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 3d24_1_A DATA FIRST_RESID 194 DATA SEQUENCE VNALVSHLLV VEPEKLYAMX XXXXXXXXXP AVATLCDLFD REIVVTISWA DATA SEQUENCE KSIPGFSSLS LSDQMSVLQS VWMEVLVLGV AQRSLPLQDE LAFAEDLVLD DATA SEQUENCE EEGARAAGLG ELGAALLQLV RRLQALRLER EEYVLLKALA LANSDSVHIE DATA SEQUENCE DAEAVEQLRE ALHEALLEYE AGXXXXXXXX ERRRAGRLLL TLPLLRQTAG DATA SEQUENCE KVLAHFYGVK LEGKVPMHKL FLEMLEA 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 194 V HA 0.000 nan 4.120 nan 0.000 0.244 194 V C 0.000 176.141 176.094 0.079 0.000 1.182 194 V CA 0.000 62.349 62.300 0.082 0.000 1.235 194 V CB 0.000 31.867 31.823 0.073 0.000 1.184 195 N N 1.769 120.531 118.700 0.104 0.000 2.499 195 N HA 0.479 5.218 4.740 -0.000 0.000 0.281 195 N C 0.952 176.503 175.510 0.068 0.000 1.098 195 N CA 0.456 53.557 53.050 0.085 0.000 0.979 195 N CB 2.291 40.843 38.487 0.109 0.000 1.121 195 N HN 0.897 nan 8.380 nan 0.000 0.466 196 A N 3.953 126.803 122.820 0.051 0.000 1.858 196 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 196 A C 1.929 179.549 177.584 0.060 0.000 1.190 196 A CA 1.057 53.122 52.037 0.045 0.000 0.617 196 A CB -0.689 18.325 19.000 0.022 0.000 0.827 196 A HN 0.659 nan 8.150 nan 0.000 0.443 197 L N 0.065 121.318 121.223 0.050 0.000 2.079 197 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 197 L C 2.399 179.323 176.870 0.090 0.000 1.081 197 L CA 1.784 56.663 54.840 0.065 0.000 0.752 197 L CB -0.551 41.533 42.059 0.041 0.000 0.896 197 L HN 0.170 nan 8.230 nan 0.000 0.433 198 V N -1.181 118.770 119.914 0.060 0.000 2.343 198 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 198 V C 2.543 178.662 176.094 0.040 0.000 1.051 198 V CA 1.869 64.184 62.300 0.025 0.000 1.036 198 V CB -0.721 31.100 31.823 -0.004 0.000 0.654 198 V HN 0.489 nan 8.190 nan 0.000 0.451 199 S N -1.133 114.607 115.700 0.066 0.000 2.382 199 S HA -0.248 4.222 4.470 -0.000 0.000 0.228 199 S C 1.948 176.598 174.600 0.082 0.000 1.027 199 S CA 1.819 60.058 58.200 0.066 0.000 0.991 199 S CB -0.435 62.808 63.200 0.071 0.000 0.823 199 S HN 0.803 nan 8.310 nan 0.000 0.469 200 H N 1.586 120.666 119.070 0.017 0.000 2.321 200 H HA 0.079 4.635 4.556 -0.000 0.000 0.300 200 H C 1.860 177.205 175.328 0.027 0.000 1.087 200 H CA 1.501 57.558 56.048 0.016 0.000 1.319 200 H CB -0.410 29.354 29.762 0.003 0.000 1.379 200 H HN 0.247 nan 8.280 nan 0.000 0.501 201 L N -0.256 120.991 121.223 0.040 0.000 2.083 201 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 201 L C 2.467 179.347 176.870 0.017 0.000 1.083 201 L CA 0.998 55.852 54.840 0.023 0.000 0.752 201 L CB -0.402 41.701 42.059 0.073 0.000 0.899 201 L HN 0.338 nan 8.230 nan 0.000 0.433 202 L N -1.153 120.074 121.223 0.007 0.000 2.093 202 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 202 L C 2.479 179.348 176.870 -0.003 0.000 1.085 202 L CA 0.737 55.584 54.840 0.013 0.000 0.755 202 L CB -0.406 41.661 42.059 0.013 0.000 0.904 202 L HN 0.059 nan 8.230 nan 0.000 0.435 203 V N -0.170 119.718 119.914 -0.044 0.000 2.307 203 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 203 V C 2.235 178.290 176.094 -0.066 0.000 1.045 203 V CA 1.724 63.990 62.300 -0.057 0.000 1.024 203 V CB -0.232 31.543 31.823 -0.079 0.000 0.651 203 V HN 0.464 nan 8.190 nan 0.000 0.449 204 V N -0.886 118.950 119.914 -0.131 0.000 3.573 204 V HA 0.143 4.263 4.120 -0.000 0.000 0.270 204 V C 0.886 177.062 176.094 0.136 0.000 1.221 204 V CA 0.306 62.581 62.300 -0.042 0.000 1.163 204 V CB -0.688 31.042 31.823 -0.156 0.000 0.847 204 V HN 0.488 nan 8.190 nan 0.000 0.468 205 E N 2.562 122.822 120.200 0.100 0.000 2.351 205 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 205 E C -2.197 174.434 176.600 0.051 0.000 1.031 205 E CA -1.910 54.544 56.400 0.090 0.000 0.911 205 E CB 0.229 29.965 29.700 0.059 0.000 0.986 205 E HN 0.408 nan 8.360 nan 0.000 0.446 206 P HA -0.064 nan 4.420 nan 0.000 0.269 206 P C -0.609 176.701 177.300 0.018 0.000 1.205 206 P CA 0.246 63.357 63.100 0.017 0.000 0.780 206 P CB 0.447 32.130 31.700 -0.029 0.000 0.858 207 E N 1.142 121.362 120.200 0.033 0.000 2.345 207 E HA 0.149 4.499 4.350 -0.000 0.000 0.259 207 E C 0.070 176.704 176.600 0.057 0.000 1.117 207 E CA -0.467 55.961 56.400 0.047 0.000 0.913 207 E CB 0.391 30.126 29.700 0.059 0.000 1.057 207 E HN 0.315 nan 8.360 nan 0.000 0.432 208 K N 0.672 121.119 120.400 0.079 0.000 2.518 208 K HA -0.028 4.292 4.320 -0.000 0.000 0.276 208 K C 0.126 176.788 176.600 0.103 0.000 0.974 208 K CA -0.032 56.286 56.287 0.053 0.000 0.986 208 K CB 0.184 32.729 32.500 0.075 0.000 0.901 208 K HN 0.186 nan 8.250 nan 0.000 0.497 209 L N 3.268 124.460 121.223 -0.052 0.000 2.325 209 L HA 0.356 4.696 4.340 -0.000 0.000 0.279 209 L C -1.391 175.371 176.870 -0.179 0.000 1.054 209 L CA -0.180 54.660 54.840 0.000 0.000 0.804 209 L CB 0.590 42.639 42.059 -0.016 0.000 1.200 209 L HN 0.384 nan 8.230 nan 0.000 0.436 210 Y N 2.922 123.224 120.300 0.004 0.000 2.477 210 Y HA 0.693 5.243 4.550 -0.000 0.000 0.347 210 Y C 0.430 176.330 175.900 0.001 0.000 0.981 210 Y CA -0.737 57.365 58.100 0.004 0.000 1.033 210 Y CB 1.701 40.160 38.460 -0.001 0.000 1.245 210 Y HN 0.801 nan 8.280 nan 0.000 0.455 211 A N 4.909 127.798 122.820 0.115 0.000 2.561 211 A HA 0.375 4.695 4.320 -0.000 0.000 0.234 211 A C 0.237 177.855 177.584 0.056 0.000 1.055 211 A CA -0.074 51.997 52.037 0.057 0.000 0.756 211 A CB -0.218 18.804 19.000 0.037 0.000 0.986 211 A HN 0.804 nan 8.150 nan 0.000 0.505 224 A N -0.539 122.257 122.820 -0.040 0.000 2.121 224 A HA 0.256 4.576 4.320 -0.000 0.000 0.215 224 A C 1.613 179.148 177.584 -0.082 0.000 1.861 224 A CA 1.056 53.054 52.037 -0.065 0.000 0.850 224 A CB -1.041 17.926 19.000 -0.055 0.000 1.346 224 A HN 0.236 nan 8.150 nan 0.000 0.597 225 V N 1.145 121.034 119.914 -0.042 0.000 2.380 225 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 225 V C 3.014 179.109 176.094 0.003 0.000 1.063 225 V CA 2.216 64.522 62.300 0.009 0.000 1.055 225 V CB -1.407 30.439 31.823 0.040 0.000 0.657 225 V HN 0.611 nan 8.190 nan 0.000 0.455 226 A N -0.092 122.718 122.820 -0.016 0.000 1.883 226 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 226 A C 2.417 179.953 177.584 -0.079 0.000 1.186 226 A CA 2.667 54.691 52.037 -0.020 0.000 0.624 226 A CB -1.068 17.925 19.000 -0.012 0.000 0.822 226 A HN 0.511 nan 8.150 nan 0.000 0.444 227 T N 0.471 114.959 114.554 -0.110 0.000 2.788 227 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 227 T C 1.798 176.328 174.700 -0.282 0.000 1.044 227 T CA 1.433 63.443 62.100 -0.150 0.000 1.139 227 T CB -0.368 68.425 68.868 -0.126 0.000 0.867 227 T HN 0.366 nan 8.240 nan 0.000 0.454 228 L N 0.384 121.369 121.223 -0.397 0.000 2.056 228 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 228 L C 2.883 179.143 176.870 -1.017 0.000 1.078 228 L CA 0.887 55.245 54.840 -0.803 0.000 0.749 228 L CB -0.721 40.842 42.059 -0.827 0.000 0.901 228 L HN 0.367 nan 8.230 nan 0.000 0.433 229 C N -0.023 118.917 119.300 -0.600 0.000 2.413 229 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 229 C C 2.326 176.966 174.990 -0.584 0.000 1.265 229 C CA 0.870 59.511 59.018 -0.629 0.000 1.752 229 C CB -0.834 26.849 27.740 -0.095 0.000 1.998 229 C HN 0.545 nan 8.230 nan 0.000 0.489 230 D N 0.200 120.398 120.400 -0.336 0.000 2.162 230 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 230 D C 1.884 177.998 176.300 -0.310 0.000 0.967 230 D CA 0.455 54.294 54.000 -0.267 0.000 0.840 230 D CB -0.336 40.407 40.800 -0.096 0.000 0.972 