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 1evw_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESADDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.075 0.000 1.274 2 A CA 0.000 52.088 52.037 0.085 0.000 0.836 2 A CB 0.000 19.080 19.000 0.133 0.000 0.831 3 L N 2.655 123.932 121.223 0.090 0.000 2.483 3 L HA 0.329 4.668 4.340 -0.001 0.000 0.276 3 L C 1.088 177.970 176.870 0.021 0.000 1.213 3 L CA 0.689 55.549 54.840 0.034 0.000 0.843 3 L CB 0.844 42.915 42.059 0.020 0.000 1.107 3 L HN 0.819 nan 8.230 nan 0.000 0.487 4 T N -1.315 113.239 114.554 -0.001 0.000 2.918 4 T HA 0.060 4.409 4.350 -0.001 0.000 0.283 4 T C 1.086 175.775 174.700 -0.020 0.000 1.001 4 T CA -0.733 61.364 62.100 -0.005 0.000 1.041 4 T CB 1.323 70.187 68.868 -0.007 0.000 1.028 4 T HN 0.627 nan 8.240 nan 0.000 0.511 5 N N 1.458 120.145 118.700 -0.021 0.000 2.060 5 N HA -0.237 4.502 4.740 -0.001 0.000 0.195 5 N C 2.081 177.563 175.510 -0.046 0.000 1.028 5 N CA 2.023 55.052 53.050 -0.035 0.000 0.861 5 N CB -0.808 37.662 38.487 -0.029 0.000 1.029 5 N HN 0.841 nan 8.380 nan 0.000 0.428 6 A N 0.933 123.731 122.820 -0.035 0.000 1.908 6 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 6 A C 2.226 179.784 177.584 -0.043 0.000 1.181 6 A CA 1.511 53.526 52.037 -0.037 0.000 0.627 6 A CB -0.631 18.353 19.000 -0.026 0.000 0.818 6 A HN 0.557 nan 8.150 nan 0.000 0.445 7 Q N -0.709 119.067 119.800 -0.040 0.000 2.119 7 Q HA -0.103 4.236 4.340 -0.001 0.000 0.201 7 Q C 2.051 178.012 176.000 -0.066 0.000 0.972 7 Q CA 1.121 56.897 55.803 -0.045 0.000 0.847 7 Q CB -0.270 28.442 28.738 -0.043 0.000 0.903 7 Q HN 0.615 nan 8.270 nan 0.000 0.433 8 I N 0.745 121.268 120.570 -0.079 0.000 2.090 8 I HA -0.263 3.906 4.170 -0.001 0.000 0.236 8 I C 2.236 178.262 176.117 -0.152 0.000 1.064 8 I CA 1.103 62.325 61.300 -0.131 0.000 1.324 8 I CB -0.889 37.034 38.000 -0.129 0.000 1.044 8 I HN 0.267 nan 8.210 nan 0.000 0.399 9 L N 1.094 122.244 121.223 -0.122 0.000 2.089 9 L HA -0.234 4.105 4.340 -0.001 0.000 0.213 9 L C 2.815 179.630 176.870 -0.093 0.000 1.079 9 L CA 2.151 56.922 54.840 -0.115 0.000 0.758 9 L CB -1.862 40.146 42.059 -0.086 0.000 0.891 9 L HN 0.255 nan 8.230 nan 0.000 0.433 10 A N -0.751 122.027 122.820 -0.070 0.000 1.892 10 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 10 A C 2.418 179.983 177.584 -0.030 0.000 1.188 10 A CA 2.261 54.273 52.037 -0.042 0.000 0.631 10 A CB -0.900 18.082 19.000 -0.031 0.000 0.822 10 A HN 0.246 nan 8.150 nan 0.000 0.447 11 V N 0.144 120.024 119.914 -0.058 0.000 2.220 11 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 11 V C 2.409 178.479 176.094 -0.040 0.000 1.049 11 V CA 2.160 64.439 62.300 -0.035 0.000 1.003 11 V CB -0.927 30.776 31.823 -0.201 0.000 0.634 11 V HN 0.578 nan 8.190 nan 0.000 0.444 12 I N 0.315 120.783 120.570 -0.170 0.000 2.145 12 I HA -0.335 3.834 4.170 -0.001 0.000 0.244 12 I C 2.406 178.516 176.117 -0.012 0.000 1.075 12 I CA 1.990 63.182 61.300 -0.179 0.000 1.332 12 I CB -0.533 37.316 38.000 -0.252 0.000 1.033 12 I HN 0.406 nan 8.210 nan 0.000 0.410 13 D N 0.240 120.623 120.400 -0.029 0.000 2.117 13 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 13 D C 2.363 178.671 176.300 0.014 0.000 0.987 13 D CA 1.940 55.932 54.000 -0.013 0.000 0.829 13 D CB -0.144 40.637 40.800 -0.032 0.000 0.961 13 D HN 0.414 nan 8.370 nan 0.000 0.460 14 S N -0.243 115.487 115.700 0.050 0.000 2.399 14 S HA -0.177 4.293 4.470 -0.001 0.000 0.231 14 S C 1.898 176.554 174.600 0.093 0.000 1.022 14 S CA 0.541 58.789 58.200 0.081 0.000 0.983 14 S CB -0.787 62.496 63.200 0.138 0.000 0.803 14 S HN 0.428 nan 8.310 nan 0.000 0.480 15 W N 2.509 123.715 121.300 -0.157 0.000 2.381 15 W HA -0.009 4.650 4.660 -0.002 0.000 0.321 15 W C 2.231 178.588 176.519 -0.269 0.000 1.196 15 W CA 1.662 58.773 57.345 -0.390 0.000 1.304 15 W CB -0.478 28.658 29.460 -0.540 0.000 1.166 15 W HN 0.260 nan 8.180 nan 0.000 0.473 16 E N -0.110 120.100 120.200 0.018 0.000 2.147 16 E HA -0.315 4.034 4.350 -0.001 0.000 0.199 16 E C 2.028 178.433 176.600 -0.324 0.000 1.005 16 E CA 1.752 58.039 56.400 -0.190 0.000 0.810 16 E CB -0.358 29.317 29.700 -0.041 0.000 0.736 16 E HN 0.498 nan 8.360 nan 0.000 0.460 17 E N -0.112 119.957 120.200 -0.218 0.000 2.017 17 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 17 E C 2.134 178.561 176.600 -0.289 0.000 0.997 17 E CA 1.570 57.849 56.400 -0.201 0.000 0.804 17 E CB 0.055 29.690 29.700 -0.110 0.000 0.757 17 E HN 0.168 nan 8.360 nan 0.000 0.448 18 T N 0.780 115.159 114.554 -0.291 0.000 2.788 18 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 18 T C 1.997 176.202 174.700 -0.824 0.000 1.044 18 T CA 1.068 62.959 62.100 -0.349 0.000 1.139 18 T CB -0.152 68.663 68.868 -0.090 0.000 0.867 18 T HN -0.012 nan 8.240 nan 0.000 0.454 19 V N 1.487 120.799 119.914 -1.004 0.000 2.427 19 V HA -0.078 4.041 4.120 -0.001 0.000 0.248 19 V C 2.886 178.390 176.094 -0.983 0.000 1.051 19 V CA 1.821 63.246 62.300 -1.459 0.000 1.048 19 V CB -1.344 29.677 31.823 -1.337 0.000 0.666 19 V HN 0.589 nan 8.190 nan 0.000 0.456 20 G N -0.679 107.740 108.800 -0.635 0.000 2.499 20 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.221 20 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.221 20 G C 1.299 176.105 174.900 -0.158 0.000 1.109 20 G CA 0.574 45.458 45.100 -0.360 0.000 0.749 20 G HN 0.608 nan 8.290 nan 0.000 0.568 21 Q N -0.579 119.044 119.800 -0.295 0.000 2.280 21 Q HA 0.239 4.579 4.340 -0.001 0.000 0.201 21 Q C -0.085 175.894 176.000 -0.035 0.000 0.890 21 Q CA -0.399 55.317 55.803 -0.146 0.000 0.947 21 Q CB 