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 1n3e_1_B DATA FIRST_RESID 203 DATA SEQUENCE TKYNKEFLLY LAGFVDGDGS IIAQIKPNQS YKFKHQLSLT FQVTQKTQRR DATA SEQUENCE WFLDKLVDEI GVGYVRDRGS VSDYILSEIK PLHNFLTQLQ PFLKLKQKQA DATA SEQUENCE NLVLKIIEQL PSAKESPDKF LEVCTWVDQI AALNDSKTRK TTSETVRAVL DATA SEQUENCE D 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 203 T HA 0.000 nan 4.350 nan 0.000 0.228 203 T C 0.000 174.387 174.700 -0.522 0.000 1.109 203 T CA 0.000 61.931 62.100 -0.281 0.000 1.349 203 T CB 0.000 68.796 68.868 -0.119 0.000 0.612 204 K N 2.960 123.077 120.400 -0.472 0.000 2.367 204 K HA 0.656 4.976 4.320 -0.000 0.000 0.263 204 K C -0.951 175.420 176.600 -0.382 0.000 1.000 204 K CA -0.662 55.412 56.287 -0.354 0.000 0.891 204 K CB 0.655 33.075 32.500 -0.133 0.000 1.117 204 K HN 0.456 nan 8.250 nan 0.000 0.443 205 Y N 1.472 121.853 120.300 0.134 0.000 2.300 205 Y HA 0.076 4.626 4.550 -0.000 0.000 0.328 205 Y C 1.003 177.004 175.900 0.170 0.000 1.270 205 Y CA -0.567 57.644 58.100 0.186 0.000 1.352 205 Y CB 0.456 39.112 38.460 0.327 0.000 1.286 205 Y HN 0.551 nan 8.280 nan 0.000 0.536 206 N N 2.200 121.111 118.700 0.352 0.000 2.470 206 N HA -0.023 4.717 4.740 -0.000 0.000 0.268 206 N C 0.944 176.601 175.510 0.244 0.000 1.136 206 N CA -0.081 53.108 53.050 0.232 0.000 0.961 206 N CB 0.733 39.320 38.487 0.167 0.000 1.067 206 N HN 0.809 nan 8.380 nan 0.000 0.468 207 K N 3.323 123.810 120.400 0.145 0.000 2.059 207 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 207 K C 1.150 177.712 176.600 -0.064 0.000 1.050 207 K CA 1.843 58.158 56.287 0.047 0.000 0.927 207 K CB 0.075 32.596 32.500 0.037 0.000 0.714 207 K HN 0.569 nan 8.250 nan 0.000 0.447 208 E N -0.183 120.022 120.200 0.008 0.000 2.085 208 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 208 E C 1.614 178.252 176.600 0.062 0.000 0.994 208 E CA 1.540 57.943 56.400 0.003 0.000 0.801 208 E CB -0.292 29.432 29.700 0.040 0.000 0.743 208 E HN 0.398 nan 8.360 nan 0.000 0.453 209 F N 0.490 120.438 119.950 -0.003 0.000 2.134 209 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 209 F C 1.622 177.462 175.800 0.066 0.000 1.097 209 F CA 1.231 59.254 58.000 0.037 0.000 1.264 209 F CB -0.210 38.816 39.000 0.044 0.000 1.001 209 F HN -0.028 nan 8.300 nan 0.000 0.479 210 L N -0.412 120.698 121.223 -0.189 0.000 2.027 210 L HA -0.211 4.129 4.340 -0.000 0.000 0.206 210 L C 2.543 179.237 176.870 -0.293 0.000 1.074 210 L CA 1.130 55.817 54.840 -0.255 0.000 0.745 210 L CB -0.884 41.201 42.059 0.044 0.000 0.898 210 L HN 0.182 nan 8.230 nan 0.000 0.433 211 L N -1.325 119.615 121.223 -0.471 0.000 2.012 211 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 211 L C 2.634 179.413 176.870 -0.152 0.000 1.073 211 L CA 1.646 56.212 54.840 -0.456 0.000 0.748 211 L CB -0.597 41.186 42.059 -0.460 0.000 0.891 211 L HN 0.213 nan 8.230 nan 0.000 0.431 212 Y N -0.186 120.006 120.300 -0.180 0.000 2.163 212 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 212 Y C 2.331 178.200 175.900 -0.051 0.000 1.136 212 Y CA 1.560 59.616 58.100 -0.075 0.000 1.147 212 Y CB -0.128 38.314 38.460 -0.031 0.000 0.987 212 Y HN 0.048 nan 8.280 nan 0.000 0.509 213 L N 0.839 121.989 121.223 -0.123 0.000 2.131 213 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 213 L C 2.383 179.236 176.870 -0.029 0.000 1.092 213 L CA 1.940 56.699 54.840 -0.135 0.000 0.759 213 L CB -1.298 40.553 42.059 -0.346 0.000 0.903 213 L HN 0.322 nan 8.230 nan 0.000 0.435 214 A N -0.697 122.093 122.820 -0.051 0.000 1.933 214 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 214 A C 2.317 179.904 177.584 0.005 0.000 1.175 214 A CA 1.496 53.548 52.037 0.024 0.000 0.628 214 A CB -1.386 17.664 19.000 0.084 0.000 0.814 214 A HN 0.504 nan 8.150 nan 0.000 0.444 215 G N -1.958 106.804 108.800 -0.064 0.000 2.421 215 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 215 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 215 G C 1.406 176.254 174.900 -0.087 0.000 1.143 215 G CA 0.921 45.970 45.100 -0.086 0.000 0.784 215 G HN 0.443 nan 8.290 nan 0.000 0.541 216 F N 0.999 120.781 119.950 -0.279 0.000 2.206 216 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 216 F C 2.648 178.403 175.800 -0.075 0.000 1.090 216 F CA 0.863 58.739 58.000 -0.207 0.000 1.323 216 F CB 0.047 38.934 39.000 -0.188 0.000 1.028 216 F HN -0.009 nan 8.300 nan 0.000 0.492 217 V N -0.010 120.001 119.914 0.162 0.000 2.358 217 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 217 V C 1.932 178.030 176.094 0.007 0.000 1.047 217 V CA 2.118 64.499 62.300 0.135 0.000 1.035 217 V CB -0.610 31.388 31.823 0.292 0.000 0.658 217 V HN 0.233 nan 8.190 nan 0.000 0.452 218 D N 0.295 120.686 120.400 -0.014 0.000 2.218 218 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 218 D C 2.018 178.255 176.300 -0.104 0.000 0.976 218 D CA 1.439 55.413 54.000 -0.044 0.000 0.853 218 D CB -0.247 40.531 40.800 -0.037 0.000 0.939 218 D HN 0.486 nan 8.370 nan 0.000 0.481 219 G N 0.117 108.808 108.800 -0.181 0.000 2.572 219 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 219 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 219 G C 0.895 175.618 174.900 -0.295 0.000 1.246 219 G CA 0.326 45.266 45.100 -0.265 0.000 0.835 219 G HN 0.088 nan 8.290 nan 0.000 0.551 220 D N 0.493 120.634 120.400 -0.432 0.000 2.501 220 D HA 0.262 4.902 4.640 -0.000 0.000 0.224 220 D C 1.041 177.224 176.300 -0.195 0.000 1.202 220 D CA -0.021 53.779 54.000 -0.334 