230 D HN 0.252 nan 8.370 nan 0.000 0.482 231 L N -0.282 120.758 121.223 -0.304 0.000 2.093 231 L HA -0.028 4.311 4.340 -0.000 0.000 0.208 231 L C 1.767 178.607 176.870 -0.050 0.000 1.085 231 L CA 1.536 56.268 54.840 -0.179 0.000 0.755 231 L CB -0.575 41.375 42.059 -0.182 0.000 0.904 231 L HN 0.102 nan 8.230 nan 0.000 0.435 232 F N -0.656 119.077 119.950 -0.362 0.000 2.234 232 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 232 F C 2.296 177.910 175.800 -0.310 0.000 1.087 232 F CA 0.694 58.484 58.000 -0.349 0.000 1.340 232 F CB -0.205 38.414 39.000 -0.635 0.000 1.031 232 F HN 0.242 nan 8.300 nan 0.000 0.500 233 D N 0.376 120.622 120.400 -0.258 0.000 2.117 233 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 233 D C 2.258 178.474 176.300 -0.140 0.000 0.987 233 D CA 1.242 55.126 54.000 -0.193 0.000 0.829 233 D CB 0.039 40.630 40.800 -0.348 0.000 0.961 233 D HN 0.034 nan 8.370 nan 0.000 0.460 234 R N 0.074 120.485 120.500 -0.148 0.000 2.075 234 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 234 R C 2.272 178.562 176.300 -0.018 0.000 1.126 234 R CA 1.162 57.211 56.100 -0.084 0.000 0.963 234 R CB -0.183 30.073 30.300 -0.073 0.000 0.858 234 R HN 0.403 nan 8.270 nan 0.000 0.435 235 E N 0.592 120.802 120.200 0.017 0.000 2.153 235 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 235 E C 2.014 178.643 176.600 0.050 0.000 0.988 235 E CA 0.939 57.365 56.400 0.043 0.000 0.811 235 E CB -0.110 29.636 29.700 0.077 0.000 0.746 235 E HN 0.377 nan 8.360 nan 0.000 0.466 236 I N 0.770 121.366 120.570 0.044 0.000 2.226 236 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 236 I C 2.373 178.501 176.117 0.018 0.000 1.100 236 I CA 0.804 62.119 61.300 0.025 0.000 1.374 236 I CB -0.248 37.687 38.000 -0.109 0.000 1.057 236 I HN -0.011 nan 8.210 nan 0.000 0.413 237 V N 0.476 120.393 119.914 0.004 0.000 2.295 237 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 237 V C 2.453 178.574 176.094 0.045 0.000 1.049 237 V CA 1.539 63.848 62.300 0.016 0.000 1.024 237 V CB -0.398 31.427 31.823 0.004 0.000 0.648 237 V HN 0.233 nan 8.190 nan 0.000 0.447 238 V N -0.246 119.695 119.914 0.046 0.000 2.343 238 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 238 V C 2.564 178.727 176.094 0.115 0.000 1.051 238 V CA 2.588 64.927 62.300 0.064 0.000 1.036 238 V CB -1.044 30.801 31.823 0.036 0.000 0.654 238 V HN 0.601 nan 8.190 nan 0.000 0.451 239 T N 0.359 114.978 114.554 0.107 0.000 2.746 239 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 239 T C 1.811 176.656 174.700 0.242 0.000 1.039 239 T CA 1.780 63.996 62.100 0.193 0.000 1.142 239 T CB -0.285 68.679 68.868 0.160 0.000 0.866 239 T HN 0.360 nan 8.240 nan 0.000 0.444 240 I N 1.771 122.421 120.570 0.134 0.000 2.179 240 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 240 I C 2.855 179.013 176.117 0.070 0.000 1.088 240 I CA 1.583 62.935 61.300 0.088 0.000 1.357 240 I CB -0.552 37.489 38.000 0.068 0.000 1.051 240 I HN 0.340 nan 8.210 nan 0.000 0.409 241 S N 0.247 116.001 115.700 0.091 0.000 2.383 241 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 241 S C 1.814 176.460 174.600 0.077 0.000 1.026 241 S CA 0.789 59.035 58.200 0.076 0.000 0.981 241 S CB -1.053 62.194 63.200 0.078 0.000 0.818 241 S HN 0.659 nan 8.310 nan 0.000 0.472 242 W N 2.889 124.153 121.300 -0.061 0.000 2.335 242 W HA -0.020 4.640 4.660 -0.000 0.000 0.311 242 W C 2.509 178.942 176.519 -0.144 0.000 1.213 242 W CA 1.585 58.878 57.345 -0.086 0.000 1.274 242 W CB -0.841 28.569 29.460 -0.083 0.000 1.148 242 W HN 0.362 nan 8.180 nan 0.000 0.498 243 A N 0.828 123.378 122.820 -0.451 0.000 1.883 243 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 243 A C 1.959 179.107 177.584 -0.727 0.000 1.186 243 A CA 2.260 53.671 52.037 -1.043 0.000 0.624 243 A CB -0.866 17.454 19.000 -1.134 0.000 0.822 243 A HN 0.417 nan 8.150 nan 0.000 0.444 244 K N 0.217 120.472 120.400 -0.242 0.000 2.211 244 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 244 K C 2.029 178.634 176.600 0.008 0.000 1.047 244 K CA 1.411 57.742 56.287 0.072 0.000 0.935 244 K CB -0.145 32.412 32.500 0.096 0.000 0.728 244 K HN 0.438 nan 8.250 nan 0.000 0.452 245 S N 0.843 116.481 115.700 -0.104 0.000 2.461 245 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 245 S C 0.821 175.428 174.600 0.013 0.000 1.005 245 S CA 0.312 58.487 58.200 -0.042 0.000 0.942 245 S CB -0.094 63.057 63.200 -0.081 0.000 0.776 245 S HN 0.176 nan 8.310 nan 0.000 0.514 246 I N 3.272 123.735 120.570 -0.179 0.000 2.533 246 I HA 0.129 4.298 4.170 -0.000 0.000 0.284 246 I C -2.561 173.558 176.117 0.004 0.000 1.109 246 I CA -2.270 58.960 61.300 -0.117 0.000 1.412 246 I CB 0.497 38.274 38.000 -0.373 0.000 1.396 246 I HN -0.131 nan 8.210 nan 0.000 0.543 247 P HA 0.084 nan 4.420 nan 0.000 0.264 247 P C 0.721 178.008 177.300 -0.022 0.000 1.236 247 P CA 0.579 63.635 63.100 -0.074 0.000 0.811 247 P CB 0.484 32.070 31.700 -0.189 0.000 0.840 248 G N 2.785 111.585 108.800 0.000 0.000 2.316 248 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.203 248 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.203 248 G C 0.733 175.650 174.900 0.028 0.000 0.999 248 G CA -0.041 45.062 45.100 0.005 0.000 0.649 248 G HN 0.454 nan 8.290 nan 0.000 0.489 249 F N 2.649 122.550 119.950 -0.082 0.000 2.128 249 F HA 0.183 4.710 4.527 -0.000 0.000 0.295 249 F C 2.551 178.316 175.800 -0.058 0.000 1.100 249 F CA 2.359 60.310 58.000 -0.082 0.000 1.260 249 F CB -0.161 38.760 39.000 -0.132 0.000 1.009 249 F HN 0.134 nan 8.300 nan 0.000 0.476 250 S N -0.298 115.422 115.700 0.034 0.000 2.442 250 S HA -0.169 4.300 4.470 -0.000 0.000 0.236 250 S C 2.110 176.646 174.600 -0.107 0.000 1.007 250 S CA 1.165 59.340 58.200 -0.041 0.000 0.965 250 S CB -0.681 62.540 63.200 0.035 0.000 0.773 250 S HN 0.598 nan 8.310 nan 0.000 0.504 251 S N 0.845 116.485 115.700 -0.101 0.000 2.489 251 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 251 S C 0.595 175.119 174.600 -0.126 0.000 0.995 251 S CA -0.016 58.130 58.200 -0.090 0.000 0.934 251 S CB -0.508 62.654 63.200 -0.062 0.000 0.771 251 S HN 0.343 nan 8.310 nan 0.000 0.522 252 L N 3.185 124.281 121.223 -0.211 0.000 2.439 252 L HA 0.282 4.622 4.340 -0.000 0.000 0.269 252 L C 1.037 177.787 176.870 -0.199 0.000 1.179 252 L CA -0.574 54.131 54.840 -0.225 0.000 0.828 252 L CB 0.493 42.338 42.059 -0.356 0.000 1.106 252 L HN 0.324 nan 8.230 nan 0.000 0.467 253 S N 1.751 117.369 115.700 -0.137 0.000 2.572 253 S HA 0.047 4.517 4.470 -0.000 0.000 0.267 253 S C 1.162 175.690 174.600 -0.121 0.000 1.361 253 S CA -0.501 57.637 58.200 -0.102 0.000 1.009 253 S CB 0.572 63.731 63.200 -0.068 0.000 0.888 253 S HN 0.583 nan 8.310 nan 0.000 0.553 254 L N 1.592 122.766 121.223 -0.083 0.000 2.012 254 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 254 L C 3.076 179.914 176.870 -0.054 0.000 1.073 254 L CA 1.832 56.631 54.840 -0.067 0.000 0.748 254 L CB -0.904 41.133 42.059 -0.036 0.000 0.891 254 L HN 1.011 nan 8.230 nan 0.000 0.431 255 S N -1.219 114.456 115.700 -0.041 0.000 2.382 255 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 255 S C 1.557 176.147 174.600 -0.018 0.000 1.027 255 S CA 1.322 59.508 58.200 -0.023 0.000 0.991 255 S CB -0.446 62.742 63.200 -0.020 0.000 0.823 255 S HN 0.366 nan 8.310 nan 0.000 0.469 256 D N 1.608 121.979 120.400 -0.047 0.000 2.178 256 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 256 D C 2.257 178.512 176.300 -0.076 0.000 0.974 256 D CA 0.959 54.929 54.000 -0.049 