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 1r7s_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LEGVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 K N 1.391 121.773 120.400 -0.030 0.000 2.322 2 K HA 0.567 4.889 4.320 0.003 0.000 0.283 2 K C -0.939 175.599 176.600 -0.104 0.000 1.042 2 K CA -0.221 56.038 56.287 -0.046 0.000 0.958 2 K CB 0.693 33.172 32.500 -0.035 0.000 0.984 2 K HN 0.304 nan 8.250 nan 0.000 0.473 3 V N 3.575 123.426 119.914 -0.106 0.000 2.577 3 V HA 0.294 4.416 4.120 0.003 0.000 0.303 3 V C -0.801 175.173 176.094 -0.200 0.000 1.042 3 V CA -0.981 61.183 62.300 -0.226 0.000 0.872 3 V CB 2.001 33.689 31.823 -0.225 0.000 0.998 3 V HN 0.422 nan 8.190 nan 0.000 0.423 4 V N 5.161 124.895 119.914 -0.300 0.000 2.448 4 V HA 0.506 4.628 4.120 0.003 0.000 0.295 4 V C -1.252 174.676 176.094 -0.276 0.000 1.025 4 V CA -0.710 61.493 62.300 -0.162 0.000 0.859 4 V CB 1.708 33.467 31.823 -0.106 0.000 0.988 4 V HN 0.762 nan 8.190 nan 0.000 0.431 5 Y N 3.306 123.561 120.300 -0.076 0.000 2.334 5 Y HA 0.561 5.113 4.550 0.003 0.000 0.336 5 Y C 0.085 175.945 175.900 -0.066 0.000 0.960 5 Y CA -0.829 57.221 58.100 -0.083 0.000 1.164 5 Y CB 1.851 40.251 38.460 -0.101 0.000 1.155 5 Y HN 0.365 nan 8.280 nan 0.000 0.478 6 V N 4.073 124.028 119.914 0.069 0.000 2.350 6 V HA 0.296 4.418 4.120 0.003 0.000 0.276 6 V C 0.199 176.319 176.094 0.043 0.000 1.028 6 V CA -0.873 61.452 62.300 0.042 0.000 0.860 6 V CB 0.943 32.780 31.823 0.024 0.000 0.990 6 V HN 0.895 nan 8.190 nan 0.000 0.453 7 S N 4.138 119.853 115.700 0.025 0.000 2.608 7 S HA 0.095 4.567 4.470 0.003 0.000 0.261 7 S C 1.447 176.065 174.600 0.031 0.000 1.314 7 S CA 0.225 58.446 58.200 0.035 0.000 0.992 7 S CB 0.394 63.616 63.200 0.037 0.000 0.935 7 S HN 0.917 nan 8.310 nan 0.000 0.564 8 H N 0.902 120.000 119.070 0.046 0.000 2.457 8 H HA -0.106 4.451 4.556 0.002 0.000 0.297 8 H C 0.838 176.199 175.328 0.054 0.000 1.092 8 H CA 1.799 57.883 56.048 0.059 0.000 1.309 8 H CB -0.827 28.976 29.762 0.067 0.000 1.382 8 H HN 0.799 nan 8.280 nan 0.000 0.535 9 D N -0.743 119.200 120.400 -0.761 0.000 2.325 9 D HA 0.146 4.788 4.640 0.003 0.000 0.225 9 D C 1.566 177.763 176.300 -0.173 0.000 1.096 9 D CA 0.534 54.258 54.000 -0.459 0.000 0.844 9 D CB -0.283 40.232 40.800 -0.474 0.000 0.925 9 D HN 0.601 nan 8.370 nan 0.000 0.513 10 G N -0.599 108.137 108.800 -0.107 0.000 2.194 10 G HA2 -0.258 3.704 3.960 0.003 0.000 0.236 10 G HA3 -0.258 3.704 3.960 0.003 0.000 0.236 10 G C 0.455 175.341 174.900 -0.022 0.000 0.987 10 G CA 0.144 45.218 45.100 -0.044 0.000 0.635 10 G HN 0.441 nan 8.290 nan 0.000 0.520 11 T N 2.466 117.007 114.554 -0.021 0.000 2.888 11 T HA 0.460 4.812 4.350 0.003 0.000 0.301 11 T C 0.612 175.323 174.700 0.019 0.000 1.001 11 T CA 0.253 62.358 62.100 0.008 0.000 1.147 11 T CB 0.665 69.552 68.868 0.031 0.000 0.931 11 T HN 0.389 nan 8.240 nan 0.000 0.541 12 R N 2.699 123.213 120.500 0.024 0.000 2.445 12 R HA 0.548 4.890 4.340 0.003 0.000 0.308 12 R C -0.577 175.749 176.300 0.044 0.000 0.961 12 R CA -0.969 55.151 56.100 0.032 0.000 0.862 12 R CB 1.390 31.702 30.300 0.021 0.000 1.144 12 R HN 0.366 nan 8.270 nan 0.000 0.447 13 R N 1.304 121.847 120.500 0.072 0.000 2.439 13 R HA 0.203 4.545 4.340 0.003 0.000 0.310 13 R C -0.802 175.573 176.300 0.124 0.000 0.955 13 R CA -0.512 55.635 56.100 0.077 0.000 0.853 13 R CB 1.631 31.958 30.300 0.045 0.000 1.171 13 R HN 0.560 nan 8.270 nan 0.000 0.449 14 E N 4.303 124.551 120.200 0.079 0.000 2.158 14 E HA 0.428 4.780 4.350 0.003 0.000 0.271 14 E C -0.977 175.667 176.600 0.073 0.000 0.911 14 E CA -0.495 55.949 