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 1hpx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI 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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 Q N 1.341 121.150 119.800 0.016 0.000 2.333 2 Q HA 0.653 5.024 4.340 0.053 0.000 0.265 2 Q C -1.127 174.889 176.000 0.026 0.000 0.989 2 Q CA -0.639 55.174 55.803 0.018 0.000 0.842 2 Q CB 1.052 29.807 28.738 0.027 0.000 1.262 2 Q HN 0.419 nan 8.270 nan 0.000 0.451 3 I N 3.887 124.467 120.570 0.016 0.000 2.378 3 I HA 0.299 4.501 4.170 0.053 0.000 0.291 3 I C 0.472 176.598 176.117 0.014 0.000 0.992 3 I CA -0.717 60.594 61.300 0.019 0.000 1.154 3 I CB 1.825 39.825 38.000 0.001 0.000 1.315 3 I HN 0.688 nan 8.210 nan 0.000 0.448 4 T N 3.468 118.050 114.554 0.046 0.000 2.824 4 T HA 0.515 4.896 4.350 0.053 0.000 0.277 4 T C 0.368 175.019 174.700 -0.082 0.000 0.975 4 T CA -0.674 61.430 62.100 0.008 0.000 0.966 4 T CB 1.412 70.404 68.868 0.207 0.000 1.054 4 T HN 0.472 nan 8.240 nan 0.000 0.533 5 L N -0.138 120.901 121.223 -0.307 0.000 3.017 5 L HA 0.329 4.701 4.340 0.053 0.000 0.255 5 L C 0.884 177.562 176.870 -0.319 0.000 1.247 5 L CA -0.568 54.106 54.840 -0.277 0.000 1.038 5 L CB -0.234 41.650 42.059 -0.292 0.000 1.380 5 L HN 0.759 nan 8.230 nan 0.000 0.548 6 W N 0.388 121.681 121.300 -0.011 0.000 2.425 6 W HA -0.029 4.664 4.660 0.054 0.000 0.277 6 W C 1.171 177.683 176.519 -0.012 0.000 1.231 6 W CA 0.190 57.528 57.345 -0.012 0.000 1.248 6 W CB -0.067 29.387 29.460 -0.009 0.000 1.117 6 W HN 0.205 nan 8.180 nan 0.000 0.568 7 Q N -0.256 119.642 119.800 0.163 0.000 2.297 7 Q HA 0.398 4.769 4.340 0.053 0.000 0.269 7 Q C -0.050 175.967 176.000 0.029 0.000 1.051 7 Q CA -1.137 54.719 55.803 0.088 0.000 0.869 7 Q CB 1.310 30.098 28.738 0.083 0.000 1.346 7 Q HN -0.152 nan 8.270 nan 0.000 0.457 8 R N 2.110 122.620 120.500 0.016 0.000 2.585 8 R HA 0.028 4.399 4.340 0.053 0.000 0.275 8 R C -1.920 174.379 176.300 -0.002 0.000 1.018 8 R CA -0.853 55.245 56.100 -0.004 0.000 1.072 8 R CB -0.014 30.284 30.300 -0.003 0.000 0.953 8 R HN 0.340 nan 8.270 nan 0.000 0.419 9 P HA 0.044 nan 4.420 nan 0.000 0.237 9 P C -0.718 176.576 177.300 -0.009 0.000 1.788 9 P CA 0.232 63.324 63.100 -0.012 0.000 1.061 9 P CB 0.039 31.724 31.700 -0.025 0.000 1.967 10 L N 2.632 123.853 121.223 -0.002 0.000 2.305 10 L HA 0.425 4.797 4.340 0.053 0.000 0.281 10 L C 0.900 177.770 176.870 0.000 0.000 1.085 10 L CA -0.676 54.163 54.840 -0.002 0.000 0.813 10 L CB 1.426 43.486 42.059 0.000 0.000 1.157 10 L HN 0.108 nan 8.230 nan 0.000 0.436 11 V N -0.647 119.266 119.914 -0.002 0.000 3.141 11 V HA 0.631 4.782 4.120 0.053 0.000 0.312 11 V C -0.156 175.939 176.094 0.003 0.000 1.157 11 V CA -0.668 61.633 62.300 0.002 0.000 1.041 11 V CB 1.958 33.780 31.823 -0.001 0.000 1.071 11 V HN 0.626 nan 8.190 nan 0.000 0.441 12 T N 4.012 118.570 114.554 0.007 0.000 2.806 12 T HA 0.701 5.083 4.350 0.053 0.000 0.290 12 T C -0.033 174.673 174.700 0.009 0.000 0.966 12 T CA 0.006 62.110 62.100 0.007 0.000 1.060 12 T CB 0.612 69.485 68.868 0.009 0.000 0.927 12 T HN 0.941 nan 8.240 nan 0.000 0.485 13 I N -0.267 120.305 120.570 0.003 0.000 2.740 13 I HA 0.721 4.923 4.170 0.053 0.000 0.303 13 I C -0.546 175.571 176.117 -0.001 0.000 1.044 13 I CA -1.217 60.086 61.300 0.004 0.000 1.064 13 I CB 2.073 40.072 38.000 -0.002 0.000 1.249 13 I HN 0.351 nan 8.210 nan 0.000 0.433 14 K N 5.682 126.082 120.400 0.001 0.000 2.274 14 K HA 0.692 5.044 4.320 0.053 0.000 0.262 14 K C -1.727 174.866 176.600 -0.011 0.000 0.961 14 K CA -0.712 55.572 56.287 -0.005 0.000 0.833 14 K CB 2.024 34.523 32.500 -0.002 0.000 1.102 14 K HN 0.836 nan 8.250 nan 0.000 0.436 15 I N 2.693 123.250 120.570 -0.022 0.000 2.571 15 I HA 0.305 4.506 4.170 0.053 0.000 0.289 15 I C 0.226 176.317 176.117 -0.043 0.000 1.115 15 I CA 0.064 61.343 61.300 -0.034 0.000 1.045 15 I CB 1.724 39.698 38.000 -0.044 0.000 1.238 15 I HN 0.882 nan 8.210 nan 0.000 0.424 16 G N 4.808 113.581 108.800 -0.045 0.000 2.341 16 G HA2 -0.143 3.848 3.960 0.053 0.000 0.292 16 G HA3 -0.143 3.848 3.960 0.053 0.000 0.292 16 G C 1.066 175.947 174.900 -0.031 0.000 1.021 16 G CA 0.569 45.642 45.100 -0.046 0.000 0.905 16 G HN 2.074 nan 8.290 nan 0.000 0.508 17 G N -2.207 106.579 108.800 -0.023 0.000 2.196 17 G HA2 -0.298 3.693 3.960 0.053 0.000 0.268 17 G HA3 -0.298 3.693 3.960 0.053 0.000 0.268 17 G C 0.471 175.361 174.900 -0.017 0.000 0.975 17 G CA 1.317 46.407 45.100 -0.016 0.000 0.648 17 G HN 1.055 nan 8.290 nan 0.000 0.538 18 Q N -0.818 118.968 119.800 -0.022 0.000 2.205 18 Q HA 0.714 5.086 4.340 0.053 0.000 0.249 18 Q C -0.268 175.722 176.000 -0.017 0.000 0.948 18 Q CA -0.731 55.060 55.803 -0.020 0.000 0.895 18 Q CB 1.895 30.617 28.738 -0.026 0.000 1.249 18 Q HN 0.226 nan 8.270 nan 0.000 0.458 19 L N 1.273 122.488 121.223 -0.013 0.000 2.325 19 L HA 0.451 4.823 4.340 0.053 0.000 0.278 19 L C -0.431 176.432 176.870 -0.012 0.000 1.023 19 L CA 0.182 55.016 54.840 -0.010 0.000 0.811 19 L CB 1.257 43.313 42.059 -0.006 0.000 1.249 19 L HN 0.484 nan 8.230 nan 0.000 0.431 20 K N 2.060 122.454 120.400 -0.011 0.000 2.533 20 K HA 0.499 4.850 4.320 0.053 0.000 0.272 20 K C -1.292 175.303 176.600 -0.009 0.000 0.985 20 K CA -0.897 55.383 56.287 -0.013 0.000 0.876 20 K CB 2.287 34.776 32.500 -0.019 0.000 1.452 20 K HN 0.467 nan 8.250 nan 0.000 0.439 21 E N 0.380 120.575 120.200 -0.009 0.000 2.214 21 E HA 0.650 5.031 4.350 0.053 0.000 0.274 21 E C -1.301 175.293 176.600 -0.010 0.000 0.977 21 E CA -0.730 55.666 56.400 -0.007 0.000 0.827 21 E CB 1.959 31.655 29.700 -0.006 0.000 1.130 21 E HN 0.573 nan 8.360 nan 0.000 0.394 22 A N 2.267 125.081 122.820 -0.009 0.000 2.587 22 A HA 0.530 4.881 4.320 0.053 0.000 0.293 22 A C -1.847 175.729 177.584 -0.012 0.000 1.087 22 A CA -0.685 51.345 52.037 -0.012 0.000 0.692 22 A CB 1.207 20.199 19.000 -0.013 0.000 1.291 22 A HN 0.437 nan 8.150 nan 0.000 0.407 23 L N 1.021 122.235 121.223 -0.015 0.000 2.307 23 L HA 0.584 4.956 4.340 0.053 0.000 0.282 23 L C -0.690 176.168 176.870 -0.020 0.000 1.051 23 L CA -0.365 54.464 54.840 -0.017 0.000 0.804 23 L CB 0.964 43.011 42.059 -0.019 0.000 1.197 23 L HN 0.588 nan 8.230 nan 0.000 0.431 24 L N 4.714 125.924 121.223 -0.022 0.000 2.315 24 L HA 0.309 4.680 4.340 0.053 0.000 0.283 24 L C -0.501 176.353 176.870 -0.027 0.000 1.089 24 L CA -0.126 54.699 54.840 -0.024 0.000 0.833 24 L CB 0.547 42.590 42.059 -0.028 0.000 1.170 24 L HN 0.556 nan 8.230 nan 0.000 0.442 25 D N 2.023 122.408 120.400 -0.025 0.000 2.420 25 D HA 0.086 4.757 4.640 0.053 0.000 0.255 25 D C 1.142 177.427 176.300 -0.024 0.000 1.185 25 D CA -0.399 53.585 54.000 -0.027 0.000 0.904 25 D CB 1.481 42.266 