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 3lzr_1_B DATA FIRST_RESID 2 DATA SEQUENCE GEVPIGDPKE LNGMEIAAVY LQPIEMEPRG IDLAASLADI HLEADIHALK DATA SEQUENCE NNPNGFPEGF WMPYLTIAYE LKNTDTGAIK RGTLMPMVAD DGPHYGANIA DATA SEQUENCE MEKDKKGGFG VGNYELTFYI SNPEKQGFGR HVDEETGVGK WFEPFKVDYK DATA SEQUENCE FKYTGTPK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 2 G C 0.000 174.829 174.900 -0.119 0.000 0.946 2 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 3 E N 0.325 120.433 120.200 -0.153 0.000 2.378 3 E HA 0.442 4.795 4.350 0.005 0.000 0.282 3 E C -1.220 175.222 176.600 -0.263 0.000 0.910 3 E CA -0.470 55.805 56.400 -0.207 0.000 0.816 3 E CB 2.192 31.801 29.700 -0.151 0.000 1.359 3 E HN 0.347 nan 8.360 nan 0.000 0.397 4 V N 5.916 125.551 119.914 -0.464 0.000 2.383 4 V HA 0.395 4.518 4.120 0.005 0.000 0.275 4 V C -1.971 173.905 176.094 -0.364 0.000 1.036 4 V CA -1.579 60.448 62.300 -0.455 0.000 0.889 4 V CB 1.097 32.509 31.823 -0.685 0.000 0.985 4 V HN 0.568 nan 8.190 nan 0.000 0.459 5 P HA 0.373 nan 4.420 nan 0.000 0.277 5 P C -0.760 176.500 177.300 -0.066 0.000 1.240 5 P CA -0.238 62.800 63.100 -0.103 0.000 0.798 5 P CB 1.315 32.990 31.700 -0.042 0.000 0.979 6 I N 1.579 122.078 120.570 -0.117 0.000 2.405 6 I HA 0.388 4.561 4.170 0.005 0.000 0.280 6 I C 1.107 177.246 176.117 0.038 0.000 1.027 6 I CA -0.088 61.117 61.300 -0.159 0.000 1.161 6 I CB 0.597 38.273 38.000 -0.539 0.000 1.300 6 I HN 0.666 nan 8.210 nan 0.000 0.463 7 G N 5.980 114.891 108.800 0.185 0.000 2.601 7 G HA2 -0.206 3.757 3.960 0.005 0.000 0.261 7 G HA3 -0.206 3.757 3.960 0.005 0.000 0.261 7 G C -0.635 174.404 174.900 0.232 0.000 1.289 7 G CA -0.603 44.657 45.100 0.267 0.000 0.920 7 G HN 0.544 nan 8.290 nan 0.000 0.571 8 D N 2.274 122.811 120.400 0.229 0.000 2.210 8 D HA 0.538 5.181 4.640 0.005 0.000 0.249 8 D C -1.861 174.584 176.300 0.241 0.000 1.062 8 D CA -0.766 53.336 54.000 0.170 0.000 0.891 8 D CB 1.422 42.280 40.800 0.096 0.000 1.186 8 D HN 0.322 nan 8.370 nan 0.000 0.432 9 P HA 0.122 nan 4.420 nan 0.000 0.282 9 P C -0.371 177.020 177.300 0.153 0.000 1.262 9 P CA -0.510 62.729 63.100 0.231 0.000 0.773 9 P CB 0.997 32.800 31.700 0.170 0.000 0.879 10 K N 2.629 123.121 120.400 0.154 0.000 2.118 10 K HA 0.292 4.615 4.320 0.005 0.000 0.264 10 K C 0.360 177.009 176.600 0.082 0.000 1.000 10 K CA -0.359 55.975 56.287 0.078 0.000 0.929 10 K CB 1.159 33.687 32.500 0.046 0.000 1.021 10 K HN 0.479 nan 8.250 nan 0.000 0.463 11 E N 2.608 122.832 120.200 0.040 0.000 2.183 11 E HA 0.322 4.675 4.350 0.005 0.000 0.250 11 E C -0.695 175.888 176.600 -0.029 0.000 0.901 11 E CA -0.271 56.142 56.400 0.021 0.000 0.741 11 E CB 0.752 30.466 29.700 0.023 0.000 1.182 11 E HN 0.260 nan 8.360 nan 0.000 0.425 12 L N 2.136 123.315 121.223 -0.073 0.000 2.422 12 L HA 0.403 4.746 4.340 0.005 0.000 0.264 12 L C 0.079 176.760 176.870 -0.314 0.000 0.984 12 L CA -1.050 53.665 54.840 -0.209 0.000 0.819 12 L CB 1.745 43.628 42.059 -0.293 0.000 1.330 12 L HN 0.399 nan 8.230 nan 0.000 0.410 13 N N 2.123 120.629 118.700 -0.325 0.000 2.727 13 N HA -0.193 4.550 4.740 0.005 0.000 0.249 13 N C 0.831 176.278 175.510 -0.105 0.000 1.048 13 N CA 1.185 54.063 53.050 -0.287 0.000 0.714 13 N CB -0.883 37.194 38.487 -0.682 0.000 0.959 13 N HN 1.141 nan 8.380 nan 0.000 0.544 14 G N -0.899 107.873 108.800 -0.046 0.000 2.225 14 G HA2 -0.322 3.641 3.960 0.005 0.000 0.267 14 G HA3 -0.322 3.641 3.960 0.005 0.000 0.267 14 G C 0.010 174.935 174.900 0.041 0.000 1.024 14 G CA 0.963 46.076 45.100 0.023 0.000 0.784 14 G HN 0.498 nan 8.290 nan 0.000 0.507 15 M N -0.724 118.878 119.600 0.004 0.000 2.433 15 M HA 0.389 4.872 4.480 0.005 0.000 0.290 15 M C -0.426 175.911 176.300 0.062 0.000 1.173 15 M CA -0.664 54.658 55.300 0.037 0.000 0.905 15 M CB 2.519 35.119 32.600 0.000 0.000 1.692 15 M HN 0.159 nan 8.290 nan 0.000 0.462 16 E N 3.623 123.892 120.200 0.116 0.000 2.081 16 E HA 0.462 4.815 4.350 0.005 0.000 0.281 16 E C -1.516 175.190 176.600 0.177 0.000 0.986 16 E CA -0.307 56.177 56.400 0.141 0.000 0.796 16 E CB 0.790 30.584 29.700 0.157 0.000 1.085 16 E HN 0.567 nan 8.360 nan 0.000 0.398 17 I N 3.950 124.634 120.570 0.190 0.000 2.330 17 I HA 0.483 4.657 4.170 0.005 0.000 0.289 17 I C -0.043 176.277 176.117 0.337 0.000 1.001 17 I CA -0.528 60.922 61.300 0.249 0.000 1.193 17 I CB 1.515 39.688 38.000 0.288 0.000 1.345 17 I HN 0.449 nan 8.210 nan 0.000 0.461 18 A N 5.063 128.057 122.820 0.290 0.000 2.430 18 A HA 0.998 5.321 4.320 0.005 0.000 0.300 18 A C -1.028 176.630 177.584 0.123 0.000 1.124 18 A CA -0.682 51.500 52.037 0.240 0.000 0.766 18 A CB 1.899 20.997 19.000 0.164 0.000 1.328 18 A HN 0.771 nan 8.150 nan 0.000 0.424 19 A N -0.010 122.754 122.820 -0.093 0.000 2.398 19 A HA 0.774 5.097 4.320 0.005 0.000 0.301 19 A C -0.537 176.930 177.584 -0.195 0.000 1.041 19 A CA 0.011 51.925 52.037 -0.207 0.000 0.711 19 A CB 1.145 19.716 19.000 -0.715 0.000 1.240 19 A HN 2.330 nan 8.150 nan 0.000 0.420 20 V N -0.476 119.354 119.914 -0.140 0.000 3.181 20 V HA 0.951 5.075 4.120 0.005 0.000 0.308 20 V C -1.106 174.937 176.094 -0.085 0.000 1.214 20 V CA -0.988 61.225 62.300 -0.146 0.000 1.053 20 V CB 1.402 33.140 31.823 -0.141 0.000 1.069 20 V HN 1.617 nan 8.190 nan 0.000 0.441 21 Y N 1.110 121.292 120.300 -0.196 0.000 2.524 21 Y HA 0.934 5.487 4.550 0.005 0.000 0.347 21 Y C -1.560 174.303 175.900 -0.061 0.000 1.005 21 Y CA -1.318 56.692 58.100 -0.149 0.000 1.025 21 Y CB 1.578 39.919 38.460 -0.198 0.000 1.275 21 Y HN 0.685 nan 8.280 nan 0.000 0.460 22 L N 2.256 123.527 121.223 0.079 0.000 2.183 22 L HA 0.491 4.834 4.340 0.005 0.000 0.253 22 L C -0.241 176.708 176.870 0.130 0.000 1.048 22 L CA -1.437 53.415 54.840 0.020 0.000 0.890 22 L CB 0.747 42.806 42.059 -0.001 0.000 1.476 22 L HN 0.780 nan 8.230 nan 0.000 0.455 23 Q N 0.024 119.863 119.800 0.065 0.000 2.474 23 Q HA 0.243 4.586 4.340 0.005 0.000 0.256 23 Q C -2.572 173.468 176.000 0.067 0.000 1.048 23 Q CA -1.452 54.395 55.803 0.073 0.000 0.922 23 Q CB -0.463 28.291 28.738 0.027 0.000 1.288 23 Q HN 0.264 nan 8.270 nan 0.000 0.484 24 P HA 0.076 nan 4.420 nan 0.000 0.264 24 P C -0.682 176.597 177.300 -0.035 0.000 1.193 24 P CA 0.268 63.397 63.100 0.049 0.000 0.763 24 P CB 0.291 32.018 31.700 0.045 0.000 0.810 25 I N 2.738 123.231 120.570 -0.129 0.000 2.321 25 I HA 0.231 4.404 4.170 0.005 0.000 0.291 25 I C 0.786 176.823 176.117 -0.133 0.000 0.998 25 I CA -0.869 60.295 61.300 -0.226 0.000 1.227 25 I CB 0.863 38.533 38.000 -0.550 0.000 1.368 25 I HN 0.315 nan 8.210 nan 0.000 0.466 26 E N 6.425 126.571 120.200 -0.089 0.000 2.351 26 E HA 0.210 4.564 4.350 0.005 0.000 0.266 26 E C -0.694 175.866 176.600 -0.066 0.000 1.031 26 E CA 0.392 56.758 56.400 -0.057 0.000 0.911 26 E CB 0.555 30.229 29.700 -0.043 0.000 0.986 26 E HN 0.441 nan 8.360 nan 0.000 0.446 27 M N 3.102 122.675 119.600 -0.046 0.000 2.602 27 M HA 0.405 4.888 4.480 0.005 0.000 0.312 27 M C -0.915 175.366 176.300 -0.031 0.000 1.181 27 M CA -0.600 54.673 55.300 -0.045 0.000 0.910 27 M CB 1.663 34.248 32.600 -0.025 0.000 1.723 27 M HN 0.445 nan 8.290 nan 0.000 0.459 28 E N 2.620 122.797 120.200 -0.037 0.000 2.317 28 E HA 0.529 4.882 4.350 0.005 0.000 0.270 28 E C -2.408 174.173 176.600 -0.033 0.000 0.885 28 E CA -1.690 54.692 56.400 -0.030 0.000 0.760 28 E CB 2.157 31.839 29.700 -0.031 0.000 1.227 28 E HN 0.501 nan 8.360 nan 0.000 0.434 29 P HA 0.238 nan 4.420 nan 0.000 0.274 29 P C -0.732 176.563 177.300 -0.009 0.000 1.237 29 P CA -0.357 62.735 63.100 -0.015 0.000 0.793 29 P CB 0.879 32.573 31.700 -0.011 0.000 0.977 30 R N -0.380 120.116 120.500 -0.006 0.000 2.582 30 R HA 0.446 4.789 4.340 0.005 0.000 0.271 30 R C 1.358 177.659 176.300 0.002 0.000 1.078 30 R CA 0.773 56.871 56.100 -0.002 0.000 1.127 30 R CB 0.078 30.376 30.300 -0.003 0.000 1.038 30 R HN 0.855 nan 8.270 nan 0.000 0.500 31 G N 1.467 110.270 108.800 0.005 0.000 2.284 31 G HA2 -0.312 3.651 3.960 0.005 0.000 0.230 31 G HA3 -0.312 3.651 3.960 0.005 0.000 0.230 31 G C 0.743 175.650 174.900 0.011 0.000 1.021 31 G CA 0.250 45.355 45.100 0.008 0.000 0.619 31 G HN 0.614 nan 8.290 nan 0.000 0.510 32 I N 0.809 121.386 120.570 0.011 0.000 2.439 32 I HA 0.197 4.370 4.170 0.005 0.000 0.251 32 I C 0.806 176.937 176.117 0.024 0.000 1.139 32 I CA 1.610 62.919 61.300 0.015 0.000 1.438 32 I CB 0.138 38.145 38.000 0.011 0.000 1.085 32 I HN 0.306 nan 8.210 nan 0.000 0.427 33 D N -0.738 119.678 120.400 0.026 0.000 2.547 33 D HA 0.276 4.919 4.640 0.005 0.000 0.231 33 D C -1.015 175.305 176.300 0.035 0.000 1.099 33 D CA -0.684 53.340 54.000 0.039 0.000 0.901 33 D CB 1.635 42.467 40.800 0.054 0.000 1.478 33 D HN -0.106 nan 8.370 nan 0.000 0.471 34 L N 1.863 123.110 121.223 0.040 0.000 2.525 34 L HA 0.451 4.794 4.340 0.005 0.000 0.278 34 L C -0.018 176.871 176.870 0.032 0.000 1.218 34 L CA 0.103 54.962 54.840 0.031 0.000 0.878 34 L CB 0.077 42.153 42.059 0.029 0.000 1.127 34 L HN 0.498 nan 8.230 nan 0.000 0.492 35 A N 4.424 127.258 122.820 0.022 0.000 2.483 35 A HA 0.449 4.773 4.320 0.005 0.000 0.238 35 A C 1.321 178.918 177.584 0.021 0.000 1.070 35 A CA 0.346 52.394 52.037 0.018 0.000 0.770 35 A CB 0.041 19.048 19.000 0.013 0.000 1.008 35 A HN 1.207 nan 8.150 nan 0.000 0.497 36 A N 1.279 124.108 122.820 0.015 0.000 1.969 36 A HA -0.033 4.290 4.320 0.005 0.000 0.218 36 A C 2.312 179.906 177.584 0.017 0.000 1.169 36 A CA 2.094 54.140 52.037 0.015 0.000 0.635 36 A CB -0.928 18.071 19.000 -0.002 0.000 0.810 36 A HN 1.587 nan 8.150 nan 0.000 0.445 37 S N -0.210 115.499 115.700 0.014 0.000 2.428 37 S HA 0.038 4.511 4.470 0.005 0.000 0.230 37 S C 1.430 176.043 174.600 0.021 0.000 1.014 37 S CA 1.133 59.343 58.200 0.016 0.000 0.957 37 S CB -0.451 62.757 63.200 0.012 0.000 0.784 37 S HN 0.441 nan 8.310 nan 0.000 0.499 38 L N 0.873 122.108 121.223 0.020 0.000 2.592 38 L HA 0.465 4.808 4.340 0.005 0.000 0.227 38 L C 0.996 177.878 176.870 0.021 0.000 1.127 38 L CA -0.072 54.781 54.840 0.021 0.000 0.884 38 L CB -0.262 41.807 42.059 0.017 0.000 1.065 38 L HN 0.370 nan 8.230 nan 0.000 0.457 39 A N -0.792 122.043 122.820 0.024 0.000 2.346 39 A HA 0.499 4.822 4.320 0.005 0.000 0.313 39 A C -0.140 177.466 177.584 0.037 0.000 1.140 39 A CA -0.503 51.548 52.037 0.022 0.000 0.826 39 A CB 1.209 20.227 19.000 0.029 0.000 1.332 39 A HN 0.038 nan 8.150 nan 0.000 0.457 40 D N -0.817 119.604 120.400 0.034 0.000 2.482 40 D HA 0.190 4.833 4.640 0.005 0.000 0.251 40 D C 0.486 176.848 176.300 0.105 0.000 1.073 40 D CA 1.014 55.060 54.000 0.078 0.000 0.892 40 D CB 0.570 41.431 40.800 0.102 0.000 1.202 40 D HN 0.647 nan 8.370 nan 0.000 0.496 41 I N -2.181 118.418 120.570 0.048 0.000 3.174 41 I HA 0.542 4.715 4.170 0.005 0.000 0.313 41 I C -1.204 174.970 176.117 0.095 0.000 1.155 41 I CA -1.006 60.353 61.300 0.099 0.000 0.977 41 I CB 2.845 