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 3ew2_1_B DATA FIRST_RESID 208 DATA SEQUENCE DFSSIASASS SWQNQSGSTM IIQVDSFGNV SGQYVNRAQG TGcQNSPYPL DATA SEQUENCE TGRVNGTFIA FSVGWNNSTE NcNSATGWTG YAQVNGNNTE IVTSWNLAYE DATA SEQUENCE GGSGPAIEQG QDTFQYVPTT E 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 208 D HA 0.000 nan 4.640 nan 0.000 0.175 208 D C 0.000 176.192 176.300 -0.180 0.000 2.045 208 D CA 0.000 53.917 54.000 -0.138 0.000 0.868 208 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 209 F N 0.718 120.653 119.950 -0.025 0.000 2.641 209 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 209 F C 2.429 178.219 175.800 -0.018 0.000 1.146 209 F CA 0.907 58.893 58.000 -0.024 0.000 1.464 209 F CB 0.093 39.068 39.000 -0.041 0.000 1.101 209 F HN 0.283 nan 8.300 nan 0.000 0.585 210 S N -1.019 114.751 115.700 0.117 0.000 2.368 210 S HA -0.221 4.248 4.470 -0.001 0.000 0.225 210 S C 2.123 176.739 174.600 0.026 0.000 1.030 210 S CA 1.408 59.640 58.200 0.054 0.000 0.999 210 S CB -0.910 62.304 63.200 0.024 0.000 0.844 210 S HN 0.279 nan 8.310 nan 0.000 0.459 211 S N 1.897 117.596 115.700 -0.002 0.000 2.441 211 S HA -0.015 4.455 4.470 -0.001 0.000 0.242 211 S C 1.533 176.129 174.600 -0.006 0.000 1.018 211 S CA 1.266 59.449 58.200 -0.028 0.000 0.988 211 S CB -0.467 62.690 63.200 -0.072 0.000 0.778 211 S HN 0.483 nan 8.310 nan 0.000 0.498 212 I N 1.000 121.602 120.570 0.054 0.000 3.427 212 I HA 0.219 4.389 4.170 -0.001 0.000 0.288 212 I C 1.403 177.568 176.117 0.080 0.000 1.249 212 I CA -0.406 60.959 61.300 0.108 0.000 1.421 212 I CB -1.999 36.167 38.000 0.277 0.000 1.086 212 I HN 0.103 nan 8.210 nan 0.000 0.448 213 A N 1.406 124.255 122.820 0.049 0.000 2.583 213 A HA 0.126 4.446 4.320 -0.001 0.000 0.231 213 A C 1.443 179.028 177.584 0.000 0.000 1.065 213 A CA 1.012 53.056 52.037 0.012 0.000 0.760 213 A CB -0.169 18.819 19.000 -0.020 0.000 1.001 213 A HN 0.760 nan 8.150 nan 0.000 0.509 214 S N -1.882 113.810 115.700 -0.013 0.000 3.477 214 S HA 0.038 4.507 4.470 -0.001 0.000 0.357 214 S C 0.161 174.762 174.600 0.002 0.000 1.083 214 S CA 1.246 59.438 58.200 -0.014 0.000 1.042 214 S CB -2.487 60.695 63.200 -0.030 0.000 0.911 214 S HN 2.606 nan 8.310 nan 0.000 0.490 215 A N -0.337 122.493 122.820 0.017 0.000 2.594 215 A HA 0.795 5.115 4.320 -0.001 0.000 0.295 215 A C -0.015 177.595 177.584 0.042 0.000 1.071 215 A CA -0.140 51.912 52.037 0.026 0.000 0.685 215 A CB 1.242 20.259 19.000 0.027 0.000 1.285 215 A HN 0.713 nan 8.150 nan 0.000 0.405 216 S N 0.962 116.685 115.700 0.038 0.000 2.565 216 S HA 0.599 5.069 4.470 -0.001 0.000 0.276 216 S C 0.437 175.087 174.600 0.082 0.000 1.326 216 S CA 0.312 58.541 58.200 0.050 0.000 1.045 216 S CB 0.551 63.766 63.200 0.025 0.000 0.918 216 S HN 1.497 nan 8.310 nan 0.000 0.505 217 S N 1.823 117.606 115.700 0.139 0.000 2.541 217 S HA 0.716 5.186 4.470 -0.001 0.000 0.280 217 S C -0.736 173.933 174.600 0.114 0.000 1.112 217 S CA -0.821 57.482 58.200 0.172 0.000 0.925 217 S CB 1.625 65.016 63.200 0.319 0.000 1.067 217 S HN 0.444 nan 8.310 nan 0.000 0.479 218 S N 1.150 116.755 115.700 -0.158 0.000 2.593 218 S HA 0.789 5.259 4.470 -0.001 0.000 0.297 218 S C -1.547 172.707 174.600 -0.577 0.000 1.112 218 S CA -0.677 57.401 58.200 -0.203 0.000 1.043 218 S CB 0.325 63.411 63.200 -0.191 0.000 1.054 218 S HN 0.780 nan 8.310 nan 0.000 0.516 219 W N 0.756 122.034 121.300 -0.038 0.000 3.405 219 W HA 0.442 5.102 4.660 -0.000 0.000 0.329 219 W C -0.657 175.945 176.519 0.138 0.000 1.142 219 W CA -0.585 56.798 57.345 0.064 0.000 1.235 219 W CB 1.037 30.509 29.460 0.020 0.000 1.341 219 W HN 0.451 nan 8.180 nan 0.000 0.481 220 Q N 2.517 122.522 119.800 0.341 0.000 2.365 220 Q HA 0.383 4.723 4.340 -0.001 0.000 0.269 220 Q C -0.140 175.933 176.000 0.121 0.000 1.061 220 Q CA -1.104 54.825 55.803 0.211 0.000 0.816 220 Q CB 2.500 31.271 28.738 0.055 0.000 1.325 220 Q HN 0.532 nan 8.270 nan 0.000 0.446 221 N N 0.322 118.975 118.700 -0.077 0.000 2.502 221 N HA 0.002 4.742 4.740 -0.001 0.000 0.280 221 N C 0.637 176.088 175.510 -0.099 0.000 1.223 221 N CA -0.562 52.318 53.050 -0.284 0.000 0.966 221 N CB 0.527 38.561 38.487 -0.756 0.000 1.203 221 N HN 0.463 nan 8.380 nan 0.000 0.565 222 Q N -0.628 119.126 119.800 -0.076 0.000 2.439 222 Q HA 0.006 4.345 