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 1h6w_1_A DATA FIRST_RESID 246 DATA SEQUENCE TGATLNGRGS TTSMRGVVKL TTTAGSQSGG DASSALAWNA DVIHQRGGQT DATA SEQUENCE INGTLRINNT LTIASGGANI TGTVNMTGGY IQGKRVVTQN EIDRTIPVGA DATA SEQUENCE IMMWAADSLP SDAWRFCHGG TVSASDCPLY ASRIGTRYGG SSSNPGLPDM DATA SEQUENCE R 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 246 T HA 0.000 nan 4.350 nan 0.000 0.228 246 T C 0.000 174.702 174.700 0.003 0.000 1.109 246 T CA 0.000 62.102 62.100 0.003 0.000 1.349 246 T CB 0.000 68.870 68.868 0.002 0.000 0.612 247 G N 3.308 112.110 108.800 0.003 0.000 3.421 247 G HA2 -0.421 3.539 3.960 0.000 0.000 0.395 247 G HA3 -0.421 3.539 3.960 0.000 0.000 0.395 247 G C 1.492 176.394 174.900 0.004 0.000 2.112 247 G CA 1.486 46.589 45.100 0.004 0.000 2.383 247 G HN 1.578 nan 8.290 nan 0.000 0.919 248 A N -0.754 122.068 122.820 0.004 0.000 2.132 248 A HA 0.388 4.708 4.320 0.000 0.000 0.213 248 A C 2.430 180.016 177.584 0.004 0.000 1.154 248 A CA 2.420 54.459 52.037 0.004 0.000 0.753 248 A CB -0.338 18.664 19.000 0.003 0.000 0.826 248 A HN 1.343 nan 8.150 nan 0.000 0.469 249 T N -2.730 111.826 114.554 0.003 0.000 3.057 249 T HA 0.168 4.518 4.350 0.000 0.000 0.254 249 T C 1.775 176.477 174.700 0.004 0.000 1.094 249 T CA 0.538 62.640 62.100 0.004 0.000 1.088 249 T CB -0.220 68.650 68.868 0.003 0.000 0.934 249 T HN 0.228 nan 8.240 nan 0.000 0.497 250 L N 1.615 122.841 121.223 0.004 0.000 1.988 250 L HA -0.046 4.294 4.340 0.000 0.000 0.207 250 L C 2.536 179.409 176.870 0.006 0.000 1.071 250 L CA 2.258 57.101 54.840 0.005 0.000 0.744 250 L CB -0.630 41.432 42.059 0.005 0.000 0.893 250 L HN 0.344 nan 8.230 nan 0.000 0.433 251 N N -0.289 118.414 118.700 0.006 0.000 2.289 251 N HA -0.140 4.600 4.740 0.000 0.000 0.184 251 N C 1.672 177.185 175.510 0.006 0.000 1.016 251 N CA 1.348 54.402 53.050 0.006 0.000 0.872 251 N CB -0.131 38.360 38.487 0.006 0.000 0.973 251 N HN 0.385 nan 8.380 nan 0.000 0.433 252 G N 0.097 108.900 108.800 0.005 0.000 2.448 252 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 252 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 252 G C 0.631 175.534 174.900 0.005 0.000 1.135 252 G CA 0.128 45.230 45.100 0.004 0.000 0.784 252 G HN 0.506 nan 8.290 nan 0.000 0.543 253 R N 0.777 121.280 120.500 0.005 0.000 2.870 253 R HA 0.458 4.798 4.340 0.000 0.000 0.254 253 R C 0.323 176.627 176.300 0.006 0.000 1.392 253 R CA -0.368 55.735 56.100 0.005 0.000 1.322 253 R CB 0.183 30.486 30.300 0.005 0.000 1.205 253 R HN 0.000 nan 8.270 nan 0.000 0.597 254 G N 1.534 110.338 108.800 0.006 0.000 2.365 254 G HA2 0.011 3.971 3.960 0.000 0.000 0.249 254 G HA3 0.011 3.971 3.960 0.000 0.000 0.249 254 G C -0.153 174.751 174.900 0.007 0.000 1.288 254 G CA -0.523 44.581 45.100 0.007 0.000 0.887 254 G HN 0.629 nan 8.290 nan 0.000 0.524 255 S N 0.971 116.676 115.700 0.008 0.000 2.558 255 S HA 0.387 4.857 4.470 0.000 0.000 0.291 255 S C 0.952 175.556 174.600 0.007 0.000 1.306 255 S CA 0.623 58.828 58.200 0.008 0.000 1.056 255 S CB 0.163 63.369 63.200 0.010 0.000 0.836 255 S HN 1.188 nan 8.310 nan 0.000 0.504 256 T N 0.066 114.623 114.554 0.006 0.000 2.742 256 T HA 0.470 4.820 4.350 0.000 0.000 0.282 256 T C 1.280 175.984 174.700 0.006 0.000 1.025 256 T CA -0.051 62.053 62.100 0.006 0.000 1.020 256 T CB 0.588 69.459 68.868 0.005 0.000 1.317 256 T HN 0.636 nan 8.240 nan 0.000 0.538 257 T N -1.278 113.280 114.554 0.005 0.000 3.072 257 T HA 0.031 4.381 4.350 0.000 0.000 0.266 257 T C 1.628 176.331 174.700 0.005 0.000 1.127 257 T CA 1.135 63.238 62.100 0.005 0.000 1.107 257 T CB -0.653 68.218 68.868 0.005 0.000 0.910 257 T HN 0.777 nan 8.240 nan 0.000 0.513 258 S N -0.467 115.235 115.700 0.005 0.000 2.578 258 S HA 0.461 4.931 4.470 0.000 0.000 0.228 258 S C 0.158 174.761 174.600 0.004 0.000 1.022 258 S CA -0.811 57.392 58.200 0.004 0.000 0.967 258 S CB -0.085 63.117 63.200 0.004 0.000 0.914 258 S HN 0.549 nan 8.310 nan 0.000 0.515 259 M N 2.047 121.650 119.600 0.005 0.000 2.267 259 M HA 0.474 4.954 4.480 0.000 0.000 0.289 259 M C -1.367 174.937 176.300 0.006 0.000 1.043 259 M CA -0.435 54.867 55.300 0.005 0.000 0.928 259 M CB 2.045 34.647 32.600 0.004 0.000 1.613 259 M HN -0.006 nan 8.290 nan 0.000 0.450 260 R N 2.059 122.562 120.500 0.006 0.000 2.623 260 R HA 0.549 4.889 4.340 0.000 0.000 0.271 260 R C 0.231 176.535 176.300 0.007 0.000 1.043 260 R CA 0.788 56.892 56.100 0.007 0.000 1.083 260 R CB 0.613 30.916 30.300 0.006 0.000 0.974 260 R HN 0.896 nan 8.270 nan 0.000 0.436 261 G N 0.291 109.096 108.800 0.008 0.000 2.489 261 G HA2 0.354 4.314 3.960 0.000 0.000 0.305 261 G HA3 0.354 4.314 3.960 0.000 0.000 0.305 261 G C -1.035 173.871 174.900 0.010 0.000 1.311 261 G CA -0.572 44.533 45.100 0.008 0.000 0.813 261 G HN 0.505 nan 8.290 nan 0.000 0.480 262 V N -1.367 118.553 119.914 0.010 0.000 2.863 262 V HA 0.877 4.997 4.120 0.000 0.000 0.307 262 V C 0.564 176.666 176.094 0.013 0.000 1.061 262 V CA -0.329 61.979 62.300 0.012 0.000 1.024 262 V CB 0.861 32.690 31.823 0.011 0.000 1.049 262 V HN 1.721 nan 8.190 nan 0.000 0.471 263 V N -0.069 119.855 119.914 0.017 0.000 3.078 263 V HA 0.677 4.797 4.120 0.000 0.000 0.311 263 V C -0.471 175.635 176.094 0.020 0.000 1.138 263 V CA -1.130 61.180 62.300 0.017 0.000 1.007 263 V CB 1.749 33.584 31.823 0.020 0.000 1.045 263 V