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 3ezz_1_A DATA FIRST_RESID 193 DATA SEQUENCE MGGPVEILPF LYLGSAYHAA RRDMLDALGI TALLNVSSDC PNHFEGHYQY DATA SEQUENCE KCIPVEDNHK ADISSWFMEA IEYIDAVKDC RGRVLVHSQA GISRSATICL DATA SEQUENCE AYLMMKKRVR LEEAFEFVKQ RRSIISPNFS FMGQLLQFES QVLA 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 193 M HA 0.000 nan 4.480 nan 0.000 0.227 193 M C 0.000 176.392 176.300 0.153 0.000 1.140 193 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 193 M CB 0.000 32.342 32.600 -0.430 0.000 1.302 194 G N 0.323 109.128 108.800 0.008 0.000 2.317 194 G HA2 0.308 4.269 3.960 0.001 0.000 0.227 194 G HA3 0.308 4.269 3.960 0.001 0.000 0.227 194 G C 1.167 176.009 174.900 -0.098 0.000 1.042 194 G CA 0.898 45.981 45.100 -0.028 0.000 0.623 194 G HN 2.743 nan 8.290 nan 0.000 0.509 195 G N -0.821 107.813 108.800 -0.276 0.000 2.525 195 G HA2 0.431 4.391 3.960 0.001 0.000 0.685 195 G HA3 0.431 4.391 3.960 0.001 0.000 0.685 195 G C -3.000 171.714 174.900 -0.310 0.000 1.285 195 G CA -0.022 44.812 45.100 -0.443 0.000 0.849 195 G HN 0.712 nan 8.290 nan 0.000 0.653 196 P HA 0.450 nan 4.420 nan 0.000 0.275 196 P C 0.107 177.499 177.300 0.152 0.000 1.227 196 P CA -0.473 62.698 63.100 0.119 0.000 0.781 196 P CB 1.254 33.058 31.700 0.173 0.000 0.906 197 V N 2.490 122.472 119.914 0.113 0.000 2.509 197 V HA 0.148 4.269 4.120 0.001 0.000 0.284 197 V C 0.720 176.710 176.094 -0.173 0.000 1.047 197 V CA -0.408 61.885 62.300 -0.013 0.000 0.952 197 V CB 0.995 32.783 31.823 -0.058 0.000 0.988 197 V HN 0.540 nan 8.190 nan 0.000 0.469 198 E N 3.986 123.935 120.200 -0.418 0.000 2.003 198 E HA 0.119 4.469 4.350 0.001 0.000 0.279 198 E C 0.323 176.598 176.600 -0.541 0.000 1.132 198 E CA -0.503 55.299 56.400 -0.997 0.000 0.888 198 E CB 0.566 29.721 29.700 -0.907 0.000 1.056 198 E HN 0.551 nan 8.360 nan 0.000 0.399 199 I N 4.109 124.419 120.570 -0.432 0.000 2.162 199 I HA -0.064 4.106 4.170 0.001 0.000 0.238 199 I C 1.155 177.200 176.117 -0.120 0.000 1.076 199 I CA 1.079 62.274 61.300 -0.176 0.000 1.353 199 I CB -0.622 37.328 38.000 -0.083 0.000 1.063 199 I HN 0.535 nan 8.210 nan 0.000 0.408 200 L N -0.486 120.544 121.223 -0.322 0.000 2.354 200 L HA 0.270 4.610 4.340 0.001 0.000 0.264 200 L C -1.648 175.002 176.870 -0.367 0.000 1.008 200 L CA -1.583 53.053 54.840 -0.341 0.000 0.819 200 L CB 2.052 43.707 42.059 -0.673 0.000 1.339 200 L HN -0.207 nan 8.230 nan 0.000 0.420 201 P HA -0.215 nan 4.420 nan 0.000 0.218 201 P C 0.665 178.095 177.300 0.216 0.000 1.150 201 P CA 1.721 64.870 63.100 0.081 0.000 0.841 201 P CB 0.047 31.866 31.700 0.198 0.000 0.784 202 F N -3.986 116.037 119.950 0.122 0.000 2.682 202 F HA 0.479 5.006 4.527 0.001 0.000 0.308 202 F C 0.111 175.993 175.800 0.138 0.000 1.093 202 F CA -0.933 57.148 58.000 0.135 0.000 1.244 202 F CB -0.208 38.828 39.000 0.059 0.000 1.052 202 F HN -0.282 nan 8.300 nan 0.000 0.573 203 L N 1.500 122.414 121.223 -0.515 0.000 2.372 203 L HA 0.587 4.928 4.340 0.001 0.000 0.274 203 L C -1.911 174.854 176.870 -0.175 0.000 0.988 203 L CA -1.065 53.546 54.840 -0.381 0.000 0.833 203 L CB 1.019 42.635 42.059 -0.738 0.000 1.236 203 L HN 0.092 nan 8.230 nan 0.000 0.410 204 Y N 4.474 124.698 120.300 -0.126 0.000 2.524 204 Y HA 0.719 5.270 4.550 0.002 0.000 0.344 204 Y C -0.726 175.168 175.900 -0.011 0.000 1.012 204 Y CA -0.898 57.169 58.100 -0.055 0.000 1.068 204 Y CB 2.162 40.607 38.460 -0.025 0.000 1.249 204 Y HN 0.520 nan 8.280 nan 0.000 0.468 205 L N 1.700 123.007 121.223 0.140 0.000 2.362 205 L HA 0.973 5.314 4.340 0.001 0.000 0.275 205 L C -0.288 176.688 176.870 0.177 0.000 0.998 205 L CA 0.011 54.924 54.840 0.122 0.000 0.820 205 L CB 1.506 43.596 42.059 0.051 0.000 1.270 205 L HN 0.736 nan 8.230 nan 0.000 0.415 206 G N 1.502 110.420 108.800 0.197 0.000 2.706 206 G HA2 0.496 4.456 3.960 0.001 0.000 0.307 206 G HA3 0.496 4.456 3.960 0.001 0.000 0.307 206 G C -1.743 173.180 174.900 0.037 0.000 1.307 206 G CA -0.151 45.087 45.100 0.230 0.000 0.790 206 G HN 0.694 nan 8.290 nan 0.000 0.503 207 S N -1.310 114.170 115.700 -0.367 0.000 2.687 207 S HA 0.578 5.048 4.470 0.001 0.000 0.283 207 S C 1.615 176.096 174.600 -0.200 0.000 1.170 207 S CA 0.602 58.584 58.200 -0.364 0.000 1.008 207 S CB 1.326 64.134 63.200 -0.653 0.000 1.026 207 S HN 1.587 nan 8.310 nan 0.000 0.541 208 A N 1.907 124.713 122.820 -0.023 0.000 2.066 208 A HA 0.044 4.364 4.320 0.001 0.000 0.218 208 A C 1.725 179.299 177.584 -0.017 0.000 1.157 208 A CA 1.163 53.209 52.037 0.014 0.000 0.670 208 A CB -1.023 18.055 19.000 0.130 0.000 0.804 208 A HN 0.969 nan 8.150 nan 0.000 0.453 209 Y N 0.259 120.482 120.300 -0.128 0.000 2.181 209 Y HA -0.287 4.264 4.550 0.002 0.000 0.288 209 Y C 2.348 178.276 175.900 0.047 0.000 1.146 209 Y CA 2.350 60.425 58.100 -0.040 0.000 1.164 209 Y CB -0.397 38.037 38.460 -0.043 0.000 0.982 209 Y HN 0.586 nan 8.280 nan 0.000 0.515 210 H N -1.109 118.053 119.070 0.153 0.000 2.389 210 H HA -0.071 4.485 4.556 0.001 0.000 0.299 210 H C 2.297 177.555 175.328 -0.116 0.000 1.081 210 H CA 0.389 56.459 56.048 0.036 