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 1s9q_1_A DATA FIRST_RESID 232 DATA SEQUENCE KPYNKIVSHL LVAEPEKIYA MPDPTVPDSD IKALTTLCDL ADRELVVIIG DATA SEQUENCE WAKHIPGFST LSLADQMSLL QSAWMEILIL GVVYRSLSFE DELVYADDYI DATA SEQUENCE MDEDQSKLAG LLDLNNAILQ LVKKYKSMKL EKEEFVTLKA IALANSDSMH DATA SEQUENCE IEDVEAVQKL QDVLHEALQD YEAGQHMEDP RRAGKMLMTL PLLRQTSTKA DATA SEQUENCE VQHFYNIKLE GXVPMHKLFL EMLEA 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 232 K HA 0.000 nan 4.320 nan 0.000 0.191 232 K C 0.000 176.580 176.600 -0.033 0.000 0.988 232 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 232 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 233 P HA 0.446 nan 4.420 nan 0.000 0.279 233 P C -0.796 176.560 177.300 0.092 0.000 1.239 233 P CA -0.295 62.773 63.100 -0.052 0.000 0.789 233 P CB 0.073 31.755 31.700 -0.030 0.000 0.933 234 Y N 1.616 121.959 120.300 0.073 0.000 2.702 234 Y HA -0.036 4.514 4.550 -0.001 0.000 0.336 234 Y C 1.676 177.622 175.900 0.075 0.000 1.235 234 Y CA -0.599 57.571 58.100 0.117 0.000 1.492 234 Y CB -0.490 38.056 38.460 0.144 0.000 1.308 234 Y HN 0.512 nan 8.280 nan 0.000 0.589 235 N N 0.756 119.599 118.700 0.238 0.000 2.297 235 N HA 0.165 4.905 4.740 -0.001 0.000 0.232 235 N C 1.063 176.621 175.510 0.080 0.000 1.311 235 N CA 0.258 53.378 53.050 0.116 0.000 0.897 235 N CB 0.450 38.984 38.487 0.077 0.000 1.137 235 N HN 0.573 nan 8.380 nan 0.000 0.449 236 K N 0.442 120.846 120.400 0.006 0.000 2.032 236 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 236 K C 1.828 178.334 176.600 -0.156 0.000 1.048 236 K CA 2.002 58.241 56.287 -0.080 0.000 0.927 236 K CB -1.261 31.144 32.500 -0.157 0.000 0.712 236 K HN 0.593 nan 8.250 nan 0.000 0.441 237 I N 1.250 121.743 120.570 -0.130 0.000 2.127 237 I HA -0.219 3.950 4.170 -0.001 0.000 0.241 237 I C 2.497 178.589 176.117 -0.041 0.000 1.075 237 I CA 1.320 62.553 61.300 -0.113 0.000 1.334 237 I CB -1.188 36.770 38.000 -0.071 0.000 1.040 237 I HN 0.144 nan 8.210 nan 0.000 0.405 238 V N 0.697 120.594 119.914 -0.029 0.000 2.490 238 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 238 V C 2.626 178.728 176.094 0.013 0.000 1.061 238 V CA 1.840 64.101 62.300 -0.066 0.000 1.064 238 V CB -0.764 30.963 31.823 -0.160 0.000 0.670 238 V HN 0.369 nan 8.190 nan 0.000 0.461 239 S N -1.413 114.347 115.700 0.100 0.000 2.356 239 S HA -0.197 4.273 4.470 -0.001 0.000 0.223 239 S C 1.847 176.561 174.600 0.190 0.000 1.032 239 S CA 1.437 59.740 58.200 0.171 0.000 1.005 239 S CB -0.440 62.877 63.200 0.195 0.000 0.867 239 S HN 0.703 nan 8.310 nan 0.000 0.449 240 H N 0.845 119.919 119.070 0.007 0.000 2.321 240 H HA 0.009 4.565 4.556 -0.001 0.000 0.300 240 H C 2.113 177.426 175.328 -0.025 0.000 1.087 240 H CA 1.275 57.312 56.048 -0.018 0.000 1.319 240 H CB -0.197 29.547 29.762 -0.031 0.000 1.379 240 H HN 0.248 nan 8.280 nan 0.000 0.501 241 L N 0.531 121.822 121.223 0.112 0.000 2.079 241 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 241 L C 2.502 179.420 176.870 0.080 0.000 1.081 241 L CA 0.820 55.706 54.840 0.076 0.000 0.752 241 L CB -0.368 41.708 42.059 0.029 0.000 0.896 241 L HN 0.264 nan 8.230 nan 0.000 0.433 242 L N -1.006 120.246 121.223 0.047 0.000 2.093 242 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 242 L C 2.449 179.349 176.870 0.051 0.000 1.085 242 L CA 0.759 55.624 54.840 0.042 0.000 0.755 242 L CB -0.356 41.736 42.059 0.055 0.000 0.904 242 L HN 0.074 nan 8.230 nan 0.000 0.435 243 V N -0.261 119.676 119.914 0.039 0.000 2.453 243 V HA -0.152 3.968 4.120 -0.001 0.000 0.247 243 V C 2.516 178.600 176.094 -0.017 0.000 1.048 243 V CA 1.536 63.836 62.300 -0.001 0.000 1.049 243 V CB -0.589 31.206 31.823 -0.047 0.000 0.672 243 V HN 0.447 nan 8.190 nan 0.000 0.457 244 A N -0.116 122.703 122.820 -0.002 0.000 2.167 244 A HA -0.039 4.280 4.320 -0.001 0.000 0.214 244 A C 1.211 178.921 177.584 0.211 0.000 1.151 244 A CA 0.278 52.334 52.037 0.032 0.000 0.735 244 A CB -0.372 18.634 19.000 0.011 0.000 0.802 244 A HN 0.510 nan 8.150 nan 0.000 0.467 245 E N 1.711 122.006 120.200 0.158 0.000 2.493 245 E HA 0.223 4.572 4.350 -0.001 0.000 0.255 245 E C -2.349 174.291 176.600 0.067 0.000 0.999 245 E CA -1.630 54.831 56.400 0.103 0.000 0.934 245 E CB 0.078 29.809 29.700 0.053 0.000 0.940 245 E HN 0.247 nan 8.360 nan 0.000 0.473 246 P HA 0.025 nan 4.420 nan 0.000 0.269 246 P C -0.563 176.746 177.300 0.015 0.000 1.215 246 P CA -0.039 63.076 63.100 0.026 0.000 0.780 246 P CB 0.522 32.211 31.700 -0.018 0.000 0.898 247 E N 1.450 121.664 120.200 0.023 0.000 2.391 247 E HA 0.122 4.471 4.350 -0.001 0.000 0.255 247 E C 0.196 176.788 176.600 -0.013 0.000 1.187 247 E CA -0.306 56.106 56.400 0.019 0.000 0.941 247 E CB 0.416 30.138 29.700 0.038 0.000 1.010 247 E HN 0.321 nan 8.360 nan 0.000 0.458 248 K N 0.594 120.972 120.400 -0.038 0.000 2.494 248 K HA 0.102 4.422 4.320 -0.001 0.000 0.273 248 K C 0.015 176.507 176.600 -0.179 0.000 0.970 248 K CA 0.568 56.763 56.287 -0.153 0.000 0.963 248 K CB 0.270 32.620 32.500 -0.249 0.000 0.913 248 K HN 0.334 nan 8.250 nan 0.000 0.502 249 I N 2.272 122.671 120.570 -0.285 0.000 2.569 249 I HA 0.203 4.373 4.170 -0.001 0.000 0.290 249 I C -1.048 174.882 176.117 -0.312 0.000 1.088 249 I CA -0.887 60.307 61.300 -0.177 0.000 1.047 249 I CB 1.275 39.230 38.000 -0.075 0.000 1.237 249 I HN 0.432 nan 8.210 nan 0.000 0.421 250 Y N 3.168 123.476 120.300 0.012 0.000 2.352 250 Y HA 0.454 5.003 4.550 -0.001 0.000 0.326 250 Y C 1.141 177.038 175.900 -0.006 0.000 1.166 250 Y CA -0.328 57.781 58.100 0.016 0.000 1.182 250 Y CB 1.763 40.234 38.460 0.018 0.000 1.216 250 Y HN 0.655 nan 8.280 nan 0.000 0.474 251 A N 2.194 125.092 122.820 0.131 0.000 1.970 251 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 251 A C 0.988 178.561 177.584 -0.018 0.000 1.170 251 A CA 0.463 52.491 52.037 -0.014 0.000 0.645 251 A CB -0.717 18.206 19.000 -0.129 0.000 0.816 251 A HN 0.939 nan 8.150 nan 0.000 0.447 252 M N -0.055 119.586 119.600 0.068 0.000 2.460 252 M HA -0.112 4.368 4.480 -0.001 0.000 0.182 252 M C -2.309 173.987 176.300 -0.006 0.000 0.903 252 M CA 0.134 55.458 55.300 0.039 0.000 0.555 252 M CB -1.572 31.047 32.600 0.032 0.000 1.106 252 M HN 0.309 nan 8.290 nan 0.000 0.867 253 P HA 0.067 nan 4.420 nan 0.000 0.271 253 P C -0.315 176.993 177.300 0.013 0.000 1.216 253 P CA 0.002 63.090 63.100 -0.019 0.000 0.776 253 P CB 0.591 32.316 31.700 0.043 0.000 0.881 254 D N 4.282 124.683 120.400 0.002 0.000 2.389 254 D HA -0.014 4.626 4.640 -0.001 0.000 0.263 254 D C -0.938 175.374 176.300 0.021 0.000 1.255 254 D CA -1.447 52.558 54.000 0.009 0.000 0.914 254 D CB 0.675 41.478 40.800 0.005 0.000 1.116 254 D HN 0.247 nan 8.370 nan 0.000 0.502 255 P HA -0.127 nan 4.420 nan 0.000 0.223 255 P C 1.091 178.402 177.300 0.018 0.000 1.151 255 P CA 0.978 64.092 63.100 0.022 0.000 0.787 255 P CB 0.040 31.750 31.700 0.017 0.000 0.788 256 T N -3.344 111.218 114.554 0.014 0.000 3.067 256 T HA 0.084 4.434 4.350 -0.001 0.000 0.261 256 T C 0.846 175.554 174.700 0.013 0.000 1.110 256 T CA 0.026 62.133 62.100 0.011 0.000 1.113 256 T CB -0.715 68.158 68.868 0.008 0.000 0.917 256 T HN -0.173 nan 8.240 nan 0.000 0.499 257 V N 4.926 124.850 119.914 0.016 0.000 2.432 257 V HA 0.376 4.495 4.120 -0.001 0.000 0.275 257 V C -1.967 174.140 176.094 0.023 0.000 1.043 257 V CA -2.280 60.031 62.300 0.018 0.000 0.925 257 V CB 1.163 32.996 31.823 0.018 0.000 0.985 257 V HN 0.341 nan 8.190 nan 0.000 0.466 258 P HA 0.124 nan 4.420 nan 0.000 0.271 258 P C -0.690 176.627 177.300 0.029 0.000 1.218 258 P CA -0.407 62.706 63.100 0.022 0.000 0.780 258 P CB 0.717 32.427 31.700 0.017 0.000 0.901 259 D N 0.795 121.215 120.400 0.032 0.000 2.424 259 D HA 0.267 4.907 4.640 -0.001 0.000 0.244 259 D C 0.638 176.959 176.300 0.035 0.000 1.134 259 D CA 0.865 54.889 54.000 0.040 0.000 0.881 259 D CB 0.347 41.169 40.800 0.037 0.000 1.191 259 D HN 0.486 nan 8.370 nan 0.000 0.445 260 S N 0.131 115.856 115.700 0.041 0.000 2.627 260 S HA 