0.377 29.022 28.738 -0.154 0.000 1.081 21 Q HN 0.518 nan 8.270 nan 0.000 0.502 22 F N 2.562 122.475 119.950 -0.062 0.000 2.459 22 F HA 0.147 4.673 4.527 -0.001 0.000 0.346 22 F C -1.636 174.114 175.800 -0.083 0.000 1.128 22 F CA -2.509 55.430 58.000 -0.100 0.000 1.268 22 F CB 0.323 39.235 39.000 -0.147 0.000 1.161 22 F HN -0.090 nan 8.300 nan 0.000 0.583 23 P HA -0.035 nan 4.420 nan 0.000 0.265 23 P C -0.836 176.387 177.300 -0.128 0.000 1.187 23 P CA 0.061 63.142 63.100 -0.032 0.000 0.766 23 P CB 0.494 32.169 31.700 -0.042 0.000 0.820 24 V N 5.112 124.889 119.914 -0.229 0.000 2.439 24 V HA 0.301 4.420 4.120 -0.001 0.000 0.282 24 V C 0.323 176.265 176.094 -0.252 0.000 1.039 24 V CA -0.342 61.723 62.300 -0.393 0.000 0.913 24 V CB 1.045 32.564 31.823 -0.506 0.000 0.983 24 V HN 0.345 nan 8.190 nan 0.000 0.460 25 I N 3.756 124.177 120.570 -0.247 0.000 2.406 25 I HA 0.373 4.542 4.170 -0.001 0.000 0.290 25 I C 0.274 176.190 176.117 -0.335 0.000 0.999 25 I CA -0.301 60.828 61.300 -0.285 0.000 1.124 25 I CB 1.839 39.655 38.000 -0.307 0.000 1.289 25 I HN 0.549 nan 8.210 nan 0.000 0.441 26 T N 4.668 119.010 114.554 -0.353 0.000 2.728 26 T HA 0.410 4.759 4.350 -0.001 0.000 0.296 26 T C -0.122 174.294 174.700 -0.472 0.000 0.940 26 T CA -0.412 61.479 62.100 -0.347 0.000 1.013 26 T CB 0.496 69.231 68.868 -0.221 0.000 0.912 26 T HN 0.298 nan 8.240 nan 0.000 0.484 27 H N 1.796 120.724 119.070 -0.237 0.000 2.495 27 H HA 0.329 4.884 4.556 -0.001 0.000 0.348 27 H C -0.414 174.798 175.328 -0.193 0.000 1.113 27 H CA -0.621 55.326 56.048 -0.169 0.000 1.195 27 H CB 1.195 30.909 29.762 -0.080 0.000 1.521 27 H HN 0.705 nan 8.280 nan 0.000 0.509 28 H N 1.353 120.475 119.070 0.088 0.000 2.604 28 H HA 0.384 4.939 4.556 -0.001 0.000 0.306 28 H C -0.006 175.332 175.328 0.017 0.000 1.075 28 H CA -0.623 55.439 56.048 0.024 0.000 1.357 28 H CB 1.020 30.793 29.762 0.019 0.000 1.426 28 H HN 0.333 nan 8.280 nan 0.000 0.470 29 V N 2.175 122.165 119.914 0.127 0.000 2.876 29 V HA 0.581 4.700 4.120 -0.001 0.000 0.312 29 V C -2.813 173.300 176.094 0.033 0.000 1.085 29 V CA -2.794 59.538 62.300 0.054 0.000 0.945 29 V CB 2.416 34.245 31.823 0.010 0.000 1.017 29 V HN 0.568 nan 8.190 nan 0.000 0.428 30 P HA 0.356 nan 4.420 nan 0.000 0.282 30 P C 0.155 177.442 177.300 -0.023 0.000 1.262 30 P CA -0.164 62.932 63.100 -0.006 0.000 0.773 30 P CB 1.515 33.211 31.700 -0.007 0.000 0.879 31 L N 2.131 123.337 121.223 -0.027 0.000 2.477 31 L HA 0.394 4.734 4.340 -0.001 0.000 0.220 31 L C 1.358 178.189 176.870 -0.066 0.000 1.106 31 L CA 0.766 55.585 54.840 -0.036 0.000 0.851 31 L CB -0.675 41.372 42.059 -0.020 0.000 0.994 31 L HN 0.677 nan 8.230 nan 0.000 0.462 32 G N -1.316 107.438 108.800 -0.077 0.000 2.479 32 G HA2 0.272 4.232 3.960 -0.001 0.000 0.686 32 G HA3 0.272 4.232 3.960 -0.001 0.000 0.686 32 G C 0.365 175.226 174.900 -0.065 0.000 1.295 32 G CA -0.480 44.551 45.100 -0.116 0.000 0.922 32 G HN 0.562 nan 8.290 nan 0.000 0.582 33 G N -1.101 107.665 108.800 -0.058 0.000 2.203 33 G HA2 0.341 4.300 3.960 -0.001 0.000 0.263 33 G HA3 0.341 4.300 3.960 -0.001 0.000 0.263 33 G C 2.209 177.102 174.900 -0.012 0.000 1.012 33 G CA 1.233 46.318 45.100 -0.024 0.000 0.749 33 G HN 3.044 nan 8.290 nan 0.000 0.512 34 G N -2.267 106.526 108.800 -0.012 0.000 2.168 34 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.257 34 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.257 34 G C 0.288 175.182 174.900 -0.011 0.000 0.997 34 G CA 0.858 45.956 45.100 -0.004 0.000 0.708 34 G HN 1.408 nan 8.290 nan 0.000 0.520 35 L N -0.019 121.194 121.223 -0.016 0.000 2.334 35 L HA 0.655 4.994 4.340 -0.001 0.000 0.275 35 L C 0.405 177.266 176.870 -0.014 0.000 1.036 35 L CA -0.385 54.447 54.840 -0.014 0.000 0.807 35 L CB 1.743 43.796 42.059 -0.011 0.000 1.231 35 L HN 0.228 nan 8.230 nan 0.000 0.438 36 Q N 0.942 120.735 119.800 -0.012 0.000 2.377 36 Q HA 0.687 5.027 4.340 -0.001 0.000 0.271 36 Q C -0.683 175.334 176.000 0.028 0.000 1.077 36 Q CA -0.565 55.236 55.803 -0.004 0.000 0.820 36 Q CB 2.403 31.112 28.738 -0.047 0.000 1.347 36 Q HN 0.838 nan 8.270 nan 0.000 0.444 37 G N 0.359 109.195 108.800 0.060 0.000 3.105 37 G HA2 0.709 4.668 3.960 -0.001 0.000 0.277 37 G HA3 0.709 4.668 3.960 -0.001 0.000 0.277 37 G C -1.233 173.738 174.900 0.118 0.000 1.375 37 G CA -0.349 44.794 45.100 0.072 0.000 0.962 37 G HN 0.471 nan 8.290 nan 0.000 0.541 38 T N -0.141 114.433 114.554 0.034 0.000 2.893 38 T HA 0.660 5.010 4.350 -0.001 0.000 0.293 38 T C -1.273 173.316 174.700 -0.186 0.000 1.027 38 T CA -0.332 61.713 62.100 -0.092 0.000 0.988 38 T CB 1.916 70.698 68.868 -0.144 0.000 1.043 38 T HN 0.295 nan 8.240 nan 0.000 0.461 39 L N 1.833 122.886 121.223 -0.284 0.000 2.376 39 L HA 0.567 4.906 4.340 -0.001 0.000 0.258 39 L C -1.218 175.415 176.870 -0.394 0.000 1.013 39 L CA -0.723 53.988 54.840 -0.215 0.000 0.822 39 L CB 2.033 44.061 42.059 -0.052 0.000 1.388 39 L HN 0.761 nan 8.230 nan 0.000 0.413 40 H N -0.027 119.177 119.070 0.224 0.000 2.887 40 H HA 0.482 5.038 4.556 -0.001 0.000 0.300 40 H C -0.921 174.416 175.328 0.015 0.000 1.038 40 H CA -0.424 55.639 56.048 0.025 0.000 1.352 40 H CB 1.146 30.861 29.762 -0.078 0.000 1.473 40 H HN 0.422 nan 8.280 nan 0.000 0.503 41 C N 2.996 122.350 119.300 0.090 0.000 2.388 41 C HA 0.239 4.698 4.460 -0.001 0.000 0.362 41 C C -0.212 174.756 174.990 -0.037 0.000 1.266 41 C CA -0.636 58.446 59.018 0.107 0.000 2.028 41 C CB -0.622 27.236 27.740 0.198 0.000 2.440 41 C HN 0.763 nan 8.230 nan 0.000 0.547 42 Y N 1.875 122.156 120.300 -0.031 0.000 2.804 42 Y HA 0.282 4.831 