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 1gvm_1_D DATA FIRST_RESID 194 DATA SEQUENCE YPKDKFEKIN GTWYYFDSSG YMLADRWRKH TDGNWYWFDN SGEMATGWKK DATA SEQUENCE IADKWYYFNE EGAMKTGWVK YKDTWYYLDA KEGAMVSNAF IQSADGTGWY DATA SEQUENCE YLKPDGTLAD RPEFTVEPDG LITVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 194 Y HA 0.000 nan 4.550 nan 0.000 0.201 194 Y C 0.000 175.759 175.900 -0.234 0.000 1.272 194 Y CA 0.000 57.941 58.100 -0.264 0.000 1.940 194 Y CB 0.000 38.327 38.460 -0.222 0.000 1.050 195 P HA 0.432 nan 4.420 nan 0.000 0.281 195 P C -1.158 176.060 177.300 -0.138 0.000 1.252 195 P CA -0.210 62.767 63.100 -0.205 0.000 0.778 195 P CB 1.796 33.356 31.700 -0.234 0.000 0.895 196 K N 2.636 122.994 120.400 -0.070 0.000 2.281 196 K HA 0.191 4.510 4.320 -0.000 0.000 0.272 196 K C -0.734 175.847 176.600 -0.032 0.000 1.048 196 K CA -0.621 55.638 56.287 -0.045 0.000 0.898 196 K CB 0.665 33.151 32.500 -0.023 0.000 1.128 196 K HN 0.454 nan 8.250 nan 0.000 0.460 197 D N 3.067 123.391 120.400 -0.127 0.000 4.478 197 D HA -0.176 4.464 4.640 -0.000 0.000 0.238 197 D C -0.551 175.748 176.300 -0.000 0.000 1.056 197 D CA 1.264 55.151 54.000 -0.189 0.000 1.245 197 D CB -0.210 40.663 40.800 0.123 0.000 0.794 197 D HN 0.579 nan 8.370 nan 0.000 0.394 198 K N 1.164 121.514 120.400 -0.082 0.000 2.636 198 K HA 0.297 4.617 4.320 -0.000 0.000 0.268 198 K C -1.422 175.391 176.600 0.355 0.000 0.958 198 K CA -0.654 55.782 56.287 0.248 0.000 0.875 198 K CB 0.955 33.567 32.500 0.186 0.000 1.382 198 K HN -0.035 nan 8.250 nan 0.000 0.405 199 F N 2.326 122.397 119.950 0.201 0.000 2.384 199 F HA 0.399 4.926 4.527 -0.000 0.000 0.338 199 F C -0.111 175.850 175.800 0.267 0.000 1.103 199 F CA 0.166 58.321 58.000 0.257 0.000 1.157 199 F CB 1.434 40.592 39.000 0.263 0.000 1.167 199 F HN 0.429 nan 8.300 nan 0.000 0.529 200 E N 1.451 121.841 120.200 0.317 0.000 2.406 200 E HA 0.093 4.443 4.350 -0.000 0.000 0.297 200 E C -1.106 175.371 176.600 -0.204 0.000 0.917 200 E CA -0.798 55.654 56.400 0.086 0.000 0.795 200 E CB 1.585 31.365 29.700 0.135 0.000 1.285 200 E HN 0.386 nan 8.360 nan 0.000 0.400 201 K N 4.668 124.636 120.400 -0.720 0.000 2.278 201 K HA 0.143 4.463 4.320 -0.000 0.000 0.237 201 K C -0.079 176.284 176.600 -0.394 0.000 1.229 201 K CA -0.300 55.382 56.287 -1.009 0.000 1.155 201 K CB 0.011 31.587 32.500 -1.540 0.000 1.590 201 K HN 0.451 nan 8.250 nan 0.000 0.290 202 I N 4.056 124.545 120.570 -0.135 0.000 2.906 202 I HA -0.086 4.084 4.170 -0.000 0.000 0.312 202 I C -0.653 175.437 176.117 -0.045 0.000 1.169 202 I CA 0.382 61.633 61.300 -0.082 0.000 2.267 202 I CB -2.444 35.475 38.000 -0.135 0.000 1.624 202 I HN 0.634 nan 8.210 nan 0.000 1.067 203 N N 3.201 121.841 118.700 -0.101 0.000 3.886 203 N HA -0.125 4.615 4.740 -0.000 0.000 0.294 203 N C 1.162 176.645 175.510 -0.046 0.000 2.109 203 N CA 0.877 53.886 53.050 -0.069 0.000 2.630 203 N CB -0.819 37.645 38.487 -0.039 0.000 0.502 203 N HN 0.784 nan 8.380 nan 0.000 0.624 204 G N -0.039 108.725 108.800 -0.061 0.000 2.262 204 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.269 204 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.269 204 G C 0.359 175.244 174.900 -0.025 0.000 0.984 204 G CA 2.051 47.135 45.100 -0.027 0.000 0.649 204 G HN 1.606 nan 8.290 nan 0.000 0.548 205 T N -4.121 110.391 114.554 -0.069 0.000 2.864 205 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 205 T C -0.994 173.569 174.700 -0.228 0.000 1.166 205 T CA -0.935 61.109 62.100 -0.093 0.000 1.007 205 T CB 1.924 70.709 68.868 -0.138 0.000 1.219 205 T HN 0.420 nan 8.240 nan 0.000 0.506 206 W N 0.151 121.264 121.300 -0.311 0.000 2.627 206 W HA 0.755 5.415 4.660 -0.000 0.000 0.339 206 W C -1.205 174.947 176.519 -0.612 0.000 1.058 206 W CA -0.460 56.722 57.345 -0.272 0.000 1.223 206 W CB 1.317 30.649 29.460 -0.212 0.000 1.389 206 W HN 0.685 nan 8.180 nan 0.000 0.541 207 Y N 0.383 120.572 120.300 -0.184 0.000 2.644 207 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 207 Y C -1.335 174.088 175.900 -0.794 0.000 1.119 207 Y CA -1.864 55.932 58.100 -0.508 0.000 1.060 207 Y CB 1.691 39.721 38.460 -0.716 0.000 1.294 207 Y HN 0.283 nan 8.280 nan 0.000 0.472 208 Y N 1.663 121.328 120.300 -1.057 0.000 2.301 208 Y HA 0.557 5.107 4.550 -0.000 0.000 0.325 208 Y C -2.101 173.259 175.900 -0.901 0.000 1.103 208 Y CA -1.691 55.794 58.100 -1.027 0.000 1.182 208 Y CB 0.469 38.203 38.460 -1.209 0.000 1.139 208 Y HN 0.439 nan 8.280 nan 0.000 0.443 209 F N 5.286 124.795 