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 1r4b_1_B DATA FIRST_RESID 45 DATA SEQUENCE TFTEFTNVEE AKKWGNAQYK KYGLSKPEQE AIKFYTRDAS KINGPLRANQ DATA SEQUENCE GNENGLPADI LQKVKLIDQS FSKMKMPQNI ILFRGDDPAY LGPEFQDKIL DATA SEQUENCE NKDGTINKTV FEQVKAKFLK KDRTEYGYIS TSLMSAQFGG RPIVTKFKVT DATA SEQUENCE NGSKGGYIDP ISYFPGQLEV LLPRNNSYYI SDMQISPNNR QIMITAMIFK 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.753 174.700 0.088 0.000 1.109 45 T CA 0.000 62.194 62.100 0.157 0.000 1.349 45 T CB 0.000 68.895 68.868 0.046 0.000 0.612 46 F N 1.467 121.380 119.950 -0.062 0.000 2.440 46 F HA 0.630 5.155 4.527 -0.002 0.000 0.328 46 F C 1.243 176.949 175.800 -0.156 0.000 1.070 46 F CA -0.856 57.087 58.000 -0.095 0.000 1.011 46 F CB 1.231 40.177 39.000 -0.091 0.000 1.226 46 F HN 0.406 nan 8.300 nan 0.000 0.491 47 T N 1.449 115.952 114.554 -0.086 0.000 2.814 47 T HA 0.182 4.531 4.350 -0.002 0.000 0.297 47 T C -0.328 174.168 174.700 -0.340 0.000 0.956 47 T CA -0.361 61.555 62.100 -0.306 0.000 1.123 47 T CB 0.212 68.759 68.868 -0.536 0.000 0.902 47 T HN 0.518 nan 8.240 nan 0.000 0.528 48 E N 3.038 123.059 120.200 -0.298 0.000 2.165 48 E HA 0.377 4.726 4.350 -0.002 0.000 0.266 48 E C -1.119 175.344 176.600 -0.227 0.000 0.889 48 E CA -0.740 55.559 56.400 -0.169 0.000 0.756 48 E CB 0.625 30.341 29.700 0.027 0.000 1.131 48 E HN 0.378 nan 8.360 nan 0.000 0.411 49 F N 2.322 122.291 119.950 0.032 0.000 2.427 49 F HA 0.184 4.710 4.527 -0.003 0.000 0.352 49 F C 1.504 177.339 175.800 0.059 0.000 1.100 49 F CA -0.049 57.967 58.000 0.026 0.000 1.191 49 F CB 1.734 40.739 39.000 0.008 0.000 1.128 49 F HN 0.524 nan 8.300 nan 0.000 0.533 50 T N -1.836 112.850 114.554 0.221 0.000 3.058 50 T HA 0.169 4.518 4.350 -0.002 0.000 0.278 50 T C -0.039 174.718 174.700 0.094 0.000 0.974 50 T CA -0.412 61.759 62.100 0.117 0.000 0.893 50 T CB -0.232 68.678 68.868 0.070 0.000 1.138 50 T HN 0.516 nan 8.240 nan 0.000 0.529 51 N N 0.735 119.512 118.700 0.129 0.000 2.430 51 N HA 0.237 4.976 4.740 -0.002 0.000 0.290 51 N C 0.716 176.265 175.510 0.065 0.000 1.063 51 N CA -0.289 52.810 53.050 0.082 0.000 0.883 51 N CB 2.593 41.131 38.487 0.084 0.000 1.465 51 N HN -0.117 nan 8.380 nan 0.000 0.493 52 V N 3.322 123.256 119.914 0.033 0.000 2.392 52 V HA -0.203 3.915 4.120 -0.002 0.000 0.249 52 V C 2.389 178.482 176.094 -0.003 0.000 1.059 52 V CA 2.022 64.331 62.300 0.015 0.000 1.051 52 V CB -0.508 31.320 31.823 0.009 0.000 0.658 52 V HN 0.762 nan 8.190 nan 0.000 0.455 53 E N -0.294 119.910 120.200 0.008 0.000 2.077 53 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 53 E C 2.219 178.813 176.600 -0.010 0.000 0.989 53 E CA 1.254 57.656 56.400 0.003 0.000 0.800 53 E CB 0.014 29.723 29.700 0.015 0.000 0.746 53 E HN 0.525 nan 8.360 nan 0.000 0.452 54 E N 0.213 120.421 120.200 0.013 0.000 2.106 54 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 54 E C 1.848 178.333 176.600 -0.192 0.000 0.984 54 E CA 0.970 57.390 56.400 0.033 0.000 0.806 54 E CB -0.286 29.526 29.700 0.186 0.000 0.750 54 E HN 0.365 nan 8.360 nan 0.000 0.458 55 A N 1.412 124.025 122.820 -0.344 0.000 1.898 55 A HA -0.188 4.130 4.320 -0.002 0.000 0.216 55 A C 2.090 179.420 177.584 -0.424 0.000 1.181 55 A CA 1.603 53.178 52.037 -0.769 0.000 0.620 55 A CB -0.309 18.450 19.000 -0.401 0.000 0.819 55 A HN 0.123 nan 8.150 nan 0.000 0.442 56 K N -0.399 119.895 120.400 -0.177 0.000 2.057 56 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 56 K C 2.175 178.694 176.600 -0.136 0.000 1.049 56 K CA 1.646 57.885 56.287 -0.080 0.000 0.931 56 K CB -0.109 32.398 32.500 0.010 0.000 0.714 56 K HN 0.395 nan 8.250 nan 0.000 0.440 57 K N 0.603 120.940 120.400 -0.105 0.000 2.032 57 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 57 K C 1.779 178.323 176.600 -0.093 0.000 1.048 57 K CA 1.563 57.809 56.287 -0.069 0.000 0.927 57 K CB -0.490 32.004 32.500 -0.009 0.000 0.712 57 K HN 0.304 nan 8.250 nan 0.000 0.441 58 W N 0.668 121.792 121.300 -0.293 0.000 2.355 58 W HA -0.028 4.630 4.660 -0.002 0.000 0.309 58 W C 1.891 178.196 176.519 -0.356 0.000 1.206 58 W CA 2.435 59.633 57.345 -0.244 0.000 1.284 58 W CB -0.839 28.503 29.460 -0.196 0.000 1.145 58 W HN 0.167 nan 8.180 nan 0.000 0.502 59 G N 0.341 108.810 108.800 -0.551 0.000 2.459 59 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.217 59 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.217 59 G C 1.258 175.703 174.900 -0.758 0.000 1.183 59 G CA 1.476 45.746 45.100 -1.382 0.000 0.776 59 G HN 0.470 nan 8.290 nan 0.000 0.552 60 N N 0.855 119.338 118.700 -0.362 0.000 2.104 60 N HA -0.058 4.681 4.740 -0.002 0.000 0.190 60 N C 2.558 177.970 175.510 -0.162 0.000 1.024 60 N CA 0.885 53.887 53.050 -0.080 0.000 0.853 60 N CB -0.186 38.280 38.487 -0.035 0.000 1.008 60 N HN 0.366 nan 8.380 nan 0.000 0.424 61 A N 1.000 123.655 122.820 -0.276 0.000 1.908 61 A HA -0.201 4.117 4.320 -0.002 0.000 0.218 61 A C 2.157 179.514 177.584 -0.378 0.000 1.181 61 A CA 1.319 53.191 52.037 -0.276 0.000 0.627 61 A CB -0.305 18.540 19.000 -0.258 0.000 0.818 61 A HN 0.218 nan 8.150 nan 0.000 0.445 62 Q N -1.947 117.495 119.800 -0.597 0.000 2.137 62 Q HA -0.112 4.227 4.340 -0.002 0.000 0.198 62 Q C 1.935 177.403 176.000 -0.887 0.000 0.960 62 Q CA 1.576 56.994 55.803 -0.642 0.000 0.847 62 Q CB -0.507 27.761 28.738 -0.783 0.000 0.915 62 Q HN 0.887 nan 8.270 nan 0.000 0.448 63 Y N 1.805 121.604 120.300 -0.836 0.000 2.274 63 Y HA -0.149 4.399 4.550 -0.002 0.000 0.290 63 Y C 1.900 177.434 175.900 -0.610 0.000 1.145 63 Y CA 1.379 58.919 58.100 -0.933 0.000 1.203 63 Y CB 0.103 38.439 38.460 -0.208 0.000 0.984 63 Y HN -0.059 nan 8.280 nan 0.000 0.533 64 K N -0.127 120.026 120.400 -0.412 0.000 2.209 64 K HA -0.159 4.159 4.320 -0.002 0.000 0.204 64 K C 1.645 178.035 176.600 -0.350 0.000 1.048 64 K CA 1.269 57.366 56.287 -0.317 0.000 0.940 64 K CB -0.003 32.411 32.500 -0.143 0.000 0.729 64 K HN 0.152 nan 8.250 nan 0.000 0.451 65 K N -0.365 119.796 120.400 -0.400 0.000 2.305 65 K HA -0.015 4.304 4.320 -0.002 0.000 0.199 65 K C 1.652 178.178 176.600 -0.123 0.000 1.047 65 K CA 0.757 56.909 56.287 -0.226 0.000 0.976 65 K CB -0.166 32.237 32.500 -0.162 0.000 0.765 65 K HN 0.097 nan 8.250 nan 0.000 0.474 66 Y N 0.380 120.539 120.300 -0.235 0.000 2.145 66 Y HA 0.005 4.554 4.550 -0.002 0.000 0.286 66 Y C 1.626 177.416 175.900 -0.184 0.000 1.145 66 Y CA 0.882 58.859 58.100 -0.203 0.000 1.148 66 Y CB -1.025 37.285 38.460 -0.249 0.000 0.981 66 Y HN 0.221 nan 8.280 nan 0.000 0.507 67 G N 0.694 109.443 108.800 -0.085 0.000 2.295 67 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.287 67 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.287 67 G C -0.055 174.813 174.900 -0.053 0.000 1.055 67 G CA 0.126 45.178 45.100 -0.079 0.000 0.922 67 G HN 0.291 nan 8.290 nan 0.000 0.503 68 L N 0.712 121.899 121.223 -0.060 0.000 2.483 68 L HA 0.329 4.668 4.340 -0.002 0.000 0.276 68 L C 1.588 178.442 176.870 -0.026 0.000 1.213 68 L CA 0.450 55.268 54.840 -0.037 0.000 0.843 68 L CB 0.617 42.672 42.059 -0.007 0.000 1.107 68 L