4.550 -0.002 0.000 0.330 42 Y C 0.759 176.661 175.900 0.002 0.000 1.092 42 Y CA -0.157 57.948 58.100 0.007 0.000 1.315 42 Y CB -0.211 38.247 38.460 -0.003 0.000 1.188 42 Y HN 0.637 nan 8.280 nan 0.000 0.512 43 E N 2.984 123.188 120.200 0.007 0.000 2.259 43 E HA 0.166 4.515 4.350 -0.001 0.000 0.281 43 E C -0.149 176.158 176.600 -0.488 0.000 1.037 43 E CA -0.510 55.801 56.400 -0.149 0.000 0.854 43 E CB 1.520 31.172 29.700 -0.080 0.000 1.051 43 E HN 0.566 nan 8.360 nan 0.000 0.409 44 I N 4.629 124.682 120.570 -0.862 0.000 2.813 44 I HA 0.023 4.192 4.170 -0.001 0.000 0.287 44 I C -2.098 173.636 176.117 -0.638 0.000 1.196 44 I CA -1.698 58.757 61.300 -1.409 0.000 1.421 44 I CB 0.681 37.698 38.000 -1.638 0.000 1.365 44 I HN 0.337 nan 8.210 nan 0.000 0.591 45 P HA -0.038 nan 4.420 nan 0.000 0.270 45 P C 0.476 177.828 177.300 0.087 0.000 1.221 45 P CA 0.075 63.117 63.100 -0.098 0.000 0.788 45 P CB 0.492 32.170 31.700 -0.035 0.000 0.904 46 L N -0.362 120.932 121.223 0.117 0.000 2.131 46 L HA 0.037 4.377 4.340 -0.001 0.000 0.206 46 L C 1.189 178.253 176.870 0.323 0.000 1.087 46 L CA 1.259 56.218 54.840 0.197 0.000 0.767 46 L CB -0.364 41.768 42.059 0.122 0.000 0.917 46 L HN 0.417 nan 8.230 nan 0.000 0.441 47 A N -1.020 121.947 122.820 0.244 0.000 2.485 47 A HA 0.772 5.091 4.320 -0.001 0.000 0.292 47 A C -0.625 176.804 177.584 -0.260 0.000 1.147 47 A CA -0.260 51.897 52.037 0.200 0.000 0.750 47 A CB 0.799 19.848 19.000 0.083 0.000 1.331 47 A HN 0.037 nan 8.150 nan 0.000 0.419 48 A N 1.302 123.776 122.820 -0.578 0.000 2.445 48 A HA 0.577 4.896 4.320 -0.001 0.000 0.242 48 A C -1.982 175.384 177.584 -0.363 0.000 1.075 48 A CA -0.702 50.809 52.037 -0.876 0.000 0.777 48 A CB -0.800 17.914 19.000 -0.477 0.000 1.013 48 A HN 0.615 nan 8.150 nan 0.000 0.493 49 P HA 0.352 nan 4.420 nan 0.000 0.284 49 P C -0.569 176.518 177.300 -0.355 0.000 1.253 49 P CA -0.153 62.744 63.100 -0.339 0.000 0.800 49 P CB 0.499 32.133 31.700 -0.110 0.000 0.961 50 Y N 1.326 121.682 120.300 0.094 0.000 2.262 50 Y HA 0.357 4.906 4.550 -0.001 0.000 0.295 50 Y C 1.835 177.803 175.900 0.114 0.000 1.121 50 Y CA 1.330 59.434 58.100 0.007 0.000 1.144 50 Y CB -0.538 37.916 38.460 -0.010 0.000 1.043 50 Y HN 0.614 nan 8.280 nan 0.000 0.528 51 G N -1.286 107.755 108.800 0.402 0.000 2.427 51 G HA2 0.375 4.335 3.960 -0.001 0.000 0.306 51 G HA3 0.375 4.335 3.960 -0.001 0.000 0.306 51 G C -1.909 173.247 174.900 0.426 0.000 1.280 51 G CA -0.738 44.646 45.100 0.474 0.000 0.837 51 G HN -0.199 nan 8.290 nan 0.000 0.482 52 V N 1.490 121.632 119.914 0.380 0.000 2.356 52 V HA 0.525 4.644 4.120 -0.001 0.000 0.258 52 V C 1.450 177.628 176.094 0.141 0.000 1.065 52 V CA 0.998 63.424 62.300 0.210 0.000 0.935 52 V CB -0.111 31.791 31.823 0.132 0.000 1.061 52 V HN 2.437 nan 8.190 nan 0.000 0.484 53 G N 4.106 112.941 108.800 0.057 0.000 2.141 53 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.242 53 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.242 53 G C -0.246 174.583 174.900 -0.118 0.000 0.982 53 G CA -0.262 44.737 45.100 -0.167 0.000 0.662 53 G HN 0.522 nan 8.290 nan 0.000 0.527 54 F N 0.804 120.944 119.950 0.316 0.000 2.450 54 F HA 0.766 5.292 4.527 -0.001 0.000 0.332 54 F C 0.544 176.590 175.800 0.409 0.000 1.093 54 F CA 0.015 58.250 58.000 0.392 0.000 1.003 54 F CB 2.233 41.449 39.000 0.361 0.000 1.151 54 F HN 0.394 nan 8.300 nan 0.000 0.474 55 A N 2.698 125.869 122.820 0.585 0.000 2.594 55 A HA 0.616 4.935 4.320 -0.001 0.000 0.291 55 A C -1.564 176.201 177.584 0.302 0.000 1.105 55 A CA -0.928 51.387 52.037 0.464 0.000 0.694 55 A CB 1.922 21.119 19.000 0.328 0.000 1.291 55 A HN 0.654 nan 8.150 nan 0.000 0.410 56 K N 1.215 121.699 120.400 0.140 0.000 2.334 56 K HA 0.204 4.524 4.320 -0.001 0.000 0.265 56 K C -0.143 176.439 176.600 -0.031 0.000 1.039 56 K CA -0.478 55.761 56.287 -0.081 0.000 0.920 56 K CB 0.405 32.783 32.500 -0.203 0.000 1.160 56 K HN 0.721 nan 8.250 nan 0.000 0.451 57 N N 2.645 121.310 118.700 -0.059 0.000 2.353 57 N HA 0.059 4.798 4.740 -0.001 0.000 0.185 57 N C 0.229 175.686 175.510 -0.088 0.000 1.098 57 N CA -0.131 52.903 53.050 -0.028 0.000 0.872 57 N CB 0.856 39.354 38.487 0.018 0.000 0.970 57 N HN 0.504 nan 8.380 nan 0.000 0.467 58 G N -0.399 108.283 108.800 -0.198 0.000 2.601 58 G HA2 0.395 4.355 3.960 -0.001 0.000 0.291 58 G HA3 0.395 4.355 3.960 -0.001 0.000 0.291 58 G C -2.469 172.245 174.900 -0.311 0.000 1.456 58 G CA -1.016 43.962 45.100 -0.204 0.000 0.804 58 G HN -0.271 nan 8.290 nan 0.000 0.499 59 P HA -0.164 nan 4.420 nan 0.000 0.219 59 P C 1.441 178.553 177.300 -0.314 0.000 1.161 59 P CA 2.799 65.792 63.100 -0.179 0.000 0.909 59 P CB 0.102 31.740 31.700 -0.104 0.000 0.793 60 T N -4.968 109.335 114.554 -0.419 0.000 3.374 60 T HA 0.410 4.759 4.350 -0.001 0.000 0.267 60 T C 0.182 174.306 174.700 -0.960 0.000 0.996 60 T CA -0.592 61.136 62.100 -0.620 0.000 0.977 60 T CB 0.011 68.771 68.868 -0.180 0.000 1.149 60 T HN -0.209 nan 8.240 nan 0.000 0.517 61 R N 0.907 120.717 120.500 -1.151 0.000 2.628 61 R HA 0.638 4.977 4.340 -0.001 0.000 0.288 61 R C -1.328 174.480 176.300 -0.820 0.000 0.980 61 R CA -0.902 54.770 56.100 -0.713 0.000 0.891 61 R CB 1.414 31.540 30.300 -0.289 0.000 1.188 61 R HN 0.423 nan 8.270 nan 0.000 0.450 62 W N 1.231 122.648 121.300 0.195 0.000 3.032 62 W HA 0.511 5.170 4.660 -0.001 0.000 0.341 62 W C -0.451 176.262 176.519 0.323 0.000 1.202 62 W CA -0.555 56.914 57.345 0.207 0.000 1.132 62 W CB 1.877 31.463 29.460 0.210 0.000 1.465 62 W HN 0.276 nan 8.180 nan 0.000 0.576 63 Q N 0.579 120.739 119.800 0.599 0.000 