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 1vq5_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.260 114.437 115.700 -0.005 0.000 2.501 2 S HA 0.315 4.785 4.470 -0.000 0.000 0.220 2 S C 0.708 175.305 174.600 -0.005 0.000 0.997 2 S CA 0.813 59.010 58.200 -0.005 0.000 0.919 2 S CB -0.223 62.974 63.200 -0.006 0.000 0.778 2 S HN 0.756 nan 8.310 nan 0.000 0.523 3 S N 0.442 116.138 115.700 -0.006 0.000 2.651 3 S HA 0.634 5.104 4.470 -0.000 0.000 0.279 3 S C -0.782 173.816 174.600 -0.004 0.000 1.148 3 S CA -0.868 57.329 58.200 -0.005 0.000 0.837 3 S CB 1.371 64.566 63.200 -0.008 0.000 1.138 3 S HN 0.124 nan 8.310 nan 0.000 0.478 4 N N -0.249 118.450 118.700 -0.001 0.000 2.517 4 N HA 0.336 5.076 4.740 -0.000 0.000 0.285 4 N C 0.225 175.741 175.510 0.010 0.000 1.528 4 N CA 0.008 53.061 53.050 0.005 0.000 0.892 4 N CB 0.484 38.976 38.487 0.007 0.000 1.356 4 N HN 0.913 nan 8.380 nan 0.000 0.495 5 G N 0.339 109.138 108.800 -0.003 0.000 2.616 5 G HA2 0.210 4.170 3.960 -0.000 0.000 0.268 5 G HA3 0.210 4.170 3.960 -0.000 0.000 0.268 5 G C -1.324 173.561 174.900 -0.025 0.000 1.213 5 G CA -0.904 44.189 45.100 -0.010 0.000 0.926 5 G HN 0.099 nan 8.290 nan 0.000 0.523 6 P HA -0.048 nan 4.420 nan 0.000 0.215 6 P C 1.525 178.672 177.300 -0.256 0.000 1.153 6 P CA 0.889 63.852 63.100 -0.227 0.000 0.853 6 P CB 0.102 31.633 31.700 -0.282 0.000 0.788 7 L N -0.832 120.293 121.223 -0.164 0.000 2.627 7 L HA 0.099 4.439 4.340 -0.000 0.000 0.232 7 L C 1.100 177.919 176.870 -0.085 0.000 1.150 7 L CA -0.108 54.651 54.840 -0.134 0.000 0.917 7 L CB -0.816 41.178 42.059 -0.109 0.000 1.104 7 L HN 0.042 nan 8.230 nan 0.000 0.445 8 E N 2.022 122.182 120.200 -0.066 0.000 2.351 8 E HA 0.043 4.393 4.350 -0.000 0.000 0.266 8 E C 0.980 177.560 176.600 -0.034 0.000 1.031 8 E CA 0.820 57.197 56.400 -0.038 0.000 0.911 8 E CB 0.752 30.439 29.700 -0.021 0.000 0.986 8 E HN 0.407 nan 8.360 nan 0.000 0.446 9 G N 3.902 112.684 108.800 -0.029 0.000 2.160 9 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 9 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 9 G C 0.645 175.528 174.900 -0.029 0.000 1.008 9 G CA 0.850 45.935 45.100 -0.024 0.000 0.724 9 G HN 0.686 nan 8.290 nan 0.000 0.514 10 T N -2.691 111.838 114.554 -0.042 0.000 3.092 10 T HA 0.314 4.664 4.350 -0.000 0.000 0.258 10 T C 1.792 176.468 174.700 -0.040 0.000 1.031 10 T CA 0.770 62.841 62.100 -0.048 0.000 0.925 10 T CB 0.326 69.147 68.868 -0.078 0.000 1.036 10 T HN 0.416 nan 8.240 nan 0.000 0.544 11 R N 1.438 121.919 120.500 -0.032 0.000 2.134 11 R HA -0.137 4.203 4.340 -0.000 0.000 0.248 11 R C 2.281 178.568 176.300 -0.021 0.000 1.143 11 R CA 2.313 58.397 56.100 -0.026 0.000 0.957 11 R CB -1.132 29.156 30.300 -0.020 0.000 0.867 11 R HN 0.536 nan 8.270 nan 0.000 0.441 12 G N 1.247 110.037 108.800 -0.017 0.000 2.404 12 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.213 12 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.213 12 G C 1.350 176.243 174.900 -0.011 0.000 1.189 12 G CA 0.790 45.883 45.100 -0.012 0.000 0.796 12 G HN 0.532 nan 8.290 nan 0.000 0.532 13 K N 0.117 120.509 120.400 -0.013 0.000 2.442 13 K HA 0.201 4.521 4.320 -0.000 0.000 0.198 13 K C 1.433 178.020 176.600 -0.023 0.000 1.042 