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 2qdr_1_B DATA FIRST_RESID 18 DATA SEQUENCE HIASVKEDWG GDGRGRXNLS GRRTAIAKEY LPRQYQFFDT NTVXEKQGWR DATA SEQUENCE VRGXPDNIAP GSRRLLTWHD SGASTSRVVL PPKFEAPSGI FTADLEIFVI DATA SEQUENCE KGAIQLGEWQ LNKHSYSFIP AGVRIGSWKV LGGEEAEILW XENGSVPLEY DATA SEQUENCE KYAQEDHPDA RLSDFIPALD SKLLPWGKAD TVQFVQANKK WLRKDINGGG DATA SEQUENCE VWLLAILPHF DNKYQXIQPY NEEGYCLTGY CDVGDYRIVK DHYWYCPSFS DATA SEQUENCE TLPRHITDDG GLFFVRVDRD LSKVATVLSY APQD 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 18 H HA 0.000 nan 4.556 nan 0.000 0.296 18 H C 0.000 175.332 175.328 0.006 0.000 0.993 18 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 18 H CB 0.000 29.771 29.762 0.015 0.000 1.292 19 I N 0.971 121.544 120.570 0.006 0.000 2.908 19 I HA 0.622 4.790 4.170 -0.004 0.000 0.300 19 I C 0.967 177.093 176.117 0.016 0.000 1.385 19 I CA -0.266 61.041 61.300 0.012 0.000 1.004 19 I CB 2.169 40.176 38.000 0.011 0.000 1.309 19 I HN 1.738 nan 8.210 nan 0.000 0.449 20 A N 2.864 125.695 122.820 0.017 0.000 2.996 20 A HA -0.169 4.149 4.320 -0.004 0.000 0.257 20 A C 0.472 178.069 177.584 0.022 0.000 1.394 20 A CA 0.899 52.948 52.037 0.021 0.000 0.820 20 A CB -1.992 17.024 19.000 0.027 0.000 1.054 20 A HN 0.795 nan 8.150 nan 0.000 0.619 21 S N -0.017 115.693 115.700 0.017 0.000 2.443 21 S HA 0.390 4.858 4.470 -0.004 0.000 0.284 21 S C 0.496 175.094 174.600 -0.003 0.000 1.206 21 S CA 0.517 58.724 58.200 0.013 0.000 1.074 21 S CB 0.335 63.544 63.200 0.015 0.000 0.963 21 S HN 1.653 nan 8.310 nan 0.000 0.501 22 V N 6.168 126.077 119.914 -0.009 0.000 2.715 22 V HA 0.234 4.352 4.120 -0.004 0.000 0.299 22 V C 0.451 176.504 176.094 -0.069 0.000 1.054 22 V CA -0.163 62.118 62.300 -0.033 0.000 1.077 22 V CB 0.840 32.640 31.823 -0.038 0.000 0.972 22 V HN 0.901 nan 8.190 nan 0.000 0.484 23 K N 4.314 124.664 120.400 -0.084 0.000 2.276 23 K HA 0.216 4.534 4.320 -0.004 0.000 0.259 23 K C -0.160 176.326 176.600 -0.189 0.000 1.001 23 K CA -0.281 55.925 56.287 -0.135 0.000 0.927 23 K CB 0.510 32.937 32.500 -0.123 0.000 0.969 23 K HN 0.919 nan 8.250 nan 0.000 0.490 24 E N 1.103 121.115 120.200 -0.313 0.000 2.249 24 E HA 0.112 4.460 4.350 -0.004 0.000 0.280 24 E C 0.482 176.827 176.600 -0.426 0.000 1.016 24 E CA -0.511 55.647 56.400 -0.403 0.000 0.830 24 E CB 1.007 30.357 29.700 -0.583 0.000 1.081 24 E HN 0.459 nan 8.360 nan 0.000 0.395 25 D N 2.832 123.111 120.400 -0.202 0.000 2.370 25 D HA -0.251 4.387 4.640 -0.004 0.000 0.190 25 D C 1.468 177.814 176.300 0.077 0.000 1.019 25 D CA 1.591 55.581 54.000 -0.017 0.000 0.869 25 D CB -0.059 40.812 40.800 0.117 0.000 0.944 25 D HN 0.746 nan 8.370 nan 0.000 0.456 26 W N -0.292 121.053 121.300 0.075 0.000 2.825 26 W HA 0.246 4.904 4.660 -0.004 0.000 0.243 26 W C 0.767 177.374 176.519 0.147 0.000 1.293 26 W CA 0.785 58.187 57.345 0.096 0.000 1.403 26 W CB -0.274 29.123 29.460 -0.104 0.000 1.134 26 W HN 0.194 nan 8.180 nan 0.000 0.666 27 G N 0.541 109.168 108.800 -0.288 0.000 2.147 27 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.128 27 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.128 27 G C 0.358 174.884 174.900 -0.622 0.000 1.026 27 G CA -0.514 44.439 45.100 -0.245 0.000 0.693 27 G HN 0.615 nan 8.290 nan 0.000 0.499 28 G N 0.055 108.026 108.800 -1.381 0.000 2.599 28 G HA2 0.493 4.450 3.960 -0.004 0.000 0.264 28 G HA3 0.493 4.450 3.960 -0.004 0.000 0.264 28 G C 0.659 175.298 174.900 -0.435 0.000 1.200 28 G CA 0.456 44.915 45.100 -1.068 0.000 0.896 28 G HN 0.464 nan 8.290 nan 0.000 0.536 29 D N -2.152 118.117 120.400 -0.218 0.000 2.328 29 D HA 0.194 4.832 4.640 -0.004 0.000 0.221 29 D C 1.619 177.866 176.300 -0.087 0.000 1.072 29 D CA 0.512 54.443 54.000 -0.115 0.000 0.850 29 D CB -0.122 40.649 40.800 -0.047 0.000 0.922 29 D HN 0.984 nan 8.370 nan 0.000 0.516 30 G N 1.011 109.746 108.800 -0.108 0.000 2.189 30 G HA2 -0.452 3.505 3.960 -0.004 0.000 0.267 30 G HA3 -0.452 3.505 3.960 -0.004 0.000 0.267 30 G C 1.286 176.178 174.900 -0.013 0.000 0.975 30 G CA 0.454 45.517 45.100 -0.061 0.000 0.644 30 G HN 0.446 nan 8.290 nan 0.000 0.537 31 R N 0.282 120.782 120.500 0.000 0.000 2.152 31 R HA 0.073 4.410 4.340 -0.004 0.000 0.232 31 R C 2.924 179.247 176.300 0.037 0.000 1.117 31 R CA 1.246 57.359 56.100 0.022 0.000 0.981 31 R CB -0.459 29.855 30.300 0.024 0.000 0.870 31 R HN 0.421 nan 8.270 nan 0.000 0.451 32 G N 0.850 109.678 108.800 0.046 0.000 2.462 32 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.220 32 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.220 32 G C 0.057 174.998 174.900 0.068 0.000 1.121 32 G CA 0.260 45.397 45.100 0.061 0.000 0.758 32 G HN 0.287 nan 8.290 nan 0.000 0.559 36 L N -0.276 120.987 121.223 0.066 0.000 2.465 36 L HA 0.154 4.492 4.340 -0.004 0.000 0.224 36 L C 0.388 177.365 176.870 0.178 0.000 1.145 36 L CA 0.784 55.724 54.840 0.165 0.000 0.834 36 L CB -0.013 42.182 42.059 0.225 0.000 0.944 36 L HN 0.062 nan 8.230 nan 0.000 0.451 37 S N -0.228 115.485 115.700 0.022 0.000 2.579 37 S HA 0.286 4.754 4.470 -0.004 0.000 0.275 37 S C 1.129 175.600 174.600 -0.215 0.000 1.345 37 S CA 0.116 58.289 58.200 -0.046 0.000 1.031 37 S CB 1.013 64.140 63.200 -0.121 0.000 0.892 37 S HN 0.519 nan 8.310 nan 0.000 0.529 38 G N 2.221 110.788 108.800 -0.389 0.000 2.341 38 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.292 38 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.292 38 G C -0.010 174.583 174.900 -0.511 0.000 1.021 38 G CA 0.257 44.746 45.100 -1.019 0.000 0.905 38 G HN 0.650 nan 8.290 nan 0.000 0.508 39 R N -0.762 119.647 120.500 -0.151 0.000 2.500 39 R HA 0.532 4.869 4.340 -0.004 0.000 0.277 39 R C 0.663 176.847 176.300 -0.193 0.000 1.026 39 R CA -0.814 55.164 56.100 -0.204 0.000 1.058 39 R CB 1.121 31.163 30.300 -0.429 0.000 1.078 39 R HN 0.292 nan 8.270 nan 0.000 0.509 40 R N 1.212 121.425 120.500 -0.477 0.000 2.312 40 R HA 0.139 4.477 4.340 -0.004 0.000 0.311 40 R C -0.186 175.653 176.300 -0.769 0.000 1.004 40 R CA -0.238 55.506 56.100 -0.594 0.000 0.902 40 R CB 1.045 30.816 30.300 -0.883 0.000 1.073 40 R HN 0.774 nan 8.270 nan 0.000 0.457 41 T N 0.592 114.902 114.554 -0.406 0.000 2.824 41 T HA 0.327 4.674 4.350 -0.004 0.000 0.277 41 T C 1.320 175.864 174.700 -0.261 0.000 0.975 41 T CA -0.248 61.717 62.100 -0.226 0.000 0.966 41 T CB 1.561 70.432 68.868 0.005 0.000 1.054 41 T HN 0.611 nan 8.240 nan 0.000 0.533 42 A N 0.654 123.383 122.820 -0.152 0.000 2.015 42 A HA 0.100 4.418 4.320 -0.004 0.000 0.219 42 A C 2.164 179.623 177.584 -0.209 0.000 1.163 42 A CA 1.358 53.365 52.037 -0.048 0.000 0.646 42 A CB -1.055 17.874 19.000 -0.118 0.000 0.806 42 A HN 0.989 nan 8.150 nan 0.000 0.448 43 I N -4.471 115.837 120.570 -0.435 0.000 3.883 43 I HA 0.542 4.710 4.170 -0.004 0.000 0.326 43 I C 0.566 176.598 176.117 -0.142 0.000 1.283 43 I CA 0.143 61.277 61.300 -0.278 0.000 1.161 43 I CB 0.148 37.949 38.000 -0.332 0.000 1.012 43 I HN 0.154 nan 8.210 nan 0.000 0.421 44 A N 0.978 123.720 122.820 -0.130 0.000 2.371 44 A HA 0.718 5.035 4.320 -0.004 0.000 0.311 44 A C 0.881 178.422 177.584 -0.071 0.000 1.068 44 A CA -0.109 51.875 52.037 -0.088 0.000 0.744 44 A CB 1.426 20.373 19.000 -0.088 0.000 1.239 44 A HN 0.182 nan 8.150 nan 0.000 0.435 45 K N 0.913 121.291 120.400 -0.037 0.000 2.283 45 K HA 0.143 4.461 4.320 -0.004 0.000 0.202 45 K C 0.483 177.072 176.600 -0.018 0.000 1.048 45 K CA 1.998 58.279 56.287 -0.009 0.000 0.948 45 K CB -0.285 32.216 32.500 0.001 0.000 0.742 45 K HN 0.855 nan 8.250 nan 0.000 0.458 46 E N -2.919 117.258 120.200 -0.040 0.000 2.454 46 E HA 0.341 4.688 4.350 -0.004 0.000 0.279 46 E C -1.644 174.956 176.600 -0.001 0.000 1.029 46 E CA -1.228 55.160 56.400 -0.019 0.000 0.831 46 E CB 0.985 30.691 29.700 0.009 0.000 1.405 46 E HN 0.247 nan 8.360 nan 0.000 0.463 47 Y N 1.880 122.135 120.300 -0.075 0.000 2.544 47 Y HA 0.210 4.758 4.550 -0.003 0.000 0.330 47 Y C -0.948 174.952 175.900 0.001 0.000 1.136 47 Y CA 0.109 58.191 58.100 -0.031 0.000 1.417 47 Y CB 0.163 38.628 38.460 0.009 0.000 1.229 47 Y HN 0.268 nan 8.280 nan 0.000 0.532 48 L N 10.227 131.195 121.223 -0.425 0.000 2.283 48 L HA 0.384 4.722 4.340 -0.004 0.000 0.281 48 L C -2.274 174.187 176.870 -0.681 0.000 1.033 48 L CA -2.151 52.422 54.840 -0.445 0.000 0.848 48 L CB 0.876 42.806 42.059 -0.216 0.000 1.226 48 L HN 0.570 nan 8.230 nan 0.000 0.429 49 P HA 0.124 nan 4.420 nan 0.000 0.271 49 P C -0.139 177.045 177.300 -0.193 0.000 1.216 49 P CA -0.264 62.507 63.100 -0.549 0.000 0.776 49 P CB 0.467 31.998 31.700 -0.281 0.000 0.881 50 R N -1.260 119.212 120.500 -0.047 0.000 3.741 50 R HA -0.235 4.103 4.340 -0.004 0.000 0.292 50 R C 0.034 176.304 176.300 -0.050 0.000 1.176 50 R CA 0.622 56.726 56.100 0.007 0.000 0.794 50 R CB -2.011 28.320 30.300 0.052 0.000 1.213 50 R HN 0.494 nan 8.270 nan 0.000 0.494 51 Q N 1.118 120.850 119.800 -0.113 0.000 2.327 51 Q HA 0.261 4.599 4.340 -0.004 0.000 0.270 51 Q C -0.861 175.019 176.000 -0.200 0.000 1.022 51 Q CA -1.057 54.626 55.803 -0.201 0.000 0.773 51 Q CB 0.864 29.456 28.738 -0.243 0.000 1.251 51 Q HN 0.227 nan 8.270 nan 0.000 0.457 52 Y N 1.308 121.487 120.300 -0.201 0.000 2.411 52 Y HA 0.527 5.073 4.550 -0.006 0.000 0.333 52 Y C -0.478 175.153 175.900 -0.449 0.000 1.186 52 Y CA -0.434 57.469 58.100 -0.327 0.000 1.381 52 Y CB 0.735 38.949 38.460 -0.410 0.000 1.273 52 Y HN 0.484 nan 8.280 nan 0.000 0.546 53 Q N 3.518 123.152 119.800 -0.278 0.000 2.285 53 Q