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_G DATA FIRST_RESID 208 DATA SEQUENCE SMRSIASSKL WMLEFSAFLE RQQDPDTYNK HLFVHISQXX XXXSDPYLET DATA SEQUENCE VDIRQIYDKF PEXXGGLKEL FERGPSNAFF LVKFWADLNT NXXXXXXXXY DATA SEQUENCE GVSSQYESPE NMIITCSTKV CXXXXXXXXX VETEYARYEN GHYLYRIHRS DATA SEQUENCE PLCEYMINFI HKLKHLPEKY MMNSVLENFT ILQVVTNRDT QETLLCIAYV DATA SEQUENCE FEVSXXXXXA 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 0.000 174.657 174.600 0.096 0.000 1.055 208 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 208 S CB 0.000 63.205 63.200 0.008 0.000 0.593 209 M N 1.840 121.491 119.600 0.086 0.000 2.446 209 M HA 0.263 4.743 4.480 -0.000 0.000 0.263 209 M C 1.556 177.946 176.300 0.151 0.000 1.066 209 M CA 1.505 56.912 55.300 0.179 0.000 1.087 209 M CB -0.150 32.600 32.600 0.250 0.000 1.406 209 M HN 0.410 nan 8.290 nan 0.000 0.459 210 R N -1.964 118.540 120.500 0.007 0.000 2.307 210 R HA 0.283 4.623 4.340 -0.000 0.000 0.200 210 R C 0.423 176.681 176.300 -0.069 0.000 0.893 210 R CA 0.154 56.213 56.100 -0.067 0.000 1.042 210 R CB 0.645 30.845 30.300 -0.168 0.000 1.059 210 R HN 0.238 nan 8.270 nan 0.000 0.530 211 S N -0.809 114.836 115.700 -0.091 0.000 2.685 211 S HA 0.348 4.818 4.470 -0.000 0.000 0.282 211 S C -0.764 173.601 174.600 -0.391 0.000 1.159 211 S CA -0.799 57.291 58.200 -0.184 0.000 0.833 211 S CB 1.249 64.332 63.200 -0.195 0.000 1.151 211 S HN 0.172 nan 8.310 nan 0.000 0.485 212 I N 2.334 122.576 120.570 -0.547 0.000 2.967 212 I HA 0.487 4.657 4.170 -0.000 0.000 0.284 212 I C -0.074 175.659 176.117 -0.641 0.000 1.145 212 I CA 0.119 60.710 61.300 -1.182 0.000 1.704 212 I CB -1.029 36.594 38.000 -0.628 0.000 1.385 212 I HN 0.596 nan 8.210 nan 0.000 0.673 213 A N 2.089 124.724 122.820 -0.309 0.000 2.430 213 A HA 0.803 5.123 4.320 -0.000 0.000 0.300 213 A C -0.249 177.508 177.584 0.287 0.000 1.124 213 A CA -0.239 51.855 52.037 0.095 0.000 0.766 213 A CB 1.594 20.521 19.000 -0.123 0.000 1.328 213 A HN 0.429 nan 8.150 nan 0.000 0.424 214 S N -0.673 115.146 115.700 0.198 0.000 2.801 214 S HA 0.506 4.976 4.470 -0.000 0.000 0.312 214 S C 0.793 175.436 174.600 0.072 0.000 1.112 214 S CA 0.371 58.650 58.200 0.132 0.000 0.943 214 S CB 1.039 64.286 63.200 0.078 0.000 1.269 214 S HN 0.731 nan 8.310 nan 0.000 0.558 215 S N 0.278 116.005 115.700 0.045 0.000 2.474 215 S HA 0.092 4.562 4.470 -0.000 0.000 0.235 215 S C 1.219 175.848 174.600 0.048 0.000 0.997 215 S CA 0.929 59.148 58.200 0.031 0.000 0.949 215 S CB -0.324 62.888 63.200 0.020 0.000 0.766 215 S HN 0.669 nan 8.310 nan 0.000 0.517 216 K N -0.855 119.580 120.400 0.058 0.000 2.511 216 K HA 0.337 4.657 4.320 -0.000 0.000 0.209 216 K C -0.314 176.349 176.600 0.104 0.000 1.301 216 K CA 0.039 56.370 56.287 0.073 0.000 0.967 216 K CB 0.805 33.328 32.500 0.038 0.000 1.109 216 K HN 0.113 nan 8.250 nan 0.000 0.561 217 L N 0.483 121.772 121.223 0.110 0.000 2.409 217 L HA 0.455 4.795 4.340 -0.000 0.000 0.262 217 L C -2.073 174.973 176.870 0.293 0.000 0.992 217 L CA -0.595 54.332 54.840 0.144 0.000 0.817 217 L CB 2.067 44.117 42.059 -0.015 0.000 1.350 217 L HN 0.136 nan 8.230 nan 0.000 0.411 218 W N 6.074 127.449 121.300 0.125 0.000 3.042 218 W HA 0.416 5.076 4.660 -0.000 0.000 0.337 218 W C -1.127 175.492 176.519 0.168 0.000 1.086 218 W CA -1.397 56.011 57.345 0.105 0.000 1.236 218 W CB 1.409 30.900 29.460 0.053 0.000 1.381 218 W HN 0.510 nan 8.180 nan 0.000 0.472 219 M N 7.269 127.037 119.600 0.281 0.000 2.184 219 M HA 0.189 4.669 4.480 -0.000 0.000 0.351 219 M C -0.438 175.567 176.300 -0.491 0.000 1.395 219 M CA 0.569 55.808 55.300 -0.103 0.000 1.117 219 M CB 0.730 33.333 32.600 0.005 0.000 1.708 219 M HN 0.712 nan 8.290 nan 0.000 0.468 220 L N 2.691 123.550 121.223 -0.607 0.000 2.253 220 L HA 0.312 4.651 4.340 -0.000 0.000 0.205 220 L C 0.526 177.227 176.870 -0.281 0.000 1.078 220 L CA 0.526 55.023 54.840 -0.573 0.000 0.805 220 L CB 0.111 41.846 42.059 -0.539 0.000 0.963 220 L HN 0.753 nan 8.230 nan 0.000 0.459 221 E N -1.296 118.750 120.200 -0.257 0.000 2.407 221 E HA 0.485 4.835 4.350 -0.000 0.000 0.279 221 E C -1.812 174.782 176.600 -0.010 0.000 1.012 221 E CA -0.585 55.748 56.400 -0.112 0.000 0.800 221 E CB 2.494 32.147 29.700 -0.079 0.000 1.276 221 E HN -0.124 nan 8.360 nan 0.000 0.452 222 F N 2.029 121.924 119.950 -0.093 0.000 2.654 222 F HA 0.601 5.128 4.527 -0.000 0.000 0.314 222 F C -1.813 174.067 175.800 0.133 0.000 1.116 222 F CA 0.037 58.054 58.000 0.029 0.000 1.017 222 F CB 1.632 40.682 39.000 0.082 0.000 1.285 222 F HN 0.502 nan 8.300 nan 0.000 0.448 223 S N 4.042 119.414 115.700 -0.546 0.000 2.556 223 S HA 0.893 5.363 4.470 -0.000 0.000 0.280 223 S C -1.761 172.663 174.600 -0.293 0.000 1.141 223 S CA -0.350 57.761 58.200 -0.148 0.000 0.883 223 S CB 1.171 64.550 63.200 0.298 0.000 1.103 223 S HN 1.492 nan 8.310 nan 0.000 0.453 224 A N 2.218 124.962 122.820 -0.126 0.000 2.350 224 A HA 0.987 5.307 4.320 -0.000 0.000 0.324 224 A C -0.668 176.945 177.584 0.049 0.000 1.118 224 A CA -0.893 51.075 52.037 -0.114 0.000 0.783 224 A CB 0.478 19.462 19.000 -0.027 0.000 1.236 224 A HN 1.760 nan 8.150 nan 0.000 0.457 225 F N 0.104 120.053 119.950 -0.001 0.000 2.662 225 F HA 0.777 5.304 4.527 -0.000 0.000 0.312 225 F C -1.405 174.330 175.800 -0.108 0.000 1.113 225 F CA -1.455 56.432 58.000 -0.189 0.000 0.951 225 F CB 1.312 40.180 39.000 -0.219 0.000 1.344 225 F HN 0.524 nan 8.300 nan 0.000 0.462 226 L N 1.741 122.954 121.223 -0.017 0.000 2.329 226 L HA 0.728 5.068 4.340 -0.000 0.000 0.279 226 L C -1.252 175.675 176.870 0.095 0.000 1.014 226 L CA -0.411 54.338 54.840 -0.152 0.000 0.814 226 L CB 1.894 43.725 42.059 -0.379 0.000 1.257 226 L HN 0.713 nan 8.230 nan 0.000 0.424 227 E N 3.650 123.870 120.200 0.033 0.000 2.151 227 E HA 0.706 5.056 4.350 -0.000 0.000 0.275 227 E C -0.962 175.622 176.600 -0.025 0.000 0.936 227 E CA -0.587 55.848 56.400 0.058 0.000 0.777 227 E CB 1.518 31.254 29.700 0.061 0.000 1.108 227 E HN 0.449 nan 8.360 nan 0.000 0.401 228 R N 1.905 122.392 120.500 -0.021 0.000 2.686 228 R HA 0.483 4.823 4.340 -0.000 0.000 0.283 228 R C -1.451 174.829 176.300 -0.033 0.000 0.978 228 R CA -0.570 55.513 56.100 -0.028 0.000 0.897 228 R CB 1.302 31.587 30.300 -0.026 0.000 1.192 228 R HN 0.522 nan 8.270 nan 0.000 0.457 229 Q N 1.624 121.408 119.800 -0.027 0.000 2.315 229 Q HA 0.354 4.694 4.340 -0.000 0.000 0.273 229 Q C -1.098 174.890 176.000 -0.021 0.000 