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 1rq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTIKIGGQLK EALLNTGADD TVLEEVNLPG RWKPKLIGGI DATA SEQUENCE GGFVKVRQYD QVPIEICGHK VIGTVLVGPT PANVIGRNLM TQIGCTLNF 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 0.000 177.303 177.300 0.004 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 Q N 1.937 121.747 119.800 0.017 0.000 2.267 2 Q HA 0.539 4.880 4.340 0.003 0.000 0.255 2 Q C -0.740 175.276 176.000 0.027 0.000 0.923 2 Q CA -0.544 55.272 55.803 0.021 0.000 0.925 2 Q CB 0.856 29.613 28.738 0.032 0.000 1.195 2 Q HN 0.447 nan 8.270 nan 0.000 0.417 3 I N 4.308 124.891 120.570 0.022 0.000 2.420 3 I HA 0.171 4.343 4.170 0.003 0.000 0.282 3 I C 0.602 176.740 176.117 0.036 0.000 1.019 3 I CA -0.712 60.605 61.300 0.029 0.000 1.130 3 I CB 1.463 39.469 38.000 0.011 0.000 1.262 3 I HN 0.712 nan 8.210 nan 0.000 0.454 4 T N 3.813 118.412 114.554 0.075 0.000 2.734 4 T HA 0.252 4.604 4.350 0.003 0.000 0.314 4 T C 0.413 175.125 174.700 0.019 0.000 1.057 4 T CA -0.080 62.070 62.100 0.083 0.000 1.047 4 T CB 0.840 69.875 68.868 0.278 0.000 0.991 4 T HN 0.498 nan 8.240 nan 0.000 0.540 5 L N 0.146 121.293 121.223 -0.126 0.000 3.218 5 L HA 0.356 4.698 4.340 0.003 0.000 0.279 5 L C 0.678 177.433 176.870 -0.190 0.000 1.287 5 L CA -0.601 54.151 54.840 -0.146 0.000 1.024 5 L CB -0.159 41.788 42.059 -0.188 0.000 1.409 5 L HN 0.761 nan 8.230 nan 0.000 0.580 6 W N 0.695 121.991 121.300 -0.007 0.000 2.800 6 W HA -0.007 4.655 4.660 0.003 0.000 0.249 6 W C 0.782 177.296 176.519 -0.008 0.000 1.294 6 W CA -0.068 57.273 57.345 -0.008 0.000 1.402 6 W CB 0.202 29.659 29.460 -0.005 0.000 1.126 6 W HN 0.265 nan 8.180 nan 0.000 0.652 7 Q N -0.948 118.951 119.800 0.164 0.000 2.528 7 Q HA 0.431 4.773 4.340 0.003 0.000 0.289 7 Q C -0.543 175.482 176.000 0.042 0.000 1.091 7 Q CA -1.159 54.702 55.803 0.096 0.000 0.797 7 Q CB 0.580 29.375 28.738 0.094 0.000 1.466 7 Q HN -0.100 nan 8.270 nan 0.000 0.436 8 R N 2.019 122.535 120.500 0.027 0.000 2.421 8 R HA 0.173 4.515 4.340 0.003 0.000 0.305 8 R C -1.830 174.476 176.300 0.009 0.000 1.039 8 R CA -1.203 54.902 56.100 0.009 0.000 1.003 8 R CB -0.118 30.186 30.300 0.007 0.000 0.959 8 R HN 0.432 nan 8.270 nan 0.000 0.427 9 P HA 0.003 nan 4.420 nan 0.000 0.244 9 P C -0.573 176.725 177.300 -0.003 0.000 1.723 9 P CA 0.493 63.593 63.100 -0.001 0.000 1.110 9 P CB -0.175 31.519 31.700 -0.011 0.000 1.972 10 I N 3.127 123.699 120.570 0.002 0.000 2.307 10 I HA 0.184 4.356 4.170 0.003 0.000 0.287 10 I C 1.072 177.188 176.117 -0.000 0.000 1.054 10 I CA -1.032 60.268 61.300 -0.000 0.000 1.218 10 I CB 1.358 39.359 38.000 0.002 0.000 1.398 10 I HN 0.028 nan 8.210 nan 0.000 0.475 11 V N 2.251 122.162 119.914 -0.005 0.000 3.193 11 V HA 0.607 4.728 4.120 0.003 0.000 0.320 11 V C 0.151 176.243 176.094 -0.004 0.000 1.112 11 V CA -0.323 61.974 62.300 -0.005 0.000 1.026 11 V CB 1.857 33.671 31.823 -0.014 0.000 1.128 11 V HN 0.566 nan 8.190 nan 0.000 0.452 12 T N 3.347 117.900 114.554 -0.001 0.000 2.829 12 T HA 0.737 5.089 4.350 0.003 0.000 0.282 12 T C -0.363 174.338 174.700 0.002 0.000 0.990 12 T CA 0.034 62.134 62.100 0.000 0.000 1.028 12 T CB 0.737 69.607 68.868 0.003 0.000 0.951 12 T HN 0.873 nan 8.240 nan 0.000 0.460 13 I N 0.186 120.756 120.570 -0.000 0.000 2.957 13 I HA 0.671 