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 2fhn_1_Y DATA FIRST_RESID 204 DATA SEQUENCE cSLTGKWTNN LGSIMTIRAV NSRGEFTGTY LTAVADNPGN ITLSPLLGIQ DATA SEQUENCE HKRASQPTFG FTVHWNFSES TTVFTGQcFI DRNGKEVLKT MWLLRSSVND DATA SEQUENCE ISYDWIATRV GYNNFTRL 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 204 c HA 0.000 nan 4.570 nan 0.000 0.325 204 c C 0.000 174.104 174.090 0.023 0.000 1.270 204 c CA 0.000 56.373 56.329 0.074 0.000 1.963 204 c CB 0.000 42.544 42.510 0.057 0.000 2.134 205 S N 0.645 116.356 115.700 0.019 0.000 2.505 205 S HA 0.409 4.879 4.470 -0.001 0.000 0.276 205 S C 0.919 175.499 174.600 -0.033 0.000 1.274 205 S CA -0.210 57.973 58.200 -0.029 0.000 1.053 205 S CB 0.393 63.579 63.200 -0.024 0.000 0.919 205 S HN 0.362 nan 8.310 nan 0.000 0.490 206 L N 4.812 125.905 121.223 -0.218 0.000 2.362 206 L HA 0.049 4.389 4.340 -0.001 0.000 0.219 206 L C 1.533 178.354 176.870 -0.083 0.000 1.134 206 L CA 1.064 55.704 54.840 -0.333 0.000 0.807 206 L CB -1.226 40.230 42.059 -1.005 0.000 0.927 206 L HN 0.645 nan 8.230 nan 0.000 0.447 207 T N 0.394 114.880 114.554 -0.114 0.000 2.905 207 T HA 0.410 4.760 4.350 -0.001 0.000 0.299 207 T C 0.691 175.366 174.700 -0.042 0.000 1.024 207 T CA 0.848 62.906 62.100 -0.071 0.000 1.151 207 T CB 0.187 69.015 68.868 -0.067 0.000 0.987 207 T HN 0.623 nan 8.240 nan 0.000 0.535 208 G N 2.846 111.603 108.800 -0.072 0.000 2.280 208 G HA2 0.083 4.042 3.960 -0.001 0.000 0.277 208 G HA3 0.083 4.042 3.960 -0.001 0.000 0.277 208 G C -1.735 173.027 174.900 -0.231 0.000 1.288 208 G CA -1.046 43.934 45.100 -0.201 0.000 1.075 208 G HN 0.677 nan 8.290 nan 0.000 0.480 209 K N -0.598 119.544 120.400 -0.431 0.000 2.292 209 K HA 0.646 4.965 4.320 -0.001 0.000 0.257 209 K C -1.483 174.838 176.600 -0.465 0.000 0.940 209 K CA -0.409 55.707 56.287 -0.286 0.000 0.811 209 K CB 2.121 34.507 32.500 -0.190 0.000 1.120 209 K HN 0.490 nan 8.250 nan 0.000 0.428 210 W N 0.237 121.498 121.300 -0.064 0.000 3.033 210 W HA 0.455 5.114 4.660 -0.001 0.000 0.336 210 W C -0.144 176.423 176.519 0.080 0.000 1.173 210 W CA -0.665 56.694 57.345 0.023 0.000 1.185 210 W CB 2.208 31.678 29.460 0.018 0.000 1.425 210 W HN 0.347 nan 8.180 nan 0.000 0.536 211 T N 1.678 116.465 114.554 0.387 0.000 2.906 211 T HA 0.536 4.885 4.350 -0.001 0.000 0.295 211 T C -0.680 174.114 174.700 0.156 0.000 1.075 211 T CA -0.561 61.668 62.100 0.216 0.000 1.005 211 T CB 0.842 69.768 68.868 0.096 0.000 1.136 211 T HN 0.519 nan 8.240 nan 0.000 0.498 212 N N 1.439 120.082 118.700 -0.095 0.000 2.815 212 N HA 0.340 5.080 4.740 -0.001 0.000 0.315 212 N C 0.949 176.388 175.510 -0.118 0.000 1.320 212 N CA -0.790 52.067 53.050 -0.321 0.000 0.846 212 N CB 0.228 38.122 38.487 -0.987 0.000 1.344 212 N HN 0.588 nan 8.380 nan 0.000 0.593 213 N N -0.258 118.388 118.700 -0.091 0.000 2.520 213 N HA -0.098 4.641 4.740 -0.001 0.000 0.185 213 N C 0.776 176.279 175.510 -0.011 0.000 1.068 213 N CA 0.790 53.839 53.050 -0.003 0.000 0.911 213 N CB -0.163 38.360 38.487 0.060 0.000 0.961 213 N HN 0.564 nan 8.380 nan 0.000 0.446 214 L N -0.781 120.421 121.223 -0.035 0.000 2.567 214 L HA 0.269 4.609 4.340 -0.001 0.000 0.225 214 L C 1.371 178.239 176.870 -0.003 0.000 1.119 214 L CA 0.424 55.256 54.840 -0.012 0.000 0.871 214 L CB -0.105 41.953 42.059 -0.002 0.000 1.036 214 L HN 0.341 nan 8.230 nan 0.000 0.459 215 G N -0.528 108.266 108.800 -0.010 0.000 2.175 215 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 215 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 215 G C 0.326 175.226 174.900 0.000 0.000 0.982 215 G CA 0.207 45.307 45.100 -0.001 0.000 0.641 215 G HN 0.294 nan 8.290 nan 0.000 0.527 216 S N 0.362 116.063 115.700 0.002 0.000 2.579 216 S HA 0.641 5.110 4.470 -0.001 0.000 0.275 216 S C 0.585 175.149 174.600 -0.059 0.000 1.345 216 S CA 0.497 58.695 58.200 -0.002 0.000 1.031 216 S CB 0.984 64.239 63.200 0.092 0.000 0.892 216 S HN 1.133 nan 8.310 nan 0.000 0.529 217 I N -0.290 120.204 120.570 -0.126 0.000 2.785 217 I HA 0.788 4.958 4.170 -0.001 0.000 0.302 217 I C -0.742 175.210 176.117 -0.276 0.000 1.069 217 I CA -1.206 60.032 61.300 -0.103 0.000 1.045 217 I CB 1.980 39.957 38.000 -0.038 0.000 1.236 217 I HN 0.726 