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 3nv1_1_A DATA FIRST_RESID 188 DATA SEQUENCE HPAYPMPFIT TILGGLYPSK SILLSGTVLP SAQRFHINLC SGNHIAFHLN DATA SEQUENCE PRFDENAVVR NTQIDNSWGS EERSLPRKMP FVRGQSFSVW ILCEAHCLKV DATA SEQUENCE AVDGQHLFEY YHRLRNLPTI NRLEVGGDIQ LTHVQT 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 188 H HA 0.000 nan 4.556 nan 0.000 0.296 188 H C 0.000 175.333 175.328 0.009 0.000 0.993 188 H CA 0.000 56.050 56.048 0.004 0.000 1.023 188 H CB 0.000 29.766 29.762 0.007 0.000 1.292 189 P HA 0.558 nan 4.420 nan 0.000 0.274 189 P C -0.231 177.145 177.300 0.127 0.000 1.260 189 P CA -0.607 62.547 63.100 0.090 0.000 0.793 189 P CB 0.783 32.503 31.700 0.033 0.000 1.048 190 A N 0.335 123.210 122.820 0.092 0.000 2.304 190 A HA 0.396 4.717 4.320 0.001 0.000 0.301 190 A C -0.240 177.419 177.584 0.126 0.000 1.132 190 A CA -0.608 51.496 52.037 0.111 0.000 0.819 190 A CB -0.079 18.958 19.000 0.061 0.000 1.094 190 A HN 0.551 nan 8.150 nan 0.000 0.492 191 Y N 1.607 121.834 120.300 -0.121 0.000 2.330 191 Y HA 0.266 4.816 4.550 0.001 0.000 0.341 191 Y C -1.236 174.621 175.900 -0.072 0.000 1.278 191 Y CA -1.304 56.685 58.100 -0.184 0.000 1.453 191 Y CB 0.524 38.737 38.460 -0.411 0.000 1.342 191 Y HN 0.515 nan 8.280 nan 0.000 0.590 192 P HA 0.112 nan 4.420 nan 0.000 0.274 192 P C -0.975 176.449 177.300 0.206 0.000 1.231 192 P CA 0.038 63.230 63.100 0.154 0.000 0.790 192 P CB 0.897 32.697 31.700 0.168 0.000 0.951 193 M N 2.438 122.124 119.600 0.145 0.000 2.263 193 M HA 0.323 4.804 4.480 0.001 0.000 0.295 193 M C -2.142 174.223 176.300 0.108 0.000 1.028 193 M CA -2.008 53.371 55.300 0.132 0.000 0.921 193 M CB 1.407 34.056 32.600 0.082 0.000 1.601 193 M HN 0.324 nan 8.290 nan 0.000 0.440 194 P HA 0.343 nan 4.420 nan 0.000 0.272 194 P C -1.423 176.002 177.300 0.208 0.000 1.230 194 P CA -0.207 62.971 63.100 0.131 0.000 0.788 194 P CB 0.844 32.608 31.700 0.106 0.000 0.949 195 F N 1.880 121.867 119.950 0.062 0.000 2.444 195 F HA 0.543 5.071 4.527 0.001 0.000 0.342 195 F C -0.684 175.166 175.800 0.083 0.000 1.121 195 F CA -1.240 56.816 58.000 0.093 0.000 0.997 195 F CB 0.744 39.830 39.000 0.143 0.000 1.130 195 F HN 0.139 nan 8.300 nan 0.000 0.454 196 I N 5.119 125.290 120.570 -0.666 0.000 2.498 196 I HA 0.470 4.640 4.170 0.001 0.000 0.290 196 I C -0.528 175.145 176.117 -0.741 0.000 1.032 196 I CA -0.582 60.399 61.300 -0.531 0.000 1.073 196 I CB 2.338 40.210 38.000 -0.213 0.000 1.251 196 I HN 0.589 nan 8.210 nan 0.000 0.426 197 T N 3.138 117.384 114.554 -0.513 0.000 2.932 197 T HA 0.343 4.694 4.350 0.001 0.000 0.318 197 T C -0.646 173.984 174.700 -0.117 0.000 1.265 197 T CA -0.280 61.630 62.100 -0.316 0.000 1.036 197 T CB 1.630 70.335 68.868 -0.273 0.000 1.209 197 T HN 0.541 nan 8.240 nan 0.000 0.484 198 T N 4.575 119.095 114.554 -0.057 0.000 2.907 198 T HA 0.417 4.767 4.350 0.001 0.000 0.298 198 T C 0.169 174.879 174.700 0.017 0.000 1.017 198 T CA -0.453 61.638 62.100 -0.014 0.000 1.118 198 T CB 0.099 68.965 68.868 -0.003 0.000 0.948 198 T HN 0.406 nan 8.240 nan 0.000 0.531 199 I N 4.310 124.897 120.570 0.028 0.000 2.361 199 I HA 0.233 4.403 4.170 0.001 0.000 0.282 199 I C 0.328 176.477 176.117 0.053 0.000 1.075 199 I CA -0.518 60.809 61.300 0.045 0.000 1.205 199 I CB -0.015 38.011 38.000 0.042 0.000 1.406 199 I HN 0.520 nan 8.210 nan 0.000 0.481 200 L N 5.392 126.648 121.223 0.056 0.000 2.559 200 L HA 0.158 4.498 4.340 0.001 0.000 0.274 200 L C 1.450 178.374 176.870 0.089 0.000 1.205 200 L CA 0.785 55.661 54.840 0.061 0.000 0.907 200 L CB 0.207 42.298 42.059 0.054 0.000 1.153 200 L HN 0.921 nan 8.230 nan 0.000 0.490 201 G N 1.844 110.696 108.800 0.088 0.000 2.217 201 G HA2 -0.137 3.824 3.960 0.001 0.000 0.246 201 G HA3 -0.137 3.824 3.960 0.001 0.000 0.246 201 G C 0.704 175.701 174.900 0.163 0.000 0.990 201 G CA -0.047 45.128 45.100 0.125 0.000 0.627 201 G HN 1.435 nan 8.290 nan 0.000 0.522 202 G N -0.555 108.314 108.800 0.114 0.000 2.601 202 G HA2 -0.064 3.896 3.960 0.001 0.000 0.261 202 G HA3 -0.064 3.896 3.960 0.001 0.000 0.261 202 G C 0.133 175.074 174.900 0.068 0.000 1.289 202 G CA 0.162 45.313 45.100 0.086 0.000 0.920 202 G HN 1.320 nan 8.290 nan 0.000 0.571 203 L N 0.221 121.456 121.223 0.019 0.000 2.387 203 L HA 0.862 5.203 4.340 0.001 0.000 0.266 203 L C 0.245 177.118 176.870 0.005 0.000 1.059 203 L CA -0.859 53.912 54.840 -0.116 0.000 0.801 203 L CB 1.635 43.636 42.059 -0.096 0.000 1.223 203 L HN 1.008 nan 8.230 nan 0.000 0.456 204 Y N -0.820 119.484 120.300 0.006 0.000 2.732 204 Y HA 0.446 4.996 4.550 0.000 0.000 0.342 204 Y C -3.059 172.857 175.900 0.028 0.000 1.203 204 Y CA -2.874 55.232 58.100 0.009 0.000 1.092 204 Y CB 0.045 38.511 38.460 0.010 0.000 1.345 204 Y HN 0.266 nan 