4.842 4.170 0.003 0.000 0.310 13 I C -0.444 175.674 176.117 0.000 0.000 1.063 13 I CA -1.170 60.131 61.300 0.002 0.000 1.033 13 I CB 1.562 39.561 38.000 -0.001 0.000 1.230 13 I HN 0.300 nan 8.210 nan 0.000 0.447 14 K N 3.591 123.992 120.400 0.003 0.000 2.425 14 K HA 0.673 4.994 4.320 0.003 0.000 0.259 14 K C -1.675 174.920 176.600 -0.008 0.000 0.978 14 K CA -0.477 55.809 56.287 -0.002 0.000 0.883 14 K CB 1.236 33.738 32.500 0.004 0.000 1.110 14 K HN 0.795 nan 8.250 nan 0.000 0.436 15 I N 1.593 122.152 120.570 -0.018 0.000 2.689 15 I HA 0.311 4.482 4.170 0.003 0.000 0.299 15 I C 0.736 176.829 176.117 -0.040 0.000 1.059 15 I CA 0.045 61.326 61.300 -0.031 0.000 1.055 15 I CB 1.847 39.821 38.000 -0.043 0.000 1.243 15 I HN 0.873 nan 8.210 nan 0.000 0.425 16 G N 4.284 113.056 108.800 -0.046 0.000 2.309 16 G HA2 -0.211 3.751 3.960 0.003 0.000 0.286 16 G HA3 -0.211 3.751 3.960 0.003 0.000 0.286 16 G C 1.028 175.910 174.900 -0.030 0.000 1.002 16 G CA 0.775 45.847 45.100 -0.048 0.000 0.786 16 G HN 1.880 nan 8.290 nan 0.000 0.511 17 G N -2.191 106.597 108.800 -0.021 0.000 2.241 17 G HA2 -0.244 3.717 3.960 0.003 0.000 0.244 17 G HA3 -0.244 3.717 3.960 0.003 0.000 0.244 17 G C 0.407 175.299 174.900 -0.013 0.000 0.998 17 G CA 1.061 46.153 45.100 -0.013 0.000 0.621 17 G HN 1.110 nan 8.290 nan 0.000 0.519 18 Q N -0.427 119.362 119.800 -0.019 0.000 2.199 18 Q HA 0.779 5.121 4.340 0.003 0.000 0.232 18 Q C -0.152 175.839 176.000 -0.015 0.000 0.969 18 Q CA -0.578 55.214 55.803 -0.017 0.000 0.925 18 Q CB 1.668 30.392 28.738 -0.023 0.000 1.198 18 Q HN 0.314 nan 8.270 nan 0.000 0.494 19 L N 1.464 122.680 121.223 -0.012 0.000 2.305 19 L HA 0.504 4.846 4.340 0.003 0.000 0.284 19 L C -0.536 176.328 176.870 -0.010 0.000 1.013 19 L CA -0.351 54.484 54.840 -0.009 0.000 0.819 19 L CB 1.028 43.084 42.059 -0.005 0.000 1.227 19 L HN 0.500 nan 8.230 nan 0.000 0.417 20 K N 2.119 122.513 120.400 -0.010 0.000 2.439 20 K HA 0.592 4.914 4.320 0.003 0.000 0.260 20 K C -1.262 175.333 176.600 -0.008 0.000 1.032 20 K CA -1.110 55.171 56.287 -0.011 0.000 0.882 20 K CB 2.254 34.744 32.500 -0.017 0.000 1.420 20 K HN 0.233 nan 8.250 nan 0.000 0.455 21 E N 0.023 120.218 120.200 -0.008 0.000 2.250 21 E HA 0.660 5.012 4.350 0.003 0.000 0.269 21 E C -1.536 175.060 176.600 -0.007 0.000 1.018 21 E CA -0.412 55.984 56.400 -0.006 0.000 0.873 21 E CB 1.742 31.440 29.700 -0.004 0.000 1.134 21 E HN 0.624 nan 8.360 nan 0.000 0.403 22 A N 2.099 124.916 122.820 -0.006 0.000 2.555 22 A HA 0.450 4.772 4.320 0.003 0.000 0.297 22 A C -1.931 175.649 177.584 -0.007 0.000 1.060 22 A CA -0.736 51.296 52.037 -0.007 0.000 0.710 22 A CB 0.764 19.759 19.000 -0.008 0.000 1.282 22 A HN 0.474 nan 8.150 nan 0.000 0.399 23 L N 2.512 123.731 121.223 -0.006 0.000 2.290 23 L HA 0.489 4.830 4.340 0.003 0.000 0.284 23 L C -0.210 176.655 176.870 -0.008 0.000 1.078 23 L CA -0.178 54.658 54.840 -0.007 0.000 0.815 23 L CB 0.631 42.686 42.059 -0.006 0.000 1.162 23 L HN 0.625 nan 8.230 nan 0.000 0.435 24 L N 5.860 127.077 121.223 -0.011 0.000 2.376 24 L HA 0.161 4.503 4.340 0.003 0.000 0.250 24 L C 0.422 177.285 176.870 -0.012 0.000 1.335 24 L CA -0.062 54.770 54.840 -0.013 0.000 1.214 24 L CB -0.840 41.208 42.059 -0.018 0.000 1.395 24 L HN 0.645 nan 8.230 nan 0.000 0.424 25 N N 1.254 119.949 118.700 -0.009 0.000 2.402 