40.800 -0.026 0.000 1.102 25 D HN 0.583 nan 8.370 nan 0.000 0.534 26 T N -0.184 114.355 114.554 -0.025 0.000 3.098 26 T HA 0.027 4.408 4.350 0.053 0.000 0.266 26 T C 1.587 176.276 174.700 -0.019 0.000 1.145 26 T CA 0.725 62.814 62.100 -0.019 0.000 1.092 26 T CB 0.055 68.913 68.868 -0.016 0.000 0.908 26 T HN 0.292 nan 8.240 nan 0.000 0.526 27 G N 0.374 109.160 108.800 -0.025 0.000 3.042 27 G HA2 0.522 4.514 3.960 0.053 0.000 0.212 27 G HA3 0.522 4.514 3.960 0.053 0.000 0.212 27 G C 0.410 175.295 174.900 -0.025 0.000 1.166 27 G CA 0.009 45.094 45.100 -0.026 0.000 0.767 27 G HN 0.801 nan 8.290 nan 0.000 0.546 28 A N 0.498 123.304 122.820 -0.023 0.000 2.288 28 A HA 0.537 4.888 4.320 0.053 0.000 0.320 28 A C 0.677 178.253 177.584 -0.014 0.000 1.217 28 A CA -0.485 51.538 52.037 -0.022 0.000 0.840 28 A CB 0.900 19.886 19.000 -0.023 0.000 1.179 28 A HN 0.039 nan 8.150 nan 0.000 0.504 29 D N 0.959 121.353 120.400 -0.011 0.000 2.144 29 D HA -0.055 4.617 4.640 0.053 0.000 0.199 29 D C 0.074 176.375 176.300 0.002 0.000 0.984 29 D CA 1.614 55.612 54.000 -0.002 0.000 0.834 29 D CB 0.238 41.040 40.800 0.003 0.000 0.955 29 D HN 0.617 nan 8.370 nan 0.000 0.465 30 D N -0.801 119.600 120.400 0.001 0.000 2.450 30 D HA 0.279 4.950 4.640 0.053 0.000 0.238 30 D C -0.507 175.794 176.300 0.002 0.000 1.020 30 D CA -0.349 53.655 54.000 0.007 0.000 1.010 30 D CB 1.823 42.631 40.800 0.013 0.000 1.342 30 D HN -0.259 nan 8.370 nan 0.000 0.530 31 T N 0.641 115.199 114.554 0.008 0.000 2.743 31 T HA 0.434 4.816 4.350 0.053 0.000 0.292 31 T C -0.138 174.565 174.700 0.005 0.000 0.972 31 T CA -0.523 61.580 62.100 0.004 0.000 0.967 31 T CB 0.842 69.715 68.868 0.008 0.000 0.926 31 T HN 0.041 nan 8.240 nan 0.000 0.459 32 V N 5.575 125.486 119.914 -0.005 0.000 2.444 32 V HA 0.540 4.692 4.120 0.053 0.000 0.294 32 V C -0.215 175.869 176.094 -0.016 0.000 1.022 32 V CA -0.918 61.377 62.300 -0.009 0.000 0.850 32 V CB 1.241 33.054 31.823 -0.017 0.000 0.992 32 V HN 0.729 nan 8.190 nan 0.000 0.426 33 L N 3.204 124.415 121.223 -0.019 0.000 2.322 33 L HA 0.606 4.978 4.340 0.053 0.000 0.269 33 L C 0.667 177.517 176.870 -0.034 0.000 1.012 33 L CA -0.897 53.926 54.840 -0.028 0.000 0.815 33 L CB 1.767 43.804 42.059 -0.036 0.000 1.295 33 L HN 0.832 nan 8.230 nan 0.000 0.438 34 E N 0.506 120.685 120.200 -0.035 0.000 2.461 34 E HA -0.006 4.376 4.350 0.053 0.000 0.263 34 E C -0.709 175.863 176.600 -0.046 0.000 1.143 34 E CA -0.648 55.730 56.400 -0.037 0.000 0.994 34 E CB 0.388 30.069 29.700 -0.032 0.000 0.973 34 E HN 0.309 nan 8.360 nan 0.000 0.457 35 E N 1.642 121.814 120.200 -0.047 0.000 2.694 35 E HA -0.055 4.326 4.350 0.053 0.000 0.250 35 E C 0.070 176.638 176.600 -0.053 0.000 0.963 35 E CA 0.930 57.297 56.400 -0.054 0.000 0.949 35 E CB 0.009 29.681 29.700 -0.046 0.000 0.911 35 E HN 0.504 nan 8.360 nan 0.000 0.500 36 M N -0.719 118.841 119.600 -0.066 0.000 2.773 36 M HA 0.400 4.912 4.480 0.053 0.000 0.270 36 M C -0.914 175.341 176.300 -0.074 0.000 1.238 36 M CA -0.949 54.310 55.300 -0.068 0.000 0.832 36 M CB 1.722 34.272 32.600 -0.082 0.000 1.672 36 M HN -0.061 nan 8.290 nan 0.000 0.480 37 S N 2.176 117.842 115.700 -0.057 0.000 2.439 37 S HA 0.660 5.162 4.470 0.053 0.000 0.282 37 S C -0.558 173.974 174.600 -0.113 0.000 1.170 37 S CA -0.687 57.489 58.200 -0.039 0.000 1.054 37 S CB 0.106 63.306 63.200 