HN 0.594 nan 8.230 nan 0.000 0.487 69 S N 1.833 117.518 115.700 -0.024 0.000 2.645 69 S HA 0.161 4.629 4.470 -0.002 0.000 0.266 69 S C 0.857 175.455 174.600 -0.004 0.000 1.258 69 S CA -0.593 57.599 58.200 -0.015 0.000 0.990 69 S CB 1.476 64.665 63.200 -0.018 0.000 0.967 69 S HN 0.710 nan 8.310 nan 0.000 0.556 70 K N 0.993 121.393 120.400 -0.000 0.000 2.032 70 K HA -0.037 4.282 4.320 -0.002 0.000 0.209 70 K C -1.071 175.530 176.600 0.003 0.000 1.048 70 K CA 1.680 57.971 56.287 0.007 0.000 0.927 70 K CB -1.380 31.123 32.500 0.005 0.000 0.712 70 K HN 0.486 nan 8.250 nan 0.000 0.441 71 P HA -0.105 nan 4.420 nan 0.000 0.217 71 P C 0.435 177.723 177.300 -0.019 0.000 1.151 71 P CA 1.314 64.406 63.100 -0.013 0.000 0.828 71 P CB 0.083 31.772 31.700 -0.017 0.000 0.788 72 E N -0.252 119.932 120.200 -0.027 0.000 2.051 72 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 72 E C 2.226 178.806 176.600 -0.032 0.000 0.991 72 E CA 1.072 57.443 56.400 -0.048 0.000 0.799 72 E CB -0.467 29.191 29.700 -0.070 0.000 0.748 72 E HN 0.353 nan 8.360 nan 0.000 0.449 73 Q N 0.624 120.423 119.800 -0.001 0.000 2.096 73 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 73 Q C 2.038 178.061 176.000 0.038 0.000 0.982 73 Q CA 1.460 57.282 55.803 0.032 0.000 0.850 73 Q CB -0.120 28.654 28.738 0.059 0.000 0.901 73 Q HN 0.335 nan 8.270 nan 0.000 0.422 74 E N 0.192 120.411 120.200 0.032 0.000 2.204 74 E HA -0.149 4.199 4.350 -0.002 0.000 0.194 74 E C 1.859 178.503 176.600 0.073 0.000 0.989 74 E CA 0.772 57.203 56.400 0.051 0.000 0.824 74 E CB -0.039 29.679 29.700 0.030 0.000 0.756 74 E HN 0.355 nan 8.360 nan 0.000 0.477 75 A N 0.875 123.715 122.820 0.033 0.000 1.897 75 A HA -0.114 4.204 4.320 -0.002 0.000 0.215 75 A C 2.114 179.758 177.584 0.099 0.000 1.181 75 A CA 0.819 52.881 52.037 0.040 0.000 0.620 75 A CB -0.374 18.613 19.000 -0.022 0.000 0.821 75 A HN 0.111 nan 8.150 nan 0.000 0.443 76 I N -0.401 120.190 120.570 0.034 0.000 2.202 76 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 76 I C 2.489 178.694 176.117 0.146 0.000 1.091 76 I CA 1.816 63.139 61.300 0.037 0.000 1.368 76 I CB -0.245 37.728 38.000 -0.044 0.000 1.058 76 I HN 0.368 nan 8.210 nan 0.000 0.410 77 K N 1.087 121.559 120.400 0.121 0.000 2.044 77 K HA -0.283 4.036 4.320 -0.002 0.000 0.210 77 K C 2.236 178.915 176.600 0.131 0.000 1.049 77 K CA 1.974 58.334 56.287 0.122 0.000 0.927 77 K CB -0.390 32.172 32.500 0.104 0.000 0.713 77 K HN 0.168 nan 8.250 nan 0.000 0.443 78 F N 0.565 120.532 119.950 0.028 0.000 2.126 78 F HA -0.272 4.254 4.527 -0.002 0.000 0.299 78 F C 2.137 177.948 175.800 0.017 0.000 1.096 78 F CA 1.887 59.886 58.000 -0.001 0.000 1.255 78 F CB -0.547 38.461 39.000 0.013 0.000 0.997 78 F HN 0.208 nan 8.300 nan 0.000 0.479 79 Y N 1.274 121.652 120.300 0.130 0.000 2.097 79 Y HA -0.288 4.261 4.550 -0.002 0.000 0.282 79 Y C 2.829 178.713 175.900 -0.027 0.000 1.152 79 Y CA 2.646 60.770 58.100 0.039 0.000 1.136 79 Y CB -1.065 37.398 38.460 0.006 0.000 0.975 79 Y HN 0.191 nan 8.280 nan 0.000 0.498 80 T N -1.253 113.338 114.554 0.063 0.000 2.929 80 T HA -0.227 4.122 4.350 -0.002 0.000 0.271 80 T C 1.983 176.657 174.700 -0.043 0.000 1.085 80 T CA 1.410 63.524 62.100 0.023 0.000 1.125 80 T CB -0.558 68.411 68.868 0.169 0.000 0.874 80 T HN 0.477 nan 8.240 nan 0.000 0.494 81 R N 1.542 121.874 120.500 -0.281 0.000 2.092 81 R HA -0.051 4.288 4.340 -0.002 0.000 0.231 81 R C -0.178 175.925 176.300 -0.327 0.000 1.119 81 R CA 1.637 57.389 56.100 -0.580 0.000 0.970 81 R CB 0.073 29.816 30.300 -0.928 0.000 0.864 81 R HN 0.400 nan 8.270 nan 0.000 0.440 82 D N -1.856 118.328 120.400 -0.361 0.000 2.312 82 D HA 0.161 4.799 4.640 -0.002 0.000 0.229 82 D C -0.231 175.875 176.300 -0.323 0.000 1.337 82 D CA 0.119 53.958 54.000 -0.267 0.000 0.964 82 D CB 1.365 42.013 40.800 -0.253 0.000 1.456 82 D HN 0.123 nan 8.370 nan 0.000 0.547 83 A N 2.079 124.668 122.820 -0.386 0.000 1.969 83 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 83 A C 2.053 179.539 177.584 -0.162 0.000 1.169 83 A CA 1.885 53.566 52.037 -0.593 0.000 0.635 83 A CB -0.362 18.210 19.000 -0.712 0.000 0.810 83 A HN 0.602 nan 8.150 nan 0.000 0.445 84 S N -0.422 115.228 115.700 -0.083 0.000 2.419 84 S HA -0.138 4.331 4.470 -0.002 0.000 0.233 84 S C 1.674 176.302 174.600 0.046 0.000 1.016 84 S CA 1.323 59.531 58.200 0.013 0.000 0.974 84 S CB -0.230 62.974 63.200 0.006 0.000 0.786 84 S HN 0.364 nan 8.310 nan 0.000 0.492 85 K N 0.905 121.316 120.400 0.019 0.000 2.442 85 K HA 0.267 4.586 4.320 -0.002 0.000 0.198 85 K C 1.600 178.303 176.600 0.173 0.000 1.042 85 K CA 0.643 56.978 56.287 0.079 0.000 0.958 85 K CB -0.339 32.191 32.500 0.050 0.000 0.766 85 K HN 0.566 nan 8.250 nan 0.000 0.474 86 I N -0.125 120.572 120.570 0.212 0.000 3.443 86 I HA -0.078 4.091 4.170 -0.002 0.000 0.277 86 I C 1.227 177.527 176.117 0.305 0.000 1.169 86 I CA 0.073 61.565 61.300 0.320 0.000 1.419 86 I CB 0.066 38.365 38.000 0.498 0.000 1.331 86 I HN -0.025 nan 8.210 nan 0.000 0.458 87 N N 1.537 120.423 118.700 0.310 0.000 2.331 87 N HA -0.073 4.666 4.740 -0.002 0.000 0.180 87 N C 1.772 177.390 175.510 0.180 0.000 1.019 87 N CA 1.309 54.521 53.050 0.270 0.000 0.881 87 N CB -0.475 38.185 38.487 0.289 0.000 0.972 87 N HN 0.375 nan 8.380 nan 0.000 0.435 88 G N 2.264 111.150 108.800 0.143 0.000 2.511 88 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.216 88 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.216 88 G C -0.734 174.224 174.900 0.098 0.000 1.218 88 G CA 0.636 45.800 45.100 0.108 0.000 0.788 88 G HN 0.329 nan 8.290 nan 0.000 0.560 89 P HA -0.030 nan 4.420 nan 0.000 0.216 89 P C 2.120 179.455 177.300 0.059 0.000 1.150 89 P CA 0.645 63.788 63.100 0.072 0.000 0.837 89 P CB -0.108 31.641 31.700 0.082 0.000 0.786 90 L N -0.938 120.338 121.223 0.088 0.000 2.017 90 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 90 L C 2.627 179.522 176.870 0.041 0.000 1.073 90 L CA 1.668 56.544 54.840 0.060 0.000 0.745 90 L CB -0.524 41.590 42.059 0.092 0.000 0.894 90 L HN -0.083 nan 8.230 nan 0.000 0.432 91 R N -0.558 120.016 120.500 0.123 0.000 2.148 91 R HA -0.069 4.269 4.340 -0.002 0.000 0.223 91 R C 2.299 178.648 176.300 0.081 0.000 1.088 91 R CA 0.986 57.205 56.100 0.197 0.000 0.985 91 R CB -0.261 30.175 30.300 0.226 0.000 0.880 91 R HN 0.347 nan 8.270 nan 0.000 0.451 92 A N 1.415 124.257 122.820 0.036 0.000 1.897 92 A HA -0.079 4.240 4.320 -0.002 0.000 0.215 92 A C 1.586 179.136 177.584 -0.055 0.000 1.181 92 A CA 0.982 53.024 52.037 0.008 0.000 0.620 92 A CB -0.218 18.794 19.000 0.021 0.000 0.821 92 A HN 0.227 nan 8.150 nan 0.000 0.443 93 N N 0.550 119.196 118.700 -0.089 0.000 2.434 93 N HA -0.030 4.709 4.740 -0.002 0.000 0.196 93 N C -0.529 174.820 175.510 -0.269 0.000 1.183 93 N CA 0.439 53.411 53.050 -0.129 0.000 0.849 93 N CB 0.021 38.453 38.487 -0.091 0.000 0.992 93 N HN 0.419 nan 8.380 nan 0.000 0.460 94 Q N -0.941 118.589 119.800 -0.449 0.000 2.457 94 Q HA -0.224 4.115 4.340 -0.002 0.000 0.283 94 Q C 0.775 176.092 176.000 -1.137 0.000 1.234 94 Q