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 3p5i_1_C DATA FIRST_RESID 197 DATA SEQUENCE QGWKYFKGNF YYFSLIPKTW YSAEQFcVSR NSHLTSVTSE SEQEFLYKTA DATA SEQUENCE GGLIYWIGLT KAGMEGDWSW VDDTPFNKVQ SARFWIPGEP NNAGNNEHcG DATA SEQUENCE NIKAPSLQAW NDAPcDKTFL FIcKRPYVP 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 197 Q HA 0.000 nan 4.340 nan 0.000 0.214 197 Q C 0.000 176.162 176.000 0.270 0.000 1.003 197 Q CA 0.000 55.951 55.803 0.247 0.000 1.022 197 Q CB 0.000 28.827 28.738 0.149 0.000 1.108 198 G N -0.193 108.716 108.800 0.181 0.000 2.175 198 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 198 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 198 G C -0.768 174.169 174.900 0.061 0.000 0.982 198 G CA 0.029 45.148 45.100 0.032 0.000 0.641 198 G HN 0.316 nan 8.290 nan 0.000 0.527 199 W N 2.057 123.540 121.300 0.305 0.000 2.332 199 W HA 0.657 5.317 4.660 -0.000 0.000 0.306 199 W C 0.564 177.372 176.519 0.483 0.000 1.149 199 W CA -0.648 56.934 57.345 0.395 0.000 1.271 199 W CB 0.861 30.448 29.460 0.211 0.000 1.243 199 W HN -0.028 nan 8.180 nan 0.000 0.459 200 K N 3.499 124.369 120.400 0.782 0.000 2.185 200 K HA 0.270 4.590 4.320 -0.000 0.000 0.269 200 K C -1.056 176.006 176.600 0.769 0.000 0.987 200 K CA -1.162 55.542 56.287 0.695 0.000 0.865 200 K CB 1.671 34.513 32.500 0.570 0.000 1.090 200 K HN 0.324 nan 8.250 nan 0.000 0.450 201 Y N 3.035 123.558 120.300 0.371 0.000 2.304 201 Y HA 0.360 4.909 4.550 -0.000 0.000 0.328 201 Y C -1.138 174.734 175.900 -0.046 0.000 1.123 201 Y CA -0.726 57.322 58.100 -0.088 0.000 1.218 201 Y CB 0.534 38.778 38.460 -0.360 0.000 1.207 201 Y HN 0.562 nan 8.280 nan 0.000 0.495 202 F N 6.359 125.702 119.950 -1.012 0.000 2.839 202 F HA 0.307 4.834 4.527 -0.000 0.000 0.344 202 F C -0.699 174.565 175.800 -0.893 0.000 1.242 202 F CA -1.232 56.169 58.000 -0.999 0.000 1.091 202 F CB 0.816 38.937 39.000 -1.465 0.000 1.374 202 F HN 0.627 nan 8.300 nan 0.000 0.553 203 K N 4.995 124.572 120.400 -1.371 0.000 3.451 203 K HA -0.189 4.131 4.320 -0.000 0.000 0.273 203 K C 0.874 177.167 176.600 -0.512 0.000 0.944 203 K CA 1.027 56.779 56.287 -0.892 0.000 0.734 203 K CB -1.550 30.356 32.500 -0.991 0.000 1.437 203 K HN 1.520 nan 8.250 nan 0.000 0.454 204 G N -0.578 107.920 108.800 -0.504 0.000 2.176 204 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 204 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 204 G C -0.154 174.721 174.900 -0.042 0.000 0.979 204 G CA 0.290 45.356 45.100 -0.056 0.000 0.641 204 G HN 0.476 nan 8.290 nan 0.000 0.530 205 N N -0.663 117.875 118.700 -0.270 0.000 2.262 205 N HA 0.680 5.420 4.740 -0.000 0.000 0.295 205 N C -1.287 174.072 175.510 -0.251 0.000 1.161 205 N CA -0.453 52.484 53.050 -0.187 0.000 0.767 205 N CB 1.439 39.763 38.487 -0.272 0.000 1.499 205 N HN -0.009 nan 8.380 nan 0.000 0.476 206 F N 1.107 121.105 119.950 0.079 0.000 2.422 206 F HA 0.447 4.974 4.527 -0.000 0.000 0.333 206 F C -0.244 175.764 175.800 0.347 0.000 1.095 206 F CA -0.345 57.861 58.000 0.343 0.000 1.038 206 F CB 0.873 40.077 39.000 0.339 0.000 1.156 206 F HN 0.307 nan 8.300 nan 0.000 0.483 207 Y N 1.638 122.432 120.300 0.823 0.000 2.409 207 Y HA 0.396 4.947 4.550 0.000 0.000 0.343 207 Y C -1.171 174.969 175.900 0.401 0.000 0.973 207 Y CA -1.170 57.280 58.100 0.583 0.000 1.064 207 Y CB 1.745 40.514 38.460 0.516 0.000 1.207 207 Y HN 0.491 nan 8.280 nan 0.000 0.452 208 Y N 3.797 124.039 120.300 -0.096 0.000 2.326 208 Y HA 0.537 5.087 4.550 0.000 0.000 0.331 208 Y C -1.729 173.966 175.900 -0.341 0.000 0.962 208 Y CA -1.549 56.244 58.100 -0.512 0.000 1.167 208 Y CB 0.548 38.156 38.460 -1.420 0.000 1.148 208 Y HN 0.530 nan 8.280 nan 0.000 0.463 209 F N 5.089 124.655 119.950 -0.641 0.000 2.391 209 F HA 0.308 4.835 4.527 0.000 0.000 0.359 209 F C 0.791 176.170 175.800 -0.702 0.000 1.122 209 F CA -0.708 56.959 58.000 -0.556 0.000 1.120 209 F CB 1.066 39.739 39.000 -0.545 0.000 1.142 209 F HN 0.542 nan 8.300 nan 0.000 0.483 210 S N 3.765 119.167 115.700 -0.496 0.000 2.600 210 S HA 0.320 4.790 4.470 -0.000 0.000 0.265 210 S C 0.651 175.033 174.600 -0.364 0.000 1.325 210 S CA -0.673 57.113 58.200 -0.689 0.000 1.002 210 S CB 1.009 63.319 63.200 -1.484 0.000 0.921 210 S HN 0.728 nan 8.310 nan 0.000 0.554 211 L N 0.334 121.382 121.223 -0.291 0.000 2.513 211 L HA 0.430 4.770 4.340 -0.000 0.000 0.222 211 L C 0.060 176.851 176.870 -0.131 0.000 1.096 211 L CA 0.303 55.045 54.840 -0.163 0.000 0.857 211 L CB -0.069 41.930 42.059 -0.100 0.000 1.026 211 L HN 0.588 nan 8.230 nan 0.000 0.469 212 I N 1.096 121.576 120.570 -0.149 0.000 