56.400 0.073 0.000 0.767 14 E CB 0.964 30.682 29.700 0.030 0.000 1.120 14 E HN 0.400 nan 8.360 nan 0.000 0.405 15 L N 2.646 123.928 121.223 0.099 0.000 2.323 15 L HA 0.453 4.795 4.340 0.003 0.000 0.265 15 L C -0.570 176.329 176.870 0.047 0.000 1.012 15 L CA -1.183 53.704 54.840 0.079 0.000 0.820 15 L CB 1.872 44.009 42.059 0.130 0.000 1.334 15 L HN 0.562 nan 8.230 nan 0.000 0.427 16 D N 1.039 121.457 120.400 0.031 0.000 2.349 16 D HA 0.452 5.094 4.640 0.003 0.000 0.232 16 D C -1.197 175.115 176.300 0.019 0.000 1.071 16 D CA -0.189 53.821 54.000 0.017 0.000 0.832 16 D CB 1.638 42.445 40.800 0.011 0.000 1.086 16 D HN 0.077 nan 8.370 nan 0.000 0.504 17 V N 3.204 123.127 119.914 0.014 0.000 2.448 17 V HA 0.710 4.832 4.120 0.003 0.000 0.295 17 V C 0.624 176.722 176.094 0.006 0.000 1.025 17 V CA -1.087 61.223 62.300 0.016 0.000 0.859 17 V CB 1.216 33.051 31.823 0.021 0.000 0.988 17 V HN 0.777 nan 8.190 nan 0.000 0.431 18 A N 3.394 126.218 122.820 0.007 0.000 2.386 18 A HA 0.419 4.741 4.320 0.003 0.000 0.248 18 A C 0.087 177.672 177.584 0.003 0.000 1.082 18 A CA -0.485 51.554 52.037 0.004 0.000 0.789 18 A CB 0.036 19.039 19.000 0.005 0.000 1.025 18 A HN 0.834 nan 8.150 nan 0.000 0.490 19 D N 0.418 120.820 120.400 0.002 0.000 2.525 19 D HA 0.339 4.981 4.640 0.003 0.000 0.235 19 D C 1.321 177.622 176.300 0.002 0.000 1.137 19 D CA 2.035 56.036 54.000 0.002 0.000 0.868 19 D CB 0.398 41.200 40.800 0.003 0.000 1.180 19 D HN 1.172 nan 8.370 nan 0.000 0.465 20 G N 0.569 109.370 108.800 0.002 0.000 2.176 20 G HA2 -0.239 3.723 3.960 0.003 0.000 0.253 20 G HA3 -0.239 3.723 3.960 0.003 0.000 0.253 20 G C 0.201 175.102 174.900 0.003 0.000 0.979 20 G CA 0.183 45.284 45.100 0.002 0.000 0.641 20 G HN 0.516 nan 8.290 nan 0.000 0.530 21 V N 2.156 122.072 119.914 0.003 0.000 2.427 21 V HA 0.656 4.778 4.120 0.003 0.000 0.286 21 V C 1.096 177.194 176.094 0.008 0.000 1.034 21 V CA -0.064 62.240 62.300 0.006 0.000 0.893 21 V CB 1.590 33.419 31.823 0.010 0.000 0.982 21 V HN 0.949 nan 8.190 nan 0.000 0.452 22 S N 5.219 120.925 115.700 0.009 0.000 2.593 22 S HA 0.319 4.791 4.470 0.003 0.000 0.269 22 S C 1.042 175.660 174.600 0.030 0.000 1.334 22 S CA -0.552 57.654 58.200 0.010 0.000 1.015 22 S CB 0.597 63.800 63.200 0.005 0.000 0.912 22 S HN 0.543 nan 8.310 nan 0.000 0.541 23 L N 1.216 122.459 121.223 0.033 0.000 2.191 23 L HA -0.101 4.241 4.340 0.003 0.000 0.212 23 L C 2.674 179.627 176.870 0.138 0.000 1.103 23 L CA 1.113 56.013 54.840 0.099 0.000 0.769 23 L CB -0.627 41.453 42.059 0.035 0.000 0.908 23 L HN 0.772 nan 8.230 nan 0.000 0.438 24 M N 0.094 119.728 119.600 0.055 0.000 2.123 24 M HA -0.188 4.294 4.480 0.003 0.000 0.263 24 M C 2.147 178.442 176.300 -0.008 0.000 1.069 24 M CA 1.781 57.090 55.300 0.014 0.000 1.133 24 M CB -0.458 32.135 32.600 -0.011 0.000 1.356 24 M HN 0.275 nan 8.290 nan 0.000 0.415 25 Q N -0.105 119.696 119.800 0.001 0.000 2.077 25 Q HA -0.177 4.165 4.340 0.003 0.000 0.206 25 Q C 2.056 178.047 176.000 -0.014 0.000 0.989 25 Q CA 2.187 57.986 55.803 -0.007 0.000 0.853 25 Q CB -0.353 28.385 28.738 0.001 0.000 0.907 25 Q HN 0.701 nan 8.270 nan 0.000 0.418 26 A N 0.768 123.594 122.820 0.010 0.000 1.930 26 A HA -0.100 4.222 4.320 0.003 0.000 0.217 26 A C 2.241 179.770 177.584 -0.091 0.000 1.175 26 A CA 1.548 53.588 52.037 0.005 0.000 0.627 26 A CB -0.673 18.383 19.000 0.092 0.000 0.815 26 A HN 0.414 nan 8.150 nan 0.000 0.443 27 A N -0.060 122.661 122.820 -0.166 0.000 1.873 27 A HA 0.013 4.335 4.320 0.003 0.000 0.215 27 A C 2.268 179.709 177.584 -0.239 0.000 1.186 27 A CA 2.053 53.847 52.037 -0.405 0.000 0.616 