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 2ok6_1_B DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPVGGT 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.608 176.600 0.014 0.000 1.382 74 E CA 0.000 56.406 56.400 0.010 0.000 0.976 74 E CB 0.000 29.704 29.700 0.007 0.000 0.812 75 V N 2.024 121.950 119.914 0.020 0.000 2.623 75 V HA 0.291 4.414 4.120 0.005 0.000 0.304 75 V C -0.871 175.245 176.094 0.037 0.000 1.054 75 V CA -0.799 61.516 62.300 0.025 0.000 0.882 75 V CB 1.771 33.610 31.823 0.026 0.000 1.002 75 V HN 0.565 nan 8.190 nan 0.000 0.424 76 L N 5.722 126.967 121.223 0.038 0.000 2.410 76 L HA 0.657 5.001 4.340 0.005 0.000 0.273 76 L C 0.451 177.365 176.870 0.073 0.000 1.144 76 L CA 0.997 55.868 54.840 0.052 0.000 0.863 76 L CB 1.025 43.108 42.059 0.041 0.000 1.140 76 L HN 0.949 nan 8.230 nan 0.000 0.463 77 T N 1.879 116.510 114.554 0.129 0.000 2.893 77 T HA 0.886 5.239 4.350 0.005 0.000 0.291 77 T C 0.045 174.866 174.700 0.203 0.000 1.028 77 T CA -0.261 61.931 62.100 0.153 0.000 0.995 77 T CB 1.561 70.554 68.868 0.207 0.000 1.051 77 T HN 0.782 nan 8.240 nan 0.000 0.470 78 G N -0.823 108.003 108.800 0.043 0.000 2.971 78 G HA2 0.606 4.569 3.960 0.005 0.000 0.235 78 G HA3 0.606 4.569 3.960 0.005 0.000 0.235 78 G C 0.857 175.577 174.900 -0.300 0.000 1.351 78 G CA -0.549 44.553 45.100 0.004 0.000 1.039 78 G HN 1.992 nan 8.290 nan 0.000 0.563 79 G N -1.610 107.087 108.800 -0.173 0.000 2.143 79 G HA2 -0.217 3.746 3.960 0.005 0.000 0.249 79 G HA3 -0.217 3.746 3.960 0.005 0.000 0.249 79 G C 0.327 175.088 174.900 -0.233 0.000 0.981 79 G CA 0.490 45.472 45.100 -0.196 0.000 0.665 79 G HN 0.791 nan 8.290 nan 0.000 0.528 80 H N 0.498 119.585 119.070 0.029 0.000 2.505 80 H HA 0.554 5.114 4.556 0.005 0.000 0.351 80 H C 0.505 175.849 175.328 0.026 0.000 1.151 80 H CA 0.404 56.466 56.048 0.023 0.000 1.339 80 H CB 1.421 31.194 29.762 0.018 0.000 1.483 80 H HN 0.217 nan 8.280 nan 0.000 0.558 81 S N 0.674 116.463 115.700 0.149 0.000 2.652 81 S HA 0.151 4.624 4.470 0.005 0.000 0.270 81 S C 0.355 174.995 174.600 0.067 0.000 1.243 81 S CA -0.906 57.348 58.200 0.089 0.000 0.999 81 S CB 1.298 64.533 63.200 0.059 0.000 0.973 81 S HN 0.302 nan 8.310 nan 0.000 0.544 82 V N 3.018 122.955 119.914 0.037 0.000 2.720 82 V HA -0.040 4.084 4.120 0.005 0.000 0.307 82 V C 1.668 177.749 176.094 -0.020 0.000 1.071 82 V CA 0.792 63.089 62.300 -0.005 0.000 1.199 82 V CB 0.704 32.513 31.823 -0.022 0.000 0.900 82 V HN 1.141 nan 8.190 nan 0.000 0.494 83 S N 3.336 119.012 115.700 -0.041 0.000 2.436 83 S HA 0.136 4.609 4.470 0.005 0.000 0.228 83 S C 0.843 175.413 174.600 -0.049 