nan 8.210 nan 0.000 0.429 218 M N 2.608 122.118 119.600 -0.150 0.000 2.484 218 M HA 0.676 5.155 4.480 -0.001 0.000 0.289 218 M C -1.580 174.705 176.300 -0.025 0.000 1.206 218 M CA -0.323 54.869 55.300 -0.181 0.000 0.892 218 M CB 2.447 34.860 32.600 -0.311 0.000 1.712 218 M HN 0.556 nan 8.290 nan 0.000 0.462 219 T N 3.213 117.743 114.554 -0.039 0.000 2.829 219 T HA 0.741 5.090 4.350 -0.001 0.000 0.280 219 T C -0.659 174.015 174.700 -0.043 0.000 0.999 219 T CA -0.517 61.571 62.100 -0.021 0.000 0.983 219 T CB 1.387 70.238 68.868 -0.030 0.000 0.968 219 T HN 0.598 nan 8.240 nan 0.000 0.446 220 I N 2.643 123.189 120.570 -0.041 0.000 2.465 220 I HA 0.454 4.624 4.170 -0.001 0.000 0.291 220 I C 0.600 176.687 176.117 -0.050 0.000 1.014 220 I CA -1.003 60.249 61.300 -0.080 0.000 1.093 220 I CB 2.062 39.926 38.000 -0.227 0.000 1.267 220 I HN 0.399 nan 8.210 nan 0.000 0.431 221 R N 2.952 123.443 120.500 -0.014 0.000 2.584 221 R HA 0.605 4.945 4.340 -0.001 0.000 0.253 221 R C 0.154 176.453 176.300 -0.002 0.000 1.251 221 R CA -0.722 55.374 56.100 -0.006 0.000 1.129 221 R CB 0.363 30.669 30.300 0.010 0.000 1.239 221 R HN 0.692 nan 8.270 nan 0.000 0.595 222 A N 0.869 123.690 122.820 0.003 0.000 2.511 222 A HA 0.163 4.483 4.320 -0.001 0.000 0.242 222 A C 0.028 177.634 177.584 0.037 0.000 1.069 222 A CA -0.240 51.800 52.037 0.005 0.000 0.763 222 A CB 0.153 19.154 19.000 0.002 0.000 1.001 222 A HN 0.338 nan 8.150 nan 0.000 0.498 223 V N 4.707 124.640 119.914 0.032 0.000 2.461 223 V HA 0.147 4.266 4.120 -0.001 0.000 0.275 223 V C 0.649 176.777 176.094 0.056 0.000 1.047 223 V CA -0.486 61.861 62.300 0.078 0.000 0.955 223 V CB 0.479 32.332 31.823 0.050 0.000 0.988 223 V HN 1.099 nan 8.190 nan 0.000 0.471 224 N N 3.685 122.421 118.700 0.060 0.000 2.366 224 N HA 0.077 4.816 4.740 -0.001 0.000 0.277 224 N C 1.336 176.864 175.510 0.030 0.000 1.275 224 N CA 0.020 53.090 53.050 0.033 0.000 0.964 224 N CB 0.293 38.792 38.487 0.020 0.000 1.167 224 N HN 0.516 nan 8.380 nan 0.000 0.568 225 S N -1.031 114.680 115.700 0.019 0.000 2.474 225 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 225 S C 1.275 175.885 174.600 0.016 0.000 0.997 225 S CA 0.422 58.633 58.200 0.017 0.000 0.949 225 S CB -0.367 62.840 63.200 0.012 0.000 0.766 225 S HN 0.605 nan 8.310 nan 0.000 0.517 226 R N 0.636 121.143 120.500 0.011 0.000 2.310 226 R HA 0.289 4.629 4.340 -0.001 0.000 0.202 226 R C 1.527 177.829 176.300 0.003 0.000 0.933 226 R CA 0.403 56.504 56.100 0.001 0.000 1.054 226 R CB -0.167 30.125 30.300 -0.012 0.000 0.985 226 R HN 0.576 nan 8.270 nan 0.000 0.489 227 G N 1.358 110.179 108.800 0.035 0.000 2.159 227 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.256 227 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.256 227 G C -0.263 174.713 174.900 0.127 0.000 0.977 227 G CA -0.077 45.070 45.100 0.078 0.000 0.652 227 G HN 0.399 nan 8.290 nan 0.000 0.531 228 E N -0.305 119.927 120.200 0.053 0.000 2.331 228 E HA 0.610 4.959 4.350 -0.001 0.000 0.272 228 E C 0.034 176.675 176.600 0.068 0.000 1.036 228 E CA -0.268 56.112 56.400 -0.033 0.000 0.864 228 E CB 0.616 30.272 29.700 -0.072 0.000 1.035 228 E HN 0.620 nan 8.360 nan 0.000 0.408 229 F N -1.373 118.552 119.950 -0.041 0.000 2.613 229 F HA 0.593 5.119 4.527 -0.001 0.000 0.310 229 F C -0.446 175.310 175.800 -0.074 0.000 1.085 229 F CA -1.097 56.864 58.000 -0.065 0.000 0.945 229 F CB 1.166 40.109 39.000 -0.096 0.000 1.298 229 F HN 0.315 nan 8.300 nan 0.000 0.455 230 T N -0.887 113.732 114.554 0.109 0.000 2.949 230 T HA 0.992 5.342 4.350 -0.001 0.000 0.287 230 T C -0.278 174.467 174.700 0.075 0.000 1.034 230 T CA -0.326 61.794 62.100 0.034 0.000 1.018 230 T CB 1.575 70.438 68.868 -0.008 0.000 1.135 230 T HN 1.724 nan 8.240 nan 0.000 0.532 231 G N -0.245 108.565 108.800 0.016 0.000 2.427 231 G HA2 0.561 4.520 3.960 -0.001 0.000 0.306 231 G HA3 0.561 4.520 3.960 -0.001 0.000 0.306 231 G C -1.473 173.425 174.900 -0.003 0.000 1.280 231 G CA -0.734 44.362 45.100 -0.006 0.000 0.837 231 G HN 0.892 nan 8.290 nan 0.000 0.482 232 T N -0.130 114.427 114.554 0.006 0.000 2.916 232 T HA 0.561 4.911 4.350 -0.001 0.000 0.298 232 T C -1.870 172.884 174.700 0.091 0.000 1.031 232 T