0.001 0.000 0.956 37 S HN 0.477 nan 8.310 nan 0.000 0.490 38 L N 4.838 125.929 121.223 -0.221 0.000 2.346 38 L HA 0.529 4.901 4.340 0.053 0.000 0.274 38 L C -2.065 174.735 176.870 -0.117 0.000 1.007 38 L CA -2.438 52.198 54.840 -0.340 0.000 0.818 38 L CB 1.772 43.308 42.059 -0.870 0.000 1.284 38 L HN 0.377 nan 8.230 nan 0.000 0.424 39 P HA 0.367 nan 4.420 nan 0.000 0.271 39 P C -0.085 177.319 177.300 0.174 0.000 1.218 39 P CA 0.252 63.400 63.100 0.079 0.000 0.780 39 P CB 1.206 32.930 31.700 0.040 0.000 0.901 40 G N 1.354 110.297 108.800 0.239 0.000 2.408 40 G HA2 0.080 4.071 3.960 0.053 0.000 0.682 40 G HA3 0.080 4.071 3.960 0.053 0.000 0.682 40 G C -1.481 173.632 174.900 0.354 0.000 1.303 40 G CA -1.043 44.237 45.100 0.300 0.000 0.966 40 G HN 0.635 nan 8.290 nan 0.000 0.560 41 R N -0.204 120.412 120.500 0.193 0.000 2.664 41 R HA 0.850 5.222 4.340 0.053 0.000 0.286 41 R C 0.201 176.435 176.300 -0.111 0.000 0.967 41 R CA -0.405 55.692 56.100 -0.005 0.000 0.933 41 R CB 1.316 31.588 30.300 -0.046 0.000 1.146 41 R HN 0.867 nan 8.270 nan 0.000 0.468 42 W N -0.034 121.084 121.300 -0.304 0.000 3.029 42 W HA 0.702 5.386 4.660 0.041 0.000 0.339 42 W C -1.534 174.838 176.519 -0.244 0.000 1.198 42 W CA -1.114 55.953 57.345 -0.463 0.000 1.148 42 W CB 1.011 29.908 29.460 -0.938 0.000 1.451 42 W HN 0.242 nan 8.180 nan 0.000 0.564 43 K N 1.602 122.119 120.400 0.194 0.000 2.378 43 K HA 0.471 4.823 4.320 0.053 0.000 0.252 43 K C -2.729 174.088 176.600 0.363 0.000 0.931 43 K CA -2.052 54.316 56.287 0.134 0.000 0.794 43 K CB 1.687 34.219 32.500 0.053 0.000 1.181 43 K HN -0.029 nan 8.250 nan 0.000 0.425 44 P HA 0.133 nan 4.420 nan 0.000 0.271 44 P C -0.997 176.387 177.300 0.140 0.000 1.216 44 P CA -0.350 62.917 63.100 0.279 0.000 0.771 44 P CB 0.680 32.523 31.700 0.238 0.000 0.864 45 K N 2.673 123.134 120.400 0.102 0.000 2.509 45 K HA 0.603 4.954 4.320 0.053 0.000 0.266 45 K C -1.237 175.411 176.600 0.080 0.000 0.987 45 K CA -0.789 55.546 56.287 0.080 0.000 0.868 45 K CB 1.382 33.925 32.500 0.071 0.000 1.421 45 K HN 0.291 nan 8.250 nan 0.000 0.444 46 M N 4.173 123.831 119.600 0.097 0.000 2.383 46 M HA 0.467 4.978 4.480 0.053 0.000 0.325 46 M C -0.127 176.273 176.300 0.167 0.000 1.092 46 M CA -0.780 54.606 55.300 0.144 0.000 0.961 46 M CB 1.003 33.718 32.600 0.192 0.000 1.672 46 M HN 0.605 nan 8.290 nan 0.000 0.438 47 I N -0.979 119.673 120.570 0.137 0.000 3.042 47 I HA 1.080 5.281 4.170 0.053 0.000 0.310 47 I C -0.232 175.799 176.117 -0.143 0.000 1.117 47 I CA -0.847 60.482 61.300 0.049 0.000 1.003 47 I CB 2.594 40.591 38.000 -0.006 0.000 1.228 47 I HN 0.649 nan 8.210 nan 0.000 0.443 48 G N 0.631 109.203 108.800 -0.380 0.000 2.672 48 G HA2 0.828 4.819 3.960 0.053 0.000 0.292 48 G HA3 0.828 4.819 3.960 0.053 0.000 0.292 48 G C -1.020 173.592 174.900 -0.480 0.000 1.375 48 G CA -0.488 44.086 45.100 -0.878 0.000 0.890 48 G HN 1.171 nan 8.290 nan 0.000 0.476 49 G N -1.071 107.466 108.800 -0.437 0.000 2.578 49 G HA2 0.437 4.429 3.960 0.053 0.000 0.302 49 G HA3 0.437 4.429 3.960 0.053 0.000 0.302 49 G C -0.987 173.799 174.900 -0.189 0.000 1.243 49 G CA -0.816 44.145 45.100 -0.232 0.000 0.843 49 G HN 0.601 nan 8.290 nan 0.000 0.486 50 I N 1.923 122.423 120.570 -0.116 0.000 2.683 50 I HA 0.282 4.483 4.170 0.053 0.000 0.286 50 I C 1.747 177.817 176.117 -0.079 0.000 1.175 50 