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 1srd_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GTSNVEGVVT LTQEDDGPTT VNVRISGLAP GKHGFHLHEF DATA SEQUENCE GDTTNGcMST GPHFNPDKKT HGAPEDEVRH AGDLGNIVAN TDGVAEATIV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSPTTGNA GGRLAcGVVG DATA SEQUENCE LTPV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 T N 0.613 115.170 114.554 0.006 0.000 2.856 2 T HA 0.477 4.826 4.350 -0.001 0.000 0.306 2 T C 0.064 174.768 174.700 0.006 0.000 1.062 2 T CA 0.681 62.785 62.100 0.006 0.000 1.083 2 T CB 0.318 69.189 68.868 0.006 0.000 0.984 2 T HN 0.492 nan 8.240 nan 0.000 0.542 3 K N 1.671 122.075 120.400 0.007 0.000 2.533 3 K HA 0.596 4.915 4.320 -0.001 0.000 0.272 3 K C -1.312 175.293 176.600 0.008 0.000 0.985 3 K CA -1.007 55.284 56.287 0.007 0.000 0.876 3 K CB 2.070 34.574 32.500 0.007 0.000 1.452 3 K HN 0.575 nan 8.250 nan 0.000 0.439 4 K N 0.332 120.736 120.400 0.007 0.000 2.551 4 K HA 0.779 5.098 4.320 -0.001 0.000 0.269 4 K C -1.690 174.914 176.600 0.007 0.000 0.949 4 K CA -1.117 55.174 56.287 0.008 0.000 0.849 4 K CB 2.276 34.781 32.500 0.008 0.000 1.411 4 K HN 0.630 nan 8.250 nan 0.000 0.432 5 A N 1.041 123.867 122.820 0.009 0.000 2.594 5 A HA 0.789 5.108 4.320 -0.001 0.000 0.295 5 A C -1.477 176.115 177.584 0.014 0.000 1.071 5 A CA -0.655 51.386 52.037 0.008 0.000 0.685 5 A CB 1.683 20.685 19.000 0.004 0.000 1.285 5 A HN 0.307 nan 8.150 nan 0.000 0.405 6 V N -0.599 119.323 119.914 0.013 0.000 3.160 6 V HA 0.965 5.085 4.120 -0.001 0.000 0.310 6 V C -0.131 175.973 176.094 0.017 0.000 1.181 6 V CA -0.062 62.249 62.300 0.018 0.000 1.047 6 V CB 2.143 33.974 31.823 0.014 0.000 1.068 6 V HN 2.026 nan 8.190 nan 0.000 0.441 7 A N 0.981 123.815 122.820 0.023 0.000 2.491 7 A HA 0.730 5.050 4.320 -0.001 0.000 0.293 7 A C -1.448 176.149 177.584 0.021 0.000 1.047 7 A CA -0.388 51.659 52.037 0.017 0.000 0.735 7 A CB 1.745 20.755 19.000 0.016 0.000 1.281 7 A HN 0.845 nan 8.150 nan 0.000 0.398 8 V N 3.752 123.672 119.914 0.010 0.000 2.259 8 V HA 0.257 4.377 4.120 -0.001 0.000 0.267 8 V C -0.205 175.891 176.094 0.003 0.000 1.051 8 V CA -0.660 61.645 62.300 0.010 0.000 0.830 8 V CB 0.340 32.166 31.823 0.005 0.000 1.080 8 V HN 0.719 nan 8.190 nan 0.000 0.467 9 L N 4.775 126.003 121.223 0.010 0.000 2.601 9 L HA 0.185 4.524 4.340 -0.001 0.000 0.277 9 L C 0.452 177.315 176.870 -0.012 0.000 1.219 9 L CA 0.879 55.717 54.840 -0.003 0.000 0.915 9 L CB -0.794 41.275 42.059 0.017 0.000 1.160 9 L HN 0.614 nan 8.230 nan 0.000 0.494 10 K N 1.788 122.175 120.400 -0.022 0.000 2.565 10 K HA 0.630 4.949 4.320 -0.001 0.000 0.251 10 K C -0.138 176.443 176.600 -0.031 0.000 0.956 10 K CA -0.459 55.814 56.287 -0.023 0.000 0.809 10 K CB 2.148 34.638 32.500 -0.017 0.000 1.267 10 K HN 0.741 nan 8.250 nan 0.000 0.438 11 G N -0.418 108.363 108.800 -0.032 0.000 3.016 11 G HA2 0.217 4.176 3.960 -0.001 0.000 0.270 11 G HA3 0.217 4.176 3.960 -0.001 0.000 0.270 11 G C -0.429 174.456 174.900 -0.025 0.000 1.352 11 G CA -0.289 44.790 45.100 -0.035 0.000 1.060 11 G HN 0.361 nan 8.290 nan 0.000 0.538 12 T N 0.324 114.863 114.554 -0.024 0.000 3.418 12 T HA 0.532 4.881 4.350 -0.001 0.000 0.239 12 T C 0.055 174.747 174.700 -0.013 0.000 0.905 12 T CA 0.087 62.177 62.100 -0.016 0.000 0.929 12 T CB -0.998 67.862 68.868 -0.014 0.000 1.121 12 T HN 0.334 nan 8.240 nan 0.000 0.608 13 S N 0.601 116.292 115.700 -0.015 0.000 2.656 13 S HA 0.389 4.858 4.470 -0.001 0.000 0.273 13 S C -0.324 174.268 174.600 -0.013 0.000 1.168 13 S CA -0.815 57.377 58.200 -0.012 0.000 0.817 13 S CB 1.201 64.394 63.200 -0.012 0.000 1.146 13 S HN 0.232 nan 8.310 nan 0.000 0.475 14 N N 1.471 120.165 118.700 -0.011 0.000 2.878 14 N HA 0.234 4.973 4.740 -0.001 0.000 0.282 14 N C -1.108 174.392 175.510 -0.017 0.000 1.284 14 N CA 0.208 53.251 53.050 -0.011 0.000 1.053 14 N CB -0.226 38.257 38.487 -0.007 0.000 1.382 14 N HN 0.210 nan 8.380 nan 0.000 0.529 15 V N 0.032 119.932 119.914 -0.023 0.000 2.376 15 V HA 0.305 4.424 4.120 -0.001 0.000 0.287 15 V C 0.551 176.629 176.094 -0.027 0.000 1.015 15 V CA -0.718 61.562 62.300 -0.033 0.000 0.834 15 V CB 2.124 33.922 31.823 -0.042 0.000 1.001 15 V HN 0.224 nan 8.190 nan 0.000 0.428 16 E N 2.416 122.602 120.200 -0.024 0.000 3.158 16 E HA 0.826 5.175 4.350 -0.001 0.000 0.260 16 E C 0.298 176.892 176.600 -0.010 0.000 0.630 16 E CA -0.028 56.362 56.400 -0.016 0.000 1.795 16 E CB 1.726 31.417 29.700 -0.014 0.000 1.938 16 E HN 0.946 nan 8.360 nan 0.000 0.442 17 G N -0.573 108.225 108.800 -0.003 0.000 2.459 17 G HA2 0.179 4.138 3.960 -0.001 0.000 0.685 17 G HA3 0.179 4.138 3.960 -0.001 0.000 0.685 17 G C -1.522 173.388 174.900 0.017 0.000 1.303 17 G CA -0.451 44.655 45.100 0.010 0.000 0.907 17 G HN 0.746 nan 8.290 nan 0.000 0.632 18 V N -0.327 119.603 119.914 0.027 0.000 2.823 18 V HA 0.831 4.951 4.120 -0.001 0.000 0.296 18 V C -0.726 175.395 176.094 0.045 0.000 1.250 18 V CA 0.285 62.603 62.300 0.030 0.000 0.939 18 V CB 1.416 33.248 31.823 0.016 0.000 1.062 18 V HN 2.508 nan 8.190 nan 0.000 0.433 19 V N 4.463 124.417 119.914 0.067 0.000 2.680 19 V HA 1.015 5.134 4.120 -0.001 0.000 0.309 19 V C -0.169 175.961 176.094 0.059 0.000 1.052 19 V CA 0.556 62.909 62.300 0.087 0.000 0.908 19 V CB 2.107 34.044 31.823 0.189 0.000 1.001 19 V HN 1.642 nan 8.190 nan 0.000 0.431 20 T N 3.997 