8.280 nan 0.000 0.458 205 P HA 0.110 nan 4.420 nan 0.000 0.262 205 P C 0.501 177.915 177.300 0.190 0.000 1.182 205 P CA 2.428 65.627 63.100 0.165 0.000 0.761 205 P CB 1.023 32.820 31.700 0.161 0.000 0.795 206 S N 0.600 116.343 115.700 0.071 0.000 2.488 206 S HA -0.216 4.254 4.470 0.001 0.000 0.258 206 S C 0.326 174.908 174.600 -0.031 0.000 1.281 206 S CA 0.772 59.004 58.200 0.053 0.000 1.334 206 S CB -2.018 61.257 63.200 0.125 0.000 1.647 206 S HN 0.575 nan 8.310 nan 0.000 0.635 207 K N 2.579 122.839 120.400 -0.232 0.000 2.368 207 K HA 0.664 4.985 4.320 0.001 0.000 0.282 207 K C -0.438 176.041 176.600 -0.202 0.000 1.035 207 K CA 0.477 56.510 56.287 -0.423 0.000 0.973 207 K CB 0.975 32.916 32.500 -0.931 0.000 0.957 207 K HN 0.371 nan 8.250 nan 0.000 0.474 208 S N 4.440 120.062 115.700 -0.130 0.000 2.503 208 S HA 0.607 5.077 4.470 0.001 0.000 0.301 208 S C -0.896 173.682 174.600 -0.037 0.000 1.087 208 S CA -0.853 57.302 58.200 -0.075 0.000 1.042 208 S CB 0.803 63.950 63.200 -0.088 0.000 1.043 208 S HN 0.445 nan 8.310 nan 0.000 0.489 209 I N 3.673 124.251 120.570 0.013 0.000 2.447 209 I HA 0.433 4.603 4.170 0.001 0.000 0.287 209 I C -0.829 175.358 176.117 0.117 0.000 1.023 209 I CA -0.463 60.872 61.300 0.059 0.000 1.083 209 I CB 1.188 39.236 38.000 0.080 0.000 1.245 209 I HN 0.477 nan 8.210 nan 0.000 0.434 210 L N 6.680 127.975 121.223 0.119 0.000 2.346 210 L HA 0.703 5.043 4.340 0.001 0.000 0.274 210 L C -0.968 176.005 176.870 0.172 0.000 1.007 210 L CA -0.879 54.088 54.840 0.211 0.000 0.818 210 L CB 2.084 44.249 42.059 0.176 0.000 1.284 210 L HN 0.288 nan 8.230 nan 0.000 0.424 211 L N 2.029 123.387 121.223 0.225 0.000 2.422 211 L HA 0.657 4.997 4.340 0.001 0.000 0.264 211 L C -0.266 176.656 176.870 0.086 0.000 0.984 211 L CA -0.120 54.792 54.840 0.120 0.000 0.819 211 L CB 2.340 44.510 42.059 0.184 0.000 1.330 211 L HN 0.704 nan 8.230 nan 0.000 0.410 212 S N 0.236 115.866 115.700 -0.116 0.000 2.548 212 S HA 1.037 5.508 4.470 0.001 0.000 0.286 212 S C -0.404 173.833 174.600 -0.605 0.000 1.098 212 S CA -0.112 57.889 58.200 -0.331 0.000 0.930 212 S CB 2.375 65.464 63.200 -0.184 0.000 1.070 212 S HN 1.113 nan 8.310 nan 0.000 0.480 213 G N 0.424 108.593 108.800 -1.053 0.000 2.341 213 G HA2 0.562 4.523 3.960 0.001 0.000 0.299 213 G HA3 0.562 4.523 3.960 0.001 0.000 0.299 213 G C -1.604 172.793 174.900 -0.838 0.000 1.274 213 G CA -0.558 44.026 45.100 -0.859 0.000 0.853 213 G HN 0.912 nan 8.290 nan 0.000 0.493 214 T N 0.167 114.516 114.554 -0.343 0.000 2.921 214 T HA 0.547 4.897 4.350 0.001 0.000 0.297 214 T C -0.269 174.475 174.700 0.072 0.000 1.013 214 T CA -0.355 61.702 62.100 -0.072 0.000 0.990 214 T CB 1.871 70.698 68.868 -0.069 0.000 1.023 214 T HN 0.604 nan 8.240 nan 0.000 0.447 215 V N 4.518 124.531 119.914 0.164 0.000 2.555 215 V HA 0.213 4.333 4.120 0.001 0.000 0.286 215 V C 0.723 176.754 176.094 -0.104 0.000 1.044 215 V CA -0.572 61.715 62.300 -0.022 0.000 1.026 215 V CB 0.287 32.067 31.823 -0.072 0.000 0.981 215 V HN 0.711 nan 8.190 nan 0.000 0.480 216 L N 6.830 127.969 121.223 -0.139 0.000 2.483 216 L HA 0.099 4.440 4.340 0.001 0.000 0.275 216 L C -1.054 175.728 176.870 -0.146 0.000 1.220 216 L CA -1.106 53.667 54.840 -0.112 0.000 0.833 216 L CB 0.070 42.078 42.059 -0.083 0.000 1.102 216 L HN 0.460 nan 8.230 nan 0.000 0.490 217 P HA -0.155 nan 4.420 nan 0.000 0.217 217 P C 0.389 177.625 177.300 -0.107 0.000 1.151 217 P CA 1.320 64.367 63.100 -0.088 0.000 0.849 217 P CB 0.252 31.921 31.700 -0.052 0.000 0.787 218 S N -1.916 113.723 115.700 -0.101 0.000 2.751 218 S HA 0.482 4.952 4.470 0.001 0.000 0.247 218 S C 0.245 174.789 174.600 -0.092 0.000 1.103 218 S CA -0.520 57.629 58.200 -0.084 0.000 1.090 218 S CB 0.026 63.203 63.200 -0.039 0.000 0.928 218 S HN 0.147 nan 8.310 nan 0.000 0.502 219 A N 1.264 123.969 122.820 -0.192 0.000 2.531 219 A HA 0.245 4.565 4.320 0.001 0.000 0.236 219 A C 1.220 178.812 177.584 0.013 0.000 1.062 219 A CA 0.213 52.158 52.037 -0.153 0.000 0.760 219 A CB 0.324 19.101 19.000 -0.371 0.000 0.995 219 A HN 0.349 nan 8.150 nan 0.000 0.501 220 Q N 0.797 120.690 119.800 0.156 0.000 2.274 220 Q HA 0.166 4.506 4.340 0.001 0.000 0.198 220 Q C 0.332 176.535 176.000 0.340 0.000 0.955 220 Q CA 1.152 57.084 55.803 0.215 0.000 0.859 220 Q CB 0.275 29.082 28.738 0.115 0.000 0.956 220 Q HN 0.831 nan 8.270 nan 0.000 0.516 221 R N -1.151 119.532 120.500 0.305 0.000 2.712 221 R HA 0.482 4.823 4.340 0.001 0.000 0.272 221 R C -1.320 175.160 176.300 0.300 0.000 1.032 221 R CA -0.596 55.637 56.100 0.222 0.000 0.874 221 R CB 1.600 31.923 30.300 0.038 0.000 1.256 221 R HN 0.050 nan 8.270 nan 0.000 0.468 222 F N -0.694 119.255 119.950 -0.002 0.000 2.686 222 F HA 0.639 5.167 4.527 0.001 0.000 