2.474 212 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 212 I C -2.354 173.769 176.117 0.010 0.000 1.005 212 I CA -2.007 59.260 61.300 -0.056 0.000 1.113 212 I CB 2.448 40.441 38.000 -0.013 0.000 1.289 212 I HN -0.239 nan 8.210 nan 0.000 0.436 213 P HA 0.410 nan 4.420 nan 0.000 0.286 213 P C -1.424 175.999 177.300 0.206 0.000 1.261 213 P CA -0.598 62.583 63.100 0.135 0.000 0.821 213 P CB 1.469 33.180 31.700 0.019 0.000 1.013 214 K N -0.167 120.431 120.400 0.330 0.000 2.533 214 K HA 0.425 4.745 4.320 -0.000 0.000 0.272 214 K C 0.053 176.879 176.600 0.377 0.000 0.985 214 K CA -0.707 55.723 56.287 0.238 0.000 0.876 214 K CB 1.587 34.134 32.500 0.079 0.000 1.452 214 K HN 0.460 nan 8.250 nan 0.000 0.439 215 T N -2.357 112.357 114.554 0.267 0.000 2.734 215 T HA -0.031 4.319 4.350 -0.000 0.000 0.314 215 T C 0.978 175.748 174.700 0.117 0.000 1.057 215 T CA -0.198 62.109 62.100 0.344 0.000 1.047 215 T CB 0.423 69.420 68.868 0.215 0.000 0.991 215 T HN 0.774 nan 8.240 nan 0.000 0.540 216 W N 0.580 121.612 121.300 -0.446 0.000 2.335 216 W HA -0.185 4.475 4.660 -0.000 0.000 0.311 216 W C 2.178 178.463 176.519 -0.390 0.000 1.213 216 W CA 1.415 58.150 57.345 -1.016 0.000 1.274 216 W CB -0.573 28.138 29.460 -1.249 0.000 1.148 216 W HN 0.841 nan 8.180 nan 0.000 0.498 217 Y N 0.543 120.838 120.300 -0.009 0.000 2.263 217 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 217 Y C 2.598 178.387 175.900 -0.185 0.000 1.130 217 Y CA 2.201 60.262 58.100 -0.065 0.000 1.179 217 Y CB -0.778 37.762 38.460 0.135 0.000 0.998 217 Y HN -0.178 nan 8.280 nan 0.000 0.532 218 S N 0.104 115.693 115.700 -0.184 0.000 2.399 218 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 218 S C 2.236 176.588 174.600 -0.414 0.000 1.022 218 S CA 0.899 58.953 58.200 -0.244 0.000 0.983 218 S CB -0.635 62.529 63.200 -0.060 0.000 0.803 218 S HN 0.620 nan 8.310 nan 0.000 0.480 219 A N 1.554 124.035 122.820 -0.566 0.000 1.877 219 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 219 A C 2.029 179.120 177.584 -0.822 0.000 1.186 219 A CA 1.912 53.319 52.037 -1.049 0.000 0.620 219 A CB -0.712 17.710 19.000 -0.963 0.000 0.822 219 A HN 0.459 nan 8.150 nan 0.000 0.443 220 E N 0.051 119.771 120.200 -0.800 0.000 2.085 220 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 220 E C 2.124 178.430 176.600 -0.490 0.000 0.994 220 E CA 1.800 57.806 56.400 -0.658 0.000 0.801 220 E CB -0.321 28.884 29.700 -0.826 0.000 0.743 220 E HN 0.588 nan 8.360 nan 0.000 0.453 221 Q N -0.697 118.739 119.800 -0.608 0.000 2.084 221 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 221 Q C 2.224 178.085 176.000 -0.231 0.000 0.978 221 Q CA 1.507 57.054 55.803 -0.427 0.000 0.844 221 Q CB -0.476 28.000 28.738 -0.436 0.000 0.898 221 Q HN 0.443 nan 8.270 nan 0.000 0.426 222 F N 0.680 120.420 119.950 -0.349 0.000 2.102 222 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 222 F C 2.364 178.070 175.800 -0.156 0.000 1.105 222 F CA 1.232 59.101 58.000 -0.217 0.000 1.239 222 F CB -0.236 38.638 39.000 -0.210 0.000 0.991 222 F HN 0.044 nan 8.300 nan 0.000 0.474 223 c N -0.219 118.412 118.600 0.052 0.000 2.413 223 c HA -0.167 4.402 4.570 -0.000 0.000 0.276 223 c C 2.800 176.802 174.090 -0.147 0.000 1.236 223 c CA 1.088 57.440 56.329 0.039 0.000 1.735 223 c CB -1.251 41.292 42.510 0.056 0.000 2.031 223 c HN 0.432 nan 8.230 nan 0.000 0.474 224 V N 2.006 121.787 119.914 -0.221 0.000 2.332 224 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 224 V C 2.647 178.603 176.094 -0.230 0.000 1.055 224 V CA 2.515 64.657 62.300 -0.263 0.000 1.038 224 V CB -1.010 30.686 31.823 -0.212 0.000 0.651 224 V HN 0.780 nan 8.190 nan 0.000 0.450 225 S N 0.228 115.778 115.700 -0.249 0.000 2.469 225 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 225 S C 1.594 176.028 174.600 -0.278 0.000 0.998 225 S CA 0.872 58.918 58.200 -0.257 0.000 0.957 225 S CB -0.275 62.747 63.200 -0.296 0.000 0.764 225 S HN 0.540 nan 8.310 nan 0.000 0.514 226 R N 1.347 121.671 120.500 -0.294 0.000 2.609 226 R HA 0.275 4.614 4.340 -0.000 0.000 0.326 226 R C 0.047 176.249 176.300 -0.164 0.000 1.090 226 R CA 0.093 56.069 56.100 -0.207 0.000 1.072 226 R CB -1.080 29.140 30.300 -0.134 0.000 1.330 226 R HN 0.484 nan 8.270 nan 0.000 0.572 227 N N 1.045 119.631 118.700 -0.190 0.000 2.740 227 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 227 N C -0.996 174.396 175.510 -0.196 0.000 1.062 227 N CA 0.986 53.920 53.050 -0.194 0.000 0.704 227 N CB -0.764 37.609 38.487 -0.190 0.000 0.968 227 N HN 0.518 nan 8.380 nan 0.000 0.547 228 S N -2.027 113.550 115.700 -0.205 