0.105 4.575 4.470 -0.001 0.000 0.268 260 S C 0.545 175.171 174.600 0.043 0.000 1.130 260 S CA -0.738 57.484 58.200 0.036 0.000 0.819 260 S CB 1.292 64.509 63.200 0.029 0.000 1.100 260 S HN 0.328 nan 8.310 nan 0.000 0.465 261 D N 1.206 121.628 120.400 0.038 0.000 2.133 261 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 261 D C 1.816 178.139 176.300 0.038 0.000 0.997 261 D CA 1.324 55.349 54.000 0.041 0.000 0.840 261 D CB -0.466 40.356 40.800 0.036 0.000 0.947 261 D HN 0.456 nan 8.370 nan 0.000 0.452 262 I N 1.145 121.733 120.570 0.031 0.000 2.286 262 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 262 I C 2.533 178.666 176.117 0.026 0.000 1.115 262 I CA 0.941 62.257 61.300 0.026 0.000 1.392 262 I CB -0.959 37.056 38.000 0.027 0.000 1.065 262 I HN 0.167 nan 8.210 nan 0.000 0.418 263 K N 1.197 121.617 120.400 0.033 0.000 2.001 263 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 263 K C 2.271 178.891 176.600 0.033 0.000 1.048 263 K CA 1.528 57.834 56.287 0.032 0.000 0.932 263 K CB -0.021 32.508 32.500 0.047 0.000 0.715 263 K HN 0.187 nan 8.250 nan 0.000 0.437 264 A N 1.665 124.531 122.820 0.077 0.000 1.873 264 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 264 A C 2.181 179.778 177.584 0.021 0.000 1.193 264 A CA 1.729 53.842 52.037 0.126 0.000 0.629 264 A CB -0.829 18.262 19.000 0.153 0.000 0.826 264 A HN 0.359 nan 8.150 nan 0.000 0.447 265 L N -1.038 120.197 121.223 0.020 0.000 2.093 265 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 265 L C 2.758 179.617 176.870 -0.017 0.000 1.085 265 L CA 1.665 56.509 54.840 0.007 0.000 0.755 265 L CB -1.011 41.065 42.059 0.027 0.000 0.904 265 L HN 0.346 nan 8.230 nan 0.000 0.435 266 T N -1.011 113.531 114.554 -0.021 0.000 2.746 266 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 266 T C 1.935 176.582 174.700 -0.089 0.000 1.039 266 T CA 1.907 63.987 62.100 -0.035 0.000 1.142 266 T CB -0.227 68.628 68.868 -0.021 0.000 0.866 266 T HN 0.351 nan 8.240 nan 0.000 0.444 267 T N 2.453 116.922 114.554 -0.142 0.000 2.708 267 T HA 0.035 4.384 4.350 -0.001 0.000 0.266 267 T C 2.001 176.517 174.700 -0.307 0.000 1.037 267 T CA 0.905 62.844 62.100 -0.268 0.000 1.146 267 T CB -0.476 68.102 68.868 -0.485 0.000 0.865 267 T HN 0.238 nan 8.240 nan 0.000 0.435 268 L N 0.417 121.464 121.223 -0.293 0.000 2.046 268 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 268 L C 2.933 179.703 176.870 -0.168 0.000 1.077 268 L CA 0.950 55.632 54.840 -0.263 0.000 0.747 268 L CB -0.716 41.193 42.059 -0.250 0.000 0.896 268 L HN 0.383 nan 8.230 nan 0.000 0.432 269 C N -0.268 118.963 119.300 -0.114 0.000 2.432 269 C HA -0.196 4.264 4.460 -0.001 0.000 0.277 269 C C 2.588 177.514 174.990 -0.105 0.000 1.249 269 C CA 1.124 60.087 59.018 -0.091 0.000 1.725 269 C CB -0.730 27.002 27.740 -0.013 0.000 2.028 269 C HN 0.602 nan 8.230 nan 0.000 0.477 270 D N 0.408 120.745 120.400 -0.106 0.000 2.117 270 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 270 D C 1.960 178.206 176.300 -0.090 0.000 0.987 270 D CA 1.018 54.960 54.000 -0.096 0.000 0.829 270 D CB -0.362 40.382 40.800 -0.092 0.000 0.961 270 D HN 0.316 nan 8.370 nan 0.000 0.460 271 L N 0.627 121.785 121.223 -0.108 0.000 2.017 271 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 271 L C 2.258 179.092 176.870 -0.060 0.000 1.073 271 L CA 2.391 57.182 54.840 -0.082 0.000 0.745 271 L CB -1.172 40.826 42.059 -0.101 0.000 0.894 271 L HN 0.067 nan 8.230 nan 0.000 0.432 272 A N -0.614 122.163 122.820 -0.072 0.000 1.892 272 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 272 A C 2.040 179.587 177.584 -0.062 0.000 1.188 272 A CA 2.150 54.156 52.037 -0.052 0.000 0.631 272 A CB -1.075 17.878 19.000 -0.078 0.000 0.822 272 A HN 0.579 nan 8.150 nan 0.000 0.447 273 D N -0.810 119.537 120.400 -0.089 0.000 2.123 273 D HA -0.120 4.519 4.640 -0.001 0.000 0.196 273 D C 2.214 178.478 176.300 -0.060 0.000 0.992 273 D CA 1.183 55.128 54.000 -0.092 0.000 0.833 273 D CB -0.302 40.440 40.800 -0.096 0.000 0.954 273 D HN 0.463 nan 8.370 nan 0.000 0.455 274 R N 0.414 120.887 120.500 -0.046 0.000 2.090 274 R HA -0.024 4.315 4.340 -0.001 0.000 0.228 274 R C 2.173 178.462 176.300 -0.018 0.000 1.110 274 R CA 0.777 56.862 56.100 -0.026 0.000 0.973 274 R CB -0.009 30.280 30.300 -0.017 0.000 0.869 274 R HN 0.313 nan 8.270 nan 0.000 0.440 275 E N 0.636 120.824 120.200 -0.021 0.000 2.106 275 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 275 E C 2.003 178.597 176.600 -0.009 0.000 0.984 275 E CA 0.884 57.273 56.400 -0.017 0.000 0.806 275 E CB -0.021 29.670 29.700 -0.014 0.000 0.750 275 E HN 0.294 nan 8.360 nan 0.000 0.458 276 L N 0.550 121.768 121.223 -0.010 0.000 2.131 276 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 276 L C 2.424 179.294 176.870 0.000 0.000 1.092 276 L CA 0.535 55.374 54.840 -0.002 0.000 0.759 276 L CB -0.284 41.745 42.059 -0.049 0.000 0.903 276 L HN 0.044 nan 8.230 nan 0.000 0.435 277 V N -0.793 119.116 119.914 -0.009 0.000 2.307 277 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 277 V C 2.390 178.502 176.094 0.029 0.000 1.045 277 V CA 1.448 63.750 62.300 0.003 0.000 1.024 277 V CB -0.115 31.706 31.823 -0.003 0.000 0.651 277 V HN 0.186 nan 8.190 nan 0.000 0.449 278 V N -0.252 119.680 119.914 0.030 0.000 2.407 278 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 278 V C 2.155 178.306 176.094 0.096 0.000 1.055 278 V CA 1.986 64.319 62.300 0.054 0.000 1.049 278 V CB -0.449 31.390 31.823 0.028 0.000 0.662 278 V HN 0.448 nan 8.190 nan 0.000 0.455 279 I N -0.485 120.126 120.570 0.068 0.000 2.286 279 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 279 I C 2.239 178.481 176.117 0.209 0.000 1.115 279 I CA 1.682 63.057 61.300 0.126 0.000 1.392 279 I CB -0.228 37.805 38.000 0.056 0.000 1.065 279 I HN 0.239 nan 8.210 nan 0.000 0.418 280 I N 0.491 121.129 120.570 0.113 0.000 2.226 280 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 280 I C 2.569 178.718 176.117 0.053 0.000 1.100 280 I CA 1.647 62.994 61.300 0.079 0.000 1.374 280 I CB -0.709 37.322 38.000 0.053 0.000 1.057 280 I HN 0.264 nan 8.210 nan 0.000 0.413 281 G N -0.303 108.536 108.800 0.066 0.000 2.421 281 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 281 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 281 G C 1.392 176.297 174.900 0.009 0.000 1.143 281 G CA 0.249 45.356 45.100 0.012 0.000 0.784 281 G HN 0.540 nan 8.290 nan 0.000 0.541 282 W N 1.880 123.154 121.300 -0.042 0.000 2.358 282 W HA 0.095 4.755 4.660 -0.000 0.000 0.303 282 W C 2.531 178.994 176.519 -0.093 0.000 1.208 282 W CA 1.944 59.292 57.345 0.004 0.000 1.274 282 W CB -0.150 29.291 29.460 -0.031 0.000 1.138 282 W HN 0.207 nan 8.180 nan 0.000 0.515 283 A N 0.767 123.383 122.820 -0.340 0.000 1.972 283 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 283 A C 1.890 179.084 177.584 -0.649 0.000 1.169 283 A CA 1.928 53.445 52.037 -0.867 0.000 0.635 283 A CB -0.708 17.765 19.000 -0.878 0.000 0.810 283 A HN 0.421 nan 8.150 nan 0.000 0.446 284 K N -1.125 119.092 120.400 -0.305 0.000 2.360 284 K HA -0.125 4.194 4.320 -0.001 0.000 0.201 284 K C 1.205 177.675 176.600 -0.216 0.000 1.046 284 K CA 1.381 57.592 56.287 -0.128 0.000 0.945 284 K CB -0.258 32.123 32.500 -0.198 0.000 0.750 284 K HN 0.757 nan 8.250 nan 0.000 0.464 285 H N -0.374 118.572 119.070 -0.207 0.000 2.539 285 H HA 0.188 4.744 4.556 -0.001 0.000 0.269 285 H C -0.066 175.123 175.328 -0.231 0.000 0.980 285 H CA -0.392 55.542 56.048 -0.191 0.000 1.152 285 H CB 0.343 29.988 29.762 -0.194 0.000 1.407 285 H HN -0.010 nan 8.280 nan 0.000 0.564 286 I N 3.164 123.577 120.570 -0.262 0.000 2.363 286 I HA 0.088 4.257 4.170 -0.001 0.000 0.292 286 I C -2.131 173.959 176.117 -0.044 0.000 1.075 286 I CA -2.140 59.005 61.300 -0.258 0.000 1.333 286 I CB 0.853 38.577 38.000 -0.461 0.000 1.415 286 I HN -0.146 nan 8.210 nan 0.000 0.502 287 P HA -0.077 nan 4.420 nan 0.000 0.255 287 P C 0.885 178.200 177.300 0.025 0.000 1.161 287 P CA 0.993 64.108 