0.000 1.014 83 S CA 0.438 58.613 58.200 -0.041 0.000 0.950 83 S CB 0.030 63.200 63.200 -0.051 0.000 0.784 83 S HN 1.105 nan 8.310 nan 0.000 0.504 84 A N 2.964 125.745 122.820 -0.066 0.000 2.312 84 A HA 0.751 5.074 4.320 0.005 0.000 0.328 84 A C -2.502 175.037 177.584 -0.074 0.000 1.158 84 A CA -2.221 49.773 52.037 -0.073 0.000 0.821 84 A CB 0.497 19.442 19.000 -0.091 0.000 1.170 84 A HN 0.342 nan 8.150 nan 0.000 0.490 85 P HA 0.109 nan 4.420 nan 0.000 0.274 85 P C 0.154 177.392 177.300 -0.104 0.000 1.246 85 P CA -0.075 62.982 63.100 -0.071 0.000 0.795 85 P CB 0.627 32.298 31.700 -0.049 0.000 1.006 86 Q N 0.509 120.214 119.800 -0.158 0.000 2.135 86 Q HA -0.199 4.144 4.340 0.005 0.000 0.204 86 Q C 1.791 177.706 176.000 -0.141 0.000 0.981 86 Q CA 1.580 57.180 55.803 -0.339 0.000 0.856 86 Q CB -0.155 28.268 28.738 -0.526 0.000 0.902 86 Q HN 0.610 nan 8.270 nan 0.000 0.425 87 E N 0.348 120.538 120.200 -0.015 0.000 2.409 87 E HA -0.161 4.192 4.350 0.005 0.000 0.198 87 E C 0.633 177.349 176.600 0.192 0.000 1.024 87 E CA 0.841 57.309 56.400 0.112 0.000 0.861 87 E CB -0.118 29.632 29.700 0.084 0.000 0.788 87 E HN 0.302 nan 8.360 nan 0.000 0.521 88 N N 0.565 119.298 118.700 0.056 0.000 2.299 88 N HA 0.067 4.810 4.740 0.005 0.000 0.187 88 N C -0.052 175.504 175.510 0.077 0.000 1.099 88 N CA 0.104 53.117 53.050 -0.061 0.000 0.867 88 N CB 0.338 38.721 38.487 -0.174 0.000 0.974 88 N HN 0.148 nan 8.380 nan 0.000 0.477 89 R N 0.743 121.319 120.500 0.128 0.000 2.428 89 R HA 0.541 4.885 4.340 0.005 0.000 0.294 89 R C 0.115 176.432 176.300 0.028 0.000 1.000 89 R CA -0.480 55.620 56.100 -0.000 0.000 0.960 89 R CB 1.535 31.756 30.300 -0.131 0.000 1.076 89 R HN 0.107 nan 8.270 nan 0.000 0.475 90 I N -1.731 118.712 120.570 -0.211 0.000 3.042 90 I HA 0.507 4.681 4.170 0.005 0.000 0.310 90 I C -1.395 174.411 176.117 -0.517 0.000 1.117 90 I CA -1.329 59.804 61.300 -0.279 0.000 1.003 90 I CB 2.109 39.954 38.000 -0.257 0.000 1.228 90 I HN 0.450 nan 8.210 nan 0.000 0.443 91 Y N 2.959 123.269 120.300 0.016 0.000 2.332 91 Y HA 0.580 5.133 4.550 0.005 0.000 0.326 91 Y C -0.515 175.395 175.900 0.016 0.000 0.978 91 Y CA -0.938 57.180 58.100 0.029 0.000 1.205 91 Y CB 2.151 40.617 38.460 0.011 0.000 1.131 91 Y HN 0.269 nan 8.280 nan 0.000 0.462 92 V N 5.218 125.231 119.914 0.165 0.000 2.333 92 V HA 0.227 4.350 4.120 0.005 0.000 0.274 92 V C -0.037 176.077 176.094 0.035 0.000 1.028 92 V CA -0.714 61.646 62.300 0.100 0.000 0.851 92 V CB 1.098 33.014 31.823 0.155 0.000 1.000 92 V HN 0.700 nan 8.190 nan 0.000 0.456 93 M N 4.896 124.484 119.600 -0.020 0.000 2.135 93 M HA 0.337 4.820 4.480 0.005 0.000 