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 1ipp_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG 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 0.000 177.525 177.584 -0.098 0.000 1.274 2 A CA 0.000 51.699 52.037 -0.564 0.000 0.836 2 A CB 0.000 18.785 19.000 -0.358 0.000 0.831 3 L N 0.444 121.644 121.223 -0.039 0.000 2.614 3 L HA 0.274 4.614 4.340 -0.000 0.000 0.185 3 L C 1.558 178.428 176.870 -0.000 0.000 1.098 3 L CA 2.130 56.979 54.840 0.015 0.000 0.852 3 L CB -0.901 41.179 42.059 0.036 0.000 1.213 3 L HN 0.840 nan 8.230 nan 0.000 0.491 4 T N -2.741 111.805 114.554 -0.013 0.000 2.868 4 T HA 0.098 4.448 4.350 -0.000 0.000 0.292 4 T C 1.010 175.690 174.700 -0.034 0.000 1.028 4 T CA -0.180 61.909 62.100 -0.017 0.000 1.059 4 T CB 0.931 69.790 68.868 -0.014 0.000 0.991 4 T HN 0.031 nan 8.240 nan 0.000 0.531 5 N N 0.843 119.523 118.700 -0.033 0.000 2.166 5 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 5 N C 2.150 177.626 175.510 -0.058 0.000 1.019 5 N CA 1.597 54.619 53.050 -0.048 0.000 0.856 5 N CB -0.594 37.870 38.487 -0.039 0.000 0.993 5 N HN 0.811 nan 8.380 nan 0.000 0.426 6 A N 0.408 123.202 122.820 -0.044 0.000 1.902 6 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 6 A C 2.018 179.571 177.584 -0.050 0.000 1.181 6 A CA 1.319 53.330 52.037 -0.044 0.000 0.623 6 A CB -0.529 18.453 19.000 -0.030 0.000 0.818 6 A HN 0.393 nan 8.150 nan 0.000 0.443 7 Q N -0.686 119.085 119.800 -0.049 0.000 2.119 7 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 7 Q C 1.941 177.891 176.000 -0.084 0.000 0.972 7 Q CA 1.145 56.915 55.803 -0.055 0.000 0.847 7 Q CB -0.253 28.452 28.738 -0.055 0.000 0.903 7 Q HN 0.605 nan 8.270 nan 0.000 0.433 8 I N 0.758 121.264 120.570 -0.107 0.000 2.233 8 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 8 I C 2.263 178.270 176.117 -0.183 0.000 1.093 8 I CA 1.263 62.460 61.300 -0.171 0.000 1.380 8 I CB -1.181 36.718 38.000 -0.169 0.000 1.067 8 I HN 0.249 nan 8.210 nan 0.000 0.413 9 L N 0.728 121.868 121.223 -0.137 0.000 2.127 9 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 9 L C 2.749 179.557 176.870 -0.103 0.000 1.089 9 L CA 1.358 56.122 54.840 -0.127 0.000 0.757 9 L CB -0.748 41.254 42.059 -0.095 0.000 0.899 9 L HN 0.204 nan 8.230 nan 0.000 0.434 10 A N -0.402 122.371 122.820 -0.079 0.000 1.930 10 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 10 A C 2.330 179.895 177.584 -0.032 0.000 1.175 10 A CA 1.361 53.371 52.037 -0.044 0.000 0.627 10 A CB -0.624 18.360 19.000 -0.027 0.000 0.815 10 A HN 0.181 nan 8.150 nan 0.000 0.443 11 V N 0.327 120.198 119.914 -0.070 0.000 2.358 11 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 11 V C 2.397 178.434 176.094 -0.095 0.000 1.047 11 V CA 1.962 64.225 62.300 -0.062 0.000 1.035 11 V CB -0.609 31.059 31.823 -0.259 0.000 0.658 11 V HN 0.569 nan 8.190 nan 0.000 0.452 12 I N -0.010 120.436 120.570 -0.206 0.000 2.252 12 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 12 I C 2.200 178.270 176.117 -0.078 0.000 1.102 12 I CA 1.388 62.544 61.300 -0.239 0.000 1.385 12 I CB -0.488 37.325 38.000 -0.313 0.000 1.064 12 I HN 0.303 nan 8.210 nan 0.000 0.414 13 D N 0.678 121.040 120.400 -0.063 0.000 2.144 13 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 13 D C 2.412 178.712 176.300 -0.000 0.000 0.978 13 D CA 1.787 55.766 54.000 -0.035 0.000 0.833 13 D CB -0.168 40.608 40.800 -0.040 0.000 0.961 13 D HN 0.348 nan 8.370 nan 0.000 0.470 14 S N -0.743 114.983 115.700 0.044 0.000 2.387 14 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 14 S C 2.021 176.674 174.600 0.089 0.000 1.026 14 S CA 0.422 58.678 58.200 0.094 0.000 0.972 14 S CB -0.891 62.411 63.200 0.169 0.000 0.814 14 S HN 0.469 nan 8.310 nan 0.000 0.477 15 W N 2.535 123.703 121.300 -0.219 0.000 2.378 15 W HA -0.003 4.657 4.660 -0.000 0.000 0.313 15 W C 2.158 178.476 176.519 -0.334 0.000 1.197 15 W CA 1.621 58.651 57.345 -0.525 0.000 1.304 15 W CB -0.246 28.761 29.460 -0.755 0.000 1.148 15 W HN 0.290 nan 8.180 nan 0.000 0.494 16 E N -0.137 120.100 120.200 0.062 0.000 2.118 16 E HA -0.316 4.034 4.350 -0.000 0.000 0.195 16 E C 1.948 178.381 176.600 -0.278 0.000 0.992 16 E CA 1.736 58.063 56.400 -0.123 0.000 0.804 16 E CB -0.321 29.367 29.700 -0.020 0.000 0.741 16 E HN 0.490 nan 8.360 nan 0.000 0.458 17 E N 0.148 120.241 120.200 -0.178 0.000 2.072 17 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 17 E C 2.144 178.624 176.600 -0.200 0.000 0.982 17 E CA 1.557 57.864 56.400 -0.155 0.000 0.803 17 E CB -0.001 29.655 29.700 -0.073 0.000 0.755 17 E HN 0.105 nan 8.360 nan 0.000 0.453 18 T N -0.924 113.501 114.554 -0.216 0.000 2.812 18 T HA -0.070 4.280 4.350 -0.000 0.000 0.264 18 T C 1.852 176.182 174.700 -0.617 0.000 1.042 18 T CA 1.345 63.325 62.100 -0.199 0.000 1.140 18 T CB -0.184 68.725 68.868 0.069 0.000 0.870 18 T HN 0.081 nan 8.240 nan 0.000 0.445 19 V N 1.380 120.653 119.914 -1.068 0.000 2.515 19 V HA 0.031 4.151 4.120 -0.000 0.000 0.250 19 V C 2.986 178.525 176.094 -0.924 0.000 1.058 19 V CA 1.743 62.946 62.300 -1.828 0.000 1.064 19 V CB -1.320 29.457 31.823 -1.743 0.000 0.675 19 V HN 0.662 nan 8.190 nan 0.000 0.461 20 G N -0.713 107.764 108.800 -0.538 0.000 2.498 20 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 20 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 20 G C 1.333 176.206 174.900 -0.044 0.000 1.119 20 G CA 0.552 45.512 45.100 -0.233 0.000 0.766 20 G HN 0.613 nan 8.290 nan 0.000 0.552 21 Q N -0.755 118.975 119.800 -0.118 0.000 2.282 21 Q HA 0.240 4.580 4.340 -0.000 0.000 0.206 21 Q C -0.246 175.821 176.000 0.111 0.000 0.878 21 Q CA -0.606 