CA 0.888 56.041 55.803 -1.083 0.000 0.877 94 Q CB -2.251 26.145 28.738 -0.569 0.000 1.250 94 Q HN 0.609 nan 8.270 nan 0.000 0.481 95 G N 0.267 108.664 108.800 -0.671 0.000 2.159 95 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.256 95 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.256 95 G C -0.070 174.735 174.900 -0.159 0.000 0.977 95 G CA 0.274 45.203 45.100 -0.284 0.000 0.652 95 G HN 0.501 nan 8.290 nan 0.000 0.531 96 N N 1.469 120.068 118.700 -0.169 0.000 2.482 96 N HA 0.319 5.057 4.740 -0.002 0.000 0.242 96 N C 1.765 177.244 175.510 -0.052 0.000 1.100 96 N CA 0.378 53.372 53.050 -0.094 0.000 0.946 96 N CB 0.412 38.843 38.487 -0.093 0.000 1.227 96 N HN 0.490 nan 8.380 nan 0.000 0.508 97 E N 2.949 123.132 120.200 -0.028 0.000 2.265 97 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 97 E C 0.186 176.786 176.600 -0.001 0.000 0.996 97 E CA 1.075 57.473 56.400 -0.003 0.000 0.832 97 E CB -0.458 29.251 29.700 0.014 0.000 0.756 97 E HN 0.703 nan 8.360 nan 0.000 0.491 98 N N 0.967 119.662 118.700 -0.009 0.000 2.430 98 N HA -0.093 4.646 4.740 -0.002 0.000 0.186 98 N C 1.444 176.950 175.510 -0.007 0.000 1.032 98 N CA 0.867 53.913 53.050 -0.007 0.000 0.893 98 N CB -0.114 38.367 38.487 -0.010 0.000 0.957 98 N HN 0.323 nan 8.380 nan 0.000 0.442 99 G N 0.211 109.004 108.800 -0.011 0.000 3.502 99 G HA2 0.312 4.271 3.960 -0.002 0.000 0.267 99 G HA3 0.312 4.271 3.960 -0.002 0.000 0.267 99 G C 0.062 174.962 174.900 0.001 0.000 1.090 99 G CA -0.287 44.808 45.100 -0.009 0.000 0.795 99 G HN 0.008 nan 8.290 nan 0.000 0.535 100 L N 0.851 122.079 121.223 0.008 0.000 2.334 100 L HA 0.441 4.780 4.340 -0.002 0.000 0.275 100 L C -2.039 174.843 176.870 0.021 0.000 1.036 100 L CA -2.125 52.728 54.840 0.022 0.000 0.807 100 L CB 1.707 43.787 42.059 0.035 0.000 1.231 100 L HN -0.125 nan 8.230 nan 0.000 0.438 101 P HA 0.037 nan 4.420 nan 0.000 0.269 101 P C 0.019 177.327 177.300 0.013 0.000 1.217 101 P CA -0.176 62.935 63.100 0.019 0.000 0.783 101 P CB 0.730 32.445 31.700 0.026 0.000 0.898 102 A N 2.108 124.931 122.820 0.004 0.000 1.969 102 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 102 A C 1.689 179.261 177.584 -0.020 0.000 1.169 102 A CA 1.747 53.781 52.037 -0.005 0.000 0.635 102 A CB -1.057 17.939 19.000 -0.007 0.000 0.810 102 A HN 0.682 nan 8.150 nan 0.000 0.445 103 D N 0.543 120.927 120.400 -0.027 0.000 2.117 103 D HA -0.151 4.488 4.640 -0.002 0.000 0.198 103 D C 1.678 177.929 176.300 -0.081 0.000 0.982 103 D CA 1.072 55.032 54.000 -0.067 0.000 0.828 103 D CB -0.583 40.179 40.800 -0.064 0.000 0.967 103 D HN 0.337 nan 8.370 nan 0.000 0.464 104 I N 0.618 121.178 120.570 -0.016 0.000 2.252 104 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 104 I C 2.524 178.664 176.117 0.039 0.000 1.102 104 I CA 0.376 61.695 61.300 0.032 0.000 1.385 104 I CB -1.189 36.862 38.000 0.086 0.000 1.064 104 I HN 0.061 nan 8.210 nan 0.000 0.414 105 L N 0.958 122.198 121.223 0.028 0.000 2.042 105 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 105 L C 2.539 179.422 176.870 0.022 0.000 1.076 105 L CA 1.913 56.773 54.840 0.033 0.000 0.749 105 L CB -1.072 40.999 42.059 0.020 0.000 0.893 105 L HN 0.224 nan 8.230 nan 0.000 0.432 106 Q N -0.522 119.272 119.800 -0.010 0.000 2.084 106 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 106 Q C 2.103 178.087 176.000 -0.026 0.000 0.978 106 Q CA 1.915 57.703 55.803 -0.024 0.000 0.844 106 Q CB -0.017 28.691 28.738 -0.050 0.000 0.898 106 Q HN 0.508 nan 8.270 nan 0.000 0.426 107 K N -0.622 119.749 120.400 -0.047 0.000 2.057 107 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 107 K C 2.105 178.728 176.600 0.039 0.000 1.050 107 K CA 1.358 57.623 56.287 -0.036 0.000 0.935 107 K CB -0.598 31.853 32.500 -0.082 0.000 0.715 107 K HN 0.110 nan 8.250 nan 0.000 0.439 108 V N 2.874 122.849 119.914 0.102 0.000 2.324 108 V HA -0.253 3.865 4.120 -0.002 0.000 0.250 108 V C 2.358 178.551 176.094 0.165 0.000 1.060 108 V CA 1.798 64.219 62.300 0.201 0.000 1.042 108 V CB -0.437 31.512 31.823 0.210 0.000 0.650 108 V HN 0.329 nan 8.190 nan 0.000 0.450 109 K N -0.515 119.941 120.400 0.093 0.000 2.148 109 K HA -0.050 4.269 4.320 -0.002 0.000 0.204 109 K C 2.081 178.714 176.600 0.055 0.000 1.050 109 K CA 1.116 57.447 56.287 0.074 0.000 0.942 109 K CB -0.285 32.240 32.500 0.043 0.000 0.724 109 K HN 0.399 nan 8.250 nan 0.000 0.446 110 L N 0.678 121.916 121.223 0.025 0.000 2.072 110 L HA -0.110 4.229 4.340 -0.002 0.000 0.205 110 L C 2.371 179.216 176.870 -0.041 0.000 1.079 110 L CA 0.848 55.681 54.840 -0.011 0.000 0.752 110 L CB -0.339 41.703 42.059 -0.029 0.000 0.906 110 L HN 0.069 nan 8.230 nan 0.000 0.436 111 I N -0.224 120.320 120.570 -0.044 0.000 2.142 111 I HA -0.311 3.858 4.170 -0.002 0.000 0.240 111 I C 2.136 178.263 176.117 0.017 0.000 1.078 111 I CA 1.232 62.447 61.300 -0.141 0.000 1.343 111 I CB -0.543 37.289 38.000 -0.281 0.000 1.046 111 I HN 0.260 nan 8.210 nan 0.000 0.405 112 D N 0.761 121.313 120.400 0.252 0.000 2.126 112 D HA -0.260 4.379 4.640 -0.002 0.000 0.190 112 D C 2.200 178.632 176.300 0.220 0.000 1.001 112 D CA 1.474 55.683 54.000 0.348 0.000 0.841 112 D CB -0.467 40.471 40.800 0.231 0.000 0.949 112 D HN 0.436 nan 8.370 nan 0.000 0.446 113 Q N 0.169 120.020 119.800 0.086 0.000 2.096 113 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 113 Q C 2.284 178.273 176.000 -0.018 0.000 0.982 113 Q CA 1.859 57.684 55.803 0.036 0.000 0.850 113 Q CB -0.157 28.584 28.738 0.005 0.000 0.901 113 Q HN 0.353 nan 8.270 nan 0.000 0.422 114 S N -0.069 115.553 115.700 -0.130 0.000 2.419 114 S HA -0.170 4.298 4.470 -0.002 0.000 0.235 114 S C 1.550 175.968 174.600 -0.304 0.000 1.019 114 S CA 0.989 59.030 58.200 -0.264 0.000 0.982 114 S CB -0.523 62.430 63.200 -0.411 0.000 0.789 114 S HN 0.312 nan 8.310 nan 0.000 0.490 115 F N 2.464 122.381 119.950 -0.056 0.000 2.451 115 F HA 0.109 4.634 4.527 -0.002 0.000 0.299 115 F C 2.675 178.445 175.800 -0.051 0.000 1.101 115 F CA 0.646 58.609 58.000 -0.062 0.000 1.436 115 F CB -0.767 38.223 39.000 -0.018 0.000 1.074 115 F HN 0.179 nan 8.300 nan 0.000 0.553 116 S N -0.159 115.597 115.700 0.094 0.000 2.419 116 S HA -0.190 4.279 4.470 -0.002 0.000 0.235 116 S C 1.804 176.416 174.600 0.019 0.000 1.019 116 S CA 1.257 59.490 58.200 0.054 0.000 0.982 116 S CB -0.234 62.986 63.200 0.034 0.000 0.789 116 S HN 0.446 nan 8.310 nan 0.000 0.490 117 K N -0.137 120.243 120.400 -0.035 0.000 2.361 117 K HA 0.275 4.594 4.320 -0.002 0.000 0.194 117 K C -0.014 176.513 176.600 -0.122 0.000 1.032 117 K CA 0.367 56.620 56.287 -0.057 0.000 1.048 117 K CB 0.290 32.742 32.500 -0.079 0.000 0.842 117 K HN 0.323 nan 8.250 nan 0.000 0.526 118 M N 2.155 121.642 119.600 -0.189 0.000 2.085 118 M HA 0.320 4.799 4.480 -0.002 0.000 0.309 118 M C -0.985 175.307 176.300 -0.012 0.000 0.947 118 M CA -0.570 54.527 55.300 -0.338 0.000 0.918 118 M CB 1.536 33.763 32.600 -0.622 0.000 1.504 118 M HN -0.238 nan 8.290 nan 0.000 0.420 119 K N 3.005 123.450 120.400 0.075 0.000 2.477 119 K HA 0.596 4.915 4.320 -0.002 