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 1jfq_1_H DATA FIRST_RESID 302 DATA SEQUENCE VQLQQSGVEL VRAGSSVKMS cKASGYTFTS NGINWVKQRP GQGLEWIGYN DATA SEQUENCE NPGNGYITYN EKFKGKTTLT VDKSSNTAYM QLRSLTSEDS AVYFcARSEY DATA SEQUENCE YGGSYKFDYW GQGTTLTVSS AGTTPPSVYP LAPGSAAQTN SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSPRPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR 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 302 V HA 0.000 nan 4.120 nan 0.000 0.244 302 V C 0.000 175.966 176.094 -0.214 0.000 1.182 302 V CA 0.000 62.096 62.300 -0.340 0.000 1.235 302 V CB 0.000 31.258 31.823 -0.942 0.000 1.184 303 Q N 2.806 122.589 119.800 -0.029 0.000 2.295 303 Q HA 0.629 4.969 4.340 0.000 0.000 0.268 303 Q C -1.915 174.132 176.000 0.077 0.000 1.010 303 Q CA -0.610 55.217 55.803 0.039 0.000 0.856 303 Q CB 2.611 31.370 28.738 0.035 0.000 1.349 303 Q HN 0.678 nan 8.270 nan 0.000 0.412 304 L N 2.990 124.267 121.223 0.091 0.000 2.294 304 L HA 0.428 4.768 4.340 0.000 0.000 0.283 304 L C -0.388 176.515 176.870 0.054 0.000 1.015 304 L CA -0.666 54.213 54.840 0.066 0.000 0.831 304 L CB 1.377 43.465 42.059 0.048 0.000 1.217 304 L HN 0.405 nan 8.230 nan 0.000 0.420 305 Q N 3.990 123.804 119.800 0.024 0.000 2.340 305 Q HA 0.381 4.722 4.340 0.000 0.000 0.259 305 Q C -0.750 175.260 176.000 0.016 0.000 0.964 305 Q CA -0.232 55.586 55.803 0.024 0.000 0.900 305 Q CB 2.668 31.411 28.738 0.007 0.000 1.228 305 Q HN 0.599 nan 8.270 nan 0.000 0.449 306 Q N 0.607 120.432 119.800 0.041 0.000 2.241 306 Q HA 0.726 5.066 4.340 0.000 0.000 0.262 306 Q C -0.731 175.302 176.000 0.054 0.000 1.014 306 Q CA -0.677 55.160 55.803 0.057 0.000 0.885 306 Q CB 2.038 30.828 28.738 0.087 0.000 1.311 306 Q HN 0.550 nan 8.270 nan 0.000 0.461 307 S N -1.610 114.132 115.700 0.071 0.000 2.884 307 S HA 0.475 4.945 4.470 0.000 0.000 0.274 307 S C -1.476 173.163 174.600 0.065 0.000 0.782 307 S CA -0.185 58.050 58.200 0.060 0.000 0.854 307 S CB 0.707 63.930 63.200 0.039 0.000 1.076 307 S HN 0.959 nan 8.310 nan 0.000 0.525 308 G N 0.941 109.773 108.800 0.053 0.000 2.550 308 G HA2 0.554 4.514 3.960 0.000 0.000 0.293 308 G HA3 0.554 4.514 3.960 0.000 0.000 0.293 308 G C -1.067 173.848 174.900 0.026 0.000 1.402 308 G CA -0.284 44.843 45.100 0.045 0.000 0.784 308 G HN 0.974 nan 8.290 nan 0.000 0.482 309 V N 1.132 121.055 119.914 0.014 0.000 2.694 309 V HA 0.112 4.233 4.120 0.000 0.000 0.306 309 V C 1.140 177.243 176.094 0.016 0.000 1.054 309 V CA 1.381 63.689 62.300 0.014 0.000 1.161 309 V CB 0.900 32.728 31.823 0.008 0.000 0.916 309 V HN 0.929 nan 8.190 nan 0.000 0.490 310 E N 3.992 124.212 120.200 0.035 0.000 2.367 310 E HA 0.184 4.534 4.350 0.000 0.000 0.204 310 E C -0.177 176.471 176.600 0.080 0.000 0.840 310 E CA -0.291 56.141 56.400 0.053 0.000 1.051 310 E CB 0.342 30.073 29.700 0.051 0.000 1.051 310 E HN 0.481 nan 8.360 nan 0.000 0.509 311 L N 3.448 124.724 121.223 0.088 0.000 2.282 311 L HA 0.263 4.603 4.340 0.000 0.000 0.287 311 L C -0.286 176.648 176.870 0.107 0.000 1.075 311 L CA -0.607 54.316 54.840 0.139 0.000 0.839 311 L CB 1.302 43.467 42.059 0.175 0.000 1.219 311 L HN 0.028 nan 8.230 nan 0.000 0.434 312 V N 0.374 120.346 119.914 0.097 0.000 3.102 312 V HA 0.714 4.834 4.120 0.000 0.000 0.312 312 V C -0.369 175.752 176.094 0.045 0.000 1.135 312 V CA -1.065 61.269 62.300 0.057 0.000 1.022 312 V CB 2.249 34.092 31.823 0.033 0.000 1.056 312 V HN 0.503 nan 8.190 nan 0.000 0.436 313 R N 1.155 121.668 120.500 0.021 0.000 2.598 313 R HA 0.787 5.127 4.340 0.000 0.000 0.279 313 R C 0.282 176.584 176.300 0.003 0.000 0.984 313 R CA 0.054 56.156 56.100 0.004 0.000 0.999 313 R CB 1.804 32.100 30.300 -0.007 0.000 1.114 313 R HN 1.242 nan 8.270 nan 0.000 0.493 314 A N 0.491 123.310 122.820 -0.002 0.000 2.555 314 A HA 0.350 4.670 4.320 0.000 0.000 0.233 314 A C 1.250 178.831 177.584 -0.005 0.000 1.060 314 A CA 1.102 53.139 52.037 -0.000 0.000 0.759 314 A CB -0.323 18.675 19.000 -0.003 0.000 0.995 314 A HN 0.946 nan 8.150 nan 0.000 0.506 315 G N 0.229 109.026 108.800 -0.005 0.000 2.284 315 G HA2 -0.228 3.732 3.960 0.000 0.000 0.247 315 G HA3 -0.228 3.732 3.960 0.000 0.000 0.247 315 G C 0.945 175.837 174.900 -0.013 0.000 1.012 315 G CA 1.169 46.263 45.100 -0.010 0.000 0.618 315 G HN 2.200 nan 8.290 nan 0.000 0.521 316 S N -0.436 115.257 115.700 -0.012 0.000 2.546 316 S HA 0.816 5.286 4.470 0.000 0.000 0.265 316 S C 0.296 174.881 174.600 -0.025 0.000 1.190 316 S CA 0.781 58.971 58.200 -0.017 0.000 1.014 316 S CB 1.682 64.875 63.200 -0.012 0.000 1.087 316 S HN 1.139 nan 8.310 nan 0.000 0.525 317 S N -0.688 114.992 115.700 -0.033 0.000 2.588 317 S HA 0.744 5.214 4.470 0.000 0.000 0.275 317 S C -0.989 173.578 174.600 -0.055 0.000 1.130 317 S CA -0.524 57.647 58.200 -0.049 0.000 0.855 317 S CB 1.579 64.746 63.200 -0.054 0.000 1.116 317 S HN 1.338 nan 8.310 nan 0.000 0.472 318 V N -0.523 119.343 119.914 -0.081 0.000 2.925 318 V HA 0.751 4.871 4.120 0.000 0.000 0.311 318 V C -1.009 175.018 176.094 -0.113 0.000 1.104 318 V CA -0.926 61.323 62.300 -0.085 0.000 0.954 318 V CB 1.890 33.655 31.823 -0.096 0.000 1.022 318 V HN 0.851 nan 8.190 nan 0.000 0.427 319 K N 3.517 123.867 120.400 -0.083 0.000 2.521 319 K HA 0.673 4.993 4.320 0.000 0.000 0.248 319 K C -0.905 175.690 176.600 -0.008 0.000 0.978 319 K CA -0.562 55.682 56.287 -0.072 0.000 0.947 319 K CB 1.346 33.803 32.500 -0.071 0.000 1.165 319 K HN 0.881 nan 8.250 nan 0.000 0.445 320 M N 1.936 121.499 119.600 -0.063 0.000 2.342 320 M HA 0.266 4.746 4.480 0.000 0.000 0.332 320 M C 0.061 176.435 176.300 0.123 0.000 1.166 320 M CA -0.527 54.774 55.300 0.001 0.000 1.086 320 M CB 1.856 34.405 32.600 -0.084 0.000 1.541 320 M HN 0.576 nan 8.290 nan 0.000 0.462 321 S N 0.444 116.235 115.700 0.151 0.000 2.600 321 S HA 0.726 5.196 4.470 0.000 0.000 0.300 321 S C -1.088 173.584 174.600 0.120 0.000 1.087 321 S CA -0.937 57.283 58.200 0.033 0.000 0.965 321 S CB 2.022 65.151 63.200 -0.118 0.000 1.089 321 S HN 0.914 nan 8.310 nan 0.000 0.496 322 c N 2.744 121.351 118.600 0.010 0.000 2.660 322 c HA 0.625 5.195 4.570 0.000 0.000 0.336 322 c C -0.564 173.460 174.090 -0.111 0.000 1.058 322 c CA -0.530 55.774 56.329 -0.042 0.000 1.368 322 c CB -0.450 41.943 42.510 -0.195 0.000 1.884 322 c HN 1.074 nan 8.230 nan 0.000 0.454 323 K N 4.648 124.984 120.400 -0.107 0.000 2.234 323 K HA 0.711 5.031 4.320 0.000 0.000 0.277 323 K C 0.091 176.639 176.600 -0.086 0.000 1.038 323 K CA -0.076 56.122 56.287 -0.148 0.000 0.888 323 K CB 1.148 33.561 32.500 -0.146 0.000 1.091 323 K HN 0.831 nan 8.250 nan 0.000 0.467 324 A N 3.076 125.842 122.820 -0.090 0.000 2.304 324 A HA 0.590 4.910 4.320 0.000 0.000 0.301 324 A C -0.790 176.725 177.584 -0.114 0.000 1.132 324 A CA -0.432 51.615 52.037 0.017 0.000 0.819 324 A CB 0.982 20.139 19.000 0.261 0.000 1.094 324 A HN 0.725 nan 8.150 nan 0.000 0.492 325 S N -1.113 114.565 115.700 -0.037 0.000 2.570 325 S HA 0.708 5.179 4.470 0.000 0.000 0.270 325 S C 0.515 175.124 174.600 0.015 0.000 1.149 325 S CA 0.162 58.313 58.200 -0.081 0.000 0.837 325 S CB 1.757 64.928 63.200 -0.048 0.000 1.124 325 S HN 2.382 nan 8.310 nan 0.000 0.465 326 G N 0.310 109.103 108.800 -0.012 0.000 2.175 326 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 326 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 326 G C -0.313 174.679 174.900 0.153 0.000 0.982 326 G CA 0.907 46.042 45.100 0.058 0.000 0.641 326 G HN 1.476 nan 8.290 nan 0.000 0.527 327 Y N -2.672 117.610 120.300 -0.030 0.000 2.788 327 Y HA 0.696 5.246 4.550 0.000 0.000 0.335 327 Y C -0.111 175.809 175.900 0.034 0.000 1.287 327 Y CA -0.748 57.348 58.100 -0.007 0.000 1.068 327 Y CB 0.293 38.739 38.460 -0.023 0.000 1.340 327 Y HN 0.103 nan 8.280 nan 0.000 0.449 328 T N 3.326 117.899 114.554 0.032 0.000 2.776 328 T HA 0.088 4.438 4.350 0.000 0.000 0.292 328 T C 0.499 175.165 174.700 -0.057 0.000 0.921 328 T CA -0.105 61.977 62.100 -0.030 0.000 1.038 328 T CB -0.337 68.566 68.868 0.058 0.000 0.910 328 T HN 0.613 nan 8.240 nan 0.000 0.536 329 F N 3.894 123.594 119.950 -0.417 0.000 2.135 329 F HA -0.269 4.258 4.527 0.000 0.000 0.300 329 F C 2.489 178.257 175.800 -0.052 0.000 1.074 329 F CA 2.278 60.087 58.000 -0.319 0.000 1.262 329 F CB -0.491 38.346 39.000 -0.271 0.000 1.013 329 F HN 0.596 nan 8.300 nan 0.000 0.489 330 T N -3.841 110.693 114.554 -0.034 0.000 3.113 330 T HA 0.008 4.358 4.350 0.000 0.000 0.256 330 T C 1.921 176.583 174.700 -0.064 0.000 1.131 330 T CA 0.871 62.903 62.100 -0.113 0.000 1.074 330 T CB -0.348 68.517 68.868 -0.005 0.000 0.944 330 T HN 0.198 nan 8.240 nan 0.000 0.516 331 S N 1.774 117.488 115.700 0.024 0.000 2.489 331 S HA 0.123 4.593 4.470 0.000 0.000 0.228 331 S C 0.630 175.277 174.600 0.079 0.000 0.995 331 S CA 0.013 58.258 58.200 0.076 0.000 0.934 331 S CB -0.167 63.117 63.200 0.139 0.000 0.771 331 S HN 0.642 nan 8.310 nan 0.000 0.522 332 N N 0.308 119.042 118.700 0.057 0.000 2.225 332 N HA 0.395 5.135 4.740 0.000 0.000 0.298 332 N C -0.337 175.105 175.510 -0.114 0.000 1.076 332 N CA -0.442 52.624 53.050 0.027 0.000 0.792 332 N CB 1.918 40.408 38.487 0.004 0.000 1.498 332 N HN 0.180 nan 8.380 nan 0.000 0.474 333 G N 0.620 109.360 108.800 -0.100 0.000 2.599 333 G HA2 0.460 4.420 3.960 0.000 0.000 0.264 333 G HA3 0.460 4.420 3.960 0.000 0.000 0.264 333 G C -0.286 174.388 174.900 -0.377 0.000 1.200 333 G CA -0.289 44.576 45.100 -0.391 0.000 0.896 333 G HN 0.393 nan 8.290 nan 0.000 0.536 334 I N 0.851 121.090 120.570 -0.552 0.000 2.465 334 I HA 0.290 4.461 4.170 0.000 0.000 0.291 334 I C -0.746 175.110 176.117 -0.436 0.000 1.014 334 I CA -0.877 60.155 61.300 -0.447 0.000 1.093 334 I CB 1.749 39.519 38.000 -0.383 0.000 1.267 334 I HN 0.413 nan 8.210 nan 0.000 0.431 335 N N 4.657 123.065 118.700 -0.487 0.000 2.384 335 N HA 0.571 5.312 4.740 0.000 0.000 0.301 335 N C -1.531 173.674 175.510 -0.508 0.000 1.133 335 N CA -0.414 52.426 53.050 -0.351 0.000 0.853 335 N CB 1.499 39.690 38.487 -0.494 0.000 1.241 335 N HN 0.368 nan 8.380 nan 0.000 0.502 336 W N 0.555 121.708 121.300 -0.245 0.000 2.702 336 W HA 0.681 5.341 4.660 0.000 0.000 0.331 336 W C -0.962 175.490 176.519 -0.112 0.000 1.049 336 W CA -0.629 56.627 57.345 -0.148 0.000 1.230 336 W CB 1.301 30.666 29.460 -0.158 0.000 1.408 336 W HN 0.015 nan 8.180 nan 0.000 0.492 337 V N 2.708 122.808 119.914 0.311 0.000 2.789 337 V HA 0.500 4.620 4.120 0.000 0.000 0.311 337 V C -0.560 175.717 176.094 0.304 0.000 1.073 337 V CA -1.549 60.943 62.300 0.320 0.000 0.921 337 V CB 1.905 34.017 31.823 0.481 0.000 1.009 337 V HN 0.441 nan 8.190 nan 0.000 0.426 338 K N 2.795 123.269 120.400 0.123 0.000 2.259 338 K HA 0.658 4.978 4.320 0.000 0.000 0.252 338 K C -1.068 175.550 176.600 0.029 0.000 0.936 338 K CA -0.616 55.591 56.287 -0.134 0.000 0.810 338 K CB 1.977 34.351 32.500 -0.211 0.000 1.143 338 K HN 0.768 nan 8.250 nan 0.000 0.427 339 Q N 4.196 123.975 119.800 -0.034 0.000 2.350 339 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 339 Q C -1.109 174.899 176.000 0.013 0.000 0.951 339 Q CA -0.848 55.005 55.803 0.083 0.000 0.751 339 Q CB 1.093 29.978 28.738 0.245 0.000 1.296 339 Q HN 0.520 nan 8.270 nan 0.000 0.453 340 R N 3.154 123.673 120.500 0.032 0.000 2.490 340 R HA 0.193 4.533 4.340 0.000 0.000 0.278 340 R C -1.777 174.557 176.300 0.057 0.000 1.069 340 R CA -1.718 54.405 56.100 0.038 0.000 1.080 340 R CB 0.356 30.693 30.300 0.061 0.000 1.030 340 R HN 0.517 nan 8.270 nan 0.000 0.491 341 P HA -0.176 nan 4.420 nan 0.000 0.219 341 P C 0.483 177.820 177.300 0.062 0.000 1.153 341 P CA 1.429 64.568 63.100 0.065 0.000 0.865 341 P CB 0.057 31.799 31.700 0.070 0.000 0.788 342 G N -0.291 108.545 108.800 0.060 0.000 2.924 342 G HA2 0.033 3.993 3.960 0.000 0.000 0.273 342 G HA3 0.033 3.993 3.960 0.000 0.000 0.273 342 G C 0.663 175.597 174.900 0.056 0.000 0.734 342 G CA 0.291 45.424 45.100 0.055 0.000 2.065 342 G HN 0.145 nan 8.290 nan 0.000 0.580 343 Q N 1.012 120.844 119.800 0.053 0.000 1.910 343 Q HA -0.269 4.071 4.340 0.000 0.000 0.230 343 Q C 1.631 177.665 176.000 0.057 0.000 2.776 343 Q CA 2.639 58.472 55.803 0.049 0.000 0.431 343 Q CB -1.622 27.139 28.738 0.038 0.000 0.683 343 Q HN 1.226 nan 8.270 nan 0.000 0.511 344 G N 0.409 109.246 108.800 0.062 0.000 2.583 344 G HA2 0.244 4.204 3.960 0.000 0.000 0.230 344 G HA3 0.244 4.204 3.960 0.000 0.000 0.230 344 G C -0.683 174.278 174.900 0.102 0.000 1.249 344 G CA 0.186 45.332 45.100 0.076 0.000 0.857 344 G HN 0.369 nan 8.290 nan 0.000 0.569 345 L N 0.969 122.262 121.223 0.116 0.000 2.309 345 L HA 0.470 4.810 4.340 0.000 0.000 0.282 345 L C 0.341 177.341 176.870 0.216 0.000 1.036 345 L CA -0.401 54.540 54.840 0.167 0.000 0.806 345 L CB 1.677 43.833 42.059 0.162 0.000 1.220 345 L HN 0.626 nan 8.230 nan 0.000 0.429 346 E N 2.271 122.620 120.200 0.249 0.000 2.234 346 E HA 0.130 4.481 4.350 0.000 0.000 0.266 346 E C -1.682 175.117 176.600 0.331 0.000 0.877 346 E CA -0.677 55.905 56.400 0.303 0.000 0.758 346 E CB 1.879 31.774 29.700 0.325 0.000 1.170 346 E HN 0.508 nan 8.360 nan 0.000 0.415 347 W N 5.293 126.724 121.300 0.219 0.000 2.311 347 W HA 0.264 4.924 4.660 0.000 0.000 0.310 347 W C -0.110 176.490 176.519 0.134 0.000 1.274 347 W CA -0.106 57.363 57.345 0.207 0.000 1.215 347 W CB 0.376 29.987 29.460 0.252 0.000 1.227 347 W HN 0.641 nan 8.180 nan 0.000 0.523 348 I N 4.642 124.906 120.570 -0.510 0.000 2.385 348 I HA 0.299 4.469 4.170 0.000 0.000 0.244 348 I C 1.491 177.080 176.117 -0.881 0.000 1.089 348 I CA 1.105 61.970 61.300 -0.724 0.000 1.410 348 I CB -0.468 37.179 38.000 -0.588 0.000 1.117 348 I HN 0.580 nan 8.210 nan 0.000 0.429 349 G N -1.484 106.582 108.800 -1.224 0.000 2.428 349 G HA2 0.372 4.332 3.960 0.000 0.000 0.304 349 G HA3 0.372 4.332 3.960 0.000 0.000 0.304 349 G C -2.317 172.278 174.900 -0.508 0.000 1.303 349 G CA -0.392 44.060 45.100 -1.080 0.000 0.825 349 G HN -0.044 nan 8.290 nan 0.000 0.484 350 Y N 0.638 120.756 120.300 -0.304 0.000 2.562 350 Y HA 0.773 5.323 4.550 0.000 0.000 0.345 350 Y C -1.387 174.414 175.900 -0.164 0.000 1.045 350 Y CA -1.206 56.852 58.100 -0.070 0.000 1.028 350 Y CB 2.630 41.212 38.460 0.203 0.000 1.297 350 Y HN 0.657 nan 8.280 nan 0.000 0.463 351 N N 3.912 122.198 118.700 -0.689 0.000 2.519 351 N HA 0.158 4.898 4.740 0.000 0.000 0.291 351 N C -2.386 172.666 175.510 -0.765 0.000 1.107 351 N CA -0.447 52.273 53.050 -0.550 0.000 0.904 351 N CB 1.375 39.714 38.487 -0.246 0.000 1.500 351 N HN 0.780 nan 8.380 nan 0.000 0.510 352 N N 4.760 123.123 118.700 -0.561 0.000 2.485 352 N HA 0.328 5.068 4.740 0.000 0.000 0.243 352 N C -1.810 173.559 175.510 -0.235 0.000 0.987 352 N CA -1.894 50.918 53.050 -0.397 0.000 0.940 352 N CB 1.543 39.968 38.487 -0.104 0.000 1.122 352 N HN 0.391 nan 8.380 nan 0.000 0.509 353 P HA 0.000 nan 4.420 nan 0.000 0.230 353 P C 1.045 178.269 177.300 -0.128 0.000 1.158 353 P CA 0.546 63.508 63.100 -0.230 0.000 0.769 353 P CB 0.343 31.727 31.700 -0.527 0.000 0.807 354 G N 2.046 110.769 108.800 -0.128 0.000 2.425 354 G HA2 -0.204 3.756 3.960 0.000 0.000 0.213 354 G HA3 -0.204 3.756 3.960 0.000 0.000 0.213 354 G C 1.274 176.169 174.900 -0.008 0.000 1.201 354 G CA 0.701 45.771 45.100 -0.051 0.000 0.799 354 G HN 0.388 nan 8.290 nan 0.000 0.534 355 N N -0.130 118.576 118.700 0.010 0.000 2.236 355 N HA 0.215 4.955 4.740 0.000 0.000 0.196 355 N C 1.479 177.029 175.510 0.066 0.000 1.114 