2.345 63 Q HA 0.292 4.631 4.340 -0.001 0.000 0.275 63 Q C -1.813 174.517 176.000 0.550 0.000 1.063 63 Q CA -0.931 55.178 55.803 0.510 0.000 0.819 63 Q CB 3.646 32.571 28.738 0.312 0.000 1.356 63 Q HN 0.321 nan 8.270 nan 0.000 0.418 64 Y N 2.299 122.818 120.300 0.364 0.000 2.330 64 Y HA 0.440 4.989 4.550 -0.001 0.000 0.336 64 Y C -0.947 175.096 175.900 0.239 0.000 1.036 64 Y CA -0.454 57.739 58.100 0.155 0.000 1.125 64 Y CB 1.076 39.659 38.460 0.204 0.000 1.194 64 Y HN 0.385 nan 8.280 nan 0.000 0.469 65 K N 6.913 127.128 120.400 -0.309 0.000 2.443 65 K HA 0.555 4.874 4.320 -0.001 0.000 0.252 65 K C -1.535 174.873 176.600 -0.320 0.000 0.933 65 K CA -0.737 55.419 56.287 -0.218 0.000 0.792 65 K CB 1.193 33.618 32.500 -0.124 0.000 1.185 65 K HN 0.776 nan 8.250 nan 0.000 0.425 66 R N 2.316 122.745 120.500 -0.118 0.000 2.574 66 R HA 0.310 4.650 4.340 -0.001 0.000 0.288 66 R C -0.940 175.373 176.300 0.021 0.000 1.004 66 R CA -0.823 55.246 56.100 -0.051 0.000 0.895 66 R CB 2.244 32.595 30.300 0.086 0.000 1.191 66 R HN 0.674 nan 8.270 nan 0.000 0.444 67 T N 3.146 117.704 114.554 0.005 0.000 2.806 67 T HA 0.562 4.911 4.350 -0.001 0.000 0.290 67 T C 0.335 175.061 174.700 0.043 0.000 0.966 67 T CA -0.289 61.833 62.100 0.036 0.000 1.060 67 T CB 0.793 69.666 68.868 0.009 0.000 0.927 67 T HN 0.355 nan 8.240 nan 0.000 0.485 68 I N 3.353 123.967 120.570 0.073 0.000 2.534 68 I HA 0.289 4.458 4.170 -0.001 0.000 0.286 68 I C -0.465 175.679 176.117 0.045 0.000 1.094 68 I CA -0.697 60.619 61.300 0.027 0.000 1.055 68 I CB 1.570 39.537 38.000 -0.055 0.000 1.225 68 I HN 0.496 nan 8.210 nan 0.000 0.435 69 N N 5.073 123.789 118.700 0.027 0.000 2.740 69 N HA -0.232 4.507 4.740 -0.001 0.000 0.248 69 N C 0.116 175.647 175.510 0.034 0.000 1.062 69 N CA 1.130 54.196 53.050 0.027 0.000 0.704 69 N CB -0.925 37.579 38.487 0.029 0.000 0.968 69 N HN 0.775 nan 8.380 nan 0.000 0.547 70 Q N -3.836 115.982 119.800 0.030 0.000 2.493 70 Q HA -0.213 4.126 4.340 -0.001 0.000 0.260 70 Q C -0.570 175.445 176.000 0.026 0.000 0.905 70 Q CA 1.264 57.080 55.803 0.022 0.000 1.140 70 Q CB -1.310 27.436 28.738 0.014 0.000 1.435 70 Q HN 0.554 nan 8.270 nan 0.000 0.581 71 V N -2.202 117.747 119.914 0.057 0.000 2.623 71 V HA 0.692 4.811 4.120 -0.001 0.000 0.304 71 V C -0.015 176.133 176.094 0.090 0.000 1.054 71 V CA -0.656 61.671 62.300 0.045 0.000 0.882 71 V CB 2.021 33.877 31.823 0.055 0.000 1.002 71 V HN 0.050 nan 8.190 nan 0.000 0.424 72 V N 6.023 125.920 119.914 -0.029 0.000 2.686 72 V HA 0.498 4.617 4.120 -0.001 0.000 0.295 72 V C 0.233 176.199 176.094 -0.214 0.000 1.055 72 V CA -0.101 62.166 62.300 -0.056 0.000 1.050 72 V CB 0.434 32.199 31.823 -0.097 0.000 0.984 72 V HN 0.977 nan 8.190 nan 0.000 0.482 73 H N 3.947 122.831 119.070 -0.310 0.000 2.589 73 H HA 0.640 5.195 4.556 -0.001 0.000 0.351 73 H C -0.499 174.264 175.328 -0.941 0.000 1.074 73 H CA -0.723 54.930 56.048 -0.657 0.000 1.203 73 H CB 2.610 31.977 29.762 -0.660 0.000 1.558 73 H HN 0.610 nan 8.280 nan 0.000 0.522 74 R N 2.754 122.676 120.500 -0.964 0.000 2.686 74 R HA 0.341 4.680 4.340 -0.001 0.000 0.283 74 R C -1.369 174.567 176.300 -0.607 0.000 0.978 74 R CA -0.516 55.229 56.100 -0.591 0.000 0.897 74 R CB 2.205 32.359 30.300 -0.242 0.000 1.192 74 R HN 0.522 nan 8.270 nan 0.000 0.457 75 W N 0.888 122.284 121.300 0.161 0.000 3.098 75 W HA 0.426 5.085 4.660 -0.002 0.000 0.367 75 W C -0.287 176.377 176.519 0.242 0.000 1.163 75 W CA -1.496 55.956 57.345 0.179 0.000 1.113 75 W CB 1.087 30.639 29.460 0.154 0.000 1.501 75 W HN 0.768 nan 8.180 nan 0.000 0.598 76 G N 0.674 109.790 108.800 0.526 0.000 2.355 76 G HA2 0.263 4.222 3.960 -0.001 0.000 0.276 76 G HA3 0.263 4.222 3.960 -0.001 0.000 0.276 76 G C 0.913 176.145 174.900 0.553 0.000 1.198 76 G CA 0.072 45.461 45.100 0.482 0.000 0.876 76 G HN 0.452 nan 8.290 nan 0.000 0.478 77 S N 1.777 117.885 115.700 0.680 0.000 2.481 77 S HA -0.241 4.228 4.470 -0.001 0.000 0.253 77 S C 1.309 176.300 174.600 0.652 0.000 0.998 77 S CA 1.863 60.557 58.200 0.824 0.000 0.972 77 S CB -0.334 63.434 63.200 0.948 0.000 0.751 77 S HN 0.744 nan 8.310 nan 0.000 0.515 78 H N -0.024 119.369 119.070 0.539 0.000 2.986 78 H HA 0.232 4.787 4.556 -0.001 0.000 0.267 78 H C 2.204 177.681 175.328 0.249 0.000 1.072 78 H CA 0.742 57.038 56.048 0.413 0.000 1.202 78 H CB 0.354 30.318 29.762 0.338 0.000 1.535 78 H HN 0.623 nan 8.280 nan 0.000 0.522 79 T N -1.945 112.798 114.554 0.316 0.000 3.023 79 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 79 T C 2.038 176.596 174.700 -0.236 0.000 1.093 79 T CA 0.728 62.958 62.100 0.217 0.000 1.129 79 T CB -0.664 68.406 68.868 0.336 0.000 0.899 79 T HN 0.050 nan 8.240 nan 0.000 0.491 80 V N 3.082 122.672 119.914 -0.541 0.000 2.231 80 V HA -0.145 3.974 4.120 -0.001 0.000 0.250 80 V C -0.049 175.469 176.094 -0.960 0.000 1.058 80 V CA 2.261 64.000 62.300 -0.935 0.000 1.022 80 V CB -1.821 29.102 31.823 -1.500 0.000 0.640 80 V HN 0.398 nan 8.190 nan 0.000 0.445 81 P HA -0.162 nan 4.420 nan 0.000 0.219 81 P C 0.556 177.154 177.300 -1.170 0.000 1.144 81 P CA 1.535 63.933 63.100 -1.170 0.000 0.806 81 P CB -0.175 30.701 31.700 -1.373 0.000 0.771 82 F N -2.653 116.907 119.950 -0.651 0.000 2.893 82 F HA 0.229 4.755 4.527 -0.001 0.000 0.340 82 F C 1.148 176.466 175.800 -0.803 0.000 1.300 82 F CA -0.418 57.095 58.000 -0.812 0.000 1.227 82 F CB -0.181 38.009 39.000 -1.351 0.000 1.044 82 F HN -0.267 nan 8.300 nan 0.000 0.512 83 L N 0.227 121.163 121.223 -0.477 0.000 2.509 83 L HA 0.101 4.440 4.340 -0.001 0.000 0.222 83 L C 1.744 178.477 176.870 -0.229 0.000 