0.000 1.345 210 H CB -0.124 29.652 29.762 0.022 0.000 1.393 210 H HN 0.467 nan 8.280 nan 0.000 0.520 211 A N 1.204 123.952 122.820 -0.121 0.000 2.076 211 A HA -0.074 4.247 4.320 0.001 0.000 0.220 211 A C 2.324 179.956 177.584 0.080 0.000 1.160 211 A CA 1.330 53.241 52.037 -0.210 0.000 0.653 211 A CB -0.510 18.114 19.000 -0.627 0.000 0.801 211 A HN 0.470 nan 8.150 nan 0.000 0.455 212 A N -1.234 121.624 122.820 0.063 0.000 2.275 212 A HA 0.233 4.554 4.320 0.001 0.000 0.212 212 A C 0.751 178.390 177.584 0.092 0.000 1.201 212 A CA -0.256 51.877 52.037 0.160 0.000 0.843 212 A CB 0.104 19.065 19.000 -0.065 0.000 0.873 212 A HN 0.211 nan 8.150 nan 0.000 0.492 213 R N 0.403 120.880 120.500 -0.037 0.000 2.247 213 R HA 0.351 4.692 4.340 0.001 0.000 0.329 213 R C 0.390 176.554 176.300 -0.226 0.000 1.014 213 R CA -0.320 55.703 56.100 -0.128 0.000 0.907 213 R CB 0.473 30.717 30.300 -0.094 0.000 1.146 213 R HN 0.397 nan 8.270 nan 0.000 0.499 214 R N 0.996 121.279 120.500 -0.362 0.000 2.073 214 R HA -0.175 4.166 4.340 0.001 0.000 0.234 214 R C 1.148 177.325 176.300 -0.205 0.000 1.134 214 R CA 2.282 58.138 56.100 -0.407 0.000 0.952 214 R CB 0.088 30.089 30.300 -0.498 0.000 0.850 214 R HN 0.578 nan 8.270 nan 0.000 0.433 215 D N 0.291 120.595 120.400 -0.160 0.000 2.116 215 D HA -0.248 4.393 4.640 0.001 0.000 0.193 215 D C 1.750 177.991 176.300 -0.099 0.000 0.998 215 D CA 1.668 55.604 54.000 -0.106 0.000 0.836 215 D CB -0.462 40.288 40.800 -0.082 0.000 0.951 215 D HN 0.240 nan 8.370 nan 0.000 0.449 216 M N -0.359 119.175 119.600 -0.111 0.000 2.132 216 M HA -0.010 4.471 4.480 0.001 0.000 0.263 216 M C 2.408 178.625 176.300 -0.139 0.000 1.065 216 M CA 1.053 56.284 55.300 -0.116 0.000 1.122 216 M CB -0.195 32.334 32.600 -0.118 0.000 1.365 216 M HN 0.009 nan 8.290 nan 0.000 0.411 217 L N -0.137 120.984 121.223 -0.169 0.000 2.017 217 L HA -0.253 4.087 4.340 0.001 0.000 0.208 217 L C 1.959 178.771 176.870 -0.097 0.000 1.073 217 L CA 1.100 55.825 54.840 -0.191 0.000 0.745 217 L CB -0.836 41.006 42.059 -0.363 0.000 0.894 217 L HN 0.291 nan 8.230 nan 0.000 0.432 218 D N 0.043 120.420 120.400 -0.039 0.000 2.224 218 D HA -0.083 4.558 4.640 0.001 0.000 0.205 218 D C 2.212 178.484 176.300 -0.046 0.000 0.965 218 D CA 1.277 55.272 54.000 -0.008 0.000 0.852 218 D CB 0.025 40.821 40.800 -0.006 0.000 0.947 218 D HN 0.312 nan 8.370 nan 0.000 0.494 219 A N 0.486 123.268 122.820 -0.065 0.000 2.015 219 A HA -0.049 4.271 4.320 0.001 0.000 0.219 219 A C 2.168 179.711 177.584 -0.067 0.000 1.163 219 A CA 0.723 52.725 52.037 -0.059 0.000 0.646 219 A CB -0.429 18.535 19.000 -0.060 0.000 0.806 219 A HN 0.207 nan 8.150 nan 0.000 0.448 220 L N -1.532 119.624 121.223 -0.113 0.000 2.585 220 L HA 0.210 4.551 4.340 0.001 0.000 0.226 220 L C 1.480 178.235 176.870 -0.193 0.000 1.113 220 L CA 0.482 55.218 54.840 -0.174 0.000 0.876 220 L CB 0.019 41.882 42.059 -0.326 0.000 1.072 220 L HN 0.561 nan 8.230 nan 0.000 0.468 221 G N 1.367 110.096 108.800 -0.118 0.000 2.246 221 G HA2 -0.245 3.716 3.960 0.001 0.000 0.273 221 G HA3 -0.245 3.716 3.960 0.001 0.000 0.273 221 G C 0.196 175.040 174.900 -0.094 0.000 1.055 221 G CA -0.295 44.761 45.100 -0.074 0.000 0.851 221 G HN 0.142 nan 8.290 nan 0.000 0.500 222 I N 1.132 121.628 120.570 -0.124 0.000 2.588 222 I HA 0.223 4.394 4.170 0.001 0.000 0.283 222 I C 1.807 177.962 176.117 0.062 0.000 1.119 222 I CA 1.138 62.371 61.300 -0.111 0.000 1.419 222 I CB 0.860 38.755 38.000 -0.174 0.000 1.394 222 I HN 0.394 nan 8.210 nan 0.000 0.562 223 T N 1.988 116.577 114.554 0.059 0.000 2.999 223 T HA 0.440 4.790 4.350 0.001 0.000 0.247 223 T C 0.544 175.319 174.700 0.126 0.000 1.012 223 T CA 0.233 62.396 62.100 0.105 0.000 1.048 223 T CB 0.498 69.388 68.868 0.037 0.000 1.020 223 T HN 0.628 nan 8.240 nan 0.000 0.478 224 A N 0.610 123.470 122.820 0.067 0.000 2.430 224 A HA 0.828 5.149 4.320 0.001 0.000 0.300 224 A C -1.781 175.833 177.584 0.051 0.000 1.124 224 A CA -0.849 51.230 52.037 0.070 0.000 0.766 224 A CB 1.357 20.389 19.000 0.053 0.000 1.328 224 A HN 0.302 nan 8.150 nan 0.000 0.424 225 L N 0.233 121.496 121.223 0.067 0.000 2.431 225 L HA 0.562 4.903 4.340 0.001 0.000 0.266 225 L C -1.062 175.932 176.870 0.208 0.000 0.978 225 L CA -0.230 54.671 54.840 0.103 0.000 0.822 225 L CB 1.965 44.002 42.059 -0.036 0.000 1.310 225 L HN 0.581 nan 8.230 nan 0.000 0.409 226 L N 3.671 124.999 121.223 0.174 0.000 2.337 226 L HA 0.473 4.813 4.340 0.001 0.000 0.269 226 L C -0.182 176.567 176.870 -0.201 0.000 1.018 226 L CA -0.085 54.767 54.840 0.021 0.000 0.876 226 L CB 0.586 42.707 42.059 0.104 0.000 1.236 226 L HN 0.562 nan 8.230 nan 0.000 0.436 227 N N 4.197 122.747 118.700 -0.251 0.000 2.406 227 N HA 0.008 4.749 4.740 0.001 0.000 0.269 227 N C -0.017 175.268 175.510 -0.375 0.000 1.210 227 N CA 0.040 52.805 53.050 -0.474 0.000 0.966 227 N CB 0.793 39.172 38.487 -0.181 0.000 1.293 227 N HN 0.470 nan 8.380 nan 0.000 0.491 228 V N 2.474 122.156 119.914 -0.386 0.000 3.350 228 V HA 0.036 4.157 4.120 0.001 0.000 0.354 228 V C 0.955 176.917 176.094 -0.220 0.000 1.257 