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_F 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 0.000 176.393 176.300 0.156 0.000 1.140 193 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 193 M CB 0.000 32.329 32.600 -0.451 0.000 1.302 194 G N 0.339 109.147 108.800 0.015 0.000 2.317 194 G HA2 0.305 4.265 3.960 0.000 0.000 0.227 194 G HA3 0.305 4.265 3.960 0.000 0.000 0.227 194 G C 1.154 175.999 174.900 -0.091 0.000 1.042 194 G CA 0.895 45.981 45.100 -0.023 0.000 0.623 194 G HN 2.736 nan 8.290 nan 0.000 0.509 195 G N -0.823 107.823 108.800 -0.257 0.000 2.525 195 G HA2 0.442 4.402 3.960 0.000 0.000 0.685 195 G HA3 0.442 4.402 3.960 0.000 0.000 0.685 195 G C -3.063 171.645 174.900 -0.320 0.000 1.285 195 G CA -0.013 44.829 45.100 -0.430 0.000 0.849 195 G HN 0.707 nan 8.290 nan 0.000 0.653 196 P HA 0.463 nan 4.420 nan 0.000 0.275 196 P C 0.101 177.488 177.300 0.145 0.000 1.227 196 P CA -0.495 62.665 63.100 0.100 0.000 0.781 196 P CB 1.288 33.085 31.700 0.161 0.000 0.906 197 V N 2.365 122.344 119.914 0.108 0.000 2.509 197 V HA 0.145 4.265 4.120 0.000 0.000 0.284 197 V C 0.731 176.719 176.094 -0.177 0.000 1.047 197 V CA -0.394 61.897 62.300 -0.015 0.000 0.952 197 V CB 0.955 32.742 31.823 -0.059 0.000 0.988 197 V HN 0.543 nan 8.190 nan 0.000 0.469 198 E N 3.954 123.899 120.200 -0.424 0.000 2.003 198 E HA 0.121 4.471 4.350 0.000 0.000 0.279 198 E C 0.334 176.605 176.600 -0.550 0.000 1.132 198 E CA -0.510 55.277 56.400 -1.021 0.000 0.888 198 E CB 0.565 29.694 29.700 -0.952 0.000 1.056 198 E HN 0.552 nan 8.360 nan 0.000 0.399 199 I N 4.085 124.395 120.570 -0.434 0.000 2.162 199 I HA -0.075 4.095 4.170 0.000 0.000 0.238 199 I C 1.175 177.218 176.117 -0.123 0.000 1.076 199 I CA 1.096 62.293 61.300 -0.172 0.000 1.353 199 I CB -0.641 37.313 38.000 -0.077 0.000 1.063 199 I HN 0.536 nan 8.210 nan 0.000 0.408 200 L N -0.481 120.541 121.223 -0.335 0.000 2.323 200 L HA 0.268 4.608 4.340 0.000 0.000 0.265 200 L C -1.638 174.997 176.870 -0.393 0.000 1.012 200 L CA -1.582 53.037 54.840 -0.368 0.000 0.820 200 L CB 1.989 43.613 42.059 -0.725 0.000 1.334 200 L HN -0.204 nan 8.230 nan 0.000 0.427 201 P HA -0.209 nan 4.420 nan 0.000 0.217 201 P C 0.638 178.060 177.300 0.204 0.000 1.148 201 P CA 1.694 64.833 63.100 0.065 0.000 0.834 201 P CB 0.052 31.863 31.700 0.185 0.000 0.783 202 F N -4.029 115.994 119.950 0.122 0.000 2.682 202 F HA 0.481 5.008 4.527 0.000 0.000 0.308 202 F C 0.087 175.968 175.800 0.134 0.000 1.093 202 F CA -0.920 57.161 58.000 0.134 0.000 1.244 202 F CB -0.168 38.866 39.000 0.056 0.000 1.052 202 F HN -0.287 nan 8.300 nan 0.000 0.573 203 L N 1.525 122.430 121.223 -0.530 0.000 2.372 203 L HA 0.592 4.932 4.340 0.000 0.000 0.274 203 L C -1.913 174.852 176.870 -0.175 0.000 0.988 203 L CA -1.045 53.563 54.840 -0.386 0.000 0.833 203 L CB 1.029 42.634 42.059 -0.756 0.000 1.236 203 L HN 0.094 nan 8.230 nan 0.000 0.410 204 Y N 4.447 124.669 120.300 -0.129 0.000 2.524 204 Y HA 0.718 5.268 4.550 0.000 0.000 0.344 204 Y C -0.729 175.164 175.900 -0.013 0.000 1.012 204 Y CA -0.914 57.151 58.100 -0.059 0.000 1.068 204 Y CB 2.159 40.602 38.460 -0.029 0.000 1.249 204 Y HN 0.521 nan 8.280 nan 0.000 0.468 205 L N 1.635 122.941 121.223 0.139 0.000 2.365 205 L HA 0.977 5.317 4.340 0.000 0.000 0.273 205 L C -0.274 176.704 176.870 0.180 0.000 1.000 205 L CA 0.008 54.922 54.840 0.123 0.000 0.819 205 L CB 1.529 43.620 42.059 0.054 0.000 1.284 205 L HN 0.738 nan 8.230 nan 0.000 0.418 206 G N 1.470 110.392 108.800 0.203 0.000 2.682 206 G HA2 0.487 4.447 3.960 0.000 0.000 0.303 206 G HA3 0.487 4.447 3.960 0.000 0.000 0.303 206 G C -1.748 173.185 174.900 0.056 0.000 1.341 206 G CA -0.139 45.110 45.100 0.249 0.000 0.784 206 G HN 0.698 nan 8.290 nan 0.000 0.497 207 S N -1.309 114.187 115.700 -0.340 0.000 2.713 207 S HA 0.579 5.049 4.470 0.000 0.000 0.283 207 S C 1.634 176.107 174.600 -0.211 0.000 1.161 207 S CA 0.615 58.601 58.200 -0.356 0.000 0.999 207 S CB 1.311 64.125 63.200 -0.644 0.000 1.039 207 S HN 1.596 nan 8.310 nan 0.000 0.548 208 A N 1.814 124.606 122.820 -0.046 0.000 2.066 208 A HA 0.042 4.362 4.320 0.000 0.000 0.218 208 A C 1.737 179.294 177.584 -0.045 0.000 1.157 208 A CA 1.173 53.192 52.037 -0.029 0.000 0.670 208 A CB -1.034 18.033 19.000 0.112 0.000 0.804 208 A HN 0.968 nan 8.150 nan 0.000 0.453 209 Y N 0.244 120.458 120.300 -0.144 0.000 2.181 209 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 209 Y C 2.338 178.259 175.900 0.035 0.000 1.146 209 Y CA 2.351 60.418 58.100 -0.055 0.000 1.164 209 Y CB -0.382 38.041 38.460 -0.062 0.000 0.982 209 Y HN 0.587 nan 8.280 nan 0.000 0.515 210 H N -1.148 118.002 119.070 0.133 0.000 2.357 210 H HA -0.065 4.491 4.556 0.000 0.000 0.301 210 H C 2.316 177.572 175.328 -0.121 0.000 1.082 210 H CA 0.400 56.464 56.048 0.027 0.000 1.342 210 H CB -0.129 29.642 29.762 0.015 0.000 1.389 210 H HN 0.461 nan 8.280 nan 0.000 0.511 211 A N 1.224 123.968 122.820 -0.127 0.000 2.024 211 A HA -0.103 4.217 4.320 0.000 0.000 0.220 211 A C 2.331 179.966 177.584 0.085 