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 2q64_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADN TVLEEMSLPG AWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.325 177.300 0.042 0.000 1.155 1 P CA 0.000 63.134 63.100 0.057 0.000 0.800 1 P CB 0.000 31.741 31.700 0.069 0.000 0.726 2 Q N 1.413 121.237 119.800 0.040 0.000 2.226 2 Q HA 0.792 5.132 4.340 0.000 0.000 0.256 2 Q C -1.042 174.984 176.000 0.044 0.000 0.962 2 Q CA -0.773 55.053 55.803 0.038 0.000 0.887 2 Q CB 1.334 30.096 28.738 0.039 0.000 1.282 2 Q HN 0.459 nan 8.270 nan 0.000 0.449 3 I N 2.970 123.566 120.570 0.043 0.000 2.500 3 I HA 0.217 4.387 4.170 0.000 0.000 0.286 3 I C 0.048 176.195 176.117 0.050 0.000 1.063 3 I CA -0.724 60.604 61.300 0.047 0.000 1.062 3 I CB 2.014 40.033 38.000 0.032 0.000 1.223 3 I HN 0.751 nan 8.210 nan 0.000 0.435 4 T N 3.299 117.904 114.554 0.086 0.000 2.754 4 T HA 0.451 4.801 4.350 0.000 0.000 0.286 4 T C 0.454 175.167 174.700 0.021 0.000 0.997 4 T CA -0.403 61.750 62.100 0.088 0.000 0.982 4 T CB 1.196 70.230 68.868 0.276 0.000 1.027 4 T HN 0.492 nan 8.240 nan 0.000 0.529 5 L N -0.307 120.831 121.223 -0.141 0.000 3.066 5 L HA 0.336 4.676 4.340 0.000 0.000 0.265 5 L C 0.920 177.647 176.870 -0.239 0.000 1.232 5 L CA -0.545 54.183 54.840 -0.185 0.000 1.031 5 L CB -0.134 41.791 42.059 -0.224 0.000 1.379 5 L HN 0.757 nan 8.230 nan 0.000 0.563 6 W N 0.148 121.447 121.300 -0.002 0.000 2.467 6 W HA -0.007 4.653 4.660 -0.001 0.000 0.275 6 W C 1.249 177.765 176.519 -0.005 0.000 1.239 6 W CA 0.236 57.579 57.345 -0.004 0.000 1.266 6 W CB 0.195 29.654 29.460 -0.001 0.000 1.112 6 W HN 0.148 nan 8.180 nan 0.000 0.576 7 Q N -0.051 119.854 119.800 0.176 0.000 2.445 7 Q HA 0.359 4.699 4.340 0.000 0.000 0.281 7 Q C -0.209 175.817 176.000 0.044 0.000 1.101 7 Q CA -1.185 54.677 55.803 0.098 0.000 0.833 7 Q CB 1.153 29.946 28.738 0.092 0.000 1.416 7 Q HN -0.023 nan 8.270 nan 0.000 0.451 8 R N 2.054 122.570 120.500 0.027 0.000 2.538 8 R HA 0.061 4.402 4.340 0.000 0.000 0.282 8 R C -1.864 174.443 176.300 0.012 0.000 1.009 8 R CA -0.872 55.233 56.100 0.008 0.000 1.063 8 R CB -0.234 30.069 30.300 0.005 0.000 0.945 8 R HN 0.226 nan 8.270 nan 0.000 0.414 9 P HA 0.053 nan 4.420 nan 0.000 0.256 9 P C -0.719 176.586 177.300 0.007 0.000 1.688 9 P CA 0.259 63.363 63.100 0.007 0.000 1.162 9 P CB 0.135 31.833 31.700 -0.003 0.000 1.870 10 L N 3.550 124.781 121.223 0.012 0.000 2.292 10 L HA 0.463 4.803 4.340 0.000 0.000 0.284 10 L C 0.861 177.740 176.870 0.014 0.000 1.065 10 L CA -0.896 53.950 54.840 0.010 0.000 0.806 10 L CB 1.599 43.664 42.059 0.010 0.000 1.175 10 L HN 0.126 nan 8.230 nan 0.000 0.431 11 V N -0.465 119.457 119.914 0.013 0.000 3.046 11 V HA 0.622 4.742 4.120 0.000 0.000 0.316 11 V C 0.039 176.142 176.094 0.014 0.000 1.104 11 V CA -0.630 61.681 62.300 0.018 0.000 1.006 11 V CB 1.852 33.690 31.823 0.025 0.000 1.058 11 V HN 0.644 nan 8.190 nan 0.000 0.440 12 T N 4.488 119.052 114.554 0.017 0.000 2.856 12 T HA 0.655 5.005 4.350 0.000 0.000 0.292 12 T C 0.008 174.716 174.700 0.013 0.000 0.980 12 T CA 0.040 62.147 62.100 0.012 0.000 1.091 12 T CB 0.537 69.411 68.868 0.010 0.000 0.936 12 T HN 0.935 nan 8.240 nan 0.000 0.503 13 I N -0.345 120.228 120.570 0.006 0.000 2.569 13 I HA 0.688 4.858 4.170 0.000 0.000 0.296 13 I C -0.610 175.505 176.117 -0.002 0.000 1.028 