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 1kdo_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIAPVITIDG PSGAGKGTLC KAMAEALQWH LLDSGAIYRV LALAALHHHV DATA SEQUENCE DVASEDALVP LASHLDVRFV STNGNLEVIL EGEDVSGEIR TQEVANAASQ DATA SEQUENCE VAAFPRVREA LLRRQRAFRE LPGLIADGRD MGTVVFPDAP VKIFLDASSE DATA SEQUENCE ERAHRRMLQL QEKGFSVNFE RLLAEIKERD DRDRNRAVAP LVPAADALVL DATA SEQUENCE DSTTLSIEQV IEKALQYARQ KLA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.576 177.584 -0.013 0.000 1.274 3 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 3 A CB 0.000 19.002 19.000 0.003 0.000 0.831 4 I N 0.460 121.021 120.570 -0.015 0.000 3.191 4 I HA 0.555 4.725 4.170 -0.000 0.000 0.210 4 I C 1.155 177.236 176.117 -0.059 0.000 1.343 4 I CA -0.008 61.274 61.300 -0.030 0.000 0.679 4 I CB 0.609 38.598 38.000 -0.018 0.000 1.798 4 I HN 1.047 nan 8.210 nan 0.000 0.943 5 A N 2.992 125.758 122.820 -0.089 0.000 2.477 5 A HA 0.368 4.688 4.320 -0.000 0.000 0.246 5 A C -2.301 175.176 177.584 -0.178 0.000 1.078 5 A CA -1.110 50.831 52.037 -0.160 0.000 0.770 5 A CB -0.708 18.180 19.000 -0.186 0.000 1.011 5 A HN 0.436 nan 8.150 nan 0.000 0.494 6 P HA 0.358 nan 4.420 nan 0.000 0.274 6 P C -0.821 176.370 177.300 -0.181 0.000 1.237 6 P CA -0.119 62.901 63.100 -0.133 0.000 0.793 6 P CB 1.106 32.792 31.700 -0.023 0.000 0.977 7 V N 3.215 123.114 119.914 -0.025 0.000 2.760 7 V HA 0.376 4.496 4.120 -0.000 0.000 0.309 7 V C 0.170 176.346 176.094 0.137 0.000 1.077 7 V CA -0.574 61.706 62.300 -0.032 0.000 0.910 7 V CB 2.046 33.692 31.823 -0.296 0.000 1.008 7 V HN 0.397 nan 8.190 nan 0.000 0.424 8 I N 4.127 124.821 120.570 0.208 0.000 2.354 8 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 8 I C 0.391 176.573 176.117 0.108 0.000 1.007 8 I CA -0.218 61.182 61.300 0.166 0.000 1.167 8 I CB 2.043 40.124 38.000 0.135 0.000 1.320 8 I HN 0.759 nan 8.210 nan 0.000 0.458 9 T N 4.683 119.303 114.554 0.110 0.000 2.875 9 T HA 0.707 5.057 4.350 -0.000 0.000 0.284 9 T C -0.334 174.409 174.700 0.071 0.000 0.995 9 T CA -0.587 61.581 62.100 0.113 0.000 1.060 9 T CB 1.565 70.531 68.868 0.163 0.000 0.967 9 T HN 0.348 nan 8.240 nan 0.000 0.476 10 I N 2.746 123.342 120.570 0.043 0.000 2.493 10 I HA 0.343 4.513 4.170 -0.000 0.000 0.279 10 I C -0.703 175.387 176.117 -0.046 0.000 1.045 10 I CA -0.769 60.523 61.300 -0.013 0.000 1.106 10 I CB 1.285 39.263 38.000 -0.036 0.000 1.216 10 I HN 0.638 nan 8.210 nan 0.000 0.459 11 D N 4.472 124.830 120.400 -0.070 0.000 2.299 11 D HA 0.813 5.453 4.640 -0.000 0.000 0.243 11 D C 0.041 176.006 176.300 -0.557 0.000 0.982 11 D CA -0.067 53.849 54.000 -0.141 0.000 0.924 11 D CB 2.907 43.755 40.800 0.080 0.000 1.238 11 D HN 0.708 nan 8.370 nan 0.000 0.484 12 G N 0.562 109.018 108.800 -0.572 0.000 2.316 12 G HA2 0.254 4.214 3.960 -0.000 0.000 0.296 12 G HA3 0.254 4.214 3.960 -0.000 0.000 0.296 12 G C -3.171 171.511 174.900 -0.364 0.000 1.399 12 G CA -0.848 43.750 45.100 -0.836 0.000 0.833 12 G HN 0.196 nan 8.290 nan 0.000 0.565 13 P HA 0.306 nan 4.420 nan 0.000 0.275 13 P C 0.424 177.655 177.300 -0.114 0.000 1.270 13 P CA -0.029 62.997 63.100 -0.124 0.000 0.791 13 P CB 0.788 32.447 31.700 -0.068 0.000 1.089 14 S N -0.879 114.771 115.700 -0.083 0.000 2.549 14 S HA 0.340 4.810 4.470 -0.000 0.000 0.286 14 S C 1.243 175.805 174.600 -0.065 0.000 1.314 14 S CA 0.733 58.889 58.200 -0.073 0.000 1.062 14 S CB -1.561 61.599 63.200 -0.066 0.000 0.865 14 S HN 0.893 nan 8.310 nan 0.000 0.498 15 G N 3.154 111.919 108.800 -0.059 0.000 2.249 15 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.273 15 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.273 15 G C 0.594 175.465 174.900 -0.048 0.000 1.036 15 G CA 0.306 45.379 45.100 -0.045 0.000 0.824 15 G HN 1.399 nan 8.290 nan 0.000 0.504 16 A N -0.649 122.128 122.820 -0.071 0.000 2.275 16 A HA 0.603 4.923 4.320 -0.000 0.000 0.212 16 A C 2.307 179.847 177.584 -0.074 0.000 1.201 16 A CA 1.477 53.466 52.037 -0.081 0.000 0.843 16 A CB -0.202 18.719 19.000 -0.132 0.000 0.873 16 A HN 2.449 nan 8.150 nan 0.000 0.492 17 G N -0.180 108.583 108.800 -0.061 0.000 2.131 17 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.223 17 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.223 17 G C 0.843 175.707 174.900 -0.059 0.000 0.990 17 G CA 0.584 45.653 45.100 -0.051 0.000 0.671 17 G HN 0.505 nan 8.290 nan 0.000 0.521 18 K N -0.003 120.353 120.400 -0.073 0.000 2.097 18 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 18 K C 2.761 179.330 176.600 -0.052 0.000 1.050 18 K CA 1.237 57.478 56.287 -0.076 0.000 0.938 18 K CB -0.275 32.168 32.500 -0.095 0.000 0.718 18 K HN 0.386 nan 8.250 nan 0.000 0.442 19 G N 0.759 109.534 108.800 -0.042 0.000 2.402 19 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 19 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 19 G C 1.501 176.388 174.900 -0.022 0.000 1.162 19 G CA 1.124 46.207 45.100 -0.028 0.000 0.777 19 G HN 0.195 nan 8.290 nan 0.000 0.539 20 T N 1.163 115.704 114.554 -0.023 0.000 2.737 20 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 20 T C 2.187 176.872 174.700 -0.024 0.000 1.038 20 T CA 0.766 62.855 62.100 -0.019 0.000 1.144 20 T CB -0.215 68.641 68.868 -0.019 0.000 0.866 20 T HN 0.082 nan 8.240 nan 0.000 0.434 21 L N 0.744 121.947 121.223 -0.034 0.000 2.046 21 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 21 L C 2.744 179.592 176.870 -0.036 0.000 1.077 21 L CA 1.591 56.408 54.840 -0.038 0.000 0.747 21 L CB -1.037 40.994 42.059 -0.048 0.000 0.896 21 L HN 0.428 nan 8.230 nan 0.000 0.432 22 C N 0.799 120.079 119.300 -0.032 0.000 2.413 22 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 22 C C 3.225 178.206 174.990 -0.015 0.000 1.236 22 C CA 2.030 61.035 59.018 -0.023 0.000 1.735 22 C CB -0.918 26.808 27.740 -0.024 0.000 2.031 22 C HN 0.617 nan 8.230 nan 0.000 0.474 23 K N 0.137 120.530 120.400 -0.012 0.000 2.026 23 K HA 0.034 4.354 4.320 -0.000 0.000 0.208 23 K C 2.216 178.809 176.600 -0.010 0.000 1.048 23 K CA 2.169 58.455 56.287 -0.002 0.000 0.929 23 K CB -1.456 31.046 32.500 0.003 0.000 0.713 23 K HN 0.805 nan 8.250 nan 0.000 0.439 24 A N 0.667 123.474 122.820 -0.021 0.000 1.940 24 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 24 A C 2.559 180.113 177.584 -0.050 0.000 1.176 24 A CA 2.039 54.058 52.037 -0.030 0.000 0.631 24 A CB -0.396 18.586 19.000 -0.031 0.000 0.814 24 A HN 0.582 nan 8.150 nan 0.000 0.446 25 M N -0.875 118.689 119.600 -0.062 0.000 2.156 25 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 25 M C 2.575 178.800 176.300 -0.126 0.000 1.067 25 M CA 1.286 56.522 55.300 -0.108 0.000 1.131 25 M CB -0.405 32.127 32.600 -0.112 0.000 1.368 25 M HN 0.463 nan 8.290 nan 0.000 0.416 26 A N 0.439 123.227 122.820 -0.053 0.000 1.940 26 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 26 A C 1.904 179.484 177.584 -0.007 0.000 1.176 26 A CA 1.791 53.832 52.037 0.006 0.000 0.631 26 A CB -0.638 18.399 19.000 0.062 0.000 0.814 26 A HN 0.546 nan 8.150 nan 0.000 0.446 27 E N -0.453 119.735 120.200 -0.020 0.000 2.072 27 E HA -0.003 4.346 4.350 -0.000 0.000 0.190 27 E C 2.349 178.926 176.600 -0.040 0.000 0.982 27 E CA 0.764 57.155 56.400 -0.015 0.000 0.803 27 E CB -0.262 29.432 29.700 -0.009 0.000 0.755 27 E HN 0.597 nan 8.360 nan 0.000 0.453 28 A N 0.805 123.584 122.820 -0.069 0.000 1.933 28 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 28 A C 1.945 179.457 177.584 -0.120 0.000 1.175 28 A CA 1.205 53.191 52.037 -0.085 0.000 0.628 28 A CB -0.189 18.752 19.000 -0.097 0.000 0.814 28 A HN 0.099 nan 8.150 nan 0.000 0.444 29 L N -1.495 119.610 121.223 -0.196 0.000 2.529 29 L HA 0.133 4.473 4.340 -0.000 0.000 0.223 29 L C 0.408 177.228 176.870 -0.084 0.000 1.113 29 L CA 0.558 55.216 54.840 -0.303 0.000 0.861 29 L CB -0.362 41.199 42.059 -0.831 0.000 1.012 29 L HN 0.400 nan 8.230 nan 0.000 0.461 30 Q N -1.180 118.617 119.800 -0.005 0.000 2.470 30 Q HA -0.234 4.106 4.340 -0.000 0.000 0.294 30 Q C -1.005 175.118 176.000 