4.340 -0.001 0.000 0.211 222 Q C 0.093 176.094 176.000 0.000 0.000 0.978 222 Q CA 1.395 57.188 55.803 -0.017 0.000 0.897 222 Q CB -0.810 27.930 28.738 0.004 0.000 0.956 222 Q HN 0.583 nan 8.270 nan 0.000 0.483 223 S N -0.214 115.487 115.700 0.001 0.000 2.575 223 S HA 0.385 4.855 4.470 -0.001 0.000 0.215 223 S C 1.141 175.750 174.600 0.016 0.000 0.966 223 S CA 0.374 58.586 58.200 0.021 0.000 0.911 223 S CB 0.373 63.598 63.200 0.042 0.000 0.780 223 S HN 0.737 nan 8.310 nan 0.000 0.514 224 G N 1.400 110.204 108.800 0.006 0.000 2.175 224 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 224 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 224 G C 0.159 175.068 174.900 0.014 0.000 0.982 224 G CA 0.064 45.168 45.100 0.007 0.000 0.641 224 G HN 0.471 nan 8.290 nan 0.000 0.527 225 S N 0.198 115.916 115.700 0.030 0.000 2.564 225 S HA 0.597 5.067 4.470 -0.001 0.000 0.278 225 S C 0.337 174.920 174.600 -0.029 0.000 1.333 225 S CA 0.774 58.989 58.200 0.026 0.000 1.048 225 S CB 1.747 65.038 63.200 0.151 0.000 0.900 225 S HN 0.664 nan 8.310 nan 0.000 0.505 226 T N 2.988 117.458 114.554 -0.139 0.000 2.887 226 T HA 0.701 5.051 4.350 -0.001 0.000 0.288 226 T C -0.792 173.701 174.700 -0.346 0.000 1.021 226 T CA -0.927 61.099 62.100 -0.124 0.000 1.000 226 T CB 0.568 69.398 68.868 -0.063 0.000 1.034 226 T HN 0.661 nan 8.240 nan 0.000 0.467 227 M N 3.830 123.285 119.600 -0.240 0.000 2.457 227 M HA 0.655 5.135 4.480 -0.001 0.000 0.300 227 M C -1.642 174.615 176.300 -0.072 0.000 1.141 227 M CA -0.939 54.193 55.300 -0.280 0.000 0.901 227 M CB 1.972 34.283 32.600 -0.480 0.000 1.687 227 M HN 0.376 nan 8.290 nan 0.000 0.449 228 I N 5.017 125.549 120.570 -0.064 0.000 2.339 228 I HA 0.539 4.709 4.170 -0.001 0.000 0.290 228 I C -0.556 175.540 176.117 -0.033 0.000 0.994 228 I CA -0.907 60.390 61.300 -0.006 0.000 1.191 228 I CB 1.546 39.538 38.000 -0.014 0.000 1.343 228 I HN 0.796 nan 8.210 nan 0.000 0.458 229 I N 3.105 123.682 120.570 0.012 0.000 2.608 229 I HA 0.601 4.770 4.170 -0.001 0.000 0.295 229 I C -1.285 174.834 176.117 0.003 0.000 1.049 229 I CA -0.800 60.463 61.300 -0.062 0.000 1.063 229 I CB 2.053 39.921 38.000 -0.220 0.000 1.248 229 I HN 0.457 nan 8.210 nan 0.000 0.424 230 Q N 4.855 124.637 119.800 -0.031 0.000 2.333 230 Q HA 0.620 4.960 4.340 -0.001 0.000 0.265 230 Q C -1.108 174.878 176.000 -0.024 0.000 0.989 230 Q CA -0.590 55.211 55.803 -0.004 0.000 0.842 230 Q CB 2.636 31.373 28.738 -0.000 0.000 1.262 230 Q HN 0.619 nan 8.270 nan 0.000 0.451 231 V N 3.136 123.048 119.914 -0.004 0.000 2.417 231 V HA 0.370 4.490 4.120 -0.001 0.000 0.291 231 V C -0.350 175.741 176.094 -0.005 0.000 1.024 231 V CA -0.829 61.463 62.300 -0.013 0.000 0.861 231 V CB 1.424 33.251 31.823 0.006 0.000 0.985 231 V HN 0.845 nan 8.190 nan 0.000 0.436 232 D N 3.027 123.423 120.400 -0.007 0.000 2.529 232 D HA 0.251 4.890 4.640 -0.001 0.000 0.273 232 D C 1.153 177.365 176.300 -0.147 0.000 1.197 232 D CA -0.147 53.817 54.000 -0.059 0.000 1.070 232 D CB 0.915 41.721 40.800 0.010 0.000 1.134 232 D HN 0.385 nan 8.370 nan 0.000 0.590 233 S N -1.484 113.988 115.700 -0.380 0.000 2.522 233 S HA 0.003 4.473 4.470 -0.001 0.000 0.227 233 S C 1.276 175.645 174.600 -0.386 0.000 0.986 233 S CA -0.040 57.914 58.200 -0.409 0.000 0.929 233 S CB -0.823 62.095 63.200 -0.470 0.000 0.769 233 S HN 0.475 nan 8.310 nan 0.000 0.529 234 F N 1.827 121.786 119.950 0.015 0.000 2.797 234 F HA 0.406 4.933 4.527 -0.001 0.000 0.302 234 F C 1.946 177.755 175.800 0.014 0.000 1.130 234 F CA 0.005 58.014 58.000 0.014 0.000 1.387 234 F CB -0.304 38.701 39.000 0.008 0.000 1.107 234 F HN 0.369 nan 8.300 nan 0.000 0.577 235 G N 0.460 109.331 108.800 0.118 0.000 2.143 235 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.249 235 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.249 235 G C -0.029 174.911 174.900 0.067 0.000 0.981 235 G CA -0.400 44.748 45.100 0.080 0.000 0.665 235 G HN 0.295 nan 8.290 nan 0.000 0.528 236 N N -0.301 118.456 118.700 0.095 0.000 2.503 236 N HA 0.474 5.214 4.740 -0.001 0.000 0.267 236 N C 0.001 175.513 175.510 0.002 0.000 1.214 236 N CA 0.148 53.233 53.050 0.059 0.000 0.959 236 N CB 1.860 40.403 38.487 0.093 0.000 1.142 236 N HN 0.137 nan 8.380 nan 0.000 0.455 237 V N 1.002 120.898 119.914 -0.031 0.000 2.487 