55.196 55.803 -0.002 0.000 0.944 21 Q CB 0.553 29.285 28.738 -0.009 0.000 1.100 21 Q HN 0.278 nan 8.270 nan 0.000 0.509 22 F N 2.289 122.183 119.950 -0.093 0.000 2.518 22 F HA 0.207 4.734 4.527 -0.000 0.000 0.359 22 F C -1.739 173.981 175.800 -0.133 0.000 1.118 22 F CA -3.333 54.579 58.000 -0.146 0.000 1.287 22 F CB -0.217 38.674 39.000 -0.182 0.000 1.132 22 F HN -0.125 nan 8.300 nan 0.000 0.587 23 P HA -0.001 nan 4.420 nan 0.000 0.264 23 P C -0.695 176.512 177.300 -0.154 0.000 1.183 23 P CA 0.132 63.190 63.100 -0.070 0.000 0.763 23 P CB 0.433 32.088 31.700 -0.076 0.000 0.807 24 V N 5.801 125.567 119.914 -0.247 0.000 2.318 24 V HA 0.196 4.316 4.120 -0.000 0.000 0.271 24 V C 0.342 176.299 176.094 -0.229 0.000 1.030 24 V CA -0.370 61.697 62.300 -0.388 0.000 0.844 24 V CB 0.360 31.846 31.823 -0.561 0.000 1.015 24 V HN 0.378 nan 8.190 nan 0.000 0.460 25 I N 3.960 124.404 120.570 -0.210 0.000 2.331 25 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 25 I C 0.737 176.615 176.117 -0.398 0.000 0.998 25 I CA 0.056 61.192 61.300 -0.272 0.000 1.267 25 I CB 1.540 39.370 38.000 -0.283 0.000 1.386 25 I HN 0.451 nan 8.210 nan 0.000 0.476 26 T N 6.453 120.797 114.554 -0.349 0.000 2.832 26 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 26 T C -0.251 174.126 174.700 -0.539 0.000 0.968 26 T CA -0.135 61.739 62.100 -0.377 0.000 1.107 26 T CB 0.153 68.919 68.868 -0.171 0.000 0.916 26 T HN 0.420 nan 8.240 nan 0.000 0.517 27 H N 1.228 120.135 119.070 -0.271 0.000 2.589 27 H HA 0.373 4.929 4.556 -0.000 0.000 0.351 27 H C -0.733 174.384 175.328 -0.352 0.000 1.074 27 H CA -0.828 55.107 56.048 -0.188 0.000 1.203 27 H CB 0.961 30.674 29.762 -0.082 0.000 1.558 27 H HN 0.638 nan 8.280 nan 0.000 0.522 28 H N 1.771 120.886 119.070 0.074 0.000 2.556 28 H HA 0.394 4.950 4.556 -0.000 0.000 0.310 28 H C -0.289 175.053 175.328 0.024 0.000 1.057 28 H CA -0.726 55.335 56.048 0.022 0.000 1.264 28 H CB 0.665 30.435 29.762 0.013 0.000 1.404 28 H HN 0.364 nan 8.280 nan 0.000 0.462 29 V N 1.378 121.328 119.914 0.060 0.000 3.046 29 V HA 0.680 4.800 4.120 -0.000 0.000 0.316 29 V C -2.658 173.450 176.094 0.023 0.000 1.104 29 V CA -2.949 59.370 62.300 0.031 0.000 1.006 29 V CB 2.450 34.270 31.823 -0.006 0.000 1.058 29 V HN 0.517 nan 8.190 nan 0.000 0.440 30 P HA 0.351 nan 4.420 nan 0.000 0.280 30 P C 0.146 177.434 177.300 -0.019 0.000 1.244 30 P CA -0.107 62.993 63.100 -0.000 0.000 0.784 30 P CB 1.542 33.241 31.700 -0.002 0.000 0.913 31 L N 1.467 122.676 121.223 -0.023 0.000 2.590 31 L HA 0.311 4.650 4.340 -0.000 0.000 0.227 31 L C 1.221 178.054 176.870 -0.062 0.000 1.099 31 L CA 0.494 55.315 54.840 -0.032 0.000 0.872 31 L CB -0.346 41.702 42.059 -0.017 0.000 1.088 31 L HN 0.705 nan 8.230 nan 0.000 0.479 32 G N -0.681 108.071 108.800 -0.080 0.000 2.663 32 G HA2 0.097 4.057 3.960 -0.000 0.000 0.686 32 G HA3 0.097 4.057 3.960 -0.000 0.000 0.686 32 G C 0.517 175.375 174.900 -0.069 0.000 1.288 32 G CA -0.446 44.577 45.100 -0.129 0.000 0.836 32 G HN 0.453 nan 8.290 nan 0.000 0.584 33 G N -1.039 107.723 108.800 -0.062 0.000 2.203 33 G HA2 0.347 4.307 3.960 -0.000 0.000 0.263 33 G HA3 0.347 4.307 3.960 -0.000 0.000 0.263 33 G C 2.135 177.031 174.900 -0.008 0.000 1.012 33 G CA 1.123 46.208 45.100 -0.024 0.000 0.749 33 G HN 3.111 nan 8.290 nan 0.000 0.512 34 G N -1.885 106.912 108.800 -0.006 0.000 2.155 34 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 34 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 34 G C 0.418 175.321 174.900 0.006 0.000 0.983 34 G CA 0.825 45.929 45.100 0.006 0.000 0.676 34 G HN 1.312 nan 8.290 nan 0.000 0.528 35 L N -0.707 120.515 121.223 -0.001 0.000 2.375 35 L HA 0.739 5.079 4.340 -0.000 0.000 0.268 35 L C 0.401 177.277 176.870 0.009 0.000 1.058 35 L CA -0.852 53.991 54.840 0.005 0.000 0.803 35 L CB 1.757 43.818 42.059 0.003 0.000 1.212 35 L HN 0.241 nan 8.230 nan 0.000 0.451 36 Q N -0.118 119.695 119.800 0.022 0.000 2.365 36 Q HA 0.684 5.024 4.340 -0.000 0.000 0.269 36 Q C -0.755 175.270 176.000 0.042 0.000 1.061 36 Q CA -0.407 55.418 55.803 0.037 0.000 0.816 36 Q CB 2.402 31.173 28.738 0.054 0.000 1.325 36 Q HN 0.734 nan 8.270 nan 0.000 0.446 37 G N 0.125 108.945 108.800 0.034 0.000 2.818 37 G HA2 0.626 4.586 3.960 -0.000 0.000 0.286 37 G HA3 0.626 4.586 3.960 -0.000 0.000 0.286 37 G C -1.485 173.396 174.900 -0.031 0.000 1.364 37 G CA -0.511 44.596 45.100 0.012 0.000 0.938 37 G HN 0.445 nan 8.290 nan 0.000 0.490 38 T N -0.207 114.291 114.554 -0.094 0.000 2.879 38 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 38 T C -1.320 173.206 174.700 -0.288 0.000 0.993 38 T CA -0.380 61.553 62.100 -0.279 0.000 0.975 38 T CB 0.928 69.591 68.868 -0.342 0.000 0.981 38 T HN 0.236 nan 8.240 nan 0.000 0.439 39 L N 4.157 125.176 121.223 -0.340 0.000 2.333 39 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 39 L C -0.528 176.130 176.870 -0.353 0.000 1.010 39 L CA -0.631 54.081 54.840 -0.213 0.000 0.818 39 L CB 1.693 43.657 42.059 -0.157 0.000 1.306 39 L HN 0.755 nan 8.230 nan 0.000 0.430 40 H N 0.172 119.406 119.070 0.273 0.000 2.718 40 H HA 0.456 5.012 4.556 -0.000 0.000 0.295 40 H C -0.810 174.644 175.328 0.209 0.000 1.051 40 H CA -0.435 55.688 56.048 0.125 0.000 1.260 40 H CB 0.919 30.712 29.762 0.052 0.000 1.403 40 H HN 0.484 nan 8.280 nan 0.000 0.488 41 C N 3.129 122.552 119.300 0.206 0.000 2.388 41 C HA 0.226 4.686 4.460 -0.000 0.000 0.362 41 C C -0.201 174.823 174.990 0.056 0.000 1.266 41 C CA -0.754 58.424 59.018 0.265 0.000 2.028 41 C CB -0.714 27.238 27.740 0.354 0.000 2.440 41 C HN 0.742 nan 8.230 nan 0.000 0.547 42 Y N 1.475 121.831 