0.205 0.000 1.356 30 Q CA 0.604 56.452 55.803 0.074 0.000 0.805 30 Q CB -1.648 27.125 28.738 0.058 0.000 1.157 30 Q HN 0.336 nan 8.270 nan 0.000 0.431 31 W N -0.385 120.831 121.300 -0.140 0.000 2.630 31 W HA 0.454 5.114 4.660 -0.000 0.000 0.365 31 W C 1.124 177.509 176.519 -0.222 0.000 1.270 31 W CA -0.677 56.547 57.345 -0.201 0.000 1.291 31 W CB 0.216 29.621 29.460 -0.092 0.000 1.440 31 W HN 0.184 nan 8.180 nan 0.000 0.652 32 H N 0.322 119.511 119.070 0.198 0.000 2.547 32 H HA 0.540 5.096 4.556 -0.000 0.000 0.362 32 H C -0.383 175.029 175.328 0.141 0.000 1.181 32 H CA -0.534 55.588 56.048 0.123 0.000 1.376 32 H CB 1.204 31.002 29.762 0.059 0.000 1.488 32 H HN 0.213 nan 8.280 nan 0.000 0.583 33 L N 2.044 123.412 121.223 0.242 0.000 2.354 33 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 33 L C -1.714 175.165 176.870 0.015 0.000 1.008 33 L CA -0.943 53.965 54.840 0.112 0.000 0.819 33 L CB 1.718 43.815 42.059 0.064 0.000 1.339 33 L HN 0.521 nan 8.230 nan 0.000 0.420 34 L N 3.837 124.977 121.223 -0.138 0.000 2.446 34 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 34 L C -1.708 174.936 176.870 -0.378 0.000 0.975 34 L CA -0.458 54.106 54.840 -0.461 0.000 0.848 34 L CB 1.690 43.450 42.059 -0.498 0.000 1.225 34 L HN 0.648 nan 8.230 nan 0.000 0.410 35 D N 2.451 122.556 120.400 -0.492 0.000 2.485 35 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 35 D C 1.187 177.330 176.300 -0.262 0.000 1.112 35 D CA -0.033 53.799 54.000 -0.279 0.000 0.911 35 D CB 1.420 42.104 40.800 -0.194 0.000 1.019 35 D HN 0.598 nan 8.370 nan 0.000 0.516 36 S N 1.797 117.399 115.700 -0.163 0.000 2.382 36 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 36 S C 2.131 176.809 174.600 0.129 0.000 1.027 36 S CA 0.965 59.133 58.200 -0.053 0.000 0.991 36 S CB -0.523 62.691 63.200 0.024 0.000 0.823 36 S HN 0.409 nan 8.310 nan 0.000 0.469 37 G N 1.663 110.532 108.800 0.115 0.000 2.442 37 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.219 37 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.219 37 G C 1.677 176.687 174.900 0.183 0.000 1.141 37 G CA 0.917 46.117 45.100 0.167 0.000 0.763 37 G HN 0.840 nan 8.290 nan 0.000 0.554 38 A N 0.596 123.501 122.820 0.141 0.000 1.978 38 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 38 A C 2.364 180.080 177.584 0.220 0.000 1.170 38 A CA 1.269 53.428 52.037 0.203 0.000 0.636 38 A CB -0.297 18.907 19.000 0.339 0.000 0.810 38 A HN 0.428 nan 8.150 nan 0.000 0.448 39 I N -2.265 118.419 120.570 0.190 0.000 2.286 39 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 39 I C 2.224 178.308 176.117 -0.054 0.000 1.104 39 I CA 1.205 62.547 61.300 0.070 0.000 1.397 39 I CB -0.406 37.566 38.000 -0.048 0.000 1.072 39 I HN 0.380 nan 8.210 nan 0.000 0.417 40 Y N 0.878 121.206 120.300 0.047 0.000 2.293 40 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 40 Y C 2.690 178.599 175.900 0.015 0.000 1.137 40 Y CA 1.049 59.165 58.100 0.026 0.000 1.202 40 Y CB -0.346 38.119 38.460 0.008 0.000 0.990 40 Y HN -0.008 nan 8.280 nan 0.000 0.537 41 R N -0.245 120.348 120.500 0.156 0.000 2.075 41 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 41 R C 2.258 178.570 176.300 0.019 0.000 1.126 41 R CA 1.654 57.798 56.100 0.074 0.000 0.963 41 R CB -0.662 29.674 30.300 0.060 0.000 0.858 41 R HN 0.373 nan 8.270 nan 0.000 0.435 42 V N -0.612 119.311 119.914 0.014 0.000 2.515 42 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 42 V C 2.062 178.126 176.094 -0.050 0.000 1.058 42 V CA 1.266 63.542 62.300 -0.041 0.000 1.064 42 V CB -0.613 31.179 31.823 -0.051 0.000 0.675 42 V HN 0.139 nan 8.190 nan 0.000 0.461 43 L N 1.742 122.955 121.223 -0.016 0.000 2.056 43 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 43 L C 2.632 179.503 176.870 0.002 0.000 1.078 43 L CA 2.302 57.141 54.840 -0.003 0.000 0.749 43 L CB -1.127 40.937 42.059 0.008 0.000 0.901 43 L HN 0.297 nan 8.230 nan 0.000 0.433 44 A N -0.758 122.071 122.820 0.014 0.000 1.933 44 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 44 A C 2.225 179.774 177.584 -0.059 0.000 1.175 44 A CA 1.843 53.884 52.037 0.007 0.000 0.628 44 A CB -0.946 18.067 19.000 0.022 0.000 0.814 44 A HN 0.472 nan 8.150 nan 0.000 0.444 45 L N -0.288 120.865 121.223 -0.117 0.000 2.056 45 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 45 L C 2.668 179.294 176.870 -0.406 0.000 1.078 45 L CA 2.071 56.757 54.840 -0.257 0.000 0.749 45 L CB -0.784 41.106 42.059 -0.282 0.000 0.901 45 L HN 0.331 nan 8.230 nan 0.000 0.433 46 A N -0.505 122.137 122.820 -0.296 0.000 1.933 46 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 46 A C 2.452 179.906 177.584 -0.217 0.000 1.175 46 A CA 1.759 53.601 52.037 -0.325 0.000 0.628 46 A CB -1.109 17.825 19.000 -0.110 0.000 0.814 46 A HN 0.567 nan 8.150 nan 0.000 0.444 47 A N -0.186 122.596 122.820 -0.064 0.000 1.877 47 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 47 A C 2.184 179.802 177.584 0.056 0.000 1.186 47 A CA 1.533 53.592 52.037 0.035 0.000 0.620 47 A CB -0.605 18.425 19.000 0.051 0.000 0.822 47 A HN 0.477 nan 8.150 nan 0.000 0.443 48 L N -1.571 119.658 121.223 0.010 0.000 2.017 48 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 48 L C 2.614 179.616 176.870 0.220 0.000 1.073 48 L CA 1.712 56.601 54.840 0.081 0.000 0.745 48 L CB -0.825 41.260 42.059 0.043 0.000 0.894 48 L HN 0.556 nan 8.230 nan 0.000 0.432 49 H N -1.192 117.853 119.070 -0.042 0.000 2.321 49 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 49 H C 1.484 176.808 175.328 -0.007 0.000 1.087 49 H CA 1.454 57.449 56.048 -0.089 0.000 1.319 49 H CB 0.025 29.590 29.762 -0.328 0.000 1.379 49 H HN 0.513 nan 8.280 nan 0.000 0.501 50 H N -0.564 118.625 119.070 0.198 0.000 2.536 50 H HA 0.007 4.563 4.556 -0.000 0.000 0.276 50 H C -0.238 175.174 175.328 0.140 0.000 1.019 50 H CA -0.357 55.736 56.048 0.074 0.000 1.159 50 H CB 0.296 30.092 29.762 0.057 0.000 1.373 50 H HN 0.358 nan 8.280 nan 0.000 0.584 51 H N -0.923 118.229 119.070 0.137 0.000 2.756 51 H HA -0.132 4.424 4.556 -0.000 0.000 0.315 51 H C -0.699 174.675 175.328 0.076 0.000 1.210 51 H CA 0.104 56.204 56.048 0.086 0.000 1.150 51 H CB -2.330 27.474 29.762 0.069 0.000 1.463 51 H HN 0.146 nan 8.280 nan 0.000 0.427 52 V N 0.553 120.580 119.914 0.188 0.000 2.481 52 V HA 0.127 4.247 4.120 -0.000 0.000 0.286 52 V C 0.979 177.123 176.094 0.084 0.000 1.042 52 V CA -0.776 61.597 62.300 0.122 0.000 0.928 52 V CB 1.899 33.793 31.823 0.118 0.000 0.986 52 V HN 0.344 nan 8.190 nan 0.000 0.462 53 D N 3.369 123.805 120.400 0.060 0.000 2.342 53 D HA 0.009 4.649 4.640 -0.000 0.000 0.260 53 D C 0.781 177.121 176.300 0.067 0.000 1.278 53 D CA 0.287 54.316 54.000 0.048 0.000 0.910 53 D CB 1.536 42.354 40.800 0.030 0.000 1.079 53 D HN 0.321 nan 8.370 nan 0.000 0.496 54 V N 4.284 124.248 119.914 0.085 0.000 2.913 54 V HA -0.133 3.987 4.120 -0.000 0.000 0.260 54 V C 1.795 178.018 176.094 0.216 0.000 1.098 54 V CA 2.148 64.530 62.300 0.136 0.000 1.121 54 V CB -0.331 31.553 31.823 0.103 0.000 0.714 54 V HN 0.650 nan 8.190 nan 0.000 0.487 55 A N -0.850 122.063 122.820 0.155 0.000 2.208 55 A HA 0.220 4.540 4.320 -0.000 0.000 0.209 55 A C 1.479 179.159 177.584 0.159 0.000 1.161 55 A CA 0.883 53.039 52.037 0.199 0.000 0.782 55 A CB -0.167 18.899 19.000 0.111 0.000 0.816 55 A HN 0.538 nan 8.150 nan 0.000 0.477 56 S N -0.390 115.323 115.700 0.021 0.000 2.474 56 S HA 0.293 4.763 4.470 -0.000 0.000 0.321 56 S C 0.704 175.058 174.600 -0.410 0.000 1.080 56 S CA -0.378 57.728 58.200 -0.157 0.000 1.106 56 S CB 1.068 64.220 63.200 -0.079 0.000 0.984 56 S HN 0.495 nan 8.310 nan 0.000 0.464 57 E N 3.429 123.124 120.200 -0.842 0.000 2.072 57 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 57 E C 0.628 177.003 176.600 -0.375 0.000 0.985 57 E CA 1.432 57.251 56.400 -0.969 0.000 0.801 57 E CB -0.000 29.053 29.700 -1.078 0.000 0.750 57 E HN 0.741 nan 8.360 nan 0.000 0.452 58 D N 0.332 120.580 120.400 -0.254 0.000 2.123 58 