1.053 229 Q CA -0.855 54.930 55.803 -0.030 0.000 0.817 229 Q CB 2.407 31.125 28.738 -0.033 0.000 1.326 229 Q HN 0.558 nan 8.270 nan 0.000 0.423 230 Q N 0.614 120.401 119.800 -0.022 0.000 2.500 230 Q HA 0.157 4.497 4.340 -0.000 0.000 0.173 230 Q C 0.429 176.415 176.000 -0.023 0.000 1.079 230 Q CA 0.038 55.831 55.803 -0.018 0.000 0.960 230 Q CB 0.339 29.067 28.738 -0.017 0.000 2.832 230 Q HN 0.764 nan 8.270 nan 0.000 0.476 231 D N -0.876 119.510 120.400 -0.023 0.000 2.178 231 D HA -0.022 4.617 4.640 -0.000 0.000 0.202 231 D C -1.412 174.865 176.300 -0.038 0.000 0.974 231 D CA 0.372 54.356 54.000 -0.028 0.000 0.841 231 D CB -0.841 39.945 40.800 -0.023 0.000 0.953 231 D HN 0.268 nan 8.370 nan 0.000 0.478 232 P HA 0.114 nan 4.420 nan 0.000 0.268 232 P C -1.145 176.119 177.300 -0.059 0.000 1.282 232 P CA -0.056 63.016 63.100 -0.047 0.000 0.880 232 P CB 0.229 31.906 31.700 -0.038 0.000 0.971 233 D N 1.252 121.602 120.400 -0.083 0.000 2.472 233 D HA 0.234 4.874 4.640 -0.000 0.000 0.237 233 D C 0.416 176.647 176.300 -0.115 0.000 1.141 233 D CA 0.788 54.719 54.000 -0.114 0.000 0.875 233 D CB 0.260 40.958 40.800 -0.170 0.000 1.192 233 D HN 0.086 nan 8.370 nan 0.000 0.450 234 T N 1.714 116.217 114.554 -0.086 0.000 3.071 234 T HA 0.502 4.851 4.350 -0.000 0.000 0.311 234 T C -1.750 172.994 174.700 0.073 0.000 1.042 234 T CA -0.778 61.311 62.100 -0.017 0.000 1.028 234 T CB 0.024 68.883 68.868 -0.015 0.000 1.068 234 T HN 0.431 nan 8.240 nan 0.000 0.451 235 Y N 3.367 123.592 120.300 -0.124 0.000 2.534 235 Y HA 0.665 5.214 4.550 -0.000 0.000 0.345 235 Y C -0.869 174.941 175.900 -0.150 0.000 1.031 235 Y CA -1.305 56.713 58.100 -0.136 0.000 1.022 235 Y CB 1.488 39.864 38.460 -0.141 0.000 1.292 235 Y HN 0.524 nan 8.280 nan 0.000 0.459 236 N N 3.463 122.056 118.700 -0.178 0.000 2.443 236 N HA 0.262 5.002 4.740 -0.000 0.000 0.295 236 N C -1.691 173.546 175.510 -0.456 0.000 1.076 236 N CA -0.637 52.229 53.050 -0.307 0.000 0.919 236 N CB 1.877 40.231 38.487 -0.222 0.000 1.176 236 N HN 0.900 nan 8.380 nan 0.000 0.487 237 K N 2.965 123.101 120.400 -0.440 0.000 2.274 237 K HA 0.306 4.625 4.320 -0.000 0.000 0.262 237 K C 0.438 176.890 176.600 -0.247 0.000 0.961 237 K CA -0.755 55.313 56.287 -0.365 0.000 0.833 237 K CB 1.447 33.757 32.500 -0.317 0.000 1.102 237 K HN 0.507 nan 8.250 nan 0.000 0.436 238 H N 2.248 121.302 119.070 -0.026 0.000 2.321 238 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 238 H C 0.714 176.046 175.328 0.007 0.000 1.087 238 H CA 1.405 57.446 56.048 -0.011 0.000 1.319 238 H CB -0.238 29.509 29.762 -0.025 0.000 1.379 238 H HN 0.570 nan 8.280 nan 0.000 0.501 239 L N -4.036 117.246 121.223 0.099 0.000 2.630 239 L HA 0.590 4.930 4.340 -0.000 0.000 0.258 239 L C -1.254 175.763 176.870 0.245 0.000 1.072 239 L CA -1.261 53.610 54.840 0.051 0.000 0.885 239 L CB 1.838 43.596 42.059 -0.501 0.000 1.502 239 L HN -0.141 nan 8.230 nan 0.000 0.406 240 F N 0.613 120.680 119.950 0.195 0.000 2.639 240 F HA 0.750 5.277 4.527 -0.000 0.000 0.326 240 F C -1.775 174.207 175.800 0.303 0.000 1.150 240 F CA -0.687 57.463 58.000 0.249 0.000 1.057 240 F CB 1.808 40.915 39.000 0.178 0.000 1.300 240 F HN 0.625 nan 8.300 nan 0.000 0.486 241 V N 6.298 126.032 119.914 -0.300 0.000 2.888 241 V HA 0.835 4.954 4.120 -0.000 0.000 0.309 241 V C -2.219 173.587 176.094 -0.479 0.000 1.114 241 V CA -0.246 61.732 62.300 -0.537 0.000 0.940 241 V CB 2.214 33.725 31.823 -0.519 0.000 1.021 241 V HN 1.095 nan 8.190 nan 0.000 0.426 242 H N 5.990 124.761 119.070 -0.499 0.000 3.128 242 H HA 0.683 5.239 4.556 -0.000 0.000 0.336 242 H C -1.597 173.644 175.328 -0.145 0.000 1.026 242 H CA -0.964 54.891 56.048 -0.322 0.000 1.376 242 H CB 0.878 30.421 29.762 -0.364 0.000 1.882 242 H HN 0.608 nan 8.280 nan 0.000 0.479 243 I N 2.654 123.175 120.570 -0.081 0.000 2.934 243 I HA 0.602 4.772 4.170 -0.000 0.000 0.315 243 I C 0.050 176.264 176.117 0.161 0.000 0.997 243 I CA -0.646 60.674 61.300 0.034 0.000 1.184 243 I CB 1.598 39.737 38.000 0.233 0.000 1.400 243 I HN 0.913 nan 8.210 nan 0.000 0.549 244 S N 2.293 118.147 115.700 0.256 0.000 2.582 244 S HA 0.282 4.752 4.470 -0.000 0.000 0.287 244 S C -0.905 173.849 174.600 0.256 0.000 1.146 244 S CA -0.941 57.475 58.200 0.360 0.000 0.941 244 S CB 2.119 65.439 63.200 0.199 0.000 1.115 244 S HN 0.546 nan 8.310 nan 0.000 0.458 252 D N 1.219 121.504 120.400 -0.191 0.000 2.932 252 D HA 0.348 4.988 4.640 -0.000 0.000 0.294 252 D C -2.407 173.760 176.300 -0.221 0.000 1.119 252 D CA 0.446 54.340 54.000 -0.176 0.000 0.980 252 D CB 0.594 41.331 40.800 -0.105 0.000 1.361 252 D HN 0.382 nan 8.370 nan 0.000 0.466 253 P HA 0.338 nan 4.420 nan 0.000 0.334 253 P C -1.692 175.509 177.300 -0.166 0.000 1.708 253 P CA -0.558 62.448 63.100 -0.157 0.000 1.393 253 P CB 1.528 33.188 31.700 -0.068 0.000 1.723 254 Y N 1.803 122.109 120.300 0.011 0.000 2.304 254 Y HA 0.325 4.875 4.550 -0.000 0.000 0.328 254 Y C 1.169 177.091 175.900 0.037 0.000 1.123 254 Y CA -0.731 57.383 58.100 0.025 0.000 1.218 254 Y CB 0.824 39.303 38.460 0.032 0.000 1.207 254 Y HN 0.216 nan 8.280 nan 0.000 0.495 255 L N 0.430 121.768 121.223 0.191 0.000 2.349 255 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 255 L C -0.129 176.859 176.870 0.197 0.000 1.115 255 L CA -0.920 54.004 54.840 0.140 0.000 0.820 255 L CB 0.725 42.829 42.059 0.075 0.000 1.135 255 L HN 0.573 nan 8.230 nan 0.000 0.445 256 E N 2.076 122.400 120.200 0.206 0.000 2.534 256 E HA -0.009 4.341 4.350 -0.000 0.000 0.264 256 E C 0.033 176.814 176.600 0.303 0.000 0.981 256 E CA 0.651 57.212 56.400 0.268 0.000 0.948 256 E CB 0.469 30.402 29.700 0.389 0.000 0.934 256 E HN 0.802 nan 8.360 nan 0.000 0.459 257 T N -1.047 113.610 114.554 0.172 0.000 2.909 257 T HA 0.501 4.850 4.350 -0.000 0.000 0.286 257 T C -0.181 174.528 174.700 0.015 0.000 1.002 257 T CA -0.957 61.203 62.100 0.100 0.000 1.074 257 T CB 1.216 70.102 68.868 0.030 0.000 0.984 257 T HN 0.127 nan 8.240 nan 0.000 0.495 258 V N 2.218 122.108 119.914 -0.040 0.000 2.588 258 V HA 0.338 4.458 4.120 -0.000 0.000 0.304 258 V C -0.324 175.659 176.094 -0.185 0.000 1.042 258 V CA -0.986 61.219 62.300 -0.158 0.000 0.877 258 V CB 1.805 33.480 31.823 -0.246 0.000 0.996 258 V HN 1.058 nan 8.190 nan 0.000 0.425 259 D N 2.930 123.207 120.400 -0.205 0.000 2.434 259 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 259 D C 1.110 177.192 176.300 -0.364 0.000 1.185 259 D CA -0.112 