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 2g1t_1_D DATA FIRST_RESID 226 DATA SEQUENCE GHMSPNYDKW EMERTDITMK HKLGGGQYGE VYEGVWKKYS LTVAVKTLKE DATA SEQUENCE DTMEVEEFLK EAAVMKEIKH PNLVQLLGVC TREPPFYIIT EFMTYGNLLD DATA SEQUENCE YLRECNRQEV NAVVLLYMAT QISSAMEYLE KKNFIHRDLA ARNCLVGENH DATA SEQUENCE LVKVADFGLS RLMTGDTYTA HAGAKFPIKW TAPESLAYNK FSIKSDVWAF DATA SEQUENCE GVLLWEIATY GMSPYPGIDL SQVYELLEKD YRMERPEGCP EKVYELMRAC DATA SEQUENCE WQWNPSDRPS FAEIHQAFET MFQESSI 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 226 G HA2 0.000 nan 3.960 nan 0.000 0.244 226 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 226 G C 0.000 174.912 174.900 0.020 0.000 0.946 226 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 227 H N -0.268 118.784 119.070 -0.029 0.000 2.990 227 H HA 0.797 5.352 4.556 -0.001 0.000 0.336 227 H C 0.162 175.475 175.328 -0.025 0.000 1.306 227 H CA -1.113 54.923 56.048 -0.020 0.000 1.118 227 H CB 0.674 30.425 29.762 -0.017 0.000 1.856 227 H HN 0.454 nan 8.280 nan 0.000 0.538 228 M N 0.336 120.054 119.600 0.197 0.000 2.247 228 M HA 0.196 4.675 4.480 -0.001 0.000 0.202 228 M C 1.616 177.992 176.300 0.127 0.000 0.974 228 M CA 0.291 55.650 55.300 0.098 0.000 1.767 228 M CB -0.791 31.849 32.600 0.065 0.000 1.059 228 M HN 0.801 nan 8.290 nan 0.000 0.855 229 S N 0.736 116.477 115.700 0.069 0.000 2.534 229 S HA -0.065 4.404 4.470 -0.001 0.000 0.217 229 S C -1.857 172.734 174.600 -0.015 0.000 1.097 229 S CA 0.461 58.671 58.200 0.018 0.000 1.288 229 S CB -1.931 61.265 63.200 -0.006 0.000 1.109 229 S HN 0.420 nan 8.310 nan 0.000 0.398 230 P HA -0.044 nan 4.420 nan 0.000 0.241 230 P C -0.850 176.238 177.300 -0.354 0.000 1.093 230 P CA 0.834 63.792 63.100 -0.236 0.000 0.843 230 P CB -0.381 31.266 31.700 -0.089 0.000 0.760 231 N N 2.901 121.311 118.700 -0.484 0.000 2.342 231 N HA 0.261 5.000 4.740 -0.001 0.000 0.293 231 N C -0.716 174.418 175.510 -0.628 0.000 1.026 231 N CA -0.400 52.440 53.050 -0.351 0.000 0.857 231 N CB 1.339 39.736 38.487 -0.150 0.000 1.256 231 N HN 0.222 nan 8.380 nan 0.000 0.484 232 Y N 0.398 120.517 120.300 -0.302 0.000 2.562 232 Y HA 0.142 4.691 4.550 -0.001 0.000 0.363 232 Y C 1.081 176.661 175.900 -0.533 0.000 0.991 232 Y CA -1.054 56.741 58.100 -0.508 0.000 1.121 232 Y CB 0.122 37.910 38.460 -1.120 0.000 1.159 232 Y HN 0.456 nan 8.280 nan 0.000 0.651 233 D N -0.230 120.083 120.400 -0.145 0.000 2.384 233 D HA -0.169 4.470 4.640 -0.001 0.000 0.222 233 D C 0.998 177.300 176.300 0.003 0.000 0.976 233 D CA 0.883 54.838 54.000 -0.076 0.000 0.915 233 D CB 0.315 41.090 40.800 -0.041 0.000 0.896 233 D HN 0.409 nan 8.370 nan 0.000 0.523 234 K N -0.308 120.120 120.400 0.045 0.000 2.305 234 K HA 0.023 4.343 4.320 -0.001 0.000 0.199 234 K C 1.120 177.934 176.600 0.356 0.000 1.047 234 K CA 0.749 57.170 56.287 0.224 0.000 0.976 234 K CB 0.048 32.737 32.500 0.316 0.000 0.765 234 K HN 0.435 nan 8.250 nan 0.000 0.474 235 W N 0.449 121.842 121.300 0.155 0.000 2.324 235 W HA 0.344 5.003 4.660 -0.001 0.000 0.316 235 W C -0.706 175.847 176.519 0.056 0.000 0.927 235 W CA -0.398 57.009 57.345 0.104 0.000 1.438 235 W CB -0.236 29.265 29.460 0.067 0.000 1.085 235 W HN -0.219 nan 8.180 nan 0.000 0.532 236 E N 2.403 122.527 120.200 -0.127 0.000 2.194 236 E HA 0.399 4.748 4.350 -0.001 0.000 0.284 236 E C -0.183 176.408 176.600 -0.016 0.000 1.035 236 E CA 0.139 56.475 56.400 -0.107 0.000 0.836 236 E CB 1.289 30.896 29.700 -0.155 0.000 1.070 236 E HN 0.014 nan 8.360 nan 0.000 0.401 237 M N 1.695 121.287 119.600 -0.013 0.000 2.777 237 M HA 0.359 4.838 4.480 -0.001 0.000 0.307 237 M C -0.092 176.178 176.300 -0.049 0.000 1.228 237 M CA -0.943 54.337 55.300 -0.034 0.000 0.871 237 M CB 1.744 34.281 32.600 -0.106 0.000 1.721 237 M HN 0.202 nan 8.290 nan 0.000 0.487 238 E N 0.560 120.732 120.200 -0.046 0.000 2.202 238 E HA 0.353 4.702 4.350 -0.001 0.000 0.272 238 E C 0.244 176.806 176.600 -0.065 0.000 0.951 238 E CA -0.287 56.078 56.400 -0.059 0.000 0.813 238 E CB 1.697 31.375 29.700 -0.038 0.000 1.151 238 E HN 0.556 nan 8.360 nan 0.000 0.398 239 R N 0.407 120.847 120.500 -0.100 0.000 2.117 239 R HA -0.110 4.229 4.340 -0.001 0.000 0.243 239 R C 1.721 178.012 176.300 -0.016 0.000 1.143 239 R CA 1.690 57.746 56.100 -0.075 0.000 0.968 239 R CB -0.197 30.019 30.300 -0.141 0.000 0.863 239 R HN 0.444 nan 8.270 nan 0.000 0.444 240 T N 0.954 115.495 114.554 -0.022 0.000 2.977 240 T HA -0.091 4.258 4.350 -0.001 0.000 0.271 240 T C 0.910 175.622 174.700 0.020 0.000 1.105 240 T CA 1.169 63.268 62.100 -0.002 0.000 1.116 240 T CB -0.159 68.705 68.868 -0.007 0.000 0.878 240 T HN 0.224 nan 8.240 nan 0.000 0.509 241 D N 0.454 120.866 120.400 0.020 0.000 2.312 241 D HA 0.069 4.708 4.640 -0.001 0.000 0.211 241 D C 0.137 176.483 176.300 0.077 0.000 0.964 241 D CA 0.619 54.657 54.000 0.063 0.000 0.877 241 D CB 0.079 40.906 40.800 0.045 0.000 0.924 241 D HN 0.356 nan 8.370 nan 0.000 0.515 242 I N 0.145 120.732 120.570 0.028 0.000 2.465 242 I HA 0.120 4.289 4.170 -0.001 0.000 0.291 242 I C -0.024 176.113 176.117 0.035 0.000 1.014 242 I CA -0.488 60.834 61.300 0.035 0.000 1.093 242 I CB 2.138 40.132 38.000 -0.011 0.000 1.267 242 I HN -0.410 nan 8.210 nan 0.000 0.431 243 T N 6.738 121.313 114.554 0.036 0.000 2.729 243 T HA 0.379 4.728 4.350 -0.001 0.000 0.296 243 T C 0.232 174.920 174.700 -0.019 0.000 0.928 243 T CA -0.453 61.652 62.100 0.008 0.000 1.045 243 T CB 0.205 69.078 68.868 0.008 0.000 0.902 243 T HN 0.234 nan 8.240 nan 0.000 0.500 244 M N 4.115 123.692 119.600 -0.038 0.000 2.146 244 M HA 0.324 4.803 4.480 -0.001 0.000 0.352 244 M C 0.518 176.782 176.300 -0.060 0.000 1.343 244 M CA 0.074 55.328 55.300 -0.077 0.000 1.115 244 M CB 0.303 32.807 32.600 -0.161 0.000 1.657 244 M HN 0.522 nan 8.290 nan 0.000 0.471 245 K N 1.220 121.581 120.400 -0.065 0.000 2.531 245 K HA 0.393 4.712 4.320 -0.001 0.000 0.265 245 K C -0.253 176.340 176.600 -0.012 0.000 1.045 245 K CA -0.826 55.384 56.287 -0.129 0.000 1.040 245 K CB 0.457 32.755 32.500 -0.337 0.000 1.436 245 K HN 0.666 nan 8.250 nan 0.000 0.571 246 H N 0.441 119.576 119.070 0.109 0.000 2.871 246 H HA 0.062 4.617 4.556 -0.001 0.000 0.355 246 H C -0.319 175.079 175.328 0.116 0.000 1.092 246 H CA -0.268 55.852 56.048 0.120 0.000 1.420 246 H CB 0.237 30.033 29.762 0.057 0.000 1.400 246 H HN 0.267 nan 8.280 nan 0.000 0.604 247 K N 2.469 122.988 120.400 0.197 0.000 2.401 247 K HA 0.075 4.394 4.320 -0.001 0.000 0.278 247 K C 0.132 176.691 176.600 -0.069 0.000 1.018 247 K CA -0.212 55.919 56.287 -0.261 0.000 0.981 247 K CB 0.389 32.614 32.500 -0.459 0.000 0.933 247 K HN 0.779 nan 8.250 nan 0.000 0.477 248 L N 2.545 123.708 121.223 -0.101 0.000 2.357 248 L HA 0.294 4.633 4.340 -0.001 0.000 0.211 248 L C 1.151 177.985 176.870 -0.060 0.000 1.075 248 L CA 0.421 55.260 54.840 -0.001 0.000 0.830 248 L CB 0.355 42.464 42.059 0.084 0.000 0.996 248 L HN 0.983 nan 8.230 nan 0.000 0.467 249 G N -1.238 107.487 108.800 -0.125 0.000 2.335 249 G HA2 0.488 4.447 3.960 -0.001 0.000 0.291 249 G HA3 0.488 4.447 3.960 -0.001 0.000 0.291 249 G C -1.524 173.305 174.900 -0.118 0.000 1.261 249 G CA -0.011 45.030 45.100 -0.097 0.000 0.871 249 G HN 0.181 nan 8.290 nan 0.000 0.491 250 G N -2.068 106.690 108.800 -0.070 0.000 2.547 250 G HA2 0.860 4.819 3.960 -0.001 0.000 0.291 250 G HA3 0.860 4.819 3.960 -0.001 0.000 0.291 250 G C -0.300 174.581 174.900 -0.033 0.000 1.471 250 G CA 0.635 45.703 45.100 -0.054 0.000 0.798 250 G HN 1.883 nan 8.290 nan 0.000 0.504 251 G N -1.304 107.483 108.800 -0.023 0.000 2.947 251 G HA2 0.463 4.422 3.960 -0.001 0.000 0.293 251 G HA3 0.463 4.422 3.960 -0.001 0.000 0.293 251 G C 0.513 175.350 174.900 -0.105 0.000 1.243 251 G CA 0.425 45.498 45.100 -0.045 0.000 0.802 251 G HN 0.723 nan 8.290 nan 0.000 0.560 252 Q N -1.189 118.471 119.800 -0.233 0.000 2.170 252 Q HA -0.015 4.325 4.340 -0.001 0.000 0.203 252 Q C 1.735 177.465 176.000 -0.450 0.000 0.976 252 Q CA 2.076 57.635 55.803 -0.407 0.000 0.858 252 Q CB -0.311 28.042 28.738 -0.641 0.000 0.907 252 Q HN 0.658 nan 8.270 nan 0.000 0.433 253 Y N -1.728 118.557 120.300 -0.026 0.000 2.490 253 Y HA 0.393 4.942 4.550 -0.002 0.000 0.285 253 Y C 1.158 177.055 175.900 -0.005 0.000 1.117 253 Y CA 0.246 58.336 58.100 -0.016 0.000 1.262 253 Y CB 0.789 39.242 38.460 -0.012 0.000 1.043 253 Y HN 0.160 nan 8.280 nan 0.000 0.553 254 G N -0.288 108.572 108.800 0.100 0.000 2.343 254 G HA2 0.188 4.147 3.960 -0.001 0.000 0.289 254 G HA3 0.188 4.147 3.960 -0.001 0.000 0.289 254 G C -1.740 173.185 174.900 0.042 0.000 1.295 254 G CA -1.120 44.023 45.100 0.071 0.000 0.869 254 G HN -0.023 nan 8.290 nan 0.000 0.522 255 E N -1.107 119.120 120.200 0.046 0.000 2.222 255 E HA 0.598 4.947 4.350 -0.001 0.000 0.272 255 E C -0.716 175.865 176.600 -0.030 0.000 0.982 255 E CA -0.840 55.541 56.400 -0.032 0.000 0.842 255 E CB 2.692 32.360 29.700 -0.053 0.000 1.144 255 E HN 0.303 nan 8.360 nan 0.000 0.397 256 V N 2.771 122.587 119.914 -0.163 0.000 2.459 256 V HA 0.345 4.464 4.120 -0.001 0.000 0.295 256 V C -1.161 174.803 176.094 -0.217 0.000 1.029 256 V CA -0.721 61.537 62.300 -0.070 0.000 0.874 256 V CB 0.442 32.254 31.823 -0.019 0.000 0.985 256 V HN 0.547 nan 8.190 nan 0.000 0.438 257 Y N 1.273 121.569 120.300 -0.006 0.000 2.524 257 Y HA 0.497 5.046 4.550 -0.001 0.000 0.344 257 Y C 0.280 176.196 175.900 0.028 0.000 1.012 257 Y CA -1.078 57.028 58.100 0.009 0.000 1.068 257 Y CB 1.516 39.942 38.460 -0.057 0.000 1.249 257 Y HN 0.668 nan 8.280 nan 0.000 0.468 258 E N 0.892 121.186 120.200 0.156 0.000 2.313 258 E HA 0.574 4.923 4.350 -0.001 0.000 0.276 258 E C -0.405 176.154 176.600 -0.067 0.000 1.031 258 E CA -0.267 56.135 56.400 0.003 0.000 0.857 258 E CB 0.748 30.348 29.700 -0.167 0.000 1.040 258 E HN 0.878 nan 8.360 nan 0.000 0.408 259 G N 1.513 110.261 108.800 -0.088 0.000 2.680 259 G HA2 0.518 4.477 3.960 -0.001 0.000 0.290 