0.345 93 M C -0.392 175.822 176.300 -0.143 0.000 1.340 93 M CA -0.168 55.080 55.300 -0.087 0.000 1.162 93 M CB 0.123 32.668 32.600 -0.092 0.000 1.570 93 M HN 0.575 nan 8.290 nan 0.000 0.454 94 D N 2.379 122.653 120.400 -0.210 0.000 2.380 94 D HA 0.178 4.822 4.640 0.005 0.000 0.230 94 D C 0.832 177.029 176.300 -0.171 0.000 1.154 94 D CA 0.157 54.031 54.000 -0.209 0.000 0.859 94 D CB 1.042 41.636 40.800 -0.344 0.000 1.045 94 D HN 0.752 nan 8.370 nan 0.000 0.495 95 S N 2.161 117.776 115.700 -0.142 0.000 2.423 95 S HA -0.127 4.346 4.470 0.005 0.000 0.231 95 S C 1.125 175.682 174.600 -0.072 0.000 1.014 95 S CA 0.428 58.554 58.200 -0.123 0.000 0.965 95 S CB -0.430 62.713 63.200 -0.094 0.000 0.785 95 S HN 0.505 nan 8.310 nan 0.000 0.495 96 V N 1.646 121.539 119.914 -0.035 0.000 5.691 96 V HA -0.238 3.886 4.120 0.005 0.000 0.288 96 V C 0.804 176.909 176.094 0.019 0.000 0.615 96 V CA 0.989 63.296 62.300 0.012 0.000 0.619 96 V CB -2.991 28.847 31.823 0.025 0.000 0.296 96 V HN 0.613 nan 8.190 nan 0.000 0.834 97 F N 0.639 120.517 119.950 -0.120 0.000 2.202 97 F HA -0.191 4.331 4.527 -0.009 0.000 0.301 97 F C 2.076 177.788 175.800 -0.146 0.000 1.082 97 F CA 2.416 60.335 58.000 -0.135 0.000 1.313 97 F CB 0.070 38.992 39.000 -0.130 0.000 1.024 97 F HN 0.339 nan 8.300 nan 0.000 0.495 98 M N -1.034 118.504 119.600 -0.104 0.000 2.374 98 M HA -0.127 4.356 4.480 0.005 0.000 0.264 98 M C 0.102 175.913 176.300 -0.815 0.000 1.067 98 M CA 1.448 56.522 55.300 -0.377 0.000 1.103 98 M CB -0.876 31.536 32.600 -0.314 0.000 1.402 98 M HN 0.136 nan 8.290 nan 0.000 0.444 99 H N -0.588 118.435 119.070 -0.077 0.000 2.597 99 H HA 0.174 4.734 4.556 0.007 0.000 0.225 99 H C 0.663 175.947 175.328 -0.073 0.000 1.422 99 H CA -0.412 55.600 56.048 -0.060 0.000 1.335 99 H CB 0.240 29.988 29.762 -0.023 0.000 1.783 99 H HN 0.086 nan 8.280 nan 0.000 0.513 100 L N 1.997 123.164 121.223 -0.092 0.000 2.353 100 L HA -0.095 4.248 4.340 0.005 0.000 0.220 100 L C 2.260 179.079 176.870 -0.086 0.000 1.133 100 L CA 1.844 56.572 54.840 -0.187 0.000 0.798 100 L CB -0.368 41.449 42.059 -0.404 0.000 0.922 100 L HN 0.435 nan 8.230 nan 0.000 0.445 101 T N -4.289 110.341 114.554 0.127 0.000 3.118 101 T HA -0.083 4.270 4.350 0.005 0.000 0.260 101 T C 1.220 175.976 174.700 0.094 0.000 1.139 101 T CA 0.764 62.983 62.100 0.198 0.000 1.085 101 T CB -0.265 68.722 68.868 0.199 0.000 0.934 101 T HN 0.495 nan 8.240 nan 0.000 0.518 102 E N 1.869 122.102 120.200 0.055 0.000 3.157 102 E HA 0.224 4.577 4.350 0.005 0.000 0.203 102 E C -0.090 176.512 176.600 0.003 0.000 0.982 102 E CA -0.365 56.059 56.400 0.039 0.000 1.217 102 E CB 0.492 