13 K CA 0.693 56.974 56.287 -0.010 0.000 0.958 13 K CB -0.145 32.352 32.500 -0.005 0.000 0.766 13 K HN 0.328 nan 8.250 nan 0.000 0.474 14 L N 0.854 122.055 121.223 -0.036 0.000 2.965 14 L HA 0.286 4.625 4.340 -0.000 0.000 0.254 14 L C -0.064 176.788 176.870 -0.030 0.000 1.220 14 L CA -0.416 54.395 54.840 -0.048 0.000 1.023 14 L CB 0.379 42.392 42.059 -0.076 0.000 1.355 14 L HN 0.139 nan 8.230 nan 0.000 0.545 15 K N 0.587 120.977 120.400 -0.017 0.000 2.318 15 K HA 0.376 4.696 4.320 -0.000 0.000 0.249 15 K C -0.693 175.906 176.600 -0.002 0.000 0.942 15 K CA -0.594 55.687 56.287 -0.010 0.000 0.808 15 K CB 2.102 34.595 32.500 -0.011 0.000 1.189 15 K HN -0.007 nan 8.250 nan 0.000 0.428 16 N N 1.625 120.325 118.700 0.001 0.000 2.495 16 N HA 0.161 4.901 4.740 -0.000 0.000 0.280 16 N C -1.076 174.436 175.510 0.004 0.000 1.168 16 N CA -0.681 52.373 53.050 0.005 0.000 0.978 16 N CB 0.952 39.443 38.487 0.007 0.000 1.191 16 N HN 0.255 nan 8.380 nan 0.000 0.497 17 K N 1.576 121.979 120.400 0.005 0.000 2.237 17 K HA 0.143 4.463 4.320 -0.000 0.000 0.270 17 K C -1.687 174.915 176.600 0.004 0.000 1.015 17 K CA -1.603 54.687 56.287 0.004 0.000 0.949 17 K CB 0.615 33.118 32.500 0.005 0.000 0.976 17 K HN 0.268 nan 8.250 nan 0.000 0.472 18 P HA -0.222 nan 4.420 nan 0.000 0.218 18 P C 0.541 177.843 177.300 0.003 0.000 1.152 18 P CA 1.533 64.634 63.100 0.002 0.000 0.857 18 P CB 0.237 31.938 31.700 0.001 0.000 0.787 19 R N -0.778 119.724 120.500 0.004 0.000 2.115 19 R HA -0.062 4.278 4.340 -0.000 0.000 0.226 19 R C 1.171 177.474 176.300 0.005 0.000 1.100 19 R CA 1.200 57.303 56.100 0.004 0.000 0.980 19 R CB -0.445 29.857 30.300 0.004 0.000 0.875 19 R HN 0.270 nan 8.270 nan 0.000 0.445 20 D N 0.443 120.847 120.400 0.006 0.000 2.349 20 D HA -0.066 4.574 4.640 -0.000 0.000 0.224 20 D C 0.628 176.933 176.300 0.008 0.000 1.029 20 D CA 0.184 54.189 54.000 0.008 0.000 0.879 20 D CB -0.009 40.798 40.800 0.011 0.000 0.906 20 D HN 0.072 nan 8.370 nan 0.000 0.528 21 R N 1.111 121.615 120.500 0.006 0.000 2.811 21 R HA 0.252 4.592 4.340 -0.000 0.000 0.265 21 R C 0.624 176.928 176.300 0.005 0.000 1.026 21 R CA 1.080 57.183 56.100 0.005 0.000 1.142 21 R CB 0.167 30.469 30.300 0.003 0.000 1.027 21 R HN 0.211 nan 8.270 nan 0.000 0.465 22 G N 1.129 109.933 108.800 0.005 0.000 2.730 22 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 22 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 22 G C -0.586 174.318 174.900 0.006 0.000 1.343 22 G CA -0.339 44.764 45.100 0.005 0.000 0.826 22 G HN 0.696 nan 8.290 nan 0.000 0.582 23 T N 1.675 116.233 114.554 0.006 0.000 2.923 23 T HA 0.350 4.700 4.350 -0.000 0.000 0.309 23 T C 1.150 175.853 174.700 0.004 0.000 1.059 23 T CA 1.032 63.136 62.100 0.006 0.000 1.133 23 T CB 0.275 69.146 68.868 0.005 0.000 1.053 23 T HN 0.988 nan 8.240 nan 0.000 0.530 24 S N 3.741 119.442 115.700 0.002 0.000 2.646 24 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 24 S C -2.111 172.488 174.600 -0.001 0.000 1.222 24 S CA -1.204 56.996 58.200 0.000 0.000 1.014 24 S CB 0.687 63.883 63.200 -0.006 0.000 0.991 24 S HN 0.498 nan 8.310 nan 0.000 0.533 25 P HA 0.217 nan 4.420 nan 0.000 0.268 25 P C -2.012 175.287 177.300 -0.001 0.000 1.204 25 P CA -1.018 62.083 