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 1j4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.849 176.870 -0.035 0.000 1.165 1 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 1 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 2 G N -0.064 108.722 108.800 -0.023 0.000 2.561 2 G HA2 -0.262 nan 3.960 nan 0.000 0.289 2 G HA3 -0.262 nan 3.960 nan 0.000 0.289 2 G C -0.516 174.436 174.900 0.087 0.000 1.169 2 G CA -0.109 45.020 45.100 0.048 0.000 0.980 2 G HN 0.350 8.616 8.290 -0.041 0.000 0.550 3 K N -1.196 119.261 120.400 0.095 0.000 3.281 3 K HA -0.302 nan 4.320 nan 0.000 0.295 3 K C 0.956 177.549 176.600 -0.010 0.000 1.233 3 K CA 0.329 56.625 56.287 0.015 0.000 0.866 3 K CB -0.954 31.548 32.500 0.003 0.000 1.265 3 K HN 0.457 8.778 8.250 0.119 0.000 0.482 4 F N -0.743 119.224 119.950 0.028 0.000 2.154 4 F HA -0.309 nan 4.527 nan 0.000 0.301 4 F C 0.981 176.808 175.800 0.045 0.000 1.087 4 F CA 1.810 59.830 58.000 0.033 0.000 1.274 4 F CB -1.446 37.574 39.000 0.033 0.000 1.009 4 F HN -0.319 8.192 8.300 0.409 0.034 0.485 5 S N -0.319 114.591 115.700 -1.317 0.000 2.419 5 S HA -0.323 nan 4.470 nan 0.000 0.235 5 S C 2.826 177.250 174.600 -0.294 0.000 1.019 5 S CA 2.490 60.157 58.200 -0.888 0.000 0.982 5 S CB -1.218 61.505 63.200 -0.795 0.000 0.789 5 S HN 0.026 7.356 8.310 -1.603 0.018 0.490 6 Q N 1.504 121.188 119.800 -0.193 0.000 2.224 6 Q HA -0.065 nan 4.340 nan 0.000 0.203 6 Q C 1.624 177.622 176.000 -0.004 0.000 0.970 6 Q CA 2.042 57.802 55.803 -0.072 0.000 0.865 6 Q CB 0.160 28.867 28.738 -0.050 0.000 0.922 6 Q HN -0.130 7.972 8.270 -0.227 0.032 0.445 7 T N -7.489 107.081 114.554 0.027 0.000 3.339 7 T HA 0.329 nan 4.350 nan 0.000 0.292 7 T C -1.694 173.111 174.700 0.174 0.000 1.012 7 T CA -0.916 61.240 62.100 0.094 0.000 0.937 7 T CB -0.158 68.753 68.868 0.072 0.000 1.164 7 T HN -0.224 7.987 8.240 0.003 0.030 0.509 8 c N 0.594 119.299 118.600 0.176 0.000 3.044 8 c HA 0.931 nan 4.570 nan 0.000 0.315 8 c C -1.944 172.303 174.090 0.262 0.000 1.320 8 c CA -1.396 55.072 56.329 0.231 0.000 1.582 8 c CB 3.786 46.454 42.510 0.263 0.000 2.039 8 c HN -0.597 7.693 8.230 0.099 0.000 0.466 9 Y N -1.650 118.713 120.300 0.104 0.000 2.670 9 Y HA 0.258 nan 4.550 nan 0.000 0.334 9 Y C -2.137 173.792 175.900 0.048 0.000 1.185 9 Y CA -1.809 56.322 58.100 0.052 0.000 1.053 9 Y CB 1.093 39.558 38.460 0.009 0.000 1.298 9 Y HN 0.886 9.117 8.280 -0.080 0.000 0.459 10 N N -2.715 116.071 118.700 0.144 0.000 2.735 10 N HA -0.349 nan 4.740 nan 0.000 0.248 10 N C -1.403 174.100 175.510 -0.013 0.000 1.083 10 N CA 0.813 53.881 53.050 0.030 0.000 0.703 10 N CB -1.554 36.873 38.487 -0.100 0.000 1.005 10 N HN 0.352 8.908 8.380 0.294 0.000 0.550 11 S N -2.642 113.092 115.700 0.057 0.000 2.580 11 S HA 0.281 nan 4.470 nan 0.000 0.274 11 S C -1.137 173.500 174.600 0.061 0.000 1.329 11 S CA 0.211 58.463 58.200 0.087 0.000 1.036 11 S CB 1.504 64.833 63.200 0.215 0.000 0.919 11 S HN -0.354 8.000 8.310 0.095 0.013 0.515 12 A N 3.523 126.367 122.820 0.039 0.000 2.604 12 A HA 0.424 nan 4.320 nan 0.000 0.295 12 A C -2.849 174.742 177.584 0.011 0.000 1.067 12 A CA -0.110 51.942 52.037 0.025 0.000 0.683 12 A CB 2.521 21.527 19.000 0.010 0.000 1.281 12 A HN 0.668 8.835 8.150 0.028 0.000 0.407 13 I N -0.109 120.467 120.570 0.010 0.000 2.465 13 I HA 0.471 nan 4.170 nan 0.000 0.291 13 I C -1.497 174.617 176.117 -0.005 0.000 1.014 13 I CA -0.808 60.490 61.300 -0.002 0.000 1.093 13 I CB 2.270 40.272 38.000 0.002 