0.000 2.819 228 S HA 0.708 5.178 4.470 -0.000 0.000 0.299 228 S C -0.981 173.424 174.600 -0.326 0.000 1.192 228 S CA -0.945 57.175 58.200 -0.133 0.000 0.847 228 S CB 2.465 65.761 63.200 0.160 0.000 1.224 228 S HN 0.207 nan 8.310 nan 0.000 0.537 229 H N -0.615 118.495 119.070 0.068 0.000 2.980 229 H HA 0.468 5.024 4.556 -0.000 0.000 0.367 229 H C -0.780 174.581 175.328 0.055 0.000 1.206 229 H CA -0.714 55.353 56.048 0.032 0.000 1.126 229 H CB 1.339 31.124 29.762 0.039 0.000 1.838 229 H HN 0.552 nan 8.280 nan 0.000 0.552 230 L N 1.440 122.744 121.223 0.135 0.000 2.559 230 L HA -0.064 4.276 4.340 -0.000 0.000 0.282 230 L C 1.249 178.225 176.870 0.177 0.000 1.232 230 L CA 0.658 55.564 54.840 0.111 0.000 0.885 230 L CB 0.131 42.156 42.059 -0.057 0.000 1.131 230 L HN 0.510 nan 8.230 nan 0.000 0.498 231 T N 2.603 117.253 114.554 0.159 0.000 2.928 231 T HA 0.133 4.483 4.350 -0.000 0.000 0.305 231 T C 0.424 175.126 174.700 0.004 0.000 1.035 231 T CA -0.585 61.575 62.100 0.101 0.000 1.145 231 T CB 0.302 69.260 68.868 0.149 0.000 0.963 231 T HN 0.756 nan 8.240 nan 0.000 0.545 232 S N 3.197 118.750 115.700 -0.244 0.000 2.669 232 S HA 0.703 5.173 4.470 -0.000 0.000 0.270 232 S C -0.609 173.528 174.600 -0.772 0.000 1.225 232 S CA -0.862 56.728 58.200 -1.017 0.000 0.991 232 S CB 1.424 63.971 63.200 -1.089 0.000 0.987 232 S HN 0.561 nan 8.310 nan 0.000 0.552 233 V N 1.378 120.661 119.914 -1.051 0.000 2.524 233 V HA 0.530 4.650 4.120 -0.000 0.000 0.297 233 V C 0.419 176.463 176.094 -0.084 0.000 1.035 233 V CA -0.214 61.926 62.300 -0.266 0.000 0.867 233 V CB 1.275 33.157 31.823 0.097 0.000 1.004 233 V HN 1.192 nan 8.190 nan 0.000 0.426 234 T N -1.056 113.481 114.554 -0.029 0.000 3.209 234 T HA 0.386 4.736 4.350 -0.000 0.000 0.295 234 T C 0.222 175.016 174.700 0.156 0.000 0.977 234 T CA 0.333 62.485 62.100 0.086 0.000 0.922 234 T CB 0.232 69.097 68.868 -0.005 0.000 1.152 234 T HN 0.929 nan 8.240 nan 0.000 0.527 235 S N -0.600 115.194 115.700 0.155 0.000 2.565 235 S HA 0.449 4.918 4.470 -0.000 0.000 0.269 235 S C 0.498 175.226 174.600 0.212 0.000 1.153 235 S CA -0.534 57.789 58.200 0.205 0.000 0.835 235 S CB 1.853 65.139 63.200 0.144 0.000 1.122 235 S HN 0.129 nan 8.310 nan 0.000 0.462 236 E N 1.253 121.635 120.200 0.303 0.000 2.077 236 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 236 E C 1.838 178.518 176.600 0.133 0.000 0.989 236 E CA 1.941 58.512 56.400 0.284 0.000 0.800 236 E CB -0.267 29.581 29.700 0.247 0.000 0.746 236 E HN 0.771 nan 8.360 nan 0.000 0.452 237 S N 0.060 115.845 115.700 0.141 0.000 2.402 237 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 237 S C 2.016 176.670 174.600 0.090 0.000 1.021 237 S CA 1.303 59.601 58.200 0.162 0.000 0.974 237 S CB -0.197 63.145 63.200 0.238 0.000 0.800 237 S HN 0.401 nan 8.310 nan 0.000 0.484 238 E N 0.956 121.195 120.200 0.065 0.000 2.072 238 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 238 E C 2.296 178.774 176.600 -0.204 0.000 0.985 238 E CA 1.147 57.467 56.400 -0.133 0.000 0.801 238 E CB -0.254 29.470 29.700 0.041 0.000 0.750 238 E HN 0.613 nan 8.360 nan 0.000 0.452 239 Q N 1.211 120.892 119.800 -0.197 0.000 2.096 239 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 239 Q C 1.903 177.860 176.000 -0.072 0.000 0.982 239 Q CA 2.194 57.859 55.803 -0.231 0.000 0.850 239 Q CB -0.160 28.223 28.738 -0.591 0.000 0.901 239 Q HN 0.367 nan 8.270 nan 0.000 0.422 240 E N -1.106 119.050 120.200 -0.073 0.000 2.051 240 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 240 E C 1.743 178.051 176.600 -0.486 0.000 0.991 240 E CA 1.170 57.436 56.400 -0.225 0.000 0.799 240 E CB -0.346 29.307 29.700 -0.078 0.000 0.748 240 E HN 0.494 nan 8.360 nan 0.000 0.449 241 F N 1.445 121.056 119.950 -0.564 0.000 2.095 241 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 241 F C 1.891 177.364 175.800 -0.544 0.000 1.104 241 F CA 1.516 59.093 58.000 -0.704 0.000 1.232 241 F CB -0.286 37.895 39.000 -1.365 0.000 0.987 241 F HN 0.004 nan 8.300 nan 0.000 0.475 242 L N -0.549 120.358 121.223 -0.527 0.000 2.027 242 L HA -0.230 4.110 4.340 -0.000 0.000 0.206 242 L C 2.640 179.366 176.870 -0.241 0.000 1.074 242 L CA 1.844 56.459 54.840 -0.375 0.000 0.745 242 L CB -1.309 40.657 42.059 -0.155 0.000 0.898 242 L HN 0.438 nan 8.230 nan 0.000 0.433 243 Y N 0.137 120.323 120.300 -0.189 0.000 2.263 243 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 243 Y C 2.287 178.090 175.900 -0.161 0.000 1.130 243 Y CA 0.649 58.678 58.100 -0.118 0.000 1.179 243 Y CB -0.697 37.720 38.460 -0.072 0.000 0.998 243 Y HN -0.068 nan 8.280 nan 