0.000 1.164 211 A CA 1.384 53.298 52.037 -0.205 0.000 0.643 211 A CB -0.555 18.070 19.000 -0.625 0.000 0.806 211 A HN 0.473 nan 8.150 nan 0.000 0.451 212 A N -1.276 121.583 122.820 0.065 0.000 2.275 212 A HA 0.224 4.544 4.320 0.000 0.000 0.212 212 A C 0.772 178.416 177.584 0.099 0.000 1.201 212 A CA -0.237 51.897 52.037 0.161 0.000 0.843 212 A CB 0.092 19.052 19.000 -0.067 0.000 0.873 212 A HN 0.217 nan 8.150 nan 0.000 0.492 213 R N 0.389 120.869 120.500 -0.033 0.000 2.278 213 R HA 0.352 4.692 4.340 0.000 0.000 0.322 213 R C 0.395 176.556 176.300 -0.233 0.000 1.058 213 R CA -0.315 55.710 56.100 -0.124 0.000 0.991 213 R CB 0.473 30.719 30.300 -0.090 0.000 1.140 213 R HN 0.399 nan 8.270 nan 0.000 0.518 214 R N 1.012 121.290 120.500 -0.369 0.000 2.073 214 R HA -0.177 4.163 4.340 0.000 0.000 0.234 214 R C 1.176 177.348 176.300 -0.213 0.000 1.134 214 R CA 2.309 58.156 56.100 -0.421 0.000 0.952 214 R CB 0.065 30.065 30.300 -0.500 0.000 0.850 214 R HN 0.582 nan 8.270 nan 0.000 0.433 215 D N 0.321 120.623 120.400 -0.163 0.000 2.116 215 D HA -0.254 4.386 4.640 0.000 0.000 0.193 215 D C 1.757 177.996 176.300 -0.101 0.000 0.998 215 D CA 1.709 55.645 54.000 -0.107 0.000 0.836 215 D CB -0.481 40.271 40.800 -0.081 0.000 0.951 215 D HN 0.240 nan 8.370 nan 0.000 0.449 216 M N -0.372 119.160 119.600 -0.114 0.000 2.099 216 M HA -0.023 4.457 4.480 0.000 0.000 0.262 216 M C 2.430 178.644 176.300 -0.144 0.000 1.067 216 M CA 1.104 56.333 55.300 -0.119 0.000 1.124 216 M CB -0.215 32.313 32.600 -0.119 0.000 1.353 216 M HN 0.015 nan 8.290 nan 0.000 0.410 217 L N -0.150 120.967 121.223 -0.178 0.000 2.017 217 L HA -0.258 4.082 4.340 0.000 0.000 0.208 217 L C 1.978 178.786 176.870 -0.103 0.000 1.073 217 L CA 1.114 55.833 54.840 -0.202 0.000 0.745 217 L CB -0.839 40.987 42.059 -0.388 0.000 0.894 217 L HN 0.295 nan 8.230 nan 0.000 0.432 218 D N 0.028 120.401 120.400 -0.046 0.000 2.183 218 D HA -0.084 4.556 4.640 0.000 0.000 0.203 218 D C 2.229 178.500 176.300 -0.048 0.000 0.969 218 D CA 1.292 55.285 54.000 -0.011 0.000 0.842 218 D CB 0.009 40.804 40.800 -0.007 0.000 0.957 218 D HN 0.311 nan 8.370 nan 0.000 0.484 219 A N 0.547 123.327 122.820 -0.067 0.000 1.972 219 A HA -0.065 4.255 4.320 0.000 0.000 0.219 219 A C 2.173 179.715 177.584 -0.069 0.000 1.169 219 A CA 0.770 52.770 52.037 -0.060 0.000 0.635 219 A CB -0.459 18.504 19.000 -0.061 0.000 0.810 219 A HN 0.211 nan 8.150 nan 0.000 0.446 220 L N -1.505 119.648 121.223 -0.116 0.000 2.585 220 L HA 0.205 4.545 4.340 0.000 0.000 0.226 220 L C 1.495 178.246 176.870 -0.198 0.000 1.113 220 L CA 0.469 55.202 54.840 -0.178 0.000 0.876 220 L CB -0.019 41.841 42.059 -0.330 0.000 1.072 220 L HN 0.565 nan 8.230 nan 0.000 0.468 221 G N 1.381 110.108 108.800 -0.121 0.000 2.221 221 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 221 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 221 G C 0.218 175.058 174.900 -0.099 0.000 1.041 221 G CA -0.261 44.793 45.100 -0.077 0.000 0.807 221 G HN 0.152 nan 8.290 nan 0.000 0.502 222 I N 1.127 121.617 120.570 -0.133 0.000 2.588 222 I HA 0.216 4.386 4.170 0.000 0.000 0.283 222 I C 1.806 177.958 176.117 0.060 0.000 1.119 222 I CA 1.142 62.371 61.300 -0.118 0.000 1.419 222 I CB 0.830 38.723 38.000 -0.178 0.000 1.394 222 I HN 0.387 nan 8.210 nan 0.000 0.562 223 T N 1.955 116.543 114.554 0.057 0.000 2.978 223 T HA 0.444 4.794 4.350 0.000 0.000 0.248 223 T C 0.538 175.313 174.700 0.124 0.000 1.018 223 T CA 0.221 62.383 62.100 0.103 0.000 1.026 223 T CB 0.500 69.389 68.868 0.035 0.000 1.032 223 T HN 0.632 nan 8.240 nan 0.000 0.485 224 A N 0.627 123.487 122.820 0.067 0.000 2.430 224 A HA 0.824 5.144 4.320 0.000 0.000 0.300 224 A C -1.791 175.825 177.584 0.053 0.000 1.124 224 A CA -0.845 51.234 52.037 0.071 0.000 0.766 224 A CB 1.379 20.410 19.000 0.050 0.000 1.328 224 A HN 0.299 nan 8.150 nan 0.000 0.424 225 L N 0.346 121.610 121.223 0.068 0.000 2.431 225 L HA 0.562 4.902 4.340 0.000 0.000 0.266 225 L C -1.039 175.950 176.870 0.198 0.000 0.978 225 L CA -0.235 54.663 54.840 0.096 0.000 0.822 225 L CB 1.964 43.998 42.059 -0.041 0.000 1.310 225 L HN 0.586 nan 8.230 nan 0.000 0.409 226 L N 3.687 125.007 121.223 0.161 0.000 2.313 226 L HA 0.472 4.812 4.340 0.000 0.000 0.273 226 L C -0.163 176.579 176.870 -0.214 0.000 1.028 226 L CA -0.079 54.771 54.840 0.017 0.000 0.871 226 L CB 0.559 42.685 42.059 0.112 0.000 1.242 226 L HN 0.565 nan 8.230 nan 0.000 0.434 227 N N 4.179 122.723 118.700 -0.261 0.000 2.406 227 N HA 0.004 4.744 4.740 0.000 0.000 0.269 227 N C -0.007 175.282 175.510 -0.369 0.000 1.210 227 N CA 0.048 52.814 53.050 -0.473 0.000 0.966 227 N CB 0.795 39.174 38.487 -0.179 0.000 1.293 227 N HN 0.474 nan 8.380 nan 0.000 0.491 228 V N 2.473 122.160 119.914 -0.377 0.000 3.350 228 V HA 0.037 4.158 4.120 0.000 0.000 0.354 228 V C 0.945 176.915 176.094 -0.207 0.000 1.257 228 V CA -0.060 62.082 62.300 -0.262 0.000 1.323 228 V CB -1.406 30.317 31.823 -0.168 0.000 1.201 228 V HN 0.666 nan 8.190 nan 0.000 0.447 229 S N -0.430 115.148 115.700 -0.202 