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 1tzd_1_A DATA FIRST_RESID 203 DATA SEQUENCE GLILKRSSEP EHYCXVRLXA DVLRGCVPAF HGVVXXXXXX XLQLQDLLDG DATA SEQUENCE FDGPCVLDCK XGVRTYLEEE LTKARERPKL RKDXYKKXLA VDPEAPTEEE DATA SEQUENCE HAXXXXXXPR YXQWREGISS STTLGFRIEG IKKADGSCST DFKTTRSREQ DATA SEQUENCE VTRVFEEFXQ GDAEVLKRYL NRLQQIRDTL EISDFFRRHE VIGSSLLFVH DATA SEQUENCE DHCHRAGVWL IDFGKTTPLP NGQILDHRRP WEEGNREDGY LLGLDNLIGI DATA SEQUENCE LANLAE 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 203 G HA2 0.000 nan 3.960 nan 0.000 0.244 203 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 203 G C 0.000 174.878 174.900 -0.037 0.000 0.946 203 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 204 L N 1.671 122.874 121.223 -0.034 0.000 2.251 204 L HA 0.748 5.074 4.340 -0.024 0.000 0.244 204 L C -0.719 176.147 176.870 -0.007 0.000 1.095 204 L CA -1.433 53.391 54.840 -0.027 0.000 0.910 204 L CB 2.324 44.350 42.059 -0.054 0.000 1.516 204 L HN 0.209 nan 8.230 nan 0.000 0.429 205 I N 1.441 122.018 120.570 0.012 0.000 2.775 205 I HA 0.349 4.504 4.170 -0.024 0.000 0.295 205 I C -1.368 174.777 176.117 0.047 0.000 1.287 205 I CA -0.309 61.004 61.300 0.022 0.000 1.029 205 I CB 2.214 40.221 38.000 0.013 0.000 1.282 205 I HN 0.261 nan 8.210 nan 0.000 0.426 206 L N 5.035 126.285 121.223 0.045 0.000 2.298 206 L HA 0.462 4.787 4.340 -0.024 0.000 0.284 206 L C 1.052 177.960 176.870 0.063 0.000 1.013 206 L CA -0.174 54.706 54.840 0.065 0.000 0.824 206 L CB 1.275 43.368 42.059 0.056 0.000 1.221 206 L HN 0.598 nan 8.230 nan 0.000 0.418 207 K N 2.744 123.192 120.400 0.080 0.000 1.993 207 K HA 0.144 4.449 4.320 -0.024 0.000 0.222 207 K C 0.171 176.810 176.600 0.064 0.000 1.021 207 K CA 0.959 57.288 56.287 0.070 0.000 1.023 207 K CB 0.174 32.721 32.500 0.078 0.000 0.799 207 K HN 0.588 nan 8.250 nan 0.000 0.444 208 R N 0.119 120.663 120.500 0.073 0.000 2.934 208 R HA -0.008 4.318 4.340 -0.024 0.000 0.291 208 R C -1.745 174.601 176.300 0.077 0.000 0.773 208 R CA 0.052 56.191 56.100 0.065 0.000 0.894 208 R CB -0.486 29.845 30.300 0.051 0.000 1.464 208 R HN 0.315 nan 8.270 nan 0.000 0.363 209 S N 2.383 118.140 115.700 0.094 0.000 2.544 209 S HA 0.270 4.725 4.470 -0.024 0.000 0.290 209 S C 0.240 174.894 174.600 0.091 0.000 1.276 209 S CA 0.623 58.891 58.200 0.114 0.000 1.075 209 S CB 0.427 63.717 63.200 0.149 0.000 0.849 209 S HN 0.646 nan 8.310 nan 0.000 0.494 210 S N 3.278 119.040 115.700 0.103 0.000 2.759 210 S HA 0.563 5.018 4.470 -0.024 0.000 0.310 210 S C 0.569 175.236 174.600 0.111 0.000 1.123 210 S CA -0.668 57.585 58.200 0.089 0.000 0.959 210 S CB 1.275 64.528 63.200 0.089 0.000 1.172 210 S HN 0.697 nan 8.310 nan 0.000 0.539 211 E N 0.579 120.838 120.200 0.098 0.000 2.099 211 E HA 0.243 4.579 4.350 -0.024 0.000 0.191 211 E C -1.319 175.393 176.600 0.187 0.000 0.962 211 E CA 0.386 56.855 56.400 0.116 0.000 0.826 211 E CB -1.370 28.365 29.700 0.057 0.000 0.788 211 E HN 0.510 nan 8.360 nan 0.000 0.461 212 P HA -0.075 nan 4.420 nan 0.000 0.228 212 P C 0.548 178.030 177.300 0.303 0.000 1.151 212 P CA 1.187 64.431 63.100 0.241 0.000 0.770 212 P CB 0.141 31.952 31.700 0.185 0.000 0.786 213 E N -1.728 118.608 120.200 0.227 0.000 2.162 213 E HA -0.137 4.198 4.350 -0.024 0.000 0.193 213 E C 1.985 178.608 176.600 0.038 0.000 0.953 213 E CA 0.057 56.561 56.400 0.173 0.000 0.849 213 E CB -0.339 29.455 29.700 0.156 0.000 0.810 213 E HN 0.184 nan 8.360 nan 0.000 0.470 214 H N 0.327 119.388 119.070 -0.014 0.000 2.253 214 H HA -0.244 4.297 4.556 -0.024 0.000 0.296 214 H C 2.024 177.276 175.328 -0.127 0.000 1.067 214 H CA 2.300 58.278 56.048 -0.117 0.000 1.245 214 H CB -0.854 28.915 29.762 0.011 0.000 1.364 214 H HN 0.298 nan 8.280 nan 0.000 0.494 215 Y N 1.891 122.323 120.300 0.221 0.000 2.002 215 Y HA -0.246 4.289 4.550 -0.025 0.000 0.268 215 Y C 2.130 178.009 175.900 -0.035 0.000 1.177 215 Y CA 1.211 59.389 58.100 0.129 0.000 1.111 215 Y CB -1.120 37.433 38.460 0.155 0.000 0.952 215 Y HN 0.309 nan 8.280 nan 0.000 0.491 219 R N -0.030 120.192 120.500 -0.463 0.000 2.146 219 R HA 0.365 4.691 4.340 -0.024 0.000 0.206 219 R C 0.925 176.909 176.300 -0.526 0.000 1.049 219 R CA 0.305 56.158 56.100 -0.411 0.000 1.029 219 R CB 0.273 30.337 30.300 -0.392 0.000 0.949 219 R HN 0.311 nan 8.270 nan 0.000 0.471 223 D N -0.673 119.635 120.400 -0.154 0.000 2.387 223 D HA 0.419 5.045 4.640 -0.024 0.000 0.255 223 D C 1.626 177.872 176.300 -0.091 0.000 1.081 223 D CA 0.566 54.500 54.000 -0.109 0.000 0.994 223 D CB 1.728 42.426 40.800 -0.170 0.000 1.127 223 D HN 0.435 nan 8.370 nan 0.000 0.513 224 V N 0.124 120.007 119.914 -0.051 0.000 3.241 224 V HA 0.009 4.114 4.120 -0.024 0.000 0.269 224 V C 1.651 177.703 176.094 -0.071 0.000 1.151 224 V CA 1.035 63.307 62.300 -0.047 0.000 1.158 224 V CB -0.994 30.815 31.823 -0.023 0.000 0.764 224 V HN 0.515 nan 8.190 nan 0.000 0.508 225 L N 0.774 121.935 121.223 -0.103 0.000 2.599 225 L HA 0.092 4.418 4.340 -0.024 0.000 0.230 225 L C 2.819 179.618 176.870 -0.119 0.000 1.141 225 L CA 0.710 55.476 54.840 -0.123 0.000 0.877 225 L CB -0.379 41.584 42.059 -0.160 0.000 1.009 225 L HN 0.437 nan 8.230 nan 0.000 0.447 226 R N 0.123 120.550 120.500 -0.122 0.000 2.119 226 R HA -0.175 4.150 4.340 -0.024 0.000 0.246 226 R C 1.998 178.280 176.300 -0.030 0.000 1.146 226 R CA 1.715 57.756 56.100 -0.100 0.000 0.962 226 R CB -1.297 28.949 30.300 -0.091 0.000 0.863 226 R HN 0.239 nan 8.270 nan 0.000 0.442 227 G N 0.211 109.000 108.800 -0.018 0.000 2.650 227 G HA2 -0.126 3.820 3.960 -0.024 0.000 0.214 227 G HA3 -0.126 3.820 3.960 -0.024 0.000 0.214 227 G C 0.935 175.869 174.900 0.057 0.000 1.136 227 G CA 0.484 45.599 45.100 0.025 0.000 0.789 227 G HN 0.450 nan 8.290 nan 0.000 0.536 228 C N 0.494 119.810 119.300 0.028 0.000 2.697 228 C HA 0.474 4.920 4.460 -0.024 0.000 0.267 228 C C 0.982 176.104 174.990 0.220 0.000 1.278 228 C CA -0.346 58.696 59.018 0.040 0.000 1.708 228 C CB -1.631 26.081 27.740 -0.046 0.000 1.860 228 C HN 0.301 nan 8.230 nan 0.000 0.589 229 V N -3.595 116.471 119.914 0.254 0.000 3.160 229 V HA 0.690 4.795 4.120 -0.024 0.000 0.310 229 V C -3.204 172.997 176.094 0.179 0.000 1.181 229 V CA -2.676 59.780 62.300 0.260 0.000 1.047 229 V CB 1.021 32.920 31.823 0.127 0.000 1.068 229 V HN -0.204 nan 8.190 nan 0.000 0.441 230 P HA 0.336 nan 4.420 nan 0.000 0.268 230 P C -0.155 177.146 177.300 0.002 0.000 1.204 230 P CA 0.453 63.514 63.100 -0.065 0.000 0.768 230 P CB 0.380 32.038 31.700 -0.070 0.000 0.842 231 A N 3.789 126.608 122.820 -0.002 0.000 2.546 231 A HA 0.189 4.494 4.320 -0.024 0.000 0.243 231 A C -0.297 177.235 177.584 -0.087 0.000 1.063 231 A CA 0.154 52.150 52.037 -0.069 0.000 0.757 231 A CB -0.769 18.191 19.000 -0.067 0.000 0.991 231 A HN 0.502 nan 8.150 nan 0.000 0.503 232 F N 3.559 123.310 119.950 -0.332 0.000 2.408 232 F HA 0.420 4.933 4.527 -0.023 0.000 0.344 232 F C 0.143 175.679 175.800 -0.440 0.000 1.112 232 F CA -0.782 57.048 58.000 -0.283 0.000 1.096 232 F CB 0.889 39.740 39.000 -0.247 0.000 1.129 232 F HN 0.600 nan 8.300 nan 0.000 0.486 233 H N 5.641 124.296 119.070 -0.692 0.000 2.317 233 H HA 0.342 4.883 4.556 -0.024 0.000 0.231 233 H C 0.897 175.734 175.328 -0.818 0.000 1.442 233 H CA 0.183 55.856 56.048 -0.625 0.000 1.336 233 H CB 0.288 29.887 29.762 -0.271 0.000 1.533 233 H HN 0.967 nan 8.280 nan 0.000 0.522 234 G N 0.295 108.343 108.800 -1.254 0.000 2.668 234 G HA2 -0.303 3.643 3.960 -0.024 0.000 0.266 234 G HA3 -0.303 3.643 3.960 -0.024 0.000 0.266 234 G C 0.732 175.523 174.900 -0.181 0.000 1.328 234 G CA 0.057 44.780 45.100 -0.629 0.000 0.911 234 G HN 0.347 nan 8.290 nan 0.000 0.567 235 V N 0.941 120.915 119.914 0.100 0.000 3.444 235 V HA 0.151 