120.300 0.093 0.000 2.841 42 Y HA 0.301 4.851 4.550 -0.000 0.000 0.329 42 Y C 0.693 176.738 175.900 0.243 0.000 1.062 42 Y CA -0.280 57.885 58.100 0.108 0.000 1.281 42 Y CB -0.164 38.288 38.460 -0.013 0.000 1.147 42 Y HN 0.650 nan 8.280 nan 0.000 0.521 43 E N 3.000 123.319 120.200 0.198 0.000 2.259 43 E HA 0.202 4.552 4.350 -0.000 0.000 0.281 43 E C -0.255 176.154 176.600 -0.318 0.000 1.037 43 E CA -0.517 55.915 56.400 0.054 0.000 0.854 43 E CB 1.699 31.415 29.700 0.027 0.000 1.051 43 E HN 0.555 nan 8.360 nan 0.000 0.409 44 I N 4.520 124.695 120.570 -0.658 0.000 2.692 44 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 44 I C -2.157 173.552 176.117 -0.680 0.000 1.159 44 I CA -1.938 58.522 61.300 -1.400 0.000 1.423 44 I CB 0.812 37.847 38.000 -1.609 0.000 1.380 44 I HN 0.299 nan 8.210 nan 0.000 0.580 45 P HA 0.001 nan 4.420 nan 0.000 0.269 45 P C 0.383 177.715 177.300 0.053 0.000 1.217 45 P CA 0.034 63.011 63.100 -0.206 0.000 0.783 45 P CB 0.520 32.059 31.700 -0.268 0.000 0.898 46 L N -0.009 121.256 121.223 0.070 0.000 2.156 46 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 46 L C 1.199 178.231 176.870 0.271 0.000 1.095 46 L CA 1.241 56.193 54.840 0.188 0.000 0.770 46 L CB -0.475 41.644 42.059 0.100 0.000 0.914 46 L HN 0.397 nan 8.230 nan 0.000 0.439 47 A N -0.882 121.991 122.820 0.087 0.000 2.486 47 A HA 0.818 5.138 4.320 -0.000 0.000 0.289 47 A C -0.832 176.396 177.584 -0.594 0.000 1.176 47 A CA -0.246 51.778 52.037 -0.022 0.000 0.757 47 A CB 0.740 19.727 19.000 -0.022 0.000 1.337 47 A HN -0.004 nan 8.150 nan 0.000 0.423 48 A N 1.289 123.780 122.820 -0.548 0.000 2.371 48 A HA 0.649 4.969 4.320 -0.000 0.000 0.257 48 A C -1.820 175.542 177.584 -0.370 0.000 1.089 48 A CA -0.954 50.661 52.037 -0.704 0.000 0.794 48 A CB -0.722 18.146 19.000 -0.221 0.000 1.029 48 A HN 0.683 nan 8.150 nan 0.000 0.488 49 P HA 0.316 nan 4.420 nan 0.000 0.279 49 P C -0.723 176.289 177.300 -0.479 0.000 1.239 49 P CA -0.087 62.818 63.100 -0.325 0.000 0.789 49 P CB 0.537 32.174 31.700 -0.105 0.000 0.933 50 Y N 0.705 121.000 120.300 -0.008 0.000 2.476 50 Y HA 0.372 4.922 4.550 -0.000 0.000 0.283 50 Y C 1.624 177.443 175.900 -0.134 0.000 1.109 50 Y CA 0.987 58.992 58.100 -0.158 0.000 1.246 50 Y CB -0.015 38.374 38.460 -0.119 0.000 1.068 50 Y HN 0.723 nan 8.280 nan 0.000 0.552 51 G N -0.623 108.321 108.800 0.240 0.000 2.351 51 G HA2 0.056 4.016 3.960 -0.000 0.000 0.472 51 G HA3 0.056 4.016 3.960 -0.000 0.000 0.472 51 G C -1.272 173.920 174.900 0.485 0.000 1.570 51 G CA -1.150 44.157 45.100 0.346 0.000 0.921 51 G HN -0.103 nan 8.290 nan 0.000 0.674 52 V N 1.823 121.938 119.914 0.334 0.000 2.703 52 V HA 0.259 4.379 4.120 -0.000 0.000 0.300 52 V C 2.014 178.301 176.094 0.322 0.000 1.063 52 V CA 2.511 64.971 62.300 0.267 0.000 1.240 52 V CB 0.258 32.190 31.823 0.182 0.000 0.845 52 V HN 2.794 nan 8.190 nan 0.000 0.476 53 G N 4.285 113.186 108.800 0.168 0.000 2.176 53 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 53 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 53 G C -0.198 174.681 174.900 -0.035 0.000 0.979 53 G CA -0.051 45.005 45.100 -0.075 0.000 0.641 53 G HN 0.571 nan 8.290 nan 0.000 0.530 54 F N 1.296 121.432 119.950 0.310 0.000 2.443 54 F HA 0.762 5.289 4.527 -0.000 0.000 0.335 54 F C 0.512 176.483 175.800 0.283 0.000 1.104 54 F CA -0.088 58.109 58.000 0.328 0.000 1.013 54 F CB 2.228 41.403 39.000 0.292 0.000 1.136 54 F HN 0.384 nan 8.300 nan 0.000 0.470 55 A N 3.289 126.350 122.820 0.402 0.000 2.475 55 A HA 0.603 4.923 4.320 -0.000 0.000 0.301 55 A C -1.221 176.463 177.584 0.167 0.000 1.059 55 A CA -0.964 51.237 52.037 0.274 0.000 0.710 55 A CB 1.640 20.759 19.000 0.199 0.000 1.288 55 A HN 0.690 nan 8.150 nan 0.000 0.408 56 K N 0.980 121.390 120.400 0.016 0.000 2.248 56 K HA 0.212 4.532 4.320 -0.000 0.000 0.281 56 K C 0.353 176.907 176.600 -0.077 0.000 1.054 56 K CA 0.091 56.307 56.287 -0.117 0.000 0.903 56 K CB 0.280 32.668 32.500 -0.187 0.000 1.077 56 K HN 0.826 nan 8.250 nan 0.000 0.474 57 N N 1.985 120.603 118.700 -0.135 0.000 2.220 57 N HA 0.134 4.874 4.740 -0.000 0.000 0.195 57 N C 0.313 175.754 175.510 -0.116 0.000 1.123 57 N CA -0.597 52.406 53.050 -0.078 0.000 0.874 57 N CB 0.867 39.341 38.487 -0.023 0.000 0.995 57 N HN 0.453 nan 8.380 nan 0.000 0.498 58 G N -0.151 108.518 108.800 -0.219 0.000 2.645 58 G HA2 0.329 4.289 3.960 -0.000 0.000 0.292 58 G HA3 0.329 4.289 3.960 -0.000 0.000 0.292 58 G C -2.381 172.361 174.900 -0.264 0.000 1.415 58 G CA -1.089 43.896 45.100 -0.191 0.000 0.785 58 G HN -0.261 nan 8.290 nan 0.000 0.483 59 P HA -0.044 nan 4.420 nan 0.000 0.216 59 P C 1.180 178.332 177.300 -0.246 0.000 1.154 59 P CA 2.312 65.328 63.100 -0.141 0.000 0.865 59 P CB 0.185 31.841 31.700 -0.073 0.000 0.789 60 T N -4.049 110.277 114.554 -0.380 0.000 3.533 60 T HA 0.354 4.704 4.350 -0.000 0.000 0.275 60 T C 0.062 174.164 174.700 -0.997 0.000 1.000 60 T CA -0.622 61.114 62.100 -0.607 0.000 1.015 60 T CB 0.112 68.910 68.868 -0.116 0.000 1.153 60 T HN -0.178 nan 8.240 nan 0.000 0.504 61 R N 1.196 121.012 120.500 -1.140 0.000 2.561 61 R HA 0.569 4.909 4.340 -0.000 0.000 0.297 61 R C -1.248 174.513 176.300 -0.899 0.000 0.969 61 R CA -0.552 55.122 56.100 -0.709 0.000 0.879 61 R CB 1.723 31.853 30.300 -0.284 0.000 1.178 61 R HN 0.403 nan 8.270 nan 0.000 0.445 62 W N 1.387 122.768 121.300 0.136 0.000 2.975 62 W HA 0.490 5.150 4.660 -0.000 0.000 0.342 62 W C -0.242 176.417 176.519 0.232 0.000 1.168 62 W CA -0.636 56.787 57.345 0.131 0.000 1.141 62 W CB 1.853 31.397 29.460 0.140 0.000 1.445 62 W HN 0.291 nan 8.180 nan 0.000 0.560 63 Q