13 I CA -1.212 60.091 61.300 0.005 0.000 1.082 13 I CB 2.134 40.134 38.000 0.001 0.000 1.264 13 I HN 0.368 nan 8.210 nan 0.000 0.429 14 K N 6.386 126.785 120.400 -0.002 0.000 2.293 14 K HA 0.653 4.973 4.320 0.000 0.000 0.267 14 K C -1.608 174.983 176.600 -0.014 0.000 1.010 14 K CA -0.630 55.651 56.287 -0.009 0.000 0.875 14 K CB 1.702 34.198 32.500 -0.007 0.000 1.106 14 K HN 0.815 nan 8.250 nan 0.000 0.450 15 I N 2.544 123.099 120.570 -0.025 0.000 2.569 15 I HA 0.349 4.519 4.170 0.000 0.000 0.290 15 I C 0.306 176.392 176.117 -0.051 0.000 1.088 15 I CA -0.034 61.243 61.300 -0.038 0.000 1.047 15 I CB 1.739 39.711 38.000 -0.047 0.000 1.237 15 I HN 0.859 nan 8.210 nan 0.000 0.421 16 G N 4.851 113.618 108.800 -0.056 0.000 2.356 16 G HA2 -0.125 3.835 3.960 0.000 0.000 0.296 16 G HA3 -0.125 3.835 3.960 0.000 0.000 0.296 16 G C 1.036 175.911 174.900 -0.041 0.000 1.022 16 G CA 0.617 45.681 45.100 -0.059 0.000 0.961 16 G HN 2.062 nan 8.290 nan 0.000 0.510 17 G N -2.048 106.735 108.800 -0.029 0.000 2.184 17 G HA2 -0.276 3.685 3.960 0.000 0.000 0.264 17 G HA3 -0.276 3.685 3.960 0.000 0.000 0.264 17 G C 0.322 175.209 174.900 -0.022 0.000 0.975 17 G CA 1.247 46.334 45.100 -0.022 0.000 0.642 17 G HN 1.209 nan 8.290 nan 0.000 0.536 18 Q N -0.412 119.371 119.800 -0.027 0.000 2.266 18 Q HA 0.729 5.070 4.340 0.000 0.000 0.261 18 Q C 0.061 176.048 176.000 -0.022 0.000 0.985 18 Q CA -0.758 55.029 55.803 -0.026 0.000 0.873 18 Q CB 1.826 30.544 28.738 -0.033 0.000 1.306 18 Q HN 0.348 nan 8.270 nan 0.000 0.447 19 L N 2.032 123.244 121.223 -0.017 0.000 2.289 19 L HA 0.528 4.868 4.340 0.000 0.000 0.285 19 L C -0.244 176.618 176.870 -0.014 0.000 1.049 19 L CA -0.359 54.474 54.840 -0.013 0.000 0.804 19 L CB 0.773 42.827 42.059 -0.009 0.000 1.195 19 L HN 0.443 nan 8.230 nan 0.000 0.428 20 K N 1.843 122.235 120.400 -0.012 0.000 2.480 20 K HA 0.487 4.807 4.320 0.000 0.000 0.258 20 K C -1.186 175.410 176.600 -0.007 0.000 0.990 20 K CA -0.864 55.416 56.287 -0.012 0.000 0.857 20 K CB 2.594 35.084 32.500 -0.018 0.000 1.384 20 K HN 0.441 nan 8.250 nan 0.000 0.446 21 E N 0.540 120.736 120.200 -0.006 0.000 2.231 21 E HA 0.598 4.948 4.350 0.000 0.000 0.277 21 E C -1.318 175.279 176.600 -0.004 0.000 0.999 21 E CA -0.662 55.736 56.400 -0.002 0.000 0.827 21 E CB 1.743 31.443 29.700 -0.000 0.000 1.101 21 E HN 0.555 nan 8.360 nan 0.000 0.393 22 A N 2.793 125.612 122.820 -0.001 0.000 2.539 22 A HA 0.494 4.814 4.320 0.000 0.000 0.296 22 A C -1.670 175.913 177.584 -0.002 0.000 1.073 22 A CA -0.723 51.311 52.037 -0.004 0.000 0.700 22 A CB 1.131 20.128 19.000 -0.004 0.000 1.296 22 A HN 0.495 nan 8.150 nan 0.000 0.405 23 L N 1.948 123.168 121.223 -0.006 0.000 2.265 23 L HA 0.489 4.829 4.340 0.000 0.000 0.288 23 L C -0.589 176.276 176.870 -0.009 0.000 1.058 23 L CA -0.167 54.669 54.840 -0.007 0.000 0.809 23 L CB 0.482 42.534 42.059 -0.011 0.000 1.179 23 L HN 0.581 nan 8.230 nan 0.000 0.429 24 L N 5.240 126.458 121.223 -0.008 0.000 2.456 24 L HA 0.236 4.576 4.340 0.000 0.000 0.277 24 L C -0.293 176.566 176.870 -0.017 0.000 1.124 24 L CA 0.096 54.929 54.840 -0.012 0.000 0.880 24 L CB 0.113 42.165 42.059 -0.011 0.000 1.192 24 L HN 0.583 nan 8.230 nan 0.000 0.463 25 D N 1.973 122.362 120.400 -0.018 0.000 2.408 25 D HA 0.097 4.737 4.640 0.000 0.000 0.261 25 D C 1.194 177.480 176.300 -0.022 0.000 1.190 