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 1ysr_1_A DATA FIRST_RESID 299 DATA SEQUENCE DDHVPVDITD LLDRAAHDAA RIYPDLDVSL VPSPTCIIVG LPAGLRLAVD DATA SEQUENCE NAIANAVKHG GATLVQLSAV SSRAGVEIAI DDNGSGVPEG ERQVVFERFS DATA SEQUENCE XXXXXXXXXX XLGLALVAQQ AQLHGGTASL ENSPLGGARL VLRLPGPS 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 299 D HA 0.000 nan 4.640 nan 0.000 0.175 299 D C 0.000 176.310 176.300 0.017 0.000 2.045 299 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 299 D CB 0.000 40.643 40.800 -0.262 0.000 0.688 300 D N -0.482 119.968 120.400 0.083 0.000 2.325 300 D HA 0.043 4.686 4.640 0.005 0.000 0.234 300 D C -0.030 176.384 176.300 0.190 0.000 1.122 300 D CA 0.391 54.459 54.000 0.115 0.000 0.850 300 D CB 0.055 40.910 40.800 0.092 0.000 0.921 300 D HN 0.185 nan 8.370 nan 0.000 0.513 301 H N -0.498 118.568 119.070 -0.006 0.000 2.610 301 H HA 0.343 4.904 4.556 0.007 0.000 0.336 301 H C 0.180 175.520 175.328 0.020 0.000 1.087 301 H CA -0.656 55.396 56.048 0.007 0.000 1.405 301 H CB 1.327 31.085 29.762 -0.007 0.000 1.460 301 H HN -0.090 nan 8.280 nan 0.000 0.538 302 V N 0.807 120.784 119.914 0.106 0.000 3.160 302 V HA 0.457 4.580 4.120 0.005 0.000 0.310 302 V C -2.903 173.224 176.094 0.054 0.000 1.181 302 V CA -3.010 59.331 62.300 0.068 0.000 1.047 302 V CB 1.888 33.738 31.823 0.045 0.000 1.068 302 V HN 0.514 nan 8.190 nan 0.000 0.441 303 P HA 0.339 nan 4.420 nan 0.000 0.264 303 P C -0.936 176.378 177.300 0.024 0.000 1.193 303 P CA 0.227 63.347 63.100 0.034 0.000 0.763 303 P CB 0.718 32.434 31.700 0.027 0.000 0.810 304 V N 3.396 123.321 119.914 0.019 0.000 2.525 304 V HA 0.200 4.323 4.120 0.005 0.000 0.299 304 V C -0.161 175.935 176.094 0.004 0.000 1.034 304 V CA -0.587 61.717 62.300 0.007 0.000 0.863 304 V CB 1.914 33.735 31.823 -0.004 0.000 0.999 304 V HN 0.439 nan 8.190 nan 0.000 0.423 305 D N 4.728 125.131 120.400 0.004 0.000 2.402 305 D HA 0.167 4.810 4.640 0.005 0.000 0.235 305 D C 1.096 177.395 176.300 -0.001 0.000 1.226 305 D CA -0.267 53.736 54.000 0.004 0.000 0.918 305 D CB 0.918 41.723 40.800 0.008 0.000 1.043 305 D HN 0.290 nan 8.370 nan 0.000 0.506 306 I N 2.920 123.486 120.570 -0.008 0.000 2.286 306 I HA -0.225 3.948 4.170 0.005 0.000 0.248 306 I C 2.089 178.202 176.117 -0.007 0.000 1.115 306 I CA 0.959 62.249 61.300 -0.017 0.000 1.392 306 I CB -1.166 36.819 38.000 -0.025 0.000 1.065 306 I HN 0.374 nan 8.210 nan 0.000 0.418 307 T N 0.150 114.704 114.554 -0.001 0.000 2.708 307 T HA -0.210 4.144 4.350 0.005 0.000 0.266 307 T C 1.647 176.356 174.700 0.015 0.000 1.037 307 T CA 1.830 63.933 62.100 0.005 0.000 1.146 307 T CB -0.327 68.545 68.868 0.006 0.000 0.865 307 T HN 0.306 nan 8.240 nan 0.000 0.435 308 D N 0.737 121.147 120.400 0.017 0.000 2.144 308 D HA -0.037 4.606 4.640 0.005 0.000 0.200 308 D C 2.049 178.368 176.300 0.031 0.000 0.978 308 D CA 0.540 54.557 54.000 0.027 0.000 0.833 308 D CB -0.340 40.473 40.800 0.021 0.000 0.961 308 D HN 0.266 nan 8.370 nan 0.000 0.470 309 L N -0.046 121.188 121.223 0.018 0.000 2.013 309 L HA -0.192 4.151 4.340 0.005 0.000 0.212 309 L C 2.310 179.193 176.870 0.022 0.000 1.073 309 L CA 1.255 56.105 54.840 0.016 0.000 0.753 309 L CB -0.252 41.807 42.059 -0.001 0.000 0.890 309 L HN 0.176 nan 8.230 nan 0.000 0.432 310 L N -0.491 120.740 121.223 0.013 0.000 2.042 310 L HA -0.264 4.079 4.340 0.005 0.000 0.210 310 L C 2.350 179.231 176.870 0.018 0.000 1.076 310 L CA 1.574 56.419 54.840 0.009 0.000 0.749 310 L CB -0.826 41.232 42.059 -0.003 0.000 0.893 310 L HN 0.384 nan 8.230 nan 0.000 0.432 311 D N 0.270 120.694 120.400 0.041 0.000 2.104 311 D HA -0.175 4.468 4.640 0.005 0.000 0.194 311 D C 2.335 178.745 176.300 0.184 0.000 0.994 311 D CA 1.414 55.467 54.000 0.088 0.000 0.830 311 D CB 0.097 40.971 40.800 0.124 0.000 0.959 311 D HN 0.157 nan 8.370 nan 0.000 0.452 312 R N 0.132 120.720 120.500 0.146 0.000 2.075 312 R HA 0.036 4.379 4.340 0.005 0.000 0.232 312 R C 2.410 178.779 176.300 0.115 0.000 1.126 312 R CA 1.119 57.308 56.100 0.148 0.000 0.963 312 R CB -0.348 29.998 30.300 0.077 0.000 0.858 312 R HN 0.119 nan 8.270 nan 0.000 0.435 313 A N 1.559 124.419 122.820 0.067 0.000 1.908 313 A HA -0.147 4.176 4.320 0.005 0.000 0.218 313 A C 2.395 180.007 177.584 0.047 0.000 1.181 313 A CA 1.821 53.890 52.037 0.053 0.000 0.627 313 A CB -0.630 18.390 19.000 0.034 0.000 0.818 313 A HN 0.403 nan 8.150 nan 0.000 0.445 314 A N -1.446 121.375 122.820 0.002 0.000 1.897 314 A HA -0.132 4.192 4.320 0.005 0.000 0.215 314 A C 2.060 179.603 177.584 -0.068 0.000 1.181 314 A CA 1.428 53.427 52.037 -0.063 0.000 0.620 314 A CB -0.853 18.055 19.000 -0.153 0.000 0.821 314 A HN 0.651 nan 8.150 nan 0.000 0.443 315 H N 0.256 