118.579 114.554 0.047 0.000 2.908 20 T HA 0.854 5.203 4.350 -0.001 0.000 0.290 20 T C -0.925 173.800 174.700 0.043 0.000 1.034 20 T CA -0.786 61.336 62.100 0.035 0.000 1.010 20 T CB 1.539 70.420 68.868 0.021 0.000 1.068 20 T HN 1.005 nan 8.240 nan 0.000 0.481 21 L N 1.030 122.275 121.223 0.037 0.000 2.401 21 L HA 0.792 5.131 4.340 -0.001 0.000 0.266 21 L C -0.135 176.750 176.870 0.026 0.000 0.991 21 L CA -0.786 54.078 54.840 0.039 0.000 0.818 21 L CB 2.267 44.355 42.059 0.048 0.000 1.321 21 L HN 0.784 nan 8.230 nan 0.000 0.413 22 T N 1.704 116.273 114.554 0.024 0.000 2.921 22 T HA 0.563 4.912 4.350 -0.001 0.000 0.297 22 T C -1.191 173.520 174.700 0.018 0.000 1.013 22 T CA -0.580 61.530 62.100 0.018 0.000 0.990 22 T CB 1.896 70.773 68.868 0.014 0.000 1.023 22 T HN 0.598 nan 8.240 nan 0.000 0.447 23 Q N 2.114 121.924 119.800 0.016 0.000 2.331 23 Q HA 0.382 4.722 4.340 -0.001 0.000 0.272 23 Q C -1.463 174.544 176.000 0.012 0.000 1.062 23 Q CA -0.658 55.154 55.803 0.016 0.000 0.806 23 Q CB 1.911 30.660 28.738 0.018 0.000 1.312 23 Q HN 0.636 nan 8.270 nan 0.000 0.431 24 E N 3.201 123.408 120.200 0.012 0.000 2.199 24 E HA 0.264 4.613 4.350 -0.001 0.000 0.269 24 E C -0.629 175.977 176.600 0.010 0.000 0.899 24 E CA -0.540 55.866 56.400 0.010 0.000 0.772 24 E CB 1.509 31.214 29.700 0.009 0.000 1.155 24 E HN 0.689 nan 8.360 nan 0.000 0.408 25 D N 1.747 122.152 120.400 0.009 0.000 3.528 25 D HA -0.210 4.429 4.640 -0.001 0.000 0.163 25 D C 0.029 176.336 176.300 0.011 0.000 1.069 25 D CA 1.609 55.615 54.000 0.009 0.000 1.082 25 D CB -0.597 40.208 40.800 0.008 0.000 0.538 25 D HN 0.768 nan 8.370 nan 0.000 0.579 26 D N 0.413 120.821 120.400 0.012 0.000 2.879 26 D HA 0.478 5.117 4.640 -0.001 0.000 0.351 26 D C 0.556 176.865 176.300 0.017 0.000 1.239 26 D CA -0.006 54.003 54.000 0.015 0.000 0.771 26 D CB 0.240 41.049 40.800 0.015 0.000 1.176 26 D HN 0.461 nan 8.370 nan 0.000 0.496 27 G N 0.557 109.367 108.800 0.017 0.000 3.211 27 G HA2 0.627 4.586 3.960 -0.001 0.000 0.167 27 G HA3 0.627 4.586 3.960 -0.001 0.000 0.167 27 G C -2.637 172.276 174.900 0.021 0.000 1.212 27 G CA -1.177 43.934 45.100 0.017 0.000 0.928 27 G HN 0.041 nan 8.290 nan 0.000 0.607 28 P HA 0.280 nan 4.420 nan 0.000 0.271 28 P C -0.330 176.985 177.300 0.025 0.000 1.238 28 P CA 0.183 63.297 63.100 0.023 0.000 0.794 28 P CB 0.713 32.424 31.700 0.018 0.000 0.959 29 T N -2.316 112.256 114.554 0.030 0.000 3.011 29 T HA 0.396 4.745 4.350 -0.001 0.000 0.303 29 T C -0.772 173.948 174.700 0.034 0.000 0.997 29 T CA -0.569 61.550 62.100 0.032 0.000 1.007 29 T CB 0.126 69.016 68.868 0.038 0.000 1.017 29 T HN 0.150 nan 8.240 nan 0.000 0.443 30 T N 3.793 118.364 114.554 0.027 0.000 2.743 30 T HA 0.521 4.871 4.350 -0.001 0.000 0.293 30 T C 0.177 174.894 174.700 0.029 0.000 0.945 30 T CA -0.513 61.601 62.100 0.023 0.000 1.030 30 T CB 0.855 69.731 68.868 0.013 0.000 0.912 30 T HN 0.990 nan 8.240 nan 0.000 0.483 31 V N 3.406 123.339 119.914 0.032 0.000 2.409 31 V HA 0.583 4.702 4.120 -0.001 0.000 0.291 31 V C -0.709 175.385 176.094 -0.001 0.000 1.020 31 V CA -0.923 61.403 62.300 0.042 0.000 0.848 31 V CB 1.226 33.110 31.823 0.102 0.000 0.990 31 V HN 0.808 nan 8.190 nan 0.000 0.430 32 N N 4.632 123.330 118.700 -0.003 0.000 2.426 32 N HA 0.574 5.313 4.740 -0.001 0.000 0.257 32 N C -0.638 174.848 175.510 -0.040 0.000 1.002 32 N CA -0.269 52.764 53.050 -0.028 0.000 0.942 32 N CB 1.892 40.370 38.487 -0.014 0.000 1.112 32 N HN 0.839 nan 8.380 nan 0.000 0.499 33 V N 2.010 121.862 119.914 -0.103 0.000 2.628 33 V HA 0.687 4.806 4.120 -0.001 0.000 0.306 33 V C -0.629 175.405 176.094 -0.100 0.000 1.045 33 V CA -0.741 61.479 62.300 -0.133 0.000 0.905 33 V CB 1.608 33.215 31.823 -0.360 0.000 0.997 33 V HN 0.741 nan 8.190 nan 0.000 0.436 34 R N 4.675 125.141 120.500 -0.056 0.000 2.515 34 R HA 0.743 5.082 4.340 -0.001 0.000 0.278 34 R C -2.240 174.046 176.300 -0.024 0.000 1.107 34 R CA -0.510 55.564 56.100 -0.043 0.000 0.945 34 R CB 1.777 32.059 30.300 -0.031 0.000 1.219 34 R HN 0.867 nan 8.270 nan 0.000 0.434 35 I N 1.576 122.126 120.570 -0.033 0.000 2.802 35 I HA 0.371 4.541 4.170 -0.001 0.000 0.298 35 I C -0.785 175.307 176.117 -0.041 0.000 1.176 35 I CA -0.477 60.805 61.300 -0.030 0.000 1.025 35 I CB 2.812 40.795 38.000 -0.029 0.000 1.243 35 I HN 0.484 nan 8.210 nan 0.000 0.424 36 S N 2.193 117.870 115.700 -0.037 0.000 2.521 36 S HA 0.672 5.142 4.470 -0.001 0.000 0.295 36 S C 0.267 174.845 174.600 -0.036 0.000 1.098 36 S CA -0.177 58.004 58.200 -0.033 0.000 0.999 36 S CB 1.777 64.964 63.200 -0.021 0.000 1.034 36 S HN 1.194 nan 8.310 nan 0.000 0.483 37 G N 1.466 110.247 108.800 -0.031 0.000 2.272 37 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.280 37 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.280 37 G C -0.551 174.327 174.900 -0.036 0.000 1.067 37 G CA -0.140 44.946 45.100 -0.024 0.000 0.902 37 G HN 0.503 nan 8.290 nan 0.000 0.500 38 L N 0.447 121.634 121.223 -0.059 0.000 2.344 38 L HA 0.886 5.225 4.340 -0.001 0.000 0.272 38 L C 0.779 177.653 176.870 0.006 0.000 1.035 38 L CA -0.080 54.694 54.840 -0.110 0.000 0.807 38 L CB 1.522 43.412 42.059 -0.281 0.000 1.237 38 L HN 0.708 nan 8.230 nan 0.000 0.442 39 A N 4.849 127.732 122.820 0.105 0.000 2.363 39 A HA 0.613 4.932 4.320 -0.001 0.000 0.270 39 A C -2.339 175.358 177.584 0.190 0.000 