63.100 0.025 0.000 0.768 287 P CB 0.338 32.019 31.700 -0.032 0.000 0.746 288 G N 2.701 111.525 108.800 0.039 0.000 2.217 288 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.246 288 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.246 288 G C 0.758 175.687 174.900 0.049 0.000 0.990 288 G CA 0.172 45.291 45.100 0.031 0.000 0.627 288 G HN 0.505 nan 8.290 nan 0.000 0.522 289 F N 2.954 122.862 119.950 -0.070 0.000 2.163 289 F HA 0.074 4.601 4.527 -0.001 0.000 0.297 289 F C 2.665 178.428 175.800 -0.062 0.000 1.094 289 F CA 2.284 60.238 58.000 -0.076 0.000 1.290 289 F CB -0.189 38.738 39.000 -0.123 0.000 1.017 289 F HN 0.375 nan 8.300 nan 0.000 0.483 290 S N -1.223 114.478 115.700 0.001 0.000 2.547 290 S HA -0.137 4.333 4.470 -0.001 0.000 0.235 290 S C 1.759 176.285 174.600 -0.122 0.000 0.980 290 S CA 1.019 59.172 58.200 -0.079 0.000 0.941 290 S CB -1.418 61.786 63.200 0.006 0.000 0.763 290 S HN 0.576 nan 8.310 nan 0.000 0.532 291 T N -0.246 114.239 114.554 -0.115 0.000 3.067 291 T HA 0.336 4.686 4.350 -0.001 0.000 0.257 291 T C 0.670 175.293 174.700 -0.128 0.000 1.105 291 T CA -0.319 61.726 62.100 -0.093 0.000 1.104 291 T CB -0.564 68.272 68.868 -0.054 0.000 0.925 291 T HN 0.337 nan 8.240 nan 0.000 0.498 292 L N 3.078 124.175 121.223 -0.210 0.000 2.464 292 L HA 0.339 4.679 4.340 -0.001 0.000 0.264 292 L C 1.151 177.905 176.870 -0.193 0.000 1.199 292 L CA -0.827 53.887 54.840 -0.209 0.000 0.818 292 L CB 0.335 42.207 42.059 -0.311 0.000 1.102 292 L HN 0.316 nan 8.230 nan 0.000 0.473 293 S N 0.854 116.473 115.700 -0.136 0.000 2.572 293 S HA 0.073 4.542 4.470 -0.001 0.000 0.267 293 S C 0.987 175.509 174.600 -0.131 0.000 1.361 293 S CA -0.507 57.630 58.200 -0.105 0.000 1.009 293 S CB 0.479 63.639 63.200 -0.068 0.000 0.888 293 S HN 0.551 nan 8.310 nan 0.000 0.553 294 L N 0.992 122.158 121.223 -0.094 0.000 2.291 294 L HA -0.019 4.321 4.340 -0.001 0.000 0.214 294 L C 2.852 179.685 176.870 -0.061 0.000 1.120 294 L CA 1.163 55.952 54.840 -0.085 0.000 0.799 294 L CB -0.931 41.096 42.059 -0.053 0.000 0.925 294 L HN 0.947 nan 8.230 nan 0.000 0.446 295 A N -0.213 122.578 122.820 -0.049 0.000 1.897 295 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 295 A C 1.896 179.470 177.584 -0.016 0.000 1.181 295 A CA 1.695 53.717 52.037 -0.025 0.000 0.620 295 A CB -0.323 18.666 19.000 -0.018 0.000 0.821 295 A HN 0.289 nan 8.150 nan 0.000 0.443 296 D N -0.499 119.874 120.400 -0.045 0.000 2.149 296 D HA -0.089 4.550 4.640 -0.001 0.000 0.201 296 D C 2.190 178.454 176.300 -0.059 0.000 0.972 296 D CA 1.060 55.037 54.000 -0.039 0.000 0.835 296 D CB -0.352 40.410 40.800 -0.064 0.000 0.966 296 D HN 0.581 nan 8.370 nan 0.000 0.476 297 Q N -0.189 119.506 119.800 -0.175 0.000 2.061 297 Q HA -0.104 4.236 4.340 -0.001 0.000 0.204 297 Q C 2.277 178.351 176.000 0.124 0.000 0.984 297 Q CA 1.121 56.785 55.803 -0.232 0.000 0.846 297 Q CB -0.085 28.418 28.738 -0.392 0.000 0.902 297 Q HN 0.320 nan 8.270 nan 0.000 0.421 298 M N -0.252 119.389 119.600 0.068 0.000 2.117 298 M HA -0.158 4.322 4.480 -0.001 0.000 0.262 298 M C 2.308 178.684 176.300 0.126 0.000 1.065 298 M CA 1.142 56.501 55.300 0.099 0.000 1.114 298 M CB -0.048 32.580 32.600 0.046 0.000 1.361 298 M HN 0.072 nan 8.290 nan 0.000 0.408 299 S N 0.725 116.492 115.700 0.112 0.000 2.368 299 S HA -0.104 4.366 4.470 -0.001 0.000 0.225 299 S C 1.758 176.462 174.600 0.174 0.000 1.030 299 S CA 1.100 59.388 58.200 0.146 0.000 0.999 299 S CB -0.273 63.011 63.200 0.140 0.000 0.844 299 S HN 0.214 nan 8.310 nan 0.000 0.459 300 L N 1.401 122.734 121.223 0.183 0.000 2.017 300 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 300 L C 2.182 179.191 176.870 0.232 0.000 1.073 300 L CA 1.508 56.475 54.840 0.213 0.000 0.745 300 L CB -0.934 41.302 42.059 0.296 0.000 0.894 300 L HN 0.283 nan 8.230 nan 0.000 0.432 301 L N -1.352 120.030 121.223 0.266 0.000 2.083 301 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 301 L C 2.480 179.541 176.870 0.317 0.000 1.083 301 L CA 1.105 56.098 54.840 0.255 0.000 0.752 301 L CB -0.410 41.787 42.059 0.229 0.000 0.899 301 L HN 0.375 nan 8.230 nan 0.000 0.433 302 Q N -1.301 118.668 119.800 0.281 0.000 2.369 302 Q HA -0.102 4.237 4.340 -0.001 0.000 0.206 302 Q C 2.185 178.450 176.000 0.440 0.000 0.963 302 Q CA 1.021 57.036 55.803 0.353 0.000 0.894 302 Q CB 0.147 29.013 28.738 0.214 0.000 0.965 302 Q HN 0.352 nan 8.270 nan 0.000 0.475 303 S N -0.442 115.430 115.700 0.287 0.000 2.475 303 S HA 0.139 4.609 4.470 -0.001 0.000 0.224 303 S C 1.499 176.139 174.600 0.066 0.000 1.042 303 S CA 0.531 58.834 58.200 0.171 0.000 0.935 303 S CB 0.415 63.690 63.200 0.125 0.000 0.801 303 S HN 0.390 nan 8.310 nan 0.000 0.509 304 A N 1.192 124.076 122.820 0.106 0.000 2.390 304 A HA 0.188 4.508 4.320 -0.001 0.000 0.232 304 A C 1.604 179.195 177.584 0.011 0.000 1.233 304 A CA -0.378 51.672 52.037 0.021 0.000 0.907 304 A CB -0.554 18.485 19.000 0.065 0.000 0.967 304 A HN 0.764 nan 8.150 nan 0.000 0.512 305 W N -0.955 120.368 121.300 0.038 0.000 2.318 305 W HA -0.286 4.374 4.660 -0.001 0.000 0.313 305 W C 1.398 177.913 176.519 -0.007 0.000 1.221 305 W CA 1.720 59.073 57.345 0.014 0.000 1.266 305 W CB -1.101 28.365 29.460 0.011 0.000 1.150 305 W HN 0.359 nan 8.180 nan 0.000 0.496 306 M N 1.841 120.974 119.600 -0.777 0.000 2.229 306 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 306 M C 2.080 178.220 176.300 -0.267 0.000 1.063 306 M CA 1.896 56.809 55.300 -0.645 0.000 1.114 306 M CB -0.673 31.325 32.600 -1.003 0.000 1.387 306 M HN 0.040 nan 8.290 nan 0.000 0.420 307 E N -0.244 119.825 120.200 -0.218 0.000 2.110 307 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 307 E C 2.014 178.582 176.600 -0.053 0.000 0.988 307 E CA 1.578 57.917 56.400 -0.101 0.000 0.804 307 E CB -0.276 29.381 29.700 -0.072 0.000 0.745 307 E HN 0.563 nan 8.360 nan 0.000 0.458 308 I N 0.917 121.457 120.570 -0.050 0.000 2.252 308 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 308 I C 2.339 178.424 176.117 -0.052 0.000 1.102 308 I CA 0.932 62.190 61.300 -0.071 0.000 1.385 308 I CB -0.189 37.767 38.000 -0.074 0.000 1.064 308 I HN 0.116 nan 8.210 nan 0.000 0.414 309 L N 0.363 121.579 121.223 -0.011 0.000 2.046 309 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 309 L C 2.514 179.403 176.870 0.031 0.000 1.077 309 L CA 1.450 56.303 54.840 0.021 0.000 0.747 309 L CB -0.372 41.725 42.059 0.063 0.000 0.896 309 L HN 0.215 nan 8.230 nan 0.000 0.432 310 I N -0.729 119.850 120.570 0.015 0.000 2.315 310 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 310 I C 2.409 178.552 176.117 0.043 0.000 1.117 310 I CA 0.841 62.158 61.300 0.028 0.000 1.404 310 I CB -0.117 37.889 38.000 0.010 0.000 1.071 310 I HN 0.221 nan 8.210 nan 0.000 0.419 311 L N 1.085 122.346 121.223 0.064 0.000 2.131 311 L HA -0.064 4.276 4.340 -0.001 0.000 0.210 311 L C 2.293 179.287 176.870 0.206 0.000 1.092 311 L CA 1.869 56.790 54.840 0.135 0.000 0.759 311 L CB -1.157 40.973 42.059 0.118 0.000 0.903 311 L HN 0.172 nan 8.230 nan 0.000 0.435 312 G N -1.388 107.508 108.800 0.159 0.000 2.433 312 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 312 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 312 G C 1.683 176.567 174.900 -0.027 0.000 1.186 312 G CA 0.945 46.129 45.100 0.140 0.000 0.779 312 G HN 0.314 nan 8.290 nan 0.000 0.543 313 V N 0.464 120.337 119.914 -0.068 0.000 2.407 313 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 313 V C 2.942 178.902 176.094 -0.224 0.000 1.055 313 V CA 2.056 64.224 62.300 -0.219 0.000 1.049 313 V CB -0.284 31.313 31.823 -0.377 0.000 0.662 313 V HN 0.178 nan 8.190 nan 0.000 0.455 314 V N -0.440 119.403 119.914 -0.118 0.000 2.295 314 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 314 V C 2.250 178.263 176.094 -0.135 0.000 1.049 314 V CA 2.712 64.969 62.300 -0.071 0.000 1.024 314 V CB -0.932 30.933 31.823 0.070 0.000 0.648 314 V HN 0.783 nan 8.190 nan 0.000 0.447 315 Y N 1.351 121.436 120.300 -0.359 