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 2d4k_1_N DATA FIRST_RESID 201 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 201 K HA 0.000 nan 4.320 nan 0.000 0.191 201 K C 0.000 176.612 176.600 0.020 0.000 0.988 201 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 201 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 202 V N 4.749 124.663 119.914 0.000 0.000 2.328 202 V HA 0.415 4.536 4.120 0.001 0.000 0.278 202 V C -0.272 175.852 176.094 0.050 0.000 1.021 202 V CA -0.574 61.785 62.300 0.097 0.000 0.838 202 V CB 0.384 32.266 31.823 0.098 0.000 0.999 202 V HN 0.560 nan 8.190 nan 0.000 0.447 203 F N 2.652 122.615 119.950 0.022 0.000 2.459 203 F HA 0.517 5.041 4.527 -0.004 0.000 0.346 203 F C 1.398 177.113 175.800 -0.142 0.000 1.128 203 F CA 0.594 58.538 58.000 -0.093 0.000 1.268 203 F CB 0.836 39.717 39.000 -0.199 0.000 1.161 203 F HN 0.575 nan 8.300 nan 0.000 0.583 204 G N 2.299 111.114 108.800 0.025 0.000 2.569 204 G HA2 0.143 4.103 3.960 0.001 0.000 0.249 204 G HA3 0.143 4.103 3.960 0.001 0.000 0.249 204 G C 0.802 175.554 174.900 -0.247 0.000 1.216 204 G CA -0.541 44.532 45.100 -0.044 0.000 0.845 204 G HN 0.811 nan 8.290 nan 0.000 0.568 205 R N 0.106 120.464 120.500 -0.238 0.000 2.082 205 R HA -0.140 4.200 4.340 0.001 0.000 0.234 205 R C 2.374 178.587 176.300 -0.144 0.000 1.136 205 R CA 2.262 58.196 56.100 -0.278 0.000 0.935 205 R CB -0.654 29.726 30.300 0.134 0.000 0.842 205 R HN 0.546 nan 8.270 nan 0.000 0.430 206 c N 0.508 119.088 118.600 -0.034 0.000 2.450 206 c HA 0.004 4.574 4.570 0.001 0.000 0.279 206 c C 2.511 176.596 174.090 -0.007 0.000 1.335 206 c CA 0.541 56.868 56.329 -0.003 0.000 1.749 206 c CB -0.718 41.803 42.510 0.018 0.000 1.963 206 c HN 0.656 nan 8.230 nan 0.000 0.501 207 E N 0.769 120.973 120.200 0.006 0.000 2.077 207 E HA -0.241 4.110 4.350 0.001 0.000 0.193 207 E C 2.045 178.704 176.600 0.098 0.000 0.989 207 E CA 1.118 57.566 56.400 0.079 0.000 0.800 207 E CB -0.162 29.612 29.700 0.123 0.000 0.746 207 E HN 0.509 nan 8.360 nan 0.000 0.452 208 L N 0.839 122.042 121.223 -0.033 0.000 2.056 208 L HA -0.041 4.299 4.340 0.001 0.000 0.207 208 L C 2.290 179.032 176.870 -0.214 0.000 1.078 208 L CA 2.051 56.688 54.840 -0.338 0.000 0.749 208 L CB -0.725 40.968 42.059 -0.611 0.000 0.901 208 L HN 0.175 nan 8.230 nan 0.000 0.433 209 A N -0.310 122.438 122.820 -0.121 0.000 1.883 209 A HA -0.193 4.127 4.320 0.001 0.000 0.217 209 A C 2.468 180.035 177.584 -0.028 0.000 1.186 209 A CA 2.119 54.131 52.037 -0.041 0.000 0.624 209 A CB -1.272 17.739 19.000 0.019 0.000 0.822 209 A HN 0.574 nan 8.150 nan 0.000 0.444 210 A N -0.340 122.473 122.820 -0.012 0.000 1.902 210 A HA 0.149 4.469 4.320 0.001 0.000 0.217 210 A C 2.513 180.099 177.584 0.004 0.000 1.181 210 A CA 2.220 54.260 52.037 0.004 0.000 0.623 210 A CB -1.008 18.003 19.000 0.019 0.000 0.818 210 A HN 1.094 nan 8.150 nan 0.000 0.443 211 A N -0.643 122.181 122.820 0.007 0.000 1.898 211 A HA -0.080 4.240 4.320 0.001 0.000 0.216 211 A C 2.258 179.864 177.584 0.038 0.000 1.181 211 A CA 1.732 53.798 52.037 0.047 0.000 0.620 211 A CB -0.527 18.492 19.000 0.032 0.000 0.819 211 A HN 0.521 nan 8.150 nan 0.000 0.442 212 M N -0.821 118.727 119.600 -0.088 0.000 2.159 212 M HA -0.155 4.325 4.480 0.001 0.000 0.263 212 M C 2.264 178.507 176.300 -0.095 0.000 1.063 212 M CA 1.974 57.188 55.300 -0.144 0.000 1.110 212 M CB -0.289 32.192 32.600 -0.199 0.000 1.374 212 M HN 0.484 nan 8.290 nan 0.000 0.411 213 K N 0.649 121.019 120.400 -0.051 0.000 2.057 213 K HA -0.209 4.112 4.320 0.001 0.000 0.207 213 K C 2.096 178.672 176.600 -0.039 0.000 1.049 213 K CA 1.509 57.776 56.287 -0.034 0.000 0.931 213 K CB -0.100 32.395 32.500 -0.008 0.000 0.714 213 K HN 0.145 nan 8.250 nan 0.000 0.440 214 R N -0.326 120.152 120.500 -0.037 0.000 2.127 214 R HA -0.160 4.180 4.340 0.001 0.000 0.238 214 R C 1.210 177.410 176.300 -0.167 0.000 1.134 214 R CA 1.905 57.947 56.100 -0.096 0.000 0.975 214 R CB -0.195 30.043 30.300 -0.104 0.000 0.865 214 R HN 0.378 nan 8.270 nan 0.000 0.447 215 H N -1.734 117.262 119.070 -0.124 0.000 2.533 215 H HA 0.236 4.794 4.556 0.003 0.000 0.271 215 H C 0.764 175.978 175.328 -0.190 0.000 1.000 215 H CA 0.788 56.742 56.048 -0.156 0.000 1.149 215 H CB 1.046 30.690 29.762 -0.196 0.000 1.375 215 H HN 0.552 nan 8.280 nan 0.000 0.582 216 G N 0.162 108.915 108.800 -0.077 0.000 2.141 216 G HA2 -0.252 3.708 3.960 0.001 0.000 0.231 216 G HA3 -0.252 3.708 3.960 0.001 0.000 0.231 216 G C 0.931 175.750 174.900 -0.137 0.000 0.984 216 G CA 0.298 45.348 45.100 -0.083 0.000 0.660 216 G HN 0.401 nan 8.290 nan 0.000 0.525 217 L N 0.185 121.250 121.223 -0.263 0.000 2.418 217 L HA 0.172 4.512 4.340 0.001 0.000 0.218 217 L C 1.265 178.061 176.870 -0.124 0.000 1.125 217 L CA 0.381 54.937 54.840 -0.474 0.000 0.835 217 L CB -0.033 41.412 42.059 -1.023 0.000 0.953 217 L HN 0.241 nan 8.230 nan 0.000 0.454 218 D N 0.928 121.330 120.400 0.003 0.000 2.382 218 D HA -0.061 4.580 4.640 0.001 0.000 0.259 218 D C 0.673 177.075 176.300 0.170 0.000 1.224 218 D CA 0.432 54.509 54.000 0.128 0.000 0.894 218 D CB 0.244 41.096 40.800 0.087 0.000 1.127 218 D HN 0.033 nan 8.370 nan 0.000 0.487 219 N N 2.684 121.535 118.700 0.252 0.000 2.782 219 N HA -0.292 4.448 4.740 0.001 0.000 0.251 219 N C -1.189 174.455 175.510 0.224 0.000 1.101 219 N CA 0.307 53.480 53.050 0.206 0.000 0.764 219 N CB -2.050 36.506 38.487 0.114 0.000 1.122 219 N HN 0.493 nan 8.380 nan 0.000 0.561 220 Y N 2.215 122.641 120.300 0.209 0.000 2.605 220 Y HA 0.193 4.742 4.550 -0.001 0.000 0.336 220 Y C 0.847 176.920 175.900 0.289 0.000 1.111 220 Y CA 0.172 58.382 58.100 0.184 0.000 1.422 220 Y CB 0.356 38.869 38.460 0.088 0.000 1.193 220 Y HN 0.139 nan 8.280 nan 0.000 0.526 221 R N 3.969 124.297 120.500 -0.286 0.000 3.516 221 R HA -0.209 4.131 4.340 0.001 0.000 0.271 221 R C 0.947 177.184 176.300 -0.106 0.000 1.098 221 R CA 0.931 56.927 56.100 -0.173 0.000 0.732 221 R CB -2.399 27.849 30.300 -0.086 0.000 1.152 221 R HN 1.440 nan 8.270 nan 0.000 0.455 222 G N -1.380 107.378 108.800 -0.069 0.000 2.143 222 G HA2 -0.368 3.592 3.960 0.001 0.000 0.248 222 G HA3 -0.368 3.592 3.960 0.001 0.000 0.248 222 G C -0.340 174.446 174.900 -0.190 0.000 0.991 222 G CA 0.474 45.493 45.100 -0.135 0.000 0.689 222 G HN 0.400 nan 8.290 nan 0.000 0.522 223 Y N 1.971 122.336 120.300 0.109 0.000 2.385 223 Y HA 0.535 5.084 4.550 -0.002 0.000 0.341 223 Y C 1.174 177.199 175.900 0.208 0.000 0.965 223 Y CA -0.412 57.731 58.100 0.073 0.000 1.180 223 Y CB 1.186 39.573 38.460 -0.122 0.000 1.139 223 Y HN 0.393 nan 8.280 nan 0.000 0.502 224 S N 2.420 118.286 115.700 0.276 0.000 2.576 224 S HA -0.015 4.455 4.470 0.001 0.000 0.272 224 S C 1.206 176.011 174.600 0.340 0.000 1.352 224 S CA -0.719 57.636 58.200 0.259 0.000 1.021 224 S CB 0.750 64.060 63.200 0.184 0.000 0.887 224 S HN 0.761 nan 8.310 nan 0.000 0.542 225 L N 2.921 124.332 121.223 0.312 0.000 2.043 225 L HA 0.040 4.380 4.340 0.001 0.000 0.212 225 L C 2.446 179.495 176.870 0.298 0.000 1.075 225 L CA 2.526 57.566 54.840 0.332 0.000 0.752 225 L CB -1.561 40.610 42.059 0.186 0.000 0.891 225 L HN 1.010 nan 8.230 nan 0.000 0.432 226 G N -0.868 108.082 108.800 0.250 0.000 2.450 226 G HA2 -0.327 3.634 3.960 0.001 0.000 0.220 226 G HA3 -0.327 3.634 3.960 0.001 0.000 0.220 226 G C 1.485 176.503 174.900 0.196 0.000 1.130 226 G CA 0.849 46.112 45.100 0.272 0.000 0.760 226 G HN 0.502 nan 8.290 nan 0.000 0.557 227 N N 0.393 119.177 118.700 0.141 0.000 2.061 227 N HA -0.149 4.592 4.740 0.001 0.000 0.193 227 N C 1.982 177.358 175.510 -0.224 0.000 1.030 227 N CA 1.518 54.571 53.050 0.006 0.000 0.856 227 N CB -0.340 38.047 38.487 -0.167 0.000 1.023 227 N HN 0.616 nan 8.380 nan 0.000 0.424 228 W N 1.088 122.316 121.300 -0.120 0.000 2.418 228 W HA -0.008 4.653 4.660 0.001 0.000 0.292 228 W C 2.388 178.773 176.519 -0.222 0.000 1.213 228 W CA 0.017 57.207 57.345 -0.257 0.000 1.283 228 W CB -0.784 28.527 29.460 -0.250 0.000 1.119 228 W HN -0.191 nan 8.180 nan 0.000 0.542 229 V N -0.363 119.596 119.914 0.075 0.000 2.358 229 V HA -0.325 3.796 4.120 0.001 0.000 0.246 229 V C 2.173 178.127 176.094 -0.233 0.000 1.047 229 V CA 1.740 64.049 62.300 0.015 0.000 1.035 229 V CB -1.221 30.677 31.823 0.124 0.000 0.658 229 V HN 0.429 nan 8.190 nan 0.000 0.452 230 c N 0.427 118.742 118.600 -0.475 0.000 2.429 230 c HA -0.069 4.501 4.570 0.001 0.000 0.277 230 c C 3.090 176.946 174.090 -0.391 0.000 1.262 230 c CA 0.772 56.552 56.329 -0.915 0.000 1.733 230 c CB -1.204 40.924 42.510 -0.636 0.000 2.010 230 c HN 0.580 nan 8.230 nan 0.000 0.483 231 A N 0.538 123.249 122.820 -0.182 0.000 1.883 231 A HA 0.048 4.368 4.320 0.001 0.000 0.217 231 A C 2.504 179.984 177.584 -0.173 0.000 1.186 231 A CA 2.403 54.362 52.037 -0.131 0.000 0.624 231 A CB -1.270 17.519 19.000 -0.352 0.000 0.822 231 A HN 0.856 nan 8.150 nan 0.000 0.444 232 A N -0.180 122.531 122.820 -0.182 0.000 1.902 232 A HA -0.165 4.155 4.320 0.001 0.000 0.217 232 A C 2.060 179.490 177.584 -0.257 0.000 1.181 232 A CA 2.450 54.426 52.037 -0.101 0.000 0.623 232 A CB -0.446 18.579 19.000 0.042 0.000 