4.257 4.120 -0.024 0.000 0.308 235 V C 1.832 177.991 176.094 0.108 0.000 1.371 235 V CA 0.569 62.998 62.300 0.214 0.000 1.141 235 V CB -0.208 31.784 31.823 0.281 0.000 1.037 235 V HN 0.706 nan 8.190 nan 0.000 0.433 245 Q N 3.956 123.921 119.800 0.274 0.000 2.431 245 Q HA 0.682 5.008 4.340 -0.024 0.000 0.249 245 Q C -1.476 174.654 176.000 0.217 0.000 1.025 245 Q CA -0.358 55.537 55.803 0.153 0.000 0.835 245 Q CB 1.102 29.871 28.738 0.052 0.000 1.207 245 Q HN 0.539 nan 8.270 nan 0.000 0.490 246 L N 1.359 122.700 121.223 0.197 0.000 2.335 246 L HA 0.489 4.815 4.340 -0.024 0.000 0.268 246 L C 0.016 176.972 176.870 0.144 0.000 1.016 246 L CA -1.088 53.871 54.840 0.199 0.000 0.805 246 L CB 1.445 43.588 42.059 0.140 0.000 1.311 246 L HN 0.564 nan 8.230 nan 0.000 0.456 247 Q N 0.881 120.747 119.800 0.111 0.000 2.293 247 Q HA 0.071 4.397 4.340 -0.024 0.000 0.251 247 Q C -1.118 174.852 176.000 -0.050 0.000 0.930 247 Q CA -0.556 55.275 55.803 0.046 0.000 0.893 247 Q CB 1.381 30.133 28.738 0.022 0.000 1.215 247 Q HN 0.485 nan 8.270 nan 0.000 0.425 248 D N 4.222 124.592 120.400 -0.050 0.000 2.393 248 D HA 0.090 4.716 4.640 -0.024 0.000 0.232 248 D C 0.701 176.929 176.300 -0.121 0.000 1.192 248 D CA -0.105 53.853 54.000 -0.070 0.000 0.882 248 D CB 0.395 41.178 40.800 -0.028 0.000 1.038 248 D HN 0.660 nan 8.370 nan 0.000 0.499 249 L N 3.171 124.242 121.223 -0.254 0.000 2.642 249 L HA -0.071 4.255 4.340 -0.024 0.000 0.236 249 L C 1.548 178.340 176.870 -0.129 0.000 1.169 249 L CA 0.486 55.061 54.840 -0.441 0.000 0.851 249 L CB -0.246 41.329 42.059 -0.807 0.000 0.968 249 L HN 0.546 nan 8.230 nan 0.000 0.453 250 L N -1.327 119.885 121.223 -0.018 0.000 2.556 250 L HA 0.006 4.332 4.340 -0.024 0.000 0.226 250 L C 2.075 179.101 176.870 0.261 0.000 1.089 250 L CA 0.048 54.946 54.840 0.096 0.000 0.864 250 L CB -0.289 41.771 42.059 0.002 0.000 1.067 250 L HN 0.215 nan 8.230 nan 0.000 0.477 251 D N 1.537 122.029 120.400 0.153 0.000 2.172 251 D HA -0.206 4.420 4.640 -0.024 0.000 0.196 251 D C 1.723 178.105 176.300 0.137 0.000 0.999 251 D CA 1.742 55.813 54.000 0.118 0.000 0.856 251 D CB 0.272 41.105 40.800 0.056 0.000 0.934 251 D HN 0.356 nan 8.370 nan 0.000 0.453 252 G N -1.414 107.490 108.800 0.172 0.000 2.985 252 G HA2 0.091 4.037 3.960 -0.024 0.000 0.209 252 G HA3 0.091 4.037 3.960 -0.024 0.000 0.209 252 G C 0.237 175.023 174.900 -0.190 0.000 1.165 252 G CA -0.308 44.775 45.100 -0.028 0.000 0.776 252 G HN 0.076 nan 8.290 nan 0.000 0.541 253 F N -0.571 119.415 119.950 0.060 0.000 2.450 253 F HA 0.465 4.978 4.527 -0.024 0.000 0.328 253 F C 1.019 176.848 175.800 0.049 0.000 1.068 253 F CA -1.385 56.649 58.000 0.057 0.000 1.007 253 F CB 1.238 40.288 39.000 0.083 0.000 1.251 253 F HN -0.148 nan 8.300 nan 0.000 0.492 254 D N 0.621 121.157 120.400 0.226 0.000 2.296 254 D HA 0.107 4.732 4.640 -0.024 0.000 0.248 254 D C 0.786 177.218 176.300 0.220 0.000 1.162 254 D CA 0.818 54.937 54.000 0.198 0.000 0.956 254 D CB -0.331 40.613 40.800 0.240 0.000 1.011 254 D HN 0.556 nan 8.370 nan 0.000 0.404 255 G N 0.993 109.951 108.800 0.264 0.000 2.922 255 G HA2 0.479 4.424 3.960 -0.024 0.000 0.335 255 G HA3 0.479 4.424 3.960 -0.024 0.000 0.335 255 G C -2.556 172.431 174.900 0.145 0.000 1.016 255 G CA -1.037 44.161 45.100 0.163 0.000 1.306 255 G HN 0.101 nan 8.290 nan 0.000 0.465 256 P HA 0.101 nan 4.420 nan 0.000 0.261 256 P C -0.130 177.140 177.300 -0.051 0.000 1.183 256 P CA -0.092 63.009 63.100 0.003 0.000 0.761 256 P CB 0.645 32.324 31.700 -0.035 0.000 0.785 257 C N 4.486 123.687 119.300 -0.165 0.000 2.303 257 C HA 0.536 4.981 4.460 -0.024 0.000 0.326 257 C C 0.139 175.129 174.990 0.000 0.000 1.285 257 C CA -0.304 58.605 59.018 -0.181 0.000 1.675 257 C CB 0.522 27.847 27.740 -0.693 0.000 2.289 257 C HN 0.322 nan 8.230 nan 0.000 0.512 258 V N 4.954 124.998 119.914 0.218 0.000 2.735 258 V HA 0.616 4.722 4.120 -0.024 0.000 0.310 258 V C -0.555 175.552 176.094 0.022 0.000 1.061 258 V CA -0.595 61.818 62.300 0.188 0.000 0.913 258 V CB 1.922 33.770 31.823 0.042 0.000 1.005 258 V HN 0.758 nan 8.190 nan 0.000 0.428 259 L N 3.324 124.463 121.223 -0.141 0.000 2.441 259 L HA 0.596 4.922 4.340 -0.024 0.000 0.270 259 L C -1.128 175.641 176.870 -0.168 0.000 0.973 259 L CA -0.245 54.294 54.840 -0.501 0.000 0.842 259 L CB 1.637 42.933 42.059 -1.272 0.000 1.239 259 L HN 0.734 nan 8.230 nan 0.000 0.406 260 D N 4.555 124.854 120.400 -0.168 0.000 2.313 260 D HA 0.155 4.780 4.640 -0.024 0.000 0.239 260 D C -1.218 175.029 176.300 -0.089 0.000 1.142 260 D CA -0.055 53.907 54.000 -0.063 0.000 0.847 260 D CB 1.504 42.269 40.800 -0.058 0.000 1.082 260 D HN 0.511 nan 8.370 nan 0.000 0.480 261 C N 5.591 124.900 119.300 0.016 0.000 2.251 261 C HA 0.391 4.836 4.460 -0.024 0.000 0.323 261 C C 0.449 175.454 174.990 0.025 0.000 1.241 261 C CA -0.758 58.282 59.018 0.037 0.000 1.601 261 C CB -0.175 27.657 27.740 0.154 0.000 2.251 261 C HN 0.688 nan 8.230 nan 0.000 0.488 265 V N 0.346 120.229 119.914 -0.052 0.000 2.453 265 V HA 0.127 4.233 4.120 -0.024 0.000 0.247 265 V C 1.472 177.481 176.094 -0.142 0.000 1.048 265 V CA 2.011 64.274 62.300 -0.061 0.000 1.049 265 V CB -0.195 31.632 31.823 0.007 0.000 0.672 265 V HN 0.706 nan 8.190 nan 0.000 0.457 266 R N 0.059 120.402 120.500 -0.261 0.000 2.562 266 R HA 0.332 4.658 4.340 -0.024 0.000 0.298 266 R C 0.340 176.373 176.300 -0.445 0.000 0.961 266 R CA 0.359 56.151 56.100 -0.513 0.000 0.881 266 R CB 1.748 31.478 30.300 -0.950 0.000 1.159 266 R HN 0.246 nan 8.270 nan 0.000 0.450 267 T N 0.291 114.605 114.554 -0.400 0.000 3.174 267 T HA 0.237 4.572 4.350 -0.024 0.000 0.269 267 T C -0.576 174.062 174.700 -0.104 0.000 1.017 267 T CA -0.373 61.616 62.100 -0.186 0.000 0.899 267 T CB -0.407 68.427 68.868 -0.056 0.000 1.077 267 T HN 0.534 nan 8.240 nan 0.000 0.552 268 Y N -0.799 119.422 120.300 -0.131 0.000 2.524 268 Y HA 0.720 5.254 4.550 -0.026 0.000 0.347 268 Y C -0.855 174.975 175.900 -0.116 0.000 1.005 268 Y CA -2.312 55.734 58.100 -0.090 0.000 1.025 268 Y CB 0.945 39.364 38.460 -0.069 0.000 1.275 268 Y HN -0.107 nan 8.280 nan 0.000 0.460 269 L N 3.189 124.448 121.223 0.061 0.000 2.455 269 L HA 0.100 4.425 4.340 -0.024 0.000 0.272 269 L C 1.692 178.622 176.870 0.101 0.000 1.174 269 L CA 0.266 55.120 54.840 0.024 0.000 0.869 269 L CB 0.940 43.036 42.059 0.063 0.000 1.130 269 L HN 0.946 nan 8.230 nan 0.000 0.474 270 E N 2.193 122.414 120.200 0.035 0.000 2.171 270 E HA -0.243 4.093 4.350 -0.024 0.000 0.197 270 E C 1.376 178.083 176.600 0.178 0.000 0.997 270 E CA 1.669 58.168 56.400 0.165 0.000 0.810 270 E CB 0.266 30.091 29.700 0.209 0.000 0.738 270 E HN 0.720 nan 8.360 nan 0.000 0.467 271 E N 0.147 120.418 120.200 0.118 0.000 2.150 271 E HA -0.173 4.163 4.350 -0.024 0.000 0.193 271 E C 1.838 178.497 176.600 0.098 0.000 0.985 271 E CA 0.946 57.403 56.400 0.095 0.000 0.814 271 E CB -0.032 29.707 29.700 0.065 0.000 0.752 271 E HN 0.389 nan 8.360 nan 0.000 0.466 272 E N 0.490 120.761 120.200 0.118 0.000 2.347 272 E HA -0.131 4.204 4.350 -0.024 0.000 0.196 272 E C 1.890 178.545 176.600 0.091 0.000 1.008 272 E CA 0.252 56.714 56.400 0.103 0.000 0.852 272 E CB 0.092 29.865 29.700 0.121 0.000 0.783 272 E HN 0.111 nan 8.360 nan 0.000 0.505 273 L N 0.472 121.777 121.223 0.137 0.000 2.162 273 L HA -0.061 4.265 4.340 -0.024 0.000 0.205 273 L C 2.097 179.024 176.870 0.095 0.000 1.086 273 L CA 1.624 56.529 54.840 0.108 0.000 0.778 273 L CB -0.347 41.846 42.059 0.223 0.000 0.928 273 L HN -0.039 nan 8.230 nan 0.000 0.446 274 T N -0.186 114.431 114.554 0.106 0.000 2.639 274 T HA -0.188 4.148 4.350 -0.024 0.000 0.261 274 T C 1.751 176.485 174.700 0.056 0.000 1.053 274 T CA 1.661 63.809 62.100 0.080 0.000 1.158 