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_C 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 0.000 176.391 176.300 0.151 0.000 1.140 193 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 193 M CB 0.000 32.337 32.600 -0.438 0.000 1.302 194 G N 0.314 109.123 108.800 0.016 0.000 2.317 194 G HA2 0.305 4.266 3.960 0.000 0.000 0.227 194 G HA3 0.305 4.266 3.960 0.000 0.000 0.227 194 G C 1.154 176.000 174.900 -0.089 0.000 1.042 194 G CA 0.884 45.971 45.100 -0.022 0.000 0.623 194 G HN 2.742 nan 8.290 nan 0.000 0.509 195 G N -0.830 107.816 108.800 -0.257 0.000 2.592 195 G HA2 0.438 4.399 3.960 0.000 0.000 0.685 195 G HA3 0.438 4.399 3.960 0.000 0.000 0.685 195 G C -3.025 171.690 174.900 -0.308 0.000 1.278 195 G CA -0.018 44.827 45.100 -0.424 0.000 0.822 195 G HN 0.700 nan 8.290 nan 0.000 0.652 196 P HA 0.459 nan 4.420 nan 0.000 0.275 196 P C 0.101 177.489 177.300 0.147 0.000 1.228 196 P CA -0.493 62.673 63.100 0.110 0.000 0.786 196 P CB 1.270 33.071 31.700 0.168 0.000 0.927 197 V N 2.372 122.350 119.914 0.108 0.000 2.509 197 V HA 0.143 4.263 4.120 0.000 0.000 0.284 197 V C 0.729 176.707 176.094 -0.193 0.000 1.047 197 V CA -0.400 61.886 62.300 -0.022 0.000 0.952 197 V CB 0.933 32.717 31.823 -0.065 0.000 0.988 197 V HN 0.543 nan 8.190 nan 0.000 0.469 198 E N 4.047 123.981 120.200 -0.443 0.000 2.003 198 E HA 0.112 4.463 4.350 0.000 0.000 0.279 198 E C 0.347 176.615 176.600 -0.553 0.000 1.132 198 E CA -0.506 55.275 56.400 -1.032 0.000 0.888 198 E CB 0.560 29.683 29.700 -0.962 0.000 1.056 198 E HN 0.553 nan 8.360 nan 0.000 0.399 199 I N 4.125 124.433 120.570 -0.437 0.000 2.162 199 I HA -0.074 4.096 4.170 0.000 0.000 0.238 199 I C 1.163 177.208 176.117 -0.120 0.000 1.076 199 I CA 1.096 62.289 61.300 -0.178 0.000 1.353 199 I CB -0.632 37.320 38.000 -0.080 0.000 1.063 199 I HN 0.537 nan 8.210 nan 0.000 0.408 200 L N -0.488 120.541 121.223 -0.323 0.000 2.354 200 L HA 0.269 4.609 4.340 0.000 0.000 0.264 200 L C -1.646 175.000 176.870 -0.374 0.000 1.008 200 L CA -1.583 53.046 54.840 -0.352 0.000 0.819 200 L CB 2.048 43.684 42.059 -0.705 0.000 1.339 200 L HN -0.207 nan 8.230 nan 0.000 0.420 201 P HA -0.214 nan 4.420 nan 0.000 0.218 201 P C 0.651 178.079 177.300 0.212 0.000 1.150 201 P CA 1.719 64.862 63.100 0.073 0.000 0.841 201 P CB 0.048 31.862 31.700 0.190 0.000 0.784 202 F N -4.026 116.001 119.950 0.128 0.000 2.682 202 F HA 0.480 5.008 4.527 0.000 0.000 0.308 202 F C 0.093 175.977 175.800 0.140 0.000 1.093 202 F CA -0.923 57.160 58.000 0.137 0.000 1.244 202 F CB -0.177 38.857 39.000 0.058 0.000 1.052 202 F HN -0.285 nan 8.300 nan 0.000 0.573 203 L N 1.513 122.430 121.223 -0.509 0.000 2.372 203 L HA 0.591 4.931 4.340 0.000 0.000 0.274 203 L C -1.911 174.872 176.870 -0.146 0.000 0.988 203 L CA -1.051 53.570 54.840 -0.365 0.000 0.833 203 L CB 1.031 42.656 42.059 -0.723 0.000 1.236 203 L HN 0.094 nan 8.230 nan 0.000 0.410 204 Y N 4.435 124.658 120.300 -0.128 0.000 2.524 204 Y HA 0.717 5.268 4.550 0.001 0.000 0.344 204 Y C -0.725 175.166 175.900 -0.016 0.000 1.012 204 Y CA -0.903 57.161 58.100 -0.060 0.000 1.068 204 Y CB 2.160 40.602 38.460 -0.031 0.000 1.249 204 Y HN 0.522 nan 8.280 nan 0.000 0.468 205 L N 1.618 122.924 121.223 0.139 0.000 2.346 205 L HA 0.977 5.317 4.340 0.000 0.000 0.276 205 L C -0.270 176.705 176.870 0.175 0.000 1.006 205 L CA 0.003 54.914 54.840 0.119 0.000 0.817 205 L CB 1.539 43.627 42.059 0.048 0.000 1.272 205 L HN 0.738 nan 8.230 nan 0.000 0.421 206 G N 1.450 110.365 108.800 0.192 0.000 2.619 206 G HA2 0.488 4.448 3.960 0.000 0.000 0.305 206 G HA3 0.488 4.448 3.960 0.000 0.000 0.305 206 G C -1.763 173.157 174.900 0.032 0.000 1.330 206 G CA -0.133 45.105 45.100 0.230 0.000 0.789 206 G HN 0.700 nan 8.290 nan 0.000 0.487 207 S N -1.318 114.162 115.700 -0.367 0.000 2.687 207 S HA 0.584 5.054 4.470 0.000 0.000 0.283 207 S C 1.614 176.087 174.600 -0.211 0.000 1.170 207 S CA 0.611 58.590 58.200 -0.369 0.000 1.008 207 S CB 1.331 64.139 63.200 -0.653 0.000 1.026 207 S HN 1.604 nan 8.310 nan 0.000 0.541 208 A N 1.848 124.645 122.820 -0.039 0.000 2.066 208 A HA 0.044 4.365 4.320 0.000 0.000 0.218 208 A C 1.725 179.292 177.584 -0.029 0.000 1.157 208 A CA 1.157 53.188 52.037 -0.011 0.000 0.670 208 A CB -1.020 18.052 19.000 0.119 0.000 0.804 208 A HN 0.967 nan 8.150 nan 0.000 0.453 209 Y N 0.233 120.453 120.300 -0.132 0.000 2.181 209 Y HA -0.284 4.267 4.550 0.001 0.000 0.288 209 Y C 2.339 178.266 175.900 0.045 0.000 1.146 209 Y CA 2.335 60.410 58.100 -0.043 0.000 1.164 209 Y CB -0.394 38.036 38.460 -0.050 0.000 0.982 209 Y HN 0.585 nan 8.280 nan 0.000 0.515 210 H N -1.130 118.022 119.070 0.137 0.000 2.357 210 H HA -0.076 4.481 4.556 0.000 0.000 0.301 210 H C 2.310 177.564 175.328 -0.124 0.000 1.082 210 H CA 0.412 56.475 56.048 0.024 0.000 1.342 210 H CB -0.129 29.640 29.762 0.011 0.000 1.389 210 H HN 0.464 nan 8.280 nan 0.000 0.511 211 A N 1.203 123.947 122.820 -0.126 0.000 2.024 211 A HA -0.095 4.225 4.320 0.000 0.000 0.220 211 A C 2.337 179.976 177.584 0.091 