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 1g31_1_D DATA FIRST_RESID 5 DATA SEQUENCE QQLPIRAVGE YVILVSEPAQ AGDEEVTESG LIIGKRVQGE VPELCVVHSV DATA SEQUENCE GPDVPEGFCE VGDLTSLPVG QIRNVPHPFV ALGLKQPKEI KQKFVTCHYK DATA SEQUENCE AIPCLYK 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.099 176.000 0.164 0.000 1.003 5 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 5 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 6 Q N 1.906 121.736 119.800 0.050 0.000 2.307 6 Q HA 0.429 4.769 4.340 0.000 0.000 0.261 6 Q C -0.478 175.611 176.000 0.149 0.000 1.051 6 Q CA 0.455 56.288 55.803 0.050 0.000 0.911 6 Q CB 1.236 29.937 28.738 -0.061 0.000 1.227 6 Q HN 0.282 nan 8.270 nan 0.000 0.418 7 L N 4.247 125.600 121.223 0.217 0.000 2.492 7 L HA 0.407 4.747 4.340 0.000 0.000 0.263 7 L C -1.476 175.410 176.870 0.027 0.000 1.062 7 L CA -1.729 53.150 54.840 0.064 0.000 0.817 7 L CB 0.579 42.545 42.059 -0.154 0.000 1.441 7 L HN 0.448 nan 8.230 nan 0.000 0.493 8 P HA 0.124 nan 4.420 nan 0.000 0.237 8 P C -0.676 176.574 177.300 -0.083 0.000 1.723 8 P CA 0.648 63.740 63.100 -0.014 0.000 0.882 8 P CB -0.139 31.577 31.700 0.026 0.000 1.810 9 I N 1.305 121.810 120.570 -0.108 0.000 2.466 9 I HA 0.432 4.602 4.170 0.000 0.000 0.289 9 I C -0.818 175.279 176.117 -0.033 0.000 1.026 9 I CA -1.301 59.900 61.300 -0.165 0.000 1.078 9 I CB 1.762 39.501 38.000 -0.434 0.000 1.249 9 I HN -0.048 nan 8.210 nan 0.000 0.429 10 R N 6.101 126.587 120.500 -0.022 0.000 2.750 10 R HA 0.866 5.206 4.340 0.000 0.000 0.281 10 R C -1.133 175.180 176.300 0.021 0.000 0.972 10 R CA -0.847 55.272 56.100 0.031 0.000 0.912 10 R CB 1.594 31.908 30.300 0.024 0.000 1.187 10 R HN 0.517 nan 8.270 nan 0.000 0.464 11 A N 1.969 124.823 122.820 0.058 0.000 2.327 11 A HA 0.576 4.896 4.320 0.000 0.000 0.283 11 A C 0.282 177.902 177.584 0.061 0.000 1.127 11 A CA -0.584 51.493 52.037 0.067 0.000 0.810 11 A CB 0.669 19.735 19.000 0.109 0.000 1.066 11 A HN 0.700 nan 8.150 nan 0.000 0.492 12 V N 0.174 120.132 119.914 0.074 0.000 3.103 12 V HA 0.952 5.072 4.120 0.000 0.000 0.318 12 V C 0.931 177.116 176.094 0.152 0.000 1.114 12 V CA 0.016 62.362 62.300 0.077 0.000 1.020 12 V CB 0.500 32.350 31.823 0.044 0.000 1.085 12 V HN 2.582 nan 8.190 nan 0.000 0.446 13 G N 1.674 110.537 108.800 0.105 0.000 2.614 13 G HA2 -0.290 3.670 3.960 0.000 0.000 0.303 13 G HA3 -0.290 3.670 3.960 0.000 0.000 0.303 13 G C 0.319 175.239 174.900 0.032 0.000 1.270 13 G CA 0.863 46.026 45.100 0.104 0.000 0.988 13 G HN 1.077 nan 8.290 nan 0.000 0.551 14 E N 0.149 120.332 120.200 -0.030 0.000 2.403 14 E HA 0.305 4.655 4.350 0.000 0.000 0.188 14 E C -0.024 176.334 176.600 -0.404 0.000 1.056 14 E CA -0.221 56.044 56.400 -0.226 0.000 0.892 14 E CB 0.143 29.722 29.700 -0.201 0.000 1.049 14 E HN 0.410 nan 8.360 nan 0.000 0.465 15 Y N -0.121 120.126 120.300 -0.088 0.000 2.334 15 Y HA 0.331 4.881 4.550 -0.000 0.000 0.325 15 Y C 0.383 176.269 175.900 -0.023 0.000 1.308 15 Y CA -0.710 57.358 58.100 -0.052 0.000 1.389 15 Y CB 0.962 39.424 38.460 0.003 0.000 1.328 15 Y HN -0.298 nan 8.280 nan 0.000 0.532 16 V N 2.799 122.838 119.914 0.208 0.000 2.808 16 V HA 0.364 4.484 4.120 0.000 0.000 0.308 16 V C -0.713 175.487 176.094 0.176 0.000 1.099 16 V CA -1.004 61.392 62.300 0.160 0.000 0.920 16 V CB 2.038 33.950 31.823 0.148 0.000 1.014 16 V HN 0.520 nan 8.190 nan 0.000 0.425 17 I N 5.398 126.069 120.570 0.169 0.000 2.354 17 I HA 0.476 4.646 4.170 0.000 0.000 0.292 17 I C -0.799 175.427 176.117 0.181 0.000 0.989 17 I CA -0.435 60.967 61.300 0.170 0.000 1.188 17 I CB 1.456 39.556 38.000 0.166 0.000 1.342 17 I HN 