0.000 0.841 256 D CB -0.377 40.374 40.800 -0.082 0.000 0.953 256 D HN 0.580 nan 8.370 nan 0.000 0.478 257 Q N -0.470 119.233 119.800 -0.162 0.000 2.079 257 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 257 Q C 2.268 178.338 176.000 0.117 0.000 0.974 257 Q CA 0.873 56.561 55.803 -0.192 0.000 0.840 257 Q CB 0.006 28.579 28.738 -0.275 0.000 0.898 257 Q HN 0.336 nan 8.270 nan 0.000 0.430 258 M N -0.162 119.479 119.600 0.069 0.000 2.077 258 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 258 M C 2.354 178.730 176.300 0.127 0.000 1.070 258 M CA 1.274 56.632 55.300 0.097 0.000 1.125 258 M CB -0.273 32.355 32.600 0.047 0.000 1.339 258 M HN 0.100 nan 8.290 nan 0.000 0.409 259 S N 0.411 116.177 115.700 0.110 0.000 2.365 259 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 259 S C 1.960 176.663 174.600 0.171 0.000 1.039 259 S CA 1.454 59.745 58.200 0.151 0.000 1.033 259 S CB -0.566 62.722 63.200 0.147 0.000 0.887 259 S HN 0.244 nan 8.310 nan 0.000 0.447 260 V N 2.031 122.051 119.914 0.176 0.000 2.237 260 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 260 V C 2.247 178.491 176.094 0.251 0.000 1.046 260 V CA 1.676 64.106 62.300 0.217 0.000 1.007 260 V CB -0.750 31.255 31.823 0.303 0.000 0.638 260 V HN 0.400 nan 8.190 nan 0.000 0.445 261 L N -0.563 120.836 121.223 0.293 0.000 2.042 261 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 261 L C 2.695 179.766 176.870 0.336 0.000 1.076 261 L CA 1.765 56.776 54.840 0.284 0.000 0.749 261 L CB -0.597 41.609 42.059 0.245 0.000 0.893 261 L HN 0.399 nan 8.230 nan 0.000 0.432 262 Q N -0.720 119.246 119.800 0.276 0.000 2.226 262 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 262 Q C 2.220 178.456 176.000 0.393 0.000 0.975 262 Q CA 1.762 57.758 55.803 0.322 0.000 0.866 262 Q CB -0.019 28.842 28.738 0.204 0.000 0.915 262 Q HN 0.620 nan 8.270 nan 0.000 0.440 263 S N -1.205 114.653 115.700 0.263 0.000 2.517 263 S HA 0.034 4.504 4.470 -0.000 0.000 0.214 263 S C 1.479 176.123 174.600 0.073 0.000 0.991 263 S CA 0.310 58.601 58.200 0.152 0.000 0.906 263 S CB 0.622 63.883 63.200 0.103 0.000 0.789 263 S HN 0.254 nan 8.310 nan 0.000 0.513 264 V N -2.013 117.973 119.914 0.119 0.000 3.398 264 V HA 0.349 4.469 4.120 -0.000 0.000 0.298 264 V C 1.932 178.039 176.094 0.022 0.000 1.496 264 V CA -0.264 62.056 62.300 0.034 0.000 1.044 264 V CB -1.043 30.829 31.823 0.081 0.000 0.880 264 V HN 0.669 nan 8.190 nan 0.000 0.443 265 W N 0.599 121.924 121.300 0.042 0.000 2.325 265 W HA -0.234 4.427 4.660 0.000 0.000 0.299 265 W C 1.758 178.264 176.519 -0.023 0.000 1.215 265 W CA 1.725 59.085 57.345 0.025 0.000 1.244 265 W CB -0.936 28.550 29.460 0.044 0.000 1.140 265 W HN 0.418 nan 8.180 nan 0.000 0.523 266 M N 1.942 120.923 119.600 -1.032 0.000 2.229 266 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 266 M C 2.048 178.088 176.300 -0.432 0.000 1.063 266 M CA 1.857 56.584 55.300 -0.954 0.000 1.114 266 M CB -0.633 31.289 32.600 -1.130 0.000 1.387 266 M HN 0.047 nan 8.290 nan 0.000 0.420 267 E N -1.069 118.951 120.200 -0.301 0.000 2.072 267 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 267 E C 1.941 178.451 176.600 -0.151 0.000 0.985 267 E CA 1.579 57.870 56.400 -0.181 0.000 0.801 267 E CB -0.291 29.336 29.700 -0.121 0.000 0.750 267 E HN 0.357 nan 8.360 nan 0.000 0.452 268 V N 1.601 121.438 119.914 -0.129 0.000 2.332 268 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 268 V C 2.297 178.288 176.094 -0.171 0.000 1.055 268 V CA 1.383 63.586 62.300 -0.162 0.000 1.038 268 V CB -0.440 31.302 31.823 -0.134 0.000 0.651 268 V HN 0.217 nan 8.190 nan 0.000 0.450 269 L N 0.026 121.157 121.223 -0.153 0.000 1.976 269 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 269 L C 2.417 179.179 176.870 -0.180 0.000 1.071 269 L CA 1.849 56.585 54.840 -0.174 0.000 0.746 269 L CB -0.756 41.158 42.059 -0.242 0.000 0.890 269 L HN 0.118 nan 8.230 nan 0.000 0.432 270 V N -0.289 119.506 119.914 -0.199 0.000 2.332 270 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 270 V C 2.567 178.602 176.094 -0.098 0.000 1.055 270 V CA 1.793 64.007 62.300 -0.142 0.000 1.038 270 V CB -0.693 31.052 31.823 -0.130 0.000 0.651 270 V HN 0.508 nan 8.190 nan 0.000 0.450 271 L N 1.042 122.217 121.223 -0.080 0.000 2.131 271 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 271 L C 2.287 179.198 176.870 0.068 0.000 1.092 271 L CA 2.250 57.088 54.840 -0.003 0.000 0.759 271 L CB -1.191 40.853 42.059 -0.025 0.000 0.903 271 L HN 0.273 nan 8.230 nan 0.000 0.435 272 G N -1.371 107.431 108.800 0.004 0.000 2.402 272 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 272 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 272 G C 1.549 176.388 174.900 -0.101 0.000 1.162 272 G CA 0.914 46.012 45.100 -0.004 0.000 0.777 272 G HN 0.291 nan 8.290 nan 0.000 0.539 273 V N 1.713 121.557 119.914 -0.117 0.000 2.287 273 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 273 V C 3.360 179.327 176.094 -0.212 0.000 1.053 273 V CA 2.214 64.397 62.300 -0.195 0.000 1.027 273 V CB -0.967 30.705 31.823 -0.253 0.000 0.646 273 V HN 0.479 nan 8.190 nan 0.000 0.447 274 A N -0.358 122.367 122.820 -0.157 0.000 1.908 274 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 274 A C 2.187 179.673 177.584 -0.164 0.000 1.181 274 A CA 2.242 54.197 52.037 -0.137 0.000 0.627 274 A CB -0.627 18.326 19.000 -0.077 0.000 0.818 274 A HN 0.562 nan 8.150 nan 0.000 0.445 275 Q N -0.019 119.655 119.800 -0.211 0.000 2.135 275 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 275 Q C 2.052 177.845 176.000 -0.344 0.000 0.981 275 Q CA 2.215 57.770 55.803 -0.414 0.000 0.856 275 Q CB -0.366 27.755 28.738 -1.027 0.000 0.902 275 Q HN 0.619 nan 8.270 nan 0.000 0.425 276 R N -1.027 119.306 120.500 -0.278 0.000 2.193 276 R HA 0.111 4.451 4.340 -0.000 0.000 0.213 276 R C 1.588 177.777 176.300 -0.185 0.000 1.055 276 R CA 1.175 57.141 56.100 -0.224 0.000 0.995 276 R CB 0.108 30.288 30.300 -0.201 0.000 0.893 276 R HN 0.185 nan 8.270 nan 0.000 0.459 277 S N 0.190 115.780 115.700 -0.184 0.000 2.548 277 S HA 0.099 4.569 4.470 -0.000 0.000 0.215 277 S C 1.523 176.050 174.600 -0.122 0.000 0.976 277 S CA -0.041 58.067 58.200 -0.153 0.000 0.908 277 S CB 0.138 63.236 63.200 -0.171 0.000 0.781 277 S HN 0.231 nan 8.310 nan 0.000 0.519 278 L N 1.624 122.770 121.223 -0.129 0.000 2.013 278 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 278 L C -0.759 176.062 176.870 -0.080 0.000 1.073 278 L CA 1.516 56.295 54.840 -0.101 0.000 0.753 278 L CB -1.934 40.056 42.059 -0.114 0.000 0.890 278 L HN 0.203 nan 8.230 nan 0.000 0.432 279 P HA -0.075 nan 4.420 nan 0.000 0.225 279 P C 0.329 177.597 177.300 -0.054 0.000 1.148 279 P CA 1.084 64.145 63.100 -0.064 0.000 0.779 279 P CB 0.113 31.772 31.700 -0.068 0.000 0.780 280 L N -1.541 119.646 121.223 -0.061 0.000 2.440 280 L HA 0.463 4.803 4.340 -0.000 0.000 0.262 280 L C 0.455 177.299 176.870 -0.044 0.000 1.072 280 L CA -0.921 53.889 54.840 -0.050 0.000 0.798 280 L CB 0.449 42.475 42.059 -0.055 0.000 1.307 280 L HN -0.205 nan 8.230 nan 0.000 0.475 281 Q N -0.009 119.770 119.800 -0.035 0.000 2.304 281 Q HA 0.197 4.537 4.340 -0.000 0.000 0.270 281 Q C -1.326 174.659 176.000 -0.025 0.000 1.035 281 Q CA -0.467 55.318 55.803 -0.030 0.000 0.781 281 Q CB 1.541 30.265 28.738 -0.023 0.000 1.261 281 Q HN 0.662 nan 8.270 nan 0.000 0.444 282 D N 1.870 122.254 120.400 -0.026 0.000 3.012 282 D HA -0.183 4.457 4.640 -0.000 0.000 0.222 282 D C -1.074 175.216 176.300 -0.018 