63.100 0.001 0.000 0.768 25 P CB 0.026 31.728 31.700 0.003 0.000 0.842 26 P HA -0.186 nan 4.420 nan 0.000 0.222 26 P C 1.540 178.840 177.300 -0.001 0.000 1.147 26 P CA 0.835 63.935 63.100 -0.000 0.000 0.790 26 P CB 0.154 31.854 31.700 0.001 0.000 0.780 27 Q N 1.406 121.205 119.800 -0.003 0.000 1.978 27 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 27 Q C 2.215 178.211 176.000 -0.007 0.000 1.013 27 Q CA 2.321 58.120 55.803 -0.007 0.000 0.869 27 Q CB -0.709 28.025 28.738 -0.006 0.000 0.953 27 Q HN 0.240 nan 8.270 nan 0.000 0.415 28 R N -0.454 120.048 120.500 0.003 0.000 2.285 28 R HA 0.055 4.395 4.340 -0.000 0.000 0.213 28 R C 1.640 177.960 176.300 0.034 0.000 1.068 28 R CA 1.049 57.160 56.100 0.019 0.000 1.004 28 R CB -0.372 29.951 30.300 0.037 0.000 0.873 28 R HN 0.254 nan 8.270 nan 0.000 0.467 29 A N 1.019 123.850 122.820 0.018 0.000 2.169 29 A HA 0.122 4.442 4.320 -0.000 0.000 0.212 29 A C 1.681 179.297 177.584 0.053 0.000 1.153 29 A CA 0.488 52.541 52.037 0.027 0.000 0.756 29 A CB 0.379 19.382 19.000 0.005 0.000 0.813 29 A HN 0.193 nan 8.150 nan 0.000 0.471 30 V N -0.503 119.429 119.914 0.030 0.000 3.477 30 V HA 0.099 4.219 4.120 -0.000 0.000 0.297 30 V C 0.489 176.579 176.094 -0.006 0.000 1.433 30 V CA -0.046 62.269 62.300 0.026 0.000 1.052 30 V CB -0.331 31.496 31.823 0.006 0.000 0.895 30 V HN 0.450 nan 8.190 nan 0.000 0.438 31 E N 2.345 122.514 120.200 -0.052 0.000 2.481 31 E HA -0.006 4.344 4.350 -0.000 0.000 0.263 31 E C -0.050 176.368 176.600 -0.303 0.000 0.992 31 E CA 0.624 56.882 56.400 -0.238 0.000 0.938 31 E CB 0.331 29.824 29.700 -0.345 0.000 0.933 31 E HN 0.340 nan 8.360 nan 0.000 0.453 32 E N 3.159 123.125 120.200 -0.391 0.000 2.171 32 E HA 0.326 4.676 4.350 -0.000 0.000 0.271 32 E C -0.776 175.546 176.600 -0.464 0.000 0.916 32 E CA -0.471 55.819 56.400 -0.184 0.000 0.774 32 E CB 0.824 30.500 29.700 -0.039 0.000 1.128 32 E HN 0.341 nan 8.360 nan 0.000 0.403 33 F N 0.681 120.659 119.950 0.047 0.000 2.556 33 F HA 0.367 4.894 4.527 -0.000 0.000 0.327 33 F C 0.627 176.463 175.800 0.060 0.000 1.059 33 F CA -0.847 57.089 58.000 -0.107 0.000 0.953 33 F CB 1.559 40.281 39.000 -0.462 0.000 1.227 33 F HN 0.104 nan 8.300 nan 0.000 0.478 34 D N 0.275 120.798 120.400 0.206 0.000 2.252 34 D HA 0.191 4.831 4.640 -0.000 0.000 0.245 34 D C -1.167 175.201 176.300 0.112 0.000 1.009 34 D CA -0.514 53.572 54.000 0.145 0.000 0.870 34 D CB 1.569 42.418 40.800 0.082 0.000 1.251 34 D HN 0.379 nan 8.370 nan 0.000 0.460 35 D N 0.090 120.549 120.400 0.098 0.000 2.583 35 D HA 0.298 4.938 4.640 -0.000 0.000 0.232 35 D C 1.514 177.833 176.300 0.031 0.000 1.128 35 D CA 1.200 55.237 54.000 0.062 0.000 0.859 35 D CB 0.540 41.370 40.800 0.049 0.000 1.169 35 D HN 0.690 nan 8.370 nan 0.000 0.481 36 G N 2.218 111.022 108.800 0.007 0.000 2.254 36 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 36 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 36 G C 0.279 175.164 174.900 -0.025 0.000 1.003 36 G CA -0.304 44.790 45.100 -0.010 0.000 0.622 36 G HN 0.534 nan 8.290 nan 0.000 0.507 37 E N 1.524 121.714 120.200 -0.017 0.000 2.384 37 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 37 E C 0.020 176.554 176.600 -0.110 0.000 1.012 37 E CA 