0.000 0.532 244 K N 0.146 120.071 120.400 -0.790 0.000 2.057 244 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 244 K C 1.983 178.321 176.600 -0.436 0.000 1.049 244 K CA 1.941 57.885 56.287 -0.571 0.000 0.931 244 K CB -0.338 31.783 32.500 -0.631 0.000 0.714 244 K HN 0.355 nan 8.250 nan 0.000 0.440 245 T N 0.977 115.154 114.554 -0.628 0.000 2.904 245 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 245 T C 1.955 176.258 174.700 -0.662 0.000 1.059 245 T CA 1.109 62.725 62.100 -0.807 0.000 1.137 245 T CB -0.138 67.888 68.868 -1.404 0.000 0.879 245 T HN 0.293 nan 8.240 nan 0.000 0.467 246 A N 1.074 123.674 122.820 -0.367 0.000 1.933 246 A HA 0.313 4.632 4.320 -0.000 0.000 0.218 246 A C 1.995 179.612 177.584 0.055 0.000 1.175 246 A CA 1.247 53.258 52.037 -0.043 0.000 0.628 246 A CB -1.329 17.761 19.000 0.150 0.000 0.814 246 A HN 0.796 nan 8.150 nan 0.000 0.444 247 G N -1.662 107.122 108.800 -0.026 0.000 2.393 247 G HA2 0.156 4.116 3.960 -0.000 0.000 0.299 247 G HA3 0.156 4.116 3.960 -0.000 0.000 0.299 247 G C 1.454 176.374 174.900 0.034 0.000 0.990 247 G CA 1.041 46.134 45.100 -0.011 0.000 1.118 247 G HN 2.115 nan 8.290 nan 0.000 0.513 248 G N -1.837 107.003 108.800 0.066 0.000 2.199 248 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 248 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 248 G C 0.546 175.465 174.900 0.032 0.000 0.982 248 G CA 0.573 45.698 45.100 0.042 0.000 0.632 248 G HN 1.301 nan 8.290 nan 0.000 0.529 249 L N 0.871 122.133 121.223 0.065 0.000 2.399 249 L HA 0.600 4.940 4.340 -0.000 0.000 0.266 249 L C 0.911 177.754 176.870 -0.045 0.000 1.114 249 L CA -0.971 53.847 54.840 -0.037 0.000 0.804 249 L CB 1.141 43.126 42.059 -0.124 0.000 1.146 249 L HN 0.055 nan 8.230 nan 0.000 0.451 250 I N 1.651 122.102 120.570 -0.199 0.000 2.331 250 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 250 I C -1.005 174.888 176.117 -0.373 0.000 0.998 250 I CA -0.308 60.855 61.300 -0.228 0.000 1.267 250 I CB 0.622 38.416 38.000 -0.344 0.000 1.386 250 I HN 0.366 nan 8.210 nan 0.000 0.476 251 Y N 3.610 123.822 120.300 -0.147 0.000 2.391 251 Y HA 0.300 4.850 4.550 -0.000 0.000 0.341 251 Y C -0.382 175.516 175.900 -0.003 0.000 0.965 251 Y CA -0.745 57.328 58.100 -0.045 0.000 1.067 251 Y CB 1.387 39.853 38.460 0.010 0.000 1.199 251 Y HN 0.504 nan 8.280 nan 0.000 0.450 252 W N 5.597 127.056 121.300 0.266 0.000 2.257 252 W HA 0.309 4.969 4.660 0.001 0.000 0.337 252 W C 0.285 176.949 176.519 0.241 0.000 1.321 252 W CA -0.235 57.280 57.345 0.282 0.000 1.267 252 W CB 0.385 30.059 29.460 0.356 0.000 1.187 252 W HN 0.386 nan 8.180 nan 0.000 0.565 253 I N -0.262 120.636 120.570 0.548 0.000 3.436 253 I HA 0.750 4.920 4.170 -0.000 0.000 0.296 253 I C 1.113 177.534 176.117 0.508 0.000 1.143 253 I CA -1.233 60.287 61.300 0.367 0.000 1.009 253 I CB 1.157 39.268 38.000 0.185 0.000 1.301 253 I HN 0.467 nan 8.210 nan 0.000 0.503 254 G N 1.657 110.756 108.800 0.499 0.000 3.279 254 G HA2 0.252 4.212 3.960 -0.000 0.000 0.230 254 G HA3 0.252 4.212 3.960 -0.000 0.000 0.230 254 G C 0.298 175.634 174.900 0.727 0.000 1.230 254 G CA -0.202 45.278 45.100 0.634 0.000 0.891 254 G HN 0.374 nan 8.290 nan 0.000 0.518 255 L N 1.138 122.619 121.223 0.429 0.000 2.319 255 L HA 0.470 4.810 4.340 -0.000 0.000 0.280 255 L C 0.190 177.105 176.870 0.074 0.000 1.099 255 L CA 0.096 54.906 54.840 -0.050 0.000 0.828 255 L CB 1.526 43.295 42.059 -0.483 0.000 1.150 255 L HN 0.045 nan 8.230 nan 0.000 0.442 256 T N 3.375 117.952 114.554 0.039 0.000 2.942 256 T HA 0.281 4.631 4.350 -0.000 0.000 0.327 256 T C -0.827 173.676 174.700 -0.328 0.000 1.360 256 T CA -0.817 61.131 62.100 -0.254 0.000 1.055 256 T CB 1.306 69.682 68.868 -0.821 0.000 1.261 256 T HN 0.441 nan 8.240 nan 0.000 0.485 257 K N 1.703 121.709 120.400 -0.656 0.000 2.326 257 K HA 0.676 4.996 4.320 -0.000 0.000 0.275 257 K C -0.474 175.858 176.600 -0.446 0.000 1.018 257 K CA -0.414 55.428 56.287 -0.743 0.000 0.962 257 K CB 1.006 32.982 32.500 -0.874 0.000 0.953 257 K HN 0.645 nan 8.250 nan 0.000 0.475 258 A N 1.552 124.156 122.820 -0.360 0.000 2.517 258 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 258 A C -0.384 177.080 177.584 -0.199 0.000 1.050 258 A CA -0.041 51.855 52.037 -0.233 0.000 0.694 258 A CB 1.603 20.516 19.000 -0.145 0.000 1.277 258 A HN 0.837 nan 8.150 nan 0.000 0.400 259 G N 0.371 109.072 108.800 -0.166 0.000 2.661 259 G HA2 0.045 4.005 3.960 -0.000 0.000 0.685 259 G HA3 0.045 4.005 3.960 -0.000 0.000 0.685 259 G C 0.453 175.262 174.900 -0.151 0.000 1.298 259 G CA -0.065 44.956 45.100 -0.132 0.000 