0.000 2.806 229 S HA 0.526 4.996 4.470 0.000 0.000 0.315 229 S C 0.827 175.333 174.600 -0.157 0.000 1.127 229 S CA 0.187 58.311 58.200 -0.126 0.000 0.918 229 S CB 1.974 65.140 63.200 -0.056 0.000 1.240 229 S HN 0.322 nan 8.310 nan 0.000 0.552 230 S N -0.687 114.946 115.700 -0.111 0.000 2.520 230 S HA 0.243 4.713 4.470 0.000 0.000 0.219 230 S C 0.096 174.642 174.600 -0.090 0.000 1.028 230 S CA 0.103 58.233 58.200 -0.117 0.000 0.921 230 S CB -0.241 62.904 63.200 -0.093 0.000 0.844 230 S HN 0.796 nan 8.310 nan 0.000 0.495 231 D N -0.052 120.307 120.400 -0.068 0.000 2.525 231 D HA 0.166 4.806 4.640 0.000 0.000 0.231 231 D C 0.116 176.379 176.300 -0.061 0.000 1.216 231 D CA -0.354 53.609 54.000 -0.062 0.000 0.813 231 D CB -0.537 40.237 40.800 -0.043 0.000 1.108 231 D HN 0.342 nan 8.370 nan 0.000 0.524 232 C N 3.091 122.366 119.300 -0.042 0.000 2.633 232 C HA 0.244 4.704 4.460 0.000 0.000 0.415 232 C C -1.917 173.007 174.990 -0.110 0.000 1.393 232 C CA -0.761 58.246 59.018 -0.019 0.000 1.700 232 C CB -0.277 27.512 27.740 0.081 0.000 2.541 232 C HN 0.066 nan 8.230 nan 0.000 0.603 233 P HA 0.185 nan 4.420 nan 0.000 0.273 233 P C -0.907 176.027 177.300 -0.610 0.000 1.250 233 P CA 0.186 62.995 63.100 -0.484 0.000 0.793 233 P CB 0.395 31.664 31.700 -0.718 0.000 1.011 234 N N 0.089 118.367 118.700 -0.703 0.000 2.904 234 N HA 0.121 4.861 4.740 0.000 0.000 0.257 234 N C 0.749 175.769 175.510 -0.816 0.000 1.363 234 N CA -0.343 52.172 53.050 -0.892 0.000 0.856 234 N CB 0.195 37.942 38.487 -1.234 0.000 1.166 234 N HN 0.474 nan 8.380 nan 0.000 0.499 235 H N 0.818 119.545 119.070 -0.573 0.000 2.353 235 H HA -0.121 4.435 4.556 0.000 0.000 0.298 235 H C 0.338 175.280 175.328 -0.643 0.000 1.103 235 H CA 1.283 56.879 56.048 -0.754 0.000 1.293 235 H CB 0.044 29.073 29.762 -1.221 0.000 1.372 235 H HN 0.476 nan 8.280 nan 0.000 0.501 236 F N 1.502 121.663 119.950 0.351 0.000 2.987 236 F HA 0.201 4.728 4.527 0.000 0.000 0.302 236 F C 1.472 177.624 175.800 0.587 0.000 1.221 236 F CA -0.477 57.824 58.000 0.501 0.000 1.307 236 F CB 0.277 39.671 39.000 0.657 0.000 1.108 236 F HN -0.133 nan 8.300 nan 0.000 0.521 237 E N 1.127 121.489 120.200 0.270 0.000 2.169 237 E HA -0.230 4.121 4.350 0.000 0.000 0.202 237 E C 2.354 179.124 176.600 0.282 0.000 1.016 237 E CA 1.539 58.045 56.400 0.177 0.000 0.817 237 E CB -0.301 29.377 29.700 -0.036 0.000 0.736 237 E HN 0.658 nan 8.360 nan 0.000 0.462 238 G N -0.553 108.379 108.800 0.220 0.000 2.421 238 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 238 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 238 G C 1.016 175.803 174.900 -0.189 0.000 1.143 238 G CA 0.717 45.805 45.100 -0.020 0.000 0.784 238 G HN 0.335 nan 8.290 nan 0.000 0.541 239 H N -2.158 116.994 119.070 0.136 0.000 2.654 239 H HA 0.335 4.892 4.556 0.000 0.000 0.264 239 H C -0.448 174.652 175.328 -0.380 0.000 0.954 239 H CA -0.130 55.819 56.048 -0.165 0.000 1.199 239 H CB 0.339 29.886 29.762 -0.358 0.000 1.446 239 H HN 0.362 nan 8.280 nan 0.000 0.516 240 Y N 0.325 120.779 120.300 0.257 0.000 2.499 240 Y HA 0.335 4.885 4.550 0.000 0.000 0.347 240 Y C 0.054 175.958 175.900 0.007 0.000 0.987 240 Y CA -1.255 56.859 58.100 0.024 0.000 1.044 240 Y CB 1.424 39.763 38.460 -0.202 0.000 1.245 240 Y HN -0.085 nan 8.280 nan 0.000 0.461 241 Q N 1.715 121.594 119.800 0.133 0.000 2.296 241 Q HA 0.262 4.602 4.340 0.000 0.000 0.262 241 Q C -1.702 174.397 176.000 0.166 0.000 0.981 241 Q CA -0.121 55.800 55.803 0.196 0.000 0.905 241 Q CB 0.585 29.437 28.738 0.190 0.000 1.186 241 Q HN 0.657 nan 8.270 nan 0.000 0.399 242 Y N 2.030 122.465 120.300 0.224 0.000 2.429 242 Y HA 0.443 4.993 4.550 0.000 0.000 0.342 242 Y C -0.276 175.606 175.900 -0.029 0.000 1.004 242 Y CA -0.853 57.328 58.100 0.134 0.000 1.075 242 Y CB 1.802 40.313 38.460 0.086 0.000 1.214 242 Y HN 0.393 nan 8.280 nan 0.000 0.455 243 K N 1.883 122.235 120.400 -0.080 0.000 2.507 243 K HA 0.591 4.911 4.320 0.000 0.000 0.251 243 K C -1.824 174.613 176.600 -0.273 0.000 0.943 243 K CA -0.392 55.634 56.287 -0.436 0.000 0.794 243 K CB 1.391 32.993 32.500 -1.496 0.000 1.188 243 K HN 0.765 nan 8.250 nan 0.000 0.428 244 C N 5.436 124.614 119.300 -0.203 0.000 2.376 244 C HA 0.706 5.166 4.460 0.000 0.000 0.335 244 C C -0.475 174.342 174.990 -0.288 0.000 1.229 244 C CA -0.786 58.107 59.018 -0.208 0.000 1.867 244 C CB -0.180 27.465 27.740 -0.158 0.000 2.319 244 C HN 0.861 nan 8.230 nan 0.000 0.515 245 I N 6.645 126.965 120.570 -0.417 0.000 2.796 245 I HA 0.229 4.399 4.170 0.000 0.000 0.279 245 I C -1.999 173.615 176.117 -0.839 0.000 1.289 245 I CA -1.305 59.532 61.300 -0.772 0.000 1.021 245 I CB 1.338 38.982 38.000 -0.592 0.000 1.414 245 I HN 0.537 nan 8.210 nan 0.000 0.562 246 P HA 0.003 nan 4.420 nan 0.000 0.245 246 P C -0.410 176.625 177.300 -0.442 0.000 1.347 246 P CA 0.584 63.401 63.100 -0.470 0.000 1.314 246 P CB 0.202 31.726 31.700 -0.293 0.000 1.679 247 V N 2.960 122.664 119.914 -0.350 0.000 3.001 247 V HA 0.443 4.563 4.120 0.000 0.000 0.314 247 V C 0.182 176.238 176.094 -0.063 0.000 1.099 247 V CA -0.850 61.323 62.300 -0.212 0.000 0.989 247 V CB 2.710 34.365 31.823 -0.281 0.000 1.040 247 V HN 0.215 nan 8.190 nan 0.000 0.434 248 E N 0.691 120.913 120.200 0.036 0.000 2.221 248 E HA 0.339 4.689 4.350 0.000 0.000 0.268 248 E C -1.098 175.608 176.600 0.177 0.000 0.933 248 E CA -0.731 55.710 56.400 0.068 0.000 0.809 248 E CB 1.885 31.608 29.700 0.040 0.000 1.190 248 E HN 0.710 nan 8.360 nan 0.000 0.406 249 D N 1.533 121.989 120.400 0.094 0.000 2.608 249 D HA 0.106 4.746 4.640 0.000 0.000 0.224 249 D C -0.556 175.700 176.300 -0.072 0.000 1.123 249 D CA 0.152 54.158 54.000 0.010 0.000 1.030 249 D CB -0.224 40.553 40.800 -0.037 0.000 1.093 249 D HN 0.134 nan 8.370 nan 0.000 0.497 250 N N -0.171 118.521 118.700 -0.013 0.000 2.815 250 N HA 0.200 4.940 4.740 0.000 0.000 0.315 250 N C 0.899 176.423 175.510 0.023 0.000 1.320 250 N CA -0.439 52.621 53.050 0.016 0.000 0.846 250 N CB 1.018 39.469 38.487 -0.059 0.000 1.344 250 N HN 0.367 nan 8.380 nan 0.000 0.593 251 H N -0.792 118.283 119.070 0.008 0.000 2.729 251 H HA 0.296 4.852 4.556 0.000 0.000 0.263 251 H C 0.002 175.403 175.328 0.120 0.000 0.961 251 H CA 0.294 56.377 56.048 0.060 0.000 1.217 251 H CB 0.482 30.271 29.762 0.045 0.000 1.447 251 H HN 0.315 nan 8.280 nan 0.000 0.496 252 K N 1.408 121.547 120.400 -0.435 0.000 2.520 252 K HA 0.439 4.759 4.320 0.000 0.000 0.205 252 K C -0.013 176.559 176.600 -0.047 0.000 1.035 252 K CA 0.024 56.157 56.287 -0.257 0.000 1.188 252 K CB 0.708 32.983 32.500 -0.375 0.000 0.894 252 K HN 0.197 nan 8.250 nan 0.000 0.497 253 A N 1.617 124.498 122.820 0.101 0.000 2.303 253 A HA 0.194 4.514 4.320 0.000 0.000 0.320 253 A C -1.022 176.637 177.584 0.126 0.000 1.192 253 A CA -0.675 51.461 52.037 0.166 0.000 0.821 253 A CB 0.741 19.945 19.000 0.340 0.000 1.188 253 A HN 0.163 nan 8.150 nan 0.000 0.492 254 D N 2.908 123.339 120.400 0.051 0.000 2.767 254 D HA 0.153 4.793 4.640 0.000 0.000 0.241 254 D C 0.674 176.931 176.300 -0.072 0.000 1.187 254 D CA -0.221 53.767 54.000 -0.020 0.000 0.999 254 D CB -0.248 40.539 40.800 -0.021 0.000 1.042 254 D HN 0.456 nan 8.370 nan 0.000 0.510 255 I N 1.004 121.404 120.570 -0.283 0.000 2.614 255 I HA -0.219 3.951 4.170 0.000 0.000 0.258 255 I C 1.859 177.513 176.117 -0.772 0.000 1.189 255 I CA 0.932 61.980 61.300 -0.420 0.000 1.462 255 I CB 0.100 37.594 38.000 -0.843 0.000 1.092 255 I HN 0.338 nan 8.210 nan 0.000 0.442 256 S N 0.463 115.581 115.700 -0.969 0.000 2.370 256 S HA -0.241 4.230 4.470 0.000 0.000 0.226 256 S C 2.194 176.219 174.600 -0.958 0.000 1.033 256 S CA 1.418 58.666 58.200 -1.588 0.000 1.011 256 S CB -1.115 61.755 63.200 -0.550 0.000 0.852 256 S HN 0.663 nan 8.310 nan 0.000 0.457 257 S N 1.722 117.117 115.700 -0.507 0.000 2.372 257 S HA -0.211 4.259 4.470 0.000 0.000 0.227 257 S C 1.489 175.829 174.600 -0.434 0.000 1.044 257 S CA 1.461 59.389 58.200 -0.454 0.000 1.050 257 S CB -1.478 61.376 63.200 -0.577 0.000 0.901 257 S HN 0.831 nan 8.310 nan 0.000 0.447 258 W N 0.757 121.862 121.300 -0.325 0.000 2.699 258 W HA 0.336 4.996 4.660 0.000 0.000 0.249 258 W C 1.590 178.069 176.519 -0.066 0.000 1.280 258 W CA -0.901 56.338 57.345 -0.177 0.000 1.345 258 W CB -0.921 28.441 29.460 -0.163 0.000 1.128 258 W HN 0.128 nan 8.180 nan 0.000 0.642 259 F N 0.402 120.347 119.950 -0.008 0.000 2.063 259 F HA -0.359 4.168 4.527 0.000 0.000 0.298 259 F C 2.291 178.063 175.800 -0.047 0.000 1.105 259 F CA 1.225 59.129 58.000 -0.160 0.000 1.215 259 F CB -1.454 37.182 39.000 -0.606 0.000 0.972 259 F HN -0.127 nan 8.300 nan 0.000 0.483 260 M N -0.337 119.367 119.600 0.174 0.000 2.086 260 M HA -0.189 4.292 4.480 0.000 0.000 0.261 260 M C 2.223 178.625 176.300 0.170 0.000 1.067 260 M CA 1.435 56.831 55.300 0.160 0.000 1.116 260 M CB -1.565 31.105 32.600 0.116 0.000 1.348 260 M HN 0.291 nan 8.290 nan 0.000 0.407 261 E N 0.097 120.391 120.200 0.157 0.000 2.058 261 E HA -0.174 4.176 4.350 0.000 0.000 0.194 261 E C 1.966 178.709 176.600 0.238 0.000 0.997 261 E CA 1.523 58.030 56.400 0.179 0.000 0.801 261 E CB 0.069 29.880 29.700 0.186 0.000 0.746 261 E HN 0.421 nan 8.360 nan 0.000 0.450 262 A N 1.199 124.176 122.820 0.260 0.000 1.858 262 A HA -0.169 4.151 4.320 0.000 0.000 0.216 262 A C 2.211 179.994 177.584 0.331 0.000 1.190 262 A CA 1.527 53.729 52.037 0.276 0.000 0.617 262 A CB -0.748 18.402 19.000 0.250 0.000 0.827 262 A HN 0.351 nan 8.150 nan 0.000 0.443 263 I N -0.282 120.488 120.570 0.333 0.000 2.151 263 I HA -0.331 3.839 4.170 0.000 0.000 0.243 263 I C 2.551 178.887 176.117 0.365 0.000 1.080 263 I CA 1.865 63.424 61.300 0.431 0.000 1.339 263 I CB -0.598 37.579 38.000 0.295 0.000 1.039 263 I HN 0.473 nan 8.210 nan 0.000 0.409 264 E N 0.115 120.476 120.200 0.269 0.000 2.021 264 E HA -0.310 4.040 4.350 0.000 0.000 0.200 264 E C 2.161 178.901 176.600 0.234 0.000 1.015 264 E CA 2.039 58.569 56.400 0.217 0.000 0.824 264 E CB -0.456 29.356 29.700 0.186 0.000 0.762 264 E HN 0.434 nan 8.360 nan 0.000 0.454 265 Y N 1.543 121.926 120.300 0.138 0.000 2.062 265 Y HA -0.305 