HN 0.979 nan 8.190 nan 0.000 0.432 264 K N 1.836 122.246 120.400 0.017 0.000 2.098 264 K HA 0.677 4.997 4.320 0.000 0.000 0.261 264 K C -0.971 175.640 176.600 0.020 0.000 0.987 264 K CA -0.653 55.645 56.287 0.018 0.000 0.916 264 K CB 1.712 34.219 32.500 0.012 0.000 1.039 264 K HN 0.602 nan 8.250 nan 0.000 0.455 265 L N 0.974 122.211 121.223 0.024 0.000 2.357 265 L HA 0.324 4.664 4.340 0.000 0.000 0.273 265 L C 0.440 177.310 176.870 -0.001 0.000 1.080 265 L CA -0.406 54.446 54.840 0.020 0.000 0.803 265 L CB 1.599 43.681 42.059 0.039 0.000 1.174 265 L HN 0.597 nan 8.230 nan 0.000 0.443 266 T N -0.946 113.598 114.554 -0.015 0.000 2.861 266 T HA 0.327 4.677 4.350 0.000 0.000 0.287 266 T C 0.598 175.263 174.700 -0.059 0.000 1.003 266 T CA -0.328 61.754 62.100 -0.030 0.000 0.977 266 T CB 1.338 70.193 68.868 -0.021 0.000 0.996 266 T HN 0.773 nan 8.240 nan 0.000 0.448 267 T N 0.403 114.912 114.554 -0.076 0.000 3.086 267 T HA 0.239 4.589 4.350 0.000 0.000 0.250 267 T C 0.518 175.165 174.700 -0.088 0.000 1.074 267 T CA -0.103 61.927 62.100 -0.116 0.000 0.988 267 T CB -0.009 68.774 68.868 -0.141 0.000 0.988 267 T HN 0.528 nan 8.240 nan 0.000 0.530 268 T N 3.018 117.537 114.554 -0.059 0.000 2.821 268 T HA 0.701 5.051 4.350 0.000 0.000 0.307 268 T C 0.166 174.845 174.700 -0.035 0.000 1.034 268 T CA -0.628 61.444 62.100 -0.046 0.000 0.953 268 T CB 0.933 69.779 68.868 -0.037 0.000 0.968 268 T HN 0.507 nan 8.240 nan 0.000 0.462 269 A N 2.084 124.884 122.820 -0.034 0.000 2.511 269 A HA 0.553 4.873 4.320 0.000 0.000 0.242 269 A C 1.555 179.127 177.584 -0.019 0.000 1.069 269 A CA 0.492 52.514 52.037 -0.024 0.000 0.763 269 A CB -0.555 18.433 19.000 -0.021 0.000 1.001 269 A HN 1.558 nan 8.150 nan 0.000 0.498 270 G N 1.218 110.010 108.800 -0.014 0.000 2.175 270 G HA2 -0.139 3.821 3.960 0.000 0.000 0.244 270 G HA3 -0.139 3.821 3.960 0.000 0.000 0.244 270 G C 0.226 175.119 174.900 -0.011 0.000 0.982 270 G CA 0.332 45.425 45.100 -0.011 0.000 0.641 270 G HN 1.396 nan 8.290 nan 0.000 0.527 271 S N 0.274 115.966 115.700 -0.013 0.000 2.538 271 S HA 0.599 5.069 4.470 0.000 0.000 0.288 271 S C -0.082 174.511 174.600 -0.011 0.000 1.108 271 S CA -0.711 57.482 58.200 -0.012 0.000 0.971 271 S CB 1.966 65.157 63.200 -0.015 0.000 1.041 271 S HN 0.466 nan 8.310 nan 0.000 0.483 272 Q N 1.143 120.938 119.800 -0.008 0.000 2.417 272 Q HA 0.315 4.655 4.340 0.000 0.000 0.241 272 Q C 0.010 176.006 176.000 -0.007 0.000 1.008 272 Q CA -0.134 55.665 55.803 -0.006 0.000 0.901 272 Q CB 0.634 29.370 28.738 -0.003 0.000 1.259 272 Q HN 0.572 nan 8.270 nan 0.000 0.489 273 S N 0.417 116.114 115.700 -0.005 0.000 2.430 273 S HA 0.428 4.898 4.470 0.000 0.000 0.289 273 S C 0.527 175.126 174.600 -0.002 0.000 1.143 273 S CA 0.243 58.440 58.200 -0.005 0.000 1.067 273 S CB -0.057 63.141 63.200 -0.003 0.000 0.964 273 S HN 0.877 nan 8.310 nan 0.000 0.485 274 G N 3.501 112.299 108.800 -0.003 0.000 2.323 274 G HA2 -0.080 3.880 3.960 0.000 0.000 0.292 274 G HA3 -0.080 3.880 3.960 0.000 0.000 0.292 274 G C 1.140 176.040 174.900 -0.001 0.000 1.040 274 G CA 0.417 45.517 45.100 -0.001 0.000 0.942 274 G HN 2.190 nan 8.290 nan 0.000 0.506 275 G N -1.006 107.793 108.800 -0.002 0.000 2.166 275 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 275 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 275 G C 0.221 175.121 174.900 0.000 0.000 0.986 275 G CA 0.912 46.012 45.100 -0.001 0.000 0.683 275 G HN 1.198 nan 8.290 nan 0.000 0.527 276 D N 0.220 120.621 120.400 0.001 0.000 2.313 276 D HA 0.638 5.278 4.640 0.000 0.000 0.239 276 D C 1.464 177.765 176.300 0.002 0.000 1.142 276 D CA 0.338 54.339 54.000 0.002 0.000 0.847 276 D CB 0.922 41.724 40.800 0.003 0.000 1.082 276 D HN 0.295 nan 8.370 nan 0.000 0.480 277 A N 2.926 125.747 122.820 0.002 0.000 2.070 277 A HA -0.104 4.216 4.320 0.000 0.000 0.220 277 A C 1.448 179.035 177.584 0.004 0.000 1.159 277 A CA 0.831 52.870 52.037 0.002 0.000 0.656 277 A CB 0.042 19.043 19.000 0.002 0.000 0.800 277 A HN 0.435 nan 8.150 nan 0.000 0.453 278 S N 1.108 116.811 115.700 0.005 0.000 3.513 278 S HA 0.352 4.822 4.470 0.000 0.000 0.209 278 S C -0.176 174.429 174.600 0.008 0.000 1.446 278 S CA -0.221 57.983 58.200 0.007 0.000 1.150 278 S CB -0.156 63.049 63.200 0.007 0.000 1.266 278 S HN 0.349 nan 8.310 nan 0.000 0.502 279 S N 2.128 117.832 115.700 0.007 0.000 2.473 279 S HA 0.799 5.269 4.470 0.000 0.000 0.307 279 S C -0.034 174.571 174.600 0.008 0.000 1.094 279 S CA -0.612 57.592 58.200 0.007 0.000 1.070 279 S CB 1.646 64.847 63.200 0.002 0.000 1.019 279 S HN 0.619 nan 8.310 nan 0.000 0.480 280 A N 2.654 125.481 122.820 0.012 0.000 2.384 280 A HA 0.783 5.103 4.320 0.000 0.000 0.312 280 A C -0.745 176.846 177.584 0.012 0.000 1.113 280 A CA -0.824 51.222 52.037 0.014 0.000 0.779 280 A CB 0.667 19.681 19.000 0.023 0.000 1.307 280 A HN 0.792 nan 8.150 nan 0.000 0.436 281 L N 1.733 122.962 121.223 0.010 0.000 2.410 281 L HA 0.381 4.721 4.340 0.000 0.000 0.273 281 L C 1.049 177.926 176.870 0.010 0.000 1.144 281 L CA -0.251 54.588 54.840 -0.001 0.000 0.863 281 L CB 0.548 42.606 42.059 -0.000 0.000 1.140 281 L HN 0.839 nan 8.230 nan 0.000 0.463 282 A N 5.170 127.973 122.820 -0.027 0.000 2.386 282 A HA 0.060 4.380 4.320 0.000 0.000 0.246 282 A C 1.042 178.595 177.584 -0.051 0.000 1.089 282 A CA -0.397 51.622 