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 58 D C 1.804 178.052 176.300 -0.086 0.000 0.992 58 D CA 1.448 55.370 54.000 -0.130 0.000 0.833 58 D CB -0.241 40.504 40.800 -0.091 0.000 0.954 58 D HN 0.326 nan 8.370 nan 0.000 0.455 59 A N 0.469 123.238 122.820 -0.085 0.000 1.929 59 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 59 A C 2.402 179.979 177.584 -0.011 0.000 1.176 59 A CA 0.693 52.711 52.037 -0.032 0.000 0.628 59 A CB -0.631 18.361 19.000 -0.014 0.000 0.816 59 A HN 0.190 nan 8.150 nan 0.000 0.444 60 L N -0.546 120.657 121.223 -0.033 0.000 2.156 60 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 60 L C 2.437 179.325 176.870 0.030 0.000 1.095 60 L CA 0.568 55.419 54.840 0.019 0.000 0.770 60 L CB -0.534 41.553 42.059 0.047 0.000 0.914 60 L HN 0.211 nan 8.230 nan 0.000 0.439 61 V N 0.480 120.393 119.914 -0.002 0.000 2.282 61 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 61 V C -0.073 176.053 176.094 0.052 0.000 1.057 61 V CA 2.254 64.565 62.300 0.017 0.000 1.032 61 V CB -1.545 30.275 31.823 -0.004 0.000 0.645 61 V HN 0.353 nan 8.190 nan 0.000 0.447 62 P HA -0.135 nan 4.420 nan 0.000 0.216 62 P C 1.918 179.331 177.300 0.189 0.000 1.153 62 P CA 1.115 64.303 63.100 0.146 0.000 0.848 62 P CB -0.077 31.670 31.700 0.077 0.000 0.787 63 L N -0.448 120.844 121.223 0.114 0.000 2.046 63 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 63 L C 2.192 179.127 176.870 0.109 0.000 1.077 63 L CA 2.062 56.973 54.840 0.119 0.000 0.747 63 L CB -1.388 40.737 42.059 0.110 0.000 0.896 63 L HN -0.122 nan 8.230 nan 0.000 0.432 64 A N -1.061 121.805 122.820 0.077 0.000 1.897 64 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 64 A C 2.448 180.041 177.584 0.014 0.000 1.181 64 A CA 1.701 53.760 52.037 0.038 0.000 0.620 64 A CB -1.051 17.966 19.000 0.028 0.000 0.821 64 A HN 0.626 nan 8.150 nan 0.000 0.443 65 S N -0.214 115.490 115.700 0.007 0.000 2.382 65 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 65 S C 1.310 175.771 174.600 -0.232 0.000 1.027 65 S CA 1.634 59.762 58.200 -0.120 0.000 0.991 65 S CB -0.674 62.422 63.200 -0.172 0.000 0.823 65 S HN 0.715 nan 8.310 nan 0.000 0.469 66 H N 0.245 119.318 119.070 0.006 0.000 2.505 66 H HA 0.501 5.057 4.556 -0.000 0.000 0.286 66 H C -0.170 175.166 175.328 0.013 0.000 1.072 66 H CA -0.745 55.306 56.048 0.004 0.000 1.141 66 H CB -0.054 29.705 29.762 -0.004 0.000 1.550 66 H HN 0.239 nan 8.280 nan 0.000 0.547 67 L N 2.198 123.478 121.223 0.095 0.000 2.601 67 L HA -0.010 4.330 4.340 -0.000 0.000 0.277 67 L C 0.096 176.999 176.870 0.056 0.000 1.219 67 L CA 0.244 55.127 54.840 0.072 0.000 0.915 67 L CB 0.317 42.398 42.059 0.037 0.000 1.160 67 L HN 0.186 nan 8.230 nan 0.000 0.494 68 D N 4.863 125.295 120.400 0.054 0.000 2.499 68 D HA 0.253 4.893 4.640 -0.000 0.000 0.225 68 D C -1.130 175.169 176.300 -0.002 0.000 1.124 68 D CA -0.048 53.971 54.000 0.032 0.000 0.938 68 D CB 0.622 41.445 40.800 0.038 0.000 1.014 68 D HN 0.307 nan 8.370 nan 0.000 0.517 69 V N 2.435 122.341 119.914 -0.012 0.000 2.656 69 V HA 0.950 5.070 4.120 -0.000 0.000 0.307 69 V C -0.624 175.417 176.094 -0.088 0.000 1.051 69 V CA -0.291 61.956 62.300 -0.089 0.000 0.893 69 V CB 1.515 33.290 31.823 -0.080 0.000 0.999 69 V HN 0.613 nan 8.190 nan 0.000 0.426 70 R N 4.306 124.664 120.500 -0.237 0.000 2.774 70 R HA 0.898 5.238 4.340 -0.000 0.000 0.272 70 R C -1.881 174.216 176.300 -0.339 0.000 1.000 70 R CA -0.405 55.623 56.100 -0.120 0.000 0.906 70 R CB 1.606 31.880 30.300 -0.042 0.000 1.227 70 R HN 0.732 nan 8.270 nan 0.000 0.468 71 F N -0.175 119.839 119.950 0.107 0.000 2.563 71 F HA 0.824 5.351 4.527 -0.000 0.000 0.316 71 F C -0.189 175.664 175.800 0.089 0.000 1.076 71 F CA -1.154 56.916 58.000 0.117 0.000 0.921 71 F CB 2.916 42.028 39.000 0.188 0.000 1.209 71 F HN 0.344 nan 8.300 nan 0.000 0.462 72 V N 1.422 121.492 119.914 0.259 0.000 2.808 72 V HA 0.699 4.819 4.120 -0.000 0.000 0.308 72 V C -0.596 175.593 176.094 0.159 0.000 1.099 72 V CA -0.496 61.904 62.300 0.167 0.000 0.920 72 V CB 1.723 33.605 31.823 0.099 0.000 1.014 72 V HN 0.979 nan 8.190 nan 0.000 0.425 73 S N 1.664 117.444 115.700 0.134 0.000 4.294 73 S HA 0.457 4.927 4.470 -0.000 0.000 0.254 73 S C 0.259 174.910 174.600 0.085 0.000 1.087 73 S CA 0.209 58.475 58.200 0.111 0.000 1.452 73 S CB 1.378 64.650 63.200 0.119 0.000 1.502 73 S HN 1.188 nan 8.310 nan 0.000 0.698 74 T N 2.012 116.612 114.554 0.077 0.000 4.096 74 T HA -0.134 4.216 4.350 -0.000 0.000 0.343 74 T C 0.116 174.845 174.700 0.049 0.000 0.756 74 T CA 1.612 63.748 62.100 0.060 0.000 1.914 74 T CB -2.584 66.322 68.868 0.063 0.000 1.873 74 T HN 0.998 nan 8.240 nan 0.000 0.850 75 N N -1.234 117.495 118.700 0.048 0.000 2.008 75 N HA 0.420 5.160 4.740 -0.000 0.000 0.228 75 N C 1.239 176.770 175.510 0.036 0.000 1.375 75 N CA 0.556 53.630 53.050 0.040 0.000 0.856 75 N CB 0.648 39.161 38.487 0.043 0.000 1.096 75 N HN 0.593 nan 8.380 nan 0.000 0.489 76 G N -0.299 108.524 108.800 0.039 0.000 2.551 76 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.186 76 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.186 76 G C -0.770 174.152 174.900 0.037 0.000 1.002 76 G CA 0.010 45.130 45.100 0.033 0.000 0.723 76 G HN 0.753 nan 8.290 nan 0.000 0.481 77 N N -1.061 117.667 118.700 0.048 0.000 2.859 77 N HA 0.605 5.345 4.740 -0.000 0.000 0.250 77 N C -1.274 174.281 175.510 0.074 0.000 1.341 77 N CA -0.959 52.124 53.050 0.054 0.000 0.881 77 N CB 1.238 39.754 38.487 0.049 0.000 1.516 77 N HN 0.383 nan 8.380 nan 0.000 0.503 78 L N 0.090 121.366 121.223 0.088 0.000 2.290 78 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 78 L C -0.067 176.890 176.870 0.145 0.000 1.078 78 L CA 0.077 54.997 54.840 0.134 0.000 0.815 78 L CB 0.575 42.723 42.059 0.147 0.000 1.162 78 L HN 0.778 nan 8.230 nan 0.000 0.435 79 E N 4.172 124.467 120.200 0.158 0.000 2.134 79 E HA 0.437 4.787 4.350 -0.000 0.000 0.278 79 E C -1.546 175.111 176.600 0.096 0.000 0.959 79 E CA -0.740 55.724 56.400 0.107 0.000 0.783 79 E CB 1.219 30.963 29.700 0.073 0.000 1.095 79 E HN 0.513 nan 8.360 nan 0.000 0.399 80 V N 6.809 126.733 119.914 0.016 0.000 2.370 80 V HA 0.335 4.455 4.120 -0.000 0.000 0.279 80 V C 0.105 176.073 176.094 -0.210 0.000 1.029 80 V CA -0.505 61.676 62.300 -0.197 0.000 0.870 80 V CB 0.932 32.700 31.823 -0.091 0.000 0.984 80 V HN 0.667 nan 8.190 nan 0.000 0.451 81 I N 6.049 126.433 120.570 -0.311 0.000 2.362 81 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 81 I C -0.729 175.285 176.117 -0.171 0.000 0.994 81 I CA -0.633 60.561 61.300 -0.177 0.000 1.158 81 I CB 1.763 39.692 38.000 -0.119 0.000 1.315 81 I HN 0.417 nan 8.210 nan 0.000 0.451 82 L N 6.628 127.792 121.223 -0.098 0.000 2.298 82 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 82 L C 0.336 177.201 176.870 -0.008 0.000 1.013 82 L CA 0.127 54.930 54.840 -0.062 0.000 0.824 82 L CB 0.607 42.629 42.059 -0.062 0.000 1.221 82 L HN 0.635 nan 8.230 nan 0.000 0.418 83 E N 4.242 124.447 120.200 0.008 0.000 2.328 83 E HA -0.254 4.096 4.350 -0.000 0.000 0.233 83 E C 1.035 177.648 176.600 0.022 0.000 1.219 83 E CA 0.807 57.227 56.400 0.035 0.000 0.717 83 E CB -1.388 28.364 29.700 0.087 0.000 1.210 83 E HN 1.259 nan 8.360 nan 0.000 0.381 84 G N -0.395 108.405 108.800 0.001 0.000 2.179 84 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 84 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 84 G C -0.000 174.900 174.900 0.000 0.000 0.977 84 G CA 0.550 45.650 45.100 -0.000 0.000 0.641 84 G HN 0.381 nan 8.290 nan 0.000 0.533 85 E N 0.494 120.695 120.200 0.002 0.000 2.183 85 E HA 0.390 4.739 4.350 -0.000 0.000 0.271 85 E C -1.144 175.452 176.600 -0.008 0.000 0.919 85 E CA -0.897 55.507 56.400 0.006 0.000 0.781 85 E CB 1.361 31.077 29.700 0.026 0.000 1.140 85 E HN 0.130 nan 8.360 nan 0.000 0.402 86 D N 2.381 122.779 120.400 -0.003 0.000 2.371 86 D HA 0.030 4.670 4.640 -0.000 0.000 0.256 86 D C 0.198 176.498 176.300 -0.001 0.000 1.193 86 D CA -0.073 53.922 54.000 -0.008 0.000 