0.039 56.419 56.400 -0.034 0.000 0.901 37 E CB 0.494 30.214 29.700 0.033 0.000 0.967 37 E HN 0.080 nan 8.360 nan 0.000 0.435 38 K N 2.446 122.770 120.400 -0.128 0.000 2.276 38 K HA 0.219 4.539 4.320 -0.000 0.000 0.285 38 K C -0.361 176.059 176.600 -0.300 0.000 1.062 38 K CA -0.329 55.840 56.287 -0.195 0.000 0.918 38 K CB 1.034 33.429 32.500 -0.174 0.000 1.055 38 K HN 0.338 nan 8.250 nan 0.000 0.477 39 V N 0.164 119.861 119.914 -0.362 0.000 2.656 39 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 39 V C -0.401 175.490 176.094 -0.338 0.000 1.051 39 V CA -1.071 60.963 62.300 -0.443 0.000 0.893 39 V CB 1.370 32.805 31.823 -0.646 0.000 0.999 39 V HN 0.725 nan 8.190 nan 0.000 0.426 40 H N 3.399 122.380 119.070 -0.148 0.000 2.548 40 H HA 0.632 5.188 4.556 -0.000 0.000 0.331 40 H C -0.787 174.489 175.328 -0.087 0.000 1.093 40 H CA -0.415 55.578 56.048 -0.090 0.000 1.367 40 H CB 1.625 31.369 29.762 -0.031 0.000 1.455 40 H HN 0.527 nan 8.280 nan 0.000 0.519 41 L N 3.474 124.726 121.223 0.048 0.000 2.295 41 L HA 0.363 4.702 4.340 -0.000 0.000 0.285 41 L C -0.370 176.656 176.870 0.260 0.000 1.035 41 L CA -0.254 54.589 54.840 0.004 0.000 0.806 41 L CB 1.034 42.837 42.059 -0.427 0.000 1.214 41 L HN 0.551 nan 8.230 nan 0.000 0.426 42 K N 3.781 124.455 120.400 0.456 0.000 2.606 42 K HA 0.461 4.781 4.320 -0.000 0.000 0.259 42 K C -1.387 175.439 176.600 0.377 0.000 1.001 42 K CA -0.261 56.255 56.287 0.382 0.000 0.881 42 K CB 0.780 33.403 32.500 0.206 0.000 1.288 42 K HN 0.434 nan 8.250 nan 0.000 0.452 43 I N 2.769 123.448 120.570 0.182 0.000 2.588 43 I HA 0.089 4.259 4.170 -0.000 0.000 0.283 43 I C 0.220 176.468 176.117 0.217 0.000 1.119 43 I CA -0.070 61.260 61.300 0.050 0.000 1.419 43 I CB 0.669 38.457 38.000 -0.354 0.000 1.394 43 I HN 0.615 nan 8.210 nan 0.000 0.562 44 D N 8.859 129.527 120.400 0.446 0.000 2.347 44 D HA 0.189 4.829 4.640 -0.000 0.000 0.235 44 D C -1.724 174.661 176.300 0.141 0.000 1.149 44 D CA -2.184 51.927 54.000 0.184 0.000 0.850 44 D CB 1.685 42.515 40.800 0.050 0.000 1.061 44 D HN 0.179 nan 8.370 nan 0.000 0.487 45 P HA -0.121 nan 4.420 nan 0.000 0.218 45 P C 0.884 178.205 177.300 0.034 0.000 1.146 45 P CA 1.022 64.139 63.100 0.029 0.000 0.820 45 P CB 0.374 32.082 31.700 0.014 0.000 0.778 46 S N -1.763 113.962 115.700 0.041 0.000 2.528 46 S HA 0.053 4.523 4.470 -0.000 0.000 0.219 46 S C 0.762 175.387 174.600 0.042 0.000 0.985 46 S CA 0.224 58.442 58.200 0.030 0.000 0.914 46 S CB -0.037 63.174 63.200 0.019 0.000 0.776 46 S HN -0.074 nan 8.310 nan 0.000 0.526 47 V N 3.743 123.705 119.914 0.080 0.000 2.294 47 V HA 0.223 4.343 4.120 -0.000 0.000 0.272 47 V C -1.826 174.368 176.094 0.166 0.000 1.027 47 V CA -1.640 60.721 62.300 0.102 0.000 0.823 47 V CB 1.126 32.963 31.823 0.023 0.000 1.030 47 V HN 0.112 nan 8.190 nan 0.000 0.457 48 P HA -0.066 nan 4.420 nan 0.000 0.214 48 P C 0.473 177.811 177.300 0.063 0.000 1.162 48 P CA 1.004 64.133 63.100 0.050 0.000 0.879 48 P CB 0.160 31.876 31.700 0.028 0.000 0.786 49 N N -0.637 118.123 118.700 0.101 0.000 2.354 49 N HA 0.181 4.921 4.740 -0.000 0.000 0.246 49 N C 1.299 176.929 175.510 0.200 0.000 1.285 49 N CA 1.024 54.139 53.050 0.109 0.000 0.925 49 N CB -0.425 38.115 38.487 0.088 0.000 