56.400 -0.060 0.000 0.806 307 E CB -0.070 29.607 29.700 -0.039 0.000 0.750 307 E HN 0.654 nan 8.360 nan 0.000 0.458 308 E N 0.895 121.076 120.200 -0.033 0.000 2.320 308 E HA 0.095 4.445 4.350 -0.000 0.000 0.189 308 E C -0.485 176.108 176.600 -0.012 0.000 1.100 308 E CA -0.016 56.375 56.400 -0.016 0.000 1.009 308 E CB 0.315 30.005 29.700 -0.017 0.000 1.145 308 E HN 0.049 nan 8.360 nan 0.000 0.454 309 K N 0.213 120.606 120.400 -0.011 0.000 2.267 309 K HA 0.116 4.435 4.320 -0.000 0.000 0.246 309 K C 0.200 176.810 176.600 0.016 0.000 0.954 309 K CA -0.481 55.806 56.287 0.000 0.000 0.824 309 K CB 1.782 34.285 32.500 0.004 0.000 1.167 309 K HN -0.118 nan 8.250 nan 0.000 0.431 310 D N 0.917 121.319 120.400 0.003 0.000 2.117 310 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 310 D C -0.104 176.209 176.300 0.021 0.000 0.987 310 D CA 1.263 55.258 54.000 -0.008 0.000 0.829 310 D CB 0.388 41.145 40.800 -0.073 0.000 0.961 310 D HN 0.588 nan 8.370 nan 0.000 0.460 311 A N -1.234 121.607 122.820 0.035 0.000 2.380 311 A HA 0.506 4.826 4.320 -0.000 0.000 0.315 311 A C -1.043 176.733 177.584 0.320 0.000 1.101 311 A CA -0.769 51.346 52.037 0.130 0.000 0.771 311 A CB 0.408 19.350 19.000 -0.096 0.000 1.287 311 A HN 0.181 nan 8.150 nan 0.000 0.436 312 W N 0.429 121.867 121.300 0.230 0.000 2.131 312 W HA 0.207 4.867 4.660 -0.000 0.000 0.357 312 W C 0.665 177.335 176.519 0.251 0.000 1.312 312 W CA 1.286 58.786 57.345 0.258 0.000 1.334 312 W CB 0.260 29.907 29.460 0.313 0.000 1.238 312 W HN 0.780 nan 8.180 nan 0.000 0.626 313 D N 0.370 121.007 120.400 0.395 0.000 2.383 313 D HA 0.037 4.677 4.640 -0.000 0.000 0.252 313 D C 0.874 177.285 176.300 0.185 0.000 1.166 313 D CA -0.053 54.081 54.000 0.225 0.000 0.879 313 D CB 1.332 42.213 40.800 0.136 0.000 1.164 313 D HN 0.184 nan 8.370 nan 0.000 0.462 314 V N 4.583 124.431 119.914 -0.110 0.000 2.332 314 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 314 V C 2.153 178.110 176.094 -0.228 0.000 1.055 314 V CA 2.149 64.160 62.300 -0.481 0.000 1.038 314 V CB -0.415 30.880 31.823 -0.879 0.000 0.651 314 V HN 0.717 nan 8.190 nan 0.000 0.450 315 K N -0.951 119.380 120.400 -0.116 0.000 2.097 315 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 315 K C 2.149 178.777 176.600 0.047 0.000 1.050 315 K CA 2.008 58.256 56.287 -0.066 0.000 0.938 315 K CB -0.221 32.253 32.500 -0.043 0.000 0.718 315 K HN 0.500 nan 8.250 nan 0.000 0.442 316 M N 0.229 119.930 119.600 0.167 0.000 2.117 316 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 316 M C 2.115 178.628 176.300 0.354 0.000 1.065 316 M CA 1.008 56.509 55.300 0.336 0.000 1.114 316 M CB -0.291 32.598 32.600 0.483 0.000 1.361 316 M HN 0.184 nan 8.290 nan 0.000 0.408 317 L N 0.740 122.109 121.223 0.242 0.000 2.042 317 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 317 L C 2.199 178.960 176.870 -0.180 0.000 1.076 317 L CA 1.649 56.307 54.840 -0.302 0.000 0.749 317 L CB -0.761 41.072 42.059 -0.377 0.000 0.893 317 L HN 0.206 nan 8.230 nan 0.000 0.432 318 L N -0.383 120.779 121.223 -0.102 0.000 2.046 318 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 318 L C 2.380 179.326 176.870 0.128 0.000 1.077 318 L CA 1.769 56.585 54.840 -0.039 0.000 0.747 318 L CB -0.706 41.257 42.059 -0.160 0.000 0.896 318 L HN 0.405 nan 8.230 nan 0.000 0.432 319 E N -1.095 119.187 120.200 0.137 0.000 2.031 319 E HA -0.305 4.045 4.350 -0.000 0.000 0.193 319 E C 2.137 178.835 176.600 0.163 0.000 0.994 319 E CA 1.368 57.886 56.400 0.197 0.000 0.800 319 E CB -0.180 29.631 29.700 0.185 0.000 0.752 319 E HN 0.448 nan 8.360 nan 0.000 0.447 320 Q N 0.506 120.384 119.800 0.130 0.000 2.030 320 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 320 Q C 1.887 177.960 176.000 0.123 0.000 0.986 320 Q CA 1.725 57.597 55.803 0.114 0.000 0.843 320 Q CB -0.569 28.218 28.738 0.082 0.000 0.904 320 Q HN 0.328 nan 8.270 nan 0.000 0.420 321 F N 0.221 120.073 119.950 -0.165 0.000 2.120 321 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 321 F C 2.107 177.770 175.800 -0.229 0.000 1.095 321 F CA 2.007 59.741 58.000 -0.444 0.000 1.249 321 F CB -0.615 37.997 39.000 -0.646 0.000 0.995 321 F HN 0.043 nan 8.300 nan 0.000 0.480 322 S N 0.344 115.965 115.700 -0.133 0.000 2.368 322 S HA -0.203 4.266 4.470 -0.000 0.000 0.225 322 S C 1.797 176.335 174.600 -0.103 0.000 1.030 322 S CA 1.364 59.475 58.200 -0.148 0.000 0.999 322 S CB -0.928 62.323 63.200 0.084 0.000 0.844 322 S HN 0.560 nan 8.310 nan 0.000 0.459 323 F N 2.912 122.785 119.950 -0.127 0.000 2.102 323 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 323 F C 1.826 177.569 175.800 -0.096 0.000 1.105 323 F CA 1.614 59.550 58.000 -0.108 0.000 1.239 323 F CB -0.436 38.524 39.000 -0.066 0.000 0.991 323 F HN 0.085 nan 8.300 nan 0.000 0.474 324 D N 0.253 120.746 120.400 0.155 0.000 2.178 324 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 324 D C 1.979 178.251 176.300 -0.046 0.000 0.974 324 D CA 1.100 55.166 54.000 0.110 0.000 0.841 324 D CB -0.255 40.665 40.800 0.201 0.000 0.953 324 D HN 0.328 nan 8.370 nan 0.000 0.478 325 I N 0.565 120.982 120.570 -0.255 0.000 3.812 325 I HA 0.113 4.283 4.170 -0.000 0.000 0.320 325 I C 1.847 177.818 176.117 -0.242 0.000 1.276 325 I CA -0.245 60.864 61.300 -0.318 0.000 1.164 325 I CB -0.417 37.128 38.000 -0.760 0.000 1.009 325 I HN -0.181 nan 8.210 nan 0.000 0.431 326 A N 0.039 122.732 122.820 -0.213 0.000 1.892 326 A HA -0.298 4.021 4.320 -0.000 0.000 0.218 326 A C 2.324 179.863 177.584 -0.075 0.000 1.188 326 A CA 2.226 54.205 52.037 -0.097 0.000 0.631 326 A CB -0.624 18.276 19.000 -0.168 0.000 0.822 326 A HN 0.555 nan 8.150 nan 0.000 0.447 327 E N -0.530 119.606 120.200 -0.106 0.000 2.072 327 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 327 E C 1.977 178.495 176.600 -0.136 0.000 0.985 327 E CA 1.192 57.534 56.400 -0.096 0.000 0.801 327 E CB -0.090 29.569 29.700 -0.069 0.000 0.750 327 E HN 0.664 nan 8.360 nan 0.000 0.452 328 E N 0.288 120.414 120.200 -0.123 0.000 2.051 328 