0.855 259 G HN 1.072 nan 8.290 nan 0.000 0.560 260 M N 0.151 119.682 119.600 -0.116 0.000 2.419 260 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 260 M C 1.877 178.103 176.300 -0.123 0.000 1.082 260 M CA 1.371 56.603 55.300 -0.113 0.000 1.119 260 M CB -0.239 32.313 32.600 -0.080 0.000 1.398 260 M HN 0.560 nan 8.290 nan 0.000 0.453 261 E N 0.355 120.482 120.200 -0.122 0.000 2.442 261 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 261 E C 1.279 177.770 176.600 -0.181 0.000 1.030 261 E CA 0.636 56.964 56.400 -0.121 0.000 0.869 261 E CB -0.171 29.479 29.700 -0.084 0.000 0.857 261 E HN 0.583 nan 8.360 nan 0.000 0.505 262 G N 2.725 111.380 108.800 -0.242 0.000 2.246 262 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.273 262 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.273 262 G C -0.439 174.189 174.900 -0.453 0.000 1.055 262 G CA 0.280 45.158 45.100 -0.370 0.000 0.851 262 G HN 0.147 nan 8.290 nan 0.000 0.500 263 D N -0.711 119.492 120.400 -0.329 0.000 2.372 263 D HA 0.292 4.932 4.640 -0.000 0.000 0.243 263 D C 0.936 176.960 176.300 -0.461 0.000 1.121 263 D CA 0.022 53.844 54.000 -0.297 0.000 0.898 263 D CB 0.508 41.237 40.800 -0.117 0.000 1.202 263 D HN 0.336 nan 8.370 nan 0.000 0.428 264 W N 1.002 122.031 121.300 -0.451 0.000 2.150 264 W HA 0.205 4.865 4.660 0.000 0.000 0.341 264 W C 1.000 177.014 176.519 -0.841 0.000 1.276 264 W CA -0.052 56.838 57.345 -0.759 0.000 1.238 264 W CB 0.527 29.314 29.460 -1.123 0.000 1.128 264 W HN 0.222 nan 8.180 nan 0.000 0.581 265 S N 0.860 116.324 115.700 -0.394 0.000 2.638 265 S HA 0.612 5.082 4.470 -0.000 0.000 0.274 265 S C -1.691 172.796 174.600 -0.189 0.000 1.157 265 S CA -1.308 56.773 58.200 -0.198 0.000 0.826 265 S CB 1.063 64.231 63.200 -0.053 0.000 1.139 265 S HN 0.460 nan 8.310 nan 0.000 0.474 266 W N 0.757 122.191 121.300 0.224 0.000 2.478 266 W HA 0.573 5.232 4.660 -0.000 0.000 0.318 266 W C 1.311 177.922 176.519 0.152 0.000 1.062 266 W CA -0.851 56.616 57.345 0.204 0.000 1.210 266 W CB 1.807 31.386 29.460 0.199 0.000 1.325 266 W HN 0.613 nan 8.180 nan 0.000 0.496 267 V N 3.084 123.276 119.914 0.462 0.000 2.626 267 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 267 V C 1.651 177.754 176.094 0.015 0.000 1.067 267 V CA 2.529 65.010 62.300 0.303 0.000 1.081 267 V CB -0.376 31.700 31.823 0.423 0.000 0.686 267 V HN 0.712 nan 8.190 nan 0.000 0.468 268 D N -1.787 118.597 120.400 -0.026 0.000 2.336 268 D HA -0.038 4.602 4.640 -0.000 0.000 0.229 268 D C 0.746 176.982 176.300 -0.108 0.000 1.061 268 D CA 0.768 54.565 54.000 -0.337 0.000 0.875 268 D CB -0.212 40.494 40.800 -0.158 0.000 0.904 268 D HN 0.523 nan 8.370 nan 0.000 0.525 269 D N -1.298 119.136 120.400 0.056 0.000 2.911 269 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 269 D C -0.519 175.879 176.300 0.162 0.000 1.041 269 D CA 1.090 55.155 54.000 0.108 0.000 1.013 269 D CB -2.159 38.669 40.800 0.047 0.000 1.093 269 D HN 0.287 nan 8.370 nan 0.000 0.431 270 T N 2.607 117.272 114.554 0.185 0.000 2.866 270 T HA 0.219 4.569 4.350 -0.000 0.000 0.293 270 T C -2.248 172.681 174.700 0.382 0.000 1.005 270 T CA -0.380 61.843 62.100 0.204 0.000 1.162 270 T CB 0.868 69.772 68.868 0.060 0.000 0.968 270 T HN -0.042 nan 8.240 nan 0.000 0.530 271 P HA 0.088 nan 4.420 nan 0.000 0.264 271 P C -0.397 177.174 177.300 0.451 0.000 1.193 271 P CA -0.333 62.955 63.100 0.314 0.000 0.763 271 P CB 0.192 32.014 31.700 0.203 0.000 0.810 272 F N 3.979 124.114 119.950 0.308 0.000 2.504 272 F HA 0.181 4.708 4.527 -0.000 0.000 0.369 272 F C 0.732 176.695 175.800 0.272 0.000 1.082 272 F CA -0.083 58.092 58.000 0.292 0.000 1.216 272 F CB 0.209 39.255 39.000 0.075 0.000 1.108 272 F HN 0.184 nan 8.300 nan 0.000 0.554 273 N N 6.469 125.001 118.700 -0.280 0.000 2.699 273 N HA 0.075 4.815 4.740 -0.000 0.000 0.232 273 N C 0.802 176.122 175.510 -0.317 0.000 1.027 273 N CA -0.117 52.846 53.050 -0.146 0.000 0.920 273 N CB 0.893 39.372 38.487 -0.013 0.000 1.148 273 N HN 0.853 nan 8.380 nan 0.000 0.509 274 K N 2.238 122.603 120.400 -0.058 0.000 2.057 274 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 274 K C 1.322 177.983 176.600 0.101 0.000 1.049 274 K CA 1.217 57.605 56.287 0.169 0.000 0.931 274 K CB 0.171 32.901 32.500 0.383 0.000 0.714 274 K HN 0.266 nan 8.250 nan 0.000 0.440 275 V N 1.500 121.450 119.914 0.060 0.000 2.252 275 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 275 V C 2.399 178.479 176.094 -0.024 0.000 1.056 275 V CA 1.864 64.181 62.300 0.028 0.000 1.022 275 V CB -0.463 31.374 31.823 0.023 0.000 0.641 275 V HN 0.461 nan 8.190 nan 