259 G HA3 0.518 4.477 3.960 -0.001 0.000 0.290 259 G C -1.481 173.388 174.900 -0.051 0.000 1.355 259 G CA -0.581 44.484 45.100 -0.057 0.000 0.903 259 G HN 0.440 nan 8.290 nan 0.000 0.474 260 V N 0.623 120.539 119.914 0.004 0.000 2.444 260 V HA 0.334 4.453 4.120 -0.001 0.000 0.294 260 V C -1.013 175.194 176.094 0.187 0.000 1.022 260 V CA -0.835 61.505 62.300 0.066 0.000 0.850 260 V CB 1.814 33.653 31.823 0.026 0.000 0.992 260 V HN 0.718 nan 8.190 nan 0.000 0.426 261 W N 5.719 127.045 121.300 0.043 0.000 2.581 261 W HA 0.317 4.976 4.660 -0.002 0.000 0.359 261 W C 1.129 177.689 176.519 0.068 0.000 1.167 261 W CA -1.150 56.248 57.345 0.088 0.000 1.517 261 W CB 0.172 29.732 29.460 0.167 0.000 1.519 261 W HN 0.724 nan 8.180 nan 0.000 0.431 262 K N 3.241 123.850 120.400 0.348 0.000 2.032 262 K HA -0.336 3.983 4.320 -0.001 0.000 0.218 262 K C 2.015 178.628 176.600 0.021 0.000 1.054 262 K CA 2.407 58.784 56.287 0.150 0.000 0.941 262 K CB -0.169 32.400 32.500 0.113 0.000 0.720 262 K HN 0.338 nan 8.250 nan 0.000 0.449 263 K N 0.173 120.546 120.400 -0.046 0.000 2.144 263 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 263 K C 1.095 177.301 176.600 -0.656 0.000 1.047 263 K CA 1.904 57.934 56.287 -0.430 0.000 0.927 263 K CB -0.033 32.062 32.500 -0.675 0.000 0.716 263 K HN 0.321 nan 8.250 nan 0.000 0.454 264 Y N -1.320 118.803 120.300 -0.295 0.000 2.500 264 Y HA 0.241 4.790 4.550 -0.001 0.000 0.246 264 Y C 0.607 176.435 175.900 -0.119 0.000 1.146 264 Y CA -0.188 57.760 58.100 -0.254 0.000 1.230 264 Y CB 1.042 39.255 38.460 -0.412 0.000 1.214 264 Y HN -0.099 nan 8.280 nan 0.000 0.526 265 S N 1.494 117.229 115.700 0.059 0.000 3.614 265 S HA -0.195 4.274 4.470 -0.001 0.000 0.360 265 S C -0.173 174.473 174.600 0.077 0.000 1.023 265 S CA 0.112 58.348 58.200 0.060 0.000 1.114 265 S CB -1.217 61.999 63.200 0.026 0.000 0.907 265 S HN 0.417 nan 8.310 nan 0.000 0.470 266 L N 2.009 123.314 121.223 0.136 0.000 2.282 266 L HA 0.403 4.742 4.340 -0.001 0.000 0.288 266 L C 0.488 177.435 176.870 0.129 0.000 1.033 266 L CA -0.449 54.467 54.840 0.127 0.000 0.807 266 L CB 1.492 43.637 42.059 0.143 0.000 1.209 266 L HN 0.189 nan 8.230 nan 0.000 0.423 267 T N 4.391 118.962 114.554 0.029 0.000 2.870 267 T HA 0.373 4.723 4.350 -0.001 0.000 0.300 267 T C 0.002 174.699 174.700 -0.006 0.000 0.989 267 T CA -0.247 61.792 62.100 -0.101 0.000 1.139 267 T CB 0.937 69.618 68.868 -0.311 0.000 0.920 267 T HN 0.498 nan 8.240 nan 0.000 0.537 268 V N -0.069 119.843 119.914 -0.002 0.000 3.160 268 V HA 0.998 5.117 4.120 -0.001 0.000 0.310 268 V C -0.555 175.643 176.094 0.173 0.000 1.181 268 V CA -1.696 60.694 62.300 0.149 0.000 1.047 268 V CB 1.706 33.626 31.823 0.162 0.000 1.068 268 V HN 0.943 nan 8.190 nan 0.000 0.441 269 A N 1.092 124.068 122.820 0.260 0.000 2.292 269 A HA 0.841 5.160 4.320 -0.001 0.000 0.319 269 A C -0.596 177.060 177.584 0.120 0.000 1.206 269 A CA -0.618 51.571 52.037 0.252 0.000 0.835 269 A CB 1.173 20.309 19.000 0.227 0.000 1.164 269 A HN 1.412 nan 8.150 nan 0.000 0.505 270 V N 3.183 123.158 119.914 0.102 0.000 2.407 270 V HA 0.355 4.474 4.120 -0.001 0.000 0.291 270 V C 0.034 176.150 176.094 0.036 0.000 1.018 270 V CA -0.620 61.700 62.300 0.033 0.000 0.842 270 V CB 1.388 33.190 31.823 -0.035 0.000 0.996 270 V HN 0.914 nan 8.190 nan 0.000 0.426 271 K N 3.396 123.804 120.400 0.013 0.000 2.263 271 K HA 0.474 4.793 4.320 -0.001 0.000 0.272 271 K C 0.176 176.756 176.600 -0.033 0.000 1.033 271 K CA -0.328 55.975 56.287 0.027 0.000 0.884 271 K CB 1.082 33.607 32.500 0.041 0.000 1.107 271 K HN 0.799 nan 8.250 nan 0.000 0.460 272 T N 3.257 117.765 114.554 -0.077 0.000 2.794 272 T HA 0.283 4.632 4.350 -0.001 0.000 0.304 272 T C 0.498 175.238 174.700 0.068 0.000 0.973 272 T CA -0.833 61.174 62.100 -0.154 0.000 0.972 272 T CB -0.027 68.673 68.868 -0.280 0.000 0.952 272 T HN 0.415 nan 8.240 nan 0.000 0.509 273 L N 2.673 123.977 121.223 0.136 0.000 2.483 273 L HA 0.256 4.596 4.340 -0.001 0.000 0.275 273 L C 1.211 178.118 176.870 0.062 0.000 1.220 273 L CA -0.527 54.381 54.840 0.113 0.000 0.833 273 L CB 0.284 42.417 42.059 0.123 0.000 1.102 273 L HN 0.573 nan 8.230 nan 0.000 0.490 274 K N 1.182 121.607 120.400 0.043 0.000 2.276 274 K HA 0.105 4.424 4.320 -0.001 0.000 0.259 274 K C -0.233 176.339 176.600 -0.047 0.000 1.001 274 K CA -0.422 55.868 56.287 0.005 0.000 0.927 274 K CB 0.326 32.824 32.500 -0.003 0.000 0.969 274 K HN 0.453 nan 8.250 nan 0.000 0.490 275 E N 1.425 121.590 120.200 -0.058 0.000 2.558 275 E HA -0.104 4.246 4.350 -0.001 0.000 0.255 275 E C -0.739 175.793 176.600 -0.114 0.000 0.968 275 E CA 0.720 57.058 56.400 -0.102 0.000 0.939 275 E CB 0.449 30.107 29.700 -0.071 0.000 0.921 275 E HN 0.340 nan 8.360 nan 0.000 0.477 276 D N -0.081 120.211 120.400 -0.181 0.000 2.579 276 D HA 0.186 4.825 4.640 -0.001 0.000 0.257 276 D C 0.253 176.462 176.300 -0.152 0.000 1.176 276 D CA -0.476 53.437 54.000 -0.146 0.000 0.914 276 D CB 1.380 42.095 40.800 -0.142 0.000 1.431 276 D HN 0.282 nan 8.370 nan 0.000 0.454 277 T N -1.066 113.443 114.554 -0.074 0.000 3.065 277 T HA 0.144 4.494 4.350 -0.001 0.000 0.252 277 T C 1.229 175.930 174.700 0.002 0.000 1.099 277 T CA -0.242 61.837 62.100 -0.034 0.000 1.063 277 T CB -0.226 68.648 68.868 0.011 0.000 0.948 277 T HN 0.366 nan 8.240 nan 0.000 0.506 278 M N 2.623 122.233 119.600 0.017 0.000 2.284 278 M HA 0.109 4.588 4.480 -0.001 0.000 0.351 278 M C -0.247 176.167 176.300 0.189 0.000 1.443 278 M CA 0.239 55.614 55.300 0.124 0.000 1.031 278 M CB 0.301 33.031 32.600 0.217 0.000 1.893 278 M HN 0.231 nan 8.290 nan 0.000 0.456 279 E N 3.004 123.318 120.200 0.191 0.000 2.390 279 E HA 0.033 4.382 4.350 -0.001 0.000 0.261 279 E C 1.039 177.797 176.600 0.264 0.000 1.076 279 E CA -0.620 55.899 56.400 0.199 0.000 0.905 279 E CB 0.919 30.697 29.700 0.129 0.000 0.984 279 E HN 0.633 nan 8.360 nan 0.000 0.427 280 V N 2.235 122.275 119.914 0.209 0.000 2.252 280 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 280 V C 1.982 178.083 176.094 0.011 0.000 1.056 280 V CA 2.037 64.358 62.300 0.034 0.000 1.022 280 V CB -0.584 31.224 31.823 -0.024 0.000 0.641 280 V HN 0.701 nan 8.190 nan 0.000 0.445 281 E N 0.126 120.337 120.200 0.018 0.000 2.058 281 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 281 E C 2.301 178.939 176.600 0.063 0.000 0.997 281 E CA 1.739 58.144 56.400 0.010 0.000 0.801 281 E CB -0.161 29.558 29.700 0.032 0.000 0.746 281 E HN 0.885 nan 8.360 nan 0.000 0.450 282 E N 0.183 120.443 120.200 0.100 0.000 2.150 282 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 282 E C 2.040 178.709 176.600 0.114 0.000 0.985 282 E CA 0.825 57.284 56.400 0.099 0.000 0.814 282 E CB -0.486 29.276 29.700 0.104 0.000 0.752 282 E HN 0.272 nan 8.360 nan 0.000 0.466 283 F N 2.211 122.172 119.950 0.018 0.000 2.102 283 F HA -0.078 4.448 4.527 -0.001 0.000 0.298 283 F C 2.005 177.771 175.800 -0.056 0.000 1.105 283 F CA 1.348 59.355 58.000 0.011 0.000 1.239 283 F CB -0.078 38.952 39.000 0.049 0.000 0.991 283 F HN -0.097 nan 8.300 nan 0.000 0.474 284 L N 0.389 121.627 121.223 0.025 0.000 2.083 284 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 284 L C 2.583 179.344 176.870 -0.183 0.000 1.083 284 L CA 1.674 56.430 54.840 -0.140 0.000 0.752 284 L CB -0.744 41.241 42.059 -0.122 0.000 0.899 284 L HN 0.168 nan 8.230 nan 0.000 0.433 285 K N 0.327 120.699 120.400 -0.046 0.000 2.057 285 K HA -0.260 4.059 4.320 -0.001 0.000 0.207 285 K C 2.080 178.644 176.600 -0.061 0.000 1.049 285 K CA 1.704 57.998 56.287 0.012 0.000 0.931 285 K CB 0.094 32.627 32.500 0.055 0.000 0.714 285 K HN 0.068 nan 8.250 nan 0.000 0.440 286 E N 0.440 120.566 120.200 -0.123 0.000 2.072 286 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 286 E C 1.620 178.087 176.600 -0.222 0.000 0.985 286 E CA 1.492 57.798 56.400 -0.157 0.000 0.801 286 E CB -0.229 29.364 29.700 -0.180 0.000 0.750 286 E HN 0.382 nan 8.360 nan 0.000 0.452 287 A N 0.677 123.271 122.820 -0.378 0.000 1.972 287 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 287 A C 2.385 179.720 177.584 -0.416 0.000 1.169 287 A CA 1.807 53.585 52.037 -0.432 0.000 0.635 287 A CB -0.874 17.820 19.000 -0.509 0.000 0.810 287 A HN 0.374 nan 8.150 nan 0.000 0.446 288 A N -0.481 122.194 122.820 -0.241 0.000 1.933 288 A HA -0.000 4.319 4.320 -0.001 0.000 0.218 288 A C 2.176 179.677 177.584 -0.138 0.000 1.175 288 A CA 1.756 53.685 52.037 -0.179 0.000 0.628 288 A CB -0.776 18.244 19.000 0.033 0.000 0.814 288 A HN 0.389 nan 8.150 nan 0.000 0.444 289 V N -0.202 119.676 119.914 -0.060 0.000 2.358 289 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 289 V C 2.587 178.723 176.094 0.070 0.000 1.047 289 V CA 2.164 64.492 62.300 0.045 0.000 1.035 289 V CB -0.730 31.157 31.823 0.107 0.000 0.658 289 V HN 0.579 nan 8.190 nan 0.000 0.452 290 M N -0.385 119.232 119.600 0.029 0.000 2.229 290 M HA -0.161 4.318 4.480 -0.001 0.000 0.264 290 M C 2.264 178.476 176.300 -0.146 0.000 1.063 290 M CA 1.542 56.850 55.300 0.012 0.000 1.114 290 M CB -0.406 32.162 32.600 -0.053 0.000 1.387 290 M HN 0.123 nan 8.290 nan 0.000 0.420 291 K N 0.767 120.955 120.400 -0.354 0.000 2.209 291 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 291 K C 1.507 177.963 176.600 -0.239 0.000 1.048 291 K CA 1.168 57.173 56.287 -0.470 0.000 0.940 291 K CB 0.004 31.932 32.500 -0.953 0.000 0.729 291 K HN 0.166 nan 8.250 nan 0.000 0.451 292 E N 0.234 120.351 120.200 -0.139 0.000 2.502 292 E HA -0.020 4.329 4.350 -0.001 0.000 0.194 292 E C -0.147 176.441 176.600 -0.020 0.000 1.062 292 E CA 0.167 56.536 56.400 -0.051 0.000 0.867 292 E CB 0.093 29.789 29.700 -0.006 0.000 0.888 292 E HN 0.204 nan 8.360 nan 0.000 0.510 293 I N 2.255 122.781 120.570 -0.073 0.000 2.329 293 I HA 0.059 4.229 4.170 -0.001 0.000 0.295 293 I C 0.126 176.161 176.117 -0.137 0.000 1.109 293 I CA 0.166 61.412 61.300 -0.091 0.000 1.297 293 