52.037 -0.030 0.000 0.790 282 A CB 0.121 19.027 19.000 -0.158 0.000 1.042 282 A HN 0.991 nan 8.150 nan 0.000 0.497 283 W N 1.454 122.758 121.300 0.007 0.000 2.331 283 W HA -0.184 4.476 4.660 0.000 0.000 0.291 283 W C 0.367 176.893 176.519 0.012 0.000 1.214 283 W CA 1.351 58.700 57.345 0.006 0.000 1.228 283 W CB -0.809 28.651 29.460 0.001 0.000 1.135 283 W HN 0.790 nan 8.180 nan 0.000 0.537 284 N N 0.795 118.836 118.700 -1.099 0.000 2.321 284 N HA 0.296 5.036 4.740 0.000 0.000 0.242 284 N C 0.105 175.325 175.510 -0.484 0.000 1.141 284 N CA 0.114 52.575 53.050 -0.982 0.000 0.864 284 N CB -0.580 36.907 38.487 -1.667 0.000 1.100 284 N HN 0.047 nan 8.380 nan 0.000 0.510 285 A N 1.000 123.643 122.820 -0.295 0.000 2.406 285 A HA 0.162 4.482 4.320 0.000 0.000 0.243 285 A C 0.598 178.115 177.584 -0.112 0.000 1.082 285 A CA -0.107 51.830 52.037 -0.168 0.000 0.786 285 A CB 0.139 19.078 19.000 -0.101 0.000 1.029 285 A HN 0.444 nan 8.150 nan 0.000 0.495 286 D N 0.763 121.113 120.400 -0.085 0.000 2.977 286 D HA 0.143 4.783 4.640 0.000 0.000 0.241 286 D C 0.400 176.676 176.300 -0.041 0.000 1.206 286 D CA 0.062 54.026 54.000 -0.061 0.000 0.902 286 D CB -1.224 39.541 40.800 -0.058 0.000 1.131 286 D HN 0.382 nan 8.370 nan 0.000 0.447 287 V N -2.491 117.407 119.914 -0.025 0.000 2.863 287 V HA 0.417 4.537 4.120 0.000 0.000 0.307 287 V C 0.265 176.346 176.094 -0.022 0.000 1.061 287 V CA -1.112 61.182 62.300 -0.011 0.000 1.024 287 V CB 1.584 33.415 31.823 0.014 0.000 1.049 287 V HN -0.007 nan 8.190 nan 0.000 0.471 288 I N 4.257 124.799 120.570 -0.045 0.000 2.365 288 I HA 0.471 4.641 4.170 0.000 0.000 0.291 288 I C 0.265 176.346 176.117 -0.060 0.000 1.004 288 I CA 0.202 61.429 61.300 -0.122 0.000 1.311 288 I CB 0.788 38.727 38.000 -0.102 0.000 1.401 288 I HN 1.119 nan 8.210 nan 0.000 0.491 289 H N 4.033 123.105 119.070 0.004 0.000 2.810 289 H HA 0.461 5.017 4.556 0.000 0.000 0.316 289 H C -0.186 175.147 175.328 0.009 0.000 1.426 289 H CA -0.775 55.279 56.048 0.009 0.000 1.413 289 H CB 0.573 30.344 29.762 0.016 0.000 1.874 289 H HN 0.415 nan 8.280 nan 0.000 0.737 290 Q N -0.851 119.123 119.800 0.291 0.000 2.360 290 Q HA 0.221 4.561 4.340 0.000 0.000 0.202 290 Q C 0.908 177.030 176.000 0.203 0.000 0.915 290 Q CA 0.081 55.985 55.803 0.168 0.000 0.943 290 Q CB 0.387 29.183 28.738 0.097 0.000 1.064 290 Q HN 0.522 nan 8.270 nan 0.000 0.511 291 R N -0.316 120.447 120.500 0.439 0.000 2.334 291 R HA 0.228 4.568 4.340 0.000 0.000 0.212 291 R C 0.557 176.989 176.300 0.219 0.000 0.897 291 R CA 0.439 56.695 56.100 0.260 0.000 1.056 291 R CB 0.893 31.264 30.300 0.117 0.000 1.046 291 R HN 0.181 nan 8.270 nan 0.000 0.513 292 G N -0.417 108.478 108.800 0.157 0.000 2.712 292 G HA2 0.052 4.012 3.960 0.000 0.000 0.683 292 G HA3 0.052 4.012 3.960 0.000 0.000 0.683 292 G C 0.437 175.367 174.900 0.050 0.000 1.320 292 G CA -0.333 44.797 45.100 0.049 0.000 0.847 292 G HN 0.429 nan 8.290 nan 0.000 0.553 293 G N -1.244 107.564 108.800 0.013 0.000 2.159 293 G HA2 -0.108 3.852 3.960 0.000 0.000 0.256 293 G HA3 -0.108 3.852 3.960 0.000 0.000 0.256 293 G C 0.380 175.273 174.900 -0.011 0.000 0.977 293 G CA 1.711 46.822 45.100 0.018 0.000 0.652 293 G HN 1.169 nan 8.290 nan 0.000 0.531 294 Q N -0.579 119.181 119.800 -0.066 0.000 2.286 294 Q HA 0.734 5.074 4.340 0.000 0.000 0.250 294 Q C -0.523 175.440 176.000 -0.063 0.000 1.021 294 Q CA -0.434 55.317 55.803 -0.086 0.000 0.930 294 Q CB 1.531 30.153 28.738 -0.193 0.000 1.266 294 Q HN 0.162 nan 8.270 nan 0.000 0.491 295 T N 0.811 115.331 114.554 -0.057 0.000 2.881 295 T HA 0.515 4.865 4.350 0.000 0.000 0.290 295 T C -0.727 173.947 174.700 -0.045 0.000 1.000 295 T CA -0.503 61.572 62.100 -0.041 0.000 0.978 295 T CB 0.659 69.510 68.868 -0.028 0.000 0.997 295 T HN 0.311 nan 8.240 nan 0.000 0.443 296 I N 3.561 124.108 120.570 -0.039 0.000 2.312 296 I HA 0.293 4.463 4.170 0.000 0.000 0.290 296 I C 0.336 176.438 176.117 -0.025 0.000 1.008 296 I CA -0.685 60.594 61.300 -0.034 0.000 1.226 296 I CB 1.043 39.024 38.000 -0.033 0.000 1.371 296 I HN 0.459 nan 8.210 nan 0.000 0.468 297 N N 5.768 124.453 118.700 -0.024 0.000 3.245 297 N HA 0.422 5.162 4.740 0.000 0.000 0.296 297 N C -0.186 175.314 175.510 -0.016 0.000 1.254 297 N CA 0.184 53.223 53.050 -0.019 0.000 1.190 297 N CB 0.148 38.624 38.487 -0.019 0.000 1.460 297 N HN 0.888 nan 8.380 nan 0.000 0.538 298 G N -0.881 107.910 108.800 -0.015 0.000 2.367 298 G HA2 0.110 4.070 3.960 0.000 0.000 0.272 298 G HA3 0.110 4.070 3.960 0.000 0.000 0.272 298 G C -0.819 174.074 174.900 -0.013 0.000 1.271 298 G CA -0.231 44.861 45.100 -0.013 0.000 0.893 298 G HN 0.330 nan 8.290 nan 0.000 0.485 299 T N -1.727 112.821 114.554 -0.011 0.000 2.816 299 T HA 0.684 5.034 4.350 0.000 0.000 0.282 299 T C -0.389 174.305 174.700 -0.011 0.000 0.993 299 T CA -0.152 61.942 62.100 -0.010 0.000 0.994 299 T CB 1.749 70.612 68.868 -0.008 0.000 1.025 299 T HN 1.597 nan 8.240 nan 0.000 0.529 300 L N 0.141 121.358 121.223 -0.010 0.000 2.455 300 L HA 0.638 4.978 4.340 0.000 0.000 0.264 300 L C -0.636 176.230 176.870 -0.007 0.000 0.968 300 L CA -0.802 54.032 54.840 -0.010 0.000 0.827 300 L CB 2.194 44.246 42.059 -0.012 0.000 1.317 300 L HN 0.900 nan 8.230 nan 0.000 0.407 301 R N 4.858 125.354 120.500 -0.007 0.000 2.562 301 R HA 0.788 5.128 4.340 0.000 0.000 