40.856 38.000 0.019 0.000 1.248 41 I HN -0.319 nan 8.210 nan 0.000 0.453 42 H N 2.809 121.897 119.070 0.030 0.000 2.786 42 H HA 0.539 5.097 4.556 0.004 0.000 0.284 42 H C -1.315 174.003 175.328 -0.017 0.000 1.104 42 H CA -0.568 55.475 56.048 -0.008 0.000 1.339 42 H CB 1.138 30.902 29.762 0.002 0.000 1.427 42 H HN 0.676 nan 8.280 nan 0.000 0.497 43 L N 3.427 124.445 121.223 -0.342 0.000 2.426 43 L HA 0.324 4.667 4.340 0.005 0.000 0.271 43 L C -0.286 176.387 176.870 -0.328 0.000 1.169 43 L CA 0.486 55.145 54.840 -0.302 0.000 0.836 43 L CB 0.647 42.466 42.059 -0.401 0.000 1.112 43 L HN 0.793 nan 8.230 nan 0.000 0.465 44 E N 2.576 122.683 120.200 -0.154 0.000 2.314 44 E HA 0.730 5.083 4.350 0.005 0.000 0.272 44 E C -1.701 174.887 176.600 -0.019 0.000 0.884 44 E CA -0.914 55.430 56.400 -0.093 0.000 0.753 44 E CB 1.859 31.479 29.700 -0.133 0.000 1.213 44 E HN 0.773 nan 8.360 nan 0.000 0.432 45 A N 3.744 126.553 122.820 -0.018 0.000 2.310 45 A HA 0.376 4.699 4.320 0.005 0.000 0.304 45 A C -1.198 176.439 177.584 0.088 0.000 1.231 45 A CA -0.747 51.232 52.037 -0.098 0.000 0.799 45 A CB 0.739 19.395 19.000 -0.573 0.000 1.162 45 A HN 0.519 nan 8.150 nan 0.000 0.486 46 D N 2.888 123.354 120.400 0.109 0.000 2.396 46 D HA 0.400 5.044 4.640 0.005 0.000 0.225 46 D C -0.539 175.878 176.300 0.194 0.000 1.121 46 D CA 0.485 54.601 54.000 0.193 0.000 0.853 46 D CB 1.080 42.014 40.800 0.222 0.000 1.043 46 D HN 0.454 nan 8.370 nan 0.000 0.500 47 I N 3.004 123.632 120.570 0.097 0.000 2.420 47 I HA 0.223 4.396 4.170 0.005 0.000 0.282 47 I C -0.395 175.614 176.117 -0.180 0.000 1.019 47 I CA -0.570 60.747 61.300 0.028 0.000 1.130 47 I CB 0.931 38.927 38.000 -0.007 0.000 1.262 47 I HN 0.207 nan 8.210 nan 0.000 0.454 48 H N 3.342 122.508 119.070 0.159 0.000 2.834 48 H HA 0.711 5.271 4.556 0.005 0.000 0.369 48 H C -0.085 175.311 175.328 0.114 0.000 1.174 48 H CA -0.738 55.407 56.048 0.161 0.000 1.165 48 H CB 1.619 31.500 29.762 0.197 0.000 1.820 48 H HN 0.637 nan 8.280 nan 0.000 0.558 49 A N 2.025 125.004 122.820 0.264 0.000 2.440 49 A HA 0.372 4.695 4.320 0.005 0.000 0.251 49 A C -0.120 177.572 177.584 0.181 0.000 1.089 49 A CA -0.366 51.789 52.037 0.198 0.000 0.779 49 A CB -0.175 18.977 19.000 0.253 0.000 1.022 49 A HN 0.558 nan 8.150 nan 0.000 0.492 50 L N 1.193 122.493 121.223 0.129 0.000 2.488 50 L HA 0.340 4.683 4.340 0.005 0.000 0.249 50 L C 1.025 177.945 176.870 0.084 0.000 1.151 50 L CA -0.717 54.181 54.840 0.097 0.000 0.806 50 L CB 0.400 42.500 42.059 0.068 0.000 1.261 50 L HN 0.776 nan 8.230 nan 0.000 0.484 51 K N 1.061 121.497 120.400 0.061 0.000 2.436 51 K HA -0.047 4.276 4.320 0.005 0.000 0.275 51 K C -0.145 176.477 176.600 0.036 0.000 0.999 51 K CA 0.010 56.323 56.287 0.044 0.000 0.980 51 K CB 0.152 32.672 32.500 0.033 0.000 0.919 51 K HN 0.608 nan 8.250 nan 0.000 0.484 52 N N 2.050 120.766 118.700 0.026 0.000 2.738 52 N HA -0.265 4.478 4.740 0.005 0.000 0.249 52 N C -0.925 174.601 175.510 0.026 0.000 1.047 52 N CA 0.608 53.668 53.050 0.016 0.000 0.707 52 N CB -1.455 37.038 38.487 0.009 0.000 0.937 52 N HN 0.728 nan 8.380 nan 0.000 0.545 53 N N 1.657 120.386 118.700 0.048 0.000 2.447 53 N HA 0.021 4.764 4.740 0.005 0.000 0.263 53 N C -0.975 174.560 175.510 0.041 0.000 1.226 53 N CA -0.676 52.419 53.050 0.074 0.000 0.906 53 N CB 0.905 39.480 38.487 0.147 0.000 1.060 53 N HN 0.118 nan 8.380 nan 0.000 0.468 54 P HA -0.000 nan 4.420 nan 0.000 0.233 54 P C -0.411 176.837 177.300 -0.087 0.000 1.167 54 P CA 0.967 64.053 63.100 -0.023 0.000 0.770 54 P CB 0.180 31.871 31.700 -0.014 0.000 0.837 55 N N -0.577 118.075 118.700 -0.079 0.000 2.273 55 N HA 0.310 5.053 4.740 0.005 0.000 0.231 55 N C 1.006 176.477 175.510 -0.065 0.000 1.134 55 N CA 0.451 53.364 53.050 -0.230 0.000 0.856 55 N CB 0.305 38.449 38.487 -0.573 0.000 1.068 55 N HN 0.045 nan 8.380 nan 0.000 0.510 56 G N 0.290 109.066 108.800 -0.040 0.000 2.176 56 G HA2 -0.301 3.662 3.960 0.005 0.000 0.253 56 G HA3 -0.301 3.662 3.960 0.005 0.000 0.253 56 G C -0.097 174.717 174.900 -0.144 0.000 0.979 56 G CA -0.403 44.628 45.100 -0.116 0.000 0.641 56 G HN 0.277 nan 8.290 nan 0.000 0.530 57 F N 2.468 122.413 119.950 -0.008 0.000 2.467 57 F HA 0.457 4.987 4.527 0.005 0.000 0.362 57 F C -1.227 174.511 175.800 -0.104 0.000 1.090 57 F CA -1.794 56.206 58.000 0.000 0.000 1.202 57 F CB 0.843 39.929 39.000 0.143 0.000 1.113 57 F HN -0.112 nan 8.300 nan 0.000 0.541 58 P HA -0.070 nan 4.420 nan 0.000 0.268 58 P C -0.482 176.807 177.300 -0.019 0.000 1.208 58 P CA -0.220 62.714 63.100 -0.276 0.000 0.777 58 P CB 0.439 31.662 31.700 -0.795 0.000 0.875 59 E N 1.133 121.351 120.200 0.029 0.000 2.480 59 E HA 0.165 4.518 4.350 0.005 0.000 0.258 59 E C 1.135 177.850 176.600 0.193 0.000 0.984 59 E CA 0.989 57.454 56.400 0.110 0.000 0.930 59 E CB -0.524 29.219 29.700 0.071 0.000 0.936 59 E HN 0.729 nan 8.360 nan 0.000 0.466 60 G N 4.231 113.182 108.800 0.251 0.000 2.279 60 G HA2 -0.287 3.676 3.960 0.005 0.000 0.223 60 G HA3 -0.287 3.676 3.960 0.005 0.000 0.223 60 G C -0.003 175.184 174.900 0.479 0.000 1.015 60 G CA -0.116 45.153 45.100 0.281 0.000 0.621 60 G HN 0.521 nan 8.290 nan 0.000 0.506 61 F N 1.156 121.275 119.950 0.281 0.000 2.608 61 F HA 0.440 4.971 4.527 0.006 0.000 0.380 61 F C 0.993 177.033 175.800 0.400 0.000 1.083 61 F CA -0.886 57.330 58.000 0.359 0.000 1.266 61 F CB 0.178 39.424 39.000 0.410 0.000 1.076 61 