N 0.538 120.614 119.800 0.461 0.000 2.397 63 Q HA 0.314 4.653 4.340 -0.000 0.000 0.275 63 Q C -1.823 174.407 176.000 0.383 0.000 1.090 63 Q CA -1.020 55.011 55.803 0.381 0.000 0.809 63 Q CB 3.621 32.488 28.738 0.214 0.000 1.362 63 Q HN 0.344 nan 8.270 nan 0.000 0.431 64 Y N 1.648 122.073 120.300 0.209 0.000 2.331 64 Y HA 0.417 4.967 4.550 -0.000 0.000 0.338 64 Y C -0.969 175.035 175.900 0.173 0.000 0.976 64 Y CA -0.549 57.561 58.100 0.016 0.000 1.137 64 Y CB 1.018 39.497 38.460 0.032 0.000 1.172 64 Y HN 0.433 nan 8.280 nan 0.000 0.478 65 K N 5.426 125.621 120.400 -0.342 0.000 2.156 65 K HA 0.663 4.983 4.320 -0.000 0.000 0.254 65 K C -1.110 175.260 176.600 -0.383 0.000 0.950 65 K CA -0.813 55.309 56.287 -0.275 0.000 0.849 65 K CB 0.799 33.207 32.500 -0.153 0.000 1.100 65 K HN 0.635 nan 8.250 nan 0.000 0.434 66 R N 1.999 122.408 120.500 -0.152 0.000 2.515 66 R HA 0.199 4.539 4.340 -0.000 0.000 0.278 66 R C -1.422 174.905 176.300 0.046 0.000 1.107 66 R CA -0.702 55.373 56.100 -0.042 0.000 0.945 66 R CB 2.037 32.401 30.300 0.108 0.000 1.219 66 R HN 0.652 nan 8.270 nan 0.000 0.434 67 T N 4.305 118.875 114.554 0.027 0.000 2.811 67 T HA 0.237 4.587 4.350 -0.000 0.000 0.309 67 T C 1.588 176.336 174.700 0.080 0.000 1.005 67 T CA -0.155 61.975 62.100 0.049 0.000 0.955 67 T CB 0.320 69.193 68.868 0.009 0.000 0.970 67 T HN 0.303 nan 8.240 nan 0.000 0.496 68 I N 3.371 124.028 120.570 0.145 0.000 2.244 68 I HA 0.076 4.246 4.170 -0.000 0.000 0.231 68 I C 1.269 177.430 176.117 0.075 0.000 1.065 68 I CA 1.143 62.507 61.300 0.107 0.000 1.358 68 I CB 0.000 38.057 38.000 0.095 0.000 1.130 68 I HN 0.496 nan 8.210 nan 0.000 0.411 69 N N 0.835 119.588 118.700 0.088 0.000 3.040 69 N HA 0.233 4.972 4.740 -0.000 0.000 0.305 69 N C -0.410 175.126 175.510 0.043 0.000 1.611 69 N CA 0.026 53.110 53.050 0.056 0.000 1.049 69 N CB 0.389 38.910 38.487 0.056 0.000 1.342 69 N HN 0.205 nan 8.380 nan 0.000 0.497 70 Q N -1.470 118.350 119.800 0.033 0.000 2.324 70 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 70 Q C -0.331 175.670 176.000 0.001 0.000 0.645 70 Q CA 0.921 56.733 55.803 0.014 0.000 1.377 70 Q CB -0.978 27.765 28.738 0.008 0.000 1.486 70 Q HN 0.402 nan 8.270 nan 0.000 0.796 71 V N -0.210 119.713 119.914 0.014 0.000 2.417 71 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 71 V C -0.180 175.870 176.094 -0.073 0.000 1.024 71 V CA -0.232 62.041 62.300 -0.046 0.000 0.861 71 V CB 1.762 33.547 31.823 -0.063 0.000 0.985 71 V HN 0.124 nan 8.190 nan 0.000 0.436 72 V N 7.903 127.726 119.914 -0.152 0.000 2.530 72 V HA 0.533 4.653 4.120 -0.000 0.000 0.282 72 V C -0.209 175.646 176.094 -0.398 0.000 1.048 72 V CA 0.146 62.344 62.300 -0.170 0.000 0.997 72 V CB 0.595 32.339 31.823 -0.131 0.000 0.987 72 V HN 0.998 nan 8.190 nan 0.000 0.477 73 H N 6.283 125.195 119.070 -0.263 0.000 2.573 73 H HA 0.655 5.211 4.556 -0.000 0.000 0.351 73 H C -0.552 174.256 175.328 -0.865 0.000 1.163 73 H CA -0.851 54.872 56.048 -0.541 0.000 1.205 73 H CB 2.067 31.542 29.762 -0.477 0.000 1.605 73 H HN 0.611 nan 8.280 nan 0.000 0.525 74 R N 1.598 121.473 120.500 -1.043 0.000 2.651 74 R HA 0.261 4.601 4.340 -0.000 0.000 0.278 74 R C -1.438 174.314 176.300 -0.914 0.000 1.010 74 R CA -0.618 55.008 56.100 -0.791 0.000 0.896 74 R CB 2.425 32.512 30.300 -0.354 0.000 1.211 74 R HN 0.595 nan 8.270 nan 0.000 0.456 75 W N 0.488 121.863 121.300 0.125 0.000 3.083 75 W HA 0.344 5.004 4.660 -0.000 0.000 0.333 75 W C 0.115 176.758 176.519 0.205 0.000 1.217 75 W CA -1.205 56.232 57.345 0.154 0.000 1.170 75 W CB 1.682 31.221 29.460 0.132 0.000 1.437 75 W HN 0.720 nan 8.180 nan 0.000 0.557 76 G N 0.823 109.894 108.800 0.451 0.000 2.380 76 G HA2 0.175 4.135 3.960 -0.000 0.000 0.242 76 G HA3 0.175 4.135 3.960 -0.000 0.000 0.242 76 G C 1.082 176.274 174.900 0.488 0.000 1.298 76 G CA 0.416 45.764 45.100 0.413 0.000 0.878 76 G HN 0.533 nan 8.290 nan 0.000 0.542 77 S N 1.707 117.737 115.700 0.550 0.000 2.407 77 S HA -0.257 4.213 4.470 -0.000 0.000 0.235 77 S C 1.649 176.654 174.600 0.675 0.000 1.036 77 S CA 2.009 60.642 58.200 0.722 0.000 1.013 77 S CB -0.492 63.286 63.200 0.962 0.000 0.820 77 S HN 0.744 nan 8.310 nan 0.000 0.476 78 H N 0.977 120.416 119.070 0.614 0.000 2.548 78 H HA 0.179 4.735 4.556 -0.000 0.000 0.265 78 H C 2.490 177.947 175.328 0.215 0.000 0.969 78 H CA 1.045 57.343 56.048 0.418 0.000 1.155 78 H CB -0.017 29.937 29.762 0.319 0.000 1.394 78 H HN 0.733 nan 8.280 nan 0.000 0.570 79 T N -1.960 112.769 114.554 0.291 0.000 2.896 79 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 79 T C 2.167 176.629 174.700 -0.397 0.000 1.050 79 T CA 0.794 62.971 62.100 0.129 0.000 1.140 79 T CB -0.782 68.287 68.868 0.336 0.000 0.877 79 T HN 0.105 nan 8.240 nan 0.000 0.457 80 V N 3.133 122.665 119.914 -0.638 0.000 2.313 80 V HA -0.166 3.954 4.120 -0.000 0.000 0.253 80 V C -0.089 175.314 176.094 -1.152 0.000 1.070 80 V CA 2.283 63.935 62.300 -1.080 0.000 1.057 80 V CB -1.750 29.193 31.823 -1.466 0.000 0.653 80 V HN 0.438 nan 8.190 nan 0.000 0.450 81 P HA -0.109 nan 4.420 nan 0.000 0.218 81 P C 1.059 177.637 177.300 -1.202 0.000 1.148 81 P CA 1.390 63.724 63.100 -1.276 0.000 0.822 81 P CB -0.107 30.688 31.700 -1.508 0.000 0.784 82 F N -2.585 116.879 119.950 -0.810 0.000 2.645 82 F HA 0.148 4.675 4.527 0.000 0.000 0.300 82 F C 1.543 176.842 175.800 -0.837 0.000 1.115 82 F CA -0.169 57.243 58.000 -0.979 0.000 1.355 82 F CB -0.898 37.003 39.000 -1.831 0.000 1.026 82 F HN -0.225 nan 8.300 nan 0.000 0.536 83 L N -0.212 120.673 121.223 -0.564 0.000 2.261 83 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 83 