0.000 0.255 119 K C -0.852 175.869 176.600 0.203 0.000 0.952 119 K CA -0.856 55.511 56.287 0.134 0.000 0.826 119 K CB 2.234 34.801 32.500 0.111 0.000 1.331 119 K HN 0.567 nan 8.250 nan 0.000 0.437 120 M N 3.294 123.021 119.600 0.212 0.000 2.238 120 M HA 0.095 4.573 4.480 -0.002 0.000 0.350 120 M C -1.409 175.039 176.300 0.246 0.000 1.321 120 M CA -1.903 53.566 55.300 0.282 0.000 1.097 120 M CB -0.176 32.561 32.600 0.228 0.000 1.713 120 M HN 0.253 nan 8.290 nan 0.000 0.455 121 P HA 0.031 nan 4.420 nan 0.000 0.255 121 P C -0.596 176.825 177.300 0.200 0.000 1.248 121 P CA 0.593 63.838 63.100 0.242 0.000 0.807 121 P CB 0.495 32.363 31.700 0.280 0.000 1.150 122 Q N -1.950 117.961 119.800 0.186 0.000 2.702 122 Q HA 0.307 4.645 4.340 -0.002 0.000 0.289 122 Q C -1.393 174.600 176.000 -0.012 0.000 0.923 122 Q CA -0.976 54.866 55.803 0.065 0.000 0.787 122 Q CB -0.044 28.733 28.738 0.065 0.000 1.476 122 Q HN -0.299 nan 8.270 nan 0.000 0.402 123 N N 0.851 119.451 118.700 -0.167 0.000 2.468 123 N HA 0.410 5.148 4.740 -0.002 0.000 0.265 123 N C -0.909 174.525 175.510 -0.128 0.000 1.199 123 N CA 0.335 53.178 53.050 -0.345 0.000 0.928 123 N CB 0.594 38.466 38.487 -1.025 0.000 1.059 123 N HN 0.598 nan 8.380 nan 0.000 0.467 124 I N 1.754 122.418 120.570 0.157 0.000 2.913 124 I HA 0.425 4.594 4.170 -0.002 0.000 0.302 124 I C -1.172 175.019 176.117 0.122 0.000 1.246 124 I CA -0.849 60.486 61.300 0.059 0.000 1.010 124 I CB 1.880 39.830 38.000 -0.083 0.000 1.259 124 I HN 0.303 nan 8.210 nan 0.000 0.434 125 I N 6.715 127.258 120.570 -0.046 0.000 2.385 125 I HA 0.433 4.601 4.170 -0.002 0.000 0.294 125 I C -0.809 175.145 176.117 -0.271 0.000 0.988 125 I CA -0.256 60.918 61.300 -0.210 0.000 1.265 125 I CB 1.336 39.161 38.000 -0.292 0.000 1.388 125 I HN 0.339 nan 8.210 nan 0.000 0.480 126 L N 5.663 126.683 121.223 -0.338 0.000 2.333 126 L HA 0.632 4.971 4.340 -0.002 0.000 0.263 126 L C -1.221 175.425 176.870 -0.374 0.000 1.014 126 L CA -0.683 54.045 54.840 -0.187 0.000 0.820 126 L CB 1.878 43.965 42.059 0.048 0.000 1.352 126 L HN 0.335 nan 8.230 nan 0.000 0.421 127 F N 0.172 120.234 119.950 0.186 0.000 2.588 127 F HA 0.717 5.243 4.527 -0.002 0.000 0.314 127 F C -0.096 175.645 175.800 -0.098 0.000 1.069 127 F CA -0.671 57.370 58.000 0.069 0.000 0.931 127 F CB 2.132 41.252 39.000 0.201 0.000 1.260 127 F HN 0.255 nan 8.300 nan 0.000 0.465 128 R N 0.137 120.449 120.500 -0.313 0.000 2.668 128 R HA 0.709 5.047 4.340 -0.002 0.000 0.272 128 R C -0.998 174.647 176.300 -1.092 0.000 1.019 128 R CA -0.877 54.763 56.100 -0.767 0.000 0.894 128 R CB 2.335 32.481 30.300 -0.257 0.000 1.228 128 R HN 0.910 nan 8.270 nan 0.000 0.460 129 G N 1.297 109.329 108.800 -1.280 0.000 2.432 129 G HA2 0.510 4.468 3.960 -0.002 0.000 0.331 129 G HA3 0.510 4.468 3.960 -0.002 0.000 0.331 129 G C -1.199 173.520 174.900 -0.302 0.000 1.170 129 G CA -0.226 44.539 45.100 -0.557 0.000 0.943 129 G HN 0.531 nan 8.290 nan 0.000 0.483 130 D N -0.271 120.001 120.400 -0.213 0.000 2.602 130 D HA 0.260 4.899 4.640 -0.002 0.000 0.236 130 D C -1.082 175.187 176.300 -0.051 0.000 1.209 130 D CA -0.421 53.491 54.000 -0.147 0.000 0.831 130 D CB 2.879 43.502 40.800 -0.295 0.000 1.478 130 D HN 0.253 nan 8.370 nan 0.000 0.438 131 D N 0.169 120.578 120.400 0.014 0.000 2.388 131 D HA 0.228 4.867 4.640 -0.002 0.000 0.254 131 D C -1.520 174.835 176.300 0.091 0.000 1.111 131 D CA -1.469 52.558 54.000 0.044 0.000 0.993 131 D CB 1.057 41.886 40.800 0.049 0.000 1.118 131 D HN -0.067 nan 8.370 nan 0.000 0.502 132 P HA -0.127 nan 4.420 nan 0.000 0.218 132 P C 0.945 178.331 177.300 0.144 0.000 1.146 132 P CA 1.432 64.602 63.100 0.117 0.000 0.813 132 P CB 0.140 31.896 31.700 0.095 0.000 0.778 133 A N -1.084 121.811 122.820 0.124 0.000 2.076 133 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 133 A C 2.126 179.788 177.584 0.130 0.000 1.160 133 A CA 1.348 53.455 52.037 0.117 0.000 0.653 133 A CB -1.922 17.135 19.000 0.095 0.000 0.801 133 A HN 0.243 nan 8.150 nan 0.000 0.455 134 Y N 0.410 120.730 120.300 0.034 0.000 2.315 134 Y HA -0.135 4.414 4.550 -0.002 0.000 0.288 134 Y C 1.536 177.433 175.900 -0.005 0.000 1.154 134 Y CA 1.748 59.852 58.100 0.007 0.000 1.229 134 Y CB -0.225 38.215 38.460 -0.034 0.000 0.980 134 Y HN 0.245 nan 8.280 nan 0.000 0.540 135 L N 0.188 121.370 121.223 -0.068 0.000 2.558 135 L HA 0.253 4.591 4.340 -0.002 0.000 0.225 135 L C 1.095 178.103 176.870 0.230 0.000 1.128 135 L CA 0.316 55.133 54.840 -0.038 0.000 0.868 135 L CB -0.825 41.352 42.059 0.197 0.000 1.006 135 L HN 0.438 nan 8.230 nan 0.000 0.454 136 G N 0.106 108.976 108.800 0.116 0.000 2.663 136 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.686 136 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.686 136 G C -2.319 172.626 174.900 0.074 0.000 1.288 136 G CA -0.420 44.742 45.100 0.104 0.000 0.836 136 G HN -0.074 nan 8.290 nan 0.000 0.584 137 P HA -0.060 nan 4.420 nan 0.000 0.220 137 P C 1.336 178.592 177.300 -0.073 0.000 1.148 137 P CA 1.901 64.994 63.100 -0.011 0.000 0.803 137 P CB -0.059 31.629 31.700 -0.019 0.000 0.782 138 E N -1.391 118.687 120.200 -0.204 0.000 2.274 138 E HA -0.073 4.276 4.350 -0.002 0.000 0.194 138 E C 1.041 177.387 176.600 -0.423 0.000 0.996 138 E CA 0.817 56.978 56.400 -0.399 0.000 0.840 138 E CB -0.537 28.761 29.700 -0.670 0.000 0.772 138 E HN 0.245 nan 8.360 nan 0.000 0.491 139 F N 0.717 120.701 119.950 0.058 0.000 2.680 139 F HA 0.209 4.735 4.527 -0.002 0.000 0.290 139 F C 2.289 178.130 175.800 0.068 0.000 1.114 139 F CA -0.424 57.620 58.000 0.074 0.000 1.333 139 F CB -0.261 38.808 39.000 0.115 0.000 1.091 139 F HN -0.127 nan 8.300 nan 0.000 0.606 140 Q N 0.765 120.697 119.800 0.220 0.000 2.124 140 Q HA -0.269 4.070 4.340 -0.002 0.000 0.215 140 Q C 0.685 176.755 176.000 0.117 0.000 1.015 140 Q CA 2.440 58.330 55.803 0.145 0.000 0.890 140 Q CB -0.122 28.671 28.738 0.092 0.000 0.966 140 Q HN 0.351 nan 8.270 nan 0.000 0.412 141 D N -1.752 118.706 120.400 0.097 0.000 2.363 141 D HA 0.057 4.696 4.640 -0.002 0.000 0.214 141 D C 0.815 177.166 176.300 0.084 0.000 1.093 141 D CA 0.259 54.303 54.000 0.075 0.000 0.837 141 D CB 0.403 41.233 40.800 0.050 0.000 0.948 141 D HN 0.202 nan 8.370 nan 0.000 0.507 142 K N -0.025 120.449 120.400 0.124 0.000 2.399 142 K HA 0.110 4.429 4.320 -0.002 0.000 0.196 142 K C 1.663 178.344 176.600 0.136 0.000 1.117 142 K CA -0.191 56.176 56.287 0.133 0.000 0.965 142 K CB 0.715 33.321 32.500 0.176 0.000 0.983 142 K HN -0.116 nan 8.250 nan 0.000 0.531 143 I N 1.408 122.070 120.570 0.153 0.000 2.493 143 I HA -0.068 4.101 4.170 -0.002 0.000 0.254 143 I C 0.040 176.197 176.117 0.066 0.000 1.160 143 I CA 1.154 62.524 61.300 0.118 0.000 1.445 143 I CB 0.194 38.265 38.000 0.119 0.000 1.086 143 I HN -0.044 nan 8.210 nan 0.000 0.433 144 L N 1.309 122.566 121.223 0.058 0.000 2.309 144 L HA 0.326 4.665 4.340 -0.002 0.000 0.282 144 L C 0.113 177.000 176.870 0.029 0.000 1.036 144 L CA -0.757 54.101 54.840 0.030 0.000 0.806 144 L CB 0.831 42.905 42.059 0.025 0.000 1.220 144 L HN 0.055 nan 