274 T CB -0.237 68.677 68.868 0.076 0.000 0.863 274 T HN 0.275 nan 8.240 nan 0.000 0.413 275 K N 1.312 121.743 120.400 0.053 0.000 2.362 275 K HA -0.018 4.287 4.320 -0.024 0.000 0.202 275 K C 2.205 178.825 176.600 0.034 0.000 1.045 275 K CA 1.004 57.315 56.287 0.040 0.000 0.936 275 K CB -0.175 32.348 32.500 0.039 0.000 0.747 275 K HN 0.317 nan 8.250 nan 0.000 0.467 276 A N 0.840 123.681 122.820 0.036 0.000 2.147 276 A HA 0.029 4.334 4.320 -0.024 0.000 0.211 276 A C 1.817 179.417 177.584 0.026 0.000 1.160 276 A CA 0.141 52.193 52.037 0.026 0.000 0.781 276 A CB 0.015 19.023 19.000 0.014 0.000 0.842 276 A HN 0.137 nan 8.150 nan 0.000 0.475 277 R N -0.056 120.464 120.500 0.033 0.000 2.120 277 R HA -0.118 4.207 4.340 -0.024 0.000 0.234 277 R C 1.469 177.785 176.300 0.025 0.000 1.123 277 R CA 1.636 57.756 56.100 0.032 0.000 0.975 277 R CB -0.052 30.272 30.300 0.039 0.000 0.866 277 R HN 0.558 nan 8.270 nan 0.000 0.446 278 E N 0.111 120.325 120.200 0.024 0.000 2.156 278 E HA 0.079 4.415 4.350 -0.024 0.000 0.225 278 E C 0.178 176.789 176.600 0.018 0.000 0.906 278 E CA 0.252 56.664 56.400 0.019 0.000 0.988 278 E CB -0.056 29.655 29.700 0.018 0.000 1.151 278 E HN 0.030 nan 8.360 nan 0.000 0.504 279 R N 1.488 121.998 120.500 0.016 0.000 2.585 279 R HA 0.150 4.476 4.340 -0.024 0.000 0.275 279 R C -2.190 174.118 176.300 0.015 0.000 1.018 279 R CA -0.847 55.261 56.100 0.014 0.000 1.072 279 R CB -0.334 29.972 30.300 0.011 0.000 0.953 279 R HN 0.106 nan 8.270 nan 0.000 0.419 280 P HA 0.122 nan 4.420 nan 0.000 0.285 280 P C -0.529 176.773 177.300 0.003 0.000 1.259 280 P CA -0.233 62.877 63.100 0.016 0.000 0.794 280 P CB 0.964 32.676 31.700 0.021 0.000 0.940 281 K N 2.781 123.180 120.400 -0.002 0.000 2.814 281 K HA 0.199 4.505 4.320 -0.024 0.000 0.213 281 K C -0.211 176.342 176.600 -0.078 0.000 1.113 281 K CA -0.487 55.784 56.287 -0.027 0.000 1.145 281 K CB -0.134 32.357 32.500 -0.014 0.000 0.948 281 K HN 0.380 nan 8.250 nan 0.000 0.464 282 L N 2.308 123.481 121.223 -0.084 0.000 2.774 282 L HA -0.055 4.271 4.340 -0.024 0.000 0.284 282 L C 0.567 177.273 176.870 -0.273 0.000 1.149 282 L CA 0.914 55.639 54.840 -0.193 0.000 1.069 282 L CB -0.500 41.510 42.059 -0.082 0.000 1.407 282 L HN -0.080 nan 8.230 nan 0.000 0.460 283 R N 2.928 123.184 120.500 -0.407 0.000 2.254 283 R HA 0.302 4.627 4.340 -0.024 0.000 0.318 283 R C -0.030 175.969 176.300 -0.502 0.000 1.031 283 R CA -0.659 55.236 56.100 -0.342 0.000 0.905 283 R CB 0.990 31.108 30.300 -0.305 0.000 1.050 283 R HN 0.271 nan 8.270 nan 0.000 0.456 284 K N 4.097 124.312 120.400 -0.308 0.000 2.347 284 K HA 0.114 4.420 4.320 -0.024 0.000 0.262 284 K C -1.243 175.255 176.600 -0.171 0.000 1.052 284 K CA -0.255 55.888 56.287 -0.240 0.000 0.946 284 K CB 0.419 32.854 32.500 -0.108 0.000 1.220 284 K HN 0.727 nan 8.250 nan 0.000 0.450 288 K N 1.676 122.078 120.400 0.003 0.000 2.262 288 K HA 0.102 4.408 4.320 -0.024 0.000 0.200 288 K C 0.688 177.284 176.600 -0.007 0.000 1.049 288 K CA 0.462 56.740 56.287 -0.014 0.000 0.979 288 K CB 0.382 32.867 32.500 -0.026 0.000 0.773 288 K HN 0.070 nan 8.250 nan 0.000 0.474 292 A N -0.216 122.607 122.820 0.004 0.000 2.259 292 A HA 0.156 4.462 4.320 -0.024 0.000 0.212 292 A C 1.570 179.197 177.584 0.071 0.000 1.178 292 A CA 1.856 53.912 52.037 0.032 0.000 0.734 292 A CB -0.600 18.420 19.000 0.033 0.000 0.774 292 A HN 0.297 nan 8.150 nan 0.000 0.481 293 V N -0.938 119.043 119.914 0.112 0.000 3.151 293 V HA 0.187 4.292 4.120 -0.024 0.000 0.241 293 V C 0.152 176.347 176.094 0.168 0.000 1.173 293 V CA 1.080 63.495 62.300 0.192 0.000 1.154 293 V CB 0.299 32.376 31.823 0.424 0.000 0.898 293 V HN 0.717 nan 8.190 nan 0.000 0.473 294 D N -1.420 119.051 120.400 0.118 0.000 2.751 294 D HA 0.218 4.843 4.640 -0.024 0.000 0.236 294 D C -3.082 173.213 176.300 -0.009 0.000 1.196 294 D CA -0.853 53.196 54.000 0.082 0.000 0.741 294 D CB 1.578 42.480 40.800 0.171 0.000 1.474 294 D HN -0.167 nan 8.370 nan 0.000 0.452 295 P HA 0.168 nan 4.420 nan 0.000 0.231 295 P C -0.073 177.185 177.300 -0.070 0.000 1.756 295 P CA 0.316 63.380 63.100 -0.059 0.000 0.990 295 P CB 0.055 31.731 31.700 -0.039 0.000 1.973 296 E N 1.047 121.182 120.200 -0.109 0.000 2.340 296 E HA 0.075 4.411 4.350 -0.024 0.000 0.194 296 E C 0.540 177.038 176.600 -0.171 0.000 0.996 296 E CA -0.141 56.204 56.400 -0.092 0.000 0.869 296 E CB 0.080 29.770 29.700 -0.016 0.000 0.835 296 E HN 0.215 nan 8.360 nan 0.000 0.493 297 A N 2.680 125.341 122.820 -0.264 0.000 2.587 297 A HA 0.085 4.390 4.320 -0.024 0.000 0.235 297 A C -2.117 175.317 177.584 -0.250 0.000 1.044 297 A CA -0.720 51.130 52.037 -0.311 0.000 0.754 297 A CB -0.237 18.563 19.000 -0.334 0.000 0.968 297 A HN 0.200 nan 8.150 nan 0.000 0.509 298 P HA 0.234 nan 4.420 nan 0.000 0.274 298 P C 1.090 178.249 177.300 -0.235 0.000 1.246 298 P CA -0.240 62.742 63.100 -0.196 0.000 0.795 298 P CB 0.400 32.000 31.700 -0.166 0.000 1.006 299 T N -0.746 113.696 114.554 -0.187 0.000 2.881 299 T HA -0.135 4.201 4.350 -0.024 0.000 0.270 299 T C 1.261 175.808 174.700 -0.256 0.000 1.068 299 T CA 1.443 63.391 62.100 -0.253 0.000 1.131 299 T CB -0.296 68.542 68.868 -0.049 0.000 0.871 299 T HN 0.426 nan 8.240 nan 0.000 0.479 300 E N 1.108 121.227 120.200 -0.134 0.000 2.072 300 E HA -0.030 4.305 4.350 -0.024 0.000 0.190 300 E C 2.320 178.844 176.600 -0.128 0.000 0.982 300 E CA 0.793 57.151 56.400 -0.071 0.000 0.803 300 E CB -0.199 29.471 29.700 -0.049 0.000 0.755 300 E HN 0.377 nan 8.360 nan 0.000 0.453 301 E N 0.392 120.450 120.200 -0.235 0.000 2.072 301 E HA -0.164 4.172 4.350 -0.024 0.000 0.191 301 E C 1.885 178.315 176.600 -0.282 0.000 0.985 301 E CA 1.027 57.218 56.400 -0.348 0.000 0.801 301 E CB -0.089 29.241 29.700 -0.618 0.000 0.750 301 E HN 0.132 nan 8.360 nan 0.000 0.452 302 E N -0.476 119.509 120.200 -0.358 0.000 2.130 302 E HA -0.208 4.127 4.350 -0.024 0.000 0.196 302 E C 1.389 177.811 176.600 -0.298 0.000 0.998 302 E CA 1.443 57.611 56.400 -0.386 0.000 0.806 302 E CB -0.005 29.347 29.700 -0.580 0.000 0.738 302 E HN 0.409 nan 8.360 nan 0.000 0.459 303 H N -1.319 117.728 119.070 -0.039 0.000 2.592 303 H HA 0.408 4.950 4.556 -0.024 0.000 0.265 303 H C 0.548 175.877 175.328 0.001 0.000 0.955 303 H CA 0.573 56.611 56.048 -0.017 0.000 1.175 303 H CB -0.142 29.608 29.762 -0.020 0.000 1.433 303 H HN 0.157 nan 8.280 nan 0.000 0.537 312 R N -0.224 120.255 120.500 -0.035 0.000 2.103 312 R HA -0.105 4.221 4.340 -0.024 0.000 0.242 312 R C 0.991 177.399 176.300 0.180 0.000 1.142 312 R CA 1.135 57.269 56.100 0.055 0.000 0.960 312 R CB -0.592 29.750 30.300 0.069 0.000 0.858 312 R HN 0.344 nan 8.270 nan 0.000 0.439 316 W N 3.049 124.310 121.300 -0.066 0.000 2.481 316 W HA 0.184 4.828 4.660 -0.025 0.000 0.293 316 W C 2.147 178.589 176.519 -0.130 0.000 1.201 316 W CA 1.761 59.064 57.345 -0.070 0.000 1.328 316 W CB 0.273 29.711 29.460 -0.037 0.000 1.112 316 W HN 0.138 nan 8.180 nan 0.000 0.546 317 R N 1.217 121.520 120.500 -0.327 0.000 2.081 317 R HA -0.166 4.160 4.340 -0.024 0.000 0.235 317 R C 1.911 177.960 176.300 -0.419 0.000 1.131 317 R CA 2.395 58.143 56.100 -0.586 0.000 0.960 317 R CB -0.768 29.214 30.300 -0.529 0.000 0.856 317 R HN 0.339 nan 8.270 nan 0.000 0.436 318 E N -1.081 118.974 120.200 -0.241 0.000 2.160 318 E HA -0.119 4.217 4.350 -0.024 0.000 0.195 318 E C 1.836 178.322 176.600 -0.191 0.000 0.991 318 E CA 1.168 57.463 56.400 -0.175 0.000 0.810 318 E CB -0.208 29.443 29.700 -0.082 0.000 0.742 318 E HN 0.635 nan 8.360 nan 0.000 0.466 319 G N 1.820 110.496 108.800 -0.207 0.000 2.408 319 G HA2 -0.163 3.783 3.960 -0.024 0.000 0.215 319 G HA3 -0.163 3.783 3.960 -0.024 0.000 0.215 319 G C 1.708 176.462 174.900 -0.243 0.000 1.156 