0.298 301 R C -1.618 174.680 176.300 -0.004 0.000 0.961 301 R CA -0.605 55.492 56.100 -0.005 0.000 0.881 301 R CB 1.228 31.525 30.300 -0.004 0.000 1.159 301 R HN 0.780 nan 8.270 nan 0.000 0.450 302 I N 3.548 124.116 120.570 -0.003 0.000 2.498 302 I HA 0.235 4.405 4.170 0.000 0.000 0.290 302 I C 0.211 176.328 176.117 -0.000 0.000 1.032 302 I CA -0.813 60.486 61.300 -0.002 0.000 1.073 302 I CB 2.195 40.194 38.000 -0.002 0.000 1.251 302 I HN 0.599 nan 8.210 nan 0.000 0.426 303 N N 3.148 121.848 118.700 -0.000 0.000 2.398 303 N HA 0.074 4.814 4.740 0.000 0.000 0.188 303 N C -0.033 175.477 175.510 0.001 0.000 1.122 303 N CA 0.379 53.429 53.050 0.000 0.000 0.866 303 N CB -0.108 38.379 38.487 0.000 0.000 0.970 303 N HN 0.543 nan 8.380 nan 0.000 0.462 304 N N -1.281 117.420 118.700 0.001 0.000 3.157 304 N HA 0.223 4.963 4.740 0.000 0.000 0.291 304 N C -1.207 174.304 175.510 0.002 0.000 1.515 304 N CA -0.365 52.686 53.050 0.002 0.000 0.807 304 N CB 0.598 39.085 38.487 0.001 0.000 1.672 304 N HN -0.282 nan 8.380 nan 0.000 0.592 305 T N 1.202 115.757 114.554 0.002 0.000 2.905 305 T HA 0.089 4.439 4.350 0.000 0.000 0.299 305 T C 0.082 174.784 174.700 0.003 0.000 1.024 305 T CA 0.270 62.372 62.100 0.003 0.000 1.151 305 T CB -0.225 68.644 68.868 0.002 0.000 0.987 305 T HN 0.306 nan 8.240 nan 0.000 0.535 306 L N 4.503 125.729 121.223 0.004 0.000 2.276 306 L HA 0.433 4.773 4.340 0.000 0.000 0.286 306 L C 0.046 176.919 176.870 0.005 0.000 1.061 306 L CA 0.225 55.067 54.840 0.004 0.000 0.807 306 L CB 1.028 43.089 42.059 0.004 0.000 1.177 306 L HN 0.578 nan 8.230 nan 0.000 0.429 307 T N 6.853 121.409 114.554 0.004 0.000 2.770 307 T HA 0.546 4.896 4.350 0.000 0.000 0.283 307 T C -0.091 174.612 174.700 0.005 0.000 0.988 307 T CA -0.083 62.020 62.100 0.005 0.000 0.957 307 T CB 0.546 69.416 68.868 0.003 0.000 0.930 307 T HN 0.424 nan 8.240 nan 0.000 0.443 308 I N 2.892 123.466 120.570 0.006 0.000 2.328 308 I HA 0.355 4.525 4.170 0.000 0.000 0.287 308 I C 1.220 177.342 176.117 0.007 0.000 1.012 308 I CA -0.714 60.590 61.300 0.006 0.000 1.195 308 I CB 1.505 39.509 38.000 0.007 0.000 1.350 308 I HN 0.758 nan 8.210 nan 0.000 0.464 309 A N 4.667 127.491 122.820 0.007 0.000 2.067 309 A HA 0.109 4.429 4.320 0.000 0.000 0.217 309 A C 0.857 178.446 177.584 0.007 0.000 1.156 309 A CA 1.001 53.042 52.037 0.007 0.000 0.683 309 A CB -0.055 18.950 19.000 0.007 0.000 0.808 309 A HN 0.731 nan 8.150 nan 0.000 0.455 310 S N -4.909 110.796 115.700 0.008 0.000 2.578 310 S HA 0.496 4.966 4.470 0.000 0.000 0.272 310 S C 0.451 175.055 174.600 0.008 0.000 1.145 310 S CA 0.441 58.646 58.200 0.008 0.000 0.835 310 S CB 0.779 63.984 63.200 0.008 0.000 1.104 310 S HN 1.957 nan 8.310 nan 0.000 0.458 311 G N 0.429 109.233 108.800 0.008 0.000 2.179 311 G HA2 0.247 4.207 3.960 0.000 0.000 0.260 311 G HA3 0.247 4.207 3.960 0.000 0.000 0.260 311 G C 1.672 176.576 174.900 0.007 0.000 0.977 311 G CA 0.886 45.991 45.100 0.008 0.000 0.641 311 G HN 2.696 nan 8.290 nan 0.000 0.533 312 G N -0.448 108.356 108.800 0.008 0.000 2.575 312 G HA2 0.357 4.317 3.960 0.000 0.000 0.267 312 G HA3 0.357 4.317 3.960 0.000 0.000 0.267 312 G C 0.281 175.185 174.900 0.007 0.000 1.264 312 G CA 1.607 46.712 45.100 0.008 0.000 0.935 312 G HN 2.458 nan 8.290 nan 0.000 0.568 313 A N -0.551 122.272 122.820 0.006 0.000 2.488 313 A HA 0.724 5.044 4.320 0.000 0.000 0.298 313 A C -0.721 176.865 177.584 0.004 0.000 1.044 313 A CA -0.360 51.679 52.037 0.005 0.000 0.693 313 A CB 1.625 20.628 19.000 0.005 0.000 1.272 313 A HN 0.951 nan 8.150 nan 0.000 0.402 314 N N 1.732 120.434 118.700 0.002 0.000 2.518 314 N HA 0.501 5.241 4.740 0.000 0.000 0.254 314 N C -1.337 174.173 175.510 0.001 0.000 0.979 314 N CA -0.019 53.032 53.050 0.002 0.000 0.930 314 N CB 1.322 39.810 38.487 0.002 0.000 1.152 314 N HN 0.590 nan 8.380 nan 0.000 0.505 315 I N 1.433 122.004 120.570 0.001 0.000 2.382 315 I HA 0.210 4.380 4.170 0.000 0.000 0.286 315 I C 0.075 176.191 176.117 -0.001 0.000 1.002 315 I CA -0.451 60.849 61.300 -0.000 0.000 1.135 315 I CB 1.643 39.643 38.000 0.000 0.000 1.288 315 I HN 0.123 nan 8.210 nan 0.000 0.448 316 T N 5.045 119.598 114.554 -0.002 0.000 2.743 316 T HA 0.640 4.990 4.350 0.000 0.000 0.293 316 T C 0.335 175.034 174.700 -0.002 0.000 0.945 316 T CA -0.059 62.039 62.100 -0.002 0.000 1.030 316 T CB 1.259 70.125 68.868 -0.002 0.000 0.912 316 T HN 1.043 nan 8.240 nan 0.000 0.483 317 G N 2.683 111.482 108.800 -0.002 0.000 2.525 317 G HA2 -0.057 3.903 3.960 0.000 0.000 0.685 317 G HA3 -0.057 3.903 3.960 0.000 0.000 0.685 317 G C -0.463 174.436 174.900 -0.003 0.000 1.290 317 G CA -1.112 43.986 45.100 -0.003 0.000 0.915 317 G HN 0.729 nan 8.290 nan 0.000 0.548 318 T N 0.224 114.776 114.554 -0.003 0.000 2.856 318 T HA 0.510 4.860 4.350 0.000 0.000 0.292 318 T C 0.554 175.253 174.700 -0.003 0.000 0.980 318 T CA -0.193 61.905 62.100 -0.003 0.000 1.091 318 T CB 1.505 70.371 68.868 -0.004 0.000 0.936 318 T HN 0.927 nan 8.240 nan 0.000 0.503 319 V N 5.480 125.393 119.914 -0.002 0.000 2.364 319 V HA 0.283 4.403 4.120 0.000 0.000 0.272 319 V C 0.341 176.434 176.094 -0.002 0.000 1.036 319 V CA -0.847 61.453 62.300 -0.001 0.000 0.880 319 V CB 0.728 32.551 31.823 0.001 0.000 0.991 319 V HN 0.760 nan 8.190 nan 0.000 0.460 320 N N 6.784 125.483 118.700 -0.001 0.000 2.421 