I CA 2.383 63.635 61.300 -0.079 0.000 1.429 50 I CB 0.167 38.133 38.000 -0.056 0.000 1.371 50 I HN 1.563 nan 8.210 nan 0.000 0.569 51 G N 4.255 113.022 108.800 -0.056 0.000 2.268 51 G HA2 -0.103 3.889 3.960 0.053 0.000 0.240 51 G HA3 -0.103 3.889 3.960 0.053 0.000 0.240 51 G C 0.579 175.459 174.900 -0.033 0.000 1.010 51 G CA 0.081 45.159 45.100 -0.037 0.000 0.618 51 G HN 1.578 nan 8.290 nan 0.000 0.516 52 G N -1.339 107.402 108.800 -0.098 0.000 2.250 52 G HA2 0.436 4.428 3.960 0.053 0.000 0.252 52 G HA3 0.436 4.428 3.960 0.053 0.000 0.252 52 G C -0.972 173.756 174.900 -0.288 0.000 1.325 52 G CA -0.159 44.897 45.100 -0.074 0.000 1.091 52 G HN 1.075 nan 8.290 nan 0.000 0.476 53 F N 1.061 121.010 119.950 -0.001 0.000 2.482 53 F HA 0.779 5.311 4.527 0.009 0.000 0.331 53 F C 0.805 176.604 175.800 -0.001 0.000 1.115 53 F CA -0.533 57.467 58.000 -0.000 0.000 0.955 53 F CB 1.895 40.896 39.000 0.002 0.000 1.136 53 F HN 0.637 nan 8.300 nan 0.000 0.452 54 I N -0.157 120.470 120.570 0.095 0.000 2.892 54 I HA 0.619 4.820 4.170 0.053 0.000 0.306 54 I C -1.189 174.974 176.117 0.076 0.000 1.078 54 I CA -1.096 60.242 61.300 0.063 0.000 1.032 54 I CB 2.265 40.268 38.000 0.005 0.000 1.229 54 I HN 0.446 nan 8.210 nan 0.000 0.435 55 K N 3.563 123.995 120.400 0.053 0.000 2.130 55 K HA 0.766 5.117 4.320 0.053 0.000 0.268 55 K C -0.931 175.672 176.600 0.004 0.000 0.983 55 K CA -0.646 55.667 56.287 0.044 0.000 0.893 55 K CB 1.785 34.312 32.500 0.045 0.000 1.066 55 K HN 0.701 nan 8.250 nan 0.000 0.450 56 V N -0.045 119.867 119.914 -0.003 0.000 3.181 56 V HA 0.629 4.781 4.120 0.053 0.000 0.308 56 V C -1.106 174.939 176.094 -0.083 0.000 1.214 56 V CA -1.300 60.972 62.300 -0.047 0.000 1.053 56 V CB 1.781 33.595 31.823 -0.015 0.000 1.069 56 V HN 0.787 nan 8.190 nan 0.000 0.441 57 R N 1.061 121.454 120.500 -0.179 0.000 2.474 57 R HA 0.592 4.963 4.340 0.053 0.000 0.295 57 R C -0.804 175.459 176.300 -0.062 0.000 0.980 57 R CA -0.537 55.405 56.100 -0.263 0.000 0.934 57 R CB 1.912 31.716 30.300 -0.827 0.000 1.101 57 R HN 0.891 nan 8.270 nan 0.000 0.469 58 Q N 2.809 122.615 119.800 0.010 0.000 2.333 58 Q HA 0.268 4.640 4.340 0.053 0.000 0.265 58 Q C -1.595 174.401 176.000 -0.007 0.000 0.989 58 Q CA -0.596 55.242 55.803 0.059 0.000 0.842 58 Q CB 1.012 29.794 28.738 0.073 0.000 1.262 58 Q HN 0.536 nan 8.270 nan 0.000 0.451 59 Y N 2.162 122.522 120.300 0.101 0.000 2.335 59 Y HA 0.318 4.900 4.550 0.054 0.000 0.338 59 Y C -0.252 175.691 175.900 0.071 0.000 0.977 59 Y CA -0.761 57.403 58.100 0.107 0.000 1.114 59 Y CB 1.542 40.051 38.460 0.082 0.000 1.182 59 Y HN 0.593 nan 8.280 nan 0.000 0.463 60 D N 1.999 122.520 120.400 0.200 0.000 2.253 60 D HA 0.118 4.789 4.640 0.053 0.000 0.249 60 D C -0.147 176.226 176.300 0.121 0.000 1.049 60 D CA -0.307 53.769 54.000 0.128 0.000 0.929 60 D CB 1.240 42.090 40.800 0.083 0.000 1.176 60 D HN 0.590 nan 8.370 nan 0.000 0.437 61 Q N 0.315 120.165 119.800 0.084 0.000 2.452 61 Q HA -0.181 4.190 4.340 0.053 0.000 0.318 61 Q C -0.912 175.126 176.000 0.062 0.000 1.386 61 Q CA 0.262 56.104 55.803 0.064 0.000 0.872 61 Q CB -0.553 28.217 28.738 0.053 0.000 1.151 61 Q HN 0.352 nan 8.270 nan 0.000 0.417 62 I N 1.463 122.070 120.570 0.061 0.000 2.385 62 I HA 0.225 4.426 4.170 0.053 0.000 0.294 62 I C 0.519 176.650 176.117 0.022 0.000 0.988 62 I CA -0.485 60.837 