0.000 1.267 13 I HN 0.094 8.314 8.210 0.015 0.000 0.431 14 Q N 8.171 127.965 119.800 -0.011 0.000 2.303 14 Q HA 0.317 nan 4.340 nan 0.000 0.267 14 Q C -0.209 175.783 176.000 -0.013 0.000 1.011 14 Q CA -1.392 54.406 55.803 -0.010 0.000 0.740 14 Q CB 2.003 30.735 28.738 -0.009 0.000 1.250 14 Q HN 0.458 8.718 8.270 -0.016 0.000 0.458 15 G N 5.155 113.948 108.800 -0.012 0.000 2.574 15 G HA2 -0.500 nan 3.960 nan 0.000 0.301 15 G HA3 -0.500 nan 3.960 nan 0.000 0.301 15 G C 0.033 174.921 174.900 -0.019 0.000 1.166 15 G CA 1.455 46.547 45.100 -0.014 0.000 0.971 15 G HN 0.340 8.624 8.290 -0.010 0.000 0.542 16 S N 3.066 118.754 115.700 -0.020 0.000 2.539 16 S HA 0.192 nan 4.470 nan 0.000 0.221 16 S C -0.368 174.215 174.600 -0.027 0.000 0.987 16 S CA -0.121 58.064 58.200 -0.026 0.000 0.929 16 S CB 0.767 63.953 63.200 -0.024 0.000 0.832 16 S HN 0.301 8.601 8.310 -0.017 0.000 0.492 17 V N 3.576 123.474 119.914 -0.026 0.000 2.407 17 V HA 0.689 nan 4.120 nan 0.000 0.278 17 V C -1.741 174.330 176.094 -0.039 0.000 1.037 17 V CA -0.532 61.749 62.300 -0.032 0.000 0.900 17 V CB 0.527 32.334 31.823 -0.027 0.000 0.983 17 V HN -0.147 7.969 8.190 -0.022 0.061 0.459 18 L N 9.317 130.505 121.223 -0.059 0.000 2.295 18 L HA 0.743 nan 4.340 nan 0.000 0.285 18 L C -1.764 175.053 176.870 -0.088 0.000 1.035 18 L CA -1.052 53.740 54.840 -0.079 0.000 0.806 18 L CB 2.839 44.814 42.059 -0.139 0.000 1.214 18 L HN 0.513 8.705 8.230 -0.064 0.000 0.426 19 T N 9.367 123.882 114.554 -0.065 0.000 2.876 19 T HA 0.622 nan 4.350 nan 0.000 0.289 19 T C -2.428 172.240 174.700 -0.053 0.000 1.014 19 T CA -0.797 61.267 62.100 -0.062 0.000 0.986 19 T CB 2.794 71.635 68.868 -0.044 0.000 1.021 19 T HN 0.605 8.818 8.240 -0.044 0.000 0.458 20 S N 3.537 119.200 115.700 -0.062 0.000 2.565 20 S HA 0.646 nan 4.470 nan 0.000 0.269 20 S C -2.103 172.440 174.600 -0.096 0.000 1.153 20 S CA -0.076 58.095 58.200 -0.047 0.000 0.835 20 S CB 3.249 66.485 63.200 0.060 0.000 1.122 20 S HN 0.425 8.693 8.310 -0.069 0.000 0.462 21 T N 5.947 120.369 114.554 -0.221 0.000 2.756 21 T HA 0.666 nan 4.350 nan 0.000 0.290 21 T C -1.094 173.539 174.700 -0.112 0.000 0.985 21 T CA -0.340 61.588 62.100 -0.286 0.000 0.955 21 T CB 0.456 68.894 68.868 -0.715 0.000 0.930 21 T HN -0.097 7.972 8.240 -0.285 0.000 0.451 22 c N 6.884 125.537 118.600 0.087 0.000 2.529 22 c HA 0.722 nan 4.570 nan 0.000 0.329 22 c C -0.816 173.408 174.090 0.223 0.000 1.194 22 c CA -1.791 54.653 56.329 0.190 0.000 1.779 22 c CB 3.007 45.596 42.510 0.131 0.000 2.322 22 c HN 1.179 9.448 8.230 0.065 0.000 0.500 23 E N 2.002 122.296 120.200 0.156 0.000 2.360 23 E HA 0.044 nan 4.350 nan 0.000 0.269 23 E C -0.601 175.945 176.600 -0.091 0.000 1.022 23 E CA 0.755 57.087 56.400 -0.114 0.000 0.887 23 E CB 0.873 30.514 29.700 -0.100 0.000 0.990 23 E HN 0.290 8.768 8.360 0.196 0.000 0.426 24 R N 3.733 124.138 120.500 -0.158 0.000 2.549 24 R HA 0.245 nan 4.340 nan 0.000 0.267 24 R C 1.952 178.200 176.300 -0.086 0.000 1.045 24 R CA -0.584 55.465 56.100 -0.085 0.000 1.115 24 R CB 0.512 30.769 30.300 -0.072 0.000 1.121 24 R HN 0.222 8.322 8.270 -0.284 0.000 0.543 25 T N 2.604 117.127 114.554 -0.051 0.000 2.652 25 T HA -0.186 nan 4.350 nan 0.000 0.267 25 T C 0.909 175.579 174.700 -0.050 0.000 1.039 25 T CA 2.646 64.720 62.100 -0.043 0.000 1.153 25 T CB -0.217 68.635 68.868 -0.027 0.000 0.863 25 T HN 0.257 8.475 8.240 -0.038 0.000 0.428 26 N N 1.180 119.852 118.700 -0.047 0.000 2.567 26 N HA -0.067 nan 4.740 nan 