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 2ak3_1_A DATA FIRST_RESID 0 DATA SEQUENCE GASARLLRAA IMGAPGSGKG TVSSRITKHF ELKHLSSGDL LRDNMLRGTE DATA SEQUENCE IGVLAKTFID QGKLIPDDVM TRLVLHELKN LTQYNWLLDG FPRTLPQAEA DATA SEQUENCE LDRAYQIDTV INLNVPFEVI KQRLTARWIH PGSGRVYNIE FNPPKTMGID DATA SEQUENCE DLTGEPLVQR EDDRPETVVK RLKAYEAQTE PVLEYYRKKG VLETFSGTET DATA SEQUENCE NKIWPHVYAF LQTKLPQRSQ ETSVTP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.911 174.900 0.018 0.000 0.946 0 G CA 0.000 45.117 45.100 0.028 0.000 0.502 1 A N 1.573 124.406 122.820 0.021 0.000 2.770 1 A HA 0.621 4.940 4.320 -0.000 0.000 0.292 1 A C 1.543 179.125 177.584 -0.003 0.000 1.604 1 A CA 1.287 53.329 52.037 0.008 0.000 1.271 1 A CB -0.125 18.881 19.000 0.010 0.000 1.075 1 A HN 0.858 nan 8.150 nan 0.000 0.573 2 S N 2.581 118.278 115.700 -0.005 0.000 2.404 2 S HA -0.106 4.364 4.470 -0.000 0.000 0.216 2 S C 1.768 176.358 174.600 -0.016 0.000 1.039 2 S CA 1.630 59.824 58.200 -0.011 0.000 1.062 2 S CB -0.227 62.969 63.200 -0.007 0.000 1.046 2 S HN 1.223 nan 8.310 nan 0.000 0.415 3 A N 0.311 123.121 122.820 -0.016 0.000 2.476 3 A HA 0.391 4.711 4.320 -0.000 0.000 0.263 3 A C 1.057 178.624 177.584 -0.029 0.000 1.342 3 A CA -0.199 51.827 52.037 -0.019 0.000 0.926 3 A CB -0.341 18.651 19.000 -0.013 0.000 1.019 3 A HN 0.468 nan 8.150 nan 0.000 0.515 4 R N 0.312 120.792 120.500 -0.033 0.000 2.795 4 R HA 0.422 4.762 4.340 -0.000 0.000 0.320 4 R C -1.314 174.953 176.300 -0.055 0.000 1.223 4 R CA -0.182 55.893 56.100 -0.042 0.000 1.305 4 R CB 0.026 30.309 30.300 -0.028 0.000 1.318 4 R HN 0.414 nan 8.270 nan 0.000 0.636 5 L N 1.613 122.789 121.223 -0.079 0.000 2.325 5 L HA 0.408 4.748 4.340 -0.000 0.000 0.279 5 L C -0.270 176.491 176.870 -0.183 0.000 1.054 5 L CA -1.108 53.666 54.840 -0.110 0.000 0.804 5 L CB 1.526 43.515 42.059 -0.117 0.000 1.200 5 L HN 0.153 nan 8.230 nan 0.000 0.436 6 L N 3.172 124.276 121.223 -0.198 0.000 2.305 6 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 6 L C -0.345 176.258 176.870 -0.445 0.000 1.085 6 L CA 0.056 54.755 54.840 -0.236 0.000 0.813 6 L CB 0.728 42.692 42.059 -0.158 0.000 1.157 6 L HN 0.414 nan 8.230 nan 0.000 0.436 7 R N 4.283 124.491 120.500 -0.487 0.000 2.272 7 R HA 0.769 5.109 4.340 -0.000 0.000 0.323 7 R C -0.880 175.248 176.300 -0.286 0.000 1.002 7 R CA -0.053 55.557 56.100 -0.817 0.000 0.900 7 R CB 1.372 31.245 30.300 -0.712 0.000 1.151 7 R HN 0.751 nan 8.270 nan 0.000 0.507 8 A N 1.203 123.980 122.820 -0.072 0.000 2.423 8 A HA 0.932 5.252 4.320 -0.000 0.000 0.304 8 A C -1.229 176.477 177.584 0.204 0.000 1.104 8 A CA -0.616 51.465 52.037 0.073 0.000 0.757 8 A CB 1.830 20.874 19.000 0.073 0.000 1.313 8 A HN 0.626 nan 8.150 nan 0.000 0.423 9 A N 0.374 123.276 122.820 0.137 0.000 2.435 9 A HA 0.776 5.096 4.320 -0.000 0.000 0.304 9 A C -1.050 176.613 177.584 0.133 0.000 1.064 9 A CA -0.380 51.751 52.037 0.156 0.000 0.727 9 A CB 1.031 20.092 19.000 0.101 0.000 1.284 9 A HN 1.364 nan 8.150 nan 0.000 0.415 10 I N 1.466 122.132 120.570 0.160 0.000 2.509 10 I HA 0.707 4.877 4.170 -0.000 0.000 0.293 10 I C -0.908 175.303 176.117 0.158 0.000 1.020 10 I CA -0.978 60.417 61.300 0.159 0.000 1.088 10 I CB 1.413 39.518 38.000 0.174 0.000 1.267 10 I HN 0.757 nan 8.210 nan 0.000 0.430 11 M N 5.922 125.617 119.600 0.159 0.000 2.518 11 M HA 0.741 5.221 4.480 -0.000 0.000 0.300 11 M C -0.624 175.786 176.300 0.184 0.000 1.175 11 M CA -0.646 54.766 55.300 0.186 0.000 0.890 11 M CB 2.418 35.135 32.600 0.195 0.000 1.710 11 M HN 0.711 nan 8.290 nan 0.000 0.453 12 G N 0.937 109.854 108.800 0.196 0.000 2.443 12 G HA2 0.561 4.520 3.960 -0.000 0.000 0.303 12 G HA3 0.561 4.520 3.960 -0.000 0.000 0.303 12 G C -1.546 173.273 174.900 -0.135 0.000 1.613 12 G CA -0.587 44.576 45.100 0.105 0.000 0.879 12 G HN 0.948 nan 8.290 nan 0.000 0.632 13 A N 2.480 125.103 122.820 -0.327 0.000 2.507 13 A HA 0.650 4.970 4.320 -0.000 0.000 0.235 13 A C -1.501 175.794 177.584 -0.482 0.000 1.070 13 A CA -0.528 51.009 52.037 -0.834 0.000 0.768 13 A CB -0.324 18.448 19.000 -0.380 0.000 1.011 13 A HN 0.585 nan 8.150 nan 0.000 0.502 14 P HA 0.118 nan 4.420 nan 0.000 0.264 14 P C 0.876 178.079 177.300 -0.162 0.000 1.183 14 P CA 1.605 64.575 63.100 -0.218 0.000 0.763 14 P CB 0.466 32.065 31.700 -0.169 0.000 0.807 15 G N 2.586 111.324 108.800 -0.103 0.000 2.179 15 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 15 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 15 G C 0.978 175.843 174.900 -0.057 0.000 0.977 15 G CA 0.491 45.544 45.100 -0.077 0.000 0.641 15 G HN 0.673 nan 8.290 nan 0.000 0.533 16 S N -0.227 115.437 115.700 -0.060 0.000 2.561 16 S HA 0.401 4.871 4.470 -0.000 0.000 0.225 16 S C 2.176 176.784 174.600 0.014 0.000 0.977 16 S CA 1.362 59.550 58.200 -0.019 0.000 0.926 16 S CB 0.163 63.352 63.200 -0.019 0.000 0.769 16 S HN 2.379 nan 8.310 nan 0.000 0.533 17 G N 1.714 110.518 108.800 0.008 0.000 2.141 17 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.231 17 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.231 17 G C 0.634 175.544 174.900 0.018 0.000 0.984 17 G CA 0.455 45.567 45.100 0.019 0.000 0.660 17 G HN 0.590 nan 8.290 nan 0.000 0.525 18 K N 0.392 120.803 120.400 0.019 0.000 2.063 18 K HA 0.017 4.336 4.320 -0.000 0.000 0.208 18 K C 2.675 179.288 176.600 0.021 0.000 1.048 18 K CA 2.177 58.486 56.287 0.036 0.000 0.928 18 K CB -0.759 31.766 32.500 0.041 0.000 0.713 18 K HN 0.476 nan 8.250 nan 0.000 0.442 19 G N -0.068 108.735 108.800 0.005 0.000 2.421 19 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 19 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 19 G C 1.400 176.265 174.900 -0.058 0.000 1.171 19 G CA 1.395 46.489 45.100 -0.010 0.000 0.775 19 G HN 0.369 nan 8.290 nan 0.000 0.543 20 T N 0.709 115.224 114.554 -0.065 0.000 2.777 20 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 20 T C 2.529 177.119 174.700 -0.184 0.000 1.040 20 T CA 1.198 63.225 62.100 -0.122 0.000 1.141 20 T CB -0.252 68.558 68.868 -0.097 0.000 0.868 20 T HN 0.055 nan 8.240 nan 0.000 0.444 21 V N 1.336 121.186 119.914 -0.106 0.000 2.307 21 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 21 V C 2.741 178.773 176.094 -0.104 0.000 1.045 21 V CA 1.653 63.898 62.300 -0.092 0.000 1.024 21 V CB -0.771 31.096 31.823 0.072 0.000 0.651 21 V HN 0.421 nan 8.190 nan 0.000 0.449 22 S N -0.018 115.639 115.700 -0.073 0.000 2.374 22 S HA -0.229 4.240 4.470 -0.000 0.000 0.227 22 S C 2.267 176.707 174.600 -0.267 0.000 1.037 22 S CA 1.885 59.998 58.200 -0.146 0.000 1.024 22 S CB -0.333 62.788 63.200 -0.133 0.000 0.861 22 S HN 0.610 nan 8.310 nan 0.000 0.456 23 S N 1.052 116.601 115.700 -0.251 0.000 2.359 23 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 23 S C 1.945 176.387 174.600 -0.263 0.000 1.035 23 S CA 1.082 59.134 58.200 -0.247 0.000 1.018 23 S CB -0.222 62.851 63.200 -0.213 0.000 0.876 23 S HN 0.452 nan 8.310 nan 0.000 0.448 24 R N 0.423 120.686 120.500 -0.395 0.000 2.096 24 R HA 0.032 4.372 4.340 -0.000 0.000 0.235 24 R C 2.213 178.408 176.300 -0.175 0.000 1.127 24 R CA 1.189 56.962 56.100 -0.546 0.000 0.968 24 R CB -0.476 28.940 30.300 -1.472 0.000 0.861 24 R HN 0.412 nan 8.270 nan 0.000 0.440 25 I N 0.132 120.696 120.570 -0.009 0.000 2.226 25 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 25 I C 1.914 178.201 176.117 0.283 0.000 1.100 25 I CA 1.431 62.947 61.300 0.360 0.000 1.374 25 I CB -0.356 37.804 38.000 0.266 0.000 1.057 25 I HN 0.155 nan 8.210 nan 0.000 0.413 26 T N -0.103 114.485 114.554 0.056 0.000 2.951 26 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 26 T C 1.882 176.568 174.700 -0.024 0.000 1.073 26 T CA 0.982 63.095 62.100 0.021 0.000 1.134 26 T CB -0.060 68.755 68.868 -0.088 0.000 0.884 26 T HN 0.154 nan 8.240 nan 0.000 0.479 27 K N 0.313 120.654 120.400 -0.098 0.000 2.097 27 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 27 K C 1.989 178.397 176.600 -0.319 0.000 1.050 27 K CA 1.027 57.167 56.287 -0.245 