30.221 29.700 0.048 0.000 1.123 102 E HN 0.631 nan 8.360 nan 0.000 0.457 103 S N 1.255 116.928 115.700 -0.046 0.000 2.576 103 S HA 0.253 4.726 4.470 0.005 0.000 0.272 103 S C 0.227 174.773 174.600 -0.089 0.000 1.352 103 S CA -0.424 57.721 58.200 -0.092 0.000 1.021 103 S CB 1.076 64.187 63.200 -0.149 0.000 0.887 103 S HN 0.395 nan 8.310 nan 0.000 0.542 104 R N -0.494 119.923 120.500 -0.138 0.000 2.712 104 R HA 0.458 4.802 4.340 0.005 0.000 0.272 104 R C -2.242 173.935 176.300 -0.205 0.000 1.032 104 R CA -0.892 55.126 56.100 -0.137 0.000 0.874 104 R CB 0.378 30.645 30.300 -0.054 0.000 1.256 104 R HN 0.494 nan 8.270 nan 0.000 0.468 105 V N 2.485 122.319 119.914 -0.134 0.000 2.407 105 V HA 0.345 4.468 4.120 0.005 0.000 0.278 105 V C -0.297 175.832 176.094 0.058 0.000 1.037 105 V CA -0.657 61.604 62.300 -0.065 0.000 0.900 105 V CB 0.860 32.668 31.823 -0.024 0.000 0.983 105 V HN 0.556 nan 8.190 nan 0.000 0.459 106 H N 3.080 122.210 119.070 0.099 0.000 2.517 106 H HA 0.504 5.065 4.556 0.007 0.000 0.317 106 H C -0.378 174.920 175.328 -0.050 0.000 1.080 106 H CA -0.712 55.386 56.048 0.084 0.000 1.301 106 H CB 1.787 31.748 29.762 0.331 0.000 1.425 106 H HN 0.402 nan 8.280 nan 0.000 0.471 107 V N 5.561 125.322 119.914 -0.254 0.000 2.370 107 V HA 0.225 4.349 4.120 0.005 0.000 0.279 107 V C -0.439 175.305 176.094 -0.583 0.000 1.029 107 V CA -0.548 61.515 62.300 -0.395 0.000 0.870 107 V CB 0.050 31.661 31.823 -0.353 0.000 0.984 107 V HN 0.611 nan 8.190 nan 0.000 0.451 108 Y N 1.483 121.604 120.300 -0.299 0.000 2.562 108 Y HA 0.443 4.996 4.550 0.005 0.000 0.343 108 Y C 0.161 175.963 175.900 -0.163 0.000 1.025 108 Y CA -0.879 57.111 58.100 -0.185 0.000 1.082 108 Y CB 1.845 40.260 38.460 -0.075 0.000 1.264 108 Y HN 0.553 nan 8.280 nan 0.000 0.478 109 D N 1.477 121.915 120.400 0.062 0.000 2.313 109 D HA 0.007 4.650 4.640 0.005 0.000 0.239 109 D C 0.298 176.608 176.300 0.016 0.000 1.142 109 D CA -0.228 53.759 54.000 -0.022 0.000 0.847 109 D CB 0.682 41.439 40.800 -0.072 0.000 1.082 109 D HN 0.619 nan 8.370 nan 0.000 0.480 110 Y N 1.837 122.146 120.300 0.014 0.000 2.509 110 Y HA -0.058 4.495 4.550 0.006 0.000 0.293 110 Y C 1.960 177.872 175.900 0.020 0.000 1.133 110 Y CA 1.226 59.327 58.100 0.001 0.000 1.283 110 Y CB -0.694 37.763 38.460 -0.006 0.000 1.001 110 Y HN 0.294 nan 8.280 nan 0.000 0.555 111 T N -1.405 112.853 114.554 -0.494 0.000 2.985 111 T HA -0.089 4.264 4.350 0.005 0.000 0.266 111 T C 1.050 175.681 174.700 -0.116 0.000 1.076 111 T CA 1.154 63.056 62.100 -0.330 0.000 1.135 111 T CB -0.465 68.175 68.868 -0.381 0.000 0.890 111 T HN 0.614 nan 8.240 nan 0.000 0.480 112 