0.000 0.195 26 N C -0.943 174.532 175.510 -0.059 0.000 1.242 26 N CA -0.106 52.918 53.050 -0.042 0.000 0.884 26 N CB 0.135 38.604 38.487 -0.030 0.000 1.007 26 N HN 0.086 8.441 8.380 -0.042 0.000 0.450 27 G N -2.730 106.013 108.800 -0.096 0.000 2.707 27 G HA2 -0.279 nan 3.960 nan 0.000 0.686 27 G HA3 -0.279 nan 3.960 nan 0.000 0.686 27 G C -1.375 173.416 174.900 -0.181 0.000 1.315 27 G CA -0.923 44.092 45.100 -0.142 0.000 0.832 27 G HN -0.449 7.551 8.290 -0.099 0.230 0.573 28 G N -1.905 106.729 108.800 -0.277 0.000 2.757 28 G HA2 -0.314 nan 3.960 nan 0.000 0.638 28 G HA3 -0.314 nan 3.960 nan 0.000 0.638 28 G C -2.750 171.882 174.900 -0.446 0.000 1.344 28 G CA -0.370 44.612 45.100 -0.197 0.000 0.855 28 G HN -0.005 8.097 8.290 -0.314 0.000 0.537 29 Y N -1.685 118.650 120.300 0.058 0.000 2.634 29 Y HA 0.699 nan 4.550 nan 0.000 0.340 29 Y C -0.808 175.109 175.900 0.027 0.000 1.058 29 Y CA -1.559 56.576 58.100 0.059 0.000 1.081 29 Y CB 3.152 41.675 38.460 0.104 0.000 1.295 29 Y HN -0.171 8.269 8.280 0.267 0.000 0.487 30 N N -1.787 117.021 118.700 0.181 0.000 2.324 30 N HA 0.336 nan 4.740 nan 0.000 0.285 30 N C -2.305 173.233 175.510 0.045 0.000 1.076 30 N CA -0.169 52.931 53.050 0.084 0.000 0.864 30 N CB 2.990 41.504 38.487 0.046 0.000 1.632 30 N HN 0.187 8.696 8.380 0.214 0.000 0.478 31 T N 5.155 119.714 114.554 0.010 0.000 2.795 31 T HA 0.540 nan 4.350 nan 0.000 0.282 31 T C -1.175 173.511 174.700 -0.024 0.000 0.980 31 T CA -0.307 61.776 62.100 -0.029 0.000 1.012 31 T CB 0.597 69.437 68.868 -0.046 0.000 0.936 31 T HN -0.027 8.223 8.240 0.017 0.000 0.457 32 S N 5.318 120.997 115.700 -0.035 0.000 2.638 32 S HA 0.462 nan 4.470 nan 0.000 0.274 32 S C -2.099 172.469 174.600 -0.053 0.000 1.157 32 S CA -0.678 57.499 58.200 -0.037 0.000 0.826 32 S CB 2.463 65.644 63.200 -0.032 0.000 1.139 32 S HN 0.378 8.662 8.310 -0.044 0.000 0.474 33 S N -0.095 115.573 115.700 -0.052 0.000 2.599 33 S HA 0.876 nan 4.470 nan 0.000 0.287 33 S C -1.676 172.885 174.600 -0.065 0.000 1.105 33 S CA -0.669 57.495 58.200 -0.061 0.000 0.899 33 S CB 2.691 65.864 63.200 -0.045 0.000 1.100 33 S HN 0.223 8.506 8.310 -0.044 0.000 0.482 34 I N 1.645 122.172 120.570 -0.072 0.000 2.610 34 I HA 0.357 nan 4.170 nan 0.000 0.289 34 I C -2.579 173.510 176.117 -0.047 0.000 1.163 34 I CA -0.826 60.436 61.300 -0.063 0.000 1.044 34 I CB 3.574 41.524 38.000 -0.083 0.000 1.251 34 I HN 0.706 8.869 8.210 -0.078 0.000 0.424 35 D N 8.453 128.835 120.400 -0.030 0.000 2.339 35 D HA 0.320 nan 4.640 nan 0.000 0.241 35 D C 0.560 176.856 176.300 -0.006 0.000 1.183 35 D CA -0.155 53.834 54.000 -0.019 0.000 0.859 35 D CB 0.070 40.861 40.800 -0.014 0.000 1.067 35 D HN 0.222 8.574 8.370 -0.030 0.000 0.484 36 L N 5.127 126.346 121.223 -0.008 0.000 2.552 36 L HA -0.225 nan 4.340 nan 0.000 0.227 36 L C 1.287 178.159 176.870 0.004 0.000 1.146 36 L CA 0.973 55.819 54.840 0.010 0.000 0.858 36 L CB -0.464 41.587 42.059 -0.014 0.000 0.969 36 L HN 0.729 8.947 8.230 -0.020 0.000 0.451 37 N N 0.787 119.483 118.700 -0.006 0.000 2.192 37 N HA -0.326 nan 4.740 nan 0.000 0.188 37 N C 1.380 176.889 175.510 -0.001 0.000 1.013 37 N CA 2.991 56.034 53.050 -0.012 0.000 0.863 37 N CB -0.130 38.348 38.487 -0.014 0.000 0.990 37 N HN 0.043 8.684 8.380 -0.008 -0.266 0.430 38 S N -3.601 112.111 115.700 0.020 0.000 2.593 38 S HA 0.084 nan 4.470 nan 0.000 0.217 38 S C 0.786 175.422 174.600 0.059 0.000 0.966 38 S CA 0.698 58.919 58.200 0.035 0.000 0.914 38 S CB 0.166 63.394 63.200 