27 A CB -1.182 17.552 19.000 -0.442 0.000 0.823 27 A HN 1.142 nan 8.150 nan 0.000 0.442 28 V N -3.006 116.826 119.914 -0.136 0.000 2.970 28 V HA -0.032 4.090 4.120 0.003 0.000 0.260 28 V C 1.802 177.861 176.094 -0.058 0.000 1.100 28 V CA 2.193 64.442 62.300 -0.085 0.000 1.122 28 V CB -0.520 31.273 31.823 -0.049 0.000 0.721 28 V HN 0.305 nan 8.190 nan 0.000 0.483 29 S N 1.163 116.828 115.700 -0.059 0.000 2.527 29 S HA 0.155 4.627 4.470 0.003 0.000 0.222 29 S C 1.161 175.736 174.600 -0.042 0.000 0.985 29 S CA 0.634 58.812 58.200 -0.038 0.000 0.921 29 S CB -0.331 62.853 63.200 -0.027 0.000 0.772 29 S HN 0.762 nan 8.310 nan 0.000 0.529 30 N N 0.242 118.899 118.700 -0.072 0.000 2.377 30 N HA 0.206 4.948 4.740 0.003 0.000 0.259 30 N C 0.605 176.072 175.510 -0.072 0.000 1.332 30 N CA 0.450 53.460 53.050 -0.067 0.000 0.877 30 N CB 1.316 39.756 38.487 -0.078 0.000 1.299 30 N HN 0.382 nan 8.380 nan 0.000 0.501 31 G N 1.313 110.081 108.800 -0.053 0.000 2.143 31 G HA2 -0.261 3.701 3.960 0.003 0.000 0.248 31 G HA3 -0.261 3.701 3.960 0.003 0.000 0.248 31 G C 0.168 175.047 174.900 -0.036 0.000 0.991 31 G CA -0.269 44.828 45.100 -0.006 0.000 0.689 31 G HN 0.400 nan 8.290 nan 0.000 0.522 32 I N 2.232 122.688 120.570 -0.191 0.000 2.213 32 I HA 0.150 4.322 4.170 0.003 0.000 0.295 32 I C 1.873 177.767 176.117 -0.372 0.000 1.172 32 I CA -0.636 60.442 61.300 -0.371 0.000 1.443 32 I CB -0.450 37.203 38.000 -0.578 0.000 1.491 32 I HN 0.405 nan 8.210 nan 0.000 0.652 33 Y N 2.427 122.685 120.300 -0.070 0.000 2.384 33 Y HA -0.237 4.314 4.550 0.002 0.000 0.289 33 Y C 1.652 177.540 175.900 -0.020 0.000 1.152 33 Y CA 0.882 58.963 58.100 -0.031 0.000 1.258 33 Y CB -0.835 37.622 38.460 -0.005 0.000 0.979 33 Y HN 0.546 nan 8.280 nan 0.000 0.549 34 D N 0.591 120.528 120.400 -0.771 0.000 2.349 34 D HA 0.051 4.693 4.640 0.003 0.000 0.224 34 D C 0.108 176.286 176.300 -0.203 0.000 1.029 34 D CA 0.256 54.054 54.000 -0.337 0.000 0.879 34 D CB -0.286 40.307 40.800 -0.345 0.000 0.906 34 D HN 0.478 nan 8.370 nan 0.000 0.528 35 I N 0.753 121.193 120.570 -0.216 0.000 2.389 35 I HA 0.074 4.246 4.170 0.003 0.000 0.288 35 I C 0.891 176.932 176.117 -0.125 0.000 0.999 35 I CA -0.746 60.456 61.300 -0.162 0.000 1.129 35 I CB 2.631 40.536 38.000 -0.159 0.000 1.288 35 I HN -0.299 nan 8.210 nan 0.000 0.444 36 V N 4.209 124.039 119.914 -0.141 0.000 2.575 36 V HA 0.092 4.214 4.120 0.003 0.000 0.242 36 V C 1.562 177.607 176.094 -0.080 0.000 1.045 36 V CA 0.946 63.190 62.300 -0.094 0.000 1.065 36 V CB -0.599 31.118 31.823 -0.177 0.000 0.717 36 V HN 1.113 nan 8.190 nan 0.000 0.467 37 G N 1.285 110.009 108.800 -0.127 0.000 2.323 37 G HA2 -0.374 3.588 3.960 0.003 0.000 0.292 37 G HA3 -0.374 3.588 3.960 0.003 0.000 0.292 37 G C 0.465 175.332 174.900 -0.055 0.000 1.040 37 G CA 0.931 45.979 45.100 -0.087 0.000 0.942 37 G HN 0.528 nan 8.290 nan 0.000 0.506 38 D N -0.614 119.739 120.400 -0.078 0.000 2.133 38 D HA -0.197 4.445 4.640 0.003 0.000 0.192 38 D C 2.699 179.021 176.300 0.035 0.000 1.001 38 D CA 2.414 56.431 54.000 0.027 0.000 0.844 38 D CB -0.431 40.418 40.800 0.081 0.000 0.944 38 D HN 0.936 nan 8.370 nan 0.000 0.447 39 C N -1.448 117.851 119.300 -0.002 0.000 2.522 39 C HA 0.532 4.994 4.460 0.003 0.000 0.271 39 C C 1.961 176.954 174.990 0.005 0.000 1.425 39 C CA 0.361 59.385 59.018 0.011 0.000 1.751 39 C CB -0.838 26.901 27.740 -0.002 0.000 1.775 39 C HN 0.507 nan 8.230 nan 0.000 0.557 40 G N -0.078 108.720 108.800 -0.002 0.000 2.132 40 G HA2 0.285 4.247 3.960 0.003 0.000 0.234 40 G HA3 0.285 4.247 3.960 0.003 0.000 0.234 40 G C 0.957 175.852 174.900 -0.008 