0.000 1.167 282 D CA 1.552 55.540 54.000 -0.019 0.000 0.854 282 D CB -0.451 40.342 40.800 -0.012 0.000 1.107 282 D HN 0.670 nan 8.370 nan 0.000 0.421 283 E N -0.614 119.568 120.200 -0.031 0.000 2.343 283 E HA 0.637 4.987 4.350 -0.000 0.000 0.270 283 E C -0.253 176.307 176.600 -0.067 0.000 0.895 283 E CA -0.861 55.521 56.400 -0.029 0.000 0.767 283 E CB 2.083 31.768 29.700 -0.025 0.000 1.248 283 E HN -0.021 nan 8.360 nan 0.000 0.440 284 L N 1.582 122.762 121.223 -0.071 0.000 2.319 284 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 284 L C -0.477 176.257 176.870 -0.227 0.000 1.005 284 L CA -0.846 53.865 54.840 -0.215 0.000 0.828 284 L CB 1.625 43.506 42.059 -0.296 0.000 1.227 284 L HN 0.568 nan 8.230 nan 0.000 0.415 285 A N 3.035 125.700 122.820 -0.260 0.000 2.621 285 A HA 0.426 4.746 4.320 -0.000 0.000 0.329 285 A C 0.373 177.837 177.584 -0.200 0.000 1.458 285 A CA -0.327 51.614 52.037 -0.159 0.000 1.052 285 A CB -0.362 18.558 19.000 -0.134 0.000 1.142 285 A HN 0.714 nan 8.150 nan 0.000 0.523 286 F N 1.580 121.528 119.950 -0.004 0.000 2.502 286 F HA 0.266 4.793 4.527 -0.000 0.000 0.298 286 F C 1.437 177.232 175.800 -0.008 0.000 1.111 286 F CA 1.469 59.491 58.000 0.038 0.000 1.445 286 F CB 0.173 39.212 39.000 0.065 0.000 1.081 286 F HN 0.587 nan 8.300 nan 0.000 0.558 287 A N -0.812 122.059 122.820 0.085 0.000 2.612 287 A HA 0.453 4.773 4.320 -0.000 0.000 0.293 287 A C 0.711 178.203 177.584 -0.153 0.000 1.075 287 A CA -0.645 51.366 52.037 -0.044 0.000 0.680 287 A CB 0.779 19.772 19.000 -0.012 0.000 1.279 287 A HN -0.078 nan 8.150 nan 0.000 0.411 288 E N 0.745 120.733 120.200 -0.354 0.000 2.209 288 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 288 E C 0.033 176.484 176.600 -0.249 0.000 0.993 288 E CA 1.825 57.974 56.400 -0.417 0.000 0.819 288 E CB -0.009 29.167 29.700 -0.873 0.000 0.745 288 E HN 0.715 nan 8.360 nan 0.000 0.477 289 D N -0.542 119.751 120.400 -0.178 0.000 2.623 289 D HA 0.135 4.775 4.640 -0.000 0.000 0.252 289 D C -0.147 176.156 176.300 0.006 0.000 1.294 289 D CA -0.422 53.564 54.000 -0.024 0.000 0.824 289 D CB -0.187 40.667 40.800 0.089 0.000 1.070 289 D HN -0.065 nan 8.370 nan 0.000 0.487 290 L N 0.641 121.867 121.223 0.004 0.000 2.489 290 L HA 0.418 4.758 4.340 -0.000 0.000 0.257 290 L C -1.861 175.071 176.870 0.103 0.000 1.215 290 L CA -0.703 54.168 54.840 0.052 0.000 0.915 290 L CB 1.463 43.559 42.059 0.063 0.000 1.146 290 L HN -0.122 nan 8.230 nan 0.000 0.494 291 V N 4.892 124.850 119.914 0.074 0.000 2.555 291 V HA 0.655 4.775 4.120 -0.000 0.000 0.302 291 V C -0.327 175.822 176.094 0.092 0.000 1.038 291 V CA -0.625 61.723 62.300 0.080 0.000 0.887 291 V CB 1.943 33.777 31.823 0.018 0.000 0.991 291 V HN 0.596 nan 8.190 nan 0.000 0.434 292 L N 1.264 122.564 121.223 0.129 0.000 2.464 292 L HA 0.794 5.134 4.340 -0.000 0.000 0.266 292 L C -0.577 176.344 176.870 0.086 0.000 0.965 292 L CA -0.978 53.926 54.840 0.106 0.000 0.833 292 L CB 1.861 43.997 42.059 0.127 0.000 1.296 292 L HN 0.676 nan 8.230 nan 0.000 0.405 293 D N 0.152 120.581 120.400 0.050 0.000 2.361 293 D HA -0.026 4.614 4.640 -0.000 0.000 0.239 293 D C 0.811 177.136 176.300 0.041 0.000 1.200 293 D CA -0.288 53.732 54.000 0.033 0.000 0.915 293 D CB 0.985 41.797 40.800 0.019 0.000 1.170 293 D HN 0.853 nan 8.370 nan 0.000 0.444 294 E N -0.514 119.703 120.200 0.028 0.000 2.273 294 E HA -0.324 4.026 4.350 -0.000 0.000 0.198 294 E C 1.502 178.115 176.600 0.023 0.000 1.002 294 E CA 1.188 57.604 56.400 0.027 0.000 0.828 294 E CB 0.117 29.825 29.700 0.013 0.000 0.747 294 E HN 0.677 nan 8.360 nan 0.000 0.491 295 E N -0.822 119.390 120.200 0.019 0.000 2.021 295 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 295 E C 2.088 178.697 176.600 0.015 0.000 0.980 295 E CA 0.953 57.361 56.400 0.013 0.000 0.803 295 E CB -0.307 29.399 29.700 0.010 0.000 0.766 295 E HN 0.313 nan 8.360 nan 0.000 0.449 296 G N 0.776 109.588 108.800 0.021 0.000 2.450 296 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 296 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 296 G C 1.625 176.538 174.900 0.021 0.000 1.130 296 G CA 0.987 46.099 45.100 0.020 0.000 0.760 296 G HN 0.419 nan 8.290 nan 0.000 0.557 297 A N 0.813 123.656 122.820 0.039 0.000 1.908 297 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 297 A C 2.456 180.043 177.584 0.004 0.000 1.181 297 A CA 1.779 53.842 52.037 0.042 0.000 0.627 297 A CB -0.401 18.644 19.000 0.075 0.000 0.818 297 A HN 0.390 nan 8.150 nan 0.000 0.445 298 R N -0.831 119.671 120.500 0.003 0.000 2.066 298 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 298 R C 2.582 178.880 176.300 -0.003 0.000 1.131 298 R CA 1.157 57.253 56.100 -0.006 0.000 0.955 298 R CB -0.509 29.790 30.300 -0.001 0.000 0.851 298 R HN 0.504 nan 8.270 nan 0.000 0.432 299 A N 1.429 124.249 122.820 -0.000 0.000 1.908 299 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 299 A C 2.239 179.819 177.584 -0.006 0.000 1.181 299 A CA 1.806 53.843 52.037 -0.001 0.000 0.627 299 A CB -0.679 18.321 19.000 0.001 0.000 0.818 299 A HN 0.417 nan 8.150 nan 0.000 0.445 300 A N -1.224 121.590 122.820 -0.010 0.000 2.248 300 A HA 0.373 4.693 4.320 -0.000 0.000 0.210 300 A C 1.623 179.195 177.584 -0.019 0.000 1.174 300 A CA 1.191 53.214 52.037 -0.022 0.000 0.750 300 A CB -1.423 17.553 19.000 -0.040 0.000 0.780 300 A HN 2.090 nan 8.150 nan 0.000 0.478 301 G N -0.960 107.836 108.800 -0.007 0.000 2.353 301 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.294 301 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.294 301 G C 0.065 174.987 174.900 0.037 0.000 1.077 301 G CA 0.292 45.398 45.100 0.011 0.000 1.098 301 G HN 0.662 nan 8.290 nan 0.000 0.511 302 L N 0.192 121.403 121.223 -0.021 0.000 3.288 302 L HA 0.420 4.760 4.340 -0.000 0.000 0.293 302 L C 1.939 178.597 176.870 -0.354 0.000 1.294 302 L CA -0.097 54.629 54.840 -0.190 0.000 1.006 302 L CB -0.107 41.852 42.059 -0.166 0.000 1.407 302 L HN 0.899 nan 8.230 nan 0.000 0.592 303 G N 1.878 110.629 108.800 -0.081 0.000 2.698 303 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.337 303 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.337 303 G C 0.561 175.406 174.900 -0.092 0.000 1.286 303 G CA 0.991 46.060 45.100 -0.052 0.000 1.000 303 G HN 0.468 nan 8.290 nan 0.000 0.547 304 E N 0.203 120.342 120.200 -0.101 0.000 2.995 304 E HA 0.494 4.844 4.350 -0.000 0.000 0.203 304 E C 1.974 178.536 176.600 -0.065 0.000 0.980 304 E CA -0.000 56.364 56.400 -0.060 0.000 1.172 304 E CB -0.314 29.371 29.700 -0.025 0.000 1.088 304 E HN 0.451 nan 8.360 nan 0.000 0.463 305 L N -0.754 120.393 121.223 -0.126 0.000 2.201 305 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 305 L C 2.098 178.982 176.870 0.023 0.000 1.105 305 L CA 1.225 56.029 54.840 -0.058 0.000 0.775 305 L CB -0.231 41.774 42.059 -0.090 0.000 0.913 305 L HN 0.429 nan 8.230 nan 0.000 0.440 306 G N -0.170 108.648 108.800 0.029 0.000 2.440 306 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 306 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 306 G C 1.753 176.668 174.900 0.025 0.000 1.154 306 G CA 0.869 46.007 45.100 0.064 0.000 0.767 306 G HN 0.475 nan 8.290 nan 0.000 0.552 307 A N 1.045 123.870 122.820 0.008 0.000 1.898 307 A HA 0.360 4.680 4.320 -0.000 0.000 0.216 307 A C 2.822 180.405 177.584 -0.002 0.000 1.181 307 A CA 2.088 54.125 52.037 0.000 0.000 0.620 307 A CB -0.767 18.232 19.000 -0.003 0.000 0.819 307 A HN 0.759 nan 8.150 nan 0.000 0.442 308 A N -0.130 122.690 