0.000 0.938 27 K CB 0.024 32.288 32.500 -0.395 0.000 0.718 27 K HN 0.467 nan 8.250 nan 0.000 0.442 28 H N -2.167 116.808 119.070 -0.157 0.000 2.648 28 H HA 0.162 4.718 4.556 -0.000 0.000 0.265 28 H C -0.381 174.612 175.328 -0.558 0.000 0.961 28 H CA 0.316 56.143 56.048 -0.368 0.000 1.185 28 H CB 0.588 30.020 29.762 -0.549 0.000 1.449 28 H HN -0.019 nan 8.280 nan 0.000 0.523 29 F N 0.450 120.481 119.950 0.135 0.000 2.588 29 F HA 0.224 4.751 4.527 0.000 0.000 0.314 29 F C 0.294 176.134 175.800 0.067 0.000 1.069 29 F CA -1.198 56.871 58.000 0.115 0.000 0.931 29 F CB 1.960 41.038 39.000 0.130 0.000 1.260 29 F HN -0.238 nan 8.300 nan 0.000 0.465 30 E N 3.675 124.031 120.200 0.260 0.000 1.814 30 E HA 0.432 4.782 4.350 -0.000 0.000 0.264 30 E C -1.267 175.428 176.600 0.159 0.000 1.179 30 E CA -0.008 56.486 56.400 0.156 0.000 0.972 30 E CB -0.021 29.759 29.700 0.134 0.000 1.077 30 E HN 0.567 nan 8.360 nan 0.000 0.417 31 L N 0.283 121.587 121.223 0.134 0.000 2.600 31 L HA 0.686 5.026 4.340 -0.000 0.000 0.257 31 L C -1.403 175.521 176.870 0.090 0.000 1.048 31 L CA -1.269 53.651 54.840 0.133 0.000 0.869 31 L CB 1.661 43.819 42.059 0.166 0.000 1.482 31 L HN -0.130 nan 8.230 nan 0.000 0.408 32 K N 1.718 122.187 120.400 0.116 0.000 2.183 32 K HA 0.387 4.707 4.320 -0.000 0.000 0.274 32 K C -0.959 175.744 176.600 0.172 0.000 1.009 32 K CA -0.231 56.099 56.287 0.071 0.000 0.888 32 K CB 0.841 33.348 32.500 0.012 0.000 1.078 32 K HN 0.677 nan 8.250 nan 0.000 0.459 33 H N 3.640 122.727 119.070 0.029 0.000 2.556 33 H HA 0.304 4.860 4.556 -0.000 0.000 0.310 33 H C -1.240 174.088 175.328 0.001 0.000 1.057 33 H CA -0.914 55.160 56.048 0.043 0.000 1.264 33 H CB 1.034 30.814 29.762 0.031 0.000 1.404 33 H HN 0.256 nan 8.280 nan 0.000 0.462 34 L N 5.157 126.176 121.223 -0.341 0.000 2.298 34 L HA 0.250 4.589 4.340 -0.000 0.000 0.284 34 L C -0.604 176.040 176.870 -0.376 0.000 1.013 34 L CA -0.207 54.438 54.840 -0.325 0.000 0.824 34 L CB 1.499 43.374 42.059 -0.307 0.000 1.221 34 L HN 0.503 nan 8.230 nan 0.000 0.418 35 S N 2.014 117.521 115.700 -0.321 0.000 2.433 35 S HA 0.376 4.845 4.470 -0.000 0.000 0.310 35 S C 1.112 175.658 174.600 -0.090 0.000 1.097 35 S CA -0.003 58.075 58.200 -0.202 0.000 1.103 35 S CB 1.069 64.186 63.200 -0.138 0.000 0.992 35 S HN 0.822 nan 8.310 nan 0.000 0.469 36 S N 4.266 119.951 115.700 -0.025 0.000 2.387 36 S HA 0.022 4.492 4.470 -0.000 0.000 0.226 36 S C 2.039 176.645 174.600 0.010 0.000 1.026 36 S CA 0.897 59.098 58.200 0.001 0.000 0.972 36 S CB -1.137 62.120 63.200 0.094 0.000 0.814 36 S HN 0.898 nan 8.310 nan 0.000 0.477 37 G N 2.084 110.899 108.800 0.024 0.000 2.440 37 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 37 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 37 G C 1.088 175.993 174.900 0.009 0.000 1.154 37 G CA 1.134 46.248 45.100 0.024 0.000 0.767 37 G HN 0.499 nan 8.290 nan 0.000 0.552 38 D N 0.344 120.742 120.400 -0.004 0.000 2.178 38 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 38 D C 2.608 178.896 176.300 -0.019 0.000 0.974 38 D CA 0.293 54.287 54.000 -0.010 0.000 0.841 38 D CB -0.200 40.590 40.800 -0.016 0.000 0.953 38 D HN 0.304 nan 8.370 nan 0.000 0.478 39 L N 0.111 121.315 121.223 -0.032 0.000 2.093 39 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 39 L C 2.412 179.270 176.870 -0.019 0.000 1.085 39 L CA 0.628 55.447 54.840 -0.035 0.000 0.755 39 L CB -0.250 41.777 42.059 -0.053 0.000 0.904 39 L HN 0.056 nan 8.230 nan 0.000 0.435 40 L N -0.904 120.313 121.223 -0.010 0.000 2.072 40 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 40 L C 2.805 179.678 176.870 0.005 0.000 1.079 40 L CA 1.072 55.912 54.840 0.000 0.000 0.752 40 L CB -0.473 41.593 42.059 0.011 0.000 0.906 40 L HN 0.175 nan 8.230 nan 0.000 0.436 41 R N 0.142 120.645 120.500 0.005 0.000 2.083 41 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 41 R C 1.961 178.262 176.300 0.002 0.000 1.137 41 R CA 2.063 58.167 56.100 0.006 0.000 0.951 41 R CB -0.423 29.880 30.300 0.006 0.000 0.851 41 R HN 0.331 nan 8.270 nan 0.000 0.434 42 D N 0.126 120.524 120.400 -0.003 0.000 2.117 42 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 42 D C 1.445 177.743 176.300 -0.005 0.000 0.987 42 D CA 1.446 55.442 54.000 -0.005 0.000 0.829 42 D CB -0.064 40.730 40.800 -0.010 0.000 0.961 42 D HN 0.115 nan 8.370 nan 0.000 0.460 43 N N -0.892 117.805 118.700 -0.006 0.000 2.120 43 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 43 N C 1.785 177.295 175.510 0.000 0.000 1.024 43 N CA 1.043 54.089 53.050 -0.006 0.000 0.852 43 N CB -0.080 38.402 38.487 -0.009 0.000 1.003 43 N HN 0.261 nan 8.380 nan 0.000 0.424 44 M N -0.051 119.552 119.600 0.005 0.000 2.067 44 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 44 M C 2.017 178.320 176.300 0.006 0.000 1.069 44 M CA 1.128 56.434 55.300 0.009 0.000 1.117 44 M CB -0.400 32.209 32.600 0.014 0.000 1.334 44 M HN 0.237 nan 8.290 nan 0.000 0.407 45 L N 0.626 121.851 121.223 0.003 0.000 2.042 45 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 45 L C 2.051 178.921 176.870 0.000 0.000 1.076 45 L CA 2.037 56.877 54.840 0.001 0.000 0.749 45 L CB -0.651 41.408 42.059 -0.000 0.000 0.893 45 L HN 0.317 nan 8.230 nan 0.000 0.432 46 R N -0.343 120.156 120.500 -0.001 0.000 2.313 46 R HA 0.089 4.429 4.340 -0.000 0.000 0.199 46 R C 0.997 177.295 176.300 -0.002 0.000 0.958 46 R CA 0.545 56.644 56.100 -0.002 0.000 1.047 46 R CB -0.324 29.974 30.300 -0.004 0.000 0.955 46 R HN 0.581 nan 8.270 nan 0.000 0.481 47 G N 2.339 111.139 108.800 0.000 0.000 2.366 47 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.299 47 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.299 47 G C 0.255 175.155 174.900 -0.001 0.000 1.020 47 G CA 0.655 45.756 45.100 0.001 0.000 1.026 47 G HN 0.452 nan 8.290 nan 0.000 0.512 48 T N -3.433 111.120 114.554 -0.002 0.000 2.816 48 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 48 T C 1.230 175.929 174.700 -0.001 0.000 0.993 48 T CA 0.342 62.438 62.100 -0.007 0.000 0.994 48 T CB 1.518 70.377 68.868 -0.015 0.000 1.025 48 T HN 0.281 nan 8.240 nan 0.000 0.529 49 E N -0.073 120.125 120.200 -0.003 0.000 2.110 49 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 49 E C 1.921 178.528 176.600 0.011 0.000 0.988 49 E CA 0.892 57.295 56.400 0.004 0.000 0.804 49 E CB -0.255 29.445 29.700 -0.001 0.000 0.745 49 E HN 0.618 nan 8.360 nan 0.000 0.458 50 I N 0.634 121.204 120.570 -0.000 0.000 2.439 50 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 50 I C 2.389 178.516 176.117 0.017 0.000 1.139 50 I CA 0.755 62.057 61.300 0.003 0.000 1.438 50 I CB -0.199 37.790 38.000 -0.018 0.000 1.085 50 I HN 0.149 nan 8.210 nan 0.000 0.427 51 G N 0.184 108.992 108.800 0.012 0.000 2.442 51 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 51 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 51 G C 1.647 176.567 174.900 0.034 0.000 1.141 51 G CA 0.924 46.036 45.100 0.019 0.000 0.763 51 G HN 0.264 nan 8.290 nan 0.000 0.554 52 V N 0.507 120.441 119.914 0.034 0.000 2.407 52 V HA -0.056 4.064 4.120 -0.000 0.000 0.245 52 V C 2.608 178.745 176.094 0.071 0.000 1.041 52 V CA 1.403 63.727 62.300 0.040 0.000 1.040 52 V CB -0.384 31.456 31.823 0.027 0.000 0.671 52 V HN 0.357 nan 8.190 nan 0.000 0.455 53 L N 1.074 122.352 121.223 0.093 0.000 1.990 53 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 53 L C 2.467 179.506 176.870 0.281 0.000 1.072 53 L CA 2.630 57.576 54.840 0.177 0.000 0.755 53 L CB -0.903 41.240 42.059 0.139 0.000 0.889 53 L HN 0.227 nan 8.230 nan 0.000 0.432 54 A N -0.570 122.350 122.820 0.165 0.000 1.858 54 A HA -0.285 4.034 4.320 -0.000 0.000 0.216 54 A C 2.466 180.159 177.584 0.181 0.000 1.190 54 A CA 2.100 54.231 52.037 0.158 0.000 0.617 54 A CB -0.814 18.225 19.000 0.065 0.000 0.827 54 A HN 0.527 nan 8.150 nan 0.000 0.443 55 K N -0.874 119.592 120.400 0.109 0.000 2.113 55 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 55 K C 2.013 178.655 176.600 0.069 0.000 