0.000 0.989 40 G CA 0.484 45.583 45.100 -0.002 0.000 0.676 40 G HN 2.233 nan 8.290 nan 0.000 0.522 41 G N -1.179 107.611 108.800 -0.017 0.000 2.165 41 G HA2 0.123 4.085 3.960 0.003 0.000 0.226 41 G HA3 0.123 4.085 3.960 0.003 0.000 0.226 41 G C 0.863 175.755 174.900 -0.014 0.000 1.035 41 G CA 1.277 46.367 45.100 -0.017 0.000 0.744 41 G HN 2.256 nan 8.290 nan 0.000 0.501 42 S N -1.091 114.601 115.700 -0.014 0.000 2.575 42 S HA 0.620 5.092 4.470 0.003 0.000 0.237 42 S C 1.429 176.020 174.600 -0.015 0.000 0.975 42 S CA 1.089 59.282 58.200 -0.010 0.000 0.960 42 S CB 0.663 63.860 63.200 -0.005 0.000 0.822 42 S HN 2.285 nan 8.310 nan 0.000 0.472 43 A N 0.251 123.057 122.820 -0.023 0.000 2.739 43 A HA -0.138 4.184 4.320 0.003 0.000 0.296 43 A C 0.965 178.533 177.584 -0.026 0.000 1.488 43 A CA 0.795 52.815 52.037 -0.029 0.000 0.746 43 A CB -2.398 16.588 19.000 -0.023 0.000 1.047 43 A HN 0.723 nan 8.150 nan 0.000 0.477 44 S N -2.291 113.394 115.700 -0.026 0.000 2.701 44 S HA 0.233 4.705 4.470 0.003 0.000 0.242 44 S C 1.160 175.748 174.600 -0.020 0.000 1.025 44 S CA 0.528 58.718 58.200 -0.017 0.000 1.016 44 S CB 0.256 63.454 63.200 -0.003 0.000 0.977 44 S HN 1.801 nan 8.310 nan 0.000 0.546 45 C N -1.164 118.106 119.300 -0.050 0.000 4.049 45 C HA 0.767 5.229 4.460 0.003 0.000 0.493 45 C C 1.480 176.384 174.990 -0.143 0.000 1.535 45 C CA 0.350 59.322 59.018 -0.077 0.000 2.218 45 C CB -0.279 27.405 27.740 -0.094 0.000 3.323 45 C HN 0.700 nan 8.230 nan 0.000 0.654 46 A N 1.576 124.308 122.820 -0.146 0.000 2.979 46 A HA -0.217 4.105 4.320 0.003 0.000 0.260 46 A C 1.211 178.656 177.584 -0.232 0.000 1.282 46 A CA 1.864 53.796 52.037 -0.175 0.000 0.971 46 A CB -2.864 16.038 19.000 -0.164 0.000 1.124 46 A HN 1.815 nan 8.150 nan 0.000 0.826 47 T N -3.377 110.991 114.554 -0.310 0.000 3.206 47 T HA 0.311 4.663 4.350 0.003 0.000 0.253 47 T C 0.971 175.514 174.700 -0.261 0.000 1.042 47 T CA 0.845 62.689 62.100 -0.426 0.000 0.931 47 T CB -1.042 67.353 68.868 -0.787 0.000 1.029 47 T HN 1.674 nan 8.240 nan 0.000 0.564 48 C N 0.109 119.314 119.300 -0.157 0.000 2.849 48 C HA 0.470 4.932 4.460 0.003 0.000 0.271 48 C C 0.553 175.514 174.990 -0.048 0.000 1.519 48 C CA -1.358 57.600 59.018 -0.101 0.000 1.783 48 C CB -2.398 25.297 27.740 -0.074 0.000 2.869 48 C HN 0.592 nan 8.230 nan 0.000 0.527 49 H N 2.486 121.441 119.070 -0.192 0.000 2.964 49 H HA 0.442 5.000 4.556 0.003 0.000 0.328 49 H C 0.010 175.168 175.328 -0.283 0.000 1.030 49 H CA 1.657 57.572 56.048 -0.220 0.000 1.445 49 H CB 0.830 30.451 29.762 -0.234 0.000 1.449 49 H HN 0.698 nan 8.280 nan 0.000 0.581 50 V N 3.372 123.133 119.914 -0.255 0.000 3.159 50 V HA 0.453 4.575 4.120 0.003 0.000 0.308 50 V C -1.550 174.269 176.094 -0.457 0.000 1.190 50 V CA -1.172 60.863 62.300 -0.442 0.000 1.037 50 V CB 1.788 33.514 31.823 -0.162 0.000 1.060 50 V HN 0.576 nan 8.190 nan 0.000 0.437 51 Y N 0.917 121.140 120.300 -0.128 0.000 2.342 51 Y HA 0.686 5.239 4.550 0.005 0.000 0.338 51 Y C 0.292 176.170 175.900 -0.036 0.000 0.965 51 Y CA -1.063 56.999 58.100 -0.063 0.000 1.159 51 Y CB 1.633 40.050 38.460 -0.071 0.000 1.157 51 Y HN 0.534 nan 8.280 nan 0.000 0.486 52 V N 4.505 124.493 119.914 0.124 0.000 2.508 52 V HA -0.004 4.118 4.120 0.003 0.000 0.281 52 V C 0.639 176.799 176.094 0.109 0.000 1.041 52 V CA -0.856 61.489 62.300 0.076 0.000 1.016 52 V CB 0.567 32.434 31.823 0.075 0.000 0.984 52 V HN 0.809 nan 8.190 nan 0.000 0.478 53 N N 4.397 123.163 118.700 0.110 0.000 2.353 53 N HA -0.068 4.674 4.740 0.003 0.000 0.248 53 N C 1.503 177.110 175.510 0.162 0.000 1.240 53 N CA 0.429 53.565 