122.820 0.001 0.000 1.877 308 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 308 A C 2.185 179.767 177.584 -0.003 0.000 1.186 308 A CA 1.538 53.575 52.037 0.000 0.000 0.620 308 A CB -0.650 18.353 19.000 0.006 0.000 0.822 308 A HN 0.463 nan 8.150 nan 0.000 0.443 309 L N -0.703 120.523 121.223 0.004 0.000 2.017 309 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 309 L C 2.535 179.382 176.870 -0.037 0.000 1.073 309 L CA 1.116 55.948 54.840 -0.014 0.000 0.745 309 L CB -0.500 41.556 42.059 -0.005 0.000 0.894 309 L HN 0.368 nan 8.230 nan 0.000 0.432 310 L N -0.550 120.655 121.223 -0.030 0.000 2.191 310 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 310 L C 2.649 179.501 176.870 -0.029 0.000 1.103 310 L CA 1.035 55.854 54.840 -0.036 0.000 0.769 310 L CB -0.403 41.641 42.059 -0.025 0.000 0.908 310 L HN 0.413 nan 8.230 nan 0.000 0.438 311 Q N 0.314 120.101 119.800 -0.022 0.000 2.119 311 Q HA -0.218 4.122 4.340 -0.000 0.000 0.201 311 Q C 2.342 178.329 176.000 -0.022 0.000 0.972 311 Q CA 1.318 57.110 55.803 -0.018 0.000 0.847 311 Q CB 0.041 28.771 28.738 -0.013 0.000 0.903 311 Q HN 0.534 nan 8.270 nan 0.000 0.433 312 L N -0.159 121.048 121.223 -0.027 0.000 2.072 312 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 312 L C 2.183 179.033 176.870 -0.033 0.000 1.079 312 L CA 0.773 55.595 54.840 -0.029 0.000 0.752 312 L CB -0.170 41.868 42.059 -0.034 0.000 0.906 312 L HN 0.189 nan 8.230 nan 0.000 0.436 313 V N 0.313 120.200 119.914 -0.045 0.000 2.287 313 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 313 V C 2.622 178.692 176.094 -0.039 0.000 1.053 313 V CA 1.957 64.225 62.300 -0.053 0.000 1.027 313 V CB -0.720 31.061 31.823 -0.069 0.000 0.646 313 V HN 0.480 nan 8.190 nan 0.000 0.447 314 R N -0.313 120.168 120.500 -0.032 0.000 2.096 314 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 314 R C 2.473 178.762 176.300 -0.018 0.000 1.127 314 R CA 1.548 57.634 56.100 -0.024 0.000 0.968 314 R CB -0.370 29.918 30.300 -0.020 0.000 0.861 314 R HN 0.395 nan 8.270 nan 0.000 0.440 315 R N 1.208 121.698 120.500 -0.017 0.000 2.075 315 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 315 R C 2.015 178.311 176.300 -0.008 0.000 1.126 315 R CA 1.200 57.293 56.100 -0.011 0.000 0.963 315 R CB -0.261 30.033 30.300 -0.011 0.000 0.858 315 R HN 0.166 nan 8.270 nan 0.000 0.435 316 L N -0.005 121.212 121.223 -0.011 0.000 2.179 316 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 316 L C 2.462 179.327 176.870 -0.009 0.000 1.096 316 L CA 1.131 55.968 54.840 -0.004 0.000 0.779 316 L CB -0.382 41.674 42.059 -0.004 0.000 0.922 316 L HN 0.326 nan 8.230 nan 0.000 0.443 317 Q N 0.023 119.812 119.800 -0.019 0.000 2.124 317 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 317 Q C 2.422 178.415 176.000 -0.011 0.000 0.977 317 Q CA 1.508 57.299 55.803 -0.020 0.000 0.850 317 Q CB -0.244 28.478 28.738 -0.027 0.000 0.901 317 Q HN 0.539 nan 8.270 nan 0.000 0.429 318 A N 0.644 123.459 122.820 -0.008 0.000 2.076 318 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 318 A C 1.773 179.359 177.584 0.002 0.000 1.160 318 A CA 1.047 53.082 52.037 -0.003 0.000 0.653 318 A CB -0.330 18.668 19.000 -0.003 0.000 0.801 318 A HN 0.303 nan 8.150 nan 0.000 0.455 319 L N -0.587 120.639 121.223 0.006 0.000 2.607 319 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 319 L C 0.141 177.023 176.870 0.020 0.000 1.123 319 L CA -0.331 54.518 54.840 0.015 0.000 0.890 319 L CB -0.052 42.020 42.059 0.021 0.000 1.103 319 L HN 0.446 nan 8.230 nan 0.000 0.468 320 R N 0.144 120.651 120.500 0.011 0.000 3.022 320 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 320 R C -0.526 175.790 176.300 0.027 0.000 0.874 320 R CA 0.156 56.263 56.100 0.011 0.000 0.626 320 R CB -2.405 27.902 30.300 0.012 0.000 1.255 320 R HN 0.160 nan 8.270 nan 0.000 0.496 321 L N 2.008 123.247 121.223 0.027 0.000 2.513 321 L HA 0.031 4.370 4.340 -0.000 0.000 0.272 321 L C 0.823 177.723 176.870 0.051 0.000 1.187 321 L CA 0.799 55.670 54.840 0.051 0.000 0.895 321 L CB 0.444 42.540 42.059 0.061 0.000 1.147 321 L HN 0.353 nan 8.230 nan 0.000 0.483 322 E N 3.304 123.551 120.200 0.079 0.000 2.345 322 E HA 0.122 4.472 4.350 -0.000 0.000 0.259 322 E C 0.594 177.234 176.600 0.067 0.000 1.117 322 E CA -0.662 55.785 56.400 0.078 0.000 0.913 322 E CB 0.856 30.639 29.700 0.137 0.000 1.057 322 E HN 0.429 nan 8.360 nan 0.000 0.432 323 R N 1.421 121.949 120.500 0.047 0.000 2.097 323 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 323 R C 1.608 177.927 176.300 0.031 0.000 1.135 323 R CA 2.078 58.208 56.100 0.051 0.000 0.934 323 R CB -0.322 29.994 30.300 0.028 0.000 0.846 323 R HN 0.513 nan 8.270 nan 0.000 0.431 324 E N 0.217 120.369 120.200 -0.081 0.000 2.118 324 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 324 E C 1.903 178.309 176.600 -0.323 0.000 0.992 324 E CA 1.869 58.089 56.400 -0.299 0.000 0.804 324 E CB -0.101 29.171 29.700 -0.713 0.000 0.741 324 E HN 0.546 nan 8.360 nan 0.000 0.458 325 E N -0.719 119.368 120.200 -0.188 0.000 2.107 325 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 325 E C 1.762 178.349 176.600 -0.021 0.000 0.982 325 E CA 0.743 57.099 56.400 -0.073 0.000 0.809 325 E CB -0.211 29.524 29.700 0.059 0.000 0.756 325 E HN 0.310 nan 8.360 nan 0.000 0.459 326 Y N 1.931 122.188 120.300 -0.072 0.000 2.128 326 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 326 Y C 2.252 178.115 175.900 -0.061 0.000 1.154 326 Y CA 1.693 59.754 58.100 -0.064 0.000 1.149 326 Y CB -0.507 37.911 38.460 -0.070 0.000 0.976 326 Y HN -0.040 nan 8.280 nan 0.000 0.505 327 V N -1.224 118.551 119.914 -0.232 0.000 2.343 327 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 327 V C 2.281 178.279 176.094 -0.160 0.000 1.051 327 V CA 2.009 64.163 62.300 -0.244 0.000 1.036 327 V CB -1.257 30.539 31.823 -0.045 0.000 0.654 327 V HN 0.458 nan 8.190 nan 0.000 0.451 328 L N -0.791 120.357 121.223 -0.124 0.000 2.046 328 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 328 L C 2.588 179.420 176.870 -0.063 0.000 1.077 328 L CA 1.629 56.430 54.840 -0.065 0.000 0.747 328 L CB -0.525 41.496 42.059 -0.064 0.000 0.896 328 L HN 0.361 nan 8.230 nan 0.000 0.432 329 L N 0.153 121.308 121.223 -0.114 0.000 2.056 329 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 329 L C 2.531 179.321 176.870 -0.133 0.000 1.078 329 L CA 1.784 56.562 54.840 -0.103 0.000 0.749 329 L CB -0.545 41.456 42.059 -0.097 0.000 0.901 329 L HN 0.123 nan 8.230 nan 0.000 0.433 330 K N -0.935 119.306 120.400 -0.265 0.000 2.057 330 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 330 K C 1.975 178.606 176.600 0.053 0.000 1.049 330 K CA 1.315 57.453 56.287 -0.248 0.000 0.931 330 K CB -0.186 31.977 32.500 -0.561 0.000 0.714 330 K HN 0.417 nan 8.250 nan 0.000 0.440 331 A N 0.863 123.771 122.820 0.146 0.000 1.930 331 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 331 A C 1.961 179.607 177.584 0.102 0.000 1.175 331 A CA 0.941 53.114 52.037 0.226 0.000 0.627 331 A CB -0.477 18.604 19.000 0.134 0.000 0.815 331 A HN 0.289 nan 8.150 nan 0.000 0.443 332 L N -0.268 120.982 121.223 0.045 0.000 2.046 332 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 332 L C 2.875 179.757 176.870 0.020 0.000 1.077 332 L CA 1.861 56.714 54.840 0.020 0.000 0.747 332 L CB -1.268 40.785 42.059 -0.009 0.000 0.896 332 L HN 0.407 nan 8.230 nan 0.000 0.432 333 A N -0.842 121.988 122.820 0.016 0.000 1.883 333 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 333 A