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 2pe8_1_A DATA FIRST_RESID 298 DATA SEQUENCE AMGKCPTKVV LLRNMVGAGE VXXXLEVETK EECEKYGKVG KCVIFEIPGA DATA SEQUENCE PDDEAVRIFL EFERVESAIK AVVDLNGRYF GGRVVKACFY NLDKFRVLDL DATA SEQUENCE AEQV 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 298 A HA 0.000 nan 4.320 nan 0.000 0.244 298 A C 0.000 177.593 177.584 0.016 0.000 1.274 298 A CA 0.000 52.046 52.037 0.015 0.000 0.836 298 A CB 0.000 19.015 19.000 0.025 0.000 0.831 299 M N 2.278 121.877 119.600 -0.001 0.000 2.144 299 M HA -0.096 4.388 4.480 0.006 0.000 0.260 299 M C 1.623 177.949 176.300 0.044 0.000 1.067 299 M CA 3.137 58.426 55.300 -0.018 0.000 1.095 299 M CB -0.269 32.272 32.600 -0.098 0.000 1.365 299 M HN 1.069 nan 8.290 nan 0.000 0.406 300 G N 0.844 109.688 108.800 0.072 0.000 2.479 300 G HA2 -0.189 3.775 3.960 0.006 0.000 0.220 300 G HA3 -0.189 3.775 3.960 0.006 0.000 0.220 300 G C 1.404 176.423 174.900 0.199 0.000 1.115 300 G CA 0.743 45.919 45.100 0.127 0.000 0.757 300 G HN 0.429 nan 8.290 nan 0.000 0.560 301 K N -0.226 120.268 120.400 0.157 0.000 2.361 301 K HA 0.100 4.423 4.320 0.006 0.000 0.196 301 K C 0.628 177.340 176.600 0.185 0.000 1.039 301 K CA -0.103 56.295 56.287 0.186 0.000 1.001 301 K CB -0.392 32.162 32.500 0.089 0.000 0.795 301 K HN 0.245 nan 8.250 nan 0.000 0.495 302 C N 4.272 123.624 119.300 0.088 0.000 2.464 302 C HA 0.261 4.724 4.460 0.006 0.000 0.370 302 C C -2.240 172.514 174.990 -0.393 0.000 1.267 302 C CA -1.550 57.413 59.018 -0.093 0.000 1.781 302 C CB -0.003 27.696 27.740 -0.068 0.000 2.431 302 C HN 0.169 nan 8.230 nan 0.000 0.556 303 P HA 0.210 nan 4.420 nan 0.000 0.267 303 P C 0.162 177.008 177.300 -0.756 0.000 1.209 303 P CA 0.745 62.946 63.100 -1.498 0.000 0.763 303 P CB 0.519 31.699 31.700 -0.866 0.000 0.816 304 T N -0.686 113.492 114.554 -0.627 0.000 2.812 304 T HA 0.394 4.748 4.350 0.006 0.000 0.294 304 T C 0.728 175.446 174.700 0.030 0.000 1.159 304 T CA -0.899 61.111 62.100 -0.149 0.000 1.008 304 T CB 1.371 70.236 68.868 -0.005 0.000 1.289 304 T HN 0.040 nan 8.240 nan 0.000 0.514 305 K N -0.122 120.319 120.400 0.069 0.000 2.442 305 K HA 0.217 4.541 4.320 0.006 0.000 0.198 305 K C 0.167 176.886 176.600 0.199 0.000 1.042 305 K CA 0.417 56.789 56.287 0.141 0.000 0.958 305 K CB -0.068 32.499 32.500 0.111 0.000 0.766 305 K HN 0.373 nan 8.250 nan 0.000 0.474 306 V N 1.842 121.846 119.914 0.150 0.000 2.370 306 V HA 0.195 4.319 4.120 0.006 0.000 0.283 306 V C -0.238 175.970 176.094 0.190 0.000 1.023 306 V CA -0.900 61.426 62.300 0.044 0.000 0.857 306 V CB 1.625 33.354 31.823 -0.157 0.000 0.985 306 V HN -0.210 nan 8.190 nan 0.000 0.443 307 V N 6.065 126.061 119.914 0.136 0.000 2.483 307 V HA 0.466 4.590 4.120 0.006 0.000 0.295 307 V C -0.307 175.754 176.094 -0.054 0.000 1.035 307 V CA -0.621 61.711 62.300 0.053 0.000 0.896 307 V CB 1.743 33.616 31.823 0.084 0.000 0.986 307 V HN 0.680 nan 8.190 nan 0.000 0.447 308 L N 6.607 127.752 121.223 -0.130 0.000 2.296 308 L HA 0.601 4.945 4.340 0.006 0.000 0.286 308 L C -0.769 175.929 176.870 -0.287 0.000 1.023 308 L CA 0.100 54.727 54.840 -0.354 0.000 0.812 308 L CB 1.105 42.962 42.059 -0.336 0.000 1.223 308 L HN 0.529 nan 8.230 nan 0.000 0.421 309 L N 6.152 127.181 121.223 -0.322 0.000 2.287 309 L HA 0.596 4.939 4.340 0.006 0.000 0.287 309 L C 0.046 176.779 176.870 -0.229 0.000 1.022 309 L CA -0.547 54.150 54.840 -0.238 0.000 0.814 309 L CB 1.290 43.221 42.059 -0.213 0.000 1.217 309 L HN 0.651 nan 8.230 nan 