F HN 0.280 nan 8.300 nan 0.000 0.574 62 W N 6.663 128.110 121.300 0.246 0.000 2.264 62 W HA 0.162 4.824 4.660 0.004 0.000 0.331 62 W C -0.578 175.889 176.519 -0.086 0.000 1.364 62 W CA -1.075 56.236 57.345 -0.057 0.000 1.253 62 W CB 0.303 29.668 29.460 -0.158 0.000 1.215 62 W HN 0.190 nan 8.180 nan 0.000 0.561 63 M N 10.217 129.394 119.600 -0.704 0.000 2.156 63 M HA 0.191 4.674 4.480 0.005 0.000 0.345 63 M C -1.982 173.601 176.300 -1.196 0.000 1.398 63 M CA -2.136 52.647 55.300 -0.862 0.000 1.148 63 M CB -0.031 32.238 32.600 -0.551 0.000 1.663 63 M HN 0.238 nan 8.290 nan 0.000 0.464 64 P HA 0.300 nan 4.420 nan 0.000 0.283 64 P C -0.758 176.206 177.300 -0.559 0.000 1.278 64 P CA -0.289 62.181 63.100 -1.050 0.000 0.834 64 P CB 0.790 32.165 31.700 -0.542 0.000 1.150 65 Y N -3.364 116.686 120.300 -0.417 0.000 4.409 65 Y HA -0.225 4.327 4.550 0.005 0.000 0.228 65 Y C 0.491 176.215 175.900 -0.293 0.000 1.108 65 Y CA 0.176 58.115 58.100 -0.269 0.000 1.955 65 Y CB -2.512 35.759 38.460 -0.315 0.000 1.615 65 Y HN 0.204 nan 8.280 nan 0.000 0.665 66 L N 0.509 121.603 121.223 -0.215 0.000 2.397 66 L HA 0.268 4.611 4.340 0.005 0.000 0.271 66 L C 0.847 177.507 176.870 -0.351 0.000 1.148 66 L CA 0.063 54.684 54.840 -0.364 0.000 0.825 66 L CB 0.839 42.559 42.059 -0.565 0.000 1.117 66 L HN 0.043 nan 8.230 nan 0.000 0.456 67 T N 4.547 118.924 114.554 -0.295 0.000 2.738 67 T HA 0.509 4.862 4.350 0.005 0.000 0.298 67 T C -0.021 174.499 174.700 -0.301 0.000 0.962 67 T CA -0.127 61.833 62.100 -0.233 0.000 0.972 67 T CB 0.167 68.942 68.868 -0.155 0.000 0.928 67 T HN 0.264 nan 8.240 nan 0.000 0.474 68 I N 3.127 123.516 120.570 -0.301 0.000 2.411 68 I HA 0.550 4.723 4.170 0.005 0.000 0.284 68 I C 0.177 176.254 176.117 -0.066 0.000 1.012 68 I CA -0.950 60.181 61.300 -0.282 0.000 1.119 68 I CB 1.282 38.980 38.000 -0.503 0.000 1.261 68 I HN 0.591 nan 8.210 nan 0.000 0.448 69 A N 6.750 129.591 122.820 0.035 0.000 2.317 69 A HA 0.746 5.069 4.320 0.005 0.000 0.327 69 A C -0.965 176.747 177.584 0.213 0.000 1.178 69 A CA -0.377 51.710 52.037 0.083 0.000 0.817 69 A CB 0.642 19.695 19.000 0.087 0.000 1.189 69 A HN 0.671 nan 8.150 nan 0.000 0.489 70 Y N -0.257 120.140 120.300 0.161 0.000 2.528 70 Y HA 0.774 5.326 4.550 0.003 0.000 0.335 70 Y C -0.232 175.726 175.900 0.095 0.000 1.093 70 Y CA -1.243 56.976 58.100 0.197 0.000 1.134 70 Y CB 1.467 40.066 38.460 0.232 0.000 1.253 70 Y HN 0.626 nan 8.280 nan 0.000 0.478 71 E N 3.284 123.634 120.200 0.250 0.000 2.460 71 E HA 0.301 4.654 4.350 0.005 0.000 0.249 71 E C -2.184 174.555 176.600 0.232 0.000 0.962 71 E CA -0.832 55.663 56.400 0.159 0.000 0.787 71 E CB 1.150 30.892 29.700 0.070 0.000 1.341 71 E HN 0.788 nan 8.360 nan 0.000 0.407 72 L N 4.760 126.169 121.223 0.311 0.000 2.260 72 L HA 0.387 4.730 4.340 0.005 0.000 0.289 72 L C -0.775 176.293 176.870 0.329 0.000 1.057 72 L CA 0.213 55.227 54.840 0.289 0.000 0.811 72 L CB 0.678 42.865 42.059 0.213 0.000 1.184 72 L HN 0.393 nan 8.230 nan 0.000 0.429 73 K N 3.932 124.504 120.400 0.287 0.000 2.397 73 K HA 0.341 4.664 4.320 0.005 0.000 0.253 73 K C -0.841 175.763 176.600 0.007 0.000 0.932 73 K CA -0.717 55.673 56.287 0.171 0.000 0.795 73 K CB 1.170 33.717 32.500 0.078 0.000 1.159 73 K HN 0.542 nan 8.250 nan 0.000 0.424 74 N N 3.002 121.553 118.700 -0.249 0.000 2.469 74 N HA 0.006 4.749 4.740 0.005 0.000 0.239 74 N C 0.531 175.801 175.510 -0.400 0.000 1.053 74 N CA 0.034 52.656 53.050 -0.713 0.000 0.937 74 N CB 1.290 39.352 38.487 -0.708 0.000 1.163 74 N HN 0.761 nan 8.380 nan 0.000 0.509 75 T N 0.206 114.553 114.554 -0.345 0.000 2.881 75 T HA -0.102 4.252 4.350 0.005 0.000 0.270 75 T C 0.900 175.492 174.700 -0.180 0.000 1.068 75 T CA 0.977 62.957 62.100 -0.199 0.000 1.131 75 T CB 0.158 68.939 68.868 -0.146 0.000 0.871 75 T HN 0.296 nan 8.240 nan 0.000 0.479 76 D N 2.038 122.308 120.400 -0.218 0.000 2.091 76 D HA -0.050 4.593 4.640 0.005 0.000 0.199 76 D C 2.621 178.827 176.300 -0.157 0.000 0.980 76 D CA 2.153 56.055 54.000 -0.163 0.000 0.831 76 D CB -0.769 39.939 40.800 -0.155 0.000 0.987 76 D HN 0.675 nan 8.370 nan 0.000 0.460 77 T N -3.186 111.246 114.554 -0.204 0.000 3.035 77 T HA 0.280 4.633 4.350 0.005 0.000 0.259 77 T C 1.751 176.339 174.700 -0.187 0.000 1.078 77 T CA 1.156 63.142 62.100 -0.189 0.000 1.132 77 T CB 0.402 69.134 68.868 -0.227 0.000 0.900 77 T HN 0.266 nan 8.240 nan 0.000 0.480 78 G N 1.402 110.081 108.800 -0.201 0.000 2.176 78 G HA2 -0.044 3.919 3.960 0.005 0.000 0.253 78 G HA3 -0.044 3.919 3.960 0.005 0.000 0.253 78 G C 0.290 175.094 174.900 -0.161 0.000 0.979 78 G CA -0.045 44.963 45.100 -0.153 0.000 0.641 78 G HN 1.229 nan 8.290 nan 0.000 0.530 79 A N 0.385 123.043 122.820 -0.271 0.000 2.454 79 A HA 0.661 4.984 4.320 0.005 0.000 0.260 79 A C 0.464 178.003 177.584 -0.075 0.000 1.106 79 A CA 0.238 52.064 52.037 -0.352 0.000 0.780 79 A CB 0.140 18.578 19.000 -0.938 0.000 1.044 79 A HN 0.786 nan 8.150 nan 0.000 0.498 80 I N 2.365 123.013 120.570 0.130 0.000 2.493 80 I HA 0.490 4.663 4.170 0.005 0.000 0.298 80 I C 0.040 176.393 176.117 0.393 0.000 0.998 80 I CA -0.703 60.754 61.300 0.262 0.000 1.137 80 I CB 2.066 40.136 38.000 0.115 0.000 1.310 80 I HN 0.845 nan 8.210 nan 0.000 0.445 81 K N 5.202 125.782 120.400 0.299 0.000 2.502 81 K HA 0.771 5.094 4.320 0.005 0.000 0.257 81 K C -1.293 175.321 176.600 0.022 0.000 0.938 81 K CA -1.099 55.247 56.287 0.097 