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 3jua_1_A DATA FIRST_RESID 208 DATA SEQUENCE SMRSIASSKL WMLEFSAFLE RQQDPDTYNK HLFVHIXXXX XXXXXPYLET DATA SEQUENCE VDIRQIYDKF PEKKGGLKEL FERGPSNAFF LVKFWADLNT NXXXEGSAFY DATA SEQUENCE GVSSQYESPE NMIITCSTKV CSFGKQVVEK VETEYARYEN GHYLYRIHRS DATA SEQUENCE PLCEYMINFI HKLKHLPEKY MMNSVLENFT ILQVVTNRDT QETLLCIAYV DATA SEQUENCE FEVSASXXXA QHHIYRLVK 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 208 S HA 0.000 nan 4.470 nan 0.000 0.327 208 S C 0.000 174.534 174.600 -0.111 0.000 1.055 208 S CA 0.000 58.064 58.200 -0.227 0.000 1.107 208 S CB 0.000 63.067 63.200 -0.221 0.000 0.593 209 M N 1.656 121.175 119.600 -0.135 0.000 2.492 209 M HA 0.267 4.746 4.480 -0.002 0.000 0.255 209 M C 1.603 177.850 176.300 -0.089 0.000 1.139 209 M CA 0.522 55.783 55.300 -0.065 0.000 1.096 209 M CB -0.662 31.857 32.600 -0.134 0.000 1.360 209 M HN 0.451 nan 8.290 nan 0.000 0.480 210 R N -0.660 119.729 120.500 -0.184 0.000 2.161 210 R HA 0.136 4.475 4.340 -0.002 0.000 0.213 210 R C 0.808 177.064 176.300 -0.074 0.000 1.055 210 R CA 0.461 56.480 56.100 -0.134 0.000 0.996 210 R CB 0.107 30.304 30.300 -0.171 0.000 0.901 210 R HN 0.076 nan 8.270 nan 0.000 0.456 211 S N 0.218 115.852 115.700 -0.110 0.000 2.726 211 S HA 0.327 4.795 4.470 -0.002 0.000 0.308 211 S C -0.494 173.979 174.600 -0.212 0.000 1.115 211 S CA -0.715 57.401 58.200 -0.141 0.000 0.965 211 S CB 1.797 64.852 63.200 -0.241 0.000 1.145 211 S HN 0.050 nan 8.310 nan 0.000 0.532 212 I N 2.728 123.070 120.570 -0.379 0.000 2.227 212 I HA 0.525 4.694 4.170 -0.002 0.000 0.297 212 I C -0.403 175.378 176.117 -0.560 0.000 1.173 212 I CA 0.045 60.733 61.300 -1.020 0.000 1.356 212 I CB -1.367 36.106 38.000 -0.878 0.000 1.485 212 I HN 0.617 nan 8.210 nan 0.000 0.604 213 A N 5.001 127.669 122.820 -0.254 0.000 2.604 213 A HA 0.706 5.025 4.320 -0.002 0.000 0.295 213 A C -0.495 177.246 177.584 0.261 0.000 1.067 213 A CA -0.254 51.827 52.037 0.073 0.000 0.683 213 A CB 1.515 20.411 19.000 -0.172 0.000 1.281 213 A HN 0.611 nan 8.150 nan 0.000 0.407 214 S N -0.180 115.637 115.700 0.194 0.000 2.801 214 S HA 0.622 5.090 4.470 -0.002 0.000 0.312 214 S C 0.905 175.552 174.600 0.078 0.000 1.112 214 S CA 0.357 58.642 58.200 0.141 0.000 0.943 214 S CB 1.091 64.363 63.200 0.119 0.000 1.269 214 S HN 0.908 nan 8.310 nan 0.000 0.558 215 S N 0.548 116.281 115.700 0.055 0.000 2.474 215 S HA 0.062 4.531 4.470 -0.002 0.000 0.235 215 S C 1.294 175.930 174.600 0.060 0.000 0.997 215 S CA 0.757 58.982 58.200 0.042 0.000 0.949 215 S CB -0.292 62.926 63.200 0.030 0.000 0.766 215 S HN 0.545 nan 8.310 nan 0.000 0.517 216 K N -0.666 119.775 120.400 0.069 0.000 2.436 216 K HA 0.329 4.647 4.320 -0.002 0.000 0.198 216 K C -0.069 176.596 176.600 0.108 0.000 1.174 216 K CA 0.081 56.413 56.287 0.075 0.000 0.951 216 K CB 0.595 33.115 32.500 0.034 0.000 1.040 216 K HN 0.191 nan 8.250 nan 0.000 0.536 217 L N 0.472 121.767 121.223 0.120 0.000 2.431 217 L HA 0.374 4.712 4.340 -0.002 0.000 0.266 217 L C -2.020 175.028 176.870 0.298 0.000 0.978 217 L CA -0.479 54.456 54.840 0.158 0.000 0.822 217 L CB 2.219 44.285 42.059 0.012 0.000 1.310 217 L HN 0.131 nan 8.230 nan 0.000 0.409 218 W N 7.074 128.450 121.300 0.128 0.000 2.587 218 W HA 0.404 5.063 4.660 -0.002 0.000 0.324 218 W C -0.808 175.793 176.519 0.137 0.000 1.008 218 W CA -1.546 55.856 57.345 0.095 0.000 1.265 218 W CB 1.321 30.806 29.460 0.041 0.000 1.328 218 W HN 0.547 nan 8.180 nan 0.000 0.432 219 M N 6.974 126.809 119.600 0.392 0.000 2.227 219 M HA 0.138 4.617 4.480 -0.002 0.000 0.349 219 M C -0.438 175.711 176.300 -0.251 0.000 1.443 219 M CA 0.881 56.161 55.300 -0.033 0.000 1.110 219 M CB 0.698 33.295 32.600 -0.004 0.000 1.773 219 M HN 0.670 nan 8.290 nan 0.000 0.463 220 L N 2.613 123.561 121.223 -0.457 0.000 2.425 220 L HA 0.344 4.683 4.340 -0.002 0.000 0.215 220 L C 0.521 177.265 176.870 -0.210 0.000 1.065 220 L CA 0.235 54.810 54.840 -0.442 0.000 0.842 220 L CB 0.114 41.859 42.059 -0.524 0.000 1.033 220 L HN 0.642 nan 8.230 nan 0.000 0.474 221 E N -0.570 119.521 120.200 -0.182 0.000 2.356 221 E HA 0.469 4.818 4.350 -0.002 0.000 0.275 221 E C -1.778 174.879 176.600 0.095 0.000 0.904 221 E CA -0.486 55.900 56.400 -0.023 0.000 0.757 221 E CB 3.387 33.110 29.700 0.038 0.000 1.232 221 E HN -0.179 nan 8.360 nan 0.000 0.442 222 F N 1.006 120.989 119.950 0.054 0.000 2.628 222 F HA 0.463 4.989 4.527 -0.002 0.000 0.309 222 F C -1.513 174.485 175.800 0.330 0.000 1.108 222 F CA -0.233 57.857 58.000 0.151 0.000 0.971 222 F CB 1.556 40.647 39.000 0.151 0.000 1.279 222 F HN 0.452 nan 8.300 nan 0.000 0.441 223 S N 3.653 119.142 115.700 -0.351 0.000 2.556 223 S HA 0.869 5.338 4.470 -0.002 0.000 0.280 223 S C -1.647 172.799 174.600 -0.257 0.000 1.141 223 S CA -0.468 57.684 58.200 -0.079 0.000 0.883 223 S CB 1.005 64.283 63.200 0.130 0.000 1.103 223 S HN 1.369 nan 8.310 nan 0.000 0.453 224 A N 2.035 124.770 122.820 -0.141 0.000 2.355 224 A HA 1.030 5.348 4.320 -0.002 0.000 0.324 224 A C -0.702 176.903 177.584 0.036 0.000 1.117 224 A CA -0.937 51.020 52.037 -0.132 0.000 0.785 224 A CB 0.643 19.597 19.000 -0.077 0.000 1.254 224 A HN 1.918 nan 8.150 nan 0.000 0.453 225 F N -0.221 119.690 119.950 -0.066 0.000 2.719 225 F HA 0.693 5.218 4.527 -0.002 0.000 0.309 225 F C -1.769 173.915 175.800 -0.194 0.000 1.138 225 F CA -1.360 56.511 58.000 -0.215 0.000 0.943 225 F CB 1.203 40.058 39.000 -0.242 0.000 1.304 225 F HN 0.536 nan 8.300 nan 0.000 0.445 226 L N 2.517 123.684 121.223 -0.093 0.000 2.333 226 L HA 0.683 5.022 4.340 -0.002 0.000 0.280 226 L C -0.819 176.085 176.870 0.057 0.000 1.004 226 L CA -0.410 54.265 54.840 -0.274 0.000 0.820 226 L CB 1.666 43.378 42.059 -0.578 0.000 1.247 226 L HN 0.870 nan 8.230 nan 0.000 0.416 227 E N 4.926 125.213 120.200 0.144 0.000 2.222 227 E HA 0.600 4.949 4.350 -0.002 0.000 0.267 227 E C -1.291 175.346 176.600 0.061 0.000 0.884 227 E CA -0.905 55.587 56.400 0.154 0.000 0.764 227 E CB 1.584 31.343 29.700 0.098 0.000 1.169 227 E HN 0.591 nan 8.360 nan 0.000 0.413 228 R N 2.604 123.118 120.500 0.023 0.000 2.532 228 R HA 0.255 4.593 4.340 -0.002 0.000 0.295 228 R C -0.259 176.041 176.300 0.000 0.000 0.968 228 R CA -0.733 55.375 56.100 0.013 0.000 0.916 228 R CB 2.059 32.359 30.300 0.001 0.000 1.124 228 R HN 0.737 nan 8.270 nan 0.000 0.463 229 Q N 1.198 120.999 119.800 0.003 0.000 2.239 229 Q HA 0.223 4.562 4.340 -0.002 0.000 0.193 229 Q C -1.294 174.699 176.000 -0.012 0.000 1.004 229 Q CA -0.425 55.370 55.803 -0.014 0.000 1.040 229 Q CB 1.199 29.929 28.738 -0.015 0.000 1.149 229 Q HN 0.602 nan 8.270 nan 0.000 0.535 230 Q N 0.146 119.936 119.800 -0.017 0.000 3.495 230 Q HA 0.050 4.388 4.340 -0.002 0.000 0.146 230 Q C -1.082 174.908 176.000 -0.018 0.000 0.885 230 Q CA 0.327 56.122 55.803 -0.014 0.000 1.259 230 Q CB -1.344 27.388 28.738 -0.010 0.000 0.796 230 Q HN 0.885 nan 8.270 nan 0.000 0.581 231 D N -1.543 118.845 120.400 -0.019 0.000 4.486 231 D HA -0.223 4.415 4.640 -0.002 0.000 0.217 231 D C -1.409 174.874 