0.000 2.181 315 Y HA -0.194 4.355 4.550 -0.000 0.000 0.288 315 Y C 2.639 178.301 175.900 -0.398 0.000 1.146 315 Y CA 1.657 59.418 58.100 -0.566 0.000 1.164 315 Y CB -0.238 37.406 38.460 -1.359 0.000 0.982 315 Y HN 0.113 nan 8.280 nan 0.000 0.515 316 R N -0.708 119.541 120.500 -0.420 0.000 2.237 316 R HA -0.060 4.280 4.340 -0.001 0.000 0.219 316 R C 1.757 177.879 176.300 -0.296 0.000 1.080 316 R CA 1.215 57.094 56.100 -0.368 0.000 0.995 316 R CB -0.206 29.941 30.300 -0.255 0.000 0.875 316 R HN 0.228 nan 8.270 nan 0.000 0.462 317 S N 0.550 116.088 115.700 -0.271 0.000 2.556 317 S HA 0.156 4.625 4.470 -0.001 0.000 0.216 317 S C 1.667 176.262 174.600 -0.008 0.000 0.970 317 S CA -0.120 57.985 58.200 -0.159 0.000 0.912 317 S CB 0.200 63.271 63.200 -0.215 0.000 0.790 317 S HN 0.187 nan 8.310 nan 0.000 0.504 318 L N 1.927 123.077 121.223 -0.122 0.000 2.043 318 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 318 L C 2.399 179.240 176.870 -0.048 0.000 1.075 318 L CA 1.527 56.307 54.840 -0.100 0.000 0.752 318 L CB -0.720 41.207 42.059 -0.220 0.000 0.891 318 L HN 0.434 nan 8.230 nan 0.000 0.432 319 S N -1.738 113.938 115.700 -0.040 0.000 2.631 319 S HA 0.154 4.623 4.470 -0.001 0.000 0.217 319 S C 0.318 174.760 174.600 -0.263 0.000 0.958 319 S CA -0.477 57.634 58.200 -0.148 0.000 0.920 319 S CB -0.342 62.719 63.200 -0.231 0.000 0.776 319 S HN 0.115 nan 8.310 nan 0.000 0.517 320 F N 1.361 121.246 119.950 -0.108 0.000 2.518 320 F HA 0.695 5.221 4.527 -0.001 0.000 0.338 320 F C 0.815 176.573 175.800 -0.070 0.000 1.065 320 F CA -0.467 57.482 58.000 -0.085 0.000 1.012 320 F CB 0.999 39.942 39.000 -0.095 0.000 1.297 320 F HN 0.142 nan 8.300 nan 0.000 0.489 321 E N -0.180 120.103 120.200 0.139 0.000 2.216 321 E HA 0.377 4.727 4.350 -0.001 0.000 0.260 321 E C -0.729 175.904 176.600 0.054 0.000 0.880 321 E CA -0.742 55.694 56.400 0.058 0.000 0.765 321 E CB 0.560 30.269 29.700 0.016 0.000 1.174 321 E HN 0.718 nan 8.360 nan 0.000 0.417 322 D N 1.235 121.653 120.400 0.030 0.000 2.911 322 D HA -0.154 4.485 4.640 -0.001 0.000 0.227 322 D C -0.198 176.105 176.300 0.005 0.000 1.164 322 D CA 1.811 55.818 54.000 0.012 0.000 0.782 322 D CB -0.795 40.010 40.800 0.008 0.000 1.094 322 D HN 0.811 nan 8.370 nan 0.000 0.425 323 E N -0.475 119.726 120.200 0.001 0.000 2.340 323 E HA 0.607 4.956 4.350 -0.001 0.000 0.273 323 E C -0.209 176.310 176.600 -0.135 0.000 0.891 323 E CA -0.810 55.561 56.400 -0.048 0.000 0.757 323 E CB 2.144 31.824 29.700 -0.033 0.000 1.231 323 E HN -0.024 nan 8.360 nan 0.000 0.439 324 L N 2.022 123.137 121.223 -0.180 0.000 2.287 324 L HA 0.363 4.703 4.340 -0.001 0.000 0.287 324 L C -0.449 176.165 176.870 -0.426 0.000 1.022 324 L CA -0.987 53.654 54.840 -0.332 0.000 0.814 324 L CB 1.611 43.452 42.059 -0.364 0.000 1.217 324 L HN 0.316 nan 8.230 nan 0.000 0.420 325 V N 4.434 124.034 119.914 -0.524 0.000 2.162 325 V HA 0.012 4.131 4.120 -0.001 0.000 0.255 325 V C 0.626 176.513 176.094 -0.344 0.000 1.304 325 V CA -0.026 61.990 62.300 -0.472 0.000 1.198 325 V CB -0.613 30.846 31.823 -0.608 0.000 1.333 325 V HN 0.654 nan 8.190 nan 0.000 0.493 326 Y N 2.279 122.536 120.300 -0.071 0.000 2.403 326 Y HA 0.187 4.736 4.550 -0.001 0.000 0.291 326 Y C 1.315 177.198 175.900 -0.028 0.000 1.143 326 Y CA 1.064 59.161 58.100 -0.004 0.000 1.257 326 Y CB 0.288 38.818 38.460 0.116 0.000 0.984 326 Y HN 0.662 nan 8.280 nan 0.000 0.550 327 A N -1.381 121.485 122.820 0.077 0.000 2.567 327 A HA 0.277 4.597 4.320 -0.001 0.000 0.291 327 A C -0.245 177.332 177.584 -0.011 0.000 1.048 327 A CA -0.518 51.511 52.037 -0.014 0.000 0.661 327 A CB 0.026 19.044 19.000 0.029 0.000 1.288 327 A HN -0.038 nan 8.150 nan 0.000 0.424 328 D N 0.657 121.025 120.400 -0.053 0.000 2.221 328 D HA -0.123 4.516 4.640 -0.001 0.000 0.204 328 D C 0.857 177.250 176.300 0.156 0.000 0.982 328 D CA 2.174 56.209 54.000 0.059 0.000 0.857 328 D CB 0.089 40.981 40.800 0.153 0.000 0.934 328 D HN 0.671 nan 8.370 nan 0.000 0.475 329 D N -1.846 118.703 120.400 0.248 0.000 2.388 329 D HA -0.062 4.577 4.640 -0.001 0.000 0.221 329 D C -0.485 175.982 176.300 0.279 0.000 1.133 329 D CA -0.465 53.682 54.000 0.246 0.000 0.831 329 D CB -0.503 40.472 40.800 0.292 0.000 0.962 329 D HN 0.127 nan 8.370 nan 0.000 0.502 330 Y N 0.689 121.021 120.300 0.053 0.000 2.379 330 Y HA 0.361 4.911 4.550 -0.000 0.000 0.342 330 Y C -1.462 174.462 175.900 0.040 0.000 1.126 330 Y CA -0.893 57.238 58.100 0.051 0.000 1.310 330 Y CB 0.637 39.137 38.460 0.067 0.000 1.115 330 Y HN -0.131 nan 8.280 nan 0.000 0.505 331 I N 5.779 126.230 120.570 -0.199 0.000 2.389 331 I HA 0.430 4.599 4.170 -0.001 0.000 0.288 331 I C -0.554 175.432 176.117 -0.220 0.000 0.999 331 I CA -0.707 60.477 61.300 -0.193 0.000 1.129 331 I CB 1.664 39.539 38.000 -0.209 0.000 1.288 331 I HN 0.435 nan 8.210 nan 0.000 0.444 332 M N 6.112 125.641 119.600 -0.118 0.000 2.088 332 M HA 0.242 4.721 4.480 -0.001 0.000 0.346 332 M C -0.633 175.638 176.300 -0.049 0.000 1.111 332 M CA -0.749 54.502 55.300 -0.082 0.000 1.017 332 M CB 1.120 33.750 32.600 0.050 0.000 1.568 332 M HN 0.509 nan 8.290 nan 0.000 0.445 333 D N 1.282 121.651 120.400 -0.052 0.000 2.529 333 D HA 0.118 4.758 4.640 -0.001 0.000 0.273 333 D C 0.684 176.976 176.300 -0.014 0.000 1.197 333 D CA -0.549 53.435 54.000 -0.027 0.000 1.070 333 D CB 0.580 41.367 40.800 -0.022 0.000 1.134 333 D HN 0.655 nan 8.370 nan 0.000 0.590 334 E N -0.609 119.587 120.200 -0.007 0.000 2.038 334 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 334 E C 1.029 177.628 176.600 -0.002 0.000 1.000 334 E CA 1.575 57.974 56.400 -0.002 0.000 0.803 334 E CB -0.025 29.674 29.700 -0.002 0.000 0.750 334 E HN 0.393 nan 8.360 nan 0.000 0.448 335 D N 0.118 120.515 120.400 -0.005 0.000 2.178 335 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 335 D C 1.975 178.271 176.300 -0.006 0.000 0.980 335 D CA 0.970 54.967 54.000 -0.004 0.000 0.842 335 D CB -0.152 40.645 40.800 -0.005 0.000 0.948 335 D HN 0.393 nan 8.370 nan 0.000 0.472 336 Q N 0.131 119.921 119.800 -0.016 0.000 2.123 336 Q HA -0.027 4.313 4.340 -0.001 0.000 0.199 336 Q C 2.277 178.276 176.000 -0.002 0.000 0.966 336 Q CA 0.839 56.628 55.803 -0.023 0.000 0.845 336 Q CB 0.082 28.781 28.738 -0.065 0.000 0.907 336 Q HN 0.097 nan 8.270 nan 0.000 0.439 337 S N 1.019 116.723 115.700 0.007 0.000 2.368 337 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 337 S C 1.701 176.314 174.600 0.022 0.000 1.030 337 S CA 1.102 59.316 58.200 0.024 0.000 0.999 337 S CB -0.047 63.169 63.200 0.026 0.000 0.844 337 S HN 0.288 nan 8.310 nan 0.000 0.459 338 K N 1.021 121.430 120.400 0.014 0.000 2.057 338 K HA 0.025 4.344 4.320 -0.001 0.000 0.207 338 K C 1.988 178.601 176.600 0.022 0.000 1.049 338 K CA 0.958 57.254 56.287 0.015 0.000 0.931 338 K CB -0.385 32.120 32.500 0.010 0.000 0.714 338 K HN 0.301 nan 8.250 nan 0.000 0.440 339 L N 0.422 121.657 121.223 0.020 0.000 2.083 339 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 339 L C 2.391 179.282 176.870 0.035 0.000 1.083 339 L CA 0.976 55.831 54.840 0.024 0.000 0.752 339 L CB -0.433 41.637 42.059 0.018 0.000 0.899 339 L HN 0.193 nan 8.230 nan 0.000 0.433 340 A N -0.594 122.251 122.820 0.042 0.000 2.208 340 A HA 0.263 4.583 4.320 -0.001 0.000 0.209 340 A C 1.731 179.359 177.584 0.074 0.000 1.161 340 A CA 0.735 52.806 52.037 0.058 0.000 0.782 340 A CB -0.341 18.698 19.000 0.064 0.000 0.816 340 A HN 0.509 nan 8.150 nan 0.000 0.477 341 G N -1.085 107.754 108.800 0.065 0.000 2.147 341 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.244 341 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.244 341 G C 0.382 175.336 174.900 0.089 0.000 1.005 341 G CA 0.434 45.583 45.100 0.082 0.000 0.713 341 G HN 0.547 nan 8.290 nan 0.000 0.515 342 L N -0.418 120.838 121.223 0.054 0.000 2.910 342 L HA 0.346 4.686 4.340 -0.001 0.000 0.252 342 L C 2.291 179.151 176.870 -0.016 0.000 1.195 342 L CA -0.358 54.490 54.840 0.014 0.000 1.003 342 L CB 0.166 42.259 42.059 