1.121 39 A CA -1.334 50.783 52.037 0.135 0.000 0.800 39 A CB -0.606 18.478 19.000 0.140 0.000 1.052 39 A HN 0.579 nan 8.150 nan 0.000 0.493 40 P HA 0.280 nan 4.420 nan 0.000 0.264 40 P C 0.631 177.977 177.300 0.077 0.000 1.173 40 P CA 1.661 64.816 63.100 0.092 0.000 0.761 40 P CB 0.292 32.020 31.700 0.047 0.000 0.794 41 G N 1.750 110.587 108.800 0.062 0.000 2.409 41 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.421 41 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.421 41 G C -1.300 173.527 174.900 -0.122 0.000 1.259 41 G CA -0.897 44.182 45.100 -0.036 0.000 1.011 41 G HN 0.534 nan 8.290 nan 0.000 0.497 42 K N 0.329 120.600 120.400 -0.215 0.000 2.185 42 K HA 0.627 4.946 4.320 -0.001 0.000 0.271 42 K C 0.121 176.363 176.600 -0.596 0.000 1.013 42 K CA -0.275 55.879 56.287 -0.222 0.000 0.943 42 K CB 0.991 33.433 32.500 -0.096 0.000 0.998 42 K HN 0.634 nan 8.250 nan 0.000 0.468 43 H N -0.745 118.357 119.070 0.052 0.000 3.878 43 H HA 0.588 5.143 4.556 -0.001 0.000 0.332 43 H C -0.016 175.366 175.328 0.090 0.000 1.613 43 H CA -0.651 55.447 56.048 0.082 0.000 1.413 43 H CB 0.975 30.794 29.762 0.096 0.000 1.066 43 H HN 0.688 nan 8.280 nan 0.000 0.797 44 G N -0.560 108.384 108.800 0.239 0.000 2.620 44 G HA2 0.473 4.432 3.960 -0.001 0.000 0.301 44 G HA3 0.473 4.432 3.960 -0.001 0.000 0.301 44 G C -1.960 172.949 174.900 0.016 0.000 1.347 44 G CA -0.428 44.685 45.100 0.021 0.000 0.971 44 G HN 0.343 nan 8.290 nan 0.000 0.488 45 F N 1.972 121.648 119.950 -0.456 0.000 2.716 45 F HA 0.561 5.087 4.527 -0.001 0.000 0.354 45 F C -0.627 174.952 175.800 -0.369 0.000 1.168 45 F CA -0.621 57.231 58.000 -0.247 0.000 1.045 45 F CB 1.089 40.043 39.000 -0.077 0.000 1.311 45 F HN 0.595 nan 8.300 nan 0.000 0.477 46 H N 4.296 123.268 119.070 -0.162 0.000 2.894 46 H HA 0.566 5.121 4.556 -0.002 0.000 0.368 46 H C -1.511 173.790 175.328 -0.045 0.000 1.181 46 H CA -1.253 54.718 56.048 -0.128 0.000 1.146 46 H CB 2.189 31.750 29.762 -0.336 0.000 1.839 46 H HN 0.416 nan 8.280 nan 0.000 0.557 47 L N 2.953 124.265 121.223 0.148 0.000 2.265 47 L HA 0.291 4.630 4.340 -0.001 0.000 0.289 47 L C -0.601 176.429 176.870 0.267 0.000 1.033 47 L CA -0.081 54.847 54.840 0.147 0.000 0.814 47 L CB -0.021 42.105 42.059 0.112 0.000 1.203 47 L HN 0.761 nan 8.230 nan 0.000 0.423 48 H N 3.304 122.438 119.070 0.108 0.000 2.482 48 H HA 0.138 4.693 4.556 -0.002 0.000 0.344 48 H C 0.279 175.627 175.328 0.033 0.000 1.151 48 H CA -0.403 55.731 56.048 0.143 0.000 1.300 48 H CB 2.040 31.895 29.762 0.154 0.000 1.494 48 H HN 0.638 nan 8.280 nan 0.000 0.542 49 E N 1.706 121.918 120.200 0.019 0.000 2.038 49 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 49 E C -0.328 176.015 176.600 -0.429 0.000 1.000 49 E CA 1.268 57.489 56.400 -0.298 0.000 0.803 49 E CB 0.230 29.448 29.700 -0.803 0.000 0.750 49 E HN 0.251 nan 8.360 nan 0.000 0.448 50 F N -1.564 118.431 119.950 0.074 0.000 2.470 50 F HA 0.372 4.897 4.527 -0.003 0.000 0.329 50 F C 1.300 177.112 175.800 0.020 0.000 1.072 50 F CA -0.533 57.486 58.000 0.032 0.000 0.989 50 F CB 1.327 40.347 39.000 0.033 0.000 1.193 50 F HN -0.157 nan 8.300 nan 0.000 0.481 51 G N -0.070 108.850 108.800 0.200 0.000 2.880 51 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.209 51 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.209 51 G C 0.952 175.904 174.900 0.085 0.000 1.157 51 G CA 0.052 45.209 45.100 0.095 0.000 0.779 51 G HN 0.631 nan 8.290 nan 0.000 0.539 52 D N 0.732 121.195 120.400 0.105 0.000 1.592 52 D HA -0.266 4.373 4.640 -0.001 0.000 0.613 52 D C 1.589 177.900 176.300 0.018 0.000 0.869 52 D CA 2.596 56.620 54.000 0.041 0.000 1.669 52 D CB -0.387 40.426 40.800 0.022 0.000 1.095 52 D HN 0.209 nan 8.370 nan 0.000 0.363 53 T N -3.223 111.337 114.554 0.010 0.000 5.503 53 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 53 T C 1.197 175.892 174.700 -0.009 0.000 2.213 53 T CA 1.858 63.956 62.100 -0.004 0.000 3.777 53 T CB -1.824 67.041 68.868 -0.006 0.000 0.512 53 T HN 0.506 nan 8.240 nan 0.000 1.050 54 T N -0.322 114.226 114.554 -0.011 0.000 2.904 54 T HA 0.005 4.354 4.350 -0.001 0.000 0.267 54 T C 0.806 175.498 174.700 -0.014 0.000 1.059 54 T CA 1.523 63.615 62.100 -0.014 0.000 1.137 54 T CB -0.186 68.671 68.868 -0.018 0.000 0.879 54 T HN 0.656 nan 8.240 nan 0.000 0.467 55 N N 0.893 119.585 118.700 -0.013 0.000 3.040 55 N HA 0.369 5.109 4.740 -0.001 0.000 0.305 55 N C 0.981 176.484 175.510 -0.010 0.000 1.611 55 N CA 0.274 53.318 53.050 -0.011 0.000 1.049 55 N CB -0.171 38.310 38.487 -0.010 0.000 1.342 55 N HN 0.603 nan 8.380 nan 0.000 0.497 56 G N 1.110 109.901 108.800 -0.014 0.000 2.602 56 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.306 56 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.306 56 G C 0.851 175.735 174.900 -0.026 0.000 1.301 56 G CA 0.401 45.489 45.100 -0.021 0.000 0.974 56 G HN 0.527 nan 8.290 nan 0.000 0.547 57 c N -0.401 118.174 118.600 -0.041 0.000 2.539 57 c HA 0.293 4.862 4.570 -0.001 0.000 0.268 57 c C 2.792 176.857 174.090 -0.041 0.000 1.395 57 c CA 1.401 57.690 56.329 -0.067 0.000 1.757 57 c CB -0.926 41.514 42.510 -0.117 0.000 1.851 57 c HN 0.525 nan 8.230 nan 0.000 0.545 58 M N 1.242 120.835 119.600 -0.011 0.000 2.618 58 M HA -0.008 4.471 4.480 -0.001 0.000 0.240 58 M C 1.921 178.247 176.300 0.044 0.000 1.123 58 M CA 0.728 56.040 