8.230 nan 0.000 0.429 145 N N 1.773 120.482 118.700 0.015 0.000 2.354 145 N HA 0.056 4.794 4.740 -0.002 0.000 0.246 145 N C 0.859 176.376 175.510 0.012 0.000 1.285 145 N CA -0.385 52.674 53.050 0.015 0.000 0.925 145 N CB 0.847 39.338 38.487 0.007 0.000 1.174 145 N HN 0.453 nan 8.380 nan 0.000 0.478 146 K N 0.898 121.305 120.400 0.012 0.000 2.103 146 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 146 K C 0.496 177.099 176.600 0.005 0.000 1.048 146 K CA 1.447 57.739 56.287 0.010 0.000 0.930 146 K CB -0.411 32.094 32.500 0.009 0.000 0.716 146 K HN 0.643 nan 8.250 nan 0.000 0.444 147 D N -1.537 118.864 120.400 0.001 0.000 2.349 147 D HA 0.021 4.660 4.640 -0.002 0.000 0.224 147 D C 1.019 177.315 176.300 -0.007 0.000 1.029 147 D CA 0.873 54.871 54.000 -0.003 0.000 0.879 147 D CB -0.160 40.637 40.800 -0.005 0.000 0.906 147 D HN 0.293 nan 8.370 nan 0.000 0.528 148 G N -0.050 108.747 108.800 -0.005 0.000 2.176 148 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.253 148 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.253 148 G C 0.492 175.381 174.900 -0.019 0.000 0.979 148 G CA 0.557 45.652 45.100 -0.009 0.000 0.641 148 G HN 0.786 nan 8.290 nan 0.000 0.530 149 T N -0.625 113.916 114.554 -0.022 0.000 2.849 149 T HA 0.670 5.019 4.350 -0.002 0.000 0.284 149 T C 0.697 175.373 174.700 -0.041 0.000 1.004 149 T CA -0.851 61.227 62.100 -0.037 0.000 1.021 149 T CB 1.647 70.494 68.868 -0.035 0.000 1.013 149 T HN 0.361 nan 8.240 nan 0.000 0.527 150 I N 2.961 123.487 120.570 -0.074 0.000 2.517 150 I HA 0.101 4.269 4.170 -0.002 0.000 0.285 150 I C 0.982 177.068 176.117 -0.051 0.000 1.106 150 I CA -0.504 60.742 61.300 -0.089 0.000 1.402 150 I CB -0.419 37.457 38.000 -0.207 0.000 1.399 150 I HN 0.768 nan 8.210 nan 0.000 0.535 151 N N 6.736 125.435 118.700 -0.003 0.000 2.423 151 N HA -0.044 4.694 4.740 -0.002 0.000 0.275 151 N C 0.967 176.511 175.510 0.057 0.000 1.283 151 N CA 0.401 53.469 53.050 0.030 0.000 0.932 151 N CB 0.581 39.101 38.487 0.055 0.000 1.185 151 N HN 0.463 nan 8.380 nan 0.000 0.483 152 K N 1.260 121.688 120.400 0.045 0.000 2.147 152 K HA -0.130 4.188 4.320 -0.002 0.000 0.205 152 K C 1.735 178.412 176.600 0.127 0.000 1.049 152 K CA 1.802 58.140 56.287 0.084 0.000 0.936 152 K CB 0.105 32.635 32.500 0.049 0.000 0.722 152 K HN 0.722 nan 8.250 nan 0.000 0.446 153 T N -1.891 112.716 114.554 0.088 0.000 2.851 153 T HA -0.037 4.312 4.350 -0.002 0.000 0.262 153 T C 1.994 176.745 174.700 0.085 0.000 1.043 153 T CA 0.753 62.899 62.100 0.076 0.000 1.140 153 T CB -0.364 68.538 68.868 0.056 0.000 0.872 153 T HN -0.097 nan 8.240 nan 0.000 0.446 154 V N 0.891 120.866 119.914 0.102 0.000 2.490 154 V HA -0.011 4.108 4.120 -0.002 0.000 0.250 154 V C 2.222 178.349 176.094 0.055 0.000 1.061 154 V CA 1.501 63.867 62.300 0.110 0.000 1.064 154 V CB -1.152 30.757 31.823 0.143 0.000 0.670 154 V HN 0.474 nan 8.190 nan 0.000 0.461 155 F N 1.317 121.224 119.950 -0.072 0.000 2.269 155 F HA -0.118 4.408 4.527 -0.001 0.000 0.301 155 F C 2.335 178.076 175.800 -0.099 0.000 1.082 155 F CA 1.419 59.354 58.000 -0.108 0.000 1.360 155 F CB -0.142 38.818 39.000 -0.066 0.000 1.041 155 F HN 0.160 nan 8.300 nan 0.000 0.512 156 E N 0.105 120.258 120.200 -0.079 0.000 2.106 156 E HA -0.209 4.139 4.350 -0.002 0.000 0.192 156 E C 2.130 178.625 176.600 -0.174 0.000 0.984 156 E CA 1.173 57.479 56.400 -0.156 0.000 0.806 156 E CB -0.389 29.286 29.700 -0.042 0.000 0.750 156 E HN 0.591 nan 8.360 nan 0.000 0.458 157 Q N 0.041 119.775 119.800 -0.110 0.000 2.172 157 Q HA -0.043 4.296 4.340 -0.002 0.000 0.200 157 Q C 2.305 178.181 176.000 -0.206 0.000 0.964 157 Q CA 0.681 56.456 55.803 -0.047 0.000 0.855 157 Q CB 0.124 28.966 28.738 0.174 0.000 0.918 157 Q HN 0.047 nan 8.270 nan 0.000 0.444 158 V N 1.063 120.663 119.914 -0.524 0.000 2.295 158 V HA -0.297 3.821 4.120 -0.002 0.000 0.246 158 V C 1.943 177.861 176.094 -0.294 0.000 1.049 158 V CA 1.881 63.821 62.300 -0.601 0.000 1.024 158 V CB -0.324 31.167 31.823 -0.554 0.000 0.648 158 V HN 0.277 nan 8.190 nan 0.000 0.447 159 K N 0.067 120.200 120.400 -0.445 0.000 2.057 159 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 159 K C 2.264 178.743 176.600 -0.202 0.000 1.049 159 K CA 1.473 57.548 56.287 -0.353 0.000 0.931 159 K CB -0.457 31.757 32.500 -0.475 0.000 0.714 159 K HN 0.482 nan 8.250 nan 0.000 0.440 160 A N 1.550 124.257 122.820 -0.187 0.000 1.933 160 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 160 A C 2.033 179.527 177.584 -0.150 0.000 1.175 160 A CA 1.883 53.843 52.037 -0.129 0.000 0.628 160 A CB -0.354 18.592 19.000 -0.090 0.000 0.814 160 A HN 0.273 nan 8.150 nan 0.000 0.444 161 K N -2.080 118.192 120.400 -0.215 0.000 2.103 161 K HA -0.011 4.308 4.320 -0.002 0.000 0.204 161 K C 1.064 177.355 176.600 -0.514 0.000 1.052 161 K CA 1.561 57.608 56.287 -0.401 0.000 0.945 161 K CB -0.194 31.989 32.500 -0.528 0.000 0.722 161 K HN 0.365 nan 8.250 nan 0.000 0.443 162 F N 0.067 119.965 119.950 -0.087 0.000 2.712 162 F HA 0.250 4.775 4.527 -0.002 0.000 0.297 162 F C 0.291 176.016 175.800 -0.124 0.000 1.114 162 F CA -0.761 57.182 58.000 -0.094 0.000 1.305 162 F CB 0.137 39.087 39.000 -0.085 0.000 1.086 162 F HN -0.065 nan 8.300 nan 0.000 0.599 163 L N 1.789 123.014 121.223 0.003 0.000 2.416 163 L HA 0.187 4.526 4.340 -0.002 0.000 0.272 163 L C 0.787 177.596 176.870 -0.102 0.000 1.161 163 L CA -0.292 54.508 54.840 -0.068 0.000 0.845 163 L CB 0.077 42.077 42.059 -0.098 0.000 1.119 163 L HN 0.265 nan 8.230 nan 0.000 0.464 164 K N 2.174 122.444 120.400 -0.216 0.000 3.077 164 K HA -0.230 4.089 4.320 -0.002 0.000 0.264 164 K C -0.696 175.852 176.600 -0.087 0.000 1.008 164 K CA 0.964 57.096 56.287 -0.260 0.000 0.740 164 K CB -0.949 31.553 32.500 0.003 0.000 1.273 164 K HN 0.639 nan 8.250 nan 0.000 0.477 165 K N 0.515 120.821 120.400 -0.156 0.000 2.444 165 K HA 0.213 4.531 4.320 -0.002 0.000 0.252 165 K C -0.713 175.920 176.600 0.055 0.000 0.993 165 K CA -1.020 55.293 56.287 0.043 0.000 0.847 165 K CB 1.511 34.022 32.500 0.018 0.000 1.340 165 K HN 0.121 nan 8.250 nan 0.000 0.446 166 D N 0.808 121.306 120.400 0.162 0.000 2.340 166 D HA 0.291 4.930 4.640 -0.002 0.000 0.251 166 D C -0.547 175.715 176.300 -0.064 0.000 1.080 166 D CA -0.434 53.627 54.000 0.102 0.000 0.971 166 D CB 1.341 42.253 40.800 0.187 0.000 1.137 166 D HN 0.392 nan 8.370 nan 0.000 0.475 167 R N -0.652 119.677 120.500 -0.284 0.000 2.725 167 R HA 0.537 4.875 4.340 -0.002 0.000 0.277 167 R C -1.373 174.619 176.300 -0.514 0.000 0.987 167 R CA -0.644 55.224 56.100 -0.386 0.000 0.901 167 R CB 1.930 31.943 30.300 -0.479 0.000 1.207 167 R HN 0.501 nan 8.270 nan 0.000 0.463 168 T N 2.243 116.588 114.554 -0.347 0.000 2.779 168 T HA 0.217 4.565 4.350 -0.002 0.000 0.280 168 T C -1.182 173.315 174.700 -0.339 0.000 0.987 168 T CA -0.471 61.445 62.100 -0.307 0.000 0.966 168 T CB 1.415 70.130 68.868 -0.254 0.000 0.933 168 T HN 0.510 nan 8.240 nan 0.000 0.442 169 E N 1.863 121.954 120.200 -0.182 0.000 2.151 169 E HA 0.333 4.682 4.350 -0.002 0.000 0.275 169 E C -0.391 