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 2bfw_1_A DATA FIRST_RESID 218 DATA SEQUENCE GIDCSFWNES YLTGSRDERK KSLLSKFGMD EGVTFMFIGR FDRGQKGVDV DATA SEQUENCE LLKAIEILSS KKEFQEMRFI IIGKGDPELE GWARSLEEKH GNVKVITEML DATA SEQUENCE SREFVRELYG SVDFVIIPSY FEPFGLVALE AMCLGAIPIA SAVGGLRDII DATA SEQUENCE TNETGILVKA GDPGELANAI LKALELSRSD LSKFRENCKK RAMSFS 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 218 G HA2 0.000 nan 3.960 nan 0.000 0.244 218 G HA3 0.000 3.889 3.960 -0.118 0.000 0.244 218 G C 0.000 174.923 174.900 0.038 0.000 0.946 218 G CA 0.000 45.122 45.100 0.036 0.000 0.502 219 I N 0.835 121.448 120.570 0.072 0.000 2.365 219 I HA 0.419 4.518 4.170 -0.118 0.000 0.291 219 I C -0.595 175.622 176.117 0.165 0.000 1.004 219 I CA -0.699 60.652 61.300 0.084 0.000 1.311 219 I CB 1.290 39.310 38.000 0.033 0.000 1.401 219 I HN 0.361 nan 8.210 nan 0.000 0.491 220 D N 6.981 127.541 120.400 0.267 0.000 2.453 220 D HA 0.121 4.690 4.640 -0.118 0.000 0.223 220 D C 0.688 177.223 176.300 0.392 0.000 1.183 220 D CA -0.162 54.017 54.000 0.298 0.000 0.933 220 D CB 0.475 41.443 40.800 0.280 0.000 1.038 220 D HN 0.647 nan 8.370 nan 0.000 0.513 221 C N 1.664 121.128 119.300 0.274 0.000 2.437 221 C HA -0.096 4.293 4.460 -0.118 0.000 0.283 221 C C 2.690 177.824 174.990 0.240 0.000 1.424 221 C CA 0.951 60.124 59.018 0.258 0.000 1.782 221 C CB -1.203 26.643 27.740 0.177 0.000 1.833 221 C HN 0.734 nan 8.230 nan 0.000 0.532 222 S N 0.022 115.855 115.700 0.221 0.000 2.402 222 S HA -0.138 4.261 4.470 -0.118 0.000 0.229 222 S C 1.564 176.327 174.600 0.271 0.000 1.021 222 S CA 1.178 59.502 58.200 0.206 0.000 0.974 222 S CB -0.567 62.730 63.200 0.162 0.000 0.800 222 S HN 0.639 nan 8.310 nan 0.000 0.484 223 F N 0.556 120.534 119.950 0.048 0.000 2.343 223 F HA 0.406 4.859 4.527 -0.124 0.000 0.286 223 F C 0.084 175.717 175.800 -0.278 0.000 1.057 223 F CA -0.635 57.225 58.000 -0.234 0.000 1.365 223 F CB 0.139 38.864 39.000 -0.458 0.000 1.114 223 F HN 0.131 nan 8.300 nan 0.000 0.545 224 W N 3.919 125.369 121.300 0.249 0.000 2.072 224 W HA 0.246 4.860 4.660 -0.077 0.000 0.413 224 W C -0.592 176.000 176.519 0.121 0.000 0.865 224 W CA -0.480 56.964 57.345 0.165 0.000 1.579 224 W CB -0.532 29.064 29.460 0.227 0.000 1.720 224 W HN 0.091 nan 8.180 nan 0.000 0.301 225 N N -1.730 117.126 118.700 0.260 0.000 2.825 225 N HA 0.210 4.879 4.740 -0.118 0.000 0.253 225 N C 0.035 175.655 175.510 0.183 0.000 1.426 225 N CA -0.941 52.235 53.050 0.210 0.000 0.851 225 N CB 1.114 39.696 38.487 0.159 0.000 1.470 225 N HN 0.142 nan 8.380 nan 0.000 0.517 226 E N -0.563 119.700 120.200 0.105 0.000 2.427 226 E HA -0.108 4.171 4.350 -0.118 0.000 0.196 226 E C 0.977 177.584 176.600 0.011 0.000 1.028 226 E CA 0.883 57.324 56.400 0.068 0.000 0.864 226 E CB -0.027 29.698 29.700 0.041 0.000 0.813 226 E HN 0.690 nan 8.360 nan 0.000 0.514 227 S N 0.264 115.922 115.700 -0.070 0.000 2.400 227 S HA -0.221 4.178 4.470 -0.118 0.000 0.232 227 S C 1.658 176.095 174.600 -0.271 0.000 1.025 227 S CA 0.933 59.001 58.200 -0.220 0.000 0.993 227 S CB -0.541 62.445 63.200 -0.356 0.000 0.808 227 S HN 0.358 nan 8.310 nan 0.000 0.478 228 Y N 1.668 121.903 120.300 -0.108 0.000 2.583 228 Y HA 0.396 4.875 4.550 -0.119 0.000 0.293 228 Y C 0.966 176.805 175.900 -0.103 0.000 1.157 228 Y CA -0.101 57.920 58.100 -0.132 0.000 1.315 228 Y CB -0.218 38.107 38.460 -0.224 0.000 1.021 228 Y HN 0.224 nan 8.280 nan 0.000 0.536 229 L N -0.147 121.103 121.223 0.044 0.000 2.334 229 L HA 0.376 4.645 4.340 -0.118 0.000 0.275 229 L C 0.138 177.003 176.870 -0.008 0.000 1.036 229 L CA -0.612 54.240 54.840 0.020 0.000 0.807 229 L CB 1.497 43.575 42.059 0.031 0.000 1.231 229 L HN -0.151 nan 8.230 nan 0.000 0.438 230 T N 1.370 115.916 114.554 -0.013 0.000 2.837 230 T HA 0.556 4.835 4.350 -0.118 0.000 0.285 230 T C 0.502 175.189 174.700 -0.021 0.000 0.984 230 T CA 0.555 62.641 62.100 -0.023 0.000 1.049 230 T CB 1.583 70.434 68.868 -0.027 0.000 0.947 230 T HN 0.988 nan 8.240 nan 0.000 0.472 231 G N 3.042 111.828 108.800 -0.024 0.000 2.552 231 G HA2 -0.197 3.692 3.960 -0.118 0.000 0.265 231 G HA3 -0.197 3.692 3.960 -0.118 0.000 0.265 231 G C 0.111 174.999 174.900 -0.020 0.000 1.234 231 G CA -0.125 44.961 45.100 -0.022 0.000 0.944 231 G HN 1.402 nan 8.290 nan 0.000 0.568 232 S N -1.030 114.658 115.700 -0.019 0.000 2.681 232 S HA 0.682 5.081 4.470 -0.118 0.000 0.299 232 S C 1.234 175.823 174.600 -0.019 0.000 1.113 232 S CA 0.503 58.692 58.200 -0.019 0.000 1.013 232 S CB 2.235 65.423 63.200 -0.020 0.000 1.076 232 S HN 1.054 nan 8.310 nan 0.000 0.534 233 R N 0.397 120.885 120.500 -0.020 0.000 2.083 233 R HA -0.134 4.136 4.340 -0.118 0.000 0.237 233 R C 1.089 177.372 176.300 -0.029 0.000 1.137 233 R CA 2.223 58.309 56.100 -0.024 0.000 0.951 233 R CB -0.630 29.650 30.300 -0.033 0.000 0.851 233 R HN 0.769 nan 8.270 nan 0.000 0.434 234 D N 0.303 120.685 120.400 -0.030 0.000 2.104 234 D HA -0.184 4.385 4.640 -0.118 0.000 0.194 234 D C 1.773 178.057 176.300 -0.027 0.000 0.994 234 D CA 1.511 55.492 54.000 -0.030 0.000 0.830 234 D CB -0.231 40.553 40.800 -0.026 0.000 0.959 234 D HN 0.421 nan 8.370 nan 0.000 0.452 235 E N 0.349 120.533 120.200 -0.025 0.000 2.038 235 E HA -0.149 4.130 4.350 -0.118 0.000 0.195 235 E C 2.307 178.890 176.600 -0.029 0.000 1.000 235 E CA 0.839 57.224 56.400 -0.026 0.000 0.803 235 E CB 0.031 29.716 29.700 -0.024 0.000 0.750 235 E HN 0.208 nan 8.360 nan 0.000 0.448 236 R N 0.714 121.199 120.500 -0.025 0.000 2.081 236 R HA -0.125 4.145 4.340 -0.118 0.000 0.235 236 R C 2.411 178.695 176.300 -0.028 0.000 1.131 236 R CA 1.210 57.296 56.100 -0.023 0.000 0.960 236 R CB -0.202 30.092 30.300 -0.009 0.000 0.856 236 R HN 0.030 nan 8.270 nan 0.000 0.436 237 K N 1.309 121.693 120.400 -0.026 0.000 2.057 237 K HA -0.192 4.057 4.320 -0.118 0.000 0.207 237 K C 2.129 178.708 176.600 -0.036 0.000 1.049 237 K CA 1.444 57.715 56.287 -0.026 0.000 0.931 237 K CB 0.016 32.497 32.500 -0.033 0.000 0.714 237 K HN -0.023 nan 8.250 nan 0.000 0.440 238 K N 0.204 120.582 120.400 -0.036 0.000 2.032 238 K HA -0.157 4.092 4.320 -0.118 0.000 0.209 238 K C 2.218 178.785 176.600 -0.055 0.000 1.048 238 K CA 1.815 58.080 56.287 -0.037 0.000 0.927 238 K CB -0.260 32.222 32.500 -0.029 0.000 0.712 238 K HN 0.063 nan 8.250 nan 0.000 0.441 239 S N 0.605 116.268 115.700 -0.062 0.000 2.356 239 S HA -0.155 4.244 4.470 -0.118 0.000 0.223 239 S C 1.950 176.465 174.600 -0.142 0.000 1.032 239 S CA 1.245 59.396 58.200 -0.083 0.000 1.005 239 S CB -0.371 62.788 63.200 -0.068 0.000 0.867 239 S HN 0.381 nan 8.310 nan 0.000 0.449 240 L N 1.734 122.868 121.223 -0.149 0.000 1.989 240 L HA 0.002 4.271 4.340 -0.118 0.000 0.211 240 L C 2.191 178.793 176.870 -0.447 0.000 1.071 240 L CA 1.869 56.548 54.840 -0.268 0.000 0.749 240 L CB -0.820 41.168 42.059 -0.119 0.000 0.890 240 L HN 0.413 nan 8.230 nan 0.000 0.431 241 L N -1.102 120.009 121.223 -0.186 0.000 2.083 241 L HA -0.201 4.068 4.340 -0.118 0.000 0.209 241 L C 2.729 179.551 176.870 -0.080 0.000 1.083 241 L CA 1.437 56.239 54.840 -0.063 0.000 0.752 241 L CB -0.832 41.243 42.059 0.027 0.000 0.899 241 L HN 0.416 nan 8.230 nan 0.000 0.433 242 S N 0.084 115.722 115.700 -0.102 0.000 2.370 242 S HA -0.223 4.176 4.470 -0.118 0.000 0.226 242 S C 2.005 176.555 174.600 -0.083 0.000 1.033 242 S CA 1.481 59.642 58.200 -0.064 0.000 1.011 242 S CB -0.059 63.106 63.200 -0.058 0.000 0.852 242 S HN 0.336 nan 8.310 nan 0.000 0.457 243 K N -0.334 119.938 120.400 -0.213 0.000 2.211 243 K HA -0.048 4.201 4.320 -0.118 0.000 0.204 243 K C 1.028 177.597 176.600 -0.053 0.000 1.047 243 K CA 1.281 57.444 56.287 -0.205 0.000 0.935 243 K CB -0.226 32.061 32.500 -0.355 0.000 0.728 243 K HN 0.430 nan 8.250 nan 0.000 0.452 244 F N -0.081 119.898 119.950 0.048 0.000 2.732 244 F HA 0.240 4.695 4.527 -0.120 0.000 0.303 244 F C 1.325 177.152 175.800 0.045 0.000 1.110 244 F CA -0.102 57.929 58.000 0.051 0.000 1.355 244 F CB -0.193 38.841 39.000 0.057 0.000 1.081 244 F HN 0.104 nan 8.300 nan 0.000 0.565 245 G N 0.927 109.826 108.800 0.166 0.000 2.198 245 G HA2 -0.313 3.577 3.960 -0.118 0.000 0.257 245 G HA3 -0.313 3.577 3.960 -0.118 0.000 0.257 245 G C 0.019 174.981 174.900 0.103 0.000 1.042 245 G CA 0.075 45.241 45.100 0.110 0.000 0.791 245 G HN 0.301 nan 8.290 nan 0.000 0.502 246 M N 0.150 119.815 119.600 0.108 0.000 2.535 246 M HA 0.430 4.839 4.480 -0.118 0.000 0.314 246 M C -0.295 176.035 176.300 0.050 0.000 1.153 246 M CA -1.051 54.302 55.300 0.088 0.000 0.924 246 M CB 1.440 34.114 32.600 0.124 0.000 1.710 246 M HN -0.023 nan 8.290 nan 0.000 0.451 247 D N 1.509 121.930 120.400 0.035 0.000 2.393 247 D HA 0.103 4.672 4.640 -0.118 0.000 0.246 247 D C -0.282 176.025 176.300 0.012 0.000 1.275 247 D CA 0.062 54.074 54.000 0.019 0.000 0.979 247 D CB 0.529 41.339 40.800 0.016 0.000 1.101 247 D HN 0.481 nan 8.370 nan 0.000 0.505 248 E N -0.592 119.610 120.200 0.002 0.000 2.384 248 E HA 0.457 4.736 4.350 -0.118 0.000 0.266 248 E C 0.137 176.733 176.600 -0.007 0.000 1.012 248 E CA -0.035 56.362 56.400 -0.005 0.000 0.901 248 E CB 0.757 30.451 29.700 -0.010 0.000 0.967 248 E HN 0.432 nan 8.360 nan 0.000 0.435 249 G N 0.825 109.615 108.800 -0.017 0.000 2.623 249 G HA2 0.313 4.202 3.960 -0.118 0.000 0.290 249 G HA3 0.313 4.202 3.960 -0.118 0.000 0.290 249 G C -1.057 173.815 174.900 -0.046 0.000 1.437 249 G CA -0.848 44.238 45.100 -0.023 0.000 0.798 249 G HN 0.354 nan 8.290 nan 0.000 0.488 250 V N 1.103 120.992 119.914 -0.041 0.000 2.485 250 V HA 0.320 4.369 4.120 -0.118 0.000 0.287 250 V C 0.388 176.345 176.094 -0.230 0.000 1.022 250 V CA 0.301 62.537 62.300 -0.107 0.000 1.067 250 V CB 0.676 32.487 31.823 -0.020 0.000 0.967 250 V HN 0.677 nan 8.190 nan 0.000 0.479 251 T N 6.827 121.187 114.554 -0.324 0.000 2.770 251 T HA 0.621 4.900 4.350 -0.118 0.000 0.283 251 T C -0.610 173.870 174.700 -0.366 0.000 0.988 251 T CA -0.076 61.877 62.100 -0.245 0.000 0.957 251 T CB 0.466 69.282 68.868 -0.087 0.000 0.930 251 T HN 0.300 nan 8.240 nan 0.000 0.443 252 F N 2.739 122.616 119.950 -0.121 0.000 2.458 252 F HA 0.635 5.085 4.527 -0.128 0.000 0.336 252 F C 0.207 176.063 175.800 0.094 0.000 1.114 252 F CA -1.055 56.942 58.000 -0.006 0.000 0.987 252 F CB 1.673 40.573 39.000 -0.165 0.000 1.130 252 F HN 0.265 nan 8.300 nan 0.000 0.458 253 M N 4.832 124.621 119.600 0.315 0.000 2.395 253 M HA 0.493 4.902 4.480 -0.118 0.000 0.307 253 M C -1.932 174.564 176.300 0.326 0.000 1.091 253 M CA -0.776 54.698 55.300 0.289 0.000 0.919 253 M CB 1.969 34.697 32.600 0.213 0.000 1.662 253 M HN 0.636 nan 8.290 nan 0.000 0.440 254 F N 6.085 126.134 119.950 0.165 0.000 2.482 254 F HA 0.714 5.172 4.527 -0.115 0.000 0.331 254 F C -1.678 174.197 175.800 0.126 0.000 1.115 254 F CA -0.579 57.497 58.000 0.126 0.000 0.955 254 F CB 0.968 40.011 39.000 0.071 0.000 1.136 254 F HN 0.451 nan 8.300 nan 0.000 0.452 255 I N 6.004 126.232 120.570 -0.570 0.000 2.439 255 I HA 0.742 4.841 4.170 -0.118 0.000 0.285 255 I C -0.162 175.542 176.117 -0.688 0.000 1.021 255 I CA -0.561 60.489 61.300 -0.416 0.000 1.091 255 I CB 1.544 39.457 38.000 -0.145 0.000 1.242 255 I HN 0.848 nan 8.210 nan 0.000 0.439 256 G N 4.325 112.871 108.800 -0.425 0.000 2.340 256 G HA2 0.258 4.147 3.960 -0.118 0.000 0.298 256 G HA3 0.258 4.147 3.960 -0.118 0.000 0.298 256 G C -1.525 173.554 174.900 0.298 0.000 1.498 256 G CA -1.083 43.925 45.100 -0.154 0.000 0.847 256 G HN 0.581 nan 8.290 nan 0.000 0.594 257 R N -0.519 120.135 120.500 0.257 0.000 2.640 257 R HA 0.278 4.547 4.340 -0.118 0.000 0.270 257 R C -0.546 176.095 176.300 0.569 0.000 1.024 257 R CA -0.009 56.282 56.100 0.318 0.000 1.085 257 R CB 0.033 30.454 30.300 0.202 0.000 0.963 257 R HN 0.194 nan 8.270 nan 0.000 0.426 258 F N 4.870 124.921 119.950 0.169 0.000 2.405 258 F HA 0.196 4.650 4.527 -0.122 0.000 0.358 258 F C -0.060 175.806 175.800 0.111 0.000 1.151 258 F CA -0.854 57.221 58.000 0.125 0.000 1.161 258 F CB 0.146 39.194 39.000 0.080 0.000 1.245 258 F HN 0.593 nan 8.300 nan 0.000 0.545 259 D N 0.568 121.126 120.400 0.263 0.000 2.636 259 D HA 0.448 5.017 4.640 -0.118 0.000 0.275 259 D C 0.515 176.901 176.300 0.145 0.000 1.130 259 D CA -0.840 53.270 54.000 0.185 0.000 1.031 259 D CB 1.150 42.050 40.800 0.166 0.000 1.451 259 D HN 0.183 nan 8.370 nan 0.000 0.505 260 R N -1.275 119.285 120.500 0.099 0.000 2.237 260 R HA 0.353 4.622 4.340 -0.118 0.000 0.195 260 R C 0.902 177.194 176.300 -0.013 0.000 0.956 260 R CA 0.588 56.726 56.100 0.065 0.000 1.029 260 R CB 0.526 30.846 30.300 0.032 0.000 0.972 260 R HN 0.585 nan 8.270 nan 0.000 0.493 261 G N -0.819 107.949 108.800 -0.053 0.000 4.765 261 G HA2 0.039 3.928 3.960 -0.118 0.000 0.276 261 G HA3 0.039 3.928 3.960 -0.118 0.000 0.276 261 G C 0.385 175.246 174.900 -0.065 0.000 0.986 261 G CA -0.300 44.607 45.100 -0.321 0.000 0.755 261 G HN -0.033 nan 8.290 nan 0.000 0.391 262 Q N 0.294 120.226 119.800 0.220 0.000 2.642 262 Q HA 0.232 4.501 4.340 -0.118 0.000 0.202 262 Q C 1.442 177.674 176.000 0.387 0.000 0.845 262 Q CA 0.422 56.420 55.803 0.325 0.000 0.873 262 Q CB -0.128 28.769 28.738 0.265 0.000 1.190 262 Q HN 0.090 nan 8.270 nan 0.000 0.642 263 K N 0.411 121.007 120.400 0.326 0.000 2.393 263 K HA 0.230 4.479 4.320 -0.118 0.000 0.193 263 K C 0.703 177.492 176.600 0.315 0.000 1.026 263 K CA 0.646 57.114 56.287 0.302 0.000 1.064 263 K CB 0.531 33.226 32.500 0.325 0.000 0.833 263 K HN 0.522 nan 8.250 nan 0.000 0.521 264 G N 1.596 110.559 108.800 0.272 0.000 2.160 264 G HA2 -0.268 3.621 3.960 -0.118 0.000 0.251 264 G HA3 -0.268 3.621 3.960 -0.118 0.000 0.251 264 G C 0.878 175.704 174.900 -0.122 0.000 1.008 264 G CA 0.474 45.628 45.100 0.090 0.000 0.724 264 G HN 0.192 nan 8.290 nan 0.000 0.514 265 V N 1.180 120.942 119.914 -0.253 0.000 2.392 265 V HA -0.207 3.842 4.120 -0.118 0.000 0.249 265 V C 2.874 178.594 176.094 -0.623 0.000 1.059 265 V CA 3.179 65.000 62.300 -0.797 0.000 1.051 265 V CB -0.224 30.972 31.823 -1.045 0.000 0.658 265 V HN 0.760 nan 8.190 nan 0.000 0.455 266 D N -0.388 119.834 120.400 -0.297 0.000 2.123 266 D HA -0.179 4.391 4.640 -0.118 0.000 0.196 266 D C 2.028 178.232 176.300 -0.161 0.000 0.992 266 D CA 1.931 55.844 54.000 -0.145 0.000 0.833 266 D CB -0.836 40.071 40.800 0.178 0.000 0.954 266 D HN 0.426 nan 8.370 nan 0.000 0.455 267 V N 0.832 120.666 119.914 -0.134 0.000 2.358 267 V HA -0.203 3.847 4.120 -0.118 0.000 0.246 267 V C 2.668 178.616 176.094 -0.242 0.000 1.047 267 V CA 1.300 63.515 62.300 -0.142 0.000 1.035 267 V CB -0.698 31.023 31.823 -0.169 0.000 0.658 267 V HN 0.138 nan 8.190 nan 0.000 0.452 268 L N -0.139 120.871 121.223 -0.355 0.000 2.017 268 L HA -0.122 4.147 4.340 -0.118 0.000 0.208 268 L C 2.199 178.765 176.870 -0.507 0.000 1.073 268 L CA 1.890 56.482 54.840 -0.413 0.000 0.745 268 L CB -0.577 41.174 42.059 -0.513 0.000 0.894 268 L HN 0.201 nan 8.230 nan 0.000 0.432 269 L N -0.870 119.947 121.223 -0.676 0.000 2.083 269 L HA -0.216 4.053 4.340 -0.118 0.000 0.209 269 L C 2.568 179.159 176.870 -0.465 0.000 1.083 269 L CA 1.378 55.724 54.840 -0.823 0.000 0.752 269 L CB -0.636 40.435 42.059 -1.646 0.000 0.899 269 L HN 0.259 nan 8.230 nan 0.000 0.433 270 K N 0.237 120.486 120.400 -0.251 0.000 2.057 270 K HA -0.126 4.123 4.320 -0.118 0.000 0.207 270 K C 2.280 178.797 176.600 -0.137 0.000 1.049 270 K CA 1.329 57.596 56.287 -0.033 0.000 0.931 270 K CB -0.243 32.287 32.500 0.051 0.000 0.714 270 K HN 0.271 nan 8.250 nan 0.000 0.440 271 A N 1.430 124.124 122.820 -0.209 0.000 1.902 271 A HA -0.152 4.097 4.320 -0.118 0.000 0.217 271 A C 2.107 179.513 177.584 -0.296 0.000 1.181 271 A CA 1.289 53.193 52.037 -0.221 0.000 0.623 271 A CB -0.595 18.274 19.000 -0.218 0.000 0.818 271 A HN 0.178 nan 8.150 nan 0.000 0.443 272 I N -0.357 119.963 120.570 -0.416 0.000 2.208 272 I HA -0.287 3.812 4.170 -0.118 0.000 0.245 272 I C 2.500 178.327 176.117 -0.483 0.000 1.097 272 I CA 1.720 62.704 61.300 -0.526 0.000 1.363 272 I CB -0.477 37.134 38.000 -0.648 0.000 1.051 272 I HN 0.444 nan 8.210 nan 0.000 0.413 273 E N 0.902 120.917 120.200 -0.308 0.000 2.077 273 E HA -0.214 4.065 4.350 -0.118 0.000 0.193 273 E C 2.295 178.749 176.600 -0.244 0.000 0.989 273 E CA 1.316 57.587 56.400 -0.214 0.000 0.800 273 E CB -0.126 29.551 29.700 -0.038 0.000 0.746 273 E HN 0.492 nan 8.360 nan 0.000 0.452 274 I N 0.960 121.407 120.570 -0.205 0.000 2.208 274 I HA -0.290 3.809 4.170 -0.118 0.000 0.245 274 I C 2.257 178.243 176.117 -0.218 0.000 1.097 274 I CA 1.121 62.318 61.300 -0.171 0.000 1.363 274 I CB -0.173 37.751 38.000 -0.127 0.000 1.051 274 I HN 0.116 nan 8.210 nan 0.000 0.413 275 L N 0.210 121.258 121.223 -0.293 0.000 2.313 275 L HA -0.109 4.160 4.340 -0.118 0.000 0.214 275 L C 2.666 179.221 176.870 -0.525 0.000 1.119 275 L CA 1.065 55.742 54.840 -0.272 0.000 0.809 275 L CB -0.531 41.466 42.059 -0.104 0.000 0.933 275 L HN 0.333 nan 8.230 nan 0.000 0.449 276 S N -0.852 114.289 115.700 -0.931 0.000 2.469 276 S HA -0.139 4.260 4.470 -0.118 0.000 0.238 276 S C 1.932 176.245 174.600 -0.478 0.000 0.998 276 S CA 1.029 58.437 58.200 -1.320 0.000 0.957 276 S CB -0.440 62.027 63.200 -1.222 0.000 0.764 276 S HN 0.517 nan 8.310 nan 0.000 0.514 277 S N 0.350 115.889 115.700 -0.267 0.000 2.593 277 S HA 0.272 4.671 4.470 -0.118 0.000 0.217 277 S C 0.348 174.920 174.600 -0.048 0.000 0.966 277 S CA -0.559 57.577 58.200 -0.107 0.000 0.914 277 S CB -0.251 62.900 63.200 -0.082 0.000 0.776 277 S HN 0.462 nan 8.310 nan 0.000 0.523 278 K N 1.251 121.626 120.400 -0.042 0.000 2.130 278 K HA 0.378 4.627 4.320 -0.118 0.000 0.268 278 K C 0.366 177.024 176.600 0.097 0.000 0.983 278 K CA -0.892 55.411 56.287 0.027 0.000 0.893 278 K CB 0.919 33.434 32.500 0.026 0.000 1.066 278 K HN -0.140 nan 8.250 nan 0.000 0.450 279 K N 1.903 122.352 120.400 0.081 0.000 2.103 279 K HA -0.176 4.073 4.320 -0.118 0.000 0.207 279 K C 1.272 177.941 176.600 0.115 0.000 1.048 279 K CA 1.588 57.932 56.287 0.094 0.000 0.930 279 K CB 0.130 32.668 32.500 0.064 0.000 0.716 279 K HN 0.623 nan 8.250 nan 0.000 0.444 280 E N -0.205 120.060 120.200 0.108 0.000 2.338 280 E HA -0.149 4.130 4.350 -0.118 0.000 0.197 280 E C 1.620 178.308 176.600 0.146 0.000 1.007 280 E CA 0.233 56.696 56.400 0.104 0.000 0.849 280 E CB -0.217 29.532 29.700 0.083 0.000 0.774 280 E HN 0.172 nan 8.360 nan 0.000 0.506 281 F N 2.125 122.089 119.950 0.024 0.000 2.154 281 F HA -0.254 4.200 4.527 -0.121 0.000 0.301 281 F C 1.987 177.825 175.800 0.063 0.000 1.087 281 F CA 1.654 59.676 58.000 0.037 0.000 1.274 281 F CB -0.067 38.926 39.000 -0.012 0.000 1.009 281 F HN -0.033 nan 8.300 nan 0.000 0.485 282 Q N -0.341 119.482 119.800 0.038 0.000 2.291 282 Q HA -0.185 4.084 4.340 -0.118 0.000 0.206 282 Q C 1.632 177.595 176.000 -0.061 0.000 0.976 282 Q CA 1.563 57.344 55.803 -0.037 0.000 0.875 282 Q CB -0.236 28.532 28.738 0.049 0.000 0.927 282 Q HN 0.586 nan 8.270 nan 0.000 0.450 283 E N -0.295 119.889 120.200 -0.028 0.000 2.489 283 E HA 0.062 4.341 4.350 -0.118 0.000 0.193 283 E C 0.007 176.593 176.600 -0.024 0.000 1.057 283 E CA 0.015 56.410 56.400 -0.009 0.000 0.866 283 E CB 0.304 30.022 29.700 0.030 0.000 0.916 283 E HN 0.317 nan 8.360 nan 0.000 0.500 284 M N 0.995 120.536 119.600 -0.098 0.000 2.478 284 M HA 0.372 4.781 4.480 -0.118 0.000 0.327 284 M C -0.047 176.106 176.300 -0.245 0.000 1.187 284 M CA -0.497 54.724 55.300 -0.132 0.000 1.022 284 M CB 1.421 33.889 32.600 -0.220 0.000 1.629 284 M HN -0.282 nan 8.290 nan 0.000 0.461 285 R N 1.773 122.128 120.500 -0.242 0.000 2.621 285 R HA 0.622 4.891 4.340 -0.118 0.000 0.292 285 R C -1.734 174.379 176.300 -0.311 0.000 0.969 285 R CA -0.427 55.570 56.100 -0.170 0.000 0.887 285 R CB 1.538 31.819 30.300 -0.033 0.000 1.180 285 R HN 0.568 nan 8.270 nan 0.000 0.450 286 F N 2.429 122.430 119.950 0.085 0.000 2.493 286 F HA 0.532 4.984 4.527 -0.125 0.000 0.329 286 F C 0.391 176.229 175.800 0.064 0.000 1.126 286 F CA -0.696 57.367 58.000 0.106 0.000 0.937 286 F CB 1.642 40.666 39.000 0.041 0.000 1.146 286 F HN 0.213 nan 8.300 nan 0.000 0.442 287 I N 5.287 126.005 120.570 0.247 0.000 2.382 287 I HA 0.406 4.505 4.170 -0.118 0.000 0.286 287 I C -0.781 175.452 176.117 0.192 0.000 1.002 287 I CA -0.368 61.011 61.300 0.130 0.000 1.135 287 I CB 1.354 39.429 38.000 0.124 0.000 1.288 287 I HN 0.446 nan 8.210 nan 0.000 0.448 288 I N 7.685 128.346 120.570 0.152 0.000 2.382 288 I HA 0.440 4.539 4.170 -0.118 0.000 0.285 288 I C -0.500 175.801 176.117 0.305 0.000 1.007 288 I CA -0.329 61.126 61.300 0.259 0.000 1.142 288 I CB 1.265 39.330 38.000 0.109 0.000 1.289 288 I HN 0.389 nan 8.210 nan 0.000 0.453 289 I N 5.668 126.464 120.570 0.376 0.000 2.406 289 I HA 0.851 4.950 4.170 -0.118 0.000 0.290 289 I C 0.400 176.706 176.117 0.314 0.000 0.999 289 I CA -0.350 61.081 61.300 0.219 0.000 1.124 289 I CB 1.831 39.847 38.000 0.026 0.000 1.289 289 I HN 0.736 nan 8.210 nan 0.000 0.441 290 G N 5.178 114.012 