0.000 0.420 310 R N 1.865 122.265 120.500 -0.167 0.000 2.787 310 R HA 0.305 4.649 4.340 0.006 0.000 0.271 310 R C 0.454 176.701 176.300 -0.088 0.000 0.993 310 R CA -0.769 55.259 56.100 -0.119 0.000 0.993 310 R CB 1.288 31.537 30.300 -0.085 0.000 1.155 310 R HN 0.706 nan 8.270 nan 0.000 0.486 311 N N 0.972 119.636 118.700 -0.059 0.000 2.725 311 N HA -0.227 4.516 4.740 0.006 0.000 0.249 311 N C 0.333 175.832 175.510 -0.019 0.000 1.103 311 N CA 0.384 53.415 53.050 -0.032 0.000 0.707 311 N CB -0.113 38.360 38.487 -0.023 0.000 1.043 311 N HN 0.621 nan 8.380 nan 0.000 0.553 312 M N 0.119 119.690 119.600 -0.048 0.000 2.394 312 M HA 0.138 4.622 4.480 0.006 0.000 0.266 312 M C 0.796 177.169 176.300 0.121 0.000 1.098 312 M CA 1.606 56.876 55.300 -0.051 0.000 1.149 312 M CB 0.450 32.897 32.600 -0.255 0.000 1.369 312 M HN 0.227 nan 8.290 nan 0.000 0.450 313 V N -1.001 118.947 119.914 0.056 0.000 3.147 313 V HA 0.729 4.853 4.120 0.006 0.000 0.306 313 V C -0.055 176.051 176.094 0.019 0.000 1.209 313 V CA -0.829 61.514 62.300 0.071 0.000 1.023 313 V CB 1.355 33.226 31.823 0.081 0.000 1.059 313 V HN 0.185 nan 8.190 nan 0.000 0.435 314 G N 0.355 109.162 108.800 0.011 0.000 2.532 314 G HA2 0.745 4.709 3.960 0.006 0.000 0.291 314 G HA3 0.745 4.709 3.960 0.006 0.000 0.291 314 G C 0.233 175.126 174.900 -0.012 0.000 1.349 314 G CA 0.046 45.142 45.100 -0.005 0.000 1.038 314 G HN 2.173 nan 8.290 nan 0.000 0.518 315 A N -0.140 122.668 122.820 -0.020 0.000 2.527 315 A HA 0.659 4.982 4.320 0.006 0.000 0.313 315 A C 0.790 178.362 177.584 -0.020 0.000 1.410 315 A CA 0.285 52.306 52.037 -0.027 0.000 1.060 315 A CB -0.311 18.667 19.000 -0.037 0.000 1.137 315 A HN 1.102 nan 8.150 nan 0.000 0.542 316 G N 0.809 109.601 108.800 -0.015 0.000 3.039 316 G HA2 0.703 4.666 3.960 0.006 0.000 0.159 316 G HA3 0.703 4.666 3.960 0.006 0.000 0.159 316 G C 0.088 174.989 174.900 0.001 0.000 1.284 316 G CA 0.490 45.583 45.100 -0.011 0.000 0.996 316 G HN 0.944 nan 8.290 nan 0.000 0.592 317 E N -2.329 117.877 120.200 0.009 0.000 2.672 317 E HA 0.829 5.182 4.350 0.006 0.000 0.235 317 E C 0.180 176.785 176.600 0.008 0.000 0.906 317 E CA -0.234 56.169 56.400 0.006 0.000 0.973 317 E CB 0.085 29.790 29.700 0.009 0.000 1.478 317 E HN 1.589 nan 8.360 nan 0.000 0.430 323 E N 0.691 120.904 120.200 0.021 0.000 2.077 323 E HA -0.201 4.153 4.350 0.006 0.000 0.193 323 E C 1.845 178.452 176.600 0.011 0.000 0.989 323 E CA 2.043 58.456 56.400 0.021 0.000 0.800 323 E CB 0.185 29.903 29.700 0.029 0.000 0.746 323 E HN 0.543 nan 8.360 nan 0.000 0.452 324 V N 0.532 120.453 119.914 0.012 0.000 2.548 324 V HA -0.224 3.899 4.120 0.006 0.000 0.249 324 V C 1.836 177.935 176.094 0.008 0.000 1.055 324 V CA 2.268 64.573 62.300 0.008 0.000 1.065 324 V CB -0.432 31.396 31.823 0.009 0.000 0.681 324 V HN 0.104 nan 8.190 nan 0.000 0.462 325 E N 0.082 120.291 120.200 0.015 0.000 2.076 325 E HA -0.107 4.247 4.350 0.006 0.000 0.190 325 E C 2.281 178.892 176.600 0.019 0.000 0.979 325 E CA 1.566 57.980 56.400 0.023 0.000 0.807 325 E CB -0.200 29.523 29.700 0.037 0.000 0.761 325 E HN 0.677 nan 8.360 nan 0.000 0.454 326 T N 1.166 115.724 114.554 0.007 0.000 2.777 326 T HA -0.157 4.196 4.350 0.006 0.000 0.266 326 T C 1.795 176.487 174.700 -0.013 0.000 1.040 326 T CA 1.259 63.352 62.100 -0.013 0.000 1.141 326 T CB -0.114 68.731 68.868 -0.039 0.000 0.868 326 T HN 0.071 nan 8.240 nan 0.000 0.444 327 K N 1.224 121.612 120.400 -0.020 0.000 2.044 327 K HA -0.189 4.135 4.320 0.006 