0.000 1.164 211 A CA 1.370 53.286 52.037 -0.201 0.000 0.643 211 A CB -0.541 18.103 19.000 -0.594 0.000 0.806 211 A HN 0.472 nan 8.150 nan 0.000 0.451 212 A N -1.285 121.576 122.820 0.069 0.000 2.275 212 A HA 0.222 4.542 4.320 0.000 0.000 0.212 212 A C 0.784 178.431 177.584 0.104 0.000 1.201 212 A CA -0.230 51.908 52.037 0.169 0.000 0.843 212 A CB 0.096 19.058 19.000 -0.063 0.000 0.873 212 A HN 0.215 nan 8.150 nan 0.000 0.492 213 R N 0.398 120.876 120.500 -0.037 0.000 2.247 213 R HA 0.352 4.692 4.340 0.000 0.000 0.329 213 R C 0.403 176.563 176.300 -0.233 0.000 1.014 213 R CA -0.310 55.712 56.100 -0.130 0.000 0.907 213 R CB 0.469 30.709 30.300 -0.100 0.000 1.146 213 R HN 0.399 nan 8.270 nan 0.000 0.499 214 R N 1.007 121.288 120.500 -0.365 0.000 2.073 214 R HA -0.175 4.165 4.340 0.000 0.000 0.234 214 R C 1.161 177.333 176.300 -0.213 0.000 1.134 214 R CA 2.294 58.144 56.100 -0.417 0.000 0.952 214 R CB 0.079 30.082 30.300 -0.495 0.000 0.850 214 R HN 0.582 nan 8.270 nan 0.000 0.433 215 D N 0.279 120.581 120.400 -0.163 0.000 2.116 215 D HA -0.249 4.391 4.640 0.000 0.000 0.193 215 D C 1.752 177.990 176.300 -0.103 0.000 0.998 215 D CA 1.681 55.617 54.000 -0.108 0.000 0.836 215 D CB -0.459 40.291 40.800 -0.083 0.000 0.951 215 D HN 0.239 nan 8.370 nan 0.000 0.449 216 M N -0.368 119.163 119.600 -0.116 0.000 2.132 216 M HA -0.010 4.470 4.480 0.000 0.000 0.263 216 M C 2.411 178.623 176.300 -0.147 0.000 1.065 216 M CA 1.064 56.291 55.300 -0.121 0.000 1.122 216 M CB -0.201 32.324 32.600 -0.125 0.000 1.365 216 M HN 0.012 nan 8.290 nan 0.000 0.411 217 L N -0.142 120.973 121.223 -0.180 0.000 2.017 217 L HA -0.254 4.086 4.340 0.000 0.000 0.208 217 L C 1.962 178.768 176.870 -0.107 0.000 1.073 217 L CA 1.094 55.810 54.840 -0.206 0.000 0.745 217 L CB -0.824 41.001 42.059 -0.391 0.000 0.894 217 L HN 0.293 nan 8.230 nan 0.000 0.432 218 D N 0.018 120.389 120.400 -0.049 0.000 2.183 218 D HA -0.079 4.561 4.640 0.000 0.000 0.203 218 D C 2.230 178.500 176.300 -0.049 0.000 0.969 218 D CA 1.280 55.272 54.000 -0.012 0.000 0.842 218 D CB 0.017 40.812 40.800 -0.008 0.000 0.957 218 D HN 0.305 nan 8.370 nan 0.000 0.484 219 A N 0.591 123.370 122.820 -0.067 0.000 1.972 219 A HA -0.066 4.254 4.320 0.000 0.000 0.219 219 A C 2.177 179.720 177.584 -0.068 0.000 1.169 219 A CA 0.773 52.774 52.037 -0.060 0.000 0.635 219 A CB -0.486 18.477 19.000 -0.061 0.000 0.810 219 A HN 0.210 nan 8.150 nan 0.000 0.446 220 L N -1.391 119.764 121.223 -0.113 0.000 2.567 220 L HA 0.196 4.536 4.340 0.000 0.000 0.225 220 L C 1.481 178.234 176.870 -0.195 0.000 1.119 220 L CA 0.461 55.199 54.840 -0.171 0.000 0.871 220 L CB -0.067 41.802 42.059 -0.316 0.000 1.036 220 L HN 0.571 nan 8.230 nan 0.000 0.459 221 G N 1.409 110.137 108.800 -0.120 0.000 2.246 221 G HA2 -0.250 3.710 3.960 0.000 0.000 0.273 221 G HA3 -0.250 3.710 3.960 0.000 0.000 0.273 221 G C 0.198 175.036 174.900 -0.103 0.000 1.055 221 G CA -0.261 44.792 45.100 -0.078 0.000 0.851 221 G HN 0.150 nan 8.290 nan 0.000 0.500 222 I N 1.057 121.546 120.570 -0.135 0.000 2.588 222 I HA 0.227 4.397 4.170 0.000 0.000 0.283 222 I C 1.800 177.948 176.117 0.052 0.000 1.119 222 I CA 1.079 62.304 61.300 -0.126 0.000 1.419 222 I CB 0.875 38.762 38.000 -0.189 0.000 1.394 222 I HN 0.391 nan 8.210 nan 0.000 0.562 223 T N 1.959 116.542 114.554 0.049 0.000 2.999 223 T HA 0.436 4.786 4.350 0.000 0.000 0.247 223 T C 0.547 175.316 174.700 0.116 0.000 1.012 223 T CA 0.214 62.372 62.100 0.097 0.000 1.048 223 T CB 0.495 69.380 68.868 0.029 0.000 1.020 223 T HN 0.625 nan 8.240 nan 0.000 0.478 224 A N 0.634 123.488 122.820 0.057 0.000 2.430 224 A HA 0.824 5.144 4.320 0.000 0.000 0.300 224 A C -1.762 175.849 177.584 0.044 0.000 1.124 224 A CA -0.839 51.233 52.037 0.060 0.000 0.766 224 A CB 1.364 20.386 19.000 0.036 0.000 1.328 224 A HN 0.302 nan 8.150 nan 0.000 0.424 225 L N 0.341 121.599 121.223 0.059 0.000 2.431 225 L HA 0.557 4.897 4.340 0.000 0.000 0.266 225 L C -1.027 175.964 176.870 0.202 0.000 0.978 225 L CA -0.236 54.660 54.840 0.093 0.000 0.822 225 L CB 1.958 43.990 42.059 -0.046 0.000 1.310 225 L HN 0.585 nan 8.230 nan 0.000 0.409 226 L N 3.697 125.022 121.223 0.170 0.000 2.313 226 L HA 0.467 4.807 4.340 0.000 0.000 0.273 226 L C -0.139 176.606 176.870 -0.207 0.000 1.028 226 L CA -0.071 54.782 54.840 0.021 0.000 0.871 226 L CB 0.512 42.636 42.059 0.108 0.000 1.242 226 L HN 0.560 nan 8.230 nan 0.000 0.434 227 N N 4.129 122.674 118.700 -0.257 0.000 2.434 227 N HA 0.000 4.740 4.740 0.000 0.000 0.273 227 N C 0.030 175.313 175.510 -0.379 0.000 1.210 227 N CA 0.049 52.813 53.050 -0.477 0.000 0.992 227 N CB 0.753 39.128 38.487 -0.186 0.000 1.355 227 N HN 0.472 nan 8.380 nan 0.000 0.495 228 V N 2.397 122.078 119.914 -0.389 0.000 3.350 228 V HA 0.030 4.150 4.120 0.000 0.000 0.354 228 V C 0.961 176.919 176.094 -0.227 0.000 1.257 228 V CA -0.039 62.093 62.300 -0.280 0.000 1.323 228 V CB -1.444 30.269 31.823 -0.184 0.000 1.201 228 V HN 0.658 nan 8.190 nan 0.000 0.447 229 S N -0.446 115.122 115.700 -0.221 0.000 