237 V HA 0.402 4.521 4.120 -0.001 0.000 0.298 237 V C -0.238 175.819 176.094 -0.063 0.000 1.028 237 V CA -0.606 61.641 62.300 -0.088 0.000 0.860 237 V CB 1.647 33.366 31.823 -0.173 0.000 0.991 237 V HN 0.613 nan 8.190 nan 0.000 0.427 238 S N 2.249 117.910 115.700 -0.065 0.000 2.568 238 S HA 1.001 5.471 4.470 -0.001 0.000 0.293 238 S C 0.216 174.772 174.600 -0.074 0.000 1.089 238 S CA -0.139 58.032 58.200 -0.048 0.000 0.945 238 S CB 2.143 65.333 63.200 -0.017 0.000 1.077 238 S HN 1.321 nan 8.310 nan 0.000 0.485 239 G N 0.938 109.701 108.800 -0.062 0.000 2.348 239 G HA2 0.501 4.461 3.960 -0.001 0.000 0.296 239 G HA3 0.501 4.461 3.960 -0.001 0.000 0.296 239 G C -2.534 172.350 174.900 -0.027 0.000 1.258 239 G CA -0.601 44.461 45.100 -0.062 0.000 0.868 239 G HN 0.459 nan 8.290 nan 0.000 0.488 240 Q N -0.716 119.074 119.800 -0.017 0.000 2.347 240 Q HA 0.490 4.829 4.340 -0.001 0.000 0.271 240 Q C -2.073 173.969 176.000 0.070 0.000 1.064 240 Q CA -0.619 55.207 55.803 0.038 0.000 0.800 240 Q CB 2.931 31.678 28.738 0.015 0.000 1.304 240 Q HN 0.624 nan 8.270 nan 0.000 0.438 241 Y N 1.056 121.398 120.300 0.071 0.000 2.326 241 Y HA 0.447 4.997 4.550 -0.001 0.000 0.329 241 Y C -1.003 175.065 175.900 0.279 0.000 0.973 241 Y CA -0.692 57.481 58.100 0.122 0.000 1.162 241 Y CB 1.316 39.840 38.460 0.107 0.000 1.147 241 Y HN 0.345 nan 8.280 nan 0.000 0.456 242 V N 6.294 126.252 119.914 0.073 0.000 2.328 242 V HA 0.198 4.318 4.120 -0.001 0.000 0.278 242 V C -0.321 175.902 176.094 0.214 0.000 1.021 242 V CA -0.847 61.582 62.300 0.214 0.000 0.838 242 V CB 0.960 32.836 31.823 0.090 0.000 0.999 242 V HN 0.770 nan 8.190 nan 0.000 0.447 243 N N 4.729 123.700 118.700 0.452 0.000 2.514 243 N HA 0.324 5.064 4.740 -0.001 0.000 0.277 243 N C 0.448 176.049 175.510 0.152 0.000 1.126 243 N CA -0.129 53.138 53.050 0.362 0.000 0.978 243 N CB 0.777 39.377 38.487 0.188 0.000 1.106 243 N HN 0.551 nan 8.380 nan 0.000 0.461 244 R N 1.693 122.252 120.500 0.098 0.000 2.549 244 R HA 0.315 4.655 4.340 -0.001 0.000 0.399 244 R C -0.467 175.842 176.300 0.015 0.000 0.964 244 R CA -0.499 55.627 56.100 0.044 0.000 1.173 244 R CB 0.635 30.958 30.300 0.038 0.000 1.535 244 R HN 0.538 nan 8.270 nan 0.000 0.551 245 A N 1.986 124.807 122.820 0.001 0.000 2.440 245 A HA 0.175 4.494 4.320 -0.001 0.000 0.251 245 A C 0.336 177.891 177.584 -0.048 0.000 1.089 245 A CA -0.259 51.765 52.037 -0.021 0.000 0.779 245 A CB 0.371 19.348 19.000 -0.038 0.000 1.022 245 A HN 0.236 nan 8.150 nan 0.000 0.492 246 Q N 1.556 121.338 119.800 -0.030 0.000 2.340 246 Q HA 0.510 4.849 4.340 -0.001 0.000 0.249 246 Q C 0.721 176.688 176.000 -0.054 0.000 0.957 246 Q CA 0.399 56.180 55.803 -0.036 0.000 0.882 246 Q CB 0.828 29.555 28.738 -0.019 0.000 1.235 246 Q HN 2.107 nan 8.270 nan 0.000 0.439 247 G N 0.891 109.652 108.800 -0.064 0.000 2.175 247 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 247 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 247 G C 0.037 174.860 174.900 -0.129 0.000 0.982 247 G CA 0.249 45.302 45.100 -0.079 0.000 0.641 247 G HN 1.367 nan 8.290 nan 0.000 0.527 248 T N -1.686 112.776 114.554 -0.154 0.000 2.893 248 T HA 0.784 5.133 4.350 -0.001 0.000 0.291 248 T C 0.828 175.397 174.700 -0.219 0.000 1.028 248 T CA 0.427 62.383 62.100 -0.240 0.000 0.995 248 T CB 2.192 70.864 68.868 -0.326 0.000 1.051 248 T HN 1.404 nan 8.240 nan 0.000 0.470 249 G N -0.507 108.140 108.800 -0.256 0.000 2.553 249 G HA2 0.408 4.368 3.960 -0.001 0.000 0.278 249 G HA3 0.408 4.368 3.960 -0.001 0.000 0.278 249 G C 0.313 175.076 174.900 -0.228 0.000 1.349 249 G CA -0.307 44.681 45.100 -0.186 0.000 1.037 249 G HN 1.585 nan 8.290 nan 0.000 0.508 250 c N -0.785 117.754 118.600 -0.103 0.000 4.300 250 c HA -0.110 4.460 4.570 -0.001 0.000 0.304 250 c C 0.684 174.798 174.090 0.040 0.000 1.367 250 c CA 0.382 56.699 56.329 -0.020 0.000 2.032 250 c CB -2.828 39.533 42.510 -0.248 0.000 1.285 250 c HN 0.720 nan 8.230 nan 0.000 0.737 251 Q N 0.174 120.011 119.800 0.061 0.000 2.226 251 Q HA 0.460 4.800 4.340 -0.001 0.000 0.256 251 Q C 0.733 176.817 176.000 0.139 0.000 0.962 251 Q CA -0.640 55.212 55.803 0.083 0.000 0.887 251 Q CB 0.774 29.523 28.738 0.019 0.000 1.282 251 Q HN 0.503 nan 8.270 nan 0.000 0.449 252 N N 0.059 118.845 118.700 0.143 0.000 2.818 252 N