0.047 0.000 0.776 38 S HN 0.003 8.305 8.310 0.021 0.021 0.523 39 V N -6.758 113.208 119.914 0.086 0.000 3.502 39 V HA 0.475 nan 4.120 nan 0.000 0.288 39 V C -1.224 174.994 176.094 0.208 0.000 1.461 39 V CA -0.353 62.051 62.300 0.173 0.000 1.029 39 V CB 1.558 33.530 31.823 0.249 0.000 0.843 39 V HN -0.436 7.622 8.190 0.068 0.172 0.438 40 I N -0.031 120.572 120.570 0.056 0.000 2.608 40 I HA 0.568 nan 4.170 nan 0.000 0.295 40 I C -1.558 174.523 176.117 -0.060 0.000 1.049 40 I CA -0.971 60.286 61.300 -0.071 0.000 1.063 40 I CB 2.941 40.806 38.000 -0.224 0.000 1.248 40 I HN -0.459 7.772 8.210 0.034 0.000 0.424 41 E N 4.962 125.119 120.200 -0.071 0.000 2.393 41 E HA 0.364 nan 4.350 nan 0.000 0.273 41 E C -2.110 174.451 176.600 -0.064 0.000 0.918 41 E CA -2.196 54.171 56.400 -0.054 0.000 0.773 41 E CB 3.612 33.296 29.700 -0.027 0.000 1.275 41 E HN 0.838 9.142 8.360 -0.094 0.000 0.451 42 N N 1.690 120.360 118.700 -0.050 0.000 2.420 42 N HA 0.252 nan 4.740 nan 0.000 0.249 42 N C -0.474 175.018 175.510 -0.029 0.000 1.033 42 N CA -0.292 52.732 53.050 -0.044 0.000 0.944 42 N CB 0.228 38.693 38.487 -0.036 0.000 1.113 42 N HN 0.247 8.601 8.380 -0.044 0.000 0.502 43 V N 8.745 128.642 119.914 -0.028 0.000 2.293 43 V HA 0.100 nan 4.120 nan 0.000 0.275 43 V C -0.156 175.929 176.094 -0.014 0.000 1.021 43 V CA -1.240 61.050 62.300 -0.016 0.000 0.815 43 V CB -0.155 31.661 31.823 -0.011 0.000 1.025 43 V HN 0.522 8.690 8.190 -0.038 0.000 0.448 44 D N 9.070 129.465 120.400 -0.010 0.000 2.708 44 D HA -0.365 nan 4.640 nan 0.000 0.236 44 D C 0.400 176.694 176.300 -0.011 0.000 1.146 44 D CA 0.499 54.494 54.000 -0.008 0.000 0.662 44 D CB -0.770 40.027 40.800 -0.004 0.000 1.059 44 D HN 0.800 9.165 8.370 -0.008 0.000 0.428 45 G N -5.103 103.687 108.800 -0.016 0.000 2.175 45 G HA2 -0.466 nan 3.960 nan 0.000 0.244 45 G HA3 -0.466 nan 3.960 nan 0.000 0.244 45 G C -1.347 173.536 174.900 -0.027 0.000 0.982 45 G CA 0.070 45.159 45.100 -0.019 0.000 0.641 45 G HN 0.009 8.503 8.290 -0.017 -0.214 0.527 46 S N 0.674 116.355 115.700 -0.031 0.000 2.473 46 S HA 0.370 nan 4.470 nan 0.000 0.307 46 S C -0.985 173.576 174.600 -0.063 0.000 1.094 46 S CA -1.163 57.011 58.200 -0.042 0.000 1.070 46 S CB 1.030 64.210 63.200 -0.032 0.000 1.019 46 S HN -0.498 7.614 8.310 -0.027 0.182 0.480 47 L N 6.125 127.293 121.223 -0.091 0.000 2.360 47 L HA 0.352 nan 4.340 nan 0.000 0.276 47 L C -0.269 176.494 176.870 -0.178 0.000 1.121 47 L CA 0.607 55.362 54.840 -0.141 0.000 0.845 47 L CB 0.407 42.359 42.059 -0.178 0.000 1.143 47 L HN 0.468 8.647 8.230 -0.085 0.000 0.452 48 K N 2.124 122.422 120.400 -0.171 0.000 2.443 48 K HA 0.295 nan 4.320 nan 0.000 0.251 48 K C -1.250 175.259 176.600 -0.151 0.000 0.972 48 K CA -2.491 53.711 56.287 -0.143 0.000 0.833 48 K CB 3.506 35.988 32.500 -0.030 0.000 1.317 48 K HN 0.647 8.812 8.250 -0.143 0.000 0.441 49 W N 0.779 122.080 121.300 0.002 0.000 2.137 49 W HA 0.110 nan 4.660 nan 0.000 0.344 49 W C -0.291 176.226 176.519 -0.004 0.000 1.286 49 W CA 0.676 58.021 57.345 0.000 0.000 1.240 49 W CB 0.837 30.299 29.460 0.004 0.000 1.141 49 W HN 0.010 8.250 8.180 0.099 0.000 0.579 50 Q N 2.804 122.803 119.800 0.332 0.000 2.451 50 Q HA 0.456 nan 4.340 nan 0.000 0.281 50 Q C -1.990 174.096 176.000 0.145 0.000 1.099 50 Q CA -2.800 53.106 55.803 0.171 0.000 0.806 50 Q CB 2.666 31.465 28.738 0.102 0.000 1.419 50 Q HN 0.311 8.805 8.270 0.495 0.073 0.427 51 P HA -0.063 nan 4.420 nan 0.000 0.276 51 P C -1.896 175.436 177.300 