319 G CA 0.562 45.554 45.100 -0.178 0.000 0.793 319 G HN 0.345 nan 8.290 nan 0.000 0.535 320 I N -1.554 118.771 120.570 -0.408 0.000 3.111 320 I HA 0.266 4.422 4.170 -0.024 0.000 0.272 320 I C 1.300 177.234 176.117 -0.305 0.000 1.268 320 I CA 0.125 61.188 61.300 -0.395 0.000 1.467 320 I CB 0.062 37.668 38.000 -0.656 0.000 1.087 320 I HN 0.085 nan 8.210 nan 0.000 0.467 321 S N 0.757 116.276 115.700 -0.301 0.000 2.748 321 S HA 0.382 4.838 4.470 -0.024 0.000 0.299 321 S C 1.166 175.632 174.600 -0.223 0.000 1.119 321 S CA -0.011 58.043 58.200 -0.243 0.000 0.997 321 S CB 1.374 64.428 63.200 -0.244 0.000 1.223 321 S HN 0.458 nan 8.310 nan 0.000 0.541 322 S N 0.328 115.882 115.700 -0.243 0.000 2.556 322 S HA 0.116 4.572 4.470 -0.024 0.000 0.216 322 S C 1.477 175.884 174.600 -0.323 0.000 0.970 322 S CA 0.379 58.400 58.200 -0.299 0.000 0.912 322 S CB -0.192 62.757 63.200 -0.418 0.000 0.790 322 S HN 0.457 nan 8.310 nan 0.000 0.504 323 S N 2.142 117.686 115.700 -0.260 0.000 2.400 323 S HA -0.098 4.358 4.470 -0.024 0.000 0.232 323 S C 1.802 176.306 174.600 -0.161 0.000 1.025 323 S CA 1.875 59.945 58.200 -0.217 0.000 0.993 323 S CB -0.685 62.416 63.200 -0.165 0.000 0.808 323 S HN 0.711 nan 8.310 nan 0.000 0.478 324 T N 1.705 116.180 114.554 -0.133 0.000 2.894 324 T HA -0.046 4.290 4.350 -0.024 0.000 0.258 324 T C 2.379 177.041 174.700 -0.063 0.000 1.043 324 T CA 1.582 63.638 62.100 -0.073 0.000 1.141 324 T CB -0.440 68.400 68.868 -0.045 0.000 0.873 324 T HN 0.739 nan 8.240 nan 0.000 0.449 325 T N 0.592 115.089 114.554 -0.094 0.000 2.978 325 T HA 0.198 4.534 4.350 -0.024 0.000 0.262 325 T C 0.582 175.237 174.700 -0.074 0.000 1.063 325 T CA 0.341 62.399 62.100 -0.070 0.000 1.140 325 T CB -0.379 68.445 68.868 -0.073 0.000 0.886 325 T HN 0.279 nan 8.240 nan 0.000 0.470 326 L N 1.175 122.311 121.223 -0.144 0.000 2.492 326 L HA 0.627 4.952 4.340 -0.024 0.000 0.258 326 L C 1.022 177.792 176.870 -0.167 0.000 1.028 326 L CA -1.146 53.623 54.840 -0.119 0.000 0.900 326 L CB 1.058 43.029 42.059 -0.146 0.000 1.191 326 L HN 0.117 nan 8.230 nan 0.000 0.459 327 G N 2.573 111.356 108.800 -0.029 0.000 3.286 327 G HA2 -0.110 3.836 3.960 -0.024 0.000 0.205 327 G HA3 -0.110 3.836 3.960 -0.024 0.000 0.205 327 G C -0.032 174.883 174.900 0.026 0.000 0.993 327 G CA 0.864 45.957 45.100 -0.012 0.000 1.524 327 G HN 0.617 nan 8.290 nan 0.000 0.567 328 F N -2.878 117.017 119.950 -0.091 0.000 2.779 328 F HA 0.841 5.354 4.527 -0.024 0.000 0.316 328 F C -0.832 174.909 175.800 -0.099 0.000 1.164 328 F CA -2.178 55.751 58.000 -0.118 0.000 0.924 328 F CB 1.498 40.435 39.000 -0.104 0.000 1.348 328 F HN 0.075 nan 8.300 nan 0.000 0.467 329 R N 2.570 123.101 120.500 0.052 0.000 2.579 329 R HA 0.498 4.824 4.340 -0.024 0.000 0.260 329 R C -1.802 174.492 176.300 -0.010 0.000 1.103 329 R CA -0.755 55.276 56.100 -0.114 0.000 0.942 329 R CB 1.977 32.182 30.300 -0.158 0.000 1.251 329 R HN 1.038 nan 8.270 nan 0.000 0.450 330 I N 2.109 122.615 120.570 -0.107 0.000 2.436 330 I HA 0.213 4.368 4.170 -0.024 0.000 0.289 330 I C 0.648 176.620 176.117 -0.242 0.000 1.083 330 I CA -0.363 60.767 61.300 -0.284 0.000 1.372 330 I CB 1.198 38.837 38.000 -0.602 0.000 1.408 330 I HN 0.601 nan 8.210 nan 0.000 0.516 331 E N 5.110 125.194 120.200 -0.193 0.000 2.140 331 E HA 0.228 4.563 4.350 -0.024 0.000 0.191 331 E C 0.871 177.454 176.600 -0.030 0.000 0.973 331 E CA 0.630 56.984 56.400 -0.076 0.000 0.829 331 E CB 0.533 30.201 29.700 -0.052 0.000 0.781 331 E HN 0.969 nan 8.360 nan 0.000 0.466 332 G N -0.044 108.639 108.800 -0.195 0.000 2.495 332 G HA2 0.576 4.522 3.960 -0.024 0.000 0.294 332 G HA3 0.576 4.522 3.960 -0.024 0.000 0.294 332 G C -1.474 173.277 174.900 -0.250 0.000 1.397 332 G CA -0.750 44.302 45.100 -0.080 0.000 0.790 332 G HN -0.009 nan 8.290 nan 0.000 0.486 333 I N -0.283 120.257 120.570 -0.050 0.000 2.913 333 I HA 0.523 4.678 4.170 -0.024 0.000 0.302 333 I C -0.859 175.285 176.117 0.046 0.000 1.246 333 I CA -0.848 60.400 61.300 -0.087 0.000 1.010 333 I CB 2.979 40.930 38.000 -0.082 0.000 1.259 333 I HN 0.528 nan 8.210 nan 0.000 0.434 334 K N 4.503 124.945 120.400 0.071 0.000 2.427 334 K HA 0.595 4.901 4.320 -0.024 0.000 0.252 334 K C -1.461 175.212 176.600 0.123 0.000 0.931 334 K CA -0.679 55.657 56.287 0.082 0.000 0.793 334 K CB 2.368 34.897 32.500 0.049 0.000 1.211 334 K HN 0.527 nan 8.250 nan 0.000 0.426 335 K N 1.083 121.540 120.400 0.096 0.000 2.288 335 K HA 0.433 4.739 4.320 -0.024 0.000 0.234 335 K C 0.826 177.452 176.600 0.043 0.000 1.037 335 K CA -0.304 56.034 56.287 0.085 0.000 0.914 335 K CB 1.308 33.862 32.500 0.090 0.000 1.197 335 K HN 0.665 nan 8.250 nan 0.000 0.471 336 A N 0.561 123.399 122.820 0.029 0.000 2.032 336 A HA -0.166 4.139 4.320 -0.024 0.000 0.221 336 A C 0.665 178.259 177.584 0.018 0.000 1.165 336 A CA 2.112 54.163 52.037 0.023 0.000 0.645 336 A CB -0.165 18.842 19.000 0.011 0.000 0.807 336 A HN 0.775 nan 8.150 nan 0.000 0.453 337 D N -3.635 116.778 120.400 0.022 0.000 4.610 337 D HA 0.011 4.637 4.640 -0.024 0.000 0.202 337 D C 0.450 176.765 176.300 0.024 0.000 1.379 337 D CA 0.701 54.713 54.000 0.019 0.000 0.941 337 D CB -0.841 39.963 40.800 0.007 0.000 1.336 337 D HN 0.204 nan 8.370 nan 0.000 0.931 338 G N 0.034 108.856 108.800 0.038 0.000 3.502 338 G HA2 0.370 4.316 3.960 -0.024 0.000 0.267 338 G HA3 0.370 4.316 3.960 -0.024 0.000 0.267 338 G C 0.723 175.649 174.900 0.043 0.000 1.090 338 G CA 0.845 45.970 45.100 0.042 0.000 0.795 338 G HN 0.378 nan 8.290 nan 0.000 0.535 339 S N -2.015 113.707 115.700 0.037 0.000 4.069 339 S HA -0.264 4.192 4.470 -0.024 0.000 0.626 339 S C 0.298 174.926 174.600 0.046 0.000 2.000 339 S CA 0.800 59.021 58.200 0.035 0.000 4.174 339 S CB -1.226 61.989 63.200 0.026 0.000 0.210 339 S HN 1.017 nan 8.310 nan 0.000 0.602 340 C N 0.716 120.043 119.300 0.045 0.000 3.241 340 C HA 0.889 5.334 4.460 -0.024 0.000 0.312 340 C C -0.208 174.818 174.990 0.060 0.000 1.350 340 C CA 0.033 59.087 59.018 0.059 0.000 1.415 340 C CB 1.313 29.082 27.740 0.047 0.000 1.770 340 C HN 1.060 nan 8.230 nan 0.000 0.466 341 S N -0.459 115.302 115.700 0.102 0.000 2.533 341 S HA 0.726 5.181 4.470 -0.024 0.000 0.271 341 S C -0.067 174.655 174.600 0.204 0.000 1.143 341 S CA 0.210 58.458 58.200 0.080 0.000 0.891 341 S CB 1.387 64.606 63.200 0.031 0.000 1.105 341 S HN 1.110 nan 8.310 nan 0.000 0.468 342 T N -0.222 114.374 114.554 0.069 0.000 3.231 342 T HA 0.275 4.611 4.350 -0.024 0.000 0.292 342 T C -0.153 174.540 174.700 -0.012 0.000 1.001 342 T CA -0.224 61.974 62.100 0.164 0.000 0.920 342 T CB -0.058 68.865 68.868 0.092 0.000 1.140 342 T HN 0.461 nan 8.240 nan 0.000 0.525 343 D N 1.205 121.349 120.400 -0.427 0.000 2.688 343 D HA 0.258 4.884 4.640 -0.024 0.000 0.228 343 D C -0.567 175.217 176.300 -0.859 0.000 1.116 343 D CA -0.815 52.870 54.000 -0.525 0.000 1.023 343 D CB -0.815 39.719 40.800 -0.444 0.000 1.100 343 D HN 0.467 nan 8.370 nan 0.000 0.487 344 F N 0.299 120.206 119.950 -0.072 0.000 2.815 344 F HA 0.232 4.745 4.527 -0.024 0.000 0.323 344 F C 1.753 177.487 175.800 -0.110 0.000 1.151 344 F CA -0.652 57.289 58.000 -0.098 0.000 1.191 344 F CB 0.524 39.448 39.000 -0.127 0.000 1.069 344 F HN -0.066 nan 8.300 nan 0.000 0.514 345 K N 0.121 120.520 120.400 -0.001 0.000 2.218 345 K HA -0.136 4.169 4.320 -0.024 0.000 0.205 345 K C 1.710 178.238 176.600 -0.121 0.000 1.046 345 K CA 1.887 58.135 56.287 -0.065 0.000 0.933 345 K CB -0.910 31.553 32.500 -0.062 0.000 0.728 345 K HN 0.409 nan 8.250 nan 0.000 0.454 346 T N -2.545 111.956 114.554 -0.088 0.000 3.092 346 T HA 0.090 4.425 4.350 -0.024 0.000 0.258 346 T C 0.451 175.106 174.700 -0.075 0.000 1.031 346 T CA -0.415 61.623 62.100 -0.102 0.000 0.925 