53.737 54.000 -0.252 0.000 0.886 259 D CB 1.031 41.709 40.800 -0.203 0.000 1.148 259 D HN 0.428 nan 8.370 nan 0.000 0.483 260 I N 3.002 123.265 120.570 -0.513 0.000 2.423 260 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 260 I C 2.064 177.566 176.117 -1.025 0.000 1.151 260 I CA 1.082 61.948 61.300 -0.723 0.000 1.421 260 I CB -0.494 36.932 38.000 -0.958 0.000 1.079 260 I HN 0.318 nan 8.210 nan 0.000 0.431 261 R N 0.724 120.735 120.500 -0.814 0.000 2.235 261 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 261 R C 1.693 177.729 176.300 -0.440 0.000 1.059 261 R CA 0.527 56.170 56.100 -0.761 0.000 0.997 261 R CB -0.345 29.794 30.300 -0.268 0.000 0.884 261 R HN 0.487 nan 8.270 nan 0.000 0.462 262 Q N 0.594 120.182 119.800 -0.353 0.000 2.435 262 Q HA -0.004 4.336 4.340 -0.000 0.000 0.207 262 Q C 1.721 177.632 176.000 -0.149 0.000 0.956 262 Q CA 0.902 56.584 55.803 -0.201 0.000 0.917 262 Q CB 0.319 28.949 28.738 -0.181 0.000 0.997 262 Q HN 0.553 nan 8.270 nan 0.000 0.497 263 I N -6.313 114.143 120.570 -0.191 0.000 4.225 263 I HA 0.164 4.334 4.170 -0.000 0.000 0.327 263 I C 0.925 177.134 176.117 0.152 0.000 1.422 263 I CA -0.363 60.935 61.300 -0.005 0.000 1.150 263 I CB 0.032 38.082 38.000 0.083 0.000 1.192 263 I HN -0.276 nan 8.210 nan 0.000 0.440 264 Y N 3.234 123.572 120.300 0.063 0.000 2.165 264 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 264 Y C 2.276 178.221 175.900 0.074 0.000 1.155 264 Y CA 1.797 59.942 58.100 0.076 0.000 1.164 264 Y CB -0.640 37.824 38.460 0.005 0.000 0.978 264 Y HN 0.521 nan 8.280 nan 0.000 0.513 265 D N -0.698 119.811 120.400 0.181 0.000 2.378 265 D HA -0.103 4.537 4.640 -0.000 0.000 0.227 265 D C 1.023 177.316 176.300 -0.012 0.000 1.012 265 D CA 0.674 54.717 54.000 0.072 0.000 0.905 265 D CB -0.240 40.584 40.800 0.041 0.000 0.895 265 D HN 0.202 nan 8.370 nan 0.000 0.532 266 K N -0.441 119.923 120.400 -0.060 0.000 2.358 266 K HA 0.176 4.495 4.320 -0.000 0.000 0.197 266 K C -0.503 175.620 176.600 -0.796 0.000 1.025 266 K CA -0.068 55.983 56.287 -0.393 0.000 1.104 266 K CB 0.692 32.911 32.500 -0.469 0.000 0.855 266 K HN 0.159 nan 8.250 nan 0.000 0.531 267 F N 1.123 121.104 119.950 0.052 0.000 2.604 267 F HA 0.277 4.804 4.527 -0.000 0.000 0.316 267 F C -2.578 173.246 175.800 0.040 0.000 1.136 267 F CA -2.405 55.625 58.000 0.050 0.000 0.989 267 F CB 1.822 40.868 39.000 0.077 0.000 1.258 267 F HN -0.195 nan 8.300 nan 0.000 0.451 268 P HA 0.338 nan 4.420 nan 0.000 0.297 268 P C -0.976 176.337 177.300 0.021 0.000 1.342 268 P CA -0.326 62.849 63.100 0.124 0.000 0.801 268 P CB 1.411 33.172 31.700 0.102 0.000 0.920 273 G N 0.299 109.101 108.800 0.005 0.000 2.486 273 G HA2 0.421 4.381 3.960 -0.000 0.000 0.272 273 G HA3 0.421 4.381 3.960 -0.000 0.000 0.272 273 G C 1.046 175.967 174.900 0.035 0.000 1.426 273 G CA 0.374 45.481 45.100 0.012 0.000 1.058 273 G HN 0.520 nan 8.290 nan 0.000 0.531 274 L N -0.653 120.595 121.223 0.042 0.000 2.102 274 L HA 0.236 4.576 4.340 -0.000 0.000 0.202 274 L C 2.655 179.557 176.870 0.055 0.000 1.076 274 L CA 1.897 56.790 54.840 0.088 0.000 0.761 274 L CB -0.609 41.531 42.059 0.134 0.000 0.921 274 L HN 0.628 nan 8.230 nan 0.000 0.444 275 K N -0.344 120.000 120.400 -0.093 0.000 2.063 275 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 275 K C 2.056 178.637 176.600 -0.033 0.000 1.048 275 K CA 1.725 57.936 56.287 -0.128 0.000 0.928 275 K CB -0.076 32.122 32.500 -0.503 0.000 0.713 275 K HN 0.395 nan 8.250 nan 0.000 0.442 276 E N 1.113 121.282 120.200 -0.051 0.000 2.049 276 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 276 E C 1.890 178.502 176.600 0.019 0.000 1.007 276 E CA 1.740 58.129 56.400 -0.017 0.000 0.809 276 E CB -0.409 29.283 29.700 -0.014 0.000 0.749 276 E HN 0.397 nan 8.360 nan 0.000 0.450 277 L N -0.623 120.640 121.223 0.067 0.000 2.141 277 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 277 L C 2.355 179.255 176.870 0.050 0.000 1.094 277 L CA 1.096 56.030 54.840 0.157 0.000 0.763 277 L CB -0.381 41.870 42.059 0.320 0.000 0.908 277 L HN 0.197 nan 8.230 nan 0.000 0.437 278 F N 0.334 120.071 119.950 -0.356 0.000 2.259 278 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 278 F C 2.503 178.089 175.800 -0.357 0.000 1.088 278 F CA 1.359 58.910 58.000 -0.749 0.000 1.358 278 F CB 0.129 38.738 39.000 -0.650 0.000 1.040 278 F HN 0.047 nan 8.300 nan 0.000 0.505 279 E N -0.246 119.861 120.200 -0.155 0.000 2.250 279 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 279 E C 2.145 178.660 176.600 -0.142 0.000 0.986 279 E CA 0.193 56.498 56.400 -0.158 0.000 0.849 279 E CB 0.060 29.736 29.700 -0.040 0.000 0.797 279 E HN 0.196 nan 8.360 nan 0.000 0.482 280 R N 0.647 121.096 120.500 -0.086 0.000 2.055 280 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 280 R C 0.896 177.179 176.300 -0.028 0.000 1.135 280 R CA 1.622 57.699 56.100 -0.038 0.000 0.959 280 R CB -0.971 29.331 30.300 0.002 0.000 0.854 280 R HN 0.078 nan 8.270 nan 0.000 0.431 281 G N -0.018 108.797 108.800 0.026 0.000 2.531 281 G HA2 0.523 4.483 3.960 -0.000 0.000 0.313 281 G HA3 0.523 4.483 3.960 -0.000 0.000 0.313 281 G C -2.488 172.438 174.900 0.044 0.000 1.238 281 G CA -1.601 43.539 45.100 0.066 0.000 0.994 281 G HN 0.159 nan 8.290 nan 0.000 0.493 282 P HA 0.056 nan 4.420 nan 0.000 0.266 282 P C 0.994 178.309 177.300 0.025 0.000 1.195 282 P CA 0.181 63.280 63.100 -0.002 0.000 0.768 282 P CB 1.100 32.800 31.700 -0.001 0.000 0.838 283 S N 1.977 117.585 115.700 -0.153 0.000 2.406 283 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 283 S C 1.360 175.944 174.600 -0.027 0.000 1.020 283 S CA 0.851 58.882 58.200 -0.282 0.000 0.965 283 S CB -0.937 62.034 63.200 -0.383 0.000 0.798 283 S HN 0.564 nan 8.310 nan 0.000 0.488 284 N N 2.637 121.322 118.700 -0.025 0.000 2.609 284 N HA 0.088 4.828 4.740 -0.000 0.000 0.190 284 N C 0.692 176.162 175.510 -0.066 0.000 1.157 284 N CA 0.816 53.848 53.050 -0.030 0.000 0.918 284 N CB -0.372 38.116 38.487 0.002 0.000 0.978 284 N HN 0.576 nan 8.380 nan 0.000 0.448 285 A N -0.540 122.263 122.820 -0.027 0.000 2.630 285 A HA 0.431 4.751 4.320 -0.000 0.000 0.290 285 A C -0.809 176.549 177.584 -0.376 0.000 1.267 285 A CA -0.628 51.334 52.037 -0.125 0.000 0.950 285 A CB -0.249 18.663 19.000 -0.146 0.000 1.144 285 A HN 0.142 nan 8.150 nan 0.000 0.527 286 F N -0.554 119.112 119.950 -0.474 0.000 2.536 286 F HA 0.689 5.216 4.527 -0.000 0.000 0.322 286 