0.053 0.000 1.264 51 P CA 0.254 63.385 63.100 0.050 0.000 0.815 51 P CB 0.427 32.147 31.700 0.033 0.000 1.121 52 S N -2.267 113.451 115.700 0.030 0.000 2.640 52 S HA 0.014 nan 4.470 nan 0.000 0.262 52 S C -0.553 174.072 174.600 0.042 0.000 1.232 52 S CA -0.285 57.931 58.200 0.026 0.000 0.988 52 S CB 0.900 64.101 63.200 0.001 0.000 1.034 52 S HN 0.300 8.620 8.310 0.017 0.000 0.569 53 N N 0.377 119.097 118.700 0.033 0.000 2.294 53 N HA -0.060 nan 4.740 nan 0.000 0.275 53 N C -0.602 174.967 175.510 0.100 0.000 1.291 53 N CA -0.433 52.651 53.050 0.057 0.000 0.933 53 N CB 0.204 38.691 38.487 -0.001 0.000 1.096 53 N HN 0.319 8.707 8.380 0.013 0.000 0.525 54 F N -3.566 116.381 119.950 -0.005 0.000 2.637 54 F HA 0.307 nan 4.527 nan 0.000 0.284 54 F C 0.379 176.187 175.800 0.013 0.000 1.105 54 F CA 0.914 58.913 58.000 -0.001 0.000 1.356 54 F CB 0.448 39.447 39.000 -0.003 0.000 1.096 54 F HN -0.181 8.195 8.300 0.127 0.000 0.616 55 I N -3.907 116.074 120.570 -0.982 0.000 3.001 55 I HA -0.036 nan 4.170 nan 0.000 0.268 55 I C 0.487 176.414 176.117 -0.316 0.000 1.267 55 I CA 2.283 63.078 61.300 -0.841 0.000 1.472 55 I CB -0.886 36.692 38.000 -0.703 0.000 1.089 55 I HN -0.368 7.388 8.210 -0.756 0.000 0.468 56 E N 1.599 121.685 120.200 -0.190 0.000 2.230 56 E HA -0.104 nan 4.350 nan 0.000 0.192 56 E C 0.344 176.921 176.600 -0.038 0.000 0.987 56 E CA 1.567 57.915 56.400 -0.086 0.000 0.841 56 E CB 0.007 29.672 29.700 -0.059 0.000 0.783 56 E HN 0.050 8.238 8.360 -0.190 0.058 0.481 57 T N -7.373 107.159 114.554 -0.036 0.000 3.040 57 T HA 0.295 nan 4.350 nan 0.000 0.266 57 T C -0.923 173.790 174.700 0.022 0.000 1.005 57 T CA -0.418 61.665 62.100 -0.029 0.000 0.906 57 T CB 0.690 69.522 68.868 -0.061 0.000 1.082 57 T HN -0.434 7.747 8.240 -0.057 0.025 0.531 58 c N 1.516 120.167 118.600 0.086 0.000 2.707 58 c HA 0.810 nan 4.570 nan 0.000 0.313 58 c C -0.999 173.198 174.090 0.178 0.000 1.209 58 c CA -1.121 55.336 56.329 0.214 0.000 1.635 58 c CB 3.014 45.690 42.510 0.276 0.000 2.206 58 c HN -0.519 7.701 8.230 -0.017 0.000 0.485 59 R N -0.118 120.522 120.500 0.232 0.000 2.869 59 R HA 0.268 nan 4.340 nan 0.000 0.263 59 R C -1.538 174.799 176.300 0.062 0.000 1.066 59 R CA -1.503 54.644 56.100 0.079 0.000 0.960 59 R CB 2.587 32.870 30.300 -0.028 0.000 1.221 59 R HN 0.952 9.313 8.270 0.328 0.106 0.474 60 N N -1.270 117.439 118.700 0.015 0.000 2.714 60 N HA -0.304 nan 4.740 nan 0.000 0.253 60 N C -1.890 173.657 175.510 0.063 0.000 1.024 60 N CA 0.598 53.661 53.050 0.021 0.000 0.726 60 N CB -1.248 37.237 38.487 -0.003 0.000 0.908 60 N HN 0.379 8.753 8.380 -0.010 0.000 0.542 61 T N -6.207 108.399 114.554 0.087 0.000 2.901 61 T HA 0.122 nan 4.350 nan 0.000 0.301 61 T C -0.610 174.143 174.700 0.087 0.000 1.012 61 T CA -0.417 61.763 62.100 0.133 0.000 1.135 61 T CB 0.412 69.406 68.868 0.210 0.000 0.936 61 T HN -0.351 7.929 8.240 0.067 0.000 0.539 62 Q N 1.540 121.386 119.800 0.078 0.000 2.418 62 Q HA 0.239 nan 4.340 nan 0.000 0.282 62 Q C -2.301 173.727 176.000 0.047 0.000 1.044 62 Q CA -1.294 54.541 55.803 0.053 0.000 0.813 62 Q CB 4.618 33.379 28.738 0.039 0.000 1.428 62 Q HN 0.696 9.018 8.270 0.087 0.000 0.402 63 L N 1.959 123.204 121.223 0.037 0.000 2.261 63 L HA 0.472 nan 4.340 nan 0.000 0.289 63 L C -1.703 175.181 176.870 0.023 0.000 1.059 63 L CA -1.054 53.803 54.840 0.029 0.000 0.816 63 L CB 0.523 42.598 42.059 0.027 0.000 1.191 63 L HN 0.210 8.461 8.230 0.034 0.000 0.431 64 A N 7.414 130.246 122.820 0.021 