0.269 nan 8.210 nan 0.000 0.457 18 L N 6.503 127.802 121.223 0.126 0.000 2.256 18 L HA 0.661 5.001 4.340 0.000 0.000 0.261 18 L C -0.417 176.406 176.870 -0.077 0.000 1.022 18 L CA -1.041 53.840 54.840 0.067 0.000 0.828 18 L CB 2.001 44.096 42.059 0.060 0.000 1.374 18 L HN 0.175 nan 8.230 nan 0.000 0.436 19 V N 0.077 119.897 119.914 -0.157 0.000 2.483 19 V HA 0.328 4.448 4.120 0.000 0.000 0.297 19 V C 0.229 176.216 176.094 -0.179 0.000 1.027 19 V CA -0.561 61.524 62.300 -0.359 0.000 0.855 19 V CB 1.854 33.374 31.823 -0.505 0.000 0.995 19 V HN 0.826 nan 8.190 nan 0.000 0.424 20 S N 3.677 119.287 115.700 -0.151 0.000 2.560 20 S HA 0.171 4.641 4.470 0.000 0.000 0.284 20 S C 0.140 174.697 174.600 -0.072 0.000 1.327 20 S CA -0.320 57.834 58.200 -0.076 0.000 1.055 20 S CB 0.353 63.524 63.200 -0.049 0.000 0.868 20 S HN 0.672 nan 8.310 nan 0.000 0.506 21 E N 2.738 122.911 120.200 -0.046 0.000 2.331 21 E HA 0.165 4.515 4.350 0.000 0.000 0.272 21 E C -1.510 175.069 176.600 -0.034 0.000 1.036 21 E CA -2.187 54.188 56.400 -0.041 0.000 0.864 21 E CB 0.231 29.909 29.700 -0.037 0.000 1.035 21 E HN 0.279 nan 8.360 nan 0.000 0.408 22 P HA -0.161 nan 4.420 nan 0.000 0.216 22 P C -0.289 176.999 177.300 -0.021 0.000 1.157 22 P CA 1.602 64.688 63.100 -0.024 0.000 0.880 22 P CB 0.302 31.989 31.700 -0.021 0.000 0.791 23 A N -0.526 122.279 122.820 -0.025 0.000 2.305 23 A HA 0.520 4.840 4.320 0.000 0.000 0.322 23 A C 0.078 177.646 177.584 -0.026 0.000 1.187 23 A CA -0.228 51.795 52.037 -0.024 0.000 0.825 23 A CB 0.691 19.675 19.000 -0.026 0.000 1.164 23 A HN -0.074 nan 8.150 nan 0.000 0.498 24 Q N 0.041 119.829 119.800 -0.020 0.000 2.943 24 Q HA 0.533 4.873 4.340 0.000 0.000 0.328 24 Q C 1.001 176.993 176.000 -0.014 0.000 0.934 24 Q CA -0.097 55.695 55.803 -0.017 0.000 0.782 24 Q CB 1.267 29.999 28.738 -0.010 0.000 1.470 24 Q HN 0.828 nan 8.270 nan 0.000 0.503 25 A N 0.209 123.024 122.820 -0.009 0.000 2.131 25 A HA -0.075 4.245 4.320 0.000 0.000 0.220 25 A C 1.605 179.187 177.584 -0.004 0.000 1.158 25 A CA 1.949 53.983 52.037 -0.006 0.000 0.665 25 A CB -1.070 17.930 19.000 -0.001 0.000 0.795 25 A HN 0.746 nan 8.150 nan 0.000 0.460 26 G N -0.474 108.323 108.800 -0.004 0.000 2.601 26 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 26 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 26 G C 0.778 175.676 174.900 -0.004 0.000 1.132 26 G CA 1.139 46.238 45.100 -0.003 0.000 0.761 26 G HN 0.528 nan 8.290 nan 0.000 0.550 27 D N 0.473 120.870 120.400 -0.006 0.000 2.201 27 D HA 0.007 4.647 4.640 0.000 0.000 0.209 27 D C 1.394 177.691 176.300 -0.005 0.000 0.961 27 D CA 0.374 54.370 54.000 -0.006 0.000 0.861 27 D CB -0.095 40.700 40.800 -0.009 0.000 0.997 27 D HN 0.391 nan 8.370 nan 0.000 0.486 28 E N 1.427 121.624 120.200 -0.004 0.000 2.323 28 E HA -0.000 4.350 4.350 0.000 0.000 0.313 28 E C 0.013 176.612 176.600 -0.002 0.000 1.236 28 E CA -0.014 56.384 56.400 -0.003 0.000 1.333 28 E CB -0.231 29.467 29.700 -0.003 0.000 1.138 28 E HN 0.288 nan 8.360 nan 0.000 0.492 29 E N 1.200 121.399 120.200 -0.001 0.000 2.296 29 E HA -0.008 4.342 4.350 0.000 0.000 0.196 29 E C 0.718 177.318 176.600 -0.000 0.000 1.143 29 E CA -0.135 56.264 56.400 -0.001 0.000 1.145 29 E CB 0.207 29.907 29.700 -0.001 0.000 1.215 29 E HN 0.215 nan 8.360 nan 0.000 0.447 30 V N 0.072 119.986 119.914 -0.000 0.000 2.970 30 V HA -0.096 4.024 4.120 0.000 0.000 0.260 30 V C 0.975 177.069 176.094 0.000 0.000 1.100 30 V CA 0.926 63.226 62.300 -0.000 0.000 1.122 30 V CB -0.386 31.437 31.823 -0.000 0.000 0.721 30 V HN 0.272 nan 8.190 nan 0.000 0.483 31 T N 1.759 116.314 114.554 