0.881 86 D CB 1.080 41.883 40.800 0.005 0.000 1.143 86 D HN 0.248 nan 8.370 nan 0.000 0.473 87 V N 1.072 120.976 119.914 -0.017 0.000 3.070 87 V HA 0.169 4.289 4.120 -0.000 0.000 0.345 87 V C 1.591 177.680 176.094 -0.007 0.000 1.403 87 V CA -0.259 62.035 62.300 -0.010 0.000 1.155 87 V CB -0.039 31.766 31.823 -0.030 0.000 1.140 87 V HN 0.335 nan 8.190 nan 0.000 0.505 88 S N 2.444 118.146 115.700 0.003 0.000 2.372 88 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 88 S C 1.960 176.573 174.600 0.022 0.000 1.044 88 S CA 2.422 60.636 58.200 0.023 0.000 1.050 88 S CB -0.533 62.689 63.200 0.037 0.000 0.901 88 S HN 0.859 nan 8.310 nan 0.000 0.447 89 G N 0.368 109.180 108.800 0.020 0.000 2.453 89 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.215 89 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.215 89 G C 1.181 176.082 174.900 0.001 0.000 1.147 89 G CA 0.567 45.677 45.100 0.015 0.000 0.802 89 G HN 0.558 nan 8.290 nan 0.000 0.535 90 E N 0.542 120.744 120.200 0.004 0.000 2.153 90 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 90 E C 2.404 178.991 176.600 -0.021 0.000 0.988 90 E CA 1.086 57.484 56.400 -0.003 0.000 0.811 90 E CB -0.222 29.485 29.700 0.012 0.000 0.746 90 E HN 0.659 nan 8.360 nan 0.000 0.466 91 I N -1.907 118.651 120.570 -0.019 0.000 3.428 91 I HA 0.063 4.233 4.170 -0.000 0.000 0.286 91 I C 0.369 176.476 176.117 -0.016 0.000 1.287 91 I CA 0.154 61.443 61.300 -0.019 0.000 1.396 91 I CB 0.194 38.191 38.000 -0.005 0.000 1.062 91 I HN -0.173 nan 8.210 nan 0.000 0.471 92 R N 3.356 123.843 120.500 -0.023 0.000 3.570 92 R HA 0.337 4.677 4.340 -0.000 0.000 0.233 92 R C -0.186 176.072 176.300 -0.070 0.000 1.492 92 R CA 0.111 56.191 56.100 -0.034 0.000 1.504 92 R CB -0.492 29.794 30.300 -0.025 0.000 1.314 92 R HN 0.508 nan 8.270 nan 0.000 0.687 93 T N -3.682 110.831 114.554 -0.068 0.000 2.883 93 T HA 0.110 4.460 4.350 -0.000 0.000 0.301 93 T C 0.882 175.540 174.700 -0.070 0.000 1.158 93 T CA -0.845 61.200 62.100 -0.091 0.000 1.007 93 T CB 2.175 70.990 68.868 -0.089 0.000 1.186 93 T HN 0.117 nan 8.240 nan 0.000 0.499 94 Q N 1.056 120.810 119.800 -0.077 0.000 2.124 94 Q HA -0.035 4.304 4.340 -0.000 0.000 0.202 94 Q C 2.302 178.272 176.000 -0.050 0.000 0.977 94 Q CA 3.055 58.821 55.803 -0.062 0.000 0.850 94 Q CB -1.033 27.667 28.738 -0.064 0.000 0.901 94 Q HN 0.977 nan 8.270 nan 0.000 0.429 95 E N -0.229 119.942 120.200 -0.048 0.000 2.038 95 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 95 E C 2.112 178.693 176.600 -0.031 0.000 1.000 95 E CA 1.776 58.154 56.400 -0.036 0.000 0.803 95 E CB -1.173 28.509 29.700 -0.031 0.000 0.750 95 E HN 0.270 nan 8.360 nan 0.000 0.448 96 V N 0.970 120.865 119.914 -0.033 0.000 2.343 96 V HA -0.117 4.002 4.120 -0.000 0.000 0.247 96 V C 2.948 179.031 176.094 -0.018 0.000 1.051 96 V CA 1.805 64.090 62.300 -0.025 0.000 1.036 96 V CB -0.807 30.999 31.823 -0.029 0.000 0.654 96 V HN 0.691 nan 8.190 nan 0.000 0.451 97 A N 0.379 123.183 122.820 -0.027 0.000 1.883 97 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 97 A C 2.229 179.792 177.584 -0.035 0.000 1.186 97 A CA 2.233 54.253 52.037 -0.028 0.000 0.624 97 A CB -0.877 18.099 19.000 -0.040 0.000 0.822 97 A HN 0.638 nan 8.150 nan 0.000 0.444 98 N N 0.321 118.999 118.700 -0.038 0.000 2.084 98 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 98 N C 1.939 177.428 175.510 -0.035 0.000 1.030 98 N CA 1.637 54.662 53.050 -0.042 0.000 0.849 98 N CB -0.246 38.218 38.487 -0.039 0.000 1.012 98 N HN 0.370 nan 8.380 nan 0.000 0.423 99 A N 0.899 123.708 122.820 -0.019 0.000 1.930 99 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 99 A C 2.417 180.007 177.584 0.010 0.000 1.175 99 A CA 1.653 53.688 52.037 -0.003 0.000 0.627 99 A CB -0.846 18.157 19.000 0.006 0.000 0.815 99 A HN 0.501 nan 8.150 nan 0.000 0.443 100 A N -0.826 122.004 122.820 0.016 0.000 1.933 100 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 100 A C 2.467 180.048 177.584 -0.005 0.000 1.175 100 A CA 2.141 54.212 52.037 0.056 0.000 0.628 100 A CB -0.865 18.177 19.000 0.070 0.000 0.814 100 A HN 0.539 nan 8.150 nan 0.000 0.444 101 S N -1.055 114.607 115.700 -0.063 0.000 2.406 101 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 101 S C 2.117 176.632 174.600 -0.143 0.000 1.020 101 S CA 1.494 59.620 58.200 -0.124 0.000 0.965 101 S CB -0.299 62.835 63.200 -0.110 0.000 0.798 101 S HN 0.689 nan 8.310 nan 0.000 0.488 102 Q N 0.356 120.086 119.800 -0.115 0.000 2.049 102 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 102 Q C 2.368 178.212 176.000 -0.260 0.000 0.971 102 Q CA 1.846 57.541 55.803 -0.179 0.000 0.833 102 Q CB -0.366 28.312 28.738 -0.099 0.000 0.896 102 Q HN 0.675 nan 8.270 nan 0.000 0.434 103 V N -1.917 117.964 119.914 -0.054 0.000 2.626 103 V HA -0.052 4.068 4.120 -0.000 0.000 0.252 103 V C 2.035 178.188 176.094 0.098 0.000 1.067 103 V CA 1.547 63.914 62.300 0.111 0.000 1.081 103 V CB -1.056 30.897 31.823 0.217 0.000 0.686 103 V HN 0.259 nan 8.190 nan 0.000 0.468 104 A N 0.423 123.250 122.820 0.011 0.000 2.119 104 A HA 0.353 4.673 4.320 -0.000 0.000 0.217 104 A C 2.293 179.812 177.584 -0.108 0.000 1.153 104 A CA 1.422 53.435 52.037 -0.040 0.000 0.692 104 A CB -0.640 18.119 19.000 -0.403 0.000 0.799 104 A HN 0.928 nan 8.150 nan 0.000 0.458 105 A N -1.050 121.628 122.820 -0.237 0.000 2.169 105 A HA 0.330 4.650 4.320 -0.000 0.000 0.212 105 A C 0.473 177.949 177.584 -0.181 0.000 1.153 105 A CA -0.168 51.713 52.037 -0.260 0.000 0.756 105 A CB -0.392 18.387 19.000 -0.368 0.000 0.813 105 A HN 0.410 nan 8.150 nan 0.000 0.471 106 F N -0.040 119.927 119.950 0.029 0.000 2.444 106 F HA 0.249 4.776 4.527 -0.000 0.000 0.360 106 F C -1.392 174.432 175.800 0.040 0.000 1.106 106 F CA -2.139 55.880 58.000 0.033 0.000 1.170 106 F CB 1.069 40.093 39.000 0.039 0.000 1.113 106 F HN 0.056 nan 8.300 nan 0.000 0.521 107 P HA -0.170 nan 4.420 nan 0.000 0.215 107 P C 1.281 178.648 177.300 0.111 0.000 1.153 107 P CA 1.699 64.875 63.100 0.127 0.000 0.853 107 P CB 0.133 31.889 31.700 0.093 0.000 0.788 108 R N -0.780 119.783 120.500 0.105 0.000 2.115 108 R HA -0.045 4.294 4.340 -0.000 0.000 0.230 108 R C 2.101 178.445 176.300 0.073 0.000 1.111 108 R CA 0.970 57.107 56.100 0.062 0.000 0.976 108 R CB -1.096 29.217 30.300 0.021 0.000 0.870 108 R HN 0.124 nan 8.270 nan 0.000 0.445 109 V N 1.025 121.015 119.914 0.128 0.000 2.307 109 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 109 V C 2.285 178.455 176.094 0.126 0.000 1.045 109 V CA 1.646 64.029 62.300 0.138 0.000 1.024 109 V CB -0.421 31.547 31.823 0.242 0.000 0.651 109 V HN 0.292 nan 8.190 nan 0.000 0.449 110 R N 0.003 120.602 120.500 0.165 0.000 2.081 110 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 110 R C 2.328 178.674 176.300 0.077 0.000 1.131 110 R CA 1.744 57.941 56.100 0.161 0.000 0.960 110 R CB -0.358 30.037 30.300 0.160 0.000 0.856 110 R HN 0.499 nan 8.270 nan 0.000 0.436 111 E N 1.256 121.492 120.200 0.059 0.000 2.077 111 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 111 E C 1.729 178.334 176.600 0.009 0.000 0.989 111 E CA 1.664 58.080 56.400 0.027 0.000 0.800 111 E CB -0.177 29.539 29.700 0.025 0.000 0.746 111 E HN 0.329 nan 8.360 nan 0.000 0.452 112 A N -0.126 122.701 122.820 0.011 0.000 2.172 112 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 112 A C 1.923 179.491 177.584 -0.026 0.000 1.154 112 A CA 0.978 53.009 52.037 -0.011 0.000 0.701 112 A CB -0.346 18.650 19.000 -0.006 0.000 0.789 112 A HN 0.344 nan 8.150 nan 0.000 0.465 113 L N -1.119 120.087 121.223 -0.029 0.000 2.616 113 L HA 0.181 4.521 4.340 -0.000 0.000 0.229 113 L C 1.897 178.741 176.870 -0.043 0.000 1.110 113 L CA -0.127 54.676 54.840 -0.061 0.000 0.884 113 L CB -0.091 41.875 42.059 -0.156 0.000 1.115 113 L HN 0.303 nan 8.230 nan 0.000 0.481 114 L N 0.032 121.237 121.223 -0.030 0.000 2.017 114 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 114 L C 2.813 179.668 176.870 -0.026 0.000 1.073 114 L CA 