61.300 0.037 0.000 1.265 62 I CB 1.277 39.292 38.000 0.024 0.000 1.388 62 I HN 0.294 nan 8.210 nan 0.000 0.480 63 L N 7.981 129.212 121.223 0.013 0.000 2.290 63 L HA 0.526 4.898 4.340 0.053 0.000 0.284 63 L C -0.710 176.162 176.870 0.003 0.000 1.078 63 L CA -0.086 54.760 54.840 0.011 0.000 0.815 63 L CB 1.296 43.361 42.059 0.010 0.000 1.162 63 L HN 0.601 nan 8.230 nan 0.000 0.435 64 I N 4.107 124.682 120.570 0.008 0.000 2.769 64 I HA 0.387 4.589 4.170 0.053 0.000 0.298 64 I C -1.052 175.076 176.117 0.018 0.000 1.128 64 I CA -0.531 60.772 61.300 0.005 0.000 1.031 64 I CB 2.545 40.546 38.000 0.001 0.000 1.235 64 I HN 0.667 nan 8.210 nan 0.000 0.423 65 E N 7.005 127.216 120.200 0.018 0.000 2.158 65 E HA 0.480 4.861 4.350 0.053 0.000 0.271 65 E C -1.256 175.369 176.600 0.043 0.000 0.911 65 E CA -0.607 55.814 56.400 0.035 0.000 0.767 65 E CB 2.406 32.121 29.700 0.025 0.000 1.120 65 E HN 0.449 nan 8.360 nan 0.000 0.405 66 I N 2.708 123.319 120.570 0.069 0.000 2.371 66 I HA 0.155 4.357 4.170 0.053 0.000 0.282 66 I C -0.237 175.943 176.117 0.106 0.000 1.031 66 I CA -0.638 60.696 61.300 0.057 0.000 1.180 66 I CB 0.922 38.937 38.000 0.026 0.000 1.336 66 I HN 0.701 nan 8.210 nan 0.000 0.467 67 C N 5.261 124.613 119.300 0.088 0.000 4.056 67 C HA -0.149 4.343 4.460 0.053 0.000 0.302 67 C C 1.673 176.782 174.990 0.200 0.000 1.356 67 C CA 0.445 59.537 59.018 0.124 0.000 2.074 67 C CB -2.603 25.203 27.740 0.110 0.000 1.328 67 C HN 1.295 nan 8.230 nan 0.000 0.684 68 G N -0.449 108.412 108.800 0.101 0.000 2.180 68 G HA2 -0.281 3.711 3.960 0.053 0.000 0.263 68 G HA3 -0.281 3.711 3.960 0.053 0.000 0.263 68 G C -0.301 174.567 174.900 -0.053 0.000 0.989 68 G CA 1.026 46.139 45.100 0.021 0.000 0.692 68 G HN 0.984 nan 8.290 nan 0.000 0.526 69 H N 0.297 119.367 119.070 0.001 0.000 2.504 69 H HA 0.564 5.151 4.556 0.053 0.000 0.322 69 H C 0.488 175.816 175.328 0.001 0.000 1.055 69 H CA -0.417 55.632 56.048 0.001 0.000 1.231 69 H CB 1.003 30.766 29.762 0.002 0.000 1.417 69 H HN 0.292 nan 8.280 nan 0.000 0.472 70 K N 1.753 122.200 120.400 0.078 0.000 2.185 70 K HA 0.699 5.051 4.320 0.053 0.000 0.271 70 K C -0.472 176.163 176.600 0.059 0.000 1.013 70 K CA -0.561 55.757 56.287 0.052 0.000 0.943 70 K CB 1.151 33.665 32.500 0.023 0.000 0.998 70 K HN 0.644 nan 8.250 nan 0.000 0.468 71 A N 2.677 125.523 122.820 0.042 0.000 2.486 71 A HA 0.652 5.004 4.320 0.053 0.000 0.300 71 A C -1.146 176.454 177.584 0.027 0.000 1.048 71 A CA -0.789 51.269 52.037 0.035 0.000 0.696 71 A CB 0.884 19.903 19.000 0.032 0.000 1.278 71 A HN 0.663 nan 8.150 nan 0.000 0.405 72 I N 1.910 122.496 120.570 0.027 0.000 2.468 72 I HA 0.656 4.857 4.170 0.053 0.000 0.284 72 I C 0.439 176.574 176.117 0.030 0.000 1.038 72 I CA -0.211 61.105 61.300 0.027 0.000 1.083 72 I CB 1.936 39.951 38.000 0.025 0.000 1.223 72 I HN 0.924 nan 8.210 nan 0.000 0.443 73 G N 3.166 111.987 108.800 0.035 0.000 2.548 73 G HA2 0.382 4.374 3.960 0.053 0.000 0.301 73 G HA3 0.382 4.374 3.960 0.053 0.000 0.301 73 G C -1.243 173.688 174.900 0.052 0.000 1.349 73 G CA -0.468 44.655 45.100 0.039 0.000 0.792 73 G HN 0.267 nan 8.290 nan 0.000 0.481 74 T N 0.240 114.827 114.554 0.055 0.000 2.851 74 T HA 0.490 4.871 4.350 0.053 0.000 0.298 74 T C -0.273 174.470 174.700 0.072 0.000 0.977 74 T CA 0.115 62.260 62.100 0.074 0.000 1.126 74 T CB 1.231 