108.800 0.057 0.000 2.336 290 G HA2 0.321 4.210 3.960 -0.118 0.000 0.300 290 G HA3 0.321 4.210 3.960 -0.118 0.000 0.300 290 G C -1.959 172.453 174.900 -0.813 0.000 1.375 290 G CA -0.979 44.034 45.100 -0.145 0.000 0.885 290 G HN 0.674 nan 8.290 nan 0.000 0.599 291 K N -1.045 119.027 120.400 -0.547 0.000 2.433 291 K HA 0.967 5.216 4.320 -0.118 0.000 0.252 291 K C 0.348 176.794 176.600 -0.257 0.000 1.015 291 K CA -0.477 55.498 56.287 -0.520 0.000 0.860 291 K CB 2.342 34.696 32.500 -0.244 0.000 1.359 291 K HN 2.187 nan 8.250 nan 0.000 0.452 292 G N 0.159 108.880 108.800 -0.132 0.000 2.553 292 G HA2 -0.049 3.840 3.960 -0.118 0.000 0.106 292 G HA3 -0.049 3.840 3.960 -0.118 0.000 0.106 292 G C -1.561 173.377 174.900 0.064 0.000 1.126 292 G CA -0.519 44.600 45.100 0.032 0.000 1.075 292 G HN 0.753 nan 8.290 nan 0.000 0.472 293 D N 1.932 122.410 120.400 0.130 0.000 2.586 293 D HA 0.127 4.696 4.640 -0.118 0.000 0.234 293 D C -1.018 175.358 176.300 0.127 0.000 1.132 293 D CA -0.537 53.537 54.000 0.123 0.000 0.860 293 D CB 1.625 42.514 40.800 0.148 0.000 1.159 293 D HN -0.079 nan 8.370 nan 0.000 0.490 294 P HA -0.127 nan 4.420 nan 0.000 0.218 294 P C 0.818 178.181 177.300 0.104 0.000 1.148 294 P CA 1.136 64.283 63.100 0.079 0.000 0.822 294 P CB 0.285 32.015 31.700 0.051 0.000 0.784 295 E N -0.660 119.603 120.200 0.104 0.000 2.072 295 E HA -0.096 4.183 4.350 -0.118 0.000 0.191 295 E C 2.005 178.723 176.600 0.197 0.000 0.985 295 E CA 0.856 57.320 56.400 0.108 0.000 0.801 295 E CB -0.558 29.179 29.700 0.063 0.000 0.750 295 E HN 0.231 nan 8.360 nan 0.000 0.452 296 L N 0.913 122.284 121.223 0.246 0.000 2.072 296 L HA -0.148 4.121 4.340 -0.118 0.000 0.205 296 L C 2.329 179.429 176.870 0.383 0.000 1.079 296 L CA 1.046 56.091 54.840 0.342 0.000 0.752 296 L CB -0.340 41.903 42.059 0.308 0.000 0.906 296 L HN 0.121 nan 8.230 nan 0.000 0.436 297 E N 0.241 120.673 120.200 0.387 0.000 2.085 297 E HA -0.186 4.093 4.350 -0.118 0.000 0.194 297 E C 2.211 178.952 176.600 0.236 0.000 0.994 297 E CA 1.137 57.738 56.400 0.335 0.000 0.801 297 E CB -0.304 29.482 29.700 0.144 0.000 0.743 297 E HN 0.569 nan 8.360 nan 0.000 0.453 298 G N 0.980 109.898 108.800 0.197 0.000 2.440 298 G HA2 -0.271 3.618 3.960 -0.118 0.000 0.218 298 G HA3 -0.271 3.618 3.960 -0.118 0.000 0.218 298 G C 1.157 176.192 174.900 0.225 0.000 1.154 298 G CA 0.670 45.868 45.100 0.163 0.000 0.767 298 G HN 0.288 nan 8.290 nan 0.000 0.552 299 W N 1.997 123.313 121.300 0.027 0.000 2.354 299 W HA 0.038 4.630 4.660 -0.114 0.000 0.315 299 W C 2.694 179.206 176.519 -0.012 0.000 1.206 299 W CA 1.663 59.002 57.345 -0.009 0.000 1.290 299 W CB -0.847 28.591 29.460 -0.037 0.000 1.152 299 W HN 0.288 nan 8.180 nan 0.000 0.489 300 A N 0.762 123.617 122.820 0.058 0.000 1.883 300 A HA -0.230 4.019 4.320 -0.118 0.000 0.217 300 A C 2.132 179.739 177.584 0.038 0.000 1.186 300 A CA 2.176 54.169 52.037 -0.073 0.000 0.624 300 A CB -0.864 18.155 19.000 0.033 0.000 0.822 300 A HN 0.391 nan 8.150 nan 0.000 0.444 301 R N -0.772 119.790 120.500 0.104 0.000 2.081 301 R HA -0.107 4.162 4.340 -0.118 0.000 0.235 301 R C 2.663 179.006 176.300 0.072 0.000 1.131 301 R CA 1.449 57.598 56.100 0.082 0.000 0.960 301 R CB -0.404 29.946 30.300 0.083 0.000 0.856 301 R HN 0.575 nan 8.270 nan 0.000 0.436 302 S N 0.753 116.513 115.700 0.100 0.000 2.368 302 S HA -0.084 4.315 4.470 -0.118 0.000 0.225 302 S C 1.920 176.557 174.600 0.062 0.000 1.030 302 S CA 1.005 59.257 58.200 0.087 0.000 0.999 302 S CB -0.093 63.185 63.200 0.130 0.000 0.844 302 S HN 0.226 nan 8.310 nan 0.000 0.459 303 L N 1.118 122.390 121.223 0.082 0.000 2.093 303 L HA -0.056 4.213 4.340 -0.118 0.000 0.208 303 L C 2.768 179.698 176.870 0.100 0.000 1.085 303 L CA 1.731 56.627 54.840 0.094 0.000 0.755 303 L CB -0.513 41.575 42.059 0.049 0.000 0.904 303 L HN 0.483 nan 8.230 nan 0.000 0.435 304 E N 0.326 120.565 120.200 0.065 0.000 2.085 304 E HA -0.305 3.974 4.350 -0.118 0.000 0.194 304 E C 2.061 178.692 176.600 0.052 0.000 0.994 304 E CA 1.578 58.018 56.400 0.066 0.000 0.801 304 E CB 0.053 29.777 29.700 0.039 0.000 0.743 304 E HN 0.462 nan 8.360 nan 0.000 0.453 305 E N 0.036 120.252 120.200 0.026 0.000 2.107 305 E HA -0.203 4.076 4.350 -0.118 0.000 0.191 305 E C 1.976 178.555 176.600 -0.035 0.000 0.982 305 E CA 0.975 57.380 56.400 0.008 0.000 0.809 305 E CB 0.101 29.806 29.700 0.009 0.000 0.756 305 E HN -0.036 nan 8.360 nan 0.000 0.459 306 K N -0.207 120.126 120.400 -0.111 0.000 2.103 306 K HA -0.056 4.193 4.320 -0.118 0.000 0.204 306 K C -0.056 176.311 176.600 -0.388 0.000 1.052 306 K CA 0.957 57.057 56.287 -0.313 0.000 0.945 306 K CB 0.219 32.416 32.500 -0.506 0.000 0.722 306 K HN 0.097 nan 8.250 nan 0.000 0.443 307 H N -1.265 117.874 119.070 0.115 0.000 2.800 307 H HA 0.235 4.721 4.556 -0.118 0.000 0.322 307 H C 0.525 175.928 175.328 0.124 0.000 0.979 307 H CA -0.213 55.940 56.048 0.174 0.000 1.277 307 H CB 1.682 31.633 29.762 0.314 0.000 1.484 307 H HN 0.260 nan 8.280 nan 0.000 0.512 308 G N 2.334 111.256 108.800 0.203 0.000 2.625 308 G HA2 -0.232 3.657 3.960 -0.118 0.000 0.214 308 G HA3 -0.232 3.657 3.960 -0.118 0.000 0.214 308 G C 1.031 175.999 174.900 0.114 0.000 1.132 308 G CA 0.250 45.428 45.100 0.131 0.000 0.782 308 G HN 0.559 nan 8.290 nan 0.000 0.538 309 N N -0.067 118.697 118.700 0.108 0.000 2.251 309 N HA 0.088 4.757 4.740 -0.118 0.000 0.217 309 N C -0.415 175.169 175.510 0.124 0.000 1.124 309 N CA -0.163 52.915 53.050 0.046 0.000 0.843 309 N CB 0.596 39.007 38.487 -0.126 0.000 1.024 309 N HN 0.031 nan 8.380 nan 0.000 0.501 310 V N 0.669 120.682 119.914 0.164 0.000 2.448 310 V HA 0.351 4.400 4.120 -0.118 0.000 0.295 310 V C -0.399 175.732 176.094 0.063 0.000 1.025 310 V CA -0.846 61.555 62.300 0.167 0.000 0.859 310 V CB 1.671 33.604 31.823 0.184 0.000 0.988 310 V HN 0.104 nan 8.190 nan 0.000 0.431 311 K N 4.065 124.455 120.400 -0.016 0.000 2.292 311 K HA 0.743 4.992 4.320 -0.118 0.000 0.257 311 K C -1.472 175.045 176.600 -0.137 0.000 0.940 311 K CA -0.390 55.782 56.287 -0.192 0.000 0.811 311 K CB 1.927 34.056 32.500 -0.620 0.000 1.120 311 K HN 0.404 nan 8.250 nan 0.000 0.428 312 V N 6.126 125.982 119.914 -0.098 0.000 2.540 312 V HA 0.533 4.582 4.120 -0.118 0.000 0.302 312 V C -0.547 175.525 176.094 -0.036 0.000 1.035 312 V CA -0.718 61.578 62.300 -0.006 0.000 0.873 312 V CB 1.523 33.383 31.823 0.062 0.000 0.992 312 V HN 0.710 nan 8.190 nan 0.000 0.428 313 I N 4.171 124.731 120.570 -0.016 0.000 2.448 313 I HA 0.278 4.377 4.170 -0.118 0.000 0.281 313 I C 0.321 176.397 176.117 -0.067 0.000 1.027 313 I CA -0.274 60.996 61.300 -0.050 0.000 1.111 313 I CB 2.066 40.015 38.000 -0.084 0.000 1.236 313 I HN 0.694 nan 8.210 nan 0.000 0.452 314 T N 2.599 117.096 114.554 -0.094 0.000 3.598 314 T HA 0.487 4.766 4.350 -0.118 0.000 0.343 314 T C -0.213 174.391 174.700 -0.160 0.000 1.697 314 T CA -0.452 61.527 62.100 -0.202 0.000 1.247 314 T CB -0.325 68.432 68.868 -0.185 0.000 1.210 314 