228 V CA -0.056 62.081 62.300 -0.272 0.000 1.323 228 V CB -1.407 30.311 31.823 -0.175 0.000 1.201 228 V HN 0.663 nan 8.190 nan 0.000 0.447 229 S N -0.404 115.167 115.700 -0.216 0.000 2.823 229 S HA 0.526 4.996 4.470 0.001 0.000 0.316 229 S C 0.844 175.345 174.600 -0.166 0.000 1.116 229 S CA 0.191 58.308 58.200 -0.138 0.000 0.911 229 S CB 1.960 65.119 63.200 -0.070 0.000 1.276 229 S HN 0.327 nan 8.310 nan 0.000 0.565 230 S N -0.693 114.936 115.700 -0.118 0.000 2.520 230 S HA 0.241 4.712 4.470 0.001 0.000 0.219 230 S C 0.111 174.654 174.600 -0.095 0.000 1.028 230 S CA 0.116 58.242 58.200 -0.123 0.000 0.921 230 S CB -0.235 62.907 63.200 -0.097 0.000 0.844 230 S HN 0.794 nan 8.310 nan 0.000 0.495 231 D N -0.038 120.318 120.400 -0.074 0.000 2.525 231 D HA 0.171 4.811 4.640 0.001 0.000 0.231 231 D C 0.134 176.394 176.300 -0.066 0.000 1.216 231 D CA -0.351 53.609 54.000 -0.066 0.000 0.813 231 D CB -0.536 40.237 40.800 -0.046 0.000 1.108 231 D HN 0.342 nan 8.370 nan 0.000 0.524 232 C N 3.079 122.350 119.300 -0.049 0.000 2.633 232 C HA 0.235 4.695 4.460 0.001 0.000 0.415 232 C C -1.916 173.004 174.990 -0.116 0.000 1.393 232 C CA -0.736 58.267 59.018 -0.024 0.000 1.700 232 C CB -0.272 27.510 27.740 0.071 0.000 2.541 232 C HN 0.071 nan 8.230 nan 0.000 0.603 233 P HA 0.194 nan 4.420 nan 0.000 0.273 233 P C -0.915 176.009 177.300 -0.626 0.000 1.250 233 P CA 0.150 62.956 63.100 -0.489 0.000 0.793 233 P CB 0.403 31.676 31.700 -0.712 0.000 1.011 234 N N 0.086 118.352 118.700 -0.722 0.000 2.904 234 N HA 0.122 4.862 4.740 0.001 0.000 0.257 234 N C 0.747 175.756 175.510 -0.834 0.000 1.363 234 N CA -0.340 52.157 53.050 -0.921 0.000 0.856 234 N CB 0.191 37.939 38.487 -1.232 0.000 1.166 234 N HN 0.473 nan 8.380 nan 0.000 0.499 235 H N 0.822 119.533 119.070 -0.599 0.000 2.352 235 H HA -0.117 4.439 4.556 0.000 0.000 0.299 235 H C 0.333 175.260 175.328 -0.669 0.000 1.097 235 H CA 1.264 56.851 56.048 -0.769 0.000 1.311 235 H CB 0.049 29.081 29.762 -1.216 0.000 1.377 235 H HN 0.476 nan 8.280 nan 0.000 0.504 236 F N 1.504 121.662 119.950 0.347 0.000 2.987 236 F HA 0.203 4.730 4.527 0.000 0.000 0.302 236 F C 1.466 177.619 175.800 0.589 0.000 1.221 236 F CA -0.480 57.820 58.000 0.500 0.000 1.307 236 F CB 0.285 39.676 39.000 0.653 0.000 1.108 236 F HN -0.135 nan 8.300 nan 0.000 0.521 237 E N 1.129 121.494 120.200 0.275 0.000 2.169 237 E HA -0.229 4.122 4.350 0.001 0.000 0.202 237 E C 2.349 179.117 176.600 0.280 0.000 1.016 237 E CA 1.540 58.055 56.400 0.192 0.000 0.817 237 E CB -0.293 29.392 29.700 -0.026 0.000 0.736 237 E HN 0.660 nan 8.360 nan 0.000 0.462 238 G N -0.579 108.346 108.800 0.208 0.000 2.448 238 G HA2 -0.191 3.769 3.960 0.001 0.000 0.218 238 G HA3 -0.191 3.769 3.960 0.001 0.000 0.218 238 G C 1.011 175.787 174.900 -0.207 0.000 1.135 238 G CA 0.679 45.756 45.100 -0.038 0.000 0.784 238 G HN 0.335 nan 8.290 nan 0.000 0.543 239 H N -2.168 116.985 119.070 0.139 0.000 2.654 239 H HA 0.340 4.897 4.556 0.002 0.000 0.264 239 H C -0.451 174.657 175.328 -0.366 0.000 0.954 239 H CA -0.123 55.830 56.048 -0.159 0.000 1.199 239 H CB 0.344 29.895 29.762 -0.352 0.000 1.446 239 H HN 0.363 nan 8.280 nan 0.000 0.516 240 Y N 0.272 120.715 120.300 0.239 0.000 2.536 240 Y HA 0.333 4.883 4.550 0.001 0.000 0.347 240 Y C 0.034 175.925 175.900 -0.016 0.000 1.000 240 Y CA -1.259 56.849 58.100 0.012 0.000 1.051 240 Y CB 1.443 39.785 38.460 -0.195 0.000 1.259 240 Y HN -0.090 nan 8.280 nan 0.000 0.468 241 Q N 1.623 121.496 119.800 0.121 0.000 2.296 241 Q HA 0.270 4.611 4.340 0.001 0.000 0.262 241 Q C -1.720 174.367 176.000 0.144 0.000 0.981 241 Q CA -0.151 55.761 55.803 0.181 0.000 0.905 241 Q CB 0.608 29.456 28.738 0.183 0.000 1.186 241 Q HN 0.654 nan 8.270 nan 0.000 0.399 242 Y N 2.028 122.461 120.300 0.222 0.000 2.429 242 Y HA 0.431 4.982 4.550 0.001 0.000 0.342 242 Y C -0.283 175.602 175.900 -0.026 0.000 1.004 242 Y CA -0.847 57.332 58.100 0.132 0.000 1.075 242 Y CB 1.801 40.310 38.460 0.082 0.000 1.214 242 Y HN 0.390 nan 8.280 nan 0.000 0.455 243 K N 2.018 122.368 120.400 -0.083 0.000 2.507 243 K HA 0.582 4.903 4.320 0.001 0.000 0.251 243 K C -1.802 174.633 176.600 -0.275 0.000 0.943 243 K CA -0.393 55.629 56.287 -0.441 0.000 0.794 243 K CB 1.367 32.959 32.500 -1.514 0.000 1.188 243 K HN 0.762 nan 8.250 nan 0.000 0.428 244 C N 5.529 124.706 119.300 -0.204 0.000 2.376 244 C HA 0.695 5.156 4.460 0.001 0.000 0.335 244 C C -0.448 174.367 174.990 -0.292 0.000 1.229 244 C CA -0.788 58.103 59.018 -0.211 0.000 1.867 244 C CB -0.236 27.407 27.740 -0.162 0.000 2.319 244 C HN 0.860 nan 8.230 nan 0.000 0.515 245 I N 6.869 127.185 120.570 -0.424 0.000 2.782 245 I HA 0.232 4.402 4.170 0.001 0.000 0.279 245 I C -1.976 173.629 176.117 -0.854 0.000 1.247 245 I CA -1.336 59.495 61.300 -0.780 0.000 1.062 245 I CB 1.340 38.984 38.000 -0.593 0.000 1.421 245 I HN 0.538 nan 8.210 nan 0.000 0.558 246 P HA 0.003 nan 4.420 nan 0.000 0.245 246 P C -0.401 176.635 177.300 -0.440 0.000 1.347 246 P CA 0.572 63.383 63.100 -0.481 0.000 1.314 246 P CB 0.141 31.661 31.700 -0.300 0.000 1.679 