119.342 119.070 0.027 0.000 2.321 315 H HA -0.112 4.448 4.556 0.006 0.000 0.300 315 H C 1.539 176.883 175.328 0.026 0.000 1.087 315 H CA 1.811 57.873 56.048 0.023 0.000 1.319 315 H CB -0.213 29.558 29.762 0.015 0.000 1.379 315 H HN 0.448 nan 8.280 nan 0.000 0.501 316 D N 0.517 121.005 120.400 0.146 0.000 2.117 316 D HA -0.069 4.574 4.640 0.005 0.000 0.198 316 D C 2.299 178.642 176.300 0.072 0.000 0.982 316 D CA 1.093 55.144 54.000 0.085 0.000 0.828 316 D CB -0.389 40.449 40.800 0.063 0.000 0.967 316 D HN 0.305 nan 8.370 nan 0.000 0.464 317 A N 1.172 124.057 122.820 0.108 0.000 1.902 317 A HA -0.080 4.243 4.320 0.005 0.000 0.217 317 A C 2.312 180.026 177.584 0.217 0.000 1.181 317 A CA 2.208 54.371 52.037 0.209 0.000 0.623 317 A CB -0.790 18.358 19.000 0.247 0.000 0.818 317 A HN 0.231 nan 8.150 nan 0.000 0.443 318 A N -0.269 122.626 122.820 0.126 0.000 2.076 318 A HA -0.177 4.147 4.320 0.005 0.000 0.220 318 A C 2.193 179.821 177.584 0.073 0.000 1.160 318 A CA 1.499 53.595 52.037 0.097 0.000 0.653 318 A CB -0.431 18.602 19.000 0.054 0.000 0.801 318 A HN 0.600 nan 8.150 nan 0.000 0.455 319 R N -0.921 119.606 120.500 0.046 0.000 2.161 319 R HA 0.199 4.543 4.340 0.005 0.000 0.213 319 R C 1.642 177.906 176.300 -0.060 0.000 1.055 319 R CA 1.058 57.160 56.100 0.003 0.000 0.996 319 R CB -0.226 30.076 30.300 0.004 0.000 0.901 319 R HN 0.547 nan 8.270 nan 0.000 0.456 320 I N -0.467 120.017 120.570 -0.142 0.000 2.584 320 I HA -0.108 4.065 4.170 0.005 0.000 0.255 320 I C 0.053 175.908 176.117 -0.437 0.000 1.145 320 I CA 0.694 61.771 61.300 -0.372 0.000 1.462 320 I CB 0.280 37.886 38.000 -0.658 0.000 1.102 320 I HN -0.004 nan 8.210 nan 0.000 0.433 321 Y N 2.639 122.934 120.300 -0.008 0.000 2.575 321 Y HA 0.351 4.904 4.550 0.005 0.000 0.326 321 Y C -2.236 173.657 175.900 -0.012 0.000 0.979 321 Y CA -3.538 54.554 58.100 -0.014 0.000 1.286 321 Y CB -0.082 38.367 38.460 -0.019 0.000 1.093 321 Y HN -0.072 nan 8.280 nan 0.000 0.501 322 P HA -0.016 nan 4.420 nan 0.000 0.268 322 P C 0.079 177.415 177.300 0.060 0.000 1.205 322 P CA 0.452 63.586 63.100 0.057 0.000 0.771 322 P CB 1.140 32.858 31.700 0.030 0.000 0.858 323 D N -1.996 118.429 120.400 0.042 0.000 2.554 323 D HA -0.189 4.454 4.640 0.005 0.000 0.178 323 D C 0.512 176.828 176.300 0.026 0.000 1.054 323 D CA 0.837 54.854 54.000 0.029 0.000 1.052 323 D CB -1.141 39.673 40.800 0.023 0.000 1.112 323 D HN 0.319 nan 8.370 nan 0.000 0.448 324 L N 2.384 123.634 121.223 0.045 0.000 2.455 324 L HA 0.240 4.583 4.340 0.005 0.000 0.272 324 L C 0.074 176.949 176.870 0.008 0.000 1.174 324 L CA 0.321 55.171 54.840 0.017 0.000 0.869 324 L CB 0.730 42.802 42.059 0.022 0.000 1.130 324 L HN -0.109 nan 8.230 nan 0.000 0.474 325 D N 4.806 125.198 120.400 -0.013 0.000 2.428 325 D HA 0.277 4.920 4.640 0.005 0.000 0.221 325 D C -1.189 175.092 176.300 -0.033 0.000 1.123 325 D CA 0.010 54.000 54.000 -0.018 0.000 0.869 325 D CB 0.976 41.765 40.800 -0.019 0.000 1.032 325 D HN 0.396 nan 8.370 nan 0.000 0.506 326 V N 3.289 123.181 119.914 -0.036 0.000 2.638 326 V HA 0.793 4.916 4.120 0.005 0.000 0.306 326 V C -1.115 174.929 176.094 -0.084 0.000 1.052 326 V CA -0.157 62.111 62.300 -0.052 0.000 0.885 326 V CB 1.744 33.543 31.823 -0.039 0.000 0.999 326 V HN 0.704 nan 8.190 nan 0.000 0.424 327 S N 5.932 121.580 115.700 -0.087 0.000 2.565 327 S HA 0.629 5.102 4.470 0.005 0.000 0.269 327 S C -1.450 173.099 174.600 -0.087 0.000 1.153 327 S CA -0.773 57.357 58.200 -0.117 0.000 0.835 327 S CB 1.537 64.684 63.200 -0.089 0.000 1.122 327 S HN 1.401 nan 8.310 nan 0.000 0.462 328 L N 2.664 123.832 121.223 -0.092 0.000 2.281 328 L HA 0.611 4.954 4.340 0.005 0.000 0.285 328 L C -0.341 176.508 176.870 -0.034 0.000 1.074 328 L CA -0.293 54.517 54.840 -0.050 0.000 0.817 328 L CB 0.866 42.904 42.059 -0.034 0.000 1.168 328 L HN 0.687 nan 8.230 nan 0.000 0.434 329 V N 8.029 127.928 119.914 -0.025 0.000 2.763 329 V HA 0.131 4.254 4.120 0.005 0.000 0.306 329 V C -1.710 174.378 176.094 -0.009 0.000 1.059 329 V CA -0.986 61.304 62.300 -0.016 0.000 1.138 329 V CB 0.440 32.254 31.823 -0.015 0.000 0.940 329 V HN 0.796 nan 8.190 nan 0.000 0.489 330 P HA 0.042 nan 4.420 nan 0.000 0.258 330 P C -0.774 176.525 177.300 -0.000 0.000 1.172 330 P CA 0.795 63.895 63.100 0.000 0.000 0.762 330 P CB 0.243 31.943 31.700 0.001 0.000 0.764 331 S N 3.855 119.556 115.700 0.002 0.000 2.546 331 S HA 0.584 5.057 4.470 0.005 0.000 0.274 331 S C -2.542 172.060 174.600 0.003 0.000 1.121 331 S CA -1.096 57.105 58.200 0.001 0.000 0.887 331 S CB 1.422 64.622 63.200 -0.001 0.000 1.094 331 S HN 0.344 nan 8.310 nan 0.000 0.474 332 P HA 0.221 nan 4.420 nan 0.000 0.274 332 P C -0.680 176.622 177.300 0.004 0.000 1.237 