176.300 -0.029 0.000 0.900 231 D CA 2.165 56.152 54.000 -0.022 0.000 2.015 231 D CB -2.581 38.208 40.800 -0.018 0.000 1.125 231 D HN 0.582 nan 8.370 nan 0.000 0.408 232 P HA 0.638 nan 4.420 nan 0.000 0.328 232 P C -1.292 175.981 177.300 -0.045 0.000 1.288 232 P CA -0.224 62.852 63.100 -0.039 0.000 0.786 232 P CB 0.706 32.385 31.700 -0.035 0.000 1.388 233 D N -1.784 118.579 120.400 -0.062 0.000 2.619 233 D HA 0.561 5.200 4.640 -0.002 0.000 0.241 233 D C -0.906 175.352 176.300 -0.070 0.000 1.087 233 D CA -0.297 53.656 54.000 -0.079 0.000 0.851 233 D CB 1.704 42.423 40.800 -0.134 0.000 1.474 233 D HN 0.315 nan 8.370 nan 0.000 0.478 234 T N 0.563 115.094 114.554 -0.038 0.000 2.921 234 T HA 0.653 5.002 4.350 -0.002 0.000 0.297 234 T C -1.571 173.191 174.700 0.103 0.000 1.013 234 T CA -0.702 61.410 62.100 0.020 0.000 0.990 234 T CB 0.371 69.244 68.868 0.008 0.000 1.023 234 T HN 0.481 nan 8.240 nan 0.000 0.447 235 Y N 2.398 122.623 120.300 -0.125 0.000 2.562 235 Y HA 0.625 5.173 4.550 -0.002 0.000 0.345 235 Y C -0.862 174.927 175.900 -0.185 0.000 1.045 235 Y CA -1.358 56.650 58.100 -0.153 0.000 1.028 235 Y CB 1.565 39.927 38.460 -0.162 0.000 1.297 235 Y HN 0.632 nan 8.280 nan 0.000 0.463 236 N N 2.885 121.434 118.700 -0.252 0.000 2.430 236 N HA 0.182 4.920 4.740 -0.002 0.000 0.292 236 N C -1.344 173.846 175.510 -0.533 0.000 1.051 236 N CA -0.616 52.210 53.050 -0.373 0.000 0.917 236 N CB 1.228 39.522 38.487 -0.322 0.000 1.164 236 N HN 0.608 nan 8.380 nan 0.000 0.484 237 K N 2.937 123.056 120.400 -0.469 0.000 2.276 237 K HA 0.136 4.455 4.320 -0.002 0.000 0.285 237 K C 0.476 176.921 176.600 -0.258 0.000 1.062 237 K CA -0.474 55.572 56.287 -0.401 0.000 0.918 237 K CB 0.897 33.188 32.500 -0.348 0.000 1.055 237 K HN 0.581 nan 8.250 nan 0.000 0.477 238 H N 1.453 120.476 119.070 -0.079 0.000 2.482 238 H HA 0.207 4.762 4.556 -0.002 0.000 0.286 238 H C 0.527 175.831 175.328 -0.040 0.000 1.017 238 H CA 0.660 56.679 56.048 -0.047 0.000 1.322 238 H CB 0.565 30.292 29.762 -0.058 0.000 1.426 238 H HN 0.352 nan 8.280 nan 0.000 0.546 239 L N -1.050 120.201 121.223 0.048 0.000 2.775 239 L HA 0.300 4.639 4.340 -0.002 0.000 0.263 239 L C -1.715 175.276 176.870 0.202 0.000 1.017 239 L CA -0.832 53.987 54.840 -0.035 0.000 0.891 239 L CB 3.009 44.817 42.059 -0.418 0.000 1.482 239 L HN -0.147 nan 8.230 nan 0.000 0.410 240 F N 1.863 121.865 119.950 0.087 0.000 2.688 240 F HA 0.507 5.033 4.527 -0.002 0.000 0.332 240 F C -1.174 174.699 175.800 0.121 0.000 1.131 240 F CA -0.909 57.197 58.000 0.178 0.000 1.113 240 F CB 1.199 40.319 39.000 0.200 0.000 1.359 240 F HN 0.163 nan 8.300 nan 0.000 0.551 241 V N 4.490 124.372 119.914 -0.054 0.000 3.113 241 V HA 0.860 4.978 4.120 -0.002 0.000 0.316 241 V C -1.705 173.959 176.094 -0.717 0.000 1.125 241 V CA -0.356 61.519 62.300 -0.709 0.000 1.026 241 V CB 2.561 34.012 31.823 -0.621 0.000 1.080 241 V HN 0.903 nan 8.190 nan 0.000 0.444 242 H N 2.704 121.637 119.070 -0.228 0.000 3.188 242 H HA 0.612 5.167 4.556 -0.002 0.000 0.325 242 H C -1.441 173.837 175.328 -0.085 0.000 1.033 242 H CA -0.675 55.229 56.048 -0.240 0.000 1.443 242 H CB 0.909 30.420 29.762 -0.420 0.000 1.968 242 H HN 0.750 nan 8.280 nan 0.000 0.449 254 Y N 0.680 120.993 120.300 0.022 0.000 2.757 254 Y HA 0.070 4.619 4.550 -0.002 0.000 0.344 254 Y C 1.551 177.479 175.900 0.046 0.000 1.263 254 Y CA 0.185 58.303 58.100 0.030 0.000 1.493 254 Y CB 0.421 38.898 38.460 0.028 0.000 1.342 254 Y HN 0.207 nan 8.280 nan 0.000 0.627 255 L N 2.584 123.940 121.223 0.221 0.000 2.395 255 L HA 0.179 4.518 4.340 -0.002 0.000 0.269 255 L C 0.326 177.321 176.870 0.208 0.000 1.133 255 L CA -0.455 54.494 54.840 0.182 0.000 0.812 255 L CB 0.441 42.610 42.059 0.183 0.000 1.125 255 L HN 0.631 nan 8.230 nan 0.000 0.452 256 E N 0.542 120.871 120.200 0.214 0.000 2.391 256 E HA 0.226 4.575 4.350 -0.002 0.000 0.255 256 E C -0.292 176.456 176.600 0.246 0.000 1.187 256 E CA -0.216 56.317 56.400 0.222 0.000 0.941 256 E CB 0.748 30.605 29.700 0.262 0.000 1.010 256 E HN 0.643 nan 8.360 nan 0.000 0.458 257 T N -2.233 112.388 114.554 0.112 0.000 2.861 257 T HA 0.519 4.868 4.350 -0.002 0.000 0.287 257 T C -0.585 174.063 174.700 -0.085 0.000 1.003 257 T CA -0.909 61.212 62.100 0.036 0.000 0.977 257 T CB 1.112 69.980 68.868 0.000 0.000 0.996 257 T HN 0.126 nan 8.240 nan 0.000 0.448 258 V N 2.688 122.524 119.914 -0.130 0.000 2.483 258 V HA 0.377 4.496 4.120 -0.002 0.000 0.295 258 V C 0.121 176.080 176.094 -0.224 0.000 1.035 258 V CA -0.832 61.332 62.300 -0.228 0.000 0.896 258 V CB 1.675 33.325 31.823 -0.288 0.000 0.986 258 V HN 1.025 nan 8.190 nan 0.000 0.447 259 D N 3.342 123.603 120.400 -0.232 0.000 2.342 259 D HA 0.018 4.656 4.640 -0.002 0.000 0.260 259 D C 1.006 177.076 176.300 -0.383 0.000 1.278 259 D CA -0.119 53.723 54.000 -0.264 0.000 0.910 259 D CB 0.944 41.620 40.800 -0.207 0.000 1.079 259 D HN 0.457 nan 8.370 nan 0.000 0.496 260 I N 4.901 125.151 120.570 -0.533 0.000 2.381 260 I HA -0.279 3.890 4.170 -0.002 0.000 0.255 260 I C 2.033 177.502 176.117 -1.080 0.000 1.140 260 I CA 1.489 62.315 61.300 -0.789 0.000 1.404 260 I CB 0.016 37.315 38.000 -1.167 0.000 1.075 260 I HN 0.371 nan 8.210 nan 0.000 0.433 261 R N -0.523 119.460 120.500 -0.862 0.000 2.189 261 R HA -0.058 4.281 4.340 -0.002 0.000 0.218 261 R C 1.865 177.923 176.300 -0.404 0.000 1.074 261 R CA 0.632 56.275 56.100 -0.762 0.000 0.991 261 R CB -0.186 29.937 30.300 -0.295 0.000 0.883 261 R HN 0.447 nan 8.270 nan 0.000 0.457 262 Q N 0.314 119.916 119.800 -0.330 0.000 2.435 262 Q HA -0.018 4.321 4.340 -0.002 0.000 0.207 262 Q C 1.723 177.648 176.000 -0.125 0.000 0.956 262 Q CA 0.928 56.621 55.803 -0.182 0.000 0.917 262 Q CB 0.483 29.119 28.738 -0.171 0.000 0.997 262 Q HN 0.546 nan 8.270 nan 0.000 0.497 263 I N -6.097 114.384 120.570 -0.149 0.000 4.327 263 I HA 0.107 4.276 4.170 -0.002 0.000 0.331 263 I C 1.162 177.401 176.117 0.203 0.000 1.348 263 I CA -0.263 61.058 61.300 0.035 0.000 1.152 263 I CB -0.107 37.960 38.000 0.112 0.000 1.151 263 I HN -0.238 nan 8.210 nan 0.000 0.410 264 Y N 3.625 123.967 120.300 0.071 0.000 2.132 264 Y HA -0.285 4.264 4.550 -0.001 0.000 0.280 264 Y C 2.166 178.137 175.900 0.118 0.000 1.193 264 Y CA 1.779 59.932 58.100 0.088 0.000 1.157 264 Y CB -0.693 37.776 38.460 0.015 0.000 0.966 264 Y HN 0.545 nan 8.280 nan 0.000 0.511 265 D N -1.040 119.499 120.400 0.231 0.000 2.328 265 D HA -0.032 4.606 4.640 -0.002 0.000 0.226 265 D C 0.994 177.325 176.300 0.052 0.000 1.066 265 D CA 0.288 54.365 54.000 0.128 0.000 0.861 265 D CB -0.243 40.612 40.800 0.090 0.000 0.912 265 D HN 0.272 nan 8.370 nan 0.000 0.521 266 K N -0.413 119.994 120.400 0.011 0.000 2.358 266 K HA 0.181 4.500 4.320 -0.002 0.000 0.197 266 K C -0.528 175.663 176.600 -0.682 0.000 1.025 266 K CA -0.007 56.102 56.287 -0.296 0.000 1.104 266 K CB 0.553 32.829 32.500 -0.373 0.000 0.855 266 K HN 0.063 nan 8.250 nan 0.000 0.531 267 F N 0.476 120.453 119.950 0.045 0.000 2.613 267 F HA 0.328 4.854 4.527 -0.002 0.000 0.314 267 F C -2.383 173.436 