247 V N 2.834 122.535 119.914 -0.355 0.000 3.001 247 V HA 0.442 4.563 4.120 0.001 0.000 0.314 247 V C 0.212 176.266 176.094 -0.067 0.000 1.099 247 V CA -0.849 61.323 62.300 -0.214 0.000 0.989 247 V CB 2.712 34.367 31.823 -0.281 0.000 1.040 247 V HN 0.206 nan 8.190 nan 0.000 0.434 248 E N 0.693 120.912 120.200 0.031 0.000 2.221 248 E HA 0.337 4.688 4.350 0.001 0.000 0.268 248 E C -1.105 175.597 176.600 0.169 0.000 0.933 248 E CA -0.729 55.709 56.400 0.063 0.000 0.809 248 E CB 1.888 31.609 29.700 0.035 0.000 1.190 248 E HN 0.708 nan 8.360 nan 0.000 0.406 249 D N 1.502 121.956 120.400 0.090 0.000 2.608 249 D HA 0.110 4.750 4.640 0.001 0.000 0.224 249 D C -0.573 175.688 176.300 -0.065 0.000 1.123 249 D CA 0.148 54.156 54.000 0.013 0.000 1.030 249 D CB -0.236 40.543 40.800 -0.036 0.000 1.093 249 D HN 0.136 nan 8.370 nan 0.000 0.497 250 N N -0.162 118.534 118.700 -0.008 0.000 2.815 250 N HA 0.203 4.944 4.740 0.001 0.000 0.315 250 N C 0.895 176.420 175.510 0.024 0.000 1.320 250 N CA -0.441 52.617 53.050 0.013 0.000 0.846 250 N CB 1.029 39.473 38.487 -0.071 0.000 1.344 250 N HN 0.366 nan 8.380 nan 0.000 0.593 251 H N -0.801 118.275 119.070 0.011 0.000 2.729 251 H HA 0.296 4.853 4.556 0.001 0.000 0.263 251 H C -0.010 175.388 175.328 0.117 0.000 0.961 251 H CA 0.285 56.369 56.048 0.059 0.000 1.217 251 H CB 0.495 30.283 29.762 0.044 0.000 1.447 251 H HN 0.313 nan 8.280 nan 0.000 0.496 252 K N 1.433 121.568 120.400 -0.443 0.000 2.551 252 K HA 0.438 4.759 4.320 0.001 0.000 0.204 252 K C -0.009 176.562 176.600 -0.050 0.000 1.033 252 K CA 0.021 56.153 56.287 -0.259 0.000 1.187 252 K CB 0.685 32.958 32.500 -0.378 0.000 0.900 252 K HN 0.197 nan 8.250 nan 0.000 0.499 253 A N 1.585 124.462 122.820 0.096 0.000 2.303 253 A HA 0.200 4.521 4.320 0.001 0.000 0.320 253 A C -1.048 176.609 177.584 0.121 0.000 1.192 253 A CA -0.683 51.449 52.037 0.158 0.000 0.821 253 A CB 0.772 19.966 19.000 0.324 0.000 1.188 253 A HN 0.162 nan 8.150 nan 0.000 0.492 254 D N 2.873 123.302 120.400 0.048 0.000 2.639 254 D HA 0.167 4.808 4.640 0.001 0.000 0.233 254 D C 0.644 176.900 176.300 -0.074 0.000 1.161 254 D CA -0.207 53.779 54.000 -0.023 0.000 1.003 254 D CB -0.209 40.576 40.800 -0.026 0.000 1.034 254 D HN 0.448 nan 8.370 nan 0.000 0.514 255 I N 1.109 121.507 120.570 -0.287 0.000 2.614 255 I HA -0.201 3.969 4.170 0.001 0.000 0.258 255 I C 1.856 177.498 176.117 -0.791 0.000 1.189 255 I CA 0.864 61.910 61.300 -0.425 0.000 1.462 255 I CB 0.112 37.610 38.000 -0.836 0.000 1.092 255 I HN 0.338 nan 8.210 nan 0.000 0.442 256 S N 0.433 115.548 115.700 -0.975 0.000 2.370 256 S HA -0.234 4.237 4.470 0.001 0.000 0.226 256 S C 2.196 176.222 174.600 -0.957 0.000 1.033 256 S CA 1.384 58.633 58.200 -1.586 0.000 1.011 256 S CB -1.096 61.773 63.200 -0.552 0.000 0.852 256 S HN 0.657 nan 8.310 nan 0.000 0.457 257 S N 1.705 117.094 115.700 -0.518 0.000 2.372 257 S HA -0.208 4.263 4.470 0.001 0.000 0.227 257 S C 1.491 175.824 174.600 -0.445 0.000 1.044 257 S CA 1.440 59.363 58.200 -0.461 0.000 1.050 257 S CB -1.471 61.382 63.200 -0.578 0.000 0.901 257 S HN 0.829 nan 8.310 nan 0.000 0.447 258 W N 0.787 121.890 121.300 -0.327 0.000 2.699 258 W HA 0.328 4.988 4.660 0.000 0.000 0.249 258 W C 1.591 178.071 176.519 -0.064 0.000 1.280 258 W CA -0.871 56.367 57.345 -0.178 0.000 1.345 258 W CB -0.928 28.433 29.460 -0.165 0.000 1.128 258 W HN 0.131 nan 8.180 nan 0.000 0.642 259 F N 0.371 120.315 119.950 -0.010 0.000 2.085 259 F HA -0.355 4.173 4.527 0.001 0.000 0.299 259 F C 2.290 178.065 175.800 -0.042 0.000 1.096 259 F CA 1.206 59.112 58.000 -0.157 0.000 1.227 259 F CB -1.446 37.193 39.000 -0.602 0.000 0.983 259 F HN -0.126 nan 8.300 nan 0.000 0.482 260 M N -0.348 119.359 119.600 0.177 0.000 2.086 260 M HA -0.185 4.296 4.480 0.001 0.000 0.261 260 M C 2.224 178.627 176.300 0.173 0.000 1.067 260 M CA 1.424 56.822 55.300 0.164 0.000 1.116 260 M CB -1.555 31.116 32.600 0.120 0.000 1.348 260 M HN 0.290 nan 8.290 nan 0.000 0.407 261 E N 0.111 120.406 120.200 0.158 0.000 2.085 261 E HA -0.166 4.184 4.350 0.001 0.000 0.194 261 E C 1.960 178.702 176.600 0.237 0.000 0.994 261 E CA 1.472 57.980 56.400 0.179 0.000 0.801 261 E CB 0.085 29.896 29.700 0.184 0.000 0.743 261 E HN 0.421 nan 8.360 nan 0.000 0.453 262 A N 1.169 124.144 122.820 0.259 0.000 1.855 262 A HA -0.153 4.168 4.320 0.001 0.000 0.215 262 A C 2.198 179.976 177.584 0.324 0.000 1.191 262 A CA 1.421 53.621 52.037 0.272 0.000 0.613 262 A CB -0.694 18.454 19.000 0.247 0.000 0.829 262 A HN 0.340 nan 8.150 nan 0.000 0.442 263 I N -0.260 120.508 120.570 0.329 0.000 2.194 263 I HA -0.319 3.851 4.170 0.001 0.000 0.246 263 I C 2.540 178.877 176.117 0.366 0.000 1.093 263 I CA 1.802 63.360 61.300 0.430 0.000 1.355 263 I CB -0.580 37.608 38.000 0.313 0.000 1.046 263 I HN 0.468 nan 8.210 nan 0.000 0.413 264 E N 0.143 120.506 120.200 0.271 0.000 2.021 264 E HA -0.307 4.043 4.350 0.001 0.000 0.200 264 E C 2.161 178.900 176.600 0.232 0.000 1.015 264 E CA 1.998 58.529 56.400 0.218 0.000 0.824 264 E CB -0.446 29.366 29.700 0.187 0.000 0.762 264 E HN 