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 2bf5_1_B DATA FIRST_RESID 11 DATA SEQUENCE NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI AAEGELILTR DATA SEQUENCE KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK TM 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.438 175.510 -0.120 0.000 1.280 11 N CA 0.000 52.800 53.050 -0.416 0.000 0.885 11 N CB 0.000 38.287 38.487 -0.334 0.000 1.341 12 N N 0.970 119.640 118.700 -0.049 0.000 2.497 12 N HA 0.392 5.132 4.740 -0.000 0.000 0.271 12 N C -0.792 174.746 175.510 0.047 0.000 1.142 12 N CA -0.113 52.938 53.050 0.001 0.000 0.965 12 N CB 1.870 40.351 38.487 -0.011 0.000 1.077 12 N HN 0.199 nan 8.380 nan 0.000 0.462 13 V N -0.878 119.075 119.914 0.066 0.000 3.040 13 V HA 1.052 5.172 4.120 -0.000 0.000 0.312 13 V C 0.408 176.495 176.094 -0.012 0.000 1.115 13 V CA -0.583 61.771 62.300 0.091 0.000 0.998 13 V CB 1.373 33.323 31.823 0.211 0.000 1.042 13 V HN 0.852 nan 8.190 nan 0.000 0.433 14 G N 1.550 110.232 108.800 -0.197 0.000 2.361 14 G HA2 0.345 4.305 3.960 -0.000 0.000 0.331 14 G HA3 0.345 4.305 3.960 -0.000 0.000 0.331 14 G C -3.577 170.901 174.900 -0.703 0.000 1.324 14 G CA -0.149 44.566 45.100 -0.642 0.000 0.984 14 G HN 0.859 nan 8.290 nan 0.000 0.586 15 P HA 0.627 nan 4.420 nan 0.000 0.281 15 P C -0.494 176.749 177.300 -0.096 0.000 1.249 15 P CA -0.425 62.472 63.100 -0.339 0.000 0.810 15 P CB 1.450 33.027 31.700 -0.205 0.000 1.008 16 I N 2.788 123.357 120.570 -0.002 0.000 2.389 16 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 16 I C 0.085 176.234 176.117 0.053 0.000 0.999 16 I CA -0.759 60.568 61.300 0.045 0.000 1.129 16 I CB 1.363 39.364 38.000 0.002 0.000 1.288 16 I HN 0.160 nan 8.210 nan 0.000 0.444 17 I N 5.623 126.250 120.570 0.096 0.000 2.545 17 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 17 I C 0.204 176.393 176.117 0.121 0.000 1.040 17 I CA -0.741 60.611 61.300 0.087 0.000 1.068 17 I CB 2.199 40.243 38.000 0.074 0.000 1.251 17 I HN 0.538 nan 8.210 nan 0.000 0.424 18 R N 4.005 124.561 120.500 0.093 0.000 2.623 18 R HA 0.368 4.708 4.340 -0.000 0.000 0.271 18 R C 0.068 176.422 176.300 0.091 0.000 1.043 18 R CA -0.235 55.930 56.100 0.108 0.000 1.083 18 R CB 0.700 31.042 30.300 0.070 0.000 0.974 18 R HN 0.782 nan 8.270 nan 0.000 0.436 19 A N 2.585 125.458 122.820 0.089 0.000 2.584 19 A HA 0.377 4.697 4.320 -0.000 0.000 0.239 19 A C 0.644 178.255 177.584 0.045 0.000 1.043 19 A CA 0.993 53.063 52.037 0.055 0.000 0.756 19 A CB -0.253 18.772 19.000 0.042 0.000 0.963 19 A HN 1.032 nan 8.150 nan 0.000 0.511 20 G N 1.221 110.042 108.800 0.035 0.000 2.350 20 G HA2 0.274 4.234 3.960 -0.000 0.000 0.276 20 G HA3 0.274 4.234 3.960 -0.000 0.000 0.276 20 G C -0.306 174.610 174.900 0.027 0.000 1.313 20 G CA 0.157 45.275 45.100 0.031 0.000 0.903 20 G HN 0.395 nan 8.290 nan 0.000 0.490 21 D N -0.048 120.368 120.400 0.028 0.000 2.347 21 D HA 0.111 4.751 4.640 -0.000 0.000 0.215 21 D C 2.450 178.760 176.300 0.016 0.000 0.976 21 D CA 0.366 54.378 54.000 0.020 0.000 0.884 21 D CB 0.203 41.017 40.800 0.023 0.000 0.915 21 D HN 0.255 nan 8.370 nan 0.000 0.526 22 L N -0.291 120.948 121.223 0.027 0.000 2.418 22 L HA -0.004 4.336 4.340 -0.000 0.000 0.218 22 L C 2.065 