1.174 49 N HN 0.165 nan 8.380 nan 0.000 0.478 50 G N 0.142 109.030 108.800 0.147 0.000 2.203 50 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 50 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 50 G C 0.254 175.249 174.900 0.158 0.000 1.012 50 G CA 0.408 45.630 45.100 0.204 0.000 0.749 50 G HN 0.570 nan 8.290 nan 0.000 0.512 51 R N -1.024 119.419 120.500 -0.095 0.000 2.580 51 R HA 0.689 5.029 4.340 -0.000 0.000 0.267 51 R C 0.622 176.864 176.300 -0.096 0.000 1.125 51 R CA 0.193 56.045 56.100 -0.414 0.000 1.188 51 R CB 0.348 30.329 30.300 -0.532 0.000 1.155 51 R HN 0.444 nan 8.270 nan 0.000 0.586 52 F N -2.841 117.076 119.950 -0.055 0.000 2.679 52 F HA 0.351 4.878 4.527 -0.000 0.000 0.341 52 F C 0.118 175.985 175.800 0.112 0.000 1.095 52 F CA -1.447 56.615 58.000 0.104 0.000 1.004 52 F CB 0.334 39.448 39.000 0.190 0.000 1.388 52 F HN 0.273 nan 8.300 nan 0.000 0.505 53 H N 2.319 121.612 119.070 0.371 0.000 2.975 53 H HA 0.181 4.737 4.556 -0.000 0.000 0.303 53 H C -1.966 173.354 175.328 -0.012 0.000 1.023 53 H CA -1.678 54.398 56.048 0.047 0.000 1.473 53 H CB 1.438 31.133 29.762 -0.112 0.000 1.498 53 H HN 0.297 nan 8.280 nan 0.000 0.549 54 P HA -0.180 nan 4.420 nan 0.000 0.219 54 P C 1.442 178.784 177.300 0.071 0.000 1.145 54 P CA 1.314 64.364 63.100 -0.084 0.000 0.813 54 P CB 0.047 31.622 31.700 -0.207 0.000 0.771 55 R N -1.728 118.841 120.500 0.116 0.000 2.152 55 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 55 R C 1.300 177.559 176.300 -0.068 0.000 1.117 55 R CA 1.063 57.100 56.100 -0.105 0.000 0.981 55 R CB -0.429 29.605 30.300 -0.444 0.000 0.870 55 R HN 0.220 nan 8.270 nan 0.000 0.451 56 F N 0.309 120.425 119.950 0.278 0.000 2.797 56 F HA 0.115 4.642 4.527 0.000 0.000 0.302 56 F C 0.418 176.346 175.800 0.214 0.000 1.130 56 F CA -0.752 57.351 58.000 0.172 0.000 1.387 56 F CB -0.461 38.579 39.000 0.067 0.000 1.107 56 F HN -0.205 nan 8.300 nan 0.000 0.577 57 D N 0.161 120.871 120.400 0.516 0.000 2.533 57 D HA 0.333 4.973 4.640 -0.000 0.000 0.236 57 D C 1.320 177.755 176.300 0.225 0.000 1.137 57 D CA 1.715 55.972 54.000 0.428 0.000 0.867 57 D CB 0.511 41.461 40.800 0.249 0.000 1.170 57 D HN 0.418 nan 8.370 nan 0.000 0.474 58 G N 2.289 111.191 108.800 0.170 0.000 2.176 58 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 58 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 58 G C 0.407 175.348 174.900 0.068 0.000 0.986 58 G CA -0.265 44.889 45.100 0.089 0.000 0.643 58 G HN 0.504 nan 8.290 nan 0.000 0.522 59 Q N 0.454 120.292 119.800 0.063 0.000 2.368 59 Q HA 0.564 4.904 4.340 -0.000 0.000 0.237 59 Q C -0.301 175.710 176.000 0.018 0.000 0.987 59 Q CA 0.523 56.337 55.803 0.019 0.000 0.896 59 Q CB 1.118 29.830 28.738 -0.043 0.000 1.241 59 Q HN 0.220 nan 8.270 nan 0.000 0.485 60 T N 1.320 115.880 114.554 0.011 0.000 2.991 60 T HA 0.449 4.799 4.350 -0.000 0.000 0.347 60 T C 0.129 174.773 174.700 -0.094 0.000 1.122 60 T CA -0.549 61.556 62.100 0.009 0.000 1.062 60 T CB 0.909 69.835 68.868 0.097 0.000 1.043 60 T HN 0.645 nan 8.240 nan 0.000 0.491 61 G N 1.474 110.179 108.800 -0.159 0.000 2.509 61 G HA2 0.605 4.565 3.960 -0.000 0.000 0.269 61 G HA3 0.605 4.565 3.960 -0.000 0.000 0.269 61 G C -0.661 174.137 174.900 -0.169 