119.950 -0.735 0.000 2.424 209 F HA 0.256 4.782 4.527 -0.000 0.000 0.356 209 F C 0.852 176.268 175.800 -0.641 0.000 1.110 209 F CA -0.749 56.927 58.000 -0.540 0.000 1.161 209 F CB 0.359 39.148 39.000 -0.353 0.000 1.115 209 F HN 0.590 nan 8.300 nan 0.000 0.507 210 D N 0.274 120.542 120.400 -0.221 0.000 2.181 210 D HA -0.031 4.609 4.640 -0.000 0.000 0.262 210 D C 1.597 177.874 176.300 -0.038 0.000 1.222 210 D CA 0.076 54.007 54.000 -0.115 0.000 0.993 210 D CB -0.279 40.519 40.800 -0.003 0.000 1.160 210 D HN 0.340 nan 8.370 nan 0.000 0.528 211 S N -1.733 113.978 115.700 0.018 0.000 2.406 211 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 211 S C 1.762 176.390 174.600 0.047 0.000 1.020 211 S CA 0.796 59.013 58.200 0.027 0.000 0.965 211 S CB -0.723 62.499 63.200 0.036 0.000 0.798 211 S HN 0.410 nan 8.310 nan 0.000 0.488 212 S N 0.365 116.117 115.700 0.086 0.000 2.584 212 S HA 0.180 4.650 4.470 -0.000 0.000 0.240 212 S C 1.623 176.382 174.600 0.264 0.000 0.975 212 S CA 0.773 59.080 58.200 0.179 0.000 0.949 212 S CB -0.615 62.678 63.200 0.155 0.000 0.761 212 S HN 0.938 nan 8.310 nan 0.000 0.536 213 G N -0.039 108.818 108.800 0.095 0.000 2.320 213 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 213 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 213 G C 0.141 174.987 174.900 -0.090 0.000 1.033 213 G CA 0.230 45.291 45.100 -0.066 0.000 0.620 213 G HN 0.505 nan 8.290 nan 0.000 0.517 214 Y N 1.569 121.848 120.300 -0.035 0.000 2.335 214 Y HA 0.545 5.095 4.550 -0.000 0.000 0.348 214 Y C 1.526 177.515 175.900 0.149 0.000 1.280 214 Y CA 0.169 58.287 58.100 0.029 0.000 1.504 214 Y CB 0.264 38.718 38.460 -0.009 0.000 1.366 214 Y HN 0.466 nan 8.280 nan 0.000 0.621 215 M N 0.891 120.693 119.600 0.336 0.000 2.367 215 M HA 0.535 5.015 4.480 -0.000 0.000 0.339 215 M C -1.308 174.915 176.300 -0.129 0.000 1.177 215 M CA -0.553 54.740 55.300 -0.011 0.000 1.068 215 M CB 0.898 33.386 32.600 -0.187 0.000 1.602 215 M HN 0.333 nan 8.290 nan 0.000 0.457 216 L N 2.539 123.557 121.223 -0.342 0.000 2.397 216 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 216 L C 0.047 176.731 176.870 -0.310 0.000 1.148 216 L CA -0.365 54.290 54.840 -0.307 0.000 0.825 216 L CB 1.103 42.920 42.059 -0.402 0.000 1.117 216 L HN 1.000 nan 8.230 nan 0.000 0.456 217 A N 1.225 123.929 122.820 -0.193 0.000 2.572 217 A HA 0.471 4.791 4.320 -0.000 0.000 0.295 217 A C -0.388 177.067 177.584 -0.214 0.000 1.072 217 A CA -0.546 51.363 52.037 -0.213 0.000 0.691 217 A CB 1.261 20.181 19.000 -0.134 0.000 1.291 217 A HN 0.744 nan 8.150 nan 0.000 0.404 218 D N -0.478 119.710 120.400 -0.355 0.000 2.739 218 D HA -0.180 4.460 4.640 -0.000 0.000 0.230 218 D C 0.190 176.481 176.300 -0.016 0.000 1.167 218 D CA 2.137 56.024 54.000 -0.189 0.000 0.640 218 D CB -0.637 40.162 40.800 -0.002 0.000 1.045 218 D HN 0.724 nan 8.370 nan 0.000 0.421 219 R N -0.693 119.717 120.500 -0.150 0.000 2.651 219 R HA 0.425 4.765 4.340 -0.000 0.000 0.278 219 R C -0.998 175.416 176.300 0.190 0.000 1.010 219 R CA -0.778 55.395 56.100 0.123 0.000 0.896 219 R CB 0.984 31.354 30.300 0.117 0.000 1.211 219 R HN -0.064 nan 8.270 nan 0.000 0.456 220 W N 2.360 123.896 121.300 0.392 0.000 2.237 220 W HA 0.337 4.997 4.660 0.000 0.000 0.335 220 W C 0.398 177.122 176.519 0.343 0.000 1.230 220 W CA 0.028 57.649 57.345 0.460 0.000 1.253 220 W CB 0.806 30.552 29.460 0.478 0.000 1.129 220 W HN 0.363 nan 8.180 nan 0.000 0.590 221 R N 2.862 123.718 120.500 0.594 0.000 2.407 221 R HA 0.234 4.574 4.340 -0.000 0.000 0.298 221 R C -0.901 175.443 176.300 0.073 0.000 1.166 221 R CA -1.148 55.148 56.100 0.325 0.000 1.006 221 R CB 0.333 30.853 30.300 0.366 0.000 1.145 221 R HN 0.163 nan 8.270 nan 0.000 0.538 222 K N 3.312 123.501 120.400 -0.352 0.000 2.243 222 K HA 0.100 4.420 4.320 -0.000 0.000 0.232 222 K C -0.930 175.426 176.600 -0.405 0.000 1.237 222 K CA -0.069 55.577 56.287 -1.067 0.000 1.161 222 K CB -0.801 30.905 32.500 -1.322 0.000 1.505 222 K HN 0.583 nan 8.250 nan 0.000 0.271 223 H N 0.874 119.783 119.070 -0.269 0.000 2.732 223 H HA 0.035 4.591 4.556 -0.000 0.000 0.351 223 H C 1.161 176.424 175.328 -0.110 0.000 1.090 223 H CA 0.841 56.811 56.048 -0.131 0.000 1.431 223 H CB 1.402 31.126 29.762 -0.063 0.000 1.447 223 H HN 0.575 nan 8.280 nan 0.000 0.582 224 T N 1.308 115.598 114.554 -0.440 0.000 2.848 224 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 224 T C 1.276 175.882 174.700 -0.157 0.000 1.081 224 T CA 1.575 63.509 62.100 -0.277 0.000 