25 D CA -0.355 53.631 54.000 -0.023 0.000 0.910 25 D CB 1.302 42.089 40.800 -0.022 0.000 1.097 25 D HN 0.577 nan 8.370 nan 0.000 0.522 26 T N -0.530 114.009 114.554 -0.025 0.000 2.962 26 T HA -0.015 4.335 4.350 0.000 0.000 0.270 26 T C 1.788 176.474 174.700 -0.024 0.000 1.088 26 T CA 0.847 62.934 62.100 -0.022 0.000 1.127 26 T CB 0.013 68.868 68.868 -0.022 0.000 0.883 26 T HN 0.282 nan 8.240 nan 0.000 0.493 27 G N 0.825 109.607 108.800 -0.031 0.000 2.813 27 G HA2 0.458 4.419 3.960 0.000 0.000 0.209 27 G HA3 0.458 4.419 3.960 0.000 0.000 0.209 27 G C 0.472 175.354 174.900 -0.030 0.000 1.150 27 G CA 0.076 45.156 45.100 -0.033 0.000 0.785 27 G HN 0.840 nan 8.290 nan 0.000 0.535 28 A N 0.441 123.246 122.820 -0.025 0.000 2.276 28 A HA 0.535 4.855 4.320 0.000 0.000 0.316 28 A C 0.594 178.170 177.584 -0.013 0.000 1.229 28 A CA -0.524 51.500 52.037 -0.022 0.000 0.851 28 A CB 0.871 19.859 19.000 -0.020 0.000 1.165 28 A HN 0.065 nan 8.150 nan 0.000 0.513 29 D N 1.088 121.482 120.400 -0.010 0.000 2.277 29 D HA -0.027 4.614 4.640 0.000 0.000 0.208 29 D C 0.092 176.394 176.300 0.003 0.000 0.962 29 D CA 1.152 55.150 54.000 -0.002 0.000 0.865 29 D CB 0.244 41.045 40.800 0.001 0.000 0.939 29 D HN 0.582 nan 8.370 nan 0.000 0.510 30 N N -0.082 118.620 118.700 0.003 0.000 2.381 30 N HA 0.243 4.983 4.740 0.000 0.000 0.294 30 N C -0.640 174.875 175.510 0.008 0.000 1.216 30 N CA -0.277 52.780 53.050 0.011 0.000 0.803 30 N CB 1.827 40.325 38.487 0.018 0.000 1.372 30 N HN -0.262 nan 8.380 nan 0.000 0.500 31 T N 0.835 115.398 114.554 0.014 0.000 2.767 31 T HA 0.421 4.772 4.350 0.000 0.000 0.288 31 T C -0.109 174.600 174.700 0.015 0.000 0.963 31 T CA -0.400 61.706 62.100 0.011 0.000 1.019 31 T CB 0.704 69.580 68.868 0.013 0.000 0.923 31 T HN 0.128 nan 8.240 nan 0.000 0.468 32 V N 5.039 124.956 119.914 0.005 0.000 2.531 32 V HA 0.522 4.642 4.120 0.000 0.000 0.301 32 V C -0.891 175.201 176.094 -0.004 0.000 1.034 32 V CA -0.949 61.354 62.300 0.005 0.000 0.865 32 V CB 1.641 33.465 31.823 0.000 0.000 0.995 32 V HN 0.562 nan 8.190 nan 0.000 0.424 33 L N 3.337 124.556 121.223 -0.006 0.000 2.346 33 L HA 0.534 4.874 4.340 0.000 0.000 0.276 33 L C 0.459 177.315 176.870 -0.024 0.000 1.006 33 L CA -0.432 54.396 54.840 -0.019 0.000 0.817 33 L CB 1.726 43.767 42.059 -0.031 0.000 1.272 33 L HN 0.657 nan 8.230 nan 0.000 0.421 34 E N 2.419 122.603 120.200 -0.026 0.000 2.459 34 E HA 0.008 4.358 4.350 0.000 0.000 0.264 34 E C -0.289 176.288 176.600 -0.038 0.000 1.055 34 E CA -0.220 56.163 56.400 -0.028 0.000 0.957 34 E CB 0.421 30.106 29.700 -0.024 0.000 0.952 34 E HN 0.406 nan 8.360 nan 0.000 0.448 35 E N 3.027 123.204 120.200 -0.039 0.000 2.765 35 E HA -0.081 4.270 4.350 0.000 0.000 0.256 35 E C 0.179 176.746 176.600 -0.055 0.000 0.935 35 E CA 0.782 57.151 56.400 -0.051 0.000 0.954 35 E CB -0.294 29.378 29.700 -0.046 0.000 0.908 35 E HN 0.410 nan 8.360 nan 0.000 0.500 36 M N -0.684 118.871 119.600 -0.073 0.000 2.682 36 M HA 0.363 4.844 4.480 0.000 0.000 0.272 36 M C -0.963 175.277 176.300 -0.101 0.000 1.232 36 M CA -0.978 54.274 55.300 -0.080 0.000 0.849 36 M CB 2.336 34.884 32.600 -0.087 0.000 1.695 36 M HN 0.127 nan 8.290 nan 0.000 0.481 37 S N 1.672 117.319 115.700 -0.089 0.000 2.416 37 S HA 0.628 5.098 4.470 0.000 0.000 0.287 37 S C -0.974 173.542 174.600 -0.141 0.000 1.139 37 S CA -0.619 57.529 58.200 -0.087 0.000 1.058 37 S CB -0.197 62.975 63.200 -0.046 0.000 0.967 37 S HN 0.582 nan 8.310 nan 0.000 0.495 38 L N 7.317 128.402 121.223 -0.229 0.000 2.333 38 L HA 0.535 4.875 4.340 0.000 0.000 0.280 38 L C -1.836 174.942 176.870 -0.154 0.000 1.004 38 L CA -2.125 52.501 54.840 -0.357 0.000 0.820 38 L CB 2.014 43.509 42.059 -0.940 0.000 1.247 38 L HN 0.526 nan 8.230 nan 0.000 0.416 39 P HA 0.337 nan 4.420 nan 0.000 0.272 39 P C 0.069 177.485 177.300 0.193 0.000 1.223 39 P CA 0.298 63.441 63.100 0.072 0.000 0.784 39 P CB 1.217 32.939 31.700 0.037 0.000 0.923 40 G N 0.572 109.509 108.800 0.230 0.000 2.685 40 G HA2 0.207 4.168 3.960 0.000 0.000 0.387 40 G HA3 0.207 4.168 3.960 0.000 0.000 0.387 40 G C -0.414 174.681 174.900 0.325 0.000 1.324 40 G CA -0.374 44.870 45.100 0.241 0.000 0.878 40 G HN 0.679 nan 8.290 nan 0.000 0.527 41 A N 0.054 122.984 122.820 0.184 0.000 2.425 41 A HA 0.698 5.018 4.320 0.000 0.000 0.242 41 A C 0.439 178.039 177.584 0.027 0.000 1.077 41 A CA 1.123 53.195 52.037 0.057 0.000 0.781 41 A CB 0.149 19.126 19.000 -0.039 0.000 1.020 41 A HN 2.040 nan 8.150 nan 0.000 0.494 42 W N -0.049 121.085 121.300 -0.276 0.000 3.047 42 W HA 0.668 5.329 4.660 0.001 0.000 0.341 42 W C -1.294 175.077 176.519 -0.247 0.000 1.225 42 W CA -1.022 56.043 57.345 -0.467 0.000 1.150 42 W CB 0.956 29.887 29.460 -0.880 0.000 1.470 42 W HN 0.480 nan 8.180 nan 0.000 0.578 43 K N 1.110 121.535 120.400 0.041 0.000 2.259 43 K HA 0.494 4.814 4.320 0.000 0.000 0.249 43 K C -2.634 174.092 176.600 0.211 0.000 0.942 43 K CA -1.945 54.341 56.287 -0.001 0.000 0.816 43 K CB 1.978 34.473 32.500 -0.009 0.000 1.155 43 K HN -0.006 nan 8.250 nan 0.000 0.428 44 P HA 0.212 nan 4.420 nan 0.000 0.271 44 P C -0.701 176.671 177.300 0.121 0.000 1.216 44 P CA -0.078 63.147 63.100 0.209 0.000 0.776 44 P CB 0.673 32.449 31.700 0.126 0.000 0.881 45 K N 1.616 122.086 120.400 0.117 0.000 2.556 45 K HA 0.602 4.922 4.320 0.000 0.000 0.274 45 K C -1.310 175.342 176.600 0.088 0.000 0.966 45 K CA -0.949 55.390 56.287 0.086 0.000 0.865 45 K CB 2.118 34.666 32.500 0.080 0.000 1.444 45 K HN 0.321 nan 8.250 nan 0.000 0.433 46 M N 3.419 123.075 119.600 0.094 0.000 2.321 46 M HA 0.512 4.992 4.480 0.000 0.000 0.315 46 M C -1.171 175.238 176.300 0.182 0.000 1.052 46 M CA -0.647 54.734 55.300 0.136 0.000 0.936 46 M CB 1.266 33.931 32.600 0.108 0.000 1.639 46 M HN 0.522 nan 8.290 nan 0.000 0.433 47 I N 1.017 121.700 120.570 0.188 0.000 2.545 47 I HA 0.948 5.118 4.170 0.000 0.000 0.292 47 I C -0.162 175.977 176.117 0.036 0.000 1.040 47 I CA -0.876 60.502 61.300 0.130 0.000 1.068 47 I CB 2.056 40.086 38.000 0.050 0.000 1.251 47 I HN 0.695 nan 8.210 nan 0.000 0.424 48 G N 3.112 111.817 108.800 -0.158 0.000 2.348 48 G HA2 0.677 4.637 3.960 0.000 0.000 0.312 48 G HA3 0.677 4.637 3.960 0.000 0.000 0.312 48 G C -0.320 174.330 174.900 -0.417 0.000 1.126 48 G CA -0.399 44.252 45.100 -0.750 0.000 0.865 48 G HN 1.060 nan 8.290 nan 0.000 0.474 49 G N 0.280 108.834 108.800 -0.412 0.000 3.262 49 G HA2 0.536 4.496 3.960 0.000 0.000 0.229 49 G HA3 0.536 4.496 3.960 0.000 0.000 0.229 49 G C -0.590 174.179 174.900 -0.218 0.000 1.280 49 G CA -0.983 43.977 45.100 -0.233 0.000 0.951 49 G HN 0.679 nan 8.290 nan 0.000 0.589 50 I N 0.787 121.275 120.570 -0.135 0.000 2.588 50 I HA 0.360 4.530 4.170 0.000 