178.939 176.870 0.007 0.000 1.125 22 L CA 0.112 54.963 54.840 0.019 0.000 0.835 22 L CB 0.081 42.171 42.059 0.052 0.000 0.953 22 L HN -0.048 nan 8.230 nan 0.000 0.454 23 V N 0.174 120.098 119.914 0.015 0.000 2.270 23 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 23 V C 2.508 178.601 176.094 -0.001 0.000 1.043 23 V CA 2.056 64.365 62.300 0.014 0.000 1.014 23 V CB -0.287 31.548 31.823 0.020 0.000 0.645 23 V HN 0.404 nan 8.190 nan 0.000 0.447 24 E N 0.346 120.542 120.200 -0.007 0.000 2.077 24 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 24 E C -0.143 176.441 176.600 -0.027 0.000 0.989 24 E CA 1.667 58.058 56.400 -0.014 0.000 0.800 24 E CB -1.290 28.402 29.700 -0.012 0.000 0.746 24 E HN 0.435 nan 8.360 nan 0.000 0.452 25 P HA -0.170 nan 4.420 nan 0.000 0.216 25 P C 1.367 178.625 177.300 -0.070 0.000 1.153 25 P CA 1.230 64.286 63.100 -0.074 0.000 0.858 25 P CB 0.032 31.663 31.700 -0.116 0.000 0.789 26 V N -0.749 119.137 119.914 -0.046 0.000 2.358 26 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 26 V C 2.341 178.430 176.094 -0.009 0.000 1.047 26 V CA 1.470 63.757 62.300 -0.021 0.000 1.035 26 V CB -1.009 30.818 31.823 0.006 0.000 0.658 26 V HN 0.046 nan 8.190 nan 0.000 0.452 27 I N -0.316 120.248 120.570 -0.010 0.000 2.179 27 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 27 I C 2.667 178.779 176.117 -0.008 0.000 1.088 27 I CA 1.406 62.703 61.300 -0.006 0.000 1.357 27 I CB -0.397 37.599 38.000 -0.007 0.000 1.051 27 I HN 0.295 nan 8.210 nan 0.000 0.409 28 E N 0.365 120.556 120.200 -0.016 0.000 2.072 28 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 28 E C 2.270 178.861 176.600 -0.015 0.000 0.985 28 E CA 1.577 57.967 56.400 -0.016 0.000 0.801 28 E CB -0.485 29.201 29.700 -0.023 0.000 0.750 28 E HN 0.445 nan 8.360 nan 0.000 0.452 29 T N 1.435 115.976 114.554 -0.023 0.000 2.746 29 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 29 T C 1.950 176.656 174.700 0.009 0.000 1.039 29 T CA 1.521 63.611 62.100 -0.016 0.000 1.142 29 T CB -0.220 68.628 68.868 -0.034 0.000 0.866 29 T HN 0.276 nan 8.240 nan 0.000 0.444 30 A N 1.602 124.432 122.820 0.017 0.000 1.908 30 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 30 A C 2.199 179.797 177.584 0.023 0.000 1.181 30 A CA 1.815 53.871 52.037 0.031 0.000 0.627 30 A CB -0.556 18.460 19.000 0.027 0.000 0.818 30 A HN 0.596 nan 8.150 nan 0.000 0.445 31 E N -0.405 119.802 120.200 0.012 0.000 2.047 31 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 31 E C 1.924 178.529 176.600 0.009 0.000 0.987 31 E CA 1.255 57.660 56.400 0.009 0.000 0.799 31 E CB -0.285 29.417 29.700 0.003 0.000 0.752 31 E HN 0.693 nan 8.360 nan 0.000 0.449 32 I N 1.429 122.003 120.570 0.006 0.000 2.202 32 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 32 I C 1.407 177.531 176.117 0.011 0.000 1.091 32 I CA 1.078 62.381 61.300 0.005 0.000 1.368 32 I CB -0.050 37.949 38.000 -0.001 0.000 1.058 32 I HN -0.020 nan 8.210 nan 0.000 0.410 33 D N 0.521 120.931 120.400 0.016 0.000 2.340 33 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 33 D C 0.154 176.471 176.300 0.029 0.000 1.039 33 D CA 0.513 54.527 54.000 0.022 0.000 0.866 33 D CB -0.107 40.710 40.800 0.028 0.000 0.913 33 D HN 