0.311 222 F C -1.341 174.403 175.800 -0.094 0.000 1.128 222 F CA -0.846 57.130 58.000 -0.040 0.000 0.946 222 F CB 1.846 40.804 39.000 -0.069 0.000 1.336 222 F HN 0.558 nan 8.300 nan 0.000 0.457 223 H N 0.848 119.910 119.070 -0.014 0.000 3.016 223 H HA 0.708 5.265 4.556 0.001 0.000 0.362 223 H C -2.034 173.287 175.328 -0.012 0.000 1.233 223 H CA -1.257 54.645 56.048 -0.243 0.000 1.124 223 H CB 2.230 31.899 29.762 -0.154 0.000 1.850 223 H HN 0.856 nan 8.280 nan 0.000 0.549 224 I N 2.686 123.234 120.570 -0.036 0.000 2.439 224 I HA 0.205 4.375 4.170 0.001 0.000 0.285 224 I C -0.941 175.222 176.117 0.077 0.000 1.021 224 I CA -0.645 60.691 61.300 0.061 0.000 1.091 224 I CB 1.592 39.645 38.000 0.087 0.000 1.242 224 I HN 0.407 nan 8.210 nan 0.000 0.439 225 N N 7.324 126.142 118.700 0.195 0.000 2.361 225 N HA 0.600 5.340 4.740 0.001 0.000 0.302 225 N C -1.041 174.576 175.510 0.179 0.000 1.074 225 N CA -0.500 52.668 53.050 0.196 0.000 0.850 225 N CB 2.702 41.343 38.487 0.256 0.000 1.228 225 N HN 0.430 nan 8.380 nan 0.000 0.491 226 L N 1.756 123.104 121.223 0.207 0.000 2.298 226 L HA 0.516 4.856 4.340 0.001 0.000 0.284 226 L C -0.490 176.475 176.870 0.160 0.000 1.013 226 L CA -0.707 54.250 54.840 0.196 0.000 0.824 226 L CB 0.985 43.200 42.059 0.261 0.000 1.221 226 L HN 0.375 nan 8.230 nan 0.000 0.418 227 C N 1.252 120.617 119.300 0.109 0.000 2.399 227 C HA 0.646 5.107 4.460 0.001 0.000 0.348 227 C C 0.619 175.651 174.990 0.070 0.000 1.183 227 C CA -0.679 58.389 59.018 0.082 0.000 2.023 227 C CB 1.680 29.448 27.740 0.046 0.000 2.361 227 C HN 0.775 nan 8.230 nan 0.000 0.521 228 S N 0.675 116.419 115.700 0.074 0.000 2.745 228 S HA 0.573 5.044 4.470 0.001 0.000 0.283 228 S C 0.387 175.008 174.600 0.036 0.000 1.170 228 S CA 0.833 59.077 58.200 0.074 0.000 1.119 228 S CB -0.048 63.221 63.200 0.115 0.000 1.035 228 S HN 1.895 nan 8.310 nan 0.000 0.483 229 G N 5.192 113.982 108.800 -0.016 0.000 2.596 229 G HA2 -0.355 3.605 3.960 0.001 0.000 0.304 229 G HA3 -0.355 3.605 3.960 0.001 0.000 0.304 229 G C 0.478 175.275 174.900 -0.172 0.000 1.189 229 G CA 0.688 45.734 45.100 -0.090 0.000 0.986 229 G HN 0.796 nan 8.290 nan 0.000 0.548 230 N N 1.353 119.828 118.700 -0.374 0.000 2.279 230 N HA 0.206 4.947 4.740 0.001 0.000 0.226 230 N C 0.111 175.342 175.510 -0.463 0.000 1.126 230 N CA 0.242 53.060 53.050 -0.386 0.000 0.846 230 N CB -0.044 38.224 38.487 -0.366 0.000 1.050 230 N HN 0.600 nan 8.380 nan 0.000 0.502 231 H N -0.486 118.544 119.070 -0.067 0.000 2.670 231 H HA 0.393 4.950 4.556 0.001 0.000 0.361 231 H C -0.273 175.010 175.328 -0.075 0.000 1.169 231 H CA -0.683 55.309 56.048 -0.094 0.000 1.198 231 H CB 1.563 31.287 29.762 -0.063 0.000 1.700 231 H HN -0.071 nan 8.280 nan 0.000 0.542 232 I N 1.665 122.248 120.570 0.021 0.000 2.371 232 I HA 0.175 4.345 4.170 0.001 0.000 0.282 232 I C 1.180 177.361 176.117 0.107 0.000 1.031 232 I CA -0.396 60.920 61.300 0.027 0.000 1.180 232 I CB 1.449 39.406 38.000 -0.072 0.000 1.336 232 I HN 0.675 nan 8.210 nan 0.000 0.467 233 A N 6.558 129.479 122.820 0.167 0.000 1.930 233 A HA -0.060 4.261 4.320 0.001 0.000 0.217 233 A C 0.532 178.332 177.584 0.360 0.000 1.175 233 A CA 1.454 53.629 52.037 0.230 0.000 0.627 233 A CB 0.101 19.223 19.000 0.204 0.000 0.815 233 A HN 0.573 nan 8.150 nan 0.000 0.443 234 F N -0.834 119.184 119.950 0.114 0.000 2.607 234 F HA 0.534 5.062 4.527 0.001 0.000 0.322 234 F C -1.132 174.723 175.800 0.091 0.000 1.176 234 F CA -1.416 56.589 58.000 0.009 0.000 0.977 234 F CB 1.245 40.211 39.000 -0.056 0.000 1.242 234 F HN 0.180 nan 8.300 nan 0.000 0.465 235 H N 6.583 125.314 119.070 -0.566 0.000 2.638 235 H HA 0.596 5.153 4.556 0.001 0.000 0.317 235 H C -1.881 172.923 175.328 -0.872 0.000 1.006 235 H CA -0.723 55.049 56.048 -0.459 0.000 1.222 235 H CB 1.360 31.119 29.762 -0.005 0.000 1.419 235 H HN 0.660 nan 8.280 nan 0.000 0.489 236 L N 5.600 126.184 121.223 -1.065 0.000 2.276 236 L HA 0.400 4.740 4.340 0.001 0.000 0.286 236 L C -0.926 175.432 176.870 -0.852 0.000 1.024 236 L CA -0.046 54.263 54.840 -0.884 0.000 0.826 236 L CB 0.622 42.367 42.059 -0.523 0.000 1.211 236 L HN 0.863 nan 8.230 nan 0.000 0.422 237 N N 6.244 124.426 118.700 -0.864 0.000 2.746 237 N HA 0.424 5.164 4.740 0.001 0.000 0.250 237 N C -2.756 172.305 175.510 -0.749 0.000 1.146 237 N CA -1.514 51.032 53.050 -0.840 0.000 0.828 237 N CB 1.505 39.474 38.487 -0.865 0.000 1.158 237 N HN 0.364 nan 8.380 nan 0.000 0.519 238 P HA 0.154 nan 4.420 nan 0.000 0.276 238 P C -1.054 175.742 177.300 -0.841 0.000 1.235 238 P CA 0.137 62.637 63.100 -1.000 0.000 0.772 238 P CB 0.633 31.402 31.700 -1.552 0.000 0.871 239 R N 2.987 123.065 120.500 -0.703 0.000 2.409 239 R HA 0.360 4.700 4.340 0.001 0.000 0.313 239 