346 T CB -0.069 68.753 68.868 -0.077 0.000 1.036 346 T HN -0.144 nan 8.240 nan 0.000 0.544 347 T N 2.969 117.499 114.554 -0.039 0.000 2.754 347 T HA 0.266 4.601 4.350 -0.024 0.000 0.282 347 T C 0.864 175.513 174.700 -0.085 0.000 0.923 347 T CA -0.237 61.848 62.100 -0.024 0.000 1.164 347 T CB 0.981 69.875 68.868 0.043 0.000 0.873 347 T HN 0.421 nan 8.240 nan 0.000 0.537 348 R N 2.459 122.906 120.500 -0.088 0.000 2.437 348 R HA 0.127 4.453 4.340 -0.024 0.000 0.184 348 R C 1.320 177.560 176.300 -0.100 0.000 0.850 348 R CA 0.116 56.144 56.100 -0.121 0.000 1.073 348 R CB 0.157 30.387 30.300 -0.117 0.000 1.336 348 R HN 0.595 nan 8.270 nan 0.000 0.640 349 S N 0.183 115.848 115.700 -0.058 0.000 2.589 349 S HA 0.105 4.561 4.470 -0.024 0.000 0.265 349 S C 0.911 175.505 174.600 -0.011 0.000 1.342 349 S CA -0.468 57.712 58.200 -0.033 0.000 1.005 349 S CB 1.276 64.467 63.200 -0.015 0.000 0.909 349 S HN 0.360 nan 8.310 nan 0.000 0.555 350 R N 0.752 121.259 120.500 0.011 0.000 2.092 350 R HA -0.059 4.267 4.340 -0.024 0.000 0.231 350 R C 2.354 178.692 176.300 0.063 0.000 1.119 350 R CA 1.571 57.702 56.100 0.052 0.000 0.970 350 R CB -0.407 29.926 30.300 0.055 0.000 0.864 350 R HN 0.905 nan 8.270 nan 0.000 0.440 351 E N 1.156 121.381 120.200 0.042 0.000 2.150 351 E HA -0.213 4.123 4.350 -0.024 0.000 0.193 351 E C 1.811 178.438 176.600 0.047 0.000 0.985 351 E CA 1.116 57.543 56.400 0.044 0.000 0.814 351 E CB 0.209 29.927 29.700 0.030 0.000 0.752 351 E HN 0.396 nan 8.360 nan 0.000 0.466 352 Q N -0.277 119.543 119.800 0.033 0.000 2.137 352 Q HA -0.083 4.242 4.340 -0.024 0.000 0.198 352 Q C 2.324 178.342 176.000 0.030 0.000 0.960 352 Q CA 1.174 56.994 55.803 0.027 0.000 0.847 352 Q CB 0.244 28.986 28.738 0.007 0.000 0.915 352 Q HN 0.197 nan 8.270 nan 0.000 0.448 353 V N 1.376 121.316 119.914 0.044 0.000 2.295 353 V HA -0.276 3.830 4.120 -0.024 0.000 0.246 353 V C 2.708 178.883 176.094 0.136 0.000 1.049 353 V CA 2.259 64.598 62.300 0.065 0.000 1.024 353 V CB -1.162 30.776 31.823 0.193 0.000 0.648 353 V HN 0.614 nan 8.190 nan 0.000 0.447 354 T N -0.910 113.752 114.554 0.179 0.000 2.720 354 T HA -0.290 4.046 4.350 -0.024 0.000 0.268 354 T C 1.970 176.767 174.700 0.162 0.000 1.037 354 T CA 1.679 63.903 62.100 0.206 0.000 1.144 354 T CB -0.450 68.498 68.868 0.133 0.000 0.864 354 T HN 0.404 nan 8.240 nan 0.000 0.444 355 R N 0.513 121.073 120.500 0.099 0.000 2.096 355 R HA -0.027 4.299 4.340 -0.024 0.000 0.240 355 R C 2.671 179.018 176.300 0.078 0.000 1.139 355 R CA 1.573 57.723 56.100 0.083 0.000 0.952 355 R CB -0.936 29.400 30.300 0.061 0.000 0.854 355 R HN 0.318 nan 8.270 nan 0.000 0.436 356 V N 0.290 120.214 119.914 0.017 0.000 2.295 356 V HA -0.244 3.861 4.120 -0.024 0.000 0.246 356 V C 1.954 178.010 176.094 -0.064 0.000 1.049 356 V CA 1.803 64.067 62.300 -0.060 0.000 1.024 356 V CB -0.517 31.148 31.823 -0.262 0.000 0.648 356 V HN 0.221 nan 8.190 nan 0.000 0.447 357 F N 0.322 120.273 119.950 0.003 0.000 2.075 357 F HA -0.207 4.305 4.527 -0.025 0.000 0.297 357 F C 2.608 178.496 175.800 0.148 0.000 1.113 357 F CA 2.003 60.031 58.000 0.046 0.000 1.218 357 F CB -0.246 38.732 39.000 -0.036 0.000 0.984 357 F HN 0.137 nan 8.300 nan 0.000 0.472 358 E N 0.404 120.778 120.200 0.290 0.000 2.114 358 E HA -0.274 4.062 4.350 -0.024 0.000 0.199 358 E C 1.933 178.638 176.600 0.176 0.000 1.008 358 E CA 1.866 58.382 56.400 0.193 0.000 0.810 358 E CB -0.054 29.727 29.700 0.135 0.000 0.739 358 E HN 0.520 nan 8.360 nan 0.000 0.456 359 E N -0.214 120.094 120.200 0.181 0.000 2.046 359 E HA -0.097 4.238 4.350 -0.024 0.000 0.190 359 E C 0.932 177.670 176.600 0.229 0.000 0.982 359 E CA 0.095 56.596 56.400 0.167 0.000 0.800 359 E CB -0.221 29.567 29.700 0.145 0.000 0.756 359 E HN 0.154 nan 8.360 nan 0.000 0.449 363 G N 1.081 109.894 108.800 0.020 0.000 2.205 363 G HA2 -0.288 3.658 3.960 -0.024 0.000 0.261 363 G HA3 -0.288 3.658 3.960 -0.024 0.000 0.261 363 G C -0.042 174.850 174.900 -0.013 0.000 0.980 363 G CA 0.364 45.470 45.100 0.010 0.000 0.632 363 G HN 0.408 nan 8.290 nan 0.000 0.533 364 D N 1.214 121.594 120.400 -0.035 0.000 2.357 364 D HA 0.549 5.174 4.640 -0.024 0.000 0.265 364 D C 1.569 177.814 176.300 -0.091 0.000 1.334 364 D CA 0.687 54.655 54.000 -0.053 0.000 0.984 364 D CB 0.482 41.240 40.800 -0.070 0.000 1.077 364 D HN 0.474 nan 8.370 nan 0.000 0.514 365 A N 4.022 126.793 122.820 -0.082 0.000 2.015 365 A HA -0.143 4.163 4.320 -0.024 0.000 0.219 365 A C 1.948 179.464 177.584 -0.114 0.000 1.163 365 A CA 1.071 53.059 52.037 -0.083 0.000 0.646 365 A CB -0.285 18.674 19.000 -0.068 0.000 0.806 365 A HN 0.681 nan 8.150 nan 0.000 0.448 366 E N -0.218 119.888 120.200 -0.156 0.000 2.106 366 E HA -0.109 4.226 4.350 -0.024 0.000 0.192 366 E C 1.785 178.285 176.600 -0.168 0.000 0.984 366 E CA 1.208 57.505 56.400 -0.172 0.000 0.806 366 E CB -0.056 29.487 29.700 -0.263 0.000 0.750 366 E HN 0.329 nan 8.360 nan 0.000 0.458 367 V N 1.273 121.061 119.914 -0.210 0.000 2.358 367 V HA -0.240 3.866 4.120 -0.024 0.000 0.246 367 V C 2.399 178.276 176.094 -0.363 0.000 1.047 367 V CA 1.517 63.590 62.300 -0.379 0.000 1.035 367 V CB -0.410 31.056 31.823 -0.594 0.000 0.658 367 V HN 0.356 nan 8.190 nan 0.000 0.452 368 L N 0.476 121.594 121.223 -0.175 0.000 2.083 368 L HA -0.166 4.159 4.340 -0.024 0.000 0.209 368 L C 2.406 179.274 176.870 -0.004 0.000 1.083 368 L CA 2.216 57.046 54.840 -0.016 0.000 0.752 368 L CB -0.757 41.299 42.059 -0.005 0.000 0.899 368 L HN 0.252 nan 8.230 nan 0.000 0.433 369 K N -0.450 119.918 120.400 -0.053 0.000 2.026 369 K HA -0.203 4.103 4.320 -0.024 0.000 0.208 369 K C 2.285 178.867 176.600 -0.031 0.000 1.048 369 K CA 1.647 57.910 56.287 -0.041 0.000 0.929 369 K CB -0.103 32.360 32.500 -0.061 0.000 0.713 369 K HN 0.347 nan 8.250 nan 0.000 0.439 370 R N -0.791 119.669 120.500 -0.065 0.000 2.092 370 R HA -0.100 4.226 4.340 -0.024 0.000 0.231 370 R C 2.349 178.674 176.300 0.040 0.000 1.119 370 R CA 1.569 57.638 56.100 -0.052 0.000 0.970 370 R CB -0.338 29.901 30.300 -0.103 0.000 0.864 370 R HN 0.376 nan 8.270 nan 0.000 0.440 371 Y N 0.752 121.053 120.300 0.002 0.000 2.181 371 Y HA -0.226 4.310 4.550 -0.023 0.000 0.288 371 Y C 2.340 178.226 175.900 -0.022 0.000 1.146 371 Y CA 0.564 58.685 58.100 0.034 0.000 1.164 371 Y CB -0.019 38.534 38.460 0.155 0.000 0.982 371 Y HN 0.032 nan 8.280 nan 0.000 0.515 372 L N -0.134 121.170 121.223 0.136 0.000 2.017 372 L HA -0.277 4.049 4.340 -0.024 0.000 0.208 372 L C 2.052 178.919 176.870 -0.005 0.000 1.073 372 L CA 1.029 55.889 54.840 0.034 0.000 0.745 372 L CB -0.578 41.487 42.059 0.010 0.000 0.894 372 L HN 0.279 nan 8.230 nan 0.000 0.432 373 N N -0.028 118.666 118.700 -0.009 0.000 2.137 373 N HA -0.237 4.489 4.740 -0.024 0.000 0.190 373 N C 1.934 177.412 175.510 -0.054 0.000 1.017 373 N CA 1.205 54.235 53.050 -0.034 0.000 0.859 373 N CB -0.343 38.121 38.487 -0.038 0.000 1.002 373 N HN 0.174 nan 8.380 nan 0.000 0.428 374 R N 1.231 121.696 120.500 -0.058 0.000 2.090 374 R HA 0.135 4.461 4.340 -0.024 0.000 0.228 374 R C 2.133 178.353 176.300 -0.132 0.000 1.110 374 R CA 0.816 56.849 56.100 -0.113 0.000 0.973 374 R CB -0.701 29.514 30.300 -0.143 0.000 0.869 374 R HN 0.211 nan 8.270 nan 0.000 0.440 375 L N 0.375 121.532 121.223 -0.111 0.000 2.083 375 L HA -0.177 4.149 4.340 -0.024 0.000 0.209 375 L C 2.424 179.239 176.870 -0.091 0.000 1.083 375 L CA 1.269 56.036 54.840 -0.122 0.000 0.752 375 L CB -0.538 41.461 42.059 -0.099 0.000 0.899 375 L HN 0.291 nan 8.230 nan 0.000 0.433 376 Q N -0.287 119.472 119.800 -0.069 0.000 2.079 376 Q HA -0.241 4.085 4.340 -0.024 0.000 0.200 376 Q C 2.151 178.112 176.000 -0.065 0.000 0.974 376 Q CA 1.335 57.105 55.803 -0.055 0.000 0.840 376 