175.800 0.032 0.000 1.075 267 F CA -3.006 55.015 58.000 0.036 0.000 0.945 267 F CB 1.170 40.205 39.000 0.058 0.000 1.310 267 F HN -0.214 nan 8.300 nan 0.000 0.467 268 P HA 0.168 nan 4.420 nan 0.000 0.268 268 P C -0.529 176.818 177.300 0.080 0.000 1.205 268 P CA 0.251 63.413 63.100 0.103 0.000 0.771 268 P CB 1.240 32.989 31.700 0.080 0.000 0.858 269 E N 1.207 121.427 120.200 0.033 0.000 2.694 269 E HA 0.113 4.462 4.350 -0.002 0.000 0.224 269 E C -0.255 176.326 176.600 -0.032 0.000 1.068 269 E CA -0.337 56.054 56.400 -0.014 0.000 1.043 269 E CB -0.027 29.663 29.700 -0.018 0.000 2.367 269 E HN 0.330 nan 8.360 nan 0.000 0.565 270 K N 2.195 122.580 120.400 -0.025 0.000 2.402 270 K HA -0.006 4.312 4.320 -0.002 0.000 0.279 270 K C -0.473 176.116 176.600 -0.019 0.000 1.082 270 K CA 0.485 56.756 56.287 -0.028 0.000 1.080 270 K CB 0.359 32.847 32.500 -0.020 0.000 0.899 270 K HN 0.150 nan 8.250 nan 0.000 0.469 271 K N 0.694 121.080 120.400 -0.024 0.000 8.049 271 K HA -0.116 4.203 4.320 -0.002 0.000 0.191 271 K C 0.401 176.996 176.600 -0.009 0.000 1.592 271 K CA 1.293 57.572 56.287 -0.015 0.000 0.930 271 K CB -1.521 30.974 32.500 -0.009 0.000 0.369 271 K HN 0.704 nan 8.250 nan 0.000 0.428 272 G N 1.078 109.878 108.800 -0.000 0.000 2.716 272 G HA2 0.485 4.444 3.960 -0.002 0.000 0.296 272 G HA3 0.485 4.444 3.960 -0.002 0.000 0.296 272 G C 0.183 175.093 174.900 0.016 0.000 0.811 272 G CA 0.579 45.684 45.100 0.009 0.000 1.758 272 G HN 0.627 nan 8.290 nan 0.000 0.512 273 G N 0.775 109.582 108.800 0.012 0.000 2.680 273 G HA2 0.430 4.389 3.960 -0.002 0.000 0.290 273 G HA3 0.430 4.389 3.960 -0.002 0.000 0.290 273 G C 0.679 175.595 174.900 0.027 0.000 1.355 273 G CA -0.741 44.367 45.100 0.014 0.000 0.903 273 G HN 0.364 nan 8.290 nan 0.000 0.474 274 L N -0.043 121.206 121.223 0.043 0.000 2.027 274 L HA 0.008 4.347 4.340 -0.002 0.000 0.206 274 L C 2.904 179.805 176.870 0.053 0.000 1.074 274 L CA 1.945 56.840 54.840 0.091 0.000 0.745 274 L CB -0.182 41.950 42.059 0.123 0.000 0.898 274 L HN 0.786 nan 8.230 nan 0.000 0.433 275 K N 0.120 120.382 120.400 -0.229 0.000 2.001 275 K HA -0.286 4.033 4.320 -0.002 0.000 0.214 275 K C 1.899 178.435 176.600 -0.108 0.000 1.050 275 K CA 2.144 58.149 56.287 -0.470 0.000 0.934 275 K CB -0.197 31.835 32.500 -0.780 0.000 0.718 275 K HN 0.328 nan 8.250 nan 0.000 0.443 276 E N 0.391 120.540 120.200 -0.085 0.000 2.048 276 E HA -0.260 4.089 4.350 -0.002 0.000 0.202 276 E C 2.174 178.792 176.600 0.029 0.000 1.021 276 E CA 1.919 58.305 56.400 -0.023 0.000 0.825 276 E CB -0.214 29.475 29.700 -0.018 0.000 0.756 276 E HN 0.308 nan 8.360 nan 0.000 0.454 277 L N -0.094 121.184 121.223 0.092 0.000 2.013 277 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 277 L C 2.399 179.386 176.870 0.195 0.000 1.073 277 L CA 1.430 56.391 54.840 0.202 0.000 0.753 277 L CB -0.399 41.847 42.059 0.311 0.000 0.890 277 L HN 0.184 nan 8.230 nan 0.000 0.432 278 F N 1.237 121.085 119.950 -0.171 0.000 2.051 278 F HA -0.319 4.207 4.527 -0.001 0.000 0.296 278 F C 2.515 178.072 175.800 -0.404 0.000 1.122 278 F CA 1.948 59.491 58.000 -0.761 0.000 1.201 278 F CB -0.170 38.465 39.000 -0.609 0.000 0.978 278 F HN 0.221 nan 8.300 nan 0.000 0.472 279 E N 0.679 120.779 120.200 -0.165 0.000 2.147 279 E HA -0.301 4.048 4.350 -0.002 0.000 0.199 279 E C 2.176 178.639 176.600 -0.228 0.000 1.005 279 E CA 1.862 58.140 56.400 -0.203 0.000 0.810 279 E CB -0.686 28.981 29.700 -0.054 0.000 0.736 279 E HN 0.567 nan 8.360 nan 0.000 0.460 280 R N 1.403 121.819 120.500 -0.141 0.000 2.072 280 R HA 0.046 4.384 4.340 -0.002 0.000 0.221 280 R C 1.477 177.727 176.300 -0.082 0.000 1.166 280 R CA 1.236 57.288 56.100 -0.081 0.000 0.917 280 R CB -0.934 29.356 30.300 -0.017 0.000 0.815 280 R HN 0.237 nan 8.270 nan 0.000 0.444 281 G N 1.108 109.911 108.800 0.005 0.000 2.683 281 G HA2 0.209 4.168 3.960 -0.002 0.000 0.260 281 G HA3 0.209 4.168 3.960 -0.002 0.000 0.260 281 G C -2.289 172.626 174.900 0.026 0.000 1.238 281 G CA -1.031 44.108 45.100 0.064 0.000 0.934 281 G HN 0.379 nan 8.290 nan 0.000 0.534 282 P HA 0.121 nan 4.420 nan 0.000 0.271 282 P C 0.676 177.992 177.300 0.027 0.000 1.220 282 P CA -0.071 63.029 63.100 0.000 0.000 0.768 282 P CB 1.377 33.087 31.700 0.017 0.000 0.848 283 S N 1.287 116.894 115.700 -0.155 0.000 2.660 283 S HA -0.089 4.380 4.470 -0.002 0.000 0.228 283 S C 1.019 175.619 174.600 -0.000 0.000 0.966 283 S CA 0.066 58.126 58.200 -0.234 0.000 0.940 283 S CB -1.053 61.891 63.200 -0.427 0.000 0.773 283 S HN 0.552 nan 8.310 nan 0.000 0.535 284 N N 1.151 119.861 118.700 0.016 0.000 2.268 284 N HA 0.287 5.026 4.740 -0.002 0.000 0.204 284 N C 0.596 176.087 175.510 -0.031 0.000 1.124 284 N CA 0.330 53.367 53.050 -0.021 0.000 0.838 284 N CB 0.174 38.661 38.487 0.001 0.000 0.994 284 N HN 0.447 nan 8.380 nan 0.000 0.489 285 A N -0.431 122.422 122.820 0.056 0.000 2.538 285 A HA 0.388 4.707 4.320 -0.002 0.000 0.269 285 A C -0.666 176.812 177.584 -0.177 0.000 1.231 285 A CA -0.491 51.550 52.037 0.007 0.000 0.948 285 A CB -0.049 18.926 19.000 -0.042 0.000 1.110 285 A HN 0.122 nan 8.150 nan 0.000 0.529 286 F N -0.076 119.707 119.950 -0.279 0.000 2.388 286 F HA 0.686 5.211 4.527 -0.003 0.000 0.358 286 F C -0.492 175.041 175.800 -0.445 0.000 1.122 286 F CA -0.860 57.039 58.000 -0.169 0.000 1.056 286 F CB 1.070 40.117 39.000 0.078 0.000 1.155 286 F HN 0.078 nan 8.300 nan 0.000 0.461 287 F N 3.385 123.347 119.950 0.021 0.000 2.588 287 F HA 0.622 5.147 4.527 -0.002 0.000 0.314 287 F C -0.965 174.757 175.800 -0.131 0.000 1.069 287 F CA -1.237 56.738 58.000 -0.041 0.000 0.931 287 F CB 1.880 40.820 39.000 -0.100 0.000 1.260 287 F HN 0.123 nan 8.300 nan 0.000 0.465 288 L N 2.845 124.138 121.223 0.115 0.000 2.325 288 L HA 0.758 5.097 4.340 -0.002 0.000 0.281 288 L C -1.333 175.528 176.870 -0.015 0.000 1.004 288 L CA -0.654 54.185 54.840 -0.000 0.000 0.823 288 L CB 1.473 43.557 42.059 0.042 0.000 1.236 288 L HN 0.388 nan 8.230 nan 0.000 0.415 289 V N 4.691 124.426 119.914 -0.298 0.000 2.435 289 V HA 0.520 4.639 4.120 -0.002 0.000 0.290 289 V C -0.344 175.526 176.094 -0.373 0.000 1.030 289 V CA -0.735 61.300 62.300 -0.443 0.000 0.881 289 V CB 1.664 32.983 31.823 -0.841 0.000 0.983 289 V HN 0.766 nan 8.190 nan 0.000 0.445 290 K N 5.198 125.442 120.400 -0.260 0.000 2.367 290 K HA 0.490 4.809 4.320 -0.002 0.000 0.263 290 K C -1.287 175.144 176.600 -0.281 0.000 1.000 290 K CA -0.073 56.066 56.287 -0.247 0.000 0.891 290 K CB 0.500 32.974 32.500 -0.043 0.000 1.117 290 K HN 0.409 nan 8.250 nan 0.000 0.443 291 F N 2.978 122.785 119.950 -0.237 0.000 2.397 291 F HA 0.437 4.963 4.527 -0.002 0.000 0.331 291 F C 0.138 175.901 175.800 -0.062 0.000 1.090 291 F CA -0.785 57.219 58.000 0.007 0.000 1.065 291 F CB 1.059 40.116 39.000 0.095 0.000 1.184 291 F HN 0.317 nan 8.300 nan 0.000 0.499 292 W N 3.629 125.215 121.300 0.475 0.000 2.322 292 W HA 0.509 5.168 4.660 -0.002 0.000 0.321 292 W C -0.463 176.243 176.519 0.311 0.000 0.991 292 W CA -1.054 56.493 57.345 0.335 0.000 1.448 292 W