T HN 0.770 nan 8.240 nan 0.000 0.820 315 E N 1.942 122.055 120.200 -0.144 0.000 2.417 315 E HA 0.332 4.611 4.350 -0.118 0.000 0.280 315 E C -0.944 175.608 176.600 -0.080 0.000 1.112 315 E CA -1.312 55.032 56.400 -0.093 0.000 0.863 315 E CB 0.978 30.649 29.700 -0.048 0.000 1.346 315 E HN 0.464 nan 8.360 nan 0.000 0.443 316 M N 1.343 120.913 119.600 -0.050 0.000 2.235 316 M HA 0.542 4.951 4.480 -0.118 0.000 0.351 316 M C -1.212 175.076 176.300 -0.020 0.000 1.178 316 M CA -0.458 54.822 55.300 -0.034 0.000 1.143 316 M CB 0.642 33.233 32.600 -0.014 0.000 1.530 316 M HN 0.434 nan 8.290 nan 0.000 0.461 317 L N 2.335 123.540 121.223 -0.031 0.000 2.333 317 L HA 0.553 4.822 4.340 -0.118 0.000 0.269 317 L C 0.501 177.407 176.870 0.060 0.000 1.010 317 L CA -1.032 53.811 54.840 0.005 0.000 0.818 317 L CB 2.201 44.158 42.059 -0.171 0.000 1.306 317 L HN 1.034 nan 8.230 nan 0.000 0.430 318 S N 0.535 116.315 115.700 0.135 0.000 2.584 318 S HA 0.085 4.484 4.470 -0.118 0.000 0.270 318 S C 1.115 175.787 174.600 0.121 0.000 1.346 318 S CA -0.390 57.873 58.200 0.106 0.000 1.018 318 S CB 0.786 64.047 63.200 0.103 0.000 0.899 318 S HN 0.789 nan 8.310 nan 0.000 0.542 319 R N 0.974 121.520 120.500 0.078 0.000 2.152 319 R HA -0.103 4.166 4.340 -0.118 0.000 0.232 319 R C 1.355 177.757 176.300 0.170 0.000 1.117 319 R CA 1.611 57.782 56.100 0.118 0.000 0.981 319 R CB -0.633 29.620 30.300 -0.078 0.000 0.870 319 R HN 0.680 nan 8.270 nan 0.000 0.451 320 E N 0.698 121.003 120.200 0.174 0.000 2.077 320 E HA -0.141 4.138 4.350 -0.118 0.000 0.193 320 E C 1.533 178.181 176.600 0.079 0.000 0.989 320 E CA 1.176 57.610 56.400 0.057 0.000 0.800 320 E CB -0.300 29.400 29.700 0.000 0.000 0.746 320 E HN 0.226 nan 8.360 nan 0.000 0.452 321 F N 0.829 120.763 119.950 -0.027 0.000 2.102 321 F HA -0.155 4.302 4.527 -0.116 0.000 0.298 321 F C 2.185 177.959 175.800 -0.044 0.000 1.105 321 F CA 1.220 59.204 58.000 -0.026 0.000 1.239 321 F CB -0.754 38.242 39.000 -0.007 0.000 0.991 321 F HN -0.003 nan 8.300 nan 0.000 0.474 322 V N -0.682 119.317 119.914 0.142 0.000 2.515 322 V HA -0.185 3.864 4.120 -0.118 0.000 0.250 322 V C 2.489 178.506 176.094 -0.129 0.000 1.058 322 V CA 1.897 64.125 62.300 -0.120 0.000 1.064 322 V CB -1.209 30.521 31.823 -0.155 0.000 0.675 322 V HN 0.347 nan 8.190 nan 0.000 0.461 323 R N 0.838 121.422 120.500 0.140 0.000 2.073 323 R HA -0.236 4.033 4.340 -0.118 0.000 0.234 323 R C 2.508 178.894 176.300 0.144 0.000 1.134 323 R CA 2.186 58.415 56.100 0.215 0.000 0.952 323 R CB -0.457 29.729 30.300 -0.191 0.000 0.850 323 R HN 0.756 nan 8.270 nan 0.000 0.433 324 E N 0.326 120.580 120.200 0.090 0.000 2.077 324 E HA -0.206 4.073 4.350 -0.118 0.000 0.193 324 E C 2.083 178.762 176.600 0.132 0.000 0.989 324 E CA 1.387 57.848 56.400 0.103 0.000 0.800 324 E CB -0.074 29.684 29.700 0.097 0.000 0.746 324 E HN 0.416 nan 8.360 nan 0.000 0.452 325 L N -0.228 121.071 121.223 0.127 0.000 2.017 325 L HA -0.198 4.071 4.340 -0.118 0.000 0.208 325 L C 2.435 179.384 176.870 0.132 0.000 1.073 325 L CA 1.397 56.291 54.840 0.089 0.000 0.745 325 L CB -0.659 41.389 42.059 -0.018 0.000 0.894 325 L HN 0.289 nan 8.230 nan 0.000 0.432 326 Y N -0.073 120.301 120.300 0.123 0.000 2.207 326 Y HA -0.209 4.284 4.550 -0.095 0.000 0.287 326 Y C 2.456 178.386 175.900 0.051 0.000 1.156 326 Y CA 0.419 58.569 58.100 0.083 0.000 1.182 326 Y CB -0.428 38.105 38.460 0.123 0.000 0.979 326 Y HN 0.239 nan 8.280 nan 0.000 0.521 327 G N -1.897 107.040 108.800 0.227 0.000 2.920 327 G HA2 -0.040 3.849 3.960 -0.118 0.000 0.208 327 G HA3 -0.040 3.849 3.960 -0.118 0.000 0.208 327 G C 0.986 175.927 174.900 0.068 0.000 1.159 327 G CA 0.625 45.800 45.100 0.125 0.000 0.784 327 G HN 0.260 nan 8.290 nan 0.000 0.535 328 S N -0.964 114.780 115.700 0.073 0.000 2.733 328 S HA 0.272 4.671 4.470 -0.118 0.000 0.247 328 S C 0.304 174.916 174.600 0.020 0.000 1.043 328 S CA 0.021 58.244 58.200 0.038 0.000 1.066 328 S CB 0.909 64.140 63.200 0.052 0.000 1.045 328 S HN 0.377 nan 8.310 nan 0.000 0.586 329 V N -1.257 118.668 119.914 0.019 0.000 3.166 329 V HA 0.622 4.671 4.120 -0.118 0.000 0.317 329 V C 0.072 176.082 176.094 -0.141 0.000 1.136 329 V CA -0.749 61.534 62.300 -0.029 0.000 1.035 329 V CB 1.250 33.094 31.823 0.035 0.000 1.110 329 V HN -0.064 nan 8.190 nan 0.000 0.450 330 D N -0.067 120.177 120.400 -0.259 0.000 2.197 330 D HA 0.204 4.773 4.640 -0.118 0.000 0.212 330 D C -0.154 175.658 176.300 -0.814 0.000 0.963 330 D CA 1.718 55.395 54.000 -0.538 0.000 0.864 330 D CB 0.297 40.754 40.800 -0.571 0.000 1.009 330 D HN 0.506 nan 8.370 nan 0.000 0.479 331 F N -0.069 119.699 119.950 -0.303 0.000 2.576 331 F HA 0.368 4.815 4.527 -0.133 0.000 0.313 331 F C -0.179 175.595 175.800 -0.043 0.000 1.078 331 F CA -1.072 56.813 58.000 -0.192 0.000 0.921 331 F CB 2.383 41.253 39.000 -0.217 0.000 1.232 331 F HN -0.396 nan 8.300 nan 0.000 0.459 332 V N 4.652 124.668 119.914 0.170 0.000 2.435 332 V HA 0.554 4.603 4.120 -0.118 0.000 0.290 332 V C -0.501 175.700 176.094 0.179 0.000 1.030 332 V CA -0.595 61.798 62.300 0.156 0.000 0.881 332 V CB 1.391 33.227 31.823 0.022 0.000 0.983 332 V HN 0.596 nan 8.190 nan 0.000 0.445 333 I N 7.657 128.364 120.570 0.228 0.000 2.321 333 I HA 0.434 4.533 4.170 -0.118 0.000 0.291 333 I C -0.390 175.834 176.117 0.178 0.000 0.998 333 I CA -0.226 61.199 61.300 0.209 0.000 1.227 333 I CB 1.444 39.603 38.000 0.265 0.000 1.368 333 I HN 0.462 nan 8.210 nan 0.000 0.466 334 I N 8.657 129.279 120.570 0.088 0.000 2.697 334 I HA 0.242 4.341 4.170 -0.118 0.000 0.279 334 I C -2.014 174.128 176.117 0.042 0.000 1.171 334 I CA -1.314 60.012 61.300 0.042 0.000 1.135 334 I CB 0.870 38.846 38.000 -0.041 0.000 1.445 334 I HN 0.357 nan 8.210 nan 0.000 0.541 335 P HA 0.140 nan 4.420 nan 0.000 0.236 335 P C -0.035 177.212 177.300 -0.088 0.000 1.709 335 P CA -0.078 63.010 63.100 -0.020 0.000 0.942 335 P CB -0.029 31.649 31.700 -0.035 0.000 1.615 336 S N -0.016 115.666 115.700 -0.029 0.000 2.568 336 S HA 0.058 4.458 4.470 -0.118 0.000 0.282 336 S C 0.748 175.313 174.600 -0.059 0.000 1.338 336 S CA 0.086 58.289 58.200 0.005 0.000 1.045 336 S CB 0.215 63.420 63.200 0.008 0.000 0.873 336 S HN 0.243 nan 8.310 nan 0.000 0.516 337 Y N 0.154 120.511 120.300 0.094 0.000 2.389 337 Y HA 0.287 4.772 4.550 -0.109 0.000 0.292 337 Y C 0.488 176.488 175.900 0.166 0.000 1.117 337 Y CA 0.274 58.436 58.100 0.103 0.000 1.195 337 Y CB 0.327 38.847 38.460 0.100 0.000 1.076 337 Y HN 0.633 nan 8.280 nan 0.000 0.548 338 F N 0.999 121.045 119.950 0.159 0.000 2.499 338 F HA 0.547 5.021 4.527 -0.089 0.000 0.333 338 F C -1.096 174.712 175.800 0.014 0.000 1.138 338 F CA -1.489 56.548 58.000 0.062 0.000 0.945 338 F CB 1.430 40.461 39.000 0.051 0.000 1.181 338 F HN -0.165 nan 8.300 nan 0.000 0.435 339 E N 8.422 128.328 120.200 -0.489 0.000 2.874 339 E HA 0.341 4.620 4.350 -0.118 0.000 0.320 339 E C -2.393 173.890 176.600 -0.529 0.000 1.141 339 E CA -1.615 54.482 56.400 -0.505 