320 N HA 0.663 5.404 4.740 0.000 0.000 0.285 320 N C -0.594 174.917 175.510 0.002 0.000 1.027 320 N CA -0.298 52.752 53.050 -0.001 0.000 0.918 320 N CB 2.000 40.486 38.487 -0.001 0.000 1.152 320 N HN 0.776 nan 8.380 nan 0.000 0.485 321 M N -0.835 118.766 119.600 0.003 0.000 2.531 321 M HA 0.420 4.900 4.480 0.000 0.000 0.286 321 M C -0.055 176.251 176.300 0.010 0.000 1.232 321 M CA -0.671 54.634 55.300 0.009 0.000 0.877 321 M CB 1.700 34.308 32.600 0.014 0.000 1.726 321 M HN 0.044 nan 8.290 nan 0.000 0.463 322 T N 0.713 115.279 114.554 0.019 0.000 2.904 322 T HA 0.246 4.596 4.350 0.000 0.000 0.267 322 T C 0.775 175.493 174.700 0.031 0.000 1.059 322 T CA 1.359 63.473 62.100 0.022 0.000 1.137 322 T CB -0.152 68.733 68.868 0.027 0.000 0.879 322 T HN 0.865 nan 8.240 nan 0.000 0.467 323 G N -0.935 107.893 108.800 0.048 0.000 2.704 323 G HA2 0.579 4.539 3.960 0.000 0.000 0.293 323 G HA3 0.579 4.539 3.960 0.000 0.000 0.293 323 G C -1.232 173.706 174.900 0.064 0.000 1.421 323 G CA -0.360 44.782 45.100 0.071 0.000 0.870 323 G HN 0.356 nan 8.290 nan 0.000 0.492 324 G N -0.676 108.103 108.800 -0.035 0.000 2.739 324 G HA2 0.600 4.560 3.960 0.000 0.000 0.292 324 G HA3 0.600 4.560 3.960 0.000 0.000 0.292 324 G C -2.010 172.747 174.900 -0.237 0.000 1.444 324 G CA -0.463 44.617 45.100 -0.034 0.000 1.144 324 G HN 0.474 nan 8.290 nan 0.000 0.550 325 Y N 0.859 121.160 120.300 0.002 0.000 2.477 325 Y HA 0.609 5.160 4.550 0.000 0.000 0.347 325 Y C 0.148 176.049 175.900 0.003 0.000 0.981 325 Y CA -0.898 57.203 58.100 0.002 0.000 1.033 325 Y CB 2.627 41.089 38.460 0.002 0.000 1.245 325 Y HN 0.400 nan 8.280 nan 0.000 0.455 326 I N 3.111 123.755 120.570 0.123 0.000 2.382 326 I HA 0.237 4.408 4.170 0.000 0.000 0.286 326 I C -0.429 175.740 176.117 0.086 0.000 1.002 326 I CA -0.678 60.670 61.300 0.080 0.000 1.135 326 I CB 1.538 39.560 38.000 0.037 0.000 1.288 326 I HN 0.716 nan 8.210 nan 0.000 0.448 327 Q N 4.416 124.259 119.800 0.072 0.000 2.453 327 Q HA -0.259 4.081 4.340 0.000 0.000 0.294 327 Q C 1.104 177.147 176.000 0.073 0.000 1.295 327 Q CA 0.771 56.608 55.803 0.056 0.000 0.853 327 Q CB -1.188 27.574 28.738 0.040 0.000 1.193 327 Q HN 1.242 nan 8.270 nan 0.000 0.461 328 G N -1.015 107.848 108.800 0.106 0.000 2.184 328 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 328 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 328 G C -0.065 174.981 174.900 0.243 0.000 0.975 328 G CA 0.571 45.737 45.100 0.110 0.000 0.642 328 G HN 0.152 nan 8.290 nan 0.000 0.536 329 K N 0.401 120.939 120.400 0.230 0.000 2.185 329 K HA 0.442 4.762 4.320 0.000 0.000 0.269 329 K C 0.451 177.094 176.600 0.073 0.000 0.987 329 K CA -0.975 55.415 56.287 0.173 0.000 0.865 329 K CB 1.637 34.181 32.500 0.074 0.000 1.090 329 K HN 0.365 nan 8.250 nan 0.000 0.450 330 R N 1.926 122.380 120.500 -0.076 0.000 2.449 330 R HA 0.095 4.435 4.340 0.000 0.000 0.296 330 R C -0.306 175.818 176.300 -0.294 0.000 1.047 330 R CA -0.252 55.548 56.100 -0.500 0.000 1.018 330 R CB 0.436 30.508 30.300 -0.380 0.000 0.962 330 R HN 0.262 nan 8.270 nan 0.000 0.428 331 V N 5.695 125.410 119.914 -0.331 0.000 2.585 331 V HA 0.016 4.136 4.120 0.000 0.000 0.296 331 V C 0.343 176.354 176.094 -0.137 0.000 1.035 331 V CA -0.130 62.067 62.300 -0.173 0.000 1.084 331 V CB 1.336 33.074 31.823 -0.141 0.000 0.953 331 V HN 0.505 nan 8.190 nan 0.000 0.483 332 V N 5.268 125.132 119.914 -0.084 0.000 2.546 332 V HA 0.438 4.558 4.120 0.000 0.000 0.284 332 V C 0.580 176.644 176.094 -0.050 0.000 1.050 332 V CA -0.124 62.140 62.300 -0.061 0.000 0.981 332 V CB 1.637 33.437 31.823 -0.038 0.000 0.990 332 V HN 1.106 nan 8.190 nan 0.000 0.474 333 T N 1.032 115.559 114.554 -0.044 0.000 2.942 333 T HA 0.282 4.632 4.350 0.000 0.000 0.289 333 T C 0.598 175.282 174.700 -0.027 0.000 1.044 333 T CA -0.595 61.484 62.100 -0.035 0.000 1.023 333 T CB 1.823 70.669 68.868 -0.036 0.000 1.123 333 T HN 0.454 nan 8.240 nan 0.000 0.512 334 Q N 1.163 120.949 119.800 -0.023 0.000 2.135 334 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 334 Q C 1.804 177.791 176.000 -0.021 0.000 0.981 334 Q CA 2.109 57.900 55.803 -0.021 0.000 0.856 334 Q CB -0.439 28.287 28.738 -0.020 0.000 0.902 334 Q HN 0.855 nan 8.270 nan 0.000 0.425 335 N N -0.029 118.658 118.700 -0.022 0.000 2.519 335 N HA -0.175 4.566 4.740 0.000 0.000 0.186 335 N C 0.801 176.299 175.510 -0.020 0.000 1.062 335 N CA 0.897 53.935 53.050 -0.021 0.000 0.910 335 N CB -0.237 38.238 38.487 -0.019 0.000 0.958 335 N HN 0.402 nan 8.380 nan 0.000 0.445 336 E N 0.256 120.445 120.200 -0.020 0.000 2.442 336 E HA 0.157 4.507 4.350 0.000 0.000 0.195 336 E C 1.783 178.375 176.600 -0.013 0.000 1.030 336 E CA -0.102 56.288 56.400 -0.017 0.000 0.869 336 E CB 0.122 29.811 29.700 -0.019 0.000 0.857 336 E HN 0.383 nan 8.360 nan 0.000 0.505 337 I N 1.323 121.884 120.570 -0.015 0.000 2.226 337 I HA -0.272 3.898 4.170 0.000 0.000 0.245 337 I C 2.076 178.184 176.117 -0.016 0.000 1.100 337 I CA 1.360 62.653 61.300 -0.012 0.000 1.374 337 I CB -0.124 37.867 38.000 -0.016 0.000 1.057 337 I HN 0.048 nan 8.210 nan 0.000 0.413 338 D N 0.474 120.859 120.400 -0.026 0.000 2.178 338 D HA -0.212 4.428 4.640 0.000 0.000 0.201 338 D C 2.315 178.603 176.300 -0.020 0.000 0.980 338 D CA 0.911 54.891 54.000 -0.033 0.000 0.842 338 D CB 0.022 40.800 40.800 -0.037 