CB 1.162 30.759 29.460 0.230 0.000 1.239 292 W HN 0.451 nan 8.180 nan 0.000 0.399 293 A N 2.619 125.704 122.820 0.442 0.000 2.440 293 A HA 0.109 4.427 4.320 -0.002 0.000 0.251 293 A C -0.031 177.695 177.584 0.237 0.000 1.089 293 A CA -0.003 52.212 52.037 0.297 0.000 0.779 293 A CB 0.354 19.479 19.000 0.208 0.000 1.022 293 A HN 0.470 nan 8.150 nan 0.000 0.492 294 D N 2.508 123.027 120.400 0.199 0.000 2.347 294 D HA 0.314 4.952 4.640 -0.002 0.000 0.235 294 D C 0.288 176.679 176.300 0.152 0.000 1.149 294 D CA -0.151 53.939 54.000 0.150 0.000 0.850 294 D CB 0.460 41.323 40.800 0.105 0.000 1.061 294 D HN 0.378 nan 8.370 nan 0.000 0.487 295 L N 3.167 124.454 121.223 0.107 0.000 2.640 295 L HA 0.181 4.519 4.340 -0.002 0.000 0.230 295 L C 1.218 178.118 176.870 0.050 0.000 1.123 295 L CA -0.227 54.666 54.840 0.088 0.000 0.900 295 L CB -0.169 41.892 42.059 0.002 0.000 1.146 295 L HN 0.424 nan 8.230 nan 0.000 0.484 296 N N 1.393 120.113 118.700 0.033 0.000 2.466 296 N HA 0.049 4.788 4.740 -0.002 0.000 0.263 296 N C -0.644 174.861 175.510 -0.009 0.000 1.178 296 N CA 0.458 53.512 53.050 0.006 0.000 0.983 296 N CB 0.453 38.942 38.487 0.004 0.000 1.331 296 N HN -0.001 nan 8.380 nan 0.000 0.500 297 T N 1.756 116.304 114.554 -0.010 0.000 2.830 297 T HA 0.159 4.507 4.350 -0.002 0.000 0.322 297 T C -0.819 173.867 174.700 -0.023 0.000 1.501 297 T CA -0.693 61.391 62.100 -0.026 0.000 1.036 297 T CB 1.241 70.081 68.868 -0.047 0.000 1.379 297 T HN 0.553 nan 8.240 nan 0.000 0.493 303 G N 0.024 108.859 108.800 0.059 0.000 3.259 303 G HA2 0.221 4.180 3.960 -0.002 0.000 0.193 303 G HA3 0.221 4.180 3.960 -0.002 0.000 0.193 303 G C -0.453 174.486 174.900 0.065 0.000 1.457 303 G CA -0.537 44.594 45.100 0.052 0.000 0.771 303 G HN 0.286 nan 8.290 nan 0.000 0.765 304 S N 1.648 117.380 115.700 0.053 0.000 4.051 304 S HA 0.506 4.975 4.470 -0.002 0.000 0.215 304 S C 0.325 174.974 174.600 0.083 0.000 1.289 304 S CA 0.019 58.257 58.200 0.063 0.000 0.907 304 S CB -0.575 62.648 63.200 0.038 0.000 1.603 304 S HN 0.799 nan 8.310 nan 0.000 0.453 305 A N 2.867 125.757 122.820 0.116 0.000 2.260 305 A HA 0.644 4.962 4.320 -0.002 0.000 0.308 305 A C -0.575 177.134 177.584 0.208 0.000 1.254 305 A CA -0.562 51.540 52.037 0.107 0.000 0.874 305 A CB 0.200 19.270 19.000 0.117 0.000 1.153 305 A HN 0.667 nan 8.150 nan 0.000 0.527 306 F N 3.131 123.079 119.950 -0.004 0.000 2.411 306 F HA 0.595 5.121 4.527 -0.002 0.000 0.352 306 F C -1.201 174.583 175.800 -0.026 0.000 1.123 306 F CA -0.657 57.369 58.000 0.043 0.000 1.044 306 F CB 0.937 39.964 39.000 0.046 0.000 1.135 306 F HN 0.563 nan 8.300 nan 0.000 0.461 307 Y N 5.070 124.926 120.300 -0.741 0.000 2.504 307 Y HA 0.501 5.050 4.550 -0.002 0.000 0.339 307 Y C 0.574 175.714 175.900 -1.267 0.000 0.974 307 Y CA -0.581 57.078 58.100 -0.735 0.000 1.232 307 Y CB 1.193 39.441 38.460 -0.354 0.000 1.108 307 Y HN 0.693 nan 8.280 nan 0.000 0.509 308 G N 1.152 109.062 108.800 -1.483 0.000 2.537 308 G HA2 0.616 4.575 3.960 -0.002 0.000 0.323 308 G HA3 0.616 4.575 3.960 -0.002 0.000 0.323 308 G C -1.577 172.549 174.900 -1.290 0.000 1.207 308 G CA -0.903 43.338 45.100 -1.432 0.000 0.976 308 G HN 0.462 nan 8.290 nan 0.000 0.487 309 V N -0.315 119.216 119.914 -0.639 0.000 2.668 309 V HA 0.783 4.902 4.120 -0.002 0.000 0.304 309 V C -0.719 175.314 176.094 -0.101 0.000 1.071 309 V CA -0.468 61.606 62.300 -0.376 0.000 0.894 309 V CB 1.717 33.370 31.823 -0.283 0.000 1.008 309 V HN 0.815 nan 8.190 nan 0.000 0.425 310 S N 4.381 120.097 115.700 0.027 0.000 2.566 310 S HA 0.946 5.415 4.470 -0.002 0.000 0.298 310 S C -0.516 174.103 174.600 0.031 0.000 1.083 310 S CA -0.283 57.999 58.200 0.135 0.000 0.978 310 S CB 1.914 65.291 63.200 0.294 0.000 1.073 310 S HN 1.426 nan 8.310 nan 0.000 0.491 311 S N 1.302 117.071 115.700 0.115 0.000 2.596 311 S HA 0.725 5.193 4.470 -0.002 0.000 0.270 311 S C -1.647 172.969 174.600 0.027 0.000 1.155 311 S CA -0.865 57.378 58.200 0.072 0.000 0.827 311 S CB 1.870 65.183 63.200 0.188 0.000 1.130 311 S HN 0.697 nan 8.310 nan 0.000 0.467 312 Q N 0.427 120.094 119.800 -0.222 0.000 2.284 312 Q HA 0.573 4.911 4.340 -0.002 0.000 0.269 312 Q C -2.267 173.478 176.000 -0.426 0.000 1.026 312 Q CA -0.571 55.135 55.803 -0.162 0.000 0.831 312 Q CB 1.655 30.356 28.738 -0.061 0.000 1.322 312 Q HN 0.810 nan 8.270 nan 0.000 0.419 313 Y N 0.451 120.817 120.300 0.111 0.000 2.536 313 Y HA 0.532 5.081 4.550 -0.001 0.000 0.347 313 Y C -0.147 175.849 175.900 0.159 0.000 1.000 313 Y CA -0.862 57.291 58.100 0.088 0.000 1.051 313 Y CB 2.165 40.694 38.460 0.116 0.000 1.259 313 Y HN 0.497 nan 8.280 nan 0.000 0.468 314 E N 0.788 121.123 120.200 0.224 0.000 2.312 314 E HA 0.667 5.016 4.350 -0.002 0.000 0.267 314 E C -1.537 175.287 176.600 0.373 0.000 0.894 314 E CA -0.577 55.948 56.400 0.208 0.000 0.773 314 E CB 2.287 31.881 29.700 -0.178 0.000 1.241 314 E HN 0.561 nan 8.360 nan 0.000 0.432 315 S N 2.128 118.080 115.700 0.420 0.000 2.535 315 S HA 0.387 4.856 4.470 -0.002 0.000 0.272 315 S C -2.470 172.387 174.600 0.428 0.000 1.149 315 S CA -1.188 57.261 58.200 0.416 0.000 0.888 315 S CB 1.632 65.124 63.200 0.487 0.000 1.110 315 S HN 0.361 nan 8.310 nan 0.000 0.463 316 P HA 0.122 nan 4.420 nan 0.000 0.227 316 P C 0.159 177.716 177.300 0.429 0.000 1.161 316 P CA 0.652 63.963 63.100 0.352 0.000 0.788 316 P CB 0.180 32.019 31.700 0.231 0.000 0.822 317 E N -0.116 120.272 120.200 0.313 0.000 2.281 317 E HA 0.330 4.679 4.350 -0.002 0.000 0.262 317 E C -0.803 175.695 176.600 -0.171 0.000 0.933 317 E CA -0.980 55.486 56.400 0.110 0.000 0.809 317 E CB 1.093 30.836 29.700 0.073 0.000 1.242 317 E HN -0.283 nan 8.360 nan 0.000 0.418 318 N N 2.971 121.352 118.700 -0.532 0.000 2.439 318 N HA 0.275 5.014 4.740 -0.002 0.000 0.249 318 N C -1.272 174.126 175.510 -0.187 0.000 1.003 318 N CA 0.110 52.754 53.050 -0.678 0.000 0.942 318 N CB 0.373 38.286 38.487 -0.956 0.000 1.115 318 N HN 0.441 nan 8.380 nan 0.000 0.505 319 M N 2.020 121.636 119.600 0.026 0.000 2.775 319 M HA 0.530 5.009 4.480 -0.002 0.000 0.296 319 M C -0.442 175.865 176.300 0.011 0.000 1.248 319 M CA -0.926 54.379 55.300 0.010 0.000 0.800 319 M CB 1.891 34.476 32.600 -0.026 0.000 1.765 319 M HN 0.159 nan 8.290 nan 0.000 0.472 320 I N 2.961 123.444 120.570 -0.145 0.000 2.382 320 I HA 0.422 4.591 4.170 -0.002 0.000 0.286 320 I C -0.743 175.226 176.117 -0.248 0.000 1.002 320 I CA -0.693 60.407 61.300 -0.333 0.000 1.135 320 I CB 1.087 38.788 38.000 -0.498 0.000 1.288 320 I HN 0.574 nan 8.210 nan 0.000 0.448 321 I N 2.602 123.031 120.570 -0.234 0.000 2.377 321 I HA 0.507 4.676 4.170 -0.002 0.000 0.293 321 I C -0.306 175.717 176.117 -0.157 0.000 0.987 321 I CA -0.264 60.895 61.300 -0.235 0.000 1.185 321 I CB 1.763 39.534 38.000 -0.382 0.000 1.341 321 I HN 0.313 nan 8.210 nan 0.000 0.455 322 T N 6.077 120.553 114.554 -0.129 0.000 2.771 322 T HA 0.268 4.617 4.350 -0.002 0.000 0.291 322 T C -0.472 174.177 174.700 -0.085 0.000 0.954 322 T CA -0.292 61.762 62.100 -0.076 0.000 1.045 322 T CB 0.693 69.527 