1.123 83 L CA 0.885 55.504 54.840 -0.369 0.000 0.856 83 L CB -0.389 41.400 42.059 -0.449 0.000 0.985 83 L HN 0.307 nan 8.230 nan 0.000 0.456 84 L N -1.321 119.771 121.223 -0.217 0.000 2.463 84 L HA 0.155 4.494 4.340 -0.001 0.000 0.219 84 L C 1.163 177.982 176.870 -0.085 0.000 1.088 84 L CA 0.484 55.249 54.840 -0.126 0.000 0.849 84 L CB -0.408 41.580 42.059 -0.119 0.000 1.012 84 L HN 0.126 nan 8.230 nan 0.000 0.468 85 E N 0.662 120.785 120.200 -0.128 0.000 2.392 85 E HA 0.183 4.532 4.350 -0.001 0.000 0.259 85 E C -1.863 174.758 176.600 0.036 0.000 1.108 85 E CA -1.627 54.739 56.400 -0.058 0.000 0.916 85 E CB -0.243 29.373 29.700 -0.140 0.000 0.989 85 E HN 0.075 nan 8.360 nan 0.000 0.432 86 P HA 0.037 nan 4.420 nan 0.000 0.274 86 P C -0.247 177.281 177.300 0.379 0.000 1.264 86 P CA -0.016 63.202 63.100 0.195 0.000 0.795 86 P CB 0.331 32.122 31.700 0.152 0.000 1.064 87 D N -2.282 118.286 120.400 0.279 0.000 2.571 87 D HA 0.177 4.816 4.640 -0.001 0.000 0.239 87 D C -0.688 175.669 176.300 0.095 0.000 1.267 87 D CA -0.426 53.750 54.000 0.293 0.000 0.823 87 D CB -0.998 39.953 40.800 0.252 0.000 1.056 87 D HN 0.470 nan 8.370 nan 0.000 0.494 88 N N -0.603 118.138 118.700 0.068 0.000 2.647 88 N HA 0.325 5.064 4.740 -0.001 0.000 0.259 88 N C -2.114 173.402 175.510 0.009 0.000 1.098 88 N CA -0.956 52.095 53.050 0.001 0.000 0.984 88 N CB 1.294 39.787 38.487 0.011 0.000 1.683 88 N HN 0.020 nan 8.380 nan 0.000 0.501 89 I N 1.608 122.164 120.570 -0.023 0.000 2.439 89 I HA 0.515 4.684 4.170 -0.001 0.000 0.285 89 I C -0.476 175.633 176.117 -0.013 0.000 1.021 89 I CA 0.099 61.394 61.300 -0.008 0.000 1.091 89 I CB 0.868 38.858 38.000 -0.017 0.000 1.242 89 I HN 0.869 nan 8.210 nan 0.000 0.439 90 N N 5.259 123.958 118.700 -0.001 0.000 2.747 90 N HA -0.195 4.545 4.740 -0.001 0.000 0.249 90 N C 0.908 176.413 175.510 -0.008 0.000 1.107 90 N CA 0.688 53.736 53.050 -0.003 0.000 0.707 90 N CB -1.110 37.374 38.487 -0.005 0.000 1.054 90 N HN 1.286 nan 8.380 nan 0.000 0.555 91 G N -0.759 108.037 108.800 -0.006 0.000 2.179 91 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.260 91 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.260 91 G C 0.031 174.918 174.900 -0.021 0.000 0.977 91 G CA 0.754 45.849 45.100 -0.009 0.000 0.641 91 G HN 0.431 nan 8.290 nan 0.000 0.533 92 K N 1.783 122.162 120.400 -0.034 0.000 2.211 92 K HA 0.494 4.813 4.320 -0.001 0.000 0.275 92 K C 0.418 176.966 176.600 -0.086 0.000 1.024 92 K CA -0.131 56.122 56.287 -0.056 0.000 0.887 92 K CB 0.828 33.291 32.500 -0.062 0.000 1.084 92 K HN 0.161 nan 8.250 nan 0.000 0.463 93 T N 2.318 116.816 114.554 -0.094 0.000 2.928 93 T HA 0.034 4.383 4.350 -0.001 0.000 0.305 93 T C 0.266 174.810 174.700 -0.260 0.000 1.035 93 T CA -0.432 61.588 62.100 -0.133 0.000 1.145 93 T CB 0.005 68.811 68.868 -0.104 0.000 0.963 93 T HN 0.510 nan 8.240 nan 0.000 0.545 94 C N 3.362 122.409 119.300 -0.421 0.000 2.364 94 C HA 0.840 5.299 4.460 -0.001 0.000 0.356 94 C C 1.304 175.601 174.990 -1.156 0.000 1.201 94 C CA -0.701 57.811 59.018 -0.842 0.000 2.227 94 C CB 0.629 27.610 27.740 -1.264 0.000 2.387 94 C HN 1.134 nan 8.230 nan 0.000 0.546 95 T N -0.968 112.878 114.554 -1.180 0.000 2.669 95 T HA 0.778 5.127 4.350 -0.001 0.000 0.283 95 T C -0.780 173.503 174.700 -0.695 0.000 1.019 95 T CA -0.559 61.005 62.100 -0.894 0.000 1.039 95 T CB 1.391 70.031 68.868 -0.380 0.000 1.374 95 T HN 1.039 nan 8.240 nan 0.000 0.523 96 A N 1.018 123.757 122.820 -0.135 0.000 2.260 96 A HA 0.693 5.012 4.320 -0.001 0.000 0.308 96 A C 0.067 177.582 177.584 -0.114 0.000 1.254 96 A CA -0.620 51.461 52.037 0.072 0.000 0.874 96 A CB 0.227 19.433 19.000 0.343 0.000 1.153 96 A HN 0.734 nan 8.150 nan 0.000 0.527 97 S N 1.486 117.126 115.700 -0.100 0.000 2.451 97 S HA 0.356 4.825 4.470 -0.001 0.000 0.301 97 S C -0.435 174.159 174.600 -0.010 0.000 1.116 97 S CA -0.369 57.763 58.200 -0.113 0.000 1.093 97 S CB 0.463 63.605 63.200 -0.097 0.000 1.017 97 S HN 0.768 nan 8.310 nan 0.000 0.482 98 H N 2.056 121.094 119.070 -0.053 0.000 2.690 98 H HA 0.146 4.702 4.556 -0.002 0.000 0.314 98 H C 0.322 175.515 175.328 -0.225 0.000 1.069 98 H CA -0.613 55.395 56.048 -0.066 0.000 1.436 98 H CB 0.633 30.363 29.762 -0.052 0.000 1.462 98 H HN 0.324 nan 8.280 nan 0.000 0.511 99 L N 3.435 124.620 121.223 -0.063 0.000 2.509 99 L HA -0.048 4.291 4.340 -0.001 0.000 0.222 99 L C 1.908 178.529 176.870 -0.416 0.000 1.123 99 L CA 0.803 55.491 54.840 -0.253 0.000 0.856 99 L CB -0.075 41.912 42.059 -0.119 0.000 0.985 99 L HN 0.766 nan 8.230 nan 0.000 0.456 100 C N -3.661 115.454 119.300 -0.309 0.000 2.926 100 C HA 0.283 4.742 4.460 -0.001 0.000 0.272 100 C C 0.919 175.808 174.990 -0.167 0.000 1.249 100 C CA -0.431 58.429 59.018 -0.263 0.000 1.691 100 C CB -0.732 26.928 27.740 -0.133 0.000 1.983 100 C HN 0.583 nan 8.230 nan 0.000 0.615 101 H N 1.186 120.259 119.070 0.006 0.000 2.839 101 H HA -0.141 4.415 4.556 -0.001 0.000 0.298 101 H C -0.345 174.982 175.328 -0.001 0.000 1.224 101 H CA 1.550 57.608 56.048 0.016 0.000 1.144 101 H CB -2.075 27.659 29.762 -0.047 0.000 1.372 101 H HN 0.725 nan 8.280 nan 0.000 0.408 102 N N 0.734 119.441 118.700 0.011 0.000 2.573 102 N HA 0.139 4.878 4.740 -0.001 0.000 0.262 102 N C 1.076 176.530 175.510 -0.094 0.000 1.029 102 N CA 0.399 53.434 53.050 -0.024 0.000 0.882 102 N CB 0.978 39.437 38.487 -0.046 0.000 1.204 102 N HN 0.126 nan 8.380 nan 0.000 0.519 103 T N 2.095 116.776 114.554 0.210 0.000 2.607 103 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 103 T C 1.678 176.633 174.700 0.424 0.000 1.049 103 T CA 1.152 