CA -0.222 61.910 62.100 0.054 0.000 0.993 232 T CB 1.830 70.725 68.868 0.044 0.000 1.045 232 T HN 0.502 nan 8.240 nan 0.000 0.454 233 Y N 2.639 122.962 120.300 0.039 0.000 2.341 233 Y HA 0.674 5.224 4.550 -0.001 0.000 0.338 233 Y C -1.178 174.852 175.900 0.216 0.000 0.965 233 Y CA -1.373 56.791 58.100 0.107 0.000 1.108 233 Y CB 1.241 39.751 38.460 0.082 0.000 1.180 233 Y HN 0.513 nan 8.280 nan 0.000 0.458 234 L N 6.339 127.652 121.223 0.150 0.000 2.301 234 L HA 0.399 4.739 4.340 -0.001 0.000 0.278 234 L C -0.168 176.851 176.870 0.248 0.000 1.022 234 L CA -0.117 54.853 54.840 0.216 0.000 0.854 234 L CB 0.998 43.102 42.059 0.074 0.000 1.226 234 L HN 0.678 nan 8.230 nan 0.000 0.429 235 T N 2.966 117.823 114.554 0.505 0.000 2.907 235 T HA 0.432 4.782 4.350 -0.001 0.000 0.298 235 T C 1.253 176.035 174.700 0.136 0.000 1.017 235 T CA 0.291 62.628 62.100 0.396 0.000 1.118 235 T CB 1.199 70.270 68.868 0.338 0.000 0.948 235 T HN 0.773 nan 8.240 nan 0.000 0.531 236 A N 4.193 127.066 122.820 0.088 0.000 2.123 236 A HA 0.388 4.708 4.320 -0.001 0.000 0.214 236 A C 0.813 178.390 177.584 -0.012 0.000 1.152 236 A CA 0.795 52.845 52.037 0.021 0.000 0.728 236 A CB -0.202 18.808 19.000 0.016 0.000 0.814 236 A HN 1.025 nan 8.150 nan 0.000 0.464 237 V N -5.060 114.842 119.914 -0.019 0.000 2.962 237 V HA 0.954 5.074 4.120 -0.001 0.000 0.313 237 V C -0.513 175.519 176.094 -0.102 0.000 1.099 237 V CA -0.506 61.761 62.300 -0.055 0.000 0.971 237 V CB 1.112 32.909 31.823 -0.044 0.000 1.028 237 V HN 1.032 nan 8.190 nan 0.000 0.430 238 A N 1.810 124.570 122.820 -0.101 0.000 2.586 238 A HA 0.686 5.005 4.320 -0.001 0.000 0.290 238 A C 0.211 177.749 177.584 -0.077 0.000 1.086 238 A CA 0.271 52.243 52.037 -0.109 0.000 0.665 238 A CB 1.325 20.307 19.000 -0.031 0.000 1.279 238 A HN 0.892 nan 8.150 nan 0.000 0.423 239 D N 0.410 120.765 120.400 -0.075 0.000 2.123 239 D HA -0.094 4.545 4.640 -0.001 0.000 0.196 239 D C 0.020 176.301 176.300 -0.031 0.000 0.992 239 D CA 1.736 55.704 54.000 -0.053 0.000 0.833 239 D CB 0.148 40.912 40.800 -0.060 0.000 0.954 239 D HN 0.418 nan 8.370 nan 0.000 0.455 240 N N 0.009 118.702 118.700 -0.012 0.000 2.746 240 N HA 0.149 4.888 4.740 -0.001 0.000 0.250 240 N C -2.135 173.343 175.510 -0.054 0.000 1.146 240 N CA -0.994 52.046 53.050 -0.017 0.000 0.828 240 N CB 2.073 40.565 38.487 0.009 0.000 1.158 240 N HN 0.164 nan 8.380 nan 0.000 0.519 241 P HA -0.073 nan 4.420 nan 0.000 0.220 241 P C 1.429 178.641 177.300 -0.147 0.000 1.148 241 P CA 0.798 63.823 63.100 -0.125 0.000 0.803 241 P CB 0.316 31.965 31.700 -0.086 0.000 0.782 242 G N 0.437 109.176 108.800 -0.101 0.000 2.479 242 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.220 242 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.220 242 G C 1.393 176.221 174.900 -0.121 0.000 1.115 242 G CA 0.461 45.506 45.100 -0.091 0.000 0.757 242 G HN 0.255 nan 8.290 nan 0.000 0.560 243 N N 0.061 118.668 118.700 -0.156 0.000 2.336 243 N HA 0.129 4.869 4.740 -0.001 0.000 0.189 243 N C 0.637 175.846 175.510 -0.501 0.000 1.113 243 N CA -0.175 52.774 53.050 -0.169 0.000 0.858 243 N CB 0.330 38.823 38.487 0.010 0.000 0.970 243 N HN 0.289 nan 8.380 nan 0.000 0.471 244 I N 1.668 121.803 120.570 -0.724 0.000 2.668 244 I HA -0.071 4.099 4.170 -0.001 0.000 0.285 244 I C 0.764 176.532 176.117 -0.581 0.000 1.168 244 I CA 0.451 61.036 61.300 -1.191 0.000 1.424 244 I CB 0.280 37.889 38.000 -0.652 0.000 1.377 244 I HN 0.064 nan 8.210 nan 0.000 0.560 245 T N 4.012 118.316 114.554 -0.415 0.000 2.901 245 T HA 0.590 4.939 4.350 -0.001 0.000 0.293 245 T C -0.297 174.549 174.700 0.244 0.000 1.084 245 T CA -1.088 61.034 62.100 0.037 0.000 1.008 245 T CB 1.200 70.162 68.868 0.156 0.000 1.170 245 T HN 0.281 nan 8.240 nan 0.000 0.509 246 L N 1.898 123.241 121.223 0.200 0.000 2.490 246 L HA 0.410 4.749 4.340 -0.001 0.000 0.274 246 L C 0.337 177.381 176.870 0.291 0.000 1.201 246 L CA 0.044 55.024 54.840 0.233 0.000 0.869 246 L CB 0.580 42.723 42.059 0.141 0.000 1.123 246 L HN 0.734 nan 8.230 nan 0.000 0.484 247 S N 3.362 119.249 115.700 0.311 0.000 2.538 247 S HA 0.499 4.969 4.470 -0.001 0.000 0.288 247 S C -2.503 172.163 174.600 0.111 0.000 1.108 247 S CA -1.069 