25 N HA -0.012 4.730 4.740 0.003 0.000 0.252 25 N C 1.226 176.732 175.510 -0.006 0.000 1.118 25 N CA 0.089 53.134 53.050 -0.008 0.000 0.945 25 N CB 1.308 39.792 38.487 -0.005 0.000 1.147 25 N HN 0.457 nan 8.380 nan 0.000 0.495 26 T N -0.310 114.240 114.554 -0.008 0.000 3.067 26 T HA 0.052 4.404 4.350 0.003 0.000 0.261 26 T C 1.430 176.129 174.700 -0.001 0.000 1.110 26 T CA 0.541 62.639 62.100 -0.003 0.000 1.113 26 T CB -0.074 68.792 68.868 -0.003 0.000 0.917 26 T HN 0.355 nan 8.240 nan 0.000 0.499 27 G N 0.774 109.571 108.800 -0.005 0.000 3.379 27 G HA2 0.549 4.511 3.960 0.003 0.000 0.253 27 G HA3 0.549 4.511 3.960 0.003 0.000 0.253 27 G C 0.188 175.089 174.900 0.002 0.000 1.262 27 G CA -0.067 45.031 45.100 -0.003 0.000 0.959 27 G HN 0.812 nan 8.290 nan 0.000 0.524 28 A N -0.098 122.725 122.820 0.005 0.000 2.330 28 A HA 0.545 4.866 4.320 0.003 0.000 0.313 28 A C 0.633 178.225 177.584 0.014 0.000 1.124 28 A CA -0.454 51.589 52.037 0.010 0.000 0.774 28 A CB 1.405 20.410 19.000 0.008 0.000 1.198 28 A HN 0.080 nan 8.150 nan 0.000 0.465 29 D N 1.449 121.860 120.400 0.019 0.000 2.120 29 D HA -0.065 4.577 4.640 0.003 0.000 0.202 29 D C -0.012 176.302 176.300 0.023 0.000 0.972 29 D CA 1.332 55.345 54.000 0.021 0.000 0.837 29 D CB 0.352 41.167 40.800 0.025 0.000 0.989 29 D HN 0.673 nan 8.370 nan 0.000 0.469 30 D N -0.610 119.806 120.400 0.026 0.000 2.442 30 D HA 0.248 4.890 4.640 0.003 0.000 0.254 30 D C -0.510 175.804 176.300 0.024 0.000 1.069 30 D CA -0.324 53.693 54.000 0.028 0.000 1.017 30 D CB 1.589 42.410 40.800 0.035 0.000 1.172 30 D HN -0.114 nan 8.370 nan 0.000 0.561 31 T N 0.597 115.166 114.554 0.026 0.000 2.772 31 T HA 0.415 4.767 4.350 0.003 0.000 0.288 31 T C -0.164 174.548 174.700 0.020 0.000 0.994 31 T CA -0.589 61.523 62.100 0.019 0.000 0.951 31 T CB 1.109 69.988 68.868 0.018 0.000 0.933 31 T HN 0.056 nan 8.240 nan 0.000 0.447 32 V N 5.145 125.067 119.914 0.012 0.000 2.448 32 V HA 0.521 4.643 4.120 0.003 0.000 0.295 32 V C -0.626 175.466 176.094 -0.005 0.000 1.025 32 V CA -0.991 61.315 62.300 0.009 0.000 0.859 32 V CB 1.673 33.503 31.823 0.012 0.000 0.988 32 V HN 0.637 nan 8.190 nan 0.000 0.431 33 L N 3.079 124.293 121.223 -0.015 0.000 2.346 33 L HA 0.547 4.889 4.340 0.003 0.000 0.274 33 L C 0.409 177.259 176.870 -0.033 0.000 1.007 33 L CA -0.535 54.288 54.840 -0.029 0.000 0.818 33 L CB 1.952 43.984 42.059 -0.046 0.000 1.284 33 L HN 0.718 nan 8.230 nan 0.000 0.424 34 E N 1.651 121.833 120.200 -0.031 0.000 2.417 34 E HA 0.029 4.380 4.350 0.003 0.000 0.261 34 E C -0.411 176.164 176.600 -0.043 0.000 1.000 34 E CA -0.129 56.252 56.400 -0.031 0.000 0.919 34 E CB 0.368 30.053 29.700 -0.025 0.000 0.955 34 E HN 0.388 nan 8.360 nan 0.000 0.455 35 E N 0.571 120.744 120.200 -0.045 0.000 3.631 35 E HA -0.138 4.214 4.350 0.003 0.000 0.319 35 E C -0.089 176.473 176.600 -0.063 0.000 0.749 35 E CA 0.559 56.926 56.400 -0.055 0.000 1.076 35 E CB -0.380 29.294 29.700 -0.045 0.000 0.907 35 E HN 0.329 nan 8.360 nan 0.000 0.526 36 V N -0.645 119.217 119.914 -0.086 0.000 3.069 36 V HA 0.623 4.745 4.120 0.003 0.000 0.312 36 V C -0.395 175.638 176.094 -0.102 0.000 1.369 36 V CA -0.783 61.459 62.300 -0.095 0.000 1.047 36 V CB 2.354 34.102 31.823 -0.126 0.000 1.098 36 V HN 0.576 nan 8.190 nan 0.000 0.473 37 N N -0.595 118.043 118.700 -0.103 0.000 2.588 