HA -0.155 4.585 4.740 -0.001 0.000 0.250 252 N C -1.154 174.429 175.510 0.122 0.000 1.108 252 N CA 1.199 54.316 53.050 0.111 0.000 0.745 252 N CB -1.135 37.392 38.487 0.068 0.000 1.104 252 N HN 0.501 nan 8.380 nan 0.000 0.557 253 S N -0.093 115.724 115.700 0.194 0.000 2.566 253 S HA 0.539 5.008 4.470 -0.001 0.000 0.273 253 S C -2.870 171.786 174.600 0.094 0.000 1.157 253 S CA -0.970 57.296 58.200 0.110 0.000 0.938 253 S CB 2.203 65.471 63.200 0.113 0.000 1.087 253 S HN -0.043 nan 8.310 nan 0.000 0.474 254 P HA 0.364 nan 4.420 nan 0.000 0.285 254 P C -1.609 175.566 177.300 -0.209 0.000 1.259 254 P CA -0.266 62.837 63.100 0.007 0.000 0.794 254 P CB 0.265 31.959 31.700 -0.010 0.000 0.940 255 Y N 3.597 123.989 120.300 0.154 0.000 2.364 255 Y HA 0.404 4.954 4.550 -0.001 0.000 0.340 255 Y C -1.888 174.028 175.900 0.026 0.000 0.975 255 Y CA -2.385 55.768 58.100 0.088 0.000 1.089 255 Y CB 1.691 40.192 38.460 0.069 0.000 1.192 255 Y HN 0.305 nan 8.280 nan 0.000 0.454 256 P HA 0.257 nan 4.420 nan 0.000 0.274 256 P C -1.075 176.242 177.300 0.029 0.000 1.237 256 P CA -0.377 62.749 63.100 0.043 0.000 0.793 256 P CB 1.122 32.830 31.700 0.013 0.000 0.977 257 L N -0.163 121.069 121.223 0.015 0.000 2.434 257 L HA 0.839 5.179 4.340 -0.001 0.000 0.260 257 L C -1.406 175.466 176.870 0.004 0.000 0.983 257 L CA -0.410 54.440 54.840 0.016 0.000 0.820 257 L CB 2.558 44.626 42.059 0.015 0.000 1.361 257 L HN 0.406 nan 8.230 nan 0.000 0.410 258 T N 1.945 116.522 114.554 0.038 0.000 2.956 258 T HA 0.856 5.206 4.350 -0.001 0.000 0.312 258 T C -0.572 174.171 174.700 0.073 0.000 1.151 258 T CA 0.308 62.424 62.100 0.027 0.000 1.024 258 T CB 1.693 70.570 68.868 0.016 0.000 1.140 258 T HN 1.239 nan 8.240 nan 0.000 0.473 259 G N 2.813 111.643 108.800 0.050 0.000 2.570 259 G HA2 0.686 4.645 3.960 -0.001 0.000 0.310 259 G HA3 0.686 4.645 3.960 -0.001 0.000 0.310 259 G C -1.953 172.963 174.900 0.028 0.000 1.266 259 G CA -0.756 44.390 45.100 0.077 0.000 0.825 259 G HN 0.729 nan 8.290 nan 0.000 0.483 260 R N -0.621 119.894 120.500 0.026 0.000 2.698 260 R HA 0.659 4.998 4.340 -0.001 0.000 0.275 260 R C -0.834 175.459 176.300 -0.013 0.000 1.001 260 R CA -0.600 55.508 56.100 0.014 0.000 0.896 260 R CB 1.635 31.958 30.300 0.038 0.000 1.218 260 R HN 1.077 nan 8.270 nan 0.000 0.462 261 V N -0.295 119.608 119.914 -0.018 0.000 2.628 261 V HA 0.659 4.779 4.120 -0.001 0.000 0.306 261 V C -0.424 175.731 176.094 0.102 0.000 1.045 261 V CA -0.870 61.425 62.300 -0.009 0.000 0.905 261 V CB 2.065 33.835 31.823 -0.088 0.000 0.997 261 V HN 0.730 nan 8.190 nan 0.000 0.436 262 N N 2.559 121.374 118.700 0.191 0.000 2.576 262 N HA 0.590 5.329 4.740 -0.001 0.000 0.269 262 N C 0.453 176.144 175.510 0.301 0.000 1.058 262 N CA 0.859 54.037 53.050 0.213 0.000 0.860 262 N CB 1.409 40.009 38.487 0.188 0.000 1.249 262 N HN 1.537 nan 8.380 nan 0.000 0.525 263 G N 2.424 111.361 108.800 0.228 0.000 2.620 263 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.315 263 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.315 263 G C 0.765 175.778 174.900 0.189 0.000 1.179 263 G CA 0.838 46.053 45.100 0.191 0.000 0.971 263 G HN 0.522 nan 8.290 nan 0.000 0.544 264 T N 1.443 116.027 114.554 0.050 0.000 3.086 264 T HA 0.501 4.851 4.350 -0.001 0.000 0.250 264 T C 0.199 174.802 174.700 -0.161 0.000 1.074 264 T CA 0.392 62.369 62.100 -0.205 0.000 0.988 264 T CB -0.179 68.411 68.868 -0.463 0.000 0.988 264 T HN 0.259 nan 8.240 nan 0.000 0.530 265 F N 0.793 120.945 119.950 0.337 0.000 2.432 265 F HA 0.708 5.235 4.527 -0.001 0.000 0.329 265 F C -0.013 175.915 175.800 0.213 0.000 1.076 265 F CA -1.503 56.677 58.000 0.300 0.000 1.018 265 F CB 1.189 40.304 39.000 0.192 0.000 1.201 265 F HN -0.110 nan 8.300 nan 0.000 0.489 266 I N 0.870 121.623 120.570 0.305 0.000 2.913 266 I HA 0.806 4.975 4.170 -0.001 0.000 0.302 266 I C -1.789 174.412 176.117 0.141 0.000 1.246 266 I CA -0.637 60.697 61.300 0.057 0.000 1.010 266 I CB 1.978 39.791 38.000 -0.311 0.000 1.259 266 I HN 0.701 nan 8.210 nan 0.000 0.434 267 A N 5.664 128.552 122.820 0.113 0.000 2.488 267 A HA 0.846 5.166 4.320 -0.001 0.000 0.298 267 A C -1.491 176.178 177.584 0.142 0.000 1.044 267 A CA -0.378 51.712 52.037 0.087 0.000 0.693 267 A CB 1.096 20.134 19.000 0.064 0.000 1.272 267 A HN 0.784 