68.868 -0.058 0.000 0.917 322 T HN 0.771 nan 8.240 nan 0.000 0.484 323 C N 4.580 123.851 119.300 -0.048 0.000 2.301 323 C HA 0.767 5.226 4.460 -0.002 0.000 0.323 323 C C 0.303 175.299 174.990 0.009 0.000 1.265 323 C CA -0.649 58.345 59.018 -0.040 0.000 1.503 323 C CB -0.501 27.221 27.740 -0.030 0.000 2.195 323 C HN 0.835 nan 8.230 nan 0.000 0.477 324 S N 4.111 119.816 115.700 0.009 0.000 2.454 324 S HA 0.742 5.211 4.470 -0.002 0.000 0.306 324 S C -0.343 174.290 174.600 0.054 0.000 1.100 324 S CA -0.106 58.111 58.200 0.029 0.000 1.087 324 S CB 1.276 64.485 63.200 0.016 0.000 1.019 324 S HN 1.107 nan 8.310 nan 0.000 0.480 325 T N 4.071 118.666 114.554 0.067 0.000 2.881 325 T HA 0.495 4.844 4.350 -0.002 0.000 0.291 325 T C -1.306 173.432 174.700 0.063 0.000 0.990 325 T CA -0.689 61.467 62.100 0.093 0.000 0.976 325 T CB 0.547 69.493 68.868 0.130 0.000 0.970 325 T HN 0.653 nan 8.240 nan 0.000 0.438 326 K N 3.807 124.248 120.400 0.068 0.000 2.307 326 K HA 0.568 4.887 4.320 -0.002 0.000 0.263 326 K C -0.870 175.727 176.600 -0.006 0.000 0.973 326 K CA -0.857 55.447 56.287 0.027 0.000 0.846 326 K CB 2.065 34.594 32.500 0.049 0.000 1.100 326 K HN 0.464 nan 8.250 nan 0.000 0.438 327 V N 4.439 124.295 119.914 -0.097 0.000 2.334 327 V HA 0.170 4.288 4.120 -0.002 0.000 0.267 327 V C -0.069 175.860 176.094 -0.275 0.000 1.040 327 V CA -0.711 61.460 62.300 -0.215 0.000 0.866 327 V CB 0.095 31.775 31.823 -0.239 0.000 1.019 327 V HN 0.847 nan 8.190 nan 0.000 0.468 328 C N 3.122 122.242 119.300 -0.300 0.000 2.470 328 C HA 0.907 5.365 4.460 -0.002 0.000 0.341 328 C C 0.410 175.221 174.990 -0.298 0.000 1.190 328 C CA -0.849 58.027 59.018 -0.238 0.000 1.904 328 C CB 1.423 29.072 27.740 -0.152 0.000 2.354 328 C HN 0.838 nan 8.230 nan 0.000 0.509 329 S N -0.353 115.259 115.700 -0.147 0.000 2.779 329 S HA 0.704 5.173 4.470 -0.002 0.000 0.293 329 S C -0.594 174.028 174.600 0.036 0.000 1.150 329 S CA -0.400 57.727 58.200 -0.121 0.000 1.057 329 S CB 0.111 63.318 63.200 0.013 0.000 1.021 329 S HN 1.081 nan 8.310 nan 0.000 0.485 330 F N 1.838 121.747 119.950 -0.069 0.000 2.795 330 F HA -0.173 4.352 4.527 -0.002 0.000 0.297 330 F C 1.616 177.372 175.800 -0.074 0.000 0.699 330 F CA 1.025 58.995 58.000 -0.051 0.000 1.384 330 F CB -1.230 37.759 39.000 -0.018 0.000 1.672 330 F HN 1.394 nan 8.300 nan 0.000 0.345 331 G N -0.521 108.272 108.800 -0.012 0.000 2.241 331 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.244 331 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.244 331 G C 0.278 175.178 174.900 -0.001 0.000 0.998 331 G CA 0.179 45.250 45.100 -0.049 0.000 0.621 331 G HN 0.395 nan 8.290 nan 0.000 0.519 332 K N 1.561 121.980 120.400 0.033 0.000 2.276 332 K HA 0.304 4.623 4.320 -0.002 0.000 0.283 332 K C 0.562 177.152 176.600 -0.017 0.000 1.044 332 K CA -0.342 55.957 56.287 0.021 0.000 0.944 332 K CB 0.716 33.239 32.500 0.038 0.000 1.012 332 K HN 0.470 nan 8.250 nan 0.000 0.472 333 Q N 3.172 122.959 119.800 -0.022 0.000 2.311 333 Q HA 0.032 4.370 4.340 -0.002 0.000 0.272 333 Q C 0.573 176.523 176.000 -0.084 0.000 1.012 333 Q CA -0.086 55.684 55.803 -0.055 0.000 0.891 333 Q CB 0.894 29.615 28.738 -0.028 0.000 1.201 333 Q HN 0.548 nan 8.270 nan 0.000 0.391 334 V N 2.152 121.967 119.914 -0.165 0.000 3.621 334 V HA 0.358 4.477 4.120 -0.002 0.000 0.263 334 V C 0.182 176.120 176.094 -0.260 0.000 1.272 334 V CA 0.463 62.636 62.300 -0.211 0.000 1.080 334 V CB 0.951 32.596 31.823 -0.297 0.000 0.816 334 V HN 0.463 nan 8.190 nan 0.000 0.451 335 V N -0.044 119.718 119.914 -0.252 0.000 2.950 335 V HA 0.576 4.695 4.120 -0.002 0.000 0.295 335 V C -1.717 174.310 176.094 -0.111 0.000 1.297 335 V CA -0.282 61.908 62.300 -0.184 0.000 0.962 335 V CB 2.063 33.742 31.823 -0.239 0.000 1.081 335 V HN 0.558 nan 8.190 nan 0.000 0.432 336 E N 4.174 124.340 120.200 -0.056 0.000 2.227 336 E HA 0.657 5.006 4.350 -0.002 0.000 0.268 336 E C -1.263 175.336 176.600 -0.002 0.000 0.907 336 E CA -0.932 55.456 56.400 -0.021 0.000 0.786 336 E CB 2.054 31.750 29.700 -0.007 0.000 1.191 336 E HN 0.752 nan 8.360 nan 0.000 0.411 337 K N 2.384 122.795 120.400 0.018 0.000 2.378 337 K HA 0.511 4.830 4.320 -0.002 0.000 0.252 337 K C -1.910 174.715 176.600 0.042 0.000 0.931 337 K CA -0.698 55.608 56.287 0.033 0.000 0.794 337 K CB 1.784 34.310 32.500 0.043 0.000 1.181 337 K HN 0.254 nan 8.250 nan 0.000 0.425 338 V N 3.977 123.917 119.914 0.043 0.000 2.623 338 V HA 0.432 4.551 4.120 -0.002 0.000 0.304 338 V C -1.165 174.962 176.094 0.054 0.000 1.054 338 V CA -0.790 61.535 62.300 0.043 0.000 0.882 338 V CB 1.572 33.413 31.823 0.031 0.000 1.002 338 V HN 0.934 nan 8.190 nan 0.000 0.424 339 E N 1.995 122.232 120.200 0.061 0.000 2.272 339 E HA 0.572 4.921 4.350 -0.002 0.000 0.269 339 E C -1.196 175.448 176.600 0.074 0.000 0.877 339 E CA -0.782 55.666 56.400 0.079 0.000 0.755 339 E CB 2.255 32.017 29.700 0.103 0.000 1.192 339 E HN 0.457 nan 8.360 nan 0.000 0.422 340 T N 2.234 116.846 114.554 0.097 0.000 2.856 340 T HA 0.306 4.655 4.350 -0.002 0.000 0.292 340 T C -0.325 174.479 174.700 0.174 0.000 0.980 340 T CA -0.575 61.584 62.100 0.099 0.000 1.091 340 T CB 0.958 69.905 68.868 0.132 0.000 0.936 340 T HN 0.318 nan 8.240 nan 0.000 0.503 341 E N 1.744 122.019 120.200 0.125 0.000 2.248 341 E HA 0.380 4.729 4.350 -0.002 0.000 0.267 341 E C -1.126 175.632 176.600 0.264 0.000 0.877 341 E CA -0.534 56.018 56.400 0.253 0.000 0.759 341 E CB 2.015 31.853 29.700 0.229 0.000 1.182 341 E HN 0.616 nan 8.360 nan 0.000 0.418 342 Y N -0.032 120.394 120.300 0.210 0.000 2.534 342 Y HA 0.628 5.177 4.550 -0.002 0.000 0.329 342 Y C 0.668 176.638 175.900 0.117 0.000 1.154 342 Y CA -1.124 57.092 58.100 0.193 0.000 1.192 342 Y CB 1.587 40.110 38.460 0.105 0.000 1.275 342 Y HN 0.527 nan 8.280 nan 0.000 0.491 343 A N 1.746 124.647 122.820 0.136 0.000 2.279 343 A HA 0.755 5.074 4.320 -0.002 0.000 0.303 343 A C -0.766 176.811 177.584 -0.012 0.000 1.108 343 A CA -0.626 51.237 52.037 -0.290 0.000 0.830 343 A CB 0.913 19.736 19.000 -0.295 0.000 1.106 343 A HN 0.830 nan 8.150 nan 0.000 0.493 344 R N 0.238 120.708 120.500 -0.049 0.000 2.621 344 R HA 0.414 4.753 4.340 -0.002 0.000 0.292 344 R C -1.678 174.646 176.300 0.040 0.000 0.969 344 R CA -0.559 55.572 56.100 0.052 0.000 0.887 344 R CB 1.084 31.381 30.300 -0.005 0.000 1.180 344 R HN 0.776 nan 8.270 nan 0.000 0.450 345 Y N 2.756 123.007 120.300 -0.083 0.000 2.496 345 Y HA 0.155 4.704 4.550 -0.002 0.000 0.334 345 Y C -0.490 175.231 175.900 -0.298 0.000 1.080 345 Y CA 0.707 58.586 58.100 -0.368 0.000 1.355 345 Y CB 0.642 38.914 38.460 -0.314 0.000 1.193 345 Y HN 0.638 nan 8.280 nan 0.000 0.523 346 E N 4.814 124.448 120.200 -0.943 0.000 2.314 346 E HA 0.272 4.621 4.350 -0.002 0.000 0.272 346 E C -0.243 175.661 176.600 -1.160 0.000 0.884 346 E CA -0.681 55.236 56.400 -0.805 0.000 0.753 346 E CB 0.990 30.441 29.700 -0.416 0.000 1.213 346 E HN 0.952 nan 8.360 nan 0.000 0.432 347 N N 1.030 119.241 118.700 -0.815 0.000 1.099 347 N HA -0.324 4.415 4.740 -0.002 0.000 0.125 347 