N N -0.292 118.358 118.700 -0.082 0.000 2.082 112 N HA 0.253 4.996 4.740 0.005 0.000 0.228 112 N C 1.285 176.802 175.510 0.012 0.000 1.341 112 N CA 0.292 53.324 53.050 -0.030 0.000 0.873 112 N CB -0.016 38.450 38.487 -0.036 0.000 1.137 112 N HN 0.530 nan 8.380 nan 0.000 0.505 113 G N 0.820 109.645 108.800 0.041 0.000 2.168 113 G HA2 -0.380 3.584 3.960 0.005 0.000 0.263 113 G HA3 -0.380 3.584 3.960 0.005 0.000 0.263 113 G C -0.138 174.904 174.900 0.238 0.000 0.977 113 G CA 0.579 45.737 45.100 0.097 0.000 0.659 113 G HN 0.681 nan 8.290 nan 0.000 0.533 114 K N -0.094 120.405 120.400 0.165 0.000 2.350 114 K HA 0.462 4.785 4.320 0.005 0.000 0.279 114 K C 0.014 176.679 176.600 0.107 0.000 1.027 114 K CA -0.859 55.510 56.287 0.136 0.000 0.969 114 K CB 0.110 32.629 32.500 0.031 0.000 0.954 114 K HN 0.084 nan 8.250 nan 0.000 0.474 115 F N 5.868 125.715 119.950 -0.172 0.000 2.467 115 F HA 0.128 4.657 4.527 0.004 0.000 0.362 115 F C 0.292 175.887 175.800 -0.342 0.000 1.090 115 F CA -0.053 57.595 58.000 -0.586 0.000 1.202 115 F CB 0.462 39.155 39.000 -0.513 0.000 1.113 115 F HN 0.531 nan 8.300 nan 0.000 0.541 116 L N 4.965 125.670 121.223 -0.863 0.000 2.575 116 L HA 0.484 4.827 4.340 0.005 0.000 0.228 116 L C 0.991 177.544 176.870 -0.528 0.000 1.075 116 L CA 0.389 54.923 54.840 -0.509 0.000 0.867 116 L CB -0.152 41.689 42.059 -0.363 0.000 1.097 116 L HN 0.855 nan 8.230 nan 0.000 0.485 117 G N 0.432 108.650 108.800 -0.969 0.000 2.343 117 G HA2 0.381 4.345 3.960 0.005 0.000 0.289 117 G HA3 0.381 4.345 3.960 0.005 0.000 0.289 117 G C -1.568 173.038 174.900 -0.491 0.000 1.295 117 G CA -0.299 44.496 45.100 -0.508 0.000 0.869 117 G HN -0.045 nan 8.290 nan 0.000 0.522 118 M N -1.805 117.739 119.600 -0.095 0.000 2.682 118 M HA 0.787 5.270 4.480 0.005 0.000 0.272 118 M C -1.799 174.497 176.300 -0.007 0.000 1.232 118 M CA -1.087 54.235 55.300 0.037 0.000 0.849 118 M CB 2.165 34.935 32.600 0.282 0.000 1.695 118 M HN 0.684 nan 8.290 nan 0.000 0.481 119 V N 2.054 121.908 119.914 -0.100 0.000 2.443 119 V HA 0.572 4.696 4.120 0.005 0.000 0.293 119 V C -2.342 173.578 176.094 -0.290 0.000 1.021 119 V CA -1.334 60.730 62.300 -0.394 0.000 0.848 119 V CB 1.869 33.274 31.823 -0.697 0.000 0.998 119 V HN 0.710 nan 8.190 nan 0.000 0.424 120 P HA 0.239 nan 4.420 nan 0.000 0.275 120 P C 0.196 177.460 177.300 -0.060 0.000 1.227 120 P CA 0.035 63.111 63.100 -0.040 0.000 0.781 120 P CB 1.074 32.832 31.700 0.096 0.000 0.906 121 T N -0.985 113.538 114.554 -0.051 0.000 3.460 121 T HA 0.541 4.894 4.350 0.005 0.000 0.304 121 T C 0.705 175.351 174.700 -0.090 0.000 0.991 121 T CA 0.284 62.344 62.100 -0.066 