176.135 176.600 -0.124 0.000 0.936 169 E CA -0.486 55.850 56.400 -0.106 0.000 0.777 169 E CB 0.462 30.246 29.700 0.140 0.000 1.108 169 E HN 0.535 nan 8.360 nan 0.000 0.401 170 Y N 2.393 122.703 120.300 0.016 0.000 2.337 170 Y HA 0.213 4.762 4.550 -0.002 0.000 0.293 170 Y C 1.465 177.325 175.900 -0.067 0.000 1.123 170 Y CA 0.903 58.987 58.100 -0.026 0.000 1.201 170 Y CB -0.440 38.017 38.460 -0.004 0.000 1.011 170 Y HN 0.556 nan 8.280 nan 0.000 0.545 171 G N -1.581 107.299 108.800 0.133 0.000 2.580 171 G HA2 0.255 4.213 3.960 -0.002 0.000 0.278 171 G HA3 0.255 4.213 3.960 -0.002 0.000 0.278 171 G C -1.135 173.757 174.900 -0.014 0.000 1.212 171 G CA -0.536 44.618 45.100 0.091 0.000 0.939 171 G HN 0.062 nan 8.290 nan 0.000 0.513 172 Y N -1.110 119.284 120.300 0.157 0.000 2.357 172 Y HA 0.319 4.867 4.550 -0.002 0.000 0.340 172 Y C 0.955 176.922 175.900 0.111 0.000 1.260 172 Y CA 0.137 58.278 58.100 0.068 0.000 1.425 172 Y CB 0.819 39.234 38.460 -0.075 0.000 1.326 172 Y HN 0.128 nan 8.280 nan 0.000 0.580 173 I N 1.863 122.544 120.570 0.186 0.000 2.330 173 I HA 0.187 4.355 4.170 -0.002 0.000 0.286 173 I C -0.451 175.746 176.117 0.133 0.000 1.025 173 I CA -0.278 61.083 61.300 0.101 0.000 1.197 173 I CB 0.721 38.655 38.000 -0.109 0.000 1.358 173 I HN 0.473 nan 8.210 nan 0.000 0.467 174 S N 4.467 120.299 115.700 0.221 0.000 2.489 174 S HA 0.500 4.968 4.470 -0.002 0.000 0.277 174 S C 0.335 175.036 174.600 0.169 0.000 1.230 174 S CA -0.559 57.785 58.200 0.239 0.000 1.053 174 S CB 1.079 64.464 63.200 0.309 0.000 0.955 174 S HN 0.787 nan 8.310 nan 0.000 0.488 175 T N -0.185 114.479 114.554 0.185 0.000 2.742 175 T HA 0.783 5.132 4.350 -0.002 0.000 0.282 175 T C -0.393 174.502 174.700 0.325 0.000 1.025 175 T CA -0.829 61.401 62.100 0.217 0.000 1.020 175 T CB 1.737 70.703 68.868 0.163 0.000 1.317 175 T HN 0.416 nan 8.240 nan 0.000 0.538 176 S N -1.124 114.833 115.700 0.429 0.000 2.570 176 S HA 0.524 4.993 4.470 -0.002 0.000 0.286 176 S C 0.791 175.665 174.600 0.456 0.000 1.099 176 S CA -0.964 57.498 58.200 0.437 0.000 0.913 176 S CB 1.165 64.633 63.200 0.448 0.000 1.085 176 S HN 0.713 nan 8.310 nan 0.000 0.480 177 L N 1.996 123.461 121.223 0.404 0.000 2.275 177 L HA 0.083 4.422 4.340 -0.002 0.000 0.215 177 L C 0.623 177.781 176.870 0.480 0.000 1.119 177 L CA 0.966 56.048 54.840 0.404 0.000 0.790 177 L CB -0.231 42.010 42.059 0.302 0.000 0.919 177 L HN 0.489 nan 8.230 nan 0.000 0.443 178 M N -2.054 117.776 119.600 0.383 0.000 2.662 178 M HA 0.208 4.687 4.480 -0.002 0.000 0.310 178 M C 0.894 177.218 176.300 0.039 0.000 1.204 178 M CA -0.250 55.173 55.300 0.206 0.000 0.891 178 M CB 2.077 34.718 32.600 0.069 0.000 1.732 178 M HN -0.136 nan 8.290 nan 0.000 0.467 179 S N -0.278 115.153 115.700 -0.449 0.000 2.503 179 S HA 0.156 4.625 4.470 -0.002 0.000 0.215 179 S C 1.657 176.090 174.600 -0.279 0.000 1.003 179 S CA 0.286 58.160 58.200 -0.545 0.000 0.910 179 S CB -0.197 62.239 63.200 -1.274 0.000 0.790 179 S HN 0.781 nan 8.310 nan 0.000 0.514 180 A N 3.438 126.095 122.820 -0.271 0.000 1.917 180 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 180 A C 2.406 179.835 177.584 -0.258 0.000 1.182 180 A CA 1.844 53.752 52.037 -0.214 0.000 0.633 180 A CB -0.903 18.002 19.000 -0.159 0.000 0.819 180 A HN 0.749 nan 8.150 nan 0.000 0.448 181 Q N -1.523 118.019 119.800 -0.429 0.000 2.437 181 Q HA -0.097 4.242 4.340 -0.002 0.000 0.210 181 Q C 0.712 176.399 176.000 -0.522 0.000 0.972 181 Q CA 1.204 56.700 55.803 -0.511 0.000 0.903 181 Q CB -0.420 27.930 28.738 -0.646 0.000 0.967 181 Q HN 0.640 nan 8.270 nan 0.000 0.486 182 F N 0.489 120.392 119.950 -0.079 0.000 2.664 182 F HA 0.403 4.929 4.527 -0.002 0.000 0.303 182 F C 2.071 177.822 175.800 -0.081 0.000 1.092 182 F CA -0.193 57.764 58.000 -0.071 0.000 1.305 182 F CB -0.073 38.890 39.000 -0.060 0.000 1.054 182 F HN 0.103 nan 8.300 nan 0.000 0.565 183 G N 0.469 109.277 108.800 0.013 0.000 2.485 183 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.221 183 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.221 183 G C 1.873 176.768 174.900 -0.008 0.000 1.115 183 G CA 1.005 46.096 45.100 -0.015 0.000 0.751 183 G HN 0.509 nan 8.290 nan 0.000 0.567 184 G N -0.469 108.331 108.800 -0.000 0.000 3.126 184 G HA2 0.204 4.162 3.960 -0.002 0.000 0.224 184 G HA3 0.204 4.162 3.960 -0.002 0.000 0.224 184 G C 0.732 175.636 174.900 0.008 0.000 1.142 184 G CA -0.543 44.555 45.100 -0.004 0.000 0.759 184 G HN 0.129 nan 8.290 nan 0.000 0.550 185 R N 0.469 120.988 120.500 0.031 0.000 2.582 185 R HA 0.229 4.567 4.340 -0.002 0.000 0.271 185 R C -1.721 174.573 176.300 -0.010 0.000 1.078 185 R CA -2.223 53.890 56.100 0.022 0.000 1.127 185 R CB 0.821 31.148 30.300 0.044 0.000 1.038 185 R HN -0.043 nan 8.270 nan 0.000 0.500 186 P HA 0.057 nan 4.420 nan 0.000 0.222 186 P C 0.121 177.392 177.300 -0.048 0.000 1.153 186 P CA 1.154 64.237 63.100 -0.028 0.000 0.798 186 P CB 0.409 32.103 31.700 -0.010 0.000 0.796 187 I N -0.534 119.997 120.570 -0.066 0.000 2.447 187 I HA 0.248 4.417 4.170 -0.002 0.000 0.287 187 I C -0.789 175.224 176.117 -0.173 0.000 1.023 187 I CA -1.008 60.224 61.300 -0.113 0.000 1.083 187 I CB 2.774 40.703 38.000 -0.117 0.000 1.245 187 I HN -0.413 nan 8.210 nan 0.000 0.434 188 V N 4.624 124.439 119.914 -0.165 0.000 2.495 188 V HA 0.475 4.594 4.120 -0.002 0.000 0.298 188 V C -0.011 175.938 176.094 -0.241 0.000 1.031 188 V CA -0.424 61.764 62.300 -0.186 0.000 0.871 188 V CB 1.990 33.769 31.823 -0.073 0.000 0.988 188 V HN 0.704 nan 8.190 nan 0.000 0.432 189 T N 4.772 119.110 114.554 -0.360 0.000 2.797 189 T HA 0.386 4.735 4.350 -0.002 0.000 0.279 189 T C -0.337 174.081 174.700 -0.469 0.000 0.991 189 T CA -0.558 61.227 62.100 -0.525 0.000 0.979 189 T CB 1.243 69.589 68.868 -0.871 0.000 0.943 189 T HN 0.619 nan 8.240 nan 0.000 0.444 190 K N 3.450 123.574 120.400 -0.460 0.000 2.293 190 K HA 0.406 4.724 4.320 -0.002 0.000 0.267 190 K C -1.303 174.938 176.600 -0.598 0.000 1.010 190 K CA -0.560 55.451 56.287 -0.461 0.000 0.875 190 K CB 0.421 32.773 32.500 -0.248 0.000 1.106 190 K HN 0.397 nan 8.250 nan 0.000 0.450 191 F N 3.553 123.248 119.950 -0.426 0.000 2.410 191 F HA 0.307 4.833 4.527 -0.002 0.000 0.349 191 F C 0.402 175.983 175.800 -0.365 0.000 1.117 191 F CA -0.458 57.327 58.000 -0.359 0.000 1.104 191 F CB 1.271 40.086 39.000 -0.309 0.000 1.122 191 F HN 0.210 nan 8.300 nan 0.000 0.483 192 K N 3.687 123.972 120.400 -0.191 0.000 2.281 192 K HA 0.551 4.869 4.320 -0.002 0.000 0.272 192 K C -1.159 175.405 176.600 -0.060 0.000 1.048 192 K CA -0.574 55.477 56.287 -0.392 0.000 0.898 192 K CB 1.625 33.603 32.500 -0.869 0.000 1.128 192 K HN 0.317 nan 8.250 nan 0.000 0.460 193 V N 2.655 122.685 119.914 0.194 0.000 2.384 193 V HA 0.168 4.287 4.120 -0.002 0.000 0.287 193 V C 0.426 176.726 176.094 0.344 0.000 1.020 193 V CA -1.002 61.424 62.300 0.211 0.000 0.850 193 V CB 1.379 33.260 31.823 0.098 0.000 0.987 193 V HN 0.865 nan 8.190 nan 0.000 0.436 194 T N 1.409 116.133 114.554 0.283 0.000 2.919 194 T HA 0.155 4.503 4.350 -0.002 