332 P CA -0.273 62.829 63.100 0.004 0.000 0.793 332 P CB 0.088 31.789 31.700 0.003 0.000 0.977 333 T N 1.522 116.079 114.554 0.005 0.000 2.817 333 T HA 0.145 4.499 4.350 0.005 0.000 0.295 333 T C 0.116 174.819 174.700 0.005 0.000 0.958 333 T CA 0.196 62.299 62.100 0.006 0.000 1.157 333 T CB -0.481 68.391 68.868 0.007 0.000 0.898 333 T HN 0.484 nan 8.240 nan 0.000 0.536 334 C N 7.447 126.749 119.300 0.003 0.000 2.319 334 C HA 0.644 5.107 4.460 0.005 0.000 0.323 334 C C -0.583 174.409 174.990 0.003 0.000 1.277 334 C CA -1.076 57.944 59.018 0.002 0.000 1.517 334 C CB -0.972 26.768 27.740 -0.001 0.000 2.206 334 C HN 0.711 nan 8.230 nan 0.000 0.486 335 I N 7.857 128.431 120.570 0.007 0.000 2.359 335 I HA 0.507 4.680 4.170 0.005 0.000 0.294 335 I C 0.367 176.493 176.117 0.014 0.000 0.987 335 I CA -0.250 61.056 61.300 0.010 0.000 1.225 335 I CB 1.035 39.042 38.000 0.013 0.000 1.366 335 I HN 0.760 nan 8.210 nan 0.000 0.466 336 I N 3.494 124.074 120.570 0.016 0.000 3.206 336 I HA 0.739 4.912 4.170 0.005 0.000 0.313 336 I C -0.989 175.158 176.117 0.050 0.000 1.103 336 I CA -1.007 60.312 61.300 0.032 0.000 0.985 336 I CB 2.329 40.345 38.000 0.027 0.000 1.240 336 I HN 0.100 nan 8.210 nan 0.000 0.464 337 V N 1.962 121.926 119.914 0.084 0.000 2.398 337 V HA 0.900 5.024 4.120 0.005 0.000 0.286 337 V C 0.469 176.662 176.094 0.166 0.000 1.026 337 V CA 0.392 62.758 62.300 0.111 0.000 0.868 337 V CB 0.510 32.404 31.823 0.119 0.000 0.982 337 V HN 1.130 nan 8.190 nan 0.000 0.443 338 G N 3.808 112.657 108.800 0.082 0.000 2.490 338 G HA2 0.522 4.485 3.960 0.005 0.000 0.308 338 G HA3 0.522 4.485 3.960 0.005 0.000 0.308 338 G C -1.942 172.840 174.900 -0.196 0.000 1.286 338 G CA -0.846 44.241 45.100 -0.021 0.000 0.825 338 G HN 0.533 nan 8.290 nan 0.000 0.479 339 L N 1.964 123.162 121.223 -0.041 0.000 2.301 339 L HA 0.369 4.713 4.340 0.005 0.000 0.278 339 L C -1.379 175.501 176.870 0.017 0.000 1.022 339 L CA -1.818 52.966 54.840 -0.093 0.000 0.854 339 L CB 2.358 44.339 42.059 -0.130 0.000 1.226 339 L HN 0.368 nan 8.230 nan 0.000 0.429 340 P HA -0.171 nan 4.420 nan 0.000 0.218 340 P C 1.297 178.604 177.300 0.012 0.000 1.149 340 P CA 1.121 64.223 63.100 0.003 0.000 0.817 340 P CB 0.449 32.151 31.700 0.005 0.000 0.785 341 A N 0.398 123.230 122.820 0.019 0.000 1.898 341 A HA 0.003 4.327 4.320 0.005 0.000 0.216 341 A C 2.588 180.194 177.584 0.038 0.000 1.181 341 A CA 1.909 53.961 52.037 0.026 0.000 0.620 341 A CB -1.820 17.197 19.000 0.027 0.000 0.819 341 A HN 0.294 nan 8.150 nan 0.000 0.442 342 G N -0.271 108.561 108.800 0.053 0.000 2.394 342 G HA2 -0.081 3.882 3.960 0.005 0.000 0.215 342 G HA3 -0.081 3.882 3.960 0.005 0.000 0.215 342 G C 1.555 176.491 174.900 0.060 0.000 1.165 342 G CA 0.915 46.065 45.100 0.082 0.000 0.784 342 G HN 0.409 nan 8.290 nan 0.000 0.535 343 L N -0.113 121.119 121.223 0.016 0.000 2.046 343 L HA -0.026 4.317 4.340 0.005 0.000 0.208 343 L C 2.895 179.752 176.870 -0.021 0.000 1.077 343 L CA 1.235 56.037 54.840 -0.064 0.000 0.747 343 L CB -0.297 41.675 42.059 -0.145 0.000 0.896 343 L HN 0.142 nan 8.230 nan 0.000 0.432 344 R N 0.685 121.185 120.500 -0.000 0.000 2.081 344 R HA -0.193 4.150 4.340 0.005 0.000 0.235 344 R C 2.111 178.429 176.300 0.030 0.000 1.131 344 R CA 1.596 57.705 56.100 0.014 0.000 0.960 344 R CB -0.850 29.462 30.300 0.019 0.000 0.856 344 R HN 0.209 nan 8.270 nan 0.000 0.436 345 L N 0.294 121.540 121.223 0.039 0.000 2.042 345 L HA -0.002 4.341 4.340 0.005 0.000 0.210 345 L C 2.115 179.021 176.870 0.060 0.000 1.076 345 L CA 2.233 57.106 54.840 0.054 0.000 0.749 345 L CB -1.007 41.090 42.059 0.064 0.000 0.893 345 L HN 0.276 nan 8.230 nan 0.000 0.432 346 A N -1.067 121.784 122.820 0.052 0.000 1.883 346 A HA -0.178 4.146 4.320 0.005 0.000 0.217 346 A C 2.265 179.874 177.584 0.042 0.000 1.186 346 A CA 2.236 54.304 52.037 0.052 0.000 0.624 346 A CB -1.192 17.829 19.000 0.035 0.000 0.822 346 A HN 0.312 nan 8.150 nan 0.000 0.444 347 V N 0.639 120.569 119.914 0.027 0.000 2.295 347 V HA -0.253 3.871 4.120 0.005 0.000 0.246 347 V C 2.223 178.339 176.094 0.036 0.000 1.049 347 V CA 2.310 64.623 62.300 0.023 0.000 1.024 347 V CB -0.917 30.913 31.823 0.012 0.000 0.648 347 V HN 0.502 nan 8.190 nan 0.000 0.447 348 D N 0.001 120.432 120.400 0.051 0.000 2.116 348 D HA -0.204 4.439 4.640 0.005 0.000 0.193 348 D C 2.100 178.447 176.300 0.079 0.000 0.998 348 D CA 1.583 55.627 54.000 0.075 0.000 0.836 348 D CB -0.545 40.301 40.800 0.077 0.000 0.951 348 D HN 0.504 nan 8.370 nan 0.000 0.449 349 N N 0.259 119.002 118.700 0.072 0.000 2.120 349 N HA -0.147 4.596 4.740 0.005 0.000 0.188 349 N C 1.743 177.282 175.510 0.048 0.000 1.024 349 N CA 1.199 54.294 53.050 0.075 0.000 0.852 