2.806 229 S HA 0.525 4.995 4.470 0.000 0.000 0.315 229 S C 0.837 175.336 174.600 -0.168 0.000 1.127 229 S CA 0.181 58.295 58.200 -0.143 0.000 0.918 229 S CB 1.953 65.109 63.200 -0.073 0.000 1.240 229 S HN 0.325 nan 8.310 nan 0.000 0.552 230 S N -0.689 114.940 115.700 -0.119 0.000 2.520 230 S HA 0.237 4.707 4.470 0.000 0.000 0.219 230 S C 0.117 174.662 174.600 -0.093 0.000 1.028 230 S CA 0.122 58.250 58.200 -0.121 0.000 0.921 230 S CB -0.249 62.896 63.200 -0.092 0.000 0.844 230 S HN 0.795 nan 8.310 nan 0.000 0.495 231 D N -0.058 120.298 120.400 -0.073 0.000 2.525 231 D HA 0.167 4.807 4.640 0.000 0.000 0.231 231 D C 0.138 176.399 176.300 -0.066 0.000 1.216 231 D CA -0.353 53.608 54.000 -0.066 0.000 0.813 231 D CB -0.550 40.223 40.800 -0.045 0.000 1.108 231 D HN 0.344 nan 8.370 nan 0.000 0.524 232 C N 3.111 122.381 119.300 -0.049 0.000 2.633 232 C HA 0.232 4.692 4.460 0.000 0.000 0.415 232 C C -1.903 173.017 174.990 -0.116 0.000 1.393 232 C CA -0.744 58.259 59.018 -0.025 0.000 1.700 232 C CB -0.300 27.482 27.740 0.071 0.000 2.541 232 C HN 0.070 nan 8.230 nan 0.000 0.603 233 P HA 0.185 nan 4.420 nan 0.000 0.273 233 P C -0.901 176.028 177.300 -0.619 0.000 1.250 233 P CA 0.183 62.993 63.100 -0.484 0.000 0.793 233 P CB 0.395 31.667 31.700 -0.712 0.000 1.011 234 N N 0.087 118.359 118.700 -0.713 0.000 2.904 234 N HA 0.120 4.860 4.740 0.000 0.000 0.257 234 N C 0.749 175.762 175.510 -0.829 0.000 1.363 234 N CA -0.340 52.165 53.050 -0.908 0.000 0.856 234 N CB 0.187 37.940 38.487 -1.223 0.000 1.166 234 N HN 0.472 nan 8.380 nan 0.000 0.499 235 H N 0.811 119.534 119.070 -0.578 0.000 2.353 235 H HA -0.121 4.435 4.556 0.000 0.000 0.298 235 H C 0.327 175.267 175.328 -0.646 0.000 1.103 235 H CA 1.270 56.864 56.048 -0.758 0.000 1.293 235 H CB 0.042 29.062 29.762 -1.237 0.000 1.372 235 H HN 0.476 nan 8.280 nan 0.000 0.501 236 F N 1.495 121.650 119.950 0.342 0.000 2.987 236 F HA 0.203 4.730 4.527 0.000 0.000 0.302 236 F C 1.465 177.620 175.800 0.591 0.000 1.221 236 F CA -0.482 57.816 58.000 0.498 0.000 1.307 236 F CB 0.293 39.682 39.000 0.648 0.000 1.108 236 F HN -0.135 nan 8.300 nan 0.000 0.521 237 E N 1.132 121.501 120.200 0.282 0.000 2.169 237 E HA -0.226 4.124 4.350 0.000 0.000 0.202 237 E C 2.356 179.126 176.600 0.283 0.000 1.016 237 E CA 1.526 58.040 56.400 0.189 0.000 0.817 237 E CB -0.298 29.385 29.700 -0.028 0.000 0.736 237 E HN 0.661 nan 8.360 nan 0.000 0.462 238 G N -0.445 108.486 108.800 0.218 0.000 2.421 238 G HA2 -0.201 3.760 3.960 0.000 0.000 0.217 238 G HA3 -0.201 3.760 3.960 0.000 0.000 0.217 238 G C 1.017 175.790 174.900 -0.212 0.000 1.143 238 G CA 0.759 45.842 45.100 -0.028 0.000 0.784 238 G HN 0.336 nan 8.290 nan 0.000 0.541 239 H N -2.140 117.009 119.070 0.132 0.000 2.654 239 H HA 0.339 4.895 4.556 0.001 0.000 0.264 239 H C -0.461 174.629 175.328 -0.396 0.000 0.954 239 H CA -0.146 55.798 56.048 -0.174 0.000 1.199 239 H CB 0.319 29.858 29.762 -0.371 0.000 1.446 239 H HN 0.368 nan 8.280 nan 0.000 0.516 240 Y N 0.281 120.724 120.300 0.239 0.000 2.499 240 Y HA 0.332 4.883 4.550 0.000 0.000 0.347 240 Y C 0.042 175.932 175.900 -0.018 0.000 0.987 240 Y CA -1.255 56.849 58.100 0.007 0.000 1.044 240 Y CB 1.451 39.783 38.460 -0.213 0.000 1.245 240 Y HN -0.090 nan 8.280 nan 0.000 0.461 241 Q N 1.720 121.589 119.800 0.115 0.000 2.296 241 Q HA 0.260 4.600 4.340 0.000 0.000 0.262 241 Q C -1.703 174.383 176.000 0.144 0.000 0.981 241 Q CA -0.110 55.801 55.803 0.180 0.000 0.905 241 Q CB 0.586 29.432 28.738 0.179 0.000 1.186 241 Q HN 0.655 nan 8.270 nan 0.000 0.399 242 Y N 2.054 122.487 120.300 0.222 0.000 2.429 242 Y HA 0.439 4.989 4.550 0.000 0.000 0.342 242 Y C -0.273 175.611 175.900 -0.027 0.000 1.004 242 Y CA -0.850 57.329 58.100 0.132 0.000 1.075 242 Y CB 1.803 40.313 38.460 0.083 0.000 1.214 242 Y HN 0.390 nan 8.280 nan 0.000 0.455 243 K N 1.977 122.333 120.400 -0.073 0.000 2.507 243 K HA 0.582 4.903 4.320 0.000 0.000 0.251 243 K C -1.819 174.616 176.600 -0.274 0.000 0.943 243 K CA -0.400 55.628 56.287 -0.431 0.000 0.794 243 K CB 1.376 32.971 32.500 -1.509 0.000 1.188 243 K HN 0.763 nan 8.250 nan 0.000 0.428 244 C N 5.509 124.686 119.300 -0.206 0.000 2.376 244 C HA 0.706 5.166 4.460 0.000 0.000 0.335 244 C C -0.470 174.341 174.990 -0.297 0.000 1.229 244 C CA -0.795 58.095 59.018 -0.214 0.000 1.867 244 C CB -0.204 27.438 27.740 -0.163 0.000 2.319 244 C HN 0.862 nan 8.230 nan 0.000 0.515 245 I N 6.774 127.085 120.570 -0.431 0.000 2.782 245 I HA 0.234 4.404 4.170 0.000 0.000 0.279 245 I C -1.989 173.614 176.117 -0.858 0.000 1.247 245 I CA -1.340 59.482 61.300 -0.797 0.000 1.062 245 I CB 1.349 38.977 38.000 -0.620 0.000 1.421 245 I HN 0.541 nan 8.210 nan 0.000 0.558 246 P HA 0.006 nan 4.420 nan 0.000 0.245 246 P C -0.411 176.630 177.300 -0.432 0.000 1.347 246 P CA 0.576 63.394 63.100 -0.470 0.000 1.314 246 P CB 0.210 31.741 31.700 -0.281 0.000 1.679 247 V N 2.938 122.643 119.914 -0.349 0.000 3.001 247 V HA 0.447 4.568 4.120 0.000 0.000 0.314 247 V C 0.177 176.231 176.094 -0.068 0.000 1.099 