HA 0.489 4.826 4.340 -0.004 0.000 0.269 53 Q C -1.906 174.063 176.000 -0.051 0.000 1.030 53 Q CA -0.708 54.983 55.803 -0.187 0.000 0.788 53 Q CB 2.184 31.010 28.738 0.146 0.000 1.266 53 Q HN 0.656 nan 8.270 nan 0.000 0.438 54 F N 2.711 122.735 119.950 0.123 0.000 2.532 54 F HA 0.733 5.257 4.527 -0.006 0.000 0.321 54 F C -0.387 175.495 175.800 0.136 0.000 1.089 54 F CA -1.324 56.615 58.000 -0.102 0.000 0.926 54 F CB 1.187 39.694 39.000 -0.820 0.000 1.168 54 F HN 0.465 nan 8.300 nan 0.000 0.459 55 F N -1.161 119.024 119.950 0.391 0.000 2.719 55 F HA 0.464 4.988 4.527 -0.005 0.000 0.309 55 F C -1.379 174.565 175.800 0.241 0.000 1.138 55 F CA -1.410 56.814 58.000 0.372 0.000 0.943 55 F CB 0.885 40.040 39.000 0.259 0.000 1.304 55 F HN 0.296 nan 8.300 nan 0.000 0.445 56 D N 1.508 122.010 120.400 0.169 0.000 2.325 56 D HA 0.206 4.843 4.640 -0.004 0.000 0.251 56 D C 1.273 177.610 176.300 0.062 0.000 1.196 56 D CA 0.452 54.242 54.000 -0.350 0.000 0.866 56 D CB 1.798 42.390 40.800 -0.346 0.000 1.101 56 D HN 0.769 nan 8.370 nan 0.000 0.476 57 T N 1.185 115.758 114.554 0.031 0.000 2.962 57 T HA -0.129 4.219 4.350 -0.004 0.000 0.270 57 T C 1.421 176.193 174.700 0.120 0.000 1.088 57 T CA 0.460 62.660 62.100 0.168 0.000 1.127 57 T CB -0.049 68.945 68.868 0.209 0.000 0.883 57 T HN 0.282 nan 8.240 nan 0.000 0.493 58 N N 2.142 120.881 118.700 0.065 0.000 2.149 58 N HA -0.101 4.637 4.740 -0.004 0.000 0.188 58 N C 2.136 177.683 175.510 0.062 0.000 1.019 58 N CA 2.073 55.160 53.050 0.061 0.000 0.857 58 N CB -0.690 37.826 38.487 0.049 0.000 0.997 58 N HN 0.809 nan 8.380 nan 0.000 0.426 59 T N -1.994 112.604 114.554 0.073 0.000 3.113 59 T HA 0.157 4.504 4.350 -0.004 0.000 0.256 59 T C 1.209 175.954 174.700 0.076 0.000 1.131 59 T CA -0.091 62.054 62.100 0.075 0.000 1.074 59 T CB -0.222 68.699 68.868 0.088 0.000 0.944 59 T HN -0.212 nan 8.240 nan 0.000 0.516 63 K N 3.774 124.137 120.400 -0.061 0.000 2.349 63 K HA 0.222 4.540 4.320 -0.004 0.000 0.289 63 K C 0.153 176.747 176.600 -0.010 0.000 1.064 63 K CA -0.293 55.972 56.287 -0.036 0.000 0.947 63 K CB 0.642 33.116 32.500 -0.044 0.000 1.007 63 K HN 0.357 nan 8.250 nan 0.000 0.478 64 Q N 0.180 119.982 119.800 0.004 0.000 2.407 64 Q HA 0.467 4.805 4.340 -0.004 0.000 0.214 64 Q C 1.281 177.307 176.000 0.044 0.000 1.043 64 Q CA 0.849 56.664 55.803 0.019 0.000 0.983 64 Q CB 0.849 29.592 28.738 0.007 0.000 1.211 64 Q HN 1.330 nan 8.270 nan 0.000 0.564 65 G N 0.239 109.066 108.800 0.044 0.000 2.198 65 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.260 65 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.260 65 G C -0.404 174.530 174.900 0.056 0.000 1.025 65 G CA 0.562 45.682 45.100 0.032 0.000 0.769 65 G HN 0.572 nan 8.290 nan 0.000 0.507 66 W N 0.678 121.919 121.300 -0.099 0.000 2.190 66 W HA 0.698 5.356 4.660 -0.003 0.000 0.330 66 W C 0.523 176.971 176.519 -0.119 0.000 1.299 66 W CA -0.584 56.687 57.345 -0.124 0.000 1.215 66 W CB 0.508 29.863 29.460 -0.174 0.000 1.147 66 W HN 0.279 nan 8.180 nan 0.000 0.563 67 R N 4.602 124.511 120.500 -0.986 0.000 2.604 67 R HA 0.371 4.709 4.340 -0.004 0.000 0.270 67 R C -1.636 174.058 176.300 -1.011 0.000 1.052 67 R CA -0.836 54.726 56.100 -0.897 0.000 0.902 67 R CB 1.690 31.757 30.300 -0.389 0.000 1.233 67 R HN 0.346 nan 8.270 nan 0.000 0.455 68 V N 4.445 123.871 119.914 -0.814 0.000 2.529 68 V HA 0.124 4.242 4.120 -0.004 0.000 0.292 68 V C 0.884 176.918 176.094 -0.100 0.000 1.028 68 V CA 0.088 62.178 62.300 -0.351 0.000 1.074 68 V CB 0.788 32.632 31.823 0.034 0.000 0.958 68 V HN 0.656 nan 8.190 nan 0.000 0.481 69 R N 3.631 124.126 120.500 -0.008 0.000 2.538 69 R HA 0.425 4.763 4.340 -0.004 0.000 0.282 69 R C 0.592 176.968 176.300 0.126 0.000 1.009 69 R CA 1.166 57.291 56.100 0.041 0.000 1.063 69 R CB -0.170 30.166 30.300 0.061 0.000 0.945 69 R HN 1.181 nan 8.270 nan 0.000 0.414 73 D N 0.575 120.928 120.400 -0.078 0.000 2.182 73 D HA -0.153 4.485 4.640 -0.004 0.000 0.201 73 D C 1.468 177.713 176.300 -0.092 0.000 0.986 73 D CA 1.404 55.356 54.000 -0.079 0.000 0.847 73 D CB -0.042 40.723 40.800 -0.058 0.000 0.942 73 D HN 0.595 nan 8.370 nan 0.000 0.467 74 N N 1.129 119.769 118.700 -0.099 0.000 2.453 74 N HA -0.141 4.597 4.740 -0.004 0.000 0.183 74 N C 0.679 176.107 175.510 -0.137 0.000 1.041 74 N CA 0.230 53.217 53.050 -0.106 0.000 0.900 74 N CB -0.122 38.303 38.487 -0.103 0.000 0.961 74 N HN 0.105 nan 8.380 nan 0.000 0.443 75 I N 2.093 122.557 120.570 -0.176 0.000 2.815 75 I HA -0.031 4.137 4.170 -0.004 0.000 0.291 75 I C 1.081 177.098 176.117 -0.166 0.000 1.209 75 I CA -0.813 60.340 61.300 -0.245 0.000 1.431 75 I CB -0.306 37.508 38.000 -0.311 0.000 1.351 75 I HN 0.102 nan 8.210 nan 0.000 0.585 76 A N 9.203 131.924 122.820 -0.165 0.000 2.511 76 A HA 0.403 4.721 4.320 -0.004 0.000 0.242 76 A C -2.009 175.631 177.584 0.093 0.000 1.069 76 A CA -0.730 51.295 52.037 -0.020 0.000 0.763 76 A CB -0.592 18.421 19.000 0.023 0.000 1.001 76 A HN 0.571 nan 8.150 nan 0.000 0.498 77 P HA 0.495 nan 4.420 nan 0.000 0.281 77 P C 0.192 177.519 177.300 0.045 0.000 1.264 77 P CA -0.037 63.077 63.100 0.024 0.000 0.824 77 P CB 1.558 33.254 31.700 -0.006 0.000 1.092 78 G N -0.131 108.699 108.800 0.050 0.000 3.016 78 G HA2 0.605 4.562 3.960 -0.004 0.000 0.270 78 G HA3 0.605 4.562 3.960 -0.004 0.000 0.270 78 G C -0.780 174.191 174.900 0.118 0.000 1.352 78 G CA -0.605 44.528 45.100 0.055 0.000 1.060 78 G HN 0.667 nan 8.290 nan 0.000 0.538 79 S N -1.493 114.225 115.700 0.029 0.000 2.648 79 S HA 0.824 5.291 4.470 -0.004 0.000 0.305 79 S C -0.552 173.932 174.600 -0.193 0.000 1.094 79 S CA -0.802 57.384 58.200 -0.023 0.000 0.983 79 S CB 2.446 65.618 63.200 -0.047 0.000 1.101 79 S HN 0.815 nan 8.310 nan 0.000 0.514 80 R N 0.291 120.634 120.500 -0.261 0.000 2.584 80 R HA 0.459 4.796 4.340 -0.004 0.000 0.276 80 R C -1.549 174.575 176.300 -0.293 0.000 1.046 80 R CA -0.551 55.260 56.100 -0.482 0.000 0.906 80 R CB 1.591 31.318 30.300 -0.954 0.000 1.215 80 R HN 0.824 nan 8.270 nan 0.000 0.449 81 R N 3.697 124.045 120.500 -0.254 0.000 2.320 81 R HA 0.277 4.615 4.340 -0.004 0.000 0.319 81 R C -0.950 175.261 176.300 -0.148 0.000 0.969 81 R CA -0.885 55.131 56.100 -0.140 0.000 0.857 81 R CB 1.273 31.538 30.300 -0.058 0.000 1.160 81 R HN 0.299 nan 8.270 nan 0.000 0.491 82 L N 5.036 126.170 121.223 -0.149 0.000 2.342 82 L HA 0.089 4.426 4.340 -0.004 0.000 0.285 82 L C 0.390 177.312 176.870 0.086 0.000 1.095 82 L CA 0.177 54.946 54.840 -0.118 0.000 0.843 82 L CB 0.540 42.413 42.059 -0.310 0.000 1.201 82 L HN 0.623 nan 8.230 nan 0.000 0.445 83 L N 3.118 124.385 121.223 0.073 0.000 2.034 83 L HA 0.164 4.502 4.340 -0.004 0.000 0.203 83 L C 1.138 178.175 176.870 0.278 0.000 1.074 83 L CA 1.221 56.126 54.840 0.109 0.000 0.748 83 L CB -0.811 40.977 42.059 -0.452 0.000 0.905 83 L HN 0.720 nan 8.230 nan 0.000 0.439 84 T N -1.878 112.816 114.554 0.233 0.000 2.894 84 T HA 0.509 4.856 4.350 -0.004 0.000 0.309 84 T C -2.155 172.738 174.700 0.322 0.000 1.208 84 T CA -0.572 61.621 62.100 0.155 0.000 1.016 84 T CB 1.183 70.027 68.868 -0.041 0.000 1.192 84 T HN 0.252 nan 8.240 nan 0.000 0.491 85 W N 2.885 124.160 121.300 -0.042 0.000 3.066 85 W HA 0.690 5.348 4.660 -0.003 0.000 0.330 85 W C -1.938 174.617 176.519 0.060 0.000 1.253 85 W CA -0.963 56.391 57.345 0.015 0.000 1.187 85 W CB 0.631 30.101 29.460 0.016 0.000 1.434 85 W HN 0.838 nan 8.180 nan 0.000 0.572 86 H N 1.063 120.223 119.070 0.151 0.000 2.690 86 H HA 0.240 4.794 4.556 -0.004 0.000 0.368 86 H C -0.197 175.237 175.328 0.177 0.000 1.150 86 H CA -0.421 55.654 56.048 0.045 0.000 1.174 86 H CB 2.434 32.200 29.762 0.007 0.000 1.684 86 H HN 0.632 nan 8.280 nan 0.000 0.538 87 D N 2.782 122.943 120.400 -0.398 0.000 2.263 87 D HA -0.098 4.540 4.640 -0.004 0.000 0.208 87 D C 2.098 178.326 176.300 -0.120 0.000 0.971 87 D CA 1.536 55.431 54.000 -0.175 0.000 0.867 87 D CB -0.124 40.564 40.800 -0.187 0.000 0.929 87 D HN 0.730 nan 8.370 nan 0.000 0.492 88 S N -0.749 114.851 115.700 -0.166 0.000 2.419 88 S HA 0.187 4.655 4.470 -0.004 0.000 0.233 88 S C 1.843 176.525 174.600 0.137 0.000 1.016 88 S CA 1.824 60.084 58.200 0.100 0.000 0.974 88 S CB -0.011 63.384 63.200 0.324 0.000 0.786 88 S HN 0.342 nan 8.310 nan 0.000 0.492 89 G N -0.864 108.037 108.800 0.169 0.000 3.134 89 G HA2 0.320 4.278 3.960 -0.004 0.000 0.195 89 G HA3 0.320 4.278 3.960 -0.004 0.000 0.195 89 G C 0.424 175.439 174.900 0.192 0.000 1.054 89 G CA 0.025 45.221 45.100 0.160 0.000 0.828 89 G HN 1.435 nan 8.290 nan 0.000 0.462 90 A N 0.591 123.537 122.820 0.210 0.000 2.561 90 A HA 0.587 4.905 4.320 -0.004 0.000 0.234 90 A C 0.831 178.547 177.584 0.220 0.000 1.055 90 A CA 1.756 53.904 52.037 0.185 0.000 0.756 90 A CB -0.085 19.005 19.000 0.150 0.000 0.986 90 A HN 2.185 nan 8.150 nan 0.000 0.505 91 S N 0.437 116.250 115.700 0.187 0.000 2.587 91 S HA 0.749 5.217 4.470 -0.004 0.000 0.269 91 S C -0.722 173.968 174.600 0.150 0.000 1.154 91 S CA -0.587 57.736 58.200 0.206 0.000 0.824 91 S CB 1.468 64.800 63.200 0.220 0.000 1.118 91 S HN 0.917 nan 8.310 nan 0.000 0.462 92 T N 1.757 116.388 114.554 0.128 0.000 2.848 92 T HA 0.855 5.203 4.350 -0.004 0.000 0.285 92 T C -0.908 173.786 174.700 -0.011 0.000 0.995 92 T CA -0.489 61.649 62.100 0.064 0.000 0.970 92 T CB 1.608 70.520 68.868 0.074 0.000 0.976 92 T HN 0.752 nan 8.240 nan 0.000 0.441 93 S N 1.448 117.122 115.700 -0.043 0.000 2.596 93 S HA 0.573 5.040 4.470 -0.004 0.000 