55.300 0.021 0.000 1.060 58 M CB -0.152 32.458 32.600 0.016 0.000 1.535 58 M HN 0.402 nan 8.290 nan 0.000 0.507 59 S N -2.708 113.016 115.700 0.039 0.000 2.578 59 S HA 0.057 4.526 4.470 -0.001 0.000 0.231 59 S C 1.580 176.245 174.600 0.109 0.000 0.994 59 S CA 0.260 58.489 58.200 0.048 0.000 0.956 59 S CB -0.690 62.513 63.200 0.006 0.000 0.870 59 S HN 0.485 nan 8.310 nan 0.000 0.494 60 T N -1.415 113.220 114.554 0.135 0.000 3.035 60 T HA 0.429 4.778 4.350 -0.001 0.000 0.268 60 T C 1.459 176.375 174.700 0.360 0.000 1.109 60 T CA 0.838 63.062 62.100 0.208 0.000 1.119 60 T CB -0.979 67.942 68.868 0.088 0.000 0.900 60 T HN 1.394 nan 8.240 nan 0.000 0.503 61 G N 2.262 111.259 108.800 0.328 0.000 2.645 61 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.239 61 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.239 61 G C -2.618 172.434 174.900 0.254 0.000 1.331 61 G CA -0.445 44.847 45.100 0.320 0.000 0.890 61 G HN 0.559 nan 8.290 nan 0.000 0.572 62 P HA 0.204 nan 4.420 nan 0.000 0.282 62 P C -0.064 177.062 177.300 -0.290 0.000 1.286 62 P CA -0.116 62.880 63.100 -0.174 0.000 0.777 62 P CB 0.132 31.717 31.700 -0.191 0.000 1.184 63 H N -1.378 117.404 119.070 -0.479 0.000 2.764 63 H HA 0.105 4.659 4.556 -0.002 0.000 0.341 63 H C 0.128 175.306 175.328 -0.251 0.000 1.072 63 H CA -0.770 55.000 56.048 -0.463 0.000 1.444 63 H CB -0.083 29.441 29.762 -0.398 0.000 1.458 63 H HN 0.270 nan 8.280 nan 0.000 0.572 64 F N 3.671 123.555 119.950 -0.111 0.000 2.569 64 F HA -0.083 4.445 4.527 0.002 0.000 0.395 64 F C 0.043 175.786 175.800 -0.095 0.000 1.028 64 F CA -0.123 57.803 58.000 -0.122 0.000 1.158 64 F CB -0.172 38.784 39.000 -0.074 0.000 1.023 64 F HN 0.501 nan 8.300 nan 0.000 0.547 65 N N 8.303 126.708 118.700 -0.492 0.000 2.710 65 N HA 0.318 5.057 4.740 -0.001 0.000 0.244 65 N C -2.234 173.029 175.510 -0.410 0.000 1.321 65 N CA -1.577 51.208 53.050 -0.441 0.000 0.758 65 N CB 1.011 39.303 38.487 -0.324 0.000 1.284 65 N HN 0.269 nan 8.380 nan 0.000 0.530 66 P HA 0.135 nan 4.420 nan 0.000 0.217 66 P C 0.136 177.335 177.300 -0.169 0.000 1.153 66 P CA 0.787 63.703 63.100 -0.308 0.000 0.843 66 P CB 0.654 32.153 31.700 -0.335 0.000 0.794 67 D N 0.226 120.524 120.400 -0.171 0.000 2.363 67 D HA 0.015 4.654 4.640 -0.001 0.000 0.226 67 D C -0.040 176.221 176.300 -0.065 0.000 1.020 67 D CA 0.281 54.225 54.000 -0.094 0.000 0.892 67 D CB -0.642 40.108 40.800 -0.084 0.000 0.900 67 D HN 0.161 nan 8.370 nan 0.000 0.531 68 K N 0.449 120.807 120.400 -0.070 0.000 5.617 68 K HA -0.237 4.083 4.320 -0.001 0.000 0.401 68 K C -0.015 176.587 176.600 0.004 0.000 0.978 68 K CA 0.723 56.991 56.287 -0.031 0.000 1.200 68 K CB -0.567 31.917 32.500 -0.027 0.000 1.863 68 K HN 0.173 nan 8.250 nan 0.000 0.382 69 K N -0.045 120.390 120.400 0.058 0.000 2.213 69 K HA 0.446 4.765 4.320 -0.001 0.000 0.254 69 K C 0.151 176.802 176.600 0.085 0.000 1.062 69 K CA -0.800 55.511 56.287 0.041 0.000 0.884 69 K CB 1.400 33.894 32.500 -0.010 0.000 1.437 69 K HN 0.402 nan 8.250 nan 0.000 0.464 70 T N -1.376 113.148 114.554 -0.049 0.000 2.849 70 T HA 0.187 4.537 4.350 -0.001 0.000 0.276 70 T C -0.164 174.202 174.700 -0.556 0.000 0.971 70 T CA -0.532 61.481 62.100 -0.145 0.000 0.949 70 T CB 0.628 69.456 68.868 -0.067 0.000 1.093 70 T HN 0.541 nan 8.240 nan 0.000 0.545 71 H N -1.149 117.519 119.070 -0.670 0.000 2.562 71 H HA 0.592 5.146 4.556 -0.002 0.000 0.352 71 H C 0.326 175.475 175.328 -0.299 0.000 1.125 71 H CA 1.016 56.657 56.048 -0.678 0.000 1.379 71 H CB 0.187 29.745 29.762 -0.339 0.000 1.464 71 H HN 1.021 nan 8.280 nan 0.000 0.563 72 G N 1.159 109.539 108.800 -0.699 0.000 2.554 72 G HA2 0.533 4.492 3.960 -0.001 0.000 0.306 72 G HA3 0.533 4.492 3.960 -0.001 0.000 0.306 72 G C -1.509 173.141 174.900 -0.416 0.000 1.320 72 G CA -0.368 44.488 45.100 -0.406 0.000 0.800 72 G HN 0.851 nan 8.290 nan 0.000 0.481 73 A N -0.112 122.589 122.820 -0.199 0.000 2.279 73 A HA 0.790 5.109 4.320 -0.001 0.000 0.303 73 A C -1.099 176.429 177.584 -0.093 0.000 1.108 73 A CA -1.083 50.884 52.037 -0.117 0.000 0.830 73 A CB 0.813 19.778 19.000 -0.058 0.000 1.106 73 A HN 0.317 nan 8.150 nan 0.000 0.493 74 P HA -0.168 nan 4.420 nan 0.000 0.215 74 P C -0.157 177.125 177.300 -0.030 0.000 1.163 74 P CA 1.595 64.680 63.100 -0.024 0.000 0.894 74 P CB -0.107 31.596 31.700 0.005 0.000 0.791 75 E N 0.999 121.183 120.200 -0.028 0.000 1.861 75 E HA 0.388 4.737 4.350 -0.001 0.000 0.263 75 E C -0.375 176.203 176.600 -0.037 0.000 1.137 75 E CA -0.104 56.281 56.400 -0.026 0.000 0.944 75 E CB -0.816 28.873 29.700 -0.018 0.000 1.092 75 E HN 0.153 nan 8.360 nan 0.000 0.420 76 D N 1.114 121.487 120.400 -0.045 0.000 2.722 76 D HA 0.008 4.647 4.640 -0.001 0.000 0.231 76 D C 0.192 176.460 176.300 -0.054 0.000 1.218 76 D CA -0.440 53.528 54.000 -0.054 0.000 0.753 76 D CB 1.809 42.565 40.800 -0.073 0.000 1.471 76 D HN 0.198 nan 8.370 nan 0.000 0.455 77 E N 0.859 121.030 120.200 -0.048 0.000 2.051 77 E HA -0.018 4.331 4.350 -0.001 0.000 0.189 77 E C 1.699 178.265 176.600 -0.056 0.000 0.979 77 E CA 0.896 57.269 56.400 -0.044 0.000 0.803 77 E CB 0.000 29.680 29.700 -0.034 0.000 0.761 77 E HN 0.268 nan 8.360 nan 0.000 0.451 78 V N 1.897 121.772 119.914 -0.064 0.000 3.026 78 V HA -0.116 4.003 4.120 -0.001 0.000 0.265 78 V C 1.530 177.554 176.094 -0.117 0.000 1.121 78 V CA 0.485 