0.001 0.000 2.902 31 T HA 0.037 4.387 4.350 0.000 0.000 0.301 31 T C 0.343 175.044 174.700 0.001 0.000 1.012 31 T CA 0.022 62.123 62.100 0.001 0.000 1.151 31 T CB 0.272 69.141 68.868 0.002 0.000 0.946 31 T HN 0.610 nan 8.240 nan 0.000 0.542 32 E N 3.005 123.206 120.200 0.001 0.000 2.966 32 E HA -0.067 4.283 4.350 0.000 0.000 0.254 32 E C -0.207 176.394 176.600 0.001 0.000 0.923 32 E CA -0.048 56.353 56.400 0.001 0.000 0.960 32 E CB 0.343 30.044 29.700 0.001 0.000 0.901 32 E HN 0.548 nan 8.360 nan 0.000 0.525 33 S N 2.742 118.443 115.700 0.001 0.000 2.579 33 S HA 0.339 4.809 4.470 0.000 0.000 0.275 33 S C 1.029 175.630 174.600 0.002 0.000 1.345 33 S CA 0.206 58.407 58.200 0.001 0.000 1.031 33 S CB 1.215 64.416 63.200 0.001 0.000 0.892 33 S HN 0.885 nan 8.310 nan 0.000 0.529 34 G N 0.841 109.642 108.800 0.002 0.000 2.159 34 G HA2 -0.206 3.754 3.960 0.000 0.000 0.256 34 G HA3 -0.206 3.754 3.960 0.000 0.000 0.256 34 G C -0.083 174.818 174.900 0.002 0.000 0.977 34 G CA -0.180 44.921 45.100 0.002 0.000 0.652 34 G HN 0.543 nan 8.290 nan 0.000 0.531 35 L N 0.792 122.016 121.223 0.002 0.000 2.312 35 L HA 0.543 4.883 4.340 0.000 0.000 0.281 35 L C 0.941 177.812 176.870 0.003 0.000 1.070 35 L CA -0.908 53.933 54.840 0.002 0.000 0.805 35 L CB 1.319 43.380 42.059 0.002 0.000 1.174 35 L HN 0.025 nan 8.230 nan 0.000 0.434 36 I N 3.744 124.315 120.570 0.003 0.000 2.396 36 I HA 0.126 4.296 4.170 0.000 0.000 0.289 36 I C -0.246 175.873 176.117 0.003 0.000 1.056 36 I CA -0.297 61.005 61.300 0.003 0.000 1.365 36 I CB 1.024 39.025 38.000 0.003 0.000 1.407 36 I HN 0.352 nan 8.210 nan 0.000 0.509 37 I N 6.269 126.841 120.570 0.004 0.000 2.331 37 I HA 0.299 4.469 4.170 0.000 0.000 0.292 37 I C 1.032 177.152 176.117 0.005 0.000 0.998 37 I CA 0.124 61.426 61.300 0.004 0.000 1.267 37 I CB 1.136 39.139 38.000 0.005 0.000 1.386 37 I HN 0.534 nan 8.210 nan 0.000 0.476 38 G N 4.841 113.644 108.800 0.005 0.000 2.667 38 G HA2 0.136 4.096 3.960 0.000 0.000 0.250 38 G HA3 0.136 4.096 3.960 0.000 0.000 0.250 38 G C 0.697 175.600 174.900 0.006 0.000 1.212 38 G CA -0.434 44.669 45.100 0.005 0.000 0.874 38 G HN 0.700 nan 8.290 nan 0.000 0.561 39 K N -0.245 120.159 120.400 0.006 0.000 2.155 39 K HA -0.046 4.274 4.320 0.000 0.000 0.203 39 K C 2.511 179.116 176.600 0.007 0.000 1.052 39 K CA 0.745 57.036 56.287 0.007 0.000 0.948 39 K CB 0.040 32.544 32.500 0.006 0.000 0.728 39 K HN 0.498 nan 8.250 nan 0.000 0.448 40 R N 1.265 121.769 120.500 0.006 0.000 2.073 40 R HA -0.127 4.214 4.340 0.000 0.000 0.234 40 R C 2.072 178.376 176.300 0.008 0.000 1.134 40 R CA 1.247 57.351 56.100 0.006 0.000 0.952 40 R CB -0.251 30.052 30.300 0.005 0.000 0.850 40 R HN -0.043 nan 8.270 nan 0.000 0.433 41 V N 1.440 121.358 119.914 0.007 0.000 2.261 41 V HA -0.286 3.834 4.120 0.000 0.000 0.246 41 V C 2.397 178.497 176.094 0.009 0.000 1.047 41 V CA 2.104 64.409 62.300 0.008 0.000 1.015 41 V CB -0.604 31.223 31.823 0.006 0.000 0.642 41 V HN 0.473 nan 8.190 nan 0.000 0.446 42 Q N 0.012 119.817 119.800 0.009 0.000 2.135 42 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 42 Q C 2.287 178.295 176.000 0.012 0.000 0.981 42 Q CA 1.657 57.466 55.803 0.010 0.000 0.856 42 Q CB -0.548 28.196 28.738 0.010 0.000 0.902 42 Q HN 0.729 nan 8.270 nan 0.000 0.425 43 G N 0.227 109.035 108.800 0.012 0.000 2.534 43 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 43 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 43 G C 1.118 176.028 174.900 0.016 0.000 1.128 43 G CA 0.358 45.467 45.100 0.015 0.000 0.784 43 G HN 0.161 nan 8.290 nan 0.000 0.542 44 E N -0.084 120.125 120.200 0.015 