0.000 0.819 81 K CB 2.491 34.900 32.500 -0.151 0.000 1.333 81 K HN 0.507 nan 8.250 nan 0.000 0.434 82 R N 0.506 120.941 120.500 -0.108 0.000 2.854 82 R HA 0.783 5.127 4.340 0.005 0.000 0.271 82 R C -0.655 175.313 176.300 -0.554 0.000 0.994 82 R CA -1.020 54.879 56.100 -0.336 0.000 0.945 82 R CB 2.359 32.533 30.300 -0.211 0.000 1.194 82 R HN 0.956 nan 8.270 nan 0.000 0.476 83 G N -0.287 107.873 108.800 -1.067 0.000 2.489 83 G HA2 0.387 4.350 3.960 0.005 0.000 0.305 83 G HA3 0.387 4.350 3.960 0.005 0.000 0.305 83 G C -1.482 173.062 174.900 -0.592 0.000 1.311 83 G CA -0.592 44.061 45.100 -0.745 0.000 0.813 83 G HN 0.529 nan 8.290 nan 0.000 0.480 84 T N -1.096 113.399 114.554 -0.099 0.000 2.861 84 T HA 0.674 5.027 4.350 0.005 0.000 0.287 84 T C -0.393 174.429 174.700 0.204 0.000 1.003 84 T CA -0.643 61.492 62.100 0.058 0.000 0.977 84 T CB 1.775 70.648 68.868 0.009 0.000 0.996 84 T HN 0.500 nan 8.240 nan 0.000 0.448 85 L N 4.043 125.380 121.223 0.190 0.000 2.283 85 L HA 0.412 4.755 4.340 0.005 0.000 0.287 85 L C 0.802 177.761 176.870 0.148 0.000 1.073 85 L CA -0.818 54.107 54.840 0.141 0.000 0.822 85 L CB 0.508 42.604 42.059 0.063 0.000 1.186 85 L HN 0.696 nan 8.230 nan 0.000 0.436 86 M N 4.142 123.822 119.600 0.134 0.000 2.255 86 M HA 0.514 4.997 4.480 0.005 0.000 0.336 86 M C -2.460 173.921 176.300 0.135 0.000 1.135 86 M CA -1.733 53.645 55.300 0.129 0.000 1.145 86 M CB 0.457 33.098 32.600 0.069 0.000 1.473 86 M HN 0.145 nan 8.290 nan 0.000 0.462 87 P HA 0.299 nan 4.420 nan 0.000 0.275 87 P C -1.195 175.974 177.300 -0.219 0.000 1.227 87 P CA -0.209 62.835 63.100 -0.094 0.000 0.781 87 P CB 0.928 32.627 31.700 -0.003 0.000 0.906 88 M N 1.310 120.634 119.600 -0.460 0.000 2.773 88 M HA 0.608 5.091 4.480 0.005 0.000 0.270 88 M C -1.913 173.967 176.300 -0.700 0.000 1.238 88 M CA -1.232 53.785 55.300 -0.472 0.000 0.832 88 M CB 1.983 34.367 32.600 -0.360 0.000 1.672 88 M HN 0.056 nan 8.290 nan 0.000 0.480 89 V N 0.933 120.558 119.914 -0.482 0.000 2.680 89 V HA 0.998 5.121 4.120 0.005 0.000 0.309 89 V C -0.827 175.129 176.094 -0.229 0.000 1.052 89 V CA -0.000 62.052 62.300 -0.413 0.000 0.908 89 V CB 1.758 33.389 31.823 -0.320 0.000 1.001 89 V HN 1.183 nan 8.190 nan 0.000 0.431 90 A N 3.615 126.366 122.820 -0.115 0.000 2.414 90 A HA 0.654 4.977 4.320 0.005 0.000 0.278 90 A C 0.669 178.214 177.584 -0.065 0.000 1.228 90 A CA 0.183 52.198 52.037 -0.037 0.000 0.857 90 A CB 0.990 20.030 19.000 0.068 0.000 1.389 90 A HN 0.933 nan 8.150 nan 0.000 0.452 91 D N -0.342 120.024 120.400 -0.056 0.000 2.310 91 D HA -0.145 4.498 4.640 0.005 0.000 0.212 91 D C 0.421 176.686 176.300 -0.058 0.000 0.965 91 D CA 1.413 55.378 54.000 -0.058 0.000 0.879 91 D CB -0.175 40.594 40.800 -0.051 0.000 0.921 91 D HN 0.539 nan 8.370 nan 0.000 0.510 92 D N -0.513 119.854 120.400 -0.056 0.000 2.368 92 D HA 0.304 4.947 4.640 0.005 0.000 0.218 92 D C 1.009 177.272 176.300 -0.063 0.000 1.112 92 D CA 0.096 54.062 54.000 -0.056 0.000 0.834 92 D CB 0.131 40.897 40.800 -0.057 0.000 0.953 92 D HN 0.324 nan 8.370 nan 0.000 0.505 93 G N 1.104 109.852 108.800 -0.087 0.000 2.462 93 G HA2 -0.052 3.911 3.960 0.005 0.000 0.685 93 G HA3 -0.052 3.911 3.960 0.005 0.000 0.685 93 G C -3.116 171.635 174.900 -0.249 0.000 1.295 93 G CA -0.796 44.214 45.100 -0.151 0.000 0.941 93 G HN 0.094 nan 8.290 nan 0.000 0.554 94 P HA 0.410 nan 4.420 nan 0.000 0.274 94 P C -0.497 176.118 177.300 -1.140 0.000 1.231 94 P CA 0.302 62.773 63.100 -1.049 0.000 0.790 94 P CB 0.980 31.683 31.700 -1.662 0.000 0.951 95 H N -1.117 117.308 119.070 -1.074 0.000 2.917 95 H HA 0.316 4.875 4.556 0.005 0.000 0.299 95 H C -1.582 173.498 175.328 -0.413 0.000 1.418 95 H CA -0.734 54.958 56.048 -0.593 0.000 1.138 95 H CB -0.077 29.536 29.762 -0.249 0.000 1.830 95 H HN 0.230 nan 8.280 nan 0.000 0.514 96 Y N -0.027 120.381 120.300 0.179 0.000 2.328 96 Y HA 0.616 5.169 4.550 0.004 0.000 0.337 96 Y C 0.836 176.789 175.900 0.088 0.000 1.008 96 Y CA 0.305 58.447 58.100 0.070 0.000 1.129 96 Y CB 2.029 40.486 38.460 -0.005 0.000 1.185 96 Y HN 0.929 nan 8.280 nan 0.000 0.476 97 G N 0.596 109.495 108.800 0.165 0.000 2.695 97 G HA2 0.826 4.789 3.960 0.005 0.000 0.290 97 G HA3 0.826 4.789 3.960 0.005 0.000 0.290 97 G C -1.935 172.896 174.900 -0.115 0.000 1.410 97 G CA -0.832 44.264 45.100 -0.007 0.000 0.844 97 G HN 0.801 nan 8.290 nan 0.000 0.478 98 A N 0.366 122.942 122.820 -0.407 0.000 2.555 98 A HA 0.674 4.998 4.320 0.005 0.000 0.297 98 A C -1.173 176.263 177.584 -0.246 0.000 1.060 98 A CA -0.827 51.094 52.037 -0.193 0.000 0.710 98 A CB 1.422 20.380 19.000 -0.070 0.000 1.282 98 A HN 0.494 nan 8.150 nan 0.000 0.399 99 N N 1.000 119.727 118.700 0.044 0.000 2.497 99 N HA 0.542 5.285 4.740 0.005 0.000 0.271 99 N C -0.728 174.772 175.510 -0.016 0.000 1.142 99 N CA 0.320 53.425 53.050 0.092 0.000 0.965 99 N CB 0.628 39.197 38.487 0.138 0.000 1.077 99 N HN 0.579 nan 8.380 nan 0.000 0.462 100 I N 0.890 121.420 120.570 -0.068 0.000 2.545 100 I HA 0.410 4.583 4.170 0.005 0.000 0.292 100 I C -0.064 175.988 176.117 -0.109 0.000 1.040 100 I CA -1.197 60.030 61.300 -0.122 0.000 1.068 100 I CB 1.923 39.779 38.000 -0.240 0.000 1.251 100 I HN 0.372 nan 8.210 nan 0.000 0.424 101 A N 6.938 129.695 122.820 -0.105 0.000 2.309 101 A HA 0.582 4.905 4.320 0.005 0.000 0.290 101 A C 0.403 177.910 177.584 -0.128 0.000 1.206 101 A CA -0.274 51.718 52.037 -0.076 0.000 