1.047 55 K CA 1.946 58.278 56.287 0.075 0.000 0.928 55 K CB -0.412 32.115 32.500 0.044 0.000 0.716 55 K HN 0.485 nan 8.250 nan 0.000 0.446 56 T N 0.667 115.262 114.554 0.068 0.000 2.635 56 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 56 T C 1.552 176.205 174.700 -0.079 0.000 1.040 56 T CA 1.928 64.008 62.100 -0.033 0.000 1.156 56 T CB -0.356 68.469 68.868 -0.071 0.000 0.863 56 T HN 0.191 nan 8.240 nan 0.000 0.430 57 F N 0.617 120.571 119.950 0.006 0.000 2.128 57 F HA 0.163 4.690 4.527 -0.000 0.000 0.295 57 F C 2.278 178.084 175.800 0.010 0.000 1.100 57 F CA 0.538 58.544 58.000 0.009 0.000 1.260 57 F CB -0.577 38.430 39.000 0.012 0.000 1.009 57 F HN 0.079 nan 8.300 nan 0.000 0.476 58 I N 0.098 120.799 120.570 0.219 0.000 2.208 58 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 58 I C 1.870 178.031 176.117 0.073 0.000 1.097 58 I CA 1.381 62.755 61.300 0.123 0.000 1.363 58 I CB -0.468 37.587 38.000 0.092 0.000 1.051 58 I HN 0.101 nan 8.210 nan 0.000 0.413 59 D N 0.548 120.976 120.400 0.047 0.000 2.178 59 D HA -0.191 4.448 4.640 -0.000 0.000 0.201 59 D C 1.796 178.099 176.300 0.005 0.000 0.980 59 D CA 1.183 55.192 54.000 0.015 0.000 0.842 59 D CB -0.194 40.603 40.800 -0.005 0.000 0.948 59 D HN 0.476 nan 8.370 nan 0.000 0.472 60 Q N -0.439 119.361 119.800 0.000 0.000 2.247 60 Q HA 0.282 4.622 4.340 -0.000 0.000 0.205 60 Q C 0.899 176.918 176.000 0.032 0.000 0.896 60 Q CA 0.188 55.988 55.803 -0.006 0.000 0.950 60 Q CB 0.568 29.276 28.738 -0.051 0.000 1.054 60 Q HN 0.188 nan 8.270 nan 0.000 0.482 61 G N 2.009 110.839 108.800 0.052 0.000 2.321 61 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.287 61 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.287 61 G C -0.206 174.748 174.900 0.091 0.000 1.018 61 G CA 0.656 45.794 45.100 0.064 0.000 0.855 61 G HN 0.302 nan 8.290 nan 0.000 0.507 62 K N -0.961 119.523 120.400 0.141 0.000 2.168 62 K HA 0.742 5.062 4.320 -0.000 0.000 0.239 62 K C 0.538 177.237 176.600 0.166 0.000 0.999 62 K CA -1.064 55.332 56.287 0.182 0.000 0.900 62 K CB 1.448 34.136 32.500 0.313 0.000 1.111 62 K HN 0.096 nan 8.250 nan 0.000 0.452 63 L N 1.992 123.278 121.223 0.104 0.000 2.326 63 L HA 0.231 4.571 4.340 -0.000 0.000 0.278 63 L C 0.033 176.819 176.870 -0.139 0.000 1.092 63 L CA -0.915 53.932 54.840 0.011 0.000 0.810 63 L CB 0.496 42.551 42.059 -0.007 0.000 1.153 63 L HN 0.413 nan 8.230 nan 0.000 0.439 64 I N 4.401 124.828 120.570 -0.238 0.000 2.813 64 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 64 I C -1.818 174.057 176.117 -0.402 0.000 1.196 64 I CA -1.041 59.942 61.300 -0.528 0.000 1.421 64 I CB -0.120 37.717 38.000 -0.271 0.000 1.365 64 I HN 0.382 nan 8.210 nan 0.000 0.591 65 P HA 0.032 nan 4.420 nan 0.000 0.267 65 P C 0.120 177.350 177.300 -0.116 0.000 1.200 65 P CA -0.099 62.871 63.100 -0.217 0.000 0.772 65 P CB 0.476 32.074 31.700 -0.171 0.000 0.855 66 D N 1.506 121.866 120.400 -0.066 0.000 2.133 66 D HA -0.193 4.446 4.640 -0.000 0.000 0.195 66 D C 1.344 177.653 176.300 0.015 0.000 0.997 66 D CA 1.629 55.618 54.000 -0.019 0.000 0.840 66 D CB -0.469 40.313 40.800 -0.029 0.000 0.947 66 D HN 0.564 nan 8.370 nan 0.000 0.452 67 D N 0.672 121.070 120.400 -0.004 0.000 2.178 67 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 67 D C 2.107 178.408 176.300 0.002 0.000 0.974 67 D CA 0.549 54.553 54.000 0.007 0.000 0.841 67 D CB -0.641 40.157 40.800 -0.002 0.000 0.953 67 D HN 0.156 nan 8.370 nan 0.000 0.478 68 V N 0.439 120.338 119.914 -0.024 0.000 2.323 68 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 68 V C 2.667 178.748 176.094 -0.023 0.000 1.041 68 V CA 1.692 63.970 62.300 -0.036 0.000 1.025 68 V CB -0.578 31.201 31.823 -0.073 0.000 0.656 68 V HN 0.115 nan 8.190 nan 0.000 0.451 69 M N 0.332 119.931 119.600 -0.002 0.000 2.117 69 M HA -0.164 4.315 4.480 -0.000 0.000 0.262 69 M C 2.123 178.461 176.300 0.063 0.000 1.065 69 M CA 2.201 57.532 55.300 0.051 0.000 1.114 69 M CB -0.828 31.846 32.600 0.124 0.000 1.361 69 M HN 0.359 nan 8.290 nan 0.000 0.408 70 T N 0.306 114.943 114.554 0.137 0.000 2.708 70 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 70 T C 1.866 176.544 174.700 -0.037 0.000 1.037 70 T CA 1.658 63.822 62.100 0.107 0.000 1.146 70 T CB -0.262 68.717 68.868 0.186 0.000 0.865 70 T HN 0.426 nan 8.240 nan 0.000 0.435 71 R N 0.313 120.808 120.500 -0.009 0.000 2.083 71 R HA -0.055 4.285 4.340 -0.000 0.000 0.237 71 R C 2.415 178.700 176.300 -0.024 0.000 1.137 71 R CA 1.151 57.244 56.100 -0.012 0.000 0.951 71 R CB -0.687 29.605 30.300 -0.013 0.000 0.851 71 R HN 0.231 nan 8.270 nan 0.000 0.434 72 L N 0.639 121.829 121.223 -0.055 0.000 2.046 72 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 72 L C 2.113 178.920 176.870 -0.104 0.000 1.077 72 L CA 1.547 56.351 54.840 -0.059 0.000 0.747 72 L CB -0.217 41.801 42.059 -0.068 0.000 0.896 72 L HN -0.072 nan 8.230 nan 0.000 0.432 73 V N -0.686 119.075 119.914 -0.256 0.000 2.379 73 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 73 V C 2.459 178.362 176.094 -0.318 0.000 1.044 73 V CA 1.676 63.717 62.300 -0.431 0.000 1.036 73 V CB -0.397 30.815 31.823 -1.019 0.000 0.664 73 V HN 0.392 nan 8.190 nan 0.000 0.453 74 L N -0.500 120.601 121.223 -0.203 0.000 2.141 74 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 74 L C 2.584 179.438 176.870 -0.026 0.000 1.094 74 L CA 1.679 56.481 54.840 -0.062 0.000 0.763 74 L CB -0.837 41.232 42.059 0.017 0.000 0.908 74 L HN 0.518 nan 8.230 nan 0.000 0.437 75 H N 0.556 119.576 119.070 -0.084 0.000 2.321 75 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 75 H C 1.922 177.202 175.328 -0.081 0.000 1.087 75 H CA 1.533 57.545 56.048 -0.060 0.000 1.319 75 H CB 0.415 30.141 29.762 -0.060 0.000 1.379 75 H HN 0.299 nan 8.280 nan 0.000 0.501 76 E N 0.884 120.977 120.200 -0.178 0.000 2.106 76 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 76 E C 2.674 179.106 176.600 -0.281 0.000 0.984 76 E CA 0.381 56.641 56.400 -0.232 0.000 0.806 76 E CB -0.183 29.397 29.700 -0.200 0.000 0.750 76 E HN 0.533 nan 8.360 nan 0.000 0.458 77 L N 0.716 121.746 121.223 -0.323 0.000 2.275 77 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 77 L C 2.461 179.206 176.870 -0.208 0.000 1.119 77 L CA 0.762 55.350 54.840 -0.421 0.000 0.790 77 L CB -0.291 41.418 42.059 -0.584 0.000 0.919 77 L HN 0.056 nan 8.230 nan 0.000 0.443 78 K N 0.300 120.635 120.400 -0.107 0.000 2.113 78 K HA -0.174 4.145 4.320 -0.000 0.000 0.208 78 K C 1.713 178.285 176.600 -0.047 0.000 1.047 78 K CA 1.422 57.695 56.287 -0.024 0.000 0.928 78 K CB -0.069 32.376 32.500 -0.092 0.000 0.716 78 K HN 0.403 nan 8.250 nan 0.000 0.446 79 N N 0.527 119.162 118.700 -0.110 0.000 2.409 79 N HA -0.075 4.665 4.740 -0.000 0.000 0.179 79 N C 1.298 176.816 175.510 0.013 0.000 1.032 79 N CA 0.822 53.838 53.050 -0.057 0.000 0.898 79 N CB 0.127 38.573 38.487 -0.070 0.000 0.971 79 N HN 0.203 nan 8.380 nan 0.000 0.441 80 L N 0.873 122.103 121.223 0.012 0.000 2.700 80 L HA 0.145 4.484 4.340 -0.000 0.000 0.234 80 L C 1.707 178.709 176.870 0.220 0.000 1.156 80 L CA 0.098 55.038 54.840 0.168 0.000 0.946 80 L CB -0.288 41.806 42.059 0.058 0.000 1.216 80 L HN 0.095 nan 8.230 nan 0.000 0.493 81 T N -2.489 112.133 114.554 0.113 0.000 2.946 81 T HA -0.212 4.138 4.350 -0.000 0.000 0.271 81 T C 1.624 176.340 174.700 0.026 0.000 1.104 81 T CA 0.964 63.144 62.100 0.134 0.000 1.114 81 T CB -0.145 68.798 68.868 0.124 0.000 0.867 81 T HN 0.486 nan 8.240 nan 0.000 0.513 82 Q N -0.294 119.421 119.800 -0.142 0.000 2.360 82 Q HA 0.140 4.480 4.340 -0.000 0.000 0.202 82 Q C -0.646 175.145 176.000 -0.348 0.000 0.915 82 Q CA -0.043 55.583 55.803 -0.295 0.000 0.943 82 Q CB -0.297 28.175 28.738 -0.444 0.000 1.064 82 Q HN 0.608 nan 8.270 nan 0.000 0.511 83 Y N 0.730 121.088 120.300 0.097 0.000 2.562 83 Y HA 0.396 4.945 4.550 -0.000 0.000 0.343 83 Y C 0.421 176.354 175.900 0.054 0.000 1.025 83 Y CA -1.709 56.450 58.100 0.099 0.000 1.082 83 Y CB 0.898 39.448 38.460 0.150 0.000 