0.000 0.283 50 I C 1.459 177.520 176.117 -0.093 0.000 1.119 50 I CA 1.849 63.088 61.300 -0.102 0.000 1.419 50 I CB 1.197 39.156 38.000 -0.068 0.000 1.394 50 I HN 1.029 nan 8.210 nan 0.000 0.562 51 G N 3.639 112.395 108.800 -0.073 0.000 2.258 51 G HA2 -0.103 3.857 3.960 0.000 0.000 0.233 51 G HA3 -0.103 3.857 3.960 0.000 0.000 0.233 51 G C 0.460 175.341 174.900 -0.031 0.000 1.006 51 G CA -0.185 44.889 45.100 -0.043 0.000 0.620 51 G HN 1.511 nan 8.290 nan 0.000 0.511 52 G N -1.232 107.507 108.800 -0.102 0.000 2.292 52 G HA2 0.483 4.444 3.960 0.000 0.000 0.194 52 G HA3 0.483 4.444 3.960 0.000 0.000 0.194 52 G C -0.913 173.819 174.900 -0.279 0.000 1.329 52 G CA -0.155 44.920 45.100 -0.042 0.000 1.100 52 G HN 1.016 nan 8.290 nan 0.000 0.470 53 F N 0.742 120.693 119.950 0.002 0.000 2.577 53 F HA 0.794 5.321 4.527 -0.000 0.000 0.318 53 F C 0.564 176.366 175.800 0.004 0.000 1.065 53 F CA -0.835 57.167 58.000 0.004 0.000 0.929 53 F CB 2.249 41.252 39.000 0.006 0.000 1.237 53 F HN 0.616 nan 8.300 nan 0.000 0.468 54 I N -0.886 119.783 120.570 0.164 0.000 2.608 54 I HA 0.561 4.731 4.170 0.000 0.000 0.295 54 I C -1.259 174.919 176.117 0.102 0.000 1.049 54 I CA -1.063 60.298 61.300 0.101 0.000 1.063 54 I CB 2.081 40.108 38.000 0.045 0.000 1.248 54 I HN 0.432 nan 8.210 nan 0.000 0.424 55 K N 4.996 125.440 120.400 0.074 0.000 2.312 55 K HA 0.501 4.821 4.320 0.000 0.000 0.287 55 K C -0.415 176.207 176.600 0.037 0.000 1.062 55 K CA -0.528 55.797 56.287 0.062 0.000 0.934 55 K CB 1.524 34.056 32.500 0.053 0.000 1.027 55 K HN 0.607 nan 8.250 nan 0.000 0.478 56 V N 0.314 120.253 119.914 0.042 0.000 3.046 56 V HA 0.552 4.672 4.120 0.000 0.000 0.316 56 V C -0.479 175.614 176.094 -0.002 0.000 1.104 56 V CA -1.355 60.954 62.300 0.014 0.000 1.006 56 V CB 1.819 33.663 31.823 0.035 0.000 1.058 56 V HN 0.660 nan 8.190 nan 0.000 0.440 57 R N 1.800 122.254 120.500 -0.077 0.000 2.265 57 R HA 0.454 4.794 4.340 0.000 0.000 0.319 57 R C -0.551 175.747 176.300 -0.004 0.000 1.006 57 R CA -0.407 55.603 56.100 -0.150 0.000 0.880 57 R CB 1.602 31.503 30.300 -0.666 0.000 1.077 57 R HN 0.881 nan 8.270 nan 0.000 0.454 58 Q N 3.333 123.159 119.800 0.043 0.000 2.296 58 Q HA 0.188 4.529 4.340 0.000 0.000 0.257 58 Q C -1.435 174.532 176.000 -0.056 0.000 0.942 58 Q CA -0.365 55.469 55.803 0.051 0.000 0.939 58 Q CB 0.700 29.479 28.738 0.069 0.000 1.198 58 Q HN 0.530 nan 8.270 nan 0.000 0.429 59 Y N 2.630 122.993 120.300 0.105 0.000 2.328 59 Y HA 0.299 4.849 4.550 0.000 0.000 0.336 59 Y C -0.280 175.660 175.900 0.067 0.000 0.960 59 Y CA -0.899 57.260 58.100 0.099 0.000 1.134 59 Y CB 1.527 40.029 38.460 0.069 0.000 1.166 59 Y HN 0.588 nan 8.280 nan 0.000 0.464 60 D N 2.441 122.952 120.400 0.185 0.000 2.277 60 D HA 0.169 4.809 4.640 0.000 0.000 0.250 60 D C -0.242 176.124 176.300 0.111 0.000 1.032 60 D CA -0.392 53.679 54.000 0.118 0.000 0.947 60 D CB 1.293 42.139 40.800 0.076 0.000 1.159 60 D HN 0.582 nan 8.370 nan 0.000 0.460 61 Q N -0.242 119.605 119.800 0.078 0.000 2.435 61 Q HA -0.177 4.163 4.340 0.000 0.000 0.312 61 Q C -0.448 175.590 176.000 0.063 0.000 1.333 61 Q CA 0.415 56.255 55.803 0.061 0.000 0.883 61 Q CB -0.867 27.902 28.738 0.052 0.000 1.170 61 Q HN 0.341 nan 8.270 nan 0.000 0.443 62 I N 1.047 121.657 120.570 0.066 0.000 2.371 62 I HA 0.154 4.325 4.170 0.000 0.000 0.290 62 I C 0.448 