0.850 101 A CB 0.620 19.596 19.000 -0.041 0.000 1.118 101 A HN 0.750 nan 8.150 nan 0.000 0.523 102 M N 1.279 120.841 119.600 -0.063 0.000 3.093 102 M HA 0.127 4.610 4.480 0.005 0.000 0.193 102 M C 1.538 177.934 176.300 0.159 0.000 1.571 102 M CA 0.872 56.158 55.300 -0.024 0.000 1.464 102 M CB -1.574 30.907 32.600 -0.199 0.000 0.940 102 M HN 0.797 nan 8.290 nan 0.000 0.561 103 E N 0.956 121.265 120.200 0.182 0.000 2.153 103 E HA -0.104 4.249 4.350 0.005 0.000 0.194 103 E C 1.655 178.333 176.600 0.131 0.000 0.988 103 E CA 1.128 57.636 56.400 0.179 0.000 0.811 103 E CB -0.166 29.634 29.700 0.166 0.000 0.746 103 E HN 0.358 nan 8.360 nan 0.000 0.466 104 K N 0.605 121.066 120.400 0.101 0.000 2.525 104 K HA -0.026 4.297 4.320 0.005 0.000 0.192 104 K C 0.029 176.675 176.600 0.077 0.000 1.029 104 K CA 0.208 56.540 56.287 0.075 0.000 1.029 104 K CB 0.169 32.702 32.500 0.054 0.000 0.814 104 K HN 0.026 nan 8.250 nan 0.000 0.503 105 D N 1.342 121.805 120.400 0.105 0.000 2.339 105 D HA 0.025 4.668 4.640 0.005 0.000 0.241 105 D C 0.575 176.983 176.300 0.181 0.000 1.183 105 D CA 0.018 54.096 54.000 0.130 0.000 0.859 105 D CB 0.900 41.770 40.800 0.116 0.000 1.067 105 D HN -0.145 nan 8.370 nan 0.000 0.484 106 K N 3.286 123.761 120.400 0.125 0.000 2.361 106 K HA 0.029 4.352 4.320 0.005 0.000 0.196 106 K C 1.297 177.959 176.600 0.104 0.000 1.039 106 K CA 0.305 56.652 56.287 0.100 0.000 1.001 106 K CB 0.244 32.784 32.500 0.066 0.000 0.795 106 K HN 0.409 nan 8.250 nan 0.000 0.495 107 K N 0.875 121.357 120.400 0.137 0.000 2.288 107 K HA -0.002 4.321 4.320 0.005 0.000 0.201 107 K C 1.074 177.752 176.600 0.130 0.000 1.048 107 K CA 0.783 57.147 56.287 0.128 0.000 0.956 107 K CB 0.194 32.779 32.500 0.142 0.000 0.746 107 K HN 0.179 nan 8.250 nan 0.000 0.461 108 G N -0.644 108.260 108.800 0.173 0.000 2.727 108 G HA2 0.422 4.385 3.960 0.005 0.000 0.289 108 G HA3 0.422 4.385 3.960 0.005 0.000 0.289 108 G C -1.016 173.744 174.900 -0.232 0.000 1.418 108 G CA -0.728 44.301 45.100 -0.118 0.000 0.818 108 G HN 0.028 nan 8.290 nan 0.000 0.486 109 G N -0.329 108.195 108.800 -0.461 0.000 3.161 109 G HA2 0.454 4.417 3.960 0.005 0.000 0.293 109 G HA3 0.454 4.417 3.960 0.005 0.000 0.293 109 G C -0.592 174.079 174.900 -0.381 0.000 0.893 109 G CA -0.299 44.622 45.100 -0.298 0.000 1.756 109 G HN 0.278 nan 8.290 nan 0.000 0.549 110 F N 1.918 121.924 119.950 0.093 0.000 2.899 110 F HA 0.372 4.902 4.527 0.006 0.000 0.308 110 F C 1.410 177.343 175.800 0.221 0.000 1.221 110 F CA -0.878 57.228 58.000 0.178 0.000 1.265 110 F CB 0.732 39.796 39.000 0.107 0.000 1.253 110 F HN 0.367 nan 8.300 nan 0.000 0.534 111 G N -0.168 108.822 108.800 0.318 0.000 2.531 111 G HA2 0.436 4.399 3.960 0.005 0.000 0.281 111 G HA3 0.436 4.399 3.960 0.005 0.000 0.281 111 G C -0.323 174.857 174.900 0.468 0.000 1.382 111 G CA -0.632 44.662 45.100 0.324 0.000 1.045 111 G HN -0.046 nan 8.290 nan 0.000 0.533 112 V N 0.360 120.454 119.914 0.300 0.000 2.788 112 V HA 0.499 4.622 4.120 0.005 0.000 0.307 112 V C 1.133 177.355 176.094 0.213 0.000 1.069 112 V CA 1.559 63.986 62.300 0.212 0.000 1.173 112 V CB 0.145 31.973 31.823 0.008 0.000 0.925 112 V HN 1.494 nan 8.190 nan 0.000 0.492 113 G N 4.332 113.279 108.800 0.244 0.000 2.345 113 G HA2 0.056 4.019 3.960 0.005 0.000 0.285 113 G HA3 0.056 4.019 3.960 0.005 0.000 0.285 113 G C -1.338 173.605 174.900 0.073 0.000 1.297 113 G CA -0.894 44.258 45.100 0.087 0.000 0.875 113 G HN 0.515 nan 8.290 nan 0.000 0.506 114 N N 0.276 118.909 118.700 -0.111 0.000 2.434 114 N HA 0.560 5.304 4.740 0.005 0.000 0.272 114 N C -1.370 173.934 175.510 -0.345 0.000 1.040 114 N CA 0.219 53.183 53.050 -0.144 0.000 0.956 114 N CB 1.313 39.733 38.487 -0.112 0.000 1.108 114 N HN 0.379 nan 8.380 nan 0.000 0.481 115 Y N 0.227 120.282 120.300 -0.409 0.000 2.562 115 Y HA 0.320 4.873 4.550 0.005 0.000 0.343 115 Y C 0.341 176.094 175.900 -0.244 0.000 1.025 115 Y CA -0.768 57.075 58.100 -0.428 0.000 1.082 115 Y CB 1.801 39.753 38.460 -0.847 0.000 1.264 115 Y HN 0.312 nan 8.280 nan 0.000 0.478 116 E N 2.081 122.329 120.200 0.079 0.000 2.187 116 E HA 0.468 4.821 4.350 0.005 0.000 0.268 116 E C -1.753 174.981 176.600 0.223 0.000 0.896 116 E CA -1.000 55.485 56.400 0.142 0.000 0.766 116 E CB 2.565 32.309 29.700 0.073 0.000 1.142 116 E HN 0.293 nan 8.360 nan 0.000 0.408 117 L N 2.037 123.411 121.223 0.252 0.000 2.341 117 L HA 0.502 4.845 4.340 0.005 0.000 0.278 117 L C -1.067 175.838 176.870 0.057 0.000 1.005 117 L CA -0.056 54.868 54.840 0.139 0.000 0.818 117 L CB 2.104 44.184 42.059 0.035 0.000 1.259 117 L HN 0.405 nan 8.230 nan 0.000 0.418 118 T N 5.240 119.798 114.554 0.005 0.000 2.840 118 T HA 0.544 4.897 4.350 0.005 0.000 0.287 118 T C -0.891 173.845 174.700 0.059 0.000 0.991 118 T CA -0.088 62.025 62.100 0.022 0.000 0.964 118 T CB 0.448 69.356 68.868 0.068 0.000 0.954 118 T HN 0.197 nan 8.240 nan 0.000 0.438 119 F N 2.532 122.595 119.950 0.188 0.000 2.404 119 F HA 0.452 4.982 4.527 0.004 0.000 0.339 119 F C -0.048 175.775 175.800 0.038 0.000 1.105 119 F CA -1.703 56.359 58.000 0.102 0.000 1.087 119 F CB 0.714 39.749 39.000 0.058 0.000 1.143 119 F HN 0.516 nan 8.300 nan 0.000 0.491 120 Y N 4.892 125.236 120.300 0.074 0.000 2.575 120 Y HA 0.577 5.130 4.550 0.004 0.000 0.326 120 Y C -0.859 174.928 175.900 -0.188 0.000 0.979 120 Y CA -1.268 56.780 58.100 -0.087 0.000 1.286 120 Y CB 0.204 38.640 38.460 -0.040 0.000 1.093 120 Y HN 0.434 nan 8.280 nan 0.000 0.501 121 I N 4.950 125.098 120.570 -0.703 0.000 2.336 121 I HA 0.375 4.548 4.170 0.005 0.000 0.292 121 I C -0.010 175.783 176.117 -0.540 0.000 0.991 121 I CA -0.410 60.492 61.300 -0.663 0.000 1.227 121 I CB 1.378 38.904 38.000 -0.790 0.000 1.366 121 I HN 0.450 nan 8.210 nan 0.000 0.466 122 S N 4.424 119.913 115.700 -0.351 0.000 2.578 122 S HA 0.372 4.845 4.470 0.005 0.000 0.301 122 S C -0.336 174.165 174.600 -0.165 0.000 1.091 122 S CA -0.877 57.205 58.200 -0.198 0.000 1.032 122 S CB 1.613 64.657 63.200 -0.260 0.000 1.064 122 S HN 0.764 nan 8.310 nan 0.000 0.508 123 N N 1.558 120.036 118.700 -0.370 0.000 2.326 123 N HA 0.200 4.943 4.740 0.005 0.000 0.239 123 N C -2.371 172.694 175.510 -0.742 0.000 1.301 123 N CA -1.140 51.396 53.050 -0.857 0.000 0.909 123 N CB -0.432 37.245 38.487 -1.349 0.000 1.156 123 N HN 0.118 nan 8.380 nan 0.000 0.462 124 P HA -0.147 nan 4.420 nan 0.000 0.220 124 P C 0.841 177.914 177.300 -0.377 0.000 1.148 124 P CA 1.143 63.851 63.100 -0.653 0.000 0.803 124 P CB 0.086 31.280 31.700 -0.843 0.000 0.782 125 E N 0.176 120.068 120.200 -0.515 0.000 2.265 125 E HA -0.218 4.135 4.350 0.005 0.000 0.196 125 E C 1.907 178.426 176.600 -0.134 0.000 0.996 125 E CA 0.800 57.077 56.400 -0.205 0.000 0.832 125 E CB -0.183 29.424 29.700 -0.154 0.000 0.756 125 E HN 0.115 nan 8.360 nan 0.000 0.491 126 K N 0.130 120.423 120.400 -0.178 0.000 2.211 126 K HA -0.117 4.206 4.320 0.005 0.000 0.203 126 K C 1.242 177.808 176.600 -0.057 0.000 1.050 126 K CA 1.040 57.263 56.287 -0.106 0.000 0.945 126 K CB 0.210 32.636 32.500 -0.123 0.000 0.732 126 K HN 0.140 nan 8.250 nan 0.000 0.451 127 Q N -0.776 118.997 119.800 -0.044 0.000 2.201 127 Q HA 0.155 4.498 4.340 0.005 0.000 0.217 127 Q C 0.027 176.034 176.000 0.012 0.000 0.860 127 Q CA 0.269 56.084 55.803 0.019 0.000 0.984 127 Q CB 1.284 30.081 28.738 0.098 0.000 1.095 127 Q HN 0.479 nan 8.270 nan 0.000 0.477 128 G N 1.539 110.330 108.800 -0.016 0.000 2.160 128 G HA2 -0.299 3.664 3.960 0.005 0.000 0.244 128 G HA3 -0.299 3.664 3.960 0.005 0.000 0.244 128 G C -0.465 174.401 174.900 -0.056 0.000 1.022 128 G CA -0.313 44.770 45.100 -0.027 0.000 0.741 128 G HN 0.418 nan 8.290 nan 0.000 0.508 129 F N 2.100 121.916 119.950 -0.223 0.000 2.411 129 F HA 0.612 5.142 4.527 0.005 0.000 0.355 129 F C 0.953 176.728 175.800 -0.043 0.000 1.117 129 F CA 0.140 57.989 58.000 -0.251 0.000 1.139 129 F CB 0.780 39.578 39.000 -0.337 0.000 1.120 129 F HN 0.232 nan 8.300 nan 0.000 0.493 130 G N 5.450 113.979 108.800 -0.451 0.000 2.547 130 G HA2 0.599 4.562 3.960 0.005 0.000 0.291 130 G HA3 0.599 4.562 3.960 0.005 0.000 0.291 130 G C -1.304 173.521 174.900 -0.126 0.000 1.211 130 G CA -0.910 44.072 45.100 -0.197 0.000 0.950 130 G HN 0.888 nan 8.290 nan 0.000 0.504 131 R N -1.101 119.423 120.500 0.040 0.000 2.643 131 R HA 0.306 4.649 4.340 0.005 0.000 0.269 131 R C -1.270 175.102 176.300 0.121 0.000 1.037 131 R CA -0.879 55.269 56.100 0.079 0.000 0.894 131 R CB 0.947 31.299 30.300 0.086 0.000 1.238 131 R HN 0.666 nan 8.270 nan 0.000 0.459 132 H N 1.390 120.408 119.070 -0.087 0.000 2.764 132 H HA 0.151 4.710 4.556 0.005 0.000 0.341 132 H C 0.815 176.099 175.328 -0.074 0.000 1.072 132 H CA -0.037 55.965 56.048 -0.077 0.000 1.444 132 H CB 2.010 31.725 29.762 -0.078 0.000 1.458 132 H HN 0.512 nan 8.280 nan 0.000 0.572 133 V N -0.303 119.627 119.914 0.026 0.000 3.253 133 V HA 0.040 4.163 4.120 0.005 0.000 0.320 133 V C 0.491 176.576 176.094 -0.014 0.000 1.442 133 V CA -0.533 61.763 62.300 -0.006 0.000 1.097 133 V CB 0.181 31.993 31.823 -0.018 0.000 1.008 133 V HN 0.689 nan 8.190 nan 0.000 0.463 134 D N 0.332 120.725 120.400 -0.012 0.000 2.377 134 D HA 0.014 4.657 4.640 0.005 0.000 0.245 134 D C 0.824 177.120 176.300 -0.007 0.000 1.196 134 D CA -0.082 53.907 54.000 -0.018 0.000 0.962 134 D CB 2.073 42.855 40.800 -0.029 0.000 1.127 134 D HN 0.317 nan 8.370 nan 0.000 0.471 135 E N -0.320 119.874 120.200 -0.011 0.000 2.072 135 E HA -0.231 4.122 4.350 0.005 0.000 0.191 135 E C 1.552 178.147 176.600 -0.008 0.000 0.985 135 E CA 0.876 57.269 56.400 -0.011 0.000 0.801 135 E CB 0.141 29.834 29.700 -0.012 0.000 0.750 135 E HN 0.487 nan 8.360 nan 0.000 0.452 136 E N -0.089 120.110 120.200 -0.003 0.000 2.072 136 E HA -0.114 4.239 4.350 0.005 0.000 0.191 136 E C 1.502 178.105 176.600 0.005 0.000 0.985 136 E CA 1.971 58.371 56.400 -0.000 0.000 0.801 136 E CB 0.030 29.732 29.700 0.002 0.000 0.750 136 E HN 0.308 nan 8.360 nan 0.000 0.452 137 T N -3.170 111.400 114.554 0.028 0.000 3.231 137 T HA 0.463 4.816 4.350 0.005 0.000 0.292 137 T C 0.616 175.336 174.700 0.034 0.000 1.001 137 T CA -0.123 61.999 62.100 0.038 0.000 0.920 137 T CB 0.335 69.275 68.868 0.121 0.000 1.140 137 T HN 0.147 nan 8.240 nan 0.000 0.525 138 G N 1.398 110.210 108.800 0.020 0.000 2.537 138 G HA2 0.581 4.544 3.960 0.005 0.000 0.273 138 G HA3 0.581 4.544 3.960 0.005 0.000 0.273 138 G C -0.166 174.705 174.900 -0.048 0.000 1.189 138 G CA -0.133 44.972 45.100 0.008 0.000 0.881 138 G HN 0.868 nan 8.290 nan 0.000 0.535 139 V N -1.417 118.450 119.914 -0.078 0.000 3.155 139 V HA 0.963 5.086 4.120 0.005 0.000 0.313 139 V C 0.789 176.793 176.094 -0.151 0.000 1.162 139 V CA -0.427 61.795 62.300 -0.130 0.000 1.048 139 V CB 1.208 32.918 31.823 -0.188 0.000 1.092 139 V HN 1.095 nan 8.190 nan 0.000 0.447 140 G N 0.080 108.776 