0.432 nan 8.360 nan 0.000 0.454 265 Y N 1.551 121.933 120.300 0.138 0.000 2.062 265 Y HA -0.305 4.246 4.550 0.000 0.000 0.276 265 Y C 2.064 178.035 175.900 0.118 0.000 1.189 265 Y CA 1.808 59.977 58.100 0.115 0.000 1.130 265 Y CB -0.372 38.152 38.460 0.107 0.000 0.959 265 Y HN 0.013 nan 8.280 nan 0.000 0.499 266 I N -0.146 120.516 120.570 0.152 0.000 2.163 266 I HA -0.347 3.824 4.170 0.001 0.000 0.243 266 I C 2.161 178.332 176.117 0.089 0.000 1.085 266 I CA 1.759 63.088 61.300 0.049 0.000 1.347 266 I CB -0.575 37.398 38.000 -0.046 0.000 1.044 266 I HN 0.260 nan 8.210 nan 0.000 0.408 267 D N 1.125 121.653 120.400 0.213 0.000 2.149 267 D HA -0.176 4.465 4.640 0.001 0.000 0.198 267 D C 2.240 178.530 176.300 -0.017 0.000 0.990 267 D CA 1.618 55.695 54.000 0.129 0.000 0.839 267 D CB -0.078 40.815 40.800 0.154 0.000 0.948 267 D HN 0.379 nan 8.370 nan 0.000 0.460 268 A N 0.979 123.783 122.820 -0.026 0.000 1.859 268 A HA -0.194 4.127 4.320 0.001 0.000 0.217 268 A C 2.578 180.083 177.584 -0.131 0.000 1.198 268 A CA 1.849 53.840 52.037 -0.076 0.000 0.629 268 A CB -0.973 17.977 19.000 -0.083 0.000 0.830 268 A HN 0.161 nan 8.150 nan 0.000 0.446 269 V N 0.730 120.514 119.914 -0.218 0.000 2.594 269 V HA -0.263 3.858 4.120 0.001 0.000 0.253 269 V C 2.490 178.529 176.094 -0.093 0.000 1.069 269 V CA 2.297 64.493 62.300 -0.173 0.000 1.082 269 V CB -0.850 30.837 31.823 -0.226 0.000 0.680 269 V HN 0.723 nan 8.190 nan 0.000 0.469 270 K N 0.379 120.699 120.400 -0.134 0.000 2.057 270 K HA -0.219 4.101 4.320 0.001 0.000 0.207 270 K C 1.706 178.154 176.600 -0.254 0.000 1.049 270 K CA 1.898 57.977 56.287 -0.346 0.000 0.931 270 K CB -0.212 31.856 32.500 -0.720 0.000 0.714 270 K HN 0.468 nan 8.250 nan 0.000 0.440 271 D N 0.460 120.759 120.400 -0.168 0.000 2.224 271 D HA -0.091 4.549 4.640 0.001 0.000 0.205 271 D C 1.594 177.849 176.300 -0.074 0.000 0.965 271 D CA 0.852 54.785 54.000 -0.112 0.000 0.852 271 D CB -0.157 40.596 40.800 -0.077 0.000 0.947 271 D HN 0.319 nan 8.370 nan 0.000 0.494 272 C N 0.534 119.795 119.300 -0.066 0.000 2.573 272 C HA 0.232 4.693 4.460 0.001 0.000 0.273 272 C C 1.002 175.975 174.990 -0.029 0.000 1.346 272 C CA -0.525 58.469 59.018 -0.040 0.000 1.702 272 C CB -1.342 26.376 27.740 -0.037 0.000 1.751 272 C HN 0.325 nan 8.230 nan 0.000 0.583 273 R N -0.082 120.395 120.500 -0.039 0.000 3.525 273 R HA -0.161 4.180 4.340 0.001 0.000 0.276 273 R C 0.767 177.081 176.300 0.023 0.000 1.116 273 R CA 0.277 56.370 56.100 -0.011 0.000 0.745 273 R CB -1.764 28.534 30.300 -0.004 0.000 1.185 273 R HN 0.742 nan 8.270 nan 0.000 0.454 274 G N -0.154 108.661 108.800 0.025 0.000 2.695 274 G HA2 0.639 4.600 3.960 0.001 0.000 0.213 274 G HA3 0.639 4.600 3.960 0.001 0.000 0.213 274 G C -0.471 174.490 174.900 0.103 0.000 1.406 274 G CA -0.632 44.494 45.100 0.042 0.000 1.049 274 G HN 0.148 nan 8.290 nan 0.000 0.573 275 R N -0.869 119.677 120.500 0.076 0.000 2.518 275 R HA 0.405 4.746 4.340 0.001 0.000 0.287 275 R C -1.579 174.750 176.300 0.048 0.000 1.135 275 R CA -0.467 55.690 56.100 0.095 0.000 0.967 275 R CB 2.190 32.483 30.300 -0.013 0.000 1.212 275 R HN 0.308 nan 8.270 nan 0.000 0.422 276 V N 3.499 123.472 119.914 0.098 0.000 2.617 276 V HA 0.404 4.525 4.120 0.001 0.000 0.298 276 V C -0.245 175.912 176.094 0.106 0.000 1.048 276 V CA -0.895 61.456 62.300 0.084 0.000 0.964 276 V CB 1.761 33.635 31.823 0.085 0.000 1.004 276 V HN 0.521 nan 8.190 nan 0.000 0.466 277 L N 5.302 126.592 121.223 0.112 0.000 2.337 277 L HA 0.532 4.873 4.340 0.001 0.000 0.269 277 L C -0.375 176.623 176.870 0.214 0.000 1.018 277 L CA 0.079 55.011 54.840 0.153 0.000 0.876 277 L CB 1.122 43.241 42.059 0.100 0.000 1.236 277 L HN 0.455 nan 8.230 nan 0.000 0.436 278 V N 5.695 125.706 119.914 0.161 0.000 2.555 278 V HA 0.374 4.495 4.120 0.001 0.000 0.286 278 V C 0.141 176.331 176.094 0.159 0.000 1.044 278 V CA -0.201 62.165 62.300 0.110 0.000 1.026 278 V CB 0.319 32.180 31.823 0.064 0.000 0.981 278 V HN 0.906 nan 8.190 nan 0.000 0.480 279 H N 2.255 121.354 119.070 0.049 0.000 3.046 279 H HA 0.736 5.293 4.556 0.001 0.000 0.361 279 H C -1.076 174.263 175.328 0.018 0.000 1.235 279 H CA -0.563 55.508 56.048 0.038 0.000 1.146 279 H CB 1.993 31.784 29.762 0.048 0.000 1.859 279 H HN 0.620 nan 8.280 nan 0.000 0.548 280 S N 1.084 116.850 115.700 0.110 0.000 2.661 280 S HA 0.135 4.605 4.470 0.001 0.000 0.285 280 S C 1.051 175.717 174.600 0.110 0.000 1.138 280 S CA -0.413 57.821 58.200 0.056 0.000 0.855 280 S CB 2.868 66.085 63.200 0.028 0.000 1.136 280 S HN 0.868 nan 8.310 nan 0.000 0.484 281 Q N 0.887 120.732 119.800 0.075 0.000 2.028 281 Q HA -0.308 4.032 4.340 0.001 0.000 0.215 281 Q C 1.842 177.861 176.000 0.031 0.000 1.041 281 Q CA 2.976 58.815 55.803 0.059 0.000 0.897 281 Q CB -0.803 27.955 28.738 0.034 0.000 1.017 281 Q HN 0.971 nan 8.270 nan 0.000 0.418 282 A N -1.312 121.516 122.820 0.013 0.000 2.169 282 A HA 0.382 4.702 4.320 0.001 0.000 0.210 282 A C 1.338 178.907 177.584 -0.025 0.000 1.168 282 A CA 0.800 52.827 52.037 -0.016 0.000 0.813 282 A CB 0.065 19.056 19.000 -0.016 