1.264 83 Y HN -0.033 nan 8.280 nan 0.000 0.478 84 N N 2.499 121.328 118.700 0.214 0.000 2.518 84 N HA 0.119 4.858 4.740 -0.000 0.000 0.266 84 N C -0.969 174.655 175.510 0.190 0.000 1.196 84 N CA 0.090 53.161 53.050 0.036 0.000 0.947 84 N CB 0.695 39.207 38.487 0.043 0.000 1.098 84 N HN 0.656 nan 8.380 nan 0.000 0.450 85 W N 0.781 122.113 121.300 0.053 0.000 3.031 85 W HA 0.563 5.223 4.660 -0.000 0.000 0.337 85 W C -1.493 175.055 176.519 0.049 0.000 1.187 85 W CA -0.921 56.449 57.345 0.042 0.000 1.166 85 W CB 0.748 30.211 29.460 0.005 0.000 1.437 85 W HN 0.136 nan 8.180 nan 0.000 0.551 86 L N 2.914 124.396 121.223 0.432 0.000 2.342 86 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 86 L C -0.852 176.180 176.870 0.269 0.000 0.997 86 L CA -0.730 54.318 54.840 0.346 0.000 0.838 86 L CB 1.115 43.377 42.059 0.338 0.000 1.224 86 L HN 0.436 nan 8.230 nan 0.000 0.416 87 L N 4.207 125.589 121.223 0.265 0.000 2.349 87 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 87 L C -0.557 176.389 176.870 0.127 0.000 1.115 87 L CA -0.199 54.715 54.840 0.123 0.000 0.820 87 L CB 1.101 43.275 42.059 0.192 0.000 1.135 87 L HN 0.587 nan 8.230 nan 0.000 0.445 88 D N 1.621 122.052 120.400 0.052 0.000 2.736 88 D HA 0.439 5.079 4.640 -0.000 0.000 0.243 88 D C 0.522 176.882 176.300 0.099 0.000 1.304 88 D CA 0.440 54.499 54.000 0.099 0.000 0.934 88 D CB 1.740 42.600 40.800 0.101 0.000 1.382 88 D HN 0.665 nan 8.370 nan 0.000 0.571 89 G N 2.936 111.820 108.800 0.139 0.000 2.217 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 89 G C -0.026 174.977 174.900 0.170 0.000 0.990 89 G CA 0.200 45.385 45.100 0.142 0.000 0.627 89 G HN 0.500 nan 8.290 nan 0.000 0.522 90 F N 3.181 123.161 119.950 0.049 0.000 2.556 90 F HA 0.689 5.216 4.527 -0.000 0.000 0.314 90 F C -2.248 173.605 175.800 0.087 0.000 1.106 90 F CA -2.331 55.696 58.000 0.044 0.000 0.911 90 F CB 2.396 41.396 39.000 0.001 0.000 1.190 90 F HN -0.035 nan 8.300 nan 0.000 0.448 91 P HA 0.215 nan 4.420 nan 0.000 0.275 91 P C -0.636 176.478 177.300 -0.309 0.000 1.227 91 P CA -0.141 62.492 63.100 -0.778 0.000 0.781 91 P CB 1.950 33.331 31.700 -0.532 0.000 0.906 92 R N 1.616 121.921 120.500 -0.324 0.000 2.250 92 R HA 0.130 4.470 4.340 -0.000 0.000 0.194 92 R C 0.651 176.844 176.300 -0.178 0.000 0.927 92 R CA 0.990 56.999 56.100 -0.150 0.000 1.052 92 R CB -0.197 30.058 30.300 -0.074 0.000 1.055 92 R HN 0.644 nan 8.270 nan 0.000 0.537 93 T N -3.108 111.310 114.554 -0.227 0.000 2.916 93 T HA 0.260 4.610 4.350 -0.000 0.000 0.292 93 T C 0.659 175.212 174.700 -0.246 0.000 1.064 93 T CA -0.768 61.213 62.100 -0.198 0.000 1.011 93 T CB 1.269 70.045 68.868 -0.154 0.000 1.152 93 T HN -0.003 nan 8.240 nan 0.000 0.510 94 L N 1.337 122.421 121.223 -0.233 0.000 2.093 94 L HA 0.244 4.583 4.340 -0.000 0.000 0.208 94 L C -0.996 175.694 176.870 -0.300 0.000 1.085 94 L CA 1.396 56.047 54.840 -0.315 0.000 0.755 94 L CB -1.370 40.535 42.059 -0.258 0.000 0.904 94 L HN 0.530 nan 8.230 nan 0.000 0.435 95 P HA -0.183 nan 4.420 nan 0.000 0.219 95 P C 1.359 178.571 177.300 -0.146 0.000 1.146 95 P CA 1.412 64.421 63.100 -0.152 0.000 0.808 95 P CB -0.006 31.637 31.700 -0.094 0.000 0.779 96 Q N -0.911 118.767 119.800 -0.202 0.000 2.083 96 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 96 Q C 2.263 178.119 176.000 -0.240 0.000 0.969 96 Q CA 1.412 57.073 55.803 -0.236 0.000 0.838 96 Q CB -0.642 27.745 28.738 -0.586 0.000 0.900 96 Q HN 0.164 nan 8.270 nan 0.000 0.436 97 A N 1.452 124.077 122.820 -0.326 0.000 1.902 97 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 97 A C 1.832 179.250 177.584 -0.276 0.000 1.181 97 A CA 1.536 53.403 52.037 -0.285 0.000 0.623 97 A CB -0.427 18.208 19.000 -0.608 0.000 0.818 97 A HN 0.318 nan 8.150 nan 0.000 0.443 98 E N -0.264 119.699 120.200 -0.395 0.000 2.077 98 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 98 E C 2.328 178.928 176.600 -0.000 0.000 0.989 98 E CA 0.936 57.227 56.400 -0.183 0.000 0.800 98 E CB -0.298 29.293 29.700 -0.183 0.000 0.746 98 E HN 0.624 nan 8.360 nan 0.000 0.452 99 A N 1.328 124.155 122.820 0.012 0.000 1.877 99 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 99 A C 2.194 179.869 177.584 0.152 0.000 1.186 99 A CA 1.219 53.306 52.037 0.082 0.000 0.620 99 A CB -0.644 18.422 19.000 0.111 0.000 0.822 99 A HN 0.248 nan 8.150 nan 0.000 0.443 100 L N 0.410 121.776 121.223 0.237 0.000 2.042 100 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 100 L C 1.852 178.898 176.870 0.294 0.000 1.076 100 L CA 2.825 57.869 54.840 0.339 0.000 0.749 100 L CB -0.769 41.582 42.059 0.486 0.000 0.893 100 L HN 0.483 nan 8.230 nan 0.000 0.432 101 D N -0.980 119.578 120.400 0.263 0.000 2.263 101 D HA -0.179 4.461 4.640 -0.000 0.000 0.208 101 D C 2.109 178.502 176.300 0.154 0.000 0.971 101 D CA 0.937 55.087 54.000 0.249 0.000 0.867 101 D CB 0.050 41.030 40.800 0.300 0.000 0.929 101 D HN 0.347 nan 8.370 nan 0.000 0.492 102 R N -0.804 119.762 120.500 0.109 0.000 2.275 102 R HA 0.219 4.559 4.340 -0.000 0.000 0.199 102 R C 1.603 177.898 176.300 -0.009 0.000 0.989 102 R CA 0.791 56.921 56.100 0.050 0.000 1.016 102 R CB 0.312 30.636 30.300 0.039 0.000 0.918 102 R HN 0.134 nan 8.270 nan 0.000 0.473 103 A N -0.529 122.274 122.820 -0.028 0.000 1.984 103 A HA 0.212 4.532 4.320 -0.000 0.000 0.203 103 A C -0.122 177.160 177.584 -0.503 0.000 1.292 103 A CA 0.442 52.317 52.037 -0.270 0.000 0.782 103 A CB 0.487 19.355 19.000 -0.220 0.000 0.924 103 A HN 0.123 nan 8.150 nan 0.000 0.475 104 Y N -0.701 119.704 120.300 0.175 0.000 2.492 104 Y HA 0.521 5.071 4.550 -0.000 0.000 0.346 104 Y C -0.154 175.856 175.900 0.183 0.000 0.997 104 Y CA -1.007 57.212 58.100 0.198 0.000 1.025 104 Y CB 1.589 40.248 38.460 0.331 0.000 1.263 104 Y HN 0.256 nan 8.280 nan 0.000 0.454 105 Q N 3.089 123.050 119.800 0.267 0.000 2.296 105 Q HA 0.329 4.669 4.340 -0.000 0.000 0.263 105 Q C -1.110 174.989 176.000 0.165 0.000 1.026 105 Q CA -0.162 55.752 55.803 0.185 0.000 0.912 105 Q CB 0.287 29.091 28.738 0.110 0.000 1.198 105 Q HN 0.426 nan 8.270 nan 0.000 0.407 106 I N 4.775 125.460 120.570 0.191 0.000 2.352 106 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 106 I C 0.478 176.629 176.117 0.056 0.000 1.036 106 I CA 0.024 61.398 61.300 0.123 0.000 1.336 106 I CB 1.176 39.279 38.000 0.172 0.000 1.407 106 I HN 0.811 nan 8.210 nan 0.000 0.497 107 D N 3.262 123.657 120.400 -0.007 0.000 2.183 107 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 107 D C 0.835 177.143 176.300 0.013 0.000 0.962 107 D CA 1.208 55.203 54.000 -0.009 0.000 0.849 107 D CB 0.660 41.431 40.800 -0.048 0.000 0.978 107 D HN 0.495 nan 8.370 nan 0.000 0.488 108 T N 0.045 114.605 114.554 0.010 0.000 3.041 108 T HA 0.411 4.761 4.350 -0.000 0.000 0.321 108 T C -1.719 172.984 174.700 0.006 0.000 1.184 108 T CA -0.596 61.544 62.100 0.068 0.000 1.050 108 T CB 1.670 70.656 68.868 0.197 0.000 1.159 108 T HN -0.303 nan 8.240 nan 0.000 0.469 109 V N 6.171 126.059 119.914 -0.042 0.000 2.444 109 V HA 0.553 4.673 4.120 -0.000 0.000 0.294 109 V C -0.112 175.998 176.094 0.027 0.000 1.022 109 V CA -0.765 61.480 62.300 -0.091 0.000 0.850 109 V CB 1.444 33.063 31.823 -0.340 0.000 0.992 109 V HN 0.819 nan 8.190 nan 0.000 0.426 110 I N 4.607 125.240 120.570 0.104 0.000 2.331 110 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 110 I C -0.016 176.204 176.117 0.172 0.000 0.998 110 I CA -0.042 61.365 61.300 0.180 0.000 1.267 110 I CB 1.277 39.410 38.000 0.223 0.000 1.386 110 I HN 0.600 nan 8.210 nan 0.000 0.476 111 N N 7.259 126.066 118.700 0.179 0.000 2.372 111 N HA 0.485 5.225 4.740 -0.000 0.000 0.285 111 N C -1.390 174.245 175.510 0.208 0.000 1.008 111 N CA -0.469 52.680 53.050 0.164 0.000 0.880 111 N CB 1.244 39.799 38.487 0.113 0.000 1.239 111 N HN 0.439 nan 8.380 nan 0.000 0.484 112 L N 2.562 123.898 121.223 0.189 0.000 2.275 112 L HA 0.419 4.759 4.340 -0.000 0.000 0.288 112 L C -0.107 176.849 176.870 0.143 0.000 1.046 112 L CA -0.816 54.134 54.840 