355 N CA 0.766 53.843 53.050 0.045 0.000 0.859 355 N CB -0.013 38.512 38.487 0.064 0.000 0.982 355 N HN 0.582 nan 8.380 nan 0.000 0.493 356 G N -0.278 108.544 108.800 0.037 0.000 2.155 356 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 356 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 356 G C -0.365 174.571 174.900 0.061 0.000 0.983 356 G CA 0.495 45.614 45.100 0.031 0.000 0.676 356 G HN 0.619 nan 8.290 nan 0.000 0.528 357 Y N 0.659 120.954 120.300 -0.008 0.000 2.425 357 Y HA 0.606 5.156 4.550 0.000 0.000 0.331 357 Y C 0.516 176.421 175.900 0.009 0.000 1.157 357 Y CA -0.498 57.623 58.100 0.034 0.000 1.372 357 Y CB 0.356 38.870 38.460 0.091 0.000 1.253 357 Y HN 0.215 nan 8.280 nan 0.000 0.536 358 I N 4.727 124.836 120.570 -0.768 0.000 2.828 358 I HA 0.425 4.595 4.170 0.000 0.000 0.302 358 I C -0.554 175.030 176.117 -0.888 0.000 1.101 358 I CA -0.856 60.053 61.300 -0.651 0.000 1.031 358 I CB 2.579 40.331 38.000 -0.412 0.000 1.231 358 I HN 0.574 nan 8.210 nan 0.000 0.427 359 T N 3.000 117.208 114.554 -0.576 0.000 2.932 359 T HA 0.638 4.988 4.350 0.000 0.000 0.318 359 T C -1.689 172.815 174.700 -0.326 0.000 1.265 359 T CA -0.330 61.626 62.100 -0.239 0.000 1.036 359 T CB 1.040 69.985 68.868 0.128 0.000 1.209 359 T HN 0.365 nan 8.240 nan 0.000 0.484 360 Y N 1.472 121.790 120.300 0.030 0.000 2.633 360 Y HA 0.508 5.058 4.550 0.000 0.000 0.339 360 Y C 0.561 176.495 175.900 0.058 0.000 1.045 360 Y CA -1.051 57.015 58.100 -0.057 0.000 1.098 360 Y CB 1.542 39.998 38.460 -0.006 0.000 1.296 360 Y HN 0.641 nan 8.280 nan 0.000 0.494 361 N N 0.930 119.770 118.700 0.234 0.000 2.434 361 N HA 0.044 4.785 4.740 0.000 0.000 0.272 361 N C 0.642 176.339 175.510 0.312 0.000 1.040 361 N CA -0.202 53.089 53.050 0.403 0.000 0.956 361 N CB 0.765 39.583 38.487 0.551 0.000 1.108 361 N HN 0.676 nan 8.380 nan 0.000 0.481 362 E N 2.215 122.553 120.200 0.230 0.000 2.233 362 E HA -0.307 4.043 4.350 0.000 0.000 0.199 362 E C 1.225 177.830 176.600 0.009 0.000 1.004 362 E CA 1.236 57.703 56.400 0.112 0.000 0.819 362 E CB 0.119 29.875 29.700 0.094 0.000 0.738 362 E HN 0.648 nan 8.360 nan 0.000 0.478 363 K N -0.298 120.069 120.400 -0.055 0.000 2.057 363 K HA -0.123 4.198 4.320 0.000 0.000 0.207 363 K C 1.658 177.951 176.600 -0.511 0.000 1.049 363 K CA 1.199 57.284 56.287 -0.336 0.000 0.931 363 K CB -0.064 32.120 32.500 -0.528 0.000 0.714 363 K HN 0.035 nan 8.250 nan 0.000 0.440 364 F N -0.425 119.556 119.950 0.051 0.000 2.776 364 F HA 0.158 4.685 4.527 0.000 0.000 0.300 364 F C 0.035 175.808 175.800 -0.045 0.000 1.116 364 F CA -0.317 57.698 58.000 0.024 0.000 1.375 364 F CB 0.266 39.297 39.000 0.052 0.000 1.109 364 F HN -0.587 nan 8.300 nan 0.000 0.585 365 K N 2.833 123.253 120.400 0.032 0.000 2.402 365 K HA -0.029 4.291 4.320 0.000 0.000 0.285 365 K C 1.171 177.652 176.600 -0.198 0.000 1.054 365 K CA -0.041 56.130 56.287 -0.194 0.000 1.001 365 K CB 0.429 32.865 32.500 -0.107 0.000 0.946 365 K HN -0.264 nan 8.250 nan 0.000 0.473 366 G N 5.531 114.166 108.800 -0.276 0.000 2.493 366 G HA2 -0.140 3.820 3.960 0.000 0.000 0.206 366 G HA3 -0.140 3.820 3.960 0.000 0.000 0.206 366 G C 0.427 175.255 174.900 -0.120 0.000 1.109 366 G CA -0.431 44.565 45.100 -0.173 0.000 0.689 366 G HN 0.346 nan 8.290 nan 0.000 0.516 367 K N 2.207 122.564 120.400 -0.073 0.000 2.365 367 K HA 0.148 4.468 4.320 0.000 0.000 0.197 367 K C 0.138 176.722 176.600 -0.026 0.000 1.042 367 K CA 0.341 56.610 56.287 -0.030 0.000 0.987 367 K CB 0.428 32.939 32.500 0.018 0.000 0.779 367 K HN 0.170 nan 8.250 nan 0.000 0.484 368 T N 1.226 115.762 114.554 -0.029 0.000 2.856 368 T HA 0.256 4.606 4.350 0.000 0.000 0.283 368 T C -0.674 174.021 174.700 -0.008 0.000 1.008 368 T CA -0.497 61.597 62.100 -0.009 0.000 0.997 368 T CB 1.912 70.841 68.868 0.101 0.000 0.992 368 T HN -0.285 nan 8.240 nan 0.000 0.454 369 T N 3.647 118.207 114.554 0.010 0.000 2.890 369 T HA 0.502 4.852 4.350 0.000 0.000 0.295 369 T C -0.456 174.260 174.700 0.027 0.000 0.993 369 T CA -0.599 61.542 62.100 0.068 0.000 0.979 369 T CB 0.467 69.323 68.868 -0.021 0.000 0.967 369 T HN 0.335 nan 8.240 nan 0.000 0.441 370 L N 3.788 125.060 121.223 0.082 0.000 2.309 370 L HA 0.800 5.140 4.340 0.000 0.000 0.282 370 L C 0.700 177.577 176.870 0.010 0.000 1.036 370 L CA -0.729 54.078 54.840 -0.054 0.000 0.806 370 L CB 1.579 43.540 42.059 -0.163 0.000 1.220 370 L HN 0.762 nan 8.230 nan 0.000 0.429 371 T N -0.342 114.253 114.554 0.068 0.000 2.841 371 T HA 0.733 5.083 4.350 0.000 0.000 0.296 371 T C -1.038 173.799 174.700 0.229 0.000 1.166 371 T CA -0.820 61.343 62.100 0.106 0.000 1.007 371 T CB 2.209 71.115 68.868 0.062 0.000 1.253 371 T HN 0.365 nan 8.240 nan 0.000 0.511 372 V N 0.187 120.238 119.914 0.229 0.000 3.012 372 V HA 0.592 4.712 4.120 0.000 0.000 0.307 372 V C -1.843 174.418 176.094 0.280 0.000 1.166 372 V CA -0.682 61.805 62.300 0.312 0.000 0.974 372 V CB 2.085 34.067 31.823 0.264 0.000 1.040 372 V HN 1.150 nan 8.190 nan 0.000 0.428 373 D N 4.562 125.133 120.400 0.284 0.000 2.464 373 D HA 0.337 4.977 4.640 0.000 0.000 0.243 373 D C 0.642 176.979 176.300 0.063 0.000 1.104 373 D CA -0.448 53.653 54.000 0.169 0.000 0.883 373 D CB 1.695 42.610 40.800 0.192 0.000 1.050 373 D HN 0.598 nan 8.370 nan 0.000 0.524 374 K N 0.697 121.176 120.400 0.132 0.000 2.211 374 K HA -0.104 4.216 4.320 0.000 0.000 0.204 374 K C 1.932 178.519 176.600 -0.021 0.000 1.047 374 K CA 1.141 57.510 56.287 0.138 0.000 0.935 374 K CB 0.256 32.864 32.500 0.179 0.000 0.728 374 K HN 0.269 nan 8.250 nan 0.000 0.452 375 S N 0.563 116.247 115.700 -0.027 0.000 2.368 375 S HA -0.119 4.351 4.470 0.000 0.000 0.224 375 S C 1.937 176.473 174.600 -0.107 0.000 1.029 375 S CA 1.539 59.710 58.200 -0.048 0.000 0.988 375 S CB -0.124 63.063 63.200 -0.023 0.000 0.838 375 S HN 0.391 nan 8.310 nan 0.000 0.462 376 S N 0.569 116.183 115.700 -0.144 0.000 2.540 376 S HA 0.226 4.696 4.470 0.000 0.000 0.218 376 S C 0.093 174.471 174.600 -0.369 0.000 0.977 376 S CA -0.332 57.756 58.200 -0.187 0.000 0.918 376 S CB -0.324 62.812 63.200 -0.106 0.000 0.806 376 S HN 0.286 nan 8.310 nan 0.000 0.496 377 N N 1.150 119.471 118.700 -0.633 0.000 2.756 377 N HA -0.116 4.624 4.740 0.000 0.000 0.248 377 N C -1.131 173.670 175.510 -1.181 0.000 1.062 377 N CA 1.302 53.520 53.050 -1.386 0.000 0.696 377 N CB -2.059 35.923 38.487 -0.843 0.000 0.946 377 N HN 0.551 nan 8.380 nan 0.000 0.548 378 T N -0.473 113.625 114.554 -0.759 0.000 2.824 378 T HA 0.789 5.139 4.350 0.000 0.000 0.282 378 T C 0.149 174.712 174.700 -0.228 0.000 0.993 378 T CA -0.266 61.566 62.100 -0.447 0.000 0.967 378 T CB 2.024 70.621 68.868 -0.452 0.000 0.960 378 T HN 0.361 nan 8.240 nan 0.000 0.441 379 A N 3.029 125.778 122.820 -0.117 0.000 2.312 379 A HA 0.842 5.162 4.320 0.000 0.000 0.326 379 A C -1.442 176.144 177.584 0.002 0.000 1.172 379 A CA -0.593 51.517 52.037 0.123 0.000 0.821 379 A CB 0.546 19.691 19.000 0.241 0.000 1.166 379 A HN 0.817 nan 8.150 nan 0.000 0.493 380 Y N 0.188 120.652 120.300 0.273 0.000 2.536 380 Y HA 0.679 5.229 4.550 0.000 0.000 0.347 380 Y C -0.003 175.761 175.900 -0.227 0.000 1.000 380 Y CA -0.698 57.448 58.100 0.076 0.000 1.051 380 Y CB 2.409 40.864 38.460 -0.008 0.000 1.259 380 Y HN 0.716 nan 8.280 nan 0.000 0.468 381 M N 3.076 122.423 119.600 -0.422 0.000 2.263 381 M HA 0.372 4.852 4.480 0.000 0.000 0.295 381 M C -1.827 174.222 176.300 -0.418 0.000 1.028 381 M CA -0.502 54.365 55.300 -0.722 0.000 0.921 381 M CB 1.952 33.591 32.600 -1.602 0.000 1.601 381 M HN 0.802 nan 8.290 nan 0.000 0.440 382 Q N 5.058 124.692 119.800 -0.276 0.000 2.322 382 Q HA 0.474 4.815 4.340 0.000 0.000 0.265 382 Q C -1.952 173.935 176.000 -0.189 0.000 0.985 