0.000 0.829 220 D CB 0.826 41.360 40.800 -0.443 0.000 1.023 220 D HN 0.270 nan 8.370 nan 0.000 0.499 221 G N -0.243 108.476 108.800 -0.135 0.000 2.557 221 G HA2 0.498 4.458 3.960 -0.000 0.000 0.302 221 G HA3 0.498 4.458 3.960 -0.000 0.000 0.302 221 G C -0.660 174.181 174.900 -0.098 0.000 1.311 221 G CA -0.408 44.633 45.100 -0.098 0.000 1.030 221 G HN 0.034 nan 8.290 nan 0.000 0.509 222 S N -1.251 114.372 115.700 -0.128 0.000 2.562 222 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 222 S C -1.209 173.374 174.600 -0.028 0.000 1.160 222 S CA -0.644 57.514 58.200 -0.070 0.000 0.933 222 S CB 0.797 63.948 63.200 -0.082 0.000 1.100 222 S HN 0.458 nan 8.310 nan 0.000 0.468 223 I N 5.522 126.121 120.570 0.049 0.000 2.354 223 I HA 0.493 4.663 4.170 -0.000 0.000 0.286 223 I C -0.695 175.459 176.117 0.062 0.000 1.007 223 I CA -0.485 60.885 61.300 0.116 0.000 1.167 223 I CB 1.228 39.318 38.000 0.150 0.000 1.320 223 I HN 0.526 nan 8.210 nan 0.000 0.458 224 I N 5.800 126.405 120.570 0.059 0.000 2.433 224 I HA 0.657 4.827 4.170 -0.000 0.000 0.292 224 I C -0.059 176.084 176.117 0.043 0.000 1.001 224 I CA -0.605 60.716 61.300 0.035 0.000 1.119 224 I CB 2.005 40.011 38.000 0.011 0.000 1.289 224 I HN 0.545 nan 8.210 nan 0.000 0.438 225 A N 6.311 129.150 122.820 0.032 0.000 2.343 225 A HA 0.773 5.093 4.320 -0.000 0.000 0.316 225 A C -0.828 176.760 177.584 0.008 0.000 1.104 225 A CA -0.517 51.538 52.037 0.029 0.000 0.768 225 A CB 1.162 20.183 19.000 0.036 0.000 1.213 225 A HN 0.744 nan 8.150 nan 0.000 0.456 226 Q N 1.622 121.424 119.800 0.004 0.000 2.372 226 Q HA 0.560 4.900 4.340 -0.000 0.000 0.273 226 Q C -1.348 174.641 176.000 -0.019 0.000 1.078 226 Q CA -0.556 55.243 55.803 -0.007 0.000 0.806 226 Q CB 2.706 31.447 28.738 0.005 0.000 1.332 226 Q HN 0.702 nan 8.270 nan 0.000 0.435 227 I N 2.381 122.933 120.570 -0.031 0.000 2.306 227 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 227 I C -0.419 175.717 176.117 0.033 0.000 1.036 227 I CA -0.442 60.840 61.300 -0.031 0.000 1.221 227 I CB 0.554 38.484 38.000 -0.116 0.000 1.385 227 I HN 0.276 nan 8.210 nan 0.000 0.472 228 K N 8.203 128.633 120.400 0.050 0.000 2.263 228 K HA 0.385 4.705 4.320 -0.000 0.000 0.272 228 K C -2.466 174.203 176.600 0.115 0.000 1.033 228 K CA -1.747 54.578 56.287 0.064 0.000 0.884 228 K CB 1.131 33.634 32.500 0.005 0.000 1.107 228 K HN 0.255 nan 8.250 nan 0.000 0.460 229 P HA -0.014 nan 4.420 nan 0.000 0.267 229 P C -0.873 176.451 177.300 0.041 0.000 1.205 229 P CA 0.051 63.215 63.100 0.106 0.000 0.765 229 P CB 0.507 32.283 31.700 0.127 0.000 0.828 230 N N 2.374 121.078 118.700 0.007 0.000 3.270 230 N HA 0.010 4.750 4.740 -0.000 0.000 0.227 230 N C 0.566 176.154 175.510 0.130 0.000 1.071 230 N CA -0.223 52.913 53.050 0.144 0.000 1.073 230 N CB 0.837 39.560 38.487 0.394 0.000 1.633 230 N HN 0.002 nan 8.380 nan 0.000 0.664 231 Q N 0.507 120.322 119.800 0.025 0.000 2.181 231 Q HA -0.004 4.336 4.340 -0.000 0.000 0.205 231 Q C 1.481 177.451 176.000 -0.049 0.000 0.980 231 Q CA 1.609 57.399 55.803 -0.023 0.000 0.862 231 Q CB -0.125 28.591 28.738 -0.036 0.000 0.905 231 Q HN 0.648 nan 8.270 nan 0.000 0.429 232 S N -0.953 114.692 115.700 -0.091 0.000 2.402 232 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 232 S C -0.086 174.304 174.600 -0.349 0.000 1.030 232 S CA 0.577 58.627 58.200 -0.250 0.000 1.003 232 S CB -0.142 62.834 63.200 -0.373 0.000 0.813 232 S HN 0.334 nan 8.310 nan 0.000 0.477 233 Y N 2.188 122.439 120.300 -0.082 0.000 2.301 233 Y HA 0.222 4.772 4.550 -0.000 0.000 0.328 233 Y C 1.485 177.275 175.900 -0.182 0.000 1.242 233 Y CA -0.405 57.635 58.100 -0.102 0.000 1.323 233 Y CB 0.538 38.967 38.460 -0.051 0.000 1.266 233 Y HN 0.138 nan 8.280 nan 0.000 0.527 234 K N 0.255 120.575 120.400 -0.133 0.000 2.044 234 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 234 K C 0.388 176.678 176.600 -0.518 0.000 1.049 234 K CA 2.044 58.089 56.287 -0.403 0.000 0.927 234 K CB -0.391 31.739 32.500 -0.617 0.000 0.713 234 K HN 0.491 nan 8.250 nan 0.000 0.443 235 F N 1.683 121.503 119.950 -0.216 0.000 2.713 235 F HA 0.313 4.840 4.527 -0.000 0.000 0.294 235 F C -0.167 175.543 175.800 -0.149 0.000 1.152 235 F CA -0.486 57.337 58.000 -0.294 0.000 1.385 235 F CB 0.455 38.980 39.000 -0.792 0.000 0.981 235 F HN -0.016 nan 8.300 nan 0.000 0.514 236 K N -0.475 119.921 120.400 -0.008 0.000 3.193 236 K HA -0.277 4.043 4.320 -0.000 0.000 0.294 236 K C -0.919 175.454 176.600 -0.378 0.000 1.185 236 K CA 0.911 57.120 56.287 -0.130 0.000 0.866 236 K CB -2.546 29.831 32.500 -0.206 0.000 1.227 236 K HN 0.542 nan 8.250 nan 0.000 0.467 237 H N -1.096 118.029 119.070 0.092 0.000 3.038 237 H HA 0.331 4.887 4.556 -0.000 0.000 0.362 237 H C -0.550 174.695 175.328 -0.139 0.000 1.167 237 H CA -0.771 55.299 56.048 0.036 0.000 1.197 237 H CB 1.730 31.619 29.762 0.212 0.000 1.840 237 H HN 0.160 nan 8.280 nan 0.000 0.540 238 Q N 3.372 122.999 119.800 -0.287 0.000 2.316 238 Q HA 0.436 4.776 4.340 -0.000 0.000 0.264 238 Q C -1.318 174.641 176.000 -0.067 0.000 0.987 238 Q CA -0.868 54.658 55.803 -0.462 0.000 0.852 238 Q CB 1.434 29.555 28.738 -1.027 0.000 1.287 238 Q HN 0.612 nan 8.270 nan 0.000 0.448 239 L N 2.665 123.918 121.223 0.049 0.000 2.319 239 L HA 0.361 4.701 4.340 -0.000 0.000 0.280 239 L C -0.123 176.761 176.870 0.024 0.000 1.099 239 L CA -0.184 54.675 54.840 0.030 0.000 0.828 239 L CB 1.577 43.658 42.059 0.036 0.000 1.150 239 L HN 0.627 nan 8.230 