0.316 nan 8.370 nan 0.000 0.523 34 N N 1.767 120.485 118.700 0.029 0.000 2.757 34 N HA 0.144 4.884 4.740 -0.000 0.000 0.296 34 N C -2.678 172.846 175.510 0.023 0.000 1.874 34 N CA -0.901 52.168 53.050 0.032 0.000 0.885 34 N CB 1.869 40.382 38.487 0.043 0.000 1.242 34 N HN 0.052 nan 8.380 nan 0.000 0.488 35 P HA 0.041 nan 4.420 nan 0.000 0.266 35 P C 0.953 178.262 177.300 0.014 0.000 1.195 35 P CA 0.819 63.927 63.100 0.014 0.000 0.768 35 P CB 0.633 32.339 31.700 0.011 0.000 0.838 36 G N 1.383 110.190 108.800 0.011 0.000 2.160 36 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 36 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 36 G C -0.076 174.832 174.900 0.013 0.000 1.008 36 G CA 0.054 45.161 45.100 0.011 0.000 0.724 36 G HN 0.627 nan 8.290 nan 0.000 0.514 37 K N 0.140 120.549 120.400 0.015 0.000 2.427 37 K HA 0.345 4.665 4.320 -0.000 0.000 0.252 37 K C -0.198 176.410 176.600 0.014 0.000 0.931 37 K CA -0.759 55.538 56.287 0.017 0.000 0.793 37 K CB 1.909 34.425 32.500 0.026 0.000 1.211 37 K HN 0.338 nan 8.250 nan 0.000 0.426 38 E N 2.698 122.904 120.200 0.010 0.000 2.316 38 E HA 0.147 4.497 4.350 -0.000 0.000 0.275 38 E C -0.225 176.380 176.600 0.008 0.000 1.029 38 E CA -0.245 56.159 56.400 0.006 0.000 0.871 38 E CB 0.709 30.410 29.700 0.002 0.000 1.022 38 E HN 0.189 nan 8.360 nan 0.000 0.418 39 I N 2.849 123.423 120.570 0.006 0.000 2.354 39 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 39 I C 0.243 176.359 176.117 -0.001 0.000 0.989 39 I CA -0.472 60.831 61.300 0.005 0.000 1.188 39 I CB 1.357 39.361 38.000 0.007 0.000 1.342 39 I HN 0.387 nan 8.210 nan 0.000 0.457 40 T N 5.907 120.458 114.554 -0.004 0.000 2.799 40 T HA 0.520 4.870 4.350 -0.000 0.000 0.286 40 T C 0.015 174.708 174.700 -0.011 0.000 0.973 40 T CA -0.396 61.699 62.100 -0.009 0.000 1.035 40 T CB 1.575 70.436 68.868 -0.010 0.000 0.932 40 T HN 0.256 nan 8.240 nan 0.000 0.469 41 V N 3.773 123.679 119.914 -0.014 0.000 2.350 41 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 41 V C 0.098 176.177 176.094 -0.024 0.000 1.014 41 V CA -0.796 61.494 62.300 -0.016 0.000 0.831 41 V CB 1.398 33.212 31.823 -0.014 0.000 1.000 41 V HN 0.876 nan 8.190 nan 0.000 0.433 42 E N 3.645 123.827 120.200 -0.029 0.000 2.073 42 E HA 0.239 4.589 4.350 -0.000 0.000 0.269 42 E C -1.090 175.461 176.600 -0.081 0.000 0.917 42 E CA -0.580 55.790 56.400 -0.050 0.000 0.757 42 E CB 0.955 30.629 29.700 -0.044 0.000 1.111 42 E HN 0.676 nan 8.360 nan 0.000 0.410 43 D N 4.340 124.689 120.400 -0.086 0.000 2.411 43 D HA 0.116 4.756 4.640 -0.000 0.000 0.225 43 D C 0.157 176.361 176.300 -0.160 0.000 1.156 43 D CA -0.239 53.697 54.000 -0.106 0.000 0.874 43 D CB 0.552 41.312 40.800 -0.067 0.000 1.034 43 D HN 0.459 nan 8.370 nan 0.000 0.502 44 R N 2.934 123.263 120.500 -0.284 0.000 2.356 44 R HA 0.133 4.473 4.340 -0.000 0.000 0.234 44 R C 0.853 176.993 176.300 -0.266 0.000 0.929 44 R CA -0.389 55.489 56.100 -0.371 0.000 1.084 44 R CB 0.260 30.076 30.300 -0.806 0.000 1.105 44 R HN 0.289 nan 8.270 nan 0.000 0.515 45 R N -1.906 118.495 120.500 -0.164 0.000 1.680 45 R HA -0.283 4.057 4.340 -0.000 0.000 0.092 45 R C 1.458 177.729 176.300 -0.049 0.000 0.930 45 R CA 2.182 58.231 56.100 -0.085 0.000 1.943 