0.270 93 S C -1.053 173.457 174.600 -0.150 0.000 1.155 93 S CA -0.989 57.136 58.200 -0.125 0.000 0.827 93 S CB 2.189 65.265 63.200 -0.207 0.000 1.130 93 S HN 0.662 nan 8.310 nan 0.000 0.467 94 R N 2.027 122.419 120.500 -0.180 0.000 2.239 94 R HA 0.612 4.950 4.340 -0.004 0.000 0.332 94 R C -0.688 175.471 176.300 -0.235 0.000 0.988 94 R CA -0.452 55.546 56.100 -0.170 0.000 0.859 94 R CB 0.337 30.589 30.300 -0.079 0.000 1.148 94 R HN 0.588 nan 8.270 nan 0.000 0.482 95 V N 1.484 121.239 119.914 -0.265 0.000 2.850 95 V HA 0.717 4.835 4.120 -0.004 0.000 0.315 95 V C -0.585 175.386 176.094 -0.204 0.000 1.064 95 V CA -0.685 61.395 62.300 -0.366 0.000 0.979 95 V CB 2.079 33.530 31.823 -0.620 0.000 1.039 95 V HN 0.359 nan 8.190 nan 0.000 0.452 96 V N 4.434 124.241 119.914 -0.178 0.000 2.447 96 V HA 0.444 4.561 4.120 -0.004 0.000 0.292 96 V C -0.257 175.763 176.094 -0.123 0.000 1.021 96 V CA -0.331 61.902 62.300 -0.113 0.000 0.850 96 V CB 1.254 33.033 31.823 -0.074 0.000 1.005 96 V HN 0.820 nan 8.190 nan 0.000 0.426 97 L N 7.683 128.814 121.223 -0.152 0.000 2.289 97 L HA 0.524 4.862 4.340 -0.004 0.000 0.285 97 L C -2.085 174.731 176.870 -0.090 0.000 1.049 97 L CA -1.675 53.020 54.840 -0.242 0.000 0.804 97 L CB 1.996 43.784 42.059 -0.453 0.000 1.195 97 L HN 0.382 nan 8.230 nan 0.000 0.428 98 P HA 0.204 nan 4.420 nan 0.000 0.274 98 P C -2.309 175.026 177.300 0.058 0.000 1.246 98 P CA -1.664 61.451 63.100 0.025 0.000 0.795 98 P CB 0.335 32.058 31.700 0.037 0.000 1.006 99 P HA -0.204 nan 4.420 nan 0.000 0.217 99 P C 0.965 178.292 177.300 0.045 0.000 1.158 99 P CA 2.201 65.323 63.100 0.037 0.000 0.887 99 P CB -0.139 31.573 31.700 0.020 0.000 0.792 100 K N -1.693 118.730 120.400 0.037 0.000 2.437 100 K HA 0.113 4.431 4.320 -0.004 0.000 0.198 100 K C 0.409 177.011 176.600 0.004 0.000 1.024 100 K CA -0.547 55.746 56.287 0.010 0.000 1.148 100 K CB -0.816 31.674 32.500 -0.015 0.000 0.860 100 K HN 0.212 nan 8.250 nan 0.000 0.515 101 F N 2.923 122.816 119.950 -0.095 0.000 2.607 101 F HA -0.062 4.463 4.527 -0.003 0.000 0.374 101 F C 0.271 175.956 175.800 -0.192 0.000 1.104 101 F CA 0.390 58.296 58.000 -0.156 0.000 1.296 101 F CB 0.459 39.359 39.000 -0.166 0.000 1.085 101 F HN 0.079 nan 8.300 nan 0.000 0.584 102 E N 5.295 124.886 120.200 -1.015 0.000 2.349 102 E HA 0.589 4.936 4.350 -0.004 0.000 0.290 102 E C -2.066 173.901 176.600 -1.055 0.000 0.901 102 E CA -0.764 55.171 56.400 -0.774 0.000 0.800 102 E CB 1.081 30.547 29.700 -0.389 0.000 1.303 102 E HN 0.839 nan 8.360 nan 0.000 0.397 103 A N 4.681 126.865 122.820 -1.059 0.000 2.384 103 A HA 0.865 5.182 4.320 -0.004 0.000 0.312 103 A C -2.683 174.664 177.584 -0.396 0.000 1.113 103 A CA -1.492 50.014 52.037 -0.885 0.000 0.779 103 A CB 1.479 19.741 19.000 -1.230 0.000 1.307 103 A HN 0.502 nan 8.150 nan 0.000 0.436 104 P HA 0.304 nan 4.420 nan 0.000 0.278 104 P C 0.052 177.501 177.300 0.250 0.000 1.266 104 P CA -0.181 62.920 63.100 0.001 0.000 0.807 104 P CB 1.061 32.748 31.700 -0.021 0.000 1.094 105 S N -0.809 115.078 115.700 0.313 0.000 2.600 105 S HA 0.672 5.139 4.470 -0.004 0.000 0.265 105 S C 0.588 175.452 174.600 0.439 0.000 1.325 105 S CA 0.428 58.842 58.200 0.356 0.000 1.002 105 S CB -0.053 63.308 63.200 0.268 0.000 0.921 105 S HN 0.985 nan 8.310 nan 0.000 0.554 106 G N 0.147 109.063 108.800 0.193 0.000 2.350 106 G HA2 0.330 4.288 3.960 -0.004 0.000 0.276 106 G HA3 0.330 4.288 3.960 -0.004 0.000 0.276 106 G C -1.064 173.656 174.900 -0.301 0.000 1.313 106 G CA -0.451 44.589 45.100 -0.100 0.000 0.903 106 G HN 1.516 nan 8.290 nan 0.000 0.490 107 I N -2.965 117.287 120.570 -0.530 0.000 3.170 107 I HA 0.949 5.117 4.170 -0.004 0.000 0.312 107 I C -1.306 174.388 176.117 -0.705 0.000 1.085 107 I CA -1.490 59.523 61.300 -0.479 0.000 0.999 107 I CB 2.289 40.113 38.000 -0.294 0.000 1.233 107 I HN 0.341 nan 8.210 nan 0.000 0.467 108 F N -0.082 119.818 119.950 -0.082 0.000 2.551 108 F HA 0.373 4.898 4.527 -0.003 0.000 0.316 108 F C 1.277 177.029 175.800 -0.080 0.000 1.089 108 F CA -0.662 57.319 58.000 -0.032 0.000 0.915 108 F CB 2.244 41.241 39.000 -0.005 0.000 1.186 108 F HN 0.615 nan 8.300 nan 0.000 0.456 109 T N -0.779 113.848 114.554 0.122 0.000 3.215 109 T HA 0.541 4.889 4.350 -0.004 0.000 0.254 109 T C 0.282 174.997 174.700 0.025 0.000 1.149 109 T CA 0.479 62.592 62.100 0.021 0.000 1.042 109 T CB -0.402 68.475 68.868 0.015 0.000 0.966 109 T HN 0.653 nan 8.240 nan 0.000 0.534 110 A N 0.546 123.397 122.820 0.051 0.000 2.587 110 A HA 0.583 4.900 4.320 -0.004 0.000 0.293 110 A C -1.349 176.201 177.584 -0.056 0.000 1.087 110 A CA -1.024 51.020 52.037 0.011 0.000 0.692 110 A CB 1.028 20.051 19.000 0.039 0.000 1.291 110 A HN 0.201 nan 8.150 nan 0.000 0.407 111 D N 0.654 121.009 120.400 -0.075 0.000 2.493 111 D HA 0.369 5.007 4.640 -0.004 0.000 0.240 111 D C -0.642 175.473 176.300 -0.309 0.000 1.142 111 D CA 0.745 54.620 54.000 -0.209 0.000 0.872 111 D CB 1.079 41.867 40.800 -0.019 0.000 1.173 111 D HN 0.356 nan 8.370 nan 0.000 0.467 112 L N 2.139 123.026 121.223 -0.559 0.000 2.381 112 L HA 0.330 4.668 4.340 -0.004 0.000 0.274 112 L C -0.772 175.719 176.870 -0.633 0.000 0.988 112 L CA -0.481 53.995 54.840 -0.606 0.000 0.824 112 L CB 1.669 43.269 42.059 -0.764 0.000 1.263 112 L HN 0.258 nan 8.230 nan 0.000 0.410 113 E N 6.193 126.138 120.200 -0.425 0.000 2.183 113 E HA 0.599 4.947 4.350 -0.004 0.000 0.271 113 E C -1.124 175.272 176.600 -0.340 0.000 0.919 113 E CA -0.656 55.602 56.400 -0.236 0.000 0.781 113 E CB 2.686 32.489 29.700 0.173 0.000 1.140 113 E HN 0.504 nan 8.360 nan 0.000 0.402 114 I N 2.433 122.794 120.570 -0.348 0.000 2.533 114 I HA 0.427 4.594 4.170 -0.004 0.000 0.290 114 I C -1.263 174.832 176.117 -0.037 0.000 1.056 114 I CA -0.943 60.212 61.300 -0.241 0.000 1.057 114 I CB 1.541 39.361 38.000 -0.301 0.000 1.240 114 I HN 0.474 nan 8.210 nan 0.000 0.423 115 F N 6.532 126.397 119.950 -0.142 0.000 2.579 115 F HA 0.499 5.024 4.527 -0.004 0.000 0.325 115 F C -0.870 174.868 175.800 -0.103 0.000 1.162 115 F CA -0.655 57.293 58.000 -0.087 0.000 0.946 115 F CB 1.376 40.188 39.000 -0.314 0.000 1.211 115 F HN 0.037 nan 8.300 nan 0.000 0.447 116 V N 8.227 127.801 119.914 -0.567 0.000 2.439 116 V HA 0.100 4.218 4.120 -0.004 0.000 0.271 116 V C 1.116 176.971 176.094 -0.398 0.000 1.040 116 V CA 0.354 62.429 62.300 -0.375 0.000 1.002 116 V CB 0.681 32.341 31.823 -0.271 0.000 1.000 116 V HN 0.842 nan 8.190 nan 0.000 0.477 117 I N 3.019 123.490 120.570 -0.164 0.000 2.385 117 I HA 0.148 4.316 4.170 -0.004 0.000 0.244 117 I C 1.118 177.194 176.117 -0.069 0.000 1.089 117 I CA 0.844 62.129 61.300 -0.026 0.000 1.410 117 I CB 0.135 38.135 38.000 0.000 0.000 1.117 117 I HN 0.526 nan 8.210 nan 0.000 0.429 118 K N 0.414 120.770 120.400 -0.073 0.000 2.477 118 K HA 0.502 4.819 4.320 -0.004 0.000 0.255 118 K C -0.145 176.418 176.600 -0.061 0.000 0.952 118 K CA 0.120 56.370 56.287 -0.062 0.000 0.826 118 K CB 2.098 34.589 32.500 -0.015 0.000 1.331 118 K HN 0.227 nan 8.250 nan 0.000 0.437 119 G N 0.902 109.670 108.800 -0.053 0.000 2.598 119 G HA2 0.081 4.038 3.960 -0.004 0.000 0.244 119 G HA3 0.081 4.038 3.960 -0.004 0.000 0.244 119 G C -0.938 173.940 174.900 -0.036 0.000 1.302 119 G CA -0.260 44.821 45.100 -0.032 0.000 0.903 119 G HN 1.137 nan 8.290 nan 0.000 0.575 120 A N -1.449 121.369 122.820 -0.003 0.000 2.574 120 A HA 0.838 5.156 4.320 -0.004 0.000 0.297 120 A C -0.847 176.773 177.584 0.061 0.000 1.062 120 A CA 0.220 52.266 52.037 0.015 0.000 0.686 120 A CB 1.917 20.927 19.000 0.017 0.000 1.285 120 A HN 1.919 nan 8.150 nan 0.000 0.403 121 I N -0.088 120.536 120.570 0.091 0.000 3.108 121 I HA 0.631 4.799 4.170 -0.004 0.000 0.312 121 I C -0.445 175.782 176.117 0.184 0.000 1.095 121 I CA -0.336 61.065 61.300 0.168 0.000 1.000 121 I CB 2.393 40.522 38.000 0.214 0.000 1.229 121 I HN 0.743 nan 8.210 nan 0.000 0.454 122 Q N 3.648 123.600 119.800 0.254 0.000 2.269 122 Q HA 0.528 4.866 4.340 -0.004 0.000 0.263 122 Q C -2.111 174.091 176.000 0.337 0.000 0.983 122 Q CA -0.637 55.312 55.803 0.244 0.000 0.777 122 Q CB 1.414 30.259 28.738 0.178 0.000 1.273 122 Q HN 0.493 nan 8.270 nan 0.000 0.440 123 L N 4.601 126.016 121.223 0.320 0.000 2.264 123 L HA 0.605 4.943 4.340 -0.004 0.000 0.287 123 L C 0.944 178.014 176.870 0.334 0.000 1.039 123 L CA 1.034 56.074 54.840 0.332 0.000 0.829 123 L CB 0.948 43.137 42.059 0.217 0.000 1.211 123 L HN 0.936 nan 8.230 nan 0.000 0.427 124 G N 3.175 112.140 108.800 0.275 0.000 2.561 124 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.289 124 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.289 124 G C 0.816 175.713 174.900 -0.005 0.000 1.169 124 G CA 0.536 45.720 45.100 0.139 0.000 0.980 124 G HN 0.738 nan 8.290 nan 0.000 0.550 125 E N -0.642 119.387 120.200 -0.285 0.000 2.442 125 E HA 0.111 4.459 4.350 -0.004 0.000 0.195 125 E C 0.361 176.744 176.600 -0.362 0.000 1.030 125 E CA 0.225 56.367 56.400 -0.431 0.000 0.869 125 E CB 0.163 29.431 29.700 -0.719 0.000 0.857 125 E HN 0.478 nan 8.360 nan 0.000 0.505 126 W N 2.584 123.929 121.300 0.074 0.000 2.390 126 W HA 0.358 5.016 4.660 -0.004 0.000 0.312 126 W C 0.087 176.642 176.519 0.059 0.000 1.123 126 W CA -0.934 56.444 57.345 0.054 0.000 1.202 126 W CB 0.824 30.305 29.460 0.034 0.000 1.251 126 W HN 0.035 nan 8.180 nan 0.000 0.511 127 Q N 2.299 122.252 119.800 0.255 0.000 2.259 127 Q HA 0.482 4.820 4.340 -0.004 0.000 0.246 127 Q C -0.432 175.654 176.000 