nan 0.000 0.442 240 S N 4.255 119.966 115.700 0.018 0.000 2.521 240 S HA 0.769 5.239 4.470 -0.000 0.000 0.295 240 S C -0.881 173.747 174.600 0.047 0.000 1.098 240 S CA -0.580 57.642 58.200 0.036 0.000 0.999 240 S CB 1.059 64.275 63.200 0.027 0.000 1.034 240 S HN 0.422 nan 8.310 nan 0.000 0.483 241 L N 3.213 124.477 121.223 0.068 0.000 2.386 241 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 241 L C -0.553 176.370 176.870 0.088 0.000 0.993 241 L CA -0.514 54.375 54.840 0.081 0.000 0.819 241 L CB 2.587 44.708 42.059 0.103 0.000 1.294 241 L HN 0.578 nan 8.230 nan 0.000 0.414 242 T N 1.866 116.472 114.554 0.087 0.000 2.971 242 T HA 0.423 4.773 4.350 -0.000 0.000 0.304 242 T C -1.260 173.517 174.700 0.128 0.000 1.038 242 T CA -0.408 61.739 62.100 0.078 0.000 1.007 242 T CB 1.552 70.426 68.868 0.011 0.000 1.055 242 T HN 0.290 nan 8.240 nan 0.000 0.451 243 F N 4.654 124.610 119.950 0.010 0.000 2.411 243 F HA 0.639 5.166 4.527 -0.000 0.000 0.352 243 F C -0.095 175.698 175.800 -0.013 0.000 1.123 243 F CA -0.583 57.449 58.000 0.054 0.000 1.044 243 F CB 0.955 40.042 39.000 0.144 0.000 1.135 243 F HN 0.612 nan 8.300 nan 0.000 0.461 244 Q N 4.768 124.121 119.800 -0.745 0.000 2.421 244 Q HA 0.771 5.111 4.340 -0.000 0.000 0.280 244 Q C -2.389 173.266 176.000 -0.574 0.000 1.085 244 Q CA -1.091 54.347 55.803 -0.609 0.000 0.807 244 Q CB 2.592 31.146 28.738 -0.307 0.000 1.405 244 Q HN 0.497 nan 8.270 nan 0.000 0.419 245 V N 1.844 121.596 119.914 -0.271 0.000 2.525 245 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 245 V C -0.609 175.498 176.094 0.022 0.000 1.034 245 V CA -0.458 61.811 62.300 -0.051 0.000 0.863 245 V CB 1.946 33.859 31.823 0.150 0.000 0.999 245 V HN 0.954 nan 8.190 nan 0.000 0.423 246 T N 4.314 118.872 114.554 0.007 0.000 2.902 246 T HA 0.750 5.100 4.350 -0.000 0.000 0.283 246 T C -0.667 174.057 174.700 0.040 0.000 1.009 246 T CA -0.482 61.619 62.100 0.002 0.000 1.051 246 T CB 1.650 70.492 68.868 -0.043 0.000 0.999 246 T HN 0.659 nan 8.240 nan 0.000 0.474 247 Q N 1.085 120.902 119.800 0.029 0.000 2.503 247 Q HA 0.290 4.630 4.340 -0.000 0.000 0.268 247 Q C -1.217 174.784 176.000 0.001 0.000 0.982 247 Q CA -0.689 55.124 55.803 0.017 0.000 0.907 247 Q CB 1.452 30.218 28.738 0.047 0.000 1.467 247 Q HN 0.605 nan 8.270 nan 0.000 0.394 248 K N 0.825 121.219 120.400 -0.011 0.000 2.561 248 K HA -0.000 4.320 4.320 -0.000 0.000 0.280 248 K C 0.114 176.722 176.600 0.013 0.000 0.975 248 K CA 1.086 57.373 56.287 0.000 0.000 1.024 248 K CB 0.457 32.957 32.500 -0.001 0.000 0.883 248 K HN 0.755 nan 8.250 nan 0.000 0.496 249 T N 3.382 117.952 114.554 0.027 0.000 2.929 249 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 249 T C 1.346 176.087 174.700 0.068 0.000 1.085 249 T CA 1.696 63.822 62.100 0.043 0.000 1.125 249 T CB -0.140 68.755 68.868 0.044 0.000 0.874 249 T HN 0.746 nan 8.240 nan 0.000 0.494 250 Q N 0.820 120.664 119.800 0.074 0.000 2.488 250 Q HA 0.075 4.415 4.340 -0.000 0.000 0.211 250 Q C 1.527 177.637 176.000 0.184 0.000 0.967 250 Q CA 0.845 56.720 55.803 0.120 0.000 0.926 250 Q CB -0.117 28.684 28.738 0.105 0.000 0.992 250 Q HN 0.276 nan 8.270 nan 0.000 0.506 251 R N 0.745 121.295 120.500 0.083 0.000 2.700 251 R HA 0.206 4.546 4.340 -0.000 0.000 0.377 251 R C 1.126 177.282 176.300 -0.240 0.000 1.130 251 R CA -0.143 55.912 56.100 -0.075 0.000 1.055 251 R CB 0.341 30.553 30.300 -0.148 0.000 1.387 251 R HN 0.266 nan 8.270 nan 0.000 0.580 252 R N 1.036 121.526 120.500 -0.016 0.000 2.189 252 R HA -0.088 4.252 4.340 -0.000 0.000 0.218 252 R C 1.689 177.999 176.300 0.017 0.000 1.074 252 R CA 1.150 57.255 56.100 0.008 0.000 0.991 252 R CB -0.194 30.152 30.300 0.077 0.000 0.883 252 R HN 0.425 nan 8.270 nan 0.000 0.457 253 W N -0.135 121.232 121.300 0.113 0.000 2.342 253 W HA -0.211 4.449 4.660 -0.000 0.000 0.297 253 W C 1.328 177.901 176.519 0.090 0.000 1.213 253 W CA 0.300 57.695 57.345 0.083 0.000 1.251 253 W CB -1.163 28.340 29.460 0.072 0.000 1.136 253 W HN 0.054 nan 8.180 nan 0.000 0.526 254 F N 2.095 121.414 119.950 -1.052 0.000 2.171 254 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 254 F C 2.366 177.918 175.800 -0.414 0.000 1.090 254 F CA 2.034 59.421 58.000 -1.021 0.000 1.293 254 F CB -0.459 37.722 39.000 -1.365 0.000 1.013 254 F HN -0.259 nan 8.300 nan 0.000 0.486 255 L N -0.422 120.721 121.223 -0.133 0.000 2.109 255 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 255 L C 2.061 178.876 176.870 -0.093 0.000 1.086 255 L CA 1.000 55.795 54.840 -0.076 0.000 0.760 255 L CB -0.817 41.282 42.059 0.067 0.000 0.910 255 L HN 0.034 nan 8.230 nan 0.000 0.437 256 D N 0.394 120.781 120.400 -0.023 0.000 2.144 256 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 256 D C 2.122 178.396 176.300 -0.044 0.000 0.984 256 D CA 1.000 55.014 54.000 0.023 0.000 0.834 256 D CB -0.072 40.782 40.800 0.090 0.000 0.955 256 D HN 0.185 nan 8.370 nan 0.000 0.465 257 K N 1.065 121.405 120.400 -0.101 0.000 2.148 257 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 257 K C 2.212 178.655 176.600 -0.261 0.000 1.050 257 K CA 0.381 56.579 56.287 -0.148 0.000 0.942 257 K CB -0.163 32.256 32.500 -0.134 0.000 0.724 257 K HN 0.203 nan 8.250 nan 0.000 0.446 258 L N 0.584 121.582 121.223 -0.375 0.000 2.056 258 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 258 L C 2.484 179.107 176.870 -0.411 0.000 1.078 258 L CA 0.666 55.231 54.840 -0.458 0.000 0.749 258 L CB -0.398 41.223 42.059 -0.731 0.000 0.901 258 L HN -0.072 nan 8.230 nan 0.000 0.433 259 V N 0.057 119.823 119.914 -0.247 0.000 2.392 259 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 259 V C 2.077 178.156 176.094 -0.026 0.000 1.059 259 V CA 1.935 64.228 62.300 -0.011 0.000 1.051 259 V CB -0.534 31.360 31.823 0.119 0.000 0.658 259 V HN 0.455 nan 8.190 nan 0.000 0.455 260 D N -0.404 119.954 120.400 -0.071 0.000 2.117 260 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 260 D C 2.273 178.511 176.300 -0.104 0.000 0.982 260 D CA 1.154 55.115 54.000 -0.065 0.000 0.828 260 D CB -0.136 40.622 40.800 -0.071 0.000 0.967 260 D HN 0.542 nan 8.370 nan 0.000 0.464 261 E N 0.161 120.239 120.200 -0.204 0.000 2.076 261 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 261 E C 2.376 178.916 176.600 -0.100 0.000 0.979 261 E CA 0.330 56.552 56.400 -0.297 0.000 0.807 261 E CB 0.090 29.331 29.700 -0.765 0.000 0.761 261 E HN 0.304 nan 8.360 nan 0.000 0.454 262 I N 0.419 120.935 120.570 -0.090 0.000 2.439 262 I HA -0.083 4.087 4.170 -0.000 0.000 0.251 262 I C 1.643 177.886 176.117 0.210 0.000 1.139 262 I CA 0.909 62.232 61.300 0.038 0.000 1.438 262 I CB -0.277 37.584 38.000 -0.231 0.000 1.085 262 I HN 0.238 nan 8.210 nan 0.000 0.427 263 G N 1.272 110.132 108.800 0.101 0.000 2.153 263 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 263 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 263 G C 0.033 175.012 174.900 0.131 0.000 0.994 263 G CA 0.375 45.540 45.100 0.108 0.000 0.698 263 G HN 0.356 nan 8.290 nan 0.000 0.521 264 V N -1.713 118.297 119.914 0.160 0.000 3.282 264 V HA 0.877 4.997 4.120 -0.000 0.000 0.295 264 V C 0.628 176.867 176.094 0.243 0.000 1.451 264 V CA 1.234 63.640 62.300 0.177 0.000 1.062 264 V CB 1.716 33.641 31.823 0.170 0.000 1.128 264 V HN 2.427 nan 8.190 nan 0.000 0.456 265 G N 1.948 110.877 108.800 0.216 0.000 2.728 265 G HA2 0.211 4.171 3.960 -0.000 0.000 0.294 265 G HA3 0.211 4.171 3.960 -0.000 0.000 0.294 265 G C -1.280 173.774 174.900 0.257 0.000 1.342 265 G CA 0.650 45.834 45.100 0.140 0.000 0.866 265 G HN 2.473 nan 8.290 nan 0.000 0.534 266 Y N -4.469 115.788 120.300 -0.072 0.000 2.750 266 Y HA 0.716 5.266 4.550 -0.000 0.000 0.335 266 Y C -0.656 175.241 175.900 -0.006 0.000 1.252 266 Y CA -1.252 56.860 58.100 0.021 0.000 1.064 266 Y CB 0.696 39.155 38.460 -0.002 0.000 1.321 266 Y HN 0.985 nan 8.280 nan 0.000 0.451 267 V N 2.736 122.742 119.914 0.154 0.000 2.417 267 V HA 0.688 4.808 4.120 -0.000 0.000 0.291 267 V C -0.539 175.645 176.094 0.151 0.000 1.024 267 V CA -0.633 61.707 62.300 0.066 0.000 0.861 267 V CB 1.298 33.194 31.823 0.121 0.000 0.985 267 V HN 0.845 nan 8.190 nan 0.000 0.436 268 R N 2.490 123.022 120.500 0.053 0.000 2.711 268 R HA 0.704 5.044 4.340 -0.000 0.000 0.284 268 R C -1.185 175.153 176.300 0.064 0.000 0.968 268 R CA -0.646 55.528 56.100 0.123 0.000 0.924 268 R CB 1.338 31.728 30.300 0.151 0.000 1.162 268 R HN 0.449 nan 8.270 nan 0.000 0.465 269 D N 1.982 122.424 120.400 0.070 0.000 2.217 269 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 269 D C -0.381 175.943 176.300 0.039 0.000 1.054 269 D CA -0.418 53.611 54.000 0.050 0.000 0.838 269 D CB 1.576 42.408 40.800 0.052 0.000 1.162 269 D HN 0.707 nan 8.370 nan 0.000 0.472 270 R N 1.673 122.189 120.500 0.028 0.000 2.738 270 R HA 0.542 4.882 4.340 -0.000 0.000 0.280 270 R C 0.710 177.021 176.300 0.018 0.000 1.456 270 R CA -0.698 55.415 56.100 0.022 0.000 1.612 270 R CB 0.304 30.612 30.300 0.014 0.000 1.286 270 R HN 0.520 nan 8.270 nan 0.000 0.660 271 G N 1.522 110.335 108.800 0.022 0.000 2.552 271 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.267 271 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.267 271 G C 0.732 175.645 174.900 0.021 0.000 1.174 271 G CA 0.276 45.388 45.100 0.020 0.000 0.955 271 G HN 0.710 nan 8.290 nan 0.000 0.546 272 S N -0.293 115.417 115.700 0.017 0.000 2.607 272 S HA 0.510 4.980 4.470 -0.000 0.000 0.224 272 S C 0.700 175.309 174.600 0.016 0.000 0.969 272 S CA 1.263 59.473 58.200 0.018 0.000 0.927 272 S CB 0.234 63.441 63.200 0.013 0.000 0.772 272 S HN 1.461 nan 8.310 nan 0.000 0.533 273 V N 0.444 120.366 119.914 0.014 0.000 3.078 273 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 273 V C -0.475 175.627 176.094 0.014 0.000 1.138 273 V CA -0.655 61.651 62.300 0.010 0.000 1.007 273 V CB 2.404 34.226 31.823 -0.001 0.000 1.045 273 V HN 0.377 nan 8.190 nan 0.000 0.432 274 S N 0.888 116.597 115.700 0.015 0.000 2.661 274 S HA 0.690 5.160 4.470 -0.000 0.000 0.285 274 S C -1.836 172.767 174.600 0.006 0.000 1.138 274 S CA -0.889 57.321 58.200 0.018 0.000 0.855 274 S CB 2.108 65.329 63.200 0.035 0.000 1.136 274 S HN 0.795 nan 8.310 nan 0.000 0.484 275 D N 0.819 121.211 120.400 -0.012 0.000 2.964 275 D HA 0.187 4.827 4.640 -0.000 0.000 0.234 275 D C -1.623 174.624 176.300 -0.089 0.000 1.223 275 D CA -0.334 53.637 54.000 -0.048 0.000 0.889 275 D CB 2.004 42.742 40.800 -0.104 0.000 1.609 275 D HN 0.528 nan 8.370 nan 0.000 0.523 276 Y N 2.286 122.498 120.300 -0.147 0.000 2.359 276 Y HA 0.365 4.915 4.550 -0.000 0.000 0.334 276 Y C -1.143 174.582 175.900 -0.292 0.000 1.058 276 Y CA -0.085 57.899 58.100 -0.193 0.000 1.244 276 Y CB 0.393 38.779 38.460 -0.123 0.000 1.187 276 Y HN 0.226 nan 8.280 nan 0.000 0.510 277 I N 7.542 127.341 120.570 -1.286 0.000 2.465 277 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 277 I C -1.273 174.252 176.117 -0.986 0.000 1.014 277 I CA -1.447 