37 N HA 0.418 5.159 4.740 0.003 0.000 0.298 37 N C -0.517 174.947 175.510 -0.076 0.000 1.718 37 N CA -0.414 52.596 53.050 -0.067 0.000 0.888 37 N CB -0.217 38.255 38.487 -0.025 0.000 1.389 37 N HN 0.766 nan 8.380 nan 0.000 0.491 38 L N 1.195 122.290 121.223 -0.213 0.000 2.573 38 L HA 0.106 4.448 4.340 0.003 0.000 0.290 38 L C -1.141 175.739 176.870 0.016 0.000 1.247 38 L CA -0.776 53.931 54.840 -0.221 0.000 0.876 38 L CB -0.164 41.535 42.059 -0.601 0.000 1.123 38 L HN 0.264 nan 8.230 nan 0.000 0.505 39 P HA 0.187 nan 4.420 nan 0.000 0.323 39 P C 0.171 177.644 177.300 0.287 0.000 1.319 39 P CA 0.237 63.434 63.100 0.162 0.000 0.741 39 P CB 0.226 31.982 31.700 0.094 0.000 1.545 40 G N -0.486 108.439 108.800 0.209 0.000 2.916 40 G HA2 -0.196 3.765 3.960 0.003 0.000 0.533 40 G HA3 -0.196 3.765 3.960 0.003 0.000 0.533 40 G C 0.042 175.079 174.900 0.228 0.000 1.516 40 G CA 0.209 45.428 45.100 0.198 0.000 0.944 40 G HN 0.990 nan 8.290 nan 0.000 0.555 41 R N -0.152 120.388 120.500 0.066 0.000 2.668 41 R HA 0.784 5.126 4.340 0.003 0.000 0.268 41 R C 0.694 176.877 176.300 -0.194 0.000 1.232 41 R CA 0.048 56.072 56.100 -0.127 0.000 1.166 41 R CB 0.758 30.921 30.300 -0.230 0.000 1.179 41 R HN 1.439 nan 8.270 nan 0.000 0.606 42 W N -2.454 118.619 121.300 -0.378 0.000 2.926 42 W HA 0.496 5.157 4.660 0.001 0.000 0.361 42 W C -1.912 174.421 176.519 -0.310 0.000 1.195 42 W CA -1.115 55.878 57.345 -0.587 0.000 1.177 42 W CB 0.742 29.465 29.460 -1.228 0.000 1.453 42 W HN 0.509 nan 8.180 nan 0.000 0.571 43 K N 1.510 122.007 120.400 0.162 0.000 2.426 43 K HA 0.499 4.821 4.320 0.003 0.000 0.251 43 K C -2.704 174.163 176.600 0.445 0.000 0.941 43 K CA -1.725 54.626 56.287 0.107 0.000 0.808 43 K CB 3.129 35.623 32.500 -0.009 0.000 1.265 43 K HN -0.022 nan 8.250 nan 0.000 0.432 44 P HA 0.193 nan 4.420 nan 0.000 0.287 44 P C -1.366 176.007 177.300 0.122 0.000 1.281 44 P CA -0.326 62.957 63.100 0.305 0.000 0.781 44 P CB 1.147 33.037 31.700 0.317 0.000 0.903 45 K N 3.378 123.823 120.400 0.076 0.000 2.435 45 K HA 0.543 4.865 4.320 0.003 0.000 0.251 45 K C -0.946 175.656 176.600 0.004 0.000 0.954 45 K CA -0.949 55.353 56.287 0.026 0.000 0.820 45 K CB 1.648 34.167 32.500 0.032 0.000 1.292 45 K HN 0.423 nan 8.250 nan 0.000 0.436 46 L N 5.232 126.426 121.223 -0.048 0.000 2.325 46 L HA 0.582 4.923 4.340 0.003 0.000 0.278 46 L C 0.352 177.218 176.870 -0.007 0.000 1.023 46 L CA -0.760 54.046 54.840 -0.057 0.000 0.811 46 L CB 1.176 43.088 42.059 -0.246 0.000 1.249 46 L HN 0.652 nan 8.230 nan 0.000 0.431 47 I N -1.240 119.407 120.570 0.128 0.000 3.767 47 I HA 0.960 5.132 4.170 0.003 0.000 0.276 47 I C 0.768 177.085 176.117 0.334 0.000 1.128 47 I CA -0.668 60.742 61.300 0.183 0.000 1.212 47 I CB 1.147 39.209 38.000 0.104 0.000 1.369 47 I HN 0.666 nan 8.210 nan 0.000 0.459 48 G N -0.135 108.780 108.800 0.192 0.000 2.578 48 G HA2 0.165 4.127 3.960 0.003 0.000 0.275 48 G HA3 0.165 4.127 3.960 0.003 0.000 0.275 48 G C 0.607 175.564 174.900 0.094 0.000 1.271 48 G CA 0.663 45.828 45.100 0.109 0.000 0.941 48 G HN 2.249 nan 8.290 nan 0.000 0.564 49 G N -2.993 105.650 108.800 -0.261 0.000 3.468 49 G HA2 0.260 4.222 3.960 0.003 0.000 0.219 49 G HA3 0.260 4.222 3.960 0.003 0.000 0.219 49 G C -0.006 174.584 174.900 -0.517 0.000 0.968 49 G CA 0.496 45.149 45.100 -0.746 0.000 0.851 49 