N C 0.934 175.943 175.510 -0.835 0.000 0.649 347 N CA 2.312 54.964 53.050 -0.663 0.000 0.865 347 N CB -0.879 37.329 38.487 -0.465 0.000 1.240 347 N HN 0.614 nan 8.380 nan 0.000 0.580 348 G N -0.802 107.668 108.800 -0.549 0.000 2.985 348 G HA2 0.201 4.159 3.960 -0.002 0.000 0.209 348 G HA3 0.201 4.159 3.960 -0.002 0.000 0.209 348 G C -0.107 174.715 174.900 -0.131 0.000 1.165 348 G CA 1.335 46.333 45.100 -0.170 0.000 0.776 348 G HN 0.869 nan 8.290 nan 0.000 0.541 349 H N -2.796 116.071 119.070 -0.337 0.000 3.199 349 H HA 0.703 5.258 4.556 -0.002 0.000 0.292 349 H C -1.735 173.288 175.328 -0.507 0.000 1.600 349 H CA -1.598 54.336 56.048 -0.191 0.000 1.235 349 H CB 0.853 30.631 29.762 0.027 0.000 1.839 349 H HN -0.030 nan 8.280 nan 0.000 0.623 350 Y N -0.282 120.130 120.300 0.187 0.000 2.409 350 Y HA 0.528 5.078 4.550 -0.001 0.000 0.343 350 Y C -0.707 175.175 175.900 -0.031 0.000 0.973 350 Y CA -0.951 57.157 58.100 0.014 0.000 1.064 350 Y CB 1.899 40.368 38.460 0.016 0.000 1.207 350 Y HN 0.285 nan 8.280 nan 0.000 0.452 351 L N 3.398 124.569 121.223 -0.086 0.000 2.334 351 L HA 0.555 4.894 4.340 -0.002 0.000 0.273 351 L C -1.414 175.268 176.870 -0.313 0.000 1.013 351 L CA -1.026 53.771 54.840 -0.070 0.000 0.816 351 L CB 1.540 43.591 42.059 -0.013 0.000 1.278 351 L HN 0.583 nan 8.230 nan 0.000 0.431 352 Y N 1.232 121.649 120.300 0.195 0.000 2.326 352 Y HA 0.517 5.066 4.550 -0.002 0.000 0.329 352 Y C -0.264 175.784 175.900 0.246 0.000 0.973 352 Y CA -0.672 57.560 58.100 0.220 0.000 1.162 352 Y CB 1.702 40.298 38.460 0.227 0.000 1.147 352 Y HN 0.441 nan 8.280 nan 0.000 0.456 353 R N 4.014 124.691 120.500 0.296 0.000 2.393 353 R HA 0.614 4.953 4.340 -0.002 0.000 0.315 353 R C -1.461 175.002 176.300 0.273 0.000 0.952 353 R CA -0.345 55.900 56.100 0.241 0.000 0.842 353 R CB 0.759 31.133 30.300 0.124 0.000 1.163 353 R HN 0.763 nan 8.270 nan 0.000 0.450 354 I N 4.285 125.038 120.570 0.304 0.000 2.331 354 I HA 0.219 4.388 4.170 -0.002 0.000 0.292 354 I C -0.049 176.249 176.117 0.302 0.000 0.998 354 I CA -0.464 61.005 61.300 0.283 0.000 1.267 354 I CB 1.198 39.367 38.000 0.281 0.000 1.386 354 I HN 0.604 nan 8.210 nan 0.000 0.476 355 H N 6.952 126.118 119.070 0.160 0.000 2.572 355 H HA 0.346 4.901 4.556 -0.002 0.000 0.359 355 H C -0.106 175.341 175.328 0.198 0.000 1.134 355 H CA -0.835 55.311 56.048 0.163 0.000 1.187 355 H CB 1.266 31.105 29.762 0.127 0.000 1.597 355 H HN 0.523 nan 8.280 nan 0.000 0.524 356 R N 2.299 122.716 120.500 -0.138 0.000 2.569 356 R HA -0.202 4.136 4.340 -0.002 0.000 0.212 356 R C 0.570 176.980 176.300 0.184 0.000 0.741 356 R CA 0.719 56.877 56.100 0.096 0.000 0.499 356 R CB -1.401 28.887 30.300 -0.021 0.000 1.224 356 R HN 0.531 nan 8.270 nan 0.000 0.522 357 S N 0.822 116.598 115.700 0.127 0.000 2.587 357 S HA 0.050 4.519 4.470 -0.002 0.000 0.257 357 S C -1.788 172.917 174.600 0.174 0.000 1.397 357 S CA -0.503 57.769 58.200 0.120 0.000 0.983 357 S CB 0.503 63.742 63.200 0.066 0.000 0.885 357 S HN 0.240 nan 8.310 nan 0.000 0.556 358 P HA 0.465 nan 4.420 nan 0.000 0.285 358 P C -1.329 175.941 177.300 -0.050 0.000 1.280 358 P CA -0.804 62.322 63.100 0.043 0.000 0.862 358 P CB 0.652 32.466 31.700 0.191 0.000 1.153 359 L N 2.481 123.627 121.223 -0.127 0.000 2.295 359 L HA 0.360 4.699 4.340 -0.002 0.000 0.285 359 L C -0.355 176.478 176.870 -0.061 0.000 1.035 359 L CA -0.540 54.240 54.840 -0.100 0.000 0.806 359 L CB 0.109 42.081 42.059 -0.145 0.000 1.214 359 L HN 0.562 nan 8.230 nan 0.000 0.426 360 C N 2.718 122.010 119.300 -0.014 0.000 2.597 360 C HA 0.045 4.504 4.460 -0.002 0.000 0.412 360 C C 1.813 176.796 174.990 -0.012 0.000 1.348 360 C CA -0.756 58.270 59.018 0.013 0.000 1.769 360 C CB -0.244 27.528 27.740 0.053 0.000 2.641 360 C HN 0.883 nan 8.230 nan 0.000 0.612 361 E N 0.542 120.732 120.200 -0.016 0.000 2.097 361 E HA -0.226 4.123 4.350 -0.002 0.000 0.196 361 E C 1.595 178.163 176.600 -0.053 0.000 1.000 361 E CA 1.801 58.161 56.400 -0.067 0.000 0.804 361 E CB -0.422 29.250 29.700 -0.047 0.000 0.740 361 E HN 0.975 nan 8.360 nan 0.000 0.454 362 Y N 0.987 121.241 120.300 -0.077 0.000 2.014 362 Y HA -0.328 4.221 4.550 -0.001 0.000 0.272 362 Y C 2.440 178.312 175.900 -0.046 0.000 1.164 362 Y CA 2.264 60.332 58.100 -0.054 0.000 1.114 362 Y CB -0.259 38.181 38.460 -0.033 0.000 0.961 362 Y HN -0.017 nan 8.280 nan 0.000 0.489 363 M N -0.048 119.684 119.600 0.221 0.000 2.108 363 M HA -0.251 4.228 4.480 -0.002 0.000 0.261 363 M C 2.304 178.550 176.300 -0.090 0.000 1.066 363 M CA 1.666 57.041 55.300 0.125 0.000 1.107 363 M CB -1.220 31.444 32.600 0.106 0.000 1.356 363 M HN 0.465 nan 8.290 nan 0.000 0.406 364 I N 0.261 120.698 120.570 -0.221 0.000 2.163 364 I HA -0.361 3.807 4.170 -0.002 0.000 0.243 364 I C 1.874 177.788 176.117 -0.338 0.000 1.085 364 I CA 1.549 62.587 61.300 -0.437 0.000 1.347 364 I CB -0.661 36.982 38.000 -0.595 0.000 1.044 364 I HN 0.439 nan 8.210 nan 0.000 0.408 365 N N 0.516 119.022 118.700 -0.324 0.000 2.084 365 N HA -0.230 4.509 4.740 -0.002 0.000 0.190 365 N C 1.877 177.289 175.510 -0.164 0.000 1.030 365 N CA 1.085 53.952 53.050 -0.305 0.000 0.849 365 N CB -0.288 38.022 38.487 -0.294 0.000 1.012 365 N HN 0.156 nan 8.380 nan 0.000 0.423 366 F N 2.285 122.011 119.950 -0.374 0.000 2.087 366 F HA -0.192 4.334 4.527 -0.002 0.000 0.299 366 F C 1.865 177.506 175.800 -0.266 0.000 1.100 366 F CA 1.320 59.104 58.000 -0.359 0.000 1.226 366 F CB -0.493 38.264 39.000 -0.406 0.000 0.983 366 F HN 0.016 nan 8.300 nan 0.000 0.479 367 I N -0.826 119.568 120.570 -0.293 0.000 2.286 367 I HA -0.343 3.826 4.170 -0.002 0.000 0.248 367 I C 2.531 178.536 176.117 -0.187 0.000 1.115 367 I CA 1.540 62.633 61.300 -0.345 0.000 1.392 367 I CB -0.965 36.879 38.000 -0.260 0.000 1.065 367 I HN 0.274 nan 8.210 nan 0.000 0.418 368 H N 1.483 120.415 119.070 -0.231 0.000 2.270 368 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 368 H C 2.266 177.510 175.328 -0.140 0.000 1.077 368 H CA 1.239 57.197 56.048 -0.149 0.000 1.294 368 H CB 0.034 29.715 29.762 -0.135 0.000 1.371 368 H HN 0.265 nan 8.280 nan 0.000 0.491 369 K N 0.711 121.091 120.400 -0.034 0.000 2.074 369 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 369 K C 2.380 178.910 176.600 -0.117 0.000 1.048 369 K CA 0.795 57.040 56.287 -0.070 0.000 0.926 369 K CB -0.242 32.214 32.500 -0.074 0.000 0.713 369 K HN 0.238 nan 8.250 nan 0.000 0.444 370 L N 1.198 122.251 121.223 -0.284 0.000 1.961 370 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 370 L C 2.502 179.254 176.870 -0.196 0.000 1.072 370 L CA 1.528 56.166 54.840 -0.338 0.000 0.749 370 L CB -0.416 41.288 42.059 -0.590 0.000 0.889 370 L HN 0.182 nan 8.230 nan 0.000 0.432 371 K N -0.874 119.420 120.400 -0.177 0.000 2.228 371 K HA -0.262 4.057 4.320 -0.002 0.000 0.205 371 K C 0.953 177.510 176.600 -0.071 0.000 1.045 371 K CA 1.193 57.408 56.287 -0.119 0.000 0.931 371 K CB -0.272 32.157 32.500 -0.119 0.000 0.727 371 K HN 0.298 nan 8.250 nan 0.000 0.458 372 H N 0.340 119.333 119.070 -0.129 0.000 2.794 372 