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 328 E C 2.108 178.600 176.600 -0.180 0.000 0.991 328 E CA 0.957 57.285 56.400 -0.119 0.000 0.799 328 E CB -0.273 29.381 29.700 -0.077 0.000 0.748 328 E HN 0.340 nan 8.360 nan 0.000 0.449 329 A N 1.975 124.660 122.820 -0.225 0.000 1.986 329 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 329 A C 2.393 179.719 177.584 -0.430 0.000 1.171 329 A CA 2.087 53.971 52.037 -0.254 0.000 0.640 329 A CB -0.633 18.253 19.000 -0.191 0.000 0.811 329 A HN 0.335 nan 8.150 nan 0.000 0.451 330 S N -0.551 114.711 115.700 -0.730 0.000 2.507 330 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 330 S C 1.424 175.775 174.600 -0.416 0.000 0.988 330 S CA 1.035 58.654 58.200 -0.969 0.000 0.944 330 S CB -0.112 62.446 63.200 -1.071 0.000 0.762 330 S HN 0.586 nan 8.310 nan 0.000 0.526 331 K N 1.273 121.512 120.400 -0.268 0.000 2.367 331 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 331 K C 0.400 176.938 176.600 -0.103 0.000 1.027 331 K CA 0.255 56.453 56.287 -0.149 0.000 1.075 331 K CB 0.661 33.095 32.500 -0.110 0.000 0.845 331 K HN 0.536 nan 8.250 nan 0.000 0.529 332 V N -2.917 116.931 119.914 -0.111 0.000 2.876 332 V HA 0.216 4.336 4.120 -0.000 0.000 0.312 332 V C 1.514 177.581 176.094 -0.045 0.000 1.085 332 V CA -1.418 60.845 62.300 -0.061 0.000 0.945 332 V CB 1.236 33.037 31.823 -0.038 0.000 1.017 332 V HN 0.124 nan 8.190 nan 0.000 0.428 333 c N 3.389 121.974 118.600 -0.026 0.000 2.349 333 c HA -0.036 4.533 4.570 -0.000 0.000 0.274 333 c C 0.817 174.912 174.090 0.008 0.000 1.178 333 c CA 1.485 57.806 56.329 -0.013 0.000 1.769 333 c CB -1.190 41.274 42.510 -0.076 0.000 2.047 333 c HN 0.741 nan 8.230 nan 0.000 0.448 334 L N -0.720 120.518 121.223 0.025 0.000 2.434 334 L HA 0.631 4.971 4.340 -0.000 0.000 0.260 334 L C -0.494 176.438 176.870 0.102 0.000 0.983 334 L CA -0.313 54.578 54.840 0.084 0.000 0.820 334 L CB 1.787 43.925 42.059 0.131 0.000 1.361 334 L HN 0.237 nan 8.230 nan 0.000 0.410 335 A N 0.637 123.543 122.820 0.144 0.000 2.318 335 A HA 0.714 5.034 4.320 -0.000 0.000 0.324 335 A C -1.534 176.243 177.584 0.320 0.000 1.170 335 A CA -0.290 51.866 52.037 0.199 0.000 0.810 335 A CB 0.837 19.893 19.000 0.094 0.000 1.198 335 A HN 0.795 nan 8.150 nan 0.000 0.484 336 H N 1.146 120.340 119.070 0.206 0.000 2.667 336 H HA 0.583 5.139 4.556 -0.000 0.000 0.353 336 H C -1.377 173.845 175.328 -0.176 0.000 1.072 336 H CA -0.481 55.570 56.048 0.004 0.000 1.214 336 H CB 1.439 31.168 29.762 -0.054 0.000 1.600 336 H HN 0.619 nan 8.280 nan 0.000 0.527 337 L N 5.447 126.107 121.223 -0.937 0.000 2.282 337 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 337 L C -1.628 174.803 176.870 -0.731 0.000 1.033 337 L CA -0.074 54.167 54.840 -0.998 0.000 0.807 337 L CB 0.009 40.986 42.059 -1.804 0.000 1.209 337 L HN 0.521 nan 8.230 nan 0.000 0.423 338 F N 3.648 123.441 119.950 -0.262 0.000 2.444 338 F HA 0.674 5.201 4.527 -0.000 0.000 0.342 338 F C 0.609 176.367 175.800 -0.069 0.000 1.121 338 F CA -0.244 57.633 58.000 -0.204 0.000 0.997 338 F CB 2.046 40.697 39.000 -0.582 0.000 1.130 338 F HN 0.520 nan 8.300 nan 0.000 0.454 339 T N 1.883 116.612 114.554 0.291 0.000 2.812 339 T HA 0.446 4.796 4.350 -0.000 0.000 0.294 339 T C -2.119 172.835 174.700 0.424 0.000 1.159 339 T CA -0.466 61.815 62.100 0.301 0.000 1.008 339 T CB 1.119 70.046 68.868 0.099 0.000 1.289 339 T HN 0.428 nan 8.240 nan 0.000 0.514 340 Y N 1.962 122.338 120.300 0.126 0.000 2.592 340 Y HA 0.525 5.074 4.550 -0.000 0.000 0.354 340 Y C -0.761 175.091 175.900 -0.080 0.000 1.063 340 Y CA -0.372 57.750 58.100 0.037 0.000 1.205 340 Y CB 0.459 38.961 38.460 0.070 0.000 1.106 340 Y HN 0.541 nan 8.280 nan 0.000 0.649 341 Q N 2.578 122.130 119.800 -0.413 0.000 2.285 341 Q HA 0.204 4.544 4.340 -0.000 0.000 0.269 341 Q C -1.600 173.896 176.000 -0.839 0.000 1.030 341 Q CA -0.990 54.480 55.803 -0.555 0.000 0.788 341 Q CB 2.285 30.649 28.738 -0.624 0.000 1.266 341 Q HN 0.359 nan 8.270 nan 0.000 0.438 342 D N 2.792 122.846 120.400 -0.577 0.000 2.435 342 D HA 0.153 4.793 4.640 -0.000 0.000 0.230 342 D C -0.846 175.239 176.300 -0.357 0.000 1.215 342 D CA -0.108 53.610 54.000 -0.471 0.000 0.947 342 D CB -0.024 40.582 40.800 -0.323 0.000 1.048 342 D HN 0.192 nan 8.370 nan 0.000 0.512 343 F N 1.765 121.644 119.950 -0.118 0.000 2.506 343 F HA 0.104 4.631 4.527 -0.000 0.000 0.351 343 F C 1.455 177.181 175.800 -0.123 0.000 1.136 343 F CA -0.494 57.459 58.000 -0.079 0.000 1.298 343 F CB 0.248 39.213 39.000 -0.059 0.000 1.145 343 F HN 0.164 nan 8.300 nan 0.000 0.593 344 D N 2.919 123.399 120.400 0.133 0.000 2.390 344 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 344 D C 1.004 177.320 176.300 0.027 0.000 1.189 344 D CA 0.535 54.561 54.000 0.044 0.000 0.887 344 D CB 0.299 41.133 40.800 0.056 0.000 1.198 344 D HN 0.506 nan 8.370 nan 0.000 0.444 345 M N -0.174 119.441 119.600 0.025 0.000 2.943 345 M HA -0.208 4.272 4.480 -0.000 0.000 0.198 345 M C 0.995 177.331 176.300 0.060 0.000 0.606 345 M CA 1.055 56.395 55.300 0.066 0.000 0.744 345 M CB -2.435 30.196 32.600 0.053 0.000 2.671 345 M HN 0.845 nan 8.290 nan 0.000 0.342 346 G N 0.322 109.067 108.800 -0.092 0.000 2.147 346 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.244 346 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.244 346 G C 0.108 174.989 174.900 -0.031 0.000 1.005 346 G CA 0.690 45.694 45.100 -0.159 0.000 0.713 346 G HN 0.545 nan 8.290 nan 0.000 0.515 347 T N 0.011 114.573 114.554 0.014 0.000 2.907 347 T HA 0.504 4.854 4.350 -0.000 0.000 0.298 347 T C 1.641 176.433 174.700 0.154 0.000 1.017 347 T CA 0.393 62.528 62.100 0.058 0.000 1.118 347 T CB 1.388 70.264 68.868 0.013 0.000 0.948 347 T HN 0.232 nan 8.240 nan 0.000 0.531 348 L N 1.615 122.901 121.223 0.106 0.000 2.766 348 L HA 0.454 4.794 4.340 -0.000 0.000 0.241 348 L C 1.131 178.093 176.870 0.154 0.000 1.080 348 L CA -0.064 54.859 54.840 0.139 0.000 0.909 348 L CB 0.605 42.700 42.059 0.061 0.000 1.277 348 L HN 0.792 nan 8.230 nan 0.000 0.510 349 G N -0.174 108.660 108.800 0.058 0.000 2.601 349 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 349 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 349 G C -2.466 172.420 174.900 -0.024 0.000 1.456 349 G CA -0.300 44.815 45.100 0.026 0.000 0.804 349 G HN -0.199 nan 8.290 nan 0.000 0.499 350 L N -0.139 121.045 121.223 -0.065 0.000 2.506 350 L HA 0.938 5.278 4.340 -0.000 0.000 0.257 350 L C -0.533 176.272 176.870 -0.109 0.000 0.964 350 L CA 0.054 54.829 54.840 -0.108 0.000 0.836 350 L CB 2.127 44.035 42.059 -0.251 0.000 1.384 350 L HN 1.804 nan 8.230 nan 0.000 0.410 351 A N 1.943 124.687 122.820 -0.127 0.000 2.605 351 A HA 0.651 4.970 4.320 -0.000 0.000 0.294 351 A C -2.071 175.389 177.584 -0.206 0.000 1.062 351 A CA -0.538 51.438 52.037 -0.101 0.000 0.682 351 A CB 0.641 19.741 19.000 0.167 0.000 1.278 351 A HN 0.477 nan 8.150 nan 0.000 0.410 352 Y N 0.346 120.671 120.300 0.041 0.000 2.346 352 Y HA 0.392 4.942 4.550 -0.000 0.000 0.330 352 Y C 0.757 176.688 175.900 0.051 0.000 1.178 352 Y CA 0.083 58.197 58.100 0.023 0.000 1.331 352 Y CB 0.900 39.389 38.460 0.049 0.000 1.253 352 Y HN 0.382 nan 8.280 nan 0.000 0.529 353 V N 3.743 123.759 119.914 0.170 0.000 2.432 353 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 353 V C 0.794 176.956 176.094 0.113 0.000 1.043 353 V CA -0.667 61.708 62.300 0.126 0.000 0.925 353 V CB 0.648 32.498 31.823 0.045 0.000 0.985 353 V HN 0.983 nan 8.190 nan 0.000 0.466 354 G N 3.082 111.943 108.800 0.101 0.000 2.621 354 G HA2 0.535 4.495 3.960 -0.000 0.000 0.271 354 G HA3 0.535 4.495 3.960 -0.000 0.000 0.271 354 G C -0.170 174.725 174.900 -0.009 0.000 1.236 354 G CA 0.160 45.279 45.100 0.032 0.000 0.958 354 G HN 0.975 nan 8.290 nan 0.000 0.512 355 S N -1.285 114.380 115.700 -0.058 0.000 2.578 355 S HA 0.541 5.011 4.470 -0.000 0.000 0.272 355 S C -2.421 172.108 174.600 -0.118 0.000 1.145 355 S CA -0.724 57.431 58.200 -0.076 0.000 0.835 355 S CB 1.970 65.134 63.200 -0.060 0.000 1.104 355 S HN 0.206 nan 8.310 nan 0.000 0.458 356 P HA 0.110 nan 4.420 nan 0.000 0.231 356 P C 0.175 177.393 177.300 -0.137 0.000 1.168 356 P CA 0.178 63.184 63.100 -0.158 0.000 0.779 356 P CB -0.027 31.572 31.700 -0.168 0.000 0.844 357 R N 0.204 120.635 120.500 -0.115 0.000 2.585 357 R HA 0.160 4.500 4.340 -0.000 0.000 0.275 357 R C 1.507 177.734 176.300 -0.122 0.000 1.018 357 R CA 0.335 56.370 56.100 -0.108 0.000 1.072 357 R CB 0.354 30.597 30.300 -0.095 0.000 0.953 357 R HN 0.055 nan 8.270 nan 0.000 0.419 358 A N 3.531 126.283 122.820 -0.114 0.000 1.908 358 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 358 A C 1.781 179.274 177.584 -0.153 0.000 1.181 358 A CA 2.023 53.990 52.037 -0.117 0.000 0.627 358 A CB -0.396 18.549 19.000 -0.091 0.000 0.818 358 A HN 0.833 nan 8.150 nan 0.000 0.445 359 N N 0.574 119.178 118.700 -0.159 0.000 2.457 359 N HA -0.068 4.672 4.740 -0.000 0.000 0.180 359 N C 0.756 176.021 175.510 -0.407 0.000 1.050 359 N CA 0.972 53.877 53.050 -0.242 0.000 0.906 359 N CB -0.472 37.932 38.487 -0.138 0.000 0.968 359 N HN 0.397 nan 8.380 nan 0.000 0.445 360 S N 0.458 116.002 115.700 -0.259 0.000 2.702 360 S HA -0.138 4.331 4.470 -0.000 0.000 0.314 360 S C -0.407 173.989 174.600 -0.340 0.000 1.244 360 S CA -0.218 57.852 58.200 -0.217 0.000 1.058 360 S CB -0.275 62.850 63.200 -0.125 0.000 0.783 360 S HN 0.283 nan 8.310 nan 0.000 0.503 361 H N 2.889 121.915 119.070 -0.073 0.000 2.640 361 H HA 0.611 5.167 4.556 -0.000 0.000 0.297 361 H C 0.883 176.148 175.328 -0.105 0.000 1.073 361 H CA 0.197 56.193 56.048 -0.087 0.000 1.305 361 H CB 0.811 30.493 29.762 -0.133 0.000 1.404 361 H HN 1.127 nan 8.280 nan 0.000 0.459 362 G N 1.197 110.003 108.800 0.009 0.000 2.306 362 G HA2 0.368 4.327 3.960 -0.000 0.000 0.340 362 G HA3 0.368 4.327 3.960 -0.000 0.000 0.340 362 G C 0.000 174.946 174.900 0.077 0.000 1.630 362 G CA -0.005 45.114 45.100 0.031 0.000 0.937 362 G HN 0.921 nan 8.290 nan 0.000 0.693 363 G N -0.868 108.022 108.800 0.150 0.000 2.598 363 G HA2 0.251 4.211 3.960 -0.000 0.000 0.244 363 G HA3 0.251 4.211 3.960 -0.000 0.000 0.244 363 G C 0.794 175.733 174.900 0.066 0.000 1.302 363 G CA 0.686 45.864 45.100 0.130 0.000 0.903 363 G HN 2.442 nan 8.290 nan 0.000 0.575 364 V N -2.706 117.205 119.914 -0.005 0.000 2.752 364 V HA 0.333 4.453 4.120 -0.000 0.000 0.306 364 V C 1.244 177.331 176.094 -0.013 0.000 1.099 364 V CA 0.053 62.326 62.300 -0.045 0.000 1.240 364 V CB -0.607 31.111 31.823 -0.174 0.000 0.887 364 V HN 2.434 nan 8.190 nan 0.000 0.499 365 c N 4.846 123.460 118.600 0.023 0.000 1.647 365 c HA -0.048 4.522 4.570 -0.000 0.000 0.232 365 c C -1.615 172.498 174.090 0.037 0.000 0.510 365 c CA -0.564 55.780 56.329 0.024 0.000 2.582 365 c CB -1.853 40.654 42.510 -0.005 0.000 2.268 365 c HN 1.130 nan 8.230 nan 0.000 0.661 366 P HA 0.420 nan 4.420 nan 0.000 0.271 366 P C -0.721 176.708 177.300 0.215 0.000 1.216 366 P CA 0.434 63.610 63.100 0.127 0.000 0.771 366 P CB 0.920 32.581 31.700 -0.065 0.000 0.864 367 K N 2.571 123.168 120.400 0.330 0.000 2.668 367 K HA 0.573 4.893 4.320 -0.000 0.000 0.246 367 K C -0.924 175.800 176.600 0.206 0.000 0.976 367 K CA -0.581 55.833 56.287 0.211 0.000 0.902 367 K CB 0.980 33.484 32.500 0.007 0.000 1.172 367 K HN 0.466 nan 8.250 nan 0.000 0.452 368 A N 3.651 126.509 122.820 0.063 0.000 2.540 368 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 368 A C -0.852 176.702 177.584 -0.049 0.000 1.061 368 A CA 0.328 52.150 52.037 -0.360 0.000 0.758 368 A CB -0.369 18.499 19.000 -0.220 0.000 0.991 368 A HN 0.766 nan 8.150 nan 0.000 0.502 369 Y N 1.259 121.348 120.300 -0.351 0.000 2.442 369 Y HA 0.573 5.122 4.550 -0.000 0.000 0.344 369 Y C -1.011 174.760 175.900 -0.214 0.000 0.976 369 Y CA -1.831 56.080 58.100 -0.315 0.000 1.040 369 Y CB 0.728 38.787 38.460 -0.668 0.000 1.228 369 Y HN 0.649 nan 8.280 nan 0.000 0.451 370 Y N 3.564 123.781 120.300 -0.139 0.000 2.402 370 Y HA 0.396 4.946 4.550 -0.000 0.000 0.333 370 Y C 0.137 175.970 175.900 -0.112 0.000 1.076 370 Y CA 0.005 58.002 58.100 -0.171 0.000 1.299 370 Y CB 1.056 39.474 38.460 -0.070 0.000 1.197 370 Y HN 0.784 nan 8.280 nan 0.000 0.517 371 S N 8.594 123.721 115.700 -0.954 0.000 2.423 371 S HA 0.338 4.808 4.470 -0.000 0.000 0.317 371 S C -1.859 172.173 174.600 -0.946 0.000 1.065 371 S CA -1.681 56.124 58.200 -0.659 0.000 1.111 371 S CB 0.760 63.708 63.200 -0.420 0.000 0.968 371 S HN 0.632 nan 8.310 nan 0.000 0.474 372 P HA -0.128 nan 4.420 nan 0.000 0.215 372 P C 1.601 178.831 177.300 -0.117 0.000 1.153 372 P CA 0.590 63.574 63.100 -0.194 0.000 0.853 372 P CB 0.081 31.815 31.700 0.057 0.000 0.788 373 V N -0.002 119.853 119.914 -0.097 0.000 2.358 373 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 373 V C 2.143 178.216 176.094 -0.035 0.000 1.047 373 V CA 2.630 64.901 62.300 -0.048 0.000 1.035 373 V CB -1.512 30.287 31.823 -0.039 0.000 0.658 373 V HN 0.164 nan 8.190 nan 0.000 0.452 374 G N -1.138 107.637 108.800 -0.042 0.000 2.534 374 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 374 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 374 G C 0.835 175.804 174.900 0.115 0.000 1.128 374 G CA 0.416 45.619 45.100 0.172 0.000 0.784 374 G HN 0.506 nan 8.290 nan 0.000 0.542 375 K N -0.439 119.927 120.400 -0.057 0.000 3.035 375 K HA -0.201 4.118 4.320 -0.000 0.000 0.262 375 K C 0.246 176.892 176.600 0.077 0.000 1.024 375 K CA 1.719 58.033 56.287 0.045 0.000 0.748 375 K CB -1.954 30.608 32.500 0.104 0.000 1.247 375 K HN 0.855 nan 8.250 nan 0.000 0.482 376 K N -2.034 118.307 120.400 -0.098 0.000 2.735 376 K HA 0.329 4.649 4.320 -0.000 0.000 0.295 376 K C -1.217 175.268 176.600 -0.193 0.000 1.052 376 K CA -1.052 55.218 56.287 -0.027 0.000 0.853 376 K CB 0.636 33.058 32.500 -0.130 0.000 1.535 376 K HN -0.170 nan 8.250 nan 0.000 0.383 377 N N 0.650 119.275 118.700 -0.126 0.000 2.529 377 N HA 0.436 5.176 4.740 -0.000 0.000 0.278 377 N C -0.814 174.375 175.510 -0.536 0.000 1.146 377 N CA -0.340 52.524 53.050 -0.310 0.000 0.980 377 N CB 0.911 39.263 38.487 -0.225 0.000 1.124 377 N HN 0.582 nan 8.380 nan 0.000 0.458 378 I N 1.074 121.134 120.570 -0.850 0.000 2.892 378 I HA 0.462 4.631 4.170 -0.000 0.000 0.306 378 I C -1.483 174.126 176.117 -0.846 0.000 1.078 378 I CA -0.861 59.992 61.300 -0.745 0.000 1.032 378 I CB 1.411 38.990 38.000 -0.702 0.000 1.229 378 I HN 0.354 nan 8.210 nan 0.000 0.435 379 Y N 5.646 125.837 120.300 -0.181 0.000 2.406 379 Y HA 0.466 5.016 4.550 -0.000 0.000 0.340 379 Y C -0.214 175.638 175.900 -0.080 0.000 0.975 379 Y CA -0.705 57.352 58.100 -0.072 0.000 1.056 379 Y CB 1.762 40.180 38.460 -0.070 0.000 1.210 379 Y HN 0.305 nan 8.280 nan 0.000 0.448 380 L N 3.589 124.835 121.223 0.038 0.000 3.094 380 L HA 0.229 4.569 4.340 -0.000 0.000 0.254 380 L C 0.120 176.995 176.870 0.008 0.000 1.298 380 L CA -0.260 54.467 54.840 -0.188 0.000 1.050 380 L CB -0.225 41.451 42.059 -0.639 0.000 1.420 380 L HN 0.626 nan 8.230 nan 0.000 0.548 381 N N 0.482 119.250 118.700 0.112 0.000 3.331 381 N HA 0.076 4.816 4.740 -0.000 0.000 0.303 381 N C -0.306 175.313 175.510 0.182 0.000 1.326 381 N CA -0.086 53.046 53.050 0.137 0.000 1.207 381 N CB 0.377 38.923 38.487 0.098 0.000 1.477 381 N HN 0.276 nan 8.380 nan 0.000 0.541 382 S N -1.787 114.081 115.700 0.280 0.000 2.625 382 S HA 0.937 5.407 4.470 -0.000 0.000 0.271 382 S C -0.370 174.393 174.600 0.272 0.000 1.161 382 S CA -0.532 57.849 58.200 0.302 0.000 0.820 382 S CB 2.022 65.412 63.200 0.317 0.000 1.137 382 S HN 0.590 nan 8.310 nan 0.000 0.470 383 G N -0.299 108.557 108.800 0.093 0.000 2.523 383 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 383 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 383 G C -1.914 172.545 174.900 -0.735 0.000 1.450 383 G CA -0.266 44.745 45.100 -0.148 0.000 0.790 383 G HN 1.650 nan 8.290 nan 0.000 0.496 384 L N -2.711 118.076 121.223 -0.727 0.000 2.479 384 L HA 1.004 5.344 4.340 -0.000 0.000 0.255 384 L C -0.542 176.084 176.870 -0.407 0.000 1.026 384 L CA -0.859 53.454 54.840 -0.878 0.000 0.842 384 L CB 1.835 43.529 42.059 -0.609 0.000 1.444 384 L HN 0.534 nan 8.230 nan 0.000 0.409 385 T N 0.378 114.748 114.554 -0.308 0.000 2.921 385 T HA 0.591 4.941 4.350 -0.000 0.000 0.297 385 T C -0.999 173.767 174.700 0.111 0.000 1.013 385 T CA -0.513 61.587 62.100 -0.001 0.000 0.990 385 T CB 1.647 70.550 68.868 0.058 0.000 1.023 385 T HN 0.785 nan 8.240 nan 0.000 0.447 386 S N 1.143 116.966 115.700 0.205 0.000 2.475 386 S HA 0.501 4.971 4.470 -0.000 0.000 0.298 386 S C 1.052 175.769 174.600 0.195 0.000 1.119 386 S CA -0.605 57.707 58.200 0.187 0.000 1.085 386 S CB 0.721 63.946 63.200 0.041 0.000 1.028 386 S HN 0.837 nan 8.310 nan 0.000 0.489 387 T N 1.145 115.858 114.554 0.266 0.000 3.244 387 T HA 0.331 4.681 4.350 -0.000 0.000 0.254 387 T C 0.164 174.892 174.700 0.047 0.000 1.024 387 T CA -0.269 61.974 62.100 0.238 0.000 0.920 387 T CB -0.306 68.771 68.868 0.349 0.000 1.042 387 T HN 0.453 nan 8.240 nan 0.000 0.572 388 K N 1.254 121.485 120.400 -0.281 0.000 2.292 388 K HA 0.563 4.882 4.320 -0.000 0.000 0.257 388 K C -1.502 174.896 176.600 -0.337 0.000 0.940 388 K CA -0.732 55.211 56.287 -0.574 0.000 0.811 388 K CB 0.906 32.623 32.500 -1.305 0.000 1.120 388 K HN 0.082 nan 8.250 nan 0.000 0.428 389 N N 2.388 120.951 118.700 -0.228 0.000 2.371 389 N HA 0.200 4.940 4.740 -0.000 0.000 0.280 389 N C -1.583 173.871 175.510 -0.093 0.000 1.084 389 N CA -0.379 52.545 53.050 -0.209 0.000 0.892 389 N CB 0.592 39.017 38.487 -0.103 0.000 1.653 389 N HN 0.628 nan 8.380 nan 0.000 0.480 390 Y N 1.654 121.915 120.300 -0.065 0.000 3.007 390 Y HA -0.239 4.311 4.550 -0.000 0.000 0.212 390 Y C 1.525 177.386 175.900 -0.064 0.000 1.180 390 Y CA 1.366 59.435 58.100 -0.051 0.000 1.076 390 Y CB -1.503 36.941 38.460 -0.027 0.000 1.254 390 Y HN 0.895 nan 8.280 nan 0.000 0.534 391 G N -0.443 108.335 108.800 -0.036 0.000 2.148 391 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 391 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 391 G C 0.066 174.934 174.900 -0.053 0.000 0.981 391 G CA 0.442 