247 V CA -0.848 61.326 62.300 -0.209 0.000 0.989 247 V CB 2.707 34.360 31.823 -0.283 0.000 1.040 247 V HN 0.216 nan 8.190 nan 0.000 0.434 248 E N 0.655 120.874 120.200 0.032 0.000 2.221 248 E HA 0.338 4.689 4.350 0.000 0.000 0.268 248 E C -1.102 175.579 176.600 0.136 0.000 0.933 248 E CA -0.731 55.702 56.400 0.055 0.000 0.809 248 E CB 1.881 31.608 29.700 0.044 0.000 1.190 248 E HN 0.709 nan 8.360 nan 0.000 0.406 249 D N 1.509 121.929 120.400 0.034 0.000 2.608 249 D HA 0.102 4.742 4.640 0.000 0.000 0.224 249 D C -0.593 175.566 176.300 -0.236 0.000 1.123 249 D CA 0.147 54.091 54.000 -0.094 0.000 1.030 249 D CB -0.243 40.482 40.800 -0.125 0.000 1.093 249 D HN 0.129 nan 8.370 nan 0.000 0.497 250 N N -0.156 118.441 118.700 -0.171 0.000 2.619 250 N HA 0.227 4.968 4.740 0.000 0.000 0.294 250 N C 0.386 175.701 175.510 -0.325 0.000 1.279 250 N CA -0.467 52.483 53.050 -0.166 0.000 0.867 250 N CB 1.001 39.517 38.487 0.048 0.000 1.329 250 N HN 0.299 nan 8.380 nan 0.000 0.557 251 H N -0.200 118.870 119.070 -0.000 0.000 2.595 251 H HA 0.252 4.808 4.556 0.000 0.000 0.265 251 H C 0.234 175.635 175.328 0.123 0.000 0.953 251 H CA 0.564 56.650 56.048 0.063 0.000 1.197 251 H CB 0.685 30.476 29.762 0.048 0.000 1.438 251 H HN 0.250 nan 8.280 nan 0.000 0.531 252 K N 0.885 121.408 120.400 0.206 0.000 2.520 252 K HA 0.391 4.712 4.320 0.000 0.000 0.205 252 K C -0.233 176.459 176.600 0.152 0.000 1.035 252 K CA -0.166 56.213 56.287 0.153 0.000 1.188 252 K CB 0.870 33.439 32.500 0.114 0.000 0.894 252 K HN 0.112 nan 8.250 nan 0.000 0.497 253 A N 1.581 124.533 122.820 0.220 0.000 2.303 253 A HA 0.204 4.524 4.320 0.000 0.000 0.320 253 A C -1.045 176.632 177.584 0.154 0.000 1.192 253 A CA -0.673 51.495 52.037 0.219 0.000 0.821 253 A CB 0.762 19.973 19.000 0.352 0.000 1.188 253 A HN 0.165 nan 8.150 nan 0.000 0.492 254 D N 2.887 123.332 120.400 0.075 0.000 2.767 254 D HA 0.162 4.802 4.640 0.000 0.000 0.241 254 D C 0.665 176.923 176.300 -0.070 0.000 1.187 254 D CA -0.225 53.769 54.000 -0.009 0.000 0.999 254 D CB -0.226 40.569 40.800 -0.009 0.000 1.042 254 D HN 0.451 nan 8.370 nan 0.000 0.510 255 I N 1.037 121.435 120.570 -0.287 0.000 2.614 255 I HA -0.216 3.954 4.170 0.000 0.000 0.258 255 I C 1.869 177.516 176.117 -0.784 0.000 1.189 255 I CA 0.935 61.980 61.300 -0.425 0.000 1.462 255 I CB 0.099 37.590 38.000 -0.849 0.000 1.092 255 I HN 0.340 nan 8.210 nan 0.000 0.442 256 S N 0.494 115.593 115.700 -1.001 0.000 2.370 256 S HA -0.247 4.223 4.470 0.000 0.000 0.226 256 S C 2.193 176.224 174.600 -0.949 0.000 1.033 256 S CA 1.458 58.691 58.200 -1.612 0.000 1.011 256 S CB -1.147 61.725 63.200 -0.546 0.000 0.852 256 S HN 0.666 nan 8.310 nan 0.000 0.457 257 S N 1.700 117.095 115.700 -0.509 0.000 2.372 257 S HA -0.208 4.263 4.470 0.000 0.000 0.227 257 S C 1.499 175.843 174.600 -0.427 0.000 1.044 257 S CA 1.445 59.374 58.200 -0.450 0.000 1.050 257 S CB -1.468 61.387 63.200 -0.575 0.000 0.901 257 S HN 0.830 nan 8.310 nan 0.000 0.447 258 W N 0.756 121.862 121.300 -0.323 0.000 2.699 258 W HA 0.328 4.988 4.660 -0.000 0.000 0.249 258 W C 1.610 178.090 176.519 -0.065 0.000 1.280 258 W CA -0.862 56.377 57.345 -0.177 0.000 1.345 258 W CB -0.903 28.458 29.460 -0.166 0.000 1.128 258 W HN 0.126 nan 8.180 nan 0.000 0.642 259 F N 0.423 120.372 119.950 -0.002 0.000 2.063 259 F HA -0.366 4.161 4.527 0.000 0.000 0.298 259 F C 2.301 178.074 175.800 -0.045 0.000 1.105 259 F CA 1.253 59.159 58.000 -0.157 0.000 1.215 259 F CB -1.481 37.161 39.000 -0.598 0.000 0.972 259 F HN -0.130 nan 8.300 nan 0.000 0.483 260 M N -0.343 119.363 119.600 0.178 0.000 2.086 260 M HA -0.193 4.287 4.480 0.000 0.000 0.261 260 M C 2.216 178.621 176.300 0.174 0.000 1.067 260 M CA 1.454 56.852 55.300 0.164 0.000 1.116 260 M CB -1.570 31.104 32.600 0.122 0.000 1.348 260 M HN 0.297 nan 8.290 nan 0.000 0.407 261 E N 0.102 120.399 120.200 0.162 0.000 2.058 261 E HA -0.173 4.178 4.350 0.000 0.000 0.194 261 E C 1.974 178.716 176.600 0.236 0.000 0.997 261 E CA 1.520 58.029 56.400 0.182 0.000 0.801 261 E CB 0.067 29.881 29.700 0.191 0.000 0.746 261 E HN 0.423 nan 8.360 nan 0.000 0.450 262 A N 1.172 124.146 122.820 0.257 0.000 1.858 262 A HA -0.168 4.152 4.320 0.000 0.000 0.216 262 A C 2.209 179.986 177.584 0.322 0.000 1.190 262 A CA 1.513 53.711 52.037 0.268 0.000 0.617 262 A CB -0.736 18.408 19.000 0.241 0.000 0.827 262 A HN 0.350 nan 8.150 nan 0.000 0.443 263 I N -0.297 120.471 120.570 0.329 0.000 2.151 263 I HA -0.323 3.847 4.170 0.000 0.000 0.243 263 I C 2.550 178.889 176.117 0.370 0.000 1.080 263 I CA 1.828 63.390 61.300 0.437 0.000 1.339 263 I CB -0.572 37.618 38.000 0.317 0.000 1.039 263 I HN 0.469 nan 8.210 nan 0.000 0.409 264 E N 0.100 120.464 120.200 0.272 0.000 2.021 264 E HA -0.309 4.042 4.350 0.000 0.000 0.200 264 E C 2.162 178.902 176.600 0.233 0.000 1.015 264 E CA 2.013 58.544 56.400 0.219 0.000 0.824 264 E CB -0.435 29.377 29.700 0.188 0.000 0.762 264 E HN 0.437 nan 8.360 nan 0.000 0.454 265 Y N 1.550 121.931 120.300 0.135 0.000 2.069 265 Y HA -0.299 