0.000 2.230 44 E HA 0.082 4.432 4.350 0.000 0.000 0.192 44 E C 1.347 177.958 176.600 0.019 0.000 0.987 44 E CA -0.323 56.087 56.400 0.016 0.000 0.841 44 E CB -0.103 29.605 29.700 0.013 0.000 0.783 44 E HN 0.139 nan 8.360 nan 0.000 0.481 45 V N 3.759 123.683 119.914 0.017 0.000 2.584 45 V HA -0.039 4.081 4.120 0.000 0.000 0.303 45 V C -2.124 173.984 176.094 0.023 0.000 1.035 45 V CA -0.630 61.681 62.300 0.018 0.000 1.172 45 V CB 0.107 31.938 31.823 0.014 0.000 0.896 45 V HN 0.084 nan 8.190 nan 0.000 0.486 46 P HA 0.370 nan 4.420 nan 0.000 0.277 46 P C -0.803 176.515 177.300 0.030 0.000 1.240 46 P CA -0.432 62.689 63.100 0.036 0.000 0.798 46 P CB 0.768 32.494 31.700 0.043 0.000 0.979 47 E N 1.666 121.889 120.200 0.037 0.000 2.244 47 E HA 0.362 4.713 4.350 0.000 0.000 0.260 47 E C -1.305 175.317 176.600 0.037 0.000 0.884 47 E CA -0.457 55.960 56.400 0.029 0.000 0.777 47 E CB 0.402 30.120 29.700 0.029 0.000 1.197 47 E HN 0.261 nan 8.360 nan 0.000 0.416 48 L N 4.530 125.764 121.223 0.018 0.000 2.319 48 L HA 0.459 4.799 4.340 0.000 0.000 0.280 48 L C -0.611 176.268 176.870 0.015 0.000 1.099 48 L CA -0.507 54.344 54.840 0.017 0.000 0.828 48 L CB 0.443 42.483 42.059 -0.031 0.000 1.150 48 L HN 0.677 nan 8.230 nan 0.000 0.442 49 C N 2.376 121.699 119.300 0.039 0.000 3.171 49 C HA 0.714 5.174 4.460 0.000 0.000 0.308 49 C C -0.217 174.795 174.990 0.036 0.000 1.334 49 C CA -0.885 58.147 59.018 0.022 0.000 1.473 49 C CB 1.996 29.756 27.740 0.033 0.000 1.866 49 C HN 0.465 nan 8.230 nan 0.000 0.465 50 V N 1.707 121.630 119.914 0.014 0.000 2.540 50 V HA 0.402 4.522 4.120 0.000 0.000 0.302 50 V C -0.160 175.964 176.094 0.051 0.000 1.035 50 V CA -0.487 61.830 62.300 0.029 0.000 0.873 50 V CB 1.743 33.571 31.823 0.008 0.000 0.992 50 V HN 0.727 nan 8.190 nan 0.000 0.428 51 V N 4.060 124.016 119.914 0.069 0.000 2.540 51 V HA 0.013 4.133 4.120 0.000 0.000 0.297 51 V C 1.025 177.189 176.094 0.116 0.000 1.024 51 V CA 0.637 62.996 62.300 0.099 0.000 1.105 51 V CB 0.195 32.070 31.823 0.086 0.000 0.938 51 V HN 1.074 nan 8.190 nan 0.000 0.482 52 H N 2.715 121.814 119.070 0.049 0.000 2.594 52 H HA 0.337 4.893 4.556 0.000 0.000 0.274 52 H C 0.892 176.267 175.328 0.078 0.000 0.982 52 H CA 0.846 56.933 56.048 0.064 0.000 1.228 52 H CB 0.812 30.634 29.762 0.100 0.000 1.447 52 H HN 0.653 nan 8.280 nan 0.000 0.485 53 S N 0.240 116.090 115.700 0.251 0.000 2.543 53 S HA 0.478 4.948 4.470 0.000 0.000 0.273 53 S C -1.966 172.713 174.600 0.131 0.000 1.152 53 S CA -0.727 57.575 58.200 0.171 0.000 0.910 53 S CB 1.388 64.742 63.200 0.256 0.000 1.105 53 S HN 0.077 nan 8.310 nan 0.000 0.465 54 V N 3.818 123.782 119.914 0.085 0.000 2.409 54 V HA 0.646 4.767 4.120 0.000 0.000 0.291 54 V C 1.240 177.353 176.094 0.033 0.000 1.020 54 V CA -0.327 62.012 62.300 0.065 0.000 0.848 54 V CB 1.181 33.038 31.823 0.057 0.000 0.990 54 V HN 1.064 nan 8.190 nan 0.000 0.430 55 G N 5.602 114.418 108.800 0.027 0.000 2.414 55 G HA2 0.198 4.158 3.960 0.000 0.000 0.236 55 G HA3 0.198 4.158 3.960 0.000 0.000 0.236 55 G C -0.856 174.023 174.900 -0.034 0.000 1.293 55 G CA -0.584 44.524 45.100 0.015 0.000 0.869 55 G HN 0.624 nan 8.290 nan 0.000 0.556 56 P HA -0.057 nan 4.420 nan 0.000 0.226 56 P C 0.317 177.579 177.300 -0.063 0.000 1.146 56 P CA 0.965 64.045 63.100 -0.033 0.000 0.773 56 P CB 0.447 32.140 31.700 -0.013 0.000 0.772 57 D N -0.970 119.378 120.400 -0.086 0.000 2.369 57 D HA 0.057 4.698 4.640 0.000 0.000 0.211 57 D C 0.474 176.613 176.300 -0.269 0.000 1.077 57 D CA 0.017 53.945 54.000 -0.120 0.000 0.842 57 D CB 0.221 40.984 40.800 -0.062 0.000 0.947 57 D HN 0.011 