F C -0.794 174.616 175.800 -0.650 0.000 1.144 286 F CA -0.860 56.941 58.000 -0.332 0.000 0.924 286 F CB 1.794 40.777 39.000 -0.028 0.000 1.181 286 F HN 0.106 nan 8.300 nan 0.000 0.438 287 F N 3.767 123.746 119.950 0.047 0.000 2.565 287 F HA 0.601 5.127 4.527 -0.000 0.000 0.313 287 F C -0.900 174.818 175.800 -0.136 0.000 1.091 287 F CA -1.065 56.914 58.000 -0.034 0.000 0.915 287 F CB 1.919 40.872 39.000 -0.079 0.000 1.208 287 F HN 0.182 nan 8.300 nan 0.000 0.453 288 L N 3.418 124.695 121.223 0.091 0.000 2.317 288 L HA 0.831 5.171 4.340 -0.000 0.000 0.281 288 L C -1.291 175.550 176.870 -0.048 0.000 1.024 288 L CA -0.572 54.248 54.840 -0.034 0.000 0.810 288 L CB 1.569 43.639 42.059 0.017 0.000 1.240 288 L HN 0.405 nan 8.230 nan 0.000 0.427 289 V N 4.530 124.285 119.914 -0.264 0.000 2.448 289 V HA 0.494 4.613 4.120 -0.000 0.000 0.295 289 V C -0.501 175.412 176.094 -0.302 0.000 1.025 289 V CA -0.781 61.308 62.300 -0.352 0.000 0.859 289 V CB 1.666 33.095 31.823 -0.655 0.000 0.988 289 V HN 0.762 nan 8.190 nan 0.000 0.431 290 K N 5.212 125.493 120.400 -0.198 0.000 2.263 290 K HA 0.479 4.799 4.320 -0.000 0.000 0.272 290 K C -1.367 175.061 176.600 -0.287 0.000 1.033 290 K CA 0.004 56.147 56.287 -0.240 0.000 0.884 290 K CB 0.450 32.869 32.500 -0.135 0.000 1.107 290 K HN 0.416 nan 8.250 nan 0.000 0.460 291 F N 3.948 123.756 119.950 -0.237 0.000 2.427 291 F HA 0.389 4.916 4.527 -0.000 0.000 0.346 291 F C -0.027 175.758 175.800 -0.025 0.000 1.120 291 F CA -0.800 57.201 58.000 0.001 0.000 1.033 291 F CB 1.037 40.054 39.000 0.029 0.000 1.126 291 F HN 0.351 nan 8.300 nan 0.000 0.462 292 W N 5.045 126.640 121.300 0.493 0.000 2.289 292 W HA 0.519 5.179 4.660 -0.000 0.000 0.342 292 W C -0.124 176.598 176.519 0.338 0.000 0.958 292 W CA -0.862 56.697 57.345 0.356 0.000 1.492 292 W CB 0.767 30.385 29.460 0.262 0.000 1.336 292 W HN 0.460 nan 8.180 nan 0.000 0.371 293 A N 3.095 126.187 122.820 0.452 0.000 2.332 293 A HA 0.280 4.600 4.320 -0.000 0.000 0.258 293 A C 0.097 177.834 177.584 0.254 0.000 1.087 293 A CA -0.224 52.000 52.037 0.312 0.000 0.802 293 A CB 0.463 19.610 19.000 0.245 0.000 1.042 293 A HN 0.531 nan 8.150 nan 0.000 0.489 294 D N 1.426 121.945 120.400 0.197 0.000 2.425 294 D HA 0.268 4.908 4.640 -0.000 0.000 0.240 294 D C -0.752 175.629 176.300 0.136 0.000 1.080 294 D CA -0.495 53.593 54.000 0.145 0.000 0.836 294 D CB 1.185 42.052 40.800 0.111 0.000 1.125 294 D HN 0.139 nan 8.370 nan 0.000 0.525 295 L N 2.630 123.911 121.223 0.097 0.000 2.888 295 L HA 0.158 4.498 4.340 -0.000 0.000 0.237 295 L C 0.522 177.423 176.870 0.052 0.000 1.288 295 L CA -0.184 54.707 54.840 0.086 0.000 1.110 295 L CB -1.937 40.114 42.059 -0.013 0.000 1.441 295 L HN 0.415 nan 8.230 nan 0.000 0.474 296 N N 1.303 120.031 118.700 0.046 0.000 3.083 296 N HA 0.211 4.951 4.740 -0.000 0.000 0.260 296 N C -0.891 174.617 175.510 -0.003 0.000 1.163 296 N CA 0.205 53.263 53.050 0.013 0.000 1.060 296 N CB 0.336 38.830 38.487 0.012 0.000 1.345 296 N HN 0.143 nan 8.380 nan 0.000 0.515 297 T N 0.340 114.894 114.554 0.000 0.000 2.956 297 T HA 0.450 4.800 4.350 -0.000 0.000 0.312 297 T C -0.533 174.161 174.700 -0.010 0.000 1.151 297 T CA -0.862 61.232 62.100 -0.010 0.000 1.024 297 T CB 1.388 70.250 68.868 -0.010 0.000 1.140 297 T HN 0.189 nan 8.240 nan 0.000 0.473 308 G N 0.848 109.407 108.800 -0.402 0.000 2.720 308 G HA2 0.583 4.543 3.960 -0.000 0.000 0.295 308 G HA3 0.583 4.543 3.960 -0.000 0.000 0.295 308 G C -2.282 172.072 174.900 -0.911 0.000 1.437 308 G CA -0.827 43.901 45.100 -0.620 0.000 0.886 308 G HN 0.649 nan 8.290 nan 0.000 0.509 309 V N 0.549 120.185 119.914 -0.462 0.000 2.815 309 V HA 0.948 5.068 4.120 -0.000 0.000 0.314 309 V C -0.402 175.594 176.094 -0.163 0.000 1.064 309 V CA -0.053 62.032 62.300 -0.358 0.000 0.952 309 V CB 2.169 33.859 31.823 -0.222 0.000 1.020 309 V HN 1.652 nan 8.190 nan 0.000 0.439 310 S N 3.398 119.024 115.700 -0.124 0.000 2.533 310 S HA 0.851 5.320 4.470 -0.000 0.000 0.271 310 S C -0.821 173.766 174.600 -0.020 0.000 1.143 310 S CA -0.249 57.977 58.200 0.044 0.000 0.891 310 S CB 1.533 64.857 63.200 0.206 0.000 1.105 310 S HN 1.618 nan 8.310 nan 0.000 0.468 311 S N 1.298 117.051 115.700 0.088 0.000 2.618 311 S HA 0.782 5.252 4.470 -0.000 0.000 0.277 311 S C -1.695 172.883 174.600 -0.037 0.000 1.138 311 S CA -0.852 57.374 58.200 0.043 0.000 0.844 311 S CB 1.859 65.194 63.200 0.225 0.000 1.127 311 S HN 0.779 nan 8.310 nan 0.000 0.474 312 Q N 0.500 120.114 119.800 -0.310 0.000 2.331 312 Q HA 0.487 4.827 4.340 -0.000 0.000 0.272 312 Q C -2.016 173.649 176.000 -0.559 0.000 1.062 312 Q CA -0.354 55.301 55.803 -0.247 0.000 0.806 312 Q CB 2.399 31.047 28.738 -0.150 0.000 1.312 312 Q HN 0.823 nan 8.270 nan 0.000 0.431 313 Y N -0.126 120.227 120.300 0.088 0.000 2.570 313 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 313 Y C 0.001 175.994 175.900 0.155 0.000 1.014 313 Y CA -0.768 57.370 58.100 0.064 0.000 1.063 313 Y CB 2.211 40.711 38.460 0.067 0.000 1.272 313 Y HN 0.480 nan 8.280 nan 0.000 0.477 314 E N 0.708 121.064 120.200 0.260 0.000 2.312 314 E HA 0.684 5.034 4.350 -0.000 0.000 0.267 314 E C -1.566 175.281 176.600 0.412 0.000 0.894 314 E CA -0.591 55.995 56.400 0.310 0.000 0.773 314 E CB 2.244 31.990 29.700 0.077 0.000 1.241 314 E HN 0.539 nan 8.360 nan 0.000 0.432 315 S N 2.219 118.201 115.700 0.469 0.000 2.537 315 S HA 0.423 4.893 4.470 -0.000 0.000 0.271 315 S C -2.524 172.338 174.600 0.438 0.000 1.148 315 S CA -1.158 57.290 58.200 0.413 0.000 0.868 315 S CB 1.735 65.189 63.200 0.423 0.000 1.115 315 S HN 0.397 nan 8.310 nan 0.000 0.461 316 P HA 0.239 nan 4.420 nan 0.000 0.245 316 P C -0.317 177.233 177.300 0.417 0.000 1.203 316 P CA 0.444 63.756 63.100 0.353 0.000 0.792 316 P CB 0.189 32.023 31.700 0.224 0.000 0.997 317 E N 0.575 120.959 120.200 0.307 0.000 2.207 317 E HA 0.196 4.545 4.350 -0.000 0.000 0.270 317 E C -0.399 176.137 176.600 -0.107 0.000 0.927 317 E CA -0.814 55.659 56.400 0.122 0.000 0.799 317 E CB 1.053 30.797 29.700 0.072 0.000 1.172 317 E HN -0.139 nan 8.360 nan 0.000 0.404 318 N N 3.068 121.418 118.700 -0.583 0.000 2.448 318 N HA 0.112 4.852 4.740 -0.000 0.000 0.250 318 N C -0.860 174.543 175.510 -0.180 0.000 1.136 318 N CA 0.281 52.878 53.050 -0.755 0.000 0.953 318 N CB -0.072 37.812 38.487 -1.004 0.000 1.251 318 N HN 0.416 nan 8.380 nan 0.000 0.502 319 M N 1.951 121.588 119.600 0.061 0.000 2.811 319 M HA 