349 N CB 0.104 38.641 38.487 0.083 0.000 1.003 349 N HN 0.071 nan 8.380 nan 0.000 0.424 350 A N 1.534 124.372 122.820 0.031 0.000 1.877 350 A HA -0.091 4.233 4.320 0.005 0.000 0.216 350 A C 2.217 179.787 177.584 -0.024 0.000 1.186 350 A CA 0.955 52.994 52.037 0.004 0.000 0.620 350 A CB -0.652 18.354 19.000 0.010 0.000 0.822 350 A HN 0.338 nan 8.150 nan 0.000 0.443 351 I N -0.183 120.371 120.570 -0.025 0.000 2.226 351 I HA -0.292 3.881 4.170 0.005 0.000 0.245 351 I C 2.936 178.951 176.117 -0.170 0.000 1.100 351 I CA 1.113 62.357 61.300 -0.095 0.000 1.374 351 I CB -0.356 37.610 38.000 -0.057 0.000 1.057 351 I HN 0.358 nan 8.210 nan 0.000 0.413 352 A N 0.721 123.513 122.820 -0.047 0.000 1.930 352 A HA -0.186 4.137 4.320 0.005 0.000 0.217 352 A C 2.124 179.677 177.584 -0.053 0.000 1.175 352 A CA 1.624 53.648 52.037 -0.021 0.000 0.627 352 A CB -0.630 18.451 19.000 0.134 0.000 0.815 352 A HN 0.425 nan 8.150 nan 0.000 0.443 353 N N 0.265 118.971 118.700 0.010 0.000 2.188 353 N HA -0.098 4.645 4.740 0.005 0.000 0.184 353 N C 1.974 177.479 175.510 -0.009 0.000 1.018 353 N CA 1.318 54.415 53.050 0.078 0.000 0.858 353 N CB -0.328 38.199 38.487 0.067 0.000 0.989 353 N HN 0.464 nan 8.380 nan 0.000 0.426 354 A N 0.789 123.564 122.820 -0.075 0.000 1.902 354 A HA -0.076 4.247 4.320 0.005 0.000 0.217 354 A C 2.505 180.007 177.584 -0.137 0.000 1.181 354 A CA 1.298 53.277 52.037 -0.097 0.000 0.623 354 A CB -0.570 18.363 19.000 -0.112 0.000 0.818 354 A HN 0.105 nan 8.150 nan 0.000 0.443 355 V N -0.398 119.380 119.914 -0.227 0.000 2.331 355 V HA -0.158 3.965 4.120 0.005 0.000 0.242 355 V C 2.389 178.360 176.094 -0.204 0.000 1.034 355 V CA 2.209 64.348 62.300 -0.269 0.000 1.027 355 V CB -0.609 30.890 31.823 -0.541 0.000 0.667 355 V HN 0.509 nan 8.190 nan 0.000 0.457 356 K N -0.744 119.503 120.400 -0.254 0.000 2.103 356 K HA -0.060 4.263 4.320 0.005 0.000 0.204 356 K C 2.043 178.360 176.600 -0.472 0.000 1.052 356 K CA 1.320 57.380 56.287 -0.378 0.000 0.945 356 K CB -0.120 32.093 32.500 -0.480 0.000 0.722 356 K HN 0.553 nan 8.250 nan 0.000 0.443 357 H N -2.087 116.962 119.070 -0.035 0.000 2.681 357 H HA 0.188 4.747 4.556 0.005 0.000 0.268 357 H C 1.894 177.196 175.328 -0.044 0.000 0.967 357 H CA 0.934 56.961 56.048 -0.034 0.000 1.233 357 H CB 0.528 30.268 29.762 -0.036 0.000 1.445 357 H HN 0.278 nan 8.280 nan 0.000 0.494 358 G N -0.102 108.709 108.800 0.020 0.000 2.838 358 G HA2 0.195 4.158 3.960 0.005 0.000 0.210 358 G HA3 0.195 4.158 3.960 0.005 0.000 0.210 358 G C 1.265 176.147 174.900 -0.030 0.000 1.153 358 G CA 0.389 45.483 45.100 -0.009 0.000 0.778 358 G HN 0.532 nan 8.290 nan 0.000 0.539 359 G N -0.350 108.421 108.800 -0.049 0.000 2.179 359 G HA2 0.076 4.040 3.960 0.005 0.000 0.257 359 G HA3 0.076 4.040 3.960 0.005 0.000 0.257 359 G C 0.597 175.462 174.900 -0.058 0.000 1.010 359 G CA 0.367 45.436 45.100 -0.050 0.000 0.736 359 G HN 1.399 nan 8.290 nan 0.000 0.513 360 A N -0.134 122.640 122.820 -0.077 0.000 2.540 360 A HA 0.572 4.896 4.320 0.005 0.000 0.239 360 A C 1.561 179.096 177.584 -0.081 0.000 1.061 360 A CA 1.672 53.661 52.037 -0.079 0.000 0.758 360 A CB 0.235 19.175 19.000 -0.100 0.000 0.991 360 A HN 1.630 nan 8.150 nan 0.000 0.502 361 T N -0.311 114.208 114.554 -0.059 0.000 3.010 361 T HA 0.404 4.757 4.350 0.005 0.000 0.257 361 T C 0.012 174.685 174.700 -0.045 0.000 1.020 361 T CA 0.251 62.323 62.100 -0.047 0.000 0.938 361 T CB -0.198 68.653 68.868 -0.029 0.000 1.049 361 T HN 0.700 nan 8.240 nan 0.000 0.522 362 L N 1.626 122.819 121.223 -0.051 0.000 2.438 362 L HA 0.801 5.144 4.340 0.005 0.000 0.270 362 L C -1.727 175.109 176.870 -0.056 0.000 0.972 362 L CA -0.875 53.938 54.840 -0.046 0.000 0.831 362 L CB 2.318 44.357 42.059 -0.033 0.000 1.273 362 L HN -0.006 nan 8.230 nan 0.000 0.405 363 V N 4.489 124.368 119.914 -0.059 0.000 2.709 363 V HA 0.575 4.699 4.120 0.005 0.000 0.308 363 V C -0.818 175.246 176.094 -0.050 0.000 1.062 363 V CA -0.521 61.743 62.300 -0.061 0.000 0.901 363 V CB 2.029 33.803 31.823 -0.082 0.000 1.003 363 V HN 0.792 nan 8.190 nan 0.000 0.425 364 Q N 3.970 123.745 119.800 -0.042 0.000 2.321 364 Q HA 0.674 5.017 4.340 0.005 0.000 0.270 364 Q C -1.443 174.538 176.000 -0.032 0.000 1.032 364 Q CA -0.580 55.201 55.803 -0.037 0.000 0.784 364 Q CB 2.911 31.631 28.738 -0.029 0.000 1.264 364 Q HN 0.598 nan 8.270 nan 0.000 0.448 365 L N 1.617 122.821 121.223 -0.033 0.000 2.343 365 L HA 0.683 5.027 4.340 0.005 0.000 0.275 365 L C 0.013 176.870 176.870 -0.020 0.000 1.056 365 L CA -0.493 54.332 54.840 -0.025 0.000 0.804 365 L CB 1.436 43.479 42.059 -0.026 0.000 1.203 365 L HN 0.703 nan 8.230 nan 0.000 0.440 366 S N 0.979 116.670 115.700 -0.015 0.000 2.607 366 S