G HN 1.234 nan 8.290 nan 0.000 0.524 50 I N 2.244 122.656 120.570 -0.263 0.000 2.297 50 I HA 0.598 4.769 4.170 0.003 0.000 0.291 50 I C 1.312 177.331 176.117 -0.164 0.000 1.033 50 I CA 0.628 61.822 61.300 -0.177 0.000 1.253 50 I CB 1.117 39.057 38.000 -0.099 0.000 1.396 50 I HN 0.892 nan 8.210 nan 0.000 0.476 51 G N 3.626 112.328 108.800 -0.162 0.000 2.157 51 G HA2 0.177 4.138 3.960 0.003 0.000 0.239 51 G HA3 0.177 4.138 3.960 0.003 0.000 0.239 51 G C 0.519 175.338 174.900 -0.135 0.000 0.982 51 G CA -0.024 45.005 45.100 -0.119 0.000 0.650 51 G HN 1.555 nan 8.290 nan 0.000 0.527 52 G N -1.841 106.815 108.800 -0.241 0.000 2.462 52 G HA2 0.384 4.346 3.960 0.003 0.000 0.685 52 G HA3 0.384 4.346 3.960 0.003 0.000 0.685 52 G C -0.606 174.109 174.900 -0.309 0.000 1.295 52 G CA -0.269 44.696 45.100 -0.225 0.000 0.941 52 G HN 1.117 nan 8.290 nan 0.000 0.554 53 F N -0.616 119.336 119.950 0.004 0.000 2.458 53 F HA 0.643 5.171 4.527 0.001 0.000 0.330 53 F C 0.800 176.602 175.800 0.004 0.000 1.082 53 F CA -0.587 57.416 58.000 0.005 0.000 0.995 53 F CB 2.170 41.174 39.000 0.008 0.000 1.170 53 F HN 0.464 nan 8.300 nan 0.000 0.478 54 V N 4.783 124.825 119.914 0.214 0.000 2.370 54 V HA 0.371 4.492 4.120 0.003 0.000 0.279 54 V C -0.441 175.715 176.094 0.104 0.000 1.029 54 V CA -0.652 61.717 62.300 0.115 0.000 0.870 54 V CB 1.058 32.922 31.823 0.068 0.000 0.984 54 V HN 0.768 nan 8.190 nan 0.000 0.451 55 K N 5.912 126.353 120.400 0.069 0.000 2.205 55 K HA 0.657 4.979 4.320 0.003 0.000 0.279 55 K C -0.606 176.001 176.600 0.013 0.000 1.027 55 K CA -0.308 56.003 56.287 0.040 0.000 0.932 55 K CB 1.624 34.144 32.500 0.034 0.000 1.032 55 K HN 0.800 nan 8.250 nan 0.000 0.466 56 V N 0.806 120.723 119.914 0.005 0.000 3.084 56 V HA 0.631 4.752 4.120 0.003 0.000 0.311 56 V C -1.153 174.910 176.094 -0.052 0.000 1.311 56 V CA -1.240 61.045 62.300 -0.025 0.000 1.062 56 V CB 1.700 33.525 31.823 0.003 0.000 1.113 56 V HN 0.776 nan 8.190 nan 0.000 0.468 57 R N 1.211 121.657 120.500 -0.089 0.000 2.295 57 R HA 0.496 4.838 4.340 0.003 0.000 0.324 57 R C -0.824 175.532 176.300 0.094 0.000 0.968 57 R CA -0.405 55.606 56.100 -0.149 0.000 0.837 57 R CB 1.849 31.844 30.300 -0.509 0.000 1.133 57 R HN 0.859 nan 8.270 nan 0.000 0.450 58 Q N 2.793 122.667 119.800 0.124 0.000 2.256 58 Q HA 0.280 4.622 4.340 0.003 0.000 0.254 58 Q C -1.390 174.669 176.000 0.099 0.000 0.916 58 Q CA -0.330 55.564 55.803 0.153 0.000 0.932 58 Q CB 0.862 29.665 28.738 0.108 0.000 1.207 58 Q HN 0.462 nan 8.270 nan 0.000 0.426 59 Y N 1.093 121.466 120.300 0.122 0.000 2.570 59 Y HA 0.420 4.972 4.550 0.003 0.000 0.345 59 Y C -0.519 175.429 175.900 0.079 0.000 1.014 59 Y CA -0.867 57.308 58.100 0.126 0.000 1.063 59 Y CB 2.076 40.597 38.460 0.101 0.000 1.272 59 Y HN 0.572 nan 8.280 nan 0.000 0.477 60 D N 0.794 121.325 120.400 0.220 0.000 2.575 60 D HA 0.258 4.900 4.640 0.003 0.000 0.236 60 D C -0.631 175.738 176.300 0.115 0.000 1.075 60 D CA -0.524 53.555 54.000 0.131 0.000 0.860 60 D CB 1.933 42.780 40.800 0.079 0.000 1.475 60 D HN 0.608 nan 8.370 nan 0.000 0.474 61 Q N -0.827 119.022 119.800 0.082 0.000 2.461 61 Q HA -0.161 4.181 4.340 0.003 0.000 0.264 61 Q C -0.383 175.657 176.000 0.067 0.000 1.085 61 Q CA 0.341 56.182 55.803 0.063 0.000 1.006 61 Q CB -1.110 27.660 28.738 0.052 0.000 1.437 61 Q HN 0.250 