0.510 4.990 4.480 -0.000 0.000 0.303 319 M C -0.025 176.355 176.300 0.133 0.000 1.227 319 M CA -0.897 54.452 55.300 0.081 0.000 0.874 319 M CB 1.585 34.217 32.600 0.052 0.000 1.681 319 M HN 0.132 nan 8.290 nan 0.000 0.500 320 I N 1.491 122.073 120.570 0.019 0.000 2.382 320 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 320 I C -1.087 174.939 176.117 -0.152 0.000 1.007 320 I CA -0.529 60.701 61.300 -0.117 0.000 1.142 320 I CB 1.174 39.083 38.000 -0.151 0.000 1.289 320 I HN 0.426 nan 8.210 nan 0.000 0.453 321 I N 5.091 125.556 120.570 -0.174 0.000 2.577 321 I HA 0.378 4.548 4.170 -0.000 0.000 0.305 321 I C 0.131 176.139 176.117 -0.183 0.000 0.986 321 I CA 0.190 61.369 61.300 -0.202 0.000 1.189 321 I CB 2.047 39.846 38.000 -0.334 0.000 1.355 321 I HN 0.410 nan 8.210 nan 0.000 0.476 322 T N 4.821 119.283 114.554 -0.153 0.000 2.792 322 T HA 0.282 4.632 4.350 -0.000 0.000 0.280 322 T C -1.144 173.491 174.700 -0.108 0.000 0.990 322 T CA -0.304 61.730 62.100 -0.110 0.000 0.960 322 T CB 0.761 69.581 68.868 -0.079 0.000 0.939 322 T HN 0.619 nan 8.240 nan 0.000 0.439 323 C N 5.085 124.340 119.300 -0.076 0.000 2.281 323 C HA 0.754 5.214 4.460 -0.000 0.000 0.323 323 C C 0.461 175.445 174.990 -0.011 0.000 1.270 323 C CA -0.601 58.378 59.018 -0.064 0.000 1.559 323 C CB -1.269 26.440 27.740 -0.052 0.000 2.239 323 C HN 0.949 nan 8.230 nan 0.000 0.488 324 S N 3.947 119.643 115.700 -0.006 0.000 2.451 324 S HA 0.700 5.170 4.470 -0.000 0.000 0.301 324 S C -0.461 174.170 174.600 0.051 0.000 1.116 324 S CA -0.361 57.852 58.200 0.022 0.000 1.093 324 S CB 1.617 64.825 63.200 0.013 0.000 1.017 324 S HN 0.933 nan 8.310 nan 0.000 0.482 325 T N 2.954 117.549 114.554 0.069 0.000 2.906 325 T HA 0.431 4.781 4.350 -0.000 0.000 0.302 325 T C -1.255 173.497 174.700 0.087 0.000 1.002 325 T CA -0.716 61.444 62.100 0.099 0.000 0.988 325 T CB 0.232 69.174 68.868 0.123 0.000 0.972 325 T HN 0.750 nan 8.240 nan 0.000 0.447 326 K N 3.553 124.011 120.400 0.098 0.000 2.206 326 K HA 0.531 4.851 4.320 -0.000 0.000 0.264 326 K C -0.416 176.222 176.600 0.064 0.000 0.967 326 K CA -1.006 55.323 56.287 0.071 0.000 0.844 326 K CB 2.205 34.748 32.500 0.072 0.000 1.099 326 K HN 0.358 nan 8.250 nan 0.000 0.441 327 V N 4.467 124.388 119.914 0.011 0.000 2.341 327 V HA -0.068 4.052 4.120 -0.000 0.000 0.248 327 V C 0.850 176.857 176.094 -0.145 0.000 1.107 327 V CA -0.525 61.733 62.300 -0.070 0.000 1.069 327 V CB -1.527 30.305 31.823 0.013 0.000 1.177 327 V HN 1.131 nan 8.190 nan 0.000 0.492 339 E N 1.525 121.744 120.200 0.033 0.000 2.321 339 E HA 0.474 4.823 4.350 -0.000 0.000 0.281 339 E C -1.277 175.334 176.600 0.018 0.000 0.910 339 E CA -0.553 55.873 56.400 0.044 0.000 0.770 339 E CB 2.639 32.378 29.700 0.066 0.000 1.225 339 E HN 0.677 nan 8.360 nan 0.000 0.417 340 T N 2.596 117.166 114.554 0.027 0.000 2.767 340 T HA 0.385 4.734 4.350 -0.000 0.000 0.284 340 T C -0.282 174.414 174.700 -0.006 0.000 0.973 340 T CA -0.739 61.342 62.100 -0.033 0.000 0.996 340 T CB 1.209 70.061 68.868 -0.027 0.000 0.927 340 T HN 0.140 nan 8.240 nan 0.000 0.456 341 E N 2.217 122.372 120.200 -0.075 0.000 2.222 341 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 341 E C -1.087 175.501 176.600 -0.020 0.000 0.884 341 E CA -0.586 55.858 56.400 0.072 0.000 0.764 341 E CB 2.024 31.834 29.700 0.184 0.000 1.169 341 E HN 0.575 nan 8.360 nan 0.000 0.413 342 Y N -0.044 120.371 120.300 0.193 0.000 2.534 342 Y HA 0.603 5.153 4.550 -0.000 0.000 0.329 342 Y C 0.774 176.675 175.900 0.002 0.000 1.154 342 Y CA -0.883 57.304 58.100 0.146 0.000 1.192 342 Y CB 1.416 39.919 38.460 0.071 0.000 1.275 342 Y HN 0.564 nan 8.280 nan 0.000 0.491 343 A N 1.510 124.350 122.820 0.034 0.000 2.249 343 A HA 0.796 5.116 4.320 -0.000 0.000 0.281 343 A C -0.732 176.792 177.584 -0.101 0.000 1.127 343 A CA -0.456 51.338 52.037 -0.404 0.000 0.833 343 A CB 0.713 19.552 19.000 -0.270 0.000 1.140 343 A HN 0.790 nan 8.150 nan 0.000 0.502 344 R N -0.763 119.698 120.500 -0.064 0.000 2.542 344 R HA 0.310 4.650 4.340 -0.000 0.000 0.284 344 R C -1.675 174.646 176.300 0.034 0.000 1.167 344 R CA -0.419 55.701 56.100 0.033 0.000 1.000 344 R CB 0.109 30.387 30.300 -0.037 0.000 1.229 344 R HN 0.783 nan 8.270 nan 0.000 0.416 345 Y N 2.767 123.024 120.300 -0.071 0.000 2.712 345 Y HA 0.068 4.618 4.550 0.000 0.000 0.333 345 Y C 0.486 176.196 175.900 -0.317 0.000 1.225 345 Y CA 0.952 58.835 58.100 -0.363 0.000 1.499 345 Y CB 0.716 39.035 38.460 -0.236 0.000 1.288 345 Y HN 0.856 nan 8.280 nan 0.000 0.575 346 E N 2.603 122.260 120.200 -0.906 0.000 3.032 346 E HA 0.151 4.501 4.350 -0.000 0.000 0.229 346 E C 0.743 176.604 176.600 -1.233 0.000 0.857 346 E CA 0.344 56.282 56.400 -0.770 0.000 1.257 346 E CB 0.262 29.397 29.700 -0.941 0.000 1.676 346 E HN 0.710 nan 8.360 nan 0.000 0.480 347 N N -1.324 116.807 118.700 -0.948 0.000 2.270 347 N HA 0.071 4.811 4.740 -0.000 0.000 0.181 347 N C 1.245 176.173 175.510 -0.969 0.000 1.016 347 N CA 1.433 54.017 53.050 -0.777 0.000 0.870 347 N CB -0.165 38.168 38.487 -0.257 0.000 0.979 347 N HN 0.344 nan 8.380 nan 0.000 0.431 348 G N -1.524 106.747 108.800 -0.882 0.000 2.649 348 G HA2 0.169 4.128 3.960 -0.000 0.000 0.199 348 G HA3 0.169 4.128 3.960 -0.000 0.000 0.199 348 G C -0.024 174.635 174.900 -0.401 0.000 1.085 348 G CA -0.049 44.824 45.100 -0.379 0.000 0.804 348 G HN 0.594 nan 8.290 nan 0.000 0.671 349 H N -1.709 117.052 119.070 -0.516 0.000 2.960 349 H HA 0.755 5.311 4.556 0.000 0.000 0.302 349 H C -1.600 173.343 175.328 -0.642 0.000 1.515 349 H CA -1.403 54.431 56.048 -0.357 0.000 1.431 349 H CB 0.984 30.701 29.762 -0.074 0.000 1.890 349 H HN -0.003 nan 8.280 nan 0.000 0.762 350 Y N -0.233 120.161 120.300 0.157 0.000 2.350 350 Y HA 0.445 4.995 4.550 -0.001 0.000 0.338 350 Y C -0.747 175.182 175.900 0.049 0.000 0.961 350 Y CA -0.848 57.276 58.100 0.040 0.000 1.100 350 Y CB 1.524 40.033 38.460 0.081 0.000 1.179 350 Y HN 0.300 nan 8.280 nan 0.000 0.454 351 L N 3.810 125.012 121.223 -0.035 0.000 2.330 351 L HA 0.621 4.961 4.340 -0.000 0.000 0.271 351 L C -1.280 175.443 176.870 -0.245 0.000 1.013 351 L CA -1.068 53.775 54.840 0.004 0.000 0.816 351 L CB 1.605 43.663 42.059 -0.001 0.000 1.287 351 L HN 0.553 nan 8.230 nan 0.000 0.435 352 Y N 0.707 121.110 120.300 0.171 0.000 2.477 352 Y HA 0.699 5.249 4.550 0.000 0.000 0.347 352 Y C -0.497 175.523 175.900 0.201 0.000 0.981 352 Y CA -1.001 57.216 58.100 0.195 0.000 