0.184 0.000 0.805 112 L CB 0.974 43.119 42.059 0.144 0.000 1.193 112 L HN 0.600 nan 8.230 nan 0.000 0.426 113 N N 3.339 122.117 118.700 0.130 0.000 2.564 113 N HA 0.420 5.160 4.740 -0.000 0.000 0.248 113 N C -1.354 174.214 175.510 0.097 0.000 0.986 113 N CA -0.339 52.775 53.050 0.107 0.000 0.921 113 N CB 1.369 39.905 38.487 0.082 0.000 1.136 113 N HN 0.233 nan 8.380 nan 0.000 0.509 114 V N 4.417 124.386 119.914 0.091 0.000 2.628 114 V HA 0.579 4.698 4.120 -0.000 0.000 0.306 114 V C -1.911 174.233 176.094 0.085 0.000 1.045 114 V CA -1.782 60.565 62.300 0.078 0.000 0.905 114 V CB 1.667 33.525 31.823 0.058 0.000 0.997 114 V HN 0.629 nan 8.190 nan 0.000 0.436 115 P HA 0.076 nan 4.420 nan 0.000 0.267 115 P C 0.527 177.911 177.300 0.139 0.000 1.200 115 P CA -0.027 63.144 63.100 0.118 0.000 0.772 115 P CB 0.430 32.189 31.700 0.098 0.000 0.855 116 F N 2.426 122.395 119.950 0.032 0.000 2.091 116 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 116 F C 2.192 178.006 175.800 0.022 0.000 1.103 116 F CA 1.979 59.997 58.000 0.029 0.000 1.228 116 F CB -0.170 38.849 39.000 0.032 0.000 0.984 116 F HN 0.442 nan 8.300 nan 0.000 0.477 117 E N -0.372 119.945 120.200 0.194 0.000 2.153 117 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 117 E C 2.089 178.673 176.600 -0.026 0.000 0.988 117 E CA 1.372 57.819 56.400 0.078 0.000 0.811 117 E CB -0.118 29.664 29.700 0.137 0.000 0.746 117 E HN 0.357 nan 8.360 nan 0.000 0.466 118 V N 0.798 120.705 119.914 -0.012 0.000 2.323 118 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 118 V C 2.279 178.329 176.094 -0.074 0.000 1.041 118 V CA 1.513 63.799 62.300 -0.022 0.000 1.025 118 V CB -0.295 31.536 31.823 0.013 0.000 0.656 118 V HN 0.331 nan 8.190 nan 0.000 0.451 119 I N -0.051 120.449 120.570 -0.118 0.000 2.252 119 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 119 I C 2.561 178.543 176.117 -0.225 0.000 1.102 119 I CA 1.732 62.934 61.300 -0.163 0.000 1.385 119 I CB -0.359 37.528 38.000 -0.189 0.000 1.064 119 I HN 0.263 nan 8.210 nan 0.000 0.414 120 K N 0.861 121.061 120.400 -0.334 0.000 2.057 120 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 120 K C 2.144 178.651 176.600 -0.155 0.000 1.049 120 K CA 1.608 57.714 56.287 -0.302 0.000 0.931 120 K CB -0.031 32.244 32.500 -0.374 0.000 0.714 120 K HN 0.323 nan 8.250 nan 0.000 0.440 121 Q N 0.027 119.761 119.800 -0.110 0.000 2.084 121 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 121 Q C 2.198 178.145 176.000 -0.088 0.000 0.978 121 Q CA 1.700 57.461 55.803 -0.070 0.000 0.844 121 Q CB -0.012 28.697 28.738 -0.049 0.000 0.898 121 Q HN 0.288 nan 8.270 nan 0.000 0.426 122 R N 0.220 120.660 120.500 -0.101 0.000 2.083 122 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 122 R C 2.192 178.429 176.300 -0.104 0.000 1.137 122 R CA 1.191 57.226 56.100 -0.109 0.000 0.951 122 R CB -0.365 29.885 30.300 -0.083 0.000 0.851 122 R HN 0.263 nan 8.270 nan 0.000 0.434 123 L N 0.449 121.608 121.223 -0.105 0.000 2.395 123 L HA -0.036 4.304 4.340 -0.000 0.000 0.218 123 L C 1.730 178.540 176.870 -0.101 0.000 1.130 123 L CA 1.082 55.861 54.840 -0.101 0.000 0.826 123 L CB -0.252 41.739 42.059 -0.114 0.000 0.941 123 L HN 0.355 nan 8.230 nan 0.000 0.451 124 T N -4.891 109.606 114.554 -0.094 0.000 3.129 124 T HA 0.319 4.669 4.350 -0.000 0.000 0.267 124 T C 1.368 176.028 174.700 -0.067 0.000 1.018 124 T CA 0.344 62.386 62.100 -0.096 0.000 0.903 124 T CB 0.641 69.471 68.868 -0.063 0.000 1.067 124 T HN 0.151 nan 8.240 nan 0.000 0.549 125 A N 1.374 124.164 122.820 -0.050 0.000 2.123 125 A HA 0.269 4.589 4.320 -0.000 0.000 0.214 125 A C 1.394 179.032 177.584 0.089 0.000 1.152 125 A CA -0.068 51.981 52.037 0.020 0.000 0.728 125 A CB -0.222 18.730 19.000 -0.080 0.000 0.814 125 A HN 0.495 nan 8.150 nan 0.000 0.464 126 R N -0.694 119.782 120.500 -0.040 0.000 2.297 126 R HA 0.398 4.738 4.340 -0.000 0.000 0.308 126 R C -1.805 174.407 176.300 -0.147 0.000 1.029 126 R CA -0.401 55.700 56.100 0.002 0.000 0.929 126 R CB 0.479 30.759 30.300 -0.033 0.000 1.046 126 R HN 0.356 nan 8.270 nan 0.000 0.461 127 W N 4.369 125.714 121.300 0.076 0.000 2.864 127 W HA 0.491 5.150 4.660 -0.000 0.000 0.343 127 W C -0.670 175.941 176.519 0.153 0.000 1.109 127 W CA -0.637 56.765 57.345 0.094 0.000 1.192 127 W CB 1.472 30.982 29.460 0.083 0.000 1.426 127 W HN 0.223 nan 8.180 nan 0.000 0.529 128 I N 1.945 122.716 120.570 0.334 0.000 2.545 128 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 128 I C -0.296 176.010 176.117 0.315 0.000 1.040 128 I CA -1.052 60.405 61.300 0.262 0.000 1.068 128 I CB 1.576 39.645 38.000 0.115 0.000 1.251 128 I HN 0.482 nan 8.210 nan 0.000 0.424 129 H N 7.121 126.334 119.070 0.239 0.000 2.782 129 H HA 0.238 4.794 4.556 -0.000 0.000 0.285 129 H C -1.955 173.441 175.328 0.113 0.000 1.093 129 H CA -1.560 54.598 56.048 0.183 0.000 1.410 129 H CB 1.741 31.635 29.762 0.220 0.000 1.439 129 H HN 0.253 nan 8.280 nan 0.000 0.469 130 P HA -0.094 nan 4.420 nan 0.000 0.216 130 P C 1.595 178.729 177.300 -0.277 0.000 1.153 130 P CA 1.582 64.567 63.100 -0.192 0.000 0.848 130 P CB 0.034 31.669 31.700 -0.109 0.000 0.787 131 G N -0.358 108.129 108.800 -0.523 0.000 2.432 131 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.219 131 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.219 131 G C 1.489 176.304 174.900 -0.141 0.000 1.135 131 G CA 1.374 46.298 45.100 -0.293 0.000 0.767 131 G HN 0.448 nan 8.290 nan 0.000 0.550 132 S N -2.017 113.622 115.700 -0.101 0.000 2.526 132 S HA 0.413 4.883 4.470 -0.000 0.000 0.220 132 S C 1.762 176.389 174.600 0.045 0.000 1.017 132 S CA 0.972 59.216 58.200 0.073 0.000 0.930 132 S CB 0.531 63.876 63.200 0.241 0.000 0.856 132 S HN 1.507 nan 8.310 nan 0.000 0.497 133 G N 1.787 110.598 108.800 0.018 0.000 2.179 133 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 133 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 133 G C 0.107 175.036 174.900 0.049 0.000 0.977 133 G CA -0.084 45.031 45.100 0.025 0.000 0.641 133 G HN 0.551 nan 8.290 nan 0.000 0.533 134 R N 0.005 120.564 120.500 0.099 0.000 2.522 134 R HA 0.373 4.712 4.340 -0.000 0.000 0.284 134 R C 0.193 176.502 176.300 0.016 0.000 1.032 134 R CA 0.121 56.235 56.100 0.023 0.000 1.049 134 R CB 0.814 31.141 30.300 0.045 0.000 0.956 134 R HN 0.109 nan 8.270 nan 0.000 0.422 135 V N 4.978 124.831 119.914 -0.101 0.000 2.547 135 V HA 0.342 4.462 4.120 -0.000 0.000 0.299 135 V C -0.848 175.150 176.094 -0.161 0.000 1.040 135 V CA -0.568 61.725 62.300 -0.012 0.000 0.913 135 V CB 1.372 33.199 31.823 0.006 0.000 0.992 135 V HN 0.580 nan 8.190 nan 0.000 0.449 136 Y N 2.799 123.184 120.300 0.141 0.000 2.425 136 Y HA 0.495 5.045 4.550 -0.000 0.000 0.344 136 Y C 0.195 176.187 175.900 0.154 0.000 0.969 136 Y CA -0.688 57.489 58.100 0.130 0.000 1.052 136 Y CB 1.907 40.435 38.460 0.113 0.000 1.215 136 Y HN 0.569 nan 8.280 nan 0.000 0.451 137 N N 2.778 121.623 118.700 0.242 0.000 2.354 137 N HA 0.190 4.930 4.740 -0.000 0.000 0.287 137 N C 0.076 175.640 175.510 0.089 0.000 1.016 137 N CA -0.303 52.827 53.050 0.134 0.000 0.871 137 N CB 1.508 40.025 38.487 0.050 0.000 1.299 137 N HN 0.668 nan 8.380 nan 0.000 0.482 138 I N 3.183 123.800 120.570 0.079 0.000 2.361 138 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 138 I C 1.937 178.022 176.117 -0.053 0.000 1.133 138 I CA 1.308 62.628 61.300 0.034 0.000 1.413 138 I CB -0.156 37.896 38.000 0.085 0.000 1.073 138 I HN 0.657 nan 8.210 nan 0.000 0.424 139 E N -1.202 118.868 120.200 -0.218 0.000 2.216 139 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 139 E C 1.518 178.044 176.600 -0.123 0.000 0.988 139 E CA 0.988 57.198 56.400 -0.317 0.000 0.834 139 E CB 0.012 29.292 29.700 -0.701 0.000 0.772 139 E HN 0.385 nan 8.360 nan 0.000 0.479 140 F N 0.370 120.351 119.950 0.052 0.000 2.619 140 F HA 0.139 4.666 4.527 0.000 0.000 0.281 140 F C 0.704 176.531 175.800 0.045 0.000 1.065 140 F CA -0.159 57.864 58.000 0.039 0.000 1.304 140 F CB 0.203 39.220 39.000 