0.056 0.000 1.328 342 L HN 0.243 nan 8.230 nan 0.000 0.540 343 L N 0.388 121.601 121.223 -0.016 0.000 1.989 343 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 343 L C 1.988 178.838 176.870 -0.033 0.000 1.071 343 L CA 2.069 56.900 54.840 -0.015 0.000 0.749 343 L CB -0.267 41.786 42.059 -0.009 0.000 0.890 343 L HN 0.239 nan 8.230 nan 0.000 0.431 344 D N -0.794 119.568 120.400 -0.063 0.000 2.097 344 D HA -0.189 4.451 4.640 -0.001 0.000 0.195 344 D C 2.156 178.410 176.300 -0.076 0.000 0.989 344 D CA 1.494 55.452 54.000 -0.070 0.000 0.827 344 D CB -0.271 40.476 40.800 -0.088 0.000 0.966 344 D HN 0.292 nan 8.370 nan 0.000 0.456 345 L N 1.163 122.315 121.223 -0.119 0.000 2.027 345 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 345 L C 1.591 178.456 176.870 -0.008 0.000 1.074 345 L CA 1.621 56.412 54.840 -0.080 0.000 0.745 345 L CB -0.677 41.311 42.059 -0.119 0.000 0.898 345 L HN -0.120 nan 8.230 nan 0.000 0.433 346 N N 0.010 118.719 118.700 0.015 0.000 2.166 346 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 346 N C 1.610 177.129 175.510 0.015 0.000 1.019 346 N CA 1.113 54.194 53.050 0.051 0.000 0.856 346 N CB -0.492 38.042 38.487 0.078 0.000 0.993 346 N HN 0.368 nan 8.380 nan 0.000 0.426 347 N N 0.699 119.398 118.700 -0.002 0.000 2.223 347 N HA -0.037 4.702 4.740 -0.001 0.000 0.185 347 N C 1.473 176.975 175.510 -0.013 0.000 1.016 347 N CA 1.019 54.063 53.050 -0.009 0.000 0.863 347 N CB -0.295 38.183 38.487 -0.014 0.000 0.983 347 N HN 0.248 nan 8.380 nan 0.000 0.429 348 A N 0.667 123.479 122.820 -0.014 0.000 1.929 348 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 348 A C 2.255 179.833 177.584 -0.009 0.000 1.176 348 A CA 0.634 52.662 52.037 -0.015 0.000 0.628 348 A CB -0.452 18.538 19.000 -0.018 0.000 0.816 348 A HN 0.210 nan 8.150 nan 0.000 0.444 349 I N -0.372 120.199 120.570 0.001 0.000 2.315 349 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 349 I C 2.135 178.247 176.117 -0.008 0.000 1.117 349 I CA 0.913 62.215 61.300 0.004 0.000 1.404 349 I CB -0.262 37.746 38.000 0.014 0.000 1.071 349 I HN 0.267 nan 8.210 nan 0.000 0.419 350 L N 0.131 121.345 121.223 -0.014 0.000 2.275 350 L HA -0.205 4.135 4.340 -0.001 0.000 0.215 350 L C 2.606 179.466 176.870 -0.017 0.000 1.119 350 L CA 0.997 55.827 54.840 -0.017 0.000 0.790 350 L CB -0.469 41.580 42.059 -0.016 0.000 0.919 350 L HN 0.357 nan 8.230 nan 0.000 0.443 351 Q N 0.250 120.037 119.800 -0.022 0.000 2.084 351 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 351 Q C 2.378 178.346 176.000 -0.053 0.000 0.978 351 Q CA 1.389 57.171 55.803 -0.035 0.000 0.844 351 Q CB 0.030 28.747 28.738 -0.036 0.000 0.898 351 Q HN 0.524 nan 8.270 nan 0.000 0.426 352 L N -0.414 120.785 121.223 -0.040 0.000 2.056 352 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 352 L C 2.354 179.224 176.870 -0.001 0.000 1.078 352 L CA 0.674 55.480 54.840 -0.057 0.000 0.749 352 L CB -0.277 41.806 42.059 0.041 0.000 0.901 352 L HN 0.115 nan 8.230 nan 0.000 0.433 353 V N 0.140 120.083 119.914 0.049 0.000 2.287 353 V HA -0.353 3.767 4.120 -0.001 0.000 0.248 353 V C 2.547 178.668 176.094 0.046 0.000 1.053 353 V CA 2.100 64.447 62.300 0.078 0.000 1.027 353 V CB -0.583 31.251 31.823 0.018 0.000 0.646 353 V HN 0.475 nan 8.190 nan 0.000 0.447 354 K N 0.483 120.882 120.400 -0.003 0.000 2.063 354 K HA -0.301 4.018 4.320 -0.001 0.000 0.208 354 K C 2.255 178.835 176.600 -0.034 0.000 1.048 354 K CA 2.289 58.566 56.287 -0.016 0.000 0.928 354 K CB -0.189 32.295 32.500 -0.027 0.000 0.713 354 K HN 0.413 nan 8.250 nan 0.000 0.442 355 K N -0.544 119.799 120.400 -0.096 0.000 2.026 355 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 355 K C 2.003 178.534 176.600 -0.115 0.000 1.048 355 K CA 1.604 57.796 56.287 -0.158 0.000 0.929 355 K CB -0.227 32.096 32.500 -0.295 0.000 0.713 355 K HN 0.142 nan 8.250 nan 0.000 0.439 356 Y N 1.157 121.457 120.300 0.001 0.000 2.274 356 Y HA -0.114 4.436 4.550 -0.001 0.000 0.290 356 Y C 2.024 177.926 175.900 0.003 0.000 1.145 356 Y CA 1.202 59.309 58.100 0.012 0.000 1.203 356 Y CB -0.128 38.348 38.460 0.027 0.000 0.984 356 Y HN 0.060 nan 8.280 nan 0.000 0.533 357 K N -0.124 120.356 120.400 0.133 0.000 2.057 357 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 357 K C 2.326 178.953 176.600 0.046 0.000 1.049 357 K CA 1.692 58.018 56.287 0.066 0.000 0.931 357 K CB -0.299 32.219 32.500 0.030 0.000 0.714 357 K HN 0.349 nan 8.250 nan 0.000 0.440 358 S N 0.562 116.280 115.700 0.029 0.000 2.423 358 S HA -0.116 4.353 4.470 -0.001 0.000 0.231 358 S C 1.885 176.500 174.600 0.024 0.000 1.014 358 S CA 1.035 59.244 58.200 0.015 0.000 0.965 358 S CB -0.198 63.000 63.200 -0.003 0.000 0.785 358 S HN 0.197 nan 8.310 nan 0.000 0.495 359 M N 0.504 120.132 119.600 0.046 0.000 2.541 359 M HA 0.260 4.740 4.480 -0.001 0.000 0.252 359 M C -0.034 176.300 176.300 0.057 0.000 1.125 359 M CA 0.267 55.597 55.300 0.049 0.000 1.091 359 M CB -0.214 32.436 32.600 0.083 0.000 1.420 359 M HN 0.102 nan 8.290 nan 0.000 0.486 360 K N 1.589 122.034 120.400 0.075 0.000 3.244 360 K HA -0.154 4.166 4.320 -0.001 0.000 0.270 360 K C -0.601 176.059 176.600 0.099 0.000 1.016 360 K CA -0.153 56.179 56.287 0.075 0.000 0.754 360 K CB -1.808 30.730 32.500 0.064 0.000 1.326 360 K HN 0.208 nan 8.250 nan 0.000 0.465 361 L N 1.773 123.074 121.223 0.131 0.000 2.578 361 L HA -0.053 4.287 4.340 -0.001 0.000 0.279 361 L C 0.498 177.461 176.870 0.156 0.000 1.227 361 L CA 1.136 56.054 54.840 0.130 0.000 0.900 361 L CB 0.357 42.464 42.059 0.079 0.000 1.144 361 L HN 0.172 nan 8.230 nan 0.000 0.496 362 E N 3.903 124.192 120.200 0.149 0.000 2.232 362 E HA 0.177 4.526 4.350 -0.001 0.000 0.265 362 E C 0.287 176.942 176.600 0.092 0.000 1.001 362 E CA -0.751 55.752 56.400 0.171 0.000 0.870 362 E CB 1.319 31.147 29.700 0.214 0.000 1.175 362 E HN 0.554 nan 8.360 nan 0.000 0.407 363 K N 1.033 121.488 120.400 0.093 0.000 2.103 363 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 363 K C 1.309 177.829 176.600 -0.135 0.000 1.048 363 K CA 1.666 57.915 56.287 -0.062 0.000 0.930 363 K CB 0.128 32.657 32.500 0.049 0.000 0.716 363 K HN 0.374 nan 8.250 nan 0.000 0.444 364 E N 0.547 120.624 120.200 -0.205 0.000 2.153 364 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 364 E C 1.659 177.959 176.600 -0.500 0.000 0.988 364 E CA 1.453 57.565 56.400 -0.480 0.000 0.811 364 E CB 0.074 29.200 29.700 -0.957 0.000 0.746 364 E HN 0.411 nan 8.360 nan 0.000 0.466 365 E N -0.457 119.546 120.200 -0.329 0.000 2.112 365 E HA -0.117 4.233 4.350 -0.001 0.000 0.190 365 E C 1.704 178.214 176.600 -0.151 0.000 0.979 365 E CA 0.532 56.814 56.400 -0.197 0.000 0.814 365 E CB -0.164 29.516 29.700 -0.033 0.000 0.762 365 E HN 0.225 nan 8.360 nan 0.000 0.460 366 F N 2.133 121.877 119.950 -0.344 0.000 2.075 366 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 366 F C 2.218 177.818 175.800 -0.334 0.000 1.113 366 F CA 1.591 59.329 58.000 -0.436 0.000 1.218 366 F CB -0.632 37.874 39.000 -0.823 0.000 0.984 366 F HN -0.085 nan 8.300 nan 0.000 0.472 367 V N -1.987 117.563 119.914 -0.607 0.000 2.515 367 V HA -0.196 3.923 4.120 -0.001 0.000 0.250 367 V C 1.996 177.922 176.094 -0.280 0.000 1.058 367 V CA 2.364 64.332 62.300 -0.552 0.000 1.064 367 V CB -1.754 29.916 31.823 -0.255 0.000 0.675 367 V HN 0.444 nan 8.190 nan 0.000 0.461 368 T N 0.973 115.386 114.554 -0.236 0.000 2.857 368 T HA 0.082 4.431 4.350 -0.001 0.000 0.266 368 T C 1.914 176.552 174.700 -0.103 0.000 1.048 368 T CA 1.814 63.831 62.100 -0.139 0.000 1.139 368 T CB -0.332 68.447 68.868 -0.148 0.000 0.874 368 T HN 0.415 nan 8.240 nan 0.000 0.455 369 L N 0.386 121.525 121.223 -0.140 0.000 2.093 369 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 369 L C 2.679 179.490 176.870 -0.097 0.000 1.085 369 L CA 1.221 56.009 54.840 -0.087 0.000 0.755 369 L CB -0.372 41.650 42.059 -0.061 0.000 0.904 369 L HN 0.211 nan 8.230 nan 0.000 0.435 370 K N 0.011 120.283 120.400 -0.214 0.000 2.026 370 