53.050 0.143 0.000 0.862 53 N CB 0.791 39.394 38.487 0.193 0.000 1.086 53 N HN 0.909 nan 8.380 nan 0.000 0.453 54 E N 3.145 123.399 120.200 0.090 0.000 2.171 54 E HA -0.238 4.114 4.350 0.003 0.000 0.197 54 E C 1.266 177.869 176.600 0.004 0.000 0.997 54 E CA 1.618 58.044 56.400 0.044 0.000 0.810 54 E CB -0.322 29.386 29.700 0.014 0.000 0.738 54 E HN 0.636 nan 8.360 nan 0.000 0.467 55 A N -0.047 122.761 122.820 -0.020 0.000 2.172 55 A HA 0.012 4.334 4.320 0.003 0.000 0.216 55 A C 1.200 178.458 177.584 -0.543 0.000 1.154 55 A CA 0.687 52.567 52.037 -0.262 0.000 0.701 55 A CB -0.430 18.366 19.000 -0.340 0.000 0.789 55 A HN 0.339 nan 8.150 nan 0.000 0.465 56 F N -1.334 118.606 119.950 -0.015 0.000 2.746 56 F HA 0.053 4.581 4.527 0.002 0.000 0.320 56 F C 2.355 178.148 175.800 -0.012 0.000 1.097 56 F CA 0.658 58.647 58.000 -0.018 0.000 1.195 56 F CB -0.171 38.811 39.000 -0.029 0.000 1.056 56 F HN 0.223 nan 8.300 nan 0.000 0.562 57 T N -2.436 112.192 114.554 0.123 0.000 2.699 57 T HA -0.235 4.117 4.350 0.003 0.000 0.268 57 T C 1.544 176.279 174.700 0.057 0.000 1.036 57 T CA 1.970 64.122 62.100 0.086 0.000 1.147 57 T CB -0.328 68.576 68.868 0.059 0.000 0.862 57 T HN 0.032 nan 8.240 nan 0.000 0.446 58 D N 1.243 121.660 120.400 0.028 0.000 2.347 58 D HA 0.079 4.721 4.640 0.003 0.000 0.215 58 D C 1.771 178.080 176.300 0.015 0.000 0.976 58 D CA 0.621 54.626 54.000 0.009 0.000 0.884 58 D CB -0.007 40.781 40.800 -0.019 0.000 0.915 58 D HN 0.560 nan 8.370 nan 0.000 0.526 59 K N -0.049 120.374 120.400 0.039 0.000 2.374 59 K HA 0.105 4.427 4.320 0.003 0.000 0.196 59 K C 0.490 177.133 176.600 0.071 0.000 1.023 59 K CA -0.026 56.294 56.287 0.054 0.000 1.103 59 K CB 1.368 33.914 32.500 0.077 0.000 0.848 59 K HN -0.005 nan 8.250 nan 0.000 0.528 60 V N -1.089 118.863 119.914 0.064 0.000 2.815 60 V HA 0.527 4.649 4.120 0.003 0.000 0.314 60 V C -2.780 173.332 176.094 0.030 0.000 1.064 60 V CA -2.890 59.438 62.300 0.047 0.000 0.952 60 V CB 1.297 33.147 31.823 0.046 0.000 1.020 60 V HN -0.141 nan 8.190 nan 0.000 0.439 61 P HA 0.335 nan 4.420 nan 0.000 0.266 61 P C 0.065 177.374 177.300 0.015 0.000 1.195 61 P CA 0.437 63.546 63.100 0.015 0.000 0.768 61 P CB 0.361 32.068 31.700 0.011 0.000 0.838 62 A N 2.852 125.679 122.820 0.012 0.000 2.507 62 A HA 0.415 4.737 4.320 0.003 0.000 0.235 62 A C 0.516 178.106 177.584 0.009 0.000 1.070 62 A CA 0.148 52.192 52.037 0.012 0.000 0.768 62 A CB -0.337 18.669 19.000 0.009 0.000 1.011 62 A HN 0.622 nan 8.150 nan 0.000 0.502 63 A N 2.169 124.995 122.820 0.009 0.000 2.450 63 A HA 0.459 4.780 4.320 0.003 0.000 0.255 63 A C 0.602 178.187 177.584 0.001 0.000 1.096 63 A CA -0.121 51.918 52.037 0.004 0.000 0.778 63 A CB -0.428 18.575 19.000 0.004 0.000 1.031 63 A HN 1.102 nan 8.150 nan 0.000 0.494 64 N N 1.694 120.393 118.700 -0.002 0.000 2.366 64 N HA 0.145 4.887 4.740 0.003 0.000 0.277 64 N C 0.357 175.865 175.510 -0.005 0.000 1.275 64 N CA 0.008 53.057 53.050 -0.002 0.000 0.964 64 N CB 0.153 38.639 38.487 -0.003 0.000 1.167 64 N HN 0.628 nan 8.380 nan 0.000 0.568 65 E N -1.104 119.094 120.200 -0.004 0.000 2.150 65 E HA -0.126 4.226 4.350 0.003 0.000 0.193 65 E C 1.740 178.335 176.600 -0.009 0.000 0.985 65 E CA 0.586 56.983 56.400 -0.006 0.000 0.814 65 E CB -0.017 29.680 29.700 -0.004 0.000 0.752 65 E HN 0.516 nan 8.360 nan 0.000 0.466 66 R N 1.240 121.734 120.500 -0.009 0.000 2.075 66 R HA -0.183 4.159 4.340 0.003 0.000 0.232 66 R C 2.254 178.543 176.300 -0.018 0.000 1.126 66 R CA 1.622 57.715 56.100 -0.012 0.000 0.963 66 R CB 0.010 30.304 30.300 -0.010 0.000 0.858 66 R HN 0.161 nan 8.270 nan 