C 2.277 179.891 177.584 0.051 0.000 1.186 333 A CA 1.963 54.006 52.037 0.011 0.000 0.624 333 A CB -0.927 18.062 19.000 -0.018 0.000 0.822 333 A HN 0.402 nan 8.150 nan 0.000 0.444 334 L N -0.223 121.065 121.223 0.109 0.000 2.012 334 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 334 L C 2.503 179.437 176.870 0.107 0.000 1.073 334 L CA 2.383 57.304 54.840 0.135 0.000 0.748 334 L CB -0.605 41.559 42.059 0.173 0.000 0.891 334 L HN 0.311 nan 8.230 nan 0.000 0.431 335 A N -1.183 121.688 122.820 0.084 0.000 2.239 335 A HA -0.082 4.238 4.320 -0.000 0.000 0.209 335 A C 1.719 179.335 177.584 0.053 0.000 1.171 335 A CA 1.069 53.153 52.037 0.078 0.000 0.768 335 A CB -0.823 18.214 19.000 0.062 0.000 0.790 335 A HN 0.581 nan 8.150 nan 0.000 0.478 336 N N -0.259 118.464 118.700 0.039 0.000 2.251 336 N HA 0.053 4.793 4.740 -0.000 0.000 0.217 336 N C 0.328 175.850 175.510 0.019 0.000 1.124 336 N CA 0.351 53.411 53.050 0.016 0.000 0.843 336 N CB -0.200 38.282 38.487 -0.007 0.000 1.024 336 N HN 0.221 nan 8.380 nan 0.000 0.501 337 S N -0.362 115.363 115.700 0.042 0.000 2.558 337 S HA -0.037 4.433 4.470 -0.000 0.000 0.291 337 S C 0.190 174.803 174.600 0.022 0.000 1.306 337 S CA 0.248 58.473 58.200 0.042 0.000 1.056 337 S CB 0.293 63.539 63.200 0.078 0.000 0.836 337 S HN 0.213 nan 8.310 nan 0.000 0.504 338 D N 2.630 123.035 120.400 0.007 0.000 2.670 338 D HA 0.134 4.774 4.640 -0.000 0.000 0.255 338 D C -0.229 176.057 176.300 -0.024 0.000 1.286 338 D CA 0.005 54.000 54.000 -0.009 0.000 0.830 338 D CB 0.576 41.366 40.800 -0.018 0.000 1.065 338 D HN 0.486 nan 8.370 nan 0.000 0.486 339 S N 0.414 116.110 115.700 -0.008 0.000 2.525 339 S HA 0.017 4.487 4.470 -0.000 0.000 0.285 339 S C 1.712 176.259 174.600 -0.089 0.000 1.283 339 S CA -0.494 57.683 58.200 -0.037 0.000 1.072 339 S CB 0.833 64.057 63.200 0.041 0.000 0.867 339 S HN 0.031 nan 8.310 nan 0.000 0.492 340 V N 5.760 125.543 119.914 -0.217 0.000 2.913 340 V HA -0.072 4.048 4.120 -0.000 0.000 0.260 340 V C 1.777 177.768 176.094 -0.171 0.000 1.098 340 V CA 1.308 63.480 62.300 -0.213 0.000 1.121 340 V CB -1.137 30.521 31.823 -0.275 0.000 0.714 340 V HN 0.870 nan 8.190 nan 0.000 0.487 341 H N -0.317 118.763 119.070 0.016 0.000 2.551 341 H HA 0.291 4.847 4.556 0.000 0.000 0.266 341 H C 1.071 176.405 175.328 0.010 0.000 0.977 341 H CA -0.197 55.859 56.048 0.014 0.000 1.163 341 H CB -0.046 29.729 29.762 0.021 0.000 1.381 341 H HN 0.366 nan 8.280 nan 0.000 0.581 342 I N 1.667 122.294 120.570 0.093 0.000 2.710 342 I HA -0.121 4.049 4.170 -0.000 0.000 0.286 342 I C 1.226 177.365 176.117 0.036 0.000 1.181 342 I CA 0.665 61.998 61.300 0.054 0.000 1.430 342 I CB 0.906 38.925 38.000 0.031 0.000 1.367 342 I HN 0.207 nan 8.210 nan 0.000 0.577 343 E N 2.682 122.895 120.200 0.021 0.000 2.175 343 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 343 E C 0.176 176.777 176.600 0.000 0.000 0.934 343 E CA 0.320 56.727 56.400 0.011 0.000 0.870 343 E CB 0.301 30.004 29.700 0.005 0.000 0.838 343 E HN 0.518 nan 8.360 nan 0.000 0.474 344 D N 0.408 120.802 120.400 -0.009 0.000 2.638 344 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 344 D C 0.541 176.835 176.300 -0.011 0.000 1.176 344 D CA -0.136 53.856 54.000 -0.014 0.000 0.996 344 D CB 0.705 41.489 40.800 -0.026 0.000 1.012 344 D HN 0.095 nan 8.370 nan 0.000 0.515 345 A N 2.514 125.332 122.820 -0.003 0.000 2.024 345 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 345 A C 1.866 179.450 177.584 -0.000 0.000 1.164 345 A CA 1.173 53.210 52.037 0.000 0.000 0.643 345 A CB -0.146 18.855 19.000 0.001 0.000 0.806 345 A HN 0.516 nan 8.150 nan 0.000 0.451 346 E N -0.265 119.933 120.200 -0.003 0.000 2.152 346 E HA -0.028 4.321 4.350 -0.000 0.000 0.192 346 E C 2.249 178.847 176.600 -0.004 0.000 0.983 346 E CA 0.762 57.161 56.400 -0.002 0.000 0.818 346 E CB -0.229 29.469 29.700 -0.003 0.000 0.758 346 E HN 0.649 nan 8.360 nan 0.000 0.467 347 A N 1.047 123.861 122.820 -0.011 0.000 1.854 347 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 347 A C 2.512 180.090 177.584 -0.010 0.000 1.192 347 A CA 0.833 52.860 52.037 -0.017 0.000 0.611 347 A CB -0.654 18.326 19.000 -0.034 0.000 0.832 347 A HN 0.096 nan 8.150 nan 0.000 0.442 348 V N 0.506 120.415 119.914 -0.008 0.000 2.332 348 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 348 V C 2.552 178.659 176.094 0.021 0.000 1.055 348 V CA 2.450 64.756 62.300 0.010 0.000 1.038 348 V CB -0.803 31.030 31.823 0.017 0.000 0.651 348 V HN 0.804 nan 8.190 nan 0.000 0.450 349 E N -0.030 120.180 120.200 0.015 0.000 2.058 349 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 349 E C 2.323 178.939 176.600 0.025 0.000 0.997 349 E CA 1.774 58.186 56.400 0.021 0.000 0.801 349 E CB -0.207 29.502 29.700 0.016 0.000 0.746 349 E HN 0.698 nan 8.360 nan 0.000 0.450 350 Q N 0.231 120.041 119.800 0.017 0.000 2.096 350 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 350 Q C 2.380 178.394 176.000 0.023 0.000 0.982 350 Q CA 1.598 57.410 55.803 0.016 0.000 0.850 350 Q CB -0.146 28.594 28.738 0.004 0.000 0.901 350 Q HN 0.386 nan 8.270 nan 0.000 0.422 351 L N 0.826 122.063 121.223 0.024 0.000 2.056 351 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 351 L C 2.466 179.363 176.870 0.044 0.000 1.078 351 L CA 1.801 56.660 54.840 0.032 0.000 0.749 351 L CB -0.591 41.495 42.059 0.044 0.000 0.901 351 L HN 0.140 nan 8.230 nan 0.000 0.433 352 R N -0.226 120.302 120.500 0.047 0.000 2.083 352 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 352 R C 2.128 178.479 176.300 0.085 0.000 1.137 352 R CA 2.078 58.209 56.100 0.053 0.000 0.951 352 R CB -0.270 30.053 30.300 0.038 0.000 0.851 352 R HN 0.573 nan 8.270 nan 0.000 0.434 353 E N -0.215 120.037 120.200 0.086 0.000 2.153 353 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 353 E C 1.931 178.584 176.600 0.088 0.000 0.988 353 E CA 0.970 57.439 56.400 0.115 0.000 0.811 353 E CB -0.077 29.667 29.700 0.073 0.000 0.746 353 E HN 0.442 nan 8.360 nan 0.000 0.466 354 A N 1.513 124.368 122.820 0.058 0.000 1.877 354 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 354 A C 2.234 179.852 177.584 0.057 0.000 1.186 354 A CA 1.022 53.084 52.037 0.040 0.000 0.620 354 A CB -0.622 18.392 19.000 0.024 0.000 0.822 354 A HN 0.115 nan 8.150 nan 0.000 0.443 355 L N -1.640 119.626 121.223 0.072 0.000 2.056 355 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 355 L C 2.619 179.568 176.870 0.132 0.000 1.078 355 L CA 1.700 56.587 54.840 0.079 0.000 0.749 355 L CB -0.716 41.381 42.059 0.064 0.000 0.901 355 L HN 0.651 nan 8.230 nan 0.000 0.433 356 H N -0.179 118.904 119.070 0.022 0.000 2.319 356 H HA -0.244 4.312 4.556 -0.000 0.000 0.299 356 H C 2.273 177.620 175.328 0.031 0.000 1.092 356 H CA 1.616 57.678 56.048 0.025 0.000 1.302 356 H CB 0.436 30.210 29.762 0.020 0.000 1.373 356 H HN 0.248 nan 8.280 nan 0.000 0.497 357 E N 0.696 120.905 120.200 0.015 0.000 2.051 357 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 357 E C 2.284 178.890 176.600 0.010 0.000 0.991 357 E CA 1.354 57.718 56.400 -0.060 0.000 0.799 357 E CB -0.386 29.293 29.700 -0.035 0.000 0.748 357 E HN 0.532 nan 8.360 nan 0.000 0.449 358 A N 0.509 123.359 122.820 0.050 0.000 1.908 358 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 358 A C 2.210 179.862 177.584 0.113 0.000 1.181 358 A CA 1.686 53.766 52.037 0.072 0.000 0.627 358 A CB -0.903 18.134 19.000 0.062 0.000 0.818 358 A HN 0.406 nan 8.150 nan 0.000 0.445 359 L N -0.257 121.040 121.223 0.124 