0.000 1.416 61 G CA -0.489 44.508 45.100 -0.172 0.000 1.052 61 G HN 0.510 nan 8.290 nan 0.000 0.542 62 T N 0.048 114.511 114.554 -0.152 0.000 2.949 62 T HA 0.363 4.713 4.350 -0.000 0.000 0.300 62 T C -0.228 174.404 174.700 -0.113 0.000 0.988 62 T CA -0.298 61.727 62.100 -0.126 0.000 0.993 62 T CB 1.601 70.416 68.868 -0.088 0.000 0.984 62 T HN 0.340 nan 8.240 nan 0.000 0.442 63 V N 4.116 123.957 119.914 -0.120 0.000 2.540 63 V HA 0.132 4.252 4.120 -0.000 0.000 0.297 63 V C 0.521 176.614 176.094 -0.001 0.000 1.024 63 V CA 0.427 62.690 62.300 -0.061 0.000 1.105 63 V CB 0.338 32.129 31.823 -0.053 0.000 0.938 63 V HN 0.787 nan 8.190 nan 0.000 0.482 64 E N 4.158 124.372 120.200 0.023 0.000 3.666 64 E HA 0.467 4.817 4.350 -0.000 0.000 0.230 64 E C 0.367 176.993 176.600 0.042 0.000 1.235 64 E CA 0.480 56.894 56.400 0.023 0.000 1.096 64 E CB 1.151 30.848 29.700 -0.005 0.000 1.287 64 E HN 1.016 nan 8.360 nan 0.000 0.406 65 G N 2.048 110.894 108.800 0.077 0.000 2.685 65 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.387 65 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.387 65 G C -0.558 174.384 174.900 0.071 0.000 1.324 65 G CA -0.300 44.837 45.100 0.062 0.000 0.878 65 G HN 0.344 nan 8.290 nan 0.000 0.527 66 K N -1.522 118.880 120.400 0.004 0.000 2.499 66 K HA 0.819 5.139 4.320 -0.000 0.000 0.277 66 K C -0.764 175.802 176.600 -0.056 0.000 1.025 66 K CA -1.045 55.205 56.287 -0.063 0.000 0.900 66 K CB 1.976 34.329 32.500 -0.246 0.000 1.494 66 K HN 0.761 nan 8.250 nan 0.000 0.442 67 Q N 0.427 120.187 119.800 -0.067 0.000 2.414 67 Q HA 0.399 4.739 4.340 -0.000 0.000 0.256 67 Q C -0.149 175.822 176.000 -0.048 0.000 0.974 67 Q CA 0.330 56.110 55.803 -0.038 0.000 0.723 67 Q CB 1.356 30.089 28.738 -0.010 0.000 1.281 67 Q HN 1.002 nan 8.270 nan 0.000 0.470 68 G N 3.271 112.041 108.800 -0.050 0.000 2.527 68 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.268 68 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.268 68 G C 0.115 174.966 174.900 -0.082 0.000 1.175 68 G CA 0.262 45.335 45.100 -0.045 0.000 0.962 68 G HN 0.687 nan 8.290 nan 0.000 0.560 69 D N 1.645 122.005 120.400 -0.067 0.000 2.348 69 D HA 0.414 5.054 4.640 -0.000 0.000 0.211 69 D C 1.524 177.738 176.300 -0.143 0.000 0.998 69 D CA 1.035 54.977 54.000 -0.097 0.000 0.873 69 D CB 0.053 40.833 40.800 -0.033 0.000 0.925 69 D HN 0.812 nan 8.370 nan 0.000 0.524 70 A N 0.112 122.882 122.820 -0.083 0.000 2.287 70 A HA 0.430 4.750 4.320 -0.000 0.000 0.273 70 A C -0.587 176.914 177.584 -0.138 0.000 1.091 70 A CA -0.275 51.753 52.037 -0.015 0.000 0.817 70 A CB 0.382 19.424 19.000 0.069 0.000 1.069 70 A HN -0.041 nan 8.150 nan 0.000 0.492 71 Y N -0.065 120.279 120.300 0.074 0.000 2.488 71 Y HA 0.442 4.992 4.550 -0.000 0.000 0.325 71 Y C 0.580 176.487 175.900 0.012 0.000 1.204 71 Y CA -0.203 57.925 58.100 0.046 0.000 1.229 71 Y CB 1.452 39.934 38.460 0.038 0.000 1.274 71 Y HN 0.477 nan 8.280 nan 0.000 0.493 72 K N 1.822 122.317 120.400 0.158 0.000 2.449 72 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 72 K C -1.584 175.031 176.600 0.026 0.000 0.989 72 K CA -0.468 55.856 56.287 0.061 0.000 0.916 72 K CB 1.391 33.910 32.500 0.032 0.000 1.136 72 K HN 0.308 nan 8.250 nan 0.000 0.439 