0.028 0.000 1.059 140 F HN -0.079 nan 8.300 nan 0.000 0.648 141 N N 0.210 119.049 118.700 0.231 0.000 2.716 141 N HA 0.184 4.924 4.740 -0.000 0.000 0.245 141 N C -3.431 172.205 175.510 0.210 0.000 1.495 141 N CA -1.505 51.652 53.050 0.180 0.000 0.759 141 N CB 0.587 39.157 38.487 0.139 0.000 1.261 141 N HN -0.035 nan 8.380 nan 0.000 0.515 142 P HA 0.197 nan 4.420 nan 0.000 0.269 142 P C -2.353 174.999 177.300 0.087 0.000 1.209 142 P CA -0.548 62.606 63.100 0.090 0.000 0.776 142 P CB 0.307 32.018 31.700 0.018 0.000 0.876 143 P HA 0.040 nan 4.420 nan 0.000 0.269 143 P C 0.966 178.181 177.300 -0.141 0.000 1.215 143 P CA -0.136 62.814 63.100 -0.250 0.000 0.780 143 P CB 1.026 32.318 31.700 -0.681 0.000 0.898 144 K N 0.804 121.143 120.400 -0.101 0.000 2.032 144 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 144 K C 0.113 176.647 176.600 -0.109 0.000 1.048 144 K CA 1.325 57.566 56.287 -0.076 0.000 0.927 144 K CB -0.201 32.269 32.500 -0.050 0.000 0.712 144 K HN 0.491 nan 8.250 nan 0.000 0.441 145 T N 1.268 115.730 114.554 -0.154 0.000 2.792 145 T HA 0.245 4.595 4.350 -0.000 0.000 0.280 145 T C -0.630 173.927 174.700 -0.237 0.000 0.990 145 T CA -0.771 61.233 62.100 -0.160 0.000 0.960 145 T CB 1.421 70.208 68.868 -0.135 0.000 0.939 145 T HN 0.044 nan 8.240 nan 0.000 0.439 146 M N 2.929 122.383 119.600 -0.244 0.000 2.248 146 M HA 0.346 4.826 4.480 -0.000 0.000 0.343 146 M C 1.369 177.419 176.300 -0.417 0.000 1.243 146 M CA 0.900 55.990 55.300 -0.351 0.000 1.025 146 M CB -0.857 31.576 32.600 -0.278 0.000 1.759 146 M HN 1.045 nan 8.290 nan 0.000 0.452 147 G N 4.245 112.655 108.800 -0.649 0.000 2.175 147 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.265 147 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.265 147 G C 0.021 174.735 174.900 -0.309 0.000 0.979 147 G CA 0.336 45.089 45.100 -0.578 0.000 0.663 147 G HN 0.655 nan 8.290 nan 0.000 0.533 148 I N 0.687 121.064 120.570 -0.322 0.000 2.465 148 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 148 I C -0.191 175.728 176.117 -0.330 0.000 1.014 148 I CA -1.441 59.717 61.300 -0.237 0.000 1.093 148 I CB 1.648 39.536 38.000 -0.187 0.000 1.267 148 I HN 0.100 nan 8.210 nan 0.000 0.431 149 D N 4.344 124.596 120.400 -0.247 0.000 2.417 149 D HA 0.016 4.656 4.640 -0.000 0.000 0.250 149 D C 0.953 177.142 176.300 -0.184 0.000 1.166 149 D CA 0.255 54.097 54.000 -0.263 0.000 0.881 149 D CB 0.987 41.526 40.800 -0.437 0.000 1.164 149 D HN 0.316 nan 8.370 nan 0.000 0.467 150 D N 3.104 123.453 120.400 -0.085 0.000 2.133 150 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 150 D C 1.792 178.076 176.300 -0.026 0.000 0.997 150 D CA 1.161 55.147 54.000 -0.023 0.000 0.840 150 D CB 0.066 40.919 40.800 0.089 0.000 0.947 150 D HN 0.505 nan 8.370 nan 0.000 0.452 151 L N -0.021 121.188 121.223 -0.023 0.000 2.270 151 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 151 L C 2.184 179.021 176.870 -0.055 0.000 1.104 151 L CA 1.344 56.166 54.840 -0.030 0.000 0.804 151 L CB -0.293 41.758 42.059 -0.014 0.000 0.937 151 L HN 0.135 nan 8.230 nan 0.000 0.450 152 T N -5.281 109.207 114.554 -0.110 0.000 2.985 152 T HA 0.265 4.615 4.350 -0.000 0.000 0.254 152 T C 1.476 176.134 174.700 -0.069 0.000 1.021 152 T CA 0.538 62.589 62.100 -0.082 0.000 0.957 152 T CB 0.952 69.765 68.868 -0.093 0.000 1.047 152 T HN 0.340 nan 8.240 nan 0.000 0.511 153 G N 1.477 110.222 108.800 -0.092 0.000 2.184 153 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.264 153 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.264 153 G C -0.175 174.692 174.900 -0.056 0.000 0.975 153 G CA 0.336 45.393 45.100 -0.072 0.000 0.642 153 G HN 0.681 nan 8.290 nan 0.000 0.536 154 E N 1.596 121.766 120.200 -0.051 0.000 2.349 154 E HA 0.406 4.755 4.350 -0.000 0.000 0.262 154 E C -2.054 174.582 176.600 0.059 0.000 1.088 154 E CA -1.668 54.756 56.400 0.039 0.000 0.899 154 E CB 1.101 30.900 29.700 0.165 0.000 1.044 154 E HN 0.225 nan 8.360 nan 0.000 0.420 155 P HA 0.060 nan 4.420 nan 0.000 0.275 155 P C -0.661 176.736 177.300 0.162 0.000 1.228 155 P CA 0.113 63.257 63.100 0.074 0.000 0.786 155 P CB 0.711 32.449 31.700 0.063 0.000 0.927 156 L N 1.958 123.267 121.223 0.144 0.000 2.399 156 L HA 0.577 4.916 4.340 -0.000 0.000 0.265 156 L C 0.837 177.940 176.870 0.390 0.000 1.089 156 L CA -0.956 54.051 54.840 0.279 0.000 0.802 156 L CB 1.338 43.546 42.059 0.249 0.000 1.180 156 L HN 0.250 nan 8.230 nan 0.000 0.454 157 V N -0.672 119.463 119.914 0.368 0.000 3.126 157 V HA 0.594 4.714 4.120 -0.000 0.000 0.314 157 V C -0.967 175.133 176.094 0.011 0.000 1.138 157 V CA -0.755 61.679 62.300 0.224 0.000 1.034 157 V CB 2.035 33.911 31.823 0.089 0.000 1.075 157 V HN 0.814 nan 8.190 nan 0.000 0.442 158 Q N 0.926 120.555 119.800 -0.286 0.000 2.356 158 Q HA 0.542 4.882 4.340 -0.000 0.000 0.270 158 Q C -0.877 174.970 176.000 -0.256 0.000 1.058 158 Q CA -0.827 54.678 55.803 -0.496 0.000 0.802 158 Q CB 3.033 31.285 28.738 -0.811 0.000 1.303 158 Q HN 0.739 nan 8.270 nan 0.000 0.444 159 R N 0.962 121.341 120.500 -0.202 0.000 2.734 159 R HA -0.076 4.264 4.340 -0.000 0.000 0.266 159 R C 1.127 177.349 176.300 -0.131 0.000 1.044 159 R CA 0.130 56.154 56.100 -0.127 0.000 1.128 159 R CB 0.465 30.706 30.300 -0.098 0.000 1.010 159 R HN 0.753 nan 8.270 nan 0.000 0.461 160 E N 1.643 121.791 120.200 -0.086 0.000 2.118 160 E HA -0.248 4.101 4.350 -0.000 0.000 0.195 160 E C 0.606 177.164 176.600 -0.070 0.000 0.992 160 E CA 1.698 58.056 56.400 -0.070 0.000 0.804 160 E CB 0.143 29.816 29.700 -0.044 0.000 0.741 160 E HN 0.517 nan 8.360 nan 0.000 0.458 161 D N 0.500 120.861 120.400 -0.066 0.000 2.221 161 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 161 D C 0.744 176.997 176.300 -0.078 0.000 0.982 161 D CA 0.982 54.947 54.000 -0.058 0.000 0.857 161 D CB -0.101 40.668 40.800 -0.050 0.000 0.934 161 D HN 0.301 nan 8.370 nan 0.000 0.475 162 D N -0.032 120.298 120.400 -0.116 0.000 2.369 162 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 162 D C 0.579 176.780 176.300 -0.165 0.000 1.077 162 D CA -0.056 53.854 54.000 -0.149 0.000 0.842 162 D CB 0.501 41.178 40.800 -0.205 0.000 0.947 162 D HN -0.026 nan 8.370 nan 0.000 0.509 163 R N 1.135 121.555 120.500 -0.134 0.000 2.543 163 R HA 0.151 4.491 4.340 -0.000 0.000 0.277 163 R C -1.504 174.757 176.300 -0.065 0.000 1.074 163 R CA -1.599 54.434 56.100 -0.111 0.000 1.076 163 R CB -0.015 30.235 30.300 -0.082 0.000 0.993 163 R HN -0.081 nan 8.270 nan 0.000 0.459 164 P HA -0.229 nan 4.420 nan 0.000 0.216 164 P C 1.007 178.313 177.300 0.010 0.000 1.157 164 P CA 1.481 64.575 63.100 -0.011 0.000 0.880 164 P CB 0.200 31.909 31.700 0.015 0.000 0.791 165 E N -0.820 119.389 120.200 0.015 0.000 2.085 165 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 165 E C 1.700 178.313 176.600 0.022 0.000 0.994 165 E CA 1.751 58.167 56.400 0.026 0.000 0.801 165 E CB -1.993 27.719 29.700 0.020 0.000 0.743 165 E HN 0.221 nan 8.360 nan 0.000 0.453 166 T N 1.755 116.310 114.554 0.002 0.000 2.708 166 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 166 T C 2.237 176.939 174.700 0.003 0.000 1.037 166 T CA 1.466 63.565 62.100 -0.001 0.000 1.146 166 T CB -0.362 68.493 68.868 -0.020 0.000 0.865 166 T HN 0.004 nan 8.240 nan 0.000 0.435 167 V N 1.152 121.057 119.914 -0.015 0.000 2.295 167 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 167 V C 2.681 178.778 176.094 0.005 0.000 1.049 167 V CA 1.306 63.588 62.300 -0.030 0.000 1.024 167 V CB -0.644 31.137 31.823 -0.069 0.000 0.648 167 V HN 0.292 nan 8.190 nan 0.000 0.447 168 V N -0.454 119.490 119.914 0.049 0.000 2.324 168 V HA -0.332 3.787 4.120 -0.000 0.000 0.250 168 V C 2.475 178.663 176.094 0.157 0.000 1.060 168 V CA 2.212 64.608 62.300 0.160 0.000 1.042 168 V CB -0.624 31.310 31.823 0.184 0.000 0.650 168 V HN 0.536 nan 8.190 nan 0.000 0.450 169 K N -0.584 119.873 120.400 0.095 0.000 2.026 169 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 169 K C 2.423 179.076 176.600 0.088 