0.000 0.302 194 T C 0.366 175.124 174.700 0.098 0.000 1.031 194 T CA -0.498 61.709 62.100 0.178 0.000 1.127 194 T CB 0.354 69.348 68.868 0.210 0.000 0.952 194 T HN 0.633 nan 8.240 nan 0.000 0.540 195 N N 1.842 120.556 118.700 0.024 0.000 2.131 195 N HA 0.075 4.814 4.740 -0.002 0.000 0.276 195 N C 1.508 177.061 175.510 0.072 0.000 1.295 195 N CA 1.906 54.983 53.050 0.046 0.000 0.818 195 N CB -0.574 37.916 38.487 0.004 0.000 1.049 195 N HN 1.240 nan 8.380 nan 0.000 0.484 196 G N 1.403 110.258 108.800 0.093 0.000 2.213 196 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.226 196 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.226 196 G C 0.131 175.084 174.900 0.089 0.000 0.992 196 G CA 0.267 45.419 45.100 0.086 0.000 0.632 196 G HN 0.738 nan 8.290 nan 0.000 0.511 197 S N 0.959 116.717 115.700 0.095 0.000 2.579 197 S HA 0.426 4.895 4.470 -0.002 0.000 0.275 197 S C 0.561 175.205 174.600 0.073 0.000 1.345 197 S CA -0.064 58.182 58.200 0.076 0.000 1.031 197 S CB 1.045 64.285 63.200 0.066 0.000 0.892 197 S HN 0.436 nan 8.310 nan 0.000 0.529 198 K N 1.205 121.625 120.400 0.033 0.000 2.368 198 K HA 0.507 4.825 4.320 -0.002 0.000 0.282 198 K C 0.329 176.962 176.600 0.054 0.000 1.035 198 K CA -0.036 56.278 56.287 0.045 0.000 0.973 198 K CB 0.645 33.117 32.500 -0.047 0.000 0.957 198 K HN 0.793 nan 8.250 nan 0.000 0.474 199 G N 0.571 109.490 108.800 0.198 0.000 2.402 199 G HA2 0.451 4.410 3.960 -0.002 0.000 0.301 199 G HA3 0.451 4.410 3.960 -0.002 0.000 0.301 199 G C -1.328 173.721 174.900 0.249 0.000 1.615 199 G CA -0.578 44.675 45.100 0.255 0.000 0.889 199 G HN 0.738 nan 8.290 nan 0.000 0.647 200 G N -1.059 107.896 108.800 0.257 0.000 2.690 200 G HA2 0.614 4.573 3.960 -0.002 0.000 0.293 200 G HA3 0.614 4.573 3.960 -0.002 0.000 0.293 200 G C -1.778 173.360 174.900 0.398 0.000 1.399 200 G CA -0.787 44.445 45.100 0.221 0.000 0.890 200 G HN 1.148 nan 8.290 nan 0.000 0.485 201 Y N 2.191 122.757 120.300 0.443 0.000 2.436 201 Y HA 0.440 4.988 4.550 -0.003 0.000 0.343 201 Y C 1.313 177.423 175.900 0.349 0.000 1.008 201 Y CA -0.724 57.599 58.100 0.373 0.000 1.241 201 Y CB 0.777 39.424 38.460 0.311 0.000 1.153 201 Y HN 0.479 nan 8.280 nan 0.000 0.521 202 I N 0.855 121.341 120.570 -0.139 0.000 4.081 202 I HA 0.263 4.432 4.170 -0.002 0.000 0.333 202 I C 1.098 177.015 176.117 -0.333 0.000 1.413 202 I CA -0.021 61.212 61.300 -0.111 0.000 1.110 202 I CB 0.355 38.358 38.000 0.004 0.000 1.082 202 I HN 0.479 nan 8.210 nan 0.000 0.402 203 D N 3.291 123.265 120.400 -0.710 0.000 2.133 203 D HA -0.139 4.500 4.640 -0.002 0.000 0.195 203 D C -0.484 175.594 176.300 -0.371 0.000 0.997 203 D CA 2.082 55.768 54.000 -0.523 0.000 0.840 203 D CB -0.603 39.806 40.800 -0.651 0.000 0.947 203 D HN 0.274 nan 8.370 nan 0.000 0.452 204 P HA -0.042 nan 4.420 nan 0.000 0.222 204 P C 1.034 178.145 177.300 -0.314 0.000 1.147 204 P CA 1.007 63.834 63.100 -0.456 0.000 0.790 204 P CB -0.229 30.932 31.700 -0.898 0.000 0.780 205 I N -6.482 113.938 120.570 -0.249 0.000 4.081 205 I HA 0.293 4.462 4.170 -0.002 0.000 0.333 205 I C 0.489 176.575 176.117 -0.052 0.000 1.413 205 I CA -0.340 60.903 61.300 -0.094 0.000 1.110 205 I CB 0.198 38.204 38.000 0.010 0.000 1.082 205 I HN -0.264 nan 8.210 nan 0.000 0.402 206 S N 0.462 116.117 115.700 -0.074 0.000 2.585 206 S HA 0.109 4.578 4.470 -0.002 0.000 0.273 206 S C 0.779 175.352 174.600 -0.045 0.000 1.339 206 S CA -0.192 58.002 58.200 -0.011 0.000 1.028 206 S CB 0.550 63.759 63.200 0.015 0.000 0.906 206 S HN 0.432 nan 8.310 nan 0.000 0.528 207 Y N 3.196 123.369 120.300 -0.213 0.000 2.421 207 Y HA 0.132 4.681 4.550 -0.002 0.000 0.292 207 Y C -0.095 175.447 175.900 -0.597 0.000 1.136 207 Y CA 1.238 59.065 58.100 -0.455 0.000 1.255 207 Y CB 0.115 38.175 38.460 -0.668 0.000 0.991 207 Y HN 0.616 nan 8.280 nan 0.000 0.552 208 F N 2.103 122.081 119.950 0.047 0.000 2.449 208 F HA 0.384 4.910 4.527 -0.002 0.000 0.344 208 F C -2.385 173.390 175.800 -0.041 0.000 1.180 208 F CA -3.395 54.603 58.000 -0.004 0.000 1.209 208 F CB 0.132 39.164 39.000 0.055 0.000 1.440 208 F HN -0.140 nan 8.300 nan 0.000 0.526 209 P HA 0.259 nan 4.420 nan 0.000 0.268 209 P C 0.950 178.264 177.300 0.023 0.000 1.205 209 P CA 0.712 63.808 63.100 -0.007 0.000 0.771 209 P CB 1.284 32.949 31.700 -0.058 0.000 0.858 210 G N 2.047 110.855 108.800 0.013 0.000 2.213 210 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.226 210 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.226 210 G C 0.963 175.880 174.900 0.027 0.000 0.992 210 G CA -0.003 45.109 45.100 0.021 0.000 0.632 210 G HN 0.528 nan 8.290 nan 0.000 0.511 211 Q N 0.084 119.910 119.800 0.042 0.000 2.436 211 Q HA 0.337 4.675 4.340 -0.002 0.000 0.209 211 Q C 1.428 177.478 176.000 0.084 0.000 0.965 211 Q CA 0.784 56.613 55.803 0.044 0.000 0.910 211 Q CB -0.002 28.780 28.738 0.074 0.000 0.980 211 Q HN 0.853 nan 8.270 nan 0.000 0.491 212 L N 1.768 123.047 121.223 0.093 0.000 3.660 212 L HA -0.231 4.108 4.340 -0.002 0.000 0.440 212 L C 0.117 177.127 176.870 0.233 0.000 1.262 212 L CA 0.103 55.071 54.840 0.212 0.000 0.837 212 L CB -1.846 40.378 42.059 0.274 0.000 1.689 212 L HN 0.346 nan 8.230 nan 0.000 0.890 213 E N 0.481 120.732 120.200 0.085 0.000 2.338 213 E HA 0.460 4.809 4.350 -0.002 0.000 0.272 213 E C -0.478 176.230 176.600 0.180 0.000 1.029 213 E CA -0.526 55.968 56.400 0.157 0.000 0.872 213 E CB 1.271 31.056 29.700 0.142 0.000 1.015 213 E HN 0.150 nan 8.360 nan 0.000 0.417 214 V N 5.904 125.985 119.914 0.279 0.000 2.409 214 V HA 0.283 4.401 4.120 -0.002 0.000 0.291 214 V C -0.600 175.633 176.094 0.233 0.000 1.020 214 V CA -0.825 61.664 62.300 0.315 0.000 0.848 214 V CB 1.381 33.430 31.823 0.378 0.000 0.990 214 V HN 0.607 nan 8.190 nan 0.000 0.430 215 L N 6.793 128.152 121.223 0.227 0.000 2.307 215 L HA 0.696 5.035 4.340 -0.002 0.000 0.284 215 L C -0.704 176.337 176.870 0.286 0.000 1.023 215 L CA 0.195 55.165 54.840 0.217 0.000 0.810 215 L CB 1.285 43.427 42.059 0.139 0.000 1.231 215 L HN 0.530 nan 8.230 nan 0.000 0.423 216 L N 5.838 127.149 121.223 0.147 0.000 2.333 216 L HA 0.686 5.025 4.340 -0.002 0.000 0.269 216 L C -2.162 174.578 176.870 -0.217 0.000 1.010 216 L CA -2.073 52.727 54.840 -0.067 0.000 0.818 216 L CB 1.742 43.697 42.059 -0.174 0.000 1.306 216 L HN 0.477 nan 8.230 nan 0.000 0.430 217 P HA 0.104 nan 4.420 nan 0.000 0.272 217 P C -1.038 176.085 177.300 -0.296 0.000 1.230 217 P CA -0.478 62.187 63.100 -0.724 0.000 0.788 217 P CB 0.396 31.569 31.700 -0.878 0.000 0.949 218 R N 1.098 121.358 120.500 -0.401 0.000 2.649 218 R HA 0.218 4.556 4.340 -0.002 0.000 0.270 218 R C 0.032 176.210 176.300 -0.205 0.000 1.105 218 R CA -0.496 55.343 56.100 -0.435 0.000 1.193 218 R CB -0.450 29.359 30.300 -0.817 0.000 1.120 218 R HN 0.319 nan 8.270 nan 0.000 0.561 219 N N -0.408 118.234 118.700 -0.096 0.000 2.710 219 N HA -0.239 4.499 4.740 -0.002 0.000 0.249 219 N C -1.256 174.227 175.510 -0.045 0.000 1.059 219 N CA 1.169 54.209 53.050 -0.017 0.000 0.720 219 N CB -1.365 37.130 38.487 0.013 0.000 0.983 219 N