0.000 2.252 64 A HA 0.423 nan 4.320 nan 0.000 0.309 64 A C -0.772 176.820 177.584 0.013 0.000 1.285 64 A CA -1.067 50.980 52.037 0.017 0.000 0.900 64 A CB 0.922 19.932 19.000 0.017 0.000 1.157 64 A HN 0.992 9.041 8.150 0.021 0.114 0.536 65 G N 2.475 111.282 108.800 0.011 0.000 2.528 65 G HA2 -0.409 nan 3.960 nan 0.000 0.262 65 G HA3 -0.409 nan 3.960 nan 0.000 0.262 65 G C 0.255 175.160 174.900 0.009 0.000 1.200 65 G CA 0.984 46.089 45.100 0.009 0.000 0.951 65 G HN 0.264 8.561 8.290 0.011 0.000 0.566 66 S N 0.700 116.404 115.700 0.007 0.000 2.511 66 S HA 0.162 nan 4.470 nan 0.000 0.214 66 S C 0.744 175.348 174.600 0.008 0.000 0.997 66 S CA 0.284 58.488 58.200 0.007 0.000 0.908 66 S CB 0.468 63.670 63.200 0.004 0.000 0.803 66 S HN 0.608 8.921 8.310 0.005 0.000 0.504 67 S N -1.102 114.602 115.700 0.007 0.000 2.874 67 S HA 0.094 nan 4.470 nan 0.000 0.257 67 S C -1.698 172.907 174.600 0.009 0.000 0.975 67 S CA 0.614 58.819 58.200 0.008 0.000 1.326 67 S CB 1.113 64.315 63.200 0.004 0.000 1.215 67 S HN -0.252 8.062 8.310 0.007 0.000 0.679 68 E N 2.964 123.170 120.200 0.009 0.000 2.200 68 E HA 0.527 nan 4.350 nan 0.000 0.283 68 E C -2.395 174.212 176.600 0.012 0.000 1.015 68 E CA -0.914 55.491 56.400 0.009 0.000 0.819 68 E CB 2.100 31.806 29.700 0.009 0.000 1.081 68 E HN -0.516 7.849 8.360 0.010 0.000 0.397 69 L N 7.730 128.956 121.223 0.004 0.000 2.257 69 L HA 0.696 nan 4.340 nan 0.000 0.290 69 L C -2.291 174.587 176.870 0.014 0.000 1.044 69 L CA -1.180 53.663 54.840 0.005 0.000 0.810 69 L CB 1.694 43.733 42.059 -0.033 0.000 1.193 69 L HN 0.606 8.835 8.230 -0.002 0.000 0.425 70 A N 6.141 128.983 122.820 0.037 0.000 2.355 70 A HA 1.033 nan 4.320 nan 0.000 0.324 70 A C -2.544 175.088 177.584 0.080 0.000 1.117 70 A CA -2.033 50.033 52.037 0.048 0.000 0.785 70 A CB 3.347 22.371 19.000 0.040 0.000 1.254 70 A HN 1.128 9.303 8.150 0.043 0.000 0.453 71 A N 0.792 123.669 122.820 0.094 0.000 2.540 71 A HA 0.601 nan 4.320 nan 0.000 0.291 71 A C -2.858 174.811 177.584 0.141 0.000 1.083 71 A CA 0.229 52.347 52.037 0.135 0.000 0.650 71 A CB 3.286 22.415 19.000 0.215 0.000 1.292 71 A HN 0.614 8.810 8.150 0.078 0.000 0.435 72 E N -1.264 119.045 120.200 0.182 0.000 2.129 72 E HA 0.716 nan 4.350 nan 0.000 0.268 72 E C -1.404 175.441 176.600 0.407 0.000 0.900 72 E CA -1.399 55.154 56.400 0.255 0.000 0.755 72 E CB 2.052 31.871 29.700 0.199 0.000 1.117 72 E HN -0.122 8.345 8.360 0.177 0.000 0.410 73 c N 4.749 123.505 118.600 0.260 0.000 2.493 73 c HA 0.744 nan 4.570 nan 0.000 0.326 73 c C -0.769 173.181 174.090 -0.233 0.000 1.200 73 c CA -1.773 54.603 56.329 0.078 0.000 1.739 73 c CB 2.934 45.486 42.510 0.069 0.000 2.300 73 c HN 0.886 9.232 8.230 0.193 0.000 0.500 74 K N 2.736 122.793 120.400 -0.572 0.000 2.298 74 K HA 0.212 nan 4.320 nan 0.000 0.280 74 K C -0.083 176.347 176.600 -0.282 0.000 1.032 74 K CA 0.797 56.684 56.287 -0.667 0.000 0.958 74 K CB 0.603 32.664 32.500 -0.730 0.000 0.978 74 K HN 0.441 8.409 8.250 -0.470 0.000 0.472 75 T N 3.123 117.553 114.554 -0.207 0.000 2.810 75 T HA 0.330 nan 4.350 nan 0.000 0.277 75 T C 1.612 176.254 174.700 -0.098 0.000 0.973 75 T CA -1.784 60.251 62.100 -0.109 0.000 0.949 75 T CB 1.162 69.990 68.868 -0.067 0.000 1.075 75 T HN 0.491 8.486 8.240 -0.233 0.106 0.537 76 R N -0.464 119.999 120.500 -0.062 0.000 2.152 76 R HA -0.189 nan 4.340 nan 0.000 0.232 76 R C 1.024 177.295 176.300 -0.049 0.000 1.117 76 R CA 2.367 58.437 56.100 -0.050 0.000 0.981 76 R CB -0.967 29.313 