0.818 232 A HN 0.495 nan 8.150 nan 0.000 0.443 233 K N -0.413 119.629 120.400 -0.597 0.000 2.044 233 K HA -0.117 4.203 4.320 0.001 0.000 0.210 233 K C 1.332 177.432 176.600 -0.833 0.000 1.049 233 K CA 2.096 57.626 56.287 -1.261 0.000 0.927 233 K CB -0.649 30.851 32.500 -1.668 0.000 0.713 233 K HN 0.465 nan 8.250 nan 0.000 0.443 234 F N 0.381 120.120 119.950 -0.351 0.000 2.664 234 F HA 0.121 4.649 4.527 0.002 0.000 0.296 234 F C 2.108 177.841 175.800 -0.112 0.000 1.125 234 F CA 0.052 57.932 58.000 -0.199 0.000 1.444 234 F CB 0.258 39.159 39.000 -0.165 0.000 1.114 234 F HN 0.035 nan 8.300 nan 0.000 0.576 235 E N -0.036 120.189 120.200 0.042 0.000 2.076 235 E HA -0.090 4.261 4.350 0.001 0.000 0.190 235 E C 1.932 178.550 176.600 0.030 0.000 0.979 235 E CA 1.627 58.068 56.400 0.069 0.000 0.807 235 E CB -0.192 29.569 29.700 0.102 0.000 0.761 235 E HN 0.360 nan 8.360 nan 0.000 0.454 236 S N -0.729 114.956 115.700 -0.026 0.000 2.787 236 S HA 0.103 4.574 4.470 0.001 0.000 0.255 236 S C 0.462 175.032 174.600 -0.049 0.000 1.051 236 S CA -0.063 58.134 58.200 -0.006 0.000 1.124 236 S CB 0.263 63.488 63.200 0.041 0.000 1.104 236 S HN 0.025 nan 8.310 nan 0.000 0.623 237 N N 1.630 120.217 118.700 -0.189 0.000 2.721 237 N HA -0.228 4.513 4.740 0.001 0.000 0.249 237 N C -0.184 175.251 175.510 -0.124 0.000 1.072 237 N CA 0.918 53.796 53.050 -0.287 0.000 0.710 237 N CB -2.505 35.906 38.487 -0.127 0.000 0.993 237 N HN 0.767 nan 8.380 nan 0.000 0.547 238 F N -4.275 115.657 119.950 -0.031 0.000 3.006 238 F HA -0.349 4.182 4.527 0.006 0.000 0.289 238 F C 0.787 176.648 175.800 0.103 0.000 0.772 238 F CA 0.436 58.451 58.000 0.025 0.000 1.162 238 F CB -1.446 37.590 39.000 0.059 0.000 1.382 238 F HN 0.275 nan 8.300 nan 0.000 0.406 239 N N 1.383 120.213 118.700 0.216 0.000 2.439 239 N HA 0.175 4.915 4.740 0.001 0.000 0.249 239 N C 1.037 176.644 175.510 0.160 0.000 1.003 239 N CA 0.541 53.694 53.050 0.172 0.000 0.942 239 N CB 1.294 39.844 38.487 0.106 0.000 1.115 239 N HN 0.192 nan 8.380 nan 0.000 0.505 240 T N 0.887 115.557 114.554 0.192 0.000 2.929 240 T HA -0.142 4.209 4.350 0.001 0.000 0.271 240 T C 0.960 175.736 174.700 0.127 0.000 1.085 240 T CA 1.266 63.466 62.100 0.167 0.000 1.125 240 T CB -0.067 68.916 68.868 0.192 0.000 0.874 240 T HN 0.582 nan 8.240 nan 0.000 0.494 241 Q N 0.730 120.595 119.800 0.109 0.000 2.280 241 Q HA 0.513 4.853 4.340 0.001 0.000 0.201 241 Q C 0.628 176.681 176.000 0.087 0.000 0.890 241 Q CA -0.356 55.505 55.803 0.097 0.000 0.947 241 Q CB 0.331 29.114 28.738 0.075 0.000 1.081 241 Q HN 0.684 nan 8.270 nan 0.000 0.502 242 A N 1.627 124.497 122.820 0.082 0.000 2.520 242 A HA 0.279 4.600 4.320 0.001 0.000 0.245 242 A C 0.409 178.011 177.584 0.031 0.000 1.072 242 A CA 0.272 52.341 52.037 0.053 0.000 0.761 242 A CB 0.094 19.126 19.000 0.053 0.000 1.004 242 A HN 0.234 nan 8.150 nan 0.000 0.499 243 T N -0.134 114.408 114.554 -0.020 0.000 2.900 243 T HA 0.633 4.983 4.350 0.001 0.000 0.295 243 T C -0.847 173.782 174.700 -0.117 0.000 1.044 243 T CA -0.871 61.151 62.100 -0.130 0.000 0.995 243 T CB 1.569 70.333 68.868 -0.172 0.000 1.072 243 T HN 0.730 nan 8.240 nan 0.000 0.473 244 N N 0.503 119.103 118.700 -0.167 0.000 2.533 244 N HA 0.406 5.147 4.740 0.001 0.000 0.289 244 N C -1.034 174.403 175.510 -0.121 0.000 1.103 244 N CA -0.663 52.327 53.050 -0.099 0.000 0.877 244 N CB 1.774 40.231 38.487 -0.049 0.000 1.419 244 N HN 0.718 nan 8.380 nan 0.000 0.517 245 R N 2.532 122.977 120.500 -0.092 0.000 2.389 245 R HA 0.359 4.700 4.340 0.001 0.000 0.295 245 R C -0.778 175.497 176.300 -0.041 0.000 1.075 245 R CA -0.169 55.888 56.100 -0.072 0.000 1.005 245 R CB 0.086 30.358 30.300 -0.048 0.000 0.987 245 R HN 0.546 nan 8.270 nan 0.000 0.452 246 N N 1.219 119.900 118.700 -0.032 0.000 2.509 246 N HA 0.080 4.820 4.740 0.001 0.000 0.287 246 N C 0.428 175.931 175.510 -0.012 0.000 1.121 246 N CA -0.032 53.009 53.050 -0.014 0.000 0.977 246 N CB 1.704 40.188 38.487 -0.004 0.000 1.167 246 N HN 0.747 nan 8.380 nan 0.000 0.476 247 T N -2.518 112.032 114.554 -0.007 0.000 2.897 247 T HA -0.195 4.155 4.350 0.001 0.000 0.271 247 T C 0.797 175.492 174.700 -0.009 0.000 1.084 247 T CA 1.145 63.241 62.100 -0.007 0.000 1.123 247 T CB -0.220 68.646 68.868 -0.003 0.000 0.865 247 T HN 0.585 nan 8.240 nan 0.000 0.496 248 D N 0.842 121.237 120.400 -0.009 0.000 2.349 248 D HA 0.229 4.870 4.640 0.001 0.000 0.224 248 D C 1.663 177.947 176.300 -0.027 0.000 1.029 248 D CA 0.572 54.562 54.000 -0.016 0.000 0.879 248 D CB -0.753 40.038 40.800 -0.014 0.000 0.906 248 