nan 8.370 nan 0.000 0.509 58 V N 4.171 123.869 119.914 -0.360 0.000 2.572 58 V HA 0.100 4.220 4.120 0.000 0.000 0.291 58 V C -1.799 173.998 176.094 -0.494 0.000 1.039 58 V CA -1.223 60.641 62.300 -0.727 0.000 1.055 58 V CB 0.559 32.054 31.823 -0.546 0.000 0.969 58 V HN 0.047 nan 8.190 nan 0.000 0.482 59 P HA -0.027 nan 4.420 nan 0.000 0.264 59 P C -0.045 177.198 177.300 -0.095 0.000 1.183 59 P CA 0.061 63.019 63.100 -0.236 0.000 0.763 59 P CB 0.521 32.120 31.700 -0.168 0.000 0.807 60 E N 2.016 122.186 120.200 -0.050 0.000 2.452 60 E HA 0.134 4.484 4.350 0.000 0.000 0.261 60 E C 1.091 177.703 176.600 0.021 0.000 0.987 60 E CA 0.658 57.050 56.400 -0.013 0.000 0.926 60 E CB -0.492 29.199 29.700 -0.016 0.000 0.934 60 E HN 0.799 nan 8.360 nan 0.000 0.452 61 G N 3.985 112.801 108.800 0.026 0.000 2.143 61 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 61 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 61 G C 0.183 175.103 174.900 0.033 0.000 0.991 61 G CA 0.319 45.429 45.100 0.018 0.000 0.689 61 G HN 0.646 nan 8.290 nan 0.000 0.522 62 F N 0.973 120.888 119.950 -0.058 0.000 2.098 62 F HA 0.274 4.801 4.527 0.000 0.000 0.294 62 F C 1.756 177.545 175.800 -0.019 0.000 1.107 62 F CA 1.885 59.859 58.000 -0.042 0.000 1.234 62 F CB -0.018 38.930 39.000 -0.088 0.000 1.002 62 F HN 0.876 nan 8.300 nan 0.000 0.472 63 C N -1.341 117.913 119.300 -0.076 0.000 3.314 63 C HA 0.700 5.161 4.460 0.000 0.000 0.344 63 C C -1.207 173.776 174.990 -0.012 0.000 1.461 63 C CA -1.161 57.778 59.018 -0.132 0.000 1.249 63 C CB 1.339 29.009 27.740 -0.118 0.000 1.632 63 C HN 0.400 nan 8.230 nan 0.000 0.452 64 E N 0.174 120.364 120.200 -0.017 0.000 2.367 64 E HA 0.555 4.905 4.350 0.000 0.000 0.273 64 E C -1.071 175.534 176.600 0.008 0.000 0.903 64 E CA -0.739 55.660 56.400 -0.001 0.000 0.764 64 E CB 2.366 32.057 29.700 -0.015 0.000 1.252 64 E HN 0.595 nan 8.360 nan 0.000 0.446 65 V N 1.556 121.473 119.914 0.005 0.000 2.694 65 V HA 0.160 4.280 4.120 0.000 0.000 0.306 65 V C 1.378 177.467 176.094 -0.007 0.000 1.054 65 V CA 1.945 64.243 62.300 -0.004 0.000 1.161 65 V CB 0.425 32.226 31.823 -0.037 0.000 0.916 65 V HN 1.114 nan 8.190 nan 0.000 0.490 66 G N 3.380 112.180 108.800 0.000 0.000 2.258 66 G HA2 -0.189 3.771 3.960 0.000 0.000 0.233 66 G HA3 -0.189 3.771 3.960 0.000 0.000 0.233 66 G C -0.025 174.883 174.900 0.014 0.000 1.006 66 G CA 0.024 45.125 45.100 0.002 0.000 0.620 66 G HN 0.673 nan 8.290 nan 0.000 0.511 67 D N 0.753 121.163 120.400 0.017 0.000 2.424 67 D HA 0.429 5.069 4.640 0.000 0.000 0.244 67 D C 0.478 176.808 176.300 0.051 0.000 1.134 67 D CA -0.015 53.999 54.000 0.024 0.000 0.881 67 D CB 1.628 42.428 40.800 0.000 0.000 1.191 67 D HN 0.375 nan 8.370 nan 0.000 0.445 68 L N 2.283 123.554 121.223 0.080 0.000 2.334 68 L HA 0.514 4.854 4.340 0.000 0.000 0.277 68 L C 0.101 177.101 176.870 0.217 0.000 1.075 68 L CA 0.335 55.252 54.840 0.127 0.000 0.804 68 L CB 1.731 43.863 42.059 0.123 0.000 1.174 68 L HN 0.348 nan 8.230 nan 0.000 0.438 69 T N 2.045 116.731 114.554 0.220 0.000 2.754 69 T HA 0.598 4.948 4.350 0.000 0.000 0.296 69 T C -1.542 173.317 174.700 0.264 0.000 1.205 69 T CA -0.450 61.788 62.100 0.229 0.000 1.009 69 T CB 1.498 70.424 68.868 0.098 0.000 1.368 69 T HN 0.672 nan 8.240 nan 0.000 0.509 70 S N 0.869 116.707 115.700 0.230 0.000 2.557 70 S HA 0.812 5.282 4.470 0.000 0.000 0.291 70 S C -1.611 173.057 174.600 0.112 0.000 1.116 70 S CA -0.625 57.687 58.200 0.187 0.000 0.992 70 S CB 0.302 63.654 63.200 0.254 0.000 1.028 70 S HN 0.576 nan 8.310 nan 0.000 0.484 71 L N 4.887 126.163 121.223 0.088 0.000 2.401 71 L HA 0.576 