I CB -0.311 37.458 38.000 -0.385 0.000 1.433 293 I HN -0.305 nan 8.210 nan 0.000 0.509 294 K N 6.201 126.517 120.400 -0.139 0.000 2.535 294 K HA 0.469 4.788 4.320 -0.001 0.000 0.253 294 K C -0.666 175.652 176.600 -0.470 0.000 0.953 294 K CA -0.611 55.541 56.287 -0.225 0.000 0.863 294 K CB 2.091 34.532 32.500 -0.098 0.000 1.111 294 K HN 0.479 nan 8.250 nan 0.000 0.431 295 H N 3.323 122.031 119.070 -0.604 0.000 3.079 295 H HA 0.168 4.723 4.556 -0.002 0.000 0.356 295 H C -2.353 172.749 175.328 -0.376 0.000 1.221 295 H CA -1.536 54.117 56.048 -0.658 0.000 1.185 295 H CB 2.419 31.510 29.762 -1.117 0.000 1.882 295 H HN 0.300 nan 8.280 nan 0.000 0.543 296 P HA -0.032 nan 4.420 nan 0.000 0.225 296 P C -0.083 177.166 177.300 -0.085 0.000 1.148 296 P CA 0.966 63.895 63.100 -0.286 0.000 0.779 296 P CB 0.438 31.933 31.700 -0.341 0.000 0.780 297 N N -0.953 117.859 118.700 0.187 0.000 2.234 297 N HA 0.235 4.974 4.740 -0.001 0.000 0.227 297 N C -0.291 175.194 175.510 -0.041 0.000 1.151 297 N CA -0.089 52.999 53.050 0.062 0.000 0.865 297 N CB 0.332 38.846 38.487 0.045 0.000 1.066 297 N HN 0.081 nan 8.380 nan 0.000 0.515 298 L N 1.082 122.265 121.223 -0.066 0.000 2.349 298 L HA 0.454 4.793 4.340 -0.001 0.000 0.278 298 L C -0.382 176.502 176.870 0.024 0.000 0.996 298 L CA -1.075 53.694 54.840 -0.117 0.000 0.825 298 L CB 2.170 43.967 42.059 -0.436 0.000 1.243 298 L HN -0.147 nan 8.230 nan 0.000 0.412 299 V N 3.521 123.523 119.914 0.146 0.000 2.452 299 V HA -0.086 4.033 4.120 -0.001 0.000 0.286 299 V C 0.588 176.765 176.094 0.138 0.000 0.995 299 V CA 0.203 62.566 62.300 0.104 0.000 1.116 299 V CB 0.567 32.425 31.823 0.058 0.000 0.954 299 V HN 0.791 nan 8.190 nan 0.000 0.473 300 Q N 3.905 123.741 119.800 0.059 0.000 2.332 300 Q HA 0.256 4.595 4.340 -0.001 0.000 0.263 300 Q C -0.453 175.544 176.000 -0.004 0.000 0.979 300 Q CA -0.767 55.058 55.803 0.037 0.000 0.885 300 Q CB 1.091 29.829 28.738 -0.000 0.000 1.218 300 Q HN 0.683 nan 8.270 nan 0.000 0.405 301 L N 5.180 126.372 121.223 -0.051 0.000 2.319 301 L HA 0.140 4.479 4.340 -0.001 0.000 0.280 301 L C -0.289 176.524 176.870 -0.094 0.000 1.099 301 L CA 0.602 55.367 54.840 -0.126 0.000 0.828 301 L CB 0.610 42.528 42.059 -0.235 0.000 1.150 301 L HN 0.903 nan 8.230 nan 0.000 0.442 302 L N 4.714 125.916 121.223 -0.035 0.000 2.470 302 L HA 0.526 4.865 4.340 -0.001 0.000 0.219 302 L C 0.998 177.886 176.870 0.029 0.000 1.071 302 L CA 0.414 55.280 54.840 0.044 0.000 0.850 302 L CB -0.116 42.010 42.059 0.113 0.000 1.040 302 L HN 0.846 nan 8.230 nan 0.000 0.475 303 G N -0.337 108.462 108.800 -0.001 0.000 2.349 303 G HA2 0.466 4.425 3.960 -0.001 0.000 0.294 303 G HA3 0.466 4.425 3.960 -0.001 0.000 0.294 303 G C -1.881 173.110 174.900 0.152 0.000 1.380 303 G CA 0.068 45.245 45.100 0.130 0.000 0.811 303 G HN -0.113 nan 8.290 nan 0.000 0.519 304 V N -3.722 116.336 119.914 0.241 0.000 3.147 304 V HA 0.824 4.944 4.120 -0.001 0.000 0.306 304 V C -0.658 175.507 176.094 0.118 0.000 1.209 304 V CA -1.112 61.330 62.300 0.237 0.000 1.023 304 V CB 1.402 33.474 31.823 0.415 0.000 1.059 304 V HN 1.231 nan 8.190 nan 0.000 0.435 305 C N 2.515 121.861 119.300 0.076 0.000 2.369 305 C HA 0.797 5.257 4.460 -0.001 0.000 0.322 305 C C 1.265 176.173 174.990 -0.138 0.000 1.258 305 C CA 0.453 59.438 59.018 -0.056 0.000 1.487 305 C CB 0.915 28.567 27.740 -0.147 0.000 2.165 305 C HN 1.169 nan 8.230 nan 0.000 0.483 306 T N -0.986 113.450 114.554 -0.196 0.000 3.041 306 T HA 0.084 4.433 4.350 -0.001 0.000 0.276 306 T C 1.481 176.129 174.700 -0.086 0.000 0.948 306 T CA -0.171 61.721 62.100 -0.347 0.000 0.885 306 T CB -0.158 68.286 68.868 -0.708 0.000 1.175 306 T HN 0.603 nan 8.240 nan 0.000 0.529 307 R N 1.767 122.228 120.500 -0.065 0.000 2.096 307 R HA 0.030 4.369 4.340 -0.001 0.000 0.235 307 R C -0.106 176.181 176.300 -0.021 0.000 1.127 307 R CA 1.198 57.279 56.100 -0.032 0.000 0.968 307 R CB 0.088 30.354 30.300 -0.056 0.000 0.861 307 R HN 0.512 nan 8.270 nan 0.000 0.440 308 E N 0.909 121.077 120.200 -0.054 0.000 2.331 308 E HA 0.283 4.632 4.350 -0.001 0.000 0.243 308 E C -2.486 174.079 176.600 -0.058 0.000 0.925 308 E CA -2.221 54.140 56.400 -0.064 0.000 0.760 308 E CB 1.936 31.566 29.700 -0.117 0.000 1.254 308 E HN 0.158 nan 8.360 nan 0.000 0.419 309 P HA 0.032 nan 4.420 nan 0.000 0.269 309 P C -2.245 174.991 177.300 -0.107 0.000 1.215 309 P CA -0.818 62.224 63.100 -0.097 0.000 0.780 309 P CB -0.018 31.575 31.700 -0.178 0.000 0.898 310 P HA 0.128 nan 4.420 nan 0.000 0.274 310 P C -0.496 176.777 177.300 -0.044 0.000 1.231 310 P CA -0.098 62.875 63.100 -0.211 0.000 0.790 310 P CB 0.525 32.164 31.700 -0.102 0.000 0.951 311 F N 0.348 120.221 119.950 -0.128 0.000 2.506 311 F HA 0.157 4.683 4.527 -0.002 0.000 0.351 311 F C 0.952 176.863 175.800 0.185 0.000 1.136 311 F CA -0.407 57.492 58.000 -0.169 0.000 1.298 311 F CB 0.194 38.842 39.000 -0.586 0.000 1.145 311 F HN 0.208 nan 8.300 nan 0.000 0.593 312 Y N 2.405 122.792 120.300 0.144 0.000 2.409 312 Y HA 0.445 4.994 4.550 -0.001 0.000 0.339 312 Y C -0.051 175.931 175.900 0.136 0.000 1.033 312 Y CA -1.474 56.688 58.100 0.102 0.000 1.094 312 Y CB 1.844 40.327 38.460 0.038 0.000 1.210 312 Y HN 0.165 nan 8.280 nan 0.000 0.456 313 I N 4.862 125.583 120.570 0.252 0.000 2.382 313 I HA 0.249 4.418 4.170 -0.001 0.000 0.286 313 I C -0.645 175.517 176.117 0.074 0.000 1.002 313 I CA -0.976 60.422 61.300 0.162 0.000 1.135 313 I CB 1.087 39.150 38.000 0.105 0.000 1.288 313 I HN 0.437 nan 8.210 nan 0.000 0.448 314 I N 6.426 127.020 120.570 0.040 0.000 2.321 314 I HA 0.422 4.591 4.170 -0.001 0.000 0.291 314 I C 0.739 176.846 176.117 -0.017 0.000 0.998 314 I CA 0.057 61.350 61.300 -0.010 0.000 1.227 314 I CB 1.546 39.483 38.000 -0.105 0.000 1.368 314 I HN 0.661 nan 8.210 nan 0.000 0.466 315 T N 1.276 115.839 114.554 0.014 0.000 2.887 315 T HA 0.513 4.862 4.350 -0.001 0.000 0.292 315 T C -0.367 174.385 174.700 0.086 0.000 1.087 315 T CA -1.025 61.086 62.100 0.018 0.000 1.009 315 T CB 1.446 70.297 68.868 -0.029 0.000 1.203 315 T HN 0.593 nan 8.240 nan 0.000 0.518 316 E N 0.519 120.767 120.200 0.081 0.000 2.452 316 E HA 0.113 4.462 4.350 -0.001 0.000 0.261 316 E C -1.225 175.466 176.600 0.153 0.000 0.987 316 E CA -0.580 55.892 56.400 0.120 0.000 0.926 316 E CB 0.252 29.996 29.700 0.073 0.000 0.934 316 E HN 0.530 nan 8.360 nan 0.000 0.452 317 F N 5.418 125.394 119.950 0.043 0.000 2.438 317 F HA 0.224 4.750 4.527 -0.001 0.000 0.356 317 F C -0.348 175.473 175.800 0.036 0.000 1.099 317 F CA -0.646 57.377 58.000 0.039 0.000 1.185 317 F CB 0.779 39.807 39.000 0.046 0.000 1.115 317 F HN 0.408 nan 8.300 nan 0.000 0.526 318 M N 6.339 125.612 119.600 -0.545 0.000 2.066 318 M HA 0.129 4.608 4.480 -0.001 0.000 0.340 318 M C 1.298 177.233 176.300 -0.610 0.000 1.053 318 M CA -0.321 54.753 55.300 -0.377 0.000 0.983 318 M CB 0.783 33.242 32.600 -0.235 0.000 1.520 318 M HN 0.768 nan 8.290 nan 0.000 0.428 319 T N -0.342 114.052 114.554 -0.266 0.000 2.897 319 T HA -0.160 4.189 4.350 -0.001 0.000 0.271 319 T C 1.005 175.555 174.700 -0.251 0.000 1.084 319 T CA 1.474 63.477 62.100 -0.161 0.000 1.123 319 T CB -0.321 68.571 68.868 0.040 0.000 0.865 319 T HN 0.571 nan 8.240 nan 0.000 0.496 320 Y N 2.062 122.278 120.300 -0.140 0.000 2.571 320 Y HA 0.482 5.031 4.550 -0.001 0.000 0.275 320 Y C 1.773 177.632 175.900 -0.067 0.000 1.179 320 Y CA -0.304 57.750 58.100 -0.078 0.000 1.242 320 Y CB -0.114 38.263 38.460 -0.138 0.000 1.126 320 Y HN 0.605 nan 8.280 nan 0.000 0.524 321 G N 1.438 110.203 108.800 -0.058 0.000 2.698 321 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.233 321 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.233 321 G C -0.295 174.599 174.900 -0.011 0.000 1.352 321 G CA -0.353 44.722 45.100 -0.042 0.000 0.879 321 G HN 0.626 nan 8.290 nan 0.000 0.567 322 N N -0.501 118.211 118.700 0.018 0.000 2.525 322 N HA 0.404 5.143 4.740 -0.001 0.000 0.271 322 N C 1.330 176.892 175.510 0.087 0.000 1.194 322 N CA 0.071 53.140 53.050 0.031 0.000 0.964 322 N CB 1.108 39.612 38.487 0.028 0.000 1.126 322 N HN 0.984 nan 8.380 nan 0.000 0.452 323 L N 1.720 122.984 121.223 0.069 0.000 2.083 323 L HA -0.040 4.300 4.340 -0.001 0.000 0.209 323 L C 1.738 178.708 176.870 0.166 0.000 1.083 323 L CA 1.334 56.244 54.840 0.117 0.000 0.752 323 L CB -0.983 41.108 42.059 0.053 0.000 0.899 323 L HN 0.821 nan 8.230 nan 0.000 0.433 324 L N -0.288 121.011 121.223 0.127 0.000 1.971 324 L HA -0.256 4.083 4.340 -0.001 0.000 0.215 324 L C 2.114 179.068 176.870 0.140 0.000 1.072 324 L CA 2.205 57.127 54.840 0.136 0.000 0.758 324 L CB -1.089 41.045 42.059 0.126 0.000 0.889 324 L HN 0.338 nan 8.230 nan 0.000 0.433 325 D N -1.875 118.605 120.400 0.133 0.000 2.178 325 D HA -0.232 4.407 4.640 -0.001 0.000 0.202 325 D C 2.014 178.403 176.300 0.147 0.000 0.974 325 D CA 1.391 55.465 54.000 0.122 0.000 0.841 325 D CB -0.263 40.599 40.800 0.104 0.000 0.953 325 D HN 0.494 nan 8.370 nan 0.000 0.478 326 Y N 1.609 121.957 120.300 0.080 0.000 2.145 326 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 326 Y C 2.222 178.186 175.900 0.107 0.000 1.145 326 Y CA 1.323 59.483 58.100 0.100 0.000 1.148 326 Y CB -0.424 38.096 38.460 0.099 0.000 0.981 326 Y HN -0.109 nan 8.280 nan 0.000 0.507 327 L N -0.300 120.995 121.223 0.120 0.000 2.083 327 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 327 L C 2.518 179.443 176.870 0.091 0.000 1.083 327 L CA 1.448 56.343 54.840 0.091 0.000 0.752 327 L CB -0.499 41.632 42.059 0.118 0.000 0.899 327 L HN 0.154 nan 8.230 nan 0.000 0.433 328 R N 0.051 120.594 120.500 0.071 0.000 2.148 328 R HA -0.124 4.215 4.340 -0.001 0.000 0.227 328 R C 1.606 177.902 176.300 -0.007 0.000 1.103 328 R CA 1.099 57.230 56.100 0.052 0.000 0.983 328 R CB -0.024 30.315 30.300 0.065 0.000 0.874 328 R HN 0.443 nan 8.270 nan 0.000 0.451 329 E N -0.330 119.844 120.200 -0.043 0.000 2.489 329 E