HA 0.911 5.385 4.470 0.005 0.000 0.273 366 S C -1.070 173.524 174.600 -0.010 0.000 1.148 366 S CA -0.789 57.404 58.200 -0.012 0.000 0.833 366 S CB 2.254 65.448 63.200 -0.010 0.000 1.130 366 S HN 0.802 nan 8.310 nan 0.000 0.470 367 A N 0.957 123.772 122.820 -0.008 0.000 2.427 367 A HA 0.767 5.090 4.320 0.005 0.000 0.298 367 A C -1.307 176.273 177.584 -0.006 0.000 1.036 367 A CA -0.740 51.292 52.037 -0.008 0.000 0.701 367 A CB 1.587 20.582 19.000 -0.009 0.000 1.250 367 A HN 1.081 nan 8.150 nan 0.000 0.412 368 V N 2.290 122.201 119.914 -0.005 0.000 2.444 368 V HA 0.503 4.626 4.120 0.005 0.000 0.294 368 V C 0.116 176.208 176.094 -0.003 0.000 1.022 368 V CA -0.414 61.884 62.300 -0.003 0.000 0.850 368 V CB 1.814 33.635 31.823 -0.003 0.000 0.992 368 V HN 0.924 nan 8.190 nan 0.000 0.426 369 S N 3.419 119.118 115.700 -0.001 0.000 2.578 369 S HA 0.831 5.304 4.470 0.005 0.000 0.283 369 S C 0.052 174.652 174.600 0.001 0.000 1.195 369 S CA -0.580 57.620 58.200 -0.000 0.000 1.050 369 S CB 1.662 64.862 63.200 0.001 0.000 1.012 369 S HN 1.004 nan 8.310 nan 0.000 0.511 370 S N 1.780 117.481 115.700 0.002 0.000 2.705 370 S HA 0.498 4.972 4.470 0.005 0.000 0.280 370 S C 0.348 174.950 174.600 0.004 0.000 1.174 370 S CA -1.168 57.034 58.200 0.002 0.000 0.823 370 S CB 1.072 64.273 63.200 0.001 0.000 1.162 370 S HN 0.542 nan 8.310 nan 0.000 0.487 371 R N 0.174 120.676 120.500 0.004 0.000 2.120 371 R HA 0.026 4.369 4.340 0.005 0.000 0.234 371 R C 2.248 178.551 176.300 0.006 0.000 1.123 371 R CA 1.470 57.573 56.100 0.005 0.000 0.975 371 R CB -0.763 29.539 30.300 0.004 0.000 0.866 371 R HN 0.749 nan 8.270 nan 0.000 0.446 372 A N 0.078 122.901 122.820 0.005 0.000 2.066 372 A HA 0.233 4.557 4.320 0.005 0.000 0.218 372 A C 1.187 178.777 177.584 0.009 0.000 1.157 372 A CA 1.330 53.371 52.037 0.006 0.000 0.670 372 A CB 0.001 19.003 19.000 0.003 0.000 0.804 372 A HN 0.486 nan 8.150 nan 0.000 0.453 373 G N -2.416 106.388 108.800 0.007 0.000 2.249 373 G HA2 0.281 4.245 3.960 0.005 0.000 0.089 373 G HA3 0.281 4.245 3.960 0.005 0.000 0.089 373 G C -0.681 174.221 174.900 0.003 0.000 1.206 373 G CA 0.124 45.229 45.100 0.009 0.000 1.190 373 G HN 1.180 nan 8.290 nan 0.000 0.454 374 V N 0.856 120.770 119.914 -0.001 0.000 2.876 374 V HA 0.794 4.917 4.120 0.005 0.000 0.312 374 V C -1.114 174.974 176.094 -0.010 0.000 1.085 374 V CA -0.029 62.267 62.300 -0.007 0.000 0.945 374 V CB 1.815 33.631 31.823 -0.011 0.000 1.017 374 V HN 1.026 nan 8.190 nan 0.000 0.428 375 E N 5.495 125.689 120.200 -0.010 0.000 2.145 375 E HA 0.508 4.861 4.350 0.005 0.000 0.262 375 E C -1.340 175.253 176.600 -0.011 0.000 0.883 375 E CA -0.577 55.817 56.400 -0.010 0.000 0.748 375 E CB 1.367 31.063 29.700 -0.006 0.000 1.140 375 E HN 0.693 nan 8.360 nan 0.000 0.417 376 I N 3.444 124.006 120.570 -0.015 0.000 2.385 376 I HA 0.510 4.684 4.170 0.005 0.000 0.294 376 I C -0.126 175.988 176.117 -0.006 0.000 0.988 376 I CA -0.528 60.764 61.300 -0.015 0.000 1.265 376 I CB 1.692 39.678 38.000 -0.025 0.000 1.388 376 I HN 0.574 nan 8.210 nan 0.000 0.480 377 A N 7.073 129.890 122.820 -0.005 0.000 2.393 377 A HA 0.840 5.164 4.320 0.005 0.000 0.306 377 A C -0.952 176.629 177.584 -0.004 0.000 1.050 377 A CA -0.439 51.598 52.037 0.000 0.000 0.724 377 A CB 1.055 20.055 19.000 -0.001 0.000 1.248 377 A HN 0.593 nan 8.150 nan 0.000 0.424 378 I N 2.476 123.045 120.570 -0.002 0.000 2.405 378 I HA 0.250 4.423 4.170 0.005 0.000 0.280 378 I C -0.716 175.391 176.117 -0.016 0.000 1.027 378 I CA 0.050 61.343 61.300 -0.012 0.000 1.161 378 I CB 1.509 39.502 38.000 -0.011 0.000 1.300 378 I HN 0.514 nan 8.210 nan 0.000 0.463 379 D N 5.727 126.114 120.400 -0.021 0.000 2.177 379 D HA 0.365 5.009 4.640 0.005 0.000 0.247 379 D C -0.800 175.480 176.300 -0.033 0.000 1.063 379 D CA -0.114 53.873 54.000 -0.023 0.000 0.867 379 D CB 2.088 42.876 40.800 -0.019 0.000 1.168 379 D HN 0.588 nan 8.370 nan 0.000 0.445 380 D N -0.724 119.655 120.400 -0.035 0.000 2.559 380 D HA 0.155 4.798 4.640 0.005 0.000 0.250 380 D C 0.137 176.414 176.300 -0.037 0.000 1.135 380 D CA -0.767 53.206 54.000 -0.045 0.000 0.955 380 D CB 0.698 41.463 40.800 -0.059 0.000 1.442 380 D HN 0.142 nan 8.370 nan 0.000 0.471 381 N N -0.234 118.442 118.700 -0.040 0.000 2.273 381 N HA 0.202 4.945 4.740 0.005 0.000 0.231 381 N C 0.467 175.958 175.510 -0.033 0.000 1.134 381 N CA -0.450 52.581 53.050 -0.032 0.000 0.856 381 N CB 0.393 38.862 38.487 -0.029 0.000 1.068 381 N HN 0.498 nan 8.380 nan 0.000 0.510 382 G N 0.169 108.947 108.800 -0.038 0.000 2.489 382 G HA2 0.167 4.131 3.960 0.005 0.000 0.271 382 G HA3 0.167 4.131 3.960 0.005 0.000 0.271 382 G C 0.629 175.513 174.900 -0.027 0.000 1.427 382 G CA -0.273 44.806 