57.276 58.200 0.242 0.000 0.971 247 S CB 2.206 65.576 63.200 0.285 0.000 1.041 247 S HN 0.397 nan 8.310 nan 0.000 0.483 248 P HA 0.415 nan 4.420 nan 0.000 0.275 248 P C -1.205 176.073 177.300 -0.036 0.000 1.228 248 P CA -0.611 62.491 63.100 0.004 0.000 0.786 248 P CB 0.507 32.185 31.700 -0.035 0.000 0.927 249 L N 1.155 122.362 121.223 -0.027 0.000 2.354 249 L HA 0.897 5.237 4.340 -0.001 0.000 0.264 249 L C -1.237 175.602 176.870 -0.050 0.000 1.008 249 L CA -1.091 53.736 54.840 -0.022 0.000 0.819 249 L CB 1.750 43.792 42.059 -0.028 0.000 1.339 249 L HN 0.188 nan 8.230 nan 0.000 0.420 250 L N 1.246 122.435 121.223 -0.057 0.000 2.505 250 L HA 0.999 5.339 4.340 -0.001 0.000 0.266 250 L C -0.342 176.367 176.870 -0.269 0.000 0.954 250 L CA 0.476 55.209 54.840 -0.179 0.000 0.852 250 L CB 1.747 43.729 42.059 -0.129 0.000 1.282 250 L HN 1.077 nan 8.230 nan 0.000 0.403 251 G N 4.073 112.433 108.800 -0.734 0.000 2.663 251 G HA2 0.713 4.673 3.960 -0.001 0.000 0.299 251 G HA3 0.713 4.673 3.960 -0.001 0.000 0.299 251 G C -1.823 172.499 174.900 -0.963 0.000 1.372 251 G CA -0.597 44.038 45.100 -0.775 0.000 0.781 251 G HN 0.569 nan 8.290 nan 0.000 0.491 252 I N 0.305 120.642 120.570 -0.389 0.000 2.619 252 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 252 I C -0.445 175.836 176.117 0.273 0.000 1.100 252 I CA -0.839 60.416 61.300 -0.076 0.000 1.043 252 I CB 2.406 40.357 38.000 -0.082 0.000 1.239 252 I HN 0.749 nan 8.210 nan 0.000 0.420 253 Q N 3.271 123.288 119.800 0.362 0.000 2.297 253 Q HA 0.566 4.905 4.340 -0.001 0.000 0.268 253 Q C -1.170 174.896 176.000 0.111 0.000 1.045 253 Q CA -0.933 55.067 55.803 0.327 0.000 0.861 253 Q CB 1.762 30.679 28.738 0.297 0.000 1.344 253 Q HN 0.528 nan 8.270 nan 0.000 0.452 254 H N 0.354 119.513 119.070 0.149 0.000 2.690 254 H HA 0.155 4.711 4.556 -0.001 0.000 0.365 254 H C 0.338 175.710 175.328 0.074 0.000 1.142 254 H CA -0.024 56.078 56.048 0.090 0.000 1.417 254 H CB 1.101 30.902 29.762 0.065 0.000 1.446 254 H HN 0.573 nan 8.280 nan 0.000 0.599 255 K N 2.197 122.698 120.400 0.169 0.000 2.262 255 K HA 0.023 4.343 4.320 -0.001 0.000 0.200 255 K C 2.470 179.122 176.600 0.086 0.000 1.058 255 K CA 0.697 57.044 56.287 0.101 0.000 0.974 255 K CB 0.254 32.795 32.500 0.069 0.000 0.910 255 K HN 0.572 nan 8.250 nan 0.000 0.484 256 R N 1.510 122.065 120.500 0.093 0.000 2.075 256 R HA 0.222 4.562 4.340 -0.001 0.000 0.226 256 R C 1.266 177.597 176.300 0.053 0.000 1.114 256 R CA 1.132 57.270 56.100 0.063 0.000 0.972 256 R CB -1.061 29.274 30.300 0.058 0.000 0.869 256 R HN 0.253 nan 8.270 nan 0.000 0.437 257 A N 1.510 124.364 122.820 0.056 0.000 2.511 257 A HA 0.328 4.648 4.320 -0.001 0.000 0.242 257 A C 1.734 179.339 177.584 0.035 0.000 1.069 257 A CA 0.339 52.395 52.037 0.031 0.000 0.763 257 A CB 0.208 19.211 19.000 0.004 0.000 1.001 257 A HN 0.906 nan 8.150 nan 0.000 0.498 258 S N 1.606 117.325 115.700 0.031 0.000 2.402 258 S HA -0.113 4.357 4.470 -0.001 0.000 0.229 258 S C 0.699 175.319 174.600 0.033 0.000 1.021 258 S CA 1.379 59.601 58.200 0.037 0.000 0.974 258 S CB -0.157 63.068 63.200 0.043 0.000 0.800 258 S HN 0.745 nan 8.310 nan 0.000 0.484 259 Q N 2.337 122.143 119.800 0.010 0.000 2.849 259 Q HA 0.397 4.736 4.340 -0.001 0.000 0.289 259 Q C -2.801 173.146 176.000 -0.088 0.000 1.012 259 Q CA -2.109 53.666 55.803 -0.048 0.000 0.899 259 Q CB 1.706 30.416 28.738 -0.047 0.000 1.235 259 Q HN 0.443 nan 8.270 nan 0.000 0.457 260 P HA 0.066 nan 4.420 nan 0.000 0.275 260 P C -0.176 177.172 177.300 0.080 0.000 1.228 260 P CA -0.082 63.051 63.100 0.055 0.000 0.786 260 P CB 1.280 33.067 31.700 0.145 0.000 0.927 261 T N 2.561 117.152 114.554 0.062 0.000 2.849 261 T HA 0.591 4.940 4.350 -0.001 0.000 0.284 261 T C 0.041 174.919 174.700 0.297 0.000 1.004 261 T CA 0.273 62.395 62.100 0.037 0.000 1.021 261 T CB -0.049 68.789 68.868 -0.051 0.000 1.013 261 T HN 0.484 nan 8.240 nan 0.000 0.527 262 F N -2.127 117.910 119.950 0.145 0.000 2.773 262 F HA 0.772 5.298 4.527 -0.000 0.000 0.314 262 F C -0.474 175.429 175.800 0.172 0.000 1.160 262 F CA -1.342 56.773 58.000 0.192 0.000 0.920 262 F CB 1.008 40.136 39.000 0.214 0.000 1.323 262 F HN 0.808 nan 8.300 nan 0.000 0.457 263 G N 