0.000 0.948 338 D HN 0.082 nan 8.370 nan 0.000 0.472 339 R N -0.583 119.909 120.500 -0.013 0.000 2.081 339 R HA -0.106 4.234 4.340 0.000 0.000 0.235 339 R C 1.743 178.045 176.300 0.004 0.000 1.131 339 R CA 1.684 57.781 56.100 -0.005 0.000 0.960 339 R CB -0.251 30.046 30.300 -0.005 0.000 0.856 339 R HN 0.133 nan 8.270 nan 0.000 0.436 340 T N 0.620 115.178 114.554 0.008 0.000 2.701 340 T HA 0.023 4.373 4.350 0.000 0.000 0.263 340 T C 0.680 175.400 174.700 0.034 0.000 1.040 340 T CA 0.879 62.992 62.100 0.022 0.000 1.147 340 T CB 0.156 69.039 68.868 0.026 0.000 0.865 340 T HN 0.067 nan 8.240 nan 0.000 0.426 341 I N 2.743 123.331 120.570 0.030 0.000 2.493 341 I HA 0.323 4.493 4.170 0.000 0.000 0.279 341 I C -2.715 173.386 176.117 -0.028 0.000 1.045 341 I CA -3.096 58.227 61.300 0.039 0.000 1.106 341 I CB 1.570 39.638 38.000 0.115 0.000 1.216 341 I HN 0.006 nan 8.210 nan 0.000 0.459 342 P HA 0.185 nan 4.420 nan 0.000 0.279 342 P C -0.005 177.225 177.300 -0.118 0.000 1.239 342 P CA -0.269 62.792 63.100 -0.064 0.000 0.789 342 P CB 1.460 33.138 31.700 -0.037 0.000 0.933 343 V N 2.683 122.519 119.914 -0.130 0.000 2.584 343 V HA 0.198 4.318 4.120 0.000 0.000 0.303 343 V C 1.773 177.818 176.094 -0.081 0.000 1.035 343 V CA 2.292 64.509 62.300 -0.139 0.000 1.172 343 V CB -0.460 31.312 31.823 -0.085 0.000 0.896 343 V HN 1.106 nan 8.190 nan 0.000 0.486 344 G N 3.609 112.372 108.800 -0.062 0.000 2.253 344 G HA2 -0.049 3.911 3.960 0.000 0.000 0.209 344 G HA3 -0.049 3.911 3.960 0.000 0.000 0.209 344 G C 0.397 175.288 174.900 -0.015 0.000 0.997 344 G CA 0.068 45.155 45.100 -0.021 0.000 0.640 344 G HN 1.464 nan 8.290 nan 0.000 0.496 345 A N 0.289 123.077 122.820 -0.054 0.000 2.425 345 A HA 0.700 5.020 4.320 0.000 0.000 0.249 345 A C 0.171 177.818 177.584 0.106 0.000 1.084 345 A CA 0.398 52.451 52.037 0.027 0.000 0.781 345 A CB 0.257 19.291 19.000 0.056 0.000 1.019 345 A HN 0.786 nan 8.150 nan 0.000 0.490 346 I N 2.630 123.296 120.570 0.159 0.000 2.465 346 I HA 0.503 4.673 4.170 0.000 0.000 0.291 346 I C 0.279 176.515 176.117 0.199 0.000 1.014 346 I CA -0.221 61.194 61.300 0.192 0.000 1.093 346 I CB 1.688 39.748 38.000 0.100 0.000 1.267 346 I HN 0.929 nan 8.210 nan 0.000 0.431 347 M N 4.173 123.893 119.600 0.200 0.000 3.053 347 M HA 0.662 5.142 4.480 0.000 0.000 0.281 347 M C -1.555 174.790 176.300 0.075 0.000 1.304 347 M CA -0.986 54.372 55.300 0.098 0.000 0.767 347 M CB 2.420 35.040 32.600 0.033 0.000 1.730 347 M HN 0.309 nan 8.290 nan 0.000 0.437 348 M N 0.435 120.074 119.600 0.065 0.000 2.753 348 M HA 0.557 5.037 4.480 0.000 0.000 0.299 348 M C -1.619 174.791 176.300 0.182 0.000 1.219 348 M CA -0.399 54.970 55.300 0.115 0.000 0.900 348 M CB 2.504 35.157 32.600 0.088 0.000 1.628 348 M HN 0.709 nan 8.290 nan 0.000 0.502 349 W N -0.291 120.987 121.300 -0.036 0.000 3.259 349 W HA 0.584 5.244 4.660 0.000 0.000 0.331 349 W C -1.256 175.269 176.519 0.010 0.000 1.144 349 W CA -0.514 56.798 57.345 -0.055 0.000 1.227 349 W CB 1.825 31.253 29.460 -0.053 0.000 1.371 349 W HN 0.744 nan 8.180 nan 0.000 0.491 350 A N 3.445 125.874 122.820 -0.651 0.000 2.267 350 A HA 0.526 4.846 4.320 0.000 0.000 0.213 350 A C 0.464 177.684 177.584 -0.607 0.000 1.192 350 A CA 0.844 52.574 52.037 -0.512 0.000 0.851 350 A CB -0.143 18.612 19.000 -0.409 0.000 0.881 350 A HN 0.546 nan 8.150 nan 0.000 0.494 351 A N 0.150 122.322 122.820 -1.079 0.000 2.373 351 A HA 0.569 4.889 4.320 0.000 0.000 0.291 351 A C 0.402 178.003 177.584 0.028 0.000 1.171 351 A CA 0.206 51.949 52.037 -0.491 0.000 0.922 351 A CB 0.556 19.262 19.000 -0.488 0.000 1.400 351 A HN 0.215 nan 8.150 nan 0.000 0.474 352 D N -0.974 119.530 120.400 0.173 0.000 2.366 352 D HA 0.147 4.787 4.640 0.000 0.000 0.205 352 D C 0.559 177.102 176.300 0.406 0.000 1.022 352 D CA 0.894 55.039 54.000 0.243 0.000 0.868 352 D CB 0.030 40.898 40.800 0.114 0.000 0.953 352 D HN 0.499 nan 8.370 nan 0.000 0.514 353 S N -0.723 115.264 115.700 0.477 0.000 2.595 353 S HA 0.648 5.118 4.470 0.000 0.000 0.281 353 S C -0.932 173.889 174.600 0.368 0.000 1.117 353 S CA -1.098 57.341 58.200 0.399 0.000 0.873 353 S CB 1.547 64.884 63.200 0.228 0.000 1.108 353 S HN 0.085 nan 8.310 nan 0.000 0.477 354 L N 2.256 123.510 121.223 0.052 0.000 2.295 354 L HA 0.497 4.837 4.340 0.000 0.000 0.285 354 L C -1.123 175.685 176.870 -0.103 0.000 1.035 354 L CA -1.849 52.833 54.840 -0.264 0.000 0.806 354 L CB 1.669 43.375 42.059 -0.588 0.000 1.214 354 L HN 0.688 nan 8.230 nan 0.000 0.426 355 P HA 0.004 nan 4.420 nan 0.000 0.236 355 P C 0.020 177.301 177.300 -0.033 0.000 1.177 355 P CA 0.433 63.528 63.100 -0.009 0.000 0.773 355 P CB 0.474 32.198 31.700 0.039 0.000 0.878 356 S N 0.099 115.755 115.700 -0.073 0.000 2.556 356 S HA 0.295 4.765 4.470 0.000 0.000 0.271 356 S C 0.035 174.600 174.600 -0.058 0.000 1.135 356 S CA -0.583 57.594 58.200 -0.038 0.000 0.858 356 S CB 1.574 64.777 63.200 0.005 0.000 1.114 356 S HN -0.070 nan 8.310 nan 0.000 0.468 357 D N 1.204 121.570 120.400 -0.057 0.000 2.324 357 D HA 0.181 4.821 4.640 0.000 0.000 0.235 357 D C 1.434 177.668 176.300 -0.111 0.000 1.095 357 D CA 0.434 54.384 54.000 -0.084 0.000 0.871 357 D CB -0.195 40.560 40.800 -0.074 0.000 0.906 357 D HN 0.613 nan 8.370 nan 0.000 0.522 358 A N -0.523 122.241 122.820 -0.092 0.000 2.066 358 A HA 0.104 4.424 4.320 