45 R CB -2.123 28.138 30.300 -0.064 0.000 0.490 45 R HN 0.369 nan 8.270 nan 0.000 0.707 46 A N 0.859 123.651 122.820 -0.047 0.000 2.021 46 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 46 A C 0.840 178.514 177.584 0.150 0.000 1.163 46 A CA 1.421 53.493 52.037 0.058 0.000 0.676 46 A CB -0.079 18.985 19.000 0.108 0.000 0.818 46 A HN 0.537 nan 8.150 nan 0.000 0.453 47 Y N -4.162 116.137 120.300 -0.000 0.000 2.615 47 Y HA 0.708 5.257 4.550 -0.000 0.000 0.341 47 Y C -1.200 174.697 175.900 -0.004 0.000 1.089 47 Y CA -1.818 56.282 58.100 0.000 0.000 1.049 47 Y CB 1.100 39.561 38.460 0.001 0.000 1.296 47 Y HN -0.135 nan 8.280 nan 0.000 0.470 48 V N 2.473 122.495 119.914 0.180 0.000 2.638 48 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 48 V C -0.743 175.431 176.094 0.132 0.000 1.052 48 V CA -0.921 61.414 62.300 0.059 0.000 0.885 48 V CB 1.719 33.560 31.823 0.029 0.000 0.999 48 V HN 0.856 nan 8.190 nan 0.000 0.424 49 R N 3.815 124.363 120.500 0.081 0.000 2.294 49 R HA 0.738 5.078 4.340 -0.000 0.000 0.319 49 R C -1.523 174.784 176.300 0.012 0.000 0.984 49 R CA -0.517 55.626 56.100 0.071 0.000 0.861 49 R CB 1.055 31.403 30.300 0.079 0.000 1.104 49 R HN 0.660 nan 8.270 nan 0.000 0.451 50 I N 3.640 124.201 120.570 -0.015 0.000 2.406 50 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 50 I C -0.496 175.590 176.117 -0.052 0.000 0.999 50 I CA -0.171 61.112 61.300 -0.028 0.000 1.124 50 I CB 2.071 40.055 38.000 -0.026 0.000 1.289 50 I HN 0.757 nan 8.210 nan 0.000 0.441 51 A N 4.461 127.264 122.820 -0.029 0.000 2.572 51 A HA 1.005 5.325 4.320 -0.000 0.000 0.295 51 A C -1.409 176.176 177.584 0.001 0.000 1.072 51 A CA -0.524 51.498 52.037 -0.024 0.000 0.691 51 A CB 1.768 20.757 19.000 -0.020 0.000 1.291 51 A HN 0.853 nan 8.150 nan 0.000 0.404 52 A N 0.431 123.263 122.820 0.020 0.000 2.515 52 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 52 A C -0.717 176.890 177.584 0.038 0.000 1.094 52 A CA -0.593 51.463 52.037 0.032 0.000 0.718 52 A CB 0.877 19.907 19.000 0.050 0.000 1.307 52 A HN 0.777 nan 8.150 nan 0.000 0.408 53 E N 0.349 120.563 120.200 0.024 0.000 2.324 53 E HA 0.384 4.734 4.350 -0.000 0.000 0.271 53 E C 1.149 177.778 176.600 0.048 0.000 1.028 53 E CA 0.991 57.397 56.400 0.011 0.000 0.890 53 E CB 0.681 30.374 29.700 -0.012 0.000 1.004 53 E HN 1.403 nan 8.360 nan 0.000 0.431 54 G N 3.913 112.752 108.800 0.066 0.000 3.329 54 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.220 54 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.220 54 G C 0.128 175.163 174.900 0.226 0.000 1.358 54 G CA 0.637 45.821 45.100 0.140 0.000 0.856 54 G HN 0.674 nan 8.290 nan 0.000 0.551 55 E N -1.107 119.205 120.200 0.185 0.000 2.390 55 E HA 0.703 5.053 4.350 -0.000 0.000 0.280 55 E C -1.754 174.958 176.600 0.187 0.000 0.992 55 E CA -1.107 55.428 56.400 0.226 0.000 0.790 55 E CB 2.051 31.869 29.700 0.197 0.000 1.248 55 E HN 0.955 nan 8.360 nan 0.000 0.447 56 L N 2.774 124.142 121.223 0.242 0.000 2.482 56 L HA 0.547 4.886 4.340 -0.000 0.000 0.269 56 L C -1.862 175.162 176.870 0.257 0.000 0.967 56 L CA -0.373 54.601 54.840 0.222 0.000 0.851 56 L CB 1.570 43.761 42.059 0.221 0.000 1.242 56 L HN 0.713 nan 8.230 nan 0.000 0.404 57 I N 