HN 0.742 nan 8.380 nan 0.000 0.544 220 N N -0.567 118.099 118.700 -0.057 0.000 2.509 220 N HA 0.315 5.054 4.740 -0.002 0.000 0.287 220 N C -0.770 174.737 175.510 -0.005 0.000 1.121 220 N CA -0.211 52.818 53.050 -0.035 0.000 0.977 220 N CB 0.701 39.159 38.487 -0.048 0.000 1.167 220 N HN -0.021 nan 8.380 nan 0.000 0.476 221 S N 1.381 117.086 115.700 0.009 0.000 2.454 221 S HA 0.418 4.887 4.470 -0.002 0.000 0.306 221 S C -1.392 173.239 174.600 0.051 0.000 1.100 221 S CA -0.532 57.648 58.200 -0.032 0.000 1.087 221 S CB 0.528 63.734 63.200 0.010 0.000 1.019 221 S HN 0.505 nan 8.310 nan 0.000 0.480 222 Y N 0.305 120.634 120.300 0.048 0.000 2.545 222 Y HA 0.711 5.259 4.550 -0.002 0.000 0.348 222 Y C -1.146 174.824 175.900 0.118 0.000 1.002 222 Y CA -1.661 56.458 58.100 0.033 0.000 1.039 222 Y CB 0.621 39.141 38.460 0.101 0.000 1.271 222 Y HN 0.588 nan 8.280 nan 0.000 0.467 223 Y N 3.397 123.763 120.300 0.110 0.000 2.335 223 Y HA 0.561 5.109 4.550 -0.002 0.000 0.339 223 Y C -0.682 175.311 175.900 0.155 0.000 0.987 223 Y CA -1.540 56.649 58.100 0.147 0.000 1.140 223 Y CB 0.747 39.375 38.460 0.279 0.000 1.173 223 Y HN 0.707 nan 8.280 nan 0.000 0.486 224 I N 6.601 126.976 120.570 -0.325 0.000 2.347 224 I HA 0.039 4.207 4.170 -0.002 0.000 0.294 224 I C 0.895 176.704 176.117 -0.513 0.000 1.090 224 I CA 0.195 61.337 61.300 -0.263 0.000 1.314 224 I CB 0.799 38.743 38.000 -0.094 0.000 1.423 224 I HN 0.819 nan 8.210 nan 0.000 0.503 225 S N 2.784 118.309 115.700 -0.290 0.000 2.503 225 S HA 0.119 4.587 4.470 -0.002 0.000 0.217 225 S C 0.255 174.805 174.600 -0.084 0.000 0.999 225 S CA -0.095 58.007 58.200 -0.162 0.000 0.914 225 S CB 0.189 63.439 63.200 0.084 0.000 0.782 225 S HN 0.676 nan 8.310 nan 0.000 0.520 226 D N -0.414 119.932 120.400 -0.090 0.000 2.706 226 D HA 0.519 5.157 4.640 -0.002 0.000 0.225 226 D C -1.664 174.617 176.300 -0.033 0.000 1.241 226 D CA -0.242 53.730 54.000 -0.047 0.000 0.784 226 D CB 1.701 42.484 40.800 -0.028 0.000 1.521 226 D HN 0.188 nan 8.370 nan 0.000 0.461 227 M N 2.077 121.688 119.600 0.019 0.000 2.324 227 M HA 0.389 4.867 4.480 -0.002 0.000 0.288 227 M C -1.147 175.308 176.300 0.258 0.000 1.097 227 M CA -0.520 54.846 55.300 0.110 0.000 0.928 227 M CB 2.637 35.291 32.600 0.090 0.000 1.648 227 M HN 0.219 nan 8.290 nan 0.000 0.460 228 Q N 2.258 122.200 119.800 0.237 0.000 2.416 228 Q HA 0.643 4.981 4.340 -0.002 0.000 0.281 228 Q C -1.381 174.558 176.000 -0.102 0.000 1.067 228 Q CA -0.886 55.006 55.803 0.147 0.000 0.809 228 Q CB 3.557 32.322 28.738 0.046 0.000 1.418 228 Q HN 0.655 nan 8.270 nan 0.000 0.411 229 I N 1.646 122.052 120.570 -0.273 0.000 2.428 229 I HA 0.134 4.303 4.170 -0.002 0.000 0.289 229 I C 0.628 176.637 176.117 -0.180 0.000 1.019 229 I CA -0.144 60.932 61.300 -0.374 0.000 1.351 229 I CB 1.289 39.016 38.000 -0.455 0.000 1.412 229 I HN 0.616 nan 8.210 nan 0.000 0.513 230 S N 6.099 121.707 115.700 -0.154 0.000 2.593 230 S HA 0.217 4.685 4.470 -0.002 0.000 0.269 230 S C -1.752 172.798 174.600 -0.083 0.000 1.334 230 S CA -1.034 57.108 58.200 -0.096 0.000 1.015 230 S CB 0.721 63.871 63.200 -0.083 0.000 0.912 230 S HN 0.414 nan 8.310 nan 0.000 0.541 231 P HA -0.178 nan 4.420 nan 0.000 0.217 231 P C 1.053 178.324 177.300 -0.048 0.000 1.151 231 P CA 1.529 64.601 63.100 -0.047 0.000 0.849 231 P CB -0.285 31.393 31.700 -0.036 0.000 0.787 232 N N -1.270 117.399 118.700 -0.051 0.000 2.461 232 N HA -0.083 4.655 4.740 -0.002 0.000 0.188 232 N C 0.193 175.669 175.510 -0.056 0.000 1.134 232 N CA 0.310 53.332 53.050 -0.047 0.000 0.878 232 N CB -1.225 37.236 38.487 -0.042 0.000 0.972 232 N HN 0.000 nan 8.380 nan 0.000 0.456 233 N N -0.153 118.503 118.700 -0.074 0.000 2.800 233 N HA -0.179 4.560 4.740 -0.002 0.000 0.250 233 N C -0.220 175.235 175.510 -0.091 0.000 1.078 233 N CA 0.815 53.811 53.050 -0.090 0.000 0.804 233 N CB -1.053 37.392 38.487 -0.069 0.000 1.135 233 N HN 0.612 nan 8.380 nan 0.000 0.565 234 R N -0.055 120.394 120.500 -0.084 0.000 2.509 234 R HA 0.225 4.564 4.340 -0.002 0.000 0.297 234 R C 0.306 176.560 176.300 -0.076 0.000 0.951 234 R CA 0.017 56.075 56.100 -0.070 0.000 1.103 234 R CB 1.076 31.347 30.300 -0.049 0.000 1.283 234 R HN 0.242 nan 8.270 nan 0.000 0.534 235 Q N 0.701 120.440 119.800 -0.101 0.000 2.379 235 Q HA 0.465 4.804 4.340 -0.002 0.000 0.278 235 Q C -1.498 174.414 176.000 -0.147 0.000 1.068 235 Q CA -0.676 55.068 55.803 -0.099 0.000 0.816 235 Q CB 2.256 30.948 28.738 -0.076 0.000 1.387 235 Q HN 0.057 nan 8.270 nan 0.000 0.413 236 I N 3.399 123.890 120.570 -0.131 0.000 2.354 236 I HA 0.338 4.506 4.170 -0.002 0.000 0.292 236 I C -0.503 175.561 176.117 -0.088 0.000 0.989 236 I CA -0.362 60.855 61.300 -0.139 0.000 1.188 236 I CB 1.343 39.304 38.000 -0.065 0.000 1.342 236 I HN 0.525 nan 8.210 nan 0.000 0.457 237 M N 7.451 127.008 119.600 -0.073 0.000 2.149 237 M HA 0.525 5.003 4.480 -0.002 0.000 0.342 237 M C -0.752 175.515 176.300 -0.056 0.000 1.068 237 M CA -0.264 54.996 55.300 -0.067 0.000 0.991 237 M CB 1.433 34.002 32.600 -0.051 0.000 1.596 237 M HN 0.371 nan 8.290 nan 0.000 0.439 238 I N 1.827 122.325 120.570 -0.120 0.000 2.493 238 I HA 0.452 4.621 4.170 -0.002 0.000 0.298 238 I C -0.152 175.834 176.117 -0.218 0.000 0.998 238 I CA -0.561 60.650 61.300 -0.148 0.000 1.137 238 I CB 2.306 40.190 38.000 -0.193 0.000 1.310 238 I HN 0.567 nan 8.210 nan 0.000 0.445 239 T N 4.770 119.213 114.554 -0.186 0.000 2.807 239 T HA 0.746 5.095 4.350 -0.002 0.000 0.279 239 T C -0.543 174.026 174.700 -0.219 0.000 0.993 239 T CA -0.546 61.423 62.100 -0.220 0.000 0.970 239 T CB 1.614 70.395 68.868 -0.145 0.000 0.950 239 T HN 0.700 nan 8.240 nan 0.000 0.441 240 A N 3.922 126.574 122.820 -0.281 0.000 2.475 240 A HA 0.847 5.166 4.320 -0.002 0.000 0.301 240 A C -0.904 176.640 177.584 -0.066 0.000 1.059 240 A CA -0.901 51.051 52.037 -0.142 0.000 0.710 240 A CB 1.324 20.202 19.000 -0.202 0.000 1.288 240 A HN 0.649 nan 8.150 nan 0.000 0.408 241 M N 2.671 122.267 119.600 -0.006 0.000 2.268 241 M HA 0.497 4.976 4.480 -0.002 0.000 0.344 241 M C -0.775 175.246 176.300 -0.465 0.000 1.106 241 M CA -0.174 55.007 55.300 -0.200 0.000 1.010 241 M CB 0.865 33.389 32.600 -0.126 0.000 1.649 241 M HN 0.509 nan 8.290 nan 0.000 0.443 242 I N 3.182 123.510 120.570 -0.403 0.000 2.406 242 I HA 0.276 4.444 4.170 -0.002 0.000 0.290 242 I C -0.333 175.587 176.117 -0.329 0.000 0.999 242 I CA -0.173 60.908 61.300 -0.365 0.000 1.124 242 I CB 1.629 39.541 38.000 -0.147 0.000 1.289 242 I HN 0.609 nan 8.210 nan 0.000 0.441 243 F N 4.142 124.156 119.950 0.107 0.000 2.717 243 F HA 0.348 4.874 4.527 -0.002 0.000 0.297 243 F C 0.925 176.759 175.800 0.057 0.000 1.113 243 F CA 0.010 58.060 58.000 0.083 0.000 1.319 243 F CB 0.207 39.243 39.000 0.061 0.000 1.097 243 F HN 0.339 nan 8.300 nan 0.000 0.595 244 K N 0.000 120.503 120.400 0.172 0.000 2.780 244 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 244 K CA 0.000 56.350 56.287 0.105 0.000 0.838 244 K CB 0.000 32.563 32.500 0.105 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543