4.245 4.550 0.000 0.000 0.276 265 Y C 2.064 178.037 175.900 0.120 0.000 1.189 265 Y CA 1.808 59.977 58.100 0.116 0.000 1.130 265 Y CB -0.387 38.138 38.460 0.109 0.000 0.959 265 Y HN 0.018 nan 8.280 nan 0.000 0.499 266 I N -0.140 120.523 120.570 0.155 0.000 2.163 266 I HA -0.347 3.823 4.170 0.000 0.000 0.243 266 I C 2.156 178.322 176.117 0.082 0.000 1.085 266 I CA 1.766 63.098 61.300 0.053 0.000 1.347 266 I CB -0.571 37.423 38.000 -0.011 0.000 1.044 266 I HN 0.261 nan 8.210 nan 0.000 0.408 267 D N 1.103 121.627 120.400 0.206 0.000 2.149 267 D HA -0.169 4.471 4.640 0.000 0.000 0.198 267 D C 2.234 178.517 176.300 -0.029 0.000 0.990 267 D CA 1.584 55.652 54.000 0.114 0.000 0.839 267 D CB -0.063 40.821 40.800 0.141 0.000 0.948 267 D HN 0.376 nan 8.370 nan 0.000 0.460 268 A N 0.987 123.788 122.820 -0.033 0.000 1.849 268 A HA -0.193 4.127 4.320 0.000 0.000 0.217 268 A C 2.574 180.078 177.584 -0.134 0.000 1.202 268 A CA 1.842 53.832 52.037 -0.078 0.000 0.629 268 A CB -0.986 17.965 19.000 -0.082 0.000 0.834 268 A HN 0.156 nan 8.150 nan 0.000 0.447 269 V N 0.800 120.580 119.914 -0.223 0.000 2.568 269 V HA -0.272 3.848 4.120 0.000 0.000 0.253 269 V C 2.498 178.531 176.094 -0.101 0.000 1.072 269 V CA 2.328 64.521 62.300 -0.179 0.000 1.084 269 V CB -0.869 30.813 31.823 -0.234 0.000 0.676 269 V HN 0.726 nan 8.190 nan 0.000 0.469 270 K N 0.354 120.664 120.400 -0.151 0.000 2.057 270 K HA -0.217 4.103 4.320 0.000 0.000 0.206 270 K C 1.716 178.162 176.600 -0.255 0.000 1.050 270 K CA 1.894 57.964 56.287 -0.361 0.000 0.935 270 K CB -0.215 31.841 32.500 -0.739 0.000 0.715 270 K HN 0.469 nan 8.250 nan 0.000 0.439 271 D N 0.510 120.808 120.400 -0.171 0.000 2.224 271 D HA -0.093 4.547 4.640 0.000 0.000 0.205 271 D C 1.623 177.878 176.300 -0.074 0.000 0.965 271 D CA 0.884 54.816 54.000 -0.112 0.000 0.852 271 D CB -0.176 40.577 40.800 -0.078 0.000 0.947 271 D HN 0.323 nan 8.370 nan 0.000 0.494 272 C N 0.584 119.844 119.300 -0.066 0.000 2.573 272 C HA 0.228 4.688 4.460 0.000 0.000 0.273 272 C C 1.008 175.981 174.990 -0.029 0.000 1.346 272 C CA -0.524 58.470 59.018 -0.040 0.000 1.702 272 C CB -1.398 26.320 27.740 -0.037 0.000 1.751 272 C HN 0.324 nan 8.230 nan 0.000 0.583 273 R N -0.112 120.365 120.500 -0.038 0.000 3.525 273 R HA -0.162 4.178 4.340 0.000 0.000 0.276 273 R C 0.781 177.095 176.300 0.024 0.000 1.116 273 R CA 0.280 56.374 56.100 -0.009 0.000 0.745 273 R CB -1.766 28.533 30.300 -0.002 0.000 1.185 273 R HN 0.745 nan 8.270 nan 0.000 0.454 274 G N -0.151 108.663 108.800 0.024 0.000 2.695 274 G HA2 0.635 4.595 3.960 0.000 0.000 0.213 274 G HA3 0.635 4.595 3.960 0.000 0.000 0.213 274 G C -0.465 174.496 174.900 0.101 0.000 1.406 274 G CA -0.626 44.498 45.100 0.041 0.000 1.049 274 G HN 0.149 nan 8.290 nan 0.000 0.573 275 R N -0.856 119.689 120.500 0.074 0.000 2.518 275 R HA 0.397 4.737 4.340 0.000 0.000 0.287 275 R C -1.567 174.761 176.300 0.047 0.000 1.135 275 R CA -0.460 55.696 56.100 0.093 0.000 0.967 275 R CB 2.155 32.445 30.300 -0.017 0.000 1.212 275 R HN 0.308 nan 8.270 nan 0.000 0.422 276 V N 3.480 123.452 119.914 0.096 0.000 2.617 276 V HA 0.407 4.527 4.120 0.000 0.000 0.298 276 V C -0.224 175.931 176.094 0.103 0.000 1.048 276 V CA -0.887 61.461 62.300 0.081 0.000 0.964 276 V CB 1.752 33.624 31.823 0.082 0.000 1.004 276 V HN 0.524 nan 8.190 nan 0.000 0.466 277 L N 5.180 126.469 121.223 0.110 0.000 2.337 277 L HA 0.536 4.876 4.340 0.000 0.000 0.269 277 L C -0.379 176.615 176.870 0.207 0.000 1.018 277 L CA 0.068 54.999 54.840 0.151 0.000 0.876 277 L CB 1.139 43.260 42.059 0.104 0.000 1.236 277 L HN 0.451 nan 8.230 nan 0.000 0.436 278 V N 5.669 125.677 119.914 0.157 0.000 2.555 278 V HA 0.368 4.488 4.120 0.000 0.000 0.286 278 V C 0.152 176.340 176.094 0.158 0.000 1.044 278 V CA -0.163 62.200 62.300 0.106 0.000 1.026 278 V CB 0.293 32.154 31.823 0.064 0.000 0.981 278 V HN 0.916 nan 8.190 nan 0.000 0.480 279 H N 2.196 121.298 119.070 0.054 0.000 3.064 279 H HA 0.721 5.278 4.556 0.000 0.000 0.352 279 H C -1.093 174.248 175.328 0.023 0.000 1.260 279 H CA -0.548 55.526 56.048 0.043 0.000 1.160 279 H CB 1.954 31.748 29.762 0.053 0.000 1.879 279 H HN 0.624 nan 8.280 nan 0.000 0.544 280 S N 1.094 116.880 115.700 0.142 0.000 2.661 280 S HA 0.134 4.604 4.470 0.000 0.000 0.285 280 S C 1.055 175.731 174.600 0.127 0.000 1.138 280 S CA -0.417 57.833 58.200 0.082 0.000 0.855 280 S CB 2.846 66.071 63.200 0.041 0.000 1.136 280 S HN 0.868 nan 8.310 nan 0.000 0.484 281 Q N 0.824 120.675 119.800 0.086 0.000 2.007 281 Q HA -0.304 4.036 4.340 0.000 0.000 0.214 281 Q C 1.833 177.852 176.000 0.032 0.000 1.031 281 Q CA 2.938 58.778 55.803 0.063 0.000 0.886 281 Q CB -0.782 27.978 28.738 0.037 0.000 0.992 281 Q HN 0.961 nan 8.270 nan 0.000 0.415 282 A N -1.335 121.494 122.820 0.014 0.000 2.169 282 A HA 0.385 4.706 4.320 0.000 0.000 0.210 282 A C 1.322 178.891 177.584 -0.025 0.000 1.168 282 A CA 0.791 52.818 52.037 -0.017 0.000 0.813 282 A CB 0.117 19.107 19.000 -0.016 0.000 0.861 282 A HN 0.908 nan 8.150 nan 0.000 0.481 283 G