1.125 224 T CB -0.407 68.285 68.868 -0.293 0.000 0.848 224 T HN 0.816 nan 8.240 nan 0.000 0.503 225 D N -0.428 119.903 120.400 -0.115 0.000 2.348 225 D HA 0.114 4.754 4.640 -0.000 0.000 0.248 225 D C 1.624 177.953 176.300 0.048 0.000 1.142 225 D CA 0.897 54.903 54.000 0.010 0.000 0.904 225 D CB -0.730 40.129 40.800 0.099 0.000 0.901 225 D HN 0.578 nan 8.370 nan 0.000 0.523 226 G N 1.236 110.048 108.800 0.020 0.000 3.548 226 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.224 226 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.224 226 G C 0.300 175.269 174.900 0.116 0.000 1.351 226 G CA 0.220 45.354 45.100 0.057 0.000 0.905 226 G HN 0.545 nan 8.290 nan 0.000 0.561 227 N N 0.558 119.320 118.700 0.103 0.000 2.454 227 N HA 0.297 5.037 4.740 -0.000 0.000 0.254 227 N C -0.440 175.092 175.510 0.036 0.000 1.228 227 N CA 0.260 53.339 53.050 0.049 0.000 0.900 227 N CB 0.341 38.736 38.487 -0.154 0.000 1.089 227 N HN 0.407 nan 8.380 nan 0.000 0.449 228 W N 1.756 122.965 121.300 -0.151 0.000 2.449 228 W HA 0.381 5.041 4.660 -0.000 0.000 0.331 228 W C -0.497 175.919 176.519 -0.172 0.000 1.119 228 W CA -0.189 57.179 57.345 0.039 0.000 1.240 228 W CB 0.395 29.977 29.460 0.203 0.000 1.251 228 W HN 0.376 nan 8.180 nan 0.000 0.576 229 Y N 0.720 121.224 120.300 0.341 0.000 2.512 229 Y HA 0.430 4.980 4.550 -0.000 0.000 0.348 229 Y C -0.821 174.893 175.900 -0.310 0.000 0.990 229 Y CA -1.520 56.523 58.100 -0.094 0.000 1.033 229 Y CB 1.611 39.902 38.460 -0.282 0.000 1.259 229 Y HN 0.441 nan 8.280 nan 0.000 0.461 230 W N 3.353 124.072 121.300 -0.969 0.000 2.844 230 W HA 0.761 5.421 4.660 -0.000 0.000 0.340 230 W C -2.349 173.406 176.519 -1.274 0.000 1.093 230 W CA -1.676 55.006 57.345 -1.104 0.000 1.212 230 W CB 1.291 29.898 29.460 -1.422 0.000 1.422 230 W HN 0.279 nan 8.180 nan 0.000 0.515 231 F N 4.791 123.986 119.950 -1.259 0.000 2.536 231 F HA 0.221 4.748 4.527 -0.000 0.000 0.322 231 F C 0.496 175.366 175.800 -1.550 0.000 1.144 231 F CA -1.144 56.214 58.000 -1.070 0.000 0.924 231 F CB 0.772 39.377 39.000 -0.659 0.000 1.181 231 F HN 0.295 nan 8.300 nan 0.000 0.438 232 D N 0.707 120.423 120.400 -1.140 0.000 2.300 232 D HA -0.143 4.497 4.640 -0.000 0.000 0.235 232 D C 0.981 176.970 176.300 -0.517 0.000 1.338 232 D CA 0.116 53.569 54.000 -0.912 0.000 0.903 232 D CB 0.363 40.968 40.800 -0.326 0.000 1.180 232 D HN 0.685 nan 8.370 nan 0.000 0.485 233 N N -1.193 117.349 118.700 -0.263 0.000 2.258 233 N HA -0.228 4.512 4.740 -0.000 0.000 0.187 233 N C 1.072 176.516 175.510 -0.111 0.000 1.012 233 N CA 1.188 54.157 53.050 -0.136 0.000 0.870 233 N CB -0.065 38.397 38.487 -0.040 0.000 0.977 233 N HN 0.507 nan 8.380 nan 0.000 0.434 234 S N -0.827 114.806 115.700 -0.112 0.000 2.671 234 S HA 0.206 4.676 4.470 -0.000 0.000 0.220 234 S C 1.143 175.714 174.600 -0.049 0.000 0.951 234 S CA 0.271 58.441 58.200 -0.051 0.000 0.932 234 S CB 0.162 63.343 63.200 -0.030 0.000 0.777 234 S HN 0.427 nan 8.310 nan 0.000 0.508 235 G N 0.981 109.697 108.800 -0.140 0.000 2.198 235 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 235 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 235 G C -0.266 174.482 174.900 -0.253 0.000 1.025 235 G CA 0.423 45.434 45.100 -0.148 0.000 0.769 235 G HN 0.742 nan 8.290 nan 0.000 0.507 236 E N -0.133 119.862 120.200 -0.342 0.000 2.156 236 E HA 0.493 4.843 4.350 -0.000 0.000 0.279 236 E C 1.043 177.457 176.600 -0.308 0.000 0.965 236 E CA -1.007 55.112 56.400 -0.470 0.000 0.789 236 E CB 0.431 29.872 29.700 -0.432 0.000 1.098 236 E HN 0.352 nan 8.360 nan 0.000 0.397 237 M N 3.648 123.105 119.600 -0.238 0.000 2.248 237 M HA 0.068 4.548 4.480 -0.000 0.000 0.343 237 M C -0.243 175.773 176.300 -0.472 0.000 1.243 237 M CA 0.134 55.148 55.300 -0.478 0.000 1.025 237 M CB 0.439 32.830 32.600 -0.348 0.000 1.759 237 M HN 0.666 nan 8.290 nan 0.000 0.452 238 A N 4.153 126.562 122.820 -0.685 0.000 2.406 238 A HA 0.503 4.823 4.320 -0.000 0.000 0.243 238 A C 0.004 177.307 177.584 -0.469 0.000 1.082 238 A CA -0.060 51.582 52.037 -0.658 0.000 0.786 238 A CB 0.658 18.853 19.000 -1.342 0.000 1.029 238 A HN 0.862 nan 8.150 nan 0.000 0.495 239 T N -0.793 113.616 114.554 -0.241 0.000 3.159 239 T HA 0.584 4.934 4.350 -0.000 0.000 0.343 239 T C 0.110 174.807 174.700 -0.004 0.000 1.364 239 T CA 1.160 63.203 62.100 -0.094 0.000 1.102 239 T CB 0.402 69.224 68.868 -0.076 0.000 1.263 239 T HN 2.744 nan 8.240 nan 0.000 0.477 240 G N 3.060 111.777 108.800 -0.138 0.000 2.512 240 