0.000 0.861 282 A HN 0.929 nan 8.150 nan 0.000 0.481 283 G N -0.526 108.278 108.800 0.008 0.000 2.256 283 G HA2 -0.233 3.727 3.960 0.001 0.000 0.272 283 G HA3 -0.233 3.727 3.960 0.001 0.000 0.272 283 G C 0.471 175.382 174.900 0.018 0.000 1.076 283 G CA 0.693 45.805 45.100 0.020 0.000 0.882 283 G HN 0.478 nan 8.290 nan 0.000 0.497 284 I N -1.294 119.290 120.570 0.024 0.000 3.873 284 I HA 0.153 4.324 4.170 0.001 0.000 0.284 284 I C 2.188 178.337 176.117 0.054 0.000 1.186 284 I CA 0.931 62.244 61.300 0.021 0.000 1.362 284 I CB 0.043 38.042 38.000 -0.001 0.000 1.432 284 I HN 0.266 nan 8.210 nan 0.000 0.454 285 S N 0.726 116.466 115.700 0.067 0.000 2.460 285 S HA 0.109 4.580 4.470 0.001 0.000 0.185 285 S C 1.998 176.748 174.600 0.251 0.000 0.908 285 S CA 0.298 58.574 58.200 0.126 0.000 0.894 285 S CB -0.096 63.119 63.200 0.025 0.000 0.855 285 S HN 0.081 nan 8.310 nan 0.000 0.574 286 R N 1.306 121.977 120.500 0.285 0.000 2.154 286 R HA -0.127 4.214 4.340 0.001 0.000 0.236 286 R C 2.676 179.056 176.300 0.133 0.000 1.121 286 R CA 2.229 58.487 56.100 0.263 0.000 0.915 286 R CB -1.035 29.369 30.300 0.172 0.000 0.856 286 R HN 0.662 nan 8.270 nan 0.000 0.431 287 S N 0.446 116.195 115.700 0.083 0.000 2.440 287 S HA -0.159 4.311 4.470 0.001 0.000 0.240 287 S C 2.069 176.720 174.600 0.085 0.000 1.014 287 S CA 1.130 59.366 58.200 0.061 0.000 0.980 287 S CB -0.261 62.976 63.200 0.062 0.000 0.775 287 S HN 0.465 nan 8.310 nan 0.000 0.499 288 A N 1.956 124.842 122.820 0.111 0.000 1.855 288 A HA 0.060 4.380 4.320 0.001 0.000 0.213 288 A C 2.434 180.108 177.584 0.149 0.000 1.195 288 A CA 1.666 53.772 52.037 0.115 0.000 0.610 288 A CB -1.635 17.434 19.000 0.115 0.000 0.837 288 A HN 0.493 nan 8.150 nan 0.000 0.444 289 T N 0.892 115.568 114.554 0.203 0.000 2.620 289 T HA -0.234 4.116 4.350 0.001 0.000 0.267 289 T C 1.774 176.546 174.700 0.121 0.000 1.044 289 T CA 1.960 64.191 62.100 0.219 0.000 1.161 289 T CB -0.570 68.458 68.868 0.268 0.000 0.862 289 T HN 0.407 nan 8.240 nan 0.000 0.438 290 I N 0.384 121.031 120.570 0.129 0.000 2.226 290 I HA -0.181 3.989 4.170 0.001 0.000 0.245 290 I C 2.691 178.859 176.117 0.084 0.000 1.100 290 I CA 0.884 62.246 61.300 0.104 0.000 1.374 290 I CB -0.441 37.631 38.000 0.120 0.000 1.057 290 I HN 0.351 nan 8.210 nan 0.000 0.413 291 C N 0.585 119.941 119.300 0.092 0.000 2.422 291 C HA -0.111 4.350 4.460 0.001 0.000 0.279 291 C C 2.720 177.797 174.990 0.145 0.000 1.305 291 C CA 0.557 59.637 59.018 0.103 0.000 1.757 291 C CB -0.965 26.818 27.740 0.071 0.000 1.962 291 C HN 0.438 nan 8.230 nan 0.000 0.499 292 L N 0.925 122.216 121.223 0.114 0.000 2.005 292 L HA -0.121 4.219 4.340 0.001 0.000 0.207 292 L C 2.934 179.844 176.870 0.067 0.000 1.072 292 L CA 1.641 56.551 54.840 0.118 0.000 0.744 292 L CB -0.915 41.233 42.059 0.148 0.000 0.895 292 L HN 0.292 nan 8.230 nan 0.000 0.433 293 A N -0.534 122.231 122.820 -0.092 0.000 1.892 293 A HA -0.334 3.987 4.320 0.001 0.000 0.218 293 A C 2.219 179.842 177.584 0.064 0.000 1.188 293 A CA 2.125 54.016 52.037 -0.243 0.000 0.631 293 A CB -1.130 17.139 19.000 -1.219 0.000 0.822 293 A HN 0.520 nan 8.150 nan 0.000 0.447 294 Y N 0.438 120.724 120.300 -0.024 0.000 2.145 294 Y HA -0.188 4.363 4.550 0.001 0.000 0.286 294 Y C 2.026 177.968 175.900 0.071 0.000 1.145 294 Y CA 2.032 60.170 58.100 0.063 0.000 1.148 294 Y CB -0.264 38.242 38.460 0.075 0.000 0.981 294 Y HN 0.234 nan 8.280 nan 0.000 0.507 295 L N -0.600 120.729 121.223 0.177 0.000 2.017 295 L HA -0.281 4.059 4.340 0.001 0.000 0.208 295 L C 2.583 179.426 176.870 -0.045 0.000 1.073 295 L CA 1.610 56.482 54.840 0.053 0.000 0.745 295 L CB -0.629 41.473 42.059 0.071 0.000 0.894 295 L HN 0.337 nan 8.230 nan 0.000 0.432 296 M N -0.997 118.604 119.600 0.003 0.000 2.082 296 M HA -0.291 4.190 4.480 0.001 0.000 0.258 296 M C 2.366 178.611 176.300 -0.091 0.000 1.069 296 M CA 1.974 57.256 55.300 -0.030 0.000 1.102 296 M CB -0.430 32.176 32.600 0.010 0.000 1.336 296 M HN 0.308 nan 8.290 nan 0.000 0.404 297 M N 0.723 120.284 119.600 -0.066 0.000 2.218 297 M HA -0.165 4.315 4.480 0.001 0.000 0.262 297 M C 2.101 178.299 176.300 -0.170 0.000 1.081 297 M CA 1.856 57.093 55.300 -0.105 0.000 1.100 297 M CB -0.325 32.287 32.600 0.020 0.000 1.258 297 M HN -0.124 nan 8.290 nan 0.000 0.438 298 K N 0.424 120.642 120.400 -0.304 0.000 2.034 298 K HA -0.171 4.150 4.320 0.001 0.000 0.214 298 K C 1.812 178.314 176.600 -0.163 0.000 1.051 298 K CA 1.550 57.658 56.287 -0.299 0.000 0.931 298 K CB -0.571 31.591 32.500 -0.563 0.000 0.715 298 K HN 0.396 nan 8.250 nan 0.000 0.446 299 K N 0.577 120.889 120.400 -0.146 0.000 2.374 299 K HA 0.098 4.419 4.320 0.001 0.000 0.196 299 K C -0.367 176.175 176.600 -0.096 0.000 1.023 299 K CA -0.144 56.080 56.287 -0.105 0.000 1.103 299 K CB 0.395 32.825 32.500 -0.117 0.000 0.848 299 K HN 0.181 nan 8.250 nan 0.000 0.528 300 R N 0.600 121.039 120.500 -0.103 0.000 2.564 300 R HA -0.151 4.190 4.340 0.001 0.000 0.298 300 R C -0.265 175.989 176.300 -0.077 0.000 1.011 300 R CA 0.574 56.617 56.100 -0.094 0.000 0.867 300 R CB -1.851 