176.580 176.117 0.025 0.000 1.028 62 I CA -0.799 60.527 61.300 0.043 0.000 1.345 62 I CB 0.686 38.706 38.000 0.035 0.000 1.407 62 I HN 0.235 nan 8.210 nan 0.000 0.501 63 L N 8.512 129.744 121.223 0.015 0.000 2.360 63 L HA 0.434 4.774 4.340 0.000 0.000 0.276 63 L C -0.474 176.398 176.870 0.004 0.000 1.121 63 L CA 0.514 55.361 54.840 0.012 0.000 0.845 63 L CB 0.405 42.471 42.059 0.011 0.000 1.143 63 L HN 0.539 nan 8.230 nan 0.000 0.452 64 I N 4.145 124.721 120.570 0.010 0.000 2.582 64 I HA 0.380 4.551 4.170 0.000 0.000 0.292 64 I C -0.907 175.221 176.117 0.019 0.000 1.066 64 I CA -0.512 60.792 61.300 0.008 0.000 1.053 64 I CB 1.860 39.863 38.000 0.006 0.000 1.241 64 I HN 0.728 nan 8.210 nan 0.000 0.421 65 E N 7.637 127.847 120.200 0.016 0.000 2.121 65 E HA 0.421 4.772 4.350 0.000 0.000 0.255 65 E C -1.285 175.337 176.600 0.036 0.000 0.906 65 E CA -0.475 55.941 56.400 0.027 0.000 0.745 65 E CB 0.793 30.501 29.700 0.013 0.000 1.155 65 E HN 0.473 nan 8.360 nan 0.000 0.424 66 I N 3.891 124.499 120.570 0.063 0.000 2.297 66 I HA 0.115 4.285 4.170 0.000 0.000 0.291 66 I C 0.382 176.570 176.117 0.119 0.000 1.033 66 I CA -0.571 60.770 61.300 0.068 0.000 1.253 66 I CB 1.205 39.234 38.000 0.048 0.000 1.396 66 I HN 0.705 nan 8.210 nan 0.000 0.476 67 C N 6.040 125.391 119.300 0.085 0.000 4.165 67 C HA -0.195 4.265 4.460 0.000 0.000 0.299 67 C C 1.550 176.584 174.990 0.073 0.000 1.445 67 C CA 0.691 59.767 59.018 0.096 0.000 2.029 67 C CB -2.373 25.446 27.740 0.132 0.000 1.288 67 C HN 1.331 nan 8.230 nan 0.000 0.752 68 G N -0.010 108.801 108.800 0.019 0.000 2.143 68 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 68 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 68 G C -0.152 174.651 174.900 -0.161 0.000 0.991 68 G CA 0.581 45.639 45.100 -0.070 0.000 0.689 68 G HN 0.992 nan 8.290 nan 0.000 0.522 69 H N 0.292 119.363 119.070 0.002 0.000 2.511 69 H HA 0.360 4.916 4.556 0.000 0.000 0.328 69 H C 0.183 175.512 175.328 0.002 0.000 1.044 69 H CA -0.543 55.507 56.048 0.003 0.000 1.212 69 H CB 1.295 31.059 29.762 0.004 0.000 1.428 69 H HN 0.169 nan 8.280 nan 0.000 0.483 70 K N 1.863 122.323 120.400 0.100 0.000 2.276 70 K HA 0.539 4.859 4.320 0.000 0.000 0.283 70 K C -0.538 176.099 176.600 0.063 0.000 1.044 70 K CA -0.323 56.002 56.287 0.063 0.000 0.944 70 K CB 0.970 33.491 32.500 0.035 0.000 1.012 70 K HN 0.641 nan 8.250 nan 0.000 0.472 71 A N 3.898 126.745 122.820 0.045 0.000 2.486 71 A HA 0.617 4.937 4.320 0.000 0.000 0.300 71 A C -1.076 176.524 177.584 0.026 0.000 1.048 71 A CA -0.770 51.287 52.037 0.034 0.000 0.696 71 A CB 0.920 19.936 19.000 0.028 0.000 1.278 71 A HN 0.668 nan 8.150 nan 0.000 0.405 72 I N 1.212 121.797 120.570 0.025 0.000 2.474 72 I HA 0.749 4.919 4.170 0.000 0.000 0.294 72 I C 0.646 176.779 176.117 0.027 0.000 1.005 72 I CA -0.179 61.137 61.300 0.026 0.000 1.113 72 I CB 2.342 40.358 38.000 0.026 0.000 1.289 72 I HN 0.979 nan 8.210 nan 0.000 0.436 73 G N 2.694 111.514 108.800 0.033 0.000 2.342 73 G HA2 0.214 4.174 3.960 0.000 0.000 0.297 73 G HA3 0.214 4.174 3.960 0.000 0.000 0.297 73 G C -1.324 173.607 174.900 0.051 0.000 1.313 73 G CA -0.600 44.522 45.100 0.037 0.000 0.830 73 G HN 0.336 nan 8.290 nan 0.000 0.506 74 T N 0.696 115.282 114.554 0.054 0.000 2.799 74 T HA 0.462 4.813 4.350 0.000 0.000 0.296 74 T C 0.181 174.924 174.700 