62.739 62.300 -0.077 0.000 1.142 78 V CB -0.708 31.075 31.823 -0.066 0.000 0.730 78 V HN 0.176 nan 8.190 nan 0.000 0.503 79 R N -0.360 120.059 120.500 -0.134 0.000 2.598 79 R HA -0.131 4.208 4.340 -0.001 0.000 0.266 79 R C 1.309 177.521 176.300 -0.147 0.000 0.977 79 R CA 0.556 56.551 56.100 -0.174 0.000 1.097 79 R CB 0.147 30.380 30.300 -0.113 0.000 0.911 79 R HN 0.541 nan 8.270 nan 0.000 0.419 80 H N 1.505 120.509 119.070 -0.110 0.000 2.267 80 H HA -0.090 4.466 4.556 -0.001 0.000 0.302 80 H C 1.185 176.421 175.328 -0.155 0.000 1.056 80 H CA 1.932 57.922 56.048 -0.097 0.000 1.269 80 H CB 0.167 29.910 29.762 -0.031 0.000 1.385 80 H HN 0.787 nan 8.280 nan 0.000 0.501 81 A N -1.960 120.859 122.820 -0.001 0.000 3.014 81 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 81 A C 1.916 179.530 177.584 0.050 0.000 2.239 81 A CA 0.560 52.555 52.037 -0.070 0.000 1.451 81 A CB -1.388 17.439 19.000 -0.288 0.000 0.593 81 A HN 0.481 nan 8.150 nan 0.000 0.476 82 G N 0.441 109.286 108.800 0.076 0.000 2.464 82 G HA2 0.200 4.159 3.960 -0.001 0.000 0.217 82 G HA3 0.200 4.159 3.960 -0.001 0.000 0.217 82 G C -0.008 174.930 174.900 0.062 0.000 1.138 82 G CA 0.983 46.161 45.100 0.131 0.000 0.793 82 G HN 0.463 nan 8.290 nan 0.000 0.539 83 D N 0.874 121.280 120.400 0.010 0.000 2.376 83 D HA 0.089 4.728 4.640 -0.001 0.000 0.278 83 D C 0.660 177.018 176.300 0.097 0.000 1.384 83 D CA 0.054 54.067 54.000 0.022 0.000 1.033 83 D CB 1.272 41.963 40.800 -0.181 0.000 1.102 83 D HN -0.063 nan 8.370 nan 0.000 0.530 84 L N 1.561 122.902 121.223 0.197 0.000 2.667 84 L HA 0.265 4.604 4.340 -0.001 0.000 0.232 84 L C 1.521 178.493 176.870 0.171 0.000 1.138 84 L CA 0.385 55.347 54.840 0.203 0.000 0.921 84 L CB -0.522 41.737 42.059 0.334 0.000 1.180 84 L HN 0.649 nan 8.230 nan 0.000 0.487 85 G N 0.503 109.389 108.800 0.144 0.000 2.512 85 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.240 85 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.240 85 G C -0.183 174.780 174.900 0.105 0.000 1.246 85 G CA -0.148 45.014 45.100 0.104 0.000 0.919 85 G HN 0.415 nan 8.290 nan 0.000 0.577 86 N N 0.006 118.754 118.700 0.080 0.000 2.370 86 N HA 0.668 5.407 4.740 -0.001 0.000 0.303 86 N C -0.020 175.514 175.510 0.039 0.000 1.103 86 N CA -0.356 52.740 53.050 0.076 0.000 0.848 86 N CB 1.915 40.432 38.487 0.051 0.000 1.235 86 N HN 0.875 nan 8.380 nan 0.000 0.496 87 I N -1.962 118.638 120.570 0.051 0.000 2.603 87 I HA 0.666 4.835 4.170 -0.001 0.000 0.300 87 I C -0.871 175.291 176.117 0.075 0.000 1.017 87 I CA -1.302 59.987 61.300 -0.018 0.000 1.098 87 I CB 1.635 39.538 38.000 -0.163 0.000 1.279 87 I HN 0.083 nan 8.210 nan 0.000 0.437 88 V N 3.767 123.705 119.914 0.039 0.000 2.370 88 V HA 0.729 4.848 4.120 -0.001 0.000 0.279 88 V C 0.637 176.774 176.094 0.072 0.000 1.029 88 V CA -0.539 61.802 62.300 0.068 0.000 0.870 88 V CB 0.878 32.716 31.823 0.025 0.000 0.984 88 V HN 0.938 nan 8.190 nan 0.000 0.451 89 A N 4.753 127.657 122.820 0.141 0.000 2.310 89 A HA 0.688 5.007 4.320 -0.001 0.000 0.299 89 A C 0.322 177.944 177.584 0.064 0.000 1.147 89 A CA -0.709 51.381 52.037 0.088 0.000 0.818 89 A CB 0.305 19.369 19.000 0.107 0.000 1.096 89 A HN 0.872 nan 8.150 nan 0.000 0.495 90 N N 0.914 119.634 118.700 0.032 0.000 2.322 90 N HA 0.174 4.913 4.740 -0.001 0.000 0.270 90 N C 0.940 176.466 175.510 0.025 0.000 1.286 90 N CA 0.124 53.187 53.050 0.021 0.000 0.948 90 N CB -0.566 37.926 38.487 0.009 0.000 1.164 90 N HN 0.515 nan 8.380 nan 0.000 0.551 91 T N -0.890 113.674 114.554 0.018 0.000 2.951 91 T HA -0.045 4.304 4.350 -0.001 0.000 0.268 91 T C 0.555 175.264 174.700 0.014 0.000 1.073 91 T CA 0.980 63.089 62.100 0.016 0.000 1.134 91 T CB -0.092 68.782 68.868 0.011 0.000 0.884 91 T HN 0.447 nan 8.240 nan 0.000 0.479 92 D N 0.631 121.037 120.400 0.010 0.000 2.339 92 D HA 0.201 4.840 4.640 -0.001 0.000 0.217 92 D C 1.412 177.715 176.300 0.005 0.000 1.050 92 D CA 0.371 54.375 54.000 0.006 0.000 0.856 92 D CB 0.244 41.045 40.800 0.002 0.000 0.922 92 D HN 0.500 nan 8.370 nan 0.000 0.518 93 G N 1.792 110.598 108.800 0.011 0.000 2.182 93 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.248 93 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.248 93 G C 0.489 175.383 174.900 -0.010 0.000 1.042 93 G CA 0.527 45.632 45.100 0.009 0.000 0.775 93 G HN 0.331 nan 8.290 nan 0.000 0.501 94 V N -2.738 117.171 119.914 -0.008 0.000 2.837 94 V HA 0.978 5.097 4.120 -0.001 0.000 0.310 94 V C 0.337 176.418 176.094 -0.022 0.000 1.059 94 V CA -0.433 61.855 62.300 -0.020 0.000 1.004 94 V CB 2.017 33.830 31.823 -0.017 0.000 1.045 94 V HN 1.895 nan 8.190 nan 0.000 0.465 95 A N 2.966 125.763 122.820 -0.038 0.000 2.375 95 A HA 0.771 5.090 4.320 -0.001 0.000 0.295 95 A C -0.562 176.983 177.584 -0.066 0.000 1.066 95 A CA -0.638 51.372 52.037 -0.046 0.000 0.722 95 A CB 1.185 20.156 19.000 -0.049 0.000 1.206 95 A HN 0.928 nan 8.150 nan 0.000 0.435 96 E N 1.598 121.759 120.200 -0.065 0.000 2.220 96 E HA 0.589 4.938 4.350 -0.001 0.000 0.256 96 E C -0.556 175.989 176.600 -0.090 0.000 0.881 96 E CA -0.560 55.795 56.400 -0.075 0.000 0.766 96 E CB 2.079 31.749 29.700 -0.050 0.000 1.187 96 E HN 0.786 nan 8.360 nan 0.000 0.419 97 A N 1.899 124.640 122.820 -0.132 0.000 2.430 97 A HA 0.812 5.132 4.320 -0.001 0.000 0.300 97 A C -0.482 177.030 177.584 -0.120 0.000 1.124 97 A