28.400 30.300 -0.082 0.000 2.352 300 R HN 0.126 nan 8.270 nan 0.000 0.511 301 V N -1.481 118.391 119.914 -0.071 0.000 3.232 301 V HA 0.644 4.765 4.120 0.001 0.000 0.303 301 V C 0.055 176.132 176.094 -0.027 0.000 1.311 301 V CA -1.464 60.808 62.300 -0.046 0.000 1.061 301 V CB 2.213 34.009 31.823 -0.046 0.000 1.085 301 V HN 0.325 nan 8.190 nan 0.000 0.447 302 R N 1.077 121.574 120.500 -0.005 0.000 2.543 302 R HA 0.279 4.620 4.340 0.001 0.000 0.277 302 R C 1.057 177.384 176.300 0.044 0.000 1.074 302 R CA -0.240 55.867 56.100 0.011 0.000 1.076 302 R CB 0.810 31.121 30.300 0.018 0.000 0.993 302 R HN 0.919 nan 8.270 nan 0.000 0.459 303 L N 3.416 124.668 121.223 0.049 0.000 2.137 303 L HA -0.236 4.104 4.340 0.001 0.000 0.213 303 L C 2.017 178.964 176.870 0.128 0.000 1.085 303 L CA 2.011 56.905 54.840 0.090 0.000 0.760 303 L CB -0.560 41.540 42.059 0.069 0.000 0.893 303 L HN 0.752 nan 8.230 nan 0.000 0.434 304 E N -0.335 119.917 120.200 0.087 0.000 2.012 304 E HA -0.332 4.018 4.350 0.001 0.000 0.197 304 E C 2.136 178.840 176.600 0.174 0.000 1.007 304 E CA 1.665 58.131 56.400 0.111 0.000 0.816 304 E CB -0.350 29.388 29.700 0.064 0.000 0.762 304 E HN 0.727 nan 8.360 nan 0.000 0.451 305 E N 0.065 120.338 120.200 0.122 0.000 2.070 305 E HA -0.273 4.078 4.350 0.001 0.000 0.197 305 E C 1.940 178.641 176.600 0.169 0.000 1.004 305 E CA 1.405 57.878 56.400 0.122 0.000 0.805 305 E CB -0.264 29.476 29.700 0.067 0.000 0.744 305 E HN 0.347 nan 8.360 nan 0.000 0.451 306 A N 0.793 123.707 122.820 0.156 0.000 1.851 306 A HA -0.214 4.106 4.320 0.001 0.000 0.216 306 A C 2.095 179.837 177.584 0.265 0.000 1.195 306 A CA 1.607 53.755 52.037 0.185 0.000 0.622 306 A CB -1.277 17.810 19.000 0.144 0.000 0.831 306 A HN 0.541 nan 8.150 nan 0.000 0.444 307 F N 0.892 120.910 119.950 0.112 0.000 2.111 307 F HA -0.279 4.248 4.527 0.001 0.000 0.300 307 F C 2.337 178.197 175.800 0.100 0.000 1.088 307 F CA 2.392 60.453 58.000 0.102 0.000 1.243 307 F CB -0.049 39.002 39.000 0.085 0.000 0.996 307 F HN 0.269 nan 8.300 nan 0.000 0.483 308 E N -0.244 120.084 120.200 0.213 0.000 2.008 308 E HA -0.237 4.114 4.350 0.001 0.000 0.191 308 E C 2.158 178.789 176.600 0.051 0.000 0.986 308 E CA 1.401 57.860 56.400 0.098 0.000 0.807 308 E CB -1.327 28.462 29.700 0.148 0.000 0.766 308 E HN 0.489 nan 8.360 nan 0.000 0.450 309 F N 1.601 121.546 119.950 -0.008 0.000 2.167 309 F HA -0.279 4.248 4.527 0.001 0.000 0.301 309 F C 1.931 177.693 175.800 -0.063 0.000 1.066 309 F CA 1.322 59.307 58.000 -0.025 0.000 1.285 309 F CB 0.082 39.080 39.000 -0.004 0.000 1.032 309 F HN -0.149 nan 8.300 nan 0.000 0.495 310 V N -0.639 119.255 119.914 -0.034 0.000 2.685 310 V HA -0.102 4.018 4.120 0.001 0.000 0.244 310 V C 2.322 178.268 176.094 -0.247 0.000 1.054 310 V CA 1.019 63.227 62.300 -0.153 0.000 1.076 310 V CB -0.525 31.276 31.823 -0.036 0.000 0.725 310 V HN 0.069 nan 8.190 nan 0.000 0.467 311 K N 0.835 121.056 120.400 -0.298 0.000 2.152 311 K HA -0.213 4.108 4.320 0.001 0.000 0.206 311 K C 2.134 178.612 176.600 -0.203 0.000 1.048 311 K CA 1.552 57.660 56.287 -0.298 0.000 0.933 311 K CB -0.315 32.000 32.500 -0.309 0.000 0.721 311 K HN 0.575 nan 8.250 nan 0.000 0.447 312 Q N -0.096 119.579 119.800 -0.208 0.000 2.291 312 Q HA -0.067 4.274 4.340 0.001 0.000 0.205 312 Q C 1.882 177.753 176.000 -0.216 0.000 0.970 312 Q CA 0.953 56.639 55.803 -0.194 0.000 0.876 312 Q CB 0.123 28.730 28.738 -0.217 0.000 0.935 312 Q HN 0.094 nan 8.270 nan 0.000 0.455 313 R N 0.163 120.507 120.500 -0.260 0.000 2.064 313 R HA 0.148 4.489 4.340 0.001 0.000 0.221 313 R C 0.687 176.897 176.300 -0.150 0.000 1.136 313 R CA 0.765 56.727 56.100 -0.230 0.000 0.980 313 R CB -0.053 30.077 30.300 -0.283 0.000 0.876 313 R HN -0.022 nan 8.270 nan 0.000 0.437 314 R N 1.736 122.153 120.500 -0.138 0.000 2.547 314 R HA 0.141 4.481 4.340 0.001 0.000 0.280 314 R C 0.304 176.539 176.300 -0.107 0.000 1.630 314 R CA 0.039 56.083 56.100 -0.093 0.000 1.470 314 R CB 0.561 30.825 30.300 -0.059 0.000 1.178 314 R HN 0.182 nan 8.270 nan 0.000 0.591 315 S N 1.692 117.332 115.700 -0.100 0.000 2.461 315 S HA -0.205 4.265 4.470 0.001 0.000 0.249 315 S C 1.434 175.988 174.600 -0.078 0.000 1.012 315 S CA 1.084 59.227 58.200 -0.095 0.000 0.982 315 S CB -0.334 62.826 63.200 -0.067 0.000 0.764 315 S HN 0.550 nan 8.310 nan 0.000 0.506 316 I N 1.482 122.015 120.570 -0.062 0.000 2.928 316 I HA 0.136 4.307 4.170 0.001 0.000 0.266 316 I C 0.896 176.989 176.117 -0.039 0.000 1.234 316 I CA -0.405 60.870 61.300 -0.042 0.000 1.483 316 I CB -0.910 37.072 38.000 -0.031 0.000 1.097 316 I HN 0.256 nan 8.210 nan 0.000 0.455 317 I N 0.806 121.332 120.570 -0.073 0.000 3.075 317 I HA -0.199 3.972 4.170 0.001 0.000 0.320 317 I C 0.785 176.911 176.117 0.015 0.000 1.211 317 I CA 1.028 62.287 61.300 -0.068 0.000 1.463 317 I CB -0.062 37.804 38.000 -0.223 0.000 1.308 317 I HN 0.137 nan 8.210 nan 0.000 0.553 318 S N 6.773 122.526 115.700 0.088 0.000 2.891 318 S HA 0.281 4.751 4.470 0.001 0.000 0.141 318 S C -2.597 172.054 174.600 0.085 0.000 0.993 318 S CA -0.924 57.355 