Q CB -0.296 28.417 28.738 -0.042 0.000 0.898 376 Q HN 0.512 nan 8.270 nan 0.000 0.430 377 Q N 0.696 120.450 119.800 -0.077 0.000 2.119 377 Q HA -0.099 4.227 4.340 -0.024 0.000 0.201 377 Q C 2.080 178.019 176.000 -0.101 0.000 0.972 377 Q CA 0.854 56.607 55.803 -0.083 0.000 0.847 377 Q CB -0.056 28.628 28.738 -0.090 0.000 0.903 377 Q HN 0.412 nan 8.270 nan 0.000 0.433 378 I N 0.320 120.816 120.570 -0.123 0.000 2.202 378 I HA -0.270 3.886 4.170 -0.024 0.000 0.242 378 I C 2.822 178.851 176.117 -0.146 0.000 1.091 378 I CA 1.028 62.241 61.300 -0.144 0.000 1.368 378 I CB -0.417 37.487 38.000 -0.160 0.000 1.058 378 I HN 0.204 nan 8.210 nan 0.000 0.410 379 R N 1.133 121.566 120.500 -0.112 0.000 2.096 379 R HA -0.229 4.096 4.340 -0.024 0.000 0.240 379 R C 1.814 178.060 176.300 -0.090 0.000 1.139 379 R CA 2.257 58.301 56.100 -0.093 0.000 0.952 379 R CB -0.296 29.975 30.300 -0.049 0.000 0.854 379 R HN 0.347 nan 8.270 nan 0.000 0.436 380 D N -0.481 119.876 120.400 -0.072 0.000 2.117 380 D HA -0.115 4.511 4.640 -0.024 0.000 0.197 380 D C 1.792 178.052 176.300 -0.066 0.000 0.987 380 D CA 1.806 55.774 54.000 -0.053 0.000 0.829 380 D CB -0.437 40.337 40.800 -0.044 0.000 0.961 380 D HN 0.307 nan 8.370 nan 0.000 0.460 381 T N 1.438 115.936 114.554 -0.095 0.000 2.746 381 T HA -0.056 4.280 4.350 -0.024 0.000 0.267 381 T C 2.263 176.880 174.700 -0.138 0.000 1.039 381 T CA 0.460 62.499 62.100 -0.101 0.000 1.142 381 T CB -0.248 68.551 68.868 -0.114 0.000 0.866 381 T HN 0.125 nan 8.240 nan 0.000 0.444 382 L N 0.869 121.941 121.223 -0.251 0.000 2.046 382 L HA -0.109 4.217 4.340 -0.024 0.000 0.208 382 L C 2.607 179.382 176.870 -0.158 0.000 1.077 382 L CA 1.434 55.986 54.840 -0.481 0.000 0.747 382 L CB -0.622 40.942 42.059 -0.825 0.000 0.896 382 L HN 0.368 nan 8.230 nan 0.000 0.432 383 E N 0.193 120.364 120.200 -0.048 0.000 2.409 383 E HA -0.149 4.186 4.350 -0.024 0.000 0.198 383 E C 1.686 178.336 176.600 0.084 0.000 1.024 383 E CA 0.998 57.440 56.400 0.069 0.000 0.861 383 E CB 0.078 29.806 29.700 0.046 0.000 0.788 383 E HN 0.703 nan 8.360 nan 0.000 0.521 384 I N -3.109 117.494 120.570 0.054 0.000 4.240 384 I HA 0.226 4.381 4.170 -0.024 0.000 0.331 384 I C 0.578 176.742 176.117 0.078 0.000 1.381 384 I CA -0.396 60.939 61.300 0.059 0.000 1.136 384 I CB 0.968 38.985 38.000 0.028 0.000 1.137 384 I HN -0.221 nan 8.210 nan 0.000 0.411 385 S N 1.960 117.722 115.700 0.104 0.000 2.455 385 S HA 0.082 4.537 4.470 -0.024 0.000 0.278 385 S C 0.873 175.599 174.600 0.210 0.000 1.216 385 S CA -0.150 58.136 58.200 0.143 0.000 1.055 385 S CB 0.384 63.673 63.200 0.148 0.000 0.939 385 S HN 0.326 nan 8.310 nan 0.000 0.494 386 D N 3.920 124.423 120.400 0.172 0.000 2.149 386 D HA -0.097 4.529 4.640 -0.024 0.000 0.201 386 D C 1.419 177.847 176.300 0.213 0.000 0.972 386 D CA 0.881 54.978 54.000 0.162 0.000 0.835 386 D CB -0.052 40.822 40.800 0.123 0.000 0.966 386 D HN 0.724 nan 8.370 nan 0.000 0.476 387 F N 1.169 121.182 119.950 0.105 0.000 2.026 387 F HA -0.277 4.238 4.527 -0.021 0.000 0.296 387 F C 2.154 178.061 175.800 0.179 0.000 1.133 387 F CA 1.423 59.475 58.000 0.086 0.000 1.188 387 F CB -0.807 38.142 39.000 -0.085 0.000 0.968 387 F HN -0.116 nan 8.300 nan 0.000 0.476 388 F N 1.597 121.648 119.950 0.169 0.000 2.115 388 F HA -0.282 4.233 4.527 -0.021 0.000 0.300 388 F C 2.681 178.567 175.800 0.143 0.000 1.092 388 F CA 2.342 60.373 58.000 0.052 0.000 1.245 388 F CB -0.770 38.231 39.000 0.002 0.000 0.995 388 F HN 0.020 nan 8.300 nan 0.000 0.481 389 R N 0.175 120.764 120.500 0.148 0.000 2.091 389 R HA -0.109 4.217 4.340 -0.024 0.000 0.238 389 R C 1.307 177.586 176.300 -0.035 0.000 1.136 389 R CA 1.316 57.452 56.100 0.060 0.000 0.959 389 R CB -0.103 30.263 30.300 0.110 0.000 0.856 389 R HN 0.165 nan 8.270 nan 0.000 0.437 390 R N 0.407 120.909 120.500 0.003 0.000 2.555 390 R HA 0.136 4.462 4.340 -0.024 0.000 0.272 390 R C -0.646 175.424 176.300 -0.383 0.000 1.089 390 R CA 0.143 56.161 56.100 -0.136 0.000 1.126 390 R CB 0.087 30.311 30.300 -0.127 0.000 1.250 390 R HN 0.296 nan 8.270 nan 0.000 0.551 391 H N -1.206 117.699 119.070 -0.276 0.000 2.930 391 H HA 0.172 4.714 4.556 -0.023 0.000 0.371 391 H C 0.471 175.713 175.328 -0.144 0.000 1.169 391 H CA -0.673 55.228 56.048 -0.245 0.000 1.157 391 H CB 2.003 31.525 29.762 -0.400 0.000 1.789 391 H HN -0.103 nan 8.280 nan 0.000 0.547 392 E N 1.297 121.515 120.200 0.029 0.000 2.106 392 E HA -0.046 4.289 4.350 -0.024 0.000 0.192 392 E C -0.242 176.428 176.600 0.117 0.000 0.984 392 E CA 0.824 57.243 56.400 0.031 0.000 0.806 392 E CB 0.278 29.985 29.700 0.013 0.000 0.750 392 E HN 0.456 nan 8.360 nan 0.000 0.458 393 V N 1.463 121.485 119.914 0.180 0.000 5.791 393 V HA -0.254 3.852 4.120 -0.024 0.000 0.239 393 V C -0.209 176.007 176.094 0.202 0.000 0.714 393 V CA 0.895 63.336 62.300 0.235 0.000 0.851 393 V CB -1.533 30.459 31.823 0.282 0.000 0.957 393 V HN 0.198 nan 8.190 nan 0.000 0.419 394 I N 2.206 122.851 120.570 0.126 0.000 2.608 394 I HA 0.767 4.923 4.170 -0.024 0.000 0.295 394 I C 0.956 177.095 176.117 0.038 0.000 1.049 394 I CA 0.702 62.033 61.300 0.051 0.000 1.063 394 I CB 2.017 39.996 38.000 -0.036 0.000 1.248 394 I HN 0.726 nan 8.210 nan 0.000 0.424 395 G N 3.357 112.160 108.800 0.006 0.000 2.179 395 G HA2 -0.279 3.667 3.960 -0.024 0.000 0.260 395 G HA3 -0.279 3.667 3.960 -0.024 0.000 0.260 395 G C 0.258 175.137 174.900 -0.036 0.000 0.977 395 G CA 0.389 45.483 45.100 -0.009 0.000 0.641 395 G HN 0.859 nan 8.290 nan 0.000 0.533 396 S N -0.799 114.879 115.700 -0.037 0.000 2.655 396 S HA 0.838 5.294 4.470 -0.024 0.000 0.265 396 S C 0.251 174.800 174.600 -0.086 0.000 1.240 396 S CA 0.557 58.672 58.200 -0.141 0.000 0.986 396 S CB 2.132 65.219 63.200 -0.187 0.000 0.985 396 S HN 0.878 nan 8.310 nan 0.000 0.562 397 S N -0.328 115.307 115.700 -0.108 0.000 2.661 397 S HA 0.574 5.030 4.470 -0.024 0.000 0.285 397 S C -1.154 173.426 174.600 -0.033 0.000 1.138 397 S CA -0.844 57.321 58.200 -0.059 0.000 0.855 397 S CB 0.990 64.163 63.200 -0.045 0.000 1.136 397 S HN 0.659 nan 8.310 nan 0.000 0.484 398 L N 2.245 123.458 121.223 -0.017 0.000 2.280 398 L HA 0.507 4.833 4.340 -0.024 0.000 0.287 398 L C -1.196 175.675 176.870 0.001 0.000 1.023 398 L CA -0.638 54.165 54.840 -0.061 0.000 0.819 398 L CB 1.175 43.151 42.059 -0.139 0.000 1.212 398 L HN 0.408 nan 8.230 nan 0.000 0.420 399 L N 4.480 125.707 121.223 0.007 0.000 2.255 399 L HA 0.468 4.793 4.340 -0.024 0.000 0.289 399 L C -0.740 176.201 176.870 0.119 0.000 1.046 399 L CA 0.215 55.120 54.840 0.107 0.000 0.816 399 L CB 0.417 42.540 42.059 0.107 0.000 1.197 399 L HN 0.178 nan 8.230 nan 0.000 0.427 400 F N 4.539 124.500 119.950 0.019 0.000 2.394 400 F HA 0.612 5.124 4.527 -0.025 0.000 0.340 400 F C 0.139 176.101 175.800 0.269 0.000 1.105 400 F CA -0.445 57.581 58.000 0.043 0.000 1.124 400 F CB 1.455 40.321 39.000 -0.224 0.000 1.145 400 F HN 0.088 nan 8.300 nan 0.000 0.505 401 V N 2.594 122.861 119.914 0.588 0.000 2.808 401 V HA 0.561 4.667 4.120 -0.024 0.000 0.308 401 V C -1.094 175.170 176.094 0.282 0.000 1.099 401 V CA -0.771 61.654 62.300 0.209 0.000 0.920 401 V CB 2.024 33.708 31.823 -0.232 0.000 1.014 401 V HN 0.944 nan 8.190 nan 0.000 0.425 402 H N 1.238 120.347 119.070 0.066 0.000 3.014 402 H HA 0.861 5.403 4.556 -0.024 0.000 0.337 402 H C -1.648 173.796 175.328 0.193 0.000 1.320 402 H CA -0.879 55.297 56.048 0.213 0.000 1.128 402 H CB 1.832 31.591 29.762 -0.004 0.000 1.862 402 H HN 0.631 nan 8.280 nan 0.000 0.536 403 D N -1.064 119.638 120.400 0.505 0.000 2.614 403 D HA 0.096 4.722 4.640 -0.024 0.000 0.264 403 D C 0.929 177.324 176.300 0.158 0.000 1.092 403 D CA -0.636 53.559 54.000 0.326 0.000 1.071 403 D CB 0.209 41.197 