45.100 -0.035 0.000 1.057 382 G HN 0.175 nan 8.290 nan 0.000 0.532 383 S N -0.477 115.209 115.700 -0.023 0.000 2.419 383 S HA 0.178 4.652 4.470 0.005 0.000 0.235 383 S C 1.416 176.004 174.600 -0.021 0.000 1.019 383 S CA 1.330 59.519 58.200 -0.018 0.000 0.982 383 S CB -0.815 62.377 63.200 -0.013 0.000 0.789 383 S HN 1.890 nan 8.310 nan 0.000 0.490 384 G N -0.005 108.779 108.800 -0.027 0.000 2.796 384 G HA2 -0.137 3.826 3.960 0.005 0.000 0.571 384 G HA3 -0.137 3.826 3.960 0.005 0.000 0.571 384 G C -0.876 174.002 174.900 -0.037 0.000 1.370 384 G CA -0.586 44.496 45.100 -0.030 0.000 0.856 384 G HN 0.528 nan 8.290 nan 0.000 0.538 385 V N 2.161 122.050 119.914 -0.041 0.000 2.443 385 V HA 0.526 4.649 4.120 0.005 0.000 0.293 385 V C -1.786 174.288 176.094 -0.034 0.000 1.021 385 V CA -1.080 61.190 62.300 -0.051 0.000 0.848 385 V CB 1.836 33.610 31.823 -0.082 0.000 0.998 385 V HN 0.761 nan 8.190 nan 0.000 0.424 386 P HA 0.073 nan 4.420 nan 0.000 0.266 386 P C 0.996 178.288 177.300 -0.013 0.000 1.195 386 P CA 0.112 63.201 63.100 -0.018 0.000 0.768 386 P CB 0.786 32.476 31.700 -0.017 0.000 0.838 387 E N 2.143 122.340 120.200 -0.005 0.000 2.169 387 E HA -0.227 4.127 4.350 0.005 0.000 0.202 387 E C 1.836 178.439 176.600 0.005 0.000 1.016 387 E CA 1.729 58.130 56.400 0.003 0.000 0.817 387 E CB -0.595 29.107 29.700 0.004 0.000 0.736 387 E HN 0.714 nan 8.360 nan 0.000 0.462 388 G N -0.386 108.414 108.800 0.000 0.000 2.848 388 G HA2 -0.158 3.805 3.960 0.005 0.000 0.208 388 G HA3 -0.158 3.805 3.960 0.005 0.000 0.208 388 G C 0.878 175.777 174.900 -0.001 0.000 1.152 388 G CA 0.181 45.282 45.100 0.001 0.000 0.789 388 G HN 0.286 nan 8.290 nan 0.000 0.531 389 E N -0.609 119.586 120.200 -0.008 0.000 2.526 389 E HA 0.136 4.489 4.350 0.005 0.000 0.208 389 E C 2.192 178.775 176.600 -0.028 0.000 0.997 389 E CA -0.431 55.956 56.400 -0.021 0.000 0.961 389 E CB 0.399 30.078 29.700 -0.035 0.000 1.030 389 E HN 0.270 nan 8.360 nan 0.000 0.483 390 R N 1.029 121.528 120.500 -0.002 0.000 2.073 390 R HA -0.162 4.181 4.340 0.005 0.000 0.234 390 R C 2.366 178.721 176.300 0.092 0.000 1.134 390 R CA 1.536 57.646 56.100 0.017 0.000 0.952 390 R CB -0.135 30.219 30.300 0.091 0.000 0.850 390 R HN 0.131 nan 8.270 nan 0.000 0.433 391 Q N 0.754 120.623 119.800 0.115 0.000 2.061 391 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 391 Q C 2.034 178.083 176.000 0.082 0.000 0.984 391 Q CA 1.721 57.607 55.803 0.138 0.000 0.846 391 Q CB 0.068 28.852 28.738 0.076 0.000 0.902 391 Q HN 0.189 nan 8.270 nan 0.000 0.421 392 V N 0.163 120.089 119.914 0.021 0.000 2.407 392 V HA -0.234 3.889 4.120 0.005 0.000 0.248 392 V C 2.293 178.357 176.094 -0.051 0.000 1.055 392 V CA 1.390 63.684 62.300 -0.010 0.000 1.049 392 V CB -0.278 31.533 31.823 -0.020 0.000 0.662 392 V HN 0.274 nan 8.190 nan 0.000 0.455 393 V N -0.959 118.893 119.914 -0.104 0.000 2.358 393 V HA -0.208 3.915 4.120 0.005 0.000 0.246 393 V C 2.146 178.086 176.094 -0.258 0.000 1.047 393 V CA 1.981 64.151 62.300 -0.217 0.000 1.035 393 V CB -0.674 30.965 31.823 -0.307 0.000 0.658 393 V HN 0.468 nan 8.190 nan 0.000 0.452 394 F N 0.547 120.442 119.950 -0.091 0.000 2.365 394 F HA -0.073 4.457 4.527 0.004 0.000 0.300 394 F C 2.274 177.975 175.800 -0.165 0.000 1.090 394 F CA 1.157 59.086 58.000 -0.119 0.000 1.408 394 F CB -0.354 38.594 39.000 -0.086 0.000 1.060 394 F HN 0.255 nan 8.300 nan 0.000 0.534 395 E N -0.644 119.576 120.200 0.032 0.000 2.502 395 E HA 0.025 4.379 4.350 0.005 0.000 0.194 395 E C 0.514 177.054 176.600 -0.100 0.000 1.062 395 E CA 0.123 56.506 56.400 -0.029 0.000 0.867 395 E CB 0.236 29.940 29.700 0.008 0.000 0.888 395 E HN 0.213 nan 8.360 nan 0.000 0.510 396 R N 0.289 120.701 120.500 -0.147 0.000 2.589 396 R HA 0.354 4.698 4.340 0.005 0.000 0.293 396 R C -0.797 175.356 176.300 -0.246 0.000 0.963 396 R CA -0.665 55.361 56.100 -0.123 0.000 0.905 396 R CB 1.172 31.424 30.300 -0.078 0.000 1.144 396 R HN -0.081 nan 8.270 nan 0.000 0.459 397 F N 0.759 120.710 119.950 0.001 0.000 2.384 397 F HA 0.138 4.667 4.527 0.004 0.000 0.338 397 F C 1.400 177.192 175.800 -0.014 0.000 1.103 397 F CA -0.073 57.930 58.000 0.006 0.000 1.157 397 F CB 1.139 40.150 39.000 0.018 0.000 1.167 397 F HN 0.503 nan 8.300 nan 0.000 0.529 411 G N 4.325 113.009 108.800 -0.192 0.000 2.739 411 G HA2 0.573 4.536 3.960 0.005 0.000 0.292 411 G HA3 0.573 4.536 3.960 0.005 0.000 0.292 411 G C -0.763 174.050 174.900 -0.146 0.000 1.444 411 G CA -0.430 44.573 45.100 -0.161 0.000 1.144 411 G HN 0.608 nan 8.290 nan 0.000 0.550 412 L N 2.332 123.422 121.223 -0.221 0.000 3.168 412 L HA 0.235 4.579 4.340 0.005 0.000 0.277 412 L C 2.201 179.029 176.870 -0.069 0.000 1.245 412 L CA -0.068 54.673 54.840 -0.165 0.000 1.035 412 L CB 0.932 42.775 42.059 -0.361 0.000 1.399 412 L HN 0.657 nan 8.230 nan 0.000 0.580 413 A N 0.349 122.994 122.820 -0.291 0.000 1.972 413 A HA -0.137 4.186 4.320 0.005 0.000 0.219 413 A C 2.139 179.527 177.584 -0.326 0.000 1.169 413 A CA 1.338 53.074 52.037 -0.502 0.000 0.635 413 A CB -0.244 17.913 19.000 -1.406 0.000 0.810 413 A HN 0.431 nan 8.150 nan 0.000 0.446 414 L N -0.636 120.506 121.223 -0.134 0.000 2.046 414 L HA -0.174 4.170 4.340 0.005 0.000 0.208 414 L C 2.557 179.488 176.870 0.101 0.000 1.077 414 L CA 1.207 56.127 54.840 0.134 0.000 0.747 414 L CB -0.519 41.665 42.059 0.207 0.000 0.896 414 L HN 0.280 nan 8.230 nan 0.000 0.432 415 V N 0.060 120.028 119.914 0.091 0.000 2.255 415 V HA -0.323 3.801 4.120 0.005 0.000 0.247 415 V C 2.759 178.911 176.094 0.097 0.000 1.051 415 V CA 1.911 64.279 62.300 0.114 0.000 1.018 415 V CB -1.026 30.897 31.823 0.167 0.000 0.641 415 V HN 0.503 nan 8.190 nan 0.000 0.445 416 A N -0.943 121.939 122.820 0.103 0.000 1.908 416 A HA -0.329 3.995 4.320 0.005 0.000 0.218 416 A C 2.277 179.863 177.584 0.003 0.000 1.181 416 A CA 2.262 54.286 52.037 -0.020 0.000 0.627 416 A CB -0.614 18.348 19.000 -0.063 0.000 0.818 416 A HN 0.614 nan 8.150 nan 0.000 0.445 417 Q N -1.106 118.719 119.800 0.041 0.000 2.061 417 Q HA -0.250 4.093 4.340 0.005 0.000 0.204 417 Q C 2.226 178.286 176.000 0.100 0.000 0.984 417 Q CA 1.761 57.611 55.803 0.079 0.000 0.846 417 Q CB -0.180 28.642 28.738 0.140 0.000 0.902 417 Q HN 0.656 nan 8.270 nan 0.000 0.421 418 Q N -0.266 119.605 119.800 0.119 0.000 2.084 418 Q HA -0.135 4.209 4.340 0.005 0.000 0.202 418 Q C 1.992 178.130 176.000 0.230 0.000 0.978 418 Q CA 1.412 57.321 55.803 0.177 0.000 0.844 418 Q CB -0.466 28.356 28.738 0.140 0.000 0.898 418 Q HN 0.468 nan 8.270 nan 0.000 0.426 419 A N 0.811 123.696 122.820 0.108 0.000 1.908 419 A HA -0.259 4.064 4.320 0.005 0.000 0.218 419 A C 2.140 179.783 177.584 0.098 0.000 1.181 419 A CA 1.807 53.888 52.037 0.074 0.000 0.627 419 A CB -0.493 18.500 19.000 -0.012 0.000 0.818 419 A HN 0.298 nan 8.150 nan 0.000 0.445 420 Q N -0.388 119.448 119.800 0.061 0.000 2.079 420 Q HA 0.018 4.361 4.340 0.005 0.000 0.200 420 Q C 1.979 178.014 176.000 0.060 0.000 0.974 420 Q CA 1.223 57.051 55.803 0.041 0.000 0.840 420 Q CB -0.375 28.373 28.738 0.016 0.000 0.898 420 Q HN 0.686 nan 8.270 nan 0.000 0.430 421 L N -0.488 120.781 121.223 0.077 0.000 2.187 421 L HA -0.204 4.139 4.340 0.005 0.000 0.213 421 L C 1.126 177.968 176.870 -0.047 0.000 1.100 421 L CA 1.088 55.938 54.840 0.017 0.000 0.765 421 L CB -0.195 41.865 42.059 0.002 0.000 0.904 421 L HN 0.368 nan 8.230 nan 0.000 0.437 422 H N -0.883 118.243 119.070 0.094 0.000 2.529 422 H HA 0.220 4.777 4.556 0.002 0.000 0.277 422 H C 1.435 176.803 175.328 0.067 0.000 1.004 422 H CA 0.404 56.518 56.048 0.110 0.000 1.167 422 H CB 0.237 30.030 29.762 0.051 0.000 1.445 422 H HN 0.269 nan 8.280 nan 0.000 0.554 423 G N 0.234 109.098 108.800 0.108 0.000 2.198 423 G HA2 -0.222 3.741 3.960 0.005 0.000 0.260 423 G HA3 -0.222 3.741 3.960 0.005 0.000 0.260 423 G C 0.590 175.521 174.900 0.052 0.000 1.025 423 G CA 0.343 45.480 45.100 0.060 0.000 0.769 423 G HN 0.773 nan 8.290 nan 0.000 0.507 424 G N -1.620 107.215 108.800 0.058 0.000 3.251 424 G HA2 0.984 4.947 3.960 0.005 0.000 0.248 424 G HA3 0.984 4.947 3.960 0.005 0.000 0.248 424 G C -0.147 174.745 174.900 -0.013 0.000 1.320 424 G CA 0.614 45.728 45.100 0.023 0.000 0.982 424 G HN 1.399 nan 8.290 nan 0.000 0.575 425 T N -3.187 111.343 114.554 -0.041 0.000 2.906 425 T HA 0.754 5.107 4.350 0.005 0.000 0.295 425 T C -0.598 174.029 174.700 -0.123 0.000 1.061 425 T CA -0.287 61.756 62.100 -0.095 0.000 1.000 425 T CB 1.869 70.679 68.868 -0.096 0.000 1.103 425 T HN 1.449 nan 8.240 nan 0.000 0.486 426 A N 1.633 124.308 122.820 -0.242 0.000 2.342 426 A HA 0.919 5.243 4.320 0.005 0.000 0.323 426 A C 0.077 177.384 177.584 -0.461 0.000 1.125 426 A CA -0.642 51.236 52.037 -0.266 0.000 0.785 426 A CB 1.083 19.931 19.000 -0.253 0.000 1.221 426 A HN 1.682 nan 8.150 nan 0.000 0.463 427 S N 1.162 116.806 115.700 -0.094 0.000 2.638 427 S HA 0.807 5.280 4.470 0.005 0.000 0.274 427 S C -1.129 173.659 174.600 0.313 0.000 1.157 427 S CA -0.723 57.513 58.200 0.061 0.000 0.826 427 S CB 0.901 64.095 63.200 -0.009 0.000 1.139 427 S HN 0.642 nan 8.310 nan 0.000 0.474 428 L N 0.924 122.348 121.223 0.334 0.000 2.334 428 L HA 0.703 5.046 4.340 0.005 0.000 0.276 428 L C -0.049 176.874 176.870 0.088 0.000 1.014 428 L CA -0.343 54.600 54.840 0.171 0.000 0.815 428 L CB 1.847 43.964 42.059 0.096 0.000 1.268 428 L HN 0.828 nan 8.230 nan 0.000 0.428 429 E N 1.033 121.263 120.200 0.050 0.000 2.450 429 E HA 0.383 