5.711 126.377 120.570 0.160 0.000 2.392 57 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 57 I C -0.802 175.386 176.117 0.118 0.000 0.985 57 I CA -0.557 60.812 61.300 0.116 0.000 1.221 57 I CB 1.478 39.517 38.000 0.064 0.000 1.366 57 I HN 0.460 nan 8.210 nan 0.000 0.467 58 L N 5.692 126.983 121.223 0.113 0.000 2.372 58 L HA 0.409 4.749 4.340 -0.000 0.000 0.274 58 L C 0.120 177.031 176.870 0.069 0.000 0.988 58 L CA -0.647 54.252 54.840 0.097 0.000 0.833 58 L CB 1.846 43.992 42.059 0.145 0.000 1.236 58 L HN 0.601 nan 8.230 nan 0.000 0.410 59 T N -1.638 112.945 114.554 0.050 0.000 2.909 59 T HA 0.266 4.616 4.350 -0.000 0.000 0.289 59 T C 1.041 175.788 174.700 0.078 0.000 1.005 59 T CA -0.633 61.498 62.100 0.053 0.000 1.084 59 T CB 2.035 70.924 68.868 0.035 0.000 0.975 59 T HN 0.655 nan 8.240 nan 0.000 0.509 60 R N 1.279 121.857 120.500 0.130 0.000 2.091 60 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 60 R C 2.275 178.671 176.300 0.159 0.000 1.136 60 R CA 1.800 58.043 56.100 0.239 0.000 0.959 60 R CB -0.285 30.134 30.300 0.198 0.000 0.856 60 R HN 0.853 nan 8.270 nan 0.000 0.437 61 K N -0.561 119.891 120.400 0.086 0.000 2.026 61 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 61 K C 1.764 178.374 176.600 0.017 0.000 1.048 61 K CA 1.966 58.285 56.287 0.054 0.000 0.929 61 K CB -0.042 32.480 32.500 0.036 0.000 0.713 61 K HN 0.149 nan 8.250 nan 0.000 0.439 62 T N 1.837 116.390 114.554 -0.001 0.000 2.777 62 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 62 T C 1.821 176.469 174.700 -0.087 0.000 1.040 62 T CA 1.205 63.287 62.100 -0.030 0.000 1.141 62 T CB -0.126 68.730 68.868 -0.020 0.000 0.868 62 T HN 0.145 nan 8.240 nan 0.000 0.444 63 L N 0.723 121.854 121.223 -0.152 0.000 2.046 63 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 63 L C 2.798 179.437 176.870 -0.386 0.000 1.077 63 L CA 1.529 56.139 54.840 -0.383 0.000 0.747 63 L CB -0.461 41.148 42.059 -0.750 0.000 0.896 63 L HN 0.347 nan 8.230 nan 0.000 0.432 64 E N 0.431 120.518 120.200 -0.189 0.000 2.077 64 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 64 E C 1.958 178.537 176.600 -0.034 0.000 0.989 64 E CA 1.372 57.754 56.400 -0.030 0.000 0.800 64 E CB 0.054 29.823 29.700 0.115 0.000 0.746 64 E HN 0.493 nan 8.360 nan 0.000 0.452 65 E N -0.133 120.046 120.200 -0.035 0.000 2.160 65 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 65 E C 2.229 178.805 176.600 -0.040 0.000 0.991 65 E CA 1.008 57.393 56.400 -0.026 0.000 0.810 65 E CB 0.072 29.761 29.700 -0.019 0.000 0.742 65 E HN 0.281 nan 8.360 nan 0.000 0.466 66 Q N -0.083 119.674 119.800 -0.072 0.000 2.187 66 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 66 Q C 2.269 178.231 176.000 -0.064 0.000 0.957 66 Q CA 0.747 56.509 55.803 -0.069 0.000 0.857 66 Q CB 0.100 28.785 28.738 -0.089 0.000 0.929 66 Q HN 0.360 nan 8.270 nan 0.000 0.453 67 L N -0.783 120.390 121.223 -0.083 0.000 2.179 67 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 67 L C 1.288 178.153 176.870 -0.009 0.000 1.096 67 L CA 0.775 55.586 54.840 -0.048 0.000 0.779 67 L CB -0.275 41.753 42.059 -0.052 0.000 0.922 67 L HN 0.378 nan 8.230 nan 0.000 0.443 68 G N 1.085 109.882 108.800 -0.004 0.000 2.147 68 