58.200 0.130 0.000 1.051 318 S CB 0.360 63.585 63.200 0.040 0.000 1.657 318 S HN 0.276 nan 8.310 nan 0.000 0.482 319 P HA 0.140 nan 4.420 nan 0.000 0.266 319 P C -0.171 177.098 177.300 -0.051 0.000 1.215 319 P CA -0.059 63.137 63.100 0.159 0.000 0.763 319 P CB 0.058 31.946 31.700 0.313 0.000 0.806 320 N N 2.618 121.147 118.700 -0.285 0.000 2.395 320 N HA -0.079 4.662 4.740 0.001 0.000 0.246 320 N C 0.606 175.955 175.510 -0.269 0.000 1.246 320 N CA 0.165 52.930 53.050 -0.474 0.000 0.879 320 N CB -0.227 37.917 38.487 -0.572 0.000 1.098 320 N HN 0.268 nan 8.380 nan 0.000 0.444 321 F N 0.152 120.072 119.950 -0.051 0.000 2.063 321 F HA -0.346 4.182 4.527 0.001 0.000 0.297 321 F C 2.836 178.675 175.800 0.065 0.000 1.099 321 F CA 1.588 59.591 58.000 0.004 0.000 1.220 321 F CB -0.792 38.202 39.000 -0.011 0.000 0.972 321 F HN 0.694 nan 8.300 nan 0.000 0.487 322 S N 0.373 116.217 115.700 0.240 0.000 2.369 322 S HA -0.256 4.215 4.470 0.001 0.000 0.225 322 S C 1.971 176.820 174.600 0.415 0.000 1.043 322 S CA 1.883 60.252 58.200 0.281 0.000 1.074 322 S CB -0.852 62.511 63.200 0.270 0.000 0.962 322 S HN 0.396 nan 8.310 nan 0.000 0.433 323 F N 0.053 120.092 119.950 0.148 0.000 2.161 323 F HA -0.154 4.374 4.527 0.001 0.000 0.300 323 F C 2.605 178.518 175.800 0.189 0.000 1.089 323 F CA 0.967 59.067 58.000 0.166 0.000 1.282 323 F CB -0.343 38.748 39.000 0.151 0.000 1.010 323 F HN 0.316 nan 8.300 nan 0.000 0.485 324 M N 1.010 120.829 119.600 0.364 0.000 2.080 324 M HA -0.118 4.363 4.480 0.001 0.000 0.260 324 M C 2.346 178.777 176.300 0.220 0.000 1.068 324 M CA 1.868 57.318 55.300 0.250 0.000 1.109 324 M CB -1.316 31.412 32.600 0.214 0.000 1.342 324 M HN 0.062 nan 8.290 nan 0.000 0.405 325 G N -1.238 107.695 108.800 0.222 0.000 2.418 325 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 325 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 325 G C 1.424 176.445 174.900 0.202 0.000 1.158 325 G CA 0.709 45.915 45.100 0.177 0.000 0.771 325 G HN 0.590 nan 8.290 nan 0.000 0.545 326 Q N -0.352 119.598 119.800 0.249 0.000 2.170 326 Q HA 0.093 4.433 4.340 0.001 0.000 0.203 326 Q C 2.530 178.760 176.000 0.383 0.000 0.976 326 Q CA 0.580 56.545 55.803 0.270 0.000 0.858 326 Q CB -0.182 28.689 28.738 0.221 0.000 0.907 326 Q HN 0.423 nan 8.270 nan 0.000 0.433 327 L N 0.026 121.461 121.223 0.355 0.000 2.291 327 L HA -0.140 4.201 4.340 0.001 0.000 0.214 327 L C 1.980 179.006 176.870 0.261 0.000 1.120 327 L CA 0.597 55.628 54.840 0.318 0.000 0.799 327 L CB -0.034 42.168 42.059 0.238 0.000 0.925 327 L HN 0.256 nan 8.230 nan 0.000 0.446 328 L N -1.265 120.081 121.223 0.206 0.000 2.084 328 L HA -0.161 4.180 4.340 0.001 0.000 0.202 328 L C 2.573 179.529 176.870 0.144 0.000 1.074 328 L CA 0.913 55.834 54.840 0.136 0.000 0.757 328 L CB -0.464 41.655 42.059 0.100 0.000 0.918 328 L HN 0.256 nan 8.230 nan 0.000 0.444 329 Q N -0.089 119.817 119.800 0.177 0.000 2.096 329 Q HA -0.310 4.031 4.340 0.001 0.000 0.208 329 Q C 2.203 178.330 176.000 0.211 0.000 0.993 329 Q CA 2.392 58.296 55.803 0.169 0.000 0.862 329 Q CB -0.232 28.615 28.738 0.181 0.000 0.915 329 Q HN 0.401 nan 8.270 nan 0.000 0.416 330 F N 1.286 121.319 119.950 0.138 0.000 2.234 330 F HA -0.116 4.411 4.527 0.002 0.000 0.299 330 F C 2.075 177.908 175.800 0.054 0.000 1.087 330 F CA 1.795 59.875 58.000 0.133 0.000 1.340 330 F CB -0.288 38.840 39.000 0.213 0.000 1.031 330 F HN 0.210 nan 8.300 nan 0.000 0.500 331 E N 0.270 120.449 120.200 -0.035 0.000 2.023 331 E HA -0.273 4.078 4.350 0.001 0.000 0.196 331 E C 2.360 178.850 176.600 -0.184 0.000 1.003 331 E CA 2.189 58.495 56.400 -0.157 0.000 0.809 331 E CB -0.320 29.365 29.700 -0.024 0.000 0.755 331 E HN 0.517 nan 8.360 nan 0.000 0.449 332 S N 0.461 116.110 115.700 -0.086 0.000 2.368 332 S HA -0.336 4.135 4.470 0.001 0.000 0.226 332 S C 2.054 176.587 174.600 -0.111 0.000 1.044 332 S CA 1.771 59.929 58.200 -0.071 0.000 1.062 332 S CB -0.751 62.436 63.200 -0.023 0.000 0.931 332 S HN 0.385 nan 8.310 nan 0.000 0.440 333 Q N 0.636 120.359 119.800 -0.129 0.000 2.077 333 Q HA -0.072 4.268 4.340 0.001 0.000 0.206 333 Q C 2.468 178.332 176.000 -0.226 0.000 0.989 333 Q CA 1.823 57.543 55.803 -0.139 0.000 0.853 333 Q CB -0.628 28.061 28.738 -0.081 0.000 0.907 333 Q HN 0.515 nan 8.270 nan 0.000 0.418 334 V N 1.045 120.702 119.914 -0.429 0.000 2.392 334 V HA -0.249 3.872 4.120 0.001 0.000 0.249 334 V C 2.090 178.053 176.094 -0.218 0.000 1.059 334 V CA 1.511 63.569 62.300 -0.403 0.000 1.051 334 V CB -0.442 31.026 31.823 -0.593 0.000 0.658 334 V HN 0.358 nan 8.190 nan 0.000 0.455 335 L N -0.409 120.706 121.223 -0.180 0.000 2.156 335 L HA 0.093 4.434 4.340 0.001 0.000 0.208 335 L C 1.783 178.603 176.870 -0.084 0.000 1.095 335 L CA 0.520 55.291 54.840 -0.114 0.000 0.770 335 L CB -0.649 41.355 42.059 -0.092 0.000 0.914 335 L HN 0.355 nan 8.230 nan 0.000 0.439 336 A N 0.000 122.771 122.820 -0.082 0.000 2.254 336 A HA 0.000 4.321 4.320 0.001 0.000 0.244 336 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 336 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486