4.916 4.340 0.000 0.000 0.266 71 L C -2.532 174.372 176.870 0.056 0.000 0.991 71 L CA -2.479 52.403 54.840 0.071 0.000 0.818 71 L CB 2.648 44.752 42.059 0.074 0.000 1.321 71 L HN 0.447 nan 8.230 nan 0.000 0.413 72 P HA 0.082 nan 4.420 nan 0.000 0.275 72 P C 0.909 178.231 177.300 0.037 0.000 1.227 72 P CA -0.377 62.745 63.100 0.038 0.000 0.781 72 P CB 1.015 32.734 31.700 0.031 0.000 0.906 73 V N 3.330 123.263 119.914 0.031 0.000 2.370 73 V HA -0.255 3.865 4.120 0.000 0.000 0.252 73 V C 2.399 178.512 176.094 0.030 0.000 1.068 73 V CA 2.774 65.091 62.300 0.029 0.000 1.061 73 V CB -1.621 30.216 31.823 0.023 0.000 0.656 73 V HN 0.863 nan 8.190 nan 0.000 0.455 74 G N -1.643 107.173 108.800 0.027 0.000 2.598 74 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 74 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 74 G C 1.396 176.314 174.900 0.030 0.000 1.131 74 G CA 0.174 45.289 45.100 0.025 0.000 0.785 74 G HN 0.492 nan 8.290 nan 0.000 0.539 75 Q N -0.156 119.666 119.800 0.036 0.000 2.402 75 Q HA 0.221 4.561 4.340 0.000 0.000 0.206 75 Q C 1.340 177.377 176.000 0.063 0.000 0.919 75 Q CA 0.125 55.954 55.803 0.044 0.000 0.923 75 Q CB 0.508 29.272 28.738 0.043 0.000 1.048 75 Q HN 0.744 nan 8.270 nan 0.000 0.515 76 I N -2.373 118.233 120.570 0.061 0.000 2.822 76 I HA 0.578 4.748 4.170 0.000 0.000 0.312 76 I C -0.330 175.825 176.117 0.063 0.000 1.011 76 I CA -1.251 60.093 61.300 0.073 0.000 1.105 76 I CB 1.946 39.987 38.000 0.068 0.000 1.291 76 I HN -0.255 nan 8.210 nan 0.000 0.474 77 R N 2.702 123.243 120.500 0.068 0.000 2.561 77 R HA 0.398 4.738 4.340 0.000 0.000 0.297 77 R C -0.994 175.333 176.300 0.045 0.000 0.969 77 R CA -0.759 55.371 56.100 0.050 0.000 0.879 77 R CB 1.392 31.720 30.300 0.046 0.000 1.178 77 R HN 0.700 nan 8.270 nan 0.000 0.445 78 N N 1.589 120.312 118.700 0.038 0.000 2.492 78 N HA 0.098 4.838 4.740 0.000 0.000 0.262 78 N C -0.917 174.613 175.510 0.033 0.000 1.202 78 N CA 0.144 53.220 53.050 0.044 0.000 0.926 78 N CB 1.302 39.813 38.487 0.040 0.000 1.078 78 N HN 0.211 nan 8.380 nan 0.000 0.454 79 V N 4.027 123.969 119.914 0.047 0.000 2.495 79 V HA 0.361 4.481 4.120 0.000 0.000 0.298 79 V C -2.031 174.064 176.094 0.002 0.000 1.031 79 V CA -1.748 60.555 62.300 0.005 0.000 0.871 79 V CB 1.958 33.775 31.823 -0.010 0.000 0.988 79 V HN 0.576 nan 8.190 nan 0.000 0.432 80 P HA 0.081 nan 4.420 nan 0.000 0.265 80 P C -0.386 176.868 177.300 -0.076 0.000 1.193 80 P CA 0.059 63.151 63.100 -0.013 0.000 0.765 80 P CB 0.114 31.800 31.700 -0.024 0.000 0.823 81 H N 6.247 125.264 119.070 -0.088 0.000 3.034 81 H HA -0.012 4.544 4.556 0.000 0.000 0.324 81 H C -0.959 174.209 175.328 -0.266 0.000 1.015 81 H CA -0.632 55.297 56.048 -0.199 0.000 1.429 81 H CB 0.524 30.245 29.762 -0.069 0.000 1.429 81 H HN 0.375 nan 8.280 nan 0.000 0.585 82 P HA -0.256 nan 4.420 nan 0.000 0.217 82 P C 1.028 178.349 177.300 0.036 0.000 1.148 82 P CA 1.376 64.239 63.100 -0.395 0.000 0.834 82 P CB 0.058 31.403 31.700 -0.593 0.000 0.783 83 F N -0.425 119.635 119.950 0.183 0.000 2.234 83 F HA -0.077 4.450 4.527 0.000 0.000 0.299 83 F C 2.536 178.384 175.800 0.080 0.000 1.087 83 F CA 0.127 58.213 58.000 0.144 0.000 1.340 83 F CB -1.865 37.237 39.000 0.170 0.000 1.031 83 F HN -0.227 nan 8.300 nan 0.000 0.500 84 V N -0.017 120.057 119.914 0.265 0.000 2.379 84 V HA -0.214 3.906 4.120 0.000 0.000 0.245 84 V C 2.643 178.791 176.094 0.090 0.000 1.044 84 V CA 1.516 63.901 62.300 0.142 0.000 1.036 84 V CB -1.394 30.494 31.823 0.108 0.000 0.664 84 V HN 0.301 nan 8.190 nan 0.000 0.453 85 A N 0.023 122.882 122.820 0.064 0.000 1.902 85 A HA -0.105 