D HN 0.599 nan 8.370 nan 0.000 0.528 249 G N -0.067 108.720 108.800 -0.022 0.000 2.194 249 G HA2 -0.278 3.682 3.960 0.001 0.000 0.236 249 G HA3 -0.278 3.682 3.960 0.001 0.000 0.236 249 G C 0.454 175.341 174.900 -0.022 0.000 0.987 249 G CA 0.367 45.453 45.100 -0.023 0.000 0.635 249 G HN 0.830 nan 8.290 nan 0.000 0.520 250 S N -0.311 115.376 115.700 -0.023 0.000 2.645 250 S HA 0.750 5.220 4.470 0.001 0.000 0.266 250 S C -0.011 174.585 174.600 -0.006 0.000 1.258 250 S CA 0.666 58.863 58.200 -0.006 0.000 0.990 250 S CB 2.036 65.231 63.200 -0.009 0.000 0.967 250 S HN 0.688 nan 8.310 nan 0.000 0.556 251 T N 1.471 116.030 114.554 0.008 0.000 2.876 251 T HA 0.467 4.818 4.350 0.001 0.000 0.289 251 T C -1.559 173.045 174.700 -0.160 0.000 1.014 251 T CA -0.716 61.296 62.100 -0.147 0.000 0.986 251 T CB 1.366 70.058 68.868 -0.294 0.000 1.021 251 T HN 0.620 nan 8.240 nan 0.000 0.458 252 D N 1.665 121.929 120.400 -0.227 0.000 2.198 252 D HA 0.408 5.048 4.640 0.001 0.000 0.245 252 D C -0.912 175.230 176.300 -0.263 0.000 1.079 252 D CA 0.024 53.966 54.000 -0.096 0.000 0.854 252 D CB 1.035 41.830 40.800 -0.008 0.000 1.148 252 D HN 0.428 nan 8.370 nan 0.000 0.456 253 Y N 0.309 120.665 120.300 0.093 0.000 2.425 253 Y HA 0.507 5.057 4.550 0.000 0.000 0.344 253 Y C 1.106 177.057 175.900 0.084 0.000 0.969 253 Y CA -0.384 57.764 58.100 0.080 0.000 1.052 253 Y CB 2.206 40.711 38.460 0.075 0.000 1.215 253 Y HN 0.645 nan 8.280 nan 0.000 0.451 254 G N 1.842 110.772 108.800 0.216 0.000 2.681 254 G HA2 -0.307 3.653 3.960 0.001 0.000 0.220 254 G HA3 -0.307 3.653 3.960 0.001 0.000 0.220 254 G C 0.517 175.489 174.900 0.120 0.000 1.353 254 G CA -0.024 45.171 45.100 0.160 0.000 0.872 254 G HN 0.838 nan 8.290 nan 0.000 0.557 255 I N -0.215 120.410 120.570 0.091 0.000 2.454 255 I HA 0.076 4.247 4.170 0.001 0.000 0.254 255 I C 1.939 178.081 176.117 0.042 0.000 1.156 255 I CA 1.456 62.792 61.300 0.061 0.000 1.433 255 I CB -0.120 37.885 38.000 0.009 0.000 1.082 255 I HN 0.367 nan 8.210 nan 0.000 0.432 256 L N 0.342 121.609 121.223 0.074 0.000 3.014 256 L HA 0.215 4.556 4.340 0.001 0.000 0.263 256 L C 0.026 177.092 176.870 0.326 0.000 1.207 256 L CA -0.185 54.730 54.840 0.125 0.000 1.017 256 L CB 0.217 42.314 42.059 0.063 0.000 1.360 256 L HN 0.156 nan 8.230 nan 0.000 0.560 257 Q N 1.078 121.013 119.800 0.224 0.000 2.443 257 Q HA -0.186 4.155 4.340 0.001 0.000 0.337 257 Q C -0.169 175.966 176.000 0.225 0.000 1.401 257 Q CA 1.002 56.927 55.803 0.204 0.000 0.943 257 Q CB -1.634 27.207 28.738 0.171 0.000 1.177 257 Q HN 0.513 nan 8.270 nan 0.000 0.394 258 I N 0.994 121.709 120.570 0.242 0.000 2.474 258 I HA 0.100 4.270 4.170 0.001 0.000 0.287 258 I C 1.182 177.477 176.117 0.296 0.000 1.048 258 I CA -0.047 61.380 61.300 0.211 0.000 1.383 258 I CB 0.686 38.790 38.000 0.173 0.000 1.412 258 I HN 0.145 nan 8.210 nan 0.000 0.531 259 N N 3.511 122.421 118.700 0.351 0.000 2.456 259 N HA 0.070 4.811 4.740 0.001 0.000 0.288 259 N C 0.857 176.589 175.510 0.371 0.000 1.059 259 N CA -0.202 53.058 53.050 0.349 0.000 0.946 259 N CB 1.586 40.252 38.487 0.299 0.000 1.150 259 N HN 0.690 nan 8.380 nan 0.000 0.479 260 S N 2.979 118.846 115.700 0.278 0.000 2.515 260 S HA -0.099 4.371 4.470 0.001 0.000 0.231 260 S C 1.700 176.300 174.600 -0.000 0.000 0.987 260 S CA 0.280 58.590 58.200 0.184 0.000 0.936 260 S CB 0.036 63.375 63.200 0.231 0.000 0.766 260 S HN 0.656 nan 8.310 nan 0.000 0.528 261 R N 0.575 121.021 120.500 -0.090 0.000 2.096 261 R HA 0.031 4.371 4.340 0.001 0.000 0.235 261 R C 1.155 177.029 176.300 -0.711 0.000 1.127 261 R CA 1.740 57.588 56.100 -0.419 0.000 0.968 261 R CB -0.575 29.438 30.300 -0.479 0.000 0.861 261 R HN 0.658 nan 8.270 nan 0.000 0.440 262 W N -3.229 117.883 121.300 -0.314 0.000 2.968 262 W HA 0.253 4.913 4.660 0.000 0.000 0.253 262 W C 1.133 177.264 176.519 -0.647 0.000 1.150 262 W CA -0.611 56.324 57.345 -0.683 0.000 1.463 262 W CB -0.035 28.637 29.460 -1.313 0.000 0.906 262 W HN -0.012 nan 8.180 nan 0.000 0.650 263 W N -0.236 121.188 121.300 0.207 0.000 2.915 263 W HA 0.282 4.944 4.660 0.003 0.000 0.276 263 W C 0.630 177.196 176.519 0.077 0.000 1.215 263 W CA -0.092 57.337 57.345 0.140 0.000 1.514 263 W CB 0.102 29.636 29.460 0.123 0.000 1.017 263 W HN -0.307 nan 8.180 nan 0.000 0.598 264 c N -0.790 117.938 118.600 0.213 0.000 3.173 264 c HA 0.623 5.193 4.570 0.001 0.000 0.310 264 c C -0.769 173.334 174.090 0.022 0.000 1.306 264 c CA -1.320 55.067 56.329 0.097 0.000 1.426 264 c CB 1.027 43.571 42.510 0.057 0.000 1.800 264 c HN 0.128 nan 8.230 