4.251 4.550 0.000 0.000 0.278 265 Y C 2.060 178.027 175.900 0.112 0.000 1.175 265 Y CA 1.776 59.942 58.100 0.110 0.000 1.134 265 Y CB -0.374 38.148 38.460 0.102 0.000 0.965 265 Y HN 0.011 nan 8.280 nan 0.000 0.498 266 I N -0.118 120.541 120.570 0.150 0.000 2.163 266 I HA -0.355 3.816 4.170 0.000 0.000 0.243 266 I C 2.164 178.323 176.117 0.070 0.000 1.085 266 I CA 1.788 63.110 61.300 0.036 0.000 1.347 266 I CB -0.590 37.372 38.000 -0.063 0.000 1.044 266 I HN 0.259 nan 8.210 nan 0.000 0.408 267 D N 1.122 121.643 120.400 0.202 0.000 2.149 267 D HA -0.180 4.460 4.640 0.000 0.000 0.198 267 D C 2.232 178.515 176.300 -0.027 0.000 0.990 267 D CA 1.627 55.697 54.000 0.117 0.000 0.839 267 D CB -0.083 40.806 40.800 0.149 0.000 0.948 267 D HN 0.386 nan 8.370 nan 0.000 0.460 268 A N 0.988 123.788 122.820 -0.032 0.000 1.849 268 A HA -0.194 4.126 4.320 0.000 0.000 0.217 268 A C 2.588 180.090 177.584 -0.136 0.000 1.202 268 A CA 1.866 53.855 52.037 -0.079 0.000 0.629 268 A CB -0.985 17.966 19.000 -0.082 0.000 0.834 268 A HN 0.158 nan 8.150 nan 0.000 0.447 269 V N 0.767 120.545 119.914 -0.226 0.000 2.568 269 V HA -0.274 3.846 4.120 0.000 0.000 0.253 269 V C 2.506 178.538 176.094 -0.104 0.000 1.072 269 V CA 2.335 64.526 62.300 -0.182 0.000 1.084 269 V CB -0.855 30.825 31.823 -0.238 0.000 0.676 269 V HN 0.724 nan 8.190 nan 0.000 0.469 270 K N 0.340 120.650 120.400 -0.150 0.000 2.057 270 K HA -0.225 4.096 4.320 0.000 0.000 0.207 270 K C 1.725 178.171 176.600 -0.257 0.000 1.049 270 K CA 1.928 58.000 56.287 -0.358 0.000 0.931 270 K CB -0.225 31.828 32.500 -0.745 0.000 0.714 270 K HN 0.475 nan 8.250 nan 0.000 0.440 271 D N 0.481 120.778 120.400 -0.172 0.000 2.224 271 D HA -0.095 4.545 4.640 0.000 0.000 0.205 271 D C 1.631 177.885 176.300 -0.076 0.000 0.965 271 D CA 0.881 54.813 54.000 -0.114 0.000 0.852 271 D CB -0.185 40.567 40.800 -0.079 0.000 0.947 271 D HN 0.323 nan 8.370 nan 0.000 0.494 272 C N 0.571 119.829 119.300 -0.069 0.000 2.573 272 C HA 0.223 4.684 4.460 0.000 0.000 0.273 272 C C 1.020 175.991 174.990 -0.032 0.000 1.346 272 C CA -0.513 58.480 59.018 -0.043 0.000 1.702 272 C CB -1.386 26.330 27.740 -0.040 0.000 1.751 272 C HN 0.327 nan 8.230 nan 0.000 0.583 273 R N -0.152 120.323 120.500 -0.041 0.000 3.525 273 R HA -0.162 4.178 4.340 0.000 0.000 0.276 273 R C 0.789 177.101 176.300 0.021 0.000 1.116 273 R CA 0.279 56.372 56.100 -0.012 0.000 0.745 273 R CB -1.774 28.523 30.300 -0.004 0.000 1.185 273 R HN 0.742 nan 8.270 nan 0.000 0.454 274 G N -0.137 108.675 108.800 0.020 0.000 2.695 274 G HA2 0.631 4.591 3.960 0.000 0.000 0.213 274 G HA3 0.631 4.591 3.960 0.000 0.000 0.213 274 G C -0.454 174.503 174.900 0.095 0.000 1.406 274 G CA -0.620 44.502 45.100 0.036 0.000 1.049 274 G HN 0.150 nan 8.290 nan 0.000 0.573 275 R N -0.897 119.643 120.500 0.066 0.000 2.518 275 R HA 0.396 4.736 4.340 0.000 0.000 0.287 275 R C -1.600 174.720 176.300 0.032 0.000 1.135 275 R CA -0.465 55.683 56.100 0.080 0.000 0.967 275 R CB 2.159 32.439 30.300 -0.032 0.000 1.212 275 R HN 0.308 nan 8.270 nan 0.000 0.422 276 V N 3.522 123.486 119.914 0.084 0.000 2.617 276 V HA 0.405 4.525 4.120 0.000 0.000 0.298 276 V C -0.243 175.907 176.094 0.092 0.000 1.048 276 V CA -0.888 61.454 62.300 0.071 0.000 0.964 276 V CB 1.761 33.628 31.823 0.074 0.000 1.004 276 V HN 0.522 nan 8.190 nan 0.000 0.466 277 L N 5.390 126.673 121.223 0.100 0.000 2.337 277 L HA 0.535 4.875 4.340 0.000 0.000 0.269 277 L C -0.371 176.622 176.870 0.205 0.000 1.018 277 L CA 0.081 55.006 54.840 0.142 0.000 0.876 277 L CB 1.132 43.245 42.059 0.090 0.000 1.236 277 L HN 0.453 nan 8.230 nan 0.000 0.436 278 V N 5.710 125.717 119.914 0.156 0.000 2.555 278 V HA 0.376 4.496 4.120 0.000 0.000 0.286 278 V C 0.139 176.328 176.094 0.158 0.000 1.044 278 V CA -0.188 62.175 62.300 0.106 0.000 1.026 278 V CB 0.327 32.185 31.823 0.059 0.000 0.981 278 V HN 0.913 nan 8.190 nan 0.000 0.480 279 H N 2.213 121.309 119.070 0.044 0.000 3.064 279 H HA 0.721 5.277 4.556 0.000 0.000 0.352 279 H C -1.097 174.237 175.328 0.011 0.000 1.260 279 H CA -0.556 55.512 56.048 0.032 0.000 1.160 279 H CB 1.952 31.741 29.762 0.044 0.000 1.879 279 H HN 0.621 nan 8.280 nan 0.000 0.544 280 S N 1.094 116.864 115.700 0.117 0.000 2.661 280 S HA 0.135 4.605 4.470 0.000 0.000 0.285 280 S C 1.060 175.725 174.600 0.109 0.000 1.138 280 S CA -0.422 57.812 58.200 0.056 0.000 0.855 280 S CB 2.850 66.060 63.200 0.017 0.000 1.136 280 S HN 0.867 nan 8.310 nan 0.000 0.484 281 Q N 0.809 120.650 119.800 0.068 0.000 2.028 281 Q HA -0.306 4.034 4.340 0.000 0.000 0.215 281 Q C 1.833 177.845 176.000 0.021 0.000 1.041 281 Q CA 2.924 58.757 55.803 0.050 0.000 0.897 281 Q CB -0.775 27.976 28.738 0.023 0.000 1.017 281 Q HN 0.960 nan 8.270 nan 0.000 0.418 282 A N -1.331 121.489 122.820 0.000 0.000 2.169 282 A HA 0.385 4.705 4.320 0.000 0.000 0.210 282 A C 1.309 178.869 177.584 -0.039 0.000 1.168 282 A CA 0.792 52.811 52.037 -0.030 0.000 0.813 282 A CB 0.128 19.110 19.000 -0.030 0.000 0.861 282 A HN 0.900 nan 8.150 nan 0.000 