0.000 1.048 169 K CA 1.590 57.926 56.287 0.081 0.000 0.929 169 K CB -0.252 32.280 32.500 0.053 0.000 0.713 169 K HN 0.292 nan 8.250 nan 0.000 0.439 170 R N 1.019 121.563 120.500 0.073 0.000 2.096 170 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 170 R C 2.211 178.588 176.300 0.129 0.000 1.127 170 R CA 1.145 57.292 56.100 0.080 0.000 0.968 170 R CB -0.135 30.189 30.300 0.039 0.000 0.861 170 R HN 0.147 nan 8.270 nan 0.000 0.440 171 L N 0.400 121.703 121.223 0.134 0.000 2.072 171 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 171 L C 2.434 179.468 176.870 0.274 0.000 1.079 171 L CA 0.965 55.927 54.840 0.203 0.000 0.752 171 L CB -0.320 41.841 42.059 0.169 0.000 0.906 171 L HN 0.038 nan 8.230 nan 0.000 0.436 172 K N 0.355 120.895 120.400 0.233 0.000 2.097 172 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 172 K C 2.148 178.820 176.600 0.120 0.000 1.049 172 K CA 1.466 57.851 56.287 0.164 0.000 0.933 172 K CB -0.586 31.980 32.500 0.111 0.000 0.717 172 K HN 0.266 nan 8.250 nan 0.000 0.442 173 A N 0.380 123.270 122.820 0.117 0.000 1.877 173 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 173 A C 2.224 179.856 177.584 0.080 0.000 1.186 173 A CA 1.466 53.553 52.037 0.084 0.000 0.620 173 A CB -0.867 18.184 19.000 0.085 0.000 0.822 173 A HN 0.363 nan 8.150 nan 0.000 0.443 174 Y N 0.959 121.287 120.300 0.046 0.000 2.097 174 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 174 Y C 2.279 178.207 175.900 0.046 0.000 1.152 174 Y CA 2.389 60.515 58.100 0.042 0.000 1.136 174 Y CB -0.402 38.087 38.460 0.047 0.000 0.975 174 Y HN 0.487 nan 8.280 nan 0.000 0.498 175 E N -0.058 120.184 120.200 0.069 0.000 2.085 175 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 175 E C 2.354 178.902 176.600 -0.088 0.000 0.994 175 E CA 1.099 57.497 56.400 -0.004 0.000 0.801 175 E CB -0.389 29.374 29.700 0.105 0.000 0.743 175 E HN 0.610 nan 8.360 nan 0.000 0.453 176 A N 1.038 123.827 122.820 -0.052 0.000 1.898 176 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 176 A C 2.044 179.569 177.584 -0.099 0.000 1.181 176 A CA 1.434 53.439 52.037 -0.054 0.000 0.620 176 A CB -0.378 18.608 19.000 -0.024 0.000 0.819 176 A HN 0.167 nan 8.150 nan 0.000 0.442 177 Q N -0.846 118.866 119.800 -0.146 0.000 2.046 177 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 177 Q C 2.268 178.133 176.000 -0.226 0.000 0.975 177 Q CA 2.160 57.858 55.803 -0.176 0.000 0.836 177 Q CB -0.256 28.368 28.738 -0.189 0.000 0.896 177 Q HN 0.854 nan 8.270 nan 0.000 0.428 178 T N -2.660 111.683 114.554 -0.352 0.000 3.057 178 T HA 0.048 4.398 4.350 -0.000 0.000 0.254 178 T C 1.477 176.081 174.700 -0.159 0.000 1.094 178 T CA 0.380 62.296 62.100 -0.307 0.000 1.088 178 T CB 0.147 68.674 68.868 -0.568 0.000 0.934 178 T HN -0.018 nan 8.240 nan 0.000 0.497 179 E N 2.659 122.782 120.200 -0.128 0.000 2.097 179 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 179 E C -0.686 175.890 176.600 -0.039 0.000 1.000 179 E CA 1.382 57.750 56.400 -0.054 0.000 0.804 179 E CB -1.273 28.403 29.700 -0.040 0.000 0.740 179 E HN 0.453 nan 8.360 nan 0.000 0.454 180 P HA -0.117 nan 4.420 nan 0.000 0.218 180 P C 1.317 178.582 177.300 -0.057 0.000 1.149 180 P CA 0.910 63.977 63.100 -0.055 0.000 0.817 180 P CB 0.109 31.761 31.700 -0.080 0.000 0.785 181 V N -0.433 119.432 119.914 -0.081 0.000 2.307 181 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 181 V C 2.437 178.567 176.094 0.060 0.000 1.045 181 V CA 1.603 63.856 62.300 -0.079 0.000 1.024 181 V CB -1.277 30.517 31.823 -0.049 0.000 0.651 181 V HN 0.062 nan 8.190 nan 0.000 0.449 182 L N -0.192 121.088 121.223 0.096 0.000 2.042 182 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 182 L C 2.633 179.575 176.870 0.120 0.000 1.076 182 L CA 1.935 56.866 54.840 0.151 0.000 0.749 182 L CB -0.587 41.531 42.059 0.098 0.000 0.893 182 L HN 0.434 nan 8.230 nan 0.000 0.432 183 E N -0.453 119.786 120.200 0.065 0.000 2.077 183 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 183 E C 2.168 178.794 176.600 0.044 0.000 0.989 183 E CA 1.319 57.744 56.400 0.043 0.000 0.800 183 E CB -0.113 29.601 29.700 0.024 0.000 0.746 183 E HN 0.448 nan 8.360 nan 0.000 0.452 184 Y N -0.076 120.153 120.300 -0.119 0.000 2.145 184 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 184 Y C 1.782 177.565 175.900 -0.196 0.000 1.145 184 Y CA 1.942 59.914 58.100 -0.214 0.000 1.148 184 Y CB -0.401 37.825 38.460 -0.390 0.000 0.981 184 Y HN 0.105 nan 8.280 nan 0.000 0.507 185 Y N -0.070 120.299 120.300 0.113 0.000 2.373 185 Y HA -0.067 4.482 4.550 -0.000 0.000 0.293 185 Y C 2.713 178.589 175.900 -0.041 0.000 1.129 185 Y CA 1.238 59.343 58.100 0.008 0.000 1.226 185 Y CB -0.621 37.901 38.460 0.102 0.000 1.000 185 Y HN 0.068 nan 8.280 nan 0.000 0.549 186 R N 0.610 121.180 120.500 0.117 0.000 2.066 186 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 186 R C 2.028 178.324 176.300 -0.007 0.000 1.131 186 R CA 1.531 57.658 56.100 0.045 0.000 0.955 186 R CB -0.017 30.303 30.300 0.034 0.000 0.851 186 R HN 0.275 nan 8.270 nan 0.000 0.432 187 K N 0.255 120.624 120.400 -0.051 0.000 2.097 187 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 187 K C 1.921 178.464 176.600 -0.095 0.000 1.049 187 K CA 1.284 57.524 56.287 -0.079 0.000 0.933 187 K CB -0.029 32.404 32.500 -0.112 0.000 0.717 187 K HN 0.122 nan 8.250 nan 0.000 0.442 188 K N -0.185 120.136 120.400 -0.131 0.000 2.442 188 K HA -0.049 4.271 4.320 -0.000 0.000 0.198 188 K C 0.948 177.540 176.600 -0.015 0.000 1.042 188 K CA 0.757 56.990 56.287 -0.089 0.000 0.958 188 K CB 0.076 32.526 32.500 -0.084 0.000 0.766 188 K HN 0.426 nan 8.250 nan 0.000 0.474 189 G N 1.384 110.185 108.800 0.001 0.000 2.160 189 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 189 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 189 G C 0.587 175.503 174.900 0.027 0.000 1.008 189 G CA 0.491 45.596 45.100 0.008 0.000 0.724 189 G HN 0.290 nan 8.290 nan 0.000 0.514 190 V N -2.952 116.994 119.914 0.053 0.000 3.528 190 V HA 0.673 4.793 4.120 -0.000 0.000 0.294 190 V C 0.953 177.063 176.094 0.026 0.000 1.404 190 V CA 0.335 62.664 62.300 0.048 0.000 1.065 190 V CB 0.483 32.335 31.823 0.049 0.000 0.904 190 V HN 0.555 nan 8.190 nan 0.000 0.435 191 L N 2.170 123.413 121.223 0.034 0.000 2.319 191 L HA 0.645 4.985 4.340 -0.000 0.000 0.280 191 L C -0.176 176.645 176.870 -0.082 0.000 1.099 191 L CA 0.205 55.048 54.840 0.005 0.000 0.828 191 L CB 0.911 43.006 42.059 0.059 0.000 1.150 191 L HN 0.332 nan 8.230 nan 0.000 0.442 192 E N 2.660 122.768 120.200 -0.152 0.000 2.141 192 E HA 0.395 4.744 4.350 -0.000 0.000 0.259 192 E C -1.196 175.133 176.600 -0.452 0.000 0.883 192 E CA -0.236 55.925 56.400 -0.398 0.000 0.744 192 E CB 1.021 30.364 29.700 -0.594 0.000 1.150 192 E HN 0.653 nan 8.360 nan 0.000 0.420 193 T N 4.300 118.552 114.554 -0.503 0.000 2.795 193 T HA 0.471 4.821 4.350 -0.000 0.000 0.282 193 T C -0.759 173.597 174.700 -0.572 0.000 0.980 193 T CA -0.275 61.626 62.100 -0.331 0.000 1.012 193 T CB 0.129 68.895 68.868 -0.171 0.000 0.936 193 T HN 0.225 nan 8.240 nan 0.000 0.457 194 F N 1.700 121.612 119.950 -0.063 0.000 2.449 194 F HA 0.488 5.015 4.527 -0.000 0.000 0.342 194 F C 0.672 176.468 175.800 -0.007 0.000 1.127 194 F CA -0.747 57.224 58.000 -0.050 0.000 0.975 194 F CB 1.710 40.703 39.000 -0.013 0.000 1.146 194 F HN 0.395 nan 8.300 nan 0.000 0.444 195 S N 1.592 117.360 115.700 0.113 0.000 2.501 195 S HA 0.933 5.403 4.470 -0.000 0.000 0.301 195 S C -0.009 174.653 174.600 0.103 0.000 1.096 195 S CA -0.791 57.461 58.200 0.086 0.000 1.063 195 S CB 1.820 65.038 63.200 0.030 0.000 1.042 195 S HN 1.007 nan 8.310 nan 0.000 0.494 196 G N 0.236 109.098 108.800 0.103 0.000 2.368 196 G HA2 0.431 4.391 3.960 -0.000 0.000 0.293 196 G HA3 0.431 4.391 3.960 -0.000 0.000 0.293 196 G C 0.030 174.985 174.900 0.092 0.000 1.467 196 G CA -0.068 45.096 45.100 0.107 0.000 0.804 196 G HN 0.635 nan 8.290 nan 0.000 0.535 197 T N -2.818 111.788 114.554 0.086 0.000 