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 68 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 68 G C 0.225 175.140 174.900 0.026 0.000 1.005 68 G CA 0.588 45.694 45.100 0.010 0.000 0.713 68 G HN 0.545 nan 8.290 nan 0.000 0.515 69 R N -1.922 118.605 120.500 0.045 0.000 2.734 69 R HA 0.682 5.022 4.340 -0.000 0.000 0.271 69 R C -3.303 173.055 176.300 0.096 0.000 1.021 69 R CA -2.129 54.007 56.100 0.060 0.000 0.893 69 R CB 0.423 30.758 30.300 0.058 0.000 1.244 69 R HN -0.008 nan 8.270 nan 0.000 0.464 70 P HA -0.004 nan 4.420 nan 0.000 0.262 70 P C -1.504 175.892 177.300 0.161 0.000 1.182 70 P CA 0.347 63.505 63.100 0.097 0.000 0.761 70 P CB 0.140 31.869 31.700 0.049 0.000 0.795 71 F N 3.392 123.345 119.950 0.005 0.000 2.574 71 F HA 0.478 5.005 4.527 0.000 0.000 0.313 71 F C -0.890 174.912 175.800 0.004 0.000 1.130 71 F CA -0.553 57.451 58.000 0.006 0.000 0.936 71 F CB 1.569 40.574 39.000 0.009 0.000 1.219 71 F HN 0.172 nan 8.300 nan 0.000 0.445 72 N N 5.530 123.704 118.700 -0.877 0.000 2.380 72 N HA 0.296 5.036 4.740 -0.000 0.000 0.290 72 N C 0.511 175.421 175.510 -0.999 0.000 1.236 72 N CA -0.602 52.032 53.050 -0.693 0.000 0.780 72 N CB 1.961 40.262 38.487 -0.311 0.000 1.438 72 N HN 0.594 nan 8.380 nan 0.000 0.491 73 M N 0.844 120.179 119.600 -0.443 0.000 2.279 73 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 73 M C 2.033 178.220 176.300 -0.189 0.000 1.062 73 M CA 1.388 56.556 55.300 -0.220 0.000 1.099 73 M CB -0.951 31.614 32.600 -0.058 0.000 1.394 73 M HN 0.582 nan 8.290 nan 0.000 0.426 74 Q N 0.700 120.373 119.800 -0.213 0.000 2.226 74 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 74 Q C 1.553 177.492 176.000 -0.100 0.000 0.975 74 Q CA 1.805 57.532 55.803 -0.127 0.000 0.866 74 Q CB -0.777 27.894 28.738 -0.112 0.000 0.915 74 Q HN 0.678 nan 8.270 nan 0.000 0.440 75 E N 0.123 120.209 120.200 -0.190 0.000 2.077 75 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 75 E C 2.071 178.744 176.600 0.122 0.000 0.989 75 E CA 0.994 57.365 56.400 -0.049 0.000 0.800 75 E CB -0.030 29.620 29.700 -0.084 0.000 0.746 75 E HN 0.326 nan 8.360 nan 0.000 0.452 76 L N 1.475 122.832 121.223 0.222 0.000 2.027 76 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 76 L C 1.838 178.798 176.870 0.149 0.000 1.074 76 L CA 1.939 56.937 54.840 0.264 0.000 0.745 76 L CB -0.398 41.878 42.059 0.361 0.000 0.898 76 L HN 0.095 nan 8.230 nan 0.000 0.433 77 E N -0.432 119.821 120.200 0.088 0.000 2.077 77 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 77 E C 2.256 178.891 176.600 0.058 0.000 0.989 77 E CA 1.651 58.081 56.400 0.050 0.000 0.800 77 E CB -0.212 29.483 29.700 -0.009 0.000 0.746 77 E HN 0.547 nan 8.360 nan 0.000 0.452 78 I N 1.416 122.013 120.570 0.044 0.000 2.493 78 I HA -0.188 3.982 4.170 -0.000 0.000 0.254 78 I C 1.398 177.551 176.117 0.061 0.000 1.160 78 I CA 0.677 62.003 61.300 0.043 0.000 1.445 78 I CB -0.057 37.956 38.000 0.023 0.000 1.086 78 I HN 0.077 nan 8.210 nan 0.000 0.433 79 N N 1.034 119.781 118.700 0.078 0.000 2.276 79 N HA 0.182 4.922 4.740 -0.000 0.000 0.212 79 N C 0.019 175.585 175.510 0.093 0.000 1.127 79 N CA 0.094 53.193 53.050 0.081 0.000 0.834 79 N CB 0.468 39.008 38.487 0.090 0.000 1.014 79 N HN 0.285 nan 