nan 8.150 nan 0.000 0.402 268 F N -0.565 119.420 119.950 0.058 0.000 2.685 268 F HA 0.918 5.445 4.527 -0.000 0.000 0.315 268 F C -0.317 175.573 175.800 0.150 0.000 1.126 268 F CA -0.996 57.016 58.000 0.019 0.000 0.950 268 F CB 1.406 40.335 39.000 -0.119 0.000 1.360 268 F HN 0.392 nan 8.300 nan 0.000 0.469 269 S N 0.542 116.399 115.700 0.262 0.000 2.540 269 S HA 0.800 5.270 4.470 -0.001 0.000 0.275 269 S C -1.628 173.023 174.600 0.085 0.000 1.123 269 S CA -0.724 57.549 58.200 0.122 0.000 0.907 269 S CB 2.117 65.340 63.200 0.038 0.000 1.081 269 S HN 0.659 nan 8.310 nan 0.000 0.476 270 V N 1.480 121.347 119.914 -0.078 0.000 2.733 270 V HA 0.743 4.863 4.120 -0.001 0.000 0.306 270 V C 0.304 176.057 176.094 -0.569 0.000 1.084 270 V CA -0.574 61.511 62.300 -0.358 0.000 0.905 270 V CB 2.159 33.560 31.823 -0.703 0.000 1.010 270 V HN 1.005 nan 8.190 nan 0.000 0.424 271 G N 2.114 110.668 108.800 -0.409 0.000 2.348 271 G HA2 0.472 4.432 3.960 -0.001 0.000 0.312 271 G HA3 0.472 4.432 3.960 -0.001 0.000 0.312 271 G C -0.767 173.933 174.900 -0.334 0.000 1.126 271 G CA -0.465 44.441 45.100 -0.325 0.000 0.865 271 G HN 0.808 nan 8.290 nan 0.000 0.474 272 W N 1.996 123.282 121.300 -0.023 0.000 2.237 272 W HA 0.328 4.988 4.660 -0.001 0.000 0.420 272 W C 0.554 177.137 176.519 0.106 0.000 0.635 272 W CA -0.737 56.520 57.345 -0.147 0.000 2.255 272 W CB 0.205 29.507 29.460 -0.263 0.000 1.432 272 W HN 0.370 nan 8.180 nan 0.000 0.643 273 N N 1.933 120.880 118.700 0.411 0.000 2.397 273 N HA 0.097 4.836 4.740 -0.001 0.000 0.291 273 N C -0.119 175.590 175.510 0.332 0.000 1.065 273 N CA -0.402 52.887 53.050 0.399 0.000 0.884 273 N CB 0.990 39.600 38.487 0.205 0.000 1.551 273 N HN 0.098 nan 8.380 nan 0.000 0.487 274 N N 1.127 119.943 118.700 0.193 0.000 2.160 274 N HA 0.078 4.817 4.740 -0.001 0.000 0.226 274 N C 0.043 175.525 175.510 -0.046 0.000 1.256 274 N CA 0.532 53.534 53.050 -0.079 0.000 0.890 274 N CB -0.065 38.119 38.487 -0.504 0.000 1.116 274 N HN 0.548 nan 8.380 nan 0.000 0.517 275 S N -2.567 113.149 115.700 0.027 0.000 2.596 275 S HA -0.262 4.207 4.470 -0.001 0.000 0.260 275 S C 0.894 175.506 174.600 0.019 0.000 1.282 275 S CA 1.599 59.813 58.200 0.024 0.000 1.357 275 S CB -2.573 60.630 63.200 0.006 0.000 1.674 275 S HN 0.326 nan 8.310 nan 0.000 0.641 276 T N 0.936 115.494 114.554 0.006 0.000 3.010 276 T HA 0.384 4.733 4.350 -0.001 0.000 0.252 276 T C 0.445 175.191 174.700 0.076 0.000 1.047 276 T CA 0.980 63.092 62.100 0.021 0.000 1.140 276 T CB 0.056 68.917 68.868 -0.012 0.000 0.885 276 T HN 0.779 nan 8.240 nan 0.000 0.464 277 E N 0.976 121.261 120.200 0.142 0.000 2.347 277 E HA 0.354 4.704 4.350 -0.001 0.000 0.285 277 E C -1.938 174.829 176.600 0.279 0.000 0.925 277 E CA -0.652 55.867 56.400 0.197 0.000 0.779 277 E CB 1.168 31.001 29.700 0.220 0.000 1.233 277 E HN -0.023 nan 8.360 nan 0.000 0.414 278 N N 3.461 122.276 118.700 0.192 0.000 2.446 278 N HA 0.257 4.997 4.740 -0.001 0.000 0.265 278 N C -0.796 174.798 175.510 0.141 0.000 0.975 278 N CA -0.546 52.619 53.050 0.192 0.000 0.928 278 N CB 1.022 39.594 38.487 0.142 0.000 1.160 278 N HN 0.470 nan 8.380 nan 0.000 0.495 279 c N 2.514 121.203 118.600 0.148 0.000 2.780 279 c HA 0.337 4.907 4.570 -0.001 0.000 0.287 279 c C 0.782 174.934 174.090 0.104 0.000 1.288 279 c CA -0.510 55.862 56.329 0.072 0.000 1.713 279 c CB -2.341 40.140 42.510 -0.048 0.000 1.955 279 c HN 0.907 nan 8.230 nan 0.000 0.613 280 N N 1.822 120.602 118.700 0.134 0.000 2.667 280 N HA -0.184 4.556 4.740 -0.001 0.000 0.263 280 N C -0.245 175.358 175.510 0.155 0.000 1.038 280 N CA 1.017 54.142 53.050 0.125 0.000 0.749 280 N CB -0.717 37.827 38.487 0.095 0.000 0.892 280 N HN 0.827 nan 8.380 nan 0.000 0.546 281 S N -1.537 114.285 115.700 0.203 0.000 2.627 281 S HA 0.883 5.353 4.470 -0.001 0.000 0.268 281 S C -1.311 173.474 174.600 0.308 0.000 1.130 281 S CA -0.502 57.856 58.200 0.263 0.000 0.819 281 S CB 1.469 64.844 63.200 0.290 0.000 1.100 281 S HN 1.088 nan 8.310 nan 0.000 0.465 282 A N 0.353 123.333 122.820 0.268 0.000 2.572 282 A HA 0.907 5.227 4.320 -0.001 0.000 0.295 282 A C -0.776 176.862 177.584 0.090 0.000 1.072 282 A CA -0.746 51.330 52.037 0.064 0.000 0.691 282 A CB 1.724 20.713 19.000 -0.020 0.000 1.291 282 A HN 1.046 nan 8.150 nan 0.000 0.404 283 T N 