382 Q CA -0.794 54.891 55.803 -0.197 0.000 0.849 382 Q CB 1.470 30.129 28.738 -0.132 0.000 1.274 382 Q HN 0.695 nan 8.270 nan 0.000 0.449 383 L N 4.417 125.525 121.223 -0.192 0.000 2.325 383 L HA 0.628 4.968 4.340 0.000 0.000 0.278 383 L C 0.083 176.895 176.870 -0.097 0.000 1.023 383 L CA -0.288 54.463 54.840 -0.149 0.000 0.811 383 L CB 1.440 43.380 42.059 -0.198 0.000 1.249 383 L HN 0.806 nan 8.230 nan 0.000 0.431 384 R N -0.059 120.403 120.500 -0.062 0.000 2.855 384 R HA 0.573 4.913 4.340 0.000 0.000 0.266 384 R C -0.242 176.040 176.300 -0.030 0.000 1.034 384 R CA -0.061 56.010 56.100 -0.049 0.000 0.944 384 R CB 1.390 31.659 30.300 -0.052 0.000 1.219 384 R HN 0.579 nan 8.270 nan 0.000 0.474 385 S N -0.150 115.534 115.700 -0.026 0.000 3.628 385 S HA -0.151 4.319 4.470 0.000 0.000 0.373 385 S C 0.105 174.702 174.600 -0.004 0.000 0.968 385 S CA 0.556 58.747 58.200 -0.016 0.000 1.215 385 S CB -2.038 61.152 63.200 -0.018 0.000 0.912 385 S HN 0.533 nan 8.310 nan 0.000 0.495 386 L N 1.555 122.776 121.223 -0.003 0.000 2.490 386 L HA 0.428 4.768 4.340 0.000 0.000 0.274 386 L C 1.271 178.152 176.870 0.020 0.000 1.201 386 L CA 0.905 55.752 54.840 0.012 0.000 0.869 386 L CB 0.365 42.428 42.059 0.007 0.000 1.123 386 L HN 0.803 nan 8.230 nan 0.000 0.484 387 T N -1.812 112.763 114.554 0.036 0.000 2.864 387 T HA 0.183 4.534 4.350 0.000 0.000 0.289 387 T C 0.726 175.456 174.700 0.049 0.000 1.082 387 T CA -0.500 61.620 62.100 0.033 0.000 1.009 387 T CB 1.648 70.533 68.868 0.029 0.000 1.234 387 T HN 0.342 nan 8.240 nan 0.000 0.526 388 S N -0.466 115.258 115.700 0.040 0.000 2.442 388 S HA -0.057 4.414 4.470 0.000 0.000 0.236 388 S C 1.454 176.094 174.600 0.067 0.000 1.007 388 S CA 1.308 59.536 58.200 0.048 0.000 0.965 388 S CB -0.569 62.648 63.200 0.029 0.000 0.773 388 S HN 0.750 nan 8.310 nan 0.000 0.504 389 E N 0.303 120.544 120.200 0.068 0.000 2.502 389 E HA -0.010 4.340 4.350 0.000 0.000 0.194 389 E C 0.517 177.192 176.600 0.126 0.000 1.062 389 E CA 0.235 56.685 56.400 0.084 0.000 0.867 389 E CB 0.126 29.867 29.700 0.068 0.000 0.888 389 E HN 0.407 nan 8.360 nan 0.000 0.510 390 D N 0.231 120.716 120.400 0.141 0.000 2.360 390 D HA 0.024 4.664 4.640 0.000 0.000 0.210 390 D C 0.012 176.461 176.300 0.247 0.000 1.047 390 D CA 0.255 54.384 54.000 0.214 0.000 0.854 390 D CB 0.348 41.249 40.800 0.169 0.000 0.936 390 D HN -0.119 nan 8.370 nan 0.000 0.514 391 S N 0.858 116.661 115.700 0.172 0.000 2.515 391 S HA 0.471 4.941 4.470 0.000 0.000 0.285 391 S C 0.322 175.010 174.600 0.146 0.000 1.265 391 S CA -0.206 58.095 58.200 0.168 0.000 1.079 391 S CB 0.840 64.118 63.200 0.130 0.000 0.877 391 S HN 0.352 nan 8.310 nan 0.000 0.493 392 A N 3.287 126.198 122.820 0.152 0.000 2.438 392 A HA 0.643 4.963 4.320 0.000 0.000 0.301 392 A C -1.463 176.085 177.584 -0.061 0.000 1.101 392 A CA -0.736 51.286 52.037 -0.024 0.000 0.621 392 A CB 0.623 19.481 19.000 -0.237 0.000 1.350 392 A HN 0.521 nan 8.150 nan 0.000 0.496 393 V N 0.677 120.467 119.914 -0.206 0.000 2.435 393 V HA 0.555 4.675 4.120 0.000 0.000 0.290 393 V C -1.376 174.476 176.094 -0.404 0.000 1.030 393 V CA -0.227 61.943 62.300 -0.216 0.000 0.881 393 V CB 0.922 32.594 31.823 -0.250 0.000 0.983 393 V HN 0.653 nan 8.190 nan 0.000 0.445 394 Y N 4.195 124.401 120.300 -0.157 0.000 2.335 394 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 394 Y C -0.295 175.587 175.900 -0.031 0.000 0.977 394 Y CA -0.770 57.340 58.100 0.018 0.000 1.114 394 Y CB 1.430 39.964 38.460 0.124 0.000 1.182 394 Y HN 0.492 nan 8.280 nan 0.000 0.463 395 F N 2.044 122.215 119.950 0.368 0.000 2.507 395 F HA 0.670 5.197 4.527 0.000 0.000 0.327 395 F C 0.008 175.833 175.800 0.042 0.000 1.068 395 F CA -1.070 57.093 58.000 0.272 0.000 0.965 395 F CB 1.361 40.622 39.000 0.434 0.000 1.192 395 F HN 0.522 nan 8.300 nan 0.000 0.476 396 c N 0.923 119.477 118.600 -0.076 0.000 2.507 396 c HA 1.000 5.570 4.570 0.000 0.000 0.319 396 c C -0.449 173.332 174.090 -0.514 0.000 1.208 396 c CA -0.788 55.105 56.329 -0.727 0.000 1.619 396 c CB 0.340 42.069 42.510 -1.303 0.000 2.230 396 c HN 1.075 nan 8.230 nan 0.000 0.492 397 A N 2.947 125.325 122.820 -0.737 0.000 2.498 397 A HA 0.869 5.190 4.320 0.000 0.000 0.298 397 A C -0.717 176.479 177.584 -0.648 0.000 1.075 397 A CA -0.696 50.828 52.037 -0.856 0.000 0.714 397 A CB 1.261 19.283 19.000 -1.631 0.000 1.299 397 A HN 1.063 nan 8.150 nan 0.000 0.407 398 R N 1.002 121.248 120.500 -0.423 0.000 2.404 398 R HA 0.583 4.923 4.340 0.000 0.000 0.291 398 R C -0.636 175.555 176.300 -0.182 0.000 1.025 398 R CA -0.106 55.839 56.100 -0.258 0.000 0.991 398 R CB 0.933 31.142 30.300 -0.151 0.000 1.053 398 R HN 0.681 nan 8.270 nan 0.000 0.479 399 S N 2.269 117.916 115.700 -0.088 0.000 2.541 399 S HA 0.286 4.756 4.470 0.000 0.000 0.283 399 S C -0.913 173.834 174.600 0.244 0.000 1.196 399 S CA -0.603 57.671 58.200 0.123 0.000 1.062 399 S CB 1.357 64.626 63.200 0.115 0.000 1.009 399 S HN 0.486 nan 8.310 nan 0.000 0.502 400 E N 1.823 122.256 120.200 0.388 0.000 2.260 400 E HA 0.161 4.511 4.350 0.000 0.000 0.266 400 E C -1.574 175.241 176.600 0.358 0.000 0.887 400 E CA -0.557 56.049 56.400 0.343 0.000 0.777 400 E CB 1.674 31.506 29.700 0.220 0.000 1.205 400 E HN 0.696 nan 8.360 nan 0.000 0.414 401 Y N 4.515 124.867 120.300 0.088 0.000 2.442 401 Y HA 0.115 4.665 4.550 0.000 0.000 0.330 401 Y C -0.788 175.014 175.900 -0.163 0.000 1.129 401 Y CA 0.014 57.860 58.100 -0.424 0.000 1.365 401 Y CB 0.305 38.510 38.460 -0.425 0.000 1.233 401 Y HN 0.415 nan 8.280 nan 0.000 0.529 402 Y N 2.817 122.606 120.300 -0.853 0.000 2.354 402 Y HA 0.555 5.105 4.550 0.000 0.000 0.330 402 Y C 0.316 175.659 175.900 -0.929 0.000 1.011 402 Y CA -1.721 56.016 58.100 -0.604 0.000 1.099 402 Y CB 0.798 39.072 38.460 -0.310 0.000 1.179 402 Y HN 0.942 nan 8.280 nan 0.000 0.442 403 G N 2.376 110.824 108.800 -0.587 0.000 2.780 403 G HA2 0.239 4.199 3.960 0.000 0.000 0.334 403 G HA3 0.239 4.199 3.960 0.000 0.000 0.334 403 G C 0.963 175.599 174.900 -0.440 0.000 0.244 403 G CA 1.188 46.018 45.100 -0.450 0.000 1.197 403 G HN 2.141 nan 8.290 nan 0.000 0.369 404 G N -0.564 107.854 108.800 -0.637 0.000 2.541 404 G HA2 0.011 3.971 3.960 0.000 0.000 0.201 404 G HA3 0.011 3.971 3.960 0.000 0.000 0.201 404 G C 0.416 175.016 174.900 -0.500 0.000 1.026 404 G CA 0.675 45.555 45.100 -0.367 0.000 0.687 404 G HN 1.773 nan 8.290 nan 0.000 0.492 405 S N -1.708 113.372 115.700 -1.032 0.000 2.790 405 S HA 0.790 5.260 4.470 0.000 0.000 0.292 405 S C -1.822 171.925 174.600 -1.421 0.000 1.197 405 S CA -0.523 57.125 58.200 -0.920 0.000 0.851 405 S CB 0.839 63.684 63.200 -0.592 0.000 1.217 405 S HN 0.578 nan 8.310 nan 0.000 0.526 406 Y N 1.646 121.594 120.300 -0.586 0.000 2.549 406 Y HA 0.608 5.158 4.550 0.000 0.000 0.339 406 Y C 0.135 176.138 175.900 0.171 0.000 1.053 406 Y CA -0.808 57.181 58.100 -0.184 0.000 1.105 406 Y CB 1.370 39.861 38.460 0.051 0.000 1.258 406 Y HN 0.594 nan 8.280 nan 0.000 0.478 407 K N 0.995 121.706 120.400 0.519 0.000 2.316 407 K HA 0.537 4.857 4.320 0.000 0.000 0.251 407 K C -1.761 175.142 176.600 0.505 0.000 0.934 407 K CA -0.682 55.853 56.287 0.414 0.000 0.802 407 K CB 1.369 34.041 32.500 0.286 0.000 1.171 407 K HN 0.353 nan 8.250 nan 0.000 0.426 408 F N 4.022 124.042 119.950 0.117 0.000 2.462 408 F HA 0.077 4.604 4.527 0.000 0.000 0.354 408 F C 0.979 176.796 175.800 0.029 0.000 1.192 408 F CA -1.341 56.647 58.000 -0.020 0.000 1.173 408 F CB 0.169 39.096 39.000 -0.122 0.000 1.402 408 F HN 0.745 nan 8.300 nan 0.000 0.595 409 D N 1.091 121.584 120.400 0.155 0.000 2.249 409 D HA -0.121 4.519 4.640 0.000 0.000 0.205 409 D C -0.170 175.979 176.300 -0.252 0.000 0.962 409 D CA 0.924 