0.481 283 G N -0.488 108.309 108.800 -0.005 0.000 2.256 283 G HA2 -0.227 3.733 3.960 0.000 0.000 0.272 283 G HA3 -0.227 3.733 3.960 0.000 0.000 0.272 283 G C 0.455 175.358 174.900 0.005 0.000 1.076 283 G CA 0.667 45.772 45.100 0.008 0.000 0.882 283 G HN 0.474 nan 8.290 nan 0.000 0.497 284 I N -1.288 119.287 120.570 0.008 0.000 3.739 284 I HA 0.152 4.322 4.170 0.000 0.000 0.272 284 I C 2.180 178.317 176.117 0.032 0.000 1.167 284 I CA 0.914 62.217 61.300 0.003 0.000 1.386 284 I CB 0.036 38.024 38.000 -0.019 0.000 1.490 284 I HN 0.272 nan 8.210 nan 0.000 0.452 285 S N 0.721 116.444 115.700 0.038 0.000 2.460 285 S HA 0.111 4.581 4.470 0.000 0.000 0.185 285 S C 1.982 176.713 174.600 0.217 0.000 0.908 285 S CA 0.301 58.554 58.200 0.089 0.000 0.894 285 S CB -0.095 63.085 63.200 -0.034 0.000 0.855 285 S HN 0.080 nan 8.310 nan 0.000 0.574 286 R N 1.303 121.954 120.500 0.251 0.000 2.171 286 R HA -0.131 4.209 4.340 0.000 0.000 0.232 286 R C 2.662 179.030 176.300 0.113 0.000 1.116 286 R CA 2.246 58.486 56.100 0.234 0.000 0.901 286 R CB -1.073 29.315 30.300 0.146 0.000 0.850 286 R HN 0.663 nan 8.270 nan 0.000 0.431 287 S N 0.443 116.182 115.700 0.066 0.000 2.440 287 S HA -0.174 4.297 4.470 0.000 0.000 0.240 287 S C 2.055 176.700 174.600 0.074 0.000 1.014 287 S CA 1.163 59.393 58.200 0.049 0.000 0.980 287 S CB -0.284 62.949 63.200 0.055 0.000 0.775 287 S HN 0.476 nan 8.310 nan 0.000 0.499 288 A N 1.933 124.811 122.820 0.097 0.000 1.855 288 A HA 0.068 4.388 4.320 0.000 0.000 0.213 288 A C 2.432 180.099 177.584 0.138 0.000 1.195 288 A CA 1.623 53.722 52.037 0.103 0.000 0.610 288 A CB -1.611 17.450 19.000 0.101 0.000 0.837 288 A HN 0.492 nan 8.150 nan 0.000 0.444 289 T N 0.930 115.597 114.554 0.188 0.000 2.620 289 T HA -0.236 4.115 4.350 0.000 0.000 0.267 289 T C 1.779 176.546 174.700 0.113 0.000 1.044 289 T CA 1.958 64.180 62.100 0.204 0.000 1.161 289 T CB -0.578 68.436 68.868 0.243 0.000 0.862 289 T HN 0.404 nan 8.240 nan 0.000 0.438 290 I N 0.410 121.052 120.570 0.121 0.000 2.226 290 I HA -0.192 3.978 4.170 0.000 0.000 0.245 290 I C 2.724 178.890 176.117 0.081 0.000 1.100 290 I CA 0.922 62.282 61.300 0.099 0.000 1.374 290 I CB -0.470 37.597 38.000 0.112 0.000 1.057 290 I HN 0.351 nan 8.210 nan 0.000 0.413 291 C N 0.605 119.958 119.300 0.088 0.000 2.422 291 C HA -0.124 4.336 4.460 0.000 0.000 0.279 291 C C 2.729 177.807 174.990 0.147 0.000 1.305 291 C CA 0.610 59.689 59.018 0.101 0.000 1.757 291 C CB -0.982 26.800 27.740 0.070 0.000 1.962 291 C HN 0.436 nan 8.230 nan 0.000 0.499 292 L N 0.854 122.145 121.223 0.113 0.000 2.005 292 L HA -0.119 4.221 4.340 0.000 0.000 0.207 292 L C 2.934 179.844 176.870 0.066 0.000 1.072 292 L CA 1.627 56.537 54.840 0.117 0.000 0.744 292 L CB -0.935 41.212 42.059 0.147 0.000 0.895 292 L HN 0.294 nan 8.230 nan 0.000 0.433 293 A N -0.480 122.284 122.820 -0.093 0.000 1.903 293 A HA -0.341 3.979 4.320 0.000 0.000 0.219 293 A C 2.221 179.840 177.584 0.059 0.000 1.191 293 A CA 2.201 54.088 52.037 -0.249 0.000 0.638 293 A CB -1.175 17.095 19.000 -1.216 0.000 0.823 293 A HN 0.522 nan 8.150 nan 0.000 0.451 294 Y N 0.423 120.705 120.300 -0.029 0.000 2.128 294 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 294 Y C 2.033 177.975 175.900 0.070 0.000 1.154 294 Y CA 2.038 60.174 58.100 0.060 0.000 1.149 294 Y CB -0.267 38.237 38.460 0.073 0.000 0.976 294 Y HN 0.237 nan 8.280 nan 0.000 0.505 295 L N -0.635 120.694 121.223 0.177 0.000 2.017 295 L HA -0.281 4.059 4.340 0.000 0.000 0.208 295 L C 2.589 179.431 176.870 -0.047 0.000 1.073 295 L CA 1.592 56.463 54.840 0.053 0.000 0.745 295 L CB -0.624 41.478 42.059 0.071 0.000 0.894 295 L HN 0.333 nan 8.230 nan 0.000 0.432 296 M N -0.996 118.606 119.600 0.004 0.000 2.073 296 M HA -0.295 4.185 4.480 0.000 0.000 0.258 296 M C 2.373 178.620 176.300 -0.089 0.000 1.070 296 M CA 1.987 57.270 55.300 -0.028 0.000 1.103 296 M CB -0.431 32.178 32.600 0.016 0.000 1.321 296 M HN 0.307 nan 8.290 nan 0.000 0.405 297 M N 0.725 120.288 119.600 -0.061 0.000 2.139 297 M HA -0.173 4.307 4.480 0.000 0.000 0.260 297 M C 2.094 178.292 176.300 -0.170 0.000 1.078 297 M CA 1.868 57.107 55.300 -0.101 0.000 1.106 297 M CB -0.334 32.281 32.600 0.024 0.000 1.275 297 M HN -0.119 nan 8.290 nan 0.000 0.425 298 K N 0.394 120.609 120.400 -0.308 0.000 2.034 298 K HA -0.167 4.153 4.320 0.000 0.000 0.214 298 K C 1.807 178.307 176.600 -0.167 0.000 1.051 298 K CA 1.535 57.638 56.287 -0.307 0.000 0.931 298 K CB -0.556 31.596 32.500 -0.580 0.000 0.715 298 K HN 0.396 nan 8.250 nan 0.000 0.446 299 K N 0.568 120.879 120.400 -0.150 0.000 2.374 299 K HA 0.101 4.421 4.320 0.000 0.000 0.196 299 K C -0.386 176.155 176.600 -0.098 0.000 1.023 299 K CA -0.152 56.071 56.287 -0.107 0.000 1.103 299 K CB 0.417 32.844 32.500 -0.121 0.000 0.848 299 K HN 0.178 nan 8.250 nan 0.000 0.528 300 R N 0.611 121.049 120.500 -0.105 0.000 2.564 300 R HA -0.151 4.189 4.340 0.000 0.000 0.298 300 R C -0.263 175.990 176.300 -0.078 0.000 1.011 300 R CA 0.576 56.620 56.100 -0.095 0.000 0.867 300 R