CA -0.719 51.235 52.037 -0.139 0.000 0.766 97 A CB 1.870 20.750 19.000 -0.200 0.000 1.328 97 A HN 0.389 nan 8.150 nan 0.000 0.424 98 T N 1.705 116.205 114.554 -0.090 0.000 3.198 98 T HA 0.373 4.722 4.350 -0.001 0.000 0.352 98 T C -0.840 173.834 174.700 -0.043 0.000 1.197 98 T CA 0.041 62.108 62.100 -0.056 0.000 1.427 98 T CB -0.535 68.312 68.868 -0.036 0.000 0.983 98 T HN 0.379 nan 8.240 nan 0.000 0.560 99 I N 2.266 122.811 120.570 -0.041 0.000 2.395 99 I HA 0.353 4.522 4.170 -0.001 0.000 0.289 99 I C 0.059 176.184 176.117 0.013 0.000 1.023 99 I CA -0.538 60.755 61.300 -0.011 0.000 1.350 99 I CB 1.288 39.293 38.000 0.008 0.000 1.409 99 I HN 0.237 nan 8.210 nan 0.000 0.507 100 V N 5.648 125.571 119.914 0.016 0.000 2.325 100 V HA 0.378 4.497 4.120 -0.001 0.000 0.280 100 V C -0.600 175.511 176.094 0.027 0.000 1.016 100 V CA -0.542 61.770 62.300 0.021 0.000 0.818 100 V CB 1.167 32.997 31.823 0.011 0.000 1.019 100 V HN 0.709 nan 8.190 nan 0.000 0.434 101 D N 2.588 123.012 120.400 0.040 0.000 2.350 101 D HA 0.375 5.015 4.640 -0.001 0.000 0.238 101 D C 0.514 176.838 176.300 0.041 0.000 0.989 101 D CA -0.498 53.528 54.000 0.042 0.000 0.921 101 D CB 1.759 42.595 40.800 0.061 0.000 1.297 101 D HN 0.342 nan 8.370 nan 0.000 0.490 102 N N 0.944 119.665 118.700 0.035 0.000 2.238 102 N HA 0.067 4.806 4.740 -0.001 0.000 0.222 102 N C -0.219 175.316 175.510 0.041 0.000 1.133 102 N CA 0.256 53.325 53.050 0.033 0.000 0.854 102 N CB 0.504 39.003 38.487 0.020 0.000 1.041 102 N HN 0.466 nan 8.380 nan 0.000 0.510 103 Q N 0.028 119.863 119.800 0.058 0.000 2.113 103 Q HA 0.250 4.590 4.340 -0.001 0.000 0.225 103 Q C 0.219 176.306 176.000 0.144 0.000 0.786 103 Q CA 0.086 55.933 55.803 0.073 0.000 0.989 103 Q CB 1.245 30.007 28.738 0.040 0.000 1.174 103 Q HN 0.350 nan 8.270 nan 0.000 0.470 104 I N -0.280 120.373 120.570 0.138 0.000 2.692 104 I HA 0.449 4.618 4.170 -0.001 0.000 0.285 104 I C -2.538 173.633 176.117 0.090 0.000 1.191 104 I CA -2.210 59.183 61.300 0.155 0.000 1.128 104 I CB 0.152 38.232 38.000 0.133 0.000 1.585 104 I HN -0.270 nan 8.210 nan 0.000 0.558 105 P HA 0.040 nan 4.420 nan 0.000 0.272 105 P C 0.124 177.439 177.300 0.025 0.000 1.248 105 P CA -0.072 63.060 63.100 0.053 0.000 0.799 105 P CB 1.642 33.378 31.700 0.060 0.000 0.997 106 L N -1.332 119.899 121.223 0.014 0.000 2.920 106 L HA 0.183 4.522 4.340 -0.001 0.000 0.257 106 L C 1.119 177.989 176.870 -0.001 0.000 1.150 106 L CA 0.729 55.569 54.840 -0.001 0.000 0.959 106 L CB -0.776 41.284 42.059 0.002 0.000 1.321 106 L HN 0.467 nan 8.230 nan 0.000 0.555 107 T N -3.050 111.509 114.554 0.009 0.000 2.916 107 T HA 0.736 5.085 4.350 -0.001 0.000 0.292 107 T C 0.539 175.250 174.700 0.017 0.000 1.055 107 T CA -0.143 61.963 62.100 0.010 0.000 1.009 107 T CB 2.828 71.702 68.868 0.010 0.000 1.118 107 T HN 0.305 nan 8.240 nan 0.000 0.497 108 G N 2.009 110.819 108.800 0.016 0.000 2.598 108 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.269 108 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.269 108 G C -2.295 172.623 174.900 0.029 0.000 1.289 108 G CA -0.361 44.752 45.100 0.021 0.000 0.926 108 G HN 0.935 nan 8.290 nan 0.000 0.567 109 P HA 0.134 nan 4.420 nan 0.000 0.269 109 P C 0.436 177.788 177.300 0.088 0.000 1.217 109 P CA 0.964 64.097 63.100 0.056 0.000 0.783 109 P CB -0.054 31.676 31.700 0.050 0.000 0.898 110 N N -2.605 116.183 118.700 0.147 0.000 2.936 110 N HA -0.185 4.554 4.740 -0.001 0.000 0.236 110 N C 0.096 175.695 175.510 0.148 0.000 0.930 110 N CA 0.932 54.168 53.050 0.310 0.000 0.966 110 N CB -2.042 36.608 38.487 0.272 0.000 1.090 110 N HN 0.488 nan 8.380 nan 0.000 0.592 111 S N 0.588 116.301 115.700 0.021 0.000 2.563 111 S HA 0.197 4.666 4.470 -0.001 0.000 0.294 111 S C 1.190 175.667 174.600 -0.204 0.000 1.279 111 S CA 0.115 58.281 58.200 -0.056 0.000 1.069 111 S CB 0.702 63.882 63.200 -0.033 0.000 0.828 111 S HN 0.466 nan 8.310 nan 0.000 0.497 112 V N 4.162 123.953 119.914 -0.204 0.000 3.331 112 V HA 0.409 4.528 4.120 -0.001 0.000 0.332 112 V C 0.199 176.187 176.094 -0.176 0.000 1.341 112 V CA -0.453 61.660 62.300 -0.312 0.000 1.218 112 V CB -0.189 31.461 31.823 -0.289 0.000 1.152 112 V HN 0.512 nan 8.190 nan 0.000 0.445 113 V N 2.388 122.231 119.914 -0.119 0.000 2.555 113 V HA 0.650 4.769 4.120 -0.001 0.000 0.286 113 V C 1.554 177.603 176.094 -0.074 0.000 1.044 113 V CA 1.083 63.340 62.300 -0.071 0.000 1.026 113 V CB 0.196 31.994 31.823 -0.042 0.000 0.981 113 V HN 0.951 nan 8.190 nan 0.000 0.480 114 G N 4.385 113.153 108.800 -0.053 0.000 2.132 114 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.228 114 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.228 114 G C 0.222 175.101 174.900 -0.034 0.000 1.000 114 G CA 0.241 45.322 45.100 -0.031 0.000 0.693 114 G HN 0.631 nan 8.290 nan 0.000 0.515 115 R N -0.427 120.029 120.500 -0.073 0.000 2.893 115 R HA 0.898 5.237 4.340 -0.001 0.000 0.223 115 R C 0.072 176.351 176.300 -0.035 0.000 1.433 115 R CA -0.166 55.882 56.100 -0.086 0.000 1.063 115 R CB 1.078 31.241 30.300 -0.228 0.000 1.758 115 R HN 0.742 nan 8.270 nan 0.000 0.524 116 A N 0.700 123.514 122.820 -0.011 0.000 2.475 116 A HA 0.581 4.900 4.320 -0.001 0.000 0.301 116 A C -1.360 176.208 177.584 -0.027 0.000 1.059 116 A CA -0.638 51.391 52.037 -0.012 0.000 0.710 116 A CB 1.239 20.236 19.000 -0.005 0.000 1.288 