0.463 114.959 114.554 -0.097 0.000 2.886 283 T HA 0.705 5.054 4.350 -0.001 0.000 0.292 283 T C -0.002 174.501 174.700 -0.329 0.000 1.012 283 T CA -0.003 61.964 62.100 -0.222 0.000 0.982 283 T CB 1.838 70.487 68.868 -0.365 0.000 1.018 283 T HN 1.345 nan 8.240 nan 0.000 0.451 284 G N 1.295 109.908 108.800 -0.312 0.000 2.482 284 G HA2 0.682 4.642 3.960 -0.001 0.000 0.317 284 G HA3 0.682 4.642 3.960 -0.001 0.000 0.317 284 G C -1.502 173.234 174.900 -0.273 0.000 1.241 284 G CA -0.626 44.355 45.100 -0.200 0.000 0.967 284 G HN 0.545 nan 8.290 nan 0.000 0.482 285 W N 0.260 121.330 121.300 -0.382 0.000 2.844 285 W HA 0.597 5.257 4.660 -0.000 0.000 0.340 285 W C -0.744 175.587 176.519 -0.313 0.000 1.093 285 W CA -0.548 56.583 57.345 -0.355 0.000 1.212 285 W CB 2.962 31.893 29.460 -0.882 0.000 1.422 285 W HN 0.472 nan 8.180 nan 0.000 0.515 286 T N 1.017 115.659 114.554 0.147 0.000 2.993 286 T HA 0.709 5.059 4.350 -0.001 0.000 0.312 286 T C -0.130 174.712 174.700 0.236 0.000 1.115 286 T CA -0.449 61.740 62.100 0.149 0.000 1.027 286 T CB 2.316 71.257 68.868 0.121 0.000 1.116 286 T HN 0.707 nan 8.240 nan 0.000 0.464 287 G N 1.278 110.249 108.800 0.285 0.000 2.500 287 G HA2 0.644 4.604 3.960 -0.001 0.000 0.299 287 G HA3 0.644 4.604 3.960 -0.001 0.000 0.299 287 G C -2.330 172.826 174.900 0.428 0.000 1.242 287 G CA -0.769 44.522 45.100 0.319 0.000 0.859 287 G HN 0.844 nan 8.290 nan 0.000 0.481 288 Y N -1.710 118.731 120.300 0.234 0.000 2.562 288 Y HA 0.848 5.398 4.550 -0.001 0.000 0.345 288 Y C 0.066 176.002 175.900 0.061 0.000 1.045 288 Y CA -1.525 56.612 58.100 0.062 0.000 1.028 288 Y CB 1.131 39.507 38.460 -0.140 0.000 1.297 288 Y HN 1.015 nan 8.280 nan 0.000 0.463 289 A N 2.942 125.786 122.820 0.040 0.000 2.388 289 A HA 0.616 4.936 4.320 -0.001 0.000 0.257 289 A C -0.392 177.192 177.584 0.000 0.000 1.095 289 A CA -0.165 51.800 52.037 -0.120 0.000 0.791 289 A CB 0.298 18.929 19.000 -0.615 0.000 1.029 289 A HN 0.903 nan 8.150 nan 0.000 0.489 290 Q N 0.142 119.961 119.800 0.033 0.000 2.482 290 Q HA 0.653 4.993 4.340 -0.001 0.000 0.286 290 Q C -1.836 174.200 176.000 0.060 0.000 1.007 290 Q CA -0.980 54.872 55.803 0.080 0.000 0.801 290 Q CB 1.599 30.453 28.738 0.194 0.000 1.455 290 Q HN 0.371 nan 8.270 nan 0.000 0.398 291 V N 1.917 121.859 119.914 0.046 0.000 2.407 291 V HA 0.364 4.483 4.120 -0.001 0.000 0.278 291 V C -0.646 175.482 176.094 0.056 0.000 1.037 291 V CA -0.354 61.971 62.300 0.041 0.000 0.900 291 V CB 1.012 32.843 31.823 0.014 0.000 0.983 291 V HN 0.845 nan 8.190 nan 0.000 0.459 292 N N 3.743 122.480 118.700 0.062 0.000 2.531 292 N HA 0.543 5.283 4.740 -0.001 0.000 0.268 292 N C 0.492 176.031 175.510 0.049 0.000 1.023 292 N CA 0.465 53.552 53.050 0.061 0.000 0.896 292 N CB 1.268 39.799 38.487 0.074 0.000 1.233 292 N HN 0.906 nan 8.380 nan 0.000 0.512 293 G N 3.210 112.033 108.800 0.038 0.000 2.543 293 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.286 293 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.286 293 G C 0.087 175.003 174.900 0.026 0.000 1.153 293 G CA 0.015 45.133 45.100 0.029 0.000 0.968 293 G HN 0.611 nan 8.290 nan 0.000 0.544 294 N N 1.558 120.273 118.700 0.025 0.000 2.338 294 N HA 0.108 4.848 4.740 -0.001 0.000 0.251 294 N C -0.067 175.464 175.510 0.034 0.000 1.199 294 N CA -0.132 52.931 53.050 0.023 0.000 0.879 294 N CB -0.161 38.335 38.487 0.014 0.000 1.159 294 N HN 0.405 nan 8.380 nan 0.000 0.514 295 N N 0.269 118.998 118.700 0.048 0.000 2.509 295 N HA 0.089 4.828 4.740 -0.001 0.000 0.287 295 N C -0.688 174.873 175.510 0.085 0.000 1.121 295 N CA 0.105 53.200 53.050 0.075 0.000 0.977 295 N CB 1.571 40.106 38.487 0.081 0.000 1.167 295 N HN -0.058 nan 8.380 nan 0.000 0.476 296 T N 0.703 115.321 114.554 0.107 0.000 2.845 296 T HA 0.382 4.731 4.350 -0.001 0.000 0.288 296 T C -0.468 174.400 174.700 0.279 0.000 0.980 296 T CA -0.466 61.715 62.100 0.134 0.000 1.071 296 T CB 0.186 69.088 68.868 0.056 0.000 0.941 296 T HN 0.614 nan 8.240 nan 0.000 0.487 297 E N 3.927 124.287 120.200 0.266 0.000 2.423 297 E HA 0.541 4.891 4.350 -0.001 0.000 0.269 297 E C -1.134 175.615 176.600 0.248 0.000 0.948 297 E CA -1.198 55.417 56.400 0.359 0.000 0.802 297 E CB 1.643 31.485 29.700 0.237 0.000 1.339 297 E HN 0.577 nan 8.360 nan 0.000 0.445 298 I N 1.693 122.419 