nan 8.270 nan 0.000 0.514 62 V N 1.744 121.705 119.914 0.079 0.000 2.409 62 V HA 0.087 4.209 4.120 0.003 0.000 0.270 62 V C -1.682 174.429 176.094 0.028 0.000 1.019 62 V CA -0.835 61.498 62.300 0.055 0.000 1.066 62 V CB 0.020 31.863 31.823 0.032 0.000 1.021 62 V HN 0.089 nan 8.190 nan 0.000 0.476 63 P HA 0.113 nan 4.420 nan 0.000 0.264 63 P C -0.792 176.514 177.300 0.009 0.000 1.179 63 P CA 0.491 63.602 63.100 0.017 0.000 0.763 63 P CB 0.351 32.060 31.700 0.015 0.000 0.806 64 I N 0.062 120.641 120.570 0.014 0.000 2.841 64 I HA 0.424 4.596 4.170 0.003 0.000 0.298 64 I C -0.383 175.748 176.117 0.023 0.000 1.304 64 I CA -0.692 60.614 61.300 0.011 0.000 1.019 64 I CB 2.289 40.295 38.000 0.010 0.000 1.282 64 I HN 0.196 nan 8.210 nan 0.000 0.432 65 E N 5.025 125.239 120.200 0.023 0.000 2.187 65 E HA 0.743 5.094 4.350 0.003 0.000 0.268 65 E C -1.616 175.011 176.600 0.044 0.000 0.896 65 E CA -0.629 55.794 56.400 0.040 0.000 0.766 65 E CB 1.739 31.457 29.700 0.031 0.000 1.142 65 E HN 0.623 nan 8.360 nan 0.000 0.408 66 I N 3.572 124.186 120.570 0.073 0.000 2.410 66 I HA 0.218 4.389 4.170 0.003 0.000 0.286 66 I C -0.277 175.877 176.117 0.062 0.000 1.009 66 I CA -1.018 60.309 61.300 0.046 0.000 1.111 66 I CB 1.417 39.424 38.000 0.013 0.000 1.262 66 I HN 0.686 nan 8.210 nan 0.000 0.443 67 C N 5.281 124.604 119.300 0.038 0.000 3.563 67 C HA -0.138 4.324 4.460 0.003 0.000 0.284 67 C C 1.709 176.790 174.990 0.151 0.000 1.356 67 C CA 0.586 59.634 59.018 0.051 0.000 2.166 67 C CB -2.676 25.056 27.740 -0.012 0.000 1.399 67 C HN 1.357 nan 8.230 nan 0.000 0.583 68 G N -0.528 108.343 108.800 0.119 0.000 2.220 68 G HA2 -0.308 3.654 3.960 0.003 0.000 0.269 68 G HA3 -0.308 3.654 3.960 0.003 0.000 0.269 68 G C -0.156 174.821 174.900 0.127 0.000 0.977 68 G CA 0.870 46.037 45.100 0.112 0.000 0.634 68 G HN 0.932 nan 8.290 nan 0.000 0.539 69 H N 1.380 120.452 119.070 0.005 0.000 3.014 69 H HA 0.440 4.998 4.556 0.003 0.000 0.266 69 H C 0.689 176.020 175.328 0.005 0.000 1.455 69 H CA -0.067 55.984 56.048 0.005 0.000 1.402 69 H CB 0.187 29.952 29.762 0.006 0.000 1.626 69 H HN 0.316 nan 8.280 nan 0.000 0.520 70 K N 1.908 122.331 120.400 0.038 0.000 2.436 70 K HA 0.238 4.560 4.320 0.003 0.000 0.282 70 K C -0.302 176.318 176.600 0.032 0.000 1.044 70 K CA 0.146 56.449 56.287 0.027 0.000 1.028 70 K CB 0.742 33.242 32.500 0.000 0.000 0.919 70 K HN 0.212 nan 8.250 nan 0.000 0.474 71 V N 4.288 124.226 119.914 0.039 0.000 3.202 71 V HA 0.525 4.647 4.120 0.003 0.000 0.306 71 V C -1.525 174.588 176.094 0.031 0.000 1.283 71 V CA -0.950 61.373 62.300 0.038 0.000 1.065 71 V CB 2.113 33.969 31.823 0.055 0.000 1.079 71 V HN 0.602 nan 8.190 nan 0.000 0.448 72 I N 1.514 122.103 120.570 0.030 0.000 2.545 72 I HA 0.849 5.020 4.170 0.003 0.000 0.292 72 I C 0.014 176.151 176.117 0.034 0.000 1.040 72 I CA -0.221 61.098 61.300 0.030 0.000 1.068 72 I CB 2.045 40.062 38.000 0.029 0.000 1.251 72 I HN 0.851 nan 8.210 nan 0.000 0.424 73 G N 2.471 111.294 108.800 0.038 0.000 2.442 73 G HA2 0.255 4.217 3.960 0.003 0.000 0.296 73 G HA3 0.255 4.217 3.960 0.003 0.000 0.296 73 G C -1.067 173.866 174.900 0.053 0.000 1.564 73 G CA -0.665 44.460 45.100 0.042 0.000 0.828 73 G HN 0.377 nan 8.290 nan 0.000 0.571 74 T N 0.709 115.300 114.554 0.061 0.000 2.800 74 T HA 0.306 4.658 4.350 0.003 0.000 0.283 