0.000 2.046 359 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 359 L C 2.277 179.254 176.870 0.178 0.000 1.077 359 L CA 1.723 56.664 54.840 0.169 0.000 0.747 359 L CB -0.518 41.647 42.059 0.176 0.000 0.896 359 L HN 0.413 nan 8.230 nan 0.000 0.432 360 L N -0.790 120.493 121.223 0.101 0.000 2.017 360 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 360 L C 2.568 179.466 176.870 0.046 0.000 1.073 360 L CA 1.544 56.413 54.840 0.047 0.000 0.745 360 L CB -0.641 41.389 42.059 -0.049 0.000 0.894 360 L HN 0.346 nan 8.230 nan 0.000 0.432 361 E N -0.663 119.568 120.200 0.052 0.000 2.058 361 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 361 E C 2.047 178.688 176.600 0.070 0.000 0.997 361 E CA 1.727 58.156 56.400 0.048 0.000 0.801 361 E CB -0.262 29.470 29.700 0.054 0.000 0.746 361 E HN 0.404 nan 8.360 nan 0.000 0.450 362 Y N 2.159 122.469 120.300 0.017 0.000 2.097 362 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 362 Y C 2.081 177.994 175.900 0.020 0.000 1.152 362 Y CA 1.705 59.818 58.100 0.022 0.000 1.136 362 Y CB -0.029 38.450 38.460 0.031 0.000 0.975 362 Y HN -0.065 nan 8.280 nan 0.000 0.498 363 E N 0.359 120.518 120.200 -0.068 0.000 2.265 363 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 363 E C 2.139 178.653 176.600 -0.143 0.000 0.996 363 E CA 0.907 57.222 56.400 -0.143 0.000 0.832 363 E CB -0.647 29.069 29.700 0.026 0.000 0.756 363 E HN 0.560 nan 8.360 nan 0.000 0.491 364 A N 1.571 124.334 122.820 -0.094 0.000 2.277 364 A HA 0.070 4.390 4.320 -0.000 0.000 0.208 364 A C 1.438 178.964 177.584 -0.096 0.000 1.202 364 A CA 0.743 52.738 52.037 -0.071 0.000 0.762 364 A CB -0.911 18.066 19.000 -0.039 0.000 0.770 364 A HN 0.191 nan 8.150 nan 0.000 0.487 375 R N 1.182 121.698 120.500 0.027 0.000 2.159 375 R HA -0.005 4.335 4.340 -0.000 0.000 0.237 375 R C 1.973 178.299 176.300 0.044 0.000 1.131 375 R CA 1.868 57.995 56.100 0.044 0.000 0.982 375 R CB -0.208 30.111 30.300 0.033 0.000 0.868 375 R HN 0.093 nan 8.270 nan 0.000 0.453 376 R N 0.348 120.866 120.500 0.029 0.000 2.064 376 R HA -0.097 4.243 4.340 -0.000 0.000 0.228 376 R C 2.238 178.556 176.300 0.031 0.000 1.144 376 R CA 1.419 57.534 56.100 0.025 0.000 0.932 376 R CB -0.559 29.750 30.300 0.015 0.000 0.833 376 R HN 0.021 nan 8.270 nan 0.000 0.429 377 R N 1.040 121.560 120.500 0.032 0.000 2.096 377 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 377 R C 1.989 178.324 176.300 0.059 0.000 1.127 377 R CA 1.765 57.890 56.100 0.042 0.000 0.968 377 R CB -0.767 29.557 30.300 0.041 0.000 0.861 377 R HN 0.289 nan 8.270 nan 0.000 0.440 378 A N -0.293 122.569 122.820 0.072 0.000 1.908 378 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 378 A C 2.412 180.039 177.584 0.071 0.000 1.181 378 A CA 1.734 53.827 52.037 0.094 0.000 0.627 378 A CB -1.447 17.628 19.000 0.126 0.000 0.818 378 A HN 0.546 nan 8.150 nan 0.000 0.445 379 G N -0.738 108.098 108.800 0.060 0.000 2.408 379 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 379 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 379 G C 1.729 176.643 174.900 0.023 0.000 1.150 379 G CA 0.788 45.911 45.100 0.038 0.000 0.776 379 G HN 0.581 nan 8.290 nan 0.000 0.542 380 R N -0.183 120.333 120.500 0.027 0.000 2.120 380 R HA 0.073 4.413 4.340 -0.000 0.000 0.234 380 R C 2.526 178.838 176.300 0.019 0.000 1.123 380 R CA 0.754 56.866 56.100 0.020 0.000 0.975 380 R CB -0.404 29.909 30.300 0.022 0.000 0.866 380 R HN 0.340 nan 8.270 nan 0.000 0.446 381 L N 0.496 121.735 121.223 0.027 0.000 2.027 381 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 381 L C 2.377 179.250 176.870 0.005 0.000 1.074 381 L CA 1.202 56.056 54.840 0.024 0.000 0.745 381 L CB -0.521 41.562 42.059 0.039 0.000 0.898 381 L HN 0.183 nan 8.230 nan 0.000 0.433 382 L N -0.290 120.931 121.223 -0.002 0.000 2.127 382 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 382 L C 2.416 179.272 176.870 -0.023 0.000 1.089 382 L CA 1.076 55.900 54.840 -0.027 0.000 0.757 382 L CB -0.502 41.527 42.059 -0.050 0.000 0.899 382 L HN 0.306 nan 8.230 nan 0.000 0.434 383 L N -0.055 121.162 121.223 -0.011 0.000 2.549 383 L HA -0.132 4.208 4.340 -0.000 0.000 0.229 383 L C 2.446 179.309 176.870 -0.011 0.000 1.158 383 L CA 1.277 56.110 54.840 -0.010 0.000 0.842 383 L CB -0.625 41.432 42.059 -0.003 0.000 0.952 383 L HN 0.462 nan 8.230 nan 0.000 0.452 384 T N -4.484 110.064 114.554 -0.011 0.000 3.065 384 T HA 0.075 4.425 4.350 -0.000 0.000 0.252 384 T C 1.704 176.392 174.700 -0.019 0.000 1.099 384 T CA -0.031 62.062 62.100 -0.012 0.000 1.063 384 T CB -0.040 68.824 68.868 -0.006 0.000 0.948 384 T HN 0.199 nan 8.240 nan 0.000 0.506 385 L N 0.870 122.078 121.223 -0.024 0.000 2.083 385 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 385 L C -0.449 176.402 176.870 -0.031 0.000 1.083 385 L CA 1.172 55.994 54.840 -0.031 0.000 0.752 385 L CB -1.495 40.542 42.059 -0.037 0.000 0.899 385 L HN 0.238 nan 8.230 nan 0.000 0.433 386 P HA -0.192 nan 4.420 nan 0.000 0.216 386 P C 1.757 179.042 177.300 -0.026 0.000 1.153 386 P CA 1.060 64.144 63.100 -0.026 0.000 0.848 386 P CB 0.080 31.768 31.700 -0.021 0.000 0.787 387 L N -0.848 120.360 121.223 -0.023 0.000 2.093 387 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 387 L C 2.059 178.911 176.870 -0.030 0.000 1.085 387 L CA 1.573 56.399 54.840 -0.023 0.000 0.755 387 L CB -1.520 40.528 42.059 -0.019 0.000 0.904 387 L HN -0.130 nan 8.230 nan 0.000 0.435 388 L N -0.035 121.167 121.223 -0.034 0.000 1.989 388 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 388 L C 2.736 179.572 176.870 -0.056 0.000 1.071 388 L CA 2.183 56.996 54.840 -0.045 0.000 0.749 388 L CB -0.830 41.201 42.059 -0.046 0.000 0.890 388 L HN 0.374 nan 8.230 nan 0.000 0.431 389 R N -0.891 119.578 120.500 -0.052 0.000 2.073 389 R HA -0.234 4.106 4.340 -0.000 0.000 0.234 389 R C 2.481 178.748 176.300 -0.055 0.000 1.134 389 R CA 1.952 58.017 56.100 -0.059 0.000 0.952 389 R CB -0.413 29.858 30.300 -0.048 0.000 0.850 389 R HN 0.665 nan 8.270 nan 0.000 0.433 390 Q N -0.530 119.246 119.800 -0.039 0.000 2.124 390 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 390 Q C 1.487 177.471 176.000 -0.027 0.000 0.977 390 Q CA 2.180 57.965 55.803 -0.030 0.000 0.850 390 Q CB 0.051 28.776 28.738 -0.022 0.000 0.901 390 Q HN 0.362 nan 8.270 nan 0.000 0.429 391 T N 0.483 115.018 114.554 -0.031 0.000 2.777 391 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 391 T C 1.794 176.475 174.700 -0.032 0.000 1.040 391 T CA 1.192 63.278 62.100 -0.023 0.000 1.141 391 T CB -0.385 68.466 68.868 -0.028 0.000 0.868 391 T HN 0.473 nan 8.240 nan 0.000 0.444 392 A N 1.425 124.203 122.820 -0.071 0.000 1.940 392 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 392 A C 2.612 180.138 177.584 -0.097 0.000 1.176 392 A CA 1.875 53.837 52.037 -0.124 0.000 0.631 392 A CB -1.360 17.529 19.000 -0.185 0.000 0.814 392 A HN 0.515 nan 8.150 nan 0.000 0.446 393 G N -0.306 108.454 108.800 -0.066 0.000 2.418 393 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 393 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 393 G C 1.680 176.586 174.900 0.009 0.000 1.158 393 G CA 1.101 46.177 45.100 -0.039 0.000 0.771 393 G HN 0.590 nan 8.290 nan 0.000 0.545 394 K N -0.074 120.341 120.400 0.025 0.000 2.097 394 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 394 K C 2.550 179.231 176.600 0.135 0.000 1.050 394 K CA 0.859 57.185 56.287 0.065 0.000 0.938 394 K CB -0.210 32.316 32.500 0.044 0.000 0.718 394 K HN 0.205 