45.508 45.100 -0.057 0.000 0.670 391 G HN 0.708 nan 8.290 nan 0.000 0.528 392 K N -0.954 119.414 120.400 -0.052 0.000 2.509 392 K HA 0.671 4.990 4.320 -0.000 0.000 0.266 392 K C -0.590 176.012 176.600 0.004 0.000 0.987 392 K CA -0.867 55.419 56.287 -0.002 0.000 0.868 392 K CB 1.002 33.520 32.500 0.030 0.000 1.421 392 K HN -0.016 nan 8.250 nan 0.000 0.444 393 T N 2.512 117.132 114.554 0.111 0.000 2.888 393 T HA 0.155 4.504 4.350 -0.000 0.000 0.301 393 T C 0.852 175.612 174.700 0.100 0.000 1.001 393 T CA -0.486 61.716 62.100 0.171 0.000 1.147 393 T CB -0.236 68.732 68.868 0.167 0.000 0.931 393 T HN 0.534 nan 8.240 nan 0.000 0.541 394 I N 1.238 121.870 120.570 0.104 0.000 3.269 394 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 394 I C 0.220 176.403 176.117 0.111 0.000 1.152 394 I CA -0.953 60.406 61.300 0.098 0.000 1.263 394 I CB 0.307 38.367 38.000 0.100 0.000 1.439 394 I HN 0.417 nan 8.210 nan 0.000 0.637 395 L N 2.137 123.416 121.223 0.095 0.000 2.452 395 L HA 0.116 4.456 4.340 -0.000 0.000 0.267 395 L C 1.665 178.605 176.870 0.117 0.000 1.188 395 L CA -0.143 54.750 54.840 0.088 0.000 0.821 395 L CB 0.886 42.980 42.059 0.058 0.000 1.102 395 L HN 0.780 nan 8.230 nan 0.000 0.470 396 T N 0.235 114.858 114.554 0.116 0.000 2.759 396 T HA -0.202 4.147 4.350 -0.000 0.000 0.269 396 T C 1.691 176.443 174.700 0.087 0.000 1.042 396 T CA 1.959 64.133 62.100 0.124 0.000 1.140 396 T CB -0.153 68.755 68.868 0.067 0.000 0.864 396 T HN 0.661 nan 8.240 nan 0.000 0.455 397 K N 1.403 121.837 120.400 0.058 0.000 2.217 397 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 397 K C 1.929 178.563 176.600 0.057 0.000 1.051 397 K CA 1.266 57.577 56.287 0.041 0.000 0.952 397 K CB -0.102 32.407 32.500 0.016 0.000 0.736 397 K HN 0.341 nan 8.250 nan 0.000 0.453 398 E N 1.128 121.371 120.200 0.072 0.000 2.047 398 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 398 E C 2.246 178.915 176.600 0.114 0.000 0.987 398 E CA 1.033 57.481 56.400 0.080 0.000 0.799 398 E CB -0.193 29.555 29.700 0.079 0.000 0.752 398 E HN 0.491 nan 8.360 nan 0.000 0.449 399 A N 1.995 124.911 122.820 0.160 0.000 1.917 399 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 399 A C 1.677 179.389 177.584 0.214 0.000 1.182 399 A CA 2.036 54.212 52.037 0.231 0.000 0.633 399 A CB -0.543 18.658 19.000 0.336 0.000 0.819 399 A HN 0.114 nan 8.150 nan 0.000 0.448 400 D N 0.012 120.504 120.400 0.154 0.000 2.149 400 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 400 D C 1.859 178.234 176.300 0.126 0.000 0.990 400 D CA 1.108 55.184 54.000 0.127 0.000 0.839 400 D CB -0.329 40.515 40.800 0.073 0.000 0.948 400 D HN 0.493 nan 8.370 nan 0.000 0.460 401 L N 0.073 121.357 121.223 0.101 0.000 2.179 401 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 401 L C 2.415 179.352 176.870 0.112 0.000 1.096 401 L CA 0.249 55.139 54.840 0.084 0.000 0.779 401 L CB -0.187 41.901 42.059 0.048 0.000 0.922 401 L HN -0.063 nan 8.230 nan 0.000 0.443 402 V N -0.184 119.796 119.914 0.110 0.000 2.255 402 V HA -0.299 3.820 4.120 -0.000 0.000 0.247 402 V C 2.568 178.770 176.094 0.181 0.000 1.051 402 V CA 2.511 64.874 62.300 0.105 0.000 1.018 402 V CB -0.872 31.024 31.823 0.122 0.000 0.641 402 V HN 0.465 nan 8.190 nan 0.000 0.445 403 T N -0.617 114.050 114.554 0.187 0.000 2.777 403 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 403 T C 1.953 176.762 174.700 0.181 0.000 1.040 403 T CA 1.936 64.114 62.100 0.129 0.000 1.141 403 T CB -0.454 68.487 68.868 0.121 0.000 0.868 403 T HN 0.553 nan 8.240 nan 0.000 0.444 404 T N 0.718 115.416 114.554 0.240 0.000 2.699 404 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 404 T C 1.747 176.698 174.700 0.417 0.000 1.036 404 T CA 1.904 64.220 62.100 0.359 0.000 1.147 404 T CB -0.413 68.567 68.868 0.188 0.000 0.862 404 T HN 0.681 nan 8.240 nan 0.000 0.446 405 H N 0.651 119.829 119.070 0.180 0.000 2.363 405 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 405 H C 2.313 177.718 175.328 0.128 0.000 1.074 405 H CA 1.143 57.265 56.048 0.124 0.000 1.354 405 H CB 0.183 29.990 29.762 0.074 0.000 1.397 405 H HN 0.097 nan 8.280 nan 0.000 0.516 406 E N 0.594 121.072 120.200 0.463 0.000 2.051 406 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 406 E C 2.259 179.090 176.600 0.385 0.000 0.991 406 E CA 0.499 57.172 56.400 0.455 0.000 0.799 406 E CB -0.324 29.639 29.700 0.438 0.000 0.748 406 E HN 0.388 nan 8.360 nan 0.000 0.449 407 L N 0.544 121.959 121.223 0.321 0.000 2.191 407 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 407 L C 2.264 179.372 176.870 0.397 0.000 1.103 407 L CA 1.707 56.722 54.840 0.292 0.000 0.769 407 L CB -1.322 40.779 42.059 0.071 0.000 0.908 407 L HN 0.171 nan 8.230 nan 0.000 0.438 408 G N -1.876 107.176 108.800 0.420 0.000 2.418 408 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 408 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 408 G C 1.522 176.565 174.900 0.239 0.000 1.158 408 G CA 0.510 45.830 45.100 0.367 0.000 0.771 408 G HN 0.389 nan 8.290 nan 0.000 0.545 409 H N 0.864 120.063 119.070 0.216 0.000 2.267 409 H HA -0.069 4.487 4.556 -0.000 0.000 0.297 409 H C 2.631 178.070 175.328 0.185 0.000 1.080 409 H CA 1.499 57.633 56.048 0.143 0.000 1.278 409 H CB -0.753 29.073 29.762 0.107 0.000 1.365 409 H HN 0.418 nan 8.280 nan 0.000 0.489 410 N N -0.150 118.779 118.700 0.382 0.000 2.132 410 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 410 N C 1.360 177.027 175.510 0.263 0.000 1.015 410 N CA 0.972 54.211 53.050 0.316 0.000 0.864 410 N CB -0.210 38.485 38.487 0.347 0.000 1.006 410 N HN 0.097 nan 8.380 nan 0.000 0.430 411 F N -0.560 119.447 119.950 0.095 0.000 2.748 411 F HA 0.149 4.676 4.527 -0.000 0.000 0.299 411 F C 1.823 177.592 175.800 -0.050 0.000 1.154 411 F CA 0.724 58.730 58.000 0.009 0.000 1.446 411 F CB 0.360 39.355 39.000 -0.008 0.000 1.112 411 F HN 0.119 nan 8.300 nan 0.000 0.584 412 G N -0.712 108.175 108.800 0.146 0.000 2.227 412 G HA2 0.013 3.973 3.960 -0.000 0.000 0.168 412 G HA3 0.013 3.973 3.960 -0.000 0.000 0.168 412 G C 0.117 175.068 174.900 0.086 0.000 1.006 412 G CA -0.320 44.819 45.100 0.066 0.000 0.684 412 G HN 0.518 nan 8.290 nan 0.000 0.489 413 A N 0.545 123.441 122.820 0.127 0.000 2.309 413 A HA 0.725 5.045 4.320 -0.000 0.000 0.298 413 A C 0.410 178.101 177.584 0.178 0.000 1.165 413 A CA -0.234 51.876 52.037 0.122 0.000 0.821 413 A CB 0.715 19.791 19.000 0.125 0.000 1.102 413 A HN 0.220 nan 8.150 nan 0.000 0.500 414 E N 0.699 120.977 120.200 0.129 0.000 2.292 414 E HA 0.212 4.562 4.350 -0.000 0.000 0.258 414 E C -0.423 176.258 176.600 0.135 0.000 1.115 414 E CA -0.364 56.100 56.400 0.106 0.000 0.929 414 E CB 0.377 30.100 29.700 0.040 0.000 1.161 414 E HN 0.790 nan 8.360 nan 0.000 0.453 415 H N 0.452 119.628 119.070 0.177 0.000 2.871 415 H HA 0.006 4.562 4.556 -0.000 0.000 0.355 415 H C -0.151 175.224 175.328 0.078 0.000 1.092 415 H CA -0.304 55.807 56.048 0.104 0.000 1.420 415 H CB 0.510 30.326 29.762 0.091 0.000 1.400 415 H HN 0.158 nan 8.280 nan 0.000 0.604 416 D N 3.414 123.951 120.400 0.228 0.000 2.443 416 D HA 0.029 4.669 4.640 -0.000 0.000 0.239 416 D C -2.157 174.231 176.300 0.145 0.000 1.136 416 D CA -1.018 53.098 54.000 0.194 0.000 0.879 416 D CB 0.674 41.642 40.800 0.279 0.000 1.195 416 D HN 0.361 nan 8.370 nan 0.000 0.443 417 P HA 0.068 nan 4.420 nan 0.000 0.275 417 P C 0.401 177.782 177.300 0.136 0.000 1.276 417 P CA -0.362 62.801 63.100 0.105 0.000 0.782 417 P CB 0.452 32.206 31.700 0.091 0.000 0.851 418 D N 2.571 123.037 120.400 0.111 0.000 2.310 418 D HA -0.099 4.540 4.640 -0.000 0.000 0.212 418 D C 1.463 177.876 176.300 0.188 0.000 0.965 418 D CA 1.118 55.244 54.000 0.210 0.000 0.879 418 D CB -0.736 40.118 40.800 0.090 0.000 0.921 418 D HN 0.432 nan 8.370 nan 0.000 0.510 419 G N -0.207 108.664 108.800 0.117 0.000 3.126 419 G HA2 0.206 4.166 3.960 -0.000 0.000 0.224 419 G HA3 0.206 4.166 3.960 -0.000 0.000 0.224 419 G C 0.114 175.062 174.900 0.081 0.000 1.142 419 G CA -0.356 44.797 45.100 0.089 0.000 0.759 419 G HN 0.265 nan 8.290 nan 0.000 0.550 420 L N 1.802 123.084 121.223 0.097 0.000 2.261 420 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 420 L C 1.497 178.425 176.870 0.097 0.000 1.059 420 L CA -0.418 54.474 54.840 0.087 0.000 0.816 420 L CB 1.042 43.154 42.059 0.087 0.000 1.191 420 L HN 0.007 nan 8.230 nan 0.000 0.431 421 A N 3.611 126.475 122.820 0.072 0.000 1.940 421 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 421 A C 1.999 179.634 177.584 0.086 0.000 1.176 421 A CA 1.806 53.881 52.037 0.063 0.000 0.631 421 A CB -0.510 18.514 19.000 0.041 0.000 0.814 421 A HN 0.901 nan 8.150 nan 0.000 0.446 422 E N -1.221 119.033 120.200 0.090 0.000 2.204 422 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 422 E C 1.159 177.864 176.600 0.175 0.000 0.990 422 E CA 1.428 57.892 56.400 0.107 0.000 0.821 422 E CB -0.139 29.604 29.700 0.071 0.000 0.750 422 E HN 0.621 nan 8.360 nan 0.000 0.477 423 c N -0.560 118.148 118.600 0.180 0.000 3.228 423 c HA 0.543 5.112 4.570 -0.000 0.000 0.290 423 c C 0.732 175.033 174.090 0.351 0.000 1.301 423 c CA 0.022 56.490 56.329 0.231 0.000 1.703 423 c CB 0.504 43.097 42.510 0.138 0.000 2.141 423 c HN 0.364 nan 8.230 nan 0.000 0.656 424 A N 1.379 124.345 122.820 0.243 0.000 3.370 424 A HA 0.567 4.887 4.320 -0.000 0.000 0.295 424 A C -2.973 174.616 177.584 0.008 0.000 1.030 424 A CA -0.630 51.500 52.037 0.156 0.000 0.883 424 A CB -0.012 19.146 19.000 0.263 0.000 1.191 424 A HN 0.205 nan 8.150 nan 0.000 0.507 425 P HA 0.159 nan 4.420 nan 0.000 0.272 425 P C -0.223 176.978 177.300 -0.165 0.000 1.230 425 P CA -0.258 62.788 63.100 -0.090 0.000 0.788 425 P CB 0.614 32.242 31.700 -0.121 0.000 0.949 426 N N 1.210 119.833 118.700 -0.128 0.000 2.444 426 N HA 0.009 4.749 4.740 -0.000 0.000 0.255 426 N C 1.318 176.708 175.510 -0.199 0.000 1.255 426 N CA -0.121 52.839 53.050 -0.152 0.000 0.933 426 N CB 0.132 38.560 38.487 -0.097 0.000 1.143 426 N HN 0.474 nan 8.380 nan 0.000 0.453 427 E N 0.613 120.664 120.200 -0.248 0.000 2.086 427 E HA -0.262 4.088 4.350 -0.000 0.000 0.205 427 E C 0.519 177.018 176.600 -0.167 0.000 1.027 427 E CA 1.864 58.081 56.400 -0.305 0.000 0.830 427 E CB -0.088 29.431 29.700 -0.302 0.000 0.751 427 E HN 0.562 nan 8.360 nan 0.000 0.456 428 D N 0.402 120.737 120.400 -0.108 0.000 2.271 428 D HA -0.176 4.464 4.640 -0.000 0.000 0.207 428 D C 1.414 177.678 176.300 -0.060 0.000 0.983 428 D CA 0.934 54.896 54.000 -0.063 0.000 0.878 428 D CB -0.285 40.486 40.800 -0.047 0.000 0.920 428 D HN 0.229 nan 8.370 nan 0.000 0.479 429 Q N -0.772 118.978 119.800 -0.083 0.000 2.247 429 Q HA 0.302 4.642 4.340 -0.000 0.000 0.204 429 Q C 1.038 176.975 176.000 -0.105 0.000 0.872 429 Q CA 0.469 56.227 55.803 -0.074 0.000 0.951 429 Q CB 1.360 30.060 28.738 -0.064 0.000 1.099 429 Q HN 0.452 nan 8.270 nan 0.000 0.501 430 G N -0.167 108.557 108.800 -0.126 0.000 2.192 430 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.193 430 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.193 430 G C 0.536 175.300 174.900 -0.227 0.000 0.999 430 G CA -0.052 44.964 45.100 -0.139 0.000 0.659 430 G HN 0.713 nan 8.290 nan 0.000 0.503 431 G N -0.140 108.475 108.800 -0.308 0.000 2.693 431 G HA2 0.106 4.066 3.960 -0.000 0.000 0.226 431 G HA3 0.106 4.066 3.960 -0.000 0.000 0.226 431 G C -0.068 174.554 174.900 -0.464 0.000 1.354 431 G CA 0.135 44.987 45.100 -0.413 0.000 0.873 431 G HN 0.906 nan 8.290 nan 0.000 0.562 432 K N -0.454 119.667 120.400 -0.466 0.000 2.126 432 K HA 0.492 4.812 4.320 -0.000 0.000 0.257 432 K C -0.019 176.372 176.600 -0.349 0.000 1.007 432 K CA -0.186 55.820 56.287 -0.468 0.000 0.928 432 K CB 0.543 32.589 32.500 -0.757 0.000 1.013 432 K HN 0.469 nan 8.250 nan 0.000 0.473 433 Y N -0.648 119.625 120.300 -0.047 0.000 2.392 433 Y HA 0.028 4.578 4.550 -0.000 0.000 0.323 433 Y C 1.725 177.622 175.900 -0.004 0.000 1.291 433 Y CA -0.328 57.752 58.100 -0.034 0.000 1.345 433 Y CB 0.839 39.295 38.460 -0.006 0.000 1.320 433 Y HN 0.303 nan 8.280 nan 0.000 0.518 434 V N 1.556 