1.033 352 Y CB 2.146 40.742 38.460 0.226 0.000 1.245 352 Y HN 0.515 nan 8.280 nan 0.000 0.455 353 R N 1.747 122.429 120.500 0.304 0.000 2.535 353 R HA 0.726 5.066 4.340 -0.000 0.000 0.274 353 R C -2.250 174.193 176.300 0.239 0.000 1.090 353 R CA -0.702 55.542 56.100 0.240 0.000 0.930 353 R CB 1.299 31.676 30.300 0.128 0.000 1.223 353 R HN 0.620 nan 8.270 nan 0.000 0.441 354 I N 2.980 123.706 120.570 0.261 0.000 2.336 354 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 354 I C 0.941 177.215 176.117 0.262 0.000 0.991 354 I CA -0.691 60.752 61.300 0.239 0.000 1.227 354 I CB 1.638 39.776 38.000 0.231 0.000 1.366 354 I HN 0.776 nan 8.210 nan 0.000 0.466 355 H N 6.543 125.686 119.070 0.122 0.000 2.361 355 H HA 0.332 4.888 4.556 0.000 0.000 0.308 355 H C 0.136 175.562 175.328 0.164 0.000 1.053 355 H CA 0.330 56.453 56.048 0.126 0.000 1.377 355 H CB 0.759 30.582 29.762 0.101 0.000 1.434 355 H HN 0.516 nan 8.280 nan 0.000 0.548 356 R N -0.878 119.683 120.500 0.101 0.000 2.680 356 R HA 0.332 4.672 4.340 -0.000 0.000 0.269 356 R C -0.788 175.529 176.300 0.029 0.000 1.026 356 R CA -0.488 55.632 56.100 0.032 0.000 0.889 356 R CB 2.418 32.736 30.300 0.030 0.000 1.241 356 R HN 0.001 nan 8.270 nan 0.000 0.463 357 S N 0.166 115.850 115.700 -0.026 0.000 3.799 357 S HA 0.408 4.878 4.470 -0.000 0.000 0.170 357 S C -2.199 172.410 174.600 0.015 0.000 0.840 357 S CA -0.047 58.155 58.200 0.003 0.000 1.025 357 S CB 0.151 63.352 63.200 0.002 0.000 1.455 357 S HN 0.423 nan 8.310 nan 0.000 0.804 358 P HA 0.474 nan 4.420 nan 0.000 0.295 358 P C 0.086 177.397 177.300 0.018 0.000 1.319 358 P CA -0.564 62.527 63.100 -0.015 0.000 0.940 358 P CB 1.254 32.945 31.700 -0.014 0.000 1.192 359 L N 1.564 122.808 121.223 0.035 0.000 2.046 359 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 359 L C 0.306 177.205 176.870 0.049 0.000 1.077 359 L CA 1.830 56.702 54.840 0.053 0.000 0.747 359 L CB -0.252 41.852 42.059 0.074 0.000 0.896 359 L HN 0.596 nan 8.230 nan 0.000 0.432 360 C N -3.689 115.639 119.300 0.047 0.000 3.170 360 C HA 0.392 4.852 4.460 -0.000 0.000 0.319 360 C C 1.000 176.000 174.990 0.016 0.000 1.260 360 C CA -1.116 57.935 59.018 0.056 0.000 1.374 360 C CB 1.260 29.070 27.740 0.115 0.000 1.739 360 C HN 0.318 nan 8.230 nan 0.000 0.479 361 E N -0.569 119.639 120.200 0.013 0.000 2.502 361 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 361 E C 0.776 177.357 176.600 -0.031 0.000 1.062 361 E CA 0.578 56.951 56.400 -0.046 0.000 0.867 361 E CB 0.095 29.781 29.700 -0.023 0.000 0.888 361 E HN 0.825 nan 8.360 nan 0.000 0.510 362 Y N 1.311 121.568 120.300 -0.070 0.000 2.220 362 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 362 Y C 2.167 178.029 175.900 -0.063 0.000 1.129 362 Y CA 1.328 59.393 58.100 -0.058 0.000 1.161 362 Y CB 0.067 38.504 38.460 -0.038 0.000 0.997 362 Y HN -0.081 nan 8.280 nan 0.000 0.522 363 M N 0.087 119.657 119.600 -0.050 0.000 2.067 363 M HA -0.201 4.278 4.480 -0.000 0.000 0.260 363 M C 2.297 178.403 176.300 -0.324 0.000 1.069 363 M CA 1.567 56.792 55.300 -0.125 0.000 1.117 363 M CB -1.232 31.354 32.600 -0.023 0.000 1.334 363 M HN 0.369 nan 8.290 nan 0.000 0.407 364 I N 0.593 120.918 120.570 -0.407 0.000 2.118 364 I HA -0.386 3.784 4.170 -0.000 0.000 0.241 364 I C 2.118 177.734 176.117 -0.835 0.000 1.070 364 I CA 1.343 62.198 61.300 -0.743 0.000 1.327 364 I CB -0.745 36.832 38.000 -0.705 0.000 1.034 364 I HN 0.355 nan 8.210 nan 0.000 0.405 365 N N 0.507 118.894 118.700 -0.522 0.000 2.166 365 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 365 N C 1.760 177.058 175.510 -0.354 0.000 1.019 365 N CA 1.218 54.033 53.050 -0.392 0.000 0.856 365 N CB -0.454 37.918 38.487 -0.192 0.000 0.993 365 N HN 0.268 nan 8.380 nan 0.000 0.426 366 F N 1.892 121.478 119.950 -0.605 0.000 2.171 366 F HA 0.030 4.557 4.527 -0.000 0.000 0.300 366 F C 2.033 177.546 175.800 -0.477 0.000 1.090 366 F CA 0.713 58.356 58.000 -0.596 0.000 1.293 366 F CB -0.387 38.138 39.000 -0.793 0.000 1.013 366 F HN -0.076 nan 8.300 nan 0.000 0.486 367 I N -0.568 119.621 120.570 -0.636 0.000 2.394 367 I HA -0.293 3.876 4.170 -0.000 0.000 0.251 367 I C 2.323 178.242 176.117 -0.330 0.000 1.136 367 I CA 0.820 61.766 61.300 -0.591 0.000 1.425 367 I CB -0.606 37.092 38.000 -0.504 0.000 1.079 367 I HN 0.138 nan 8.210 nan 0.000 0.425 368 H N 1.448 120.396 119.070 -0.203 0.000 2.333 368 H HA -0.032 4.524 4.556 -0.000 0.000 0.302 368 H C 2.085 177.414 175.328 0.003 0.000 1.075 368 H CA 0.927 56.960 56.048 -0.025 0.000 1.348 368 H CB -0.397 29.395 29.762 0.050 0.000 1.393 368 H HN 0.249 nan 8.280 nan 0.000 0.509 369 K N 0.573 120.973 120.400 -0.001 0.000 2.152 369 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 369 K C 2.343 178.864 176.600 -0.132 0.000 1.048 369 K CA 0.572 56.835 56.287 -0.040 0.000 0.933 369 K CB -0.131 32.342 32.500 -0.046 0.000 0.721 369 K HN 0.232 nan 8.250 nan 0.000 0.447 370 L N 0.911 121.940 121.223 -0.325 0.000 2.023 370 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 370 L C 2.670 179.419 176.870 -0.203 0.000 1.073 370 L CA 1.273 55.904 54.840 -0.348 0.000 0.745 370 L CB -0.339 41.376 42.059 -0.574 0.000 0.900 370 L HN 0.165 nan 8.230 nan 0.000 0.435 371 K N -0.878 119.407 120.400 -0.192 0.000 2.147 371 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 371 K C 1.647 178.124 176.600 -0.205 0.000 1.049 371 K CA 0.948 57.120 56.287 -0.191 0.000 0.936 371 K CB 0.036 32.410 32.500 -0.210 0.000 0.722 371 K HN 0.379 nan 8.250 nan 0.000 0.446 372 H N 0.355 119.384 119.070 -0.069 0.000 2.572 372 H HA 0.077 4.632 4.556 -0.000 0.000 0.278 372 H C 0.010 175.301 175.328 -0.061 0.000 1.050 372 H CA 0.378 56.393 56.048 -0.055 0.000 1.168 372 H CB -0.272 29.463 29.762 -0.045 0.000 1.316 372 H HN 0.108 nan 8.280 nan 0.000 0.610 373 L N 0.467 121.685 121.223 -0.009 0.000 2.360 373 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 373 L C -0.915 175.921 176.870 -0.057 0.000 1.057 373 L CA -1.904 52.914 54.840 -0.037 0.000 0.803 373 L CB 1.345 43.359 42.059 -0.074 0.000 1.207 373 L HN -0.057 nan 8.230 nan 0.000 0.445 374 P HA 0.001 nan 4.420 nan 0.000 0.219 374 P C -0.456 176.787 177.300 -0.095 0.000 1.150 374 P CA 1.014 64.080 63.100 -0.056 0.000 0.814 374 P CB 0.429 32.105 31.700 -0.039 0.000 0.787 375 E N -2.308 117.782 120.200 -0.183 0.000 2.393 375 E HA 0.263 4.613 4.350 -0.000 0.000 0.273 375 E C 0.415 176.792 176.600 -0.372 0.000 