nan 8.250 nan 0.000 0.442 395 V N 2.055 122.056 119.914 0.145 0.000 2.407 395 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 395 V C 2.203 178.540 176.094 0.406 0.000 1.055 395 V CA 1.534 64.016 62.300 0.304 0.000 1.049 395 V CB -0.455 31.509 31.823 0.235 0.000 0.662 395 V HN 0.267 nan 8.190 nan 0.000 0.455 396 L N 0.197 121.540 121.223 0.200 0.000 1.994 396 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 396 L C 2.786 179.814 176.870 0.263 0.000 1.071 396 L CA 1.763 56.723 54.840 0.200 0.000 0.745 396 L CB -0.926 41.153 42.059 0.033 0.000 0.892 396 L HN 0.355 nan 8.230 nan 0.000 0.431 397 A N -0.762 122.166 122.820 0.180 0.000 1.978 397 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 397 A C 2.073 179.790 177.584 0.222 0.000 1.170 397 A CA 2.051 54.190 52.037 0.170 0.000 0.636 397 A CB -0.818 18.244 19.000 0.103 0.000 0.810 397 A HN 0.554 nan 8.150 nan 0.000 0.448 398 H N -1.621 117.533 119.070 0.139 0.000 2.276 398 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 398 H C 1.521 176.857 175.328 0.014 0.000 1.073 398 H CA 2.083 58.147 56.048 0.027 0.000 1.311 398 H CB -0.387 29.328 29.762 -0.078 0.000 1.379 398 H HN 0.410 nan 8.280 nan 0.000 0.494 399 F N -0.896 119.186 119.950 0.219 0.000 2.365 399 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 399 F C 2.023 177.895 175.800 0.119 0.000 1.090 399 F CA 0.869 58.990 58.000 0.203 0.000 1.408 399 F CB -0.486 38.808 39.000 0.491 0.000 1.060 399 F HN 0.271 nan 8.300 nan 0.000 0.534 400 Y N 0.351 120.750 120.300 0.166 0.000 2.314 400 Y HA -0.006 4.543 4.550 -0.000 0.000 0.293 400 Y C 2.380 178.292 175.900 0.020 0.000 1.129 400 Y CA 1.381 59.526 58.100 0.074 0.000 1.201 400 Y CB -0.695 37.803 38.460 0.064 0.000 0.999 400 Y HN -0.023 nan 8.280 nan 0.000 0.541 401 G N -1.155 107.663 108.800 0.031 0.000 2.511 401 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 401 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 401 G C 1.499 176.306 174.900 -0.155 0.000 1.133 401 G CA 0.888 45.940 45.100 -0.080 0.000 0.792 401 G HN 0.323 nan 8.290 nan 0.000 0.539 402 V N 1.157 120.970 119.914 -0.168 0.000 2.809 402 V HA -0.077 4.043 4.120 -0.000 0.000 0.256 402 V C 2.613 178.685 176.094 -0.037 0.000 1.080 402 V CA 2.086 64.309 62.300 -0.128 0.000 1.102 402 V CB -0.108 31.658 31.823 -0.095 0.000 0.705 402 V HN 0.690 nan 8.190 nan 0.000 0.475 403 K N -0.040 120.319 120.400 -0.069 0.000 2.356 403 K HA 0.140 4.460 4.320 -0.000 0.000 0.195 403 K C 1.783 178.296 176.600 -0.145 0.000 1.037 403 K CA 0.636 56.873 56.287 -0.084 0.000 1.014 403 K CB -0.076 32.349 32.500 -0.125 0.000 0.815 403 K HN 0.339 nan 8.250 nan 0.000 0.507 404 L N 2.114 123.219 121.223 -0.196 0.000 2.395 404 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 404 L C 2.244 179.058 176.870 -0.093 0.000 1.130 404 L CA 0.994 55.735 54.840 -0.165 0.000 0.826 404 L CB -0.271 41.685 42.059 -0.171 0.000 0.941 404 L HN 0.442 nan 8.230 nan 0.000 0.451 405 E N -0.301 119.851 120.200 -0.080 0.000 2.371 405 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 405 E C 1.759 178.335 176.600 -0.041 0.000 1.012 405 E CA 0.735 57.103 56.400 -0.055 0.000 0.860 405 E CB 0.015 29.682 29.700 -0.055 0.000 0.811 405 E HN 0.287 nan 8.360 nan 0.000 0.502 406 G N 2.159 110.934 108.800 -0.042 0.000 2.530 406 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.247 406 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.247 406 G C 1.213 176.104 174.900 -0.014 0.000 1.067 406 G CA 1.014 46.097 45.100 -0.028 0.000 0.650 406 G HN 0.344 nan 8.290 nan 0.000 0.531 407 K N 0.190 120.582 120.400 -0.014 0.000 2.020 407 K HA 0.016 4.336 4.320 -0.000 0.000 0.212 407 K C 1.293 177.894 176.600 0.002 0.000 1.050 407 K CA 1.444 57.726 56.287 -0.008 0.000 0.929 407 K CB -0.284 32.209 32.500 -0.011 0.000 0.714 407 K HN 0.381 nan 8.250 nan 0.000 0.443 408 V N 4.591 124.512 119.914 0.011 0.000 2.508 408 V HA 0.059 4.179 4.120 -0.000 0.000 0.281 408 V C -1.806 174.318 176.094 0.051 0.000 1.041 408 V CA -1.358 60.962 62.300 0.034 0.000 1.016 408 V CB 0.644 32.501 31.823 0.057 0.000 0.984 408 V HN 0.230 nan 8.190 nan 0.000 0.478 409 P HA 0.543 nan 4.420 nan 0.000 0.279 409 P C -0.989 176.373 177.300 0.102 0.000 1.252 409 P CA -0.559 62.569 63.100 0.047 0.000 0.811 409 P CB 1.375 33.084 31.700 0.014 0.000 1.035 410 M N -0.809 118.863 119.600 0.121 0.000 2.389 410 M HA 0.357 4.837 4.480 -0.000 0.000 0.291 410 M C -1.010 175.425 176.300 0.226 0.000 1.128 410 M CA -0.883 54.566 55.300 0.248 0.000 0.942 410 M CB 1.088 33.926 32.600 0.397 0.000 1.783 410 M HN 0.136 nan 8.290 nan 0.000 0.501 411 H N 2.753 121.893 119.070 0.117 0.000 2.889 411 H HA 0.089 4.645 4.556 -0.000 0.000 0.383 411 H C 1.115 176.500 175.328 0.094 0.000 1.433 411 H CA 0.760 56.859 56.048 0.086 0.000 1.461 411 H CB 0.520 30.320 29.762 0.063 0.000 1.475 411 H HN 0.684 nan 8.280 nan 0.000 0.611 412 K N 0.884 121.390 120.400 0.177 0.000 2.001 412 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 412 K C 1.956 178.601 176.600 0.075 0.000 1.048 412 K CA 1.225 57.568 56.287 0.092 0.000 0.932 412 K CB -0.916 31.618 32.500 0.056 0.000 0.715 412 K HN 0.449 nan 8.250 nan 0.000 0.437 413 L N 0.923 122.196 121.223 0.084 0.000 1.970 413 L HA -0.106 4.233 4.340 -0.000 0.000 0.212 413 L C 2.512 179.373 176.870 -0.016 0.000 1.071 413 L CA 1.807 56.653 54.840 0.010 0.000 0.751 413 L CB -1.102 40.955 42.059 -0.004 0.000 0.889 413 L HN 0.209 nan 8.230 nan 0.000 0.432 414 F N -0.306 119.580 119.950 -0.107 0.000 2.091 414 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 414 F C 2.185 177.965 175.800 -0.034 0.000 1.103 414 F CA 1.921 59.846 58.000 -0.124 0.000 1.228 414 F CB -0.582 38.414 39.000 -0.007 0.000 0.984 414 F HN 0.105 nan 8.300 nan 0.000 0.477 415 L N -0.128 121.062 121.223 -0.055 0.000 2.046 415 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 415 L C 2.574 179.390 176.870 -0.090 0.000 1.077 415 L CA 1.935 56.706 54.840 -0.115 0.000 0.747 415 L CB -0.776 41.281 42.059 -0.004 0.000 0.896 415 L HN 0.234 nan 8.230 nan 0.000 0.432 416 E N -0.087 120.074 120.200 -0.065 0.000 2.051 416 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 416 E C 2.327 178.884 176.600 -0.072 0.000 0.991 416 E CA 1.175 57.546 56.400 -0.048 0.000 0.799 416 E CB 0.110 29.783 29.700 -0.046 0.000 0.748 416 E HN 0.301 nan 8.360 nan 0.000 0.449 417 M N 0.403 119.885 119.600 -0.198 0.000 2.213 417 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 417 M C 2.363 178.715 176.300 0.088 0.000 1.062 417 M CA 1.075 56.208 55.300 -0.278 0.000 1.105 417 M CB -0.807 31.163 32.600 -1.050 0.000 1.385 417 M HN 0.234 nan 8.290 nan 0.000 0.417 418 L N -0.249 120.993 121.223 0.031 0.000 2.046 418 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 418 L C 2.152 179.157 176.870 0.225 0.000 1.077 418 L CA 1.296 56.254 54.840 0.197 0.000 0.747 418 L CB -0.442 41.625 42.059 0.013 0.000 0.896 418 L HN 0.363 nan 8.230 nan 0.000 0.432 419 E N -0.080 120.232 120.200 0.186 0.000 2.435 419 E HA 0.066 4.416 4.350 -0.000 0.000 0.195 419 E C 0.885 177.546 176.600 0.102 0.000 1.029 419 E CA 0.138 56.646 56.400 0.180 0.000 0.865 419 E CB 0.154 29.972 29.700 0.197 0.000 0.833 419 E HN 0.443 nan 8.360 nan 0.000 0.510 420 A N 0.000 122.888 122.820 0.114 0.000 2.254 420 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 420 A CA 0.000 52.107 52.037 0.116 0.000 0.836 420 A CB 0.000 19.065 19.000 0.108 0.000 0.831 420 A HN 0.000 nan 8.150 nan 0.000 0.486