0.000 0.210 327 K C 2.657 179.245 176.600 -0.021 0.000 1.049 327 K CA 1.912 58.176 56.287 -0.039 0.000 0.927 327 K CB -0.211 32.266 32.500 -0.038 0.000 0.713 327 K HN 0.451 nan 8.250 nan 0.000 0.443 328 E N 0.228 120.423 120.200 -0.008 0.000 2.110 328 E HA -0.199 4.155 4.350 0.006 0.000 0.193 328 E C 1.948 178.545 176.600 -0.005 0.000 0.988 328 E CA 1.847 58.245 56.400 -0.004 0.000 0.804 328 E CB -1.185 28.516 29.700 0.002 0.000 0.745 328 E HN 0.740 nan 8.360 nan 0.000 0.458 329 E N -0.634 119.568 120.200 0.003 0.000 2.106 329 E HA -0.068 4.285 4.350 0.006 0.000 0.192 329 E C 2.015 178.603 176.600 -0.021 0.000 0.984 329 E CA 1.148 57.547 56.400 -0.002 0.000 0.806 329 E CB -1.132 28.582 29.700 0.024 0.000 0.750 329 E HN 0.679 nan 8.360 nan 0.000 0.458 330 C N 1.299 120.627 119.300 0.046 0.000 2.613 330 C HA 0.154 4.617 4.460 0.006 0.000 0.273 330 C C 1.985 177.080 174.990 0.174 0.000 1.304 330 C CA 0.008 59.140 59.018 0.189 0.000 1.702 330 C CB -0.683 27.233 27.740 0.292 0.000 1.792 330 C HN 0.529 nan 8.230 nan 0.000 0.588 331 E N 1.939 122.161 120.200 0.036 0.000 2.274 331 E HA -0.162 4.192 4.350 0.006 0.000 0.194 331 E C 2.059 178.651 176.600 -0.013 0.000 0.996 331 E CA 0.739 57.166 56.400 0.044 0.000 0.840 331 E CB -0.220 29.485 29.700 0.009 0.000 0.772 331 E HN 0.807 nan 8.360 nan 0.000 0.491 332 K N -0.017 120.274 120.400 -0.182 0.000 2.280 332 K HA -0.147 4.176 4.320 0.006 0.000 0.202 332 K C 1.375 177.814 176.600 -0.269 0.000 1.047 332 K CA 1.265 57.380 56.287 -0.287 0.000 0.942 332 K CB -0.353 31.880 32.500 -0.445 0.000 0.739 332 K HN 0.099 nan 8.250 nan 0.000 0.457 333 Y N 0.863 121.219 120.300 0.093 0.000 2.490 333 Y HA 0.287 4.841 4.550 0.006 0.000 0.285 333 Y C 1.281 177.199 175.900 0.030 0.000 1.117 333 Y CA 0.231 58.341 58.100 0.017 0.000 1.262 333 Y CB 0.574 38.986 38.460 -0.081 0.000 1.043 333 Y HN 0.349 nan 8.280 nan 0.000 0.553 334 G N -1.031 107.928 108.800 0.264 0.000 2.368 334 G HA2 0.330 4.293 3.960 0.006 0.000 0.302 334 G HA3 0.330 4.293 3.960 0.006 0.000 0.302 334 G C -1.088 173.997 174.900 0.308 0.000 1.329 334 G CA -0.744 44.493 45.100 0.229 0.000 0.935 334 G HN 0.100 nan 8.290 nan 0.000 0.590 335 K N -0.623 119.906 120.400 0.215 0.000 2.472 335 K HA 0.558 4.881 4.320 0.006 0.000 0.280 335 K C 0.342 177.035 176.600 0.155 0.000 1.028 335 K CA 0.424 56.802 56.287 0.151 0.000 1.045 335 K CB 0.710 33.270 32.500 0.100 0.000 0.902 335 K HN 1.642 nan 8.250 nan 0.000 0.478 336 V N 3.901 123.809 119.914 -0.009 0.000 2.333 336 V HA 0.333 4.456 4.120 0.006 0.000 0.274 336 V C 1.863 177.890 176.094 -0.112 0.000 1.028 336 V CA -0.006 62.156 62.300 -0.231 0.000 0.851 336 V CB 0.828 32.446 31.823 -0.341 0.000 1.000 336 V HN 1.066 nan 8.190 nan 0.000 0.456 337 G N 5.273 114.025 108.800 -0.079 0.000 2.459 337 G HA2 -0.108 3.855 3.960 0.006 0.000 0.217 337 G HA3 -0.108 3.855 3.960 0.006 0.000 0.217 337 G C 0.516 175.409 174.900 -0.012 0.000 1.183 337 G CA 1.096 46.188 45.100 -0.013 0.000 0.776 337 G HN 0.708 nan 8.290 nan 0.000 0.552 338 K N -2.621 117.765 120.400 -0.024 0.000 2.578 338 K HA 0.538 4.862 4.320 0.006 0.000 0.287 338 K C -2.076 174.529 176.600 0.008 0.000 1.010 338 K CA -1.069 55.229 56.287 0.018 0.000 0.889 338 K CB 1.360 33.915 32.500 0.092 0.000 1.514 338 K HN 0.074 nan 8.250 nan 0.000 0.424 339 C N 1.433 120.760 119.300 0.045 0.000 2.535 339 C HA 0.716 5.179 4.460 0.006 0.000 0.319 339 C C -1.305 173.763 174.990 0.131 0.000 1.171 339 C CA -0.197 58.859 59.018 0.064 