0.918 375 E CA -0.682 55.537 56.400 -0.301 0.000 0.773 375 E CB 1.720 31.115 29.700 -0.508 0.000 1.275 375 E HN -0.252 nan 8.360 nan 0.000 0.451 376 K N 0.390 120.616 120.400 -0.291 0.000 2.076 376 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 376 K C 1.715 178.262 176.600 -0.088 0.000 1.051 376 K CA 1.021 57.238 56.287 -0.116 0.000 0.949 376 K CB -0.008 32.516 32.500 0.041 0.000 0.726 376 K HN 0.556 nan 8.250 nan 0.000 0.443 377 Y N -0.782 119.552 120.300 0.057 0.000 2.616 377 Y HA 0.101 4.651 4.550 -0.000 0.000 0.296 377 Y C 1.902 177.833 175.900 0.051 0.000 1.154 377 Y CA 0.183 58.321 58.100 0.063 0.000 1.325 377 Y CB -0.390 38.107 38.460 0.061 0.000 1.007 377 Y HN -0.086 nan 8.280 nan 0.000 0.542 378 M N -0.098 119.243 119.600 -0.432 0.000 2.394 378 M HA 0.028 4.508 4.480 -0.000 0.000 0.266 378 M C 1.779 178.019 176.300 -0.101 0.000 1.098 378 M CA 1.238 56.400 55.300 -0.230 0.000 1.149 378 M CB 0.077 32.477 32.600 -0.334 0.000 1.369 378 M HN 0.353 nan 8.290 nan 0.000 0.450 379 M N -0.237 119.295 119.600 -0.114 0.000 2.156 379 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 379 M C 1.559 177.862 176.300 0.005 0.000 1.067 379 M CA 1.091 56.349 55.300 -0.070 0.000 1.131 379 M CB -0.605 31.939 32.600 -0.093 0.000 1.368 379 M HN 0.229 nan 8.290 nan 0.000 0.416 380 N N 0.640 119.370 118.700 0.051 0.000 2.104 380 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 380 N C 1.849 177.426 175.510 0.112 0.000 1.024 380 N CA 2.040 55.155 53.050 0.109 0.000 0.853 380 N CB -0.538 38.042 38.487 0.155 0.000 1.008 380 N HN 0.407 nan 8.380 nan 0.000 0.424 381 S N 0.129 115.889 115.700 0.101 0.000 2.423 381 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 381 S C 2.238 176.893 174.600 0.092 0.000 1.014 381 S CA 0.714 58.973 58.200 0.098 0.000 0.965 381 S CB -0.625 62.634 63.200 0.098 0.000 0.785 381 S HN 0.033 nan 8.310 nan 0.000 0.495 382 V N 2.271 122.233 119.914 0.080 0.000 2.307 382 V HA -0.034 4.085 4.120 -0.000 0.000 0.245 382 V C 2.250 178.447 176.094 0.172 0.000 1.045 382 V CA 1.503 63.865 62.300 0.104 0.000 1.024 382 V CB -0.792 31.071 31.823 0.068 0.000 0.651 382 V HN 0.478 nan 8.190 nan 0.000 0.449 383 L N -0.042 121.287 121.223 0.176 0.000 2.622 383 L HA -0.016 4.323 4.340 -0.000 0.000 0.233 383 L C 2.357 179.381 176.870 0.258 0.000 1.156 383 L CA 0.518 55.526 54.840 0.279 0.000 0.866 383 L CB -0.537 41.676 42.059 0.255 0.000 0.980 383 L HN 0.378 nan 8.230 nan 0.000 0.448 384 E N 0.968 121.272 120.200 0.173 0.000 2.204 384 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 384 E C 0.764 177.429 176.600 0.108 0.000 0.990 384 E CA 1.115 57.589 56.400 0.124 0.000 0.821 384 E CB 0.024 29.779 29.700 0.093 0.000 0.750 384 E HN 0.692 nan 8.360 nan 0.000 0.477 385 N N -1.017 117.765 118.700 0.137 0.000 2.200 385 N HA 0.070 4.810 4.740 -0.000 0.000 0.224 385 N C -0.675 174.908 175.510 0.121 0.000 1.179 385 N CA -0.286 52.816 53.050 0.086 0.000 0.877 385 N CB 0.583 39.112 38.487 0.070 0.000 1.072 385 N HN -0.077 nan 8.380 nan 0.000 0.519 386 F N 2.508 122.486 119.950 0.047 0.000 2.382 386 F HA 0.394 4.921 4.527 -0.000 0.000 0.361 386 F C 0.129 176.026 175.800 0.161 0.000 1.109 386 F CA -0.601 57.431 58.000 0.053 0.000 1.031 386 F CB 0.545 39.596 39.000 0.085 0.000 1.234 386 F HN -0.126 nan 8.300 nan 0.000 0.445 387 T N 3.301 117.613 114.554 -0.402 0.000 2.883 387 T HA 0.781 5.130 4.350 -0.000 0.000 0.284 387 T C -0.690 173.896 174.700 -0.190 0.000 1.041 387 T CA -0.867 61.135 62.100 -0.164 0.000 1.007 387 T CB 2.071 70.753 68.868 -0.309 0.000 1.220 387 T HN 0.434 nan 8.240 nan 0.000 0.552 388 I N 0.676 121.422 120.570 0.293 0.000 2.569 388 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 388 I C -1.155 175.289 176.117 0.545 0.000 1.088 388 I CA -0.999 60.498 61.300 0.329 0.000 1.047 388 I CB 2.338 40.549 38.000 0.351 0.000 1.237 388 I HN 0.467 nan 8.210 nan 0.000 0.421 389 L N 5.957 127.419 121.223 0.399 0.000 2.305 389 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 389 L C -0.865 176.137 176.870 0.219 0.000 1.013 389 L CA -0.341 54.666 54.840 0.279 0.000 0.819 389 L CB 1.735 43.931 42.059 0.230 0.000 1.227 389 L HN 0.683 nan 8.230 nan 0.000 0.417 390 Q N 3.624 123.554 119.800 0.216 0.000 2.333 390 Q HA 0.541 4.881 4.340 -0.000 0.000 0.268 390 Q C -1.853 174.183 176.000 0.059 0.000 1.007 390 Q CA -0.543 55.368 55.803 0.181 0.000 0.810 390 Q CB 2.152 31.084 28.738 0.323 0.000 1.264 390 Q HN 0.495 nan 8.270 nan 0.000 0.452 391 V N 4.706 124.631 119.914 0.017 0.000 2.483 391 V HA 0.463 4.583 4.120 -0.000 0.000 0.297 391 V C -0.706 175.338 176.094 -0.084 0.000 1.027 391 V CA -0.728 61.541 62.300 -0.051 0.000 0.855 391 V CB 1.822 33.628 31.823 -0.029 0.000 0.995 391 V HN 0.606 nan 8.190 nan 0.000 0.424 392 V N 4.067 123.893 119.914 -0.146 0.000 2.459 392 V HA 0.810 4.930 4.120 -0.000 0.000 0.295 392 V C 0.206 176.196 176.094 -0.173 0.000 1.029 392 V CA -0.355 61.832 62.300 -0.189 0.000 0.874 392 V CB 1.849 33.485 31.823 -0.312 0.000 0.985 392 V HN 1.010 nan 8.190 nan 0.000 0.438 393 T N 0.101 114.566 114.554 -0.148 0.000 2.903 393 T HA 0.431 4.781 4.350 -0.000 0.000 0.299 393 T C -0.526 174.100 174.700 -0.122 0.000 1.093 393 T CA -0.823 61.205 62.100 -0.120 0.000 1.002 393 T CB 1.862 70.682 68.868 -0.080 0.000 1.127 393 T HN 0.482 nan 8.240 nan 0.000 0.488 394 N N 0.965 119.603 118.700 -0.102 0.000 2.431 394 N HA 0.043 4.782 4.740 -0.000 0.000 0.265 394 N C 1.394 176.863 175.510 -0.069 0.000 1.184 394 N CA -0.427 52.571 53.050 -0.088 0.000 0.943 394 N CB 1.124 39.573 38.487 -0.064 0.000 1.080 394 N HN 0.845 nan 8.380 nan 0.000 0.477 395 R N 3.306 123.761 120.500 -0.075 0.000 2.200 395 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 395 R C 0.398 176.677 176.300 -0.034 0.000 1.127 395 R CA 1.520 57.585 56.100 -0.058 0.000 0.989 395 R CB 0.075 30.333 30.300 -0.069 0.000 0.869 395 R HN 0.432 nan 8.270 nan 0.000 0.459 396 D N 0.003 120.385 120.400 -0.030 0.000 2.320 396 D HA -0.060 4.580 4.640 -0.000 0.000 0.228 396 D C 1.781 178.072 176.300 -0.015 0.000 0.978 396 D CA 2.131 56.121 54.000 -0.016 0.000 0.905 396 D CB -0.313 40.482 40.800 -0.008 0.000 1.051 396 D HN 0.442 nan 8.370 nan 0.000 0.471 397 T N -1.603 112.940 114.554 -0.019 0.000 3.055 397 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 397 T C 0.955 175.644 174.700 -0.019 0.000 1.111 397 T CA 0.499 62.589 62.100 -0.016 0.000 1.118 