63.529 62.100 0.462 0.000 1.162 103 T CB -0.133 68.996 68.868 0.434 0.000 0.863 103 T HN 0.482 nan 8.240 nan 0.000 0.424 104 R N 0.267 120.948 120.500 0.302 0.000 2.170 104 R HA -0.018 4.321 4.340 -0.001 0.000 0.242 104 R C 1.639 177.919 176.300 -0.034 0.000 1.145 104 R CA 0.557 56.683 56.100 0.043 0.000 0.984 104 R CB -0.968 29.362 30.300 0.051 0.000 0.869 104 R HN 0.475 nan 8.270 nan 0.000 0.455 105 C N 0.598 119.889 119.300 -0.015 0.000 2.662 105 C HA 0.040 4.499 4.460 -0.001 0.000 0.420 105 C C 0.709 175.718 174.990 0.031 0.000 1.314 105 C CA -0.267 58.758 59.018 0.011 0.000 1.963 105 C CB -0.037 27.689 27.740 -0.024 0.000 2.686 105 C HN 0.477 nan 8.230 nan 0.000 0.609 106 H N 1.732 120.826 119.070 0.040 0.000 2.885 106 H HA 0.278 4.833 4.556 -0.001 0.000 0.254 106 H C 0.018 175.371 175.328 0.042 0.000 1.185 106 H CA -0.156 55.940 56.048 0.079 0.000 1.029 106 H CB -0.197 29.476 29.762 -0.149 0.000 1.743 106 H HN 0.691 nan 8.280 nan 0.000 0.632 107 N N 3.031 121.781 118.700 0.084 0.000 2.416 107 N HA -0.002 4.737 4.740 -0.001 0.000 0.265 107 N C -1.612 173.927 175.510 0.049 0.000 1.195 107 N CA -1.872 51.099 53.050 -0.132 0.000 0.943 107 N CB 1.218 39.558 38.487 -0.246 0.000 1.115 107 N HN 0.112 nan 8.380 nan 0.000 0.481 108 P HA -0.133 nan 4.420 nan 0.000 0.226 108 P C 1.189 178.568 177.300 0.133 0.000 1.146 108 P CA 0.927 64.120 63.100 0.155 0.000 0.773 108 P CB 0.368 32.127 31.700 0.099 0.000 0.772 109 L N -1.308 119.971 121.223 0.093 0.000 2.395 109 L HA -0.015 4.324 4.340 -0.001 0.000 0.218 109 L C 1.587 178.678 176.870 0.368 0.000 1.130 109 L CA 0.751 55.696 54.840 0.175 0.000 0.826 109 L CB -0.753 41.388 42.059 0.135 0.000 0.941 109 L HN 0.145 nan 8.230 nan 0.000 0.451 110 H N -0.331 118.818 119.070 0.132 0.000 2.490 110 H HA 0.437 4.993 4.556 -0.001 0.000 0.285 110 H C -0.399 175.042 175.328 0.187 0.000 1.127 110 H CA -0.329 55.789 56.048 0.118 0.000 0.993 110 H CB 0.492 30.305 29.762 0.085 0.000 1.653 110 H HN 0.153 nan 8.280 nan 0.000 0.557 111 L N 0.569 122.006 121.223 0.357 0.000 2.491 111 L HA 0.561 4.900 4.340 -0.001 0.000 0.254 111 L C -0.819 176.310 176.870 0.433 0.000 1.048 111 L CA -1.076 54.021 54.840 0.429 0.000 0.855 111 L CB 2.766 45.177 42.059 0.586 0.000 1.466 111 L HN 0.315 nan 8.230 nan 0.000 0.409 112 C N -2.415 117.079 119.300 0.323 0.000 3.303 112 C HA 0.374 4.833 4.460 -0.001 0.000 0.340 112 C C -1.618 173.132 174.990 -0.400 0.000 1.274 112 C CA -0.968 58.071 59.018 0.035 0.000 1.234 112 C CB 1.314 29.079 27.740 0.042 0.000 1.532 112 C HN 0.958 nan 8.230 nan 0.000 0.483 113 W N 3.160 123.917 121.300 -0.905 0.000 2.288 113 W HA 0.550 5.209 4.660 -0.001 0.000 0.325 113 W C -0.354 175.955 176.519 -0.349 0.000 1.019 113 W CA 0.075 56.944 57.345 -0.794 0.000 1.403 113 W CB 0.851 29.809 29.460 -0.838 0.000 1.226 113 W HN 0.990 nan 8.180 nan 0.000 0.391 114 E N 2.160 122.122 120.200 -0.398 0.000 2.433 114 E HA 0.368 4.717 4.350 -0.001 0.000 0.278 114 E C -0.512 175.879 176.600 -0.348 0.000 0.976 114 E CA -0.840 55.383 56.400 -0.294 0.000 0.793 114 E CB 1.265 30.866 29.700 -0.164 0.000 1.311 114 E HN 0.167 nan 8.360 nan 0.000 0.460 115 S N 0.030 115.588 115.700 -0.236 0.000 2.580 115 S HA 0.157 4.626 4.470 -0.001 0.000 0.261 115 S C 1.196 175.697 174.600 -0.166 0.000 1.366 115 S CA 0.072 58.152 58.200 -0.199 0.000 0.996 115 S CB 0.931 64.061 63.200 -0.116 0.000 0.902 115 S HN 0.804 nan 8.310 nan 0.000 0.566 116 A N 0.501 123.240 122.820 -0.136 0.000 2.015 116 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 116 A C 1.804 179.362 177.584 -0.042 0.000 1.163 116 A CA 1.423 53.403 52.037 -0.097 0.000 0.646 116 A CB -0.852 18.100 19.000 -0.080 0.000 0.806 116 A HN 0.855 nan 8.150 nan 0.000 0.448 117 D N 0.082 120.465 120.400 -0.028 0.000 2.120 117 D HA -0.080 4.559 4.640 -0.001 0.000 0.202 117 D C 1.326 177.653 176.300 0.045 0.000 0.972 117 D CA 1.139 55.148 54.000 0.015 0.000 0.837 117 D CB -0.326 40.480 40.800 0.009 0.000 0.989 117 D HN 0.294 nan 8.370 nan 0.000 0.469 118 D N 0.346 120.759 120.400 0.022 0.000 2.116 118 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 118 D C 1.741 178.059 176.300 0.029 0.000 0.998 118 D CA 0.763 54.794 54.000 0.051 0.000 0.836 118 D CB -0.453 40.349 40.800 0.005 0.000 0.951 118 D HN 0.107 nan 8.370 nan 0.000 0.449 119 N N 1.162 119.846 118.700 -0.027 0.000 2.036 119 N HA -0.194 4.545 4.740 -0.001 0.000 0.195 119 N C 1.480 177.009 175.510 0.031 0.000 1.037 119 N CA 1.419 54.447 53.050 -0.036 0.000 0.855 119 N CB -0.122 38.319 38.487 -0.076 0.000 1.033 119 N HN 0.107 nan 8.380 nan 0.000 0.423 120 K N -0.527 119.910 120.400 0.062 0.000 2.063 120 K HA -0.061 4.259 4.320 -0.001 0.000 0.208 120 K C 2.007 178.748 176.600 0.235 0.000 1.048 120 K CA 1.221 57.583 56.287 0.126 0.000 0.928 120 K CB -0.589 32.014 32.500 0.172 0.000 0.713 120 K HN 0.363 nan 8.250 nan 0.000 0.442 121 G N 1.086 110.047 108.800 0.268 0.000 2.469 121 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.220 121 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.220 121 G C 1.389 176.516 174.900 0.379 0.000 1.136 121 G CA 0.780 46.104 45.100 0.372 0.000 0.759 121 G HN 0.285 nan 8.290 nan 0.000 0.562 122 R N -0.007 120.648 120.500 0.258 0.000 2.170 122 R HA -0.089 4.251 4.340 -0.001 0.000 0.242 122 R C 2.297 178.694 176.300 0.161 0.000 1.145 122 R CA 1.019 57.256 56.100 0.228 0.000 0.984 122 R CB -0.217 30.124 30.300 0.068 0.000 0.869 122 R HN 0.238 nan 8.270 nan 0.000 0.455 123 N N -0.511 118.170 118.700 -0.031 0.000 2.258 123 N HA -0.191 4.548 4.740 -0.001 0.000 0.187 123 