0.000 1.394 339 C CB 0.907 28.649 27.740 0.003 0.000 1.990 339 C HN 0.538 nan 8.230 nan 0.000 0.466 340 V N 7.098 127.150 119.914 0.229 0.000 2.531 340 V HA 0.517 4.640 4.120 0.006 0.000 0.301 340 V C -0.551 175.724 176.094 0.302 0.000 1.034 340 V CA -0.376 62.067 62.300 0.238 0.000 0.865 340 V CB 1.491 33.449 31.823 0.224 0.000 0.995 340 V HN 0.718 nan 8.190 nan 0.000 0.424 341 I N 5.520 126.217 120.570 0.212 0.000 2.321 341 I HA 0.446 4.620 4.170 0.006 0.000 0.291 341 I C -0.606 175.673 176.117 0.270 0.000 0.998 341 I CA -0.189 61.229 61.300 0.197 0.000 1.227 341 I CB 1.028 39.084 38.000 0.093 0.000 1.368 341 I HN 0.538 nan 8.210 nan 0.000 0.466 342 F N 6.485 126.526 119.950 0.153 0.000 2.477 342 F HA 0.495 5.027 4.527 0.007 0.000 0.335 342 F C -0.092 175.759 175.800 0.085 0.000 1.130 342 F CA -0.609 57.472 58.000 0.134 0.000 0.948 342 F CB 1.206 40.346 39.000 0.234 0.000 1.154 342 F HN 0.493 nan 8.300 nan 0.000 0.439 343 E N 6.805 126.610 120.200 -0.659 0.000 2.133 343 E HA 0.404 4.758 4.350 0.006 0.000 0.274 343 E C -0.944 175.215 176.600 -0.735 0.000 0.930 343 E CA -0.624 55.475 56.400 -0.502 0.000 0.770 343 E CB 1.004 30.545 29.700 -0.265 0.000 1.104 343 E HN 0.655 nan 8.360 nan 0.000 0.403 344 I N 7.184 127.503 120.570 -0.417 0.000 2.308 344 I HA 0.151 4.324 4.170 0.006 0.000 0.293 344 I C -1.682 174.354 176.117 -0.135 0.000 1.078 344 I CA -1.904 59.256 61.300 -0.232 0.000 1.292 344 I CB 0.984 38.967 38.000 -0.029 0.000 1.423 344 I HN 0.452 nan 8.210 nan 0.000 0.493 345 P HA -0.008 nan 4.420 nan 0.000 0.242 345 P C 1.419 178.698 177.300 -0.035 0.000 1.197 345 P CA 0.231 63.288 63.100 -0.072 0.000 0.765 345 P CB 0.215 31.879 31.700 -0.060 0.000 0.936 346 G N 1.060 109.848 108.800 -0.020 0.000 2.996 346 G HA2 0.075 4.038 3.960 0.006 0.000 0.201 346 G HA3 0.075 4.038 3.960 0.006 0.000 0.201 346 G C 0.229 175.124 174.900 -0.008 0.000 1.415 346 G CA 0.970 46.068 45.100 -0.004 0.000 0.789 346 G HN 0.584 nan 8.290 nan 0.000 0.722 347 A N -2.035 120.780 122.820 -0.007 0.000 2.594 347 A HA 0.571 4.895 4.320 0.006 0.000 0.301 347 A C -3.032 174.550 177.584 -0.003 0.000 1.022 347 A CA -0.797 51.239 52.037 -0.003 0.000 0.738 347 A CB 0.158 19.151 19.000 -0.011 0.000 1.263 347 A HN 0.354 nan 8.150 nan 0.000 0.409 348 P HA 0.220 nan 4.420 nan 0.000 0.266 348 P C 0.325 177.623 177.300 -0.004 0.000 1.195 348 P CA 0.281 63.383 63.100 0.002 0.000 0.768 348 P CB 0.612 32.316 31.700 0.007 0.000 0.838 349 D N 1.153 121.549 120.400 -0.005 0.000 2.218 349 D HA -0.178 4.466 4.640 0.006 0.000 0.204 349 D C 0.930 177.224 176.300 -0.009 0.000 0.976 349 D CA 1.163 55.158 54.000 -0.009 0.000 0.853 349 D CB 0.013 40.808 40.800 -0.008 0.000 0.939 349 D HN 0.428 nan 8.370 nan 0.000 0.481 350 D N -0.699 119.698 120.400 -0.006 0.000 2.328 350 D HA -0.017 4.627 4.640 0.006 0.000 0.221 350 D C 0.801 177.095 176.300 -0.010 0.000 1.072 350 D CA 0.289 54.284 54.000 -0.008 0.000 0.850 350 D CB -0.033 40.764 40.800 -0.005 0.000 0.922 350 D HN 0.329 nan 8.370 nan 0.000 0.516 351 E N -0.693 119.503 120.200 -0.006 0.000 2.639 351 E HA 0.302 4.656 4.350 0.006 0.000 0.225 351 E C 1.655 178.253 176.600 -0.003 0.000 0.921 351 E CA 0.168 56.568 56.400 -0.000 0.000 1.184 351 E CB 0.811 30.520 29.700 0.015 0.000 1.160 351 E HN 0.199 nan 8.360 nan 0.000 0.547 352 A N 0.882 123.692 122.820 -0.016 0.000 1.883 352 A HA -0.076 4.248 4.320 0.006 0.000 0.217 352 A C 1.220 178.772 177.584 -0.054 0.000 1.186 352 A CA 0.954 52.970 52.037 -0.036 0.000 0.624 352 A CB -0.048 18.929 19.000 -0.038 0.000 0.822 352 A HN 0.062 nan 8.150 nan 0.000 0.444 353 V N 1.074 120.962 119.914 -0.043 0.000 2.347 353 V HA 0.329 4.453 4.120 0.006 0.000 0.280 353 V C -0.054 176.012 176.094 -0.046 0.000 1.021 353 V CA -0.508 61.765 62.300 -0.044 0.000 0.847 353 V CB 1.012 32.813 31.823 -0.037 0.000 0.990 353 V HN 0.413 nan 8.190 nan 0.000 0.444 354 R N 5.097 125.588 120.500 -0.014 0.000 2.294 354 R HA 0.664 5.007 4.340 0.006 0.000 0.319 354 R C -0.952 175.264 176.300 -0.140 0.000 0.984 354 R CA -0.479 55.547 56.100 -0.123 0.000 0.861 354 R CB 1.759 32.029 30.300 -0.049 0.000 1.104 354 R HN 0.606 nan 8.270 nan 0.000 0.451 355 I N 4.121 124.513 120.570 -0.297 0.000 2.362 355 I HA 0.317 4.491 4.170 0.006 0.000 0.289 355 I C -0.734 175.173 176.117 -0.350 0.000 0.994 355 I CA -0.577 60.615 61.300 -0.180 0.000 1.158 355 I CB 1.056 38.979 38.000 -0.128 0.000 1.315 355 I HN 0.365 nan 8.210 nan 0.000 0.451 356 F N 6.558 126.492 119.950 -0.028 0.000 2.436 356 F HA 0.573 5.106 4.527 0.010 0.000 0.340 356 F C -0.289 175.441 175.800 -0.118 0.000 1.113 356 F CA -0.691 57.255 58.000 -0.089 0.000 1.022 356 F CB 1.481 40.482 39.000 0.003 0.000 1.128 356 F HN 0.175 nan 8.300 nan 0.000 0.466 357 L N 2.901 124.101 121.223 -0.039 0.000 2.343 357 L HA 0.364 4.707 4.340 0.006 0.000 0.278 357 L C -0.337 176.374 176.870 -0.266 0.000 0.996 357 L CA -0.415 54.312 54.840 -0.188 0.000 0.831 357 L CB 1.817 43.715 42.059 -0.268 0.000 1.232 357 L HN 0.575 nan 8.230 nan 0.000 0.413 358 E N 3.460 123.483 120.200 -0.296 0.000 2.081 358 E HA 0.321 4.674 4.350 0.006 0.000 0.281 358 E C -1.045 175.449 176.600 -0.176 0.000 0.986 358 E CA -0.565 55.707 56.400 -0.214 0.000 0.796 358 E CB 0.650 30.275 29.700 -0.124 0.000 1.085 358 E HN 0.299 nan 8.360 nan 0.000 0.398 359 F N 2.049 121.996 119.950 -0.005 0.000 2.380 359 F HA 0.114 4.644 4.527 0.005 0.000 0.325 359 F C 1.820 177.639 175.800 0.031 0.000 1.136 359 F CA -0.355 57.661 58.000 0.028 0.000 1.171 359 F CB 0.866 39.891 39.000 0.042 0.000 1.230 359 F HN 0.499 nan 8.300 nan 0.000 0.554 360 E N 0.578 120.914 120.200 0.226 0.000 2.216 360 E HA -0.018 4.336 4.350 0.006 0.000 0.192 360 E C 0.957 177.634 176.600 0.127 0.000 0.988 360 E CA 0.461 56.944 56.400 0.138 0.000 0.834 360 E CB -0.033 29.730 29.700 0.106 0.000 0.772 360 E HN 0.575 nan 8.360 nan 0.000 0.479 361 R N 0.472 121.063 120.500 0.153 0.000 2.750 361 R HA 0.396 4.740 4.340 0.006 0.000 0.281 361 R C 0.704 177.045 176.300 0.069 0.000 0.972 361 R CA -0.008 56.145 56.100 0.089 0.000 0.912 361 R CB 0.547 30.884 30.300 0.061 0.000 1.187 361 R HN -0.025 nan 8.270 nan 0.000 0.464 362 V N 0.684 120.614 119.914 0.028 0.000 2.490 362 V HA -0.197 3.926 4.120 0.006 0.000 0.250 362 V C 2.299 178.370 176.094 -0.039 0.000 1.061 362 V CA 2.937 65.235 62.300 -0.005 0.000 1.064 362 V CB -0.157 31.642 31.823 -0.041 0.000 0.670 362 V HN 1.031 nan 8.190 nan 0.000 0.461 363 E N -0.220 119.958 120.200 -0.037 0.000 2.097 363 E HA -0.239 4.114 4.350 0.006 0.000 0.196 363 E C 2.166 178.700 176.600 -0.110 0.000 1.000 363 E CA 1.958 58.328 56.400 -0.049 0.000 0.804 363 E CB -0.224 29.463 29.700 -0.023 0.000 0.740 363 E HN 0.706 nan 8.360 nan 0.000 0.454 364 S N 0.453 116.055 115.700 -0.163 0.000 2.368 364 S HA -0.089 4.384 4.470 0.006 0.000 0.224 364 S C 2.064 176.157 174.600 -0.846 0.000 1.029 364 S CA 0.874 58.849 58.200 -0.376 0.000 0.988 364 S CB -0.215 62.833 63.200 -0.253 0.000 0.838 364 S HN 0.503 