30.300 -0.033 0.000 0.870 76 R HN 0.721 8.961 8.270 -0.050 0.000 0.451 77 A N -1.963 120.829 122.820 -0.046 0.000 2.259 77 A HA -0.013 nan 4.320 nan 0.000 0.208 77 A C -0.768 176.791 177.584 -0.043 0.000 1.201 77 A CA 0.052 52.068 52.037 -0.035 0.000 0.824 77 A CB -0.098 18.889 19.000 -0.023 0.000 0.838 77 A HN -0.528 7.565 8.150 -0.047 0.028 0.485 78 Q N -6.841 112.914 119.800 -0.076 0.000 2.503 78 Q HA -0.504 nan 4.340 nan 0.000 0.267 78 Q C -1.063 174.883 176.000 -0.089 0.000 1.030 78 Q CA 1.153 56.898 55.803 -0.097 0.000 1.041 78 Q CB -3.123 25.587 28.738 -0.046 0.000 1.406 78 Q HN -0.021 7.977 8.270 -0.088 0.219 0.524 79 Q N -2.502 117.242 119.800 -0.093 0.000 2.309 79 Q HA 0.241 nan 4.340 nan 0.000 0.264 79 Q C -1.266 174.693 176.000 -0.069 0.000 1.008 79 Q CA -1.760 54.036 55.803 -0.011 0.000 0.853 79 Q CB 2.805 31.557 28.738 0.023 0.000 1.314 79 Q HN -0.756 7.424 8.270 -0.101 0.029 0.448 80 F N 1.950 121.905 119.950 0.009 0.000 2.427 80 F HA 0.406 nan 4.527 nan 0.000 0.352 80 F C -0.029 175.779 175.800 0.014 0.000 1.100 80 F CA 0.818 58.826 58.000 0.013 0.000 1.191 80 F CB 0.502 39.509 39.000 0.012 0.000 1.128 80 F HN -0.037 8.504 8.300 0.402 0.000 0.533 81 V N -0.586 119.427 119.914 0.165 0.000 3.040 81 V HA 0.522 nan 4.120 nan 0.000 0.312 81 V C -2.043 174.119 176.094 0.114 0.000 1.115 81 V CA -2.783 59.582 62.300 0.108 0.000 0.998 81 V CB 3.742 35.597 31.823 0.052 0.000 1.042 81 V HN 0.570 8.836 8.190 0.127 0.000 0.433 82 S N 0.976 116.726 115.700 0.083 0.000 2.545 82 S HA 0.607 nan 4.470 nan 0.000 0.275 82 S C -1.040 173.595 174.600 0.058 0.000 1.299 82 S CA 0.341 58.585 58.200 0.074 0.000 1.048 82 S CB 0.277 63.509 63.200 0.054 0.000 0.938 82 S HN 0.030 8.382 8.310 0.069 0.000 0.496 83 T N 6.332 120.922 114.554 0.060 0.000 2.868 83 T HA 0.454 nan 4.350 nan 0.000 0.306 83 T C -2.780 171.943 174.700 0.038 0.000 1.224 83 T CA -0.297 61.829 62.100 0.044 0.000 1.012 83 T CB 1.814 70.708 68.868 0.043 0.000 1.221 83 T HN 0.498 8.782 8.240 0.073 0.000 0.499 84 K N 1.926 122.338 120.400 0.022 0.000 2.555 84 K HA 0.906 nan 4.320 nan 0.000 0.279 84 K C -2.181 174.419 176.600 0.001 0.000 0.986 84 K CA -1.443 54.851 56.287 0.013 0.000 0.880 84 K CB 3.823 36.332 32.500 0.017 0.000 1.474 84 K HN 0.146 8.406 8.250 0.018 0.000 0.433 85 I N -0.413 120.152 120.570 -0.008 0.000 2.692 85 I HA 0.226 nan 4.170 nan 0.000 0.293 85 I C -2.584 173.533 176.117 -0.001 0.000 1.200 85 I CA -0.849 60.447 61.300 -0.008 0.000 1.036 85 I CB 4.200 42.182 38.000 -0.029 0.000 1.258 85 I HN 0.532 8.737 8.210 -0.008 0.000 0.421 86 N N 7.611 126.316 118.700 0.008 0.000 2.402 86 N HA 0.209 nan 4.740 nan 0.000 0.252 86 N C 1.397 176.918 175.510 0.018 0.000 1.118 86 N CA -0.458 52.596 53.050 0.007 0.000 0.945 86 N CB -0.272 38.215 38.487 0.000 0.000 1.147 86 N HN 0.643 9.029 8.380 0.011 0.000 0.495 87 L N 6.067 127.300 121.223 0.017 0.000 2.265 87 L HA -0.362 nan 4.340 nan 0.000 0.215 87 L C 0.963 177.850 176.870 0.029 0.000 1.117 87 L CA 2.627 57.487 54.840 0.034 0.000 0.782 87 L CB -0.407 41.668 42.059 0.028 0.000 0.914 87 L HN 0.754 8.991 8.230 0.011 0.000 0.441 88 D N -0.422 119.980 120.400 0.002 0.000 2.350 88 D HA -0.217 nan 4.640 nan 0.000 0.216 88 D C 1.341 177.604 176.300 -0.061 0.000 0.968 88 D CA 2.672 56.659 54.000 -0.021 0.000 0.894 88 D CB -0.735 40.050 40.800 -0.025 0.000 0.909 88 D HN -0.185 8.448 8.370 0.001 -0.263 0.520 89 D N -1.483 118.881 120.400 -0.061 0.000 2.117 89 D HA -0.162 nan 4.640 nan 