HA 0.015 4.364 4.350 -0.001 0.000 0.204 329 E C 0.529 177.052 176.600 -0.130 0.000 1.006 329 E CA -0.216 56.146 56.400 -0.064 0.000 0.936 329 E CB 0.436 30.122 29.700 -0.023 0.000 1.002 329 E HN 0.336 nan 8.360 nan 0.000 0.488 330 C N 0.773 119.936 119.300 -0.229 0.000 2.639 330 C HA 0.264 4.723 4.460 -0.001 0.000 0.360 330 C C 0.651 175.547 174.990 -0.157 0.000 1.351 330 C CA -1.221 57.629 59.018 -0.280 0.000 2.408 330 C CB 0.212 27.682 27.740 -0.451 0.000 2.517 330 C HN 0.215 nan 8.230 nan 0.000 0.696 331 N N 1.080 119.716 118.700 -0.107 0.000 2.420 331 N HA 0.195 4.934 4.740 -0.001 0.000 0.249 331 N C 0.893 176.357 175.510 -0.078 0.000 1.033 331 N CA -0.186 52.820 53.050 -0.074 0.000 0.944 331 N CB 0.479 38.954 38.487 -0.020 0.000 1.113 331 N HN 0.707 nan 8.380 nan 0.000 0.502 332 R N 1.670 122.080 120.500 -0.151 0.000 2.285 332 R HA -0.056 4.283 4.340 -0.001 0.000 0.213 332 R C 1.155 177.419 176.300 -0.060 0.000 1.068 332 R CA 0.792 56.786 56.100 -0.176 0.000 1.004 332 R CB 0.267 30.321 30.300 -0.409 0.000 0.873 332 R HN 0.638 nan 8.270 nan 0.000 0.467 333 Q N 0.493 120.269 119.800 -0.040 0.000 2.096 333 Q HA -0.116 4.223 4.340 -0.001 0.000 0.197 333 Q C 1.760 177.773 176.000 0.023 0.000 0.964 333 Q CA 1.074 56.873 55.803 -0.008 0.000 0.838 333 Q CB -0.063 28.671 28.738 -0.008 0.000 0.906 333 Q HN 0.478 nan 8.270 nan 0.000 0.444 334 E N 0.882 121.102 120.200 0.034 0.000 2.016 334 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 334 E C 0.096 176.728 176.600 0.053 0.000 0.985 334 E CA 0.676 57.124 56.400 0.079 0.000 0.802 334 E CB 0.462 30.231 29.700 0.116 0.000 0.762 334 E HN 0.034 nan 8.360 nan 0.000 0.448 335 V N 4.290 124.221 119.914 0.028 0.000 2.223 335 V HA 0.042 4.161 4.120 -0.001 0.000 0.249 335 V C -0.071 176.085 176.094 0.103 0.000 1.233 335 V CA -0.456 61.840 62.300 -0.007 0.000 1.131 335 V CB -0.701 31.158 31.823 0.059 0.000 1.298 335 V HN 0.308 nan 8.190 nan 0.000 0.498 336 N N 3.760 122.498 118.700 0.064 0.000 2.593 336 N HA 0.471 5.210 4.740 -0.001 0.000 0.304 336 N C 1.427 176.992 175.510 0.091 0.000 1.296 336 N CA -0.149 52.960 53.050 0.098 0.000 0.950 336 N CB 0.522 39.047 38.487 0.064 0.000 1.127 336 N HN 0.193 nan 8.380 nan 0.000 0.587 337 A N -0.212 122.659 122.820 0.085 0.000 1.892 337 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 337 A C 2.183 179.826 177.584 0.099 0.000 1.188 337 A CA 2.407 54.488 52.037 0.074 0.000 0.631 337 A CB -1.245 17.793 19.000 0.063 0.000 0.822 337 A HN 0.510 nan 8.150 nan 0.000 0.447 338 V N -0.315 119.669 119.914 0.118 0.000 2.407 338 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 338 V C 2.390 178.640 176.094 0.259 0.000 1.055 338 V CA 2.387 64.810 62.300 0.205 0.000 1.049 338 V CB -0.390 31.531 31.823 0.163 0.000 0.662 338 V HN 0.336 nan 8.190 nan 0.000 0.455 339 V N 0.276 120.273 119.914 0.138 0.000 2.295 339 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 339 V C 2.458 178.579 176.094 0.044 0.000 1.049 339 V CA 2.335 64.685 62.300 0.083 0.000 1.024 339 V CB -0.652 31.094 31.823 -0.129 0.000 0.648 339 V HN 0.516 nan 8.190 nan 0.000 0.447 340 L N -0.877 120.343 121.223 -0.006 0.000 2.043 340 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 340 L C 2.500 179.344 176.870 -0.044 0.000 1.075 340 L CA 1.255 56.048 54.840 -0.078 0.000 0.752 340 L CB -0.666 41.315 42.059 -0.131 0.000 0.891 340 L HN 0.318 nan 8.230 nan 0.000 0.432 341 L N -1.068 120.199 121.223 0.073 0.000 2.056 341 L HA -0.243 4.096 4.340 -0.001 0.000 0.207 341 L C 2.435 179.310 176.870 0.009 0.000 1.078 341 L CA 1.668 56.600 54.840 0.155 0.000 0.749 341 L CB -0.827 41.430 42.059 0.331 0.000 0.901 341 L HN 0.194 nan 8.230 nan 0.000 0.433 342 Y N -0.426 119.721 120.300 -0.256 0.000 2.181 342 Y HA -0.257 4.292 4.550 -0.001 0.000 0.288 342 Y C 2.397 178.071 175.900 -0.377 0.000 1.146 342 Y CA 1.763 59.459 58.100 -0.673 0.000 1.164 342 Y CB -0.345 37.767 38.460 -0.580 0.000 0.982 342 Y HN 0.184 nan 8.280 nan 0.000 0.515 343 M N -0.334 119.056 119.600 -0.349 0.000 2.117 343 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 343 M C 2.474 178.570 176.300 -0.340 0.000 1.065 343 M CA 1.817 56.891 55.300 -0.377 0.000 1.114 343 M CB -0.647 31.820 32.600 -0.221 0.000 1.361 343 M HN 0.346 nan 8.290 nan 0.000 0.408 344 A N -0.012 122.600 122.820 -0.346 0.000 1.933 344 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 344 A C 2.213 179.529 177.584 -0.448 0.000 1.175 344 A CA 2.161 53.900 52.037 -0.497 0.000 0.628 344 A CB -1.116 17.344 19.000 -0.900 0.000 0.814 344 A HN 0.472 nan 8.150 nan 0.000 0.444 345 T N 0.121 114.479 114.554 -0.326 0.000 2.777 345 T HA -0.163 4.186 4.350 -0.001 0.000 0.266 345 T C 2.065 176.738 174.700 -0.045 0.000 1.040 345 T CA 1.685 63.732 62.100 -0.089 0.000 1.141 345 T CB -0.253 68.582 68.868 -0.054 0.000 0.868 345 T HN 0.639 nan 8.240 nan 0.000 0.444 346 Q N 0.318 119.976 119.800 -0.237 0.000 2.050 346 Q HA -0.008 4.331 4.340 -0.001 0.000 0.202 346 Q C 2.402 178.314 176.000 -0.147 0.000 0.980 346 Q CA 1.263 56.935 55.803 -0.217 0.000 0.840 346 Q CB -0.399 28.098 28.738 -0.402 0.000 0.898 346 Q HN 0.490 nan 8.270 nan 0.000 0.424 347 I N 1.128 121.615 120.570 -0.139 0.000 2.163 347 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 347 I C 2.624 178.675 176.117 -0.110 0.000 1.085 347 I CA 1.475 62.733 61.300 -0.070 0.000 1.347 347 I CB -0.395 37.639 38.000 0.057 0.000 1.044 347 I HN 0.242 nan 8.210 nan 0.000 0.408 348 S N -0.828 114.830 115.700 -0.070 0.000 2.423 348 S HA -0.182 4.287 4.470 -0.001 0.000 0.231 348 S C 2.094 176.580 174.600 -0.189 0.000 1.014 348 S CA 1.368 59.460 58.200 -0.181 0.000 0.965 348 S CB -0.477 62.728 63.200 0.008 0.000 0.785 348 S HN 0.422 nan 8.310 nan 0.000 0.495 349 S N 1.908 117.503 115.700 -0.174 0.000 2.368 349 S HA 0.068 4.537 4.470 -0.001 0.000 0.224 349 S C 2.151 176.475 174.600 -0.460 0.000 1.029 349 S CA 1.098 59.056 58.200 -0.404 0.000 0.988 349 S CB -0.899 62.180 63.200 -0.202 0.000 0.838 349 S HN 0.769 nan 8.310 nan 0.000 0.462 350 A N 2.002 124.541 122.820 -0.468 0.000 1.877 350 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 350 A C 2.241 179.495 177.584 -0.550 0.000 1.186 350 A CA 1.751 53.388 52.037 -0.668 0.000 0.620 350 A CB -0.615 18.139 19.000 -0.409 0.000 0.822 350 A HN 0.549 nan 8.150 nan 0.000 0.443 351 M N -0.553 118.705 119.600 -0.571 0.000 2.229 351 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 351 M C 1.944 177.883 176.300 -0.601 0.000 1.063 351 M CA 1.585 56.374 55.300 -0.851 0.000 1.114 351 M CB -1.375 30.155 32.600 -1.782 0.000 1.387 351 M HN 0.718 nan 8.290 nan 0.000 0.420 352 E N -0.460 119.523 120.200 -0.361 0.000 2.110 352 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 352 E C 2.057 178.582 176.600 -0.124 0.000 0.988 352 E CA 1.097 57.425 56.400 -0.121 0.000 0.804 352 E CB -0.178 29.454 29.700 -0.113 0.000 0.745 352 E HN 0.498 nan 8.360 nan 0.000 0.458 353 Y N 1.162 121.250 120.300 -0.352 0.000 2.145 353 Y HA -0.184 4.365 4.550 -0.002 0.000 0.286 353 Y C 1.974 177.718 175.900 -0.261 0.000 1.145 353 Y CA 1.719 59.633 58.100 -0.310 0.000 1.148 353 Y CB -0.208 37.949 38.460 -0.505 0.000 0.981 353 Y HN 0.014 nan 8.280 nan 0.000 0.507 354 L N 0.231 121.330 121.223 -0.206 0.000 2.042 354 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 354 L C 2.547 179.363 176.870 -0.091 0.000 1.076 354 L CA 1.998 56.726 54.840 -0.187 0.000 0.749 354 L CB -0.710 41.265 42.059 -0.140 0.000 0.893 354 L HN 0.357 nan 8.230 nan 0.000 0.432 355 E N 0.769 120.935 120.200 -0.057 0.000 2.058 355 E HA -0.301 4.048 4.350 -0.001 0.000 0.194 355 E C 2.271 178.857 176.600 -0.024 0.000 0.997 355 E CA 1.507 57.937 56.400 0.049 0.000 0.801 355 E CB 0.006 29.798 29.700 0.154 0.000 0.746 355 E HN 0.276 nan 8.360 nan 0.000 0.450 356 K N 0.247 120.584 120.400 -0.105 0.000 2.147 356 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 356 K C 1.566 178.063 176.600 -0.172 0.000 1.049 356 K CA 1.231 57.437 56.287 -0.135 0.000 0.936 356 K CB 0.105 32.495 32.500 -0.183 0.000 0.722 356 K HN -0.119 nan 8.250 nan 0.000 0.446 357 K N 1.082 121.334 120.400 -0.247 0.000 2.444 357 K HA 0.088 4.407 4.320 -0.001 0.000 0.193 357 K C -0.244 176.338 176.600 -0.030 0.000 1.024 357 K CA 0.131 56.303 56.287 -0.192 0.000 1.077 357 K CB 0.058 32.367 32.500 -0.318 0.000 0.833 357 K HN 0.236 nan 8.250 nan 0.000 0.517 358 N N 0.157 118.854 118.700 -0.004 0.000 2.740 358 N HA -0.265 4.474 4.740 -0.001 0.000 0.248 358 N C -0.973 174.580 175.510 0.072 0.000 1.062 358 N CA 0.688 53.758 53.050 0.034 0.000 0.704 358 N CB -1.640 36.852 38.487 0.009 0.000 0.968 358 N HN 0.187 nan 8.380 nan 0.000 0.547 359 F N 1.009 120.928 119.950 -0.052 0.000 2.375 359 F HA 0.491 5.017 4.527 -0.002 0.000 0.361 359 F C 0.499 176.312 175.800 0.021 0.000 1.117 359 F CA -0.881 57.099 58.000 -0.033 0.000 1.037 359 F CB 0.643 39.594 39.000 -0.082 0.000 1.192 359 F HN -0.046 nan 8.300 nan 0.000 0.452 360 I N 6.651 127.211 120.570 -0.016 0.000 2.396 360 I HA 0.035 4.205 4.170 -0.001 0.000 0.289 360 I C 1.302 177.550 176.117 0.219 0.000 1.056 360 I CA -0.143 61.233 61.300 0.126 0.000 1.365 360 I CB 0.852 38.887 38.000 0.060 0.000 1.407 360 I HN 0.728 nan 8.210 nan 0.000 0.509 361 H N 7.005 126.235 119.070 0.268 0.000 2.276 361 H HA -0.042 4.513 4.556 -0.001 0.000 0.301 361 H C 1.713 177.148 175.328 0.178 0.000 1.073 361 H CA 2.069 58.292 56.048 0.292 0.000 1.311 361 H CB 0.362 30.272 29.762 0.247 0.000 1.379 361 H HN 0.696 nan 8.280 nan 0.000 0.494 362 R N -1.273 119.491 120.500 0.439 0.000 3.415 362 R HA -0.131 4.208 4.340 -0.001 0.000 0.433 362 R C -0.419 176.081 176.300 0.332 0.000 0.524 362 R CA 1.467 57.737 56.100 0.283 0.000 1.484 362 R CB -1.219 29.071 30.300 -0.017 0.000 2.053 362 R HN 0.358 nan 8.270 nan 0.000 0.346 363 D N 0.521 121.218 120.400 0.496 0.000 2.720 363 D HA 0.127 4.766 4.640 -0.001 0.000 0.285 363 D C -0.602 175.736 176.300 0.063 0.000 1.359 363 D CA -0.308 53.877 54.000 0.308 0.000 0.818 363 D CB 0.393 41.387 40.800 0.322 0.000 1.108 363 D HN 0.007 nan 8.370 nan 0.000 0.474 364 L N 1.776 122.923 121.223 -0.126 0.000 2.499 364 L HA 0.393 4.732 4.340 -0.001 0.000 0.273 364 L C -0.128 176.750 176.870 0.013 0.000 1.195 364 L CA 0.419 55.102 54.840 -0.262 0.000 0.882 364 L CB 0.199 42.204 42.059 -0.090 0.000 1.133 364 L HN 0.182 nan 8.230 nan 0.000 0.483 365 A N 3.672 126.478 122.820 -0.023 0.000 2.522 365 A HA 0.612 4.931 4.320 -0.001 0.000 0.294 365 A C 0.414 178.018 177.584 0.034 0.000 1.001 365 A CA -0.172 51.870 52.037 0.008 0.000 0.642 365 A CB -0.292 18.389 19.000 -0.531 0.000 1.326 365 A HN 1.140 nan 8.150 nan 0.000 0.435 366 A N 0.537 123.438 122.820 0.136 0.000 1.940 366 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 366 A C 1.898 179.509 177.584 0.044 0.000 1.176 366 A CA 2.187 54.286 52.037 0.104 0.000 0.631 366 A CB -0.697 18.406 19.000 0.171 0.000 0.814 366 A HN 1.222 nan 8.150 nan 0.000 0.446 367 R N -1.001 119.493 120.500 -0.010 0.000 2.241 367 R HA -0.011 4.328 4.340 -0.001 0.000 0.224 367 R C 0.328 176.622 176.300 -0.010 0.000 1.101 367 R CA 1.449 57.534 56.100 -0.025 0.000 0.995 367 R CB -0.399 29.847 30.300 -0.090 0.000 0.870 367 R HN 0.310 nan 8.270 nan 0.000 0.463 368 N N 0.113 118.811 118.700 -0.004 0.000 2.321 368 N HA 0.144 4.883 4.740 -0.001 0.000 0.242 368 N C -1.222 174.321 175.510 0.055 0.000 1.141 368 N CA -0.143 52.934 53.050 0.045 0.000 0.864 368 N CB 0.755 39.303 38.487 0.103 0.000 1.100 368 N HN 0.136 nan 8.380 nan 0.000 0.510 369 C N 1.136 120.451 119.300 0.025 0.000 2.408 369 C HA 0.562 5.021 4.460 -0.001 0.000 0.321 369 C C -0.366 174.616 174.990 -0.012 0.000 1.245 369 C CA -0.814 58.209 59.018 0.008 0.000 1.523 369 C CB 0.777 28.514 27.740 -0.004 0.000 2.178 369 C HN 0.126 nan 8.230 nan 0.000 0.488 370 L N 3.514 124.716 121.223 -0.035 0.000 2.330 370 L HA 0.742 5.081 4.340 -0.001 0.000 0.271 370 L C -0.084 176.725 176.870 -0.102 0.000 1.013 370 L CA -0.349 54.453 54.840 -0.064 0.000 0.816 370 L CB 1.725 43.740 42.059 -0.074 0.000 1.287 370 L HN 0.421 nan 8.230 nan 0.000 0.435 371 V N 1.043 120.880 119.914 -0.128 0.000 2.581 371 V HA 0.919 5.038 4.120 -0.001 0.000 0.303 371 V C 0.447 176.475 176.094 -0.109 0.000 1.041 371 V CA -0.447 61.728 62.300 -0.209 0.000 0.907 371 V CB 1.314 32.858 31.823 -0.466 0.000 0.994 371 V HN 0.881 nan 8.190 nan 0.000 0.442 372 G N 1.851 110.567 108.800 -0.140 0.000 3.175 372 G HA2 0.586 4.545 3.960 -0.001 0.000 0.255 372 G HA3 0.586 4.545 3.960 -0.001 0.000 0.255 372 G C -0.719 174.075 174.900 -0.177 0.000 1.352 372 G CA -0.589 44.496 45.100 -0.025 0.000 1.037 372 G HN 0.659 nan 8.290 nan 0.000 0.556 373 E N 0.346 120.511 120.200 -0.059 0.000 2.437 373 E HA 0.079 4.428 4.350 -0.001 0.000 0.263 373 E C 0.333 176.793 176.600 -0.233 0.000 1.030 373 E CA 0.189 56.497 56.400 -0.155 0.000 0.934 373 E CB 0.128 29.832 29.700 0.008 0.000 0.943 373 E HN 0.402 nan 8.360 nan 0.000 0.444 374 N N 4.243 122.737 118.700 -0.344 0.000 2.714 374 N HA -0.252 4.487 4.740 -0.001 0.000 0.252 374 N C -0.792 174.551 175.510 -0.278 0.000 1.014 374 N CA 1.260 54.083 53.050 -0.378 0.000 0.735 374 N CB -1.349 37.044 38.487 -0.157 0.000 0.924 374 N HN 0.662 nan 8.380 nan 0.000 0.540 375 H N -4.237 114.771 119.070 -0.102 0.000 2.958 375 H HA -0.209 4.346 4.556 -0.001 0.000 0.274 375 H C 0.636 175.921 175.328 -0.072 0.000 1.184 375 H CA 1.007 57.020 56.048 -0.057 0.000 1.143 375 H CB -1.658 28.199 29.762 0.159 0.000 1.297 375 H HN 0.500 nan 8.280 nan 0.000 0.356 376 L N 0.719 121.914 121.223 -0.047 0.000 2.453 376 L HA 0.404 4.743 4.340 -0.001 0.000 0.272 376 L C 0.000 176.769 176.870 -0.169 0.000 1.182 376 L CA -0.015 54.772 54.840 -0.090 0.000 0.858 376 L CB 0.959 42.980 42.059 -0.064 0.000 1.120 376 L HN 0.037 nan 8.230 nan 0.000 0.474 377 V N 5.352 125.141 119.914 -0.209 0.000 2.638 377 V HA 0.553 4.672 4.120 -0.001 0.000 0.306 377 V C -0.358 175.651 176.094 -0.142 0.000 1.052 377 V CA -0.868 61.321 62.300 -0.186 0.000 0.885 377 V CB 1.872 33.565 31.823 -0.217 0.000 0.999 377 V HN 0.790 nan 8.190 nan 0.000 0.424 378 K N 2.862 123.205 120.400 -0.095 0.000 2.371 378 K HA 0.728 5.047 4.320 -0.001 0.000 0.251 378 K C -1.273 175.315 176.600 -0.020 0.000 0.934 378 K CA -0.841 55.410 56.287 -0.059 0.000 0.798 378 K CB 2.876 35.354 32.500 -0.037 0.000 1.204 378 K HN 0.396 nan 8.250 nan 0.000 0.427 379 V N 2.048 121.964 119.914 0.003 0.000 2.546 379 V HA 0.480 4.600 4.120 -0.001 0.000 0.284 379 V C 0.038 176.262 176.094 0.217 0.000 1.050 379 V CA -0.223 62.132 62.300 0.091 0.000 0.981 379 V CB 1.163 33.027 31.823 0.068 0.000 0.990 379 V HN 0.952 nan 8.190 nan 0.000 0.474 380 A N 2.734 125.701 122.820 0.244 0.000 2.437 380 A HA 0.707 5.026 4.320 -0.001 0.000 0.292 380 A C 0.048 177.675 177.584 0.071 0.000 1.173 380 A CA -0.461 51.667 52.037 0.151 0.000 0.785 380 A CB 0.907 19.923 19.000 0.027 0.000 1.351 380 A HN 0.827 nan 8.150 nan 0.000 0.431 381 D N -0.618 119.601 120.400 -0.301 0.000 2.751 381 D HA -0.167 4.473 4.640 -0.001 0.000 0.233 381 D C -0.330 175.618 176.300 -0.586 0.000 1.149 381 D CA 1.535 55.287 54.000 -0.413 0.000 0.682 381 D CB -1.668 39.044 40.800 -0.148 0.000 1.068 381 D HN 0.540 nan 8.370 nan 0.000 0.429 382 F N -1.226 118.400 119.950 -0.539 0.000 2.504 382 F HA 0.449 4.976 4.527 -0.001 0.000 0.369 382 F C 1.694 177.392 175.800 -0.171 0.000 1.082 382 F CA -0.296 57.207 58.000 -0.828 0.000 1.216 382 F CB 0.552 39.253 39.000 -0.498 0.000 1.108 382 F HN 0.022 nan 8.300 nan 0.000 0.554 383 G N 2.713 111.508 108.800 -0.008 0.000 2.166 383 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.260 383 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.260 383 G C 0.685 175.460 174.900 -0.208 0.000 0.986 383 G CA 0.426 45.502 45.100 -0.040 0.000 0.683 383 G HN 0.830 nan 8.290 nan 0.000 0.527 384 L N 1.935 122.945 121.223 -0.356 0.000 2.079 384 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 384 L C 2.960 179.484 176.870 -0.577 0.000 1.081 384 L CA 3.200 57.730 54.840 -0.517 0.000 0.752 384 L CB -0.800 40.822 42.059 -0.727 0.000 0.896 384 L HN 0.827 nan 8.230 nan 0.000 0.433 385 S N -1.226 114.158 115.700 -0.528 0.000 2.440 385 S HA -0.271 4.198 4.470 -0.001 0.000 0.240 385 S C 2.109 176.626 174.600 -0.137 0.000 1.014 385 S CA 1.266 59.326 58.200 -0.234 0.000 0.980 385 S CB -0.641 62.516 63.200 -0.070 0.000 0.775 385 S HN 0.486 nan 8.310 nan 0.000 0.499 386 R N 0.433 120.828 120.500 -0.175 0.000 2.276 386 R HA 0.343 4.682 4.340 -0.001 0.000 0.203 386 R C 1.345 177.602 176.300 -0.072 0.000 1.017 386 R CA 0.452 56.475 56.100 -0.129 0.000 1.010 386 R CB -0.274 29.921 30.300 -0.176 0.000 0.900 386 R HN 0.458 nan 8.270 nan 0.000 0.469 387 L N 0.084 121.271 121.223 -0.059 0.000 2.629 387 L HA 0.268 4.607 4.340 -0.001 0.000 0.230 387 L C -0.080 176.940 176.870 0.249 0.000 1.151 387 L CA 0.077 54.975 54.840 0.097 0.000 0.924 387 L CB 0.100 42.205 42.059 0.075 0.000 1.137 387 L HN 0.076 nan 8.230 nan 0.000 0.457 388 M N -0.506 119.170 119.600 0.127 0.000 2.433 388 M HA 0.287 4.766 4.480 -0.001 0.000 0.290 388 M C 0.202 176.536 176.300 0.058 0.000 1.173 388 M CA -0.069 55.302 55.300 0.119 0.000 0.905 388 M CB 2.056 34.744 32.600 0.147 0.000 1.692 388 M HN -0.059 nan 8.290 nan 0.000 0.462 389 T N -3.401 111.175 114.554 0.036 0.000 3.087 389 T HA 0.202 4.551 4.350 -0.001 0.000 0.283 389 T C 1.300 175.985 174.700 -0.026 0.000 0.956 389 T CA 0.411 62.505 62.100 -0.010 0.000 0.894 389 T CB 0.149 69.027 68.868 0.016 0.000 1.160 389 T HN 0.835 nan 8.240 nan 0.000 0.532 390 G N 1.744 110.537 108.800 -0.011 0.000 2.469 390 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.219 390 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.219 390 G C 0.887 175.773 174.900 -0.024 0.000 1.150 390 G CA 1.064 46.156 45.100 -0.014 0.000 0.763 390 G HN 0.566 nan 8.290 nan 0.000 0.561 391 D N -1.160 119.208 120.400 -0.054 0.000 2.615 391 D HA 0.268 4.907 4.640 -0.001 0.000 0.236 391 D C 1.989 178.211 176.300 -0.129 0.000 1.233 391 D CA -0.022 53.937 54.000 -0.068 0.000 0.829 391 D CB 0.146 40.902 40.800 -0.073 0.000 1.024 391 D HN 0.051 nan 8.370 nan 0.000 0.490 392 T N -0.457 113.957 114.554 -0.234 0.000 2.746 392 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 392 T C 0.200 174.570 174.700 -0.552 0.000 1.039 392 T CA 1.227 63.034 62.100 -0.488 0.000 1.142 392 T CB -0.060 68.310 68.868 -0.830 0.000 0.866 392 T HN 0.213 nan 8.240 nan 0.000 0.444 393 Y N 0.234 120.542 120.300 0.013 0.000 2.409 393 Y HA 0.587 5.136 4.550 -0.001 0.000 0.339 393 Y C 0.360 176.278 175.900 0.030 0.000 1.033 393 Y CA -1.040 57.073 58.100 0.022 0.000 1.094 393 Y CB 1.918 40.389 38.460 0.019 0.000 1.210 393 Y HN -0.186 nan 8.280 nan 0.000 0.456 394 T N 0.249 114.927 114.554 0.207 0.000 2.916 394 T HA 0.589 4.939 4.350 -0.001 0.000 0.305 394 T C 0.229 175.037 174.700 0.179 0.000 1.119 394 T CA -0.121 62.087 62.100 0.180 0.000 1.008 394 T CB 1.351 70.364 68.868 0.242 0.000 1.129 394 T HN 0.768 nan 8.240 nan 0.000 0.480 395 A N 2.659 125.572 122.820 0.155 0.000 2.123 395 A HA 0.200 4.519 4.320 -0.001 0.000 0.214 395 A C 0.986 178.662 177.584 0.153 0.000 1.152 395 A CA 0.649 52.758 52.037 0.120 0.000 0.728 395 A CB -0.614 18.432 19.000 0.078 0.000 0.814 395 A HN 0.925 nan 8.150 nan 0.000 0.464 396 H N -0.335 118.747 119.070 0.021 0.000 2.488 396 H HA 0.697 5.252 4.556 -0.001 0.000 0.347 396 H C -0.041 175.300 175.328 0.022 0.000 1.174 396 H CA -0.650 55.408 56.048 0.017 0.000 1.307 396 H CB 0.733 30.501 29.762 0.010 0.000 1.517 396 H HN 0.097 nan 8.280 nan 0.000 0.554 397 A N 1.389 124.010 122.820 -0.332 0.000 2.386 397 A HA 0.544 4.863 4.320 -0.001 0.000 0.248 397 A C 1.109 178.329 177.584 -0.608 0.000 1.082 397 A CA 0.564 52.395 