0.000 0.435 67 E N 0.350 120.539 120.200 -0.018 0.000 2.047 67 E HA -0.187 4.165 4.350 0.003 0.000 0.191 67 E C 1.923 178.504 176.600 -0.030 0.000 0.987 67 E CA 1.244 57.629 56.400 -0.026 0.000 0.799 67 E CB 0.006 29.695 29.700 -0.019 0.000 0.752 67 E HN 0.255 nan 8.360 nan 0.000 0.449 68 I N 1.425 121.983 120.570 -0.021 0.000 2.208 68 I HA -0.198 3.974 4.170 0.003 0.000 0.245 68 I C 2.578 178.679 176.117 -0.026 0.000 1.097 68 I CA 1.649 62.937 61.300 -0.021 0.000 1.363 68 I CB -1.671 36.323 38.000 -0.011 0.000 1.051 68 I HN 0.331 nan 8.210 nan 0.000 0.413 69 G N 0.330 109.116 108.800 -0.022 0.000 2.422 69 G HA2 -0.223 3.739 3.960 0.003 0.000 0.218 69 G HA3 -0.223 3.739 3.960 0.003 0.000 0.218 69 G C 1.638 176.518 174.900 -0.032 0.000 1.146 69 G CA 0.372 45.459 45.100 -0.022 0.000 0.769 69 G HN 0.151 nan 8.290 nan 0.000 0.547 70 M N 0.090 119.666 119.600 -0.041 0.000 2.200 70 M HA 0.194 4.676 4.480 0.003 0.000 0.265 70 M C 2.612 178.859 176.300 -0.088 0.000 1.066 70 M CA 0.694 55.959 55.300 -0.058 0.000 1.127 70 M CB -0.987 31.576 32.600 -0.061 0.000 1.379 70 M HN 0.178 nan 8.290 nan 0.000 0.420 71 L N -0.141 121.025 121.223 -0.095 0.000 2.187 71 L HA -0.224 4.118 4.340 0.003 0.000 0.213 71 L C 2.405 179.204 176.870 -0.119 0.000 1.100 71 L CA 1.108 55.864 54.840 -0.141 0.000 0.765 71 L CB -0.557 41.440 42.059 -0.105 0.000 0.904 71 L HN 0.416 nan 8.230 nan 0.000 0.437 72 E N 0.246 120.404 120.200 -0.069 0.000 2.160 72 E HA -0.191 4.161 4.350 0.003 0.000 0.195 72 E C 1.795 178.366 176.600 -0.049 0.000 0.991 72 E CA 1.112 57.484 56.400 -0.046 0.000 0.810 72 E CB -0.026 29.658 29.700 -0.026 0.000 0.742 72 E HN 0.489 nan 8.360 nan 0.000 0.466 73 G N 1.224 109.988 108.800 -0.060 0.000 3.284 73 G HA2 0.132 4.094 3.960 0.003 0.000 0.236 73 G HA3 0.132 4.094 3.960 0.003 0.000 0.236 73 G C 0.496 175.354 174.900 -0.070 0.000 1.158 73 G CA 0.252 45.324 45.100 -0.046 0.000 0.774 73 G HN 0.171 nan 8.290 nan 0.000 0.545 74 V N -0.568 119.264 119.914 -0.137 0.000 2.901 74 V HA 0.274 4.396 4.120 0.003 0.000 0.307 74 V C 1.436 177.506 176.094 -0.040 0.000 1.084 74 V CA 0.883 63.078 62.300 -0.175 0.000 1.184 74 V CB 0.639 32.178 31.823 -0.473 0.000 0.941 74 V HN 0.240 nan 8.190 nan 0.000 0.493 75 T N 0.544 115.103 114.554 0.009 0.000 3.054 75 T HA 0.428 4.780 4.350 0.003 0.000 0.259 75 T C 0.860 175.612 174.700 0.086 0.000 1.092 75 T CA 0.514 62.646 62.100 0.053 0.000 1.121 75 T CB -0.023 68.888 68.868 0.071 0.000 0.912 75 T HN 1.448 nan 8.240 nan 0.000 0.489 76 A N 1.279 124.181 122.820 0.137 0.000 2.240 76 A HA 0.529 4.851 4.320 0.003 0.000 0.292 76 A C 0.189 177.907 177.584 0.224 0.000 1.121 76 A CA -0.740 51.400 52.037 0.171 0.000 0.851 76 A CB 0.221 19.333 19.000 0.185 0.000 1.167 76 A HN 0.500 nan 8.150 nan 0.000 0.503 77 E N -0.375 119.970 120.200 0.243 0.000 2.415 77 E HA 0.201 4.553 4.350 0.003 0.000 0.263 77 E C -0.931 175.882 176.600 0.355 0.000 0.995 77 E CA -0.317 56.213 56.400 0.217 0.000 0.915 77 E CB 0.314 30.092 29.700 0.130 0.000 0.951 77 E HN 0.459 nan 8.360 nan 0.000 0.449 78 L N 5.296 126.659 121.223 0.232 0.000 2.319 78 L HA 0.270 4.612 4.340 0.003 0.000 0.280 78 L C -0.766 176.227 176.870 0.205 0.000 1.099 78 L CA 0.401 55.387 54.840 0.243 0.000 0.828 78 L CB 0.519 42.631 42.059 0.089 0.000 1.150 78 L HN 0.481 nan 8.230 nan 0.000 0.442 79 K N 4.930 125.495 120.400 0.275 0.000 2.352 79 K HA 0.516 4.838 4.320 0.003 0.000 0.240 79 K C -2.015 174.659 176.600 0.122 0.000 1.017 79 K CA -1.616 54.740 56.287 0.115 0.000 0.851 79 K CB 1.071 33.534 32.500 -0.062 0.000 1.261 79 K HN 0.234 nan 8.250 nan 