54.914 54.000 -0.016 0.000 0.860 409 D CB -0.171 40.599 40.800 -0.049 0.000 0.955 409 D HN 0.289 nan 8.370 nan 0.000 0.505 410 Y N -1.380 118.954 120.300 0.057 0.000 2.442 410 Y HA 0.446 4.996 4.550 0.000 0.000 0.344 410 Y C -0.900 175.022 175.900 0.038 0.000 0.976 410 Y CA -1.200 56.963 58.100 0.105 0.000 1.040 410 Y CB 1.558 40.023 38.460 0.009 0.000 1.228 410 Y HN -0.231 nan 8.280 nan 0.000 0.451 411 W N 1.067 122.440 121.300 0.121 0.000 2.761 411 W HA 0.693 5.353 4.660 0.000 0.000 0.340 411 W C 0.321 176.914 176.519 0.124 0.000 1.072 411 W CA -1.096 56.299 57.345 0.082 0.000 1.215 411 W CB 1.646 31.115 29.460 0.015 0.000 1.420 411 W HN 0.688 nan 8.180 nan 0.000 0.519 412 G N 1.387 110.394 108.800 0.344 0.000 2.599 412 G HA2 0.216 4.176 3.960 0.000 0.000 0.264 412 G HA3 0.216 4.176 3.960 0.000 0.000 0.264 412 G C 0.674 175.815 174.900 0.401 0.000 1.200 412 G CA -0.405 44.859 45.100 0.272 0.000 0.896 412 G HN 0.531 nan 8.290 nan 0.000 0.536 413 Q N 0.022 119.982 119.800 0.268 0.000 2.436 413 Q HA 0.193 4.533 4.340 0.000 0.000 0.209 413 Q C 0.863 176.982 176.000 0.199 0.000 0.965 413 Q CA 0.993 56.951 55.803 0.258 0.000 0.910 413 Q CB -0.450 28.377 28.738 0.147 0.000 0.980 413 Q HN 1.829 nan 8.270 nan 0.000 0.491 414 G N 0.130 108.981 108.800 0.085 0.000 2.692 414 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 414 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 414 G C -0.945 173.874 174.900 -0.134 0.000 1.243 414 G CA -0.239 44.666 45.100 -0.324 0.000 0.782 414 G HN 0.211 nan 8.290 nan 0.000 0.625 415 T N 2.033 116.535 114.554 -0.086 0.000 2.809 415 T HA 0.631 4.981 4.350 0.000 0.000 0.284 415 T C 0.373 175.103 174.700 0.051 0.000 0.992 415 T CA -0.099 62.016 62.100 0.026 0.000 0.957 415 T CB 1.461 70.390 68.868 0.100 0.000 0.942 415 T HN 0.772 nan 8.240 nan 0.000 0.439 416 T N 4.935 119.510 114.554 0.035 0.000 2.794 416 T HA 0.327 4.677 4.350 0.000 0.000 0.296 416 T C -0.271 174.498 174.700 0.115 0.000 0.949 416 T CA -0.498 61.640 62.100 0.065 0.000 1.101 416 T CB 0.301 69.189 68.868 0.034 0.000 0.905 416 T HN 0.270 nan 8.240 nan 0.000 0.516 417 L N 4.808 126.144 121.223 0.187 0.000 2.280 417 L HA 0.454 4.794 4.340 0.000 0.000 0.287 417 L C -0.558 176.414 176.870 0.170 0.000 1.023 417 L CA -0.287 54.660 54.840 0.179 0.000 0.819 417 L CB 0.982 43.185 42.059 0.239 0.000 1.212 417 L HN 0.616 nan 8.230 nan 0.000 0.420 418 T N 4.712 119.356 114.554 0.150 0.000 2.809 418 T HA 0.396 4.747 4.350 0.000 0.000 0.296 418 T C -0.118 174.680 174.700 0.164 0.000 1.015 418 T CA -0.346 61.860 62.100 0.177 0.000 0.954 418 T CB 1.550 70.554 68.868 0.228 0.000 0.950 418 T HN 0.338 nan 8.240 nan 0.000 0.450 419 V N 4.205 124.198 119.914 0.132 0.000 2.364 419 V HA 0.720 4.840 4.120 0.000 0.000 0.272 419 V C 0.283 176.418 176.094 0.069 0.000 1.036 419 V CA -0.554 61.800 62.300 0.090 0.000 0.880 419 V CB 0.416 32.280 31.823 0.069 0.000 0.991 419 V HN 1.057 nan 8.190 nan 0.000 0.460 420 S N 2.298 118.021 115.700 0.039 0.000 2.596 420 S HA 0.435 4.905 4.470 0.000 0.000 0.270 420 S C 0.417 174.950 174.600 -0.111 0.000 1.155 420 S CA -0.022 58.147 58.200 -0.053 0.000 0.827 420 S CB 1.858 64.994 63.200 -0.107 0.000 1.130 420 S HN 0.682 nan 8.310 nan 0.000 0.467 421 S N 0.402 116.003 115.700 -0.166 0.000 2.524 421 S HA 0.453 4.923 4.470 0.000 0.000 0.216 421 S C 1.037 175.494 174.600 -0.239 0.000 0.987 421 S CA 0.116 58.223 58.200 -0.155 0.000 0.909 421 S CB -0.563 62.566 63.200 -0.120 0.000 0.781 421 S HN 1.331 nan 8.310 nan 0.000 0.521 422 A N 1.452 124.000 122.820 -0.453 0.000 2.466 422 A HA 0.601 4.921 4.320 0.000 0.000 0.238 422 A C 0.733 178.043 177.584 -0.457 0.000 1.074 422 A CA 0.179 51.841 52.037 -0.625 0.000 0.774 422 A CB -0.300 17.928 19.000 -1.286 0.000 1.015 422 A HN 0.528 nan 8.150 nan 0.000 0.498 423 G N -0.398 108.274 108.800 -0.214 0.000 2.537 423 G HA2 0.519 4.479 3.960 0.000 0.000 0.323 423 G HA3 0.519 4.479 3.960 0.000 0.000 0.323 423 G C -0.221 174.797 174.900 0.197 0.000 1.207 423 G CA -0.402 44.701 45.100 0.006 0.000 0.976 423 G HN 0.718 nan 8.290 nan 0.000 0.487 424 T N 1.433 116.144 114.554 0.262 0.000 2.831 424 T HA 0.395 4.745 4.350 0.000 0.000 0.291 424 T C -0.029 174.831 174.700 0.267 0.000 0.981 424 T CA 0.776 63.069 62.100 0.321 0.000 1.174 424 T CB 0.138 69.127 68.868 0.202 0.000 0.929 424 T HN 0.440 nan 8.240 nan 0.000 0.532 425 T N 7.005 121.764 114.554 0.343 0.000 2.991 425 T HA 0.450 4.800 4.350 0.000 0.000 0.303 425 T C -2.638 172.218 174.700 0.260 0.000 1.015 425 T CA -1.157 61.090 62.100 0.245 0.000 1.007 425 T CB 2.166 71.149 68.868 0.192 0.000 1.034 425 T HN 0.290 nan 8.240 nan 0.000 0.446 426 P HA 0.370 nan 4.420 nan 0.000 0.277 426 P C -2.719 174.580 177.300 -0.001 0.000 1.240 426 P CA -1.735 61.432 63.100 0.112 0.000 0.798 426 P CB 0.119 31.892 31.700 0.121 0.000 0.979 427 P HA 0.160 nan 4.420 nan 0.000 0.276 427 P C -0.584 176.635 177.300 -0.135 0.000 1.261 427 P CA -0.279 62.770 63.100 -0.085 0.000 0.800 427 P CB 0.598 32.162 31.700 -0.227 0.000 1.066 428 S N 0.031 115.611 115.700 -0.199 0.000 2.433 428 S HA 0.358 4.828 4.470 0.000 0.000 0.310 428 S C -0.128 174.084 174.600 -0.646 0.000 1.097 428 S CA -0.596 57.346 58.200 -0.430 0.000 1.103 428 S CB 0.594 63.517 63.200 -0.462 0.000 0.992 428 S HN 0.166 nan 8.310 nan 0.000 0.469 429 V N 4.853 124.436 119.914 -0.552 0.000 2.394 429 V HA 0.426 4.546 4.120 0.000 0.000 0.282 429 V C -1.282 174.595 176.094 -0.361 0.000 1.031 429 V CA -0.543 61.519 62.300 -0.396 0.000 0.881 429 V CB 0.406 32.094 31.823 -0.226 0.000 0.982 429 V HN 0.763 nan 8.190 nan 0.000 0.451 430 Y N 6.064 126.366 120.300 0.003 0.000 2.331 430 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 430 Y C -2.229 173.690 175.900 0.032 0.000 0.960 430 Y CA -3.393 54.718 58.100 0.018 0.000 1.130 430 Y CB 1.887 40.363 38.460 0.027 0.000 1.164 430 Y HN 0.438 nan 8.280 nan 0.000 0.458 431 P HA 0.155 nan 4.420 nan 0.000 0.276 431 P C -0.966 176.427 177.300 0.155 0.000 1.230 431 P CA -0.197 62.994 63.100 0.153 0.000 0.776 431 P CB 1.473 33.247 31.700 0.124 0.000 0.888 432 L N 3.110 124.435 121.223 0.171 0.000 2.318 432 L HA 0.541 4.881 4.340 0.000 0.000 0.277 432 L C 0.423 177.366 176.870 0.122 0.000 1.008 432 L CA -0.675 54.247 54.840 0.137 0.000 0.846 432 L CB 0.743 42.891 42.059 0.149 0.000 1.220 432 L HN 0.419 nan 8.230 nan 0.000 0.423 433 A N 5.095 127.967 122.820 0.087 0.000 2.312 433 A HA 0.893 5.213 4.320 0.000 0.000 0.328 433 A C -2.373 175.239 177.584 0.048 0.000 1.158 433 A CA -1.460 50.617 52.037 0.068 0.000 0.821 433 A CB 0.166 19.201 19.000 0.058 0.000 1.170 433 A HN 0.536 nan 8.150 nan 0.000 0.490 434 P HA 0.193 nan 4.420 nan 0.000 0.262 434 P C 0.593 177.907 177.300 0.022 0.000 1.182 434 P CA 0.542 63.658 63.100 0.026 0.000 0.761 434 P CB 0.512 32.223 31.700 0.019 0.000 0.795 435 G N 1.816 110.627 108.800 0.019 0.000 2.535 435 G HA2 0.263 4.223 3.960 0.000 0.000 0.282 435 G HA3 0.263 4.223 3.960 0.000 0.000 0.282 435 G C 0.704 175.610 174.900 0.011 0.000 1.350 435 G CA -0.033 45.075 45.100 0.014 0.000 1.039 435 G HN 0.469 nan 8.290 nan 0.000 0.509 436 S N -0.159 115.546 115.700 0.008 0.000 1.904 436 S HA -0.333 4.138 4.470 0.000 0.000 0.529 436 S C 1.539 176.142 174.600 0.006 0.000 0.923 436 S CA 1.749 59.953 58.200 0.006 0.000 3.320 436 S CB -1.481 61.722 63.200 0.004 0.000 2.316 436 S HN 1.587 nan 8.310 nan 0.000 0.572 437 A N 1.339 124.162 122.820 0.005 0.000 2.272 437 A HA 0.683 5.004 4.320 0.000 0.000 0.275 437 A C 0.553 178.140 177.584 0.005 0.000 1.096 437 A CA 0.005 52.044 52.037 0.005 0.000 0.822 437 A CB -0.125 18.878 19.000 0.004 0.000 1.088 437 A HN 1.479 nan 8.150 nan 0.000 