52.037 -0.343 0.000 0.789 397 A CB -0.748 18.159 19.000 -0.156 0.000 1.025 397 A HN 1.611 nan 8.150 nan 0.000 0.490 398 G N -0.709 107.905 108.800 -0.309 0.000 2.693 398 G HA2 0.497 4.456 3.960 -0.001 0.000 0.226 398 G HA3 0.497 4.456 3.960 -0.001 0.000 0.226 398 G C -0.049 174.776 174.900 -0.125 0.000 1.354 398 G CA 0.021 45.019 45.100 -0.170 0.000 0.873 398 G HN 2.703 nan 8.290 nan 0.000 0.562 399 A N -1.092 121.776 122.820 0.081 0.000 2.581 399 A HA 0.867 5.186 4.320 -0.001 0.000 0.290 399 A C -0.592 176.921 177.584 -0.119 0.000 1.119 399 A CA 0.406 52.416 52.037 -0.044 0.000 0.670 399 A CB 1.621 20.449 19.000 -0.287 0.000 1.280 399 A HN 1.494 nan 8.150 nan 0.000 0.425 400 K N 0.033 120.240 120.400 -0.323 0.000 2.183 400 K HA 0.748 5.067 4.320 -0.001 0.000 0.274 400 K C -1.711 174.636 176.600 -0.423 0.000 1.009 400 K CA 0.126 56.299 56.287 -0.190 0.000 0.888 400 K CB 0.213 32.642 32.500 -0.119 0.000 1.078 400 K HN 0.430 nan 8.250 nan 0.000 0.459 401 F N 3.340 123.335 119.950 0.075 0.000 2.645 401 F HA 0.380 4.906 4.527 -0.001 0.000 0.310 401 F C -2.018 173.855 175.800 0.121 0.000 1.102 401 F CA -1.924 56.145 58.000 0.115 0.000 0.952 401 F CB 1.721 40.799 39.000 0.130 0.000 1.326 401 F HN 0.434 nan 8.300 nan 0.000 0.456 402 P HA 0.194 nan 4.420 nan 0.000 0.232 402 P C 1.019 178.583 177.300 0.440 0.000 1.814 402 P CA -0.028 63.273 63.100 0.337 0.000 1.085 402 P CB -0.010 31.831 31.700 0.236 0.000 1.901 403 I N 1.858 122.619 120.570 0.319 0.000 2.130 403 I HA -0.331 3.838 4.170 -0.001 0.000 0.241 403 I C 1.900 178.090 176.117 0.121 0.000 1.023 403 I CA 1.980 63.380 61.300 0.166 0.000 1.293 403 I CB -1.264 36.779 38.000 0.072 0.000 1.001 403 I HN 0.308 nan 8.210 nan 0.000 0.407 404 K N -1.128 119.361 120.400 0.147 0.000 2.519 404 K HA -0.161 4.158 4.320 -0.001 0.000 0.196 404 K C 1.679 178.260 176.600 -0.032 0.000 1.041 404 K CA 0.842 57.083 56.287 -0.077 0.000 0.954 404 K CB -0.049 32.309 32.500 -0.237 0.000 0.774 404 K HN 0.520 nan 8.250 nan 0.000 0.480 405 W N 0.999 122.434 121.300 0.225 0.000 3.008 405 W HA 0.116 4.776 4.660 -0.001 0.000 0.355 405 W C -0.143 176.566 176.519 0.318 0.000 1.095 405 W CA -0.180 57.356 57.345 0.319 0.000 1.738 405 W CB 0.622 30.247 29.460 0.275 0.000 1.091 405 W HN -0.207 nan 8.180 nan 0.000 0.574 406 T N 1.591 116.329 114.554 0.307 0.000 2.767 406 T HA 0.499 4.849 4.350 -0.001 0.000 0.288 406 T C 0.450 174.855 174.700 -0.492 0.000 0.963 406 T CA -0.294 61.817 62.100 0.018 0.000 1.019 406 T CB 1.965 70.809 68.868 -0.040 0.000 0.923 406 T HN -0.008 nan 8.240 nan 0.000 0.468 407 A N 5.329 127.721 122.820 -0.713 0.000 2.520 407 A HA 0.314 4.633 4.320 -0.001 0.000 0.235 407 A C -1.127 175.835 177.584 -1.037 0.000 1.065 407 A CA -1.049 50.190 52.037 -1.329 0.000 0.764 407 A CB -0.183 18.400 19.000 -0.695 0.000 1.002 407 A HN 0.529 nan 8.150 nan 0.000 0.502 408 P HA -0.222 nan 4.420 nan 0.000 0.215 408 P C 1.418 178.332 177.300 -0.643 0.000 1.157 408 P CA 1.705 64.318 63.100 -0.811 0.000 0.874 408 P CB 0.084 30.997 31.700 -1.312 0.000 0.790 409 E N -0.437 119.353 120.200 -0.684 0.000 2.204 409 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 409 E C 1.598 177.944 176.600 -0.424 0.000 0.989 409 E CA 1.424 57.558 56.400 -0.444 0.000 0.824 409 E CB -1.104 28.459 29.700 -0.228 0.000 0.756 409 E HN 0.159 nan 8.360 nan 0.000 0.477 410 S N 1.050 116.405 115.700 -0.575 0.000 2.387 410 S HA 0.063 4.532 4.470 -0.001 0.000 0.226 410 S C 2.120 176.283 174.600 -0.728 0.000 1.026 410 S CA 0.650 58.401 58.200 -0.749 0.000 0.972 410 S CB -0.175 62.365 63.200 -1.099 0.000 0.814 410 S HN 0.199 nan 8.310 nan 0.000 0.477 411 L N 1.009 121.741 121.223 -0.818 0.000 2.056 411 L HA -0.061 4.279 4.340 -0.001 0.000 0.207 411 L C 2.696 179.105 176.870 -0.769 0.000 1.078 411 L CA 1.269 55.479 54.840 -1.051 0.000 0.749 411 L CB -0.551 41.045 42.059 -0.771 0.000 0.901 411 L HN 0.326 nan 8.230 nan 0.000 0.433 412 A N -1.377 121.001 122.820 -0.737 0.000 2.067 412 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 412 A C 1.407 178.578 177.584 -0.688 0.000 1.156 412 A CA 1.013 52.549 52.037 -0.834 0.000 0.683 412 A CB -0.297 18.052 19.000 -1.084 0.000 0.808 412 A HN 0.548 nan 8.150 nan 0.000 0.455 413 Y N -2.668 117.535 120.300 -0.163 0.000 2.672 413 Y HA 0.236 4.786 4.550 -0.002 0.000 0.252 413 Y C 0.841 176.743 175.900 0.003 0.000 1.132 413 Y CA -0.383 57.674 58.100 -0.071 0.000 1.228 413 Y CB 0.517 38.930 38.460 -0.078 0.000 1.310 413 Y HN 0.254 nan 8.280 nan 0.000 0.549 414 N N 2.106 120.899 118.700 0.155 0.000 2.693 414 N HA -0.244 4.496 4.740 -0.001 0.000 0.249 414 N C -0.172 175.511 175.510 0.287 0.000 1.119 414 N CA 0.929 54.185 53.050 0.342 0.000 0.717 414 N CB -0.621 38.065 38.487 0.332 0.000 1.071 414 N HN 0.528 nan 8.380 nan 0.000 0.555 415 K N 0.787 121.225 120.400 0.063 0.000 2.292 415 K HA 0.288 4.607 4.320 -0.001 0.000 0.270 415 K C -0.824 175.716 176.600 -0.099 0.000 1.062 415 K CA -0.337 55.993 56.287 0.072 0.000 0.916 415 K CB 0.158 32.704 32.500 0.076 0.000 1.166 415 K HN -0.072 nan 8.250 nan 0.000 0.458 416 F N 1.740 121.738 119.950 0.079 0.000 2.492 416 F HA 0.444 4.970 4.527 -0.001 0.000 0.327 416 F C 0.527 176.369 175.800 0.070 0.000 1.079 416 F CA -0.223 57.828 58.000 0.084 0.000 0.967 416 F CB 2.097 41.160 39.000 0.106 0.000 1.169 416 F HN 0.684 nan 8.300 nan 0.000 0.472 417 S N 1.342 117.196 115.700 0.256 0.000 2.727 417 S HA 0.458 4.927 4.470 -0.001 0.000 0.278 417 S C 0.224 174.950 174.600 0.210 0.000 1.186 417 S CA -0.862 57.446 58.200 0.180 0.000 0.836 417 S CB 0.768 64.032 63.200 0.107 0.000 1.186 417 S HN 0.326 nan 8.310 nan 0.000 0.499 418 I N 1.177 121.856 120.570 0.182 0.000 2.286 418 I HA -0.091 4.078 4.170 -0.001 0.000 0.248 418 I C 2.235 178.477 176.117 0.209 0.000 1.115 418 I CA 1.415 62.859 61.300 0.239 0.000 1.392 418 I CB -1.304 36.814 38.000 0.197 0.000 1.065 418 I HN 0.635 nan 8.210 nan 0.000 0.418 419 K N 1.026 121.498 120.400 0.120 0.000 2.147 419 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 419 K C 2.189 178.880 176.600 0.151 0.000 1.049 419 K CA 1.515 57.848 56.287 0.077 0.000 0.936 419 K CB -0.529 31.999 32.500 0.046 0.000 0.722 419 K HN 0.483 nan 8.250 nan 0.000 0.446 420 S N 0.814 116.618 115.700 0.173 0.000 2.453 420 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 420 S C 1.426 176.244 174.600 0.363 0.000 1.005 420 S CA 0.804 59.127 58.200 0.204 0.000 0.949 420 S CB -0.027 63.220 63.200 0.078 0.000 0.774 420 S HN 0.112 nan 8.310 nan 0.000 0.510 421 D N 1.690 122.325 120.400 0.393 0.000 2.144 421 D HA 0.012 4.651 4.640 -0.001 0.000 0.200 421 D C 2.050 178.709 176.300 0.598 0.000 0.978 421 D CA 0.713 55.021 54.000 0.513 0.000 0.833 421 D CB -0.360 40.785 40.800 0.574 0.000 0.961 421 D HN 0.308 nan 8.370 nan 0.000 0.470 422 V N 0.907 121.013 119.914 0.320 0.000 2.343 422 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 422 V C 2.177 178.455 176.094 0.307 0.000 1.051 422 V CA 1.202 63.515 62.300 0.022 0.000 1.036 422 V CB -0.423 31.207 31.823 -0.323 0.000 0.654 422 V HN 0.397 nan 8.190 nan 0.000 0.451 423 W N 1.248 122.672 121.300 0.207 0.000 2.355 423 W HA -0.231 4.428 4.660 -0.001 0.000 0.309 423 W C 2.445 179.218 176.519 0.423 0.000 1.206 423 W CA 2.320 59.853 57.345 0.312 0.000 1.284 423 W CB -0.499 29.098 29.460 0.229 0.000 1.145 423 W HN 0.296 nan 8.180 nan 0.000 0.502 424 A N 0.156 123.411 122.820 0.724 0.000 1.933 424 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 424 A C 1.909 179.813 177.584 0.532 0.000 1.175 424 A CA 1.602 54.038 52.037 0.664 0.000 0.628 424 A CB -1.572 17.779 19.000 0.586 0.000 0.814 424 A HN 0.370 nan 8.150 nan 0.000 0.444 425 F N 1.241 121.409 119.950 0.363 0.000 2.171 425 F HA -0.034 4.492 4.527 -0.002 0.000 0.300 425 F C 2.251 178.146 175.800 0.159 0.000 1.090 425 F CA 1.362 59.531 58.000 0.282 0.000 1.293 425 F CB -0.633 38.611 39.000 0.406 0.000 1.013 425 F HN 0.200 nan 8.300 nan 0.000 0.486 426 G N -0.110 108.736 108.800 0.076 0.000 2.418 426 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 426 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 426 G C 1.714 176.638 174.900 0.040 0.000 1.158 426 G CA 1.220 46.127 45.100 -0.323 0.000 0.771 426 G HN 0.340 nan 8.290 nan 0.000 0.545 427 V N 0.794 120.942 119.914 0.390 0.000 2.358 427 V HA -0.110 4.009 4.120 -0.001 0.000 0.246 427 V C 2.647 178.902 176.094 0.268 0.000 1.047 427 V CA 1.484 63.988 62.300 0.339 0.000 1.035 427 V CB -0.496 31.374 31.823 0.078 0.000 0.658 427 V HN 0.354 nan 8.190 nan 0.000 0.452 428 L N 0.011 121.363 121.223 0.214 0.000 2.012 428 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 428 L C 2.225 179.064 176.870 -0.052 0.000 1.073 428 L CA 1.896 56.810 54.840 0.124 0.000 0.748 428 L CB -0.708 41.357 42.059 0.011 0.000 0.891 428 L HN 0.205 nan 8.230 nan 0.000 0.431 429 L N -2.002 119.063 121.223 -0.263 0.000 2.081 429 L HA -0.280 4.059 4.340 -0.001 0.000 0.212 429 L C 2.430 179.274 176.870 -0.043 0.000 1.080 429 L CA 1.921 56.607 54.840 -0.257 0.000 0.754 429 L CB -0.722 41.152 42.059 -0.310 0.000 0.893 429 L HN 0.531 nan 8.230 nan 0.000 0.433 430 W N 1.169 122.425 121.300 -0.074 0.000 2.381 430 W HA -0.174 4.485 4.660 -0.002 0.000 0.301 430 W C 2.447 178.956 176.519 -0.016 0.000 1.205 430 W CA 1.487 58.833 57.345 0.001 0.000 1.285 430 W CB 0.050 29.564 29.460 0.090 0.000 1.133 430 W HN 0.087 nan 8.180 nan 0.000 0.521 431 E N 0.019 120.392 120.200 0.288 0.000 2.110 431 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 431 E C 2.076 178.639 176.600 -0.061 0.000 0.988 431 E CA 1.737 58.249 56.400 0.186 0.000 0.804 431 E CB -0.417 29.467 29.700 0.306 0.000 0.745 431 E HN 0.382 nan 8.360 nan 0.000 0.458 432 I N 1.001 121.504 120.570 -0.112 0.000 2.202 432 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 432 I C 2.529 178.414 176.117 -0.386 0.000 1.091 432 I CA 