R C 0.096 176.077 176.300 -0.532 0.000 0.953 239 R CA -0.426 55.379 56.100 -0.491 0.000 0.849 239 R CB 0.816 30.944 30.300 -0.288 0.000 1.171 239 R HN 0.420 nan 8.270 nan 0.000 0.458 240 F N 1.068 120.991 119.950 -0.044 0.000 2.473 240 F HA -0.095 4.433 4.527 0.000 0.000 0.294 240 F C 2.195 177.987 175.800 -0.012 0.000 1.103 240 F CA 0.613 58.608 58.000 -0.009 0.000 1.442 240 F CB 0.104 39.114 39.000 0.016 0.000 1.097 240 F HN 0.560 nan 8.300 nan 0.000 0.547 241 D N 0.524 120.988 120.400 0.107 0.000 2.183 241 D HA -0.170 4.471 4.640 0.001 0.000 0.203 241 D C 1.167 177.470 176.300 0.005 0.000 0.969 241 D CA 1.311 55.345 54.000 0.056 0.000 0.842 241 D CB -0.571 40.251 40.800 0.036 0.000 0.957 241 D HN 0.389 nan 8.370 nan 0.000 0.484 242 E N -0.356 119.818 120.200 -0.043 0.000 2.481 242 E HA 0.007 4.357 4.350 0.001 0.000 0.198 242 E C -0.199 176.356 176.600 -0.076 0.000 1.027 242 E CA -0.253 56.108 56.400 -0.065 0.000 0.900 242 E CB -0.162 29.481 29.700 -0.096 0.000 0.993 242 E HN 0.114 nan 8.360 nan 0.000 0.482 243 N N 0.925 119.577 118.700 -0.080 0.000 2.696 243 N HA -0.232 4.508 4.740 0.001 0.000 0.256 243 N C -1.433 174.009 175.510 -0.113 0.000 1.031 243 N CA 0.810 53.814 53.050 -0.077 0.000 0.730 243 N CB -0.853 37.623 38.487 -0.018 0.000 0.894 243 N HN 0.302 nan 8.380 nan 0.000 0.544 244 A N -0.793 121.914 122.820 -0.189 0.000 2.602 244 A HA 0.746 5.066 4.320 0.001 0.000 0.290 244 A C -1.000 176.434 177.584 -0.250 0.000 1.114 244 A CA -0.361 51.569 52.037 -0.179 0.000 0.683 244 A CB 1.757 20.663 19.000 -0.157 0.000 1.281 244 A HN 0.413 nan 8.150 nan 0.000 0.416 245 V N 1.470 121.259 119.914 -0.209 0.000 2.304 245 V HA 0.407 4.527 4.120 0.001 0.000 0.278 245 V C -0.387 175.527 176.094 -0.299 0.000 1.018 245 V CA -0.483 61.665 62.300 -0.253 0.000 0.814 245 V CB 0.996 32.764 31.823 -0.092 0.000 1.021 245 V HN 0.652 nan 8.190 nan 0.000 0.440 246 V N 5.981 125.684 119.914 -0.352 0.000 2.509 246 V HA 0.569 4.689 4.120 0.001 0.000 0.284 246 V C 0.107 175.972 176.094 -0.382 0.000 1.047 246 V CA -0.604 61.502 62.300 -0.325 0.000 0.952 246 V CB 1.672 33.313 31.823 -0.304 0.000 0.988 246 V HN 0.837 nan 8.190 nan 0.000 0.469 247 R N 3.401 123.735 120.500 -0.276 0.000 2.621 247 R HA 0.669 5.010 4.340 0.001 0.000 0.292 247 R C -0.512 175.809 176.300 0.036 0.000 0.969 247 R CA -0.495 55.457 56.100 -0.246 0.000 0.887 247 R CB 1.524 31.723 30.300 -0.168 0.000 1.180 247 R HN 0.752 nan 8.270 nan 0.000 0.450 248 N N -0.499 118.252 118.700 0.085 0.000 3.179 248 N HA 0.479 5.219 4.740 0.001 0.000 0.250 248 N C -1.601 174.204 175.510 0.491 0.000 1.507 248 N CA -0.455 52.810 53.050 0.359 0.000 0.883 248 N CB 2.349 40.984 38.487 0.247 0.000 1.435 248 N HN 0.463 nan 8.380 nan 0.000 0.532 249 T N 0.815 115.695 114.554 0.544 0.000 2.893 249 T HA 0.390 4.740 4.350 0.001 0.000 0.293 249 T C -1.102 173.686 174.700 0.147 0.000 1.027 249 T CA -0.455 61.867 62.100 0.370 0.000 0.988 249 T CB 1.646 70.722 68.868 0.347 0.000 1.043 249 T HN 0.337 nan 8.240 nan 0.000 0.461 250 Q N 3.164 122.833 119.800 -0.219 0.000 2.363 250 Q HA 0.587 4.927 4.340 0.001 0.000 0.265 250 Q C -1.426 174.411 176.000 -0.272 0.000 1.032 250 Q CA -0.476 54.971 55.803 -0.593 0.000 0.746 250 Q CB 0.676 28.564 28.738 -1.418 0.000 1.237 250 Q HN 0.619 nan 8.270 nan 0.000 0.475 251 I N 3.589 124.040 120.570 -0.199 0.000 2.406 251 I HA 0.233 4.404 4.170 0.001 0.000 0.290 251 I C -0.432 175.604 176.117 -0.134 0.000 0.999 251 I CA -0.625 60.548 61.300 -0.212 0.000 1.124 251 I CB 1.854 39.702 38.000 -0.254 0.000 1.289 251 I HN 0.699 nan 8.210 nan 0.000 0.441 252 D N 4.680 125.088 120.400 0.014 0.000 2.723 252 D HA -0.241 4.399 4.640 0.001 0.000 0.236 252 D C 0.612 176.896 176.300 -0.027 0.000 1.138 252 D CA 1.150 55.184 54.000 0.057 0.000 0.676 252 D CB -0.870 39.924 40.800 -0.010 0.000 1.069 252 D HN 0.915 nan 8.370 nan 0.000 0.430 253 N N -1.606 117.048 118.700 -0.077 0.000 2.900 253 N HA -0.229 4.511 4.740 0.001 0.000 0.240 253 N C -1.117 174.260 175.510 -0.221 0.000 0.953 253 N CA 1.612 54.559 53.050 -0.172 0.000 0.950 253 N CB -0.612 37.816 38.487 -0.098 0.000 1.102 253 N HN 0.286 nan 8.380 nan 0.000 0.593 254 S N -0.052 115.532 115.700 -0.192 0.000 2.437 254 S HA 0.439 4.909 4.470 0.001 0.000 0.305 254 S C -0.439 174.076 174.600 -0.141 0.000 1.109 254 S CA -0.600 57.527 58.200 -0.123 0.000 1.099 254 S CB 0.511 63.686 63.200 -0.041 0.000 1.004 254 S HN 0.305 nan 8.310 nan 0.000 0.475 255 W N 2.062 123.349 121.300 -0.022 0.000 2.218 255 W HA 0.493 5.153 4.660 0.001 0.000 0.326 255 W C 1.121 177.639 176.519 -0.002 0.000 1.276 255 W CA -0.245 57.087 57.345 -0.022 0.000 1.210 255 W CB 0.504 29.937 29.460 -0.044 0.000 1.143 255 W HN 0.846 nan 8.180 nan 0.000 