nan 0.000 0.470 265 N N 1.099 119.787 118.700 -0.020 0.000 2.437 265 N HA 0.434 5.175 4.740 0.001 0.000 0.259 265 N C 0.275 175.740 175.510 -0.075 0.000 0.983 265 N CA -0.042 52.986 53.050 -0.038 0.000 0.937 265 N CB 0.991 39.461 38.487 -0.030 0.000 1.122 265 N HN 0.843 nan 8.380 nan 0.000 0.499 266 D N 2.213 122.580 120.400 -0.055 0.000 2.398 266 D HA 0.177 4.817 4.640 0.001 0.000 0.210 266 D C 1.120 177.413 176.300 -0.011 0.000 1.094 266 D CA 0.303 54.269 54.000 -0.057 0.000 0.839 266 D CB -0.358 40.449 40.800 0.011 0.000 0.963 266 D HN 0.653 nan 8.370 nan 0.000 0.506 267 G N 1.161 109.953 108.800 -0.013 0.000 2.168 267 G HA2 -0.367 3.593 3.960 0.001 0.000 0.263 267 G HA3 -0.367 3.593 3.960 0.001 0.000 0.263 267 G C 0.940 175.841 174.900 0.001 0.000 0.977 267 G CA 0.377 45.472 45.100 -0.008 0.000 0.659 267 G HN 0.469 nan 8.290 nan 0.000 0.533 268 R N -0.661 119.847 120.500 0.013 0.000 2.549 268 R HA 0.220 4.561 4.340 0.001 0.000 0.399 268 R C -0.284 176.022 176.300 0.009 0.000 0.964 268 R CA 0.373 56.485 56.100 0.019 0.000 1.173 268 R CB 0.873 31.201 30.300 0.046 0.000 1.535 268 R HN 0.219 nan 8.270 nan 0.000 0.551 269 T N 2.294 116.842 114.554 -0.010 0.000 3.317 269 T HA 0.256 4.607 4.350 0.001 0.000 0.361 269 T C -2.655 172.005 174.700 -0.068 0.000 1.499 269 T CA -1.348 60.729 62.100 -0.038 0.000 1.529 269 T CB 1.493 70.338 68.868 -0.039 0.000 0.997 269 T HN -0.146 nan 8.240 nan 0.000 0.624 270 P HA 0.250 nan 4.420 nan 0.000 0.264 270 P C 1.181 178.425 177.300 -0.093 0.000 1.183 270 P CA 1.051 64.113 63.100 -0.064 0.000 0.763 270 P CB 0.280 31.951 31.700 -0.048 0.000 0.807 271 G N 1.659 110.401 108.800 -0.096 0.000 2.159 271 G HA2 -0.244 3.717 3.960 0.001 0.000 0.256 271 G HA3 -0.244 3.717 3.960 0.001 0.000 0.256 271 G C 0.428 175.218 174.900 -0.183 0.000 0.977 271 G CA 0.341 45.370 45.100 -0.118 0.000 0.652 271 G HN 0.816 nan 8.290 nan 0.000 0.531 272 S N -0.377 115.202 115.700 -0.202 0.000 2.655 272 S HA 0.837 5.308 4.470 0.001 0.000 0.265 272 S C 0.529 174.986 174.600 -0.239 0.000 1.240 272 S CA -0.551 57.467 58.200 -0.302 0.000 0.986 272 S CB 1.762 64.805 63.200 -0.260 0.000 0.985 272 S HN 0.472 nan 8.310 nan 0.000 0.562 273 R N 0.491 120.819 120.500 -0.287 0.000 2.856 273 R HA 0.483 4.823 4.340 0.001 0.000 0.258 273 R C -0.813 175.438 176.300 -0.081 0.000 1.066 273 R CA -0.778 55.241 56.100 -0.136 0.000 1.045 273 R CB 0.379 30.657 30.300 -0.037 0.000 1.178 273 R HN 0.790 nan 8.270 nan 0.000 0.499 274 N N 1.395 120.084 118.700 -0.018 0.000 2.765 274 N HA 0.167 4.908 4.740 0.001 0.000 0.277 274 N C 0.162 175.715 175.510 0.073 0.000 1.750 274 N CA -0.032 53.036 53.050 0.029 0.000 0.827 274 N CB 0.118 38.615 38.487 0.017 0.000 1.200 274 N HN 0.523 nan 8.380 nan 0.000 0.494 275 L N -0.564 120.716 121.223 0.095 0.000 2.376 275 L HA 0.027 4.368 4.340 0.001 0.000 0.219 275 L C 1.322 178.339 176.870 0.245 0.000 1.133 275 L CA 0.610 55.537 54.840 0.144 0.000 0.816 275 L CB -0.037 42.058 42.059 0.060 0.000 0.933 275 L HN 0.450 nan 8.230 nan 0.000 0.449 276 c N -0.505 118.263 118.600 0.280 0.000 2.618 276 c HA 0.139 4.709 4.570 0.001 0.000 0.264 276 c C 1.344 175.503 174.090 0.115 0.000 1.334 276 c CA -0.364 56.087 56.329 0.205 0.000 1.731 276 c CB -1.447 41.188 42.510 0.209 0.000 1.852 276 c HN 0.748 nan 8.230 nan 0.000 0.566 277 N N 0.869 119.626 118.700 0.095 0.000 2.756 277 N HA -0.186 4.555 4.740 0.001 0.000 0.248 277 N C -0.588 174.946 175.510 0.040 0.000 1.062 277 N CA 1.028 54.112 53.050 0.057 0.000 0.696 277 N CB -1.395 37.121 38.487 0.048 0.000 0.946 277 N HN 0.755 nan 8.380 nan 0.000 0.548 278 I N -3.948 116.645 120.570 0.038 0.000 2.994 278 I HA 0.731 4.902 4.170 0.001 0.000 0.306 278 I C -2.575 173.536 176.117 -0.010 0.000 1.195 278 I CA -2.377 58.931 61.300 0.014 0.000 1.001 278 I CB 2.519 40.529 38.000 0.016 0.000 1.244 278 I HN -0.222 nan 8.210 nan 0.000 0.437 279 P HA 0.152 nan 4.420 nan 0.000 0.275 279 P C 0.383 177.611 177.300 -0.121 0.000 1.227 279 P CA -0.216 62.843 63.100 -0.069 0.000 0.781 279 P CB 1.204 32.870 31.700 -0.057 0.000 0.906 280 c N 1.406 119.867 118.600 -0.232 0.000 2.419 280 c HA -0.111 4.459 4.570 0.001 0.000 0.281 280 c C 2.893 176.735 174.090 -0.413 0.000 1.336 280 c CA 1.613 57.673 56.329 -0.449 0.000 1.770 280 c CB -1.838 40.045 42.510 -1.046 0.000 1.929 280 c HN 0.702 nan 8.230 nan 0.000 0.509 281 S N 1.948 117.491 115.700 -0.262 0.000 2.419 281 S HA -0.101 4.369 4.470 0.001 0.000 0.233 281 S C 1.919 176.484 174.600 -0.057 0.000 1.016 281 S CA 1.272 59.399 58.200 -0.122 