L C 1.852 178.579 176.870 -0.237 0.000 1.114 83 L CA 1.347 55.947 54.840 -0.400 0.000 0.777 83 L CB -0.648 41.103 42.059 -0.514 0.000 0.910 83 L HN 0.184 nan 8.230 nan 0.000 0.440 84 L N -1.463 119.621 121.223 -0.233 0.000 2.607 84 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 84 L C 0.903 177.726 176.870 -0.078 0.000 1.123 84 L CA 0.239 54.999 54.840 -0.134 0.000 0.890 84 L CB -0.376 41.602 42.059 -0.135 0.000 1.103 84 L HN 0.100 nan 8.230 nan 0.000 0.468 85 E N 0.161 120.304 120.200 -0.096 0.000 2.283 85 E HA 0.330 4.679 4.350 -0.000 0.000 0.267 85 E C -2.060 174.614 176.600 0.123 0.000 1.045 85 E CA -2.221 54.181 56.400 0.003 0.000 0.884 85 E CB 0.197 29.870 29.700 -0.044 0.000 1.106 85 E HN -0.068 nan 8.360 nan 0.000 0.408 86 P HA -0.014 nan 4.420 nan 0.000 0.268 86 P C 0.287 177.780 177.300 0.323 0.000 1.204 86 P CA 0.138 63.348 63.100 0.185 0.000 0.768 86 P CB 0.429 32.210 31.700 0.135 0.000 0.842 87 D N 1.602 122.162 120.400 0.266 0.000 2.340 87 D HA -0.061 4.579 4.640 -0.000 0.000 0.220 87 D C -0.062 176.298 176.300 0.099 0.000 1.039 87 D CA 0.384 54.569 54.000 0.309 0.000 0.866 87 D CB -0.175 40.796 40.800 0.285 0.000 0.913 87 D HN 0.409 nan 8.370 nan 0.000 0.523 88 N N -0.077 118.656 118.700 0.055 0.000 2.284 88 N HA 0.381 5.121 4.740 -0.000 0.000 0.289 88 N C -1.784 173.715 175.510 -0.019 0.000 1.179 88 N CA -0.822 52.218 53.050 -0.017 0.000 0.774 88 N CB 2.181 40.669 38.487 0.002 0.000 1.548 88 N HN -0.014 nan 8.380 nan 0.000 0.473 89 I N 0.934 121.473 120.570 -0.052 0.000 2.512 89 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 89 I C -0.438 175.660 176.117 -0.033 0.000 1.069 89 I CA -0.010 61.267 61.300 -0.039 0.000 1.056 89 I CB 0.408 38.369 38.000 -0.065 0.000 1.229 89 I HN 0.855 nan 8.210 nan 0.000 0.429 90 N N 5.325 124.016 118.700 -0.016 0.000 2.725 90 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 90 N C 0.899 176.399 175.510 -0.016 0.000 1.103 90 N CA 0.988 54.030 53.050 -0.014 0.000 0.707 90 N CB -1.045 37.432 38.487 -0.017 0.000 1.043 90 N HN 1.353 nan 8.380 nan 0.000 0.553 91 G N -1.127 107.665 108.800 -0.014 0.000 2.159 91 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.256 91 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.256 91 G C -0.145 174.741 174.900 -0.023 0.000 0.977 91 G CA 0.828 45.920 45.100 -0.013 0.000 0.652 91 G HN 0.493 nan 8.290 nan 0.000 0.531 92 K N 0.328 120.705 120.400 -0.039 0.000 2.259 92 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 92 K C -0.155 176.393 176.600 -0.087 0.000 0.942 92 K CA -0.706 55.547 56.287 -0.057 0.000 0.816 92 K CB 1.614 34.075 32.500 -0.064 0.000 1.155 92 K HN 0.027 nan 8.250 nan 0.000 0.428 93 T N 1.752 116.248 114.554 -0.097 0.000 2.853 93 T HA 0.031 4.381 4.350 -0.000 0.000 0.298 93 T C 0.221 174.746 174.700 -0.293 0.000 0.978 93 T CA -0.241 61.773 62.100 -0.143 0.000 1.152 93 T CB -0.148 68.662 68.868 -0.098 0.000 0.914 93 T HN 0.522 nan 8.240 nan 0.000 0.539 94 C N 3.679 122.705 119.300 -0.457 0.000 2.662 94 C HA 0.462 4.922 4.460 -0.000 0.000 0.420 94 C C 1.269 175.513 174.990 -1.243 0.000 1.314 94 C CA -0.332 58.093 59.018 -0.988 0.000 1.963 94 C CB -0.215 26.621 27.740 -1.506 0.000 2.686 94 C HN 0.835 nan 8.230 nan 0.000 0.609 95 T N 1.522 115.408 114.554 -1.114 0.000 2.893 95 T HA 0.603 4.953 4.350 -0.000 0.000 0.293 95 T C -0.367 174.094 174.700 -0.399 0.000 1.027 95 T CA -0.283 61.432 62.100 -0.643 0.000 0.988 95 T CB 1.140 69.840 68.868 -0.280 0.000 1.043 95 T HN 0.888 nan 8.240 nan 0.000 0.461 96 A N 2.960 125.814 122.820 0.057 0.000 2.438 96 A HA 0.505 4.825 4.320 -0.000 0.000 0.280 96 A C 0.519 178.144 177.584 0.069 0.000 1.160 96 A CA -0.083 52.121 52.037 0.278 0.000 0.821 96 A CB -0.184 19.116 19.000 0.499 0.000 1.101 96 A HN 0.630 nan 8.150 nan 0.000 0.515 97 S N 2.714 118.402 115.700 -0.020 0.000 2.422 97 S HA 0.384 4.854 4.470 -0.000 0.000 0.308 97 S C -0.430 174.104 174.600 -0.108 0.000 1.097 97 S CA -0.581 57.590 58.200 -0.050 0.000 1.099 97 S CB -0.098 63.050 63.200 -0.087 0.000 0.976 97 S HN 0.713 nan 8.310 nan 0.000 0.471 98 H N 5.170 124.160 119.070 -0.133 0.000 3.089 98 H HA 0.202 4.758 4.556 -0.000 0.000 0.262 98 H C 0.807 175.905 175.328 -0.383 0.000 1.160 98 H CA -0.432 55.503 56.048 -0.188 0.000 1.482 98 H CB 0.588 30.243 29.762 -0.179 0.000 1.511 98 H HN 0.426 nan 8.280 nan 0.000 0.483 99 L N 2.795 123.908 121.223 -0.184 0.000 2.275 99 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 99 L C 2.002 178.691 176.870 -0.300 0.000 1.119 99 L CA 1.070 55.757 54.840 -0.254 0.000 0.790 99 L CB -0.752 41.232 42.059 -0.124 0.000 0.919 99 L HN 0.785 nan 8.230 nan 0.000 0.443 100 C N -4.209 114.976 119.300 -0.192 0.000 2.780 100 C HA 0.266 4.726 4.460 -0.000 0.000 0.267 100 C C 1.294 176.268 174.990 -0.027 0.000 1.266 100 C CA -0.330 58.619 59.018 -0.115 0.000 1.709 100 C CB -1.286 26.434 27.740 -0.034 0.000 1.975 100 C HN 0.681 nan 8.230 nan 0.000 0.582 101 H N 0.777 119.874 119.070 0.045 0.000 2.820 101 H HA -0.162 4.394 4.556 -0.000 0.000 0.295 101 H C -0.161 175.077 175.328 -0.150 0.000 1.187 101 H CA 1.089 57.103 56.048 -0.056 0.000 1.144 101 H CB -1.837 27.873 29.762 -0.087 0.000 1.354 101 H HN 0.680 nan 8.280 nan 0.000 0.395 102 N N 0.314 118.951 118.700 -0.106 0.000 2.706 102 N HA 0.143 4.882 4.740 -0.000 0.000 0.240 102 N C 0.758 176.071 175.510 -0.328 0.000 1.039 102 N CA 0.242 53.222 53.050 -0.116 0.000 0.888 102 N CB 0.840 39.342 38.487 0.025 0.000 1.128 102 N HN 0.189 nan 8.380 nan 0.000 0.512 103 T N 1.905 116.245 114.554 -0.356 0.000 2.685 103 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 