0.495 438 A N 0.630 123.453 122.820 0.005 0.000 2.512 438 A HA 0.200 4.520 4.320 0.000 0.000 0.278 438 A C 0.496 178.083 177.584 0.005 0.000 1.128 438 A CA 0.371 52.410 52.037 0.005 0.000 0.818 438 A CB -0.693 18.309 19.000 0.004 0.000 1.044 438 A HN 0.698 nan 8.150 nan 0.000 0.526 439 Q N 3.120 122.924 119.800 0.006 0.000 2.377 439 Q HA 0.396 4.736 4.340 0.000 0.000 0.249 439 Q C -0.608 175.395 176.000 0.005 0.000 1.005 439 Q CA 0.379 56.186 55.803 0.007 0.000 0.912 439 Q CB 0.145 28.889 28.738 0.010 0.000 1.223 439 Q HN 0.944 nan 8.270 nan 0.000 0.459 440 T N 1.984 116.541 114.554 0.004 0.000 0.541 440 T HA -0.165 4.185 4.350 0.000 0.000 0.774 440 T C -1.068 173.632 174.700 0.001 0.000 0.992 440 T CA -0.052 62.049 62.100 0.002 0.000 4.077 440 T CB -0.626 68.242 68.868 0.001 0.000 2.303 440 T HN 0.861 nan 8.240 nan 0.000 0.398 441 N N 0.110 118.810 118.700 -0.000 0.000 2.269 441 N HA 0.795 5.535 4.740 0.000 0.000 0.304 441 N C 0.675 176.183 175.510 -0.003 0.000 1.072 441 N CA -0.049 53.000 53.050 -0.001 0.000 0.802 441 N CB 2.098 40.584 38.487 -0.000 0.000 1.348 441 N HN 0.775 nan 8.380 nan 0.000 0.484 442 S N -0.546 115.151 115.700 -0.005 0.000 1.552 442 S HA -0.197 4.273 4.470 0.000 0.000 0.237 442 S C -0.135 174.458 174.600 -0.011 0.000 0.756 442 S CA 1.218 59.414 58.200 -0.007 0.000 1.349 442 S CB -0.709 62.488 63.200 -0.006 0.000 1.675 442 S HN 0.626 nan 8.310 nan 0.000 0.517 443 M N 1.191 120.784 119.600 -0.012 0.000 2.578 443 M HA 0.657 5.137 4.480 0.000 0.000 0.321 443 M C -0.417 175.873 176.300 -0.018 0.000 1.182 443 M CA -0.319 54.970 55.300 -0.019 0.000 0.965 443 M CB 1.458 34.048 32.600 -0.017 0.000 1.694 443 M HN 0.213 nan 8.290 nan 0.000 0.461 444 V N 0.990 120.887 119.914 -0.028 0.000 2.656 444 V HA 0.528 4.649 4.120 0.000 0.000 0.307 444 V C -0.218 175.852 176.094 -0.041 0.000 1.051 444 V CA -0.665 61.620 62.300 -0.026 0.000 0.893 444 V CB 2.133 33.941 31.823 -0.025 0.000 0.999 444 V HN 0.883 nan 8.190 nan 0.000 0.426 445 T N 6.234 120.773 114.554 -0.025 0.000 2.758 445 T HA 0.697 5.047 4.350 0.000 0.000 0.285 445 T C -0.351 174.335 174.700 -0.024 0.000 0.981 445 T CA -0.209 61.873 62.100 -0.031 0.000 0.965 445 T CB 0.650 69.523 68.868 0.008 0.000 0.927 445 T HN 0.361 nan 8.240 nan 0.000 0.448 446 L N 2.022 123.201 121.223 -0.075 0.000 2.322 446 L HA 0.936 5.276 4.340 0.000 0.000 0.269 446 L C 0.720 177.619 176.870 0.048 0.000 1.012 446 L CA -0.945 53.882 54.840 -0.022 0.000 0.815 446 L CB 1.910 43.926 42.059 -0.072 0.000 1.295 446 L HN 0.757 nan 8.230 nan 0.000 0.438 447 G N -0.780 108.165 108.800 0.242 0.000 2.766 447 G HA2 0.576 4.536 3.960 0.000 0.000 0.288 447 G HA3 0.576 4.536 3.960 0.000 0.000 0.288 447 G C -2.173 173.018 174.900 0.484 0.000 1.408 447 G CA -0.423 44.914 45.100 0.395 0.000 0.852 447 G HN 0.669 nan 8.290 nan 0.000 0.487 448 c N 0.981 119.808 118.600 0.378 0.000 2.716 448 c HA 0.643 5.213 4.570 0.000 0.000 0.366 448 c C -1.047 173.130 174.090 0.143 0.000 1.073 448 c CA -0.804 55.628 56.329 0.171 0.000 1.260 448 c CB 0.258 42.711 42.510 -0.096 0.000 1.755 448 c HN 0.786 nan 8.230 nan 0.000 0.475 449 L N 7.183 128.487 121.223 0.134 0.000 2.272 449 L HA 0.699 5.039 4.340 0.000 0.000 0.289 449 L C -0.860 176.043 176.870 0.056 0.000 1.032 449 L CA -0.064 54.860 54.840 0.140 0.000 0.810 449 L CB 1.636 43.823 42.059 0.213 0.000 1.205 449 L HN 0.586 nan 8.230 nan 0.000 0.422 450 V N 6.142 126.084 119.914 0.047 0.000 2.293 450 V HA 0.359 4.480 4.120 0.000 0.000 0.275 450 V C 0.070 176.236 176.094 0.119 0.000 1.021 450 V CA -0.648 61.642 62.300 -0.017 0.000 0.815 450 V CB 1.412 33.188 31.823 -0.080 0.000 1.025 450 V HN 0.677 nan 8.190 nan 0.000 0.448 451 K N 2.960 123.397 120.400 0.063 0.000 2.182 451 K HA 0.629 4.949 4.320 0.000 0.000 0.262 451 K C 0.797 177.479 176.600 0.137 0.000 0.957 451 K CA 0.140 56.506 56.287 0.133 0.000 0.842 451 K CB 1.545 34.136 32.500 0.152 0.000 1.099 451 K HN 0.891 nan 8.250 nan 0.000 0.438 452 G N 3.448 112.320 108.800 0.120 0.000 2.350 452 G HA2 -0.272 3.688 3.960 0.000 0.000 0.298 452 G HA3 -0.272 3.688 3.960 0.000 0.000 0.298 452 G C -0.710 174.255 174.900 0.107 0.000 1.037 452 G CA 1.002 46.141 45.100 0.066 0.000 1.074 452 G HN 0.607 nan 8.290 nan 0.000 0.511 453 Y N -1.999 118.333 120.300 0.055 0.000 2.567 453 Y HA 0.890 5.440 4.550 0.000 0.000 0.333 453 Y C -0.418 175.646 175.900 0.273 0.000 1.106 453 Y CA -3.289 54.814 58.100 0.005 0.000 1.157 453 Y CB 1.512 39.776 38.460 -0.327 0.000 1.277 453 Y HN 0.478 nan 8.280 nan 0.000 0.490 454 F N 2.873 122.967 119.950 0.240 0.000 2.652 454 F HA 0.550 5.077 4.527 0.000 0.000 0.320 454 F C -3.055 172.990 175.800 0.409 0.000 1.115 454 F CA -1.847 56.338 58.000 0.308 0.000 1.053 454 F CB 2.144 41.234 39.000 0.149 0.000 1.297 454 F HN 0.467 nan 8.300 nan 0.000 0.471 455 P HA 0.241 nan 4.420 nan 0.000 0.306 455 P C -1.023 176.179 177.300 -0.164 0.000 1.309 455 P CA -0.256 62.372 63.100 -0.787 0.000 0.759 455 P CB 1.166 32.456 31.700 -0.684 0.000 1.314 456 E N 0.272 120.221 120.200 -0.419 0.000 2.373 456 E HA 0.294 4.645 4.350 0.000 0.000 0.263 456 E C -1.683 174.842 176.600 -0.124 0.000 1.073 456 E CA -0.929 55.302 56.400 -0.282 0.000 0.894 456 E CB 0.142 29.536 29.700 -0.510 0.000 1.008 456 E HN 0.456 nan 8.360 nan 0.000 0.420 457 P HA 0.411 nan 4.420 nan 0.000 0.310 457 P C -1.042 176.261 177.300 0.005 0.000 1.292 457 P CA -0.619 62.468 63.100 -0.022 0.000 0.861 457 P CB 1.455 33.122 31.700 -0.055 0.000 1.337 458 V N -3.364 116.482 119.914 -0.114 0.000 2.864 458 V HA 0.868 4.988 4.120 0.000 0.000 0.314 458 V C -0.337 175.672 176.094 -0.141 0.000 1.073 458 V CA -0.660 61.516 62.300 -0.206 0.000 0.956 458 V CB 1.222 32.703 31.823 -0.569 0.000 1.023 458 V HN 0.824 nan 8.190 nan 0.000 0.435 459 T N 0.450 114.929 114.554 -0.125 0.000 2.807 459 T HA 0.801 5.151 4.350 0.000 0.000 0.279 459 T C -0.657 173.967 174.700 -0.127 0.000 0.993 459 T CA -0.624 61.417 62.100 -0.098 0.000 0.970 459 T CB 1.357 70.181 68.868 -0.073 0.000 0.950 459 T HN 0.954 nan 8.240 nan 0.000 0.441 460 V N 2.830 122.673 119.914 -0.119 0.000 2.555 460 V HA 0.812 4.932 4.120 0.000 0.000 0.302 460 V C 0.347 176.349 176.094 -0.154 0.000 1.038 460 V CA -0.602 61.592 62.300 -0.178 0.000 0.887 460 V CB 1.786 33.505 31.823 -0.173 0.000 0.991 460 V HN 1.163 nan 8.190 nan 0.000 0.434 461 T N 2.983 117.396 114.554 -0.235 0.000 2.883 461 T HA 0.629 4.980 4.350 0.000 0.000 0.301 461 T C -2.108 172.455 174.700 -0.230 0.000 1.158 461 T CA -0.353 61.673 62.100 -0.124 0.000 1.007 461 T CB 1.248 70.079 68.868 -0.061 0.000 1.186 461 T HN 0.569 nan 8.240 nan 0.000 0.499 462 W N 2.483 123.773 121.300 -0.017 0.000 2.587 462 W HA 0.478 5.138 4.660 0.000 0.000 0.324 462 W C 0.450 176.962 176.519 -0.011 0.000 1.040 462 W CA -0.495 56.844 57.345 -0.011 0.000 1.222 462 W CB 0.887 30.341 29.460 -0.010 0.000 1.381 462 W HN 0.727 nan 8.180 nan 0.000 0.483 463 N N 1.876 120.708 118.700 0.220 0.000 2.714 463 N HA -0.247 4.493 4.740 0.000 0.000 0.252 463 N C 0.297 175.850 175.510 0.073 0.000 1.014 463 N CA 1.664 54.789 53.050 0.125 0.000 0.735 463 N CB -1.576 36.985 38.487 0.123 0.000 0.924 463 N HN 0.547 nan 8.380 nan 0.000 0.540 464 S N -3.208 112.517 115.700 0.042 0.000 3.358 464 S HA -0.193 4.277 4.470 0.000 0.000 0.309 464 S C 1.385 176.000 174.600 0.025 0.000 1.247 464 S CA 1.882 60.092 58.200 0.017 0.000 0.961 464 S CB -1.495 61.712 63.200 0.011 0.000 1.074 464 S HN 1.652 nan 8.310 nan 0.000 0.625 465 G N -0.804 108.028 108.800 0.053 0.000 2.195 465 G HA2 -0.307 3.653 3.960 0.000 0.000 0.224 465 G HA3 -0.307 3.653 3.960 0.000 0.000 0.224 465 G C 0.777 175.707 174.900 0.050 0.000 0.990 465 G CA 0.618 