59.228 61.300 -1.042 0.000 1.093 277 I CB 1.700 39.117 38.000 -0.972 0.000 1.267 277 I HN 0.695 nan 8.210 nan 0.000 0.431 278 L N 5.702 126.642 121.223 -0.470 0.000 2.457 278 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 278 L C -0.049 176.841 176.870 0.034 0.000 0.979 278 L CA 0.180 54.935 54.840 -0.141 0.000 0.857 278 L CB 1.723 43.820 42.059 0.064 0.000 1.213 278 L HN 0.617 nan 8.230 nan 0.000 0.418 279 S N 1.561 117.298 115.700 0.062 0.000 2.549 279 S HA 0.160 4.630 4.470 -0.000 0.000 0.225 279 S C 0.319 174.990 174.600 0.117 0.000 1.039 279 S CA -0.284 57.974 58.200 0.098 0.000 0.942 279 S CB 0.428 63.683 63.200 0.093 0.000 0.881 279 S HN 0.600 nan 8.310 nan 0.000 0.503 280 E N 1.675 121.949 120.200 0.123 0.000 2.498 280 E HA -0.002 4.348 4.350 -0.000 0.000 0.252 280 E C 0.622 177.302 176.600 0.132 0.000 1.025 280 E CA -0.227 56.246 56.400 0.121 0.000 0.938 280 E CB 0.359 30.131 29.700 0.119 0.000 0.947 280 E HN 0.125 nan 8.360 nan 0.000 0.478 281 I N 4.978 125.622 120.570 0.125 0.000 2.113 281 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 281 I C 2.283 178.492 176.117 0.155 0.000 1.064 281 I CA 1.777 63.159 61.300 0.136 0.000 1.320 281 I CB -0.389 37.679 38.000 0.113 0.000 1.028 281 I HN 0.447 nan 8.210 nan 0.000 0.406 282 K N 1.063 121.539 120.400 0.127 0.000 1.985 282 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 282 K C -0.729 175.978 176.600 0.178 0.000 1.047 282 K CA 1.991 58.354 56.287 0.127 0.000 0.932 282 K CB -1.636 30.919 32.500 0.091 0.000 0.716 282 K HN 0.229 nan 8.250 nan 0.000 0.439 283 P HA -0.120 nan 4.420 nan 0.000 0.221 283 P C 1.390 178.838 177.300 0.248 0.000 1.150 283 P CA 0.869 64.093 63.100 0.206 0.000 0.800 283 P CB 0.030 31.838 31.700 0.181 0.000 0.787 284 L N -0.419 120.938 121.223 0.223 0.000 2.109 284 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 284 L C 2.657 179.660 176.870 0.221 0.000 1.086 284 L CA 1.771 56.752 54.840 0.234 0.000 0.760 284 L CB -1.532 40.649 42.059 0.203 0.000 0.910 284 L HN -0.020 nan 8.230 nan 0.000 0.437 285 H N -0.476 118.674 119.070 0.133 0.000 2.321 285 H HA -0.189 4.367 4.556 -0.000 0.000 0.300 285 H C 2.011 177.393 175.328 0.090 0.000 1.087 285 H CA 1.958 58.062 56.048 0.092 0.000 1.319 285 H CB 0.016 29.824 29.762 0.078 0.000 1.379 285 H HN 0.499 nan 8.280 nan 0.000 0.501 286 N N 0.182 119.042 118.700 0.266 0.000 2.043 286 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 286 N C 2.038 177.666 175.510 0.197 0.000 1.037 286 N CA 1.735 54.921 53.050 0.227 0.000 0.851 286 N CB -0.778 37.859 38.487 0.250 0.000 1.027 286 N HN 0.270 nan 8.380 nan 0.000 0.422 287 F N 0.974 120.996 119.950 0.121 0.000 2.069 287 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 287 F C 1.962 177.691 175.800 -0.118 0.000 1.113 287 F CA 1.338 59.359 58.000 0.034 0.000 1.214 287 F CB -0.559 38.375 39.000 -0.109 0.000 0.978 287 F HN 0.094 nan 8.300 nan 0.000 0.474 288 L N -0.376 120.638 121.223 -0.347 0.000 2.127 288 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 288 L C 2.303 178.928 176.870 -0.408 0.000 1.089 288 L CA 1.727 56.288 54.840 -0.465 0.000 0.757 288 L CB -1.096 40.830 42.059 -0.221 0.000 0.899 288 L HN 0.219 nan 8.230 nan 0.000 0.434 289 T N -0.917 113.432 114.554 -0.341 0.000 2.746 289 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 289 T C 1.850 176.407 174.700 -0.237 0.000 1.039 289 T CA 1.300 63.231 62.100 -0.282 0.000 1.142 289 T CB -0.100 68.635 68.868 -0.222 0.000 0.866 289 T HN 0.438 nan 8.240 nan 0.000 0.444 290 Q N -0.109 119.568 119.800 -0.205 0.000 2.269 290 Q HA 0.171 4.511 4.340 -0.000 0.000 0.201 290 Q C 2.150 178.022 176.000 -0.212 0.000 0.946 290 Q CA 0.558 56.283 55.803 -0.129 0.000 0.877 290 Q CB -0.104 28.678 28.738 0.074 0.000 0.963 290 Q HN 0.328 nan 8.270 nan 0.000 0.472 291 L N 0.602 121.561 121.223 -0.439 0.000 2.209 291 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 291 L C 2.393 179.087 176.870 -0.294 0.000 1.094 291 L CA 1.198 55.800 54.840 -0.396 0.000 0.790 291 L CB -0.262 41.292 42.059 -0.843 0.000 0.932 291 L HN 0.122 nan 8.230 nan 0.000 0.447 292 Q N 0.647 120.241 119.800 -0.342 0.000 2.156 292 Q HA -0.218 4.122 4.340 -0.000 0.000 0.211 292 Q C -0.591 175.224 176.000 -0.307 0.000 0.995 292 Q CA 2.695 58.332 55.803 -0.276 0.000 0.877 292 Q CB -1.492 27.092 28.738 -0.256 0.000 0.920 292 Q HN 0.363 nan 8.270 nan 0.000 0.416 293 P HA -0.074 nan 4.420 nan 0.000 0.225 293 P C 0.340 177.281 177.300 -0.598 0.000 1.148 293 P CA 1.004 63.745 63.100 -0.598 0.000 0.779 293 P CB -0.225 30.992 31.700 -0.804 0.000 0.780 294 F N -1.986 117.912 119.950 -0.086 0.000 2.731 294 F HA 0.206 4.733 4.527 -0.000 0.000 0.298 294 F C 1.144 176.904 175.800 -0.066 0.000 1.106 294 F CA -0.533 57.425 58.000 -0.069 0.000 1.329 294 F CB -0.808 38.148 39.000 -0.072 0.000 1.100 294 F HN -0.246 nan 8.300 nan 0.000 0.592 295 L N 1.069 122.310 121.223 0.030 0.000 2.439 295 L HA 0.122 4.462 4.340 -0.000 0.000 0.269 295 L C 1.215 178.084 176.870 -0.001 0.000 1.179 295 L CA 0.281 55.129 54.840 0.013 0.000 0.828 295 L CB 0.817 42.864 42.059 -0.019 0.000 1.106 295 L HN 0.094 nan 8.230 nan 0.000 0.467 296 K N 2.098 122.499 120.400 0.001 0.000 2.424 296 K HA 0.232 4.552 4.320 -0.000 0.000 0.198 296 K C 1.370 177.960 176.600 -0.016 0.000 1.190 296 K CA 0.232 56.514 56.287 -0.008 0.000 0.935 296 K CB 0.528 33.027 32.500 -0.002 0.000 1.087 296 K HN 0.497 nan 8.250 nan 0.000 0.524 297 L N 0.422 