1.510 56.325 54.840 -0.042 0.000 0.745 114 L CB -0.422 41.613 42.059 -0.040 0.000 0.894 114 L HN 0.297 nan 8.230 nan 0.000 0.432 115 R N 0.282 120.778 120.500 -0.008 0.000 2.091 115 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 115 R C 2.493 178.824 176.300 0.051 0.000 1.136 115 R CA 1.629 57.737 56.100 0.013 0.000 0.959 115 R CB -0.190 30.110 30.300 -0.001 0.000 0.856 115 R HN 0.194 nan 8.270 nan 0.000 0.437 116 R N 0.324 120.857 120.500 0.056 0.000 2.091 116 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 116 R C 2.188 178.653 176.300 0.275 0.000 1.136 116 R CA 2.149 58.323 56.100 0.122 0.000 0.959 116 R CB -0.074 30.287 30.300 0.102 0.000 0.856 116 R HN 0.429 nan 8.270 nan 0.000 0.437 117 Q N -0.375 119.540 119.800 0.191 0.000 2.049 117 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 117 Q C 2.150 178.371 176.000 0.367 0.000 0.971 117 Q CA 1.390 57.325 55.803 0.220 0.000 0.833 117 Q CB -0.037 28.684 28.738 -0.028 0.000 0.896 117 Q HN 0.311 nan 8.270 nan 0.000 0.434 118 R N 0.404 121.017 120.500 0.189 0.000 2.241 118 R HA -0.033 4.307 4.340 -0.000 0.000 0.224 118 R C 2.021 178.509 176.300 0.313 0.000 1.101 118 R CA 0.796 57.075 56.100 0.298 0.000 0.995 118 R CB -0.202 30.166 30.300 0.114 0.000 0.870 118 R HN 0.187 nan 8.270 nan 0.000 0.463 119 A N 0.137 123.096 122.820 0.232 0.000 2.121 119 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 119 A C 1.447 179.047 177.584 0.027 0.000 1.154 119 A CA 0.820 52.906 52.037 0.082 0.000 0.679 119 A CB -0.371 18.623 19.000 -0.010 0.000 0.795 119 A HN 0.201 nan 8.150 nan 0.000 0.458 120 F N -0.113 119.879 119.950 0.071 0.000 2.502 120 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 120 F C 1.446 177.210 175.800 -0.060 0.000 1.111 120 F CA 0.501 58.505 58.000 0.008 0.000 1.445 120 F CB -0.011 39.017 39.000 0.046 0.000 1.081 120 F HN 0.064 nan 8.300 nan 0.000 0.558 121 R N 2.217 122.790 120.500 0.121 0.000 2.345 121 R HA 0.065 4.405 4.340 -0.000 0.000 0.331 121 R C -0.644 175.604 176.300 -0.086 0.000 1.067 121 R CA 0.445 56.514 56.100 -0.052 0.000 0.962 121 R CB -0.112 30.150 30.300 -0.064 0.000 0.987 121 R HN 0.076 nan 8.270 nan 0.000 0.451 122 E N 3.943 124.067 120.200 -0.126 0.000 2.408 122 E HA 0.236 4.586 4.350 -0.000 0.000 0.275 122 E C -0.416 176.133 176.600 -0.084 0.000 0.935 122 E CA -0.971 55.344 56.400 -0.141 0.000 0.775 122 E CB 1.819 31.340 29.700 -0.299 0.000 1.277 122 E HN 0.461 nan 8.360 nan 0.000 0.455 123 L N 2.866 124.043 121.223 -0.078 0.000 2.452 123 L HA 0.143 4.483 4.340 -0.000 0.000 0.267 123 L C -0.917 175.938 176.870 -0.025 0.000 1.188 123 L CA -1.072 53.694 54.840 -0.123 0.000 0.821 123 L CB 0.338 42.340 42.059 -0.094 0.000 1.102 123 L HN 0.352 nan 8.230 nan 0.000 0.470 124 P HA 0.049 nan 4.420 nan 0.000 0.229 124 P C 0.331 177.056 177.300 -0.958 0.000 1.160 124 P CA 0.668 63.515 63.100 -0.421 0.000 0.777 124 P CB 0.585 32.121 31.700 -0.274 0.000 0.814 125 G N -0.715 107.381 108.800 -1.172 0.000 2.328 125 G HA2 0.433 4.393 3.960 -0.000 0.000 0.295 125 G HA3 0.433 4.393 3.960 -0.000 0.000 0.295 125 G C -2.739 171.761 174.900 -0.667 0.000 1.413 125 G CA -0.602 43.520 45.100 -1.630 0.000 0.817 125 G HN 0.206 nan 8.290 nan 0.000 0.546 126 L N 0.305 121.354 121.223 -0.289 0.000 2.408 126 L HA 0.796 5.136 4.340 -0.000 0.000 0.268 126 L C -1.034 175.968 176.870 0.220 0.000 0.986 126 L CA -0.925 53.951 54.840 0.061 0.000 0.820 126 L CB 1.794 43.797 42.059 -0.094 0.000 1.303 126 L HN 0.472 nan 8.230 nan 0.000 0.411 127 I N 4.858 125.566 120.570 0.230 0.000 2.328 127 I HA 0.554 4.724 4.170 -0.000 0.000 0.287 127 I C 0.128 176.280 176.117 0.059 0.000 1.012 127 I CA -0.475 60.918 61.300 0.155 0.000 1.195 127 I CB 0.959 39.032 38.000 0.122 0.000 1.350 127 I HN 0.766 nan 8.210 nan 0.000 0.464 128 A N 5.303 128.149 122.820 0.044 0.000 2.271 128 A HA 0.547 4.867 4.320 -0.000 0.000 0.317 128 A C -0.494 177.116 177.584 0.043 0.000 1.245 128 A CA -0.551 51.516 52.037 0.050 0.000 0.857 128 A CB 0.820 19.930 19.000 0.184 0.000 1.175 128 A HN 0.668 nan 8.150 nan 0.000 0.512 129 D N 1.974 122.369 120.400 -0.009 0.000 2.217 129 D HA 0.697 5.337 4.640 -0.000 0.000 0.243 129 D C 0.387 176.676 176.300 -0.020 0.000 1.054 129 D CA 0.574 54.560 54.000 -0.023 0.000 0.838 129 D CB 1.370 42.143 40.800 -0.046 0.000 1.162 129 D HN 0.814 nan 8.370 nan 0.000 0.472 130 G N 2.875 111.663 108.800 -0.019 0.000 2.435 130 G HA2 0.106 4.066 3.960 -0.000 0.000 0.228 130 G HA3 0.106 4.066 3.960 -0.000 0.000 0.228 130 G C 0.067 174.944 174.900 -0.039 0.000 1.198 130 G CA -0.455 44.636 45.100 -0.016 0.000 0.948 130 G HN 0.299 nan 8.290 nan 0.000 0.487 131 R N -0.034 120.447 120.500 -0.031 0.000 2.194 131 R HA 0.202 4.542 4.340 -0.000 0.000 0.194 131 R C 0.724 177.043 176.300 0.031 0.000 0.985 131 R CA 1.424 57.509 56.100 -0.025 0.000 1.104 131 R CB -0.026 30.229 30.300 -0.074 0.000 1.092 131 R HN 0.632 nan 8.270 nan 0.000 0.555 132 D N -0.057 120.354 120.400 0.018 0.000 2.593 132 D HA 0.057 4.697 4.640 -0.000 0.000 0.241 132 D C 1.161 177.482 176.300 0.035 0.000 1.257 132 D CA -0.075 53.944 54.000 0.031 0.000 0.828 132 D CB 0.306 41.109 40.800 0.005 0.000 1.049 132 D HN -0.154 nan 8.370 nan 0.000 0.490 133 M N 0.589 120.229 119.600 0.067 0.000 2.117 133 M HA 0.080 4.560 4.480 -0.000 0.000 0.262 133 M C 2.113 178.516 176.300 0.171 0.000 1.065 133 M CA 1.568 56.940 55.300 0.120 0.000 1.114 133 M CB -1.346 31.371 32.600 0.194 0.000 1.361 133 M HN 0.295 nan 8.290 nan 0.000 0.408 134 G N -0.678 108.214 108.800 0.152 0.000 2.777 134 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.211 134 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.211 134 G C 1.497 176.461 174.900 0.107 0.000 1.149 134 G CA 1.117 46.308 45.100 0.151 0.000 0.785 134 G HN 0.560 nan 8.290 nan 0.000 0.536 135 T N -3.085 111.515 114.554 0.078 0.000 3.018 135 T HA 0.207 4.557 4.350 -0.000 0.000 0.246 135 T C 1.830 176.545 174.700 0.026 0.000 1.026 135 T CA 0.934 63.063 62.100 0.047 0.000 1.081 135 T CB 0.497 69.386 68.868 0.036 0.000 0.970 135 T HN -0.036 nan 8.240 nan 0.000 0.475 136 V N 0.274 120.192 119.914 0.007 0.000 3.103 136 V HA 0.200 4.320 4.120 -0.000 0.000 0.229 136 V C 2.557 178.600 176.094 -0.085 0.000 1.304 136 V CA 0.213 62.499 62.300 -0.024 0.000 1.298 136 V CB 0.444 32.255 31.823 -0.020 0.000 1.093 136 V HN 0.256 nan 8.190 nan 0.000 0.489 137 V N -0.558 119.256 119.914 -0.165 0.000 2.323 137 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 137 V C 0.903 176.631 176.094 -0.610 0.000 1.041 137 V CA 1.792 63.822 62.300 -0.451 0.000 1.025 137 V CB -0.416 31.029 31.823 -0.630 0.000 0.656 137 V HN 0.504 nan 8.190 nan 0.000 0.451 138 F N 0.662 120.638 119.950 0.044 0.000 2.542 138 F HA 0.399 4.926 4.527 -0.000 0.000 0.323 138 F C -1.500 174.328 175.800 0.047 0.000 1.411 138 F CA -2.707 55.320 58.000 0.045 0.000 1.124 138 F CB 0.416 39.446 39.000 0.050 0.000 1.331 138 F HN 0.085 nan 8.300 nan 0.000 0.560 139 P HA -0.178 nan 4.420 nan 0.000 0.219 139 P C 0.806 178.176 177.300 0.116 0.000 1.146 139 P CA 1.474 64.641 63.100 0.112 0.000 0.808 139 P CB 0.196 31.936 31.700 0.067 0.000 0.779 140 D N -0.320 120.159 120.400 0.131 0.000 2.319 140 D HA 0.109 4.749 4.640 -0.000 0.000 0.230 140 D C 0.461 176.824 176.300 0.106 0.000 1.094 140 D CA -0.465 53.597 54.000 0.103 0.000 0.856 140 D CB -0.845 40.008 40.800 0.089 0.000 0.915 140 D HN 0.025 nan 8.370 nan 0.000 0.517 141 A N 2.204 125.105 122.820 0.135 0.000 2.548 141 A HA 0.196 4.516 4.320 -0.000 0.000 0.247 141 A C -0.890 176.757 177.584 0.106 0.000 1.067 141 A CA -0.740 51.367 52.037 0.116 0.000 0.757 141 A CB 0.345 19.433 19.000 0.146 0.000 0.996 141 A HN 0.137 nan 8.150 nan 0.000 0.504 142 P HA 0.004 nan 4.420 nan 0.000 0.225 142 P C -0.027 177.345 177.300 0.120 0.000 1.156 142 P CA 0.898 64.054 63.100 0.093 0.000 0.787 142 P CB 0.100 31.849 31.700 0.083 0.000 0.802 143 V N 0.846 120.853 119.914 0.155 0.000 2.482 143 