45.750 45.100 0.052 0.000 0.639 465 G HN 0.881 nan 8.290 nan 0.000 0.514 466 S N -0.687 115.042 115.700 0.050 0.000 2.419 466 S HA 0.117 4.587 4.470 0.000 0.000 0.233 466 S C 0.836 175.459 174.600 0.038 0.000 1.016 466 S CA 1.002 59.224 58.200 0.036 0.000 0.974 466 S CB 0.091 63.311 63.200 0.033 0.000 0.786 466 S HN 0.476 nan 8.310 nan 0.000 0.492 467 L N 2.460 123.723 121.223 0.067 0.000 2.287 467 L HA 0.357 4.697 4.340 0.000 0.000 0.280 467 L C 0.837 177.737 176.870 0.050 0.000 1.055 467 L CA -0.143 54.725 54.840 0.046 0.000 0.863 467 L CB 0.548 42.647 42.059 0.067 0.000 1.245 467 L HN 0.098 nan 8.230 nan 0.000 0.432 468 S N -0.373 115.332 115.700 0.007 0.000 2.524 468 S HA 0.252 4.723 4.470 0.000 0.000 0.222 468 S C 0.782 175.350 174.600 -0.053 0.000 1.040 468 S CA -0.250 57.949 58.200 -0.002 0.000 0.915 468 S CB 0.130 63.330 63.200 -0.000 0.000 0.831 468 S HN 0.449 nan 8.310 nan 0.000 0.492 469 S N 1.234 116.892 115.700 -0.071 0.000 2.537 469 S HA 0.579 5.049 4.470 0.000 0.000 0.275 469 S C 1.155 175.664 174.600 -0.151 0.000 1.272 469 S CA 0.169 58.309 58.200 -0.100 0.000 1.050 469 S CB 0.876 64.032 63.200 -0.074 0.000 0.961 469 S HN 1.049 nan 8.310 nan 0.000 0.496 470 G N 1.114 109.796 108.800 -0.196 0.000 2.176 470 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 470 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 470 G C 0.208 174.903 174.900 -0.342 0.000 0.979 470 G CA 0.048 45.004 45.100 -0.241 0.000 0.641 470 G HN 1.327 nan 8.290 nan 0.000 0.530 471 V N -1.435 118.281 119.914 -0.330 0.000 2.649 471 V HA 0.778 4.899 4.120 0.000 0.000 0.292 471 V C 0.096 175.960 176.094 -0.384 0.000 1.055 471 V CA -0.906 61.232 62.300 -0.271 0.000 1.023 471 V CB 1.351 33.128 31.823 -0.076 0.000 0.992 471 V HN 0.321 nan 8.190 nan 0.000 0.480 472 H N 2.210 121.239 119.070 -0.068 0.000 2.840 472 H HA 0.491 5.047 4.556 0.000 0.000 0.340 472 H C -0.769 174.380 175.328 -0.300 0.000 1.004 472 H CA -0.391 55.499 56.048 -0.264 0.000 1.288 472 H CB 2.150 31.665 29.762 -0.411 0.000 1.607 472 H HN 0.826 nan 8.280 nan 0.000 0.522 473 T N 4.777 119.217 114.554 -0.190 0.000 2.770 473 T HA 0.343 4.693 4.350 0.000 0.000 0.283 473 T C 0.107 174.690 174.700 -0.195 0.000 0.988 473 T CA -0.572 61.491 62.100 -0.062 0.000 0.957 473 T CB 0.283 69.171 68.868 0.034 0.000 0.930 473 T HN 0.162 nan 8.240 nan 0.000 0.443 474 F N 3.204 123.230 119.950 0.125 0.000 2.384 474 F HA 0.410 4.937 4.527 0.000 0.000 0.338 474 F C -1.810 174.046 175.800 0.093 0.000 1.103 474 F CA -2.646 55.414 58.000 0.100 0.000 1.157 474 F CB -0.036 39.019 39.000 0.092 0.000 1.167 474 F HN 0.313 nan 8.300 nan 0.000 0.529 475 P HA 0.061 nan 4.420 nan 0.000 0.262 475 P C -0.741 176.678 177.300 0.199 0.000 1.182 475 P CA -0.060 63.141 63.100 0.169 0.000 0.761 475 P CB 0.355 32.142 31.700 0.145 0.000 0.795 476 A N 3.463 126.395 122.820 0.187 0.000 2.498 476 A HA 0.292 4.612 4.320 0.000 0.000 0.239 476 A C -0.010 177.721 177.584 0.245 0.000 1.068 476 A CA 0.035 52.217 52.037 0.241 0.000 0.766 476 A CB 0.035 19.189 19.000 0.257 0.000 1.003 476 A HN 0.396 nan 8.150 nan 0.000 0.497 477 V N 3.411 123.457 119.914 0.220 0.000 2.513 477 V HA 0.272 4.392 4.120 0.000 0.000 0.299 477 V C -0.298 175.855 176.094 0.097 0.000 1.035 477 V CA -0.692 61.702 62.300 0.156 0.000 0.889 477 V CB 1.574 33.455 31.823 0.096 0.000 0.988 477 V HN 0.797 nan 8.190 nan 0.000 0.440 478 L N 5.522 126.759 121.223 0.022 0.000 2.315 478 L HA 0.334 4.674 4.340 0.000 0.000 0.283 478 L C 0.519 177.321 176.870 -0.113 0.000 1.089 478 L CA 0.513 55.246 54.840 -0.178 0.000 0.833 478 L CB 0.972 42.913 42.059 -0.197 0.000 1.170 478 L HN 0.879 nan 8.230 nan 0.000 0.442 479 Q N 1.772 121.492 119.800 -0.133 0.000 3.050 479 Q HA 0.349 4.689 4.340 0.000 0.000 0.256 479 Q C 0.213 176.154 176.000 -0.099 0.000 1.161 479 Q CA -0.271 55.485 55.803 -0.079 0.000 0.329 479 Q CB -0.383 28.326 28.738 -0.047 0.000 5.721 479 Q HN 0.501 nan 8.270 nan 0.000 0.326 480 S N 1.519 117.166 115.700 -0.088 0.000 4.087 480 S HA 0.130 4.600 4.470 0.000 0.000 0.213 480 S C -0.796 173.725 174.600 -0.133 0.000 1.415 480 S CA 0.024 58.169 58.200 -0.091 0.000 0.893 480 S CB -0.922 62.241 63.200 -0.063 0.000 1.529 480 S HN 0.481 nan 8.310 nan 0.000 0.457 481 D N 0.357 120.653 120.400 -0.173 0.000 3.028 481 D HA -0.155 4.485 4.640 0.000 0.000 0.207 481 D C -0.309 175.818 176.300 -0.289 0.000 1.100 481 D CA 0.935 54.793 54.000 -0.237 0.000 0.995 481 D CB -0.979 39.684 40.800 -0.230 0.000 1.108 481 D HN 0.412 nan 8.370 nan 0.000 0.421 482 L N -0.078 120.989 121.223 -0.260 0.000 2.370 482 L HA 0.465 4.805 4.340 0.000 0.000 0.266 482 L C -0.071 176.570 176.870 -0.381 0.000 1.002 482 L CA -1.035 53.672 54.840 -0.223 0.000 0.818 482 L CB 1.411 43.411 42.059 -0.098 0.000 1.325 482 L HN -0.216 nan 8.230 nan 0.000 0.418 483 Y N 0.055 120.152 120.300 -0.338 0.000 2.307 483 Y HA 0.476 5.027 4.550 0.000 0.000 0.324 483 Y C 0.433 176.113 175.900 -0.367 0.000 1.238 483 Y CA -0.212 57.591 58.100 -0.494 0.000 1.280 483 Y CB 1.693 39.560 38.460 -0.987 0.000 1.248 483 Y HN 0.374 nan 8.280 nan 0.000 0.508 484 T N 4.349 118.953 114.554 0.083 0.000 2.916 484 T HA 0.640 4.990 4.350 0.000 0.000 0.298 484 T C -1.451 173.404 174.700 0.258 0.000 1.031 484 T CA -0.668 61.546 62.100 0.190 0.000 0.993 484 T CB 1.193 70.128 68.868 0.112 0.000 1.045 484 T HN 0.495 nan 8.240 nan 0.000 0.454 485 L N 0.648 122.045 121.223 0.290 0.000 2.502 485 L HA 1.047 5.387 4.340 0.000 0.000 0.253 485 L C -0.716 176.278 176.870 0.205 0.000 1.070 485 L CA -0.857 54.133 54.840 0.250 0.000 0.871 485 L CB 1.638 43.861 42.059 0.272 0.000 1.487 485 L HN 0.697 nan 8.230 nan 0.000 0.408 486 S N -0.490 115.363 115.700 0.256 0.000 2.638 486 S HA 0.917 5.387 4.470 0.000 0.000 0.274 486 S C -0.876 173.993 174.600 0.448 0.000 1.157 486 S CA -0.181 58.185 58.200 0.276 0.000 0.826 486 S CB 1.273 64.587 63.200 0.189 0.000 1.139 486 S HN 1.356 nan 8.310 nan 0.000 0.474 487 S N 0.342 116.301 115.700 0.433 0.000 2.536 487 S HA 0.820 5.290 4.470 0.000 0.000 0.271 487 S C -1.076 173.885 174.600 0.602 0.000 1.134 487 S CA -0.226 58.283 58.200 0.514 0.000 0.897 487 S CB 1.368 64.817 63.200 0.415 0.000 1.094 487 S HN 1.623 nan 8.310 nan 0.000 0.473 488 S N 1.990 117.990 115.700 0.499 0.000 2.599 488 S HA 0.896 5.366 4.470 0.000 0.000 0.294 488 S C -1.111 173.456 174.600 -0.055 0.000 1.094 488 S CA -0.767 57.602 58.200 0.282 0.000 0.931 488 S CB 1.585 64.966 63.200 0.300 0.000 1.093 488 S HN 1.091 nan 8.310 nan 0.000 0.488 489 V N 0.915 120.600 119.914 -0.381 0.000 2.888 489 V HA 0.720 4.840 4.120 0.000 0.000 0.309 489 V C -1.254 174.636 176.094 -0.341 0.000 1.114 489 V CA -0.170 61.778 62.300 -0.587 0.000 0.940 489 V CB 2.425 33.454 31.823 -1.323 0.000 1.021 489 V HN 1.135 nan 8.190 nan 0.000 0.426 490 T N 5.692 120.104 114.554 -0.236 0.000 2.791 490 T HA 0.608 4.958 4.350 0.000 0.000 0.288 490 T C -0.553 174.064 174.700 -0.138 0.000 0.999 490 T CA -0.273 61.744 62.100 -0.139 0.000 0.952 490 T CB 1.153 69.979 68.868 -0.069 0.000 0.938 490 T HN 1.014 nan 8.240 nan 0.000 0.444 491 V N 2.288 122.130 119.914 -0.120 0.000 2.815 491 V HA 0.821 4.941 4.120 0.000 0.000 0.314 491 V C -3.022 173.038 176.094 -0.058 0.000 1.064 491 V CA -3.344 58.901 62.300 -0.093 0.000 0.952 491 V CB 1.661 33.425 31.823 -0.098 0.000 1.020 491 V HN 0.438 nan 8.190 nan 0.000 0.439 492 P HA 0.273 nan 4.420 nan 0.000 0.272 492 P C 0.728 178.014 177.300 -0.024 0.000 1.223 492 P CA 0.039 63.121 63.100 -0.029 0.000 0.784 492 P CB 0.744 32.430 31.700 -0.024 0.000 0.923 493 S N 0.079 115.768 115.700 -0.017 0.000 2.493 493 S HA -0.126 4.344 4.470 0.000 0.000 0.243 493 S C 1.707 176.302 