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 240 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 240 G C -1.080 173.698 174.900 -0.204 0.000 1.199 240 G CA 0.145 45.136 45.100 -0.182 0.000 0.941 240 G HN 0.824 nan 8.290 nan 0.000 0.569 241 W N 1.934 123.281 121.300 0.078 0.000 2.316 241 W HA 0.720 5.380 4.660 -0.000 0.000 0.308 241 W C 0.413 177.166 176.519 0.391 0.000 1.106 241 W CA -0.481 56.972 57.345 0.180 0.000 1.262 241 W CB 1.452 30.876 29.460 -0.061 0.000 1.233 241 W HN 0.278 nan 8.180 nan 0.000 0.447 242 K N 2.667 123.432 120.400 0.609 0.000 2.267 242 K HA 0.400 4.720 4.320 -0.000 0.000 0.246 242 K C -0.872 175.787 176.600 0.098 0.000 0.954 242 K CA -1.343 55.170 56.287 0.377 0.000 0.824 242 K CB 2.253 34.903 32.500 0.250 0.000 1.167 242 K HN 0.318 nan 8.250 nan 0.000 0.431 243 K N 2.884 123.024 120.400 -0.434 0.000 2.263 243 K HA 0.419 4.739 4.320 -0.000 0.000 0.272 243 K C -0.785 175.487 176.600 -0.546 0.000 1.033 243 K CA -0.339 55.401 56.287 -0.911 0.000 0.884 243 K CB 0.416 32.068 32.500 -1.413 0.000 1.107 243 K HN 0.482 nan 8.250 nan 0.000 0.460 244 I N 3.526 123.884 120.570 -0.353 0.000 2.410 244 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 244 I C 0.014 176.111 176.117 -0.034 0.000 1.009 244 I CA -0.717 60.370 61.300 -0.356 0.000 1.111 244 I CB 1.856 39.453 38.000 -0.673 0.000 1.262 244 I HN 0.855 nan 8.210 nan 0.000 0.443 245 A N 4.646 127.437 122.820 -0.048 0.000 2.519 245 A HA -0.218 4.102 4.320 -0.000 0.000 0.297 245 A C 0.724 178.296 177.584 -0.019 0.000 1.472 245 A CA 0.903 52.950 52.037 0.017 0.000 0.739 245 A CB -1.530 17.528 19.000 0.097 0.000 1.096 245 A HN 0.947 nan 8.150 nan 0.000 0.414 246 D N -2.174 118.165 120.400 -0.101 0.000 3.059 246 D HA -0.184 4.456 4.640 -0.000 0.000 0.213 246 D C 0.308 176.507 176.300 -0.168 0.000 1.144 246 D CA 2.349 56.272 54.000 -0.128 0.000 0.975 246 D CB -0.887 39.882 40.800 -0.052 0.000 1.125 246 D HN 0.995 nan 8.370 nan 0.000 0.412 247 K N -1.073 119.224 120.400 -0.172 0.000 2.281 247 K HA 0.577 4.897 4.320 -0.000 0.000 0.242 247 K C -0.524 175.882 176.600 -0.324 0.000 0.971 247 K CA -0.686 55.472 56.287 -0.215 0.000 0.834 247 K CB 1.386 33.748 32.500 -0.231 0.000 1.181 247 K HN -0.107 nan 8.250 nan 0.000 0.435 248 W N 1.450 122.615 121.300 -0.224 0.000 2.475 248 W HA 0.359 5.019 4.660 -0.000 0.000 0.317 248 W C -0.842 175.523 176.519 -0.257 0.000 1.046 248 W CA -0.392 56.931 57.345 -0.036 0.000 1.215 248 W CB 0.912 30.431 29.460 0.097 0.000 1.335 248 W HN 0.414 nan 8.180 nan 0.000 0.471 249 Y N 1.689 122.061 120.300 0.120 0.000 2.524 249 Y HA 0.430 4.980 4.550 -0.000 0.000 0.344 249 Y C -0.868 174.618 175.900 -0.690 0.000 1.012 249 Y CA -1.845 56.083 58.100 -0.288 0.000 1.068 249 Y CB 1.257 39.517 38.460 -0.333 0.000 1.249 249 Y HN 0.290 nan 8.280 nan 0.000 0.468 250 Y N 2.085 121.787 120.300 -0.996 0.000 2.352 250 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 250 Y C -1.767 173.515 175.900 -1.030 0.000 0.992 250 Y CA -1.773 55.573 58.100 -1.258 0.000 1.100 250 Y CB 0.617 38.237 38.460 -1.400 0.000 1.192 250 Y HN 0.448 nan 8.280 nan 0.000 0.458 251 F N 4.294 123.665 119.950 -0.965 0.000 2.508 251 F HA 0.410 4.937 4.527 -0.000 0.000 0.325 251 F C 0.112 175.448 175.800 -0.773 0.000 1.090 251 F CA -1.018 56.600 58.000 -0.636 0.000 0.945 251 F CB 1.435 40.195 39.000 -0.400 0.000 1.156 251 F HN 0.577 nan 8.300 nan 0.000 0.463 252 N N 0.755 119.314 118.700 -0.235 0.000 2.458 252 N HA 0.174 4.914 4.740 -0.000 0.000 0.271 252 N C 0.267 175.715 175.510 -0.104 0.000 1.210 252 N CA -0.684 52.270 53.050 -0.160 0.000 0.978 252 N CB 0.995 39.453 38.487 -0.048 0.000 1.206 252 N HN 0.463 nan 8.380 nan 0.000 0.536 253 E N 0.161 120.324 120.200 -0.061 0.000 2.339 253 E HA -0.176 4.174 4.350 -0.000 0.000 0.201 253 E C 0.376 176.917 176.600 -0.099 0.000 1.015 253 E CA 1.106 57.473 56.400 -0.055 0.000 0.841 253 E CB -0.138 29.555 29.700 -0.011 0.000 0.754 253 E HN 0.608 nan 8.360 nan 0.000 0.508 254 E N -0.649 119.500 120.200 -0.084 0.000 2.437 254 E HA 0.140 4.490 4.350 -0.000 0.000 0.189 254 E C 1.313 177.898 176.600 -0.025 0.000 1.054 254 E CA 0.464 56.804 56.400 -0.100 0.000 0.874 254 E CB 0.144 29.815 29.700 -0.047 0.000 1.011 254 E HN 0.286 nan 8.360 nan 0.000 0.474 255 G N 1.331 110.096 108.800 -0.058 0.000 2.189 255 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.267 255 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.267 255 G C 0.636 175.500 174.900 -0.060 0.000 0.975 255 G