0.143 0.000 0.920 127 Q CA -0.361 55.542 55.803 0.168 0.000 0.895 127 Q CB 1.537 30.343 28.738 0.114 0.000 1.220 127 Q HN 0.354 nan 8.270 nan 0.000 0.439 128 L N 3.670 124.954 121.223 0.103 0.000 2.454 128 L HA 0.270 4.608 4.340 -0.004 0.000 0.258 128 L C -0.230 176.647 176.870 0.011 0.000 1.025 128 L CA -0.832 54.037 54.840 0.048 0.000 0.901 128 L CB 0.378 42.459 42.059 0.037 0.000 1.210 128 L HN 0.679 nan 8.230 nan 0.000 0.457 129 N N 2.188 120.885 118.700 -0.006 0.000 2.452 129 N HA 0.104 4.842 4.740 -0.004 0.000 0.296 129 N C 0.008 175.452 175.510 -0.111 0.000 1.304 129 N CA -0.675 52.353 53.050 -0.037 0.000 0.956 129 N CB 0.366 38.843 38.487 -0.017 0.000 1.106 129 N HN 0.261 nan 8.380 nan 0.000 0.555 130 K N -0.270 120.040 120.400 -0.150 0.000 2.466 130 K HA -0.131 4.186 4.320 -0.004 0.000 0.278 130 K C -0.590 175.823 176.600 -0.312 0.000 1.048 130 K CA 0.621 56.728 56.287 -0.300 0.000 1.088 130 K CB -0.800 31.504 32.500 -0.327 0.000 0.884 130 K HN 0.750 nan 8.250 nan 0.000 0.478 131 H N 0.270 119.141 119.070 -0.332 0.000 2.899 131 H HA -0.153 4.400 4.556 -0.004 0.000 0.282 131 H C -0.568 174.531 175.328 -0.383 0.000 1.198 131 H CA 0.373 56.107 56.048 -0.522 0.000 1.140 131 H CB -1.207 28.550 29.762 -0.008 0.000 1.317 131 H HN 0.426 nan 8.280 nan 0.000 0.375 132 S N -0.103 115.453 115.700 -0.242 0.000 2.586 132 S HA 0.429 4.897 4.470 -0.004 0.000 0.274 132 S C -0.314 174.273 174.600 -0.023 0.000 1.281 132 S CA -0.603 57.562 58.200 -0.059 0.000 1.035 132 S CB 1.352 64.529 63.200 -0.037 0.000 0.962 132 S HN 0.357 nan 8.310 nan 0.000 0.512 133 Y N 1.005 121.317 120.300 0.019 0.000 2.536 133 Y HA 0.641 5.189 4.550 -0.004 0.000 0.347 133 Y C -0.414 175.520 175.900 0.056 0.000 1.000 133 Y CA -0.536 57.642 58.100 0.130 0.000 1.051 133 Y CB 1.817 40.463 38.460 0.311 0.000 1.259 133 Y HN 0.603 nan 8.280 nan 0.000 0.468 134 S N 5.393 120.633 115.700 -0.766 0.000 2.536 134 S HA 0.572 5.040 4.470 -0.004 0.000 0.271 134 S C -2.238 171.915 174.600 -0.746 0.000 1.134 134 S CA -0.529 57.310 58.200 -0.603 0.000 0.897 134 S CB 0.650 63.668 63.200 -0.303 0.000 1.094 134 S HN 0.606 nan 8.310 nan 0.000 0.473 135 F N 5.412 125.070 119.950 -0.486 0.000 2.460 135 F HA 0.678 5.203 4.527 -0.004 0.000 0.341 135 F C -1.095 174.712 175.800 0.012 0.000 1.130 135 F CA -0.726 57.139 58.000 -0.226 0.000 0.962 135 F CB 0.881 39.874 39.000 -0.012 0.000 1.171 135 F HN 0.515 nan 8.300 nan 0.000 0.436 136 I N 8.695 128.898 120.570 -0.611 0.000 2.371 136 I HA 0.325 4.493 4.170 -0.004 0.000 0.282 136 I C -2.328 173.410 176.117 -0.632 0.000 1.031 136 I CA -2.144 58.942 61.300 -0.357 0.000 1.180 136 I CB 1.006 38.843 38.000 -0.273 0.000 1.336 136 I HN 0.386 nan 8.210 nan 0.000 0.467 137 P HA 0.091 nan 4.420 nan 0.000 0.272 137 P C -0.257 176.945 177.300 -0.163 0.000 1.223 137 P CA -0.366 62.608 63.100 -0.209 0.000 0.784 137 P CB 0.648 32.413 31.700 0.108 0.000 0.923 138 A N 1.987 124.746 122.820 -0.101 0.000 2.524 138 A HA 0.429 4.747 4.320 -0.004 0.000 0.250 138 A C 1.482 179.015 177.584 -0.084 0.000 1.078 138 A CA 0.858 52.850 52.037 -0.076 0.000 0.761 138 A CB -1.536 17.432 19.000 -0.054 0.000 1.012 138 A HN 0.862 nan 8.150 nan 0.000 0.500 139 G N 1.252 109.992 108.800 -0.100 0.000 2.213 139 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.236 139 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.236 139 G C 0.220 175.066 174.900 -0.090 0.000 0.991 139 G CA 0.012 45.060 45.100 -0.086 0.000 0.629 139 G HN 1.394 nan 8.290 nan 0.000 0.517 140 V N 2.448 122.266 119.914 -0.160 0.000 2.488 140 V HA 0.421 4.539 4.120 -0.004 0.000 0.277 140 V C 1.181 177.106 176.094 -0.281 0.000 1.046 140 V CA -0.344 61.788 62.300 -0.280 0.000 0.986 140 V CB 1.357 32.872 31.823 -0.512 0.000 0.989 140 V HN 0.507 nan 8.190 nan 0.000 0.475 141 R N 5.055 125.409 120.500 -0.243 0.000 2.438 141 R HA 0.370 4.708 4.340 -0.004 0.000 0.287 141 R C -0.970 175.248 176.300 -0.138 0.000 1.077 141 R CA -0.429 55.565 56.100 -0.177 0.000 1.034 141 R CB 0.485 30.708 30.300 -0.130 0.000 0.993 141 R HN 0.529 nan 8.270 nan 0.000 0.459 142 I N 3.076 123.618 120.570 -0.047 0.000 2.530 142 I HA 0.324 4.492 4.170 -0.004 0.000 0.297 142 I C 1.030 177.228 176.117 0.135 0.000 1.011 142 I CA -0.490 60.851 61.300 0.069 0.000 1.107 142 I CB 1.360 39.395 38.000 0.058 0.000 1.285 142 I HN 0.836 nan 8.210 nan 0.000 0.436 143 G N 3.246 112.156 108.800 0.183 0.000 2.553 143 G HA2 0.338 4.295 3.960 -0.004 0.000 0.278 143 G HA3 0.338 4.295 3.960 -0.004 0.000 0.278 143 G C -0.020 175.053 174.900 0.288 0.000 1.349 143 G CA -0.336 44.875 45.100 0.185 0.000 1.037 143 G HN 0.704 nan 8.290 nan 0.000 0.508 144 S N 0.027 115.872 115.700 0.241 0.000 2.560 144 S HA 0.309 4.776 4.470 -0.004 0.000 0.284 144 S C -0.255 174.575 174.600 0.383 0.000 1.327 144 S CA -0.186 58.173 58.200 0.265 0.000 1.055 144 S CB 0.307 63.572 63.200 0.109 0.000 0.868 144 S HN 0.816 nan 8.310 nan 0.000 0.506 145 W N 1.277 122.636 121.300 0.099 0.000 2.950 145 W HA 0.799 5.456 4.660 -0.004 0.000 0.340 145 W C -1.020 175.582 176.519 0.137 0.000 1.139 145 W CA -1.212 56.227 57.345 0.156 0.000 1.188 145 W CB 0.980 30.592 29.460 0.252 0.000 1.426 145 W HN 0.957 nan 8.180 nan 0.000 0.531 146 K N 0.104 120.671 120.400 0.278 0.000 2.578 146 K HA 0.638 4.956 4.320 -0.004 0.000 0.287 146 K C -1.832 174.913 176.600 0.242 0.000 1.010 146 K CA -0.963 55.416 56.287 0.153 0.000 0.889 146 K CB 1.834 34.356 32.500 0.037 0.000 1.514 146 K HN 0.201 nan 8.250 nan 0.000 0.424 147 V N 2.252 122.291 119.914 0.209 0.000 2.546 147 V HA 0.286 4.404 4.120 -0.004 0.000 0.284 147 V C 0.064 176.218 176.094 0.101 0.000 1.050 147 V CA -0.582 61.813 62.300 0.158 0.000 0.981 147 V CB 0.779 32.682 31.823 0.132 0.000 0.990 147 V HN 0.511 nan 8.190 nan 0.000 0.474 148 L N 2.977 124.251 121.223 0.085 0.000 2.358 148 L HA 0.701 5.039 4.340 -0.004 0.000 0.268 148 L C 1.367 178.261 176.870 0.040 0.000 1.032 148 L CA 0.025 54.900 54.840 0.059 0.000 0.805 148 L CB 1.237 43.332 42.059 0.060 0.000 1.253 148 L HN 0.852 nan 8.230 nan 0.000 0.452 149 G N 0.301 109.119 108.800 0.030 0.000 2.175 149 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.265 149 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.265 149 G C 0.932 175.842 174.900 0.017 0.000 0.979 149 G CA 0.585 45.698 45.100 0.021 0.000 0.663 149 G HN 1.477 nan 8.290 nan 0.000 0.533 150 G N -1.189 107.623 108.800 0.019 0.000 2.203 150 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.263 150 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.263 150 G C 0.017 174.925 174.900 0.014 0.000 1.012 150 G CA 1.417 46.526 45.100 0.015 0.000 0.749 150 G HN 1.120 nan 8.290 nan 0.000 0.512 151 E N -0.131 120.078 120.200 0.016 0.000 2.343 151 E HA 0.422 4.769 4.350 -0.004 0.000 0.270 151 E C 0.285 176.893 176.600 0.014 0.000 0.895 151 E CA -0.814 55.593 56.400 0.012 0.000 0.767 151 E CB 1.331 31.036 29.700 0.008 0.000 1.248 151 E HN 0.564 nan 8.360 nan 0.000 0.440 152 E N 0.571 120.775 120.200 0.008 0.000 2.409 152 E HA 0.426 4.774 4.350 -0.004 0.000 0.257 152 E C -0.906 175.692 176.600 -0.003 0.000 1.150 152 E CA -0.617 55.784 56.400 0.002 0.000 0.942 152 E CB 0.769 30.465 29.700 -0.006 0.000 0.979 152 E HN 0.359 nan 8.360 nan 0.000 0.447 153 A N 2.089 124.902 122.820 -0.012 0.000 2.355 153 A HA 0.355 4.673 4.320 -0.004 0.000 0.317 153 A C -0.848 176.716 177.584 -0.032 0.000 1.094 153 A CA -0.812 51.216 52.037 -0.014 0.000 0.764 153 A CB 1.219 20.225 19.000 0.010 0.000 1.230 153 A HN 0.682 nan 8.150 nan 0.000 0.448 154 E N 1.481 121.660 120.200 -0.036 0.000 2.171 154 E HA 0.640 4.988 4.350 -0.004 0.000 0.271 154 E C -1.254 175.311 176.600 -0.059 0.000 0.916 154 E CA -0.319 56.052 56.400 -0.049 0.000 0.774 154 E CB 2.092 31.772 29.700 -0.033 0.000 1.128 154 E HN 0.583 nan 8.360 nan 0.000 0.403 155 I N 2.610 123.143 120.570 -0.061 0.000 2.686 155 I HA 0.235 4.403 4.170 -0.004 0.000 0.295 155 I C -0.636 175.439 176.117 -0.069 0.000 1.114 155 I CA -0.885 60.391 61.300 -0.040 0.000 1.038 155 I CB 1.987 40.038 38.000 0.084 0.000 1.238 155 I HN 0.324 nan 8.210 nan 0.000 0.420 156 L N 5.384 126.538 121.223 -0.115 0.000 2.342 156 L HA 0.183 4.520 4.340 -0.004 0.000 0.285 156 L C -0.268 176.584 176.870 -0.030 0.000 1.095 156 L CA 0.104 54.840 54.840 -0.173 0.000 0.843 156 L CB 0.305 42.139 42.059 -0.374 0.000 1.201 156 L HN 0.551 nan 8.230 nan 0.000 0.445 160 N N 0.779 119.493 118.700 0.023 0.000 2.460 160 N HA 0.062 4.800 4.740 -0.004 0.000 0.193 160 N C 0.839 176.394 175.510 0.075 0.000 1.080 160 N CA 0.698 53.792 53.050 0.073 0.000 0.869 160 N CB 0.351 38.905 38.487 0.110 0.000 1.201 160 N HN 0.511 nan 8.380 nan 0.000 0.457 161 G N 0.175 109.009 108.800 0.056 0.000 2.760 161 G HA2 0.239 4.197 3.960 -0.004 0.000 0.236 161 G HA3 0.239 4.197 3.960 -0.004 0.000 0.236 161 G C 1.281 176.222 174.900 0.068 0.000 1.243 161 G CA 0.530 45.663 45.100 0.056 0.000 0.850 161 G HN 0.343 nan 8.290 nan 0.000 0.595 162 S N -0.683 115.051 115.700 0.057 0.000 2.383 162 S HA 0.120 4.588 4.470 -0.004 0.000 0.229 162 S C 1.390 176.034 174.600 0.073 0.000 1.030 162 S CA 1.848 60.085 58.200 0.062 0.000 1.002 162 S CB -0.663 62.563 63.200 0.044 0.000 0.829 162 S HN 1.627 nan 8.310 nan 0.000 0.467 163 V N -1.723 118.228 119.914 0.061 0.000 2.834 163 V HA 0.711 4.829 4.120 -0.004 0.000 0.313 163 V C -3.237 172.906 176.094 0.081 0.000 1.060 163 V CA -2.977 59.361 62.300 0.063 