0.000 0.197 89 D C 1.026 177.077 176.300 -0.414 0.000 0.987 89 D CA 2.483 56.372 54.000 -0.185 0.000 0.829 89 D CB 0.281 41.036 40.800 -0.075 0.000 0.961 89 D HN -0.307 7.877 8.370 -0.013 0.177 0.460 90 H N -5.773 113.274 119.070 -0.038 0.000 3.398 90 H HA 0.237 nan 4.556 nan 0.000 0.260 90 H C -1.034 174.228 175.328 -0.109 0.000 1.189 90 H CA -0.089 55.887 56.048 -0.121 0.000 1.145 90 H CB 3.356 33.062 29.762 -0.095 0.000 1.599 90 H HN -0.752 7.572 8.280 0.074 0.000 0.615 91 I N 0.867 121.478 120.570 0.068 0.000 2.312 91 I HA 0.191 nan 4.170 nan 0.000 0.290 91 I C -1.069 175.054 176.117 0.010 0.000 1.008 91 I CA -2.116 59.221 61.300 0.061 0.000 1.226 91 I CB -1.234 36.814 38.000 0.080 0.000 1.371 91 I HN -0.338 7.908 8.210 0.059 0.000 0.468 92 A N 8.621 131.440 122.820 -0.001 0.000 2.350 92 A HA 0.404 nan 4.320 nan 0.000 0.318 92 A C -2.159 175.426 177.584 0.000 0.000 1.132 92 A CA -1.700 50.328 52.037 -0.013 0.000 0.811 92 A CB 3.442 22.422 19.000 -0.033 0.000 1.313 92 A HN 0.770 8.924 8.150 0.006 0.000 0.454 93 N N 0.323 119.021 118.700 -0.004 0.000 2.527 93 N HA 0.251 nan 4.740 nan 0.000 0.236 93 N C -0.895 174.615 175.510 -0.001 0.000 0.999 93 N CA -0.983 52.068 53.050 0.001 0.000 0.935 93 N CB 0.061 38.548 38.487 0.000 0.000 1.132 93 N HN 0.250 8.625 8.380 -0.010 0.000 0.511 94 I N 8.012 128.584 120.570 0.002 0.000 2.310 94 I HA 0.023 nan 4.170 nan 0.000 0.287 94 I C -0.114 176.005 176.117 0.003 0.000 1.073 94 I CA -1.895 59.405 61.300 0.001 0.000 1.216 94 I CB -1.802 36.199 38.000 0.003 0.000 1.415 94 I HN 0.556 8.771 8.210 0.007 0.000 0.480 95 D N 9.406 129.806 120.400 0.001 0.000 2.686 95 D HA -0.365 nan 4.640 nan 0.000 0.235 95 D C 0.320 176.623 176.300 0.004 0.000 1.160 95 D CA 0.686 54.687 54.000 0.002 0.000 0.645 95 D CB -0.709 40.092 40.800 0.002 0.000 1.039 95 D HN 0.695 9.064 8.370 -0.001 0.000 0.423 96 G N -4.879 103.923 108.800 0.004 0.000 2.175 96 G HA2 -0.440 nan 3.960 nan 0.000 0.244 96 G HA3 -0.440 nan 3.960 nan 0.000 0.244 96 G C -0.945 173.960 174.900 0.009 0.000 0.982 96 G CA 0.031 45.135 45.100 0.006 0.000 0.641 96 G HN 0.138 8.689 8.290 0.003 -0.259 0.527 97 T N 3.193 117.754 114.554 0.011 0.000 2.824 97 T HA 0.304 nan 4.350 nan 0.000 0.282 97 T C -1.074 173.638 174.700 0.019 0.000 0.993 97 T CA -0.558 61.551 62.100 0.015 0.000 0.967 97 T CB 1.997 70.874 68.868 0.016 0.000 0.960 97 T HN -0.480 7.587 8.240 0.009 0.178 0.441 98 L N 4.766 126.004 121.223 0.025 0.000 2.410 98 L HA 0.273 nan 4.340 nan 0.000 0.273 98 L C -0.527 176.370 176.870 0.046 0.000 1.144 98 L CA 0.577 55.437 54.840 0.033 0.000 0.863 98 L CB -0.021 42.060 42.059 0.037 0.000 1.140 98 L HN 0.440 8.684 8.230 0.024 0.000 0.463 99 K N 2.739 123.169 120.400 0.051 0.000 2.498 99 K HA 0.377 nan 4.320 nan 0.000 0.254 99 K C -2.007 174.651 176.600 0.096 0.000 0.933 99 K CA -1.555 54.775 56.287 0.072 0.000 0.806 99 K CB 4.262 36.790 32.500 0.046 0.000 1.301 99 K HN 0.388 8.662 8.250 0.039 0.000 0.432 100 Y N 3.635 123.948 120.300 0.023 0.000 2.309 100 Y HA 0.212 nan 4.550 nan 0.000 0.327 100 Y C -0.956 174.970 175.900 0.043 0.000 1.172 100 Y CA 0.310 58.431 58.100 0.034 0.000 1.280 100 Y CB 0.891 39.357 38.460 0.011 0.000 1.234 100 Y HN 0.185 8.609 8.280 0.240 0.000 0.512 101 E N 0.000 119.684 120.200 -0.860 0.000 2.725 101 E HA 0.000 nan 4.350 nan 0.000 0.291 101 E CA 0.000 56.059 56.400 -0.568 0.000 0.976 101 E CB 0.000 29.570 29.700 -0.217 0.000 0.812 101 E HN 0.000 7.770 8.360 -0.983 0.000 0.440