174.600 -0.009 0.000 0.991 493 S CA 1.333 59.526 58.200 -0.012 0.000 0.957 493 S CB -0.774 62.421 63.200 -0.008 0.000 0.756 493 S HN 0.478 nan 8.310 nan 0.000 0.521 494 S N 2.391 118.084 115.700 -0.010 0.000 2.356 494 S HA -0.051 4.419 4.470 0.000 0.000 0.223 494 S C -0.540 174.057 174.600 -0.006 0.000 1.032 494 S CA 1.057 59.253 58.200 -0.007 0.000 1.005 494 S CB -1.506 61.689 63.200 -0.008 0.000 0.867 494 S HN 0.434 nan 8.310 nan 0.000 0.449 495 P HA -0.016 nan 4.420 nan 0.000 0.203 495 P C 0.671 177.971 177.300 -0.001 0.000 1.202 495 P CA 0.612 63.708 63.100 -0.007 0.000 0.917 495 P CB 0.073 31.764 31.700 -0.015 0.000 0.750 496 R N 0.851 121.349 120.500 -0.003 0.000 2.491 496 R HA 0.087 4.427 4.340 0.000 0.000 0.283 496 R C -1.745 174.559 176.300 0.007 0.000 1.072 496 R CA -0.894 55.210 56.100 0.006 0.000 1.048 496 R CB -0.109 30.195 30.300 0.007 0.000 0.983 496 R HN 0.180 nan 8.270 nan 0.000 0.450 497 P HA 0.091 nan 4.420 nan 0.000 0.259 497 P C 0.410 177.720 177.300 0.017 0.000 1.530 497 P CA 0.051 63.162 63.100 0.019 0.000 1.022 497 P CB 0.421 32.134 31.700 0.022 0.000 1.514 498 S N -1.575 114.133 115.700 0.012 0.000 2.436 498 S HA 0.049 4.519 4.470 0.000 0.000 0.228 498 S C 0.751 175.359 174.600 0.013 0.000 1.014 498 S CA 0.292 58.499 58.200 0.011 0.000 0.950 498 S CB -0.260 62.945 63.200 0.007 0.000 0.784 498 S HN 0.177 nan 8.310 nan 0.000 0.504 499 E N 0.808 121.017 120.200 0.014 0.000 2.227 499 E HA 0.421 4.771 4.350 0.000 0.000 0.268 499 E C -1.175 175.441 176.600 0.026 0.000 0.907 499 E CA -0.504 55.907 56.400 0.017 0.000 0.786 499 E CB 1.800 31.508 29.700 0.012 0.000 1.191 499 E HN 0.073 nan 8.360 nan 0.000 0.411 500 T N 1.701 116.275 114.554 0.033 0.000 2.832 500 T HA 0.248 4.598 4.350 0.000 0.000 0.296 500 T C -0.534 174.207 174.700 0.068 0.000 0.968 500 T CA -0.298 61.831 62.100 0.048 0.000 1.107 500 T CB 0.548 69.442 68.868 0.044 0.000 0.916 500 T HN 0.070 nan 8.240 nan 0.000 0.517 501 V N 4.499 124.470 119.914 0.095 0.000 2.444 501 V HA 0.511 4.631 4.120 0.000 0.000 0.294 501 V C 0.051 176.273 176.094 0.213 0.000 1.022 501 V CA -0.654 61.741 62.300 0.158 0.000 0.850 501 V CB 1.990 33.895 31.823 0.136 0.000 0.992 501 V HN 0.985 nan 8.190 nan 0.000 0.426 502 T N 3.348 118.042 114.554 0.234 0.000 2.876 502 T HA 0.413 4.764 4.350 0.000 0.000 0.289 502 T C -0.330 174.411 174.700 0.067 0.000 1.014 502 T CA -0.487 61.695 62.100 0.138 0.000 0.986 502 T CB 1.429 70.332 68.868 0.057 0.000 1.021 502 T HN 0.919 nan 8.240 nan 0.000 0.458 503 c N 2.542 121.014 118.600 -0.214 0.000 2.319 503 c HA 0.765 5.335 4.570 0.000 0.000 0.335 503 c C -0.218 173.640 174.090 -0.388 0.000 1.274 503 c CA -1.150 54.761 56.329 -0.696 0.000 1.806 503 c CB -1.127 40.639 42.510 -1.241 0.000 2.329 503 c HN 0.891 nan 8.230 nan 0.000 0.524 504 N N 1.914 120.398 118.700 -0.360 0.000 2.446 504 N HA 0.550 5.290 4.740 0.000 0.000 0.265 504 N C -0.699 174.668 175.510 -0.238 0.000 0.975 504 N CA -0.540 52.377 53.050 -0.222 0.000 0.928 504 N CB 1.996 40.399 38.487 -0.141 0.000 1.160 504 N HN 0.873 nan 8.380 nan 0.000 0.495 505 V N 0.565 120.357 119.914 -0.204 0.000 2.495 505 V HA 0.927 5.047 4.120 0.000 0.000 0.298 505 V C -0.705 175.305 176.094 -0.140 0.000 1.031 505 V CA -0.668 61.515 62.300 -0.195 0.000 0.871 505 V CB 1.055 32.738 31.823 -0.234 0.000 0.988 505 V HN 0.719 nan 8.190 nan 0.000 0.432 506 A N 4.682 127.429 122.820 -0.120 0.000 2.342 506 A HA 0.672 4.992 4.320 0.000 0.000 0.323 506 A C -0.593 176.968 177.584 -0.038 0.000 1.125 506 A CA -0.592 51.401 52.037 -0.073 0.000 0.785 506 A CB 0.878 19.839 19.000 -0.066 0.000 1.221 506 A HN 1.196 nan 8.150 nan 0.000 0.463 507 H N 4.224 123.213 119.070 -0.136 0.000 2.645 507 H HA 0.267 4.823 4.556 0.000 0.000 0.257 507 H C -2.190 173.092 175.328 -0.077 0.000 1.269 507 H CA -1.992 53.977 56.048 -0.132 0.000 1.409 507 H CB 1.327 31.013 29.762 -0.127 0.000 1.434 507 H HN 0.401 nan 8.280 nan 0.000 0.505 508 P HA -0.215 nan 4.420 nan 0.000 0.215 508 P C 1.508 178.640 177.300 -0.280 0.000 1.163 508 P CA 2.074 65.059 63.100 -0.192 0.000 0.894 508 P CB 0.180 31.794 31.700 -0.142 0.000 0.791 509 A N -0.203 122.339 122.820 -0.463 0.000 1.997 509 A HA -0.227 4.093 4.320 0.000 0.000 0.221 509 A C 2.094 179.516 177.584 -0.269 0.000 1.172 509 A CA 2.588 54.399 52.037 -0.377 0.000 0.645 509 A CB -1.452 17.303 19.000 -0.409 0.000 0.813 509 A HN 0.401 nan 8.150 nan 0.000 0.454 510 S N -2.436 113.071 115.700 -0.322 0.000 2.593 510 S HA 0.314 4.784 4.470 0.000 0.000 0.236 510 S C 0.513 175.095 174.600 -0.029 0.000 0.991 510 S CA 0.737 58.903 58.200 -0.057 0.000 0.963 510 S CB -0.252 63.033 63.200 0.143 0.000 0.865 510 S HN 0.972 nan 8.310 nan 0.000 0.488 511 S N 0.545 116.200 115.700 -0.075 0.000 3.581 511 S HA -0.148 4.322 4.470 0.000 0.000 0.354 511 S C 0.182 174.774 174.600 -0.012 0.000 1.059 511 S CA 1.052 59.227 58.200 -0.042 0.000 1.060 511 S CB -2.568 60.615 63.200 -0.028 0.000 0.908 511 S HN 0.729 nan 8.310 nan 0.000 0.475 512 T N 1.954 116.514 114.554 0.010 0.000 2.867 512 T HA 0.562 4.912 4.350 0.000 0.000 0.282 512 T C 0.041 174.741 174.700 -0.000 0.000 1.000 512 T CA -0.437 61.677 62.100 0.024 0.000 1.042 512 T CB 1.271 70.182 68.868 0.071 0.000 0.973 512 T HN 0.236 nan 8.240 nan 0.000 0.465 513 K N 1.939 122.327 120.400 -0.020 0.000 2.482 513 K HA 0.692 5.012 4.320 0.000 0.000 0.251 513 K C -1.574 174.997 176.600 -0.049 0.000 0.936 513 K CA -0.745 55.518 56.287 -0.040 0.000 0.791 513 K CB 2.361 34.838 32.500 -0.037 0.000 1.213 513 K HN 0.286 nan 8.250 nan 0.000 0.428 514 V N 2.304 122.175 119.914 -0.073 0.000 2.638 514 V HA 0.325 4.445 4.120 0.000 0.000 0.306 514 V C -1.162 174.877 176.094 -0.091 0.000 1.052 514 V CA -0.976 61.278 62.300 -0.078 0.000 0.885 514 V CB 2.121 33.885 31.823 -0.098 0.000 0.999 514 V HN 0.718 nan 8.190 nan 0.000 0.424 515 D N 4.010 124.369 120.400 -0.069 0.000 2.408 515 D HA 0.492 5.132 4.640 0.000 0.000 0.243 515 D C -0.609 175.660 176.300 -0.052 0.000 1.075 515 D CA -0.550 53.410 54.000 -0.068 0.000 0.832 515 D CB 2.212 42.987 40.800 -0.042 0.000 1.162 515 D HN 0.247 nan 8.370 nan 0.000 0.515 516 K N 1.843 122.204 120.400 -0.064 0.000 2.502 516 K HA 0.258 4.578 4.320 0.000 0.000 0.254 516 K C -0.190 176.415 176.600 0.008 0.000 0.947 516 K CA -0.629 55.643 56.287 -0.026 0.000 0.834 516 K CB 2.771 35.250 32.500 -0.034 0.000 1.112 516 K HN 0.275 nan 8.250 nan 0.000 0.427 517 K N 3.863 124.285 120.400 0.037 0.000 2.249 517 K HA 0.254 4.574 4.320 0.000 0.000 0.280 517 K C -0.100 176.555 176.600 0.091 0.000 1.033 517 K CA -0.583 55.744 56.287 0.067 0.000 0.946 517 K CB 0.608 33.139 32.500 0.052 0.000 1.005 517 K HN 0.370 nan 8.250 nan 0.000 0.469 518 I N 6.217 126.865 120.570 0.131 0.000 2.337 518 I HA 0.100 4.270 4.170 0.000 0.000 0.291 518 I C 0.323 176.494 176.117 0.090 0.000 1.046 518 I CA -0.455 60.925 61.300 0.133 0.000 1.324 518 I CB 0.263 38.373 38.000 0.184 0.000 1.409 518 I HN 0.384 nan 8.210 nan 0.000 0.494 519 V N 5.220 125.177 119.914 0.072 0.000 3.046 519 V HA 0.721 4.842 4.120 0.000 0.000 0.316 519 V C -2.596 173.525 176.094 0.046 0.000 1.104 519 V CA -2.417 59.914 62.300 0.053 0.000 1.006 519 V CB 1.389 33.239 31.823 0.044 0.000 1.058 519 V HN 0.482 nan 8.190 nan 0.000 0.440 520 P HA 0.252 nan 4.420 nan 0.000 0.266 520 P C -0.107 177.209 177.300 0.027 0.000 1.195 520 P CA -0.001 63.117 63.100 0.029 0.000 0.768 520 P CB 0.339 32.053 31.700 0.023 0.000 0.838 521 R N 0.000 120.515 120.500 0.024 0.000 2.786 521 R HA 0.000 4.340 4.340 0.000 0.000 0.208 521 R CA 0.000 56.112 56.100 0.020 0.000 0.921 521 R CB 0.000 30.310 30.300 0.017 0.000 0.687 521 R HN 0.000 nan 8.270 nan 0.000 0.535