121.506 119.914 0.061 0.000 2.759 434 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 434 V C 1.303 177.497 176.094 0.166 0.000 1.080 434 V CA 1.546 63.846 62.300 0.001 0.000 1.101 434 V CB -0.348 31.324 31.823 -0.252 0.000 0.698 434 V HN 0.701 nan 8.190 nan 0.000 0.477 435 M N -0.763 118.905 119.600 0.113 0.000 2.568 435 M HA 0.170 4.650 4.480 -0.000 0.000 0.226 435 M C 0.326 176.766 176.300 0.233 0.000 1.148 435 M CA -0.633 54.720 55.300 0.088 0.000 1.007 435 M CB -1.357 31.285 32.600 0.070 0.000 1.651 435 M HN 0.359 nan 8.290 nan 0.000 0.488 436 Y N 4.156 124.540 120.300 0.140 0.000 2.717 436 Y HA 0.021 4.570 4.550 -0.000 0.000 0.330 436 Y C -1.101 174.797 175.900 -0.004 0.000 1.217 436 Y CA -0.944 57.205 58.100 0.082 0.000 1.506 436 Y CB 0.540 39.033 38.460 0.056 0.000 1.268 436 Y HN 0.138 nan 8.280 nan 0.000 0.561 437 P HA -0.066 nan 4.420 nan 0.000 0.230 437 P C -0.422 176.650 177.300 -0.379 0.000 1.158 437 P CA 1.376 64.064 63.100 -0.687 0.000 0.769 437 P CB 0.366 31.747 31.700 -0.532 0.000 0.807 438 I N -0.127 120.316 120.570 -0.211 0.000 2.465 438 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 438 I C 0.211 176.395 176.117 0.111 0.000 1.014 438 I CA -1.442 59.860 61.300 0.002 0.000 1.093 438 I CB 1.982 40.040 38.000 0.096 0.000 1.267 438 I HN -0.222 nan 8.210 nan 0.000 0.431 439 A N 6.284 129.131 122.820 0.046 0.000 2.572 439 A HA 0.229 4.549 4.320 -0.000 0.000 0.256 439 A C 0.394 178.030 177.584 0.087 0.000 1.041 439 A CA -0.059 52.002 52.037 0.040 0.000 0.790 439 A CB -0.483 18.536 19.000 0.032 0.000 0.947 439 A HN 0.668 nan 8.150 nan 0.000 0.518 440 V N 1.906 121.873 119.914 0.088 0.000 3.051 440 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 440 V C 1.281 177.408 176.094 0.055 0.000 1.083 440 V CA 0.336 62.677 62.300 0.069 0.000 1.104 440 V CB 0.895 32.748 31.823 0.050 0.000 1.027 440 V HN 1.331 nan 8.190 nan 0.000 0.483 441 S N 0.679 116.415 115.700 0.061 0.000 2.446 441 S HA 0.230 4.700 4.470 -0.000 0.000 0.225 441 S C 1.725 176.330 174.600 0.008 0.000 1.016 441 S CA 0.885 59.108 58.200 0.038 0.000 0.943 441 S CB -0.255 62.968 63.200 0.039 0.000 0.786 441 S HN 2.672 nan 8.310 nan 0.000 0.508 442 G N 1.294 110.097 108.800 0.005 0.000 2.179 442 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 442 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 442 G C 0.379 175.227 174.900 -0.086 0.000 0.977 442 G CA 0.450 45.535 45.100 -0.025 0.000 0.641 442 G HN 0.535 nan 8.290 nan 0.000 0.533 443 D N 0.158 120.452 120.400 -0.177 0.000 2.289 443 D HA 0.092 4.731 4.640 -0.000 0.000 0.207 443 D C 0.983 176.979 176.300 -0.506 0.000 0.966 443 D CA 0.759 54.533 54.000 -0.376 0.000 0.868 443 D CB 0.007 40.480 40.800 -0.545 0.000 0.943 443 D HN 0.670 nan 8.370 nan 0.000 0.514 444 H N 0.246 119.270 119.070 -0.075 0.000 2.533 444 H HA 0.189 4.745 4.556 -0.000 0.000 0.343 444 H C 0.981 176.245 175.328 -0.107 0.000 1.160 444 H CA -0.410 55.580 56.048 -0.097 0.000 1.218 444 H CB 2.001 31.687 29.762 -0.126 0.000 1.566 444 H HN -0.065 nan 8.280 nan 0.000 0.522 445 E N 1.269 121.476 120.200 0.012 0.000 2.086 445 E HA -0.231 4.118 4.350 -0.000 0.000 0.200 445 E C 0.804 177.362 176.600 -0.069 0.000 1.012 445 E CA 1.371 57.749 56.400 -0.036 0.000 0.812 445 E CB 0.219 29.896 29.700 -0.038 0.000 0.743 445 E HN 0.464 nan 8.360 nan 0.000 0.453 446 N N 0.338 118.947 118.700 -0.152 0.000 2.457 446 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 446 N C 1.034 176.436 175.510 -0.180 0.000 1.050 446 N CA 0.451 53.330 53.050 -0.285 0.000 0.906 446 N CB -0.319 37.663 38.487 -0.841 0.000 0.968 446 N HN 0.290 nan 8.380 nan 0.000 0.445 447 N N 0.823 119.455 118.700 -0.115 0.000 2.272 447 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 447 N C 0.782 176.253 175.510 -0.064 0.000 1.014 447 N CA 0.868 53.878 53.050 -0.066 0.000 0.870 447 N CB 0.047 38.521 38.487 -0.021 0.000 0.975 447 N HN 0.263 nan 8.380 nan 0.000 0.433 448 K N -0.185 120.174 120.400 -0.069 0.000 2.387 448 K HA 0.222 4.542 4.320 -0.000 0.000 0.198 448 K C -0.028 176.483 176.600 -0.147 0.000 1.022 448 K CA 0.123 56.353 56.287 -0.094 0.000 1.128 448 K CB 0.499 32.965 32.500 -0.056 0.000 0.853 448 K HN 0.118 nan 8.250 nan 0.000 0.523 449 M N -0.090 119.451 119.600 -0.099 0.000 2.705 449 M HA 0.367 4.847 4.480 -0.000 0.000 0.311 449 M C -0.641 175.556 176.300 -0.172 0.000 1.214 449 M CA -0.972 54.287 55.300 -0.069 0.000 0.920 449 M CB 1.264 33.943 32.600 0.132 0.000 1.687 449 M HN -0.227 nan 8.290 nan 0.000 0.481 450 F N 0.628 120.540 119.950 -0.063 0.000 2.404 450 F HA 0.352 4.879 4.527 -0.000 0.000 0.345 450 F C 0.962 176.516 175.800 -0.410 0.000 1.110 450 F CA -0.420 57.502 58.000 -0.129 0.000 1.130 450 F CB 1.162 40.110 39.000 -0.087 0.000 1.129 450 F HN 0.581 nan 8.300 nan 0.000 0.500 451 S N 2.319 117.773 115.700 -0.410 0.000 2.596 451 S HA 0.054 4.523 4.470 -0.000 0.000 0.260 451 S C 0.969 175.387 174.600 -0.303 0.000 1.336 451 S CA -0.725 56.961 58.200 -0.856 0.000 0.993 451 S CB 0.794 63.715 63.200 -0.464 0.000 0.923 451 S HN 0.639 nan 8.310 nan 0.000 0.567 452 Q N -0.007 119.646 119.800 -0.246 0.000 2.167 452 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 452 Q C 2.465 178.466 176.000 0.002 0.000 0.970 452 Q CA 1.249 57.007 55.803 -0.075 0.000 0.855 452 Q CB -1.235 27.475 28.738 -0.047 0.000 0.911 452 Q HN 0.836 nan 8.270 nan 0.000 0.438 453 c N 0.236 118.839 118.600 0.006 0.000 2.429 453 c HA -0.075 4.494 4.570 -0.000 0.000 0.277 453 c C 2.940 177.084 174.090 0.089 0.000 1.262 453 c CA 0.960 57.322 56.329 0.054 0.000 1.733 453 c CB -0.881 41.672 42.510 0.070 0.000 2.010 453 c HN 0.463 nan 8.230 nan 0.000 0.483 454 S N 0.176 115.947 115.700 0.119 0.000 2.395 454 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 454 S C 1.894 176.615 174.600 0.200 0.000 1.027 454 S CA 0.967 59.282 58.200 0.192 0.000 0.965 454 S CB -0.179 63.246 63.200 0.375 0.000 0.812 454 S HN 0.627 nan 8.310 nan 0.000 0.482 455 K N 0.978 121.516 120.400 0.229 0.000 