N C 0.396 175.576 175.510 -0.551 0.000 1.012 123 N CA 1.013 53.755 53.050 -0.513 0.000 0.870 123 N CB 0.049 37.949 38.487 -0.977 0.000 0.977 123 N HN 0.383 nan 8.380 nan 0.000 0.434 124 W N -0.597 120.755 121.300 0.086 0.000 2.846 124 W HA 0.318 4.977 4.660 -0.001 0.000 0.391 124 W C -0.061 176.582 176.519 0.207 0.000 1.011 124 W CA -1.145 56.277 57.345 0.129 0.000 1.832 124 W CB -0.673 28.834 29.460 0.079 0.000 1.151 124 W HN -0.139 nan 8.180 nan 0.000 0.582 125 C N 4.451 123.938 119.300 0.311 0.000 2.632 125 C HA 0.067 4.527 4.460 -0.001 0.000 0.415 125 C C 0.221 175.263 174.990 0.087 0.000 1.332 125 C CA -1.242 57.918 59.018 0.237 0.000 1.874 125 C CB 0.605 28.506 27.740 0.269 0.000 2.596 125 C HN 0.084 nan 8.230 nan 0.000 0.590 126 P HA 0.118 nan 4.420 nan 0.000 0.222 126 P C 0.537 177.611 177.300 -0.377 0.000 1.147 126 P CA 1.879 64.655 63.100 -0.539 0.000 0.790 126 P CB -0.067 31.458 31.700 -0.292 0.000 0.780 127 G N -0.227 108.494 108.800 -0.132 0.000 2.497 127 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.686 127 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.686 127 G C -2.534 172.344 174.900 -0.037 0.000 1.288 127 G CA -0.229 44.826 45.100 -0.075 0.000 0.899 127 G HN -0.157 nan 8.290 nan 0.000 0.608 128 P HA -0.033 nan 4.420 nan 0.000 0.223 128 P C 1.002 178.294 177.300 -0.012 0.000 1.151 128 P CA 1.028 64.128 63.100 -0.000 0.000 0.787 128 P CB 0.202 31.905 31.700 0.005 0.000 0.788 129 N N -0.812 117.870 118.700 -0.030 0.000 2.254 129 N HA 0.050 4.789 4.740 -0.001 0.000 0.190 129 N C 1.721 177.202 175.510 -0.048 0.000 1.107 129 N CA 0.442 53.474 53.050 -0.030 0.000 0.869 129 N CB 0.208 38.678 38.487 -0.027 0.000 0.983 129 N HN 0.124 nan 8.380 nan 0.000 0.487 130 G N -0.642 108.108 108.800 -0.082 0.000 2.662 130 G HA2 0.224 4.184 3.960 -0.001 0.000 0.212 130 G HA3 0.224 4.184 3.960 -0.001 0.000 0.212 130 G C 0.809 175.670 174.900 -0.065 0.000 1.141 130 G CA 0.637 45.666 45.100 -0.117 0.000 0.797 130 G HN 0.338 nan 8.290 nan 0.000 0.531 131 G N -1.382 107.393 108.800 -0.041 0.000 2.215 131 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.187 131 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.187 131 G C 0.316 175.210 174.900 -0.010 0.000 1.039 131 G CA -0.128 44.962 45.100 -0.016 0.000 0.771 131 G HN 0.814 nan 8.290 nan 0.000 0.507 132 C N 1.280 120.577 119.300 -0.006 0.000 2.597 132 C HA 0.429 4.888 4.460 -0.001 0.000 0.412 132 C C 2.056 177.048 174.990 0.002 0.000 1.348 132 C CA 1.123 60.150 59.018 0.015 0.000 1.769 132 C CB 0.294 28.078 27.740 0.072 0.000 2.641 132 C HN 1.446 nan 8.230 nan 0.000 0.612 133 V N 2.242 122.126 119.914 -0.049 0.000 3.346 133 V HA 0.345 4.464 4.120 -0.001 0.000 0.309 133 V C 0.644 176.720 176.094 -0.029 0.000 1.457 133 V CA -0.049 62.226 62.300 -0.043 0.000 1.069 133 V CB -1.587 30.198 31.823 -0.063 0.000 0.944 133 V HN 0.952 nan 8.190 nan 0.000 0.449 134 H N 1.003 120.088 119.070 0.026 0.000 3.001 134 H HA 0.458 5.014 4.556 -0.001 0.000 0.334 134 H C 1.705 177.047 175.328 0.023 0.000 1.034 134 H CA 0.658 56.722 56.048 0.026 0.000 1.420 134 H CB 1.795 31.574 29.762 0.029 0.000 1.405 134 H HN 0.419 nan 8.280 nan 0.000 0.593 135 A N 3.793 126.711 122.820 0.163 0.000 1.873 135 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 135 A C 1.021 178.659 177.584 0.090 0.000 1.193 135 A CA 1.346 53.441 52.037 0.097 0.000 0.629 135 A CB -0.180 18.867 19.000 0.078 0.000 0.826 135 A HN 0.430 nan 8.150 nan 0.000 0.447 136 V N 1.109 121.077 119.914 0.090 0.000 2.284 136 V HA 0.239 4.358 4.120 -0.001 0.000 0.260 136 V C 0.527 176.656 176.094 0.058 0.000 1.084 136 V CA -0.491 61.845 62.300 0.060 0.000 0.894 136 V CB 0.277 32.123 31.823 0.038 0.000 1.119 136 V HN 0.357 nan 8.190 nan 0.000 0.484 137 V N 5.576 125.533 119.914 0.071 0.000 3.103 137 V HA -0.144 3.975 4.120 -0.001 0.000 0.292 137 V C 0.797 176.910 176.094 0.033 0.000 1.269 137 V CA 0.605 62.947 62.300 0.071 0.000 1.370 137 V CB 0.541 32.395 31.823 0.053 0.000 0.945 137 V HN 0.986 nan 8.190 nan 0.000 0.521 138 C N 6.086 125.411 119.300 0.043 0.000 2.534 138 C HA 0.299 4.758 4.460 -0.001 0.000 0.385 138 C C 1.620 176.595 174.990 -0.025 0.000 1.264 138 C CA -0.504 58.511 59.018 -0.006 0.000 2.342 138 C CB 0.442 28.209 27.740 0.046 0.000 2.564 138 C HN 0.907 nan 8.230 nan 0.000 0.603 139 L N 1.375 122.553 121.223 -0.074 0.000 2.554 139 L HA 0.176 4.516 4.340 -0.001 0.000 0.225 139 L C 0.974 177.794 176.870 -0.085 0.000 1.104 139 L CA 0.640 55.423 54.840 -0.094 0.000 0.866 139 L CB -0.424 41.522 42.059 -0.189 0.000 1.047 139 L HN 0.790 nan 8.230 nan 0.000 0.468 140 R N -0.859 119.602 120.500 -0.065 0.000 2.716 140 R HA 0.291 4.630 4.340 -0.001 0.000 0.271 140 R C -1.008 175.295 176.300 0.006 0.000 1.028 140 R CA -0.789 55.291 56.100 -0.032 0.000 0.883 140 R CB 1.028 31.308 30.300 -0.033 0.000 1.250 140 R HN -0.151 nan 8.270 nan 0.000 0.465 141 Q N 1.382 121.177 119.800 -0.008 0.000 2.314 141 Q HA 0.280 4.619 4.340 -0.001 0.000 0.258 141 Q C 0.035 176.055 176.000 0.034 0.000 0.954 141 Q CA 0.024 55.810 55.803 -0.029 0.000 0.890 141 Q CB 1.083 29.740 28.738 -0.135 0.000 1.210 141 Q HN 0.809 nan 8.270 nan 0.000 0.410 142 G N 3.975 112.810 108.800 0.059 0.000 2.583 142 G HA2 0.007 3.966 3.960 -0.001 0.000 0.230 142 G HA3 0.007 3.966 3.960 -0.001 0.000 0.230 142 G C -1.956 172.882 174.900 -0.104 0.000 1.249 142 G CA -0.890 44.193 45.100 -0.029 0.000 0.857 142 G HN 0.691 nan 8.290 nan 0.000 0.569 143 P HA 0.094 nan 4.420 nan 0.000 0.249 143 P C 0.957 178.137 177.300 -0.200 0.000 1.229 143 P CA 0.075 