116 A HN 0.453 nan 8.150 nan 0.000 0.408 117 L N 1.917 123.086 121.223 -0.091 0.000 2.296 117 L HA 0.641 4.980 4.340 -0.001 0.000 0.286 117 L C -1.001 175.719 176.870 -0.251 0.000 1.023 117 L CA -0.699 54.015 54.840 -0.209 0.000 0.812 117 L CB 1.844 43.790 42.059 -0.188 0.000 1.223 117 L HN 0.475 nan 8.230 nan 0.000 0.421 118 V N 4.396 124.121 119.914 -0.315 0.000 2.577 118 V HA 0.311 4.431 4.120 -0.001 0.000 0.303 118 V C -0.401 175.557 176.094 -0.228 0.000 1.042 118 V CA -0.740 61.364 62.300 -0.327 0.000 0.872 118 V CB 2.285 33.745 31.823 -0.605 0.000 0.998 118 V HN 0.413 nan 8.190 nan 0.000 0.423 119 V N 5.560 125.398 119.914 -0.128 0.000 2.383 119 V HA 0.514 4.633 4.120 -0.001 0.000 0.275 119 V C -0.179 175.932 176.094 0.029 0.000 1.036 119 V CA -0.040 62.309 62.300 0.083 0.000 0.889 119 V CB 0.906 32.803 31.823 0.123 0.000 0.985 119 V HN 0.952 nan 8.190 nan 0.000 0.459 120 H N 3.789 122.910 119.070 0.086 0.000 2.505 120 H HA 0.316 4.871 4.556 -0.001 0.000 0.355 120 H C 0.950 176.393 175.328 0.192 0.000 1.179 120 H CA 0.104 56.232 56.048 0.132 0.000 1.343 120 H CB 1.199 31.070 29.762 0.181 0.000 1.501 120 H HN 0.799 nan 8.280 nan 0.000 0.569 121 E N 1.141 121.502 120.200 0.269 0.000 2.158 121 E HA -0.011 4.338 4.350 -0.001 0.000 0.191 121 E C -0.129 176.601 176.600 0.217 0.000 0.982 121 E CA 0.698 57.258 56.400 0.266 0.000 0.823 121 E CB 0.330 30.122 29.700 0.153 0.000 0.766 121 E HN 0.116 nan 8.360 nan 0.000 0.468 122 L N 1.893 123.209 121.223 0.155 0.000 2.400 122 L HA 0.306 4.646 4.340 -0.001 0.000 0.264 122 L C 0.331 177.221 176.870 0.033 0.000 1.061 122 L CA -0.840 54.029 54.840 0.048 0.000 0.799 122 L CB 0.986 43.061 42.059 0.027 0.000 1.240 122 L HN 0.291 nan 8.230 nan 0.000 0.461 123 E N -0.225 119.955 120.200 -0.033 0.000 2.338 123 E HA 0.124 4.473 4.350 -0.001 0.000 0.272 123 E C -0.978 175.638 176.600 0.027 0.000 1.029 123 E CA -0.501 55.883 56.400 -0.026 0.000 0.872 123 E CB 0.898 30.567 29.700 -0.052 0.000 1.015 123 E HN 0.487 nan 8.360 nan 0.000 0.417 124 D N 2.686 123.127 120.400 0.068 0.000 2.312 124 D HA 0.048 4.687 4.640 -0.001 0.000 0.252 124 D C -0.048 176.319 176.300 0.111 0.000 1.150 124 D CA -0.374 53.701 54.000 0.126 0.000 0.870 124 D CB 1.039 41.984 40.800 0.242 0.000 1.153 124 D HN 0.416 nan 8.370 nan 0.000 0.457 125 D N 2.942 123.397 120.400 0.092 0.000 2.182 125 D HA -0.123 4.516 4.640 -0.001 0.000 0.201 125 D C 1.043 177.401 176.300 0.097 0.000 0.986 125 D CA 0.575 54.620 54.000 0.074 0.000 0.847 125 D CB 0.029 40.864 40.800 0.058 0.000 0.942 125 D HN 0.347 nan 8.370 nan 0.000 0.467 126 L N -2.326 118.999 121.223 0.170 0.000 4.613 126 L HA -0.163 4.177 4.340 -0.001 0.000 0.409 126 L C 1.366 178.291 176.870 0.093 0.000 1.100 126 L CA 0.964 55.862 54.840 0.095 0.000 1.029 126 L CB -1.929 40.150 42.059 0.033 0.000 2.137 126 L HN 0.287 nan 8.230 nan 0.000 0.713 127 G N -1.519 107.400 108.800 0.198 0.000 2.179 127 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.260 127 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.260 127 G C 1.161 176.096 174.900 0.059 0.000 0.977 127 G CA 0.758 45.938 45.100 0.135 0.000 0.641 127 G HN 0.446 nan 8.290 nan 0.000 0.533 128 K N 0.509 120.939 120.400 0.050 0.000 2.062 128 K HA 0.200 4.520 4.320 -0.001 0.000 0.205 128 K C 2.124 178.743 176.600 0.031 0.000 1.051 128 K CA 0.619 56.924 56.287 0.029 0.000 0.941 128 K CB -0.290 32.223 32.500 0.022 0.000 0.719 128 K HN 0.477 nan 8.250 nan 0.000 0.440 129 G N -0.568 108.255 108.800 0.039 0.000 2.750 129 G HA2 0.171 4.130 3.960 -0.001 0.000 0.250 129 G HA3 0.171 4.130 3.960 -0.001 0.000 0.250 129 G C 0.465 175.397 174.900 0.054 0.000 1.230 129 G CA 0.051 45.177 45.100 0.043 0.000 0.883 129 G HN 0.373 nan 8.290 nan 0.000 0.573 130 G N -2.059 106.782 108.800 0.068 0.000 3.979 130 G HA2 0.136 4.095 3.960 -0.001 0.000 0.287 130 G HA3 0.136 4.095 3.960 -0.001 0.000 0.287 130 G C 0.779 175.731 174.900 0.086 0.000 1.011 130 G CA 0.544 45.681 45.100 0.061 0.000 0.818 130 G HN 0.787 nan 8.290 nan 0.000 0.470 131 H N 2.076 121.146 119.070 0.000 0.000 2.517 131 H HA -0.254 4.301 4.556 -0.002 0.000 0.292 131 H C 1.847 177.173 175.328 -0.003 0.000 1.062 131 H CA 2.912 58.959 56.048 -0.001 0.000 1.117 131 H CB 0.356 30.116 29.762 -0.003 0.000 1.415 131 H HN 0.533 nan 8.280 nan 0.000 0.631 132 E N -2.214 117.950 120.200 -0.059 0.000 1.368 132 E HA -0.031 4.318 4.350 -0.001 0.000 0.220 132 E C 1.615 178.215 176.600 0.002 0.000 1.057 132 E CA 0.487 56.822 56.400 -0.109 0.000 1.187 132 E CB -0.753 28.811 29.700 -0.226 0.000 4.589 132 E HN 0.339 nan 8.360 nan 0.000 0.729 133 L N 1.966 123.268 121.223 0.133 0.000 2.592 133 L HA 0.277 4.616 4.340 -0.001 0.000 0.227 133 L C 1.821 178.720 176.870 0.048 0.000 1.127 133 L CA 0.560 55.463 54.840 0.105 0.000 0.884 133 L CB -0.059 42.107 42.059 0.177 0.000 1.065 133 L HN 0.101 nan 8.230 nan 0.000 0.457 134 S N 1.485 117.234 115.700 0.081 0.000 2.372 134 S HA -0.110 4.360 4.470 -0.001 0.000 0.227 134 S C -0.659 173.940 174.600 -0.001 0.000 1.044 134 S CA 1.591 59.808 58.200 0.027 0.000 1.050 134 S CB -1.185 62.051 63.200 0.060 0.000 0.901 134 S HN 0.391 nan 8.310 nan 0.000 0.447 135 P HA 0.169 nan 4.420 nan 0.000 0.249 135 P C 0.285 177.612 177.300 0.045 0.000 1.241 135 P CA 0.835 63.952 63.100 0.029 0.000 0.781 135 P CB 0.145 31.857 31.700 