74 T C 0.332 175.080 174.700 0.079 0.000 0.999 74 T CA 0.404 62.554 62.100 0.083 0.000 1.176 74 T CB 0.507 69.418 68.868 0.072 0.000 0.973 74 T HN 0.710 nan 8.240 nan 0.000 0.519 75 V N 6.220 126.198 119.914 0.107 0.000 2.380 75 V HA 0.280 4.401 4.120 0.003 0.000 0.286 75 V C 0.248 176.412 176.094 0.117 0.000 1.015 75 V CA -0.853 61.490 62.300 0.071 0.000 0.834 75 V CB 1.046 32.873 31.823 0.007 0.000 1.009 75 V HN 0.746 nan 8.190 nan 0.000 0.428 76 L N 4.841 126.119 121.223 0.092 0.000 2.462 76 L HA 0.365 4.707 4.340 0.003 0.000 0.272 76 L C -0.206 176.702 176.870 0.062 0.000 1.166 76 L CA -0.087 54.813 54.840 0.100 0.000 0.880 76 L CB 0.821 42.919 42.059 0.064 0.000 1.142 76 L HN 0.340 nan 8.230 nan 0.000 0.473 77 V N 3.477 123.438 119.914 0.078 0.000 2.350 77 V HA 0.828 4.950 4.120 0.003 0.000 0.285 77 V C 0.498 176.575 176.094 -0.028 0.000 1.014 77 V CA -0.035 62.264 62.300 -0.001 0.000 0.831 77 V CB 0.989 32.782 31.823 -0.050 0.000 1.000 77 V HN 1.039 nan 8.190 nan 0.000 0.433 78 G N 6.029 114.810 108.800 -0.032 0.000 2.500 78 G HA2 0.484 4.446 3.960 0.003 0.000 0.299 78 G HA3 0.484 4.446 3.960 0.003 0.000 0.299 78 G C -3.289 171.596 174.900 -0.025 0.000 1.242 78 G CA -0.524 44.554 45.100 -0.036 0.000 0.859 78 G HN 0.395 nan 8.290 nan 0.000 0.481 79 P HA 0.355 nan 4.420 nan 0.000 0.284 79 P C -0.801 176.496 177.300 -0.005 0.000 1.343 79 P CA 0.354 63.447 63.100 -0.012 0.000 0.826 79 P CB 1.240 32.935 31.700 -0.009 0.000 0.956 80 T N 3.851 118.401 114.554 -0.007 0.000 2.893 80 T HA 0.465 4.816 4.350 0.003 0.000 0.293 80 T C -1.658 173.039 174.700 -0.006 0.000 1.027 80 T CA -2.064 60.034 62.100 -0.003 0.000 0.988 80 T CB 1.407 70.273 68.868 -0.002 0.000 1.043 80 T HN 0.139 nan 8.240 nan 0.000 0.461 81 P HA 0.270 nan 4.420 nan 0.000 0.230 81 P C -0.143 177.154 177.300 -0.006 0.000 1.158 81 P CA 0.175 63.272 63.100 -0.006 0.000 0.769 81 P CB 0.157 31.854 31.700 -0.005 0.000 0.807 82 A N -0.385 122.431 122.820 -0.006 0.000 2.547 82 A HA 0.368 4.690 4.320 0.003 0.000 0.298 82 A C -0.940 176.640 177.584 -0.007 0.000 1.062 82 A CA -0.798 51.235 52.037 -0.006 0.000 0.748 82 A CB 0.274 19.270 19.000 -0.005 0.000 1.288 82 A HN -0.144 nan 8.150 nan 0.000 0.396 83 N N 0.365 119.060 118.700 -0.009 0.000 2.353 83 N HA 0.343 5.085 4.740 0.003 0.000 0.248 83 N C -0.043 175.463 175.510 -0.007 0.000 1.240 83 N CA 0.746 53.791 53.050 -0.010 0.000 0.862 83 N CB 0.874 39.353 38.487 -0.013 0.000 1.086 83 N HN 1.269 nan 8.380 nan 0.000 0.453 84 V N -0.668 119.243 119.914 -0.005 0.000 2.808 84 V HA 0.533 4.654 4.120 0.003 0.000 0.308 84 V C -0.715 175.378 176.094 -0.001 0.000 1.099 84 V CA -1.025 61.274 62.300 -0.002 0.000 0.920 84 V CB 2.035 33.858 31.823 0.000 0.000 1.014 84 V HN 0.306 nan 8.190 nan 0.000 0.425 85 I N 4.408 124.977 120.570 -0.002 0.000 2.307 85 I HA 0.594 4.766 4.170 0.003 0.000 0.289 85 I C 1.152 177.270 176.117 0.002 0.000 1.021 85 I CA 0.346 61.646 61.300 0.000 0.000 1.224 85 I CB 0.701 38.699 38.000 -0.004 0.000 1.376 85 I HN 0.969 nan 8.210 nan 0.000 0.470 86 G N 6.105 114.910 108.800 0.007 0.000 2.494 86 G HA2 0.265 4.227 3.960 0.003 0.000 0.270 86 G HA3 0.265 4.227 3.960 0.003 0.000 0.270 86 G C 0.908 175.814 174.900 0.009 0.000 1.423 86 G CA -0.364 44.741 45.100 0.009 0.000 1.055 86 G HN 0.584 nan 8.290 nan 0.000 0.536 87 R N 