0.563 256 G N 0.687 109.672 108.800 0.309 0.000 2.531 256 G HA2 0.234 4.195 3.960 0.001 0.000 0.253 256 G HA3 0.234 4.195 3.960 0.001 0.000 0.253 256 G C -0.558 174.440 174.900 0.164 0.000 1.439 256 G CA -0.683 44.530 45.100 0.187 0.000 1.056 256 G HN 0.403 nan 8.290 nan 0.000 0.555 257 S N -0.312 115.454 115.700 0.109 0.000 2.499 257 S HA 0.223 4.693 4.470 0.001 0.000 0.275 257 S C 0.285 174.929 174.600 0.074 0.000 1.257 257 S CA -0.365 57.876 58.200 0.068 0.000 1.050 257 S CB 0.068 63.290 63.200 0.037 0.000 0.937 257 S HN 0.408 nan 8.310 nan 0.000 0.490 258 E N 3.118 123.338 120.200 0.033 0.000 2.398 258 E HA 0.109 4.459 4.350 0.001 0.000 0.263 258 E C -0.298 176.305 176.600 0.006 0.000 1.046 258 E CA 0.197 56.602 56.400 0.009 0.000 0.908 258 E CB 0.536 30.196 29.700 -0.067 0.000 0.963 258 E HN 0.621 nan 8.360 nan 0.000 0.431 259 E N 1.769 121.976 120.200 0.012 0.000 2.155 259 E HA 0.229 4.580 4.350 0.001 0.000 0.264 259 E C -0.027 176.507 176.600 -0.109 0.000 0.886 259 E CA -0.284 56.106 56.400 -0.018 0.000 0.752 259 E CB 1.340 31.071 29.700 0.051 0.000 1.133 259 E HN 0.325 nan 8.360 nan 0.000 0.414 260 R N 0.861 121.296 120.500 -0.108 0.000 2.509 260 R HA 0.097 4.437 4.340 0.001 0.000 0.297 260 R C 0.425 176.657 176.300 -0.114 0.000 0.951 260 R CA -0.066 55.952 56.100 -0.137 0.000 1.103 260 R CB 0.763 30.995 30.300 -0.113 0.000 1.283 260 R HN 0.434 nan 8.270 nan 0.000 0.534 261 S N 1.196 116.845 115.700 -0.084 0.000 2.552 261 S HA 0.185 4.656 4.470 0.001 0.000 0.289 261 S C 0.123 174.700 174.600 -0.038 0.000 1.304 261 S CA 0.017 58.191 58.200 -0.044 0.000 1.063 261 S CB 0.655 63.849 63.200 -0.011 0.000 0.848 261 S HN 0.142 nan 8.310 nan 0.000 0.499 262 L N 3.493 124.710 121.223 -0.010 0.000 2.431 262 L HA 0.434 4.775 4.340 0.001 0.000 0.266 262 L C -1.450 175.433 176.870 0.022 0.000 0.978 262 L CA -1.703 53.146 54.840 0.015 0.000 0.822 262 L CB 2.572 44.631 42.059 -0.001 0.000 1.310 262 L HN 0.579 nan 8.230 nan 0.000 0.409 263 P HA 0.044 nan 4.420 nan 0.000 0.240 263 P C -0.214 177.096 177.300 0.015 0.000 1.190 263 P CA 0.469 63.588 63.100 0.031 0.000 0.781 263 P CB 0.551 32.279 31.700 0.046 0.000 0.931 264 R N -1.704 118.799 120.500 0.005 0.000 2.909 264 R HA 0.465 4.806 4.340 0.001 0.000 0.262 264 R C -0.596 175.698 176.300 -0.010 0.000 1.095 264 R CA -1.116 54.981 56.100 -0.004 0.000 0.965 264 R CB 0.635 30.928 30.300 -0.012 0.000 1.300 264 R HN -0.337 nan 8.270 nan 0.000 0.442 265 K N 1.033 121.425 120.400 -0.013 0.000 2.355 265 K HA 0.069 4.389 4.320 0.001 0.000 0.270 265 K C 0.003 176.591 176.600 -0.019 0.000 1.003 265 K CA -0.410 55.870 56.287 -0.012 0.000 0.957 265 K CB 0.561 33.057 32.500 -0.007 0.000 0.939 265 K HN 0.596 nan 8.250 nan 0.000 0.482 266 M N 7.256 126.850 119.600 -0.009 0.000 2.394 266 M HA -0.014 4.467 4.480 0.001 0.000 0.394 266 M C -1.928 174.364 176.300 -0.012 0.000 1.611 266 M CA -0.544 54.756 55.300 -0.000 0.000 0.941 266 M CB 0.667 33.275 32.600 0.014 0.000 2.094 266 M HN 0.481 nan 8.290 nan 0.000 0.485 267 P HA 0.003 nan 4.420 nan 0.000 0.230 267 P C -0.364 176.805 177.300 -0.219 0.000 1.168 267 P CA 0.753 63.724 63.100 -0.215 0.000 0.793 267 P CB 0.041 31.514 31.700 -0.378 0.000 0.851 268 F N 0.516 120.497 119.950 0.051 0.000 2.412 268 F HA 0.262 4.790 4.527 0.001 0.000 0.348 268 F C 0.771 176.765 175.800 0.323 0.000 1.102 268 F CA -0.418 57.684 58.000 0.170 0.000 1.196 268 F CB 0.900 40.003 39.000 0.171 0.000 1.144 268 F HN -0.342 nan 8.300 nan 0.000 0.541 269 V N 3.662 123.842 119.914 0.444 0.000 2.709 269 V HA 0.407 4.527 4.120 0.001 0.000 0.308 269 V C -0.061 176.086 176.094 0.088 0.000 1.062 269 V CA -1.429 61.036 62.300 0.276 0.000 0.901 269 V CB 2.009 33.920 31.823 0.146 0.000 1.003 269 V HN 0.602 nan 8.190 nan 0.000 0.425 270 R N 2.303 122.746 120.500 -0.096 0.000 2.537 270 R HA 0.323 4.663 4.340 0.001 0.000 0.281 270 R C 1.392 177.629 176.300 -0.105 0.000 0.988 270 R CA 1.231 57.172 56.100 -0.265 0.000 1.077 270 R CB 0.036 30.186 30.300 -0.249 0.000 0.932 270 R HN 1.258 nan 8.270 nan 0.000 0.409 271 G N 1.644 110.382 108.800 -0.103 0.000 2.189 271 G HA2 -0.358 3.602 3.960 0.001 0.000 0.267 271 G HA3 -0.358 3.602 3.960 0.001 0.000 0.267 271 G C 0.073 174.974 174.900 0.001 0.000 0.975 271 G CA 0.481 45.555 45.100 -0.044 0.000 0.644 271 G HN 0.599 nan 8.290 nan 0.000 0.537 272 Q N 0.603 120.427 119.800 0.040 0.000 2.282 272 Q HA 0.643 4.983 4.340 0.001 0.000 0.260 272 Q C 0.196 176.280 176.000 0.140 0.000 0.964 272 Q CA -0.429 55.421 55.803 0.079 0.000 0.880 272 Q CB 1.026 29.820 28.738 0.094 0.000 1.286 272 Q HN 0.229 nan 8.270 nan 0.000 0.445 273 S N 2.860 118.603 115.700 0.071 0.000 2.585 273 S HA 0.463 4.933 4.470 0.001 0.000 0.273 273 S C -0.652 174.010 174.600 0.102 0.000 1.339 273 S CA -0.243 57.960 58.200 0.006 0.000 1.028 273 S CB 0.180 63.339 63.200 -0.069 0.000 0.906 273 S HN 0.486 nan 8.310 nan 0.000 0.528 274 F N -1.173 118.781 119.950 0.007 0.000 2.711 274 F HA 0.819 5.346 4.527 0.001 0.000 0.313 274 F C -0.701 175.099 175.800 0.000 0.000 1.141 274 F CA -1.186 56.822 58.000 0.015 0.000 0.941 274 F CB 1.045 40.140 39.000 0.158 0.000 1.349 274 F HN 0.493 nan 8.300 nan 0.000 0.464 275 S N 0.681 116.501 115.700 0.200 0.000 2.541 275 S HA 0.862 5.332 4.470 0.001 0.000 0.280 275 S C -1.899 172.793 174.600 0.153 0.000 1.112 275 S CA -0.687 57.569 58.200 0.095 0.000 0.925 275 S CB 1.562 64.725 63.200 -0.062 0.000 1.067 275 S HN 0.890 nan 8.310 nan 0.000 0.479 276 V N 2.843 122.912 119.914 0.258 0.000 2.588 276 V HA 0.580 4.700 4.120 0.001 0.000 0.304 276 V C -1.348 174.935 176.094 0.316 0.000 1.042 276 V CA -0.490 61.946 62.300 0.226 0.000 0.877 276 V CB 1.596 33.659 31.823 0.400 0.000 0.996 276 V HN 0.933 nan 8.190 nan 0.000 0.425 277 W N 5.286 126.633 121.300 0.078 0.000 2.411 277 W HA 0.659 5.319 4.660 -0.000 0.000 0.317 277 W C -0.580 175.939 176.519 -0.000 0.000 1.030 277 W CA -1.511 55.857 57.345 0.037 0.000 1.239 277 W CB 1.282 30.751 29.460 0.016 0.000 1.304 277 W HN 0.325 nan 8.180 nan 0.000 0.437 278 I N 5.247 125.945 120.570 0.214 0.000 2.355 278 I HA 0.226 4.396 4.170 0.001 0.000 0.288 278 I C -0.567 175.568 176.117 0.030 0.000 0.999 278 I CA -0.939 60.410 61.300 0.082 0.000 1.163 278 I CB 1.277 39.330 38.000 0.088 0.000 1.316 278 I HN 0.041 nan 8.210 nan 0.000 0.454 279 L N 7.953 129.171 121.223 -0.009 0.000 2.305 279 L HA 0.487 4.827 4.340 0.001 0.000 0.284 279 L C -0.532 176.295 176.870 -0.071 0.000 1.013 279 L CA -0.130 54.689 54.840 -0.035 0.000 0.819 279 L CB 1.336 43.386 42.059 -0.015 0.000 1.227 279 L HN 0.716 nan 8.230 nan 0.000 0.417 280 C N 5.357 124.615 119.300 -0.070 0.000 2.369 280 C HA 0.692 5.153 4.460 0.001 0.000 0.358 280 C C 0.108 175.093 174.990 -0.007 0.000 1.274 280 C CA -0.285 58.712 59.018 -0.034 0.000 1.935 280 C CB -0.163 27.548 27.740 -0.048 0.000 2.431 280 C HN 0.897 nan 8.230 nan 0.000 0.545 281 E N 2.254 122.461 120.200 0.012 0.000 2.370 281 E HA 0.485 4.835 4.350 0.001 0.000 0.259 281 E C 0.710 177.417 176.600 0.179 0.000 0.947 281 E CA -0.223 56.204 56.400 0.044 0.000 0.809 281 E CB 1.504 31.168 29.700 -0.061 0.000 1.300 281 E HN 0.690 nan 8.360 nan 0.000 0.419 282 A N 0.568 123.530 122.820 0.238 0.000 1.902 282 A HA -0.200 4.120 4.320 0.001 0.000 0.217 282 A C 1.508 179.319 177.584 0.379 0.000 1.181 282 A CA 2.080 54.286 52.037 0.281 0.000 0.623 282 A CB -0.758 18.381 19.000 0.233 0.000 0.818 282 A HN 0.624 nan 8.150 nan 0.000 0.443 283 H N -2.138 117.009 119.070 0.129 0.000 2.654 283 H HA 0.243 4.799 4.556 0.001 0.000 0.264 283 H C 0.647 175.845 175.328 -0.217 0.000 0.954 283 H CA 0.562 56.675 56.048 0.109 0.000 1.199 283 H CB -1.162 28.674 29.762 0.124 0.000 1.446 283 H HN 0.754 nan 8.280 nan 0.000 0.516 284 C N -0.558 118.143 119.300 -0.999 0.000 3.284 284 C HA 0.689 5.149 4.460 0.001 0.000 0.348 284 C C -1.087 173.383 174.990 -0.866 0.000 1.448 284 C CA -1.348 56.952 59.018 -1.197 0.000 1.223 284 C CB 1.178 28.215 27.740 -1.172 0.000 1.588 284 C HN 0.205 nan 8.230 nan 0.000 0.451 285 L N 1.571 122.435 121.223 -0.598 0.000 2.309 285 L HA 0.572 4.913 4.340 0.001 0.000 0.282 285 L C -0.023 176.679 176.870 -0.280 0.000 1.036 285 L CA -0.281 54.347 54.840 -0.353 0.000 0.806 285 L CB 1.381 43.176 42.059 -0.439 0.000 1.220 285 L HN 0.693 nan 8.230 nan 0.000 0.429 286 K N 2.836 123.117 120.400 -0.198 0.000 2.274 286 K HA 0.593 4.913 4.320 0.001 0.000 0.262 286 K C -1.262 175.252 176.600 -0.144 0.000 0.961 286 K CA -0.635 55.595 56.287 -0.094 0.000 0.833 286 K CB 2.503 34.992 32.500 -0.018 0.000 1.102 286 K HN 0.239 nan 8.250 nan 0.000 0.436 287 V N 2.246 121.938 119.914 -0.370 0.000 2.448 287 V HA 0.571 4.691 4.120 0.001 0.000 0.295 287 V C -0.405 175.417 176.094 -0.453 0.000 1.025 287 V CA -0.833 61.183 62.300 -0.473 0.000 0.859 287 V CB 1.463 32.734 31.823 -0.921 0.000 0.988 287 V HN 0.909 nan 8.190 nan 0.000 0.431 288 A N 4.482 127.197 122.820 -0.175 0.000 2.356 288 A HA 0.948 5.268 4.320 0.001 0.000 0.323 288 A C -0.972 176.433 177.584 -0.299 0.000 1.119 288 A CA -0.629 51.285 52.037 -0.204 0.000 0.790 288 A CB 1.898 20.880 19.000 -0.029 0.000 1.273 288 A HN 0.669 nan 8.150 nan 0.000 0.452 289 V N 1.819 121.512 119.914 -0.369 0.000 2.588 289 V HA 0.400 4.520 4.120 0.001 0.000 0.304 289 V C -0.734 175.096 176.094 -0.440 0.000 1.042 289 V CA -0.380 61.682 62.300 -0.397 0.000 0.877 289 V CB 1.523 33.045 31.823 -0.501 0.000 0.996 289 V HN 1.013 nan 8.190 nan 0.000 0.425 290 D N 3.909 