40.800 0.312 0.000 1.443 403 D HN 0.881 nan 8.370 nan 0.000 0.528 404 H N -1.099 117.985 119.070 0.023 0.000 2.567 404 H HA 0.028 4.569 4.556 -0.024 0.000 0.276 404 H C 0.445 175.566 175.328 -0.345 0.000 1.016 404 H CA 0.321 56.297 56.048 -0.119 0.000 1.186 404 H CB -0.737 28.982 29.762 -0.073 0.000 1.351 404 H HN 0.283 nan 8.280 nan 0.000 0.605 405 C N 1.534 120.409 119.300 -0.710 0.000 2.673 405 C HA 0.097 4.542 4.460 -0.024 0.000 0.274 405 C C 0.567 175.294 174.990 -0.439 0.000 1.276 405 C CA 0.061 58.704 59.018 -0.625 0.000 1.701 405 C CB -1.376 26.093 27.740 -0.451 0.000 1.836 405 C HN 0.780 nan 8.230 nan 0.000 0.596 406 H N -1.333 117.679 119.070 -0.097 0.000 3.642 406 H HA -0.158 4.384 4.556 -0.024 0.000 0.185 406 H C 0.814 176.090 175.328 -0.086 0.000 0.992 406 H CA 1.317 57.304 56.048 -0.102 0.000 1.216 406 H CB -1.282 28.417 29.762 -0.106 0.000 1.055 406 H HN 0.580 nan 8.280 nan 0.000 0.351 407 R N 1.418 121.923 120.500 0.008 0.000 2.679 407 R HA 0.480 4.805 4.340 -0.024 0.000 0.268 407 R C -0.008 176.405 176.300 0.188 0.000 1.044 407 R CA 0.870 56.966 56.100 -0.007 0.000 1.105 407 R CB 0.445 30.622 30.300 -0.206 0.000 0.989 407 R HN 0.323 nan 8.270 nan 0.000 0.447 408 A N 1.863 124.793 122.820 0.184 0.000 2.589 408 A HA 0.653 4.959 4.320 -0.024 0.000 0.296 408 A C -1.134 176.617 177.584 0.278 0.000 1.062 408 A CA -0.183 52.011 52.037 0.261 0.000 0.686 408 A CB 2.008 20.881 19.000 -0.211 0.000 1.282 408 A HN 0.855 nan 8.150 nan 0.000 0.404 409 G N -0.566 108.480 108.800 0.410 0.000 2.704 409 G HA2 0.700 4.645 3.960 -0.024 0.000 0.293 409 G HA3 0.700 4.645 3.960 -0.024 0.000 0.293 409 G C -1.752 173.045 174.900 -0.172 0.000 1.421 409 G CA -0.429 44.620 45.100 -0.085 0.000 0.870 409 G HN 1.460 nan 8.290 nan 0.000 0.492 410 V N 0.611 120.111 119.914 -0.691 0.000 2.733 410 V HA 0.726 4.832 4.120 -0.024 0.000 0.306 410 V C -1.019 174.752 176.094 -0.539 0.000 1.084 410 V CA -0.720 61.279 62.300 -0.502 0.000 0.905 410 V CB 1.886 33.317 31.823 -0.654 0.000 1.010 410 V HN 0.787 nan 8.190 nan 0.000 0.424 411 W N 3.020 124.225 121.300 -0.158 0.000 3.083 411 W HA 0.676 5.322 4.660 -0.024 0.000 0.333 411 W C -1.415 175.053 176.519 -0.084 0.000 1.217 411 W CA -0.881 56.415 57.345 -0.083 0.000 1.170 411 W CB 2.218 31.669 29.460 -0.014 0.000 1.437 411 W HN 0.352 nan 8.180 nan 0.000 0.557 412 L N 2.797 124.155 121.223 0.225 0.000 2.312 412 L HA 0.512 4.838 4.340 -0.024 0.000 0.281 412 L C 0.298 177.227 176.870 0.099 0.000 1.070 412 L CA -0.257 54.664 54.840 0.136 0.000 0.805 412 L CB 0.767 42.951 42.059 0.208 0.000 1.174 412 L HN 0.240 nan 8.230 nan 0.000 0.434 413 I N -1.996 118.487 120.570 -0.145 0.000 3.195 413 I HA 0.713 4.869 4.170 -0.024 0.000 0.313 413 I C -1.591 174.189 176.117 -0.562 0.000 1.237 413 I CA -1.126 60.028 61.300 -0.244 0.000 0.963 413 I CB 2.434 40.389 38.000 -0.075 0.000 1.278 413 I HN 0.447 nan 8.210 nan 0.000 0.460 414 D N 1.955 122.073 120.400 -0.470 0.000 4.288 414 D HA -0.145 4.480 4.640 -0.024 0.000 0.248 414 D C -1.026 174.943 176.300 -0.551 0.000 1.054 414 D CA 0.863 54.653 54.000 -0.350 0.000 1.179 414 D CB -1.393 39.273 40.800 -0.224 0.000 0.859 414 D HN 0.625 nan 8.370 nan 0.000 0.402 415 F N -0.008 119.968 119.950 0.044 0.000 2.855 415 F HA 0.421 4.933 4.527 -0.025 0.000 0.317 415 F C 2.032 177.881 175.800 0.082 0.000 1.169 415 F CA -0.202 57.840 58.000 0.069 0.000 1.299 415 F CB 0.842 39.862 39.000 0.034 0.000 0.962 415 F HN 0.402 nan 8.300 nan 0.000 0.506 416 G N 0.615 109.502 108.800 0.144 0.000 2.433 416 G HA2 -0.135 3.810 3.960 -0.024 0.000 0.216 416 G HA3 -0.135 3.810 3.960 -0.024 0.000 0.216 416 G C 1.324 176.301 174.900 0.128 0.000 1.186 416 G CA 0.575 45.747 45.100 0.120 0.000 0.779 416 G HN 0.227 nan 8.290 nan 0.000 0.543 417 K N -0.712 119.755 120.400 0.112 0.000 2.976 417 K HA 0.449 4.755 4.320 -0.024 0.000 0.335 417 K C 0.047 176.758 176.600 0.184 0.000 0.990 417 K CA 0.307 56.666 56.287 0.119 0.000 1.231 417 K CB -0.146 32.401 32.500 0.079 0.000 1.331 417 K HN 0.036 nan 8.250 nan 0.000 0.556 418 T N 1.405 116.073 114.554 0.191 0.000 2.506 418 T HA -0.091 4.245 4.350 -0.024 0.000 0.515 418 T C -1.164 173.712 174.700 0.294 0.000 0.826 418 T CA 0.307 62.569 62.100 0.271 0.000 2.733 418 T CB -1.368 67.743 68.868 0.405 0.000 1.744 418 T HN 0.719 nan 8.240 nan 0.000 0.548 419 T N 1.728 116.417 114.554 0.226 0.000 2.906 419 T HA 0.771 5.107 4.350 -0.024 0.000 0.295 419 T C -3.064 171.637 174.700 0.001 0.000 1.075 419 T CA -2.076 60.126 62.100 0.169 0.000 1.005 419 T CB 2.553 71.463 68.868 0.070 0.000 1.136 419 T HN 0.137 nan 8.240 nan 0.000 0.498 420 P HA 0.384 nan 4.420 nan 0.000 0.278 420 P C -0.330 176.804 177.300 -0.276 0.000 1.238 420 P CA -0.623 62.181 63.100 -0.494 0.000 0.794 420 P CB 0.550 32.049 31.700 -0.335 0.000 0.955 421 L N 3.123 124.173 121.223 -0.289 0.000 2.567 421 L HA 0.437 4.762 4.340 -0.024 0.000 0.238 421 L C -1.581 175.213 176.870 -0.126 0.000 1.168 421 L CA -1.966 52.772 54.840 -0.170 0.000 0.817 421 L CB -0.485 41.475 42.059 -0.164 0.000 1.409 421 L HN 0.228 nan 8.230 nan 0.000 0.502 422 P HA -0.063 nan 4.420 nan 0.000 0.276 422 P C -0.977 176.286 177.300 -0.062 0.000 1.264 422 P CA -0.224 62.837 63.100 -0.065 0.000 0.815 422 P CB 0.058 31.729 31.700 -0.049 0.000 1.121 423 N N 0.820 119.493 118.700 -0.044 0.000 2.396 423 N HA 0.035 4.761 4.740 -0.024 0.000 0.287 423 N C 1.005 176.495 175.510 -0.034 0.000 1.316 423 N CA 0.883 53.912 53.050 -0.035 0.000 0.972 423 N CB -0.965 37.508 38.487 -0.024 0.000 1.341 423 N HN 0.761 nan 8.380 nan 0.000 0.487 424 G N 0.758 109.534 108.800 -0.039 0.000 2.176 424 G HA2 -0.318 3.628 3.960 -0.024 0.000 0.253 424 G HA3 -0.318 3.628 3.960 -0.024 0.000 0.253 424 G C -0.060 174.816 174.900 -0.039 0.000 0.979 424 G CA 0.262 45.344 45.100 -0.031 0.000 0.641 424 G HN 0.689 nan 8.290 nan 0.000 0.530 425 Q N -0.152 119.615 119.800 -0.056 0.000 2.259 425 Q HA 0.755 5.081 4.340 -0.024 0.000 0.246 425 Q C 0.223 176.173 176.000 -0.082 0.000 0.920 425 Q CA -0.360 55.405 55.803 -0.062 0.000 0.895 425 Q CB 0.675 29.374 28.738 -0.065 0.000 1.220 425 Q HN 0.453 nan 8.270 nan 0.000 0.439 426 I N 2.776 123.298 120.570 -0.080 0.000 2.785 426 I HA 0.371 4.527 4.170 -0.024 0.000 0.302 426 I C -0.847 175.185 176.117 -0.142 0.000 1.069 426 I CA -0.955 60.285 61.300 -0.100 0.000 1.045 426 I CB 1.816 39.781 38.000 -0.059 0.000 1.236 426 I HN 0.477 nan 8.210 nan 0.000 0.429 427 L N 2.458 123.541 121.223 -0.232 0.000 2.344 427 L HA 0.305 4.631 4.340 -0.024 0.000 0.272 427 L C 0.440 177.113 176.870 -0.328 0.000 1.035 427 L CA -0.163 54.458 54.840 -0.366 0.000 0.807 427 L CB 1.754 43.391 42.059 -0.703 0.000 1.237 427 L HN 0.639 nan 8.230 nan 0.000 0.442 428 D N -0.720 119.536 120.400 -0.239 0.000 2.327 428 D HA -0.093 4.532 4.640 -0.024 0.000 0.205 428 D C 1.027 177.355 176.300 0.046 0.000 0.989 428 D CA 0.442 54.404 54.000 -0.063 0.000 0.873 428 D CB 0.336 41.127 40.800 -0.015 0.000 0.955 428 D HN 0.568 nan 8.370 nan 0.000 0.515 429 H N -0.699 118.371 119.070 0.000 0.000 3.329 429 H HA -0.172 4.372 4.556 -0.021 0.000 0.245 429 H C 0.863 176.274 175.328 0.138 0.000 1.099 429 H CA 1.442 57.528 56.048 0.062 0.000 1.186 429 H CB -0.899 28.908 29.762 0.075 0.000 1.243 429 H HN 0.416 nan 8.280 nan 0.000 0.319 430 R N 0.056 120.667 120.500 0.185 0.000 2.568 430 R HA 0.104 4.430 4.340 -0.024 0.000 0.254 430 R C 0.864 177.230 176.300 0.110 0.000 0.925 430 R CA 0.056 56.251 56.100 0.158 0.000 1.025 430 R CB 1.081 31.467 30.300 0.144 0.000 1.428 430 R HN 0.237 nan 8.270 nan 0.000 0.573 431 R N 2.024 122.574 120.500 0.083 0.000 2.500 431 R HA 0.408 4.733 4.340 -0.024 0.000 0.275 431 R C -2.645 173.704 