2.032 455 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 455 K C 2.407 179.165 176.600 0.263 0.000 1.048 455 K CA 1.452 57.942 56.287 0.339 0.000 0.927 455 K CB -0.233 32.389 32.500 0.204 0.000 0.712 455 K HN 0.152 nan 8.250 nan 0.000 0.441 456 Q N 0.755 120.653 119.800 0.164 0.000 2.084 456 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 456 Q C 1.945 178.010 176.000 0.108 0.000 0.978 456 Q CA 1.964 57.855 55.803 0.147 0.000 0.844 456 Q CB 0.037 28.830 28.738 0.092 0.000 0.898 456 Q HN 0.195 nan 8.270 nan 0.000 0.426 457 S N -0.382 115.364 115.700 0.075 0.000 2.371 457 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 457 S C 1.858 176.445 174.600 -0.022 0.000 1.029 457 S CA 1.145 59.360 58.200 0.025 0.000 0.978 457 S CB -0.206 63.017 63.200 0.039 0.000 0.833 457 S HN 0.361 nan 8.310 nan 0.000 0.466 458 I N 0.279 120.832 120.570 -0.029 0.000 2.353 458 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 458 I C 2.348 178.318 176.117 -0.244 0.000 1.119 458 I CA 1.069 62.251 61.300 -0.197 0.000 1.417 458 I CB -0.339 37.393 38.000 -0.446 0.000 1.078 458 I HN 0.235 nan 8.210 nan 0.000 0.421 459 Y N 2.375 122.548 120.300 -0.212 0.000 2.070 459 Y HA -0.313 4.237 4.550 -0.000 0.000 0.280 459 Y C 2.463 178.215 175.900 -0.247 0.000 1.148 459 Y CA 1.608 59.596 58.100 -0.187 0.000 1.125 459 Y CB -0.524 37.905 38.460 -0.052 0.000 0.975 459 Y HN -0.037 nan 8.280 nan 0.000 0.492 460 K N -0.856 119.340 120.400 -0.340 0.000 2.089 460 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 460 K C 1.974 178.367 176.600 -0.345 0.000 1.048 460 K CA 2.349 58.397 56.287 -0.397 0.000 0.926 460 K CB -0.388 31.977 32.500 -0.225 0.000 0.714 460 K HN 0.374 nan 8.250 nan 0.000 0.448 461 T N 1.357 115.743 114.554 -0.279 0.000 2.737 461 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 461 T C 1.911 176.376 174.700 -0.391 0.000 1.038 461 T CA 1.138 63.067 62.100 -0.285 0.000 1.144 461 T CB -0.182 68.548 68.868 -0.230 0.000 0.866 461 T HN 0.130 nan 8.240 nan 0.000 0.434 462 I N 1.085 121.389 120.570 -0.444 0.000 2.163 462 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 462 I C 2.776 178.611 176.117 -0.469 0.000 1.085 462 I CA 1.515 62.465 61.300 -0.584 0.000 1.347 462 I CB -0.450 37.210 38.000 -0.568 0.000 1.044 462 I HN 0.338 nan 8.210 nan 0.000 0.408 463 E N 0.499 120.476 120.200 -0.372 0.000 2.171 463 E HA -0.293 4.056 4.350 -0.000 0.000 0.197 463 E C 2.206 178.643 176.600 -0.272 0.000 0.997 463 E CA 1.823 58.031 56.400 -0.321 0.000 0.810 463 E CB 0.029 29.342 29.700 -0.644 0.000 0.738 463 E HN 0.440 nan 8.360 nan 0.000 0.467 464 S N -0.881 114.634 115.700 -0.307 0.000 2.441 464 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 464 S C 1.679 176.116 174.600 -0.271 0.000 1.043 464 S CA 0.171 58.222 58.200 -0.249 0.000 0.948 464 S CB 0.192 63.258 63.200 -0.223 0.000 0.810 464 S HN 0.052 nan 8.310 nan 0.000 0.504 465 K N 1.242 121.414 120.400 -0.379 0.000 2.356 465 K HA 0.392 4.712 4.320 -0.000 0.000 0.195 465 K C 2.212 178.471 176.600 -0.569 0.000 1.037 465 K CA 0.784 56.831 56.287 -0.400 0.000 1.014 465 K CB -0.475 31.804 32.500 -0.368 0.000 0.815 465 K HN 0.423 nan 8.250 nan 0.000 0.507 466 A N 1.870 124.185 122.820 -0.842 0.000 1.865 466 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 466 A C 2.124 179.555 177.584 -0.255 0.000 1.191 466 A CA 1.544 53.032 52.037 -0.915 0.000 0.623 466 A CB -0.558 18.056 19.000 -0.642 0.000 0.826 466 A HN 0.353 nan 8.150 nan 0.000 0.444 467 Q N -0.949 118.752 119.800 -0.166 0.000 2.248 467 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 467 Q C 1.945 177.917 176.000 -0.047 0.000 0.984 467 Q CA 1.433 57.198 55.803 -0.064 0.000 0.875 467 Q CB -0.077 28.625 28.738 -0.059 0.000 0.910 467 Q HN 0.675 nan 8.270 nan 0.000 0.433 468 E N -0.874 119.278 120.200 -0.080 0.000 2.086 468 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 468 E C 1.704 178.311 176.600 0.012 0.000 0.975 468 E CA 1.386 57.760 56.400 -0.043 0.000 0.813 468 E CB 0.453 30.111 29.700 -0.071 0.000 0.768 468 E HN 0.522 nan 8.360 nan 0.000 0.457 469 c N -1.262 117.379 118.600 0.069 0.000 4.095 469 c HA 0.417 4.987 4.570 -0.000 0.000 0.327 469 c C 0.183 174.441 174.090 0.281 0.000 1.811 469 c CA -0.810 55.602 56.329 0.138 0.000 1.785 469 c CB -1.024 41.545 42.510 0.100 0.000 3.120 469 c HN -0.134 nan 8.230 nan 0.000 0.621 470 F N 3.106 123.042 119.950 -0.022 0.000 2.389 470 F HA 0.604 5.131 4.527 -0.000 0.000 0.337 470 F C 0.787 176.600 175.800 0.022 0.000 1.112 470 F CA 0.216 58.224 58.000 0.013 0.000 1.192 470 F CB 0.593 39.628 39.000 0.057 0.000 1.185 470 F HN 0.354 nan 8.300 nan 0.000 0.552 471 Q N -0.061 119.824 119.800 0.142 0.000 2.572 471 Q HA 0.295 4.635 4.340 -0.000 0.000 0.284 471 Q C -0.883 175.156 176.000 0.064 0.000 1.091 471 Q CA -1.159 54.691 55.803 0.080 0.000 0.840 471 Q CB 2.020 30.776 28.738 0.031 0.000 1.433 471 Q HN 0.591 nan 8.270 nan 0.000 0.471 472 E N 1.212 121.435 120.200 0.038 0.000 2.392 472 E HA 0.012 4.362 4.350 -0.000 0.000 0.264 472 E C -0.589 176.015 176.600 0.008 0.000 1.024 472 E CA -0.160 56.252 56.400 0.021 0.000 0.903 472 E CB 0.753 30.461 29.700 0.013 0.000 0.963 472 E HN 0.293 nan 8.360 nan 0.000 0.432 473 R N 2.693 123.193 120.500 -0.000 0.000 2.449 473 R HA 0.060 4.400 4.340 -0.000 0.000 0.296 473 R C -0.780 175.518 176.300 -0.005 0.000 1.047 473 R CA 0.000 56.097 56.100 -0.006 0.000 1.018 473 R CB 0.543 30.837 30.300 -0.010 0.000 0.962 473 R HN 0.384 nan 8.270 nan 0.000 0.428 474 S N 3.240 118.937 115.700 -0.004 0.000 2.632 474 S HA 0.220 4.690 4.470 -0.000 0.000 0.271 474 S C -0.094 174.504 174.600 -0.003 0.000 1.260 474 S CA -0.935 57.263 58.200 -0.003 0.000 1.010 474 S CB 0.970 64.168 63.200 -0.003 0.000 0.965 474 S HN 0.646 nan 8.310 nan 0.000 0.534 475 N N 0.000 118.699 118.700 -0.002 0.000 1.763 475 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 475 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 475 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667