0.072 0.000 0.947 74 T CA 0.122 62.266 62.100 0.073 0.000 1.141 74 T CB 0.774 69.681 68.868 0.064 0.000 0.891 74 T HN 0.519 nan 8.240 nan 0.000 0.533 75 V N 5.388 125.362 119.914 0.100 0.000 2.513 75 V HA 0.459 4.579 4.120 0.000 0.000 0.299 75 V C -0.436 175.740 176.094 0.137 0.000 1.035 75 V CA -0.967 61.385 62.300 0.086 0.000 0.889 75 V CB 1.754 33.604 31.823 0.044 0.000 0.988 75 V HN 0.553 nan 8.190 nan 0.000 0.440 76 L N 4.883 126.162 121.223 0.094 0.000 2.307 76 L HA 0.600 4.940 4.340 0.000 0.000 0.284 76 L C -0.215 176.697 176.870 0.070 0.000 1.023 76 L CA -0.189 54.710 54.840 0.099 0.000 0.810 76 L CB 1.834 43.930 42.059 0.063 0.000 1.231 76 L HN 0.393 nan 8.230 nan 0.000 0.423 77 V N 2.904 122.867 119.914 0.082 0.000 2.409 77 V HA 0.976 5.096 4.120 0.000 0.000 0.291 77 V C 0.363 176.445 176.094 -0.020 0.000 1.020 77 V CA -0.200 62.112 62.300 0.020 0.000 0.848 77 V CB 1.077 32.912 31.823 0.019 0.000 0.990 77 V HN 0.920 nan 8.190 nan 0.000 0.430 78 G N 5.342 114.127 108.800 -0.025 0.000 2.430 78 G HA2 0.454 4.414 3.960 0.000 0.000 0.300 78 G HA3 0.454 4.414 3.960 0.000 0.000 0.300 78 G C -3.096 171.792 174.900 -0.020 0.000 1.330 78 G CA -0.585 44.498 45.100 -0.028 0.000 0.813 78 G HN 0.358 nan 8.290 nan 0.000 0.487 79 P HA 0.154 nan 4.420 nan 0.000 0.249 79 P C 0.417 177.712 177.300 -0.009 0.000 1.686 79 P CA 0.284 63.377 63.100 -0.011 0.000 0.873 79 P CB -0.305 31.391 31.700 -0.006 0.000 1.828 80 T N 2.091 116.638 114.554 -0.012 0.000 2.907 80 T HA 0.212 4.563 4.350 0.000 0.000 0.298 80 T C -1.171 173.521 174.700 -0.014 0.000 1.017 80 T CA -1.677 60.415 62.100 -0.013 0.000 1.118 80 T CB 0.567 69.427 68.868 -0.014 0.000 0.948 80 T HN 0.071 nan 8.240 nan 0.000 0.531 81 P HA 0.155 nan 4.420 nan 0.000 0.236 81 P C -0.317 176.975 177.300 -0.013 0.000 1.177 81 P CA 0.276 63.369 63.100 -0.013 0.000 0.773 81 P CB 0.282 31.975 31.700 -0.012 0.000 0.878 82 V N 0.729 120.634 119.914 -0.014 0.000 2.808 82 V HA 0.228 4.348 4.120 0.000 0.000 0.308 82 V C -0.333 175.752 176.094 -0.014 0.000 1.099 82 V CA -1.038 61.255 62.300 -0.013 0.000 0.920 82 V CB 2.026 33.841 31.823 -0.013 0.000 1.014 82 V HN -0.091 nan 8.190 nan 0.000 0.425 83 N N 3.775 122.467 118.700 -0.013 0.000 2.468 83 N HA 0.371 5.111 4.740 0.000 0.000 0.265 83 N C -0.727 174.776 175.510 -0.011 0.000 1.199 83 N CA 0.288 53.330 53.050 -0.013 0.000 0.928 83 N CB 1.117 39.596 38.487 -0.014 0.000 1.059 83 N HN 0.539 nan 8.380 nan 0.000 0.467 84 I N 3.080 123.643 120.570 -0.011 0.000 2.406 84 I HA 0.272 4.442 4.170 0.000 0.000 0.290 84 I C -0.208 175.905 176.117 -0.008 0.000 0.999 84 I CA -0.666 60.628 61.300 -0.011 0.000 1.124 84 I CB 1.651 39.643 38.000 -0.013 0.000 1.289 84 I HN 0.195 nan 8.210 nan 0.000 0.441 85 I N 5.772 126.338 120.570 -0.008 0.000 2.306 85 I HA 0.364 4.535 4.170 0.000 0.000 0.288 85 I C 0.851 176.963 176.117 -0.008 0.000 1.036 85 I CA -0.031 61.265 61.300 -0.006 0.000 1.221 85 I CB 0.368 38.365 38.000 -0.005 0.000 1.385 85 I HN 0.611 nan 8.210 nan 0.000 0.472 86 G N 5.625 114.422 108.800 -0.005 0.000 2.537 86 G HA2 0.348 4.308 3.960 0.000 0.000 0.297 86 G HA3 0.348 4.308 3.960 0.000 0.000 0.297 86 G C 0.878 175.775 174.900 -0.006 0.000 1.310 86 G CA -0.506 44.590 45.100 -0.006 0.000 1.027 86 G HN 0.562 nan 8.290 nan 0.000 0.505 87 R N 0.120 120.617 120.500 -0.005 0.000 2.152 