CA 0.372 45.457 45.100 -0.024 0.000 0.644 255 G HN 0.599 nan 8.290 nan 0.000 0.537 256 A N 0.214 122.961 122.820 -0.122 0.000 2.425 256 A HA 0.663 4.983 4.320 -0.000 0.000 0.249 256 A C 0.618 178.169 177.584 -0.056 0.000 1.084 256 A CA 0.682 52.543 52.037 -0.292 0.000 0.781 256 A CB 0.370 19.267 19.000 -0.172 0.000 1.019 256 A HN 1.197 nan 8.150 nan 0.000 0.490 257 M N 3.297 122.882 119.600 -0.024 0.000 2.146 257 M HA 0.206 4.686 4.480 -0.000 0.000 0.352 257 M C -0.119 176.114 176.300 -0.113 0.000 1.343 257 M CA -0.158 55.113 55.300 -0.048 0.000 1.115 257 M CB 0.335 32.978 32.600 0.072 0.000 1.657 257 M HN 0.550 nan 8.290 nan 0.000 0.471 258 K N 3.023 123.324 120.400 -0.164 0.000 2.107 258 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 258 K C -0.274 176.232 176.600 -0.156 0.000 1.012 258 K CA -0.119 56.112 56.287 -0.093 0.000 0.920 258 K CB 1.507 34.022 32.500 0.025 0.000 1.033 258 K HN 0.842 nan 8.250 nan 0.000 0.478 259 T N -2.897 111.567 114.554 -0.150 0.000 2.894 259 T HA 0.647 4.997 4.350 -0.000 0.000 0.309 259 T C 0.238 174.771 174.700 -0.279 0.000 1.208 259 T CA -0.141 61.816 62.100 -0.238 0.000 1.016 259 T CB 1.887 70.637 68.868 -0.196 0.000 1.192 259 T HN 0.823 nan 8.240 nan 0.000 0.491 260 G N 0.589 109.053 108.800 -0.562 0.000 2.632 260 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.224 260 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.224 260 G C -0.742 173.828 174.900 -0.549 0.000 1.341 260 G CA -0.410 44.268 45.100 -0.702 0.000 0.880 260 G HN 1.009 nan 8.290 nan 0.000 0.566 261 W N -0.831 120.465 121.300 -0.006 0.000 2.193 261 W HA 0.463 5.123 4.660 -0.000 0.000 0.338 261 W C 0.719 177.349 176.519 0.184 0.000 1.310 261 W CA 0.949 58.411 57.345 0.195 0.000 1.243 261 W CB 0.816 30.401 29.460 0.209 0.000 1.165 261 W HN 0.876 nan 8.180 nan 0.000 0.566 262 V N 4.239 124.446 119.914 0.487 0.000 2.737 262 V HA 0.306 4.426 4.120 -0.000 0.000 0.298 262 V C -0.693 175.518 176.094 0.195 0.000 1.163 262 V CA -1.417 61.005 62.300 0.205 0.000 0.925 262 V CB 1.263 32.993 31.823 -0.154 0.000 1.037 262 V HN 0.566 nan 8.190 nan 0.000 0.433 263 K N 4.677 125.020 120.400 -0.095 0.000 2.098 263 K HA 0.583 4.903 4.320 -0.000 0.000 0.257 263 K C -1.767 174.798 176.600 -0.058 0.000 0.999 263 K CA -0.623 55.416 56.287 -0.414 0.000 0.924 263 K CB 1.276 33.128 32.500 -1.079 0.000 1.028 263 K HN 0.787 nan 8.250 nan 0.000 0.466 264 Y N 2.296 122.518 120.300 -0.130 0.000 2.287 264 Y HA 0.152 4.702 4.550 -0.000 0.000 0.321 264 Y C -1.397 174.491 175.900 -0.019 0.000 1.173 264 Y CA -0.597 57.511 58.100 0.013 0.000 1.124 264 Y CB 0.798 39.361 38.460 0.172 0.000 1.201 264 Y HN 0.743 nan 8.280 nan 0.000 0.421 265 K N 5.184 125.350 120.400 -0.390 0.000 3.974 265 K HA -0.237 4.083 4.320 -0.000 0.000 0.280 265 K C -0.156 176.328 176.600 -0.195 0.000 0.949 265 K CA 1.285 57.377 56.287 -0.324 0.000 0.817 265 K CB -1.151 31.101 32.500 -0.413 0.000 1.535 265 K HN 0.980 nan 8.250 nan 0.000 0.444 266 D N -2.350 117.917 120.400 -0.222 0.000 2.739 266 D HA -0.226 4.414 4.640 -0.000 0.000 0.230 266 D C -0.752 175.418 176.300 -0.218 0.000 1.167 266 D CA 1.887 55.751 54.000 -0.227 0.000 0.640 266 D CB -1.136 39.584 40.800 -0.134 0.000 1.045 266 D HN 0.375 nan 8.370 nan 0.000 0.421 267 T N -0.303 114.100 114.554 -0.252 0.000 2.928 267 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 267 T C -0.568 173.955 174.700 -0.295 0.000 1.000 267 T CA -0.800 61.171 62.100 -0.214 0.000 0.989 267 T CB 0.586 69.361 68.868 -0.155 0.000 1.005 267 T HN 0.226 nan 8.240 nan 0.000 0.442 268 W N 2.337 123.537 121.300 -0.167 0.000 2.313 268 W HA 0.647 5.307 4.660 -0.000 0.000 0.328 268 W C -0.458 175.915 176.519 -0.244 0.000 1.197 268 W CA -0.389 56.940 57.345 -0.028 0.000 1.235 268 W CB 0.563 30.086 29.460 0.105 0.000 1.158 268 W HN 0.580 nan 8.180 nan 0.000 0.578 269 Y N 0.813 121.378 120.300 0.442 0.000 2.576 269 Y HA 0.437 4.987 4.550 -0.000 0.000 0.346 269 Y C -1.042 174.919 175.900 0.102 0.000 1.018 269 Y CA -1.634 56.589 58.100 0.205 0.000 1.050 269 Y CB 1.780 40.335 38.460 0.158 0.000 1.280 269 Y HN 0.341 nan 8.280 nan 0.000 0.474 270 Y N 2.007 122.214 120.300 -0.154 0.000 2.462 270 Y HA 0.749 5.298 4.550 -0.000 0.000 0.346 270 Y C -1.821 173.916 175.900 -0.272 0.000 0.976 270 Y CA -1.280 56.484 58.100 -0.560 0.000 1.044 270 Y CB 1.237 39.009 38.460 -1.147 0.000 1.230 270 Y HN 0.496 nan 8.280 nan 0.000 0.455 271 L N 5.155 125.854 121.223 -0.875 0.000 2.341 271 