0.000 0.975 121 T CB -0.474 68.330 68.868 -0.107 0.000 1.196 121 T HN 0.596 nan 8.240 nan 0.000 0.490 122 A N 1.892 124.681 122.820 -0.052 0.000 5.483 122 A HA -0.170 4.153 4.320 0.005 0.000 0.309 122 A C -0.020 177.549 177.584 -0.025 0.000 1.898 122 A CA 0.871 52.866 52.037 -0.069 0.000 0.716 122 A CB -1.738 17.060 19.000 -0.336 0.000 1.309 122 A HN 1.170 nan 8.150 nan 0.000 0.380 123 F N 2.286 122.142 119.950 -0.156 0.000 2.421 123 F HA 0.491 5.013 4.527 -0.009 0.000 0.358 123 F C 0.943 176.708 175.800 -0.058 0.000 1.115 123 F CA 0.562 58.515 58.000 -0.079 0.000 1.160 123 F CB -0.013 38.961 39.000 -0.044 0.000 1.123 123 F HN 0.996 nan 8.300 nan 0.000 0.508 124 N N 3.762 122.067 118.700 -0.658 0.000 2.688 124 N HA -0.187 4.557 4.740 0.005 0.000 0.258 124 N C -0.119 175.307 175.510 -0.140 0.000 1.016 124 N CA 0.740 53.507 53.050 -0.472 0.000 0.747 124 N CB -0.867 37.252 38.487 -0.614 0.000 0.895 124 N HN 1.011 nan 8.380 nan 0.000 0.543 125 G N 0.880 109.595 108.800 -0.142 0.000 2.491 125 G HA2 0.226 4.189 3.960 0.005 0.000 0.238 125 G HA3 0.226 4.189 3.960 0.005 0.000 0.238 125 G C -0.414 174.439 174.900 -0.079 0.000 1.277 125 G CA -0.207 44.845 45.100 -0.080 0.000 0.851 125 G HN 0.625 nan 8.290 nan 0.000 0.573 126 H N -0.813 118.134 119.070 -0.204 0.000 2.731 126 H HA 0.638 5.195 4.556 0.001 0.000 0.368 126 H C -0.925 174.365 175.328 -0.064 0.000 1.168 126 H CA -0.668 55.287 56.048 -0.155 0.000 1.181 126 H CB 2.614 32.218 29.762 -0.264 0.000 1.743 126 H HN 0.416 nan 8.280 nan 0.000 0.547 127 V N 1.952 122.027 119.914 0.270 0.000 3.012 127 V HA 0.312 4.435 4.120 0.005 0.000 0.307 127 V C -1.576 174.707 176.094 0.316 0.000 1.166 127 V CA -0.424 62.049 62.300 0.288 0.000 0.974 127 V CB 2.408 34.260 31.823 0.050 0.000 1.040 127 V HN 0.984 nan 8.190 nan 0.000 0.428 128 Q N 3.795 123.717 119.800 0.204 0.000 2.534 128 Q HA 0.794 5.137 4.340 0.005 0.000 0.290 128 Q C -2.099 173.776 176.000 -0.207 0.000 0.991 128 Q CA -0.932 54.854 55.803 -0.029 0.000 0.783 128 Q CB 2.417 31.089 28.738 -0.110 0.000 1.470 128 Q HN 0.485 nan 8.270 nan 0.000 0.406 129 V N 1.652 121.377 119.914 -0.316 0.000 2.532 129 V HA 0.398 4.521 4.120 0.005 0.000 0.295 129 V C 0.246 176.069 176.094 -0.450 0.000 1.041 129 V CA -0.500 61.511 62.300 -0.482 0.000 0.926 129 V CB 1.514 32.999 31.823 -0.563 0.000 0.992 129 V HN 0.924 nan 8.190 nan 0.000 0.457 130 S N 3.106 118.419 115.700 -0.645 0.000 2.563 130 S HA 0.042 4.515 4.470 0.005 0.000 0.284 130 S C 0.957 175.435 174.600 -0.203 0.000 1.331 130 S CA -0.289 57.638 58.200 -0.455 0.000 1.047 130 S CB 0.238 63.154 63.200 -0.473 0.000 0.859 130 S HN 0.693 