8.380 nan 0.000 0.491 80 L N 1.284 122.576 121.223 0.114 0.000 2.407 80 L HA 0.146 4.486 4.340 -0.000 0.000 0.282 80 L C 1.622 178.558 176.870 0.110 0.000 1.110 80 L CA -0.446 54.480 54.840 0.144 0.000 0.863 80 L CB 0.766 42.964 42.059 0.231 0.000 1.207 80 L HN 0.050 nan 8.230 nan 0.000 0.454 81 A N 2.676 125.525 122.820 0.049 0.000 1.933 81 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 81 A C 1.199 178.760 177.584 -0.039 0.000 1.175 81 A CA 1.385 53.407 52.037 -0.024 0.000 0.628 81 A CB 0.091 19.026 19.000 -0.109 0.000 0.814 81 A HN 0.639 nan 8.150 nan 0.000 0.444 82 S N -3.136 112.562 115.700 -0.004 0.000 2.661 82 S HA 0.666 5.136 4.470 -0.000 0.000 0.268 82 S C -1.655 173.017 174.600 0.120 0.000 1.162 82 S CA -0.179 58.004 58.200 -0.028 0.000 0.817 82 S CB 0.900 64.006 63.200 -0.157 0.000 1.141 82 S HN 1.146 nan 8.310 nan 0.000 0.477 83 F N -0.448 119.485 119.950 -0.030 0.000 2.719 83 F HA 0.897 5.424 4.527 -0.000 0.000 0.309 83 F C -0.870 174.912 175.800 -0.030 0.000 1.138 83 F CA -0.961 57.001 58.000 -0.064 0.000 0.943 83 F CB 0.871 39.898 39.000 0.044 0.000 1.304 83 F HN 0.706 nan 8.300 nan 0.000 0.445 84 A N 1.605 124.467 122.820 0.071 0.000 2.337 84 A HA 0.952 5.272 4.320 -0.000 0.000 0.329 84 A C 0.268 178.006 177.584 0.258 0.000 1.146 84 A CA -0.342 51.734 52.037 0.064 0.000 0.800 84 A CB 0.509 19.522 19.000 0.021 0.000 1.220 84 A HN 2.661 nan 8.150 nan 0.000 0.472 85 G N 0.741 109.670 108.800 0.215 0.000 2.661 85 G HA2 0.044 4.004 3.960 -0.000 0.000 0.685 85 G HA3 0.044 4.004 3.960 -0.000 0.000 0.685 85 G C -0.736 174.278 174.900 0.190 0.000 1.298 85 G CA -0.715 44.506 45.100 0.202 0.000 0.855 85 G HN 0.925 nan 8.290 nan 0.000 0.560 86 Q N -0.957 118.742 119.800 -0.168 0.000 2.256 86 Q HA 0.669 5.009 4.340 -0.000 0.000 0.232 86 Q C 0.264 176.126 176.000 -0.231 0.000 0.965 86 Q CA -0.219 55.407 55.803 -0.296 0.000 0.908 86 Q CB 1.727 29.985 28.738 -0.799 0.000 1.209 86 Q HN 0.555 nan 8.270 nan 0.000 0.489 87 I N 1.199 121.701 120.570 -0.113 0.000 2.465 87 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 87 I C -0.510 175.633 176.117 0.044 0.000 1.014 87 I CA -0.531 60.678 61.300 -0.152 0.000 1.093 87 I CB 1.907 39.676 38.000 -0.385 0.000 1.267 87 I HN 0.357 nan 8.210 nan 0.000 0.431 88 Q N 4.684 124.508 119.800 0.041 0.000 2.333 88 Q HA 0.819 5.159 4.340 -0.000 0.000 0.267 88 Q C -1.112 174.816 176.000 -0.120 0.000 1.012 88 Q CA -0.674 55.117 55.803 -0.020 0.000 0.824 88 Q CB 2.853 31.575 28.738 -0.027 0.000 1.290 88 Q HN 0.759 nan 8.270 nan 0.000 0.449 89 A N 2.426 125.180 122.820 -0.109 0.000 2.520 89 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 89 A C -1.600 175.937 177.584 -0.078 0.000 1.051 89 A CA -0.605 51.361 52.037 -0.119 0.000 0.690 89 A CB 1.452 20.358 19.000 -0.156 0.000 1.281 89 A HN 0.797 nan 8.150 nan 0.000 0.402 90 D N -0.382 119.979 120.400 -0.065 0.000 3.009 90 D HA 0.275 4.915 4.640 -0.000 0.000 0.318 90 D C 0.706 176.982 176.300 -0.040 0.000 1.273 90 D CA 0.121 54.092 54.000 -0.048 0.000 1.001 90 D CB -0.025 40.751 40.800 -0.040 0.000 1.411 90 D HN 0.371 nan 8.370 nan 0.000 0.577 91 E N -0.241 119.939 120.200 -0.033 0.000 2.338 91 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 