87 R HA -0.125 4.216 4.340 0.000 0.000 0.232 87 R C 2.448 178.746 176.300 -0.002 0.000 1.117 87 R CA 1.305 57.402 56.100 -0.005 0.000 0.981 87 R CB -0.168 30.129 30.300 -0.004 0.000 0.870 87 R HN 0.714 nan 8.270 nan 0.000 0.451 88 N N 1.263 119.965 118.700 0.003 0.000 2.192 88 N HA -0.211 4.530 4.740 0.000 0.000 0.188 88 N C 1.501 177.015 175.510 0.005 0.000 1.013 88 N CA 1.554 54.608 53.050 0.007 0.000 0.863 88 N CB -0.270 38.225 38.487 0.014 0.000 0.990 88 N HN 0.303 nan 8.380 nan 0.000 0.430 89 L N -0.312 120.912 121.223 0.002 0.000 2.470 89 L HA 0.223 4.563 4.340 0.000 0.000 0.219 89 L C 2.465 179.326 176.870 -0.014 0.000 1.071 89 L CA -0.042 54.798 54.840 -0.001 0.000 0.850 89 L CB -0.117 41.944 42.059 0.004 0.000 1.040 89 L HN -0.014 nan 8.230 nan 0.000 0.475 90 L N 0.220 121.433 121.223 -0.017 0.000 2.042 90 L HA -0.195 4.145 4.340 0.000 0.000 0.210 90 L C 2.784 179.632 176.870 -0.036 0.000 1.076 90 L CA 2.010 56.832 54.840 -0.030 0.000 0.749 90 L CB -0.999 41.046 42.059 -0.024 0.000 0.893 90 L HN 0.446 nan 8.230 nan 0.000 0.432 91 T N -3.536 111.004 114.554 -0.022 0.000 2.929 91 T HA -0.171 4.179 4.350 0.000 0.000 0.271 91 T C 1.685 176.371 174.700 -0.023 0.000 1.085 91 T CA 0.739 62.827 62.100 -0.020 0.000 1.125 91 T CB -0.159 68.704 68.868 -0.009 0.000 0.874 91 T HN 0.338 nan 8.240 nan 0.000 0.494 92 Q N 1.100 120.887 119.800 -0.022 0.000 2.389 92 Q HA 0.223 4.564 4.340 0.000 0.000 0.204 92 Q C 2.101 178.080 176.000 -0.036 0.000 0.944 92 Q CA 0.714 56.508 55.803 -0.016 0.000 0.908 92 Q CB -0.194 28.543 28.738 -0.001 0.000 1.002 92 Q HN 0.886 nan 8.270 nan 0.000 0.493 93 I N -4.060 116.459 120.570 -0.086 0.000 3.927 93 I HA 0.475 4.646 4.170 0.000 0.000 0.332 93 I C 0.645 176.621 176.117 -0.234 0.000 1.485 93 I CA -0.005 61.169 61.300 -0.211 0.000 1.131 93 I CB 0.122 37.949 38.000 -0.289 0.000 1.092 93 I HN 0.034 nan 8.210 nan 0.000 0.410 94 G N 1.734 110.466 108.800 -0.114 0.000 2.273 94 G HA2 -0.325 3.635 3.960 0.000 0.000 0.280 94 G HA3 -0.325 3.635 3.960 0.000 0.000 0.280 94 G C 0.182 175.033 174.900 -0.081 0.000 1.047 94 G CA 0.221 45.273 45.100 -0.080 0.000 0.869 94 G HN 0.650 nan 8.290 nan 0.000 0.502 95 C N 1.982 121.235 119.300 -0.079 0.000 2.482 95 C HA 0.782 5.242 4.460 0.000 0.000 0.378 95 C C 1.190 176.162 174.990 -0.029 0.000 1.284 95 C CA 0.496 59.479 59.018 -0.059 0.000 1.826 95 C CB -0.603 27.102 27.740 -0.059 0.000 2.473 95 C HN 1.047 nan 8.230 nan 0.000 0.562 96 T N 4.856 119.400 114.554 -0.017 0.000 2.908 96 T HA 0.617 4.968 4.350 0.000 0.000 0.290 96 T C -0.731 173.981 174.700 0.019 0.000 1.034 96 T CA -0.777 61.323 62.100 -0.000 0.000 1.010 96 T CB 1.073 69.938 68.868 -0.005 0.000 1.068 96 T HN 0.608 nan 8.240 nan 0.000 0.481 97 L N 2.340 123.591 121.223 0.045 0.000 2.292 97 L HA 0.523 4.863 4.340 0.000 0.000 0.284 97 L C -0.167 176.770 176.870 0.111 0.000 1.065 97 L CA -0.746 54.151 54.840 0.095 0.000 0.806 97 L CB 1.000 43.145 42.059 0.144 0.000 1.175 97 L HN 0.702 nan 8.230 nan 0.000 0.431 98 N N 2.920 121.693 118.700 0.121 0.000 2.354 98 N HA 0.692 5.432 4.740 0.000 0.000 0.287 98 N C -1.124 174.500 175.510 0.190 0.000 1.016 98 N CA -0.340 52.748 53.050 0.063 0.000 0.871 98 N CB 1.577 40.076 38.487 0.020 0.000 1.299 98 N HN 0.351 nan 8.380 nan 0.000 0.482 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574