70.137 68.868 0.064 0.000 0.916 74 T HN 0.468 nan 8.240 nan 0.000 0.529 75 V N 5.285 125.262 119.914 0.105 0.000 2.531 75 V HA 0.445 4.596 4.120 0.053 0.000 0.301 75 V C -0.355 175.820 176.094 0.134 0.000 1.034 75 V CA -0.844 61.507 62.300 0.085 0.000 0.865 75 V CB 1.661 33.511 31.823 0.046 0.000 0.995 75 V HN 0.696 nan 8.190 nan 0.000 0.424 76 L N 5.417 126.690 121.223 0.083 0.000 2.309 76 L HA 0.716 5.087 4.340 0.053 0.000 0.282 76 L C -0.629 176.270 176.870 0.048 0.000 1.036 76 L CA -0.837 54.051 54.840 0.080 0.000 0.806 76 L CB 1.806 43.891 42.059 0.042 0.000 1.220 76 L HN 0.293 nan 8.230 nan 0.000 0.429 77 V N 1.851 121.792 119.914 0.045 0.000 2.448 77 V HA 0.933 5.084 4.120 0.053 0.000 0.295 77 V C 0.323 176.383 176.094 -0.056 0.000 1.025 77 V CA -0.199 62.095 62.300 -0.009 0.000 0.859 77 V CB 1.486 33.313 31.823 0.007 0.000 0.988 77 V HN 1.002 nan 8.190 nan 0.000 0.431 78 G N 4.985 113.753 108.800 -0.053 0.000 2.430 78 G HA2 0.500 4.492 3.960 0.053 0.000 0.300 78 G HA3 0.500 4.492 3.960 0.053 0.000 0.300 78 G C -3.199 171.675 174.900 -0.044 0.000 1.330 78 G CA -0.640 44.426 45.100 -0.057 0.000 0.813 78 G HN 0.402 nan 8.290 nan 0.000 0.487 79 P HA 0.208 nan 4.420 nan 0.000 0.230 79 P C -0.015 177.268 177.300 -0.028 0.000 1.791 79 P CA 0.276 63.358 63.100 -0.030 0.000 1.020 79 P CB 0.170 31.856 31.700 -0.024 0.000 1.977 80 T N 2.574 117.110 114.554 -0.029 0.000 2.882 80 T HA 0.329 4.711 4.350 0.053 0.000 0.287 80 T C -0.765 173.919 174.700 -0.026 0.000 0.992 80 T CA -1.946 60.136 62.100 -0.029 0.000 1.076 80 T CB 0.683 69.533 68.868 -0.030 0.000 0.961 80 T HN 0.108 nan 8.240 nan 0.000 0.490 81 P HA 0.045 nan 4.420 nan 0.000 0.218 81 P C 0.271 177.558 177.300 -0.022 0.000 1.148 81 P CA 0.664 63.750 63.100 -0.023 0.000 0.822 81 P CB 0.224 31.910 31.700 -0.024 0.000 0.784 82 V N -0.282 119.618 119.914 -0.023 0.000 3.012 82 V HA 0.364 4.515 4.120 0.053 0.000 0.307 82 V C -1.435 174.646 176.094 -0.023 0.000 1.166 82 V CA -1.118 61.169 62.300 -0.021 0.000 0.974 82 V CB 2.206 34.017 31.823 -0.021 0.000 1.040 82 V HN -0.171 nan 8.190 nan 0.000 0.428 83 N N 4.805 123.493 118.700 -0.021 0.000 2.452 83 N HA 0.409 5.180 4.740 0.053 0.000 0.266 83 N C -0.638 174.860 175.510 -0.020 0.000 1.175 83 N CA 0.355 53.392 53.050 -0.021 0.000 0.945 83 N CB 0.730 39.205 38.487 -0.020 0.000 1.063 83 N HN 0.599 nan 8.380 nan 0.000 0.472 84 I N 3.464 124.022 120.570 -0.020 0.000 2.378 84 I HA 0.282 4.484 4.170 0.053 0.000 0.291 84 I C -0.100 176.007 176.117 -0.016 0.000 0.992 84 I CA -0.734 60.555 61.300 -0.020 0.000 1.154 84 I CB 1.391 39.378 38.000 -0.022 0.000 1.315 84 I HN 0.168 nan 8.210 nan 0.000 0.448 85 I N 5.791 126.352 120.570 -0.015 0.000 2.304 85 I HA 0.363 4.564 4.170 0.053 0.000 0.291 85 I C 0.803 176.913 176.117 -0.013 0.000 1.018 85 I CA 0.065 61.358 61.300 -0.012 0.000 1.260 85 I CB 0.664 38.656 38.000 -0.013 0.000 1.390 85 I HN 0.587 nan 8.210 nan 0.000 0.475 86 G N 5.662 114.457 108.800 -0.008 0.000 2.613 86 G HA2 0.406 4.397 3.960 0.053 0.000 0.303 86 G HA3 0.406 4.397 3.960 0.053 0.000 0.303 86 G C 0.814 175.710 174.900 -0.006 0.000 1.312 86 G CA -0.565 44.530 45.100 -0.009 0.000 1.036 86 G HN 0.570 nan 8.290 nan 0.000 0.513 87 R N 0.159 120.655 120.500 -0.005 0.000 2.200 87 R HA -0.132 4.240 4.340 0.053 0.000 0.234 87 R C 2.328 178.628 176.300 0.001 