2.971 197 T HA 0.402 4.752 4.350 -0.000 0.000 0.252 197 T C 0.394 175.140 174.700 0.077 0.000 1.022 197 T CA 0.442 62.586 62.100 0.073 0.000 0.980 197 T CB 0.443 69.350 68.868 0.065 0.000 1.044 197 T HN 0.440 nan 8.240 nan 0.000 0.501 198 E N 0.713 120.967 120.200 0.090 0.000 2.248 198 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 198 E C 0.031 176.694 176.600 0.105 0.000 0.877 198 E CA -0.605 55.850 56.400 0.092 0.000 0.759 198 E CB 1.996 31.750 29.700 0.090 0.000 1.182 198 E HN -0.108 nan 8.360 nan 0.000 0.418 199 T N 1.308 115.921 114.554 0.099 0.000 2.833 199 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 199 T C 1.206 175.991 174.700 0.142 0.000 1.054 199 T CA 1.146 63.310 62.100 0.108 0.000 1.135 199 T CB -0.105 68.805 68.868 0.071 0.000 0.869 199 T HN 0.306 nan 8.240 nan 0.000 0.466 200 N N 0.670 119.443 118.700 0.122 0.000 2.457 200 N HA 0.022 4.762 4.740 -0.000 0.000 0.180 200 N C 1.679 177.276 175.510 0.146 0.000 1.050 200 N CA 0.539 53.676 53.050 0.146 0.000 0.906 200 N CB 0.038 38.586 38.487 0.101 0.000 0.968 200 N HN 0.300 nan 8.380 nan 0.000 0.445 201 K N 0.283 120.761 120.400 0.130 0.000 2.305 201 K HA 0.178 4.498 4.320 -0.000 0.000 0.199 201 K C 1.773 178.480 176.600 0.179 0.000 1.047 201 K CA 0.248 56.611 56.287 0.126 0.000 0.976 201 K CB 0.346 32.924 32.500 0.131 0.000 0.765 201 K HN 0.266 nan 8.250 nan 0.000 0.474 202 I N -0.270 120.425 120.570 0.208 0.000 2.429 202 I HA -0.132 4.038 4.170 -0.000 0.000 0.247 202 I C 2.384 178.608 176.117 0.179 0.000 1.099 202 I CA 0.391 61.842 61.300 0.251 0.000 1.422 202 I CB -0.215 37.906 38.000 0.201 0.000 1.112 202 I HN 0.256 nan 8.210 nan 0.000 0.430 203 W N 3.888 125.191 121.300 0.006 0.000 2.304 203 W HA -0.214 4.445 4.660 -0.001 0.000 0.315 203 W C -0.925 175.587 176.519 -0.011 0.000 1.233 203 W CA 1.841 59.167 57.345 -0.031 0.000 1.261 203 W CB -1.508 27.933 29.460 -0.033 0.000 1.150 203 W HN 0.060 nan 8.180 nan 0.000 0.494 204 P HA -0.220 nan 4.420 nan 0.000 0.216 204 P C 1.428 178.461 177.300 -0.444 0.000 1.153 204 P CA 2.309 65.119 63.100 -0.483 0.000 0.858 204 P CB -0.573 30.899 31.700 -0.381 0.000 0.789 205 H N -1.191 117.787 119.070 -0.154 0.000 2.357 205 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 205 H C 2.016 177.240 175.328 -0.173 0.000 1.082 205 H CA 1.108 57.131 56.048 -0.042 0.000 1.342 205 H CB -0.972 28.887 29.762 0.161 0.000 1.389 205 H HN -0.025 nan 8.280 nan 0.000 0.511 206 V N 1.208 120.870 119.914 -0.421 0.000 2.358 206 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 206 V C 2.356 178.290 176.094 -0.265 0.000 1.047 206 V CA 1.543 63.480 62.300 -0.605 0.000 1.035 206 V CB -0.772 30.726 31.823 -0.543 0.000 0.658 206 V HN 0.324 nan 8.190 nan 0.000 0.452 207 Y N 1.638 121.468 120.300 -0.783 0.000 2.145 207 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 207 Y C 2.462 178.218 175.900 -0.240 0.000 1.145 207 Y CA 1.334 59.005 58.100 -0.714 0.000 1.148 207 Y CB -1.019 36.670 38.460 -1.285 0.000 0.981 207 Y HN 0.180 nan 8.280 nan 0.000 0.507 208 A N -0.339 122.364 122.820 -0.195 0.000 1.933 208 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 208 A C 2.269 179.860 177.584 0.013 0.000 1.175 208 A CA 1.549 53.500 52.037 -0.143 0.000 0.628 208 A CB -1.552 17.399 19.000 -0.082 0.000 0.814 208 A HN 0.543 nan 8.150 nan 0.000 0.444 209 F N 0.452 120.391 119.950 -0.019 0.000 2.113 209 F HA -0.061 4.466 4.527 -0.000 0.000 0.297 209 F C 1.802 177.582 175.800 -0.032 0.000 1.103 209 F CA 1.635 59.662 58.000 0.045 0.000 1.248 209 F CB -0.230 38.905 39.000 0.226 0.000 0.999 209 F HN 0.117 nan 8.300 nan 0.000 0.475 210 L N -0.076 121.025 121.223 -0.204 0.000 2.217 210 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 210 L C 2.510 179.128 176.870 -0.421 0.000 1.107 210 L CA 0.884 55.428 54.840 -0.493 0.000 0.783 210 L CB -0.746 40.906 42.059 -0.678 0.000 0.919 210 L HN 0.263 nan 8.230 nan 0.000 0.442 211 Q N -0.006 119.751 119.800 -0.071 0.000 2.226 211 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 211 Q C 2.187 178.170 176.000 -0.029 0.000 0.975 211 Q CA 2.073 57.958 55.803 0.135 0.000 0.866 211 Q CB 0.023 28.815 28.738 0.090 0.000 0.915 211 Q HN 0.636 nan 8.270 nan 0.000 0.440 212 T N -1.766 112.702 114.554 -0.143 0.000 2.962 212 T HA -0.052 4.297 4.350 -0.000 0.000 0.270 212 T C 1.443 176.034 174.700 -0.181 0.000 1.088 212 T CA 0.703 62.711 62.100 -0.153 0.000 1.127 212 T CB 0.132 68.891 68.868 -0.182 0.000 0.883 212 T HN 0.085 nan 8.240 nan 0.000 0.493 213 K N 0.717 120.963 120.400 -0.255 0.000 2.335 213 K HA 0.459 4.779 4.320 -0.000 0.000 0.195 213 K C 0.911 177.421 176.600 -0.150 0.000 1.058 213 K CA 0.202 56.344 56.287 -0.240 0.000 0.988 213 K CB 0.412 32.702 32.500 -0.351 0.000 0.880 213 K HN 0.625 nan 8.250 nan 0.000 0.513 214 L N -1.374 119.787 121.223 -0.102 0.000 2.765 214 L HA 0.588 4.928 4.340 -0.000 0.000 0.263 214 L C -2.951 174.050 176.870 0.219 0.000 1.068 214 L CA -1.865 52.982 54.840 0.011 0.000 0.903 214 L CB 2.269 44.291 42.059 -0.062 0.000 1.512 214 L HN -0.272 nan 8.230 nan 0.000 0.404 215 P HA 0.140 nan 4.420 nan 0.000 0.276 215 P C -1.255 176.220 177.300 0.291 0.000 1.264 215 P CA 0.061 63.290 63.100 0.214 0.000 0.769 215 P CB 0.980 32.758 31.700 0.130 0.000 0.840 216 Q N 2.569 122.482 119.800 0.189 0.000 2.300 216 Q HA 0.039 4.379 4.340 -0.000 0.000 0.280 216 Q C 0.618 176.617 176.000 -0.002 0.000 1.033 216 Q CA 0.273 56.051 55.803 -0.042 0.000 0.903 216 Q CB 0.857 29.556 28.738 -0.066 0.000 1.195 216 Q HN 0.424 nan 8.270 nan 0.000 0.386 217 R N 1.603 122.076 120.500 -0.044 0.000 2.484 217 R HA 0.013 4.352 4.340 -0.000 0.000 0.293 217 R C -0.465 175.820 176.300 -0.025 0.000 1.023 217 R CA 0.058 56.150 56.100 -0.014 0.000 1.037 217 R CB 0.476 30.753 30.300 -0.038 0.000 0.951 217 R HN 0.480 nan 8.270 nan 0.000 0.418 218 S N 4.512 120.210 115.700 -0.004 0.000 2.611 218 S HA -0.056 4.414 4.470 -0.000 0.000 0.317 218 S C 0.114 174.704 174.600 -0.017 0.000 1.208 218 S CA 0.418 58.615 58.200 -0.005 0.000 1.217 218 S CB 0.124 63.327 63.200 0.005 0.000 1.085 218 S HN 0.781 nan 8.310 nan 0.000 0.529 219 Q N 0.579 120.368 119.800 -0.018 0.000 2.436 219 Q HA -0.269 4.071 4.340 -0.000 0.000 0.264 219 Q C -0.017 175.965 176.000 -0.030 0.000 1.093 219 Q CA 0.804 56.596 55.803 -0.018 0.000 0.994 219 Q CB -1.020 27.713 28.738 -0.008 0.000 1.434 219 Q HN 0.741 nan 8.270 nan 0.000 0.520 220 E N 1.665 121.834 120.200 -0.051 0.000 1.858 220 E HA 0.041 4.391 4.350 -0.000 0.000 0.267 220 E C -0.043 176.522 176.600 -0.059 0.000 1.215 220 E CA 0.120 56.486 56.400 -0.057 0.000 0.952 220 E CB 0.310 29.965 29.700 -0.074 0.000 1.058 220 E HN 0.228 nan 8.360 nan 0.000 0.407 221 T N 0.522 115.056 114.554 -0.033 0.000 4.219 221 T HA 0.140 4.490 4.350 -0.000 0.000 0.263 221 T C 0.292 174.977 174.700 -0.025 0.000 1.217 221 T CA -0.541 61.547 62.100 -0.019 0.000 1.145 221 T CB 0.085 68.951 68.868 -0.004 0.000 1.298 221 T HN -0.009 nan 8.240 nan 0.000 0.999 222 S N 2.142 117.817 115.700 -0.042 0.000 3.158 222 S HA 0.499 4.969 4.470 -0.000 0.000 0.215 222 S C -0.334 174.245 174.600 -0.034 0.000 1.359 222 S CA -0.629 57.546 58.200 -0.041 0.000 0.974 222 S CB 0.185 63.352 63.200 -0.055 0.000 1.336 222 S HN 0.732 nan 8.310 nan 0.000 0.488 223 V N 2.906 122.809 119.914 -0.019 0.000 3.678 223 V HA 0.083 4.203 4.120 -0.000 0.000 0.238 223 V C 0.192 176.284 176.094 -0.002 0.000 1.328 223 V CA -0.398 61.897 62.300 -0.009 0.000 1.037 223 V CB 0.572 32.395 31.823 -0.000 0.000 0.979 223 V HN 0.610 nan 8.190 nan 0.000 0.487 224 T N 3.500 118.050 114.554 -0.006 0.000 3.107 224 T HA 0.250 4.600 4.350 -0.000 0.000 0.249 224 T C -0.613 174.087 174.700 -0.001 0.000 1.096 224 T CA -0.002 62.095 62.100 -0.004 0.000 1.012 224 T CB -0.508 68.355 68.868 -0.008 0.000 0.977 224 T HN 0.663 nan 8.240 nan 0.000 0.527 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.103 63.100 0.005 0.000 0.800 225 P CB 0.000 31.703 31.700 0.004 0.000 0.726