0.000 0.974 281 S CB -0.486 62.674 63.200 -0.066 0.000 0.786 281 S HN 0.641 nan 8.310 nan 0.000 0.492 282 A N 1.768 124.552 122.820 -0.059 0.000 2.070 282 A HA 0.195 4.515 4.320 0.001 0.000 0.220 282 A C 2.124 179.704 177.584 -0.005 0.000 1.159 282 A CA 1.047 53.070 52.037 -0.022 0.000 0.656 282 A CB -0.751 18.236 19.000 -0.021 0.000 0.800 282 A HN 0.582 nan 8.150 nan 0.000 0.453 283 L N -0.847 120.371 121.223 -0.007 0.000 2.552 283 L HA 0.037 4.377 4.340 0.001 0.000 0.227 283 L C 1.460 178.378 176.870 0.079 0.000 1.146 283 L CA 0.273 55.138 54.840 0.041 0.000 0.858 283 L CB -0.193 41.912 42.059 0.078 0.000 0.969 283 L HN 0.357 nan 8.230 nan 0.000 0.451 284 L N -1.427 119.840 121.223 0.073 0.000 2.607 284 L HA 0.149 4.489 4.340 0.001 0.000 0.228 284 L C 0.961 177.876 176.870 0.075 0.000 1.123 284 L CA -0.295 54.604 54.840 0.098 0.000 0.890 284 L CB 0.002 42.127 42.059 0.111 0.000 1.103 284 L HN 0.089 nan 8.230 nan 0.000 0.468 285 S N 0.113 115.847 115.700 0.057 0.000 2.573 285 S HA -0.022 4.448 4.470 0.001 0.000 0.277 285 S C 1.461 176.107 174.600 0.077 0.000 1.346 285 S CA 0.166 58.396 58.200 0.051 0.000 1.034 285 S CB 1.269 64.490 63.200 0.035 0.000 0.879 285 S HN 0.406 nan 8.310 nan 0.000 0.528 286 S N 0.086 115.822 115.700 0.061 0.000 2.447 286 S HA -0.117 4.354 4.470 0.001 0.000 0.233 286 S C 0.363 175.046 174.600 0.138 0.000 1.006 286 S CA 0.731 58.972 58.200 0.068 0.000 0.957 286 S CB -0.619 62.576 63.200 -0.008 0.000 0.773 286 S HN 0.867 nan 8.310 nan 0.000 0.507 287 D N 1.708 122.168 120.400 0.100 0.000 2.308 287 D HA 0.219 4.859 4.640 0.001 0.000 0.251 287 D C 0.847 177.182 176.300 0.060 0.000 1.127 287 D CA -0.679 53.383 54.000 0.105 0.000 0.876 287 D CB 0.552 41.393 40.800 0.068 0.000 1.176 287 D HN 0.423 nan 8.370 nan 0.000 0.446 288 I N 0.369 120.939 120.570 0.000 0.000 3.810 288 I HA 0.097 4.268 4.170 0.001 0.000 0.322 288 I C 0.882 176.829 176.117 -0.283 0.000 1.288 288 I CA -0.448 60.761 61.300 -0.152 0.000 1.143 288 I CB -0.263 37.571 38.000 -0.277 0.000 1.012 288 I HN 0.222 nan 8.210 nan 0.000 0.423 289 T N 1.784 116.209 114.554 -0.215 0.000 2.652 289 T HA -0.176 4.175 4.350 0.001 0.000 0.267 289 T C 2.133 176.743 174.700 -0.150 0.000 1.039 289 T CA 2.154 64.134 62.100 -0.201 0.000 1.153 289 T CB -0.159 68.714 68.868 0.009 0.000 0.863 289 T HN 0.651 nan 8.240 nan 0.000 0.428 290 A N 1.026 123.795 122.820 -0.084 0.000 1.898 290 A HA -0.054 4.266 4.320 0.001 0.000 0.216 290 A C 2.628 180.167 177.584 -0.074 0.000 1.181 290 A CA 1.866 53.870 52.037 -0.055 0.000 0.620 290 A CB -0.838 18.148 19.000 -0.023 0.000 0.819 290 A HN 0.430 nan 8.150 nan 0.000 0.442 291 S N -0.406 115.240 115.700 -0.090 0.000 2.368 291 S HA -0.138 4.333 4.470 0.001 0.000 0.225 291 S C 1.904 176.409 174.600 -0.158 0.000 1.030 291 S CA 1.511 59.660 58.200 -0.085 0.000 0.999 291 S CB -0.435 62.718 63.200 -0.078 0.000 0.844 291 S HN 0.345 nan 8.310 nan 0.000 0.459 292 V N 2.830 122.584 119.914 -0.267 0.000 2.307 292 V HA -0.144 3.976 4.120 0.001 0.000 0.245 292 V C 2.121 178.040 176.094 -0.292 0.000 1.045 292 V CA 1.508 63.592 62.300 -0.360 0.000 1.024 292 V CB -0.753 30.776 31.823 -0.488 0.000 0.651 292 V HN 0.415 nan 8.190 nan 0.000 0.449 293 N N -0.600 117.980 118.700 -0.200 0.000 2.166 293 N HA -0.178 4.563 4.740 0.001 0.000 0.186 293 N C 1.827 177.274 175.510 -0.106 0.000 1.019 293 N CA 1.749 54.715 53.050 -0.140 0.000 0.856 293 N CB -0.768 37.677 38.487 -0.070 0.000 0.993 293 N HN 0.551 nan 8.380 nan 0.000 0.426 294 c N 0.796 119.348 118.600 -0.081 0.000 2.457 294 c HA 0.215 4.785 4.570 0.001 0.000 0.278 294 c C 2.747 176.771 174.090 -0.109 0.000 1.309 294 c CA 0.797 57.093 56.329 -0.056 0.000 1.735 294 c CB -1.183 41.324 42.510 -0.006 0.000 1.992 294 c HN 0.461 nan 8.230 nan 0.000 0.493 295 A N 0.359 123.138 122.820 -0.069 0.000 1.978 295 A HA -0.206 4.115 4.320 0.001 0.000 0.220 295 A C 2.195 179.792 177.584 0.022 0.000 1.170 295 A CA 1.848 53.932 52.037 0.079 0.000 0.636 295 A CB -0.561 18.452 19.000 0.023 0.000 0.810 295 A HN 0.766 nan 8.150 nan 0.000 0.448 296 K N -0.318 119.968 120.400 -0.190 0.000 2.097 296 K HA -0.095 4.225 4.320 0.001 0.000 0.205 296 K C 2.043 178.675 176.600 0.055 0.000 1.050 296 K CA 1.380 57.528 56.287 -0.232 0.000 0.938 296 K CB -0.119 32.084 32.500 -0.494 0.000 0.718 296 K HN 0.418 nan 8.250 nan 0.000 0.442 297 K N 0.743 121.138 120.400 -0.008 0.000 2.025 297 K HA -0.070 4.250 4.320 0.001 0.000 0.207 297 K C 2.133 178.697 176.600 -0.061 0.000 1.049 297 K CA 1.154 57.458 56.287 0.028 0.000 