0.000 0.989 163 V CB 0.995 32.845 31.823 0.044 0.000 1.041 163 V HN 0.010 nan 8.190 nan 0.000 0.459 164 P HA 0.242 nan 4.420 nan 0.000 0.268 164 P C -0.287 177.085 177.300 0.120 0.000 1.204 164 P CA -0.145 63.020 63.100 0.108 0.000 0.768 164 P CB 0.399 32.158 31.700 0.097 0.000 0.842 165 L N 3.261 124.575 121.223 0.153 0.000 2.455 165 L HA 0.146 4.484 4.340 -0.004 0.000 0.272 165 L C 0.140 177.150 176.870 0.233 0.000 1.174 165 L CA 0.569 55.522 54.840 0.188 0.000 0.869 165 L CB 0.073 42.253 42.059 0.200 0.000 1.130 165 L HN 0.405 nan 8.230 nan 0.000 0.474 166 E N 3.645 123.999 120.200 0.256 0.000 2.356 166 E HA 0.169 4.517 4.350 -0.004 0.000 0.275 166 E C -1.842 174.960 176.600 0.337 0.000 0.904 166 E CA -0.777 55.780 56.400 0.261 0.000 0.757 166 E CB 2.280 32.065 29.700 0.142 0.000 1.232 166 E HN 0.520 nan 8.360 nan 0.000 0.442 167 Y N 2.215 122.652 120.300 0.229 0.000 2.301 167 Y HA 0.338 4.886 4.550 -0.004 0.000 0.325 167 Y C -0.825 175.066 175.900 -0.014 0.000 1.203 167 Y CA -0.007 58.132 58.100 0.065 0.000 1.255 167 Y CB 0.775 39.307 38.460 0.120 0.000 1.232 167 Y HN 0.194 nan 8.280 nan 0.000 0.501 168 K N 5.999 125.741 120.400 -1.096 0.000 2.513 168 K HA 0.111 4.429 4.320 -0.004 0.000 0.251 168 K C -1.927 174.039 176.600 -1.057 0.000 0.939 168 K CA -0.836 54.977 56.287 -0.790 0.000 0.793 168 K CB 1.605 33.871 32.500 -0.391 0.000 1.241 168 K HN 0.750 nan 8.250 nan 0.000 0.431 169 Y N 1.794 121.688 120.300 -0.677 0.000 2.359 169 Y HA 0.418 4.966 4.550 -0.004 0.000 0.330 169 Y C -0.662 175.108 175.900 -0.217 0.000 1.143 169 Y CA -0.199 57.701 58.100 -0.334 0.000 1.318 169 Y CB 0.785 39.221 38.460 -0.041 0.000 1.234 169 Y HN 0.669 nan 8.280 nan 0.000 0.522 170 A N 5.723 127.745 122.820 -1.331 0.000 2.547 170 A HA 0.308 4.626 4.320 -0.004 0.000 0.297 170 A C -0.048 176.979 177.584 -0.928 0.000 1.056 170 A CA -0.411 51.054 52.037 -0.952 0.000 0.688 170 A CB 1.293 20.012 19.000 -0.468 0.000 1.282 170 A HN 0.866 nan 8.150 nan 0.000 0.400 171 Q N 0.195 119.660 119.800 -0.559 0.000 2.212 171 Q HA 0.194 4.532 4.340 -0.004 0.000 0.199 171 Q C 0.212 176.126 176.000 -0.142 0.000 0.950 171 Q CA 1.340 57.006 55.803 -0.228 0.000 0.863 171 Q CB 0.067 28.775 28.738 -0.050 0.000 0.944 171 Q HN 0.535 nan 8.270 nan 0.000 0.465 172 E N 0.422 120.530 120.200 -0.155 0.000 2.393 172 E HA 0.241 4.588 4.350 -0.004 0.000 0.265 172 E C -1.369 175.158 176.600 -0.121 0.000 0.941 172 E CA -0.740 55.596 56.400 -0.105 0.000 0.801 172 E CB 1.264 30.917 29.700 -0.078 0.000 1.313 172 E HN 0.266 nan 8.360 nan 0.000 0.435 173 D N 0.964 121.309 120.400 -0.091 0.000 2.368 173 D HA 0.028 4.665 4.640 -0.004 0.000 0.240 173 D C 0.184 176.452 176.300 -0.053 0.000 1.169 173 D CA 0.155 54.106 54.000 -0.080 0.000 0.906 173 D CB 0.234 40.995 40.800 -0.065 0.000 1.187 173 D HN 0.432 nan 8.370 nan 0.000 0.435 174 H N 1.486 120.489 119.070 -0.112 0.000 2.848 174 H HA 0.017 4.571 4.556 -0.004 0.000 0.341 174 H C -1.595 173.695 175.328 -0.062 0.000 1.060 174 H CA -1.175 54.819 56.048 -0.090 0.000 1.444 174 H CB 1.273 30.984 29.762 -0.085 0.000 1.446 174 H HN 0.072 nan 8.280 nan 0.000 0.583 175 P HA -0.135 nan 4.420 nan 0.000 0.216 175 P C 0.339 177.569 177.300 -0.116 0.000 1.153 175 P CA 1.301 64.236 63.100 -0.275 0.000 0.858 175 P CB 0.281 31.788 31.700 -0.322 0.000 0.789 176 D N -1.205 119.173 120.400 -0.036 0.000 2.325 176 D HA 0.189 4.826 4.640 -0.004 0.000 0.234 176 D C 0.492 176.900 176.300 0.180 0.000 1.122 176 D CA 0.025 54.105 54.000 0.133 0.000 0.850 176 D CB -0.602 40.312 40.800 0.190 0.000 0.921 176 D HN 0.097 nan 8.370 nan 0.000 0.513 177 A N 0.407 123.330 122.820 0.172 0.000 2.477 177 A HA 0.183 4.500 4.320 -0.004 0.000 0.246 177 A C 0.836 178.459 177.584 0.065 0.000 1.078 177 A CA -0.429 51.665 52.037 0.095 0.000 0.770 177 A CB 0.330 19.360 19.000 0.050 0.000 1.011 177 A HN -0.005 nan 8.150 nan 0.000 0.494 178 R N 2.827 123.369 120.500 0.070 0.000 3.688 178 R HA 0.052 4.389 4.340 -0.004 0.000 0.194 178 R C 1.101 177.466 176.300 0.109 0.000 1.677 178 R CA 0.024 56.178 56.100 0.090 0.000 1.351 178 R CB -1.087 29.280 30.300 0.112 0.000 1.338 178 R HN 0.704 nan 8.270 nan 0.000 0.731 179 L N 1.790 123.065 121.223 0.087 0.000 2.275 179 L HA -0.113 4.225 4.340 -0.004 0.000 0.215 179 L C 2.347 179.319 176.870 0.169 0.000 1.119 179 L CA 2.201 57.107 54.840 0.109 0.000 0.790 179 L CB -0.507 41.596 42.059 0.073 0.000 0.919 179 L HN 0.602 nan 8.230 nan 0.000 0.443 180 S N -1.581 114.195 115.700 0.126 0.000 2.368 180 S HA -0.180 4.287 4.470 -0.004 0.000 0.225 180 S C 1.564 176.242 174.600 0.131 0.000 1.030 180 S CA 1.257 59.522 58.200 0.108 0.000 0.999 180 S CB -0.692 62.549 63.200 0.069 0.000 0.844 180 S HN 0.482 nan 8.310 nan 0.000 0.459 181 D N 0.670 121.171 120.400 0.169 0.000 2.378 181 D HA 0.154 4.792 4.640 -0.004 0.000 0.227 181 D C -0.003 176.517 176.300 0.367 0.000 1.012 181 D CA 0.069 54.189 54.000 0.200 0.000 0.905 181 D CB -0.482 40.451 40.800 0.222 0.000 0.895 181 D HN 0.451 nan 8.370 nan 0.000 0.532 182 F N 1.587 121.629 119.950 0.153 0.000 2.502 182 F HA 0.191 4.716 4.527 -0.004 0.000 0.371 182 F C 0.181 176.015 175.800 0.058 0.000 1.083 182 F CA -0.786 57.286 58.000 0.120 0.000 1.174 182 F CB 0.042 39.070 39.000 0.047 0.000 1.096 182 F HN -0.210 nan 8.300 nan 0.000 0.545 183 I N 10.325 130.807 120.570 -0.146 0.000 2.442 183 I HA 0.184 4.352 4.170 -0.004 0.000 0.279 183 I C -1.534 174.185 176.117 -0.662 0.000 1.081 183 I CA -1.732 59.379 61.300 -0.315 0.000 1.197 183 I CB 1.156 39.177 38.000 0.034 0.000 1.394 183 I HN 0.458 nan 8.210 nan 0.000 0.488 184 P HA -0.106 nan 4.420 nan 0.000 0.215 184 P C 0.271 177.207 177.300 -0.606 0.000 1.157 184 P CA 1.065 63.467 63.100 -1.164 0.000 0.868 184 P CB 0.467 31.125 31.700 -1.737 0.000 0.788 185 A N -0.685 121.793 122.820 -0.569 0.000 2.500 185 A HA 0.579 4.896 4.320 -0.004 0.000 0.288 185 A C -1.613 175.864 177.584 -0.177 0.000 1.045 185 A CA -0.454 51.409 52.037 -0.291 0.000 0.830 185 A CB 0.439 19.290 19.000 -0.249 0.000 1.337 185 A HN 0.120 nan 8.150 nan 0.000 0.400 186 L N 2.805 124.016 121.223 -0.020 0.000 2.377 186 L HA 0.443 4.781 4.340 -0.004 0.000 0.270 186 L C -1.067 175.857 176.870 0.090 0.000 0.991 186 L CA -0.555 54.317 54.840 0.054 0.000 0.851 186 L CB 1.312 43.472 42.059 0.169 0.000 1.218 186 L HN 0.779 nan 8.230 nan 0.000 0.420 187 D N 2.377 122.803 120.400 0.044 0.000 2.402 187 D HA 0.034 4.672 4.640 -0.004 0.000 0.235 187 D C 1.358 177.687 176.300 0.047 0.000 1.226 187 D CA 0.139 54.168 54.000 0.047 0.000 0.918 187 D CB 1.332 42.150 40.800 0.029 0.000 1.043 187 D HN 0.626 nan 8.370 nan 0.000 0.506 188 S N 3.700 119.453 115.700 0.089 0.000 2.419 188 S HA -0.229 4.238 4.470 -0.004 0.000 0.235 188 S C 1.565 176.150 174.600 -0.026 0.000 1.019 188 S CA 0.819 59.044 58.200 0.041 0.000 0.982 188 S CB -0.143 63.136 63.200 0.132 0.000 0.789 188 S HN 0.480 nan 8.310 nan 0.000 0.490 189 K N 1.086 121.508 120.400 0.037 0.000 2.097 189 K HA 0.061 4.379 4.320 -0.004 0.000 0.206 189 K C 1.978 178.570 176.600 -0.013 0.000 1.049 189 K CA 1.448 57.754 56.287 0.031 0.000 0.933 189 K CB -0.484 32.059 32.500 0.071 0.000 0.717 189 K HN 0.435 nan 8.250 nan 0.000 0.442 190 L N 0.828 122.044 121.223 -0.013 0.000 2.313 190 L HA 0.002 4.340 4.340 -0.004 0.000 0.214 190 L C 0.916 177.757 176.870 -0.048 0.000 1.119 190 L CA -0.250 54.580 54.840 -0.017 0.000 0.809 190 L CB -0.213 41.845 42.059 -0.002 0.000 0.933 190 L HN 0.126 nan 8.230 nan 0.000 0.449 191 L N 1.869 123.039 121.223 -0.089 0.000 2.426 191 L HA 0.280 4.618 4.340 -0.004 0.000 0.271 191 L C -2.061 174.690 176.870 -0.198 0.000 1.169 191 L CA -1.458 53.307 54.840 -0.124 0.000 0.836 191 L CB 0.236 42.212 42.059 -0.138 0.000 1.112 191 L HN -0.205 nan 8.230 nan 0.000 0.465 192 P HA 0.137 nan 4.420 nan 0.000 0.282 192 P C -1.420 175.782 177.300 -0.164 0.000 1.259 192 P CA -0.620 62.408 63.100 -0.120 0.000 0.826 192 P CB 0.502 32.194 31.700 -0.014 0.000 1.064 193 W N 0.652 121.963 121.300 0.018 0.000 2.218 193 W HA 0.509 5.167 4.660 -0.003 0.000 0.326 193 W C 1.010 177.531 176.519 0.003 0.000 1.276 193 W CA 0.472 57.821 57.345 0.006 0.000 1.210 193 W CB 0.918 30.376 29.460 -0.002 0.000 1.143 193 W HN 0.438 nan 8.180 nan 0.000 0.563 194 G N 0.309 109.273 108.800 0.273 0.000 2.818 194 G HA2 0.589 4.547 3.960 -0.004 0.000 0.286 194 G HA3 0.589 4.547 3.960 -0.004 0.000 0.286 194 G C -0.972 174.003 174.900 0.124 0.000 1.364 194 G CA -1.066 44.126 45.100 0.153 0.000 0.938 194 G HN 0.473 nan 8.290 nan 0.000 0.490 195 K N -0.886 119.556 120.400 0.069 0.000 2.414 195 K HA 0.668 4.986 4.320 -0.004 0.000 0.272 195 K C 0.597 177.200 176.600 0.005 0.000 0.993 195 K CA 0.329 56.635 56.287 0.031 0.000 0.964 195 K CB 0.263 32.773 32.500 0.017 0.000 0.925 195 K HN 1.717 nan 8.250 nan 0.000 0.487 196 A N 1.446 124.248 122.820 -0.031 0.000 2.287 196 A HA 0.453 4.771 4.320 -0.004 0.000 0.273 196 A C 0.344 177.875 177.584 -0.088 0.000 1.091 196 A CA -0.004 51.970 52.037 -0.104 0.000 0.817 196 A CB 0.360 19.308 19.000 -0.086 0.000 1.069 196 A HN 0.836 nan 8.150 nan 0.000 0.492 197 D N 0.333 120.635 120.400 -0.163 0.000 2.146 197 D HA 0.167 4.805 4.640 -0.004 0.000 0.209 197 D C 1.467 177.729 176.300 -0.063 0.000 0.973 197 D CA 2.053 55.987 54.000 -0.109 0.000 0.860 197 D CB -0.962 39.745 40.800 -0.155 0.000 1.015 197 D HN 0.859 nan 8.370 nan 0.000 0.465 198 T N 0.004 114.526 114.554 -0.052 0.000 2.900 