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 143 V C -0.164 176.050 176.094 0.200 0.000 1.026 143 V CA -0.625 61.808 62.300 0.221 0.000 0.856 143 V CB 2.220 34.169 31.823 0.210 0.000 1.001 143 V HN -0.087 nan 8.190 nan 0.000 0.424 144 K N 5.704 126.229 120.400 0.208 0.000 2.376 144 K HA 0.758 5.078 4.320 -0.000 0.000 0.257 144 K C -1.292 175.332 176.600 0.041 0.000 0.939 144 K CA -0.525 55.839 56.287 0.128 0.000 0.809 144 K CB 2.708 35.283 32.500 0.125 0.000 1.121 144 K HN 0.512 nan 8.250 nan 0.000 0.425 145 I N 2.668 123.253 120.570 0.025 0.000 2.545 145 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 145 I C -1.181 174.971 176.117 0.058 0.000 1.040 145 I CA -0.936 60.340 61.300 -0.040 0.000 1.068 145 I CB 1.470 39.423 38.000 -0.079 0.000 1.251 145 I HN 0.513 nan 8.210 nan 0.000 0.424 146 F N 7.408 127.302 119.950 -0.092 0.000 2.434 146 F HA 0.477 5.004 4.527 -0.000 0.000 0.355 146 F C -0.970 174.792 175.800 -0.063 0.000 1.115 146 F CA -0.781 57.183 58.000 -0.060 0.000 1.010 146 F CB 1.131 40.100 39.000 -0.052 0.000 1.234 146 F HN 0.236 nan 8.300 nan 0.000 0.439 147 L N 6.262 127.275 121.223 -0.350 0.000 2.265 147 L HA 0.459 4.798 4.340 -0.000 0.000 0.288 147 L C -0.850 175.835 176.870 -0.309 0.000 1.058 147 L CA 0.426 55.123 54.840 -0.239 0.000 0.809 147 L CB 0.496 42.441 42.059 -0.189 0.000 1.179 147 L HN 0.604 nan 8.230 nan 0.000 0.429 148 D N 3.502 123.828 120.400 -0.122 0.000 2.559 148 D HA 0.896 5.536 4.640 -0.000 0.000 0.250 148 D C -1.667 174.620 176.300 -0.021 0.000 1.135 148 D CA -0.004 53.957 54.000 -0.064 0.000 0.955 148 D CB 2.389 43.245 40.800 0.094 0.000 1.442 148 D HN 0.789 nan 8.370 nan 0.000 0.471 149 A N 0.236 123.052 122.820 -0.006 0.000 2.599 149 A HA 0.547 4.867 4.320 -0.000 0.000 0.294 149 A C -0.579 177.016 177.584 0.020 0.000 1.055 149 A CA -0.285 51.756 52.037 0.007 0.000 0.683 149 A CB 0.595 19.593 19.000 -0.005 0.000 1.278 149 A HN 0.652 nan 8.150 nan 0.000 0.412 150 S N 0.883 116.602 115.700 0.032 0.000 2.566 150 S HA 0.261 4.731 4.470 -0.000 0.000 0.280 150 S C 1.116 175.740 174.600 0.041 0.000 1.343 150 S CA 0.517 58.742 58.200 0.040 0.000 1.036 150 S CB 0.809 64.040 63.200 0.051 0.000 0.866 150 S HN 1.153 nan 8.310 nan 0.000 0.526 151 S N 2.330 118.051 115.700 0.035 0.000 2.383 151 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 151 S C 2.477 177.104 174.600 0.044 0.000 1.030 151 S CA 1.513 59.724 58.200 0.018 0.000 1.002 151 S CB -1.177 62.024 63.200 0.003 0.000 0.829 151 S HN 0.976 nan 8.310 nan 0.000 0.467 152 E N 1.522 121.784 120.200 0.103 0.000 2.051 152 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 152 E C 1.794 178.557 176.600 0.271 0.000 0.991 152 E CA 1.679 58.218 56.400 0.232 0.000 0.799 152 E CB -0.893 28.943 29.700 0.227 0.000 0.748 152 E HN 0.602 nan 8.360 nan 0.000 0.449 153 E N 0.349 120.654 120.200 0.176 0.000 2.072 153 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 153 E C 2.222 178.906 176.600 0.141 0.000 0.985 153 E CA 1.465 57.964 56.400 0.165 0.000 0.801 153 E CB -0.173 29.579 29.700 0.086 0.000 0.750 153 E HN 0.522 nan 8.360 nan 0.000 0.452 154 R N -0.284 120.265 120.500 0.082 0.000 2.115 154 R HA 0.020 4.360 4.340 -0.000 0.000 0.230 154 R C 2.275 178.601 176.300 0.044 0.000 1.111 154 R CA 1.027 57.151 56.100 0.041 0.000 0.976 154 R CB -0.260 30.041 30.300 0.001 0.000 0.870 154 R HN 0.230 nan 8.270 nan 0.000 0.445 155 A N -0.026 122.817 122.820 0.039 0.000 1.897 155 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 155 A C 1.844 179.514 177.584 0.143 0.000 1.181 155 A CA 1.183 53.188 52.037 -0.053 0.000 0.620 155 A CB -0.644 18.134 19.000 -0.370 0.000 0.821 155 A HN 0.412 nan 8.150 nan 0.000 0.443 156 H N -0.580 118.635 119.070 0.241 0.000 2.353 156 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 156 H C 2.402 177.811 175.328 0.134 0.000 1.090 156 H CA 1.312 57.534 56.048 0.289 0.000 1.327 156 H CB 0.084 29.990 29.762 0.240 0.000 1.383 156 H HN 0.406 nan 8.280 nan 0.000 0.508 157 R N 0.020 120.632 120.500 0.187 0.000 2.096 157 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 157 R C 2.544 178.889 176.300 0.076 0.000 1.127 157 R CA 1.257 57.397 56.100 0.066 0.000 0.968 157 R CB -0.136 30.178 30.300 0.024 0.000 0.861 157 R HN 0.323 nan 8.270 nan 0.000 0.440 158 R N 0.818 121.365 120.500 0.078 0.000 2.090 158 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 158 R C 2.270 178.618 176.300 0.080 0.000 1.110 158 R CA 1.200 57.331 56.100 0.051 0.000 0.973 158 R CB -0.104 30.203 30.300 0.012 0.000 0.869 158 R HN 0.159 nan 8.270 nan 0.000 0.440 159 M N 0.583 120.261 119.600 0.130 0.000 2.080 159 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 159 M C 1.801 178.190 176.300 0.148 0.000 1.068 159 M CA 1.690 57.082 55.300 0.153 0.000 1.109 159 M CB -0.026 32.716 32.600 0.238 0.000 1.342 159 M HN 0.228 nan 8.290 nan 0.000 0.405 160 L N 0.103 121.422 121.223 0.160 0.000 2.131 160 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 160 L C 3.126 180.046 176.870 0.082 0.000 1.092 160 L CA 1.751 56.657 54.840 0.111 0.000 0.759 160 L CB -1.265 40.838 42.059 0.073 0.000 0.903 160 L HN 0.542 nan 8.230 nan 0.000 0.435 161 Q N 0.203 120.049 119.800 0.076 0.000 2.079 161 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 161 Q C 2.095 178.157 176.000 0.103 0.000 0.974 161 Q CA 1.614 57.459 55.803 0.070 0.000 0.840 161 Q CB -0.850 27.919 28.738 0.052 0.000 0.898 161 Q HN 0.564 nan 8.270 nan 0.000 0.430 162 L N -0.080 121.214 121.223 0.118 0.000 2.109 162 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 162 L C 2.919 179.908 176.870 0.199 0.000 1.086 162 L CA 1.302 56.254 54.840 0.188 0.000 0.760 162 L CB -0.255 41.893 42.059 0.148 0.000 0.910 162 L HN 0.522 nan 8.230 nan 0.000 0.437 163 Q N -0.301 119.577 119.800 0.130 0.000 2.119 163 Q HA -0.251 4.089 4.340 -0.000 0.000 0.201 163 Q C 2.042 178.078 176.000 0.060 0.000 0.972 163 Q CA 1.357 57.215 55.803 0.091 0.000 0.847 163 Q CB -0.079 28.709 28.738 0.082 0.000 0.903 163 Q HN 0.469 nan 8.270 nan 0.000 0.433 164 E N 0.889 121.128 120.200 0.066 0.000 2.077 164 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 164 E C 1.211 177.827 176.600 0.028 0.000 0.989 164 E CA 0.857 57.282 56.400 0.042 0.000 0.800 164 E CB 0.277 30.005 29.700 0.047 0.000 0.746 164 E HN 0.052 nan 8.360 nan 0.000 0.452 165 K N -0.500 119.940 120.400 0.067 0.000 2.487 165 K HA 0.043 4.362 4.320 -0.000 0.000 0.192 165 K C 0.839 177.299 176.600 -0.233 0.000 1.027 165 K CA 0.758 57.058 56.287 0.021 0.000 1.054 165 K CB 0.376 33.040 32.500 0.273 0.000 0.824 165 K HN 0.312 nan 8.250 nan 0.000 0.510 166 G N 1.686 110.396 108.800 -0.150 0.000 2.256 166 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.272 166 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.272 166 G C -0.350 174.329 174.900 -0.368 0.000 1.076 166 G CA -0.215 44.745 45.100 -0.234 0.000 0.882 166 G HN 0.229 nan 8.290 nan 0.000 0.497 167 F N 0.693 120.653 119.950 0.017 0.000 2.450 167 F HA 0.574 5.100 4.527 -0.000 0.000 0.332 167 F C 1.080 176.890 175.800 0.017 0.000 1.093 167 F CA -0.784 57.225 58.000 0.015 0.000 1.003 167 F CB 1.964 40.972 39.000 0.014 0.000 1.151 167 F HN 0.066 nan 8.300 nan 0.000 0.474 168 S N 2.775 118.604 115.700 0.215 0.000 2.498 168 S HA 0.470 4.940 4.470 -0.000 0.000 0.281 168 S C -0.371 174.295 174.600 0.110 0.000 1.265 168 S CA -0.548 57.727 58.200 0.124 0.000 1.071 168 S CB 0.315 63.572 63.200 0.094 0.000 0.894 168 S HN 0.505 nan 8.310 nan 0.000 0.491 169 V N 0.822 120.788 119.914 0.086 0.000 3.178 169 V HA 0.776 4.896 4.120 -0.000 0.000 0.302 169 V C -1.405 174.728 176.094 0.064 0.000 1.262 169 V CA -1.276 61.065 62.300 0.068 0.000 1.030 169 V CB 2.406 34.274 31.823 0.075 0.000 1.074 169 V HN 0.862 nan 8.190 nan 0.000 0.438 170 N N 0.820 119.553 118.700 0.055 0.000 2.287 170 N HA 0.324 5.064 4.740 -0.000 0.000 0.289 170 N C 0.012 175.574 175.510 0.087 0.000 1.066 170 N CA -0.622 52.473 53.050 0.075 0.000 0.841 170 N CB 