103 T C 1.622 176.469 174.700 0.245 0.000 1.034 103 T CA 1.417 63.370 62.100 -0.244 0.000 1.149 103 T CB -0.003 68.901 68.868 0.060 0.000 0.860 103 T HN 0.495 nan 8.240 nan 0.000 0.449 104 R N -0.231 120.416 120.500 0.244 0.000 2.189 104 R HA 0.090 4.430 4.340 -0.000 0.000 0.223 104 R C 1.360 177.782 176.300 0.203 0.000 1.092 104 R CA 0.060 56.230 56.100 0.117 0.000 0.989 104 R CB -0.502 29.836 30.300 0.063 0.000 0.876 104 R HN 0.356 nan 8.270 nan 0.000 0.457 105 C N 0.981 120.456 119.300 0.291 0.000 2.648 105 C HA 0.027 4.487 4.460 -0.000 0.000 0.419 105 C C 0.910 176.155 174.990 0.425 0.000 1.352 105 C CA -0.255 59.000 59.018 0.395 0.000 1.816 105 C CB -0.201 27.782 27.740 0.403 0.000 2.598 105 C HN 0.479 nan 8.230 nan 0.000 0.598 106 H N 1.897 121.194 119.070 0.379 0.000 2.784 106 H HA 0.249 4.806 4.556 0.000 0.000 0.273 106 H C 0.424 175.839 175.328 0.145 0.000 1.112 106 H CA -0.124 56.126 56.048 0.335 0.000 1.162 106 H CB -0.186 29.639 29.762 0.105 0.000 1.586 106 H HN 0.634 nan 8.280 nan 0.000 0.548 107 N N 3.477 122.270 118.700 0.156 0.000 2.429 107 N HA -0.038 4.702 4.740 -0.000 0.000 0.271 107 N C -1.545 173.945 175.510 -0.034 0.000 1.272 107 N CA -1.430 51.543 53.050 -0.127 0.000 0.921 107 N CB 1.018 39.352 38.487 -0.256 0.000 1.128 107 N HN 0.169 nan 8.380 nan 0.000 0.481 108 P HA -0.121 nan 4.420 nan 0.000 0.225 108 P C 1.094 178.384 177.300 -0.016 0.000 1.148 108 P CA 0.915 64.014 63.100 -0.002 0.000 0.779 108 P CB 0.326 31.994 31.700 -0.053 0.000 0.780 109 L N -1.328 119.861 121.223 -0.056 0.000 2.552 109 L HA -0.004 4.336 4.340 -0.000 0.000 0.227 109 L C 1.832 178.841 176.870 0.232 0.000 1.146 109 L CA 0.805 55.665 54.840 0.033 0.000 0.858 109 L CB -0.921 41.133 42.059 -0.008 0.000 0.969 109 L HN 0.166 nan 8.230 nan 0.000 0.451 110 H N -1.184 117.913 119.070 0.046 0.000 2.672 110 H HA 0.356 4.912 4.556 -0.000 0.000 0.277 110 H C -0.026 175.293 175.328 -0.015 0.000 1.074 110 H CA -0.417 55.652 56.048 0.034 0.000 1.173 110 H CB 0.933 30.741 29.762 0.077 0.000 1.558 110 H HN 0.153 nan 8.280 nan 0.000 0.539 111 L N 1.525 122.835 121.223 0.146 0.000 2.346 111 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 111 L C -0.194 176.872 176.870 0.326 0.000 1.007 111 L CA -1.015 53.915 54.840 0.151 0.000 0.818 111 L CB 2.069 44.268 42.059 0.232 0.000 1.284 111 L HN 0.248 nan 8.230 nan 0.000 0.424 112 C N -0.640 118.755 119.300 0.157 0.000 3.044 112 C HA 0.588 5.048 4.460 -0.000 0.000 0.315 112 C C -1.066 173.653 174.990 -0.451 0.000 1.320 112 C CA -0.900 58.105 59.018 -0.022 0.000 1.582 112 C CB 2.092 29.818 27.740 -0.024 0.000 2.039 112 C HN 0.984 nan 8.230 nan 0.000 0.466 113 W N 2.549 123.294 121.300 -0.925 0.000 2.424 113 W HA 0.578 5.238 4.660 0.000 0.000 0.318 113 W C -0.745 175.533 176.519 -0.402 0.000 1.016 113 W CA -0.154 56.636 57.345 -0.925 0.000 1.268 113 W CB 1.160 29.886 29.460 -1.223 0.000 1.297 113 W HN 1.056 nan 8.180 nan 0.000 0.428 114 E N 1.989 121.929 120.200 -0.433 0.000 2.447 114 E HA 0.319 4.668 4.350 -0.000 0.000 0.279 114 E C -0.870 175.531 176.600 -0.330 0.000 1.053 114 E CA -0.847 55.366 56.400 -0.312 0.000 0.840 114 E CB 1.101 30.708 29.700 -0.155 0.000 1.409 114 E HN 0.168 nan 8.360 nan 0.000 0.461 115 S N 0.244 115.819 115.700 -0.208 0.000 2.566 115 S HA 0.010 4.479 4.470 -0.000 0.000 0.280 115 S C 1.185 175.713 174.600 -0.120 0.000 1.343 115 S CA -0.629 57.474 58.200 -0.162 0.000 1.036 115 S CB 0.522 63.667 63.200 -0.093 0.000 0.866 115 S HN 0.630 nan 8.310 nan 0.000 0.526 116 L N 0.546 121.710 121.223 -0.098 0.000 2.127 116 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 116 L C 1.915 178.786 176.870 0.002 0.000 1.089 116 L CA 1.817 56.629 54.840 -0.047 0.000 0.757 116 L CB -0.676 41.364 42.059 -0.032 0.000 0.899 116 L HN 0.777 nan 8.230 nan 0.000 0.434 117 D N 0.019 120.418 120.400 -0.002 0.000 2.097 117 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 117 D C 1.746 178.083 176.300 0.062 0.000 0.989 117 D CA 1.273 55.289 54.000 0.026 0.000 0.827 117 D CB -0.059 40.744 40.800 0.005 0.000 0.966 117 D HN 0.318 nan 8.370 nan 0.000 0.456 118 D N 0.094 120.521 120.400 0.045 0.000 2.117 118 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 118 D C 1.784 178.132 176.300 0.080 0.000 0.982 118 D CA 0.532 54.586 54.000 0.089 0.000 0.828 118 D CB -0.449 40.381 40.800 0.049 0.000 0.967 118 D HN 0.091 nan 8.370 nan 0.000 0.464 119 N N 1.324 120.041 118.700 0.027 0.000 2.018 119 N HA -0.193 4.547 4.740 -0.000 0.000 0.196 119 N C 1.492 177.074 175.510 0.121 0.000 1.043 119 N CA 1.349 54.418 53.050 0.031 0.000 0.856 119 N CB -0.035 38.453 38.487 0.001 0.000 1.042 119 N HN 0.136 nan 8.380 nan 0.000 0.423 120 K N -0.390 120.104 120.400 0.156 0.000 2.009 120 K HA -0.078 4.241 4.320 -0.000 0.000 0.210 120 K C 2.097 178.964 176.600 0.445 0.000 1.049 120 K CA 1.340 57.790 56.287 0.272 0.000 0.929 120 K CB -0.659 31.997 32.500 0.260 0.000 0.714 120 K HN 0.331 nan 8.250 nan 0.000 0.440 121 G N 1.756 110.776 108.800 0.366 0.000 2.507 121 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 121 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 121 G C 1.303 176.489 174.900 0.477 0.000 1.119 121 G CA 0.795 46.149 45.100 0.424 0.000 0.751 121 G HN 0.311 nan 8.290 nan 0.000 0.574 122 R N 0.291 120.993 120.500 0.338 0.000 2.241 122 R HA -0.046 4.293 4.340 -0.000 0.000 0.224 122 R C 2.001 178.472 176.300 0.285 0.000 1.101 122 R CA 0.957 57.230 56.100 0.287 0.000 0.995 122 R CB -0.308 30.065 30.300 0.121 0.000 0.870 122 R HN 0.265 nan 8.270 nan 0.000 0.463 123 N N 0.132 118.907 118.700 0.124 