198 T HA 0.420 4.768 4.350 -0.004 0.000 0.307 198 T C 1.533 176.278 174.700 0.074 0.000 1.065 198 T CA 0.383 62.507 62.100 0.040 0.000 1.105 198 T CB 0.195 69.146 68.868 0.138 0.000 0.979 198 T HN 0.011 nan 8.240 nan 0.000 0.544 199 V N 1.211 121.159 119.914 0.056 0.000 2.626 199 V HA -0.126 3.992 4.120 -0.004 0.000 0.252 199 V C 2.464 178.575 176.094 0.028 0.000 1.067 199 V CA 2.340 64.662 62.300 0.037 0.000 1.081 199 V CB -0.798 31.039 31.823 0.023 0.000 0.686 199 V HN 0.852 nan 8.190 nan 0.000 0.468 200 Q N -0.283 119.530 119.800 0.022 0.000 2.187 200 Q HA 0.095 4.432 4.340 -0.004 0.000 0.199 200 Q C 0.973 176.845 176.000 -0.213 0.000 0.957 200 Q CA 1.069 56.794 55.803 -0.130 0.000 0.857 200 Q CB -0.180 28.410 28.738 -0.247 0.000 0.929 200 Q HN 0.815 nan 8.270 nan 0.000 0.453 201 F N -0.198 119.780 119.950 0.047 0.000 2.980 201 F HA 0.174 4.699 4.527 -0.003 0.000 0.299 201 F C 1.235 177.043 175.800 0.013 0.000 1.211 201 F CA -0.444 57.592 58.000 0.062 0.000 1.328 201 F CB 0.153 39.107 39.000 -0.077 0.000 1.154 201 F HN -0.096 nan 8.300 nan 0.000 0.528 202 V N 0.341 120.334 119.914 0.132 0.000 2.515 202 V HA -0.136 3.982 4.120 -0.004 0.000 0.250 202 V C 1.488 177.623 176.094 0.067 0.000 1.058 202 V CA 1.608 63.951 62.300 0.071 0.000 1.064 202 V CB -0.040 31.803 31.823 0.034 0.000 0.675 202 V HN 0.311 nan 8.190 nan 0.000 0.461 203 Q N 1.161 121.033 119.800 0.120 0.000 3.207 203 Q HA 0.609 4.946 4.340 -0.004 0.000 0.335 203 Q C -0.140 175.875 176.000 0.025 0.000 1.374 203 Q CA 0.615 56.479 55.803 0.102 0.000 1.023 203 Q CB 0.319 29.166 28.738 0.181 0.000 1.576 203 Q HN 0.668 nan 8.270 nan 0.000 0.515 204 A N 1.133 123.927 122.820 -0.044 0.000 2.586 204 A HA 0.676 4.994 4.320 -0.004 0.000 0.291 204 A C -1.314 176.191 177.584 -0.131 0.000 1.062 204 A CA -0.857 51.090 52.037 -0.150 0.000 0.666 204 A CB 1.150 20.051 19.000 -0.164 0.000 1.281 204 A HN 0.396 nan 8.150 nan 0.000 0.421 205 N N -0.027 118.552 118.700 -0.202 0.000 2.380 205 N HA 0.701 5.439 4.740 -0.004 0.000 0.290 205 N C -1.000 174.549 175.510 0.066 0.000 1.236 205 N CA -0.671 52.334 53.050 -0.075 0.000 0.780 205 N CB 1.996 40.432 38.487 -0.085 0.000 1.438 205 N HN 0.654 nan 8.380 nan 0.000 0.491 206 K N 0.625 121.155 120.400 0.217 0.000 2.426 206 K HA 0.451 4.769 4.320 -0.004 0.000 0.251 206 K C -1.439 175.253 176.600 0.152 0.000 0.941 206 K CA -0.614 55.737 56.287 0.106 0.000 0.808 206 K CB 1.215 33.535 32.500 -0.301 0.000 1.265 206 K HN 0.381 nan 8.250 nan 0.000 0.432 207 K N 3.223 123.612 120.400 -0.017 0.000 2.575 207 K HA 0.195 4.512 4.320 -0.004 0.000 0.236 207 K C -1.444 175.106 176.600 -0.083 0.000 0.976 207 K CA -0.577 55.615 56.287 -0.157 0.000 0.985 207 K CB 0.774 32.989 32.500 -0.475 0.000 1.198 207 K HN 0.416 nan 8.250 nan 0.000 0.464 208 W N 3.995 125.250 121.300 -0.075 0.000 2.308 208 W HA 0.053 4.711 4.660 -0.003 0.000 0.324 208 W C 1.003 177.465 176.519 -0.096 0.000 1.387 208 W CA -0.119 57.202 57.345 -0.041 0.000 1.250 208 W CB 0.406 29.827 29.460 -0.065 0.000 1.257 208 W HN 0.540 nan 8.180 nan 0.000 0.554 209 L N 2.400 123.658 121.223 0.058 0.000 2.425 209 L HA 0.335 4.673 4.340 -0.004 0.000 0.215 209 L C 0.917 177.757 176.870 -0.051 0.000 1.065 209 L CA 0.319 55.069 54.840 -0.149 0.000 0.842 209 L CB 0.076 41.769 42.059 -0.610 0.000 1.033 209 L HN 0.333 nan 8.230 nan 0.000 0.474 210 R N 0.416 120.954 120.500 0.064 0.000 2.604 210 R HA 0.332 4.670 4.340 -0.004 0.000 0.261 210 R C -1.651 174.777 176.300 0.213 0.000 1.080 210 R CA -0.607 55.545 56.100 0.087 0.000 0.917 210 R CB 2.098 32.412 30.300 0.023 0.000 1.252 210 R HN -0.197 nan 8.270 nan 0.000 0.456 211 K N 2.695 123.145 120.400 0.085 0.000 2.426 211 K HA 0.276 4.593 4.320 -0.004 0.000 0.254 211 K C -1.107 175.479 176.600 -0.023 0.000 0.936 211 K CA -0.756 55.569 56.287 0.063 0.000 0.801 211 K CB 1.328 33.711 32.500 -0.195 0.000 1.139 211 K HN 0.477 nan 8.250 nan 0.000 0.424 212 D N 2.889 123.298 120.400 0.015 0.000 2.363 212 D HA -0.013 4.624 4.640 -0.004 0.000 0.240 212 D C 1.146 177.437 176.300 -0.014 0.000 1.236 212 D CA -0.062 53.934 54.000 -0.007 0.000 0.927 212 D CB 0.747 41.572 40.800 0.043 0.000 1.150 212 D HN 0.561 nan 8.370 nan 0.000 0.458 213 I N 0.582 121.149 120.570 -0.006 0.000 2.676 213 I HA -0.206 3.962 4.170 -0.004 0.000 0.259 213 I C 0.863 176.988 176.117 0.013 0.000 1.194 213 I CA 0.806 62.103 61.300 -0.004 0.000 1.473 213 I CB 0.138 38.140 38.000 0.004 0.000 1.096 213 I HN 0.145 nan 8.210 nan 0.000 0.443 214 N N 0.958 119.683 118.700 0.043 0.000 2.398 214 N HA 0.129 4.866 4.740 -0.004 0.000 0.188 214 N C 1.192 176.747 175.510 0.074 0.000 1.122 214 N CA 0.932 54.029 53.050 0.079 0.000 0.866 214 N CB 0.680 39.249 38.487 0.136 0.000 0.970 214 N HN 0.483 nan 8.380 nan 0.000 0.462 215 G N -1.017 107.807 108.800 0.040 0.000 2.195 215 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.246 215 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.246 215 G C 0.559 175.535 174.900 0.126 0.000 0.984 215 G CA 0.044 45.161 45.100 0.028 0.000 0.633 215 G HN 0.625 nan 8.290 nan 0.000 0.525 216 G N -0.455 108.433 108.800 0.146 0.000 2.599 216 G HA2 0.763 4.721 3.960 -0.004 0.000 0.264 216 G HA3 0.763 4.721 3.960 -0.004 0.000 0.264 216 G C 0.530 175.584 174.900 0.256 0.000 1.200 216 G CA 0.697 45.907 45.100 0.184 0.000 0.896 216 G HN 1.634 nan 8.290 nan 0.000 0.536 217 G N -2.370 106.557 108.800 0.212 0.000 2.341 217 G HA2 0.516 4.473 3.960 -0.004 0.000 0.299 217 G HA3 0.516 4.473 3.960 -0.004 0.000 0.299 217 G C -1.873 172.903 174.900 -0.206 0.000 1.274 217 G CA -0.123 45.094 45.100 0.195 0.000 0.853 217 G HN 1.125 nan 8.290 nan 0.000 0.493 218 V N 0.129 119.918 119.914 -0.210 0.000 2.735 218 V HA 0.911 5.028 4.120 -0.004 0.000 0.310 218 V C -0.765 175.019 176.094 -0.517 0.000 1.061 218 V CA -0.239 61.696 62.300 -0.609 0.000 0.913 218 V CB 1.195 32.734 31.823 -0.472 0.000 1.005 218 V HN 1.281 nan 8.190 nan 0.000 0.428 219 W N 3.756 124.589 121.300 -0.778 0.000 3.059 219 W HA 0.793 5.451 4.660 -0.005 0.000 0.329 219 W C -2.569 173.593 176.519 -0.595 0.000 1.246 219 W CA -1.132 55.793 57.345 -0.701 0.000 1.190 219 W CB 0.746 29.636 29.460 -0.950 0.000 1.423 219 W HN 0.350 nan 8.180 nan 0.000 0.571 220 L N 2.919 124.117 121.223 -0.042 0.000 2.309 220 L HA 0.635 4.973 4.340 -0.004 0.000 0.282 220 L C -0.513 176.559 176.870 0.335 0.000 1.036 220 L CA -0.863 54.017 54.840 0.067 0.000 0.806 220 L CB 1.195 43.281 42.059 0.045 0.000 1.220 220 L HN 0.515 nan 8.230 nan 0.000 0.429 221 L N 3.560 124.992 121.223 0.349 0.000 2.313 221 L HA 0.825 5.163 4.340 -0.004 0.000 0.283 221 L C -0.400 176.600 176.870 0.217 0.000 1.013 221 L CA -0.330 54.672 54.840 0.269 0.000 0.816 221 L CB 1.401 43.555 42.059 0.158 0.000 1.236 221 L HN 0.669 nan 8.230 nan 0.000 0.419 222 A N 6.830 129.589 122.820 -0.102 0.000 2.256 222 A HA 0.673 4.991 4.320 -0.004 0.000 0.317 222 A C -0.563 176.827 177.584 -0.323 0.000 1.318 222 A CA -0.415 51.376 52.037 -0.411 0.000 0.894 222 A CB 0.030 18.231 19.000 -1.331 0.000 1.165 222 A HN 0.691 nan 8.150 nan 0.000 0.525 223 I N 3.821 124.277 120.570 -0.189 0.000 2.315 223 I HA 0.205 4.372 4.170 -0.004 0.000 0.291 223 I C -0.071 175.891 176.117 -0.258 0.000 1.006 223 I CA -0.307 60.808 61.300 -0.308 0.000 1.265 223 I CB 1.212 39.001 38.000 -0.351 0.000 1.387 223 I HN 0.559 nan 8.210 nan 0.000 0.475 224 L N 7.851 128.926 121.223 -0.246 0.000 2.472 224 L HA 0.256 4.594 4.340 -0.004 0.000 0.260 224 L C -1.965 174.830 176.870 -0.124 0.000 1.209 224 L CA -1.448 53.288 54.840 -0.173 0.000 0.817 224 L CB -0.086 41.900 42.059 -0.121 0.000 1.106 224 L HN 0.314 nan 8.230 nan 0.000 0.479 225 P HA -0.006 nan 4.420 nan 0.000 0.272 225 P C -0.615 176.611 177.300 -0.123 0.000 1.248 225 P CA -0.029 62.938 63.100 -0.221 0.000 0.799 225 P CB 0.094 31.548 31.700 -0.410 0.000 0.997 226 H N -3.700 115.381 119.070 0.018 0.000 2.655 226 H HA -0.227 4.327 4.556 -0.004 0.000 0.313 226 H C -0.137 175.217 175.328 0.043 0.000 1.141 226 H CA -0.408 55.650 56.048 0.017 0.000 1.138 226 H CB -1.951 27.810 29.762 -0.001 0.000 1.446 226 H HN 0.245 nan 8.280 nan 0.000 0.415 227 F N 1.806 121.746 119.950 -0.017 0.000 2.384 227 F HA 0.413 4.939 4.527 -0.002 0.000 0.338 227 F C 0.031 175.778 175.800 -0.088 0.000 1.103 227 F CA -0.748 57.211 58.000 -0.068 0.000 1.157 227 F CB 1.236 40.181 39.000 -0.091 0.000 1.167 227 F HN 0.164 nan 8.300 nan 0.000 0.529 228 D N 4.482 124.332 120.400 -0.917 0.000 2.354 228 D HA 0.087 4.725 4.640 -0.004 0.000 0.230 228 D C -0.083 175.607 176.300 -1.016 0.000 1.361 228 D CA -0.422 53.111 54.000 -0.777 0.000 0.992 228 D CB 0.414 40.975 40.800 -0.397 0.000 1.409 228 D HN 0.586 nan 8.370 nan 0.000 0.573 229 N N 3.493 121.528 118.700 -1.109 0.000 2.512 229 N HA -0.121 4.616 4.740 -0.004 0.000 0.183 229 N C 0.634 175.735 175.510 -0.681 0.000 1.073 229 N CA 0.829 53.365 53.050 -0.858 0.000 0.911 229 N CB -0.071 37.982 38.487 -0.723 0.000 0.964 229 N HN 0.626 nan 8.380 nan 0.000 0.447 230 K N -2.424 117.580 120.400 -0.660 0.000 3.658 230 K HA -0.261 4.056 4.320 -0.004 0.000 0.372 230 K C -0.667 175.464 176.600 -0.781 0.000 0.598 230 K CA 1.971 57.757 56.287 -0.836 0.000 1.635 230 K CB -1.311 30.407 32.500 -1.304 0.000 1.178 230 K HN 0.303 nan 8.250 nan 0.000 0.470 231 Y N 0.540 120.755 120.300 -0.142 0.000 2.662 231 Y HA 0.447 4.993 4.550 -0.006 0.000 0.335 231 Y C 0.836 176.702 175.900 -0.056 0.000 1.066 