2.330 40.851 38.487 0.057 0.000 1.599 170 N HN 0.703 nan 8.380 nan 0.000 0.476 171 F N 2.204 122.138 119.950 -0.026 0.000 2.087 171 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 171 F C 1.745 177.526 175.800 -0.031 0.000 1.100 171 F CA 2.112 60.087 58.000 -0.042 0.000 1.226 171 F CB 0.116 39.067 39.000 -0.082 0.000 0.983 171 F HN 0.623 nan 8.300 nan 0.000 0.479 172 E N -0.095 120.156 120.200 0.085 0.000 2.097 172 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 172 E C 2.249 178.788 176.600 -0.102 0.000 1.000 172 E CA 1.714 58.111 56.400 -0.006 0.000 0.804 172 E CB -0.443 29.288 29.700 0.052 0.000 0.740 172 E HN 0.440 nan 8.360 nan 0.000 0.454 173 R N 0.365 120.819 120.500 -0.077 0.000 2.062 173 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 173 R C 2.227 178.448 176.300 -0.131 0.000 1.128 173 R CA 0.938 56.989 56.100 -0.081 0.000 0.960 173 R CB -0.246 30.027 30.300 -0.044 0.000 0.855 173 R HN 0.169 nan 8.270 nan 0.000 0.432 174 L N 0.838 121.959 121.223 -0.169 0.000 2.079 174 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 174 L C 2.491 179.199 176.870 -0.271 0.000 1.081 174 L CA 0.854 55.576 54.840 -0.196 0.000 0.752 174 L CB -0.573 41.373 42.059 -0.187 0.000 0.896 174 L HN 0.308 nan 8.230 nan 0.000 0.433 175 L N 0.209 121.171 121.223 -0.435 0.000 2.056 175 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 175 L C 2.650 179.395 176.870 -0.209 0.000 1.078 175 L CA 1.925 56.520 54.840 -0.408 0.000 0.749 175 L CB -0.664 41.037 42.059 -0.598 0.000 0.901 175 L HN 0.112 nan 8.230 nan 0.000 0.433 176 A N -0.731 121.989 122.820 -0.167 0.000 1.902 176 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 176 A C 2.159 179.690 177.584 -0.089 0.000 1.181 176 A CA 1.790 53.767 52.037 -0.100 0.000 0.623 176 A CB -0.650 18.305 19.000 -0.075 0.000 0.818 176 A HN 0.595 nan 8.150 nan 0.000 0.443 177 E N -0.383 119.759 120.200 -0.097 0.000 2.085 177 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 177 E C 1.896 178.447 176.600 -0.081 0.000 0.994 177 E CA 1.300 57.652 56.400 -0.081 0.000 0.801 177 E CB -0.285 29.366 29.700 -0.081 0.000 0.743 177 E HN 0.693 nan 8.360 nan 0.000 0.453 178 I N 1.061 121.573 120.570 -0.096 0.000 2.252 178 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 178 I C 2.177 178.252 176.117 -0.070 0.000 1.102 178 I CA 1.232 62.481 61.300 -0.084 0.000 1.385 178 I CB -0.118 37.825 38.000 -0.095 0.000 1.064 178 I HN 0.035 nan 8.210 nan 0.000 0.414 179 K N 0.112 120.470 120.400 -0.070 0.000 2.097 179 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 179 K C 2.088 178.659 176.600 -0.048 0.000 1.050 179 K CA 0.927 57.182 56.287 -0.052 0.000 0.938 179 K CB -0.149 32.322 32.500 -0.048 0.000 0.718 179 K HN 0.228 nan 8.250 nan 0.000 0.442 180 E N 1.644 121.812 120.200 -0.054 0.000 2.051 180 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 180 E C 2.118 178.684 176.600 -0.056 0.000 0.991 180 E CA 1.299 57.669 56.400 -0.051 0.000 0.799 180 E CB 0.087 29.756 29.700 -0.052 0.000 0.748 180 E HN 0.172 nan 8.360 nan 0.000 0.449 181 R N 0.370 120.834 120.500 -0.061 0.000 2.066 181 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 181 R C 1.955 178.215 176.300 -0.066 0.000 1.131 181 R CA 1.860 57.919 56.100 -0.068 0.000 0.955 181 R CB -0.068 30.191 30.300 -0.070 0.000 0.851 181 R HN 0.068 nan 8.270 nan 0.000 0.432 182 D N 0.564 120.930 120.400 -0.056 0.000 2.144 182 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 182 D C 1.310 177.587 176.300 -0.038 0.000 0.984 182 D CA 1.166 55.139 54.000 -0.045 0.000 0.834 182 D CB -0.295 40.485 40.800 -0.033 0.000 0.955 182 D HN 0.271 nan 8.370 nan 0.000 0.465 183 D N 0.527 120.904 120.400 -0.039 0.000 2.104 183 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 183 D C 2.209 178.483 176.300 -0.043 0.000 0.994 183 D CA 0.720 54.699 54.000 -0.035 0.000 0.830 183 D CB -0.027 40.752 40.800 -0.034 0.000 0.959 183 D HN 0.100 nan 8.370 nan 0.000 0.452 184 R N 0.889 121.355 120.500 -0.057 0.000 2.083 184 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 184 R C 1.682 177.936 176.300 -0.077 0.000 1.137 184 R CA 1.070 57.127 56.100 -0.072 0.000 0.951 184 R CB -0.821 29.426 30.300 -0.089 0.000 0.851 184 R HN 0.297 nan 8.270 nan 0.000 0.434 185 D N 0.307 120.660 120.400 -0.078 0.000 2.144 185 D HA -0.120 4.519 4.640 -0.000 0.000 0.199 185 D C 2.002 178.272 176.300 -0.050 0.000 0.984 185 D CA 1.093 55.044 54.000 -0.081 0.000 0.834 185 D CB -0.150 40.599 40.800 -0.085 0.000 0.955 185 D HN 0.246 nan 8.370 nan 0.000 0.465 186 R N 0.049 120.530 120.500 -0.032 0.000 2.161 186 R HA 0.103 4.443 4.340 -0.000 0.000 0.213 186 R C 1.322 177.608 176.300 -0.022 0.000 1.055 186 R CA 0.442 56.533 56.100 -0.014 0.000 0.996 186 R CB 0.143 30.443 30.300 -0.000 0.000 0.901 186 R HN 0.096 nan 8.270 nan 0.000 0.456 187 N N 1.243 119.924 118.700 -0.031 0.000 2.325 187 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 187 N C 0.020 175.509 175.510 -0.034 0.000 1.088 187 N CA 0.168 53.200 53.050 -0.030 0.000 0.879 187 N CB 0.179 38.648 38.487 -0.030 0.000 0.983 187 N HN 0.264 nan 8.380 nan 0.000 0.471 188 R N 0.541 121.014 120.500 -0.045 0.000 2.679 188 R HA 0.317 4.657 4.340 -0.000 0.000 0.268 188 R C 0.980 177.262 176.300 -0.030 0.000 1.044 188 R CA 0.309 56.380 56.100 -0.048 0.000 1.105 188 R CB 0.455 30.713 30.300 -0.070 0.000 0.989 188 R HN -0.149 nan 8.270 nan 0.000 0.447 189 A N 3.570 126.378 122.820 -0.021 0.000 1.933 189 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 189 A C 0.814 178.395 177.584 -0.005 0.000 1.175 189 A CA 0.932 52.964 52.037 -0.009 0.000 0.628 189 A CB 0.114 19.114 19.000 0.001 0.000 0.814 189 A HN 0.450 nan 8.150 nan 0.000 0.444 190 V N -1.296 118.615 119.914 -0.005 0.000 2.513 190 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 190 V C 0.804 176.894 176.094 -0.008 0.000 1.035 190 V CA -0.230 62.071 62.300 0.001 0.000 0.889 190 V CB 0.774 32.608 31.823 0.018 0.000 0.988 190 V HN 1.223 nan 8.190 nan 0.000 0.440 191 A N 5.049 127.866 122.820 -0.005 0.000 2.560 191 A HA -0.102 4.218 4.320 -0.000 0.000 0.299 191 A C -1.558 176.014 177.584 -0.021 0.000 1.484 191 A CA 0.426 52.457 52.037 -0.009 0.000 0.749 191 A CB -1.720 17.277 19.000 -0.005 0.000 1.072 191 A HN 0.632 nan 8.150 nan 0.000 0.426 192 P HA 0.363 nan 4.420 nan 0.000 0.274 192 P C 0.126 177.427 177.300 0.001 0.000 1.231 192 P CA -0.469 62.618 63.100 -0.020 0.000 0.790 192 P CB 0.765 32.454 31.700 -0.018 0.000 0.951 193 L N 3.842 125.071 121.223 0.009 0.000 2.530 193 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 193 L C -0.488 176.439 176.870 0.095 0.000 1.141 193 L CA 0.221 55.104 54.840 0.071 0.000 0.905 193 L CB -0.478 41.620 42.059 0.064 0.000 1.202 193 L HN 0.206 nan 8.230 nan 0.000 0.473 194 V N 7.360 127.336 119.914 0.103 0.000 3.000 194 V HA 0.586 4.706 4.120 -0.000 0.000 0.300 194 V C -2.456 173.543 176.094 -0.158 0.000 1.251 194 V CA -1.190 61.083 62.300 -0.046 0.000 0.972 194 V CB 2.717 34.504 31.823 -0.060 0.000 1.065 194 V HN 0.828 nan 8.190 nan 0.000 0.431 195 P HA 0.346 nan 4.420 nan 0.000 0.271 195 P C -0.415 176.751 177.300 -0.225 0.000 1.216 195 P CA 0.012 62.724 63.100 -0.647 0.000 0.776 195 P CB 1.204 32.216 31.700 -1.148 0.000 0.881 196 A N 2.826 125.601 122.820 -0.075 0.000 2.425 196 A HA 0.387 4.707 4.320 -0.000 0.000 0.242 196 A C 1.733 179.290 177.584 -0.044 0.000 1.077 196 A CA 0.257 52.281 52.037 -0.022 0.000 0.781 196 A CB -0.238 18.785 19.000 0.039 0.000 1.020 196 A HN 0.605 nan 8.150 nan 0.000 0.494 197 A N 1.186 123.990 122.820 -0.027 0.000 1.940 197 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 197 A C 1.324 178.905 177.584 -0.003 0.000 1.176 197 A CA 1.918 53.940 52.037 -0.025 0.000 0.631 197 A CB -0.461 18.533 19.000 -0.011 0.000 0.814 197 A HN 0.866 nan 8.150 nan 0.000 0.446 198 D N -0.362 120.051 120.400 0.023 0.000 2.325 198 D HA 0.383 5.023 4.640 -0.000 0.000 0.225 198 D C 0.462 176.806 176.300 0.073 0.000 1.096 