0.933 297 K CB -0.135 32.396 32.500 0.052 0.000 0.714 297 K HN 0.106 nan 8.250 nan 0.000 0.438 298 I N 0.580 120.969 120.570 -0.302 0.000 2.179 298 I HA -0.245 3.926 4.170 0.001 0.000 0.242 298 I C 2.338 178.367 176.117 -0.146 0.000 1.088 298 I CA 0.927 61.907 61.300 -0.534 0.000 1.357 298 I CB -0.237 37.214 38.000 -0.915 0.000 1.051 298 I HN -0.042 nan 8.210 nan 0.000 0.409 299 V N -0.214 119.767 119.914 0.111 0.000 2.970 299 V HA -0.148 3.973 4.120 0.001 0.000 0.260 299 V C 1.973 178.188 176.094 0.202 0.000 1.100 299 V CA 1.762 64.204 62.300 0.237 0.000 1.122 299 V CB -0.051 32.065 31.823 0.488 0.000 0.721 299 V HN 0.350 nan 8.190 nan 0.000 0.483 300 S N -0.671 115.136 115.700 0.177 0.000 2.575 300 S HA 0.022 4.492 4.470 0.001 0.000 0.215 300 S C 1.231 175.885 174.600 0.090 0.000 0.966 300 S CA 0.488 58.770 58.200 0.136 0.000 0.911 300 S CB 0.008 63.302 63.200 0.157 0.000 0.780 300 S HN 0.698 nan 8.310 nan 0.000 0.514 301 D N 0.733 121.178 120.400 0.075 0.000 2.340 301 D HA 0.222 4.862 4.640 0.001 0.000 0.220 301 D C 1.351 177.672 176.300 0.035 0.000 1.039 301 D CA 0.751 54.797 54.000 0.076 0.000 0.866 301 D CB -0.023 40.868 40.800 0.151 0.000 0.913 301 D HN 0.407 nan 8.370 nan 0.000 0.523 302 G N 0.444 109.264 108.800 0.033 0.000 2.229 302 G HA2 -0.250 3.710 3.960 0.001 0.000 0.189 302 G HA3 -0.250 3.710 3.960 0.001 0.000 0.189 302 G C 0.767 175.681 174.900 0.024 0.000 1.000 302 G CA 0.068 45.182 45.100 0.023 0.000 0.663 302 G HN 0.400 nan 8.290 nan 0.000 0.493 303 N N 0.458 119.168 118.700 0.018 0.000 2.204 303 N HA 0.383 5.123 4.740 0.001 0.000 0.219 303 N C 1.485 177.017 175.510 0.037 0.000 1.151 303 N CA 1.004 54.066 53.050 0.020 0.000 0.867 303 N CB 0.431 38.914 38.487 -0.007 0.000 1.043 303 N HN 1.098 nan 8.380 nan 0.000 0.516 304 G N 1.744 110.582 108.800 0.064 0.000 2.581 304 G HA2 -0.344 3.616 3.960 0.001 0.000 0.291 304 G HA3 -0.344 3.616 3.960 0.001 0.000 0.291 304 G C 0.549 175.388 174.900 -0.102 0.000 1.277 304 G CA 0.206 45.366 45.100 0.100 0.000 0.959 304 G HN 0.275 nan 8.290 nan 0.000 0.554 305 M N 1.427 120.724 119.600 -0.505 0.000 2.659 305 M HA 0.042 4.522 4.480 0.001 0.000 0.243 305 M C 1.886 178.060 176.300 -0.210 0.000 1.111 305 M CA 0.364 55.211 55.300 -0.755 0.000 1.070 305 M CB -0.325 30.890 32.600 -2.310 0.000 1.525 305 M HN 0.458 nan 8.290 nan 0.000 0.517 306 N N 1.033 119.748 118.700 0.025 0.000 2.520 306 N HA -0.041 4.699 4.740 0.001 0.000 0.185 306 N C 1.556 177.115 175.510 0.081 0.000 1.068 306 N CA 0.799 53.983 53.050 0.222 0.000 0.911 306 N CB 0.044 38.650 38.487 0.198 0.000 0.961 306 N HN 0.346 nan 8.380 nan 0.000 0.446 307 A N -0.030 122.739 122.820 -0.086 0.000 2.121 307 A HA -0.089 4.231 4.320 0.001 0.000 0.218 307 A C 0.548 177.879 177.584 -0.423 0.000 1.154 307 A CA 0.417 52.259 52.037 -0.326 0.000 0.679 307 A CB -0.154 18.451 19.000 -0.659 0.000 0.795 307 A HN 0.268 nan 8.150 nan 0.000 0.458 308 W N -0.027 121.267 121.300 -0.010 0.000 2.291 308 W HA 0.380 5.043 4.660 0.005 0.000 0.312 308 W C 0.604 177.183 176.519 0.100 0.000 1.061 308 W CA -0.897 56.466 57.345 0.031 0.000 1.296 308 W CB 1.209 30.667 29.460 -0.003 0.000 1.223 308 W HN -0.049 nan 8.180 nan 0.000 0.421 309 V N 3.740 123.781 119.914 0.211 0.000 2.332 309 V HA -0.344 3.777 4.120 0.001 0.000 0.248 309 V C 2.278 178.456 176.094 0.139 0.000 1.055 309 V CA 2.757 65.142 62.300 0.143 0.000 1.038 309 V CB -1.021 30.853 31.823 0.085 0.000 0.651 309 V HN 0.704 nan 8.190 nan 0.000 0.450 310 A N -1.092 121.832 122.820 0.174 0.000 1.933 310 A HA -0.274 4.047 4.320 0.001 0.000 0.218 310 A C 1.944 179.579 177.584 0.086 0.000 1.175 310 A CA 1.861 53.963 52.037 0.107 0.000 0.628 310 A CB -0.875 18.216 19.000 0.151 0.000 0.814 310 A HN 0.739 nan 8.150 nan 0.000 0.444 311 W N 1.732 123.045 121.300 0.022 0.000 2.355 311 W HA -0.271 4.389 4.660 -0.001 0.000 0.309 311 W C 2.544 179.038 176.519 -0.042 0.000 1.206 311 W CA 2.493 59.809 57.345 -0.048 0.000 1.284 311 W CB -0.131 29.271 29.460 -0.096 0.000 1.145 311 W HN 0.424 nan 8.180 nan 0.000 0.502 312 R N -0.157 120.393 120.500 0.083 0.000 2.189 312 R HA -0.058 4.283 4.340 0.001 0.000 0.223 312 R C 1.431 177.591 176.300 -0.232 0.000 1.092 312 R CA 1.654 57.669 56.100 -0.141 0.000 0.989 312 R CB -0.873 29.509 30.300 0.137 0.000 0.876 312 R HN 0.175 nan 8.270 nan 0.000 0.457 313 N N 0.457 119.053 118.700 -0.174 0.000 2.415 313 N HA 0.048 4.789 4.740 0.001 0.000 0.174 313 N C 1.156 176.502 175.510 -0.274 0.000 1.048 313 N CA 0.671 53.610 53.050 -0.185 0.000 0.895 313 N CB 0.335 