nan 8.310 nan 0.000 0.462 365 A N 1.663 124.053 122.820 -0.717 0.000 1.877 365 A HA -0.051 4.273 4.320 0.006 0.000 0.216 365 A C 2.087 179.549 177.584 -0.204 0.000 1.186 365 A CA 1.263 52.993 52.037 -0.511 0.000 0.620 365 A CB -0.778 18.255 19.000 0.055 0.000 0.822 365 A HN 0.462 nan 8.150 nan 0.000 0.443 366 I N -0.399 120.167 120.570 -0.007 0.000 2.163 366 I HA -0.305 3.869 4.170 0.006 0.000 0.243 366 I C 2.484 178.524 176.117 -0.127 0.000 1.085 366 I CA 1.794 63.152 61.300 0.097 0.000 1.347 366 I CB -0.303 37.748 38.000 0.084 0.000 1.044 366 I HN 0.266 nan 8.210 nan 0.000 0.408 367 K N 0.785 121.062 120.400 -0.204 0.000 2.063 367 K HA -0.192 4.132 4.320 0.006 0.000 0.208 367 K C 2.273 178.551 176.600 -0.537 0.000 1.048 367 K CA 1.633 57.777 56.287 -0.237 0.000 0.928 367 K CB -0.333 32.104 32.500 -0.105 0.000 0.713 367 K HN 0.359 nan 8.250 nan 0.000 0.442 368 A N 0.936 123.247 122.820 -0.849 0.000 1.877 368 A HA -0.123 4.201 4.320 0.006 0.000 0.216 368 A C 2.386 179.577 177.584 -0.655 0.000 1.186 368 A CA 1.440 52.740 52.037 -1.228 0.000 0.620 368 A CB -0.665 17.828 19.000 -0.845 0.000 0.822 368 A HN 0.071 nan 8.150 nan 0.000 0.443 369 V N -0.246 119.373 119.914 -0.492 0.000 2.261 369 V HA -0.245 3.878 4.120 0.006 0.000 0.246 369 V C 2.590 178.503 176.094 -0.302 0.000 1.047 369 V CA 2.070 64.106 62.300 -0.440 0.000 1.015 369 V CB -0.899 30.497 31.823 -0.712 0.000 0.642 369 V HN 0.371 nan 8.190 nan 0.000 0.446 370 V N 0.427 120.197 119.914 -0.241 0.000 2.332 370 V HA -0.310 3.814 4.120 0.006 0.000 0.248 370 V C 2.256 178.274 176.094 -0.128 0.000 1.055 370 V CA 2.521 64.735 62.300 -0.143 0.000 1.038 370 V CB -0.701 31.069 31.823 -0.089 0.000 0.651 370 V HN 0.627 nan 8.190 nan 0.000 0.450 371 D N -0.675 119.617 120.400 -0.180 0.000 2.194 371 D HA -0.047 4.596 4.640 0.006 0.000 0.204 371 D C 1.874 178.143 176.300 -0.051 0.000 0.964 371 D CA 0.987 54.939 54.000 -0.079 0.000 0.846 371 D CB 0.061 40.861 40.800 0.001 0.000 0.962 371 D HN 0.396 nan 8.370 nan 0.000 0.490 372 L N -0.617 120.529 121.223 -0.129 0.000 2.470 372 L HA 0.174 4.517 4.340 0.006 0.000 0.219 372 L C 0.614 177.436 176.870 -0.080 0.000 1.071 372 L CA -0.287 54.505 54.840 -0.081 0.000 0.850 372 L CB -0.220 41.770 42.059 -0.116 0.000 1.040 372 L HN -0.086 nan 8.230 nan 0.000 0.475 373 N N 1.043 119.677 118.700 -0.110 0.000 2.440 373 N HA 0.168 4.912 4.740 0.006 0.000 0.265 373 N C 0.998 176.484 175.510 -0.039 0.000 1.239 373 N CA 1.329 54.326 53.050 -0.089 0.000 0.909 373 N CB 0.665 39.085 38.487 -0.112 0.000 1.066 373 N HN 0.326 nan 8.380 nan 0.000 0.474 374 G N 2.378 111.167 108.800 -0.017 0.000 2.176 374 G HA2 -0.312 3.651 3.960 0.006 0.000 0.253 374 G HA3 -0.312 3.651 3.960 0.006 0.000 0.253 374 G C 0.299 175.231 174.900 0.055 0.000 0.979 374 G CA 0.335 45.445 45.100 0.017 0.000 0.641 374 G HN 0.810 nan 8.290 nan 0.000 0.530 375 R N -0.304 120.229 120.500 0.055 0.000 2.490 375 R HA 0.519 4.862 4.340 0.006 0.000 0.280 375 R C -0.101 176.305 176.300 0.178 0.000 1.077 375 R CA -0.690 55.476 56.100 0.110 0.000 1.065 375 R CB 0.182 30.537 30.300 0.091 0.000 1.003 375 R HN 0.270 nan 8.270 nan 0.000 0.470 376 Y N 5.241 125.591 120.300 0.083 0.000 2.404 376 Y HA 0.257 4.811 4.550 0.007 0.000 0.344 376 Y C -1.444 174.554 175.900 0.163 0.000 0.995 376 Y CA -0.342 57.815 58.100 0.095 0.000 1.201 376 Y CB 0.485 38.975 38.460 0.051 0.000 1.151 376 Y HN 0.583 nan 8.280 nan 0.000 0.517 377 F N 6.017 125.805 119.950 -0.271 0.000 2.610 