0.340 109.404 108.800 0.439 0.000 2.696 263 G HA2 0.751 4.711 3.960 -0.001 0.000 0.295 263 G HA3 0.751 4.711 3.960 -0.001 0.000 0.295 263 G C -2.201 172.964 174.900 0.442 0.000 1.398 263 G CA -0.862 44.411 45.100 0.287 0.000 0.920 263 G HN 1.319 nan 8.290 nan 0.000 0.492 264 F N -1.414 118.695 119.950 0.264 0.000 2.668 264 F HA 0.819 5.346 4.527 -0.000 0.000 0.309 264 F C -0.632 175.242 175.800 0.123 0.000 1.117 264 F CA -1.202 56.870 58.000 0.120 0.000 0.951 264 F CB 1.526 40.627 39.000 0.167 0.000 1.323 264 F HN 0.445 nan 8.300 nan 0.000 0.451 265 T N 2.116 116.808 114.554 0.231 0.000 2.797 265 T HA 0.622 4.972 4.350 -0.001 0.000 0.279 265 T C -0.928 173.827 174.700 0.091 0.000 0.991 265 T CA -0.622 61.536 62.100 0.096 0.000 0.979 265 T CB 1.698 70.575 68.868 0.015 0.000 0.943 265 T HN 0.567 nan 8.240 nan 0.000 0.444 266 V N 3.571 123.432 119.914 -0.088 0.000 2.357 266 V HA 0.261 4.381 4.120 -0.001 0.000 0.284 266 V C -0.106 175.629 176.094 -0.599 0.000 1.018 266 V CA -0.897 61.152 62.300 -0.419 0.000 0.841 266 V CB 0.716 32.002 31.823 -0.896 0.000 0.991 266 V HN 0.949 nan 8.190 nan 0.000 0.437 267 H N 4.714 123.505 119.070 -0.465 0.000 2.911 267 H HA 0.278 4.833 4.556 -0.001 0.000 0.273 267 H C -0.579 174.529 175.328 -0.368 0.000 1.157 267 H CA -0.563 55.275 56.048 -0.351 0.000 1.402 267 H CB 0.240 29.902 29.762 -0.167 0.000 1.463 267 H HN 0.671 nan 8.280 nan 0.000 0.475 268 W N 4.787 125.914 121.300 -0.288 0.000 2.322 268 W HA 0.028 4.687 4.660 -0.001 0.000 0.328 268 W C 0.748 177.046 176.519 -0.370 0.000 1.395 268 W CA -0.636 56.480 57.345 -0.382 0.000 1.267 268 W CB 0.399 29.428 29.460 -0.717 0.000 1.259 268 W HN 0.671 nan 8.180 nan 0.000 0.560 269 N N 2.034 120.843 118.700 0.181 0.000 2.336 269 N HA 0.029 4.768 4.740 -0.001 0.000 0.189 269 N C 0.453 176.108 175.510 0.242 0.000 1.113 269 N CA 0.329 53.524 53.050 0.241 0.000 0.858 269 N CB -0.104 38.575 38.487 0.319 0.000 0.970 269 N HN 0.463 nan 8.380 nan 0.000 0.471 270 F N -2.708 117.325 119.950 0.138 0.000 2.781 270 F HA 0.554 5.080 4.527 -0.001 0.000 0.322 270 F C 0.288 176.107 175.800 0.031 0.000 1.108 270 F CA -0.822 57.221 58.000 0.073 0.000 1.179 270 F CB -0.032 39.004 39.000 0.061 0.000 1.072 270 F HN -0.218 nan 8.300 nan 0.000 0.545 271 S N -0.049 115.445 115.700 -0.344 0.000 2.579 271 S HA 0.361 4.830 4.470 -0.001 0.000 0.272 271 S C 0.260 174.736 174.600 -0.206 0.000 1.141 271 S CA -0.480 57.547 58.200 -0.289 0.000 0.843 271 S CB 1.415 64.306 63.200 -0.514 0.000 1.122 271 S HN 0.137 nan 8.310 nan 0.000 0.468 272 E N 1.269 121.384 120.200 -0.143 0.000 2.502 272 E HA 0.092 4.441 4.350 -0.001 0.000 0.194 272 E C 0.822 177.356 176.600 -0.110 0.000 1.062 272 E CA 0.202 56.529 56.400 -0.121 0.000 0.867 272 E CB 0.015 29.666 29.700 -0.083 0.000 0.888 272 E HN 0.613 nan 8.360 nan 0.000 0.510 273 S N -0.140 115.502 115.700 -0.096 0.000 2.645 273 S HA 0.469 4.939 4.470 -0.001 0.000 0.266 273 S C 0.341 175.005 174.600 0.108 0.000 1.258 273 S CA -0.493 57.699 58.200 -0.012 0.000 0.990 273 S CB 1.831 65.003 63.200 -0.047 0.000 0.967 273 S HN -0.126 nan 8.310 nan 0.000 0.556 274 T N 1.091 115.716 114.554 0.117 0.000 2.933 274 T HA 0.604 4.954 4.350 -0.001 0.000 0.305 274 T C -0.974 173.788 174.700 0.103 0.000 1.092 274 T CA -0.558 61.562 62.100 0.033 0.000 1.008 274 T CB 1.879 70.722 68.868 -0.042 0.000 1.102 274 T HN 0.723 nan 8.240 nan 0.000 0.469 275 T N 2.113 116.685 114.554 0.030 0.000 2.856 275 T HA 0.697 5.047 4.350 -0.001 0.000 0.283 275 T C -0.188 174.463 174.700 -0.082 0.000 1.008 275 T CA -0.721 61.385 62.100 0.009 0.000 0.997 275 T CB 1.361 70.275 68.868 0.077 0.000 0.992 275 T HN 0.623 nan 8.240 nan 0.000 0.454 276 V N 0.354 120.199 119.914 -0.116 0.000 2.628 276 V HA 0.864 4.983 4.120 -0.001 0.000 0.306 276 V C -1.324 174.626 176.094 -0.241 0.000 1.045 276 V CA -1.025 61.212 62.300 -0.105 0.000 0.905 276 V CB 1.136 32.925 31.823 -0.056 0.000 0.997 276 V HN 0.720 nan 8.190 nan 0.000 0.436 277 F N 1.990 121.733 119.950 -0.345 0.000 2.520 277 F HA 0.843 5.369 4.527 -0.001 0.000 0.322 277 F C 0.581 176.196 175.800 -0.307 0.000 1.103 277 F CA -0.183 57.617 58.000 -0.334 0.000 0.926 277 F CB 2.519 41.058 39.000 -0.768 0.000 1.154 277 F HN 0.887 nan 8.300 nan 0.000 0.453 278 T N -0.539 114.001 114.554 -0.023 0.000 2.903 278 T HA 0.970 5.320 4.350 -0.001 0.000 0.299 278 T C -0.421 174.088 174.700 -0.318 0.000 1.093 278 T CA -0.680 61.299 62.100 -0.201 0.000 1.002 278 T CB 2.017 70.796 68.868 -0.148 0.000 1.127 278 T HN 1.077 nan 8.240 nan 0.000 0.488 279 G N 0.108 108.434 108.800 -0.789 0.000 2.341 279 G HA2 0.519 4.479 3.960 -0.001 0.000 0.299 279 G HA3 0.519 4.479 3.960 -0.001 0.000 0.299 279 G C -2.191 172.218 174.900 -0.818 0.000 1.274 279 G CA -0.772 43.955 45.100 -0.621 0.000 0.853 279 G HN 0.903 nan 8.290 nan 0.000 0.493 280 Q N -1.246 118.350 119.800 -0.340 0.000 2.372 280 Q HA 0.537 4.877 4.340 -0.001 0.000 0.273 280 Q C -1.189 174.728 176.000 -0.139 0.000 1.078 280 Q CA -0.752 54.875 55.803 -0.294 0.000 0.806 280 Q CB 2.508 30.921 28.738 -0.543 0.000 1.332 280 Q HN 0.846 nan 8.270 nan 0.000 0.435 281 c N 4.897 123.460 118.600 -0.062 0.000 2.325 281 c HA 0.660 5.229 4.570 -0.001 0.000 0.347 281 c C -1.051 172.902 174.090 -0.229 0.000 1.263 281 c CA -0.351 55.951 56.329 -0.044 0.000 1.806 281 c CB -1.145 41.374 42.510 0.014 0.000 2.405 281 c HN 0.694 nan 8.230 nan 0.000 0.537 282 F N 5.357 125.396 119.950 0.148 0.000 2.507 282 F HA 0.704 5.230 4.527 -0.001 0.000 0.327 282 F C 0.359 176.229 175.800 0.117 0.000 1.068 282 F CA -0.845 57.224 58.000 0.116 0.000 0.965 282 F CB 1.220 40.281 39.000 0.103 0.000 1.192 282 F HN 0.338 nan 8.300 nan 0.000 0.476 283 I N 2.177 122.926 120.570 0.298 0.000 2.436 283 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 283 I C -0.702 175.510 176.117 0.157 0.000 1.010 283 I CA -0.837 60.579 61.300 0.192 0.000 1.098 283 I CB 1.488 39.569 38.000 0.136 0.000 1.266 283 I HN 0.559 nan 8.210 nan 0.000 0.434 284 D N 4.946 125.420 120.400 0.122 0.000 2.478 284 D HA 0.337 4.977 4.640 -0.001 0.000 0.269 284 D C 1.459 177.797 176.300 0.063 0.000 1.232 284 D CA -0.430 53.619 54.000 0.082 0.000 1.059 284 D CB 0.556 41.395 40.800 0.066 0.000 1.104 284 D HN 0.407 nan 8.370 nan 0.000 0.566 285 R N -0.036 120.491 120.500 0.045 0.000 2.127 285 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 285 R C 1.775 178.095 176.300 0.034 0.000 1.134 285 R CA 2.173 58.295 56.100 0.036 0.000 0.975 285 R CB -1.849 28.466 30.300 0.026 0.000 0.865 285 R HN 0.763 nan 8.270 nan 0.000 0.447 286 N N -1.310 117.411 118.700 0.035 0.000 2.336 286 N HA 0.270 5.010 4.740 -0.001 0.000 0.189 286 N C 0.980 176.510 175.510 0.033 0.000 1.113 286 N CA 0.503 53.571 53.050 0.030 0.000 0.858 286 N CB 0.940 39.443 38.487 0.027 0.000 0.970 286 N HN 0.608 nan 8.380 nan 0.000 0.471 287 G N 1.194 110.021 108.800 0.045 0.000 2.141 287 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.242 287 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.242 287 G C 0.016 174.949 174.900 0.056 0.000 0.982 287 G CA -0.272 44.856 45.100 0.047 0.000 0.662 287 G HN 0.352 nan 8.290 nan 0.000 0.527 288 K N 1.045 121.485 120.400 0.066 0.000 2.339 288 K HA 0.419 4.738 4.320 -0.001 0.000 0.286 288 K C 0.197 176.876 176.600 0.132 0.000 1.050 288 K CA -0.247 56.089 56.287 0.081 0.000 0.956 288 K CB 0.315 32.860 32.500 0.076 0.000 0.990 288 K HN 0.416 nan 8.250 nan 0.000 0.475 289 E N 2.049 122.344 120.200 0.159 0.000 2.266 289 E HA 0.259 4.609 4.350 -0.001 0.000 0.277 289 E C -1.267 175.539 176.600 0.343 0.000 1.018 289 E CA -0.679 55.876 56.400 0.258 0.000 0.840 289 E CB 2.158 32.043 29.700 0.308 0.000 1.082 289 E HN 0.236 nan 8.360 nan 0.000 0.395 290 V N 4.768 124.899 119.914 0.361 0.000 2.686 290 V HA 0.353 4.473 4.120 -0.001 0.000 0.306 290 V C -1.455 174.851 176.094 0.353 0.000 1.065 290 V CA -0.720 61.809 62.300 0.381 0.000 0.894 290 V CB 1.260 33.277 31.823 0.324 0.000 1.004 290 V HN 0.551 nan 8.190 nan 0.000 0.424 291 L N 7.301 128.701 121.223 0.296 0.000 2.260 291 L HA 0.571 4.911 4.340 -0.001 0.000 0.289 291 L C -0.016 177.116 176.870 0.437 0.000 1.057 291 L CA -0.580 54.421 54.840 0.267 0.000 0.811 291 L CB 0.948 42.998 42.059 -0.014 0.000 1.184 291 L HN 0.443 nan 8.230 nan 0.000 0.429 292 K N 3.392 124.042 120.400 0.418 0.000 2.253 292 K HA 0.412 4.732 4.320 -0.001 0.000 0.277 292 K C 0.074 176.872 