73 V N 2.715 122.608 119.914 -0.036 0.000 2.427 73 V HA 0.178 4.298 4.120 -0.000 0.000 0.286 73 V C -0.055 175.955 176.094 -0.139 0.000 1.034 73 V CA -0.834 61.401 62.300 -0.108 0.000 0.893 73 V CB 1.609 33.325 31.823 -0.179 0.000 0.982 73 V HN 0.635 nan 8.190 nan 0.000 0.452 74 D N 4.971 125.294 120.400 -0.127 0.000 2.232 74 D HA 0.564 5.204 4.640 -0.000 0.000 0.242 74 D C -0.098 176.108 176.300 -0.157 0.000 1.093 74 D CA 0.131 54.053 54.000 -0.130 0.000 0.845 74 D CB 2.173 42.919 40.800 -0.090 0.000 1.124 74 D HN 0.581 nan 8.370 nan 0.000 0.467 75 I N -2.023 118.433 120.570 -0.190 0.000 3.445 75 I HA 0.660 4.830 4.170 -0.000 0.000 0.303 75 I C -0.981 175.048 176.117 -0.147 0.000 1.129 75 I CA -1.064 60.123 61.300 -0.188 0.000 0.989 75 I CB 2.078 39.911 38.000 -0.277 0.000 1.314 75 I HN -0.065 nan 8.210 nan 0.000 0.488 76 V N 1.915 121.763 119.914 -0.110 0.000 2.445 76 V HA 0.255 4.375 4.120 -0.000 0.000 0.283 76 V C -1.018 175.057 176.094 -0.033 0.000 1.014 76 V CA -0.281 61.979 62.300 -0.067 0.000 0.852 76 V CB 0.940 32.737 31.823 -0.043 0.000 1.021 76 V HN 0.731 nan 8.190 nan 0.000 0.435 77 D N 3.873 124.264 120.400 -0.016 0.000 2.344 77 D HA 0.417 5.057 4.640 -0.000 0.000 0.253 77 D C 1.187 177.514 176.300 0.045 0.000 1.255 77 D CA 1.902 55.942 54.000 0.067 0.000 0.894 77 D CB 1.112 42.001 40.800 0.149 0.000 1.067 77 D HN 0.789 nan 8.370 nan 0.000 0.492 78 G N 4.124 112.949 108.800 0.040 0.000 2.815 78 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.326 78 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.326 78 G C 0.913 175.820 174.900 0.011 0.000 1.191 78 G CA 0.515 45.630 45.100 0.025 0.000 0.965 78 G HN 0.863 nan 8.290 nan 0.000 0.564 79 G N 0.343 109.148 108.800 0.008 0.000 3.228 79 G HA2 0.490 4.450 3.960 -0.000 0.000 0.245 79 G HA3 0.490 4.450 3.960 -0.000 0.000 0.245 79 G C 0.405 175.303 174.900 -0.004 0.000 1.051 79 G CA 1.099 46.200 45.100 0.000 0.000 0.809 79 G HN 0.689 nan 8.290 nan 0.000 0.531 80 K N 1.411 121.811 120.400 -0.001 0.000 2.185 80 K HA 0.353 4.673 4.320 -0.000 0.000 0.269 80 K C -0.518 176.067 176.600 -0.025 0.000 0.987 80 K CA -0.435 55.848 56.287 -0.007 0.000 0.865 80 K CB 1.162 33.664 32.500 0.004 0.000 1.090 80 K HN 0.075 nan 8.250 nan 0.000 0.450 81 E N 3.415 123.595 120.200 -0.033 0.000 2.316 81 E HA 0.110 4.460 4.350 -0.000 0.000 0.275 81 E C -0.857 175.702 176.600 -0.068 0.000 1.029 81 E CA 0.180 56.548 56.400 -0.053 0.000 0.871 81 E CB 1.088 30.762 29.700 -0.044 0.000 1.022 81 E HN 0.341 nan 8.360 nan 0.000 0.418 82 K N 1.546 121.878 120.400 -0.115 0.000 2.482 82 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 82 K C -1.073 175.423 176.600 -0.174 0.000 0.969 82 K CA -0.834 55.367 56.287 -0.143 0.000 0.842 82 K CB 2.314 34.688 32.500 -0.210 0.000 1.359 82 K HN 0.275 nan 8.250 nan 0.000 0.441 83 T N 1.927 116.396 114.554 -0.142 0.000 2.786 83 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 83 T C -0.208 174.413 174.700 -0.132 0.000 0.992 83 T CA -0.561 61.466 62.100 -0.122 0.000 0.954 83 T CB 0.397 69.227 68.868 -0.064 0.000 0.934 83 T HN 0.318 nan 8.240 nan 0.000 0.440 84 I N 3.938 124.410 120.570 -0.164 0.000 2.354 84 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 84 I