0.175 120.681 120.500 0.011 0.000 2.119 87 R HA -0.068 4.274 4.340 0.003 0.000 0.222 87 R C 2.493 178.802 176.300 0.015 0.000 1.088 87 R CA 1.006 57.113 56.100 0.012 0.000 0.984 87 R CB -0.271 30.037 30.300 0.013 0.000 0.884 87 R HN 0.712 nan 8.270 nan 0.000 0.447 88 N N 1.170 119.880 118.700 0.018 0.000 2.132 88 N HA -0.220 4.522 4.740 0.003 0.000 0.191 88 N C 1.464 176.987 175.510 0.022 0.000 1.015 88 N CA 1.551 54.614 53.050 0.021 0.000 0.864 88 N CB -0.137 38.365 38.487 0.025 0.000 1.006 88 N HN 0.145 nan 8.380 nan 0.000 0.430 89 L N 0.367 121.601 121.223 0.019 0.000 2.253 89 L HA 0.276 4.618 4.340 0.003 0.000 0.205 89 L C 2.725 179.605 176.870 0.016 0.000 1.078 89 L CA 0.613 55.465 54.840 0.020 0.000 0.805 89 L CB -0.529 41.541 42.059 0.018 0.000 0.963 89 L HN 0.059 nan 8.230 nan 0.000 0.459 90 M N -0.823 118.783 119.600 0.009 0.000 2.202 90 M HA -0.200 4.282 4.480 0.003 0.000 0.262 90 M C 2.029 178.334 176.300 0.009 0.000 1.063 90 M CA 2.149 57.450 55.300 0.002 0.000 1.097 90 M CB -0.582 32.017 32.600 -0.002 0.000 1.382 90 M HN 0.440 nan 8.290 nan 0.000 0.413 91 T N -2.556 112.007 114.554 0.015 0.000 3.035 91 T HA -0.067 4.285 4.350 0.003 0.000 0.268 91 T C 1.632 176.347 174.700 0.025 0.000 1.109 91 T CA 0.653 62.764 62.100 0.018 0.000 1.119 91 T CB -0.086 68.792 68.868 0.017 0.000 0.900 91 T HN 0.287 nan 8.240 nan 0.000 0.503 92 Q N 0.875 120.693 119.800 0.029 0.000 2.398 92 Q HA 0.285 4.627 4.340 0.003 0.000 0.204 92 Q C 2.233 178.269 176.000 0.059 0.000 0.932 92 Q CA 0.627 56.453 55.803 0.038 0.000 0.916 92 Q CB -0.070 28.690 28.738 0.036 0.000 1.024 92 Q HN 0.900 nan 8.270 nan 0.000 0.504 93 I N -5.455 115.151 120.570 0.061 0.000 3.941 93 I HA 0.436 4.608 4.170 0.003 0.000 0.321 93 I C 1.109 177.295 176.117 0.115 0.000 1.284 93 I CA 0.735 62.103 61.300 0.113 0.000 1.226 93 I CB 0.619 38.647 38.000 0.046 0.000 1.045 93 I HN 0.087 nan 8.210 nan 0.000 0.420 94 G N 1.033 109.867 108.800 0.057 0.000 2.218 94 G HA2 -0.277 3.685 3.960 0.003 0.000 0.216 94 G HA3 -0.277 3.685 3.960 0.003 0.000 0.216 94 G C 0.442 175.350 174.900 0.015 0.000 0.994 94 G CA -0.072 45.057 45.100 0.047 0.000 0.637 94 G HN 0.508 nan 8.290 nan 0.000 0.505 95 C N 3.423 122.718 119.300 -0.008 0.000 2.523 95 C HA 0.548 5.010 4.460 0.003 0.000 0.406 95 C C 1.362 176.351 174.990 -0.002 0.000 1.449 95 C CA 1.440 60.447 59.018 -0.018 0.000 1.588 95 C CB -1.157 26.566 27.740 -0.029 0.000 2.514 95 C HN 1.098 nan 8.230 nan 0.000 0.606 96 T N 5.079 119.634 114.554 0.001 0.000 2.901 96 T HA 0.604 4.955 4.350 0.003 0.000 0.293 96 T C -0.858 173.855 174.700 0.022 0.000 1.084 96 T CA -1.022 61.084 62.100 0.009 0.000 1.008 96 T CB 1.221 70.091 68.868 0.004 0.000 1.170 96 T HN 0.414 nan 8.240 nan 0.000 0.509 97 L N 2.833 124.078 121.223 0.038 0.000 2.264 97 L HA 0.536 4.877 4.340 0.003 0.000 0.289 97 L C -0.625 176.297 176.870 0.088 0.000 1.044 97 L CA -0.420 54.471 54.840 0.084 0.000 0.807 97 L CB 0.382 42.511 42.059 0.116 0.000 1.192 97 L HN 0.680 nan 8.230 nan 0.000 0.425 98 N N 5.722 124.492 118.700 0.116 0.000 2.295 98 N HA 0.694 5.436 4.740 0.003 0.000 0.293 98 N C -0.932 174.685 175.510 0.178 0.000 1.040 98 N CA -0.190 52.890 53.050 0.050 0.000 0.840 98 N CB 2.535 41.029 38.487 0.011 0.000 1.468 98 N HN 0.446 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574