231 Y CA -1.297 56.745 58.100 -0.097 0.000 1.116 231 Y CB 0.701 39.114 38.460 -0.078 0.000 1.308 231 Y HN -0.061 nan 8.280 nan 0.000 0.502 235 Q N 7.410 127.096 119.800 -0.190 0.000 2.509 235 Q HA 0.297 4.634 4.340 -0.004 0.000 0.236 235 Q C -2.211 173.335 176.000 -0.755 0.000 1.073 235 Q CA -1.658 53.809 55.803 -0.559 0.000 0.867 235 Q CB 1.599 29.851 28.738 -0.809 0.000 1.181 235 Q HN 0.273 nan 8.270 nan 0.000 0.526 236 P HA -0.038 nan 4.420 nan 0.000 0.226 236 P C -1.485 175.452 177.300 -0.605 0.000 1.783 236 P CA 0.353 62.998 63.100 -0.759 0.000 0.980 236 P CB -0.638 30.920 31.700 -0.238 0.000 1.967 237 Y N -2.391 117.588 120.300 -0.536 0.000 2.774 237 Y HA 0.403 4.951 4.550 -0.003 0.000 0.346 237 Y C -1.133 174.677 175.900 -0.150 0.000 1.222 237 Y CA -1.527 56.321 58.100 -0.420 0.000 1.088 237 Y CB -0.008 38.121 38.460 -0.551 0.000 1.354 237 Y HN -0.229 nan 8.280 nan 0.000 0.455 238 N N 1.842 120.678 118.700 0.225 0.000 2.498 238 N HA 0.375 5.113 4.740 -0.004 0.000 0.287 238 N C -1.212 174.406 175.510 0.181 0.000 1.097 238 N CA -0.460 52.660 53.050 0.116 0.000 0.973 238 N CB 2.000 40.592 38.487 0.174 0.000 1.153 238 N HN 0.796 nan 8.380 nan 0.000 0.472 239 E N 0.881 121.115 120.200 0.056 0.000 2.343 239 E HA 0.268 4.615 4.350 -0.004 0.000 0.278 239 E C -1.572 175.045 176.600 0.028 0.000 0.910 239 E CA -0.609 55.845 56.400 0.090 0.000 0.757 239 E CB 1.898 31.740 29.700 0.238 0.000 1.218 239 E HN 0.688 nan 8.360 nan 0.000 0.435 240 E N 1.927 122.073 120.200 -0.090 0.000 2.429 240 E HA 0.838 5.185 4.350 -0.004 0.000 0.276 240 E C -0.759 175.365 176.600 -0.793 0.000 0.953 240 E CA -1.215 54.977 56.400 -0.345 0.000 0.787 240 E CB 2.235 31.935 29.700 -0.001 0.000 1.307 240 E HN 0.555 nan 8.360 nan 0.000 0.458 241 G N 0.087 107.916 108.800 -1.619 0.000 2.601 241 G HA2 0.419 4.377 3.960 -0.004 0.000 0.291 241 G HA3 0.419 4.377 3.960 -0.004 0.000 0.291 241 G C -2.433 171.674 174.900 -1.321 0.000 1.456 241 G CA -0.768 43.344 45.100 -1.646 0.000 0.804 241 G HN 0.426 nan 8.290 nan 0.000 0.499 242 Y N -0.041 119.932 120.300 -0.546 0.000 2.406 242 Y HA 0.547 5.095 4.550 -0.003 0.000 0.340 242 Y C -0.033 175.993 175.900 0.210 0.000 0.975 242 Y CA -1.061 57.020 58.100 -0.031 0.000 1.056 242 Y CB 2.022 40.543 38.460 0.102 0.000 1.210 242 Y HN 0.761 nan 8.280 nan 0.000 0.448 243 C N 8.026 127.418 119.300 0.153 0.000 2.373 243 C HA 0.379 4.837 4.460 -0.004 0.000 0.354 243 C C 0.918 175.943 174.990 0.059 0.000 1.249 243 C CA -0.357 58.764 59.018 0.172 0.000 1.784 243 C CB -1.486 26.396 27.740 0.237 0.000 2.408 243 C HN 1.085 nan 8.230 nan 0.000 0.542 244 L N 4.097 125.348 121.223 0.046 0.000 2.298 244 L HA 0.248 4.585 4.340 -0.004 0.000 0.209 244 L C 1.150 178.063 176.870 0.072 0.000 1.084 244 L CA 0.764 55.705 54.840 0.169 0.000 0.816 244 L CB -0.293 41.869 42.059 0.172 0.000 0.967 244 L HN 0.673 nan 8.230 nan 0.000 0.460 245 T N -1.311 113.180 114.554 -0.104 0.000 2.889 245 T HA 0.550 4.898 4.350 -0.004 0.000 0.315 245 T C -0.160 174.434 174.700 -0.177 0.000 1.291 245 T CA 0.038 62.092 62.100 -0.077 0.000 1.028 245 T CB 1.983 70.841 68.868 -0.017 0.000 1.235 245 T HN 0.434 nan 8.240 nan 0.000 0.491 246 G N 1.306 110.073 108.800 -0.054 0.000 2.569 246 G HA2 -0.014 3.944 3.960 -0.004 0.000 0.259 246 G HA3 -0.014 3.944 3.960 -0.004 0.000 0.259 246 G C -0.943 174.012 174.900 0.092 0.000 1.263 246 G CA 0.921 46.021 45.100 -0.000 0.000 0.928 246 G HN 1.776 nan 8.290 nan 0.000 0.572 247 Y N -2.894 117.408 120.300 0.003 0.000 2.670 247 Y HA 0.690 5.237 4.550 -0.005 0.000 0.334 247 Y C -0.457 175.553 175.900 0.185 0.000 1.185 247 Y CA -0.971 57.166 58.100 0.063 0.000 1.053 247 Y CB 1.225 39.678 38.460 -0.012 0.000 1.298 247 Y HN 1.472 nan 8.280 nan 0.000 0.459 248 C N 2.983 122.414 119.300 0.218 0.000 2.817 248 C HA 0.408 4.866 4.460 -0.004 0.000 0.385 248 C C -1.638 173.397 174.990 0.074 0.000 1.050 248 C CA -0.586 58.449 59.018 0.029 0.000 1.245 248 C CB 0.067 27.783 27.740 -0.040 0.000 1.706 248 C HN 0.850 nan 8.230 nan 0.000 0.488 249 D N 3.135 123.612 120.400 0.129 0.000 2.348 249 D HA 0.315 4.953 4.640 -0.004 0.000 0.253 249 D C -0.233 175.979 176.300 -0.146 0.000 1.161 249 D CA 0.440 54.467 54.000 0.044 0.000 0.876 249 D CB 2.020 42.880 40.800 0.101 0.000 1.160 249 D HN 0.459 nan 8.370 nan 0.000 0.459 250 V N 2.927 122.692 119.914 -0.247 0.000 2.340 250 V HA 0.573 4.691 4.120 -0.004 0.000 0.277 250 V C 0.574 176.569 176.094 -0.166 0.000 1.017 250 V CA 0.730 62.758 62.300 -0.454 0.000 0.820 250 V CB 0.310 31.597 31.823 -0.895 0.000 1.028 250 V HN 0.835 nan 8.190 nan 0.000 0.436 251 G N 6.297 115.029 108.800 -0.113 0.000 2.514 251 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.265 251 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.265 251 G C 0.316 175.241 174.900 0.042 0.000 1.150 251 G CA 0.700 45.797 45.100 -0.005 0.000 0.959 251 G HN 1.385 nan 8.290 nan 0.000 0.556 252 D N -0.284 120.182 120.400 0.110 0.000 2.340 252 D HA 0.288 4.925 4.640 -0.004 0.000 0.217 252 D C 0.458 176.843 176.300 0.142 0.000 1.081 252 D CA 0.165 54.226 54.000 0.102 0.000 0.842 252 D CB 0.004 40.863 40.800 0.099 0.000 0.934 252 D HN 0.514 nan 8.370 nan 0.000 0.511 253 Y N 1.366 121.703 120.300 0.063 0.000 2.342 253 Y HA 0.414 4.961 4.550 -0.005 0.000 0.334 253 Y C -0.156 175.713 175.900 -0.053 0.000 1.067 253 Y CA -1.386 56.756 58.100 0.069 0.000 1.128 253 Y CB 1.122 39.717 38.460 0.226 0.000 1.200 253 Y HN -0.219 nan 8.280 nan 0.000 0.464 254 R N 7.473 127.724 120.500 -0.415 0.000 2.246 254 R HA 0.468 4.806 4.340 -0.004 0.000 0.332 254 R C -1.558 174.501 176.300 -0.402 0.000 0.974 254 R CA -0.385 55.542 56.100 -0.288 0.000 0.837 254 R CB 0.212 30.337 30.300 -0.293 0.000 1.145 254 R HN 0.799 nan 8.270 nan 0.000 0.467 255 I N 6.603 127.108 120.570 -0.109 0.000 2.352 255 I HA 0.173 4.341 4.170 -0.004 0.000 0.290 255 I C 0.422 176.490 176.117 -0.081 0.000 1.036 255 I CA -0.517 60.739 61.300 -0.074 0.000 1.336 255 I CB 1.118 39.140 38.000 0.035 0.000 1.407 255 I HN 0.457 nan 8.210 nan 0.000 0.497 256 V N 2.926 122.646 119.914 -0.324 0.000 3.145 256 V HA 0.487 4.605 4.120 -0.004 0.000 0.311 256 V C 0.026 176.165 176.094 0.074 0.000 1.238 256 V CA -1.355 60.900 62.300 -0.074 0.000 1.066 256 V CB 1.463 33.221 31.823 -0.109 0.000 1.144 256 V HN 0.705 nan 8.190 nan 0.000 0.465 257 K N 0.581 121.034 120.400 0.087 0.000 2.530 257 K HA -0.046 4.271 4.320 -0.004 0.000 0.280 257 K C 0.014 176.699 176.600 0.141 0.000 1.004 257 K CA 1.393 57.738 56.287 0.097 0.000 1.071 257 K CB -0.348 32.211 32.500 0.097 0.000 0.876 257 K HN 0.932 nan 8.250 nan 0.000 0.487 258 D N 1.066 121.453 120.400 -0.022 0.000 3.077 258 D HA -0.184 4.454 4.640 -0.004 0.000 0.212 258 D C -0.581 175.544 176.300 -0.291 0.000 1.125 258 D CA 0.978 54.858 54.000 -0.200 0.000 0.970 258 D CB -1.269 39.587 40.800 0.094 0.000 1.110 258 D HN 0.643 nan 8.370 nan 0.000 0.419 259 H N -0.681 118.248 119.070 -0.235 0.000 2.481 259 H HA 0.429 4.983 4.556 -0.004 0.000 0.339 259 H C -0.341 174.932 175.328 -0.093 0.000 1.131 259 H CA -0.190 55.842 56.048 -0.026 0.000 1.301 259 H CB 1.452 31.327 29.762 0.190 0.000 1.476 259 H HN 0.115 nan 8.280 nan 0.000 0.529 260 Y N 2.570 122.794 120.300 -0.127 0.000 2.570 260 Y HA 0.360 4.907 4.550 -0.004 0.000 0.345 260 Y C -1.528 174.361 175.900 -0.018 0.000 1.014 260 Y CA -1.074 56.923 58.100 -0.172 0.000 1.063 260 Y CB 1.502 39.786 38.460 -0.294 0.000 1.272 260 Y HN 0.750 nan 8.280 nan 0.000 0.477 261 W N 4.211 124.987 121.300 -0.873 0.000 3.031 261 W HA 0.668 5.327 4.660 -0.002 0.000 0.337 261 W C -2.624 173.545 176.519 -0.584 0.000 1.187 261 W CA -1.742 55.344 57.345 -0.432 0.000 1.166 261 W CB 0.893 30.413 29.460 0.099 0.000 1.437 261 W HN 0.607 nan 8.180 nan 0.000 0.551 262 Y N 2.013 122.347 120.300 0.056 0.000 2.362 262 Y HA 0.588 5.136 4.550 -0.004 0.000 0.326 262 Y C -1.521 174.498 175.900 0.199 0.000 1.083 262 Y CA -1.710 56.451 58.100 0.102 0.000 1.073 262 Y CB 1.370 39.972 38.460 0.237 0.000 1.211 262 Y HN 0.821 nan 8.280 nan 0.000 0.433 263 C N 9.396 128.498 119.300 -0.330 0.000 2.335 263 C HA 0.489 4.947 4.460 -0.004 0.000 0.318 263 C C -2.256 172.435 174.990 -0.498 0.000 1.150 263 C CA -1.446 57.405 59.018 -0.278 0.000 1.466 263 C CB 0.349 28.066 27.740 -0.040 0.000 2.024 263 C HN 0.597 nan 8.230 nan 0.000 0.429 264 P HA 0.170 nan 4.420 nan 0.000 0.275 264 P C -0.134 177.084 177.300 -0.137 0.000 1.266 264 P CA 0.081 63.028 63.100 -0.255 0.000 0.793 264 P CB 0.469 32.231 31.700 0.104 0.000 1.074 265 S N 0.049 115.719 115.700 -0.050 0.000 2.563 265 S HA 0.048 4.515 4.470 -0.004 0.000 0.294 265 S C 0.034 174.551 174.600 -0.137 0.000 1.279 265 S CA 0.391 58.458 58.200 -0.221 0.000 1.069 265 S CB -1.269 61.869 63.200 -0.103 0.000 0.828 265 S HN 0.429 nan 8.310 nan 0.000 0.497 266 F N 0.046 119.951 119.950 -0.076 0.000 2.965 266 F HA -0.221 4.303 4.527 -0.005 0.000 0.287 266 F C 0.777 176.528 175.800 -0.081 0.000 0.790 266 F CA 0.089 58.044 58.000 -0.075 0.000 1.279 266 F CB -2.662 36.323 39.000 -0.024 0.000 1.409 266 F HN 0.402 nan 8.300 nan 0.000 0.446 267 S N -0.416 115.269 115.700 -0.025 0.000 2.603 267 S HA 0.539 5.007 4.470 -0.004 0.000 0.268 267 S C 0.726 175.345 174.600 0.032 0.000 1.317 267 S CA -0.240 57.972 58.200 0.019 0.000 1.012 267 S CB 1.249 64.452 63.200 0.004 0.000 0.926 267 S HN 0.221 nan 8.310 nan 0.000 0.539 268 T N 3.676 118.299 114.554 0.115 0.000 3.053 