0.000 1.127 87 R CA 1.350 57.448 56.100 -0.003 0.000 0.989 87 R CB -0.129 30.170 30.300 -0.002 0.000 0.869 87 R HN 0.689 nan 8.270 nan 0.000 0.459 88 N N 1.209 119.912 118.700 0.005 0.000 2.205 88 N HA -0.192 4.579 4.740 0.053 0.000 0.186 88 N C 1.463 176.979 175.510 0.010 0.000 1.015 88 N CA 1.456 54.512 53.050 0.010 0.000 0.862 88 N CB -0.210 38.286 38.487 0.016 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.367 120.860 121.223 0.007 0.000 2.515 89 L HA 0.254 4.625 4.340 0.053 0.000 0.223 89 L C 2.298 179.168 176.870 -0.000 0.000 1.079 89 L CA -0.070 54.775 54.840 0.007 0.000 0.857 89 L CB -0.006 42.058 42.059 0.008 0.000 1.050 89 L HN -0.016 nan 8.230 nan 0.000 0.476 90 L N 0.109 121.328 121.223 -0.007 0.000 2.093 90 L HA -0.154 4.218 4.340 0.053 0.000 0.208 90 L C 2.811 179.672 176.870 -0.015 0.000 1.085 90 L CA 1.853 56.683 54.840 -0.017 0.000 0.755 90 L CB -0.851 41.197 42.059 -0.019 0.000 0.904 90 L HN 0.422 nan 8.230 nan 0.000 0.435 91 T N -3.178 111.372 114.554 -0.006 0.000 2.788 91 T HA -0.232 4.150 4.350 0.053 0.000 0.268 91 T C 1.745 176.447 174.700 0.003 0.000 1.044 91 T CA 1.053 63.151 62.100 -0.002 0.000 1.139 91 T CB -0.299 68.570 68.868 0.002 0.000 0.867 91 T HN 0.392 nan 8.240 nan 0.000 0.454 92 Q N 1.096 120.901 119.800 0.008 0.000 2.119 92 Q HA 0.057 4.429 4.340 0.053 0.000 0.201 92 Q C 2.473 178.490 176.000 0.027 0.000 0.972 92 Q CA 1.504 57.318 55.803 0.019 0.000 0.847 92 Q CB -0.472 28.280 28.738 0.024 0.000 0.903 92 Q HN 0.844 nan 8.270 nan 0.000 0.433 93 I N -2.856 117.721 120.570 0.013 0.000 3.735 93 I HA 0.295 4.496 4.170 0.053 0.000 0.310 93 I C 0.647 176.744 176.117 -0.034 0.000 1.270 93 I CA 0.529 61.828 61.300 -0.000 0.000 1.207 93 I CB -0.376 37.586 38.000 -0.062 0.000 1.013 93 I HN 0.157 nan 8.210 nan 0.000 0.452 94 G N 1.684 110.475 108.800 -0.014 0.000 2.298 94 G HA2 -0.298 3.694 3.960 0.053 0.000 0.287 94 G HA3 -0.298 3.694 3.960 0.053 0.000 0.287 94 G C 0.026 174.905 174.900 -0.035 0.000 1.075 94 G CA 0.133 45.224 45.100 -0.015 0.000 0.960 94 G HN 0.611 nan 8.290 nan 0.000 0.502 95 C N 1.434 120.710 119.300 -0.039 0.000 2.365 95 C HA 0.941 5.432 4.460 0.053 0.000 0.351 95 C C 0.982 175.957 174.990 -0.025 0.000 1.240 95 C CA 0.634 59.626 59.018 -0.044 0.000 2.062 95 C CB 0.438 28.147 27.740 -0.051 0.000 2.387 95 C HN 1.153 nan 8.230 nan 0.000 0.537 96 T N 3.966 118.508 114.554 -0.020 0.000 2.906 96 T HA 0.602 4.983 4.350 0.053 0.000 0.295 96 T C -0.932 173.769 174.700 0.002 0.000 1.075 96 T CA -0.761 61.333 62.100 -0.010 0.000 1.005 96 T CB 1.010 69.870 68.868 -0.013 0.000 1.136 96 T HN 0.611 nan 8.240 nan 0.000 0.498 97 L N 1.968 123.202 121.223 0.018 0.000 2.289 97 L HA 0.556 4.927 4.340 0.053 0.000 0.285 97 L C -0.463 176.445 176.870 0.063 0.000 1.049 97 L CA -0.765 54.107 54.840 0.054 0.000 0.804 97 L CB 0.985 43.098 42.059 0.089 0.000 1.195 97 L HN 0.714 nan 8.230 nan 0.000 0.428 98 N N 3.323 122.077 118.700 0.090 0.000 2.295 98 N HA 0.725 5.497 4.740 0.053 0.000 0.293 98 N C -1.126 174.492 175.510 0.180 0.000 1.040 98 N CA -0.455 52.624 53.050 0.049 0.000 0.840 98 N CB 1.972 40.468 38.487 0.015 0.000 1.468 98 N HN 0.391 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.558 4.527 0.052 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 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