121.636 121.223 -0.015 0.000 2.470 297 L HA 0.138 4.478 4.340 -0.000 0.000 0.219 297 L C 1.107 177.967 176.870 -0.016 0.000 1.071 297 L CA 0.628 55.456 54.840 -0.020 0.000 0.850 297 L CB 0.241 42.285 42.059 -0.026 0.000 1.040 297 L HN -0.048 nan 8.230 nan 0.000 0.475 298 K N -0.275 120.120 120.400 -0.007 0.000 2.455 298 K HA 0.089 4.409 4.320 -0.000 0.000 0.206 298 K C 1.324 177.918 176.600 -0.009 0.000 1.027 298 K CA -0.142 56.146 56.287 0.001 0.000 1.113 298 K CB 0.723 33.239 32.500 0.027 0.000 0.850 298 K HN 0.108 nan 8.250 nan 0.000 0.503 299 Q N 1.783 121.567 119.800 -0.027 0.000 2.084 299 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 299 Q C 1.355 177.320 176.000 -0.058 0.000 0.978 299 Q CA 1.627 57.398 55.803 -0.052 0.000 0.844 299 Q CB 0.263 28.964 28.738 -0.061 0.000 0.898 299 Q HN 0.188 nan 8.270 nan 0.000 0.426 300 K N 0.008 120.378 120.400 -0.050 0.000 2.026 300 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 300 K C 2.220 178.791 176.600 -0.049 0.000 1.048 300 K CA 1.533 57.785 56.287 -0.057 0.000 0.929 300 K CB -0.070 32.399 32.500 -0.051 0.000 0.713 300 K HN 0.360 nan 8.250 nan 0.000 0.439 301 Q N 0.543 120.328 119.800 -0.026 0.000 2.226 301 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 301 Q C 1.994 177.991 176.000 -0.004 0.000 0.975 301 Q CA 1.544 57.342 55.803 -0.008 0.000 0.866 301 Q CB -0.429 28.316 28.738 0.012 0.000 0.915 301 Q HN 0.263 nan 8.270 nan 0.000 0.440 302 A N 2.083 124.894 122.820 -0.015 0.000 1.898 302 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 302 A C 1.979 179.524 177.584 -0.065 0.000 1.181 302 A CA 1.427 53.446 52.037 -0.030 0.000 0.620 302 A CB -0.442 18.521 19.000 -0.060 0.000 0.819 302 A HN 0.333 nan 8.150 nan 0.000 0.442 303 N N 0.276 118.926 118.700 -0.084 0.000 2.084 303 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 303 N C 1.704 177.154 175.510 -0.099 0.000 1.030 303 N CA 1.423 54.410 53.050 -0.105 0.000 0.849 303 N CB -0.563 37.854 38.487 -0.118 0.000 1.012 303 N HN 0.483 nan 8.380 nan 0.000 0.423 304 L N 0.595 121.763 121.223 -0.093 0.000 2.081 304 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 304 L C 2.281 179.150 176.870 -0.002 0.000 1.080 304 L CA 0.813 55.599 54.840 -0.090 0.000 0.754 304 L CB -0.423 41.604 42.059 -0.054 0.000 0.893 304 L HN -0.017 nan 8.230 nan 0.000 0.433 305 V N -0.687 119.240 119.914 0.021 0.000 2.358 305 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 305 V C 2.389 178.529 176.094 0.076 0.000 1.047 305 V CA 1.224 63.564 62.300 0.067 0.000 1.035 305 V CB -0.368 31.497 31.823 0.071 0.000 0.658 305 V HN 0.245 nan 8.190 nan 0.000 0.452 306 L N 0.260 121.493 121.223 0.017 0.000 2.012 306 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 306 L C 2.405 179.342 176.870 0.112 0.000 1.073 306 L CA 2.009 56.867 54.840 0.030 0.000 0.748 306 L CB -1.206 40.789 42.059 -0.107 0.000 0.891 306 L HN 0.363 nan 8.230 nan 0.000 0.431 307 K N -0.469 119.946 120.400 0.026 0.000 2.147 307 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 307 K C 2.145 178.858 176.600 0.188 0.000 1.049 307 K CA 1.169 57.457 56.287 0.003 0.000 0.936 307 K CB -0.043 32.305 32.500 -0.254 0.000 0.722 307 K HN 0.268 nan 8.250 nan 0.000 0.446 308 I N 0.864 121.583 120.570 0.249 0.000 2.202 308 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 308 I C 2.206 178.456 176.117 0.222 0.000 1.091 308 I CA 1.032 62.535 61.300 0.338 0.000 1.368 308 I CB -0.164 37.985 38.000 0.249 0.000 1.058 308 I HN 0.167 nan 8.210 nan 0.000 0.410 309 I N 0.698 121.384 120.570 0.193 0.000 2.208 309 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 309 I C 2.330 178.527 176.117 0.132 0.000 1.097 309 I CA 1.613 63.017 61.300 0.173 0.000 1.363 309 I CB -0.385 37.762 38.000 0.244 0.000 1.051 309 I HN 0.237 nan 8.210 nan 0.000 0.413 310 E N 0.007 120.293 120.200 0.145 0.000 2.204 310 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 310 E C 1.921 178.584 176.600 0.106 0.000 0.990 310 E CA 0.847 57.298 56.400 0.084 0.000 0.821 310 E CB 0.050 29.811 29.700 0.101 0.000 0.750 310 E HN 0.295 nan 8.360 nan 0.000 0.477 311 Q N -0.115 119.785 119.800 0.166 0.000 2.392 311 Q HA 0.114 4.454 4.340 -0.000 0.000 0.203 311 Q C 1.570 177.636 176.000 0.111 0.000 0.917 311 Q CA 0.136 56.040 55.803 0.169 0.000 0.939 311 Q CB 0.240 29.161 28.738 0.305 0.000 1.063 311 Q HN 0.272 nan 8.270 nan 0.000 0.516 312 L N 0.457 121.745 121.223 0.108 0.000 2.042 312 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 312 L C -0.719 176.218 176.870 0.111 0.000 1.076 312 L CA 1.357 56.260 54.840 0.106 0.000 0.749 312 L CB -1.511 40.614 42.059 0.109 0.000 0.893 312 L HN 0.211 nan 8.230 nan 0.000 0.432 313 P HA -0.183 nan 4.420 nan 0.000 0.214 313 P C 1.717 179.073 177.300 0.093 0.000 1.163 313 P CA 1.971 65.122 63.100 0.084 0.000 0.889 313 P CB -0.067 31.671 31.700 0.062 0.000 0.790 314 S N -1.177 114.574 115.700 0.084 0.000 2.555 314 S HA 0.090 4.560 4.470 -0.000 0.000 0.230 314 S C 1.852 176.509 174.600 0.094 0.000 0.978 314 S CA 0.725 58.973 58.200 0.081 0.000 0.934 314 S CB -0.983 62.256 63.200 0.065 0.000 0.766 314 S HN 0.109 nan 8.310 nan 0.000 0.533 315 A N 1.593 124.482 122.820 0.114 0.000 2.208 315 A HA 0.207 4.527 4.320 -0.000 0.000 0.209 315 A C 2.077 179.850 177.584 0.314 0.000 1.161 315 A CA 0.197 52.324 52.037 0.150 0.000 0.782 315 A CB -0.136 18.926 19.000 0.103 0.000 0.816 315 A HN 0.398 nan 8.150 nan 0.000 0.477 316 K N 0.004 120.572 