124.047 120.400 -0.438 0.000 2.708 290 D HA -0.188 4.452 4.640 0.001 0.000 0.236 290 D C 1.305 177.329 176.300 -0.459 0.000 1.146 290 D CA 1.817 55.595 54.000 -0.370 0.000 0.662 290 D CB -1.100 39.567 40.800 -0.222 0.000 1.059 290 D HN 1.502 nan 8.370 nan 0.000 0.428 291 G N -0.405 107.863 108.800 -0.887 0.000 2.184 291 G HA2 -0.364 3.596 3.960 0.001 0.000 0.264 291 G HA3 -0.364 3.596 3.960 0.001 0.000 0.264 291 G C 0.142 174.834 174.900 -0.346 0.000 0.975 291 G CA 0.687 45.291 45.100 -0.828 0.000 0.642 291 G HN 0.653 nan 8.290 nan 0.000 0.536 292 Q N -0.224 119.394 119.800 -0.303 0.000 2.330 292 Q HA 0.502 4.842 4.340 0.001 0.000 0.269 292 Q C -0.045 175.896 176.000 -0.098 0.000 1.022 292 Q CA -1.007 54.724 55.803 -0.121 0.000 0.796 292 Q CB 1.052 29.725 28.738 -0.108 0.000 1.271 292 Q HN 0.478 nan 8.270 nan 0.000 0.450 293 H N 3.040 122.064 119.070 -0.077 0.000 3.094 293 H HA -0.047 4.509 4.556 0.001 0.000 0.320 293 H C -0.099 175.171 175.328 -0.096 0.000 1.000 293 H CA 0.719 56.718 56.048 -0.081 0.000 1.413 293 H CB 0.721 30.461 29.762 -0.037 0.000 1.405 293 H HN 0.671 nan 8.280 nan 0.000 0.586 294 L N 5.487 126.260 121.223 -0.750 0.000 2.515 294 L HA 0.323 4.664 4.340 0.001 0.000 0.202 294 L C -0.676 175.946 176.870 -0.413 0.000 1.056 294 L CA 0.815 55.380 54.840 -0.459 0.000 0.847 294 L CB 0.183 42.079 42.059 -0.272 0.000 1.131 294 L HN 0.654 nan 8.230 nan 0.000 0.484 295 F N -2.260 117.339 119.950 -0.584 0.000 2.773 295 F HA 0.661 5.189 4.527 0.001 0.000 0.314 295 F C -1.128 174.619 175.800 -0.089 0.000 1.160 295 F CA -1.305 56.549 58.000 -0.242 0.000 0.920 295 F CB 0.573 39.540 39.000 -0.055 0.000 1.323 295 F HN -0.162 nan 8.300 nan 0.000 0.457 296 E N 0.201 120.622 120.200 0.367 0.000 2.244 296 E HA 0.416 4.767 4.350 0.001 0.000 0.266 296 E C -2.237 174.554 176.600 0.317 0.000 0.914 296 E CA -1.033 55.480 56.400 0.188 0.000 0.794 296 E CB 3.069 32.764 29.700 -0.009 0.000 1.210 296 E HN 0.674 nan 8.360 nan 0.000 0.414 297 Y N 1.833 122.108 120.300 -0.041 0.000 2.349 297 Y HA 0.260 4.811 4.550 0.001 0.000 0.324 297 Y C -1.427 174.342 175.900 -0.218 0.000 1.005 297 Y CA -0.819 57.281 58.100 -0.001 0.000 1.240 297 Y CB 0.601 39.105 38.460 0.074 0.000 1.117 297 Y HN 0.499 nan 8.280 nan 0.000 0.463 298 Y N 4.946 125.072 120.300 -0.290 0.000 2.526 298 Y HA 0.060 4.611 4.550 0.001 0.000 0.330 298 Y C 0.831 176.601 175.900 -0.216 0.000 1.156 298 Y CA 0.278 58.218 58.100 -0.266 0.000 1.419 298 Y CB 0.214 38.574 38.460 -0.167 0.000 1.250 298 Y HN 0.492 nan 8.280 nan 0.000 0.540 299 H N 4.506 123.644 119.070 0.112 0.000 3.034 299 H HA 0.048 4.605 4.556 0.001 0.000 0.324 299 H C 0.692 176.090 175.328 0.116 0.000 1.015 299 H CA 0.637 56.764 56.048 0.132 0.000 1.429 299 H CB 0.739 30.563 29.762 0.104 0.000 1.429 299 H HN 0.747 nan 8.280 nan 0.000 0.585 300 R N 1.654 122.322 120.500 0.280 0.000 2.221 300 R HA 0.096 4.437 4.340 0.001 0.000 0.195 300 R C 0.013 176.396 176.300 0.139 0.000 0.956 300 R CA -0.111 56.093 56.100 0.173 0.000 1.064 300 R CB 0.552 30.962 30.300 0.182 0.000 1.049 300 R HN 0.143 nan 8.270 nan 0.000 0.534 301 L N 1.922 123.241 121.223 0.160 0.000 2.283 301 L HA 0.264 4.604 4.340 0.001 0.000 0.281 301 L C 0.751 177.651 176.870 0.050 0.000 1.033 301 L CA 0.065 54.955 54.840 0.083 0.000 0.848 301 L CB 1.091 43.202 42.059 0.087 0.000 1.226 301 L HN -0.064 nan 8.230 nan 0.000 0.429 302 R N 1.411 121.930 120.500 0.031 0.000 2.276 302 R HA 0.116 4.457 4.340 0.001 0.000 0.196 302 R C 0.374 176.645 176.300 -0.047 0.000 0.961 302 R CA -0.028 56.065 56.100 -0.013 0.000 1.024 302 R CB 0.111 30.438 30.300 0.045 0.000 0.940 302 R HN 0.479 nan 8.270 nan 0.000 0.480 303 N N 2.113 120.801 118.700 -0.019 0.000 2.895 303 N HA 0.020 4.760 4.740 0.001 0.000 0.277 303 N C 0.970 176.466 175.510 -0.023 0.000 1.185 303 N CA 0.071 53.115 53.050 -0.009 0.000 1.106 303 N CB 0.240 38.733 38.487 0.011 0.000 1.422 303 N HN 0.180 nan 8.380 nan 0.000 0.521 304 L N 2.289 123.476 121.223 -0.061 0.000 2.051 304 L HA -0.162 4.178 4.340 0.001 0.000 0.214 304 L C -0.602 176.272 176.870 0.008 0.000 1.076 304 L CA 1.447 56.245 54.840 -0.070 0.000 0.758 304 L CB -1.582 40.420 42.059 -0.096 0.000 0.890 304 L HN 0.327 nan 8.230 nan 0.000 0.433 305 P HA -0.145 nan 4.420 nan 0.000 0.222 305 P C 1.540 178.872 177.300 0.052 0.000 1.147 305 P CA 1.566 64.709 63.100 0.071 0.000 0.790 305 P CB -0.180 31.559 31.700 0.065 0.000 0.780 306 T N -4.004 110.572 114.554 0.038 0.000 3.113 306 T HA 0.072 4.423 4.350 0.001 0.000 0.256 306 T C 0.822 175.549 174.700 0.044 0.000 1.131 306 T CA 0.182 62.306 62.100 0.040 0.000 1.074 306 T CB -0.866 68.026 68.868 0.041 0.000 0.944 306 T HN 0.009 nan 8.240 nan 0.000 0.516 307 I N 3.989 124.584 