0.000 0.774 339 E CB 0.948 30.515 29.700 -0.221 0.000 1.542 339 E HN 0.298 nan 8.360 nan 0.000 0.380 340 P HA -0.064 nan 4.420 nan 0.000 0.217 340 P C 0.771 177.700 177.300 -0.618 0.000 1.151 340 P CA 1.122 63.766 63.100 -0.760 0.000 0.828 340 P CB 0.160 31.200 31.700 -1.100 0.000 0.788 341 F N -0.959 118.886 119.950 -0.174 0.000 2.514 341 F HA 0.367 4.814 4.527 -0.134 0.000 0.281 341 F C 1.902 177.619 175.800 -0.138 0.000 1.060 341 F CA 0.433 58.362 58.000 -0.118 0.000 1.397 341 F CB -0.924 38.016 39.000 -0.099 0.000 1.129 341 F HN -0.058 nan 8.300 nan 0.000 0.620 342 G N 1.450 110.245 108.800 -0.008 0.000 2.203 342 G HA2 -0.316 3.573 3.960 -0.118 0.000 0.263 342 G HA3 -0.316 3.573 3.960 -0.118 0.000 0.263 342 G C 0.936 175.758 174.900 -0.130 0.000 1.012 342 G CA 0.524 45.568 45.100 -0.093 0.000 0.749 342 G HN 0.381 nan 8.290 nan 0.000 0.512 343 L N -0.608 120.565 121.223 -0.084 0.000 2.187 343 L HA -0.119 4.150 4.340 -0.118 0.000 0.213 343 L C 2.920 179.632 176.870 -0.263 0.000 1.100 343 L CA 1.684 56.427 54.840 -0.163 0.000 0.765 343 L CB -0.403 41.585 42.059 -0.119 0.000 0.904 343 L HN 0.374 nan 8.230 nan 0.000 0.437 344 V N -0.177 119.604 119.914 -0.222 0.000 2.332 344 V HA -0.337 3.712 4.120 -0.118 0.000 0.248 344 V C 2.567 178.445 176.094 -0.360 0.000 1.055 344 V CA 2.026 64.168 62.300 -0.264 0.000 1.038 344 V CB -0.269 31.459 31.823 -0.158 0.000 0.651 344 V HN 0.451 nan 8.190 nan 0.000 0.450 345 A N -0.256 122.387 122.820 -0.295 0.000 1.877 345 A HA -0.143 4.106 4.320 -0.118 0.000 0.216 345 A C 2.176 179.547 177.584 -0.356 0.000 1.186 345 A CA 2.182 54.037 52.037 -0.302 0.000 0.620 345 A CB -0.674 18.186 19.000 -0.233 0.000 0.822 345 A HN 0.597 nan 8.150 nan 0.000 0.443 346 L N -0.768 120.235 121.223 -0.367 0.000 2.083 346 L HA -0.207 4.062 4.340 -0.118 0.000 0.209 346 L C 2.615 179.264 176.870 -0.368 0.000 1.083 346 L CA 1.613 56.238 54.840 -0.358 0.000 0.752 346 L CB -0.536 41.301 42.059 -0.369 0.000 0.899 346 L HN 0.484 nan 8.230 nan 0.000 0.433 347 E N 0.081 119.957 120.200 -0.539 0.000 2.051 347 E HA -0.218 4.061 4.350 -0.118 0.000 0.192 347 E C 2.341 178.582 176.600 -0.597 0.000 0.991 347 E CA 1.160 57.103 56.400 -0.762 0.000 0.799 347 E CB -0.232 28.643 29.700 -1.375 0.000 0.748 347 E HN 0.492 nan 8.360 nan 0.000 0.449 348 A N 1.189 123.456 122.820 -0.922 0.000 1.883 348 A HA -0.241 4.008 4.320 -0.118 0.000 0.217 348 A C 2.202 179.536 177.584 -0.418 0.000 1.186 348 A CA 1.751 53.161 52.037 -1.044 0.000 0.624 348 A CB -0.568 17.826 19.000 -1.009 0.000 0.822 348 A HN 0.148 nan 8.150 nan 0.000 0.444 349 M N -1.149 118.264 119.600 -0.313 0.000 2.117 349 M HA -0.200 4.209 4.480 -0.118 0.000 0.262 349 M C 2.314 178.566 176.300 -0.080 0.000 1.065 349 M CA 1.411 56.612 55.300 -0.166 0.000 1.114 349 M CB -0.679 31.830 32.600 -0.152 0.000 1.361 349 M HN 0.531 nan 8.290 nan 0.000 0.408 350 C N 0.415 119.679 119.300 -0.061 0.000 2.403 350 C HA -0.130 4.259 4.460 -0.118 0.000 0.282 350 C C 2.187 177.232 174.990 0.092 0.000 1.297 350 C CA 0.819 59.867 59.018 0.050 0.000 1.785 350 C CB -1.172 26.647 27.740 0.133 0.000 1.963 350 C HN 0.505 nan 8.230 nan 0.000 0.507 351 L N -0.306 120.964 121.223 0.078 0.000 2.769 351 L HA 0.295 4.564 4.340 -0.118 0.000 0.240 351 L C 1.736 178.638 176.870 0.054 0.000 1.163 351 L CA 0.749 55.664 54.840 0.125 0.000 0.962 351 L CB -0.638 41.578 42.059 0.262 0.000 1.258 351 L HN 0.407 nan 8.230 nan 0.000 0.513 352 G N 0.772 109.571 108.800 -0.001 0.000 2.179 352 G HA2 -0.294 3.595 3.960 -0.118 0.000 0.260 352 G HA3 -0.294 3.595 3.960 -0.118 0.000 0.260 352 G C 0.426 175.274 174.900 -0.086 0.000 0.977 352 G CA 0.112 45.193 45.100 -0.032 0.000 0.641 352 G HN 0.524 nan 8.290 nan 0.000 0.533 353 A N 0.157 122.919 122.820 -0.097 0.000 2.409 353 A HA 0.674 4.923 4.320 -0.118 0.000 0.267 353 A C 0.529 178.003 177.584 -0.183 0.000 1.127 353 A CA -0.130 51.817 52.037 -0.149 0.000 0.795 353 A CB 0.202 19.141 19.000 -0.102 0.000 1.061 353 A HN 0.757 nan 8.150 nan 0.000 0.502 354 I N 5.271 125.690 120.570 -0.252 0.000 2.337 354 I HA 0.236 4.335 4.170 -0.118 0.000 0.291 354 I C -1.917 174.193 176.117 -0.011 0.000 1.046 354 I CA -1.816 59.371 61.300 -0.189 0.000 1.324 354 I CB 1.333 39.115 38.000 -0.363 0.000 1.409 354 I HN 0.452 nan 8.210 nan 0.000 0.494 355 P HA 0.268 nan 4.420 nan 0.000 0.280 355 P C -0.648 176.664 177.300 0.019 0.000 1.244 355 P CA -0.020 63.070 63.100 -0.016 0.000 0.784 355 P CB 0.926 32.577 31.700 -0.082 0.000 0.913 356 I N 2.657 123.258 120.570 0.053 0.000 2.354 356 I HA 0.605 4.704 4.170 -0.118 0.000 0.286 356 I C 0.153 176.271 176.117 0.002 0.000 1.007 356 I CA -0.508 60.798 61.300 0.010 0.000 1.167 356 I CB 1.410 39.416 38.000 0.010 0.000 1.320 356 I HN 0.344 nan 8.210 nan 0.000 0.458 357 A N 3.931 126.737 122.820 -0.024 0.000 2.539 357 A HA 0.716 4.965 4.320 -0.118 0.000 0.296 357 A C -0.458 177.099 177.584 -0.044 0.000 1.073 357 A CA -0.554 51.463 52.037 -0.032 0.000 0.700 357 A CB 1.548 20.521 19.000 -0.045 0.000 1.296 357 A HN 0.509 nan 8.150 nan 0.000 0.405 358 S N 0.889 116.555 115.700 -0.056 0.000 2.549 358 S HA 0.350 4.749 4.470 -0.118 0.000 0.286 358 S C 0.822 175.395 174.600 -0.045 0.000 1.314 358 S CA 0.341 58.501 58.200 -0.067 0.000 1.062 358 S CB 0.776 63.917 63.200 -0.098 0.000 0.865 358 S HN 1.482 nan 8.310 nan 0.000 0.498 359 A N 3.559 126.359 122.820 -0.033 0.000 3.026 359 A HA 0.448 4.697 4.320 -0.118 0.000 0.272 359 A C 0.280 177.859 177.584 -0.009 0.000 1.782 359 A CA -0.542 51.484 52.037 -0.018 0.000 1.451 359 A CB -1.073 17.922 19.000 -0.008 0.000 1.081 359 A HN 0.795 nan 8.150 nan 0.000 0.611 360 V N -1.727 118.177 119.914 -0.016 0.000 3.040 360 V HA 0.940 4.989 4.120 -0.118 0.000 0.312 360 V C 0.895 176.974 176.094 -0.025 0.000 1.115 360 V CA -0.236 62.062 62.300 -0.003 0.000 0.998 360 V CB 0.715 32.549 31.823 0.019 0.000 1.042 360 V HN 1.814 nan 8.190 nan 0.000 0.433 361 G N 2.478 111.267 108.800 -0.018 0.000 2.684 361 G HA2 -0.236 3.653 3.960 -0.118 0.000 0.332 361 G HA3 -0.236 3.653 3.960 -0.118 0.000 0.332 361 G C 1.116 175.986 174.900 -0.051 0.000 1.306 361 G CA 1.187 46.255 45.100 -0.054 0.000 1.002 361 G HN 2.202 nan 8.290 nan 0.000 0.545 362 G N -0.477 108.273 108.800 -0.082 0.000 2.443 362 G HA2 0.119 4.008 3.960 -0.118 0.000 0.219 362 G HA3 0.119 4.008 3.960 -0.118 0.000 0.219 362 G C 1.938 176.807 174.900 -0.052 0.000 1.131 362 G CA 1.268 46.343 45.100 -0.043 0.000 0.775 362 G HN 0.674 nan 8.290 nan 0.000 0.547 363 L N -0.313 120.867 121.223 -0.072 0.000 2.079 363 L HA -0.076 4.193 4.340 -0.118 0.000 0.210 363 L C 3.089 179.933 176.870 -0.043 0.000 1.081 363 L CA 0.955 55.750 54.840 -0.074 0.000 0.752 363 L CB -0.350 41.664 42.059 -0.074 0.000 0.896 363 L HN 0.147 nan 8.230 nan 0.000 0.433 364 R N 0.084 120.572 120.500 -0.021 0.000 2.105 364 R HA -0.164 4.105 4.340 -0.118 0.000 0.239 364 R C 1.793 178.108 176.300 0.025 0.000 1.135 364 R CA 1.655 57.757 56.100 