377 F HA 0.479 5.010 4.527 0.007 0.000 0.355 377 F C 0.461 176.073 175.800 -0.314 0.000 1.140 377 F CA -0.492 57.396 58.000 -0.187 0.000 1.037 377 F CB 0.922 39.867 39.000 -0.093 0.000 1.287 377 F HN 0.724 nan 8.300 nan 0.000 0.457 378 G N 3.630 112.024 108.800 -0.676 0.000 2.338 378 G HA2 0.089 4.052 3.960 0.006 0.000 0.296 378 G HA3 0.089 4.052 3.960 0.006 0.000 0.296 378 G C 1.108 175.730 174.900 -0.464 0.000 1.040 378 G CA 0.618 45.386 45.100 -0.554 0.000 1.004 378 G HN 2.228 nan 8.290 nan 0.000 0.509 379 G N -1.657 106.679 108.800 -0.772 0.000 2.205 379 G HA2 -0.260 3.704 3.960 0.006 0.000 0.261 379 G HA3 -0.260 3.704 3.960 0.006 0.000 0.261 379 G C 0.456 175.073 174.900 -0.472 0.000 0.980 379 G CA 1.010 45.771 45.100 -0.566 0.000 0.632 379 G HN 1.152 nan 8.290 nan 0.000 0.533 380 R N -0.432 119.793 120.500 -0.460 0.000 2.664 380 R HA 0.623 4.966 4.340 0.006 0.000 0.286 380 R C -0.440 175.783 176.300 -0.129 0.000 0.967 380 R CA -0.812 55.180 56.100 -0.181 0.000 0.933 380 R CB 2.360 32.633 30.300 -0.047 0.000 1.146 380 R HN 0.067 nan 8.270 nan 0.000 0.468 381 V N 3.301 123.203 119.914 -0.020 0.000 2.348 381 V HA 0.149 4.273 4.120 0.006 0.000 0.270 381 V C 0.289 176.390 176.094 0.013 0.000 1.037 381 V CA -0.737 61.584 62.300 0.034 0.000 0.872 381 V CB 1.265 33.124 31.823 0.059 0.000 1.002 381 V HN 0.475 nan 8.190 nan 0.000 0.464 382 V N 5.823 125.744 119.914 0.011 0.000 2.715 382 V HA 0.198 4.322 4.120 0.006 0.000 0.299 382 V C 0.440 176.507 176.094 -0.045 0.000 1.054 382 V CA -0.350 61.928 62.300 -0.036 0.000 1.077 382 V CB 0.993 32.773 31.823 -0.072 0.000 0.972 382 V HN 0.802 nan 8.190 nan 0.000 0.484 383 K N 3.682 124.043 120.400 -0.065 0.000 2.265 383 K HA 0.733 5.056 4.320 0.006 0.000 0.267 383 K C -0.487 176.046 176.600 -0.112 0.000 0.994 383 K CA -0.257 55.986 56.287 -0.072 0.000 0.860 383 K CB 1.835 34.302 32.500 -0.054 0.000 1.099 383 K HN 0.792 nan 8.250 nan 0.000 0.448 384 A N 2.376 125.115 122.820 -0.135 0.000 2.342 384 A HA 0.738 5.061 4.320 0.006 0.000 0.323 384 A C -0.414 177.029 177.584 -0.234 0.000 1.125 384 A CA -0.640 51.281 52.037 -0.194 0.000 0.785 384 A CB 0.451 19.319 19.000 -0.220 0.000 1.221 384 A HN 0.987 nan 8.150 nan 0.000 0.463 385 C N -0.379 118.762 119.300 -0.265 0.000 3.316 385 C HA 0.908 5.372 4.460 0.006 0.000 0.360 385 C C -0.893 173.891 174.990 -0.345 0.000 1.560 385 C CA -1.215 57.616 59.018 -0.312 0.000 1.229 385 C CB -0.008 27.676 27.740 -0.093 0.000 1.823 385 C HN 0.676 nan 8.230 nan 0.000 0.440 386 F N 0.414 120.385 119.950 0.035 0.000 2.380 386 F HA 0.677 5.206 4.527 0.003 0.000 0.321 386 F C -0.069 175.833 175.800 0.170 0.000 1.103 386 F CA -0.237 57.805 58.000 0.070 0.000 1.067 386 F CB 0.633 39.650 39.000 0.028 0.000 1.265 386 F HN 0.747 nan 8.300 nan 0.000 0.517 387 Y N 0.806 121.253 120.300 0.246 0.000 2.524 387 Y HA 0.242 4.787 4.550 -0.007 0.000 0.347 387 Y C -0.137 175.855 175.900 0.154 0.000 1.005 387 Y CA -1.381 56.840 58.100 0.201 0.000 1.025 387 Y CB 1.342 39.971 38.460 0.281 0.000 1.275 387 Y HN 0.592 nan 8.280 nan 0.000 0.460 388 N N 5.638 124.233 118.700 -0.176 0.000 2.411 388 N HA -0.058 4.685 4.740 0.006 0.000 0.261 388 N C 0.968 176.548 175.510 0.118 0.000 1.248 388 N CA 0.262 53.269 53.050 -0.073 0.000 0.885 388 N CB 0.719 39.090 38.487 -0.194 0.000 1.062 388 N HN 0.992 nan 8.380 nan 0.000 0.471 389 L N 3.623 124.914 121.223 0.113 0.000 2.046 389 L HA -0.184 4.159 4.340 0.006 0.000 0.208 389 L C 1.158 178.134 176.870 0.176 