0.000 0.445 276 Q N -0.667 119.108 119.800 -0.041 0.000 2.369 276 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 276 Q C 2.303 178.197 176.000 -0.177 0.000 0.963 276 Q CA 1.150 56.905 55.803 -0.081 0.000 0.894 276 Q CB -0.154 28.580 28.738 -0.006 0.000 0.965 276 Q HN 0.614 nan 8.270 nan 0.000 0.475 277 S N 0.418 116.063 115.700 -0.091 0.000 2.524 277 S HA 0.145 4.615 4.470 -0.000 0.000 0.216 277 S C 1.833 176.364 174.600 -0.114 0.000 0.987 277 S CA 0.424 58.616 58.200 -0.013 0.000 0.909 277 S CB 0.226 63.553 63.200 0.212 0.000 0.781 277 S HN 0.425 nan 8.310 nan 0.000 0.521 278 A N 3.069 125.876 122.820 -0.022 0.000 1.940 278 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 278 A C 2.069 179.628 177.584 -0.042 0.000 1.176 278 A CA 1.500 53.607 52.037 0.116 0.000 0.631 278 A CB -0.556 18.476 19.000 0.054 0.000 0.814 278 A HN 0.650 nan 8.150 nan 0.000 0.446 279 R N -2.028 118.248 120.500 -0.373 0.000 2.316 279 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 279 R C 0.640 176.666 176.300 -0.457 0.000 1.029 279 R CA 1.087 56.932 56.100 -0.424 0.000 1.018 279 R CB -0.405 29.565 30.300 -0.550 0.000 0.888 279 R HN 0.412 nan 8.270 nan 0.000 0.471 280 F N -0.474 119.176 119.950 -0.500 0.000 2.746 280 F HA 0.285 4.812 4.527 -0.000 0.000 0.297 280 F C 0.276 175.484 175.800 -0.986 0.000 1.113 280 F CA -1.456 55.937 58.000 -1.012 0.000 1.367 280 F CB -0.192 37.612 39.000 -1.994 0.000 1.111 280 F HN -0.073 nan 8.300 nan 0.000 0.590 281 W N 1.097 122.223 121.300 -0.291 0.000 2.261 281 W HA 0.421 5.081 4.660 -0.000 0.000 0.323 281 W C 0.335 176.822 176.519 -0.054 0.000 1.243 281 W CA -0.720 56.592 57.345 -0.057 0.000 1.210 281 W CB 0.293 29.766 29.460 0.023 0.000 1.149 281 W HN -0.283 nan 8.180 nan 0.000 0.562 282 I N 5.229 125.954 120.570 0.258 0.000 2.775 282 I HA -0.064 4.106 4.170 -0.000 0.000 0.290 282 I C -1.642 174.556 176.117 0.136 0.000 1.203 282 I CA -1.456 59.930 61.300 0.142 0.000 1.433 282 I CB 0.028 38.104 38.000 0.127 0.000 1.354 282 I HN 0.015 nan 8.210 nan 0.000 0.579 283 P HA -0.026 nan 4.420 nan 0.000 0.261 283 P C 0.746 178.071 177.300 0.041 0.000 1.173 283 P CA 0.893 64.019 63.100 0.044 0.000 0.760 283 P CB 0.456 32.168 31.700 0.019 0.000 0.783 284 G N 1.543 110.356 108.800 0.022 0.000 2.217 284 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.246 284 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.246 284 G C 0.044 174.943 174.900 -0.002 0.000 0.990 284 G CA -0.282 44.823 45.100 0.008 0.000 0.627 284 G HN 0.525 nan 8.290 nan 0.000 0.522 285 E N 1.449 121.664 120.200 0.024 0.000 2.222 285 E HA 0.518 4.868 4.350 -0.000 0.000 0.272 285 E C -2.474 173.927 176.600 -0.331 0.000 0.982 285 E CA -1.914 54.482 56.400 -0.006 0.000 0.842 285 E CB 1.831 31.671 29.700 0.232 0.000 1.144 285 E HN 0.257 nan 8.360 nan 0.000 0.397 286 P HA 0.139 nan 4.420 nan 0.000 0.279 286 P C -0.032 177.191 177.300 -0.129 0.000 1.239 286 P CA -0.251 62.621 63.100 -0.379 0.000 0.789 286 P CB 0.652 32.034 31.700 -0.530 0.000 0.933 287 N N 1.188 119.885 118.700 -0.004 0.000 2.159 287 N HA -0.044 4.696 4.740 -0.000 0.000 0.217 287 N C 0.302 175.834 175.510 0.037 0.000 1.223 287 N CA -0.370 52.685 53.050 0.009 0.000 0.896 287 N CB -0.936 37.560 38.487 0.016 0.000 1.064 287 N HN 0.214 nan 8.380 nan 0.000 0.518 288 N N 0.796 119.542 118.700 0.075 0.000 2.705 288 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 288 N C -0.566 174.967 175.510 0.039 0.000 1.008 288 N CA 0.734 53.828 53.050 0.073 0.000 0.742 288 N CB -1.473 37.058 38.487 0.072 0.000 0.906 288 N HN 0.628 nan 8.380 nan 0.000 0.541 289 A N 0.466 123.310 122.820 0.039 0.000 2.566 289 A HA 0.453 4.773 4.320 -0.000 0.000 0.245 289 A C 1.745 179.335 177.584 0.010 0.000 1.056 289 A CA 0.821 52.874 52.037 0.027 0.000 0.757 289 A CB -0.469 18.554 19.000 0.037 0.000 0.979 289 A HN 1.629 nan 8.150 nan 0.000 0.508 290 G N 2.696 111.503 108.800 0.012 0.000 2.225 290 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 290 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 290 G C 0.386 175.291 174.900 0.008 0.000 1.024 290 G CA 0.567 45.672 45.100 0.008 0.000 0.784 290 G HN 1.516 nan 8.290 nan 0.000 0.507 291 N N -0.867 117.845 118.700 0.020 0.000 2.696 291 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 291 N C 0.484 176.028 175.510 0.058 0.000 1.090 291 N CA 1.568 54.652 53.050 0.057 0.000 0.716 291 N CB -1.175 37.344 38.487 0.053 0.000 1.020 291 N HN 0.904 nan 8.380 nan 0.000 0.548 292 N N -0.127 118.498 118.700 -0.126 0.000 2.307 292 N HA 0.021 4.761 4.740 -0.000 0.000 0.248 292 N C -1.184 173.924 175.510 -0.670 0.000 1.322 292 N CA -0.032 52.782 53.050 -0.393 0.000 0.861 292 N CB 0.591 39.001 38.487 -0.128 0.000 1.303 292 N HN 0.205 nan 8.380 nan 0.000 0.498 293 E N 0.901 120.761 120.200 -0.566 0.000 2.103 293 E HA 0.155 4.505 4.350 -0.000 0.000 0.254 293 E C -0.571 175.970 176.600 -0.098 0.000 0.940 293 E CA -0.413 55.861 56.400 -0.210 0.000 0.771 293 E CB 0.522 30.256 29.700 0.057 0.000 1.153 293 E HN 0.321 nan 8.360 nan 0.000 0.428 294 H N -0.058 119.040 119.070 0.046 0.000 2.674 294 H HA 0.240 4.796 4.556 0.000 0.000 0.274 294 H C 0.003 175.219 175.328 -0.187 0.000 1.121 294 H CA -0.380 55.559 56.048 -0.182 0.000 1.132 294 H CB 0.236 29.837 29.762 -0.269 0.000 1.606 294 H HN 0.284 nan 8.280 nan 0.000 0.558 295 c N -0.019 118.675 118.600 0.157 0.000 2.971 295 c HA 0.820 5.390 4.570 -0.000 0.000 0.310 295 c C 0.942 175.295 174.090 0.439 0.000 1.285 295 c CA -0.792 55.533 56.329 -0.007 0.000 1.593 295 c CB 1.930 44.009 42.510 -0.719 0.000 2.076 295 c HN 0.581 nan 8.230 nan 0.000 0.472 296 G N 1.562 110.554 108.800 0.320 0.000 2.495 296 G HA2 0.656 4.616 3.960 -0.000 0.000 0.318 296 G HA3 0.656 4.616 3.960 -0.000 0.000 0.318 296 G C -1.197 173.928 174.900 0.376 0.000 1.257 296 G CA -0.316 44.899 45.100 0.192 0.000 0.962 296 G HN 0.883 nan 8.290 nan 0.000 0.483 297 N N 0.249 119.046 118.700 0.162 0.000 2.381 297 N HA 0.526 5.266 4.740 -0.000 0.000 0.294 297 N C -0.908 174.595 175.510 -0.012 0.000 1.216 297 N CA -1.052 52.018 53.050 0.034 0.000 0.803 297 N CB 1.650 39.864 38.487 -0.454 0.000 1.372 297 N HN 0.333 nan 8.380 nan 0.000 0.500 298 I N 0.498 121.095 120.570 0.045 0.000 2.331 298 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 298 I C 0.977 177.127 176.117 0.055 0.000 0.998 298 I CA -0.256 61.126 61.300 0.137 0.000 1.267 298 I CB 1.437 39.553 38.000 0.194 0.000 1.386 298 I HN 0.808 nan 8.210 nan 0.000 0.476 299 K N 4.942 125.370 120.400 0.046 0.000 2.493 299 K HA 0.343 4.663 4.320 -0.000 0.000 0.201 299 K C 0.347 176.950 176.600 0.004 0.000 1.355 299 K CA 0.056 56.331 56.287 -0.020 0.000 0.953 299 K CB 0.834 33.304 32.500 -0.049 0.000 1.316 299 K HN 0.637 nan 8.250 nan 0.000 0.522 300 A N 2.235 125.058 122.820 0.005 0.000 2.306 300 A HA 0.478 4.798 4.320 -0.000 0.000 0.330 300 A C -2.483 175.054 177.584 -0.078 0.000 1.146 300 A CA -1.576 50.440 52.037 -0.036 0.000 0.827 300 A CB 0.563 19.530 19.000 -0.055 0.000 1.178 300 A HN 0.144 nan 8.150 nan 0.000 0.490 301 P HA 0.177 nan 4.420 nan 0.000 0.220 301 P C -0.445 176.607 177.300 -0.414 0.000 1.806 301 P CA 0.456 63.504 63.100 -0.087 0.000 0.976 301 P CB 0.023 31.728 31.700 0.008 0.000 1.952 302 S N 0.241 115.417 115.700 -0.874 0.000 2.611 302 S HA 0.298 4.768 4.470 -0.000 0.000 0.268 302 S C 0.760 174.721 174.600 -1.064 0.000 1.156 302 S CA -0.690 56.935 58.200 -0.957 0.000 0.817 302 S CB 0.596 63.568 63.200 -0.380 0.000 1.122 302 S HN 0.043 nan 8.310 nan 0.000 0.466 303 L N 1.307 122.184 121.223 -0.577 0.000 2.131 303 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 303 L C 0.908 177.704 176.870 -0.124 0.000 1.092 303 L CA 1.173 55.916 54.840 -0.162 0.000 0.759 303 L CB -0.201 41.887 42.059 0.049 0.000 0.903 303 L HN 0.671 nan 8.230 nan 0.000 0.435 304 Q N -0.415 119.290 119.800 -0.159 0.000 2.534 304 Q HA 0.203 4.543 4.340 -0.000 0.000 0.223 304 Q C 0.523 176.445 176.000 -0.131 0.000 1.239 304 Q CA 0.080 55.807 55.803 -0.126 0.000 0.936 304 Q CB 0.862 29.558 28.738 -0.070 0.000 1.457 304 Q HN 0.296 nan 8.270 nan 0.000 0.547 305 A N 2.235 124.965 122.820 -0.150 0.000 2.312 305 A HA 0.128 4.448 4.320 -0.000 0.000 0.215 305 A C -0.383 177.290 177.584 0.148 0.000 1.256 305 A CA -0.340 51.679 52.037 -0.030 0.000 0.966 305 A CB 0.537 19.531 19.000 -0.010 0.000 1.053 305 A HN 0.522 nan 8.150 nan 0.000 0.510 306 W N 0.753 122.004 121.300 -0.081 0.000 2.218 306 W HA 0.588 5.248 4.660 -0.000 0.000 0.326 306 W C 0.136 176.686 176.519 0.051 0.000 1.276 306 W CA -0.924 56.318 57.345 -0.171 0.000 1.210 306 W CB -0.065 28.994 29.460 -0.668 0.000 1.143 306 W HN 0.347 nan 8.180 nan 0.000 0.563 307 N N 1.635 120.503 118.700 0.281 0.000 2.242 307 N HA 0.205 4.945 4.740 -0.000 0.000 0.292 307 N C -1.504 174.193 175.510 0.312 0.000 1.125 307 N CA -0.564 52.675 53.050 0.314 0.000 0.783 307 N CB 1.422 39.993 38.487 0.140 0.000 1.558 307 N HN 0.297 nan 8.380 nan 0.000 0.472 308 D N 1.584 122.216 120.400 0.386 0.000 2.256 308 D HA 0.596 5.236 4.640 -0.000 0.000 0.250 308 D C -0.809 175.667 176.300 0.293 0.000 1.093 308 D CA -0.528 53.705 54.000 0.389 0.000 0.882 308 D CB 1.428 