0.000 2.223 123 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 123 N C 0.909 176.169 175.510 -0.416 0.000 1.016 123 N CA 1.028 53.787 53.050 -0.485 0.000 0.863 123 N CB -0.024 37.852 38.487 -1.019 0.000 0.983 123 N HN 0.432 nan 8.380 nan 0.000 0.429 124 W N -0.084 121.250 121.300 0.056 0.000 3.132 124 W HA 0.306 4.967 4.660 0.001 0.000 0.364 124 W C 0.246 176.891 176.519 0.210 0.000 1.129 124 W CA -1.119 56.293 57.345 0.112 0.000 1.815 124 W CB -0.490 29.013 29.460 0.072 0.000 1.099 124 W HN -0.107 nan 8.180 nan 0.000 0.605 125 C N 4.605 124.119 119.300 0.358 0.000 2.662 125 C HA 0.029 4.489 4.460 -0.000 0.000 0.420 125 C C 0.252 175.303 174.990 0.103 0.000 1.314 125 C CA -1.167 58.011 59.018 0.268 0.000 1.963 125 C CB 0.687 28.590 27.740 0.270 0.000 2.686 125 C HN 0.078 nan 8.230 nan 0.000 0.609 126 P HA 0.167 nan 4.420 nan 0.000 0.230 126 P C 0.560 177.654 177.300 -0.344 0.000 1.158 126 P CA 1.738 64.510 63.100 -0.546 0.000 0.769 126 P CB -0.128 31.385 31.700 -0.312 0.000 0.807 127 G N 0.839 109.573 108.800 -0.111 0.000 2.612 127 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 127 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 127 G C -2.257 172.628 174.900 -0.025 0.000 1.274 127 G CA -0.235 44.832 45.100 -0.056 0.000 0.849 127 G HN -0.128 nan 8.290 nan 0.000 0.595 128 P HA -0.113 nan 4.420 nan 0.000 0.220 128 P C 0.804 178.100 177.300 -0.007 0.000 1.144 128 P CA 1.485 64.587 63.100 0.003 0.000 0.800 128 P CB 0.040 31.741 31.700 0.002 0.000 0.772 129 N N -1.327 117.358 118.700 -0.024 0.000 2.235 129 N HA 0.132 4.872 4.740 -0.000 0.000 0.231 129 N C 1.114 176.600 175.510 -0.040 0.000 1.177 129 N CA 0.238 53.274 53.050 -0.024 0.000 0.874 129 N CB 0.905 39.381 38.487 -0.019 0.000 1.097 129 N HN 0.190 nan 8.380 nan 0.000 0.518 130 G N -0.595 108.167 108.800 -0.063 0.000 3.979 130 G HA2 0.395 4.355 3.960 -0.000 0.000 0.287 130 G HA3 0.395 4.355 3.960 -0.000 0.000 0.287 130 G C 0.818 175.684 174.900 -0.058 0.000 1.011 130 G CA 0.191 45.238 45.100 -0.087 0.000 0.818 130 G HN 0.250 nan 8.290 nan 0.000 0.470 131 G N -0.842 107.942 108.800 -0.026 0.000 2.227 131 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.168 131 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.168 131 G C 0.653 175.557 174.900 0.007 0.000 1.006 131 G CA -0.003 45.095 45.100 -0.004 0.000 0.684 131 G HN 1.086 nan 8.290 nan 0.000 0.489 132 C N 2.212 121.522 119.300 0.016 0.000 2.298 132 C HA 0.364 4.824 4.460 -0.000 0.000 0.395 132 C C 2.093 177.103 174.990 0.033 0.000 1.526 132 C CA 1.061 60.112 59.018 0.055 0.000 1.458 132 C CB -0.539 27.254 27.740 0.090 0.000 2.506 132 C HN 1.359 nan 8.230 nan 0.000 0.604 133 V N 2.956 122.861 119.914 -0.015 0.000 3.319 133 V HA 0.313 4.433 4.120 -0.000 0.000 0.317 133 V C 0.689 176.750 176.094 -0.055 0.000 1.411 133 V CA -0.077 62.199 62.300 -0.041 0.000 1.112 133 V CB -1.454 30.330 31.823 -0.065 0.000 1.031 133 V HN 0.920 nan 8.190 nan 0.000 0.448 134 H N 1.175 120.259 119.070 0.023 0.000 2.929 134 H HA 0.542 5.098 4.556 0.001 0.000 0.317 134 H C 1.623 176.962 175.328 0.018 0.000 1.031 134 H CA 0.643 56.705 56.048 0.023 0.000 1.466 134 H CB 1.854 31.632 29.762 0.028 0.000 1.482 134 H HN 0.380 nan 8.280 nan 0.000 0.561 135 A N 3.846 126.744 122.820 0.128 0.000 1.873 135 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 135 A C 1.039 178.672 177.584 0.083 0.000 1.193 135 A CA 1.166 53.251 52.037 0.081 0.000 0.629 135 A CB -0.189 18.848 19.000 0.061 0.000 0.826 135 A HN 0.455 nan 8.150 nan 0.000 0.447 136 V N 1.133 121.103 119.914 0.092 0.000 2.339 136 V HA 0.224 4.344 4.120 -0.000 0.000 0.261 136 V C 0.415 176.545 176.094 0.060 0.000 1.058 136 V CA -0.326 62.010 62.300 0.060 0.000 0.897 136 V CB 0.564 32.409 31.823 0.037 0.000 1.052 136 V HN 0.336 nan 8.190 nan 0.000 0.480 137 V N 6.694 126.644 119.914 0.060 0.000 2.788 137 V HA -0.012 4.108 4.120 -0.000 0.000 0.307 137 V C 0.713 176.813 176.094 0.010 0.000 1.069 137 V CA 0.150 62.485 62.300 0.058 0.000 1.173 137 V CB 0.692 32.544 31.823 0.048 0.000 0.925 137 V HN 1.004 nan 8.190 nan 0.000 0.492 138 C N 6.589 125.895 119.300 0.011 0.000 2.652 138 C HA 0.206 4.666 4.460 -0.000 0.000 0.412 138 C C 1.777 176.752 174.990 -0.025 0.000 1.294 138 C CA -0.361 58.638 59.018 -0.032 0.000 2.127 138 C CB 0.080 27.826 27.740 0.010 0.000 2.691 138 C HN 0.945 nan 8.230 nan 0.000 0.615 139 L N 1.474 122.662 121.223 -0.059 0.000 2.270 139 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 139 L C 1.098 177.934 176.870 -0.056 0.000 1.104 139 L CA 1.091 55.888 54.840 -0.071 0.000 0.804 139 L CB -0.382 41.587 42.059 -0.150 0.000 0.937 139 L HN 0.784 nan 8.230 nan 0.000 0.450 140 R N -2.444 118.036 120.500 -0.032 0.000 2.846 140 R HA 0.276 4.616 4.340 -0.000 0.000 0.263 140 R C 0.459 176.768 176.300 0.015 0.000 1.080 140 R CA -0.737 55.357 56.100 -0.010 0.000 0.961 140 R CB 0.598 30.895 30.300 -0.005 0.000 1.231 140 R HN -0.230 nan 8.270 nan 0.000 0.465 141 Q N 0.295 120.087 119.800 -0.014 0.000 1.975 141 Q HA 0.030 4.370 4.340 -0.000 0.000 0.205 141 Q C -0.215 175.785 176.000 -0.000 0.000 0.990 141 Q CA 2.110 57.881 55.803 -0.053 0.000 0.845 141 Q CB -0.263 28.409 28.738 -0.110 0.000 0.913 141 Q HN 0.919 nan 8.270 nan 0.000 0.420 142 G N -0.417 108.374 108.800 -0.014 0.000 3.162 142 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.599 142 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.599 142 G C -2.391 172.388 174.900 -0.201 0.000 1.335 142 G CA -0.336 44.671 45.100 -0.156 0.000 1.091 142 G HN 0.155 nan 8.290 nan 0.000 0.570 143 P HA -0.092 nan 4.420 nan 0.000 