CB -1.841 28.409 30.300 -0.083 0.000 2.352 300 R HN 0.124 nan 8.270 nan 0.000 0.511 301 V N -1.452 118.420 119.914 -0.071 0.000 3.216 301 V HA 0.638 4.758 4.120 0.000 0.000 0.302 301 V C 0.065 176.143 176.094 -0.027 0.000 1.286 301 V CA -1.469 60.803 62.300 -0.046 0.000 1.048 301 V CB 2.215 34.011 31.823 -0.046 0.000 1.081 301 V HN 0.329 nan 8.190 nan 0.000 0.442 302 R N 1.145 121.643 120.500 -0.004 0.000 2.543 302 R HA 0.263 4.603 4.340 0.000 0.000 0.277 302 R C 1.076 177.403 176.300 0.045 0.000 1.074 302 R CA -0.215 55.892 56.100 0.012 0.000 1.076 302 R CB 0.769 31.080 30.300 0.019 0.000 0.993 302 R HN 0.923 nan 8.270 nan 0.000 0.459 303 L N 3.482 124.735 121.223 0.049 0.000 2.137 303 L HA -0.246 4.094 4.340 0.000 0.000 0.213 303 L C 2.015 178.963 176.870 0.130 0.000 1.085 303 L CA 2.031 56.925 54.840 0.090 0.000 0.760 303 L CB -0.561 41.538 42.059 0.068 0.000 0.893 303 L HN 0.756 nan 8.230 nan 0.000 0.434 304 E N -0.343 119.911 120.200 0.089 0.000 2.012 304 E HA -0.330 4.020 4.350 0.000 0.000 0.197 304 E C 2.137 178.842 176.600 0.175 0.000 1.007 304 E CA 1.629 58.096 56.400 0.112 0.000 0.816 304 E CB -0.369 29.370 29.700 0.064 0.000 0.762 304 E HN 0.722 nan 8.360 nan 0.000 0.451 305 E N 0.084 120.357 120.200 0.123 0.000 2.070 305 E HA -0.280 4.070 4.350 0.000 0.000 0.197 305 E C 1.941 178.644 176.600 0.172 0.000 1.004 305 E CA 1.440 57.914 56.400 0.124 0.000 0.805 305 E CB -0.272 29.469 29.700 0.068 0.000 0.744 305 E HN 0.351 nan 8.360 nan 0.000 0.451 306 A N 0.767 123.683 122.820 0.160 0.000 1.851 306 A HA -0.214 4.106 4.320 0.000 0.000 0.216 306 A C 2.094 179.838 177.584 0.267 0.000 1.195 306 A CA 1.610 53.761 52.037 0.190 0.000 0.622 306 A CB -1.268 17.820 19.000 0.147 0.000 0.831 306 A HN 0.541 nan 8.150 nan 0.000 0.444 307 F N 0.901 120.919 119.950 0.113 0.000 2.111 307 F HA -0.283 4.244 4.527 0.000 0.000 0.300 307 F C 2.350 178.209 175.800 0.098 0.000 1.088 307 F CA 2.415 60.476 58.000 0.101 0.000 1.243 307 F CB -0.067 38.984 39.000 0.085 0.000 0.996 307 F HN 0.268 nan 8.300 nan 0.000 0.483 308 E N -0.217 120.108 120.200 0.210 0.000 2.006 308 E HA -0.243 4.107 4.350 0.000 0.000 0.192 308 E C 2.159 178.785 176.600 0.044 0.000 0.993 308 E CA 1.438 57.895 56.400 0.094 0.000 0.808 308 E CB -1.340 28.448 29.700 0.146 0.000 0.764 308 E HN 0.491 nan 8.360 nan 0.000 0.449 309 F N 1.616 121.561 119.950 -0.009 0.000 2.167 309 F HA -0.283 4.245 4.527 0.000 0.000 0.301 309 F C 1.959 177.721 175.800 -0.064 0.000 1.066 309 F CA 1.372 59.356 58.000 -0.026 0.000 1.285 309 F CB 0.042 39.039 39.000 -0.005 0.000 1.032 309 F HN -0.147 nan 8.300 nan 0.000 0.495 310 V N -0.555 119.330 119.914 -0.047 0.000 2.685 310 V HA -0.111 4.009 4.120 0.000 0.000 0.244 310 V C 2.338 178.281 176.094 -0.252 0.000 1.054 310 V CA 1.089 63.291 62.300 -0.164 0.000 1.076 310 V CB -0.548 31.251 31.823 -0.039 0.000 0.725 310 V HN 0.082 nan 8.190 nan 0.000 0.467 311 K N 0.828 121.049 120.400 -0.298 0.000 2.152 311 K HA -0.211 4.109 4.320 0.000 0.000 0.206 311 K C 2.142 178.619 176.600 -0.206 0.000 1.048 311 K CA 1.561 57.670 56.287 -0.297 0.000 0.933 311 K CB -0.327 31.989 32.500 -0.306 0.000 0.721 311 K HN 0.575 nan 8.250 nan 0.000 0.447 312 Q N -0.074 119.599 119.800 -0.212 0.000 2.291 312 Q HA -0.070 4.271 4.340 0.000 0.000 0.205 312 Q C 1.890 177.758 176.000 -0.221 0.000 0.970 312 Q CA 0.958 56.642 55.803 -0.198 0.000 0.876 312 Q CB 0.116 28.722 28.738 -0.220 0.000 0.935 312 Q HN 0.094 nan 8.270 nan 0.000 0.455 313 R N 0.202 120.542 120.500 -0.267 0.000 2.064 313 R HA 0.145 4.486 4.340 0.000 0.000 0.221 313 R C 0.700 176.906 176.300 -0.156 0.000 1.136 313 R CA 0.789 56.746 56.100 -0.238 0.000 0.980 313 R CB -0.084 30.041 30.300 -0.292 0.000 0.876 313 R HN -0.020 nan 8.270 nan 0.000 0.437 314 R N 1.766 122.179 120.500 -0.145 0.000 2.547 314 R HA 0.141 4.481 4.340 0.000 0.000 0.280 314 R C 0.314 176.547 176.300 -0.112 0.000 1.630 314 R CA 0.041 56.082 56.100 -0.099 0.000 1.470 314 R CB 0.564 30.825 30.300 -0.066 0.000 1.178 314 R HN 0.191 nan 8.270 nan 0.000 0.591 315 S N 1.834 117.472 115.700 -0.104 0.000 2.461 315 S HA -0.203 4.267 4.470 0.000 0.000 0.249 315 S C 1.430 175.981 174.600 -0.082 0.000 1.012 315 S CA 1.075 59.216 58.200 -0.099 0.000 0.982 315 S CB -0.336 62.822 63.200 -0.070 0.000 0.764 315 S HN 0.559 nan 8.310 nan 0.000 0.506 316 I N 1.493 122.023 120.570 -0.068 0.000 2.928 316 I HA 0.137 4.307 4.170 0.000 0.000 0.266 316 I C 0.887 176.975 176.117 -0.047 0.000 1.234 316 I CA -0.403 60.868 61.300 -0.048 0.000 1.483 316 I CB -0.916 37.061 38.000 -0.038 0.000 1.097 316 I HN 0.257 nan 8.210 nan 0.000 0.455 317 I N 0.808 121.329 120.570 -0.082 0.000 3.075 317 I HA -0.194 3.976 4.170 0.000 0.000 0.320 317 I C 0.781 176.898 176.117 -0.001 0.000 1.211 317 I CA 1.020 62.272 61.300 -0.080 0.000 1.463 317 I CB -0.063 37.795 38.000 -0.236 0.000 1.308 317 I HN 0.137 nan 8.210 nan 0.000 0.553 318 S N 6.802 122.545 115.700 0.071 0.000 2.828 318 S HA 0.280 4.751 4.470 0.000 0.000 0.149 318 S C -2.605 