0.859 62.023 61.300 -0.226 0.000 1.368 432 I CB -0.280 37.593 38.000 -0.211 0.000 1.058 432 I HN 0.050 nan 8.210 nan 0.000 0.410 433 A N 0.452 123.069 122.820 -0.338 0.000 2.070 433 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 433 A C 2.165 179.495 177.584 -0.424 0.000 1.159 433 A CA 2.147 53.965 52.037 -0.365 0.000 0.656 433 A CB -0.963 17.869 19.000 -0.279 0.000 0.800 433 A HN 0.546 nan 8.150 nan 0.000 0.453 434 T N -6.833 107.421 114.554 -0.499 0.000 3.105 434 T HA 0.259 4.609 4.350 -0.001 0.000 0.253 434 T C 0.231 174.876 174.700 -0.091 0.000 1.047 434 T CA 0.098 61.954 62.100 -0.406 0.000 0.944 434 T CB -0.629 67.747 68.868 -0.820 0.000 1.016 434 T HN 0.500 nan 8.240 nan 0.000 0.544 435 Y N 1.150 121.354 120.300 -0.159 0.000 3.389 435 Y HA -0.107 4.442 4.550 -0.001 0.000 0.213 435 Y C 1.435 177.309 175.900 -0.042 0.000 1.272 435 Y CA 0.877 58.925 58.100 -0.086 0.000 1.444 435 Y CB -1.972 36.436 38.460 -0.086 0.000 1.445 435 Y HN 0.719 nan 8.280 nan 0.000 0.583 436 G N -1.217 107.614 108.800 0.051 0.000 2.131 436 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.223 436 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.223 436 G C 0.306 175.300 174.900 0.156 0.000 0.990 436 G CA -0.030 45.141 45.100 0.118 0.000 0.671 436 G HN 0.400 nan 8.290 nan 0.000 0.521 437 M N 1.027 120.699 119.600 0.121 0.000 2.226 437 M HA 0.370 4.849 4.480 -0.001 0.000 0.324 437 M C 0.898 177.452 176.300 0.423 0.000 1.112 437 M CA 0.237 55.669 55.300 0.220 0.000 1.176 437 M CB 0.641 33.334 32.600 0.155 0.000 1.430 437 M HN 0.151 nan 8.290 nan 0.000 0.462 438 S N 2.128 118.051 115.700 0.372 0.000 2.545 438 S HA 0.333 4.802 4.470 -0.001 0.000 0.275 438 S C -2.248 172.486 174.600 0.223 0.000 1.299 438 S CA -1.167 57.227 58.200 0.323 0.000 1.048 438 S CB 0.369 63.712 63.200 0.239 0.000 0.938 438 S HN 0.360 nan 8.310 nan 0.000 0.496 439 P HA 0.082 nan 4.420 nan 0.000 0.269 439 P C -0.766 176.310 177.300 -0.372 0.000 1.217 439 P CA -0.134 62.566 63.100 -0.666 0.000 0.783 439 P CB -0.092 31.174 31.700 -0.723 0.000 0.898 440 Y N -1.210 118.705 120.300 -0.641 0.000 2.980 440 Y HA -0.178 4.371 4.550 -0.001 0.000 0.199 440 Y C -1.492 174.318 175.900 -0.151 0.000 1.319 440 Y CA -0.408 57.502 58.100 -0.317 0.000 0.877 440 Y CB -2.324 35.986 38.460 -0.250 0.000 1.259 440 Y HN 0.364 nan 8.280 nan 0.000 0.437 441 P HA 0.146 nan 4.420 nan 0.000 0.263 441 P C 1.202 178.543 177.300 0.070 0.000 1.195 441 P CA 1.660 64.810 63.100 0.083 0.000 0.762 441 P CB 1.324 33.113 31.700 0.148 0.000 0.799 442 G N 3.115 111.950 108.800 0.058 0.000 2.199 442 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.254 442 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.254 442 G C 0.096 175.003 174.900 0.012 0.000 0.982 442 G CA -0.182 44.940 45.100 0.036 0.000 0.632 442 G HN 0.530 nan 8.290 nan 0.000 0.529 443 I N 1.752 122.330 120.570 0.012 0.000 2.331 443 I HA 0.270 4.439 4.170 -0.001 0.000 0.292 443 I C 0.145 176.241 176.117 -0.035 0.000 0.998 443 I CA -0.795 60.486 61.300 -0.031 0.000 1.267 443 I CB 1.300 39.272 38.000 -0.046 0.000 1.386 443 I HN 0.077 nan 8.210 nan 0.000 0.476 444 D N 5.126 125.499 120.400 -0.046 0.000 2.414 444 D HA 0.032 4.671 4.640 -0.001 0.000 0.242 444 D C 0.984 177.249 176.300 -0.059 0.000 1.129 444 D CA -0.309 53.671 54.000 -0.034 0.000 0.885 444 D CB 1.421 42.205 40.800 -0.028 0.000 1.198 444 D HN 0.306 nan 8.370 nan 0.000 0.437 445 L N 3.441 124.643 121.223 -0.035 0.000 2.089 445 L HA -0.275 4.064 4.340 -0.001 0.000 0.213 445 L C 2.706 179.543 176.870 -0.056 0.000 1.079 445 L CA 1.861 56.673 54.840 -0.045 0.000 0.758 445 L CB -1.278 40.789 42.059 0.013 0.000 0.891 445 L HN 0.551 nan 8.230 nan 0.000 0.433 446 S N -1.435 114.245 115.700 -0.034 0.000 2.442 446 S HA -0.242 4.227 4.470 -0.001 0.000 0.236 446 S C 1.930 176.505 174.600 -0.043 0.000 1.007 446 S CA 1.198 59.381 58.200 -0.029 0.000 0.965 446 S CB -0.316 62.874 63.200 -0.017 0.000 0.773 446 S HN 0.476 nan 8.310 nan 0.000 0.504 447 Q N 0.445 120.202 119.800 -0.071 0.000 2.282 447 Q HA 0.354 4.693 4.340 -0.001 0.000 0.206 447 Q C 1.611 177.534 176.000 -0.129 0.000 0.878 447 Q CA 0.193 55.944 55.803 -0.086 0.000 0.944 447 Q CB -0.213 28.465 28.738 -0.101 0.000 1.100 447 Q HN 0.406 nan 8.270 nan 0.000 0.509 448 V N 0.371 120.181 119.914 -0.174 0.000 2.255 448 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 448 V C 1.786 177.779 176.094 -0.168 0.000 1.051 448 V CA 2.184 64.314 62.300 -0.284 0.000 1.018 448 V CB -0.788 30.781 31.823 -0.424 0.000 0.641 448 V HN 0.485 nan 8.190 nan 0.000 0.445 449 Y N 0.932 121.116 120.300 -0.193 0.000 2.081 449 Y HA -0.268 4.281 4.550 -0.001 0.000 0.280 449 Y C 2.729 178.595 175.900 -0.056 0.000 1.163 449 Y CA 2.241 60.260 58.100 -0.136 0.000 1.135 449 Y CB -0.238 38.129 38.460 -0.155 0.000 0.970 449 Y HN 0.182 nan 8.280 nan 0.000 0.498 450 E N 0.476 120.690 120.200 0.024 0.000 2.070 450 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 450 E C 2.345 178.873 176.600 -0.119 0.000 1.004 450 E CA 1.675 58.049 56.400 -0.044 0.000 0.805 450 E CB -0.632 29.064 29.700 -0.006 0.000 0.744 450 E HN 0.583 nan 8.360 nan 0.000 0.451 451 L N 0.166 121.322 121.223 -0.112 0.000 2.046 451 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 451 L C 2.630 179.512 176.870 0.020 0.000 1.077 451 L CA 0.875 55.669 54.840 -0.076 0.000 0.747 451 L CB -0.419 41.536 42.059 -0.173 0.000 0.896 451 L HN 0.139 nan 8.230 nan 0.000 0.432 452 L N -0.639 120.574 121.223 -0.016 0.000 2.046 452 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 452 L C 2.649 179.513 176.870 -0.010 0.000 1.077 452 L CA 1.290 56.177 54.840 0.080 0.000 0.747 452 L CB -0.597 41.508 42.059 0.077 0.000 0.896 452 L HN 0.346 nan 8.230 nan 0.000 0.432 453 E N 0.623 120.665 120.200 -0.263 0.000 2.204 453 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 453 E C 1.059 177.381 176.600 -0.462 0.000 0.990 453 E CA 0.850 56.873 56.400 -0.628 0.000 0.821 453 E CB 0.296 29.657 29.700 -0.566 0.000 0.750 453 E HN 0.273 nan 8.360 nan 0.000 0.477 454 K N 1.070 121.332 120.400 -0.229 0.000 2.520 454 K HA 0.025 4.345 4.320 -0.001 0.000 0.205 454 K C -0.300 176.257 176.600 -0.073 0.000 1.035 454 K CA 0.105 56.305 56.287 -0.145 0.000 1.188 454 K CB 0.269 32.720 32.500 -0.082 0.000 0.894 454 K HN 0.082 nan 8.250 nan 0.000 0.497 455 D N -0.416 119.940 120.400 -0.073 0.000 3.090 455 D HA -0.242 4.397 4.640 -0.001 0.000 0.215 455 D C -0.246 176.098 176.300 0.073 0.000 1.140 455 D CA 0.771 54.774 54.000 0.006 0.000 0.937 455 D CB -1.932 38.854 40.800 -0.022 0.000 1.108 455 D HN 0.453 nan 8.370 nan 0.000 0.420 456 Y N 1.413 121.710 120.300 -0.005 0.000 2.411 456 Y HA 0.384 4.933 4.550 -0.001 0.000 0.333 456 Y C 0.471 176.392 175.900 0.035 0.000 1.186 456 Y CA 0.218 58.327 58.100 0.015 0.000 1.381 456 Y CB 0.577 39.038 38.460 0.002 0.000 1.273 456 Y HN -0.177 nan 8.280 nan 0.000 0.546 457 R N 5.828 125.861 120.500 -0.778 0.000 2.698 457 R HA 0.318 4.657 4.340 -0.001 0.000 0.275 457 R C -0.982 174.817 176.300 -0.834 0.000 1.001 457 R CA -1.115 54.635 56.100 -0.583 0.000 0.896 457 R CB 1.820 32.023 30.300 -0.161 0.000 1.218 457 R HN 0.878 nan 8.270 nan 0.000 0.462 458 M N 2.386 121.575 119.600 -0.684 0.000 2.250 458 M HA 0.010 4.489 4.480 -0.001 0.000 0.337 458 M C 1.078 177.382 176.300 0.007 0.000 1.161 458 M CA 0.796 55.826 55.300 -0.451 0.000 1.088 458 M CB 0.216 32.373 32.600 -0.739 0.000 1.639 458 M HN 0.422 nan 8.290 nan 0.000 0.447 459 E N 3.102 123.326 120.200 0.041 0.000 2.371 459 E HA 0.209 4.558 4.350 -0.001 0.000 0.257 459 E C -0.285 176.329 176.600 0.023 0.000 1.134 459 E CA -0.912 55.526 56.400 0.063 0.000 0.919 459 E CB 0.678 30.374 29.700 -0.007 0.000 1.025 459 E HN 0.583 nan 8.360 nan 0.000 0.438 460 R N 1.980 122.125 120.500 -0.592 0.000 2.480 460 R HA 0.072 4.411 4.340 -0.001 0.000 0.303 460 R C -1.877 174.283 176.300 -0.234 0.000 0.985 460 R CA -1.068 54.545 56.100 -0.812 0.000 1.051 460 R CB 0.147 29.743 30.300 -1.174 0.000 0.935 460 R HN 0.451 nan 8.270 nan 0.000 0.410 461 P HA 0.013 nan 4.420 nan 0.000 0.274 461 P C -0.938 176.286 177.300 -0.127 0.000 1.231 461 P CA -0.261 62.761 63.100 -0.129 0.000 0.790 461 P CB 0.673 32.173 31.700 -0.334 0.000 0.951 462 E N 0.431 120.574 120.200 -0.095 0.000 2.465 462 E HA 0.163 4.512 4.350 -0.001 0.000 0.260 462 E C 1.138 177.704 176.600 -0.058 0.000 0.980 462 E CA 0.913 57.273 56.400 -0.067 0.000 0.927 462 E CB -0.585 29.088 29.700 -0.044 0.000 0.934 462 E HN 0.780 nan 8.360 nan 0.000 0.459 463 G N 3.236 112.010 108.800 -0.045 0.000 2.234 463 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 463 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 463 G C 0.366 175.249 174.900 -0.028 0.000 0.987 463 G CA 0.105 45.191 45.100 -0.023 0.000 0.625 463 G HN 0.765 nan 8.290 nan 0.000 0.532 464 C N 4.527 123.794 119.300 -0.055 0.000 2.629 464 C HA 0.583 5.042 4.460 -0.001 0.000 0.410 464 C C -0.834 174.146 174.990 -0.017 0.000 1.339 464 C CA -1.539 57.455 59.018 -0.040 0.000 1.810 464 C CB 0.092 27.801 27.740 -0.052 0.000 2.549 464 C HN 0.482 nan 8.230 nan 0.000 0.589 465 P HA 0.038 nan 4.420 nan 0.000 0.269 465 P C 0.638 177.956 177.300 0.031 0.000 1.209 465 P CA 0.451 63.559 63.100 0.014 0.000 0.776 465 P CB 0.486 32.199 31.700 0.021 0.000 0.876 466 E N 3.327 123.541 120.200 0.023 0.000 2.118 466 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 466 E C 1.317 177.946 176.600 0.048 0.000 0.992 466 E CA 1.603 58.034 56.400 0.052 0.000 0.804 466 E CB -0.012 29.703 29.700 0.025 0.000 0.741 466 E HN 0.397 nan 8.360 nan 0.000 0.458 467 K N -0.028 120.371 120.400 -0.002 0.000 2.097 467 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 467 K C 2.235 178.779 176.600 -0.093 0.000 1.050 467 K CA 1.222 57.475 56.287 -0.056 0.000 0.938 467 K CB 0.100 32.552 32.500 -0.079 0.000 0.718 467 K HN 