38.747 38.487 -0.124 0.000 1.036 313 N HN 0.354 nan 8.380 nan 0.000 0.449 314 R N -1.304 118.981 120.500 -0.359 0.000 2.453 314 R HA 0.327 4.667 4.340 0.001 0.000 0.233 314 R C 1.048 177.116 176.300 -0.388 0.000 0.895 314 R CA 0.135 55.945 56.100 -0.485 0.000 1.028 314 R CB 0.481 30.228 30.300 -0.922 0.000 1.255 314 R HN 0.125 nan 8.270 nan 0.000 0.571 315 c N 0.710 119.046 118.600 -0.440 0.000 2.478 315 c HA 0.187 4.757 4.570 0.001 0.000 0.397 315 c C 1.107 174.859 174.090 -0.564 0.000 1.360 315 c CA -0.486 55.600 56.329 -0.404 0.000 2.191 315 c CB 0.103 42.363 42.510 -0.417 0.000 2.654 315 c HN 0.264 nan 8.230 nan 0.000 0.548 316 K N 1.248 121.036 120.400 -1.021 0.000 2.511 316 K HA 0.304 4.624 4.320 0.001 0.000 0.280 316 K C 1.137 177.520 176.600 -0.362 0.000 1.008 316 K CA 1.289 57.059 56.287 -0.862 0.000 1.050 316 K CB -0.136 31.743 32.500 -1.034 0.000 0.889 316 K HN 0.636 nan 8.250 nan 0.000 0.484 317 G N 2.380 111.068 108.800 -0.187 0.000 2.159 317 G HA2 -0.294 3.666 3.960 0.001 0.000 0.256 317 G HA3 -0.294 3.666 3.960 0.001 0.000 0.256 317 G C 0.153 175.022 174.900 -0.052 0.000 0.977 317 G CA 0.705 45.752 45.100 -0.089 0.000 0.652 317 G HN 0.871 nan 8.290 nan 0.000 0.531 318 T N -2.433 112.096 114.554 -0.042 0.000 2.923 318 T HA 0.558 4.908 4.350 0.001 0.000 0.281 318 T C -0.183 174.556 174.700 0.065 0.000 0.995 318 T CA 0.156 62.266 62.100 0.017 0.000 0.985 318 T CB 2.102 70.999 68.868 0.048 0.000 1.114 318 T HN 0.068 nan 8.240 nan 0.000 0.548 319 D N 1.327 121.771 120.400 0.074 0.000 2.470 319 D HA 0.134 4.774 4.640 0.001 0.000 0.226 319 D C 1.551 177.941 176.300 0.149 0.000 1.196 319 D CA -0.555 53.494 54.000 0.082 0.000 0.979 319 D CB -0.121 40.701 40.800 0.038 0.000 1.059 319 D HN 0.505 nan 8.370 nan 0.000 0.515 320 V N 1.555 121.598 119.914 0.215 0.000 2.970 320 V HA -0.148 3.972 4.120 0.001 0.000 0.260 320 V C 2.029 178.331 176.094 0.346 0.000 1.100 320 V CA 1.119 63.646 62.300 0.379 0.000 1.122 320 V CB -0.844 31.175 31.823 0.327 0.000 0.721 320 V HN 0.432 nan 8.190 nan 0.000 0.483 321 Q N 0.891 120.809 119.800 0.197 0.000 2.291 321 Q HA -0.078 4.262 4.340 0.001 0.000 0.206 321 Q C 2.203 178.261 176.000 0.096 0.000 0.976 321 Q CA 1.572 57.464 55.803 0.148 0.000 0.875 321 Q CB -0.401 28.395 28.738 0.097 0.000 0.927 321 Q HN 0.761 nan 8.270 nan 0.000 0.450 322 A N -0.353 122.477 122.820 0.018 0.000 2.024 322 A HA -0.184 4.136 4.320 0.001 0.000 0.220 322 A C 1.284 178.741 177.584 -0.211 0.000 1.164 322 A CA 1.104 53.056 52.037 -0.142 0.000 0.643 322 A CB -0.969 17.870 19.000 -0.267 0.000 0.806 322 A HN 0.672 nan 8.150 nan 0.000 0.451 323 W N 0.034 121.382 121.300 0.080 0.000 2.525 323 W HA 0.064 4.722 4.660 -0.004 0.000 0.259 323 W C 1.619 178.183 176.519 0.074 0.000 1.253 323 W CA 0.878 58.278 57.345 0.092 0.000 1.262 323 W CB -0.128 29.403 29.460 0.119 0.000 1.122 323 W HN 0.517 nan 8.180 nan 0.000 0.607 324 I N -1.805 118.886 120.570 0.202 0.000 3.974 324 I HA 0.330 4.501 4.170 0.001 0.000 0.334 324 I C 1.041 177.199 176.117 0.069 0.000 1.437 324 I CA -0.639 60.743 61.300 0.136 0.000 1.113 324 I CB -0.371 37.710 38.000 0.135 0.000 1.063 324 I HN -0.296 nan 8.210 nan 0.000 0.400 325 R N 2.107 122.626 120.500 0.031 0.000 2.570 325 R HA 0.240 4.581 4.340 0.001 0.000 0.277 325 R C 1.301 177.605 176.300 0.007 0.000 1.039 325 R CA 1.430 57.532 56.100 0.003 0.000 1.065 325 R CB 0.298 30.575 30.300 -0.038 0.000 0.964 325 R HN 0.565 nan 8.270 nan 0.000 0.428 326 G N 2.437 111.242 108.800 0.008 0.000 2.189 326 G HA2 -0.357 3.604 3.960 0.001 0.000 0.267 326 G HA3 -0.357 3.604 3.960 0.001 0.000 0.267 326 G C 0.764 175.674 174.900 0.016 0.000 0.975 326 G CA 0.424 45.529 45.100 0.009 0.000 0.644 326 G HN 0.703 nan 8.290 nan 0.000 0.537 327 c N 0.256 118.871 118.600 0.025 0.000 2.485 327 c HA 0.282 4.853 4.570 0.001 0.000 0.277 327 c C 1.701 175.804 174.090 0.022 0.000 1.376 327 c CA 0.325 56.670 56.329 0.027 0.000 1.759 327 c CB -0.591 41.941 42.510 0.038 0.000 1.970 327 c HN 0.683 nan 8.230 nan 0.000 0.509 328 R N 0.571 121.084 120.500 0.022 0.000 3.092 328 R HA -0.173 4.167 4.340 0.001 0.000 0.245 328 R C -0.385 175.926 176.300 0.018 0.000 0.881 328 R CA 0.313 56.424 56.100 0.019 0.000 0.614 328 R CB -1.954 28.354 30.300 0.014 0.000 1.128 328 R HN 0.586 nan 8.270 nan 0.000 0.483 329 L N 0.000 121.237 121.223 0.023 0.000 2.949 329 L HA 0.000 4.340 4.340 0.001 0.000 0.249 329 L CA 0.000 54.852 54.840 0.020 0.000 0.813 329 L CB 0.000 42.074 42.059 0.025 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502