120.570 0.041 0.000 2.243 307 I HA 0.228 4.399 4.170 0.001 0.000 0.297 307 I C 0.401 176.545 176.117 0.046 0.000 1.161 307 I CA -0.600 60.730 61.300 0.050 0.000 1.298 307 I CB -0.081 37.947 38.000 0.047 0.000 1.475 307 I HN 0.288 nan 8.210 nan 0.000 0.561 308 N N 5.860 124.586 118.700 0.043 0.000 2.351 308 N HA 0.146 4.887 4.740 0.001 0.000 0.254 308 N C -0.062 175.465 175.510 0.029 0.000 1.241 308 N CA -0.503 52.570 53.050 0.038 0.000 0.883 308 N CB 0.551 39.059 38.487 0.036 0.000 1.202 308 N HN 0.456 nan 8.380 nan 0.000 0.512 309 R N 0.141 120.660 120.500 0.032 0.000 2.604 309 R HA 0.488 4.828 4.340 0.001 0.000 0.281 309 R C -1.959 174.362 176.300 0.034 0.000 1.020 309 R CA -0.831 55.279 56.100 0.016 0.000 0.899 309 R CB 1.328 31.629 30.300 0.002 0.000 1.205 309 R HN 0.147 nan 8.270 nan 0.000 0.450 310 L N 2.665 123.896 121.223 0.014 0.000 2.322 310 L HA 0.536 4.877 4.340 0.001 0.000 0.281 310 L C -1.244 175.629 176.870 0.006 0.000 1.014 310 L CA 0.083 54.951 54.840 0.046 0.000 0.815 310 L CB 1.830 43.933 42.059 0.072 0.000 1.247 310 L HN 0.674 nan 8.230 nan 0.000 0.421 311 E N 4.390 124.632 120.200 0.069 0.000 2.256 311 E HA 0.606 4.956 4.350 0.001 0.000 0.268 311 E C -1.525 175.142 176.600 0.112 0.000 0.877 311 E CA -0.850 55.593 56.400 0.071 0.000 0.757 311 E CB 2.669 32.436 29.700 0.112 0.000 1.183 311 E HN 0.403 nan 8.360 nan 0.000 0.418 312 V N 1.605 121.573 119.914 0.089 0.000 2.588 312 V HA 0.829 4.950 4.120 0.001 0.000 0.304 312 V C 0.213 176.250 176.094 -0.095 0.000 1.042 312 V CA -0.587 61.727 62.300 0.024 0.000 0.877 312 V CB 1.847 33.758 31.823 0.147 0.000 0.996 312 V HN 0.818 nan 8.190 nan 0.000 0.425 313 G N 1.363 109.902 108.800 -0.435 0.000 2.682 313 G HA2 0.868 4.828 3.960 0.001 0.000 0.290 313 G HA3 0.868 4.828 3.960 0.001 0.000 0.290 313 G C -0.294 174.491 174.900 -0.192 0.000 1.425 313 G CA 0.168 45.084 45.100 -0.307 0.000 0.807 313 G HN 1.573 nan 8.290 nan 0.000 0.482 314 G N -0.367 108.453 108.800 0.032 0.000 2.466 314 G HA2 0.050 4.011 3.960 0.001 0.000 0.316 314 G HA3 0.050 4.011 3.960 0.001 0.000 0.316 314 G C -0.851 174.109 174.900 0.100 0.000 1.270 314 G CA -0.045 45.136 45.100 0.134 0.000 0.982 314 G HN 0.770 nan 8.290 nan 0.000 0.506 315 D N 1.332 121.815 120.400 0.139 0.000 2.934 315 D HA 0.392 5.032 4.640 0.001 0.000 0.237 315 D C 0.947 177.221 176.300 -0.043 0.000 1.158 315 D CA 0.995 55.030 54.000 0.057 0.000 0.971 315 D CB -0.649 40.196 40.800 0.074 0.000 1.123 315 D HN 0.796 nan 8.370 nan 0.000 0.467 316 I N -3.520 116.989 120.570 -0.102 0.000 3.191 316 I HA 0.421 4.592 4.170 0.001 0.000 0.313 316 I C -0.918 175.140 176.117 -0.098 0.000 1.193 316 I CA -1.328 59.868 61.300 -0.172 0.000 0.968 316 I CB 2.483 40.249 38.000 -0.390 0.000 1.262 316 I HN -0.306 nan 8.210 nan 0.000 0.456 317 Q N 2.721 122.466 119.800 -0.092 0.000 2.347 317 Q HA 0.468 4.808 4.340 0.001 0.000 0.262 317 Q C -1.691 174.230 176.000 -0.131 0.000 0.980 317 Q CA -0.878 54.880 55.803 -0.075 0.000 0.867 317 Q CB 1.883 30.589 28.738 -0.053 0.000 1.242 317 Q HN 0.712 nan 8.270 nan 0.000 0.453 318 L N 4.734 125.879 121.223 -0.130 0.000 2.278 318 L HA 0.273 4.613 4.340 0.001 0.000 0.287 318 L C 0.777 177.481 176.870 -0.275 0.000 1.072 318 L CA 0.696 55.386 54.840 -0.251 0.000 0.819 318 L CB 1.133 43.029 42.059 -0.272 0.000 1.176 318 L HN 0.868 nan 8.230 nan 0.000 0.435 319 T N 0.795 115.148 114.554 -0.334 0.000 3.015 319 T HA 0.193 4.543 4.350 0.001 0.000 0.250 319 T C 0.567 175.159 174.700 -0.180 0.000 1.057 319 T CA 0.240 62.209 62.100 -0.218 0.000 1.066 319 T CB -0.222 68.460 68.868 -0.309 0.000 0.959 319 T HN 0.629 nan 8.240 nan 0.000 0.488 320 H N -0.651 118.101 119.070 -0.529 0.000 3.112 320 H HA 0.549 5.106 4.556 0.001 0.000 0.347 320 H C -2.333 172.730 175.328 -0.443 0.000 1.188 320 H CA -0.463 55.344 56.048 -0.403 0.000 1.240 320 H CB 2.399 32.062 29.762 -0.165 0.000 1.920 320 H HN 0.066 nan 8.280 nan 0.000 0.535 321 V N 3.690 123.012 119.914 -0.987 0.000 2.686 321 V HA 0.182 4.303 4.120 0.001 0.000 0.306 321 V C -0.636 175.175 176.094 -0.473 0.000 1.065 321 V CA -0.695 61.297 62.300 -0.514 0.000 0.894 321 V CB 1.933 33.607 31.823 -0.247 0.000 1.004 321 V HN 0.658 nan 8.190 nan 0.000 0.424 322 Q N 3.277 122.986 119.800 -0.151 0.000 2.339 322 Q HA 0.650 4.991 4.340 0.001 0.000 0.268 322 Q C -0.301 175.719 176.000 0.033 0.000 1.027 322 Q CA -0.270 55.526 55.803 -0.011 0.000 0.759 322 Q CB 1.803 30.598 28.738 0.095 0.000 1.244 322 Q HN 0.999 nan 8.270 nan 0.000 0.464 323 T N 0.000 114.584 114.554 0.051 0.000 3.816 323 T HA 0.000 4.350 4.350 0.001 0.000 0.228 323 T CA 0.000 62.135 62.100 0.058 0.000 1.349 323 T CB 0.000 68.918 68.868 0.083 0.000 0.612 323 T HN 0.000 nan 8.240 nan 0.000 0.658