0.217 143 P C 1.886 179.033 177.300 -0.255 0.000 1.148 143 P CA 0.719 63.657 63.100 -0.270 0.000 0.828 143 P CB 0.296 31.798 31.700 -0.330 0.000 0.783 144 L N -3.335 117.635 121.223 -0.423 0.000 2.446 144 L HA 0.101 4.441 4.340 -0.000 0.000 0.219 144 L C 0.946 177.716 176.870 -0.168 0.000 1.116 144 L CA -0.382 54.181 54.840 -0.463 0.000 0.844 144 L CB -1.813 39.510 42.059 -1.227 0.000 0.970 144 L HN 0.003 nan 8.230 nan 0.000 0.457 145 Y N 1.015 121.237 120.300 -0.130 0.000 2.810 145 Y HA 0.360 4.910 4.550 -0.001 0.000 0.332 145 Y C 0.752 176.673 175.900 0.036 0.000 1.243 145 Y CA 0.744 58.868 58.100 0.041 0.000 1.537 145 Y CB 0.037 38.519 38.460 0.035 0.000 1.265 145 Y HN 0.133 nan 8.280 nan 0.000 0.572 146 G N 5.045 113.361 108.800 -0.807 0.000 2.324 146 G HA2 0.114 4.074 3.960 -0.000 0.000 0.293 146 G HA3 0.114 4.074 3.960 -0.000 0.000 0.293 146 G C -2.140 172.555 174.900 -0.342 0.000 1.297 146 G CA -0.462 44.305 45.100 -0.556 0.000 0.853 146 G HN 0.477 nan 8.290 nan 0.000 0.535 147 P HA 0.262 nan 4.420 nan 0.000 0.222 147 P C 1.169 178.424 177.300 -0.075 0.000 1.147 147 P CA 1.986 65.016 63.100 -0.116 0.000 0.790 147 P CB -0.046 31.611 31.700 -0.070 0.000 0.780 148 G N -0.112 108.654 108.800 -0.057 0.000 2.710 148 G HA2 0.160 4.120 3.960 -0.000 0.000 0.668 148 G HA3 0.160 4.120 3.960 -0.000 0.000 0.668 148 G C -0.420 174.470 174.900 -0.017 0.000 1.320 148 G CA -0.393 44.695 45.100 -0.019 0.000 0.860 148 G HN 0.539 nan 8.290 nan 0.000 0.538 149 A N -0.152 122.664 122.820 -0.006 0.000 3.308 149 A HA 0.706 5.026 4.320 -0.000 0.000 0.275 149 A C 0.428 178.008 177.584 -0.007 0.000 0.950 149 A CA 0.871 52.904 52.037 -0.008 0.000 0.987 149 A CB 0.164 19.162 19.000 -0.004 0.000 1.146 149 A HN 1.612 nan 8.150 nan 0.000 0.488 150 T N 0.753 115.300 114.554 -0.011 0.000 2.867 150 T HA 0.158 4.508 4.350 -0.000 0.000 0.297 150 T C 1.626 176.318 174.700 -0.012 0.000 0.989 150 T CA 0.132 62.224 62.100 -0.013 0.000 1.159 150 T CB 1.328 70.185 68.868 -0.019 0.000 0.928 150 T HN 0.230 nan 8.240 nan 0.000 0.538 151 V N 2.278 122.186 119.914 -0.012 0.000 2.453 151 V HA 0.195 4.315 4.120 -0.000 0.000 0.247 151 V C 1.103 177.190 176.094 -0.013 0.000 1.048 151 V CA 1.671 63.965 62.300 -0.011 0.000 1.049 151 V CB -0.386 31.431 31.823 -0.009 0.000 0.672 151 V HN 1.077 nan 8.190 nan 0.000 0.457 152 A N -1.415 121.395 122.820 -0.016 0.000 2.540 152 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 152 A C -0.109 177.461 177.584 -0.023 0.000 1.056 152 A CA 0.094 52.120 52.037 -0.018 0.000 0.700 152 A CB 0.982 19.971 19.000 -0.018 0.000 1.280 152 A HN 0.305 nan 8.150 nan 0.000 0.398 153 G N 0.634 109.420 108.800 -0.023 0.000 2.510 153 G HA2 0.637 4.597 3.960 -0.000 0.000 0.280 153 G HA3 0.637 4.597 3.960 -0.000 0.000 0.280 153 G C -2.631 172.249 174.900 -0.033 0.000 1.386 153 G CA -1.523 43.561 45.100 -0.028 0.000 1.047 153 G HN 0.529 nan 8.290 nan 0.000 0.527 154 P HA 0.198 nan 4.420 nan 0.000 0.264 154 P C -0.574 176.705 177.300 -0.035 0.000 1.229 154 P CA 0.369 63.442 63.100 -0.046 0.000 0.780 154 P CB 0.526 32.200 31.700 -0.042 0.000 0.808 155 Q N 1.902 121.677 119.800 -0.041 0.000 2.486 155 Q HA 0.759 5.099 4.340 -0.000 0.000 0.274 155 Q C -0.740 175.245 176.000 -0.024 0.000 1.076 155 Q CA -0.830 54.958 55.803 -0.024 0.000 0.872 155 Q CB 1.702 30.428 28.738 -0.021 0.000 1.383 155 Q HN 0.240 nan 8.270 nan 0.000 0.478 156 Q N -0.890 118.913 119.800 0.005 0.000 2.646 156 Q HA 0.207 4.546 4.340 -0.000 0.000 0.260 156 Q C -0.835 175.194 176.000 0.047 0.000 0.975 156 Q CA -0.214 55.612 55.803 0.039 0.000 0.936 156 Q CB 1.172 29.965 28.738 0.091 0.000 1.591 156 Q HN 0.570 nan 8.270 nan 0.000 0.412 157 R N 0.981 121.519 120.500 0.064 0.000 2.075 157 R HA 0.266 4.606 4.340 -0.000 0.000 0.220 157 R C 0.759 177.087 176.300 0.046 0.000 1.118 157 R CA 1.055 57.185 56.100 0.051 0.000 0.986 157 R CB 0.204 30.538 30.300 0.057 0.000 0.884 157 R HN 0.629 nan 8.270 nan 0.000 0.439 158 G N -0.124 108.719 108.800 0.071 0.000 2.890 158 G HA2 0.153 4.113 3.960 -0.000 0.000 0.189 158 G HA3 0.153 4.113 3.960 -0.000 0.000 0.189 158 G C -0.257 174.629 174.900 -0.023 0.000 1.342 158 G CA -0.176 44.929 45.100 0.008 0.000 1.026 158 G HN 0.225 nan 8.290 nan 0.000 0.579 159 S N -2.002 113.598 115.700 -0.167 0.000 2.558 159 S HA 0.310 4.780 4.470 -0.000 0.000 0.238 159 S C 0.150 174.589 174.600 -0.269 0.000 1.183 159 S CA -0.410 57.696 58.200 -0.157 0.000 1.185 159 S CB -0.025 63.090 63.200 -0.142 0.000 1.003 159 S HN 0.585 nan 8.310 nan 0.000 0.478 160 H N 0.008 119.012 119.070 -0.110 0.000 2.582 160 H HA 0.422 4.978 4.556 -0.001 0.000 0.269 160 H C -0.397 174.601 175.328 -0.551 0.000 0.962 160 H CA 0.375 56.190 56.048 -0.388 0.000 1.230 160 H CB 0.360 29.758 29.762 -0.606 0.000 1.445 160 H HN 0.459 nan 8.280 nan 0.000 0.528 161 F N 0.390 120.396 119.950 0.094 0.000 2.541 161 F HA 0.457 4.983 4.527 -0.001 0.000 0.331 161 F C -0.002 175.813 175.800 0.025 0.000 1.057 161 F CA -1.374 56.658 58.000 0.053 0.000 0.975 161 F CB 1.477 40.502 39.000 0.042 0.000 1.246 161 F HN -0.248 nan 8.300 nan 0.000 0.484 162 V N -1.127 118.917 119.914 0.218 0.000 3.078 162 V HA 0.758 4.878 4.120 -0.000 0.000 0.311 162 V C -0.642 175.514 176.094 0.103 0.000 1.138 162 V CA -1.048 61.322 62.300 0.117 0.000 1.007 162 V CB 1.125 32.988 31.823 0.067 0.000 1.045 162 V HN 0.594 nan 8.190 nan 0.000 0.432 163 V N 0.000 119.951 119.914 0.061 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.323 62.300 0.039 0.000 1.235 163 V CB 0.000 31.835 31.823 0.021 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556