120.570 0.260 0.000 2.382 298 I HA 0.215 4.385 4.170 -0.001 0.000 0.285 298 I C -0.633 175.546 176.117 0.103 0.000 1.007 298 I CA -1.138 60.233 61.300 0.119 0.000 1.142 298 I CB 1.797 39.834 38.000 0.061 0.000 1.289 298 I HN 0.271 nan 8.210 nan 0.000 0.453 299 V N 5.175 124.955 119.914 -0.224 0.000 2.488 299 V HA 0.429 4.549 4.120 -0.001 0.000 0.277 299 V C 0.494 176.528 176.094 -0.100 0.000 1.046 299 V CA -0.134 62.010 62.300 -0.260 0.000 0.986 299 V CB 1.167 32.622 31.823 -0.614 0.000 0.989 299 V HN 0.869 nan 8.190 nan 0.000 0.475 300 T N 1.299 115.948 114.554 0.160 0.000 2.916 300 T HA 0.632 4.982 4.350 -0.001 0.000 0.305 300 T C -0.515 174.348 174.700 0.272 0.000 1.119 300 T CA -0.621 61.661 62.100 0.304 0.000 1.008 300 T CB 1.929 71.153 68.868 0.594 0.000 1.129 300 T HN 0.476 nan 8.240 nan 0.000 0.480 301 S N 2.312 118.133 115.700 0.201 0.000 2.593 301 S HA 0.855 5.324 4.470 -0.001 0.000 0.297 301 S C -0.816 173.850 174.600 0.110 0.000 1.112 301 S CA -0.983 57.245 58.200 0.046 0.000 1.043 301 S CB 0.683 63.870 63.200 -0.021 0.000 1.054 301 S HN 0.853 nan 8.310 nan 0.000 0.516 302 W N 0.717 121.963 121.300 -0.090 0.000 3.083 302 W HA 0.586 5.245 4.660 -0.000 0.000 0.333 302 W C -1.539 174.819 176.519 -0.269 0.000 1.217 302 W CA -0.769 56.378 57.345 -0.330 0.000 1.170 302 W CB 0.961 29.962 29.460 -0.765 0.000 1.437 302 W HN 0.392 nan 8.180 nan 0.000 0.557 303 N N 1.825 120.590 118.700 0.109 0.000 2.238 303 N HA 0.534 5.273 4.740 -0.001 0.000 0.302 303 N C -1.869 173.752 175.510 0.185 0.000 1.072 303 N CA -0.635 52.497 53.050 0.137 0.000 0.792 303 N CB 2.955 41.451 38.487 0.015 0.000 1.425 303 N HN 0.456 nan 8.380 nan 0.000 0.478 304 L N 1.633 123.027 121.223 0.285 0.000 2.343 304 L HA 0.708 5.048 4.340 -0.001 0.000 0.278 304 L C -0.858 176.172 176.870 0.266 0.000 0.996 304 L CA -0.724 54.242 54.840 0.210 0.000 0.831 304 L CB 1.082 43.247 42.059 0.177 0.000 1.232 304 L HN 0.607 nan 8.230 nan 0.000 0.413 305 A N 5.389 128.329 122.820 0.200 0.000 2.271 305 A HA 0.746 5.065 4.320 -0.001 0.000 0.317 305 A C -1.337 176.373 177.584 0.210 0.000 1.245 305 A CA -0.282 51.839 52.037 0.140 0.000 0.857 305 A CB 0.241 19.269 19.000 0.048 0.000 1.175 305 A HN 0.898 nan 8.150 nan 0.000 0.512 306 Y N -0.581 119.732 120.300 0.022 0.000 2.705 306 Y HA 0.727 5.276 4.550 -0.001 0.000 0.332 306 Y C -0.643 175.263 175.900 0.010 0.000 1.221 306 Y CA -1.427 56.684 58.100 0.018 0.000 1.059 306 Y CB 0.935 39.393 38.460 -0.003 0.000 1.298 306 Y HN 0.470 nan 8.280 nan 0.000 0.459 307 E N 1.510 121.752 120.200 0.071 0.000 1.963 307 E HA 0.453 4.803 4.350 -0.001 0.000 0.274 307 E C 0.426 177.092 176.600 0.111 0.000 1.061 307 E CA 0.014 56.404 56.400 -0.016 0.000 0.847 307 E CB 0.275 29.999 29.700 0.040 0.000 1.083 307 E HN 0.981 nan 8.360 nan 0.000 0.402 308 G N 2.196 110.943 108.800 -0.089 0.000 2.593 308 G HA2 0.164 4.124 3.960 -0.001 0.000 0.279 308 G HA3 0.164 4.124 3.960 -0.001 0.000 0.279 308 G C 0.772 175.711 174.900 0.065 0.000 1.329 308 G CA -0.092 45.077 45.100 0.115 0.000 1.036 308 G HN 0.621 nan 8.290 nan 0.000 0.555 309 G N -1.559 107.278 108.800 0.061 0.000 2.762 309 G HA2 0.104 4.064 3.960 -0.001 0.000 0.209 309 G HA3 0.104 4.064 3.960 -0.001 0.000 0.209 309 G C 1.894 176.802 174.900 0.014 0.000 1.134 309 G CA 1.210 46.330 45.100 0.033 0.000 0.781 309 G HN 0.861 nan 8.290 nan 0.000 0.528 310 S N -0.329 115.377 115.700 0.010 0.000 2.453 310 S HA 0.450 4.919 4.470 -0.001 0.000 0.231 310 S C 1.195 175.782 174.600 -0.022 0.000 1.005 310 S CA 0.857 59.055 58.200 -0.004 0.000 0.949 310 S CB 0.064 63.262 63.200 -0.003 0.000 0.774 310 S HN 1.353 nan 8.310 nan 0.000 0.510 311 G N 0.902 109.679 108.800 -0.039 0.000 2.369 311 G HA2 0.282 4.242 3.960 -0.001 0.000 0.295 311 G HA3 0.282 4.242 3.960 -0.001 0.000 0.295 311 G C -3.481 171.344 174.900 -0.125 0.000 1.298 311 G CA -0.796 44.267 45.100 -0.062 0.000 0.940 311 G HN 0.095 nan 8.290 nan 0.000 0.536 312 P HA 0.452 nan 4.420 nan 0.000 0.264 312 P C -0.103 177.027 177.300 -0.284 0.000 1.193 312 P CA 0.847 63.817 63.100 -0.217 0.000 0.763 312 P CB 1.175 32.793 31.700 -0.136 0.000 0.810 313 A N 3.973 126.474 122.820 -0.532 0.000 2.430 313 A HA 0.815 5.135 4.320 -0.001 0.000 0.300 313 A C -0.721 176.636 177.584 -0.379 0.000 1.124 313 A