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 370 K C 2.226 178.883 176.600 0.094 0.000 1.048 370 K CA 1.446 57.632 56.287 -0.170 0.000 0.929 370 K CB -0.242 31.969 32.500 -0.481 0.000 0.713 370 K HN 0.273 nan 8.250 nan 0.000 0.439 371 A N 1.421 124.339 122.820 0.163 0.000 1.902 371 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 371 A C 2.107 179.716 177.584 0.042 0.000 1.181 371 A CA 1.309 53.418 52.037 0.121 0.000 0.623 371 A CB -0.559 18.444 19.000 0.006 0.000 0.818 371 A HN 0.187 nan 8.150 nan 0.000 0.443 372 I N -0.366 120.217 120.570 0.021 0.000 2.252 372 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 372 I C 2.953 179.083 176.117 0.021 0.000 1.102 372 I CA 0.948 62.258 61.300 0.016 0.000 1.385 372 I CB -0.300 37.701 38.000 0.003 0.000 1.064 372 I HN 0.361 nan 8.210 nan 0.000 0.414 373 A N 0.661 123.494 122.820 0.021 0.000 1.940 373 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 373 A C 2.239 179.848 177.584 0.042 0.000 1.176 373 A CA 1.592 53.642 52.037 0.022 0.000 0.631 373 A CB -0.719 18.287 19.000 0.010 0.000 0.814 373 A HN 0.401 nan 8.150 nan 0.000 0.446 374 L N -0.370 120.892 121.223 0.065 0.000 2.027 374 L HA 0.015 4.354 4.340 -0.001 0.000 0.206 374 L C 2.613 179.539 176.870 0.094 0.000 1.074 374 L CA 2.303 57.193 54.840 0.084 0.000 0.745 374 L CB -0.797 41.306 42.059 0.073 0.000 0.898 374 L HN 0.295 nan 8.230 nan 0.000 0.433 375 A N -0.774 122.094 122.820 0.080 0.000 1.969 375 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 375 A C 1.927 179.550 177.584 0.066 0.000 1.169 375 A CA 1.589 53.681 52.037 0.091 0.000 0.635 375 A CB -0.763 18.281 19.000 0.075 0.000 0.810 375 A HN 0.586 nan 8.150 nan 0.000 0.445 376 N N -0.195 118.532 118.700 0.045 0.000 2.295 376 N HA -0.001 4.739 4.740 -0.001 0.000 0.221 376 N C 1.280 176.805 175.510 0.026 0.000 1.129 376 N CA 0.758 53.824 53.050 0.026 0.000 0.836 376 N CB -0.174 38.316 38.487 0.005 0.000 1.040 376 N HN 0.388 nan 8.380 nan 0.000 0.494 377 S N -0.586 115.140 115.700 0.043 0.000 2.469 377 S HA -0.114 4.356 4.470 -0.001 0.000 0.238 377 S C 0.183 174.801 174.600 0.030 0.000 0.998 377 S CA 0.551 58.776 58.200 0.040 0.000 0.957 377 S CB -0.135 63.106 63.200 0.068 0.000 0.764 377 S HN 0.318 nan 8.310 nan 0.000 0.514 378 D N 1.085 121.501 120.400 0.027 0.000 2.746 378 D HA -0.134 4.506 4.640 -0.001 0.000 0.236 378 D C -0.096 176.208 176.300 0.006 0.000 1.129 378 D CA 1.031 55.038 54.000 0.012 0.000 0.691 378 D CB -1.828 38.973 40.800 0.002 0.000 1.077 378 D HN 0.563 nan 8.370 nan 0.000 0.432 379 S N -0.846 114.870 115.700 0.026 0.000 2.568 379 S HA 0.179 4.648 4.470 -0.001 0.000 0.282 379 S C 1.604 176.166 174.600 -0.064 0.000 1.338 379 S CA -0.106 58.104 58.200 0.018 0.000 1.045 379 S CB 0.672 63.924 63.200 0.086 0.000 0.873 379 S HN 0.226 nan 8.310 nan 0.000 0.516 380 M N 3.027 122.499 119.600 -0.212 0.000 2.561 380 M HA 0.090 4.570 4.480 -0.001 0.000 0.238 380 M C 0.067 176.128 176.300 -0.400 0.000 1.131 380 M CA 0.613 55.721 55.300 -0.320 0.000 1.046 380 M CB -0.127 32.233 32.600 -0.400 0.000 1.532 380 M HN 0.712 nan 8.290 nan 0.000 0.497 381 H N -0.308 118.779 119.070 0.028 0.000 2.472 381 H HA 0.295 4.850 4.556 -0.001 0.000 0.287 381 H C -0.359 174.980 175.328 0.018 0.000 1.112 381 H CA -0.554 55.508 56.048 0.023 0.000 1.021 381 H CB 0.398 30.176 29.762 0.027 0.000 1.635 381 H HN 0.076 nan 8.280 nan 0.000 0.559 382 I N 1.520 122.131 120.570 0.068 0.000 2.496 382 I HA -0.009 4.161 4.170 -0.001 0.000 0.285 382 I C 1.120 177.258 176.117 0.035 0.000 1.080 382 I CA 0.487 61.816 61.300 0.048 0.000 1.404 382 I CB 1.219 39.235 38.000 0.026 0.000 1.403 382 I HN 0.504 nan 8.210 nan 0.000 0.539 383 E N 2.800 123.015 120.200 0.025 0.000 2.057 383 E HA -0.066 4.284 4.350 -0.001 0.000 0.190 383 E C 0.035 176.637 176.600 0.004 0.000 0.969 383 E CA 0.579 56.988 56.400 0.014 0.000 0.812 383 E CB 0.319 30.022 29.700 0.006 0.000 0.777 383 E HN 0.492 nan 8.360 nan 0.000 0.455 384 D N 0.958 121.355 120.400 -0.004 0.000 2.518 384 D HA 0.081 4.721 4.640 -0.001 0.000 0.230 384 D C 0.846 177.144 176.300 -0.004 0.000 1.138 384 D CA -0.110 53.885 54.000 -0.009 0.000 0.964 384 D CB 1.123 41.911 40.800 -0.020 0.000 1.011 384 D HN -0.152 nan 8.370 nan 0.000 0.517 385 V N 3.013 122.928 119.914 0.001 0.000 2.332 385 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 385 V C 2.724 178.821 176.094 0.005 0.000 1.055 385 V CA 2.637 64.940 62.300 0.004 0.000 1.038 385 V CB -0.825 31.001 31.823 0.004 0.000 0.651 385 V HN 0.646 nan 8.190 nan 0.000 0.450 386 E N -0.001 120.200 120.200 0.002 0.000 2.150 386 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 386 E C 2.196 178.797 176.600 0.001 0.000 0.985 386 E CA 1.583 57.985 56.400 0.003 0.000 0.814 386 E CB -0.724 28.976 29.700 0.001 0.000 0.752 386 E HN 0.722 nan 8.360 nan 0.000 0.466 387 A N 0.255 123.072 122.820 -0.005 0.000 1.898 387 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 387 A C 2.691 180.273 177.584 -0.004 0.000 1.181 387 A CA 1.582 53.613 52.037 -0.011 0.000 0.620 387 A CB -0.361 18.624 19.000 -0.025 0.000 0.819 387 A HN 0.428 nan 8.150 nan 0.000 0.442 388 V N -0.105 119.810 119.914 0.001 0.000 2.427 388 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 388 V C 2.723 178.832 176.094 0.025 0.000 1.051 388 V CA 2.254 64.564 62.300 0.016 0.000 1.048 388 V CB -0.646 31.189 31.823 0.021 0.000 0.666 388 V HN 0.710 nan 8.190 nan 0.000 0.456 389 Q N 1.317 121.129 119.800 0.020 0.000 2.124 389 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 389 Q C 2.173 178.191 176.000 0.030 0.000 0.977 389 Q CA 2.706 58.524 55.803 0.026 0.000 0.850 389 Q CB -0.497 28.253 28.738 0.020 0.000 0.901 389 Q HN 0.616 nan 8.270 nan 0.000 0.429 390 K N 0.234 120.646 120.400 0.021 0.000 2.097 390 K HA -0.051 4.268 4.320 -0.001 0.000 0.205 390 K C 1.890 178.505 176.600 0.025 0.000 1.050 390 K CA 1.314 57.613 56.287 0.019 0.000 0.938 390 K CB -1.128 31.377 32.500 0.008 0.000 0.718 390 K HN 0.350 nan 8.250 nan 0.000 0.442 391 L N 1.155 122.395 121.223 0.028 0.000 2.093 391 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 391 L C 2.499 179.398 176.870 0.048 0.000 1.085 391 L CA 1.967 56.830 54.840 0.038 0.000 0.755 391 L CB -0.407 41.685 42.059 0.055 0.000 0.904 391 L HN 0.543 nan 8.230 nan 0.000 0.435 392 Q N -0.638 119.193 119.800 0.052 0.000 2.084 392 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 392 Q C 1.786 177.843 176.000 0.096 0.000 0.978 392 Q CA 1.748 57.589 55.803 0.062 0.000 0.844 392 Q CB -0.162 28.607 28.738 0.051 0.000 0.898 392 Q HN 0.556 nan 8.270 nan 0.000 0.426 393 D N -0.119 120.332 120.400 0.085 0.000 2.144 393 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 393 D C 1.972 178.308 176.300 0.061 0.000 0.978 393 D CA 0.815 54.871 54.000 0.094 0.000 0.833 393 D CB -0.094 40.737 40.800 0.053 0.000 0.961 393 D HN 0.046 nan 8.370 nan 0.000 0.470 394 V N 1.081 121.019 119.914 0.039 0.000 2.343 394 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 394 V C 2.595 178.706 176.094 0.027 0.000 1.051 394 V CA 1.127 63.438 62.300 0.017 0.000 1.036 394 V CB -0.374 31.453 31.823 0.006 0.000 0.654 394 V HN 0.186 nan 8.190 nan 0.000 0.451 395 L N -0.772 120.479 121.223 0.047 0.000 2.109 395 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 395 L C 2.521 179.454 176.870 0.106 0.000 1.086 395 L CA 1.930 56.799 54.840 0.049 0.000 0.760 395 L CB -0.841 41.239 42.059 0.036 0.000 0.910 395 L HN 0.486 nan 8.230 nan 0.000 0.437 396 H N 0.028 119.102 119.070 0.007 0.000 2.353 396 H HA -0.241 4.315 4.556 -0.001 0.000 0.300 396 H C 2.249 177.589 175.328 0.021 0.000 1.090 396 H CA 1.599 57.657 56.048 0.015 0.000 1.327 396 H CB 0.433 30.205 29.762 0.016 0.000 1.383 396 H HN 0.218 nan 8.280 nan 0.000 0.508 397 E N 0.880 121.068 120.200 -0.019 0.000 2.110 397 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 397 E C 2.257 178.854 176.600 -0.004 0.000 0.988 397 E CA 1.307 57.652 56.400 -0.092 0.000 0.804 397 E CB -0.414 29.242 29.700 -0.072 0.000 0.745 397 E HN 0.545 nan 8.360 nan 0.000 0.458 398 A N 0.380 123.216 122.820 0.026 0.000 1.908 398 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 398 A C 2.210 179.841 177.584 0.078 0.000 1.181 398 A CA 1.603 53.662 52.037 0.037 0.000 0.627 398 A CB -0.788 18.217 19.000 0.008 0.000 0.818 398 A HN 0.391 nan 8.150 nan 0.000 0.445 399 L N -0.574 120.706 121.223 0.095 0.000 2.027 399 L HA -0.158 4.181 4.340 -0.001 0.000 0.206 399 L C 2.478 179.453 176.870 0.175 0.000 1.074 399 L CA 2.103 57.025 54.840 0.136 0.000 0.745 399 L CB -0.653 41.490 42.059 0.139 0.000 0.898 399 L HN 0.378 nan 8.230 nan 0.000 0.433 400 Q N -0.340 119.539 119.800 0.131 0.000 2.061 400 Q HA -0.291 4.048 4.340 -0.001 0.000 0.204 400 Q C 2.016 178.060 176.000 0.073 0.000 0.984 400 Q CA 2.237 58.091 55.803 0.085 0.000 0.846 400 Q CB -0.575 28.150 28.738 -0.023 0.000 0.902 400 Q HN 0.688 nan 8.270 nan 0.000 0.421 401 D N -0.416 120.023 120.400 0.064 0.000 2.117 401 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 401 D C 1.843 178.199 176.300 0.093 0.000 0.987 401 D CA 0.874 54.911 54.000 0.061 0.000 0.829 401 D CB -0.192 40.642 40.800 0.056 0.000 0.961 401 D HN 0.257 nan 8.370 nan 0.000 0.460 402 Y N 1.132 121.448 120.300 0.027 0.000 2.181 402 Y HA -0.145 4.405 4.550 -0.001 0.000 0.288 402 Y C 1.962 177.904 175.900 0.071 0.000 1.146 402 Y CA 1.646 59.761 58.100 0.025 0.000 1.164 402 Y CB -0.047 38.390 38.460 -0.039 0.000 0.982 402 Y HN -0.035 nan 8.280 nan 0.000 0.515 403 E N 0.178 120.426 120.200 0.080 0.000 2.152 403 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 403 E C 2.391 178.993 176.600 0.003 0.000 0.983 403 E CA 0.980 57.418 56.400 0.065 0.000 0.818 403 E CB -0.582 29.209 29.700 0.152 0.000 0.758 403 E HN 0.583 nan 8.360 nan 0.000 0.467 404 A N 1.007 123.826 122.820 -0.001 0.000 1.898 404 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 404 A C 2.419 179.976 177.584 -0.045 0.000 1.181 404 A CA 1.782 53.815 52.037 -0.007 0.000 0.620 404 A CB -0.768 18.233 19.000 0.003 0.000 0.819 404 A HN 0.324 nan 8.150 nan 0.000 0.442 405 G N -1.971 106.779 108.800 -0.083 0.000 2.492 405 G HA2 0.029 3.988 3.960 -0.001 0.000 0.214 405 G HA3 0.029 3.988 3.960 -0.001 0.000 0.214 405 G C 1.560 176.356 174.900 -0.173 0.000 1.147 405 G CA 0.974 46.017 45.100 -0.095 0.000 0.809 405 G HN 0.454 nan 8.290 nan 0.000 0.533 406 Q N -0.343 119.255 119.800 -0.336 0.000 2.376 406 Q HA 0.139 4.479 4.340 -0.001 0.000 0.206 406 Q C 0.398 176.026 176.000 -0.619 0.000 0.921 406 Q CA 0.530 56.022 55.803 -0.518 0.000 0.911 406 Q CB 0.309 28.475 28.738 -0.953 0.000 1.032 406 Q HN 0.518 nan 8.270 nan 0.000 0.510 407 H N -0.852 118.131 119.070 -0.145 0.000 2.716 407 H HA 0.196 4.752 4.556 -0.001 0.000 0.230 407 H C 0.238 175.545 175.328 -0.035 0.000 1.401 407 H CA -0.122 55.890 56.048 -0.060 0.000 1.168 407 H CB 0.171 29.915 29.762 -0.030 0.000 1.935 407 H HN 0.218 nan 8.280 nan 0.000 0.538 408 M N 1.206 120.819 119.600 0.022 0.000 2.358 408 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 408 M C 2.177 178.499 176.300 0.036 0.000 1.064 408 M CA 1.467 56.779 55.300 0.020 0.000 1.093 408 M CB 0.209 32.806 32.600 -0.006 0.000 1.401 408 M HN 0.285 nan 8.290 nan 0.000 0.440 409 E N -0.293 119.938 120.200 0.051 0.000 2.338 409 E HA -0.173 4.176 4.350 -0.001 0.000 0.197 409 E C -0.298 176.333 176.600 0.052 0.000 1.007 409 E CA 0.966 57.396 56.400 0.049 0.000 0.849 409 E CB -0.332 29.402 29.700 0.057 0.000 0.774 409 E HN 0.394 nan 8.360 nan 0.000 0.506 410 D N 1.164 121.603 120.400 0.066 0.000 2.375 410 D HA 0.164 4.804 4.640 -0.001 0.000 0.259 410 D C -1.890 174.437 176.300 0.046 0.000 1.235 410 D CA -2.380 51.649 54.000 0.047 0.000 0.924 410 D CB 1.546 42.367 40.800 0.036 0.000 1.143 410 D HN -0.175 nan 8.370 nan 0.000 0.529 411 P HA -0.091 nan 4.420 nan 0.000 0.226 411 P C 0.563 177.885 177.300 0.036 0.000 1.146 411 P CA 0.503 63.623 63.100 0.034 0.000 0.773 411 P CB 0.395 32.111 31.700 0.026 0.000 0.772 412 R N -0.896 119.624 120.500 0.033 0.000 2.546 412 R HA 0.237 4.576 4.340 -0.001 0.000 0.320 412 R C 2.189 178.509 176.300 0.033 0.000 1.021 412 R CA -0.313 55.807 56.100 0.034 0.000 1.088 412 R CB -0.022 30.293 30.300 0.025 0.000 1.278 412 R HN 0.039 nan 8.270 nan 0.000 0.557 413 R N 1.148 121.667 120.500 0.033 0.000 2.096 413 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 413 R C 1.917 178.244 176.300 0.046 0.000 1.127 413 R CA 1.701 57.811 56.100 0.017 0.000 0.968 413 R CB -0.064 30.222 30.300 -0.025 0.000 0.861 413 R HN 0.216 nan 8.270 nan 0.000 0.440 414 A N 0.154 123.020 122.820 0.075 0.000 1.902 414 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 414 A C 2.331 179.965 177.584 0.083 0.000 1.181 414 A CA 1.728 53.827 52.037 0.103 0.000 0.623 414 A CB -1.223 17.857 19.000 0.134 0.000 0.818 414 A HN 0.574 nan 8.150 nan 0.000 0.443 415 G N -0.291 108.551 108.800 0.070 0.000 2.418 415 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 415 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 415 G C 1.647 176.564 174.900 0.029 0.000 1.158 415 G CA 1.082 46.211 45.100 0.048 0.000 0.771 415 G HN 0.597 nan 8.290 nan 0.000 0.545 416 K N -0.412 120.005 120.400 0.028 0.000 2.147 416 K HA 0.045 4.365 4.320 -0.001 0.000 0.205 416 K C 2.592 179.210 176.600 0.030 0.000 1.049 416 K CA 0.872 57.169 56.287 0.017 0.000 0.936 416 K CB -0.165 32.341 32.500 0.011 0.000 0.722 416 K HN 0.191 nan 8.250 nan 0.000 0.446 417 M N 0.712 120.347 119.600 0.059 0.000 2.099 417 M HA -0.108 4.371 4.480 -0.001 0.000 0.262 417 M C 2.206 178.551 176.300 0.075 0.000 1.067 417 M CA 1.554 56.915 55.300 0.102 0.000 1.124 417 M CB -0.799 31.866 32.600 0.108 0.000 1.353 417 M HN 0.150 nan 8.290 nan 0.000 0.410 418 L N -0.748 120.495 121.223 0.034 0.000 2.083 418 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 418 L C 2.391 179.258 176.870 -0.005 0.000 1.083 418 L CA 1.004 55.842 54.840 -0.003 0.000 0.752 418 L CB -0.551 41.478 42.059 -0.050 0.000 0.899 418 L HN 0.301 nan 8.230 nan 0.000 0.433 419 M N -0.573 119.024 119.600 -0.004 0.000 2.632 419 M HA -0.098 4.381 4.480 -0.001 0.000 0.256 419 M C 1.955 178.236 176.300 -0.032 0.000 1.080 419 M CA 1.425 56.715 55.300 -0.018 0.000 1.084 419 M CB -0.325 32.263 32.600 -0.019 0.000 1.439 419 M HN 0.381 nan 8.290 nan 0.000 0.509 420 T N -2.670 111.870 114.554 -0.024 0.000 3.065 420 T HA 0.131 4.481 4.350 -0.001 0.000 0.252 420 T C 1.551 176.244 174.700 -0.013 0.000 1.099 420 T CA 0.104 62.163 62.100 -0.069 0.000 1.063 420 T CB -0.243 68.538 68.868 -0.145 0.000 0.948 420 T HN 0.335 nan 8.240 nan 0.000 0.506 421 L N 0.843 122.076 121.223 0.017 0.000 2.131 421 L HA 0.047 4.387 4.340 -0.001 0.000 0.210 421 L C -0.445 176.425 176.870 -0.000 0.000 1.092 421 L CA 1.135 55.988 54.840 0.022 0.000 0.759 421 L CB -1.512 40.554 42.059 0.011 0.000 0.903 421 L HN 0.237 nan 8.230 nan 0.000 0.435 422 P HA -0.192 nan 4.420 nan 0.000 0.216 422 P C 1.769 179.057 177.300 -0.021 0.000 1.153 422 P CA 1.047 64.136 63.100 -0.018 0.000 0.848 422 P CB 0.072 31.758 31.700 -0.022 0.000 0.787 423 L N -0.892 120.313 121.223 -0.031 0.000 2.141 423 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 423 L C 2.031 178.891 176.870 -0.018 0.000 1.094 423 L CA 1.595 56.414 54.840 -0.035 0.000 0.763 423 L CB -1.535 40.486 42.059 -0.063 0.000 0.908 423 L HN -0.118 nan 8.230 nan 0.000 0.437 424 L N -0.351 120.872 121.223 0.000 0.000 2.056 424 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 424 L C 2.710 179.575 176.870 -0.007 0.000 1.078 424 L CA 1.908 56.760 54.840 0.021 0.000 0.749 424 L CB -0.739 41.355 42.059 0.059 0.000 0.901 424 L HN 0.310 nan 8.230 nan 0.000 0.433 425 R N -0.447 120.045 120.500 -0.013 0.000 2.081 425 R HA -0.195 4.145 4.340 -0.001 0.000 0.235 425 R C 2.416 178.700 176.300 -0.028 0.000 1.131 425 R CA 2.043 58.127 56.100 -0.026 0.000 0.960 425 R CB -0.654 29.635 30.300 -0.019 0.000 0.856 425 R HN 0.649 nan 8.270 