0.000 0.451 80 P HA -0.158 nan 4.420 nan 0.000 0.218 80 P C 0.282 177.630 177.300 0.082 0.000 1.148 80 P CA 1.310 64.444 63.100 0.056 0.000 0.822 80 P CB 0.082 31.798 31.700 0.027 0.000 0.784 81 N N -2.000 116.765 118.700 0.109 0.000 2.268 81 N HA 0.035 4.777 4.740 0.003 0.000 0.204 81 N C -0.210 175.436 175.510 0.226 0.000 1.124 81 N CA 0.070 53.204 53.050 0.140 0.000 0.838 81 N CB -0.573 37.984 38.487 0.117 0.000 0.994 81 N HN -0.145 nan 8.380 nan 0.000 0.489 82 S N 1.269 117.149 115.700 0.299 0.000 2.549 82 S HA 0.300 4.772 4.470 0.003 0.000 0.283 82 S C 0.196 174.905 174.600 0.181 0.000 1.320 82 S CA -0.255 58.159 58.200 0.358 0.000 1.058 82 S CB 0.801 64.284 63.200 0.471 0.000 0.882 82 S HN 0.240 nan 8.310 nan 0.000 0.498 83 R N 1.240 121.829 120.500 0.149 0.000 2.764 83 R HA 0.429 4.771 4.340 0.003 0.000 0.270 83 R C -1.314 175.020 176.300 0.057 0.000 1.014 83 R CA -0.784 55.357 56.100 0.068 0.000 0.904 83 R CB 0.862 31.187 30.300 0.042 0.000 1.236 83 R HN 0.520 nan 8.270 nan 0.000 0.466 84 L N 2.039 123.266 121.223 0.007 0.000 2.255 84 L HA 0.216 4.558 4.340 0.003 0.000 0.289 84 L C 1.650 178.513 176.870 -0.012 0.000 1.046 84 L CA -0.597 54.234 54.840 -0.016 0.000 0.816 84 L CB 0.948 42.982 42.059 -0.040 0.000 1.197 84 L HN 0.858 nan 8.230 nan 0.000 0.427 85 C N -0.511 118.781 119.300 -0.012 0.000 2.466 85 C HA -0.079 4.383 4.460 0.003 0.000 0.283 85 C C 2.480 177.467 174.990 -0.004 0.000 1.472 85 C CA -0.054 58.960 59.018 -0.007 0.000 1.765 85 C CB -1.985 25.761 27.740 0.010 0.000 1.724 85 C HN 0.987 nan 8.230 nan 0.000 0.560 86 C N -0.862 118.430 119.300 -0.014 0.000 2.522 86 C HA 0.091 4.553 4.460 0.003 0.000 0.271 86 C C 2.311 177.295 174.990 -0.010 0.000 1.425 86 C CA 0.363 59.374 59.018 -0.012 0.000 1.751 86 C CB -1.290 26.438 27.740 -0.021 0.000 1.775 86 C HN 0.645 nan 8.230 nan 0.000 0.557 87 Q N 0.920 120.713 119.800 -0.011 0.000 2.392 87 Q HA 0.394 4.736 4.340 0.003 0.000 0.203 87 Q C 0.470 176.467 176.000 -0.005 0.000 0.917 87 Q CA 0.420 56.219 55.803 -0.008 0.000 0.939 87 Q CB 0.274 29.008 28.738 -0.008 0.000 1.063 87 Q HN 0.752 nan 8.270 nan 0.000 0.516 88 I N 2.165 122.731 120.570 -0.007 0.000 2.307 88 I HA 0.207 4.379 4.170 0.003 0.000 0.289 88 I C -0.417 175.694 176.117 -0.011 0.000 1.021 88 I CA -0.617 60.676 61.300 -0.010 0.000 1.224 88 I CB 0.945 38.931 38.000 -0.024 0.000 1.376 88 I HN -0.182 nan 8.210 nan 0.000 0.470 89 I N 6.498 127.064 120.570 -0.007 0.000 2.336 89 I HA 0.273 4.445 4.170 0.003 0.000 0.292 89 I C 0.301 176.412 176.117 -0.008 0.000 0.991 89 I CA -0.854 60.443 61.300 -0.005 0.000 1.227 89 I CB 1.276 39.276 38.000 -0.001 0.000 1.366 89 I HN 0.565 nan 8.210 nan 0.000 0.466 90 M N 6.513 126.106 119.600 -0.012 0.000 2.245 90 M HA 0.215 4.697 4.480 0.003 0.000 0.344 90 M C 0.238 176.534 176.300 -0.007 0.000 1.170 90 M CA 0.583 55.872 55.300 -0.017 0.000 1.135 90 M CB 0.262 32.851 32.600 -0.018 0.000 1.574 90 M HN 0.840 nan 8.290 nan 0.000 0.452 91 T N 2.132 116.684 114.554 -0.004 0.000 2.864 91 T HA 0.652 5.004 4.350 0.003 0.000 0.299 91 T C -2.538 172.167 174.700 0.008 0.000 1.166 91 T CA -1.471 60.632 62.100 0.005 0.000 1.007 91 T CB 1.493 70.369 68.868 0.013 0.000 1.219 91 T HN 0.441 nan 8.240 nan 0.000 0.506 92 P HA -0.032 nan 4.420 nan 0.000 0.220 92 P C 1.194 178.511 177.300 0.028 0.000 1.148 92 P CA 0.817 63.926 63.100 0.015 0.000 0.803 92 P CB 0.081 31.788 31.700 0.013 0.000 0.782 93 E N -0.363 119.857 120.200 0.035 0.000 2.478 93 E HA -0.038 4.314 4.350 0.003 0.000 0.198 93 E C 1.423 178.083 176.600 0.100 0.000 1.046 93 E CA 0.596 57.028 56.400 0.054 