CA -0.860 50.905 52.037 -0.453 0.000 0.766 313 A CB 1.286 20.017 19.000 -0.449 0.000 1.328 313 A HN 0.460 nan 8.150 nan 0.000 0.424 314 I N 1.133 121.633 120.570 -0.116 0.000 2.439 314 I HA 0.310 4.480 4.170 -0.001 0.000 0.283 314 I C -0.189 175.986 176.117 0.097 0.000 1.023 314 I CA -0.161 61.148 61.300 0.016 0.000 1.100 314 I CB 1.753 39.748 38.000 -0.009 0.000 1.238 314 I HN 0.792 nan 8.210 nan 0.000 0.445 315 E N 6.090 126.428 120.200 0.229 0.000 2.266 315 E HA 0.323 4.672 4.350 -0.001 0.000 0.277 315 E C -0.902 175.729 176.600 0.051 0.000 1.018 315 E CA -0.484 56.022 56.400 0.177 0.000 0.840 315 E CB 1.488 31.355 29.700 0.278 0.000 1.082 315 E HN 0.529 nan 8.360 nan 0.000 0.395 316 Q N 1.173 120.886 119.800 -0.145 0.000 2.205 316 Q HA 0.647 4.987 4.340 -0.001 0.000 0.249 316 Q C -0.445 175.011 176.000 -0.908 0.000 0.948 316 Q CA -0.576 54.976 55.803 -0.419 0.000 0.895 316 Q CB 1.992 30.559 28.738 -0.285 0.000 1.249 316 Q HN 0.732 nan 8.270 nan 0.000 0.458 317 G N 0.513 108.401 108.800 -1.519 0.000 2.488 317 G HA2 0.356 4.316 3.960 -0.001 0.000 0.301 317 G HA3 0.356 4.316 3.960 -0.001 0.000 0.301 317 G C -1.909 172.132 174.900 -1.432 0.000 1.339 317 G CA -0.641 43.437 45.100 -1.704 0.000 0.803 317 G HN 0.486 nan 8.290 nan 0.000 0.482 318 Q N -0.456 118.965 119.800 -0.632 0.000 2.423 318 Q HA 0.648 4.987 4.340 -0.001 0.000 0.278 318 Q C -1.984 174.230 176.000 0.357 0.000 1.097 318 Q CA -0.972 54.770 55.803 -0.102 0.000 0.809 318 Q CB 3.109 31.828 28.738 -0.031 0.000 1.391 318 Q HN 0.372 nan 8.270 nan 0.000 0.428 319 D N 0.926 121.582 120.400 0.427 0.000 2.990 319 D HA 0.347 4.986 4.640 -0.001 0.000 0.227 319 D C -1.395 174.974 176.300 0.115 0.000 1.249 319 D CA -0.222 53.951 54.000 0.289 0.000 0.891 319 D CB 2.374 43.404 40.800 0.383 0.000 1.647 319 D HN 0.334 nan 8.370 nan 0.000 0.530 320 T N 1.899 116.430 114.554 -0.038 0.000 2.792 320 T HA 0.512 4.861 4.350 -0.001 0.000 0.280 320 T C -0.384 174.263 174.700 -0.088 0.000 0.990 320 T CA -0.436 61.675 62.100 0.018 0.000 0.960 320 T CB 0.398 69.298 68.868 0.053 0.000 0.939 320 T HN 0.058 nan 8.240 nan 0.000 0.439 321 F N 2.467 122.535 119.950 0.196 0.000 2.420 321 F HA 0.443 4.970 4.527 -0.001 0.000 0.342 321 F C 0.719 176.727 175.800 0.347 0.000 1.113 321 F CA -0.931 57.224 58.000 0.259 0.000 1.059 321 F CB 1.413 40.567 39.000 0.257 0.000 1.128 321 F HN 0.202 nan 8.300 nan 0.000 0.475 322 Q N 2.714 122.782 119.800 0.446 0.000 2.282 322 Q HA 0.163 4.503 4.340 -0.001 0.000 0.260 322 Q C -0.906 175.246 176.000 0.253 0.000 0.964 322 Q CA -0.930 55.065 55.803 0.321 0.000 0.880 322 Q CB 1.903 30.717 28.738 0.128 0.000 1.286 322 Q HN 0.631 nan 8.270 nan 0.000 0.445 323 Y N 1.901 122.141 120.300 -0.100 0.000 2.712 323 Y HA 0.117 4.666 4.550 -0.001 0.000 0.333 323 Y C -0.659 174.994 175.900 -0.412 0.000 1.225 323 Y CA 0.226 57.873 58.100 -0.755 0.000 1.499 323 Y CB 0.547 38.511 38.460 -0.827 0.000 1.288 323 Y HN 0.309 nan 8.280 nan 0.000 0.575 324 V N 9.427 128.589 119.914 -1.253 0.000 2.407 324 V HA 0.347 4.467 4.120 -0.001 0.000 0.291 324 V C -2.158 173.223 176.094 -1.189 0.000 1.018 324 V CA -1.946 59.811 62.300 -0.906 0.000 0.842 324 V CB 1.559 33.090 31.823 -0.486 0.000 0.996 324 V HN 0.739 nan 8.190 nan 0.000 0.426 325 P HA 0.254 nan 4.420 nan 0.000 0.274 325 P C -0.120 176.996 177.300 -0.306 0.000 1.237 325 P CA -0.238 62.544 63.100 -0.529 0.000 0.793 325 P CB 0.307 31.864 31.700 -0.238 0.000 0.977 326 T N 1.121 115.567 114.554 -0.180 0.000 2.928 326 T HA 0.299 4.649 4.350 -0.001 0.000 0.305 326 T C 0.461 175.100 174.700 -0.101 0.000 1.035 326 T CA 0.058 62.086 62.100 -0.121 0.000 1.145 326 T CB -0.480 68.347 68.868 -0.069 0.000 0.963 326 T HN 0.537 nan 8.240 nan 0.000 0.545 327 T N 0.283 114.782 114.554 -0.092 0.000 2.918 327 T HA 0.608 4.957 4.350 -0.001 0.000 0.286 327 T C -0.024 174.644 174.700 -0.053 0.000 1.026 327 T CA -1.094 60.963 62.100 -0.072 0.000 1.031 327 T CB 1.805 70.627 68.868 -0.077 0.000 1.046 327 T HN 0.436 nan 8.240 nan 0.000 0.479 328 E N 0.000 120.175 120.200 -0.042 0.000 2.725 328 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 328 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 328 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 328 E HN 0.000 nan 8.360 nan 0.000 0.440