108.800 -0.173 0.000 2.634 140 G HA2 0.347 4.310 3.960 0.005 0.000 0.255 140 G HA3 0.347 4.310 3.960 0.005 0.000 0.255 140 G C -0.295 174.459 174.900 -0.243 0.000 1.205 140 G CA -0.561 44.443 45.100 -0.160 0.000 0.884 140 G HN 1.049 nan 8.290 nan 0.000 0.549 141 K N -0.420 119.890 120.400 -0.149 0.000 2.355 141 K HA 0.055 4.378 4.320 0.005 0.000 0.270 141 K C -0.445 176.080 176.600 -0.125 0.000 1.003 141 K CA -0.363 55.853 56.287 -0.118 0.000 0.957 141 K CB 0.456 32.945 32.500 -0.019 0.000 0.939 141 K HN 0.504 nan 8.250 nan 0.000 0.482 142 W N 4.061 125.336 121.300 -0.041 0.000 2.170 142 W HA 0.108 4.772 4.660 0.007 0.000 0.336 142 W C 0.374 176.808 176.519 -0.141 0.000 1.283 142 W CA -1.010 56.239 57.345 -0.159 0.000 1.224 142 W CB 0.275 29.561 29.460 -0.289 0.000 1.132 142 W HN 0.381 nan 8.180 nan 0.000 0.571 143 F N 0.626 120.795 119.950 0.365 0.000 2.545 143 F HA 0.199 4.729 4.527 0.004 0.000 0.348 143 F C 0.607 176.515 175.800 0.181 0.000 1.163 143 F CA -0.985 57.127 58.000 0.187 0.000 1.331 143 F CB 0.161 39.224 39.000 0.106 0.000 1.138 143 F HN 0.246 nan 8.300 nan 0.000 0.602 144 E N 1.943 122.354 120.200 0.351 0.000 2.374 144 E HA 0.256 4.609 4.350 0.005 0.000 0.260 144 E C -2.330 174.520 176.600 0.416 0.000 1.101 144 E CA -2.008 54.552 56.400 0.267 0.000 0.907 144 E CB 0.057 29.871 29.700 0.190 0.000 1.014 144 E HN 0.391 nan 8.360 nan 0.000 0.427 145 P HA -0.006 nan 4.420 nan 0.000 0.264 145 P C -0.711 176.758 177.300 0.281 0.000 1.183 145 P CA 0.533 63.721 63.100 0.148 0.000 0.763 145 P CB 0.054 31.741 31.700 -0.022 0.000 0.807 146 F N -0.057 119.888 119.950 -0.007 0.000 2.643 146 F HA 0.693 5.224 4.527 0.006 0.000 0.314 146 F C -0.876 174.986 175.800 0.104 0.000 1.096 146 F CA -1.460 56.579 58.000 0.065 0.000 0.953 146 F CB 1.566 40.571 39.000 0.008 0.000 1.345 146 F HN -0.012 nan 8.300 nan 0.000 0.468 147 K N 1.677 122.200 120.400 0.204 0.000 2.156 147 K HA 0.757 5.080 4.320 0.005 0.000 0.254 147 K C -1.316 175.377 176.600 0.155 0.000 0.950 147 K CA -1.212 55.151 56.287 0.128 0.000 0.849 147 K CB 2.558 35.154 32.500 0.159 0.000 1.100 147 K HN 0.697 nan 8.250 nan 0.000 0.434 148 V N -1.260 118.709 119.914 0.093 0.000 2.638 148 V HA 0.489 4.612 4.120 0.005 0.000 0.306 148 V C -1.170 174.862 176.094 -0.103 0.000 1.052 148 V CA -0.991 61.327 62.300 0.030 0.000 0.885 148 V CB 1.891 33.775 31.823 0.102 0.000 0.999 148 V HN 0.591 nan 8.190 nan 0.000 0.424 149 D N 2.971 123.228 120.400 -0.238 0.000 2.185 149 D HA 0.633 5.276 4.640 0.005 0.000 0.247 149 D C -1.235 174.818 176.300 -0.411 0.000 1.027 149 D CA 0.175 54.059 54.000 -0.194 0.000 0.861 149 D CB 2.126 42.880 40.800 -0.077 0.000 1.202 149 D HN 0.685 nan 8.370 nan 0.000 0.453 150 Y N 0.135 120.430 120.300 -0.009 0.000 2.512 150 Y HA 0.369 4.922 4.550 0.006 0.000 0.348 150 Y C 0.325 176.301 175.900 0.126 0.000 0.990 150 Y CA -0.874 57.251 58.100 0.041 0.000 1.033 150 Y CB 2.267 40.717 38.460 -0.018 0.000 1.259 150 Y HN -0.121 nan 8.280 nan 0.000 0.461 151 K N 3.824 124.410 120.400 0.310 0.000 2.450 151 K HA 0.516 4.839 4.320 0.005 0.000 0.257 151 K C -1.606 175.206 176.600 0.354 0.000 0.953 151 K CA -0.550 55.891 56.287 0.257 0.000 0.844 151 K CB 1.500 34.082 32.500 0.136 0.000 1.103 151 K HN 0.561 nan 8.250 nan 0.000 0.429 152 F N -0.070 119.970 119.950 0.150 0.000 2.650 152 F HA 0.565 5.094 4.527 0.004 0.000 0.320 152 F C -1.161 174.756 175.800 0.194 0.000 1.091 152 F CA -1.367 56.727 58.000 0.157 0.000 0.962 152 F CB 1.261 40.352 39.000 0.151 0.000 1.363 152 F HN 0.115 nan 8.300 nan 0.000 0.482 153 K N 2.171 122.692 120.400 0.201 0.000 2.293 153 K HA 0.289 4.612 4.320 0.005 0.000 0.267 153 K C -1.827 174.938 176.600 0.275 0.000 1.010 153 K CA -0.732 55.626 56.287 0.117 0.000 0.875 153 K CB 0.740 33.316 32.500 0.126 0.000 1.106 153 K HN 0.776 nan 8.250 nan 0.000 0.450 154 Y N 4.036 124.350 120.300 0.023 0.000 2.436 154 Y HA 0.039 4.593 4.550 0.006 0.000 0.336 154 Y C 0.902 176.879 175.900 0.128 0.000 1.049 154 Y CA 0.275 58.419 58.100 0.073 0.000 1.294 154 Y CB 0.965 39.297 38.460 -0.213 0.000 1.179 154 Y HN 0.724 nan 8.280 nan 0.000 0.520 155 T N 1.804 116.222 114.554 -0.227 0.000 3.040 155 T HA 0.576 4.929 4.350 0.005 0.000 0.250 155 T C 0.728 175.159 174.700 -0.448 0.000 1.058 155 T CA 0.242 62.201 62.100 -0.234 0.000 0.988 155 T CB -0.420 68.434 68.868 -0.023 0.000 0.993 155 T HN 1.245 nan 8.240 nan 0.000 0.519 156 G N 0.788 108.969 108.800 -1.031 0.000 2.384 156 G HA2 0.104 4.067 3.960 0.005 0.000 0.668 156 G HA3 0.104 4.067 3.960 0.005 0.000 0.668 156 G C -0.689 174.141 174.900 -0.117 0.000 1.280 156 G CA -0.657 44.049 45.100 -0.657 0.000 0.992 156 G HN 0.318 nan 8.290 nan 0.000 0.512 157 T N 3.175 117.781 114.554 0.086 0.000 2.834 157 T HA 0.484 4.837 4.350 0.005 0.000 0.298 157 T C -1.999 172.766 174.700 0.109 0.000 0.966 157 T CA 0.039 62.244 62.100 0.175 0.000 1.141 157 T CB 0.925 69.873 68.868 0.133 0.000 0.905 157 T HN 0.494 nan 8.240 nan 0.000 0.535 158 P HA 0.256 nan 4.420 nan 0.000 0.268 158 P C -0.190 177.124 177.300 0.024 0.000 1.204 158 P CA -0.278 62.849 63.100 0.045 0.000 0.768 158 P CB 0.541 32.243 31.700 0.004 0.000 0.842 159 K N 0.000 120.404 120.400 0.006 0.000 2.780 159 K HA 0.000 4.323 4.320 0.005 0.000 0.191 159 K CA 0.000 56.288 56.287 0.001 0.000 0.838 159 K CB 0.000 32.505 32.500 0.008 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543