0.020 0.000 1.088 136 T N -1.957 112.588 114.554 -0.014 0.000 3.221 136 T HA 0.057 4.406 4.350 -0.001 0.000 0.250 136 T C 1.298 175.880 174.700 -0.197 0.000 0.988 136 T CA 0.950 63.053 62.100 0.005 0.000 1.163 136 T CB -0.252 68.593 68.868 -0.039 0.000 1.098 136 T HN 0.033 nan 8.240 nan 0.000 0.422 137 T N 0.160 114.515 114.554 -0.332 0.000 3.010 137 T HA 0.434 4.783 4.350 -0.001 0.000 0.257 137 T C 1.542 175.883 174.700 -0.598 0.000 1.020 137 T CA 0.369 62.205 62.100 -0.440 0.000 0.938 137 T CB 0.437 69.191 68.868 -0.190 0.000 1.049 137 T HN 0.604 nan 8.240 nan 0.000 0.522 138 G N 3.152 111.545 108.800 -0.679 0.000 2.179 138 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.257 138 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.257 138 G C 0.260 175.095 174.900 -0.108 0.000 1.010 138 G CA 0.377 45.276 45.100 -0.334 0.000 0.736 138 G HN 0.723 nan 8.290 nan 0.000 0.513 139 N N -1.978 116.656 118.700 -0.110 0.000 2.667 139 N HA -0.038 4.701 4.740 -0.001 0.000 0.263 139 N C 1.048 176.521 175.510 -0.063 0.000 1.038 139 N CA 2.035 55.014 53.050 -0.118 0.000 0.749 139 N CB -1.069 37.246 38.487 -0.286 0.000 0.892 139 N HN 1.636 nan 8.380 nan 0.000 0.546 140 A N 0.191 123.017 122.820 0.009 0.000 2.390 140 A HA 0.527 4.846 4.320 -0.001 0.000 0.225 140 A C 1.282 178.990 177.584 0.206 0.000 1.232 140 A CA 0.469 52.562 52.037 0.093 0.000 0.964 140 A CB -0.143 18.914 19.000 0.095 0.000 1.064 140 A HN 0.889 nan 8.150 nan 0.000 0.525 141 G N 0.318 109.240 108.800 0.204 0.000 2.411 141 G HA2 0.431 4.390 3.960 -0.001 0.000 0.256 141 G HA3 0.431 4.390 3.960 -0.001 0.000 0.256 141 G C 0.628 175.641 174.900 0.188 0.000 0.757 141 G CA 0.796 46.039 45.100 0.238 0.000 0.985 141 G HN 1.688 nan 8.290 nan 0.000 0.334 142 G N 2.866 111.770 108.800 0.172 0.000 2.258 142 G HA2 0.116 4.076 3.960 -0.001 0.000 0.182 142 G HA3 0.116 4.076 3.960 -0.001 0.000 0.182 142 G C -0.200 174.705 174.900 0.007 0.000 1.790 142 G CA -0.959 44.192 45.100 0.086 0.000 1.128 142 G HN 0.828 nan 8.290 nan 0.000 0.606 143 R N 2.670 123.126 120.500 -0.073 0.000 2.612 143 R HA 0.267 4.606 4.340 -0.001 0.000 0.273 143 R C 1.440 177.664 176.300 -0.127 0.000 1.376 143 R CA -0.413 55.566 56.100 -0.203 0.000 1.171 143 R CB 0.411 30.587 30.300 -0.207 0.000 1.151 143 R HN 0.518 nan 8.270 nan 0.000 0.560 144 L N 1.115 122.277 121.223 -0.101 0.000 2.056 144 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 144 L C 0.997 177.825 176.870 -0.070 0.000 1.078 144 L CA 1.100 55.906 54.840 -0.057 0.000 0.749 144 L CB -0.073 41.969 42.059 -0.028 0.000 0.901 144 L HN 0.537 nan 8.230 nan 0.000 0.433 145 A N -1.588 121.174 122.820 -0.097 0.000 2.605 145 A HA 0.614 4.933 4.320 -0.001 0.000 0.294 145 A C -1.198 176.320 177.584 -0.111 0.000 1.062 145 A CA -0.463 51.525 52.037 -0.082 0.000 0.682 145 A CB 1.116 20.086 19.000 -0.051 0.000 1.278 145 A HN 0.238 nan 8.150 nan 0.000 0.410 146 c N -0.964 117.582 118.600 -0.090 0.000 3.306 146 c HA 1.044 5.613 4.570 -0.001 0.000 0.335 146 c C 0.004 174.057 174.090 -0.062 0.000 1.382 146 c CA -0.055 56.213 56.329 -0.103 0.000 1.254 146 c CB 1.179 43.599 42.510 -0.149 0.000 1.555 146 c HN 2.634 nan 8.230 nan 0.000 0.463 147 G N -0.131 108.634 108.800 -0.058 0.000 2.632 147 G HA2 0.611 4.570 3.960 -0.001 0.000 0.292 147 G HA3 0.611 4.570 3.960 -0.001 0.000 0.292 147 G C -1.524 173.360 174.900 -0.027 0.000 1.465 147 G CA -0.415 44.665 45.100 -0.032 0.000 0.824 147 G HN 1.472 nan 8.290 nan 0.000 0.509 148 V N 0.909 120.813 119.914 -0.015 0.000 2.521 148 V HA 0.187 4.307 4.120 -0.001 0.000 0.286 148 V C 0.866 176.952 176.094 -0.012 0.000 1.034 148 V CA -0.492 61.801 62.300 -0.011 0.000 1.045 148 V CB 1.321 33.142 31.823 -0.004 0.000 0.974 148 V HN 0.536 nan 8.190 nan 0.000 0.480 149 V N 5.615 125.517 119.914 -0.019 0.000 2.409 149 V HA 0.383 4.502 4.120 -0.001 0.000 0.270 149 V C 1.001 177.086 176.094 -0.015 0.000 1.019 149 V CA 0.658 62.947 62.300 -0.018 0.000 1.066 149 V CB 0.129 31.933 31.823 -0.032 0.000 1.021 149 V HN 1.036 nan 8.190 nan 0.000 0.476 150 G N 4.345 113.141 108.800 -0.007 0.000 2.473 150 G HA2 0.682 4.642 3.960 -0.001 0.000 0.321 150 G HA3 0.682 4.642 3.960 -0.001 0.000 0.321 150 G C -0.789 174.109 174.900 -0.003 0.000 1.200 150 G CA -1.066 44.031 45.100 -0.006 0.000 0.963 150 G HN 0.579 nan 8.290 nan 0.000 0.483 151 L N 0.331 121.551 121.223 -0.003 0.000 2.461 151 L HA 0.473 4.813 4.340 -0.001 0.000 0.272 151 L C 0.917 177.787 176.870 0.001 0.000 1.197 151 L CA 0.091 54.930 54.840 -0.001 0.000 0.836 151 L CB 1.245 43.303 42.059 -0.002 0.000 1.105 151 L HN 0.490 nan 8.230 nan 0.000 0.477 152 T N 1.704 116.259 114.554 0.002 0.000 2.903 152 T HA 0.480 4.829 4.350 -0.001 0.000 0.299 152 T C -2.676 172.026 174.700 0.003 0.000 1.093 152 T CA -1.577 60.525 62.100 0.003 0.000 1.002 152 T CB 1.740 70.611 68.868 0.004 0.000 1.127 152 T HN 0.284 nan 8.240 nan 0.000 0.488 153 P HA 0.104 nan 4.420 nan 0.000 0.255 153 P C 0.336 177.638 177.300 0.003 0.000 1.173 153 P CA -0.076 63.026 63.100 0.002 0.000 0.780 153 P CB -0.254 31.448 31.700 0.002 0.000 0.758 154 V N 0.000 119.916 119.914 0.003 0.000 2.409 154 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 154 V CA 0.000 62.302 62.300 0.004 0.000 1.235 154 V CB 0.000 31.825 31.823 0.003 0.000 1.184 154 V HN 0.000 nan 8.190 nan 0.000 0.556