nan 8.310 nan 0.000 0.514 131 N N 2.172 120.825 118.700 -0.079 0.000 2.205 131 N HA -0.130 4.613 4.740 0.005 0.000 0.186 131 N C 1.124 176.613 175.510 -0.035 0.000 1.015 131 N CA 1.596 54.619 53.050 -0.044 0.000 0.862 131 N CB -0.582 37.902 38.487 -0.005 0.000 0.986 131 N HN 0.943 nan 8.380 nan 0.000 0.429 132 D N -1.001 119.379 120.400 -0.032 0.000 2.363 132 D HA 0.069 4.712 4.640 0.005 0.000 0.226 132 D C 1.214 177.520 176.300 0.010 0.000 1.020 132 D CA 0.728 54.725 54.000 -0.005 0.000 0.892 132 D CB -0.516 40.285 40.800 0.002 0.000 0.900 132 D HN 0.214 nan 8.370 nan 0.000 0.531 133 G N 0.592 109.370 108.800 -0.035 0.000 2.168 133 G HA2 -0.404 3.559 3.960 0.005 0.000 0.263 133 G HA3 -0.404 3.559 3.960 0.005 0.000 0.263 133 G C 1.083 176.061 174.900 0.129 0.000 0.977 133 G CA 0.672 45.793 45.100 0.035 0.000 0.659 133 G HN 0.485 nan 8.290 nan 0.000 0.533 134 K N -0.780 119.634 120.400 0.025 0.000 2.262 134 K HA 0.118 4.441 4.320 0.005 0.000 0.200 134 K C 0.842 177.449 176.600 0.011 0.000 1.049 134 K CA 0.691 57.004 56.287 0.043 0.000 0.979 134 K CB 0.109 32.622 32.500 0.021 0.000 0.773 134 K HN 0.182 nan 8.250 nan 0.000 0.474 135 K N 0.811 121.145 120.400 -0.110 0.000 2.435 135 K HA 0.428 4.752 4.320 0.005 0.000 0.251 135 K C -0.581 175.820 176.600 -0.331 0.000 0.954 135 K CA -0.589 55.608 56.287 -0.150 0.000 0.820 135 K CB 2.205 34.627 32.500 -0.131 0.000 1.292 135 K HN -0.086 nan 8.250 nan 0.000 0.436 136 I N 2.169 122.639 120.570 -0.167 0.000 2.377 136 I HA 0.314 4.487 4.170 0.005 0.000 0.293 136 I C -0.543 175.571 176.117 -0.005 0.000 0.987 136 I CA -0.853 60.315 61.300 -0.220 0.000 1.185 136 I CB 0.740 38.652 38.000 -0.148 0.000 1.341 136 I HN 0.363 nan 8.210 nan 0.000 0.455 137 Y N 3.986 124.333 120.300 0.079 0.000 2.328 137 Y HA 0.437 4.990 4.550 0.005 0.000 0.337 137 Y C 0.778 176.881 175.900 0.337 0.000 1.008 137 Y CA -0.944 57.290 58.100 0.224 0.000 1.129 137 Y CB 1.830 40.382 38.460 0.154 0.000 1.185 137 Y HN 0.515 nan 8.280 nan 0.000 0.476 138 T N 1.291 116.138 114.554 0.488 0.000 2.942 138 T HA 0.688 5.041 4.350 0.005 0.000 0.289 138 T C -0.723 174.037 174.700 0.100 0.000 1.044 138 T CA -1.031 61.226 62.100 0.262 0.000 1.023 138 T CB 2.176 71.105 68.868 0.101 0.000 1.123 138 T HN 0.700 nan 8.240 nan 0.000 0.512 139 M N 1.933 121.365 119.600 -0.280 0.000 2.327 139 M HA 0.606 5.089 4.480 0.005 0.000 0.298 139 M C -1.181 174.997 176.300 -0.204 0.000 1.065 139 M CA -0.151 54.916 55.300 -0.388 0.000 0.916 139 M CB 2.003 33.983 32.600 -1.033 0.000 1.630 139 M HN 1.027 nan 8.290 nan 0.000 0.442 140 T N 1.544 116.028 114.554 -0.117 0.000 2.711 140 T HA 