176.600 0.330 0.000 1.053 292 K CA -0.206 56.316 56.287 0.391 0.000 0.892 292 K CB 1.644 34.395 32.500 0.418 0.000 1.102 292 K HN 0.698 nan 8.250 nan 0.000 0.469 293 T N 0.127 114.925 114.554 0.406 0.000 2.906 293 T HA 0.705 5.054 4.350 -0.001 0.000 0.295 293 T C 0.015 174.918 174.700 0.339 0.000 1.075 293 T CA -0.986 61.343 62.100 0.381 0.000 1.005 293 T CB 1.469 70.727 68.868 0.650 0.000 1.136 293 T HN 0.292 nan 8.240 nan 0.000 0.498 294 M N 2.320 122.040 119.600 0.201 0.000 2.602 294 M HA 0.591 5.071 4.480 -0.001 0.000 0.312 294 M C -1.113 175.216 176.300 0.048 0.000 1.181 294 M CA -0.697 54.636 55.300 0.055 0.000 0.910 294 M CB 2.424 34.998 32.600 -0.042 0.000 1.723 294 M HN 0.887 nan 8.290 nan 0.000 0.459 295 W N 1.641 122.860 121.300 -0.135 0.000 3.031 295 W HA 0.790 5.450 4.660 -0.000 0.000 0.337 295 W C -2.647 173.723 176.519 -0.249 0.000 1.187 295 W CA -0.998 56.120 57.345 -0.378 0.000 1.166 295 W CB 0.990 29.920 29.460 -0.883 0.000 1.437 295 W HN 0.535 nan 8.180 nan 0.000 0.551 296 L N 3.434 124.740 121.223 0.137 0.000 2.356 296 L HA 0.440 4.780 4.340 -0.001 0.000 0.277 296 L C -0.839 176.156 176.870 0.209 0.000 0.996 296 L CA -1.056 53.877 54.840 0.155 0.000 0.822 296 L CB 1.882 43.958 42.059 0.028 0.000 1.256 296 L HN 0.290 nan 8.230 nan 0.000 0.413 297 L N 4.191 125.589 121.223 0.293 0.000 2.294 297 L HA 0.525 4.864 4.340 -0.001 0.000 0.283 297 L C -0.329 176.591 176.870 0.084 0.000 1.015 297 L CA -0.377 54.553 54.840 0.149 0.000 0.831 297 L CB 1.128 43.250 42.059 0.104 0.000 1.217 297 L HN 0.511 nan 8.230 nan 0.000 0.420 298 R N 3.284 123.814 120.500 0.049 0.000 2.229 298 R HA 0.589 4.929 4.340 -0.001 0.000 0.328 298 R C -0.675 175.620 176.300 -0.008 0.000 1.009 298 R CA 0.009 56.118 56.100 0.014 0.000 0.864 298 R CB 0.779 31.083 30.300 0.007 0.000 1.085 298 R HN 0.765 nan 8.270 nan 0.000 0.453 299 S N 1.873 117.551 115.700 -0.035 0.000 2.610 299 S HA 0.225 4.694 4.470 -0.001 0.000 0.273 299 S C -0.458 174.105 174.600 -0.063 0.000 1.274 299 S CA -0.566 57.596 58.200 -0.062 0.000 1.023 299 S CB 1.355 64.505 63.200 -0.084 0.000 0.962 299 S HN 0.655 nan 8.310 nan 0.000 0.523 300 S N 1.828 117.484 115.700 -0.073 0.000 2.465 300 S HA 0.472 4.941 4.470 -0.001 0.000 0.279 300 S C -0.188 174.356 174.600 -0.093 0.000 1.201 300 S CA -0.767 57.390 58.200 -0.070 0.000 1.053 300 S CB -0.511 62.647 63.200 -0.069 0.000 0.953 300 S HN 0.592 nan 8.310 nan 0.000 0.488 301 V N 3.711 123.573 119.914 -0.086 0.000 3.103 301 V HA 0.642 4.762 4.120 -0.001 0.000 0.318 301 V C 0.700 176.729 176.094 -0.108 0.000 1.114 301 V CA -0.890 61.333 62.300 -0.128 0.000 1.020 301 V CB 1.506 33.274 31.823 -0.093 0.000 1.085 301 V HN 0.725 nan 8.190 nan 0.000 0.446 302 N N 1.391 119.974 118.700 -0.195 0.000 2.300 302 N HA 0.068 4.808 4.740 -0.001 0.000 0.179 302 N C 0.051 175.564 175.510 0.007 0.000 1.016 302 N CA 1.559 54.534 53.050 -0.124 0.000 0.876 302 N CB -0.299 38.059 38.487 -0.214 0.000 0.979 302 N HN 1.071 nan 8.380 nan 0.000 0.432 303 D N -2.485 117.988 120.400 0.121 0.000 2.643 303 D HA 0.175 4.814 4.640 -0.001 0.000 0.283 303 D C 0.424 176.841 176.300 0.196 0.000 1.242 303 D CA -0.729 53.366 54.000 0.159 0.000 0.863 303 D CB 0.623 41.523 40.800 0.167 0.000 1.382 303 D HN -0.141 nan 8.370 nan 0.000 0.444 304 I N 0.401 121.046 120.570 0.124 0.000 2.567 304 I HA -0.185 3.985 4.170 -0.001 0.000 0.257 304 I C 1.692 177.873 176.117 0.107 0.000 1.184 304 I CA 1.577 62.936 61.300 0.099 0.000 1.451 304 I CB -0.018 38.020 38.000 0.063 0.000 1.089 304 I HN 0.546 nan 8.210 nan 0.000 0.441 305 S N -0.539 115.214 115.700 0.089 0.000 2.515 305 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 305 S C 1.375 175.948 174.600 -0.044 0.000 0.987 305 S CA 0.610 58.807 58.200 -0.004 0.000 0.936 305 S CB -0.553 62.582 63.200 -0.109 0.000 0.766 305 S HN 0.589 nan 8.310 nan 0.000 0.528 306 Y N 1.123 121.479 120.300 0.093 0.000 2.458 306 Y HA 0.309 4.859 4.550 -0.000 0.000 0.256 306 Y C 1.762 177.587 175.900 -0.125 0.000 1.159 306 Y CA -0.472 57.627 58.100 -0.002 0.000 1.261 306 Y CB -0.231 38.187 38.460 -0.070 0.000 1.119 306 Y HN 0.299 nan 8.280 nan 0.000 0.524 307 D N 0.714 121.188 120.400 0.123 0.000 