42.546 40.800 0.530 0.000 1.185 308 D HN 0.587 nan 8.370 nan 0.000 0.437 309 A N 2.341 125.371 122.820 0.350 0.000 2.594 309 A HA 0.668 4.988 4.320 -0.000 0.000 0.291 309 A C -2.960 174.850 177.584 0.376 0.000 1.105 309 A CA -1.689 50.538 52.037 0.318 0.000 0.694 309 A CB 1.321 20.489 19.000 0.280 0.000 1.291 309 A HN 0.415 nan 8.150 nan 0.000 0.410 310 P HA 0.200 nan 4.420 nan 0.000 0.267 310 P C 0.589 178.128 177.300 0.398 0.000 1.205 310 P CA -0.176 63.051 63.100 0.211 0.000 0.765 310 P CB 0.349 32.138 31.700 0.148 0.000 0.828 311 c N 1.582 120.292 118.600 0.184 0.000 2.410 311 c HA -0.102 4.468 4.570 -0.000 0.000 0.281 311 c C 1.658 175.894 174.090 0.243 0.000 1.318 311 c CA 0.990 57.374 56.329 0.091 0.000 1.776 311 c CB -1.212 41.258 42.510 -0.066 0.000 1.942 311 c HN 0.601 nan 8.230 nan 0.000 0.508 312 D N 0.369 120.907 120.400 0.230 0.000 2.328 312 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 312 D C 0.734 177.175 176.300 0.235 0.000 1.066 312 D CA 0.436 54.559 54.000 0.205 0.000 0.861 312 D CB -0.013 40.862 40.800 0.124 0.000 0.912 312 D HN 0.567 nan 8.370 nan 0.000 0.521 313 K N 1.076 121.690 120.400 0.358 0.000 2.154 313 K HA 0.199 4.519 4.320 -0.000 0.000 0.264 313 K C -0.005 176.726 176.600 0.217 0.000 1.008 313 K CA -0.305 56.102 56.287 0.200 0.000 0.937 313 K CB 0.910 33.512 32.500 0.170 0.000 1.002 313 K HN -0.076 nan 8.250 nan 0.000 0.469 314 T N 0.173 114.624 114.554 -0.172 0.000 2.795 314 T HA 0.584 4.934 4.350 -0.000 0.000 0.282 314 T C -0.529 173.829 174.700 -0.571 0.000 0.980 314 T CA -0.650 61.398 62.100 -0.087 0.000 1.012 314 T CB 0.237 69.083 68.868 -0.037 0.000 0.936 314 T HN 0.303 nan 8.240 nan 0.000 0.457 315 F N 0.522 120.481 119.950 0.014 0.000 2.643 315 F HA 0.528 5.055 4.527 -0.000 0.000 0.314 315 F C 0.137 175.934 175.800 -0.006 0.000 1.096 315 F CA -1.592 56.279 58.000 -0.216 0.000 0.953 315 F CB 1.429 40.024 39.000 -0.674 0.000 1.345 315 F HN 0.482 nan 8.300 nan 0.000 0.468 316 L N 1.558 122.805 121.223 0.039 0.000 2.473 316 L HA 0.165 4.505 4.340 -0.000 0.000 0.280 316 L C -0.563 176.454 176.870 0.244 0.000 1.266 316 L CA 0.395 55.186 54.840 -0.081 0.000 0.824 316 L CB 0.025 41.724 42.059 -0.601 0.000 1.091 316 L HN 0.625 nan 8.230 nan 0.000 0.534 317 F N -0.923 119.210 119.950 0.305 0.000 2.662 317 F HA 0.733 5.260 4.527 0.000 0.000 0.312 317 F C -1.042 174.902 175.800 0.239 0.000 1.113 317 F CA -1.244 56.973 58.000 0.361 0.000 0.951 317 F CB 1.159 40.330 39.000 0.285 0.000 1.344 317 F HN 0.040 nan 8.300 nan 0.000 0.462 318 I N 2.253 122.996 120.570 0.288 0.000 2.410 318 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 318 I C -0.919 175.288 176.117 0.150 0.000 1.009 318 I CA -0.543 60.703 61.300 -0.089 0.000 1.111 318 I CB 1.550 39.256 38.000 -0.491 0.000 1.262 318 I HN 0.712 nan 8.210 nan 0.000 0.443 319 c N 4.830 123.563 118.600 0.221 0.000 2.398 319 c HA 0.496 5.066 4.570 -0.000 0.000 0.364 319 c C 0.302 174.559 174.090 0.278 0.000 1.219 319 c CA -0.631 55.872 56.329 0.290 0.000 2.312 319 c CB 0.995 43.739 42.510 0.390 0.000 2.428 319 c HN 0.683 nan 8.230 nan 0.000 0.564 320 K N 1.714 122.252 120.400 0.230 0.000 2.426 320 K HA 0.557 4.877 4.320 -0.000 0.000 0.254 320 K C -0.856 175.809 176.600 0.109 0.000 0.936 320 K CA -0.412 55.891 56.287 0.028 0.000 0.801 320 K CB 1.015 33.437 32.500 -0.130 0.000 1.139 320 K HN 0.833 nan 8.250 nan 0.000 0.424 321 R N 5.466 126.023 120.500 0.095 0.000 2.476 321 R HA 0.438 4.778 4.340 -0.000 0.000 0.305 321 R C -2.613 173.715 176.300 0.046 0.000 0.965 321 R CA -1.809 54.300 56.100 0.015 0.000 0.867 321 R CB 1.491 31.650 30.300 -0.235 0.000 1.176 321 R HN 0.373 nan 8.270 nan 0.000 0.447 322 P HA -0.028 nan 4.420 nan 0.000 0.271 322 P C -1.477 175.927 177.300 0.173 0.000 1.216 322 P CA -0.095 63.044 63.100 0.066 0.000 0.776 322 P CB 0.447 32.162 31.700 0.025 0.000 0.881 323 Y N 4.003 124.364 120.300 0.102 0.000 2.336 323 Y HA 0.360 4.910 4.550 0.000 0.000 0.335 323 Y C -0.276 175.669 175.900 0.075 0.000 1.046 323 Y CA -0.760 57.437 58.100 0.163 0.000 1.198 323 Y CB 0.710 39.288 38.460 0.196 0.000 1.182 323 Y HN 0.199 nan 8.280 nan 0.000 0.502 324 V N 6.531 126.099 119.914 -0.576 0.000 2.305 324 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 324 V C -2.358 173.322 176.094 -0.690 0.000 1.020 324 V CA -1.714 60.282 62.300 -0.507 0.000 0.811 324 V CB -0.121 31.564 31.823 -0.230 0.000 1.031 324 V HN 0.744 nan 8.190 nan 0.000 0.439 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.839 63.100 -0.435 0.000 0.800 325 P CB 0.000 31.591 31.700 -0.181 0.000 0.726