4.736 4.350 0.005 0.000 0.272 429 E C -1.352 175.255 176.600 0.012 0.000 0.967 429 E CA -1.129 55.287 56.400 0.028 0.000 0.818 429 E CB 1.689 31.403 29.700 0.023 0.000 1.401 429 E HN 0.393 nan 8.360 nan 0.000 0.450 430 N N 0.328 119.032 118.700 0.006 0.000 2.479 430 N HA 0.204 4.947 4.740 0.005 0.000 0.285 430 N C -1.028 174.481 175.510 -0.003 0.000 1.075 430 N CA -0.106 52.943 53.050 -0.002 0.000 0.967 430 N CB 1.636 40.122 38.487 -0.002 0.000 1.137 430 N HN 0.221 nan 8.380 nan 0.000 0.472 431 S N 1.810 117.505 115.700 -0.008 0.000 2.586 431 S HA 0.374 4.848 4.470 0.005 0.000 0.274 431 S C -1.536 173.059 174.600 -0.009 0.000 1.281 431 S CA -1.530 56.664 58.200 -0.009 0.000 1.035 431 S CB 0.705 63.897 63.200 -0.014 0.000 0.962 431 S HN 0.331 nan 8.310 nan 0.000 0.512 432 P HA -0.006 nan 4.420 nan 0.000 0.221 432 P C 0.852 178.145 177.300 -0.011 0.000 1.145 432 P CA 0.940 64.034 63.100 -0.009 0.000 0.795 432 P CB 0.037 31.733 31.700 -0.008 0.000 0.775 433 L N -2.990 118.225 121.223 -0.014 0.000 2.478 433 L HA 0.153 4.496 4.340 0.005 0.000 0.223 433 L C 1.849 178.708 176.870 -0.017 0.000 1.140 433 L CA 1.025 55.855 54.840 -0.017 0.000 0.842 433 L CB -0.730 41.316 42.059 -0.021 0.000 0.953 433 L HN 0.159 nan 8.230 nan 0.000 0.452 434 G N -1.048 107.743 108.800 -0.016 0.000 2.352 434 G HA2 -0.184 3.779 3.960 0.005 0.000 0.204 434 G HA3 -0.184 3.779 3.960 0.005 0.000 0.204 434 G C 0.546 175.435 174.900 -0.018 0.000 1.004 434 G CA -0.238 44.852 45.100 -0.016 0.000 0.648 434 G HN 0.452 nan 8.290 nan 0.000 0.491 435 G N 0.447 109.234 108.800 -0.022 0.000 3.271 435 G HA2 0.783 4.747 3.960 0.005 0.000 0.174 435 G HA3 0.783 4.747 3.960 0.005 0.000 0.174 435 G C 0.448 175.334 174.900 -0.025 0.000 1.385 435 G CA 0.615 45.699 45.100 -0.025 0.000 0.979 435 G HN 1.490 nan 8.290 nan 0.000 0.610 436 A N -0.705 122.096 122.820 -0.031 0.000 2.293 436 A HA 0.723 5.046 4.320 0.005 0.000 0.302 436 A C 0.112 177.683 177.584 -0.021 0.000 1.119 436 A CA -0.468 51.551 52.037 -0.030 0.000 0.823 436 A CB 0.743 19.715 19.000 -0.047 0.000 1.097 436 A HN 0.582 nan 8.150 nan 0.000 0.491 437 R N 1.866 122.361 120.500 -0.008 0.000 2.388 437 R HA 0.501 4.845 4.340 0.005 0.000 0.314 437 R C -1.753 174.561 176.300 0.022 0.000 0.959 437 R CA -0.575 55.526 56.100 0.001 0.000 0.851 437 R CB 0.847 31.149 30.300 0.004 0.000 1.168 437 R HN 0.612 nan 8.270 nan 0.000 0.472 438 L N 5.668 126.907 121.223 0.026 0.000 2.275 438 L HA 0.463 4.806 4.340 0.005 0.000 0.288 438 L C -1.371 175.537 176.870 0.064 0.000 1.046 438 L CA -0.348 54.535 54.840 0.071 0.000 0.805 438 L CB 1.789 43.885 42.059 0.063 0.000 1.193 438 L HN 0.405 nan 8.230 nan 0.000 0.426 439 V N 6.575 126.537 119.914 0.080 0.000 2.448 439 V HA 0.457 4.580 4.120 0.005 0.000 0.295 439 V C -0.163 175.948 176.094 0.028 0.000 1.025 439 V CA -0.654 61.670 62.300 0.040 0.000 0.859 439 V CB 1.606 33.444 31.823 0.025 0.000 0.988 439 V HN 0.574 nan 8.190 nan 0.000 0.431 440 L N 5.543 126.771 121.223 0.008 0.000 2.305 440 L HA 0.618 4.961 4.340 0.005 0.000 0.284 440 L C -0.025 176.832 176.870 -0.021 0.000 1.013 440 L CA -0.534 54.299 54.840 -0.013 0.000 0.819 440 L CB 1.805 43.852 42.059 -0.021 0.000 1.227 440 L HN 0.575 nan 8.230 nan 0.000 0.417 441 R N 4.870 125.355 120.500 -0.025 0.000 2.288 441 R HA 0.663 5.006 4.340 0.005 0.000 0.326 441 R C -1.124 175.169 176.300 -0.012 0.000 0.959 441 R CA -0.521 55.568 56.100 -0.018 0.000 0.834 441 R CB 1.581 31.870 30.300 -0.018 0.000 1.157 441 R HN 0.507 nan 8.270 nan 0.000 0.470 442 L N 4.852 126.070 121.223 -0.008 0.000 2.362 442 L HA 0.545 4.888 4.340 0.005 0.000 0.275 442 L C -2.167 174.715 176.870 0.020 0.000 0.998 442 L CA -2.464 52.381 54.840 0.008 0.000 0.820 442 L CB 2.308 44.356 42.059 -0.019 0.000 1.270 442 L HN 0.338 nan 8.230 nan 0.000 0.415 443 P HA 0.115 nan 4.420 nan 0.000 0.275 443 P C -0.065 177.260 177.300 0.042 0.000 1.227 443 P CA -0.074 63.048 63.100 0.036 0.000 0.781 443 P CB 1.137 32.862 31.700 0.041 0.000 0.906 444 G N 3.010 111.828 108.800 0.030 0.000 2.616 444 G HA2 0.327 4.291 3.960 0.005 0.000 0.268 444 G HA3 0.327 4.291 3.960 0.005 0.000 0.268 444 G C -1.366 173.555 174.900 0.036 0.000 1.213 444 G CA -0.947 44.171 45.100 0.030 0.000 0.926 444 G HN 0.390 nan 8.290 nan 0.000 0.523 445 P HA 0.161 nan 4.420 nan 0.000 0.257 445 P C 0.447 177.762 177.300 0.025 0.000 1.241 445 P CA 0.116 63.238 63.100 0.036 0.000 0.816 445 P CB 0.722 32.446 31.700 0.040 0.000 1.150 446 S N 0.000 115.712 115.700 0.020 0.000 2.498 446 S HA 0.000 4.473 4.470 0.005 0.000 0.327 446 S CA 0.000 58.209 58.200 0.015 0.000 1.107 446 S CB 0.000 63.208 63.200 0.013 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517