63.048 63.100 -0.212 0.000 0.788 143 P CB 0.374 31.905 31.700 -0.283 0.000 1.072 144 L N -2.768 118.282 121.223 -0.289 0.000 2.858 144 L HA 0.278 4.617 4.340 -0.001 0.000 0.251 144 L C 0.415 177.285 176.870 -0.001 0.000 1.149 144 L CA -1.041 53.638 54.840 -0.268 0.000 0.955 144 L CB -1.091 40.508 42.059 -0.766 0.000 1.289 144 L HN -0.054 nan 8.230 nan 0.000 0.542 145 Y N 0.799 121.073 120.300 -0.044 0.000 2.597 145 Y HA 0.419 4.968 4.550 -0.001 0.000 0.336 145 Y C 0.806 176.758 175.900 0.086 0.000 1.216 145 Y CA 0.887 59.047 58.100 0.100 0.000 1.463 145 Y CB 0.330 38.829 38.460 0.065 0.000 1.303 145 Y HN 0.140 nan 8.280 nan 0.000 0.576 146 G N 4.624 113.032 108.800 -0.653 0.000 2.327 146 G HA2 0.160 4.119 3.960 -0.001 0.000 0.291 146 G HA3 0.160 4.119 3.960 -0.001 0.000 0.291 146 G C -2.437 172.254 174.900 -0.347 0.000 1.290 146 G CA -0.459 44.362 45.100 -0.464 0.000 0.857 146 G HN 0.480 nan 8.290 nan 0.000 0.520 147 P HA 0.375 nan 4.420 nan 0.000 0.239 147 P C 1.113 178.365 177.300 -0.080 0.000 1.188 147 P CA 1.672 64.695 63.100 -0.129 0.000 0.794 147 P CB 0.364 32.013 31.700 -0.086 0.000 0.937 148 G N 0.169 108.935 108.800 -0.056 0.000 2.728 148 G HA2 0.096 4.055 3.960 -0.001 0.000 0.294 148 G HA3 0.096 4.055 3.960 -0.001 0.000 0.294 148 G C -0.030 174.859 174.900 -0.019 0.000 1.342 148 G CA -0.379 44.707 45.100 -0.023 0.000 0.866 148 G HN 0.459 nan 8.290 nan 0.000 0.534 149 A N -0.429 122.386 122.820 -0.010 0.000 2.643 149 A HA 0.678 4.997 4.320 -0.001 0.000 0.295 149 A C 0.819 178.396 177.584 -0.013 0.000 1.065 149 A CA 1.114 53.145 52.037 -0.009 0.000 0.986 149 A CB -0.057 18.941 19.000 -0.002 0.000 1.212 149 A HN 1.669 nan 8.150 nan 0.000 0.516 150 T N 1.054 115.596 114.554 -0.020 0.000 2.800 150 T HA 0.113 4.462 4.350 -0.001 0.000 0.283 150 T C 1.750 176.438 174.700 -0.019 0.000 0.999 150 T CA 0.513 62.599 62.100 -0.024 0.000 1.176 150 T CB 0.791 69.640 68.868 -0.033 0.000 0.973 150 T HN 0.225 nan 8.240 nan 0.000 0.519 151 V N 2.414 122.318 119.914 -0.017 0.000 2.255 151 V HA 0.120 4.239 4.120 -0.001 0.000 0.243 151 V C 1.284 177.369 176.094 -0.015 0.000 1.038 151 V CA 1.516 63.808 62.300 -0.014 0.000 1.008 151 V CB -0.708 31.108 31.823 -0.012 0.000 0.645 151 V HN 1.023 nan 8.190 nan 0.000 0.449 152 A N -0.459 122.351 122.820 -0.018 0.000 2.371 152 A HA 0.773 5.092 4.320 -0.001 0.000 0.311 152 A C 0.106 177.676 177.584 -0.023 0.000 1.068 152 A CA 0.117 52.144 52.037 -0.018 0.000 0.744 152 A CB 1.318 20.308 19.000 -0.015 0.000 1.239 152 A HN 0.378 nan 8.150 nan 0.000 0.435 153 G N 0.848 109.635 108.800 -0.022 0.000 2.532 153 G HA2 0.667 4.626 3.960 -0.001 0.000 0.291 153 G HA3 0.667 4.626 3.960 -0.001 0.000 0.291 153 G C -2.341 172.542 174.900 -0.028 0.000 1.349 153 G CA -1.339 43.745 45.100 -0.027 0.000 1.038 153 G HN 0.624 nan 8.290 nan 0.000 0.518 154 P HA 0.221 nan 4.420 nan 0.000 0.271 154 P C -0.854 176.433 177.300 -0.021 0.000 1.216 154 P CA 0.116 63.194 63.100 -0.037 0.000 0.776 154 P CB 1.087 32.761 31.700 -0.043 0.000 0.881 155 Q N 0.969 120.759 119.800 -0.017 0.000 2.574 155 Q HA 0.314 4.653 4.340 -0.001 0.000 0.265 155 Q C -1.860 174.158 176.000 0.030 0.000 0.975 155 Q CA -0.920 54.888 55.803 0.008 0.000 0.923 155 Q CB 1.358 30.100 28.738 0.007 0.000 1.518 155 Q HN 0.596 nan 8.270 nan 0.000 0.401 156 Q N 1.827 121.669 119.800 0.069 0.000 2.394 156 Q HA 0.560 4.899 4.340 -0.001 0.000 0.273 156 Q C -0.460 175.598 176.000 0.097 0.000 1.089 156 Q CA -0.978 54.906 55.803 0.134 0.000 0.812 156 Q CB 2.475 31.369 28.738 0.259 0.000 1.353 156 Q HN 0.776 nan 8.270 nan 0.000 0.438 157 R N 1.826 122.387 120.500 0.101 0.000 2.066 157 R HA 0.080 4.419 4.340 -0.001 0.000 0.224 157 R C 1.396 177.718 176.300 0.036 0.000 1.122 157 R CA 1.164 57.300 56.100 0.060 0.000 0.974 157 R CB -0.369 29.968 30.300 0.062 0.000 0.871 157 R HN 0.804 nan 8.270 nan 0.000 0.435 158 G N 0.053 108.879 108.800 0.044 0.000 3.107 158 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.155 158 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.155 158 G C 0.414 175.250 174.900 -0.107 0.000 1.875 158 G CA 0.159 45.223 45.100 -0.060 0.000 1.004 158 G HN 0.259 nan 8.290 nan 0.000 0.480 159 S N -1.340 114.207 115.700 -0.254 0.000 2.883 159 S HA 0.162 4.631 4.470 -0.001 0.000 0.227 159 S C 0.816 175.235 174.600 -0.302 0.000 0.779 159 S CA -0.446 57.636 58.200 -0.198 0.000 1.232 159 S CB -0.158 62.925 63.200 -0.195 0.000 1.314 159 S HN 0.500 nan 8.310 nan 0.000 0.554 160 H N 0.088 118.969 119.070 -0.315 0.000 2.546 160 H HA 0.230 4.785 4.556 -0.001 0.000 0.277 160 H C -0.063 174.795 175.328 -0.782 0.000 1.004 160 H CA 0.860 56.528 56.048 -0.633 0.000 1.231 160 H CB 0.090 29.278 29.762 -0.957 0.000 1.382 160 H HN 0.399 nan 8.280 nan 0.000 0.580 161 F N -0.961 119.036 119.950 0.078 0.000 2.640 161 F HA 0.447 4.973 4.527 -0.001 0.000 0.324 161 F C 0.051 175.861 175.800 0.017 0.000 1.077 161 F CA -1.366 56.661 58.000 0.046 0.000 0.965 161 F CB 1.986 41.011 39.000 0.041 0.000 1.351 161 F HN -0.269 nan 8.300 nan 0.000 0.487 162 V N 0.578 120.635 119.914 0.239 0.000 3.114 162 V HA 0.765 4.884 4.120 -0.001 0.000 0.308 162 V C -1.232 174.916 176.094 0.091 0.000 1.168 162 V CA -0.698 61.674 62.300 0.120 0.000 1.015 162 V CB 1.949 33.816 31.823 0.075 0.000 1.050 162 V HN 0.605 nan 8.190 nan 0.000 0.433 163 V N 0.000 119.944 119.914 0.050 0.000 2.409 163 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 163 V CA 0.000 62.313 62.300 0.022 0.000 1.235 163 V CB 0.000 31.828 31.823 0.008 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556