120.400 0.280 0.000 2.262 316 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 316 K C 1.303 178.103 176.600 0.333 0.000 1.049 316 K CA 0.738 57.228 56.287 0.338 0.000 0.979 316 K CB 0.087 32.697 32.500 0.184 0.000 0.773 316 K HN 0.609 nan 8.250 nan 0.000 0.474 317 E N 1.455 121.787 120.200 0.220 0.000 1.996 317 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 317 E C 0.862 177.603 176.600 0.234 0.000 1.002 317 E CA 1.254 57.757 56.400 0.171 0.000 0.840 317 E CB -0.039 29.725 29.700 0.107 0.000 0.786 317 E HN 0.170 nan 8.360 nan 0.000 0.469 318 S N 0.230 116.030 115.700 0.167 0.000 2.617 318 S HA 0.207 4.677 4.470 -0.000 0.000 0.283 318 S C -2.261 172.336 174.600 -0.006 0.000 1.189 318 S CA -1.437 56.842 58.200 0.131 0.000 1.036 318 S CB 1.731 64.963 63.200 0.054 0.000 1.014 318 S HN -0.187 nan 8.310 nan 0.000 0.522 319 P HA 0.061 nan 4.420 nan 0.000 0.221 319 P C 0.152 177.297 177.300 -0.257 0.000 1.150 319 P CA 0.922 63.771 63.100 -0.419 0.000 0.800 319 P CB -0.023 31.636 31.700 -0.068 0.000 0.787 320 D N -0.956 119.371 120.400 -0.121 0.000 2.162 320 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 320 D C 2.016 178.239 176.300 -0.128 0.000 0.967 320 D CA 0.788 54.727 54.000 -0.101 0.000 0.840 320 D CB -0.183 40.584 40.800 -0.055 0.000 0.972 320 D HN -0.090 nan 8.370 nan 0.000 0.482 321 K N 0.197 120.533 120.400 -0.108 0.000 2.057 321 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 321 K C 1.897 178.374 176.600 -0.204 0.000 1.050 321 K CA 0.621 56.830 56.287 -0.130 0.000 0.935 321 K CB -0.536 31.932 32.500 -0.054 0.000 0.715 321 K HN 0.176 nan 8.250 nan 0.000 0.439 322 F N 1.586 121.325 119.950 -0.351 0.000 2.065 322 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 322 F C 2.135 177.708 175.800 -0.378 0.000 1.112 322 F CA 1.354 59.116 58.000 -0.397 0.000 1.212 322 F CB -0.577 38.008 39.000 -0.691 0.000 0.975 322 F HN 0.004 nan 8.300 nan 0.000 0.476 323 L N 0.813 121.891 121.223 -0.243 0.000 2.079 323 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 323 L C 2.399 179.038 176.870 -0.385 0.000 1.081 323 L CA 2.165 56.836 54.840 -0.281 0.000 0.752 323 L CB -0.987 40.980 42.059 -0.152 0.000 0.896 323 L HN 0.393 nan 8.230 nan 0.000 0.433 324 E N -1.164 118.792 120.200 -0.406 0.000 2.072 324 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 324 E C 2.118 178.141 176.600 -0.961 0.000 0.985 324 E CA 1.461 57.555 56.400 -0.511 0.000 0.801 324 E CB 0.020 29.474 29.700 -0.410 0.000 0.750 324 E HN 0.379 nan 8.360 nan 0.000 0.452 325 V N 0.573 119.875 119.914 -1.021 0.000 2.407 325 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 325 V C 2.446 178.089 176.094 -0.752 0.000 1.055 325 V CA 1.533 63.133 62.300 -1.168 0.000 1.049 325 V CB -0.433 30.933 31.823 -0.763 0.000 0.662 325 V HN 0.533 nan 8.190 nan 0.000 0.455 326 C N -0.706 118.191 119.300 -0.672 0.000 2.419 326 C HA -0.147 4.313 4.460 -0.000 0.000 0.281 326 C C 2.931 177.749 174.990 -0.287 0.000 1.336 326 C CA 1.552 60.288 59.018 -0.471 0.000 1.770 326 C CB -1.292 26.160 27.740 -0.481 0.000 1.929 326 C HN 0.598 nan 8.230 nan 0.000 0.509 327 T N -0.308 114.056 114.554 -0.317 0.000 2.821 327 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 327 T C 1.454 176.200 174.700 0.075 0.000 1.046 327 T CA 1.282 63.306 62.100 -0.127 0.000 1.139 327 T CB -0.199 68.598 68.868 -0.118 0.000 0.871 327 T HN 0.638 nan 8.240 nan 0.000 0.454 328 W N 0.909 122.150 121.300 -0.099 0.000 2.388 328 W HA 0.075 4.735 4.660 -0.000 0.000 0.294 328 W C 2.454 178.929 176.519 -0.073 0.000 1.212 328 W CA 0.142 57.442 57.345 -0.075 0.000 1.271 328 W CB -1.690 27.729 29.460 -0.069 0.000 1.126 328 W HN 0.165 nan 8.180 nan 0.000 0.535 329 V N 0.434 120.404 119.914 0.095 0.000 2.667 329 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 329 V C 1.661 177.764 176.094 0.015 0.000 1.065 329 V CA 2.320 64.640 62.300 0.034 0.000 1.083 329 V CB -0.371 31.433 31.823 -0.031 0.000 0.692 329 V HN -0.113 nan 8.190 nan 0.000 0.468 330 D N 0.021 120.423 120.400 0.003 0.000 2.178 330 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 330 D C 2.246 178.557 176.300 0.018 0.000 0.974 330 D CA 1.567 55.565 54.000 -0.003 0.000 0.841 330 D CB -0.122 40.670 40.800 -0.013 0.000 0.953 330 D HN 0.628 nan 8.370 nan 0.000 0.478 331 Q N 0.156 119.985 119.800 0.048 0.000 2.084 331 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 331 Q C 2.470 178.483 176.000 0.021 0.000 0.978 331 Q CA 0.752 56.578 55.803 0.039 0.000 0.844 331 Q CB 0.020 28.793 28.738 0.058 0.000 0.898 331 Q HN 0.327 nan 8.270 nan 0.000 0.426 332 I N 0.508 121.096 120.570 0.030 0.000 2.226 332 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 332 I C 2.330 178.452 176.117 0.009 0.000 1.100 332 I CA 1.011 62.322 61.300 0.019 0.000 1.374 332 I CB -0.319 37.700 38.000 0.031 0.000 1.057 332 I HN 0.156 nan 8.210 nan 0.000 0.413 333 A N 0.489 123.314 122.820 0.007 0.000 2.015 333 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 333 A C 2.498 180.079 177.584 -0.004 0.000 1.163 333 A CA 1.502 53.538 52.037 -0.001 0.000 0.646 333 A CB -0.598 18.399 19.000 -0.005 0.000 0.806 333 A HN 0.422 nan 8.150 nan 0.000 0.448 334 A N -0.051 122.767 122.820 -0.003 0.000 1.898 334 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 334 A C 2.100 179.679 177.584 -0.008 0.000 1.181 334 A CA 1.328 53.362 52.037 -0.006 0.000 0.620 334 A CB -0.548 18.450 19.000 -0.003 0.000 0.819 334 A HN 0.452 nan 