176.300 0.083 0.000 1.051 431 R CA -1.847 54.292 56.100 0.065 0.000 1.088 431 R CB -0.230 30.093 30.300 0.039 0.000 1.063 431 R HN -0.313 nan 8.270 nan 0.000 0.511 432 P HA -0.149 nan 4.420 nan 0.000 0.267 432 P C -1.272 176.110 177.300 0.138 0.000 1.195 432 P CA 0.003 63.166 63.100 0.104 0.000 0.773 432 P CB 0.305 32.042 31.700 0.061 0.000 0.837 433 W N 3.371 124.667 121.300 -0.006 0.000 2.315 433 W HA 0.304 4.963 4.660 -0.001 0.000 0.316 433 W C -0.704 175.813 176.519 -0.003 0.000 1.211 433 W CA -0.014 57.323 57.345 -0.014 0.000 1.201 433 W CB 0.676 30.120 29.460 -0.027 0.000 1.184 433 W HN 0.267 nan 8.180 nan 0.000 0.544 434 E N 4.058 123.793 120.200 -0.775 0.000 2.290 434 E HA 0.040 4.375 4.350 -0.024 0.000 0.274 434 E C -1.114 175.036 176.600 -0.751 0.000 0.889 434 E CA -1.170 54.747 56.400 -0.805 0.000 0.760 434 E CB 1.661 31.148 29.700 -0.354 0.000 1.206 434 E HN 0.417 nan 8.360 nan 0.000 0.419 435 E N 0.735 120.552 120.200 -0.638 0.000 3.010 435 E HA 0.017 4.352 4.350 -0.024 0.000 0.221 435 E C 0.942 177.493 176.600 -0.082 0.000 1.162 435 E CA 1.694 57.966 56.400 -0.214 0.000 0.916 435 E CB -0.832 28.791 29.700 -0.127 0.000 1.029 435 E HN 0.867 nan 8.360 nan 0.000 0.509 436 G N 2.499 111.301 108.800 0.003 0.000 2.738 436 G HA2 -0.221 3.725 3.960 -0.024 0.000 0.195 436 G HA3 -0.221 3.725 3.960 -0.024 0.000 0.195 436 G C 1.152 176.067 174.900 0.024 0.000 1.001 436 G CA -0.015 45.095 45.100 0.016 0.000 0.759 436 G HN 0.386 nan 8.290 nan 0.000 0.494 437 N N 0.905 119.619 118.700 0.023 0.000 2.106 437 N HA -0.021 4.705 4.740 -0.024 0.000 0.188 437 N C 1.639 177.209 175.510 0.100 0.000 1.029 437 N CA 1.431 54.509 53.050 0.047 0.000 0.848 437 N CB -0.319 38.202 38.487 0.056 0.000 1.007 437 N HN 0.574 nan 8.380 nan 0.000 0.423 438 R N -0.610 120.026 120.500 0.227 0.000 4.016 438 R HA -0.189 4.137 4.340 -0.024 0.000 0.385 438 R C -0.437 175.908 176.300 0.075 0.000 1.158 438 R CA 0.705 56.890 56.100 0.142 0.000 1.117 438 R CB -1.594 28.729 30.300 0.037 0.000 1.635 438 R HN 0.243 nan 8.270 nan 0.000 0.560 439 E N 1.227 121.519 120.200 0.154 0.000 2.398 439 E HA 0.019 4.355 4.350 -0.024 0.000 0.263 439 E C 0.703 177.347 176.600 0.073 0.000 1.046 439 E CA 0.577 57.017 56.400 0.066 0.000 0.908 439 E CB 0.662 30.424 29.700 0.103 0.000 0.963 439 E HN 0.255 nan 8.360 nan 0.000 0.431 440 D N 1.662 122.096 120.400 0.057 0.000 2.500 440 D HA 0.161 4.787 4.640 -0.024 0.000 0.218 440 D C 0.988 177.363 176.300 0.126 0.000 1.140 440 D CA 0.350 54.384 54.000 0.057 0.000 0.830 440 D CB 0.038 40.911 40.800 0.121 0.000 1.055 440 D HN 0.565 nan 8.370 nan 0.000 0.512 441 G N 0.556 109.465 108.800 0.181 0.000 2.203 441 G HA2 -0.471 3.475 3.960 -0.024 0.000 0.263 441 G HA3 -0.471 3.475 3.960 -0.024 0.000 0.263 441 G C 0.617 175.673 174.900 0.261 0.000 1.012 441 G CA 0.724 45.940 45.100 0.193 0.000 0.749 441 G HN 0.478 nan 8.290 nan 0.000 0.512 442 Y N 0.060 120.488 120.300 0.213 0.000 2.114 442 Y HA -0.107 4.427 4.550 -0.025 0.000 0.282 442 Y C 2.659 178.675 175.900 0.194 0.000 1.165 442 Y CA 2.114 60.337 58.100 0.205 0.000 1.148 442 Y CB -0.088 38.522 38.460 0.250 0.000 0.972 442 Y HN 0.331 nan 8.280 nan 0.000 0.504 443 L N -0.163 121.398 121.223 0.564 0.000 2.291 443 L HA -0.167 4.159 4.340 -0.024 0.000 0.214 443 L C 2.348 179.367 176.870 0.248 0.000 1.120 443 L CA 0.649 55.726 54.840 0.395 0.000 0.799 443 L CB -0.344 41.913 42.059 0.331 0.000 0.925 443 L HN 0.398 nan 8.230 nan 0.000 0.446 444 L N -0.348 121.009 121.223 0.223 0.000 2.093 444 L HA -0.062 4.263 4.340 -0.024 0.000 0.208 444 L C 2.347 179.313 176.870 0.161 0.000 1.085 444 L CA 1.422 56.358 54.840 0.160 0.000 0.755 444 L CB -0.398 41.742 42.059 0.135 0.000 0.904 444 L HN 0.190 nan 8.230 nan 0.000 0.435 445 G N 0.006 108.906 108.800 0.166 0.000 2.402 445 G HA2 -0.282 3.663 3.960 -0.024 0.000 0.216 445 G HA3 -0.282 3.663 3.960 -0.024 0.000 0.216 445 G C 1.470 176.485 174.900 0.191 0.000 1.162 445 G CA 0.832 46.067 45.100 0.225 0.000 0.777 445 G HN 0.337 nan 8.290 nan 0.000 0.539 446 L N 0.956 122.234 121.223 0.093 0.000 2.093 446 L HA 0.041 4.366 4.340 -0.024 0.000 0.208 446 L C 2.047 178.936 176.870 0.032 0.000 1.085 446 L CA 1.924 56.781 54.840 0.028 0.000 0.755 446 L CB -0.557 41.562 42.059 0.100 0.000 0.904 446 L HN 0.064 nan 8.230 nan 0.000 0.435 447 D N -0.342 120.108 120.400 0.082 0.000 2.123 447 D HA -0.176 4.449 4.640 -0.024 0.000 0.196 447 D C 1.897 178.238 176.300 0.067 0.000 0.992 447 D CA 1.226 55.267 54.000 0.068 0.000 0.833 447 D CB -0.170 40.681 40.800 0.085 0.000 0.954 447 D HN 0.399 nan 8.370 nan 0.000 0.455 448 N N 0.104 118.876 118.700 0.121 0.000 2.171 448 N HA -0.084 4.641 4.740 -0.024 0.000 0.184 448 N C 1.874 177.464 175.510 0.134 0.000 1.021 448 N CA 0.209 53.361 53.050 0.171 0.000 0.854 448 N CB -0.433 38.226 38.487 0.287 0.000 0.994 448 N HN 0.136 nan 8.380 nan 0.000 0.426 449 L N 1.666 122.877 121.223 -0.019 0.000 2.079 449 L HA -0.030 4.295 4.340 -0.024 0.000 0.210 449 L C 1.953 178.688 176.870 -0.226 0.000 1.081 449 L CA 1.272 55.871 54.840 -0.402 0.000 0.752 449 L CB -0.484 41.085 42.059 -0.817 0.000 0.896 449 L HN 0.110 nan 8.230 nan 0.000 0.433 450 I N -1.045 119.450 120.570 -0.126 0.000 2.353 450 I HA -0.171 3.984 4.170 -0.024 0.000 0.248 450 I C 2.429 178.513 176.117 -0.055 0.000 1.119 450 I CA 1.082 62.329 61.300 -0.089 0.000 1.417 450 I CB -0.964 37.006 38.000 -0.051 0.000 1.078 450 I HN 0.403 nan 8.210 nan 0.000 0.421 451 G N 1.250 110.041 108.800 -0.015 0.000 2.440 451 G HA2 -0.218 3.728 3.960 -0.024 0.000 0.218 451 G HA3 -0.218 3.728 3.960 -0.024 0.000 0.218 451 G C 1.689 176.593 174.900 0.006 0.000 1.154 451 G CA 0.636 45.741 45.100 0.009 0.000 0.767 451 G HN 0.315 nan 8.290 nan 0.000 0.552 452 I N 0.185 120.761 120.570 0.011 0.000 2.394 452 I HA -0.071 4.085 4.170 -0.024 0.000 0.251 452 I C 2.545 178.639 176.117 -0.039 0.000 1.136 452 I CA 0.613 61.927 61.300 0.023 0.000 1.425 452 I CB -0.051 38.008 38.000 0.098 0.000 1.079 452 I HN 0.133 nan 8.210 nan 0.000 0.425 453 L N 0.027 121.177 121.223 -0.121 0.000 2.270 453 L HA -0.024 4.301 4.340 -0.024 0.000 0.210 453 L C 2.688 179.522 176.870 -0.061 0.000 1.104 453 L CA 0.748 55.502 54.840 -0.144 0.000 0.804 453 L CB -0.502 41.421 42.059 -0.226 0.000 0.937 453 L HN 0.178 nan 8.230 nan 0.000 0.450 454 A N 0.353 123.148 122.820 -0.042 0.000 2.014 454 A HA -0.205 4.101 4.320 -0.024 0.000 0.218 454 A C 1.976 179.555 177.584 -0.009 0.000 1.163 454 A CA 1.868 53.892 52.037 -0.022 0.000 0.652 454 A CB -0.563 18.427 19.000 -0.016 0.000 0.808 454 A HN 0.504 nan 8.150 nan 0.000 0.449 455 N N -0.509 118.189 118.700 -0.003 0.000 2.395 455 N HA 0.039 4.765 4.740 -0.024 0.000 0.175 455 N C 1.482 176.999 175.510 0.012 0.000 1.029 455 N CA 0.589 53.644 53.050 0.008 0.000 0.897 455 N CB -0.290 38.208 38.487 0.018 0.000 0.991 455 N HN 0.374 nan 8.380 nan 0.000 0.441 456 L N 0.089 121.318 121.223 0.010 0.000 2.201 456 L HA 0.106 4.431 4.340 -0.024 0.000 0.212 456 L C 1.336 178.214 176.870 0.013 0.000 1.105 456 L CA 0.926 55.779 54.840 0.021 0.000 0.775 456 L CB -0.500 41.574 42.059 0.025 0.000 0.913 456 L HN 0.262 nan 8.230 nan 0.000 0.440 457 A N -0.118 122.703 122.820 0.001 0.000 2.215 457 A HA 0.007 4.313 4.320 -0.024 0.000 0.208 457 A C 0.382 177.965 177.584 -0.003 0.000 1.296 457 A CA 0.593 52.627 52.037 -0.004 0.000 0.918 457 A CB -0.380 18.614 19.000 -0.011 0.000 0.806 457 A HN 0.559 nan 8.150 nan 0.000 0.490 458 E N 0.000 120.202 120.200 0.004 0.000 2.725 458 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 458 E CA 0.000 56.402 56.400 0.004 0.000 0.976 458 E CB 0.000 29.703 29.700 0.004 0.000 0.812 458 E HN 0.000 nan 8.360 nan 0.000 0.440