N -0.503 108.304 108.800 0.011 0.000 2.256 283 G HA2 -0.229 3.731 3.960 0.000 0.000 0.272 283 G HA3 -0.229 3.731 3.960 0.000 0.000 0.272 283 G C 0.463 175.376 174.900 0.021 0.000 1.076 283 G CA 0.674 45.788 45.100 0.024 0.000 0.882 283 G HN 0.474 nan 8.290 nan 0.000 0.497 284 I N -1.276 119.310 120.570 0.027 0.000 3.739 284 I HA 0.153 4.323 4.170 0.000 0.000 0.272 284 I C 2.186 178.337 176.117 0.055 0.000 1.167 284 I CA 0.929 62.242 61.300 0.022 0.000 1.386 284 I CB 0.040 38.039 38.000 -0.002 0.000 1.490 284 I HN 0.270 nan 8.210 nan 0.000 0.452 285 S N 0.729 116.470 115.700 0.069 0.000 2.460 285 S HA 0.109 4.579 4.470 0.000 0.000 0.185 285 S C 1.998 176.751 174.600 0.256 0.000 0.908 285 S CA 0.299 58.576 58.200 0.129 0.000 0.894 285 S CB -0.098 63.117 63.200 0.026 0.000 0.855 285 S HN 0.081 nan 8.310 nan 0.000 0.574 286 R N 1.300 121.975 120.500 0.290 0.000 2.154 286 R HA -0.128 4.212 4.340 0.000 0.000 0.236 286 R C 2.672 179.054 176.300 0.137 0.000 1.121 286 R CA 2.238 58.498 56.100 0.267 0.000 0.915 286 R CB -1.048 29.358 30.300 0.178 0.000 0.856 286 R HN 0.663 nan 8.270 nan 0.000 0.431 287 S N 0.435 116.188 115.700 0.088 0.000 2.440 287 S HA -0.161 4.309 4.470 0.000 0.000 0.240 287 S C 2.059 176.712 174.600 0.088 0.000 1.014 287 S CA 1.133 59.373 58.200 0.065 0.000 0.980 287 S CB -0.262 62.980 63.200 0.069 0.000 0.775 287 S HN 0.469 nan 8.310 nan 0.000 0.499 288 A N 1.972 124.860 122.820 0.113 0.000 1.855 288 A HA 0.063 4.383 4.320 0.000 0.000 0.213 288 A C 2.434 180.109 177.584 0.151 0.000 1.195 288 A CA 1.646 53.753 52.037 0.117 0.000 0.610 288 A CB -1.625 17.445 19.000 0.117 0.000 0.837 288 A HN 0.492 nan 8.150 nan 0.000 0.444 289 T N 0.926 115.602 114.554 0.204 0.000 2.620 289 T HA -0.234 4.116 4.350 0.000 0.000 0.267 289 T C 1.777 176.550 174.700 0.121 0.000 1.044 289 T CA 1.953 64.184 62.100 0.218 0.000 1.161 289 T CB -0.578 68.448 68.868 0.263 0.000 0.862 289 T HN 0.405 nan 8.240 nan 0.000 0.438 290 I N 0.387 121.035 120.570 0.130 0.000 2.226 290 I HA -0.186 3.984 4.170 0.000 0.000 0.245 290 I C 2.715 178.884 176.117 0.087 0.000 1.100 290 I CA 0.898 62.262 61.300 0.106 0.000 1.374 290 I CB -0.466 37.607 38.000 0.121 0.000 1.057 290 I HN 0.350 nan 8.210 nan 0.000 0.413 291 C N 0.611 119.968 119.300 0.094 0.000 2.422 291 C HA -0.118 4.342 4.460 0.000 0.000 0.279 291 C C 2.731 177.810 174.990 0.148 0.000 1.305 291 C CA 0.597 59.677 59.018 0.104 0.000 1.757 291 C CB -0.964 26.819 27.740 0.071 0.000 1.962 291 C HN 0.435 nan 8.230 nan 0.000 0.499 292 L N 0.856 122.148 121.223 0.116 0.000 2.005 292 L HA -0.122 4.218 4.340 0.000 0.000 0.207 292 L C 2.932 179.843 176.870 0.069 0.000 1.072 292 L CA 1.646 56.558 54.840 0.120 0.000 0.744 292 L CB -0.922 41.228 42.059 0.151 0.000 0.895 292 L HN 0.294 nan 8.230 nan 0.000 0.433 293 A N -0.519 122.247 122.820 -0.090 0.000 1.903 293 A HA -0.338 3.982 4.320 0.000 0.000 0.219 293 A C 2.220 179.843 177.584 0.065 0.000 1.191 293 A CA 2.161 54.054 52.037 -0.241 0.000 0.638 293 A CB -1.158 17.102 19.000 -1.233 0.000 0.823 293 A HN 0.525 nan 8.150 nan 0.000 0.451 294 Y N 0.423 120.708 120.300 -0.024 0.000 2.128 294 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 294 Y C 2.025 177.967 175.900 0.070 0.000 1.154 294 Y CA 2.034 60.172 58.100 0.063 0.000 1.149 294 Y CB -0.254 38.252 38.460 0.076 0.000 0.976 294 Y HN 0.237 nan 8.280 nan 0.000 0.505 295 L N -0.613 120.726 121.223 0.193 0.000 2.017 295 L HA -0.280 4.060 4.340 0.000 0.000 0.208 295 L C 2.594 179.440 176.870 -0.040 0.000 1.073 295 L CA 1.593 56.472 54.840 0.065 0.000 0.745 295 L CB -0.630 41.469 42.059 0.068 0.000 0.894 295 L HN 0.334 nan 8.230 nan 0.000 0.432 296 M N -0.971 118.633 119.600 0.007 0.000 2.073 296 M HA -0.299 4.181 4.480 0.000 0.000 0.258 296 M C 2.375 178.622 176.300 -0.087 0.000 1.070 296 M CA 2.004 57.288 55.300 -0.026 0.000 1.103 296 M CB -0.443 32.166 32.600 0.015 0.000 1.321 296 M HN 0.310 nan 8.290 nan 0.000 0.405 297 M N 0.722 120.285 119.600 -0.061 0.000 2.218 297 M HA -0.177 4.303 4.480 0.000 0.000 0.262 297 M C 2.095 178.295 176.300 -0.166 0.000 1.081 297 M CA 1.871 57.109 55.300 -0.102 0.000 1.100 297 M CB -0.341 32.272 32.600 0.022 0.000 1.258 297 M HN -0.118 nan 8.290 nan 0.000 0.438 298 K N 0.420 120.641 120.400 -0.298 0.000 2.034 298 K HA -0.174 4.146 4.320 0.000 0.000 0.214 298 K C 1.820 178.326 176.600 -0.156 0.000 1.051 298 K CA 1.582 57.694 56.287 -0.293 0.000 0.931 298 K CB -0.586 31.587 32.500 -0.546 0.000 0.715 298 K HN 0.402 nan 8.250 nan 0.000 0.446 299 K N 0.581 120.898 120.400 -0.138 0.000 2.374 299 K HA 0.098 4.418 4.320 0.000 0.000 0.196 299 K C -0.368 176.177 176.600 -0.093 0.000 1.023 299 K CA -0.145 56.083 56.287 -0.100 0.000 1.103 299 K CB 0.396 32.828 32.500 -0.113 0.000 0.848 299 K HN 0.184 nan 8.250 nan 0.000 0.528 300 R N 0.604 121.044 120.500 -0.100 0.000 2.564 300 R HA -0.151 4.190 4.340 0.000 0.000 0.298 300 R C -0.275 175.980 176.300 -0.075 0.000 1.011 300 R CA 0.577 56.622 56.100 -0.092 0.000 0.867 300 R CB -1.846 28.406 30.300 -0.081 0.000 2.352 300 R HN 0.126 nan 8.270 nan 0.000 0.511 301 V N -1.438 118.435 119.914 -0.069 0.000 3.232 301 V HA 0.641 4.762 4.120 0.000 0.000 0.303 301 V C 0.059 176.138 176.094 -0.026 0.000 1.311 301 V CA -1.466 60.808 62.300 -0.044 0.000 1.061 301 V CB 2.218 34.015 31.823 -0.043 0.000 1.085 301 V HN 0.329 nan 8.190 nan 0.000 0.447 302 R N 1.124 121.622 120.500 -0.003 0.000 2.543 302 R HA 0.270 4.610 4.340 0.000 0.000 0.277 302 R C 1.070 177.397 176.300 0.045 0.000 1.074 302 R CA -0.225 55.883 56.100 0.012 0.000 1.076 302 R CB 0.784 31.095 30.300 0.019 0.000 0.993 302 R HN 0.922 nan 8.270 nan 0.000 0.459 303 L N 3.460 124.712 121.223 0.049 0.000 2.089 303 L HA -0.244 4.096 4.340 0.000 0.000 0.213 303 L C 2.021 178.968 176.870 0.129 0.000 1.079 303 L CA 2.034 56.928 54.840 0.089 0.000 0.758 303 L CB -0.565 41.533 42.059 0.066 0.000 0.891 303 L HN 0.758 nan 8.230 nan 0.000 0.433 304 E N -0.356 119.897 120.200 0.088 0.000 2.012 304 E HA -0.330 4.020 4.350 0.000 0.000 0.197 304 E C 2.137 178.843 176.600 0.176 0.000 1.007 304 E CA 1.637 58.104 56.400 0.112 0.000 0.816 304 E CB -0.364 29.375 29.700 0.065 0.000 0.762 304 E HN 0.725 nan 8.360 nan 0.000 0.451 305 E N 0.099 120.374 120.200 0.124 0.000 2.049 305 E HA -0.277 4.073 4.350 0.000 0.000 0.198 305 E C 1.944 178.648 176.600 0.174 0.000 1.007 305 E CA 1.424 57.899 56.400 0.126 0.000 0.809 305 E CB -0.274 29.469 29.700 0.071 0.000 0.749 305 E HN 0.350 nan 8.360 nan 0.000 0.450 306 A N 0.814 123.730 122.820 0.160 0.000 1.841 306 A HA -0.220 4.100 4.320 0.000 0.000 0.216 306 A C 2.097 179.843 177.584 0.271 0.000 1.199 306 A CA 1.641 53.791 52.037 0.189 0.000 0.621 306 A CB -1.301 17.786 19.000 0.146 0.000 0.835 306 A HN 0.543 nan 8.150 nan 0.000 0.445 307 F N 0.894 120.913 119.950 0.115 0.000 2.106 307 F HA -0.288 4.239 4.527 0.000 0.000 0.299 307 F C 2.352 178.214 175.800 0.102 0.000 1.082 307 F CA 2.432 60.495 58.000 0.105 0.000 1.244 307 F CB -0.074 38.979 39.000 0.088 0.000 0.997 307 F HN 0.274 nan 8.300 nan 0.000 0.486 308 E N -0.234 120.095 120.200 0.214 0.000 2.006 308 E HA -0.244 4.106 4.350 0.000 0.000 0.192 308 E C 2.162 178.790 176.600 0.048 0.000 0.993 308 E CA 1.443 57.901 56.400 0.096 0.000 0.808 308 E CB -1.330 28.458 29.700 0.146 0.000 0.764 308 E HN 0.496 nan 8.360 nan 0.000 0.449 309 F N 1.606 121.552 119.950 -0.007 0.000 2.167 309 F HA -0.285 4.242 4.527 0.000 0.000 0.301 309 F C 1.960 177.723 175.800 -0.062 0.000 1.066 309 F CA 1.381 59.366 58.000 -0.024 0.000 1.285 309 F CB 0.053 39.051 39.000 -0.003 0.000 1.032 309 F HN -0.147 nan 8.300 nan 0.000 0.495 310 V N -0.550 119.352 119.914 -0.019 0.000 2.685 310 V HA -0.112 4.008 4.120 0.000 0.000 0.244 310 V C 2.333 178.284 176.094 -0.239 0.000 1.054 310 V CA 1.092 63.309 62.300 -0.138 0.000 1.076 310 V CB -0.548 31.264 31.823 -0.017 0.000 0.725 310 V HN 0.083 nan 8.190 nan 0.000 0.467 311 K N 0.818 121.044 120.400 -0.290 0.000 2.152 311 K HA -0.211 4.109 4.320 0.000 0.000 0.206 311 K C 2.140 178.618 176.600 -0.203 0.000 1.048 311 K CA 1.555 57.666 56.287 -0.292 0.000 0.933 311 K CB -0.321 31.995 32.500 -0.306 0.000 0.721 311 K HN 0.575 nan 8.250 nan 0.000 0.447 312 Q N -0.088 119.587 119.800 -0.209 0.000 2.291 312 Q HA -0.067 4.273 4.340 0.000 0.000 0.205 312 Q C 1.889 177.758 176.000 -0.218 0.000 0.970 312 Q CA 0.946 56.630 55.803 -0.197 0.000 0.876 312 Q CB 0.121 28.725 28.738 -0.223 0.000 0.935 312 Q HN 0.094 nan 8.270 nan 0.000 0.455 313 R N 0.204 120.547 120.500 -0.262 0.000 2.064 313 R HA 0.143 4.483 4.340 0.000 0.000 0.221 313 R C 0.701 176.911 176.300 -0.150 0.000 1.136 313 R CA 0.790 56.751 56.100 -0.231 0.000 0.980 313 R CB -0.085 30.048 30.300 -0.279 0.000 0.876 313 R HN -0.021 nan 8.270 nan 0.000 0.437 314 R N 1.766 122.184 120.500 -0.137 0.000 2.547 314 R HA 0.141 4.481 4.340 0.000 0.000 0.280 314 R C 0.314 176.550 176.300 -0.106 0.000 1.630 314 R CA 0.040 56.084 56.100 -0.092 0.000 1.470 314 R CB 0.556 30.821 30.300 -0.058 0.000 1.178 314 R HN 0.190 nan 8.270 nan 0.000 0.591 315 S N 1.769 117.409 115.700 -0.100 0.000 2.461 315 S HA -0.205 4.265 4.470 0.000 0.000 0.249 315 S C 1.434 175.986 174.600 -0.079 0.000 1.012 315 S CA 1.084 59.227 58.200 -0.096 0.000 0.982 315 S CB -0.335 62.823 63.200 -0.069 0.000 0.764 315 S HN 0.554 nan 8.310 nan 0.000 0.506 316 I N 1.501 122.033 120.570 -0.064 0.000 2.928 316 I HA 0.136 4.306 4.170 0.000 0.000 0.266 316 I C 0.904 176.996 176.117 -0.041 0.000 1.234 316 I CA -0.406 60.868 61.300 -0.043 0.000 1.483 316 I CB -0.912 37.069 38.000 -0.032 0.000 1.097 316 I HN 0.256 nan 8.210 nan 0.000 0.455 317 I N 0.806 121.331 120.570 -0.074 0.000 3.075 317 I HA -0.205 3.965 4.170 0.000 0.000 0.320 317 I C 0.783 176.905 176.117 0.008 0.000 1.211 317 I CA 1.036 62.294 61.300 -0.070 0.000 1.463 317 I CB -0.074 37.791 38.000 -0.225 0.000 1.308 317 I HN 0.142 nan 8.210 nan 0.000 0.553 318 S N 6.683 122.433 115.700 0.083 0.000 2.891 318 S HA 0.277 4.747 4.470 0.000 0.000 0.141 318 S C -2.605 172.047 174.600 0.087 0.000 0.993 318 S CA -0.915 57.361 58.200 0.128 0.000 1.051 318 S CB 0.361 63.585 63.200 0.039 0.000 1.657 318 S HN 0.277 nan 8.310 nan 0.000 0.482 319 P HA 0.147 nan 4.420 nan 0.000 0.266 319 P C -0.176 177.097 177.300 -0.044 0.000 1.215 319 P CA -0.077 63.122 63.100 0.165 0.000 0.763 319 P CB 0.071 31.963 31.700 0.321 0.000 0.806 320 N N 2.617 121.147 118.700 -0.282 0.000 2.395 320 N HA -0.080 4.660 4.740 0.000 0.000 0.246 320 N C 0.616 175.964 175.510 -0.271 0.000 1.246 320 N CA 0.161 52.919 53.050 -0.487 0.000 0.879 320 N CB -0.235 37.899 38.487 -0.588 0.000 1.098 320 N HN 0.272 nan 8.380 nan 0.000 0.444 321 F N 0.142 120.064 119.950 -0.047 0.000 2.063 321 F HA -0.350 4.177 4.527 0.000 0.000 0.297 321 F C 2.837 178.678 175.800 0.069 0.000 1.099 321 F CA 1.577 59.581 58.000 0.008 0.000 1.220 321 F CB -0.806 38.189 39.000 -0.009 0.000 0.972 321 F HN 0.694 nan 8.300 nan 0.000 0.487 322 S N 0.380 116.231 115.700 0.252 0.000 2.369 322 S HA -0.259 4.211 4.470 0.000 0.000 0.225 322 S C 1.962 176.815 174.600 0.422 0.000 1.043 322 S CA 1.918 60.292 58.200 0.290 0.000 1.074 322 S CB -0.861 62.506 63.200 0.278 0.000 0.962 322 S HN 0.391 nan 8.310 nan 0.000 0.433 323 F N 0.065 120.106 119.950 0.151 0.000 2.161 323 F HA -0.165 4.362 4.527 0.000 0.000 0.300 323 F C 2.612 178.527 175.800 0.191 0.000 1.089 323 F CA 1.003 59.103 58.000 0.168 0.000 1.282 323 F CB -0.348 38.742 39.000 0.151 0.000 1.010 323 F HN 0.316 nan 8.300 nan 0.000 0.485 324 M N 1.009 120.831 119.600 0.370 0.000 2.080 324 M HA -0.116 4.365 4.480 0.000 0.000 0.260 324 M C 2.352 178.784 176.300 0.220 0.000 1.068 324 M CA 1.873 57.325 55.300 0.252 0.000 1.109 324 M CB -1.315 31.415 32.600 0.217 0.000 1.342 324 M HN 0.065 nan 8.290 nan 0.000 0.405 325 G N -1.186 107.748 108.800 0.223 0.000 2.421 325 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 325 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 325 G C 1.421 176.442 174.900 0.203 0.000 1.171 325 G CA 0.763 45.970 45.100 0.178 0.000 0.775 325 G HN 0.593 nan 8.290 nan 0.000 0.543 326 Q N -0.340 119.610 119.800 0.250 0.000 2.170 326 Q HA 0.091 4.431 4.340 0.000 0.000 0.203 326 Q C 2.537 178.768 176.000 0.384 0.000 0.976 326 Q CA 0.584 56.549 55.803 0.271 0.000 0.858 326 Q CB -0.186 28.685 28.738 0.221 0.000 0.907 326 Q HN 0.424 nan 8.270 nan 0.000 0.433 327 L N 0.022 121.457 121.223 0.354 0.000 2.291 327 L HA -0.140 4.200 4.340 0.000 0.000 0.214 327 L C 1.975 179.001 176.870 0.260 0.000 1.120 327 L CA 0.591 55.621 54.840 0.317 0.000 0.799 327 L CB -0.034 42.168 42.059 0.238 0.000 0.925 327 L HN 0.258 nan 8.230 nan 0.000 0.446 328 L N -1.260 120.086 121.223 0.205 0.000 2.084 328 L HA -0.163 4.177 4.340 0.000 0.000 0.202 328 L C 2.573 179.529 176.870 0.142 0.000 1.074 328 L CA 0.926 55.847 54.840 0.135 0.000 0.757 328 L CB -0.467 41.651 42.059 0.098 0.000 0.918 328 L HN 0.253 nan 8.230 nan 0.000 0.444 329 Q N -0.099 119.806 119.800 0.175 0.000 2.096 329 Q HA -0.311 4.030 4.340 0.000 0.000 0.208 329 Q C 2.201 178.325 176.000 0.207 0.000 0.993 329 Q CA 2.402 58.305 55.803 0.167 0.000 0.862 329 Q CB -0.234 28.612 28.738 0.181 0.000 0.915 329 Q HN 0.402 nan 8.270 nan 0.000 0.416 330 F N 1.273 121.305 119.950 0.137 0.000 2.234 330 F HA -0.113 4.414 4.527 0.000 0.000 0.299 330 F C 2.072 177.904 175.800 0.054 0.000 1.087 330 F CA 1.788 59.869 58.000 0.134 0.000 1.340 330 F CB -0.279 38.851 39.000 0.217 0.000 1.031 330 F HN 0.207 nan 8.300 nan 0.000 0.500 331 E N 0.262 120.438 120.200 -0.040 0.000 2.038 331 E HA -0.266 4.084 4.350 0.000 0.000 0.195 331 E C 2.357 178.844 176.600 -0.188 0.000 1.000 331 E CA 2.120 58.422 56.400 -0.164 0.000 0.803 331 E CB -0.301 29.383 29.700 -0.027 0.000 0.750 331 E HN 0.523 nan 8.360 nan 0.000 0.448 332 S N 0.502 116.148 115.700 -0.090 0.000 2.368 332 S HA -0.335 4.135 4.470 0.000 0.000 0.226 332 S C 2.055 176.587 174.600 -0.114 0.000 1.044 332 S CA 1.758 59.914 58.200 -0.073 0.000 1.062 332 S CB -0.764 62.422 63.200 -0.024 0.000 0.931 332 S HN 0.382 nan 8.310 nan 0.000 0.440 333 Q N 0.651 120.373 119.800 -0.131 0.000 2.077 333 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 333 Q C 2.472 178.336 176.000 -0.227 0.000 0.989 333 Q CA 1.845 57.564 55.803 -0.140 0.000 0.853 333 Q CB -0.646 28.043 28.738 -0.082 0.000 0.907 333 Q HN 0.514 nan 8.270 nan 0.000 0.418 334 V N 1.039 120.694 119.914 -0.432 0.000 2.392 334 V HA -0.249 3.871 4.120 0.000 0.000 0.249 334 V C 2.096 178.057 176.094 -0.221 0.000 1.059 334 V CA 1.516 63.572 62.300 -0.407 0.000 1.051 334 V CB -0.446 31.017 31.823 -0.600 0.000 0.658 334 V HN 0.358 nan 8.190 nan 0.000 0.455 335 L N -0.405 120.708 121.223 -0.183 0.000 2.156 335 L HA 0.090 4.430 4.340 0.000 0.000 0.208 335 L C 1.784 178.603 176.870 -0.085 0.000 1.095 335 L CA 0.524 55.294 54.840 -0.115 0.000 0.770 335 L CB -0.651 41.352 42.059 -0.093 0.000 0.914 335 L HN 0.357 nan 8.230 nan 0.000 0.439 336 A N 0.000 122.770 122.820 -0.083 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 336 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486