8.150 nan 0.000 0.442 335 L N -0.075 121.143 121.223 -0.008 0.000 2.083 335 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 335 L C 0.573 177.436 176.870 -0.012 0.000 1.083 335 L CA 0.328 55.161 54.840 -0.012 0.000 0.752 335 L CB -0.674 41.378 42.059 -0.012 0.000 0.899 335 L HN 0.342 nan 8.230 nan 0.000 0.433 336 N N 0.118 118.812 118.700 -0.010 0.000 2.381 336 N HA 0.014 4.754 4.740 -0.000 0.000 0.254 336 N C -0.148 175.353 175.510 -0.016 0.000 1.264 336 N CA -0.108 52.934 53.050 -0.013 0.000 0.942 336 N CB 0.292 38.773 38.487 -0.010 0.000 1.190 336 N HN -0.051 nan 8.380 nan 0.000 0.495 337 D N -0.134 120.254 120.400 -0.021 0.000 2.994 337 D HA -0.004 4.636 4.640 -0.000 0.000 0.240 337 D C -0.025 176.263 176.300 -0.020 0.000 1.195 337 D CA 0.200 54.187 54.000 -0.022 0.000 0.957 337 D CB -0.437 40.346 40.800 -0.027 0.000 1.105 337 D HN 0.198 nan 8.370 nan 0.000 0.477 338 S N 0.340 116.030 115.700 -0.016 0.000 2.560 338 S HA 0.069 4.539 4.470 -0.000 0.000 0.284 338 S C 1.124 175.716 174.600 -0.013 0.000 1.327 338 S CA 0.255 58.447 58.200 -0.014 0.000 1.055 338 S CB 1.041 64.234 63.200 -0.011 0.000 0.868 338 S HN 0.210 nan 8.310 nan 0.000 0.506 339 K N 0.795 121.188 120.400 -0.012 0.000 2.603 339 K HA 0.134 4.454 4.320 -0.000 0.000 0.216 339 K C 0.523 177.118 176.600 -0.008 0.000 1.562 339 K CA 0.459 56.740 56.287 -0.011 0.000 1.012 339 K CB 0.834 33.327 32.500 -0.013 0.000 1.280 339 K HN 0.674 nan 8.250 nan 0.000 0.620 340 T N -1.970 112.579 114.554 -0.007 0.000 3.516 340 T HA 0.319 4.669 4.350 -0.000 0.000 0.300 340 T C -0.215 174.483 174.700 -0.003 0.000 0.995 340 T CA -0.605 61.492 62.100 -0.004 0.000 0.982 340 T CB 0.019 68.884 68.868 -0.004 0.000 1.199 340 T HN -0.053 nan 8.240 nan 0.000 0.481 341 R N 1.351 121.848 120.500 -0.005 0.000 2.489 341 R HA 0.297 4.637 4.340 -0.000 0.000 0.287 341 R C 0.684 176.982 176.300 -0.003 0.000 1.053 341 R CA -0.134 55.963 56.100 -0.005 0.000 1.036 341 R CB 0.490 30.785 30.300 -0.009 0.000 0.966 341 R HN 0.102 nan 8.270 nan 0.000 0.432 342 K N 1.670 122.070 120.400 0.001 0.000 2.353 342 K HA 0.092 4.412 4.320 -0.000 0.000 0.206 342 K C 0.072 176.674 176.600 0.003 0.000 1.191 342 K CA 0.687 56.977 56.287 0.006 0.000 0.897 342 K CB 0.238 32.747 32.500 0.015 0.000 1.283 342 K HN 0.512 nan 8.250 nan 0.000 0.477 343 T N 2.951 117.506 114.554 0.003 0.000 2.738 343 T HA 0.234 4.584 4.350 -0.000 0.000 0.294 343 T C 0.048 174.718 174.700 -0.051 0.000 0.914 343 T CA 0.251 62.344 62.100 -0.012 0.000 1.052 343 T CB 0.961 69.838 68.868 0.015 0.000 0.897 343 T HN -0.039 nan 8.240 nan 0.000 0.522 344 T N 1.572 116.087 114.554 -0.066 0.000 2.948 344 T HA 0.312 4.662 4.350 -0.000 0.000 0.285 344 T C 1.765 176.392 174.700 -0.121 0.000 1.019 344 T CA -0.559 61.495 62.100 -0.077 0.000 1.013 344 T CB 1.400 70.239 68.868 -0.049 0.000 1.117 344 T HN 0.604 nan 8.240 nan 0.000 0.533 345 S N 0.484 116.112 115.700 -0.120 0.000 2.402 345 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 345 S C 1.727 176.260 174.600 -0.111 0.000 1.021 345 S CA 1.234 59.344 58.200 -0.151 0.000 0.974 345 S CB -0.338 62.773 63.200 -0.148 0.000 0.800 345 S HN 0.614 nan 8.310 nan 0.000 0.484 346 E N 1.699 121.854 120.200 -0.076 0.000 2.077 346 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 346 E C 2.081 178.658 176.600 -0.039 0.000 0.989 346 E CA 1.881 58.252 56.400 -0.048 0.000 0.800 346 E CB -1.155 28.525 29.700 -0.032 0.000 0.746 346 E HN 0.615 nan 8.360 nan 0.000 0.452 347 T N -0.188 114.336 114.554 -0.049 0.000 2.720 347 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 347 T C 1.867 176.553 174.700 -0.025 0.000 1.037 347 T CA 1.428 63.512 62.100 -0.027 0.000 1.144 347 T CB -0.299 68.550 68.868 -0.032 0.000 0.864 347 T HN 0.014 nan 8.240 nan 0.000 0.444 348 V N 1.056 120.893 119.914 -0.129 0.000 2.626 348 V HA -0.071 4.049 4.120 -0.000 0.000 0.252 348 V C 2.461 178.578 176.094 0.037 0.000 1.067 348 V CA 1.320 63.550 62.300 -0.118 0.000 1.081 348 V CB -0.579 31.118 31.823 -0.210 0.000 0.686 348 V HN 0.325 nan 8.190 nan 0.000 0.468 349 R N 0.274 120.773 120.500 -0.002 0.000 2.293 349 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 349 R C 1.710 178.031 176.300 0.036 0.000 1.091 349 R CA 0.935 57.042 56.100 0.012 0.000 1.004 349 R CB -0.213 30.079 30.300 -0.014 0.000 0.865 349 R HN 0.508 nan 8.270 nan 0.000 0.469 350 A N 0.204 123.056 122.820 0.053 0.000 2.412 350 A HA 0.052 4.372 4.320 -0.000 0.000 0.253 350 A C 1.444 179.077 177.584 0.082 0.000 1.334 350 A CA 0.043 52.114 52.037 0.058 0.000 0.929 350 A CB 0.068 19.101 19.000 0.055 0.000 0.983 350 A HN 0.230 nan 8.150 nan 0.000 0.508 351 V N -0.607 119.367 119.914 0.100 0.000 2.951 351 V HA 0.031 4.151 4.120 -0.000 0.000 0.255 351 V C 0.651 176.792 176.094 0.079 0.000 1.088 351 V CA 0.352 62.722 62.300 0.116 0.000 1.109 351 V CB -0.602 31.315 31.823 0.156 0.000 0.724 351 V HN 0.431 nan 8.190 nan 0.000 0.471 352 L N 3.043 124.303 121.223 0.061 0.000 3.027 352 L HA 0.112 4.452 4.340 -0.000 0.000 0.300 352 L C 0.774 177.668 176.870 0.040 0.000 0.991 352 L CA 1.746 56.612 54.840 0.044 0.000 1.110 352 L CB -2.542 39.536 42.059 0.031 0.000 1.587 352 L HN 0.747 nan 8.230 nan 0.000 0.419 353 D N 0.000 120.425 120.400 0.042 0.000 6.856 353 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 353 D CA 0.000 54.020 54.000 0.033 0.000 0.868 353 D CB 0.000 40.815 40.800 0.024 0.000 0.688 353 D HN 0.000 nan 8.370 nan 0.000 0.683