H HA 0.245 4.800 4.556 -0.002 0.000 0.256 372 H C -0.941 174.330 175.328 -0.094 0.000 1.637 372 H CA -0.137 55.853 56.048 -0.095 0.000 1.222 372 H CB -0.378 29.341 29.762 -0.072 0.000 1.545 372 H HN -0.054 nan 8.280 nan 0.000 0.518 373 L N 1.532 122.661 121.223 -0.158 0.000 2.386 373 L HA 0.289 4.628 4.340 -0.002 0.000 0.271 373 L C -1.266 175.486 176.870 -0.195 0.000 0.993 373 L CA -2.127 52.618 54.840 -0.159 0.000 0.819 373 L CB 2.473 44.449 42.059 -0.138 0.000 1.294 373 L HN 0.314 nan 8.230 nan 0.000 0.414 374 P HA -0.100 nan 4.420 nan 0.000 0.216 374 P C -0.223 176.969 177.300 -0.180 0.000 1.150 374 P CA 1.366 64.364 63.100 -0.170 0.000 0.843 374 P CB 0.402 32.022 31.700 -0.134 0.000 0.787 375 E N -1.616 118.418 120.200 -0.276 0.000 2.340 375 E HA 0.200 4.549 4.350 -0.002 0.000 0.273 375 E C 0.482 176.866 176.600 -0.361 0.000 0.891 375 E CA -0.718 55.472 56.400 -0.351 0.000 0.757 375 E CB 1.999 31.284 29.700 -0.691 0.000 1.231 375 E HN -0.118 nan 8.360 nan 0.000 0.439 376 K N 0.643 120.942 120.400 -0.169 0.000 2.063 376 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 376 K C 1.957 178.522 176.600 -0.058 0.000 1.048 376 K CA 2.036 58.282 56.287 -0.068 0.000 0.928 376 K CB -0.295 32.235 32.500 0.049 0.000 0.713 376 K HN 0.516 nan 8.250 nan 0.000 0.442 377 Y N -0.642 119.679 120.300 0.035 0.000 2.333 377 Y HA -0.115 4.434 4.550 -0.002 0.000 0.290 377 Y C 1.891 177.812 175.900 0.036 0.000 1.144 377 Y CA 0.776 58.904 58.100 0.046 0.000 1.228 377 Y CB -0.727 37.761 38.460 0.047 0.000 0.985 377 Y HN -0.069 nan 8.280 nan 0.000 0.542 378 M N -0.032 119.347 119.600 -0.368 0.000 2.159 378 M HA -0.162 4.317 4.480 -0.002 0.000 0.263 378 M C 2.157 178.409 176.300 -0.080 0.000 1.063 378 M CA 1.892 57.082 55.300 -0.183 0.000 1.110 378 M CB -0.409 32.022 32.600 -0.282 0.000 1.374 378 M HN 0.394 nan 8.290 nan 0.000 0.411 379 M N 0.225 119.762 119.600 -0.105 0.000 2.067 379 M HA -0.217 4.262 4.480 -0.002 0.000 0.260 379 M C 1.741 178.033 176.300 -0.013 0.000 1.069 379 M CA 1.955 57.205 55.300 -0.085 0.000 1.117 379 M CB -0.837 31.701 32.600 -0.103 0.000 1.334 379 M HN 0.350 nan 8.290 nan 0.000 0.407 380 N N -0.408 118.319 118.700 0.045 0.000 2.137 380 N HA -0.173 4.565 4.740 -0.002 0.000 0.190 380 N C 1.776 177.343 175.510 0.094 0.000 1.017 380 N CA 1.412 54.520 53.050 0.095 0.000 0.859 380 N CB -0.138 38.436 38.487 0.145 0.000 1.002 380 N HN 0.215 nan 8.380 nan 0.000 0.428 381 S N -0.019 115.736 115.700 0.092 0.000 2.368 381 S HA -0.053 4.416 4.470 -0.002 0.000 0.224 381 S C 2.021 176.666 174.600 0.074 0.000 1.029 381 S CA 0.605 58.861 58.200 0.093 0.000 0.988 381 S CB -0.069 63.194 63.200 0.106 0.000 0.838 381 S HN 0.095 nan 8.310 nan 0.000 0.462 382 V N 2.169 122.119 119.914 0.059 0.000 2.358 382 V HA -0.120 3.999 4.120 -0.002 0.000 0.246 382 V C 2.209 178.364 176.094 0.101 0.000 1.047 382 V CA 1.453 63.795 62.300 0.070 0.000 1.035 382 V CB -0.688 31.169 31.823 0.057 0.000 0.658 382 V HN 0.456 nan 8.190 nan 0.000 0.452 383 L N -0.357 120.939 121.223 0.122 0.000 2.187 383 L HA -0.173 4.166 4.340 -0.002 0.000 0.213 383 L C 2.679 179.654 176.870 0.176 0.000 1.100 383 L CA 1.082 56.049 54.840 0.212 0.000 0.765 383 L CB -0.726 41.456 42.059 0.206 0.000 0.904 383 L HN 0.332 nan 8.230 nan 0.000 0.437 384 E N 1.021 121.277 120.200 0.093 0.000 2.164 384 E HA -0.263 4.086 4.350 -0.002 0.000 0.206 384 E C 1.031 177.615 176.600 -0.028 0.000 1.032 384 E CA 1.818 58.243 56.400 0.041 0.000 0.832 384 E CB -0.520 29.200 29.700 0.034 0.000 0.742 384 E HN 0.703 nan 8.360 nan 0.000 0.460 385 N N -0.926 117.703 118.700 -0.119 0.000 2.321 385 N HA 0.121 4.860 4.740 -0.002 0.000 0.242 385 N C -0.586 174.775 175.510 -0.247 0.000 1.141 385 N CA -0.258 52.591 53.050 -0.334 0.000 0.864 385 N CB 0.253 38.185 38.487 -0.926 0.000 1.100 385 N HN -0.041 nan 8.380 nan 0.000 0.510 386 F N 2.019 121.867 119.950 -0.170 0.000 2.449 386 F HA 0.494 5.021 4.527 -0.001 0.000 0.342 386 F C -0.208 175.594 175.800 0.004 0.000 1.127 386 F CA -0.542 57.392 58.000 -0.110 0.000 0.975 386 F CB 1.065 40.058 39.000 -0.012 0.000 1.146 386 F HN -0.084 nan 8.300 nan 0.000 0.444 387 T N 3.761 117.916 114.554 -0.665 0.000 2.901 387 T HA 0.746 5.094 4.350 -0.002 0.000 0.293 387 T C -0.967 173.502 174.700 -0.385 0.000 1.084 387 T CA -0.826 61.030 62.100 -0.408 0.000 1.008 387 T CB 1.964 70.472 68.868 -0.600 0.000 1.170 387 T HN 0.515 nan 8.240 nan 0.000 0.509 388 I N 1.484 122.134 120.570 0.133 0.000 2.468 388 I HA 0.372 4.541 4.170 -0.002 0.000 0.285 388 I C -0.789 175.605 176.117 0.462 0.000 1.039 388 I CA -0.883 60.549 61.300 0.219 0.000 1.074 388 I CB 1.934 40.086 38.000 0.254 0.000 1.228 388 I HN 0.478 nan 8.210 nan 0.000 0.436 389 L N 6.528 127.969 121.223 0.364 0.000 2.289 389 L HA 0.439 4.778 4.340 -0.002 0.000 0.285 389 L C -0.406 176.565 176.870 0.170 0.000 1.049 389 L CA -0.224 54.737 54.840 0.202 0.000 0.804 389 L CB 1.506 43.638 42.059 0.122 0.000 1.195 389 L HN 0.687 nan 8.230 nan 0.000 0.428 390 Q N 4.632 124.526 119.800 0.156 0.000 2.401 390 Q HA 0.421 4.760 4.340 -0.002 0.000 0.260 390 Q C -1.993 174.032 176.000 0.040 0.000 1.034 390 Q CA -0.609 55.288 55.803 0.157 0.000 0.737 390 Q CB 1.733 30.668 28.738 0.328 0.000 1.227 390 Q HN 0.484 nan 8.270 nan 0.000 0.488 391 V N 4.359 124.276 119.914 0.006 0.000 2.370 391 V HA 0.392 4.511 4.120 -0.002 0.000 0.283 391 V C -0.284 175.770 176.094 -0.067 0.000 1.023 391 V CA -0.711 61.554 62.300 -0.058 0.000 0.857 391 V CB 1.593 33.385 31.823 -0.051 0.000 0.985 391 V HN 0.599 nan 8.190 nan 0.000 0.443 392 V N 4.906 124.750 119.914 -0.116 0.000 2.328 392 V HA 0.534 4.653 4.120 -0.002 0.000 0.278 392 V C 0.470 176.469 176.094 -0.158 0.000 1.021 392 V CA -0.289 61.914 62.300 -0.161 0.000 0.838 392 V CB 1.469 33.136 31.823 -0.262 0.000 0.999 392 V HN 1.030 nan 8.190 nan 0.000 0.447 393 T N 0.877 115.352 114.554 -0.132 0.000 2.950 393 T HA 0.422 4.771 4.350 -0.002 0.000 0.288 393 T C -0.173 174.451 174.700 -0.127 0.000 1.035 393 T CA -0.856 61.176 62.100 -0.113 0.000 1.028 393 T CB 1.785 70.608 68.868 -0.075 0.000 1.109 393 T HN 0.461 nan 8.240 nan 0.000 0.514 394 N N 0.847 119.482 118.700 -0.108 0.000 2.442 394 N HA 0.087 4.825 4.740 -0.002 0.000 0.265 394 N C 1.192 176.650 175.510 -0.086 0.000 1.138 394 N CA -0.377 52.609 53.050 -0.106 0.000 0.956 394 N CB 0.940 39.377 38.487 -0.083 0.000 1.067 394 N HN 0.565 nan 8.380 nan 0.000 0.474 395 R N 2.858 123.298 120.500 -0.100 0.000 2.083 395 R HA -0.145 4.194 4.340 -0.002 0.000 0.237 395 R C 0.308 176.576 176.300 -0.054 0.000 1.137 395 R CA 1.701 57.754 56.100 -0.079 0.000 0.951 395 R CB 0.047 30.284 30.300 -0.105 0.000 0.851 395 R HN 0.669 nan 8.270 nan 0.000 0.434 396 D N -0.428 119.940 120.400 -0.055 0.000 2.110 396 D HA -0.065 4.574 4.640 -0.002 0.000 0.202 396 D C 0.774 177.057 176.300 -0.029 0.000 0.975 396 D CA 1.232 55.211 54.000 -0.036 0.000 0.839 396 D CB -0.248 40.531 40.800 -0.034 0.000 0.996 396 D HN 0.279 nan 8.370 nan 0.000 0.464 397 T N -0.036 114.498 114.554 -0.034 0.000 2.733 397 T HA 0.183 4.532 4.350 -0.002 0.000 0.294 397 T C 0.539 175.220 174.700 -0.033 0.000 0.956 397 T CA -0.731 61.352 62.100 -0.028 0.000 0.987 397 T CB 1.204 70.056 68.868 -0.027 0.000 0.920 397 T HN -0.085 nan 8.240 nan 0.000 0.470 398 Q N 2.068 121.852 119.800 -0.026 0.000 2.362 398 Q HA 0.018 4.357 4.340 -0.002 0.000 0.210 398 Q C 0.463 176.446 176.000 -0.028 0.000 0.924 398 Q CA 0.172 55.958 55.803 -0.028 0.000 0.982 398 Q CB -0.129 28.597 28.738 -0.020 0.000 1.028 398 Q HN 0.787 nan 8.270 nan 0.000 0.482 399 E N 1.361 121.542 120.200 -0.032 0.000 2.384 399 E HA 0.023 4.372 4.350 -0.002 0.000 0.266 399 E C -0.710 175.866 176.600 -0.041 0.000 1.012 399 E CA 0.080 56.463 56.400 -0.029 0.000 0.901 399 E CB 0.717 30.400 29.700 -0.028 0.000 0.967 399 E HN -0.033 nan 8.360 nan 0.000 0.435 400 T N 5.829 120.365 114.554 -0.030 0.000 2.761 400 T HA 0.112 4.461 4.350 -0.002 0.000 0.296 400 T C 0.783 175.437 174.700 -0.077 0.000 0.934 400 T CA -0.604 61.460 62.100 -0.060 0.000 1.091 400 T CB 0.603 69.447 68.868 -0.041 0.000 0.896 400 T HN 0.360 nan 8.240 nan 0.000 0.515 401 L N 3.791 124.951 121.223 -0.106 0.000 2.221 401 L HA 0.469 4.808 4.340 -0.002 0.000 0.202 401 L C 0.371 177.194 176.870 -0.078 0.000 1.074 401 L CA 1.192 55.980 54.840 -0.087 0.000 0.795 401 L CB -0.263 41.721 42.059 -0.126 0.000 0.960 401 L HN 0.522 nan 8.230 nan 0.000 0.458 402 L N -1.539 119.602 121.223 -0.135 0.000 2.505 402 L HA 0.360 4.699 4.340 -0.002 0.000 0.259 402 L C -1.628 175.098 176.870 -0.240 0.000 0.952 402 L CA -0.448 54.323 54.840 -0.114 0.000 0.840 402 L CB 2.764 44.815 42.059 -0.015 0.000 1.358 402 L HN -0.152 nan 8.230 nan 0.000 0.409 403 C N 4.779 123.865 119.300 -0.356 0.000 2.442 403 C HA 0.681 5.140 4.460 -0.002 0.000 0.335 403 C C -0.637 174.227 174.990 -0.210 0.000 1.134 403 C CA -0.328 58.445 59.018 -0.408 0.000 1.344 403 C CB -0.063 27.115 27.740 -0.937 0.000 1.956 403 C HN 0.643 nan 8.230 nan 0.000 0.438 404 I N 5.690 126.172 120.570 -0.147 0.000 2.406 404 I HA 0.593 4.761 4.170 -0.002 0.000 0.290 404 I C 0.530 176.433 176.117 -0.357 0.000 0.999 404 I CA -0.155 60.998 61.300 -0.246 0.000 1.124 404 I CB 1.759 39.546 38.000 -0.356 0.000 1.289 404 I HN 0.765 nan 8.210 nan 0.000 0.441 405 A N 6.245 128.824 122.820 -0.402 0.000 2.306 405 A HA 0.760 5.079 4.320 -0.002 0.000 0.314 405 A C -1.434 175.937 177.584 -0.354 0.000 1.164 405 A CA -0.203 51.632 52.037 -0.337 0.000 0.822 405 A CB 0.422 19.189 19.000 -0.388 0.000 1.130 405 A HN 0.608 nan 8.150 nan 0.000 0.496 406 Y N 0.596 120.937 120.300 0.069 0.000 2.391 406 Y HA 0.560 5.109 4.550 -0.002 0.000 0.341 406 Y C -0.100 175.747 175.900 -0.089 0.000 0.965 406 Y CA -0.610 57.428 58.100 -0.103 0.000 1.067 406 Y CB 2.344 40.766 38.460 -0.062 0.000 1.199 406 Y HN 0.527 nan 8.280 nan 0.000 0.450 407 V N 4.982 124.807 119.914 -0.147 0.000 2.709 407 V HA 0.610 4.728 4.120 -0.002 0.000 0.308 407 V C -1.627 174.306 176.094 -0.268 0.000 1.062 407 V CA -0.994 61.258 62.300 -0.080 0.000 0.901 407 V CB 1.537 33.356 31.823 -0.008 0.000 1.003 407 V HN 0.599 nan 8.190 nan 0.000 0.425 408 F N 3.764 123.830 119.950 0.194 0.000 2.522 408 F HA 0.714 5.240 4.527 -0.002 0.000 0.324 408 F C 0.324 176.130 175.800 0.009 0.000 1.077 408 F CA -0.409 57.684 58.000 0.155 0.000 0.944 408 F CB 2.077 41.240 39.000 0.272 0.000 1.175 408 F HN 0.431 nan 8.300 nan 0.000 0.468 409 E N 0.335 120.592 120.200 0.095 0.000 2.416 409 E HA 0.602 4.951 4.350 -0.002 0.000 0.273 409 E C -1.648 175.052 176.600 0.167 0.000 0.935 409 E CA -0.962 55.464 56.400 0.042 0.000 0.784 409 E CB 2.999 32.603 29.700 -0.160 0.000 1.301 409 E HN 0.277 nan 8.360 nan 0.000 0.454 410 V N 2.245 122.280 119.914 0.203 0.000 2.465 410 V HA 0.186 4.305 4.120 -0.002 0.000 0.279 410 V C 0.097 176.402 176.094 0.352 0.000 1.045 410 V CA -0.489 61.948 62.300 0.227 0.000 0.938 410 V CB 1.212 33.105 31.823 0.116 0.000 0.986 410 V HN 0.748 nan 8.190 nan 0.000 0.467 411 S N 3.924 119.841 115.700 0.362 0.000 2.600 411 S HA 0.476 4.945 4.470 -0.002 0.000 0.265 411 S C 1.066 175.773 174.600 0.178 0.000 1.325 411 S CA -0.004 58.383 58.200 0.313 0.000 1.002 411 S CB 1.438 64.788 63.200 0.250 0.000 0.921 411 S HN 0.980 nan 8.310 nan 0.000 0.554 412 A N 1.501 124.393 122.820 0.120 0.000 2.030 412 A HA 0.291 4.609 4.320 -0.002 0.000 0.215 412 A C 1.403 179.020 177.584 0.055 0.000 1.164 412 A CA 0.090 52.178 52.037 0.084 0.000 0.697 412 A CB -0.963 18.078 19.000 0.068 0.000 0.827 412 A HN 0.732 nan 8.150 nan 0.000 0.457 418 Q N 0.756 120.805 119.800 0.414 0.000 2.693 418 Q HA 0.794 5.133 4.340 -0.002 0.000 0.306 418 Q C -1.110 175.285 176.000 0.657 0.000 0.969 418 Q CA -0.648 55.377 55.803 0.370 0.000 0.757 418 Q CB 2.022 30.810 28.738 0.084 0.000 1.494 418 Q HN 1.117 nan 8.270 nan 0.000 0.459 419 H N -1.244 118.040 119.070 0.356 0.000 3.042 419 H HA 0.499 5.054 4.556 -0.002 0.000 0.346 419 H C -1.367 173.940 175.328 -0.035 0.000 1.294 419 H CA -0.746 55.462 56.048 0.266 0.000 1.141 419 H CB 1.229 31.070 29.762 0.132 0.000 1.872 419 H HN 0.594 nan 8.280 nan 0.000 0.541 420 H N 1.580 120.742 119.070 0.154 0.000 2.538 420 H HA 0.470 5.024 4.556 -0.002 0.000 0.353 420 H C -0.284 174.765 175.328 -0.465 0.000 1.109 420 H CA -0.634 55.312 56.048 -0.171 0.000 1.192 420 H CB 2.409 32.069 29.762 -0.169 0.000 1.555 420 H HN 0.471 nan 8.280 nan 0.000 0.518 421 I N 3.700 124.039 120.570 -0.386 0.000 2.404 421 I HA 0.213 4.382 4.170 -0.002 0.000 0.293 421 I C -0.969 174.896 176.117 -0.420 0.000 0.992 421 I CA -0.650 60.441 61.300 -0.348 0.000 1.149 421 I CB 1.027 38.930 38.000 -0.162 0.000 1.315 421 I HN 0.356 nan 8.210 nan 0.000 0.446 422 Y N 4.414 124.775 120.300 0.102 0.000 2.425 422 Y HA 0.475 5.023 4.550 -0.002 0.000 0.344 422 Y C 0.133 176.128 175.900 0.160 0.000 0.969 422 Y CA -0.959 57.206 58.100 0.108 0.000 1.052 422 Y CB 1.390 39.864 38.460 0.023 0.000 1.215 422 Y HN 0.360 nan 8.280 nan 0.000 0.451 423 R N 2.902 123.563 120.500 0.269 0.000 2.449 423 R HA 0.287 4.626 4.340 -0.002 0.000 0.296 423 R C -0.961 175.328 176.300 -0.019 0.000 1.047 423 R CA -0.207 55.909 56.100 0.027 0.000 1.018 423 R CB 0.371 30.684 30.300 0.023 0.000 0.962 423 R HN 0.615 nan 8.270 nan 0.000 0.428 424 L N 4.441 125.602 121.223 -0.103 0.000 2.292 424 L HA 0.387 4.726 4.340 -0.002 0.000 0.284 424 L C -0.075 176.727 176.870 -0.113 0.000 1.065 424 L CA -0.595 54.166 54.840 -0.132 0.000 0.806 424 L CB 1.400 43.368 42.059 -0.152 0.000 1.175 424 L HN 0.388 nan 8.230 nan 0.000 0.431 425 V N 0.969 120.766 119.914 -0.196 0.000 3.007 425 V HA 0.846 4.965 4.120 -0.002 0.000 0.311 425 V C -0.609 175.397 176.094 -0.146 0.000 1.120 425 V CA -0.726 61.532 62.300 -0.071 0.000 0.980 425 V CB 1.947 33.741 31.823 -0.048 0.000 1.033 425 V HN 0.891 nan 8.190 nan 0.000 0.429 426 K N 0.000 120.427 120.400 0.045 0.000 2.780 426 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 426 K CA 0.000 56.305 56.287 0.030 0.000 0.838 426 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543