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 271 L C -0.518 175.935 176.870 -0.694 0.000 1.005 271 L CA -1.118 53.388 54.840 -0.557 0.000 0.818 271 L CB 1.500 43.310 42.059 -0.415 0.000 1.259 271 L HN 0.619 nan 8.230 nan 0.000 0.418 272 D N 2.343 122.546 120.400 -0.329 0.000 2.451 272 D HA 0.003 4.643 4.640 -0.000 0.000 0.254 272 D C 0.973 177.143 176.300 -0.218 0.000 1.204 272 D CA 0.296 54.192 54.000 -0.173 0.000 0.896 272 D CB 1.740 42.478 40.800 -0.103 0.000 1.136 272 D HN 0.714 nan 8.370 nan 0.000 0.499 273 A N 4.529 127.251 122.820 -0.163 0.000 2.076 273 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 273 A C 1.700 179.212 177.584 -0.120 0.000 1.160 273 A CA 1.571 53.526 52.037 -0.137 0.000 0.653 273 A CB -0.198 18.771 19.000 -0.051 0.000 0.801 273 A HN 0.702 nan 8.150 nan 0.000 0.455 274 K N -1.472 118.861 120.400 -0.112 0.000 2.399 274 K HA 0.342 4.662 4.320 -0.000 0.000 0.204 274 K C 0.863 177.343 176.600 -0.200 0.000 1.023 274 K CA 0.540 56.752 56.287 -0.125 0.000 1.127 274 K CB 0.434 32.890 32.500 -0.073 0.000 0.856 274 K HN 0.436 nan 8.250 nan 0.000 0.514 275 E N -0.406 119.650 120.200 -0.241 0.000 3.383 275 E HA 0.065 4.415 4.350 -0.000 0.000 0.256 275 E C 0.722 177.144 176.600 -0.296 0.000 1.197 275 E CA 0.865 57.081 56.400 -0.307 0.000 1.851 275 E CB 0.488 30.056 29.700 -0.221 0.000 2.128 275 E HN 0.259 nan 8.360 nan 0.000 0.951 276 G N 1.449 110.108 108.800 -0.234 0.000 2.255 276 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.196 276 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.196 276 G C 0.318 175.047 174.900 -0.285 0.000 0.998 276 G CA 0.256 45.234 45.100 -0.203 0.000 0.656 276 G HN 0.613 nan 8.290 nan 0.000 0.490 277 A N 0.946 123.511 122.820 -0.425 0.000 2.425 277 A HA 0.674 4.994 4.320 -0.000 0.000 0.242 277 A C 0.744 178.149 177.584 -0.298 0.000 1.077 277 A CA 0.735 52.393 52.037 -0.631 0.000 0.781 277 A CB 0.300 18.953 19.000 -0.577 0.000 1.020 277 A HN 1.222 nan 8.150 nan 0.000 0.494 278 M N 2.585 122.082 119.600 -0.171 0.000 2.219 278 M HA 0.314 4.794 4.480 -0.000 0.000 0.353 278 M C -1.055 175.236 176.300 -0.015 0.000 1.304 278 M CA 0.037 55.337 55.300 0.000 0.000 1.115 278 M CB 0.253 32.948 32.600 0.159 0.000 1.664 278 M HN 0.367 nan 8.290 nan 0.000 0.459 279 V N 5.768 125.688 119.914 0.009 0.000 2.364 279 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 279 V C 0.027 176.105 176.094 -0.026 0.000 1.036 279 V CA -0.234 62.071 62.300 0.008 0.000 0.880 279 V CB 0.995 32.860 31.823 0.070 0.000 0.991 279 V HN 0.996 nan 8.190 nan 0.000 0.460 280 S N 3.349 119.022 115.700 -0.044 0.000 2.600 280 S HA 0.482 4.952 4.470 -0.000 0.000 0.300 280 S C 0.150 174.684 174.600 -0.111 0.000 1.087 280 S CA -0.595 57.548 58.200 -0.095 0.000 0.965 280 S CB 1.075 64.241 63.200 -0.057 0.000 1.089 280 S HN 0.918 nan 8.310 nan 0.000 0.496 281 N N 0.076 118.654 118.700 -0.204 0.000 2.686 281 N HA -0.207 4.533 4.740 -0.000 0.000 0.261 281 N C -0.457 175.048 175.510 -0.008 0.000 1.001 281 N CA 0.395 53.381 53.050 -0.107 0.000 0.764 281 N CB -1.262 37.250 38.487 0.042 0.000 0.898 281 N HN 1.131 nan 8.380 nan 0.000 0.544 282 A N 1.111 123.843 122.820 -0.147 0.000 2.604 282 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 282 A C -1.234 176.328 177.584 -0.036 0.000 1.067 282 A CA -0.577 51.477 52.037 0.030 0.000 0.683 282 A CB 0.838 19.858 19.000 0.033 0.000 1.281 282 A HN 0.220 nan 8.150 nan 0.000 0.407 283 F N 1.970 122.014 119.950 0.155 0.000 2.391 283 F HA 0.510 5.037 4.527 -0.000 0.000 0.359 283 F C 0.254 176.194 175.800 0.234 0.000 1.122 283 F CA -0.632 57.492 58.000 0.207 0.000 1.120 283 F CB 1.192 40.193 39.000 0.002 0.000 1.142 283 F HN 0.249 nan 8.300 nan 0.000 0.483 284 I N 3.147 123.940 120.570 0.371 0.000 2.359 284 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 284 I C 0.104 176.464 176.117 0.405 0.000 0.987 284 I CA -0.776 60.648 61.300 0.207 0.000 1.225 284 I CB 1.475 39.336 38.000 -0.233 0.000 1.366 284 I HN 0.612 nan 8.210 nan 0.000 0.466 285 Q N 3.848 123.803 119.800 0.258 0.000 2.327 285 Q HA 0.197 4.537 4.340 -0.000 0.000 0.254 285 Q C 0.163 176.109 176.000 -0.091 0.000 0.952 285 Q CA -0.345 55.358 55.803 -0.167 0.000 0.884 285 Q CB 0.979 29.435 28.738 -0.470 0.000 1.224 285 Q HN 0.791 nan 8.270 nan 0.000 0.422 286 S N 2.285 117.843 115.700 -0.237 0.000 2.579 286 S HA 0.188 4.658 4.470 -0.000 0.000 0.275 286 S C 1.043 175.595 174.600 -0.079 0.000 1.345 286 S CA -0.144 57.999 58.200 -0.095 0.000 1.031 286 S CB 