4.215 4.320 0.000 0.000 0.217 85 A C 1.973 179.580 177.584 0.038 0.000 1.181 85 A CA 1.553 53.602 52.037 0.020 0.000 0.623 85 A CB -0.529 18.449 19.000 -0.035 0.000 0.818 85 A HN 0.528 nan 8.150 nan 0.000 0.443 86 L N -0.248 121.024 121.223 0.081 0.000 2.660 86 L HA 0.193 4.534 4.340 0.000 0.000 0.238 86 L C 1.506 178.413 176.870 0.061 0.000 1.161 86 L CA 0.256 55.142 54.840 0.076 0.000 0.937 86 L CB -0.652 41.479 42.059 0.121 0.000 1.122 86 L HN 0.543 nan 8.230 nan 0.000 0.435 87 G N 0.570 109.406 108.800 0.061 0.000 2.361 87 G HA2 -0.306 3.654 3.960 0.000 0.000 0.294 87 G HA3 -0.306 3.654 3.960 0.000 0.000 0.294 87 G C 0.778 175.694 174.900 0.026 0.000 1.004 87 G CA 0.753 45.877 45.100 0.040 0.000 0.870 87 G HN 0.467 nan 8.290 nan 0.000 0.510 88 L N -1.955 119.290 121.223 0.037 0.000 2.253 88 L HA 0.341 4.682 4.340 0.000 0.000 0.205 88 L C 1.680 178.537 176.870 -0.021 0.000 1.078 88 L CA 0.979 55.798 54.840 -0.034 0.000 0.805 88 L CB -0.036 41.934 42.059 -0.149 0.000 0.963 88 L HN 0.181 nan 8.230 nan 0.000 0.459 89 K N -0.637 119.798 120.400 0.058 0.000 2.372 89 K HA 0.514 4.834 4.320 0.000 0.000 0.251 89 K C -1.048 175.589 176.600 0.061 0.000 1.055 89 K CA -0.776 55.545 56.287 0.056 0.000 0.879 89 K CB 1.685 34.247 32.500 0.103 0.000 1.384 89 K HN -0.130 nan 8.250 nan 0.000 0.465 90 Q N 0.124 119.948 119.800 0.039 0.000 2.248 90 Q HA 0.250 4.590 4.340 0.000 0.000 0.263 90 Q C -2.133 173.885 176.000 0.030 0.000 1.007 90 Q CA -2.057 53.765 55.803 0.032 0.000 0.877 90 Q CB 1.042 29.791 28.738 0.018 0.000 1.315 90 Q HN 0.178 nan 8.270 nan 0.000 0.454 91 P HA -0.183 nan 4.420 nan 0.000 0.215 91 P C 0.498 177.805 177.300 0.012 0.000 1.153 91 P CA 1.383 64.499 63.100 0.026 0.000 0.853 91 P CB 0.236 31.953 31.700 0.029 0.000 0.788 92 K N -0.013 120.393 120.400 0.011 0.000 2.152 92 K HA -0.173 4.147 4.320 0.000 0.000 0.206 92 K C 1.512 178.112 176.600 0.000 0.000 1.048 92 K CA 1.437 57.728 56.287 0.006 0.000 0.933 92 K CB -0.329 32.175 32.500 0.007 0.000 0.721 92 K HN 0.457 nan 8.250 nan 0.000 0.447 93 E N 0.619 120.818 120.200 -0.001 0.000 2.370 93 E HA 0.088 4.438 4.350 0.000 0.000 0.194 93 E C -0.276 176.311 176.600 -0.022 0.000 1.057 93 E CA -0.110 56.287 56.400 -0.005 0.000 1.011 93 E CB 0.259 29.960 29.700 0.002 0.000 1.132 93 E HN 0.008 nan 8.360 nan 0.000 0.450 94 I N 1.256 121.801 120.570 -0.041 0.000 2.404 94 I HA 0.252 4.422 4.170 0.000 0.000 0.293 94 I C 0.994 177.072 176.117 -0.066 0.000 0.992 94 I CA -0.351 60.883 61.300 -0.111 0.000 1.149 94 I CB 1.387 39.279 38.000 -0.179 0.000 1.315 94 I HN 0.192 nan 8.210 nan 0.000 0.446 95 K N 4.571 124.932 120.400 -0.065 0.000 2.190 95 K HA 0.157 4.477 4.320 0.000 0.000 0.202 95 K C 0.954 177.555 176.600 0.001 0.000 1.045 95 K CA 0.289 56.563 56.287 -0.020 0.000 0.976 95 K CB -0.194 32.300 32.500 -0.010 0.000 0.849 95 K HN 0.653 nan 8.250 nan 0.000 0.468 96 Q N 0.741 120.554 119.800 0.023 0.000 2.300 96 Q HA 0.103 4.443 4.340 0.000 0.000 0.280 96 Q C -0.741 175.340 176.000 0.134 0.000 1.033 96 Q CA 0.207 56.046 55.803 0.059 0.000 0.903 96 Q CB 0.698 29.548 28.738 0.186 0.000 1.195 96 Q HN 0.398 nan 8.270 nan 0.000 0.386 97 K N 3.672 124.067 120.400 -0.009 0.000 2.307 97 K HA 0.313 4.633 4.320 0.000 0.000 0.263 97 K C -1.498 175.055 176.600 -0.078 0.000 0.973 97 K CA -0.447 55.869 56.287 0.049 0.000 0.846 97 K CB 0.644 33.155 32.500 0.018 0.000 1.100 97 K HN 0.327 nan 8.250 nan 0.000 0.438 98 F N 3.558 123.490 119.950 -0.030 0.000 2.422 98 F HA 0.383 4.910 4.527 0.000 0.000 0.333 98 F C 0.240 176.010 175.800 -0.050 0.000 1.095 98 F CA -0.475 57.472 58.000 -0.087 