C -0.243 175.860 176.117 -0.023 0.000 0.989 84 I CA -1.076 60.149 61.300 -0.124 0.000 1.188 84 I CB 1.438 39.275 38.000 -0.272 0.000 1.342 84 I HN 0.360 nan 8.210 nan 0.000 0.457 85 I N 7.266 127.868 120.570 0.054 0.000 2.337 85 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 85 I C -0.081 176.129 176.117 0.156 0.000 1.046 85 I CA -0.101 61.253 61.300 0.090 0.000 1.324 85 I CB 0.935 38.987 38.000 0.087 0.000 1.409 85 I HN 0.248 nan 8.210 nan 0.000 0.494 86 V N 6.597 126.620 119.914 0.181 0.000 2.969 86 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 86 V C -0.028 176.260 176.094 0.322 0.000 1.192 86 V CA -0.417 62.049 62.300 0.276 0.000 0.962 86 V CB 2.553 34.554 31.823 0.296 0.000 1.045 86 V HN 0.902 nan 8.190 nan 0.000 0.428 87 T N 3.507 118.277 114.554 0.361 0.000 2.882 87 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 87 T C 1.408 176.323 174.700 0.358 0.000 1.014 87 T CA 0.206 62.519 62.100 0.354 0.000 1.049 87 T CB 1.591 70.619 68.868 0.266 0.000 1.001 87 T HN 1.620 nan 8.240 nan 0.000 0.525 88 A N 1.861 124.927 122.820 0.411 0.000 1.948 88 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 88 A C 2.659 180.360 177.584 0.195 0.000 1.177 88 A CA 2.110 54.379 52.037 0.388 0.000 0.636 88 A CB -1.605 17.666 19.000 0.451 0.000 0.815 88 A HN 1.373 nan 8.150 nan 0.000 0.449 89 A N -1.166 121.683 122.820 0.048 0.000 1.997 89 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 89 A C 1.716 179.137 177.584 -0.272 0.000 1.172 89 A CA 1.680 53.613 52.037 -0.173 0.000 0.645 89 A CB -0.783 18.001 19.000 -0.360 0.000 0.813 89 A HN 0.722 nan 8.150 nan 0.000 0.454 90 H N -1.709 117.468 119.070 0.178 0.000 2.505 90 H HA 0.463 5.019 4.556 -0.000 0.000 0.289 90 H C -0.326 175.126 175.328 0.207 0.000 1.052 90 H CA -0.041 56.136 56.048 0.215 0.000 1.156 90 H CB -0.092 29.850 29.762 0.299 0.000 1.507 90 H HN 0.323 nan 8.280 nan 0.000 0.548 91 L N 1.184 122.511 121.223 0.174 0.000 2.341 91 L HA 0.562 4.902 4.340 -0.000 0.000 0.267 91 L C -0.086 176.835 176.870 0.086 0.000 1.009 91 L CA -1.009 53.844 54.840 0.022 0.000 0.819 91 L CB 2.027 43.919 42.059 -0.279 0.000 1.323 91 L HN -0.090 nan 8.230 nan 0.000 0.425 92 R N 1.522 122.039 120.500 0.028 0.000 2.604 92 R HA 0.447 4.787 4.340 -0.000 0.000 0.281 92 R C -1.037 175.293 176.300 0.050 0.000 1.020 92 R CA -0.932 55.248 56.100 0.134 0.000 0.899 92 R CB 2.245 32.651 30.300 0.176 0.000 1.205 92 R HN 0.587 nan 8.270 nan 0.000 0.450 93 R N 1.459 122.056 120.500 0.162 0.000 2.537 93 R HA 0.041 4.381 4.340 -0.000 0.000 0.280 93 R C 0.383 176.650 176.300 -0.057 0.000 1.058 93 R CA 0.026 56.168 56.100 0.070 0.000 1.057 93 R CB 0.806 31.195 30.300 0.148 0.000 0.973 93 R HN 0.485 nan 8.270 nan 0.000 0.438 94 Q N 2.528 122.189 119.800 -0.232 0.000 2.340 94 Q HA 0.036 4.376 4.340 -0.000 0.000 0.249 94 Q C -0.644 175.328 176.000 -0.047 0.000 0.957 94 Q CA -0.077 55.557 55.803 -0.281 0.000 0.882 94 Q CB 0.750 29.229 28.738 -0.431 0.000 1.235 94 Q HN 0.532 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.228 120.200 0.047 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.427 56.400 0.045 0.000 0.976 95 E CB 0.000 29.710 29.700 0.016 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440