0.003 0.000 0.967 364 R CB -0.333 29.973 30.300 0.010 0.000 0.861 364 R HN 0.425 nan 8.270 nan 0.000 0.442 365 D N 0.026 120.448 120.400 0.036 0.000 2.162 365 D HA -0.056 4.513 4.640 -0.118 0.000 0.203 365 D C 1.809 178.187 176.300 0.129 0.000 0.967 365 D CA 0.948 55.007 54.000 0.097 0.000 0.840 365 D CB -0.013 40.866 40.800 0.131 0.000 0.972 365 D HN 0.207 nan 8.370 nan 0.000 0.482 366 I N 0.320 120.892 120.570 0.004 0.000 2.339 366 I HA -0.022 4.077 4.170 -0.118 0.000 0.245 366 I C 0.816 176.903 176.117 -0.050 0.000 1.096 366 I CA 0.416 61.635 61.300 -0.135 0.000 1.408 366 I CB 0.195 37.994 38.000 -0.335 0.000 1.092 366 I HN -0.177 nan 8.210 nan 0.000 0.423 367 I N 1.274 121.822 120.570 -0.037 0.000 2.395 367 I HA 0.138 4.238 4.170 -0.118 0.000 0.289 367 I C 0.343 176.479 176.117 0.032 0.000 1.023 367 I CA -0.155 61.137 61.300 -0.012 0.000 1.350 367 I CB 1.049 39.029 38.000 -0.033 0.000 1.409 367 I HN 0.176 nan 8.210 nan 0.000 0.507 368 T N 0.252 114.842 114.554 0.060 0.000 2.926 368 T HA 0.320 4.599 4.350 -0.118 0.000 0.289 368 T C 0.530 175.296 174.700 0.111 0.000 1.054 368 T CA -0.854 61.295 62.100 0.080 0.000 1.015 368 T CB 1.275 70.197 68.868 0.089 0.000 1.167 368 T HN 0.501 nan 8.240 nan 0.000 0.526 369 N N 0.018 118.785 118.700 0.111 0.000 2.443 369 N HA -0.037 4.632 4.740 -0.118 0.000 0.184 369 N C 1.105 176.751 175.510 0.227 0.000 1.037 369 N CA 0.762 53.904 53.050 0.152 0.000 0.896 369 N CB -0.086 38.462 38.487 0.102 0.000 0.959 369 N HN 0.659 nan 8.380 nan 0.000 0.442 370 E N -1.425 118.878 120.200 0.173 0.000 2.442 370 E HA 0.009 4.288 4.350 -0.118 0.000 0.195 370 E C 1.519 178.294 176.600 0.292 0.000 1.030 370 E CA 0.829 57.308 56.400 0.131 0.000 0.869 370 E CB 0.228 29.961 29.700 0.056 0.000 0.857 370 E HN 0.479 nan 8.360 nan 0.000 0.505 371 T N -4.032 110.737 114.554 0.357 0.000 2.954 371 T HA 0.470 4.749 4.350 -0.118 0.000 0.252 371 T C 0.922 175.727 174.700 0.175 0.000 0.983 371 T CA 0.135 62.427 62.100 0.319 0.000 0.941 371 T CB 0.822 69.772 68.868 0.136 0.000 1.141 371 T HN 0.133 nan 8.240 nan 0.000 0.500 372 G N 0.637 109.482 108.800 0.076 0.000 2.570 372 G HA2 0.613 4.502 3.960 -0.118 0.000 0.310 372 G HA3 0.613 4.502 3.960 -0.118 0.000 0.310 372 G C -2.127 172.713 174.900 -0.099 0.000 1.266 372 G CA -0.999 44.011 45.100 -0.150 0.000 0.825 372 G HN 0.327 nan 8.290 nan 0.000 0.483 373 I N 0.829 121.342 120.570 -0.095 0.000 2.436 373 I HA 0.439 4.538 4.170 -0.118 0.000 0.289 373 I C -0.590 175.506 176.117 -0.035 0.000 1.010 373 I CA -0.542 60.725 61.300 -0.055 0.000 1.098 373 I CB 1.953 39.901 38.000 -0.086 0.000 1.266 373 I HN 0.130 nan 8.210 nan 0.000 0.434 374 L N 6.867 128.080 121.223 -0.016 0.000 2.322 374 L HA 0.720 4.989 4.340 -0.118 0.000 0.279 374 L C -0.292 176.564 176.870 -0.023 0.000 1.036 374 L CA -0.904 53.925 54.840 -0.019 0.000 0.807 374 L CB 1.864 43.919 42.059 -0.007 0.000 1.226 374 L HN 0.411 nan 8.230 nan 0.000 0.433 375 V N -0.750 119.144 119.914 -0.033 0.000 3.102 375 V HA 0.542 4.591 4.120 -0.118 0.000 0.312 375 V C -0.520 175.550 176.094 -0.041 0.000 1.135 375 V CA -1.263 61.014 62.300 -0.039 0.000 1.022 375 V CB 1.908 33.699 31.823 -0.054 0.000 1.056 375 V HN 0.533 nan 8.190 nan 0.000 0.436 376 K N 2.053 122.431 120.400 -0.037 0.000 2.368 376 K HA 0.527 4.776 4.320 -0.118 0.000 0.282 376 K C 0.430 176.992 176.600 -0.063 0.000 1.035 376 K CA 0.435 56.701 56.287 -0.034 0.000 0.973 376 K CB 1.367 33.856 32.500 -0.019 0.000 0.957 376 K HN 1.114 nan 8.250 nan 0.000 0.474 377 A N 1.415 124.193 122.820 -0.070 0.000 2.498 377 A HA 0.375 4.624 4.320 -0.118 0.000 0.239 377 A C 1.235 178.731 177.584 -0.147 0.000 1.068 377 A CA 0.799 52.740 52.037 -0.159 0.000 0.766 377 A CB -0.286 18.640 19.000 -0.123 0.000 1.003 377 A HN 0.934 nan 8.150 nan 0.000 0.497 378 G N 0.823 109.425 108.800 -0.329 0.000 2.148 378 G HA2 -0.194 3.695 3.960 -0.118 0.000 0.254 378 G HA3 -0.194 3.695 3.960 -0.118 0.000 0.254 378 G C -0.072 174.821 174.900 -0.012 0.000 0.981 378 G CA 0.517 45.560 45.100 -0.096 0.000 0.670 378 G HN 1.046 nan 8.290 nan 0.000 0.528 379 D N 0.033 120.394 120.400 -0.064 0.000 2.462 379 D HA 0.469 5.038 4.640 -0.118 0.000 0.249 379 D C -0.916 175.347 176.300 -0.061 0.000 1.117 379 D CA -1.916 52.060 54.000 -0.040 0.000 0.900 379 D CB 1.417 42.197 40.800 -0.034 0.000 1.039 379 D HN 0.085 nan 8.370 nan 0.000 0.516 380 P HA -0.044 nan 4.420 nan 0.000 0.216 380 P C 1.403 178.657 177.300 -0.077 0.000 1.150 380 P CA 0.879 63.935 63.100 -0.075 0.000 0.837 380 P CB 0.340 32.008 31.700 -0.054 0.000 0.786 381 G N 0.224 108.990 108.800 -0.057 0.000 2.459 381 G HA2 -0.272 3.617 3.960 -0.118 0.000 0.217 381 G HA3 -0.272 3.617 3.960 -0.118 0.000 0.217 381 G C 1.546 176.413 174.900 -0.056 0.000 1.183 381 G CA 0.671 45.738 45.100 -0.054 0.000 0.776 381 G HN 0.262 nan 8.290 nan 0.000 0.552 382 E N -0.411 119.758 120.200 -0.052 0.000 2.077 382 E HA -0.111 4.168 4.350 -0.118 0.000 0.193 382 E C 2.444 179.005 176.600 -0.066 0.000 0.989 382 E CA 0.777 57.147 56.400 -0.051 0.000 0.800 382 E CB -0.172 29.502 29.700 -0.044 0.000 0.746 382 E HN 0.325 nan 8.360 nan 0.000 0.452 383 L N 1.030 122.205 121.223 -0.081 0.000 2.017 383 L HA -0.126 4.143 4.340 -0.118 0.000 0.208 383 L C 2.238 179.042 176.870 -0.110 0.000 1.073 383 L CA 2.081 56.863 54.840 -0.097 0.000 0.745 383 L CB -0.813 41.179 42.059 -0.111 0.000 0.894 383 L HN 0.013 nan 8.230 nan 0.000 0.432 384 A N -0.370 122.384 122.820 -0.109 0.000 1.892 384 A HA -0.315 3.934 4.320 -0.118 0.000 0.218 384 A C 2.295 179.824 177.584 -0.092 0.000 1.188 384 A CA 2.078 54.049 52.037 -0.110 0.000 0.631 384 A CB -1.142 17.796 19.000 -0.104 0.000 0.822 384 A HN 0.704 nan 8.150 nan 0.000 0.447 385 N N 0.357 119.013 118.700 -0.073 0.000 2.104 385 N HA -0.182 4.487 4.740 -0.118 0.000 0.190 385 N C 1.909 177.379 175.510 -0.066 0.000 1.024 385 N CA 1.732 54.748 53.050 -0.057 0.000 0.853 385 N CB -0.249 38.213 38.487 -0.042 0.000 1.008 385 N HN 0.397 nan 8.380 nan 0.000 0.424 386 A N 1.165 123.937 122.820 -0.081 0.000 1.930 386 A HA -0.032 4.217 4.320 -0.118 0.000 0.217 386 A C 2.329 179.827 177.584 -0.143 0.000 1.175 386 A CA 0.750 52.730 52.037 -0.095 0.000 0.627 386 A CB -0.517 18.428 19.000 -0.092 0.000 0.815 386 A HN 0.352 nan 8.150 nan 0.000 0.443 387 I N -0.489 119.972 120.570 -0.182 0.000 2.226 387 I HA -0.253 3.846 4.170 -0.118 0.000 0.245 387 I C 2.348 178.350 176.117 -0.192 0.000 1.100 387 I CA 1.030 62.145 61.300 -0.308 0.000 1.374 387 I CB -0.282 37.463 38.000 -0.425 0.000 1.057 387 I HN 0.279 nan 8.210 nan 0.000 0.413 388 L N 0.455 121.615 121.223 -0.106 0.000 2.056 388 L HA -0.224 4.045 4.340 -0.118 0.000 0.207 388 L C 2.616 179.478 176.870 -0.012 0.000 1.078 388 L CA 1.418 56.237 54.840 -0.034 0.000 0.749 388 L CB -0.489 41.558 42.059 -0.020 0.000 0.901 388 L HN 0.174 nan 8.230 nan 0.000 0.433 389 K N 0.089 120.470 120.400 -0.032 0.000 2.032 389 K HA -0.211 4.038 4.320 -0.118 