nan 0.000 0.436 426 Q N -0.760 119.028 119.800 -0.020 0.000 2.050 426 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 426 Q C 1.458 177.448 176.000 -0.017 0.000 0.980 426 Q CA 2.374 58.167 55.803 -0.017 0.000 0.840 426 Q CB -0.089 28.640 28.738 -0.016 0.000 0.898 426 Q HN 0.444 nan 8.270 nan 0.000 0.424 427 T N 0.208 114.752 114.554 -0.018 0.000 2.788 427 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 427 T C 2.038 176.722 174.700 -0.026 0.000 1.044 427 T CA 1.304 63.395 62.100 -0.015 0.000 1.139 427 T CB -0.179 68.684 68.868 -0.007 0.000 0.867 427 T HN 0.214 nan 8.240 nan 0.000 0.454 428 S N 1.151 116.821 115.700 -0.050 0.000 2.368 428 S HA -0.105 4.365 4.470 -0.001 0.000 0.224 428 S C 2.419 176.956 174.600 -0.104 0.000 1.029 428 S CA 1.333 59.470 58.200 -0.104 0.000 0.988 428 S CB -0.645 62.467 63.200 -0.146 0.000 0.838 428 S HN 0.522 nan 8.310 nan 0.000 0.462 429 T N 1.745 116.262 114.554 -0.063 0.000 2.746 429 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 429 T C 1.847 176.555 174.700 0.014 0.000 1.039 429 T CA 1.521 63.606 62.100 -0.026 0.000 1.142 429 T CB -0.218 68.646 68.868 -0.006 0.000 0.866 429 T HN 0.342 nan 8.240 nan 0.000 0.444 430 K N 1.031 121.438 120.400 0.012 0.000 2.103 430 K HA -0.020 4.300 4.320 -0.001 0.000 0.207 430 K C 2.324 178.963 176.600 0.066 0.000 1.048 430 K CA 1.264 57.572 56.287 0.035 0.000 0.930 430 K CB -0.345 32.162 32.500 0.011 0.000 0.716 430 K HN 0.283 nan 8.250 nan 0.000 0.444 431 A N 0.055 122.896 122.820 0.036 0.000 1.873 431 A HA -0.082 4.238 4.320 -0.001 0.000 0.215 431 A C 2.236 179.877 177.584 0.094 0.000 1.186 431 A CA 1.556 53.633 52.037 0.066 0.000 0.616 431 A CB -0.646 18.356 19.000 0.004 0.000 0.823 431 A HN 0.136 nan 8.150 nan 0.000 0.442 432 V N 0.312 120.240 119.914 0.023 0.000 2.332 432 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 432 V C 2.646 178.875 176.094 0.225 0.000 1.055 432 V CA 2.304 64.656 62.300 0.087 0.000 1.038 432 V CB -0.994 30.868 31.823 0.066 0.000 0.651 432 V HN 0.645 nan 8.190 nan 0.000 0.450 433 Q N -0.787 119.137 119.800 0.208 0.000 2.124 433 Q HA -0.254 4.086 4.340 -0.001 0.000 0.202 433 Q C 2.257 178.387 176.000 0.216 0.000 0.977 433 Q CA 1.948 57.889 55.803 0.230 0.000 0.850 433 Q CB -0.306 28.529 28.738 0.162 0.000 0.901 433 Q HN 0.782 nan 8.270 nan 0.000 0.429 434 H N 0.063 119.194 119.070 0.102 0.000 2.389 434 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 434 H C 1.598 176.969 175.328 0.071 0.000 1.081 434 H CA 1.298 57.392 56.048 0.076 0.000 1.345 434 H CB -0.198 29.603 29.762 0.064 0.000 1.393 434 H HN 0.235 nan 8.280 nan 0.000 0.520 435 F N -0.015 119.860 119.950 -0.125 0.000 2.102 435 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 435 F C 1.416 177.040 175.800 -0.293 0.000 1.105 435 F CA 1.370 59.205 58.000 -0.275 0.000 1.239 435 F CB -0.698 38.102 39.000 -0.333 0.000 0.991 435 F HN 0.164 nan 8.300 nan 0.000 0.474 436 Y N 0.353 120.600 120.300 -0.087 0.000 2.439 436 Y HA -0.056 4.493 4.550 -0.001 0.000 0.292 436 Y C 2.224 178.015 175.900 -0.181 0.000 1.130 436 Y CA 1.267 59.259 58.100 -0.180 0.000 1.254 436 Y CB -1.305 37.166 38.460 0.018 0.000 1.000 436 Y HN 0.223 nan 8.280 nan 0.000 0.554 437 N N -0.271 118.406 118.700 -0.037 0.000 2.270 437 N HA -0.093 4.647 4.740 -0.001 0.000 0.181 437 N C 1.612 177.028 175.510 -0.156 0.000 1.016 437 N CA 0.727 53.743 53.050 -0.058 0.000 0.870 437 N CB -0.071 38.403 38.487 -0.021 0.000 0.979 437 N HN 0.255 nan 8.380 nan 0.000 0.431 438 I N 1.524 121.913 120.570 -0.303 0.000 2.163 438 I HA -0.222 3.948 4.170 -0.001 0.000 0.240 438 I C 1.844 177.806 176.117 -0.258 0.000 1.081 438 I CA 1.179 62.292 61.300 -0.311 0.000 1.353 438 I CB -0.096 37.662 38.000 -0.402 0.000 1.054 438 I HN 0.049 nan 8.210 nan 0.000 0.407 439 K N 0.273 120.459 120.400 -0.356 0.000 2.362 439 K HA -0.145 4.174 4.320 -0.001 0.000 0.200 439 K C 1.899 178.425 176.600 -0.123 0.000 1.046 439 K CA 0.833 56.966 56.287 -0.257 0.000 0.952 439 K CB -0.021 32.289 32.500 -0.317 0.000 0.753 439 K HN 0.165 nan 8.250 nan 0.000 0.466 440 L N 1.647 122.811 121.223 -0.098 0.000 2.034 440 L HA -0.103 4.237 4.340 -0.001 0.000 0.203 440 L C 1.811 178.654 176.870 -0.046 0.000 1.074 440 L CA 2.060 56.870 54.840 -0.050 0.000 0.748 440 L CB -0.606 41.435 42.059 -0.029 0.000 0.905 440 L HN 0.164 nan 8.230 nan 0.000 0.439 441 E N -0.231 119.938 120.200 -0.053 0.000 2.545 441 E HA 0.506 4.855 4.350 -0.001 0.000 0.271 441 E C 0.490 177.067 176.600 -0.037 0.000 1.508 441 E CA 0.348 56.727 56.400 -0.036 0.000 1.774 441 E CB -1.141 28.541 29.700 -0.030 0.000 1.460 441 E HN 0.594 nan 8.360 nan 0.000 0.449 445 P HA 0.502 nan 4.420 nan 0.000 0.260 445 P C -0.048 177.278 177.300 0.043 0.000 1.185 445 P CA 1.237 64.350 63.100 0.022 0.000 0.763 445 P CB 0.283 31.999 31.700 0.027 0.000 0.776 446 M N 3.083 122.710 119.600 0.044 0.000 2.628 446 M HA 0.045 4.524 4.480 -0.001 0.000 0.326 446 M C 0.128 176.491 176.300 0.106 0.000 1.613 446 M CA 0.192 55.546 55.300 0.089 0.000 1.387 446 M CB -1.748 30.888 32.600 0.060 0.000 1.761 446 M HN 0.472 nan 8.290 nan 0.000 0.459 447 H N 3.082 122.219 119.070 0.111 0.000 2.899 447 H HA 0.190 4.746 4.556 -0.001 0.000 0.303 447 H C 1.398 176.812 175.328 0.142 0.000 1.042 447 H CA 0.113 56.223 56.048 0.103 0.000 1.479 447 H CB 1.053 30.848 29.762 0.055 0.000 1.493 447 H HN 0.825 nan 8.280 nan 0.000 0.534 448 K N 4.181 124.728 120.400 0.245 0.000 1.978 448 K HA -0.195 4.125 4.320 -0.001 0.000 0.214 448 K C 2.306 179.046 176.600 0.233 0.000 1.049 448 K CA 1.695 58.095 56.287 0.189 0.000 0.939 448 K CB -0.930 31.631 32.500 0.101 0.000 0.721 448 K HN 0.439 nan 8.250 nan 0.000 0.441 449 L N 1.369 122.779 121.223 0.312 0.000 2.353 449 L HA 0.009 4.349 4.340 -0.001 0.000 0.220 449 L C 2.376 179.363 176.870 0.195 0.000 1.133 449 L CA 1.508 56.462 54.840 0.190 0.000 0.798 449 L CB -1.755 40.388 42.059 0.139 0.000 0.922 449 L HN 0.310 nan 8.230 nan 0.000 0.445 450 F N -0.649 119.314 119.950 0.022 0.000 2.026 450 F HA -0.254 4.272 4.527 -0.001 0.000 0.296 450 F C 2.254 178.051 175.800 -0.005 0.000 1.133 450 F CA 1.604 59.587 58.000 -0.029 0.000 1.188 450 F CB 0.146 39.148 39.000 0.004 0.000 0.968 450 F HN 0.273 nan 8.300 nan 0.000 0.476 451 L N 1.727 122.934 121.223 -0.026 0.000 2.131 451 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 451 L C 2.582 179.409 176.870 -0.071 0.000 1.092 451 L CA 2.422 57.164 54.840 -0.164 0.000 0.759 451 L CB -1.538 40.461 42.059 -0.099 0.000 0.903 451 L HN 0.345 nan 8.230 nan 0.000 0.435 452 E N -0.815 119.388 120.200 0.006 0.000 2.077 452 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 452 E C 2.032 178.639 176.600 0.011 0.000 0.989 452 E CA 1.891 58.298 56.400 0.013 0.000 0.800 452 E CB -0.802 28.920 29.700 0.037 0.000 0.746 452 E HN 0.663 nan 8.360 nan 0.000 0.452 453 M N -0.453 119.169 119.600 0.037 0.000 2.229 453 M HA 0.062 4.542 4.480 -0.001 0.000 0.264 453 M C 2.451 178.756 176.300 0.010 0.000 1.063 453 M CA 1.126 56.452 55.300 0.043 0.000 1.114 453 M CB -0.063 32.599 32.600 0.103 0.000 1.387 453 M HN 0.251 nan 8.290 nan 0.000 0.420 454 L N -0.719 120.477 121.223 -0.045 0.000 2.162 454 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 454 L C 2.201 179.033 176.870 -0.063 0.000 1.086 454 L CA 0.905 55.696 54.840 -0.082 0.000 0.778 454 L CB -0.318 41.620 42.059 -0.203 0.000 0.928 454 L HN 0.269 nan 8.230 nan 0.000 0.446 455 E N 0.579 120.744 120.200 -0.058 0.000 2.072 455 E HA -0.033 4.316 4.350 -0.001 0.000 0.190 455 E C 1.323 177.909 176.600 -0.023 0.000 0.982 455 E CA 0.459 56.834 56.400 -0.041 0.000 0.803 455 E CB -0.077 29.601 29.700 -0.036 0.000 0.755 455 E HN 0.439 nan 8.360 nan 0.000 0.453 456 A N 0.000 122.811 122.820 -0.015 0.000 2.254 456 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 456 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 456 A CB 0.000 19.001 19.000 0.001 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486