2.182 307 D HA -0.232 4.408 4.640 -0.001 0.000 0.201 307 D C 2.044 178.358 176.300 0.022 0.000 0.986 307 D CA 1.747 55.784 54.000 0.062 0.000 0.847 307 D CB -0.199 40.656 40.800 0.092 0.000 0.942 307 D HN 0.522 nan 8.370 nan 0.000 0.467 308 W N 0.430 121.752 121.300 0.036 0.000 2.364 308 W HA -0.094 4.566 4.660 -0.000 0.000 0.281 308 W C 1.455 177.994 176.519 0.034 0.000 1.219 308 W CA 0.105 57.463 57.345 0.022 0.000 1.220 308 W CB -1.010 28.452 29.460 0.004 0.000 1.127 308 W HN 0.065 nan 8.180 nan 0.000 0.556 309 I N 1.459 121.444 120.570 -0.976 0.000 3.793 309 I HA 0.121 4.291 4.170 -0.001 0.000 0.315 309 I C 2.172 178.049 176.117 -0.401 0.000 1.275 309 I CA 0.586 61.289 61.300 -0.995 0.000 1.214 309 I CB -0.188 36.977 38.000 -1.391 0.000 1.018 309 I HN -0.034 nan 8.210 nan 0.000 0.439 310 A N -0.443 122.235 122.820 -0.237 0.000 2.275 310 A HA 0.228 4.548 4.320 -0.001 0.000 0.212 310 A C 0.656 178.201 177.584 -0.064 0.000 1.201 310 A CA 0.326 52.285 52.037 -0.131 0.000 0.843 310 A CB -0.149 18.798 19.000 -0.090 0.000 0.873 310 A HN 0.293 nan 8.150 nan 0.000 0.492 311 T N 0.952 115.481 114.554 -0.041 0.000 2.847 311 T HA 0.464 4.813 4.350 -0.001 0.000 0.291 311 T C -0.286 174.424 174.700 0.017 0.000 0.998 311 T CA -0.457 61.644 62.100 0.001 0.000 0.967 311 T CB 1.258 70.131 68.868 0.009 0.000 0.954 311 T HN 0.360 nan 8.240 nan 0.000 0.441 312 R N 1.358 121.895 120.500 0.062 0.000 2.536 312 R HA 0.812 5.152 4.340 -0.001 0.000 0.279 312 R C -0.746 175.587 176.300 0.055 0.000 1.001 312 R CA -0.813 55.342 56.100 0.091 0.000 1.027 312 R CB 1.814 32.231 30.300 0.195 0.000 1.096 312 R HN 0.387 nan 8.270 nan 0.000 0.502 313 V N 0.670 120.479 119.914 -0.176 0.000 2.914 313 V HA 0.926 5.045 4.120 -0.001 0.000 0.314 313 V C -0.451 174.982 176.094 -1.102 0.000 1.084 313 V CA -0.107 61.877 62.300 -0.527 0.000 0.963 313 V CB 1.993 33.641 31.823 -0.293 0.000 1.025 313 V HN 0.949 nan 8.190 nan 0.000 0.432 314 G N 3.131 110.866 108.800 -1.775 0.000 2.489 314 G HA2 0.530 4.490 3.960 -0.001 0.000 0.305 314 G HA3 0.530 4.490 3.960 -0.001 0.000 0.305 314 G C -1.833 172.377 174.900 -1.150 0.000 1.311 314 G CA -0.039 44.160 45.100 -1.502 0.000 0.813 314 G HN 1.469 nan 8.290 nan 0.000 0.480 315 Y N -0.959 119.051 120.300 -0.482 0.000 2.630 315 Y HA 0.856 5.406 4.550 -0.001 0.000 0.337 315 Y C -0.593 175.524 175.900 0.362 0.000 1.051 315 Y CA -1.483 56.583 58.100 -0.057 0.000 1.121 315 Y CB 1.779 40.236 38.460 -0.004 0.000 1.299 315 Y HN 0.585 nan 8.280 nan 0.000 0.498 316 N N 0.943 119.984 118.700 0.569 0.000 2.431 316 N HA 0.298 5.038 4.740 -0.001 0.000 0.275 316 N C -2.209 173.549 175.510 0.414 0.000 1.091 316 N CA -1.024 52.259 53.050 0.389 0.000 0.922 316 N CB 1.394 40.099 38.487 0.363 0.000 1.666 316 N HN 0.570 nan 8.380 nan 0.000 0.484 317 N N 1.690 120.548 118.700 0.263 0.000 2.424 317 N HA 0.413 5.152 4.740 -0.001 0.000 0.271 317 N C -1.444 174.155 175.510 0.148 0.000 0.985 317 N CA -0.081 53.142 53.050 0.290 0.000 0.921 317 N CB 1.061 39.714 38.487 0.276 0.000 1.149 317 N HN 0.307 nan 8.380 nan 0.000 0.492 318 F N 0.326 120.426 119.950 0.250 0.000 2.480 318 F HA 0.469 4.996 4.527 -0.001 0.000 0.329 318 F C 1.134 177.149 175.800 0.358 0.000 1.091 318 F CA -0.580 57.572 58.000 0.254 0.000 0.972 318 F CB 1.730 40.809 39.000 0.132 0.000 1.150 318 F HN 0.257 nan 8.300 nan 0.000 0.467 319 T N -0.655 114.243 114.554 0.573 0.000 2.916 319 T HA 0.593 4.942 4.350 -0.001 0.000 0.292 319 T C -0.376 174.550 174.700 0.378 0.000 1.064 319 T CA -1.333 61.059 62.100 0.486 0.000 1.011 319 T CB 1.525 70.545 68.868 0.253 0.000 1.152 319 T HN 0.485 nan 8.240 nan 0.000 0.510 320 R N 0.789 121.291 120.500 0.004 0.000 2.543 320 R HA 0.363 4.703 4.340 -0.001 0.000 0.277 320 R C -0.141 176.046 176.300 -0.188 0.000 1.074 320 R CA -0.785 55.063 56.100 -0.421 0.000 1.076 320 R CB 0.271 30.231 30.300 -0.566 0.000 0.993 320 R HN 0.351 nan 8.270 nan 0.000 0.459 321 L N 0.000 121.094 121.223 -0.216 0.000 2.949 321 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 321 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 321 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 321 L HN 0.000 nan 8.230 nan 0.000 0.502