91 E C -0.080 176.514 176.600 -0.011 0.000 1.007 91 E CA 1.060 57.442 56.400 -0.030 0.000 0.849 91 E CB -0.197 29.486 29.700 -0.029 0.000 0.774 91 E HN 0.439 nan 8.360 nan 0.000 0.506 92 D N 0.622 121.020 120.400 -0.004 0.000 2.392 92 D HA 0.059 4.698 4.640 -0.000 0.000 0.206 92 D C 0.673 176.989 176.300 0.027 0.000 1.046 92 D CA 0.459 54.468 54.000 0.015 0.000 0.865 92 D CB 0.599 41.402 40.800 0.005 0.000 0.969 92 D HN 0.447 nan 8.370 nan 0.000 0.509 93 Q N -0.526 119.280 119.800 0.009 0.000 2.776 93 Q HA 0.423 4.763 4.340 -0.000 0.000 0.289 93 Q C -1.723 174.255 176.000 -0.037 0.000 0.912 93 Q CA -0.778 55.029 55.803 0.008 0.000 0.789 93 Q CB 1.570 30.308 28.738 0.000 0.000 1.498 93 Q HN 0.009 nan 8.270 nan 0.000 0.408 94 I N 0.660 121.196 120.570 -0.057 0.000 2.569 94 I HA 0.598 4.768 4.170 -0.000 0.000 0.296 94 I C -1.293 174.702 176.117 -0.203 0.000 1.028 94 I CA -0.965 60.220 61.300 -0.192 0.000 1.082 94 I CB 1.811 39.638 38.000 -0.289 0.000 1.264 94 I HN 0.741 nan 8.210 nan 0.000 0.429 95 R N 6.824 127.167 120.500 -0.261 0.000 2.439 95 R HA 0.453 4.793 4.340 -0.000 0.000 0.310 95 R C -1.987 174.200 176.300 -0.189 0.000 0.955 95 R CA -0.502 55.527 56.100 -0.117 0.000 0.853 95 R CB 0.940 31.222 30.300 -0.030 0.000 1.171 95 R HN 0.461 nan 8.270 nan 0.000 0.449 96 F N 5.377 125.414 119.950 0.145 0.000 2.404 96 F HA 0.379 4.905 4.527 -0.000 0.000 0.345 96 F C -0.186 175.768 175.800 0.257 0.000 1.110 96 F CA -0.346 57.746 58.000 0.152 0.000 1.130 96 F CB 1.003 40.069 39.000 0.110 0.000 1.129 96 F HN 0.442 nan 8.300 nan 0.000 0.500 97 Y N 1.230 121.674 120.300 0.242 0.000 2.581 97 Y HA 0.585 5.134 4.550 -0.000 0.000 0.337 97 Y C -1.772 174.261 175.900 0.221 0.000 1.108 97 Y CA -2.385 55.835 58.100 0.200 0.000 1.033 97 Y CB 0.842 39.372 38.460 0.116 0.000 1.318 97 Y HN 0.478 nan 8.280 nan 0.000 0.459 98 F N 3.353 123.382 119.950 0.131 0.000 2.410 98 F HA 0.460 4.987 4.527 0.000 0.000 0.348 98 F C -0.601 175.270 175.800 0.118 0.000 1.106 98 F CA -0.090 57.942 58.000 0.054 0.000 1.163 98 F CB 0.808 39.853 39.000 0.075 0.000 1.129 98 F HN 0.679 nan 8.300 nan 0.000 0.516 99 D N 6.419 126.369 120.400 -0.750 0.000 2.471 99 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 99 D C 0.488 176.250 176.300 -0.897 0.000 1.116 99 D CA -0.322 53.374 54.000 -0.505 0.000 0.853 99 D CB 1.497 42.168 40.800 -0.216 0.000 1.123 99 D HN 0.638 nan 8.370 nan 0.000 0.540 100 K N 0.990 121.032 120.400 -0.597 0.000 1.980 100 K HA -0.212 4.108 4.320 -0.000 0.000 0.231 100 K C 1.751 178.231 176.600 -0.199 0.000 1.018 100 K CA 2.795 58.921 56.287 -0.267 0.000 1.063 100 K CB -0.212 32.330 32.500 0.070 0.000 0.731 100 K HN 0.599 nan 8.250 nan 0.000 0.456 101 T N -2.815 111.688 114.554 -0.085 0.000 2.914 101 T HA 0.363 4.712 4.350 -0.000 0.000 0.240 101 T C 1.040 175.694 174.700 -0.077 0.000 1.025 101 T CA 0.942 63.007 62.100 -0.058 0.000 1.198 101 T CB 0.070 68.929 68.868 -0.015 0.000 0.892 101 T HN 0.409 nan 8.240 nan 0.000 0.417 102 M N 0.000 119.567 119.600 -0.055 0.000 2.572 102 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 102 M CA 0.000 nan 55.300 nan 0.000 0.988 102 M CB 0.000 nan 32.600 nan 0.000 1.302 102 M HN 0.000 nan 8.290 nan 0.000 0.411