0.000 0.209 389 K C 2.134 178.728 176.600 -0.011 0.000 1.048 389 K CA 1.437 57.718 56.287 -0.011 0.000 0.927 389 K CB -0.119 32.369 32.500 -0.019 0.000 0.712 389 K HN 0.288 nan 8.250 nan 0.000 0.441 390 A N 1.244 124.001 122.820 -0.105 0.000 1.902 390 A HA -0.162 4.087 4.320 -0.118 0.000 0.217 390 A C 2.048 179.629 177.584 -0.004 0.000 1.181 390 A CA 1.428 53.317 52.037 -0.247 0.000 0.623 390 A CB -0.682 17.791 19.000 -0.879 0.000 0.818 390 A HN 0.408 nan 8.150 nan 0.000 0.443 391 L N -0.233 121.054 121.223 0.108 0.000 2.043 391 L HA -0.154 4.115 4.340 -0.118 0.000 0.212 391 L C 1.364 178.314 176.870 0.133 0.000 1.075 391 L CA 2.246 57.200 54.840 0.189 0.000 0.752 391 L CB -0.391 41.770 42.059 0.170 0.000 0.891 391 L HN 0.337 nan 8.230 nan 0.000 0.432 392 E N 0.021 120.281 120.200 0.100 0.000 2.403 392 E HA 0.188 4.467 4.350 -0.118 0.000 0.188 392 E C 0.268 176.929 176.600 0.103 0.000 1.056 392 E CA -0.099 56.353 56.400 0.087 0.000 0.892 392 E CB -0.227 29.511 29.700 0.064 0.000 1.049 392 E HN 0.453 nan 8.360 nan 0.000 0.465 393 L N 1.973 123.283 121.223 0.145 0.000 2.416 393 L HA 0.042 4.311 4.340 -0.118 0.000 0.272 393 L C 1.059 178.009 176.870 0.134 0.000 1.161 393 L CA -0.229 54.715 54.840 0.174 0.000 0.845 393 L CB 0.568 42.796 42.059 0.282 0.000 1.119 393 L HN 0.010 nan 8.230 nan 0.000 0.464 394 S N 3.096 118.859 115.700 0.105 0.000 2.584 394 S HA 0.173 4.572 4.470 -0.118 0.000 0.270 394 S C 1.106 175.746 174.600 0.066 0.000 1.346 394 S CA -0.563 57.678 58.200 0.070 0.000 1.018 394 S CB 0.959 64.188 63.200 0.048 0.000 0.899 394 S HN 0.615 nan 8.310 nan 0.000 0.542 395 R N 1.133 121.656 120.500 0.038 0.000 2.096 395 R HA -0.101 4.168 4.340 -0.118 0.000 0.235 395 R C 2.708 179.019 176.300 0.017 0.000 1.127 395 R CA 1.630 57.743 56.100 0.021 0.000 0.968 395 R CB -0.899 29.404 30.300 0.006 0.000 0.861 395 R HN 0.917 nan 8.270 nan 0.000 0.440 396 S N 1.223 116.932 115.700 0.014 0.000 2.356 396 S HA -0.167 4.232 4.470 -0.118 0.000 0.223 396 S C 1.479 176.077 174.600 -0.003 0.000 1.032 396 S CA 1.434 59.635 58.200 0.000 0.000 1.005 396 S CB -0.268 62.929 63.200 -0.005 0.000 0.867 396 S HN 0.173 nan 8.310 nan 0.000 0.449 397 D N 1.853 122.263 120.400 0.018 0.000 2.117 397 D HA 0.034 4.603 4.640 -0.118 0.000 0.197 397 D C 2.032 178.400 176.300 0.114 0.000 0.987 397 D CA 0.877 54.886 54.000 0.016 0.000 0.829 397 D CB -0.478 40.367 40.800 0.075 0.000 0.961 397 D HN 0.356 nan 8.370 nan 0.000 0.460 398 L N 0.449 121.765 121.223 0.154 0.000 1.990 398 L HA -0.229 4.040 4.340 -0.118 0.000 0.213 398 L C 2.586 179.503 176.870 0.079 0.000 1.072 398 L CA 1.351 56.273 54.840 0.137 0.000 0.755 398 L CB -0.664 41.404 42.059 0.014 0.000 0.889 398 L HN 0.035 nan 8.230 nan 0.000 0.432 399 S N -0.229 115.486 115.700 0.024 0.000 2.374 399 S HA -0.243 4.156 4.470 -0.118 0.000 0.227 399 S C 1.999 176.599 174.600 -0.000 0.000 1.037 399 S CA 1.701 59.902 58.200 0.001 0.000 1.024 399 S CB -0.065 63.128 63.200 -0.011 0.000 0.861 399 S HN 0.325 nan 8.310 nan 0.000 0.456 400 K N -0.402 119.979 120.400 -0.031 0.000 2.057 400 K HA -0.025 4.224 4.320 -0.118 0.000 0.207 400 K C 1.844 178.405 176.600 -0.064 0.000 1.049 400 K CA 1.667 57.903 56.287 -0.086 0.000 0.931 400 K CB -0.400 31.996 32.500 -0.172 0.000 0.714 400 K HN 0.428 nan 8.250 nan 0.000 0.440 401 F N 1.362 121.302 119.950 -0.016 0.000 2.095 401 F HA -0.240 4.221 4.527 -0.110 0.000 0.298 401 F C 2.540 178.317 175.800 -0.040 0.000 1.104 401 F CA 1.218 59.207 58.000 -0.018 0.000 1.232 401 F CB -0.041 38.952 39.000 -0.013 0.000 0.987 401 F HN -0.014 nan 8.300 nan 0.000 0.475 402 R N -0.078 120.502 120.500 0.133 0.000 2.073 402 R HA -0.221 4.048 4.340 -0.118 0.000 0.234 402 R C 2.030 178.350 176.300 0.034 0.000 1.134 402 R CA 1.786 57.910 56.100 0.039 0.000 0.952 402 R CB -0.613 29.682 30.300 -0.008 0.000 0.850 402 R HN 0.271 nan 8.270 nan 0.000 0.433 403 E N 1.153 121.369 120.200 0.027 0.000 2.058 403 E HA -0.200 4.079 4.350 -0.118 0.000 0.194 403 E C 1.637 178.254 176.600 0.028 0.000 0.997 403 E CA 1.663 58.073 56.400 0.016 0.000 0.801 403 E CB -0.056 29.643 29.700 -0.000 0.000 0.746 403 E HN 0.212 nan 8.360 nan 0.000 0.450 404 N N -0.120 118.603 118.700 0.038 0.000 2.166 404 N HA -0.147 4.522 4.740 -0.118 0.000 0.186 404 N C 1.869 177.419 175.510 0.067 0.000 1.019 404 N CA 1.329 54.410 53.050 0.051 0.000 0.856 404 N CB -0.861 37.660 38.487 0.057 0.000 0.993 404 N HN 0.279 nan 8.380 nan 0.000 0.426 405 C N 1.367 120.711 119.300 0.073 0.000 2.413 405 C HA -0.086 4.303 4.460 -0.118 0.000 0.277 405 C C 2.546 177.552 174.990 0.026 0.000 1.228 405 C CA 0.630 59.672 59.018 0.041 0.000 1.731 405 C CB -0.694 27.054 27.740 0.014 0.000 2.042 405 C HN 0.508 nan 8.230 nan 0.000 0.468 406 K N 0.599 121.017 120.400 0.029 0.000 2.026 406 K HA -0.156 4.093 4.320 -0.118 0.000 0.208 406 K C 2.147 178.777 176.600 0.050 0.000 1.048 406 K CA 1.318 57.627 56.287 0.036 0.000 0.929 406 K CB -0.214 32.306 32.500 0.033 0.000 0.713 406 K HN 0.499 nan 8.250 nan 0.000 0.439 407 K N 0.652 121.081 120.400 0.048 0.000 2.020 407 K HA -0.221 4.028 4.320 -0.118 0.000 0.212 407 K C 2.331 178.979 176.600 0.081 0.000 1.050 407 K CA 1.644 57.964 56.287 0.054 0.000 0.929 407 K CB -0.154 32.371 32.500 0.043 0.000 0.714 407 K HN 0.072 nan 8.250 nan 0.000 0.443 408 R N 0.698 121.254 120.500 0.094 0.000 2.075 408 R HA -0.110 4.159 4.340 -0.118 0.000 0.232 408 R C 2.187 178.621 176.300 0.223 0.000 1.126 408 R CA 1.468 57.661 56.100 0.154 0.000 0.963 408 R CB -0.277 30.107 30.300 0.139 0.000 0.858 408 R HN 0.199 nan 8.270 nan 0.000 0.435 409 A N 0.792 123.680 122.820 0.114 0.000 1.933 409 A HA -0.147 4.102 4.320 -0.118 0.000 0.218 409 A C 2.213 179.887 177.584 0.151 0.000 1.175 409 A CA 1.559 53.644 52.037 0.081 0.000 0.628 409 A CB -0.418 18.581 19.000 -0.003 0.000 0.814 409 A HN 0.361 nan 8.150 nan 0.000 0.444 410 M N 0.266 119.941 119.600 0.126 0.000 2.229 410 M HA -0.112 4.297 4.480 -0.118 0.000 0.264 410 M C 2.447 178.819 176.300 0.120 0.000 1.063 410 M CA 1.722 57.090 55.300 0.115 0.000 1.114 410 M CB -0.728 31.921 32.600 0.082 0.000 1.387 410 M HN 0.678 nan 8.290 nan 0.000 0.420 411 S N 0.035 115.814 115.700 0.132 0.000 2.447 411 S HA -0.081 4.318 4.470 -0.118 0.000 0.233 411 S C 1.488 176.109 174.600 0.036 0.000 1.006 411 S CA 0.691 58.934 58.200 0.073 0.000 0.957 411 S CB -0.668 62.562 63.200 0.049 0.000 0.773 411 S HN 0.376 nan 8.310 nan 0.000 0.507 412 F N 2.332 122.291 119.950 0.014 0.000 2.802 412 F HA 0.352 4.842 4.527 -0.062 0.000 0.300 412 F C 1.519 177.330 175.800 0.019 0.000 1.168 412 F CA 0.512 58.520 58.000 0.012 0.000 1.433 412 F CB -0.628 38.375 39.000 0.004 0.000 1.115 412 F HN 0.227 nan 8.300 nan 0.000 0.582 413 S N 0.000 115.792 115.700 0.154 0.000 2.498 413 S HA 0.000 4.399 4.470 -0.118 0.000 0.327 413 S CA 0.000 58.260 58.200 0.101 0.000 1.107 413 S CB 0.000 63.230 63.200 0.050 0.000 0.593 413 S HN 0.000 nan 8.310 nan 0.000 0.517