0.000 0.000 0.218 358 A C 0.223 177.566 177.584 -0.401 0.000 1.157 358 A CA 0.257 52.165 52.037 -0.215 0.000 0.670 358 A CB -0.360 18.536 19.000 -0.173 0.000 0.804 358 A HN 0.272 nan 8.150 nan 0.000 0.453 359 W N -1.181 119.964 121.300 -0.259 0.000 2.781 359 W HA 0.728 5.388 4.660 0.000 0.000 0.345 359 W C 0.243 176.522 176.519 -0.401 0.000 1.085 359 W CA -0.616 56.529 57.345 -0.333 0.000 1.198 359 W CB 1.175 30.371 29.460 -0.440 0.000 1.423 359 W HN -0.105 nan 8.180 nan 0.000 0.532 360 R N 1.055 121.459 120.500 -0.160 0.000 2.771 360 R HA 0.475 4.816 4.340 0.000 0.000 0.274 360 R C -1.262 174.854 176.300 -0.307 0.000 0.987 360 R CA -1.258 54.682 56.100 -0.268 0.000 0.908 360 R CB 1.897 32.076 30.300 -0.202 0.000 1.213 360 R HN 0.243 nan 8.270 nan 0.000 0.468 361 F N 0.378 120.182 119.950 -0.244 0.000 2.518 361 F HA 0.038 4.565 4.527 0.000 0.000 0.359 361 F C 0.972 176.562 175.800 -0.350 0.000 1.118 361 F CA -0.159 57.589 58.000 -0.420 0.000 1.287 361 F CB 0.521 39.059 39.000 -0.770 0.000 1.132 361 F HN 0.420 nan 8.300 nan 0.000 0.587 362 C N 3.168 122.424 119.300 -0.073 0.000 3.057 362 C HA 0.128 4.588 4.460 0.000 0.000 0.563 362 C C 0.775 175.859 174.990 0.157 0.000 1.129 362 C CA -0.223 58.801 59.018 0.009 0.000 1.284 362 C CB -2.393 25.368 27.740 0.035 0.000 1.532 362 C HN 0.701 nan 8.230 nan 0.000 0.631 363 H N 0.180 119.301 119.070 0.085 0.000 2.507 363 H HA 0.355 4.911 4.556 0.000 0.000 0.281 363 H C 1.471 176.819 175.328 0.034 0.000 1.160 363 H CA 0.097 56.173 56.048 0.047 0.000 0.981 363 H CB 0.291 30.072 29.762 0.032 0.000 1.665 363 H HN 0.779 nan 8.280 nan 0.000 0.554 364 G N 0.698 109.578 108.800 0.134 0.000 2.575 364 G HA2 -0.096 3.864 3.960 0.000 0.000 0.267 364 G HA3 -0.096 3.864 3.960 0.000 0.000 0.267 364 G C 0.510 175.456 174.900 0.076 0.000 1.264 364 G CA -0.283 44.873 45.100 0.092 0.000 0.935 364 G HN 1.092 nan 8.290 nan 0.000 0.568 365 G N -3.034 105.806 108.800 0.066 0.000 2.741 365 G HA2 0.455 4.415 3.960 0.000 0.000 0.222 365 G HA3 0.455 4.415 3.960 0.000 0.000 0.222 365 G C 0.388 175.312 174.900 0.039 0.000 1.364 365 G CA 1.127 46.255 45.100 0.048 0.000 0.866 365 G HN 3.102 nan 8.290 nan 0.000 0.555 366 T N -3.312 111.251 114.554 0.015 0.000 2.838 366 T HA 0.919 5.269 4.350 0.000 0.000 0.292 366 T C 0.096 174.766 174.700 -0.050 0.000 1.113 366 T CA 0.095 62.198 62.100 0.004 0.000 1.008 366 T CB 1.651 70.534 68.868 0.026 0.000 1.259 366 T HN 2.270 nan 8.240 nan 0.000 0.520 367 V N -1.645 118.220 119.914 -0.080 0.000 3.046 367 V HA 0.879 5.000 4.120 0.000 0.000 0.316 367 V C 0.219 176.285 176.094 -0.048 0.000 1.104 367 V CA -0.985 61.246 62.300 -0.115 0.000 1.006 367 V CB 1.453 33.123 31.823 -0.255 0.000 1.058 367 V HN 1.185 nan 8.190 nan 0.000 0.440 368 S N 1.201 116.874 115.700 -0.044 0.000 2.489 368 S HA 0.569 5.039 4.470 0.000 0.000 0.277 368 S C 1.306 175.905 174.600 -0.002 0.000 1.230 368 S CA 0.051 58.242 58.200 -0.015 0.000 1.053 368 S CB 1.002 64.191 63.200 -0.019 0.000 0.955 368 S HN 1.685 nan 8.310 nan 0.000 0.488 369 A N 4.370 127.204 122.820 0.023 0.000 2.024 369 A HA -0.058 4.262 4.320 0.000 0.000 0.220 369 A C 2.370 179.964 177.584 0.017 0.000 1.164 369 A CA 2.024 54.083 52.037 0.037 0.000 0.643 369 A CB -1.192 17.832 19.000 0.040 0.000 0.806 369 A HN 1.247 nan 8.150 nan 0.000 0.451 370 S N -0.262 115.441 115.700 0.005 0.000 2.387 370 S HA -0.160 4.310 4.470 0.000 0.000 0.226 370 S C 1.631 176.224 174.600 -0.011 0.000 1.026 370 S CA 1.382 59.581 58.200 -0.002 0.000 0.972 370 S CB -0.432 62.765 63.200 -0.004 0.000 0.814 370 S HN 0.537 nan 8.310 nan 0.000 0.477 371 D N 0.729 121.118 120.400 -0.019 0.000 2.149 371 D HA -0.005 4.635 4.640 0.000 0.000 0.201 371 D C -0.040 176.237 176.300 -0.038 0.000 0.972 371 D CA 0.804 54.784 54.000 -0.033 0.000 0.835 371 D CB -0.086 40.688 40.800 -0.044 0.000 0.966 371 D HN 0.484 nan 8.370 nan 0.000 0.476 372 C N 1.717 121.001 119.300 -0.026 0.000 3.414 372 C HA 0.359 4.819 4.460 0.000 0.000 0.208 372 C C -1.442 173.573 174.990 0.040 0.000 1.422 372 C CA -1.081 57.930 59.018 -0.012 0.000 1.437 372 C CB 0.847 28.557 27.740 -0.051 0.000 1.850 372 C HN 0.297 nan 8.230 nan 0.000 0.481 373 P HA -0.112 nan 4.420 nan 0.000 0.219 373 P C 1.548 178.862 177.300 0.024 0.000 1.150 373 P CA 0.915 64.028 63.100 0.021 0.000 0.814 373 P CB 0.410 32.112 31.700 0.003 0.000 0.787 374 L N -1.283 119.952 121.223 0.020 0.000 2.109 374 L HA -0.062 4.278 4.340 0.000 0.000 0.207 374 L C 2.687 179.571 176.870 0.024 0.000 1.086 374 L CA 1.440 56.284 54.840 0.007 0.000 0.760 374 L CB -1.601 40.450 42.059 -0.013 0.000 0.910 374 L HN -0.181 nan 8.230 nan 0.000 0.437 375 Y N 0.055 120.321 120.300 -0.057 0.000 2.181 375 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 375 Y C 2.379 178.267 175.900 -0.019 0.000 1.146 375 Y CA 1.941 60.013 58.100 -0.046 0.000 1.164 375 Y CB -0.395 38.028 38.460 -0.061 0.000 0.982 375 Y HN 0.233 nan 8.280 nan 0.000 0.515 376 A N -0.304 122.600 122.820 0.139 0.000 1.877 376 A HA -0.216 4.104 4.320 0.000 0.000 0.216 376 A C 2.449 180.019 177.584 -0.024 0.000 1.186 376 A CA 2.327 54.407 52.037 0.072 0.000 0.620 376 A CB -1.378 17.670 19.000 0.080 0.000 0.822 376 A HN 0.605 nan 8.150 nan 0.000 0.443 377 S N -0.499 115.186 115.700 -0.026 0.000 2.383 377 S HA -0.117 4.353 4.470 0.000 0.000 