397 T CB 0.231 69.089 68.868 -0.016 0.000 0.909 397 T HN -0.142 nan 8.240 nan 0.000 0.501 398 Q N 0.353 120.138 119.800 -0.025 0.000 2.406 398 Q HA -0.172 4.168 4.340 -0.000 0.000 0.236 398 Q C -0.023 175.961 176.000 -0.026 0.000 0.799 398 Q CA 1.240 57.028 55.803 -0.025 0.000 1.286 398 Q CB -1.892 26.837 28.738 -0.016 0.000 1.615 398 Q HN 0.954 nan 8.270 nan 0.000 0.621 399 E N 0.605 120.786 120.200 -0.030 0.000 2.289 399 E HA 0.247 4.597 4.350 -0.000 0.000 0.278 399 E C -0.316 176.255 176.600 -0.049 0.000 1.032 399 E CA 0.157 56.539 56.400 -0.031 0.000 0.854 399 E CB 0.840 30.524 29.700 -0.027 0.000 1.046 399 E HN 0.109 nan 8.360 nan 0.000 0.409 400 T N 5.023 119.549 114.554 -0.047 0.000 2.834 400 T HA 0.136 4.485 4.350 -0.000 0.000 0.298 400 T C 1.047 175.682 174.700 -0.110 0.000 0.966 400 T CA -0.650 61.397 62.100 -0.088 0.000 1.141 400 T CB 0.241 69.058 68.868 -0.086 0.000 0.905 400 T HN 0.498 nan 8.240 nan 0.000 0.535 401 L N 4.004 125.147 121.223 -0.133 0.000 2.731 401 L HA 0.524 4.863 4.340 -0.000 0.000 0.240 401 L C -0.178 176.621 176.870 -0.118 0.000 1.120 401 L CA 0.048 54.822 54.840 -0.109 0.000 0.913 401 L CB -0.575 41.428 42.059 -0.092 0.000 1.213 401 L HN 0.460 nan 8.230 nan 0.000 0.515 402 L N 0.803 121.913 121.223 -0.188 0.000 2.643 402 L HA 0.404 4.744 4.340 -0.000 0.000 0.257 402 L C -1.923 174.780 176.870 -0.278 0.000 0.922 402 L CA 0.032 54.771 54.840 -0.169 0.000 0.909 402 L CB 2.614 44.627 42.059 -0.078 0.000 1.424 402 L HN 0.172 nan 8.230 nan 0.000 0.422 403 C N 6.022 125.107 119.300 -0.358 0.000 2.516 403 C HA 0.748 5.208 4.460 -0.000 0.000 0.338 403 C C -0.931 173.954 174.990 -0.175 0.000 1.132 403 C CA -0.354 58.442 59.018 -0.370 0.000 1.310 403 C CB 0.612 27.870 27.740 -0.802 0.000 1.898 403 C HN 0.602 nan 8.230 nan 0.000 0.452 404 I N 5.597 126.098 120.570 -0.115 0.000 2.466 404 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 404 I C 0.403 176.310 176.117 -0.349 0.000 1.026 404 I CA -0.311 60.854 61.300 -0.224 0.000 1.078 404 I CB 1.796 39.611 38.000 -0.308 0.000 1.249 404 I HN 0.789 nan 8.210 nan 0.000 0.429 405 A N 5.723 128.284 122.820 -0.431 0.000 2.301 405 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 405 A C -1.431 175.901 177.584 -0.420 0.000 1.182 405 A CA -0.225 51.575 52.037 -0.394 0.000 0.826 405 A CB 0.324 18.984 19.000 -0.567 0.000 1.134 405 A HN 0.610 nan 8.150 nan 0.000 0.501 406 Y N 1.559 121.918 120.300 0.099 0.000 2.338 406 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 406 Y C -0.144 175.705 175.900 -0.085 0.000 0.965 406 Y CA -0.589 57.459 58.100 -0.087 0.000 1.208 406 Y CB 1.923 40.354 38.460 -0.049 0.000 1.132 406 Y HN 0.403 nan 8.280 nan 0.000 0.469 407 V N 4.704 124.566 119.914 -0.086 0.000 2.483 407 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 407 V C -0.483 175.502 176.094 -0.181 0.000 1.035 407 V CA -1.019 61.273 62.300 -0.014 0.000 0.896 407 V CB 1.208 33.040 31.823 0.015 0.000 0.986 407 V HN 0.485 nan 8.190 nan 0.000 0.447 408 F N 2.009 122.076 119.950 0.196 0.000 2.523 408 F HA 0.755 5.282 4.527 -0.000 0.000 0.329 408 F C 0.348 176.182 175.800 0.056 0.000 1.061 408 F CA -0.483 57.635 58.000 0.195 0.000 0.967 408 F CB 1.905 41.098 39.000 0.321 0.000 1.218 408 F HN 0.491 nan 8.300 nan 0.000 0.480 409 E N -0.264 120.055 120.200 0.198 0.000 2.449 409 E HA 0.708 5.058 4.350 -0.000 0.000 0.278 409 E C -1.910 174.811 176.600 0.202 0.000 1.059 409 E CA -0.727 55.729 56.400 0.093 0.000 0.854 409 E CB 2.693 32.291 29.700 -0.171 0.000 1.465 409 E HN 0.311 nan 8.360 nan 0.000 0.462 410 V N 0.799 120.858 119.914 0.242 0.000 3.046 410 V HA 0.614 4.734 4.120 -0.000 0.000 0.316 410 V C -0.192 176.115 176.094 0.355 0.000 1.104 410 V CA -0.588 61.870 62.300 0.263 0.000 1.006 410 V CB 1.670 33.581 31.823 0.147 0.000 1.058 410 V HN 0.810 nan 8.190 nan 0.000 0.440 418 Q N 1.659 121.728 119.800 0.450 0.000 2.565 418 Q HA 0.667 5.007 4.340 -0.000 0.000 0.294 418 Q C -1.224 175.229 176.000 0.754 0.000 1.005 418 Q CA -1.022 55.065 55.803 0.474 0.000 0.771 418 Q CB 2.704 31.562 28.738 0.200 0.000 1.486 418 Q HN 0.997 nan 8.270 nan 0.000 0.422 419 H N -0.843 118.516 119.070 0.483 0.000 3.016 419 H HA 0.504 5.060 4.556 -0.000 0.000 0.362 419 H C -1.607 173.876 175.328 0.259 0.000 1.233 419 H CA -0.616 55.669 56.048 0.395 0.000 1.124 419 H CB 2.006 31.837 29.762 0.116 0.000 1.850 419 H HN 0.599 nan 8.280 nan 0.000 0.549 420 H N 1.471 120.612 119.070 0.118 0.000 2.771 420 H HA 0.435 4.991 4.556 -0.000 0.000 0.361 420 H C -0.771 174.364 175.328 -0.322 0.000 1.108 420 H CA -0.610 55.366 56.048 -0.120 0.000 1.201 420 H CB 1.885 31.692 29.762 0.076 0.000 1.681 420 H HN 0.564 nan 8.280 nan 0.000 0.534 421 I N 5.000 125.387 120.570 -0.304 0.000 2.362 421 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 421 I C -0.935 174.950 176.117 -0.386 0.000 0.994 421 I CA -0.632 60.500 61.300 -0.280 0.000 1.158 421 I CB 0.852 38.760 38.000 -0.153 0.000 1.315 421 I HN 0.349 nan 8.210 nan 0.000 0.451 422 Y N 4.631 124.993 120.300 0.104 0.000 2.393 422 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 422 Y C 0.242 176.262 175.900 0.199 0.000 0.988 422 Y CA -0.886 57.286 58.100 0.121 0.000 1.078 422 Y CB 1.449 39.933 38.460 0.041 0.000 1.203 422 Y HN 0.483 nan 8.280 nan 0.000 0.453 423 R N 3.508 124.224 120.500 0.360 0.000 2.340 423 R HA 0.495 4.835 4.340 -0.000 0.000 0.300 423 R C -1.386 174.936 176.300 0.038 0.000 1.069 423 R CA -0.379 55.833 56.100 0.188 0.000 0.984 423 R CB 0.380 30.772 30.300 0.154 0.000 1.003 423 R HN 0.799 nan 8.270 nan 0.000 0.459 424 L N 4.667 125.849 121.223 -0.069 0.000 2.331 424 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 424 L C -0.486 176.334 176.870 -0.083 0.000 1.106 424 L CA -0.566 54.206 54.840 -0.113 0.000 0.824 424 L CB 1.556 43.517 42.059 -0.164 0.000 1.142 424 L HN 0.426 nan 8.230 nan 0.000 0.443 425 V N 2.551 122.372 119.914 -0.155 0.000 2.876 425 V HA 0.365 4.484 4.120 -0.000 0.000 0.312 425 V C 0.042 176.031 176.094 -0.175 0.000 1.085 425 V CA -0.926 61.343 62.300 -0.052 0.000 0.945 425 V CB 2.295 34.101 31.823 -0.029 0.000 1.017 425 V HN 0.656 nan 8.190 nan 0.000 0.428 426 K N 0.000 120.414 120.400 0.023 0.000 2.780 426 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 426 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 426 K CB 0.000 32.644 32.500 0.241 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543