0.037 nan 8.250 nan 0.000 0.442 468 V N 0.274 120.162 119.914 -0.044 0.000 2.379 468 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 468 V C 1.950 178.034 176.094 -0.016 0.000 1.044 468 V CA 1.445 63.727 62.300 -0.030 0.000 1.036 468 V CB -0.518 31.358 31.823 0.089 0.000 0.664 468 V HN 0.283 nan 8.190 nan 0.000 0.453 469 Y N 1.196 121.441 120.300 -0.091 0.000 2.224 469 Y HA -0.204 4.345 4.550 -0.001 0.000 0.289 469 Y C 2.484 178.295 175.900 -0.148 0.000 1.146 469 Y CA 1.821 59.856 58.100 -0.107 0.000 1.182 469 Y CB -0.173 38.252 38.460 -0.057 0.000 0.983 469 Y HN 0.355 nan 8.280 nan 0.000 0.524 470 E N -0.057 120.056 120.200 -0.145 0.000 2.038 470 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 470 E C 2.250 178.672 176.600 -0.296 0.000 1.000 470 E CA 1.656 57.927 56.400 -0.215 0.000 0.803 470 E CB -0.375 29.254 29.700 -0.118 0.000 0.750 470 E HN 0.474 nan 8.360 nan 0.000 0.448 471 L N 0.256 121.325 121.223 -0.256 0.000 2.042 471 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 471 L C 2.667 179.321 176.870 -0.361 0.000 1.076 471 L CA 1.002 55.698 54.840 -0.241 0.000 0.749 471 L CB -0.297 41.653 42.059 -0.182 0.000 0.893 471 L HN 0.285 nan 8.230 nan 0.000 0.432 472 M N -0.950 118.346 119.600 -0.508 0.000 2.073 472 M HA -0.243 4.236 4.480 -0.001 0.000 0.258 472 M C 2.494 178.009 176.300 -1.308 0.000 1.070 472 M CA 1.767 56.480 55.300 -0.978 0.000 1.103 472 M CB -0.304 31.710 32.600 -0.978 0.000 1.321 472 M HN 0.163 nan 8.290 nan 0.000 0.405 473 R N -0.186 119.754 120.500 -0.934 0.000 2.120 473 R HA -0.044 4.295 4.340 -0.001 0.000 0.234 473 R C 2.098 178.187 176.300 -0.351 0.000 1.123 473 R CA 1.508 57.269 56.100 -0.566 0.000 0.975 473 R CB -1.124 28.889 30.300 -0.478 0.000 0.866 473 R HN 0.449 nan 8.270 nan 0.000 0.446 474 A N 0.343 122.959 122.820 -0.340 0.000 1.930 474 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 474 A C 2.483 179.952 177.584 -0.193 0.000 1.175 474 A CA 1.274 53.190 52.037 -0.200 0.000 0.627 474 A CB -0.693 18.204 19.000 -0.173 0.000 0.815 474 A HN 0.373 nan 8.150 nan 0.000 0.443 475 C N -2.200 116.895 119.300 -0.341 0.000 2.432 475 C HA -0.069 4.390 4.460 -0.001 0.000 0.280 475 C C 1.404 176.247 174.990 -0.246 0.000 1.353 475 C CA -0.146 58.693 59.018 -0.298 0.000 1.766 475 C CB -1.378 26.117 27.740 -0.408 0.000 1.924 475 C HN 0.807 nan 8.230 nan 0.000 0.509 476 W N 1.163 122.202 121.300 -0.434 0.000 3.269 476 W HA 0.290 4.949 4.660 -0.002 0.000 0.413 476 W C 0.503 176.958 176.519 -0.106 0.000 1.057 476 W CA -0.591 56.291 57.345 -0.773 0.000 1.953 476 W CB -1.175 27.706 29.460 -0.966 0.000 1.053 476 W HN 0.435 nan 8.180 nan 0.000 0.753 477 Q N 0.176 120.113 119.800 0.229 0.000 2.337 477 Q HA -0.108 4.231 4.340 -0.001 0.000 0.270 477 Q C 1.465 177.730 176.000 0.442 0.000 1.002 477 Q CA 0.180 56.148 55.803 0.274 0.000 0.888 477 Q CB 1.286 30.119 28.738 0.157 0.000 1.222 477 Q HN 0.332 nan 8.270 nan 0.000 0.400 478 W N 3.926 125.366 121.300 0.233 0.000 2.354 478 W HA -0.178 4.482 4.660 -0.001 0.000 0.315 478 W C 0.443 177.037 176.519 0.124 0.000 1.206 478 W CA 1.093 58.546 57.345 0.180 0.000 1.290 478 W CB 0.122 29.634 29.460 0.086 0.000 1.152 478 W HN 0.637 nan 8.180 nan 0.000 0.489 479 N N 1.782 120.646 118.700 0.274 0.000 2.431 479 N HA 0.013 4.752 4.740 -0.001 0.000 0.265 479 N C -1.281 174.272 175.510 0.072 0.000 1.184 479 N CA -1.026 52.105 53.050 0.135 0.000 0.943 479 N CB 1.115 39.704 38.487 0.170 0.000 1.080 479 N HN -0.095 nan 8.380 nan 0.000 0.477 480 P HA -0.209 nan 4.420 nan 0.000 0.215 480 P C 0.776 178.095 177.300 0.032 0.000 1.157 480 P CA 1.456 64.570 63.100 0.023 0.000 0.874 480 P CB -0.069 31.622 31.700 -0.016 0.000 0.790 481 S N -1.149 114.568 115.700 0.028 0.000 2.500 481 S HA -0.112 4.358 4.470 -0.001 0.000 0.239 481 S C 1.511 176.125 174.600 0.023 0.000 0.989 481 S CA 1.043 59.256 58.200 0.022 0.000 0.951 481 S CB -0.932 62.281 63.200 0.022 0.000 0.759 481 S HN 0.091 nan 8.310 nan 0.000 0.523 482 D N 1.426 121.849 120.400 0.039 0.000 2.333 482 D HA 0.110 4.749 4.640 -0.001 0.000 0.208 482 D C 0.655 176.965 176.300 0.018 0.000 0.984 482 D CA 0.250 54.271 54.000 0.036 0.000 0.873 482 D CB 0.025 40.863 40.800 0.063 0.000 0.935 482 D HN 0.472 nan 8.370 nan 0.000 0.521 483 R N 1.863 122.375 120.500 0.019 0.000 2.590 483 R HA 0.162 4.501 4.340 -0.001 0.000 0.274 483 R C -2.057 174.206 176.300 -0.062 0.000 1.061 483 R CA -1.036 55.055 56.100 -0.014 0.000 1.081 483 R CB 0.123 30.428 30.300 0.008 0.000 0.984 483 R HN 0.065 nan 8.270 nan 0.000 0.448 484 P HA -0.033 nan 4.420 nan 0.000 0.271 484 P C -0.593 176.603 177.300 -0.174 0.000 1.233 484 P CA -0.251 62.783 63.100 -0.110 0.000 0.789 484 P CB 0.767 32.401 31.700 -0.109 0.000 0.951 485 S N -0.220 115.400 115.700 -0.133 0.000 2.652 485 S HA 0.274 4.744 4.470 -0.001 0.000 0.270 485 S C 0.967 175.463 174.600 -0.175 0.000 1.243 485 S CA -0.431 57.681 58.200 -0.147 0.000 0.999 485 S CB 0.086 63.263 63.200 -0.038 0.000 0.973 485 S HN 0.220 nan 8.310 nan 0.000 0.544 486 F N 0.766 120.682 119.950 -0.055 0.000 2.365 486 F HA 0.106 4.632 4.527 -0.001 0.000 0.300 486 F C 2.636 178.412 175.800 -0.040 0.000 1.090 486 F CA 0.876 58.810 58.000 -0.109 0.000 1.408 486 F CB -1.032 37.880 39.000 -0.146 0.000 1.060 486 F HN 0.792 nan 8.300 nan 0.000 0.534 487 A N -0.041 122.867 122.820 0.146 0.000 1.902 487 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 487 A C 2.148 179.806 177.584 0.123 0.000 1.181 487 A CA 1.750 53.864 52.037 0.128 0.000 0.623 487 A CB -0.620 18.428 19.000 0.081 0.000 0.818 487 A HN 0.414 nan 8.150 nan 0.000 0.443 488 E N -0.671 119.565 120.200 0.060 0.000 2.072 488 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 488 E C 1.783 178.407 176.600 0.040 0.000 0.982 488 E CA 1.029 57.446 56.400 0.029 0.000 0.803 488 E CB -0.265 29.426 29.700 -0.015 0.000 0.755 488 E HN 0.544 nan 8.360 nan 0.000 0.453 489 I N 1.075 121.678 120.570 0.054 0.000 2.163 489 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 489 I C 2.437 178.720 176.117 0.278 0.000 1.085 489 I CA 1.537 62.914 61.300 0.128 0.000 1.347 489 I CB -0.663 37.389 38.000 0.086 0.000 1.044 489 I HN 0.252 nan 8.210 nan 0.000 0.408 490 H N 0.025 119.193 119.070 0.164 0.000 2.353 490 H HA -0.229 4.327 4.556 -0.001 0.000 0.300 490 H C 2.166 177.596 175.328 0.170 0.000 1.090 490 H CA 1.866 58.024 56.048 0.183 0.000 1.327 490 H CB 0.243 30.065 29.762 0.100 0.000 1.383 490 H HN 0.268 nan 8.280 nan 0.000 0.508 491 Q N 0.981 120.786 119.800 0.008 0.000 2.170 491 Q HA -0.034 4.305 4.340 -0.001 0.000 0.203 491 Q C 2.229 178.190 176.000 -0.066 0.000 0.976 491 Q CA 1.648 57.416 55.803 -0.059 0.000 0.858 491 Q CB -0.451 28.297 28.738 0.016 0.000 0.907 491 Q HN 0.522 nan 8.270 nan 0.000 0.433 492 A N -0.961 121.822 122.820 -0.060 0.000 1.897 492 A HA -0.052 4.267 4.320 -0.001 0.000 0.215 492 A C 1.755 179.227 177.584 -0.187 0.000 1.181 492 A CA 1.095 53.041 52.037 -0.151 0.000 0.620 492 A CB -0.687 18.167 19.000 -0.242 0.000 0.821 492 A HN 0.422 nan 8.150 nan 0.000 0.443 493 F N -0.099 119.842 119.950 -0.015 0.000 2.234 493 F HA -0.027 4.499 4.527 -0.001 0.000 0.296 493 F C 2.426 178.240 175.800 0.022 0.000 1.089 493 F CA 1.325 59.340 58.000 0.025 0.000 1.343 493 F CB -0.117 38.921 39.000 0.062 0.000 1.040 493 F HN 0.183 nan 8.300 nan 0.000 0.498 494 E N 0.319 120.557 120.200 0.063 0.000 2.058 494 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 494 E C 2.120 178.781 176.600 0.102 0.000 0.997 494 E CA 1.924 58.345 56.400 0.035 0.000 0.801 494 E CB -0.473 29.116 29.700 -0.185 0.000 0.746 494 E HN 0.265 nan 8.360 nan 0.000 0.450 495 T N 0.930 115.503 114.554 0.031 0.000 2.746 495 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 495 T C 2.056 176.777 174.700 0.035 0.000 1.039 495 T CA 1.677 63.787 62.100 0.016 0.000 1.142 495 T CB -0.141 68.713 68.868 -0.022 0.000 0.866 495 T HN 0.192 nan 8.240 nan 0.000 0.444 496 M N -0.105 119.530 119.600 0.060 0.000 2.123 496 M HA 0.053 4.532 4.480 -0.001 0.000 0.263 496 M C 2.093 178.486 176.300 0.155 0.000 1.069 496 M CA 1.429 56.776 55.300 0.079 0.000 1.133 496 M CB -0.423 32.217 32.600 0.066 0.000 1.356 496 M HN 0.208 nan 8.290 nan 0.000 0.415 497 F N 1.424 121.431 119.950 0.095 0.000 2.171 497 F HA -0.246 4.280 4.527 -0.001 0.000 0.300 497 F C 2.471 178.304 175.800 0.056 0.000 1.090 497 F CA 1.849 59.910 58.000 0.102 0.000 1.293 497 F CB -0.617 38.476 39.000 0.155 0.000 1.013 497 F HN 0.192 nan 8.300 nan 0.000 0.486 498 Q N 0.702 120.469 119.800 -0.055 0.000 1.948 498 Q HA -0.293 4.046 4.340 -0.001 0.000 0.205 498 Q C 2.252 178.141 176.000 -0.184 0.000 0.992 498 Q CA 2.683 58.388 55.803 -0.164 0.000 0.849 498 Q CB -0.516 28.203 28.738 -0.031 0.000 0.918 498 Q HN 0.719 nan 8.270 nan 0.000 0.421 499 E N -0.328 119.816 120.200 -0.093 0.000 2.204 499 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 499 E C 1.997 178.544 176.600 -0.089 0.000 0.989 499 E CA 1.243 57.596 56.400 -0.079 0.000 0.824 499 E CB -0.296 29.378 29.700 -0.043 0.000 0.756 499 E HN 0.223 nan 8.360 nan 0.000 0.477 500 S N 0.611 116.257 115.700 -0.089 0.000 2.399 500 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 500 S C 1.702 176.227 174.600 -0.125 0.000 1.022 500 S CA 1.185 59.346 58.200 -0.065 0.000 0.983 500 S CB -0.246 62.962 63.200 0.013 0.000 0.803 500 S HN 0.269 nan 8.310 nan 0.000 0.480 501 S N 1.224 116.770 115.700 -0.256 0.000 2.710 501 S HA 0.313 4.782 4.470 -0.001 0.000 0.224 501 S C 0.243 174.742 174.600 -0.169 0.000 0.948 501 S CA -0.191 57.848 58.200 -0.269 0.000 0.949 501 S CB -0.182 62.720 63.200 -0.497 0.000 0.778 501 S HN 0.370 nan 8.310 nan 0.000 0.498 502 I N 0.000 120.497 120.570 -0.121 0.000 2.984 502 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 502 I CA 0.000 61.250 61.300 -0.084 0.000 1.566 502 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494