0.227 377 S C 2.019 176.575 174.600 -0.073 0.000 1.026 377 S CA 1.146 59.321 58.200 -0.041 0.000 0.981 377 S CB -0.373 62.810 63.200 -0.028 0.000 0.818 377 S HN 0.595 nan 8.310 nan 0.000 0.472 378 R N 0.201 120.635 120.500 -0.109 0.000 2.100 378 R HA 0.350 4.690 4.340 0.000 0.000 0.220 378 R C 1.970 178.169 176.300 -0.169 0.000 1.091 378 R CA 1.267 57.291 56.100 -0.127 0.000 0.986 378 R CB -0.172 30.047 30.300 -0.134 0.000 0.888 378 R HN 0.461 nan 8.270 nan 0.000 0.444 379 I N -0.806 119.596 120.570 -0.279 0.000 3.790 379 I HA 0.115 4.285 4.170 0.000 0.000 0.305 379 I C 1.315 177.318 176.117 -0.190 0.000 1.253 379 I CA 0.346 61.467 61.300 -0.298 0.000 1.355 379 I CB 0.150 37.767 38.000 -0.639 0.000 1.137 379 I HN 0.264 nan 8.210 nan 0.000 0.435 380 G N 2.092 110.805 108.800 -0.145 0.000 2.614 380 G HA2 -0.395 3.565 3.960 0.000 0.000 0.303 380 G HA3 -0.395 3.565 3.960 0.000 0.000 0.303 380 G C 0.709 175.599 174.900 -0.017 0.000 1.270 380 G CA 0.742 45.807 45.100 -0.058 0.000 0.988 380 G HN 0.377 nan 8.290 nan 0.000 0.551 381 T N -1.441 113.098 114.554 -0.024 0.000 3.244 381 T HA 0.396 4.746 4.350 0.000 0.000 0.254 381 T C 1.714 176.373 174.700 -0.069 0.000 1.024 381 T CA 0.915 63.013 62.100 -0.003 0.000 0.920 381 T CB 0.440 69.308 68.868 -0.000 0.000 1.042 381 T HN 0.725 nan 8.240 nan 0.000 0.572 382 R N 0.420 120.820 120.500 -0.166 0.000 2.133 382 R HA -0.151 4.189 4.340 0.000 0.000 0.247 382 R C 0.361 176.322 176.300 -0.565 0.000 1.151 382 R CA 1.583 57.438 56.100 -0.409 0.000 0.971 382 R CB -0.215 29.730 30.300 -0.592 0.000 0.866 382 R HN 0.570 nan 8.270 nan 0.000 0.447 383 Y N -0.433 119.885 120.300 0.030 0.000 2.708 383 Y HA 0.343 4.893 4.550 0.000 0.000 0.287 383 Y C 0.899 176.830 175.900 0.052 0.000 1.145 383 Y CA 0.276 58.407 58.100 0.052 0.000 1.249 383 Y CB 0.825 39.337 38.460 0.086 0.000 1.152 383 Y HN 0.368 nan 8.280 nan 0.000 0.532 384 G N -0.531 108.322 108.800 0.087 0.000 2.627 384 G HA2 0.282 4.242 3.960 0.000 0.000 0.214 384 G HA3 0.282 4.242 3.960 0.000 0.000 0.214 384 G C 0.245 175.196 174.900 0.085 0.000 1.331 384 G CA -0.495 44.651 45.100 0.077 0.000 0.891 384 G HN 1.139 nan 8.290 nan 0.000 0.539 385 G N -1.590 107.251 108.800 0.069 0.000 2.598 385 G HA2 0.395 4.355 3.960 0.000 0.000 0.244 385 G HA3 0.395 4.355 3.960 0.000 0.000 0.244 385 G C 0.561 175.489 174.900 0.047 0.000 1.302 385 G CA 1.467 46.605 45.100 0.063 0.000 0.903 385 G HN 2.944 nan 8.290 nan 0.000 0.575 386 S N -2.354 113.374 115.700 0.046 0.000 2.704 386 S HA 0.786 5.256 4.470 0.000 0.000 0.296 386 S C 1.129 175.751 174.600 0.036 0.000 1.138 386 S CA 0.652 58.871 58.200 0.032 0.000 0.875 386 S CB 1.611 64.826 63.200 0.025 0.000 1.151 386 S HN 1.484 nan 8.310 nan 0.000 0.500 387 S N 1.043 116.758 115.700 0.024 0.000 2.382 387 S HA -0.061 4.409 4.470 0.000 0.000 0.228 387 S C 1.834 176.453 174.600 0.031 0.000 1.027 387 S CA 1.597 59.812 58.200 0.024 0.000 0.991 387 S CB -0.599 62.608 63.200 0.012 0.000 0.823 387 S HN 0.681 nan 8.310 nan 0.000 0.469 388 S N 1.383 117.099 115.700 0.025 0.000 2.436 388 S HA 0.120 4.590 4.470 0.000 0.000 0.228 388 S C 0.612 175.229 174.600 0.030 0.000 1.014 388 S CA 0.494 58.708 58.200 0.024 0.000 0.950 388 S CB -0.017 63.193 63.200 0.015 0.000 0.784 388 S HN 0.431 nan 8.310 nan 0.000 0.504 389 N N 1.638 120.360 118.700 0.037 0.000 2.752 389 N HA 0.259 4.999 4.740 0.000 0.000 0.260 389 N C -3.230 172.320 175.510 0.066 0.000 1.562 389 N CA -0.971 52.103 53.050 0.040 0.000 0.788 389 N CB 1.588 40.092 38.487 0.027 0.000 1.192 389 N HN 0.181 nan 8.380 nan 0.000 0.503 390 P HA 0.080 nan 4.420 nan 0.000 0.271 390 P C 0.665 178.080 177.300 0.192 0.000 1.218 390 P CA 0.094 63.294 63.100 0.168 0.000 0.780 390 P CB 0.860 32.716 31.700 0.260 0.000 0.901 391 G N 2.330 111.259 108.800 0.214 0.000 2.483 391 G HA2 0.437 4.397 3.960 0.000 0.000 0.248 391 G HA3 0.437 4.397 3.960 0.000 0.000 0.248 391 G C -0.543 174.532 174.900 0.291 0.000 1.248 391 G CA -0.540 44.687 45.100 0.212 0.000 0.838 391 G HN 0.389 nan 8.290 nan 0.000 0.566 392 L N 2.217 123.527 121.223 0.146 0.000 2.344 392 L HA 0.362 4.702 4.340 0.000 0.000 0.272 392 L C -1.983 174.870 176.870 -0.028 0.000 1.035 392 L CA -2.006 52.862 54.840 0.047 0.000 0.807 392 L CB 2.309 44.339 42.059 -0.048 0.000 1.237 392 L HN 0.305 nan 8.230 nan 0.000 0.442 393 P HA 0.007 nan 4.420 nan 0.000 0.269 393 P C -1.237 176.039 177.300 -0.040 0.000 1.215 393 P CA -0.104 62.817 63.100 -0.298 0.000 0.780 393 P CB 0.489 31.883 31.700 -0.511 0.000 0.898 394 D N 2.134 122.558 120.400 0.039 0.000 2.461 394 D HA 0.249 4.889 4.640 0.000 0.000 0.240 394 D C -0.131 176.222 176.300 0.088 0.000 1.094 394 D CA -0.189 53.864 54.000 0.088 0.000 0.868 394 D CB 0.395 41.248 40.800 0.089 0.000 1.062 394 D HN 0.225 nan 8.370 nan 0.000 0.530 395 M N 2.843 122.512 119.600 0.116 0.000 2.560 395 M HA 0.230 4.710 4.480 0.000 0.000 0.297 395 M C 0.659 177.025 176.300 0.109 0.000 1.201 395 M CA -0.374 54.987 55.300 0.103 0.000 0.973 395 M CB 0.373 33.030 32.600 0.095 0.000 1.401 395 M HN -0.017 nan 8.290 nan 0.000 0.497 396 R N 0.000 120.553 120.500 0.089 0.000 2.786 396 R HA 0.000 4.340 4.340 0.000 0.000 0.208 396 R CA 0.000 56.101 56.100 0.002 0.000 0.921 396 R CB 0.000 30.205 30.300 -0.158 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535