268 T HA 0.290 4.638 4.350 -0.004 0.000 0.363 268 T C -0.404 174.351 174.700 0.092 0.000 1.239 268 T CA -0.568 61.598 62.100 0.110 0.000 1.071 268 T CB 0.002 68.952 68.868 0.136 0.000 1.089 268 T HN 0.253 nan 8.240 nan 0.000 0.527 269 L N 4.997 126.224 121.223 0.007 0.000 2.360 269 L HA 0.330 4.668 4.340 -0.004 0.000 0.276 269 L C -1.836 174.981 176.870 -0.089 0.000 1.121 269 L CA -1.875 52.887 54.840 -0.130 0.000 0.845 269 L CB 0.168 42.249 42.059 0.038 0.000 1.143 269 L HN 0.271 nan 8.230 nan 0.000 0.452 270 P HA 0.104 nan 4.420 nan 0.000 0.275 270 P C -0.149 177.106 177.300 -0.075 0.000 1.270 270 P CA -0.628 62.397 63.100 -0.125 0.000 0.791 270 P CB 0.450 32.051 31.700 -0.165 0.000 1.089 271 R N 0.674 121.139 120.500 -0.058 0.000 2.623 271 R HA 0.036 4.374 4.340 -0.004 0.000 0.271 271 R C -0.621 175.622 176.300 -0.095 0.000 1.043 271 R CA 0.166 56.238 56.100 -0.046 0.000 1.083 271 R CB -0.170 30.073 30.300 -0.095 0.000 0.974 271 R HN 0.519 nan 8.270 nan 0.000 0.436 272 H N 3.897 122.869 119.070 -0.163 0.000 2.504 272 H HA 0.421 4.975 4.556 -0.004 0.000 0.322 272 H C -0.449 174.807 175.328 -0.120 0.000 1.055 272 H CA -0.264 55.724 56.048 -0.100 0.000 1.231 272 H CB 1.027 30.809 29.762 0.033 0.000 1.417 272 H HN 0.418 nan 8.280 nan 0.000 0.472 273 I N 2.020 122.612 120.570 0.037 0.000 2.619 273 I HA 0.423 4.591 4.170 -0.004 0.000 0.292 273 I C -0.482 175.664 176.117 0.047 0.000 1.100 273 I CA -0.571 60.739 61.300 0.017 0.000 1.043 273 I CB 2.538 40.529 38.000 -0.015 0.000 1.239 273 I HN 0.490 nan 8.210 nan 0.000 0.420 274 T N 2.378 116.940 114.554 0.012 0.000 3.578 274 T HA 0.209 4.557 4.350 -0.004 0.000 0.343 274 T C -0.426 174.210 174.700 -0.107 0.000 1.126 274 T CA -0.519 61.413 62.100 -0.280 0.000 1.092 274 T CB 1.024 69.553 68.868 -0.564 0.000 1.160 274 T HN 0.579 nan 8.240 nan 0.000 0.469 275 D N 2.520 122.926 120.400 0.010 0.000 2.289 275 D HA 0.053 4.691 4.640 -0.004 0.000 0.207 275 D C 1.124 177.437 176.300 0.020 0.000 0.966 275 D CA 0.722 54.807 54.000 0.142 0.000 0.868 275 D CB 0.418 41.366 40.800 0.246 0.000 0.943 275 D HN 0.590 nan 8.370 nan 0.000 0.514 276 D N -0.415 119.956 120.400 -0.049 0.000 2.324 276 D HA 0.227 4.864 4.640 -0.004 0.000 0.212 276 D C 1.427 177.643 176.300 -0.140 0.000 0.984 276 D CA 1.040 55.011 54.000 -0.048 0.000 0.885 276 D CB 0.601 41.471 40.800 0.118 0.000 0.996 276 D HN 0.211 nan 8.370 nan 0.000 0.505 277 G N -0.516 108.149 108.800 -0.226 0.000 2.660 277 G HA2 0.333 4.291 3.960 -0.004 0.000 0.247 277 G HA3 0.333 4.291 3.960 -0.004 0.000 0.247 277 G C 0.111 174.933 174.900 -0.129 0.000 1.328 277 G CA -0.345 44.655 45.100 -0.168 0.000 0.884 277 G HN 0.757 nan 8.290 nan 0.000 0.531 278 G N -2.156 106.592 108.800 -0.087 0.000 2.328 278 G HA2 0.671 4.628 3.960 -0.004 0.000 0.295 278 G HA3 0.671 4.628 3.960 -0.004 0.000 0.295 278 G C -1.950 172.778 174.900 -0.288 0.000 1.413 278 G CA 0.287 45.257 45.100 -0.217 0.000 0.817 278 G HN 1.951 nan 8.290 nan 0.000 0.546 279 L N -0.194 120.714 121.223 -0.525 0.000 2.341 279 L HA 0.951 5.288 4.340 -0.004 0.000 0.278 279 L C -1.562 174.958 176.870 -0.583 0.000 1.005 279 L CA -1.224 53.444 54.840 -0.286 0.000 0.818 279 L CB 1.124 43.138 42.059 -0.075 0.000 1.259 279 L HN 0.424 nan 8.230 nan 0.000 0.418 280 F N 4.715 124.735 119.950 0.116 0.000 2.574 280 F HA 0.376 4.900 4.527 -0.004 0.000 0.313 280 F C -0.739 175.100 175.800 0.066 0.000 1.130 280 F CA -0.539 57.558 58.000 0.161 0.000 0.936 280 F CB 1.652 40.799 39.000 0.244 0.000 1.219 280 F HN 0.349 nan 8.300 nan 0.000 0.445 281 F N 4.234 124.196 119.950 0.019 0.000 2.424 281 F HA 0.710 5.234 4.527 -0.004 0.000 0.356 281 F C -0.947 174.658 175.800 -0.324 0.000 1.110 281 F CA -0.528 57.293 58.000 -0.299 0.000 1.161 281 F CB 0.517 39.218 39.000 -0.498 0.000 1.115 281 F HN 0.172 nan 8.300 nan 0.000 0.507 282 V N 6.886 126.160 119.914 -1.066 0.000 2.789 282 V HA 0.574 4.691 4.120 -0.004 0.000 0.311 282 V C -0.822 174.370 176.094 -1.504 0.000 1.073 282 V CA -1.011 60.655 62.300 -1.056 0.000 0.921 282 V CB 2.127 33.454 31.823 -0.826 0.000 1.009 282 V HN 0.749 nan 8.190 nan 0.000 0.426 283 R N 2.441 122.323 120.500 -1.030 0.000 2.514 283 R HA 0.805 5.143 4.340 -0.004 0.000 0.296 283 R C -2.180 173.798 176.300 -0.536 0.000 1.012 283 R CA -0.284 55.324 56.100 -0.821 0.000 0.897 283 R CB 2.076 32.100 30.300 -0.461 0.000 1.184 283 R HN 0.554 nan 8.270 nan 0.000 0.440 284 V N 3.795 123.387 119.914 -0.536 0.000 2.709 284 V HA 0.223 4.341 4.120 -0.004 0.000 0.308 284 V C -0.338 175.720 176.094 -0.059 0.000 1.062 284 V CA -0.745 61.422 62.300 -0.223 0.000 0.901 284 V CB 2.003 33.688 31.823 -0.230 0.000 1.003 284 V HN 0.921 nan 8.190 nan 0.000 0.425 285 D N 2.813 123.261 120.400 0.079 0.000 2.460 285 D HA 0.148 4.786 4.640 -0.004 0.000 0.229 285 D C 0.294 176.767 176.300 0.288 0.000 1.170 285 D CA -0.171 53.949 54.000 0.200 0.000 0.827 285 D CB 0.400 41.368 40.800 0.279 0.000 0.973 285 D HN 0.510 nan 8.370 nan 0.000 0.496 286 R N -0.152 120.364 120.500 0.026 0.000 2.643 286 R HA 0.232 4.570 4.340 -0.004 0.000 0.269 286 R C -1.780 174.404 176.300 -0.193 0.000 1.037 286 R CA -0.708 55.282 56.100 -0.184 0.000 0.894 286 R CB 1.411 31.212 30.300 -0.833 0.000 1.238 286 R HN -0.147 nan 8.270 nan 0.000 0.459 287 D N 3.813 124.126 120.400 -0.146 0.000 2.338 287 D HA 0.105 4.743 4.640 -0.004 0.000 0.255 287 D C 0.504 176.696 176.300 -0.181 0.000 1.237 287 D CA -0.008 53.938 54.000 -0.090 0.000 0.883 287 D CB 0.879 41.652 40.800 -0.045 0.000 1.087 287 D HN 0.499 nan 8.370 nan 0.000 0.485 288 L N 2.963 124.083 121.223 -0.171 0.000 2.653 288 L HA 0.044 4.381 4.340 -0.004 0.000 0.232 288 L C 1.922 178.726 176.870 -0.110 0.000 1.169 288 L CA -0.047 54.674 54.840 -0.199 0.000 0.951 288 L CB -0.292 41.615 42.059 -0.253 0.000 1.181 288 L HN 0.343 nan 8.230 nan 0.000 0.460 289 S N -1.687 113.964 115.700 -0.082 0.000 2.446 289 S HA 0.020 4.487 4.470 -0.004 0.000 0.225 289 S C 1.017 175.587 174.600 -0.050 0.000 1.016 289 S CA -0.059 58.106 58.200 -0.059 0.000 0.943 289 S CB 0.067 63.233 63.200 -0.058 0.000 0.786 289 S HN 0.140 nan 8.310 nan 0.000 0.508 290 K N 2.021 122.388 120.400 -0.055 0.000 2.276 290 K HA 0.387 4.704 4.320 -0.004 0.000 0.259 290 K C -0.403 176.180 176.600 -0.028 0.000 1.001 290 K CA -0.299 55.965 56.287 -0.038 0.000 0.927 290 K CB 0.326 32.803 32.500 -0.039 0.000 0.969 290 K HN 0.082 nan 8.250 nan 0.000 0.490 291 V N 2.115 122.020 119.914 -0.014 0.000 2.655 291 V HA 0.181 4.299 4.120 -0.004 0.000 0.300 291 V C 0.779 176.875 176.094 0.003 0.000 1.044 291 V CA 0.848 63.145 62.300 -0.005 0.000 1.095 291 V CB 0.376 32.199 31.823 -0.000 0.000 0.952 291 V HN 0.879 nan 8.190 nan 0.000 0.485 292 A N 3.242 126.067 122.820 0.009 0.000 2.872 292 A HA -0.194 4.124 4.320 -0.004 0.000 0.273 292 A C 1.407 179.008 177.584 0.027 0.000 1.442 292 A CA 1.252 53.302 52.037 0.022 0.000 0.801 292 A CB -2.173 16.843 19.000 0.027 0.000 1.031 292 A HN 1.416 nan 8.150 nan 0.000 0.582 293 T N -3.911 110.651 114.554 0.013 0.000 3.037 293 T HA 0.457 4.805 4.350 -0.004 0.000 0.252 293 T C 0.447 175.207 174.700 0.099 0.000 1.073 293 T CA 0.736 62.840 62.100 0.006 0.000 1.091 293 T CB 0.336 69.152 68.868 -0.086 0.000 0.935 293 T HN 1.086 nan 8.240 nan 0.000 0.488 294 V N 2.388 122.360 119.914 0.096 0.000 2.419 294 V HA 0.462 4.579 4.120 -0.004 0.000 0.287 294 V C -0.874 175.276 176.094 0.093 0.000 1.017 294 V CA -0.941 61.449 62.300 0.150 0.000 0.844 294 V CB 1.581 33.504 31.823 0.167 0.000 1.011 294 V HN 0.369 nan 8.190 nan 0.000 0.429 295 L N 3.460 124.732 121.223 0.082 0.000 2.276 295 L HA 0.483 4.820 4.340 -0.004 0.000 0.286 295 L C 0.603 177.519 176.870 0.077 0.000 1.024 295 L CA -0.123 54.752 54.840 0.059 0.000 0.826 295 L CB 1.543 43.627 42.059 0.040 0.000 1.211 295 L HN 0.531 nan 8.230 nan 0.000 0.422 296 S N 2.243 117.978 115.700 0.059 0.000 2.533 296 S HA 0.211 4.679 4.470 -0.004 0.000 0.282 296 S C -0.747 173.904 174.600 0.084 0.000 1.304 296 S CA 0.072 58.313 58.200 0.068 0.000 1.063 296 S CB 0.212 63.405 63.200 -0.012 0.000 0.881 296 S HN 0.368 nan 8.310 nan 0.000 0.493 297 Y N 1.528 121.814 120.300 -0.024 0.000 2.406 297 Y HA 0.564 5.114 4.550 -0.001 0.000 0.340 297 Y C -0.730 175.172 175.900 0.003 0.000 0.975 297 Y CA -1.256 56.826 58.100 -0.030 0.000 1.056 297 Y CB 1.304 39.768 38.460 0.006 0.000 1.210 297 Y HN 0.625 nan 8.280 nan 0.000 0.448 298 A N 7.957 130.537 122.820 -0.399 0.000 3.156 298 A HA 0.476 4.794 4.320 -0.004 0.000 0.311 298 A C -2.968 174.384 177.584 -0.387 0.000 1.129 298 A CA -1.169 50.675 52.037 -0.322 0.000 0.809 298 A CB -0.184 18.756 19.000 -0.100 0.000 1.257 298 A HN 0.503 nan 8.150 nan 0.000 0.491 299 P HA 0.328 nan 4.420 nan 0.000 0.275 299 P C -0.531 176.668 177.300 -0.168 0.000 1.228 299 P CA 0.099 62.993 63.100 -0.343 0.000 0.786 299 P CB 0.985 32.470 31.700 -0.358 0.000 0.927 300 Q N 1.077 120.818 119.800 -0.099 0.000 2.448 300 Q HA 0.451 4.788 4.340 -0.004 0.000 0.192 300 Q C -0.195 175.782 176.000 -0.040 0.000 1.001 300 Q CA -0.314 55.453 55.803 -0.060 0.000 1.018 300 Q CB 0.860 29.571 28.738 -0.045 0.000 1.290 300 Q HN 0.493 nan 8.270 nan 0.000 0.517 301 D N 0.000 120.384 120.400 -0.026 0.000 6.856 301 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 301 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 301 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 301 D HN 0.000 nan 8.370 nan 0.000 0.683