172.034 174.600 0.066 0.000 0.924 318 S CA -0.921 57.349 58.200 0.116 0.000 1.044 318 S CB 0.378 63.596 63.200 0.030 0.000 1.595 318 S HN 0.273 nan 8.310 nan 0.000 0.454 319 P HA 0.144 nan 4.420 nan 0.000 0.266 319 P C -0.172 177.077 177.300 -0.085 0.000 1.215 319 P CA -0.067 63.113 63.100 0.133 0.000 0.763 319 P CB 0.056 31.934 31.700 0.296 0.000 0.806 320 N N 2.651 121.135 118.700 -0.359 0.000 2.395 320 N HA -0.083 4.657 4.740 0.000 0.000 0.246 320 N C 0.620 175.936 175.510 -0.323 0.000 1.246 320 N CA 0.163 52.865 53.050 -0.580 0.000 0.879 320 N CB -0.231 37.753 38.487 -0.839 0.000 1.098 320 N HN 0.270 nan 8.380 nan 0.000 0.444 321 F N 0.149 120.089 119.950 -0.018 0.000 2.063 321 F HA -0.352 4.175 4.527 0.000 0.000 0.297 321 F C 2.841 178.717 175.800 0.127 0.000 1.099 321 F CA 1.577 59.623 58.000 0.077 0.000 1.220 321 F CB -0.828 38.247 39.000 0.125 0.000 0.972 321 F HN 0.696 nan 8.300 nan 0.000 0.487 322 S N 0.390 116.295 115.700 0.342 0.000 2.369 322 S HA -0.260 4.210 4.470 0.000 0.000 0.225 322 S C 1.960 176.808 174.600 0.414 0.000 1.043 322 S CA 1.925 60.326 58.200 0.335 0.000 1.074 322 S CB -0.868 62.489 63.200 0.262 0.000 0.962 322 S HN 0.393 nan 8.310 nan 0.000 0.433 323 F N 0.060 120.070 119.950 0.100 0.000 2.161 323 F HA -0.161 4.366 4.527 0.000 0.000 0.300 323 F C 2.608 178.512 175.800 0.173 0.000 1.089 323 F CA 1.007 59.084 58.000 0.129 0.000 1.282 323 F CB -0.341 38.717 39.000 0.096 0.000 1.010 323 F HN 0.318 nan 8.300 nan 0.000 0.485 324 M N 0.978 120.795 119.600 0.361 0.000 2.080 324 M HA -0.109 4.371 4.480 0.000 0.000 0.260 324 M C 2.341 178.775 176.300 0.224 0.000 1.068 324 M CA 1.861 57.312 55.300 0.253 0.000 1.109 324 M CB -1.293 31.442 32.600 0.224 0.000 1.342 324 M HN 0.059 nan 8.290 nan 0.000 0.405 325 G N -1.202 107.737 108.800 0.232 0.000 2.418 325 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 325 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 325 G C 1.421 176.446 174.900 0.207 0.000 1.158 325 G CA 0.716 45.928 45.100 0.186 0.000 0.771 325 G HN 0.589 nan 8.290 nan 0.000 0.545 326 Q N -0.338 119.613 119.800 0.251 0.000 2.170 326 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 326 Q C 2.530 178.760 176.000 0.383 0.000 0.976 326 Q CA 0.577 56.542 55.803 0.271 0.000 0.858 326 Q CB -0.187 28.681 28.738 0.216 0.000 0.907 326 Q HN 0.420 nan 8.270 nan 0.000 0.433 327 L N 0.039 121.474 121.223 0.353 0.000 2.291 327 L HA -0.144 4.197 4.340 0.000 0.000 0.214 327 L C 1.970 178.995 176.870 0.258 0.000 1.120 327 L CA 0.612 55.641 54.840 0.315 0.000 0.799 327 L CB -0.035 42.166 42.059 0.236 0.000 0.925 327 L HN 0.259 nan 8.230 nan 0.000 0.446 328 L N -1.302 120.044 121.223 0.205 0.000 2.084 328 L HA -0.155 4.185 4.340 0.000 0.000 0.202 328 L C 2.568 179.524 176.870 0.142 0.000 1.074 328 L CA 0.888 55.809 54.840 0.135 0.000 0.757 328 L CB -0.459 41.660 42.059 0.100 0.000 0.918 328 L HN 0.248 nan 8.230 nan 0.000 0.444 329 Q N -0.090 119.817 119.800 0.177 0.000 2.096 329 Q HA -0.307 4.033 4.340 0.000 0.000 0.208 329 Q C 2.193 178.317 176.000 0.208 0.000 0.993 329 Q CA 2.363 58.267 55.803 0.168 0.000 0.862 329 Q CB -0.217 28.631 28.738 0.182 0.000 0.915 329 Q HN 0.407 nan 8.270 nan 0.000 0.416 330 F N 1.231 121.264 119.950 0.138 0.000 2.234 330 F HA -0.096 4.431 4.527 0.000 0.000 0.299 330 F C 2.062 177.893 175.800 0.052 0.000 1.087 330 F CA 1.717 59.796 58.000 0.132 0.000 1.340 330 F CB -0.239 38.888 39.000 0.213 0.000 1.031 330 F HN 0.197 nan 8.300 nan 0.000 0.500 331 E N 0.275 120.447 120.200 -0.047 0.000 2.023 331 E HA -0.262 4.088 4.350 0.000 0.000 0.196 331 E C 2.363 178.850 176.600 -0.188 0.000 1.003 331 E CA 2.100 58.401 56.400 -0.165 0.000 0.809 331 E CB -0.305 29.379 29.700 -0.028 0.000 0.755 331 E HN 0.515 nan 8.360 nan 0.000 0.449 332 S N 0.515 116.161 115.700 -0.090 0.000 2.368 332 S HA -0.340 4.130 4.470 0.000 0.000 0.226 332 S C 2.056 176.587 174.600 -0.115 0.000 1.044 332 S CA 1.790 59.946 58.200 -0.074 0.000 1.062 332 S CB -0.780 62.405 63.200 -0.025 0.000 0.931 332 S HN 0.385 nan 8.310 nan 0.000 0.440 333 Q N 0.655 120.375 119.800 -0.134 0.000 2.077 333 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 333 Q C 2.477 178.337 176.000 -0.232 0.000 0.989 333 Q CA 1.856 57.573 55.803 -0.144 0.000 0.853 333 Q CB -0.652 28.034 28.738 -0.086 0.000 0.907 333 Q HN 0.517 nan 8.270 nan 0.000 0.418 334 V N 1.057 120.706 119.914 -0.441 0.000 2.392 334 V HA -0.249 3.871 4.120 0.000 0.000 0.249 334 V C 2.095 178.055 176.094 -0.223 0.000 1.059 334 V CA 1.513 63.567 62.300 -0.410 0.000 1.051 334 V CB -0.454 31.009 31.823 -0.600 0.000 0.658 334 V HN 0.358 nan 8.190 nan 0.000 0.455 335 L N -0.416 120.697 121.223 -0.184 0.000 2.156 335 L HA 0.093 4.433 4.340 0.000 0.000 0.208 335 L C 1.783 178.602 176.870 -0.085 0.000 1.095 335 L CA 0.520 55.290 54.840 -0.116 0.000 0.770 335 L CB -0.643 41.359 42.059 -0.094 0.000 0.914 335 L HN 0.358 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 -0.057 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