0.000 0.870 93 E CB -0.816 28.910 29.700 0.043 0.000 0.818 93 E HN 0.375 nan 8.360 nan 0.000 0.527 94 L N 1.292 122.563 121.223 0.081 0.000 2.667 94 L HA 0.167 4.509 4.340 0.003 0.000 0.232 94 L C 0.440 177.325 176.870 0.025 0.000 1.138 94 L CA -0.496 54.406 54.840 0.103 0.000 0.921 94 L CB -0.097 41.968 42.059 0.011 0.000 1.180 94 L HN -0.102 nan 8.230 nan 0.000 0.487 95 D N 0.645 121.071 120.400 0.045 0.000 2.533 95 D HA 0.203 4.845 4.640 0.003 0.000 0.236 95 D C 1.326 177.640 176.300 0.024 0.000 1.137 95 D CA 1.630 55.635 54.000 0.008 0.000 0.867 95 D CB 0.648 41.465 40.800 0.027 0.000 1.170 95 D HN 0.300 nan 8.370 nan 0.000 0.474 96 G N 3.301 112.057 108.800 -0.074 0.000 2.195 96 G HA2 -0.290 3.672 3.960 0.003 0.000 0.246 96 G HA3 -0.290 3.672 3.960 0.003 0.000 0.246 96 G C 0.641 175.314 174.900 -0.378 0.000 0.984 96 G CA -0.046 45.011 45.100 -0.072 0.000 0.633 96 G HN 0.726 nan 8.290 nan 0.000 0.525 97 I N 1.543 121.631 120.570 -0.803 0.000 2.845 97 I HA 0.323 4.495 4.170 0.003 0.000 0.296 97 I C 0.264 175.912 176.117 -0.782 0.000 1.216 97 I CA 0.089 60.476 61.300 -1.523 0.000 1.438 97 I CB 0.594 37.935 38.000 -1.098 0.000 1.342 97 I HN -0.019 nan 8.210 nan 0.000 0.577 98 V N 8.007 127.533 119.914 -0.646 0.000 2.495 98 V HA 0.444 4.566 4.120 0.003 0.000 0.298 98 V C -0.299 175.652 176.094 -0.240 0.000 1.031 98 V CA -0.505 61.610 62.300 -0.309 0.000 0.871 98 V CB 1.679 33.435 31.823 -0.112 0.000 0.988 98 V HN 0.604 nan 8.190 nan 0.000 0.432 99 V N 0.955 120.716 119.914 -0.255 0.000 2.735 99 V HA 0.730 4.852 4.120 0.003 0.000 0.310 99 V C -0.892 175.160 176.094 -0.070 0.000 1.061 99 V CA -0.801 61.403 62.300 -0.160 0.000 0.913 99 V CB 2.029 33.719 31.823 -0.221 0.000 1.005 99 V HN 0.770 nan 8.190 nan 0.000 0.428 100 D N 2.453 122.862 120.400 0.016 0.000 2.168 100 D HA 0.623 5.264 4.640 0.003 0.000 0.246 100 D C -0.483 175.827 176.300 0.016 0.000 1.050 100 D CA -0.173 53.871 54.000 0.073 0.000 0.857 100 D CB 2.077 42.978 40.800 0.169 0.000 1.169 100 D HN 0.622 nan 8.370 nan 0.000 0.453 101 V N 4.388 124.306 119.914 0.007 0.000 2.427 101 V HA 0.405 4.527 4.120 0.003 0.000 0.286 101 V C -1.823 174.243 176.094 -0.048 0.000 1.034 101 V CA -1.577 60.668 62.300 -0.091 0.000 0.893 101 V CB 1.322 33.113 31.823 -0.053 0.000 0.982 101 V HN 0.527 nan 8.190 nan 0.000 0.452 102 P HA 0.096 nan 4.420 nan 0.000 0.273 102 P C 0.114 177.401 177.300 -0.021 0.000 1.250 102 P CA -0.104 62.961 63.100 -0.058 0.000 0.793 102 P CB 0.794 32.346 31.700 -0.246 0.000 1.011 103 D N 0.135 120.498 120.400 -0.061 0.000 2.363 103 D HA -0.087 4.555 4.640 0.003 0.000 0.220 103 D C 0.458 176.668 176.300 -0.149 0.000 0.994 103 D CA 0.697 54.509 54.000 -0.314 0.000 0.890 103 D CB 0.252 40.730 40.800 -0.535 0.000 0.906 103 D HN 0.530 nan 8.370 nan 0.000 0.530 104 R N -2.029 118.439 120.500 -0.052 0.000 2.663 104 R HA 0.342 4.684 4.340 0.003 0.000 0.267 104 R C -0.256 176.038 176.300 -0.010 0.000 1.038 104 R CA -0.801 55.301 56.100 0.003 0.000 0.886 104 R CB 0.862 31.185 30.300 0.037 0.000 1.249 104 R HN -0.285 nan 8.270 nan 0.000 0.463 105 Q N 0.343 120.119 119.800 -0.039 0.000 2.369 105 Q HA 0.183 4.525 4.340 0.003 0.000 0.254 105 Q C -0.285 175.583 176.000 -0.220 0.000 0.858 105 Q CA 0.746 56.435 55.803 -0.191 0.000 0.961 105 Q CB 0.633 29.148 28.738 -0.373 0.000 1.119 105 Q HN 0.553 nan 8.270 nan 0.000 0.538 106 W N 0.000 121.309 121.300 0.014 0.000 2.388 106 W HA 0.000 4.661 4.660 0.002 0.000 0.303 106 W CA 0.000 57.351 57.345 0.010 0.000 1.226 106 W CB 0.000 29.465 29.460 0.009 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535