1.279 64.332 63.200 -0.246 0.000 0.892 286 S HN 0.778 nan 8.310 nan 0.000 0.529 287 A N 1.319 124.138 122.820 -0.002 0.000 2.032 287 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 287 A C 1.493 179.046 177.584 -0.051 0.000 1.165 287 A CA 1.729 53.764 52.037 -0.002 0.000 0.645 287 A CB -0.919 18.087 19.000 0.011 0.000 0.807 287 A HN 0.987 nan 8.150 nan 0.000 0.453 288 D N -2.502 117.844 120.400 -0.090 0.000 2.424 288 D HA 0.309 4.949 4.640 -0.000 0.000 0.220 288 D C 1.029 177.242 176.300 -0.145 0.000 1.150 288 D CA 0.380 54.320 54.000 -0.099 0.000 0.831 288 D CB -0.910 39.838 40.800 -0.087 0.000 0.981 288 D HN 0.560 nan 8.370 nan 0.000 0.500 289 G N 0.081 108.759 108.800 -0.203 0.000 2.309 289 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.286 289 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.286 289 G C 1.053 175.769 174.900 -0.308 0.000 1.002 289 G CA 1.230 46.155 45.100 -0.292 0.000 0.786 289 G HN 0.412 nan 8.290 nan 0.000 0.511 290 T N -0.899 113.491 114.554 -0.275 0.000 2.894 290 T HA 0.406 4.756 4.350 -0.000 0.000 0.258 290 T C 1.605 176.136 174.700 -0.281 0.000 1.043 290 T CA 1.921 63.886 62.100 -0.224 0.000 1.141 290 T CB 0.134 68.902 68.868 -0.165 0.000 0.873 290 T HN 1.137 nan 8.240 nan 0.000 0.449 291 G N -1.238 107.315 108.800 -0.411 0.000 2.976 291 G HA2 0.554 4.514 3.960 -0.000 0.000 0.276 291 G HA3 0.554 4.514 3.960 -0.000 0.000 0.276 291 G C -2.020 172.448 174.900 -0.720 0.000 1.207 291 G CA -0.908 43.940 45.100 -0.420 0.000 0.803 291 G HN 0.281 nan 8.290 nan 0.000 0.572 292 W N -1.894 119.287 121.300 -0.199 0.000 3.047 292 W HA 0.733 5.393 4.660 -0.000 0.000 0.341 292 W C -1.655 174.717 176.519 -0.244 0.000 1.225 292 W CA -0.959 56.324 57.345 -0.103 0.000 1.150 292 W CB 1.185 30.734 29.460 0.149 0.000 1.470 292 W HN 0.434 nan 8.180 nan 0.000 0.578 293 Y N 0.814 121.366 120.300 0.421 0.000 2.391 293 Y HA 0.370 4.920 4.550 -0.000 0.000 0.341 293 Y C -0.745 175.313 175.900 0.263 0.000 0.965 293 Y CA -1.304 56.968 58.100 0.286 0.000 1.067 293 Y CB 1.771 40.372 38.460 0.235 0.000 1.199 293 Y HN 0.305 nan 8.280 nan 0.000 0.450 294 Y N 4.100 124.503 120.300 0.170 0.000 2.323 294 Y HA 0.593 5.143 4.550 -0.000 0.000 0.331 294 Y C -1.350 174.506 175.900 -0.073 0.000 1.092 294 Y CA -1.399 56.591 58.100 -0.182 0.000 1.150 294 Y CB 0.713 38.986 38.460 -0.310 0.000 1.200 294 Y HN 0.510 nan 8.280 nan 0.000 0.472 295 L N 7.445 128.097 121.223 -0.952 0.000 2.294 295 L HA 0.398 4.738 4.340 -0.000 0.000 0.283 295 L C 0.047 176.266 176.870 -1.085 0.000 1.015 295 L CA -0.759 53.660 54.840 -0.701 0.000 0.831 295 L CB 1.062 42.916 42.059 -0.343 0.000 1.217 295 L HN 0.591 nan 8.230 nan 0.000 0.420 296 K N 3.208 123.164 120.400 -0.740 0.000 2.285 296 K HA 0.011 4.331 4.320 -0.000 0.000 0.255 296 K C -1.592 174.851 176.600 -0.263 0.000 1.000 296 K CA -1.172 54.851 56.287 -0.440 0.000 0.887 296 K CB 0.209 32.608 32.500 -0.170 0.000 0.997 296 K HN 0.229 nan 8.250 nan 0.000 0.510 297 P HA -0.180 nan 4.420 nan 0.000 0.219 297 P C 0.206 177.471 177.300 -0.058 0.000 1.146 297 P CA 1.436 64.505 63.100 -0.052 0.000 0.808 297 P CB 0.028 31.727 31.700 -0.002 0.000 0.779 298 D N -1.989 118.367 120.400 -0.074 0.000 2.336 298 D HA 0.134 4.774 4.640 -0.000 0.000 0.228 298 D C 1.378 177.630 176.300 -0.080 0.000 1.120 298 D CA 0.111 54.066 54.000 -0.074 0.000 0.839 298 D CB -1.151 39.605 40.800 -0.073 0.000 0.932 298 D HN 0.173 nan 8.370 nan 0.000 0.509 299 G N 0.404 109.151 108.800 -0.090 0.000 2.189 299 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 299 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 299 G C 0.528 175.370 174.900 -0.097 0.000 0.975 299 G CA 0.859 45.932 45.100 -0.045 0.000 0.644 299 G HN 0.829 nan 8.290 nan 0.000 0.537 300 T N -1.049 113.369 114.554 -0.225 0.000 2.845 300 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 300 T C 0.460 175.004 174.700 -0.259 0.000 0.980 300 T CA -0.428 61.406 62.100 -0.443 0.000 1.071 300 T CB 2.310 70.951 68.868 -0.379 0.000 0.941 300 T HN 1.116 nan 8.240 nan 0.000 0.487 301 L N 3.078 124.197 121.223 -0.173 0.000 2.578 301 L HA 0.408 4.748 4.340 -0.000 0.000 0.279 301 L C 0.414 177.277 176.870 -0.013 0.000 1.227 301 L CA 0.352 55.194 54.840 0.003 0.000 0.900 301 L CB -0.456 41.697 42.059 0.157 0.000 1.144 301 L HN 0.956 nan 8.230 nan 0.000 0.496 302 A N 4.493 127.327 122.820 0.023 0.000 2.276 302 A HA 0.360 4.680 4.320 -0.000 0.000 0.300 302 A C 0.581 178.231 177.584 0.109 0.000 1.235 302 A CA -0.104 51.972 52.037 0.066 0.000 0.867 302 A CB 0.046 19.137 19.000 0.152 0.000 1.137 302 A HN 0.868 nan 8.150 nan 0.000 0.527 303 D N 1.910 122.355 120.400 0.076 0.000 2.367 303 D HA 0.011 4.651 4.640 -0.000 0.000 0.207 303 D C 0.253 176.600 176.300 0.078 0.000 1.034 303 D CA 0.251 54.302 54.000 0.085 0.000 0.861 303 D CB 0.433 41.270 40.800 0.062 0.000 0.943 303 D HN 0.579 nan 8.370 nan 0.000 0.515 304 R N 1.663 122.197 120.500 0.055 0.000 2.674 304 R HA 0.261 4.601 4.340 -0.000 0.000 0.270 304 R C -2.537 173.758 176.300 -0.008 0.000 1.492 304 R CA -1.007 55.114 56.100 0.034 0.000 1.624 304 R CB 1.380 31.689 30.300 0.015 0.000 1.307 304 R HN 0.143 nan 8.270 nan 0.000 0.683 305 P HA 0.067 nan 4.420 nan 0.000 0.271 305 P C -0.692 176.360 177.300 -0.412 0.000 1.216 305 P CA 0.083 63.047 63.100 -0.225 0.000 0.771 305 P CB 1.208 32.798 31.700 -0.183 0.000 0.864 306 E N 1.859 121.731 120.200 -0.545 0.000 2.158 306 E HA 0.412 4.762 4.350 -0.000 0.000 0.271 306 E C -0.910 175.313 176.600 -0.628 0.000 0.911 306 E CA -0.501 55.651 56.400 -0.414 0.000 0.767 306 E CB 0.909 30.496 29.700 -0.188 0.000 1.120 306 E HN 0.353 nan 8.360 nan 0.000 0.405 307 F N 0.752 120.683 119.950 -0.032 0.000 2.492 307 F HA 0.435 4.962 4.527 -0.000 0.000 0.327 307 F C 0.465 176.243 175.800 -0.036 0.000 1.079 307 F CA -0.656 57.319 58.000 -0.042 0.000 0.967 307 F CB 2.085 41.062 39.000 -0.038 0.000 1.169 307 F HN 0.128 nan 8.300 nan 0.000 0.472 308 T N 2.276 116.911 114.554 0.136 0.000 2.841 308 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 308 T C -1.056 173.678 174.700 0.057 0.000 0.991 308 T CA -0.586 61.554 62.100 0.067 0.000 0.966 308 T CB 1.565 70.447 68.868 0.023 0.000 0.962 308 T HN 0.286 nan 8.240 nan 0.000 0.438 309 V N 4.308 124.242 119.914 0.033 0.000 2.350 309 V HA 0.316 4.436 4.120 -0.000 0.000 0.285 309 V C 0.438 176.529 176.094 -0.005 0.000 1.014 309 V CA -0.878 61.425 62.300 0.005 0.000 0.831 309 V CB 1.188 33.003 31.823 -0.014 0.000 1.000 309 V HN 0.845 nan 8.190 nan 0.000 0.433 310 E N 6.758 126.953 120.200 -0.008 0.000 2.397 310 E HA 0.155 4.505 4.350 -0.000 0.000 0.254 310 E C -1.261 175.329 176.600 -0.016 0.000 1.231 310 E CA -1.386 55.008 56.400 -0.010 0.000 0.954 310 E CB 0.512 30.206 29.700 -0.010 0.000 1.024 310 E HN 0.417 nan 8.360 nan 0.000 0.481 311 P HA -0.213 nan 4.420 nan 0.000 0.218 311 P C 0.606 177.894 177.300 -0.020 0.000 1.146 311 P CA 1.510 64.601 63.100 -0.016 0.000 0.813 311 P CB 0.138 31.830 31.700 -0.013 0.000 0.778 312 D N -1.518 118.869 120.400 -0.022 0.000 2.350 312 D HA 0.075 4.715 4.640 -0.000 0.000 0.213 312 D C 1.467 177.747 176.300 -0.033 0.000 1.031 312 D CA 0.866 54.850 54.000 -0.025 0.000 0.861 312 D CB -0.354 40.432 40.800 -0.023 0.000 0.926 312 D HN 0.291 nan 8.370 nan 0.000 0.520 313 G N 0.225 109.003 108.800 -0.036 0.000 2.211 313 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.201 313 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.201 313 G C -0.097 174.771 174.900 -0.054 0.000 0.997 313 G CA -0.057 45.013 45.100 -0.050 0.000 0.652 313 G HN 0.399 nan 8.290 nan 0.000 0.500 314 L N 2.206 123.405 121.223 -0.039 0.000 2.513 314 L HA 0.562 4.902 4.340 -0.000 0.000 0.272 314 L C 0.402 177.256 176.870 -0.026 0.000 1.187 314 L CA 0.144 54.963 54.840 -0.035 0.000 0.895 314 L CB 0.258 42.304 42.059 -0.021 0.000 1.147 314 L HN 0.197 nan 8.230 nan 0.000 0.483 315 I N 4.911 125.463 120.570 -0.029 0.000 2.330 315 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 315 I C -0.063 176.081 176.117 0.044 0.000 1.001 315 I CA -0.395 60.909 61.300 0.007 0.000 1.193 315 I CB 1.140 39.122 38.000 -0.030 0.000 1.345 315 I HN 0.591 nan 8.210 nan 0.000 0.461 316 T N 5.342 119.926 114.554 0.051 0.000 2.799 316 T HA 0.540 4.890 4.350 -0.000 0.000 0.286 316 T C -0.122 174.577 174.700 -0.001 0.000 0.973 316 T CA -0.664 61.448 62.100 0.020 0.000 1.035 316 T CB 1.765 70.633 68.868 -0.000 0.000 0.932 316 T HN 0.219 nan 8.240 nan 0.000 0.469 317 V N 3.076 122.936 119.914 -0.091 0.000 2.407 317 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 317 V C 0.175 176.064 176.094 -0.341 0.000 1.018 317 V CA -0.949 61.149 62.300 -0.337 0.000 0.842 317 V CB 1.300 32.792 31.823 -0.551 0.000 0.996 317 V HN 0.844 nan 8.190 nan 0.000 0.426 318 K N 0.000 120.194 120.400 -0.343 0.000 2.780 318 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 318 K CA 0.000 56.174 56.287 -0.188 0.000 0.838 318 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543