0.000 1.077 389 L CA 1.636 56.577 54.840 0.168 0.000 0.747 389 L CB -0.207 41.913 42.059 0.102 0.000 0.896 389 L HN 0.592 nan 8.230 nan 0.000 0.432 390 D N -0.196 120.258 120.400 0.091 0.000 2.097 390 D HA -0.167 4.477 4.640 0.006 0.000 0.197 390 D C 2.216 178.550 176.300 0.057 0.000 0.984 390 D CA 0.890 54.924 54.000 0.057 0.000 0.826 390 D CB 0.049 40.860 40.800 0.019 0.000 0.973 390 D HN 0.122 nan 8.370 nan 0.000 0.460 391 K N 0.134 120.573 120.400 0.065 0.000 2.063 391 K HA -0.148 4.175 4.320 0.006 0.000 0.208 391 K C 2.123 178.813 176.600 0.149 0.000 1.048 391 K CA 0.506 56.843 56.287 0.083 0.000 0.928 391 K CB -0.764 31.762 32.500 0.043 0.000 0.713 391 K HN 0.222 nan 8.250 nan 0.000 0.442 392 F N 2.571 122.583 119.950 0.104 0.000 2.134 392 F HA -0.189 4.344 4.527 0.010 0.000 0.299 392 F C 2.193 177.937 175.800 -0.093 0.000 1.097 392 F CA 1.451 59.436 58.000 -0.026 0.000 1.264 392 F CB 0.038 39.061 39.000 0.038 0.000 1.001 392 F HN -0.078 nan 8.300 nan 0.000 0.479 393 R N 0.266 120.731 120.500 -0.058 0.000 2.115 393 R HA -0.057 4.286 4.340 0.006 0.000 0.230 393 R C 2.066 178.249 176.300 -0.194 0.000 1.111 393 R CA 1.570 57.581 56.100 -0.148 0.000 0.976 393 R CB -1.448 28.847 30.300 -0.008 0.000 0.870 393 R HN 0.436 nan 8.270 nan 0.000 0.445 394 V N -1.260 118.567 119.914 -0.146 0.000 3.577 394 V HA 0.198 4.321 4.120 0.006 0.000 0.294 394 V C 0.945 176.924 176.094 -0.192 0.000 1.317 394 V CA 0.059 62.276 62.300 -0.138 0.000 1.169 394 V CB -0.863 30.912 31.823 -0.080 0.000 1.011 394 V HN 0.232 nan 8.190 nan 0.000 0.426 395 L N 0.321 121.359 121.223 -0.308 0.000 3.634 395 L HA -0.168 4.176 4.340 0.006 0.000 0.423 395 L C 0.150 176.827 176.870 -0.322 0.000 1.253 395 L CA 0.942 55.544 54.840 -0.395 0.000 0.885 395 L CB -1.660 40.191 42.059 -0.346 0.000 1.789 395 L HN 0.547 nan 8.230 nan 0.000 0.904 396 D N 1.148 121.424 120.400 -0.207 0.000 2.494 396 D HA 0.353 4.997 4.640 0.006 0.000 0.217 396 D C 0.757 177.020 176.300 -0.062 0.000 1.153 396 D CA -0.162 53.768 54.000 -0.117 0.000 0.954 396 D CB 0.566 41.349 40.800 -0.029 0.000 1.034 396 D HN 0.372 nan 8.370 nan 0.000 0.518 397 L N 1.708 122.746 121.223 -0.308 0.000 2.728 397 L HA 0.295 4.639 4.340 0.006 0.000 0.238 397 L C 1.503 178.367 176.870 -0.011 0.000 1.143 397 L CA -0.098 54.506 54.840 -0.393 0.000 0.937 397 L CB 0.447 41.877 42.059 -1.047 0.000 1.225 397 L HN 0.279 nan 8.230 nan 0.000 0.507 398 A N -0.917 121.956 122.820 0.087 0.000 2.500 398 A HA 0.203 4.526 4.320 0.006 0.000 0.267 398 A C 0.526 178.252 177.584 0.236 0.000 1.290 398 A CA -0.254 51.926 52.037 0.238 0.000 0.928 398 A CB -0.002 19.142 19.000 0.240 0.000 1.066 398 A HN 0.083 nan 8.150 nan 0.000 0.516 399 E N 1.342 121.722 120.200 0.299 0.000 2.383 399 E HA 0.096 4.449 4.350 0.006 0.000 0.264 399 E C -0.182 176.537 176.600 0.198 0.000 1.050 399 E CA -0.037 56.483 56.400 0.201 0.000 0.896 399 E CB 0.464 30.227 29.700 0.105 0.000 0.982 399 E HN 0.390 nan 8.360 nan 0.000 0.424 400 Q N 1.089 120.956 119.800 0.112 0.000 2.337 400 Q HA 0.151 4.495 4.340 0.006 0.000 0.270 400 Q C 0.296 176.344 176.000 0.081 0.000 1.002 400 Q CA 0.027 55.885 55.803 0.092 0.000 0.888 400 Q CB 0.906 29.678 28.738 0.056 0.000 1.222 400 Q HN 0.383 nan 8.270 nan 0.000 0.400 401 V N 0.000 119.970 119.914 0.094 0.000 2.409 401 V HA 0.000 4.123 4.120 0.006 0.000 0.244 401 V CA 0.000 62.351 62.300 0.084 0.000 1.235 401 V CB 0.000 31.911 31.823 0.147 0.000 1.184 401 V HN 0.000 nan 8.190 nan 0.000 0.556