0.000 1.038 98 F CB 1.764 40.650 39.000 -0.191 0.000 1.156 98 F HN 0.256 nan 8.300 nan 0.000 0.483 99 V N -0.738 119.248 119.914 0.120 0.000 3.130 99 V HA 0.884 5.004 4.120 0.000 0.000 0.310 99 V C -0.784 175.370 176.094 0.100 0.000 1.158 99 V CA -0.584 61.770 62.300 0.089 0.000 1.029 99 V CB 1.625 33.484 31.823 0.060 0.000 1.057 99 V HN 0.751 nan 8.190 nan 0.000 0.436 100 T N 0.386 114.996 114.554 0.094 0.000 2.883 100 T HA 0.845 5.195 4.350 0.000 0.000 0.296 100 T C -0.873 173.927 174.700 0.167 0.000 1.117 100 T CA 0.277 62.452 62.100 0.126 0.000 1.006 100 T CB 1.309 70.224 68.868 0.078 0.000 1.191 100 T HN 2.370 nan 8.240 nan 0.000 0.508 101 C N 1.798 121.244 119.300 0.244 0.000 3.292 101 C HA 0.710 5.170 4.460 0.000 0.000 0.338 101 C C -0.644 174.486 174.990 0.232 0.000 1.323 101 C CA -1.009 58.155 59.018 0.244 0.000 1.232 101 C CB -0.124 27.706 27.740 0.150 0.000 1.517 101 C HN 1.183 nan 8.230 nan 0.000 0.470 102 H N 0.595 119.661 119.070 -0.007 0.000 2.707 102 H HA 0.336 4.892 4.556 0.000 0.000 0.359 102 H C 1.052 176.269 175.328 -0.185 0.000 1.113 102 H CA 0.981 56.858 56.048 -0.284 0.000 1.422 102 H CB 0.732 30.269 29.762 -0.376 0.000 1.443 102 H HN 0.794 nan 8.280 nan 0.000 0.591 103 Y N 2.368 122.267 120.300 -0.668 0.000 2.333 103 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 103 Y C 1.514 177.237 175.900 -0.295 0.000 1.144 103 Y CA 1.128 58.920 58.100 -0.513 0.000 1.228 103 Y CB -0.244 37.691 38.460 -0.876 0.000 0.985 103 Y HN 0.470 nan 8.280 nan 0.000 0.542 104 K N 0.672 120.645 120.400 -0.712 0.000 2.515 104 K HA 0.088 4.408 4.320 0.000 0.000 0.196 104 K C 1.952 178.477 176.600 -0.125 0.000 1.038 104 K CA 0.638 56.664 56.287 -0.434 0.000 0.967 104 K CB -0.115 32.134 32.500 -0.419 0.000 0.780 104 K HN 0.525 nan 8.250 nan 0.000 0.483 105 A N 0.882 123.678 122.820 -0.041 0.000 2.218 105 A HA 0.121 4.441 4.320 0.000 0.000 0.209 105 A C 0.770 178.395 177.584 0.068 0.000 1.168 105 A CA -0.004 52.041 52.037 0.013 0.000 0.804 105 A CB -0.017 19.004 19.000 0.034 0.000 0.834 105 A HN 0.105 nan 8.150 nan 0.000 0.482 106 I N 1.493 122.144 120.570 0.136 0.000 2.312 106 I HA 0.177 4.348 4.170 0.000 0.000 0.291 106 I C -1.224 175.014 176.117 0.201 0.000 1.031 106 I CA -1.427 60.001 61.300 0.213 0.000 1.293 106 I CB 1.579 39.807 38.000 0.381 0.000 1.403 106 I HN 0.140 nan 8.210 nan 0.000 0.484 107 P HA 0.097 nan 4.420 nan 0.000 0.232 107 P C -0.001 177.282 177.300 -0.028 0.000 1.170 107 P CA 0.419 63.545 63.100 0.043 0.000 0.824 107 P CB 0.502 32.213 31.700 0.018 0.000 0.896 108 C N -1.532 117.720 119.300 -0.080 0.000 3.332 108 C HA 0.800 5.260 4.460 0.000 0.000 0.329 108 C C -1.566 173.276 174.990 -0.247 0.000 1.434 108 C CA -1.218 57.683 59.018 -0.195 0.000 1.314 108 C CB 0.976 28.549 27.740 -0.280 0.000 1.664 108 C HN 0.025 nan 8.230 nan 0.000 0.457 109 L N 0.438 121.474 121.223 -0.311 0.000 2.408 109 L HA 0.419 4.759 4.340 0.000 0.000 0.268 109 L C -1.343 175.334 176.870 -0.321 0.000 0.986 109 L CA -0.436 54.257 54.840 -0.245 0.000 0.820 109 L CB 1.918 43.876 42.059 -0.169 0.000 1.303 109 L HN 0.770 nan 8.230 nan 0.000 0.411 110 Y N 2.785 123.069 120.300 -0.028 0.000 2.735 110 Y HA 0.219 4.769 4.550 0.000 0.000 0.354 110 Y C 0.477 176.362 175.900 -0.025 0.000 1.288 110 Y CA -0.386 57.701 58.100 -0.022 0.000 1.836 110 Y CB -0.095 38.356 38.460 -0.015 0.000 1.920 110 Y HN 0.434 nan 8.280 nan 0.000 0.438 111 K N 0.000 120.420 120.400 0.034 0.000 2.780 111 K HA 0.000 4.320 4.320 0.000 0.000 0.191 111 K CA 0.000 56.297 56.287 0.017 0.000 0.838 111 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543