198 D CA 0.521 54.553 54.000 0.054 0.000 0.844 198 D CB -0.358 40.484 40.800 0.069 0.000 0.925 198 D HN 0.355 nan 8.370 nan 0.000 0.513 199 A N 1.100 123.940 122.820 0.034 0.000 2.327 199 A HA 0.407 4.727 4.320 -0.000 0.000 0.283 199 A C -0.029 177.532 177.584 -0.037 0.000 1.127 199 A CA -0.678 51.373 52.037 0.022 0.000 0.810 199 A CB 0.816 19.845 19.000 0.047 0.000 1.066 199 A HN 0.314 nan 8.150 nan 0.000 0.492 200 L N 4.265 125.385 121.223 -0.171 0.000 2.278 200 L HA 0.356 4.696 4.340 -0.000 0.000 0.287 200 L C -0.526 176.258 176.870 -0.142 0.000 1.072 200 L CA 0.107 54.775 54.840 -0.287 0.000 0.819 200 L CB 0.641 42.151 42.059 -0.915 0.000 1.176 200 L HN 0.432 nan 8.230 nan 0.000 0.435 201 V N 7.341 127.225 119.914 -0.050 0.000 2.432 201 V HA 0.219 4.339 4.120 -0.000 0.000 0.271 201 V C 0.540 176.640 176.094 0.011 0.000 1.046 201 V CA -0.401 61.926 62.300 0.044 0.000 0.945 201 V CB 1.241 33.090 31.823 0.045 0.000 0.992 201 V HN 0.557 nan 8.190 nan 0.000 0.471 202 L N 5.139 126.373 121.223 0.018 0.000 2.283 202 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 202 L C -0.143 176.731 176.870 0.007 0.000 1.033 202 L CA -0.337 54.496 54.840 -0.012 0.000 0.848 202 L CB 0.939 42.970 42.059 -0.046 0.000 1.226 202 L HN 0.595 nan 8.230 nan 0.000 0.429 203 D N 2.243 122.651 120.400 0.014 0.000 2.422 203 D HA 0.042 4.682 4.640 -0.000 0.000 0.227 203 D C 0.863 177.165 176.300 0.002 0.000 1.190 203 D CA 0.087 54.098 54.000 0.018 0.000 0.905 203 D CB 1.405 42.219 40.800 0.024 0.000 1.034 203 D HN 0.483 nan 8.370 nan 0.000 0.507 204 S N 0.296 115.992 115.700 -0.007 0.000 2.614 204 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 204 S C 1.525 176.121 174.600 -0.008 0.000 0.952 204 S CA -0.429 57.764 58.200 -0.013 0.000 0.949 204 S CB 0.334 63.519 63.200 -0.025 0.000 0.786 204 S HN 0.215 nan 8.310 nan 0.000 0.478 205 T N 2.995 117.549 114.554 0.001 0.000 2.699 205 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 205 T C 1.644 176.345 174.700 0.002 0.000 1.036 205 T CA 2.189 64.293 62.100 0.008 0.000 1.147 205 T CB -0.597 68.282 68.868 0.018 0.000 0.862 205 T HN 0.832 nan 8.240 nan 0.000 0.446 206 T N -0.882 113.672 114.554 -0.001 0.000 3.296 206 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 206 T C 0.045 174.740 174.700 -0.009 0.000 1.014 206 T CA -0.421 61.677 62.100 -0.005 0.000 0.920 206 T CB -0.334 68.533 68.868 -0.001 0.000 1.143 206 T HN 0.146 nan 8.240 nan 0.000 0.522 207 L N 2.552 123.768 121.223 -0.011 0.000 2.317 207 L HA 0.618 4.957 4.340 -0.000 0.000 0.281 207 L C 0.814 177.673 176.870 -0.017 0.000 1.024 207 L CA -1.014 53.819 54.840 -0.013 0.000 0.810 207 L CB 1.892 43.943 42.059 -0.013 0.000 1.240 207 L HN 0.369 nan 8.230 nan 0.000 0.427 208 S N 2.104 117.794 115.700 -0.017 0.000 2.624 208 S HA 0.299 4.769 4.470 -0.000 0.000 0.263 208 S C 1.227 175.814 174.600 -0.021 0.000 1.287 208 S CA -0.589 57.600 58.200 -0.019 0.000 0.990 208 S CB 0.913 64.103 63.200 -0.017 0.000 0.950 208 S HN 0.533 nan 8.310 nan 0.000 0.561 209 I N 0.842 121.399 120.570 -0.021 0.000 2.127 209 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 209 I C 2.563 178.667 176.117 -0.021 0.000 1.075 209 I CA 1.505 62.792 61.300 -0.022 0.000 1.334 209 I CB -0.449 37.539 38.000 -0.020 0.000 1.040 209 I HN 0.661 nan 8.210 nan 0.000 0.405 210 E N 0.626 120.814 120.200 -0.019 0.000 2.204 210 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 210 E C 2.135 178.724 176.600 -0.018 0.000 0.990 210 E CA 1.086 57.475 56.400 -0.018 0.000 0.821 210 E CB -0.227 29.464 29.700 -0.015 0.000 0.750 210 E HN 0.630 nan 8.360 nan 0.000 0.477 211 Q N 0.078 119.868 119.800 -0.017 0.000 2.083 211 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 211 Q C 2.391 178.381 176.000 -0.017 0.000 0.969 211 Q CA 1.074 56.868 55.803 -0.014 0.000 0.838 211 Q CB -0.020 28.710 28.738 -0.013 0.000 0.900 211 Q HN 0.091 nan 8.270 nan 0.000 0.436 212 V N 1.403 121.304 119.914 -0.021 0.000 2.295 212 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 212 V C 2.186 178.263 176.094 -0.028 0.000 1.049 212 V CA 1.684 63.968 62.300 -0.027 0.000 1.024 212 V CB -0.503 31.301 31.823 -0.033 0.000 0.648 212 V HN 0.346 nan 8.190 nan 0.000 0.447 213 I N -0.221 120.332 120.570 -0.029 0.000 2.163 213 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 213 I C 2.726 178.826 176.117 -0.028 0.000 1.085 213 I CA 1.813 63.094 61.300 -0.032 0.000 1.347 213 I CB -0.501 37.480 38.000 -0.032 0.000 1.044 213 I HN 0.368 nan 8.210 nan 0.000 0.408 214 E N 1.753 121.940 120.200 -0.022 0.000 2.077 214 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 214 E C 2.076 178.672 176.600 -0.006 0.000 0.989 214 E CA 1.524 57.915 56.400 -0.016 0.000 0.800 214 E CB 0.062 29.754 29.700 -0.013 0.000 0.746 214 E HN 0.470 nan 8.360 nan 0.000 0.452 215 K N 0.010 120.408 120.400 -0.004 0.000 2.057 215 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 215 K C 2.238 178.854 176.600 0.026 0.000 1.050 215 K CA 1.057 57.350 56.287 0.011 0.000 0.935 215 K CB -0.154 32.346 32.500 -0.001 0.000 0.715 215 K HN 0.078 nan 8.250 nan 0.000 0.439 216 A N 1.490 124.309 122.820 -0.001 0.000 1.933 216 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 216 A C 2.115 179.716 177.584 0.028 0.000 1.175 216 A CA 1.217 53.255 52.037 0.002 0.000 0.628 216 A CB -0.592 18.389 19.000 -0.032 0.000 0.814 216 A HN 0.148 nan 8.150 nan 0.000 0.444 217 L N -1.185 120.032 121.223 -0.009 0.000 2.093 217 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 217 L C 3.394 180.257 176.870 -0.012 0.000 1.085 217 L CA 1.361 56.179 54.840 -0.037 0.000 0.755 217 L CB -0.805 41.218 42.059 -0.059 0.000 0.904 217 L HN 0.630 nan 8.230 nan 0.000 0.435 218 Q N -0.352 119.459 119.800 0.018 0.000 2.050 218 Q HA -0.304 4.036 4.340 -0.000 0.000 0.202 218 Q C 1.947 177.974 176.000 0.045 0.000 0.980 218 Q CA 2.073 57.889 55.803 0.022 0.000 0.840 218 Q CB -1.446 27.311 28.738 0.031 0.000 0.898 218 Q HN 0.636 nan 8.270 nan 0.000 0.424 219 Y N 0.729 121.009 120.300 -0.032 0.000 2.145 219 Y HA -0.005 4.545 4.550 -0.000 0.000 0.286 219 Y C 2.709 178.592 175.900 -0.028 0.000 1.145 219 Y CA 1.882 59.969 58.100 -0.022 0.000 1.148 219 Y CB -0.509 37.943 38.460 -0.013 0.000 0.981 219 Y HN 0.389 nan 8.280 nan 0.000 0.507 220 A N 0.581 123.483 122.820 0.137 0.000 1.902 220 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 220 A C 2.271 179.808 177.584 -0.078 0.000 1.181 220 A CA 1.859 53.910 52.037 0.023 0.000 0.623 220 A CB -0.641 18.346 19.000 -0.020 0.000 0.818 220 A HN 0.546 nan 8.150 nan 0.000 0.443 221 R N -0.846 119.605 120.500 -0.081 0.000 2.096 221 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 221 R C 2.540 178.791 176.300 -0.081 0.000 1.127 221 R CA 1.544 57.595 56.100 -0.081 0.000 0.968 221 R CB -0.298 29.960 30.300 -0.070 0.000 0.861 221 R HN 0.800 nan 8.270 nan 0.000 0.440 222 Q N 0.938 120.672 119.800 -0.111 0.000 2.046 222 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 222 Q C 1.870 177.779 176.000 -0.151 0.000 0.975 222 Q CA 1.557 57.283 55.803 -0.128 0.000 0.836 222 Q CB 0.123 28.766 28.738 -0.159 0.000 0.896 222 Q HN -0.037 nan 8.270 nan 0.000 0.428 223 K N 0.184 120.448 120.400 -0.227 0.000 2.057 223 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 223 K C 1.924 178.479 176.600 -0.075 0.000 1.050 223 K CA 1.217 57.389 56.287 -0.191 0.000 0.935 223 K CB -0.171 32.165 32.500 -0.272 0.000 0.715 223 K HN 0.236 nan 8.250 nan 0.000 0.439 224 L N -0.640 120.559 121.223 -0.041 0.000 2.056 224 L HA 0.172 4.512 4.340 -0.000 0.000 0.202 224 L C 0.965 177.846 176.870 0.018 0.000 1.086 224 L CA 0.446 55.300 54.840 0.024 0.000 0.758 224 L CB -0.641 41.462 42.059 0.072 0.000 0.912 224 L HN 0.360 nan 8.230 nan 0.000 0.446 225 A N 0.000 122.820 122.820 0.001 0.000 2.254 225 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 225 A CA 0.000 52.038 52.037 0.001 0.000 0.836 225 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486