0.630 4.983 4.350 0.005 0.000 0.302 140 T C -1.552 173.073 174.700 -0.125 0.000 1.373 140 T CA -0.325 61.700 62.100 -0.127 0.000 1.000 140 T CB 2.180 70.925 68.868 -0.205 0.000 1.483 140 T HN 0.700 nan 8.240 nan 0.000 0.499 141 T N 2.177 116.648 114.554 -0.139 0.000 2.824 141 T HA 0.690 5.043 4.350 0.005 0.000 0.282 141 T C -1.571 172.973 174.700 -0.260 0.000 0.993 141 T CA -0.244 61.782 62.100 -0.122 0.000 0.967 141 T CB 0.549 69.421 68.868 0.007 0.000 0.960 141 T HN 0.437 nan 8.240 nan 0.000 0.441 142 Y N 1.434 121.686 120.300 -0.079 0.000 2.549 142 Y HA 0.549 5.104 4.550 0.008 0.000 0.339 142 Y C 0.859 176.603 175.900 -0.261 0.000 1.053 142 Y CA -1.025 57.037 58.100 -0.062 0.000 1.105 142 Y CB 1.535 39.973 38.460 -0.036 0.000 1.258 142 Y HN 0.578 nan 8.280 nan 0.000 0.478 143 H N 0.217 119.369 119.070 0.137 0.000 2.747 143 H HA 0.205 4.762 4.556 0.001 0.000 0.371 143 H C -0.014 175.347 175.328 0.055 0.000 1.161 143 H CA -0.633 55.450 56.048 0.058 0.000 1.167 143 H CB 2.163 31.921 29.762 -0.006 0.000 1.732 143 H HN 0.800 nan 8.280 nan 0.000 0.544 144 E N 0.779 121.063 120.200 0.140 0.000 2.130 144 E HA -0.154 4.199 4.350 0.005 0.000 0.196 144 E C 0.576 177.216 176.600 0.067 0.000 0.998 144 E CA 1.076 57.518 56.400 0.071 0.000 0.806 144 E CB 0.320 30.046 29.700 0.043 0.000 0.738 144 E HN 0.226 nan 8.360 nan 0.000 0.459 145 R N -0.486 120.060 120.500 0.078 0.000 2.690 145 R HA 0.277 4.620 4.340 0.005 0.000 0.419 145 R C 0.694 177.017 176.300 0.040 0.000 1.090 145 R CA -0.091 56.037 56.100 0.046 0.000 1.064 145 R CB 0.192 30.503 30.300 0.019 0.000 1.391 145 R HN 0.199 nan 8.270 nan 0.000 0.586 146 I N -0.803 119.820 120.570 0.088 0.000 4.713 146 I HA -0.464 3.710 4.170 0.005 0.000 0.044 146 I C 1.406 177.470 176.117 -0.088 0.000 0.627 146 I CA 2.469 63.809 61.300 0.066 0.000 0.714 146 I CB -1.469 36.560 38.000 0.049 0.000 0.668 146 I HN 0.244 nan 8.210 nan 0.000 0.156 147 T N 0.427 114.912 114.554 -0.115 0.000 3.086 147 T HA 0.336 4.689 4.350 0.005 0.000 0.250 147 T C 0.413 174.990 174.700 -0.206 0.000 1.074 147 T CA 0.362 62.345 62.100 -0.195 0.000 0.988 147 T CB -0.062 68.737 68.868 -0.115 0.000 0.988 147 T HN 0.748 nan 8.240 nan 0.000 0.530 148 R N -0.711 119.700 120.500 -0.147 0.000 2.766 148 R HA 0.677 5.021 4.340 0.005 0.000 0.270 148 R C -0.082 176.207 176.300 -0.018 0.000 1.035 148 R CA -0.612 55.427 56.100 -0.103 0.000 0.911 148 R CB 0.490 30.756 30.300 -0.057 0.000 1.243 148 R HN 0.354 nan 8.270 nan 0.000 0.460 149 G N 0.854 109.665 108.800 0.018 0.000 2.710 149 G HA2 -0.187 3.777 3.960 0.005 0.000 0.668 149 G HA3 -0.187 3.777 3.960 0.005 0.000 0.668 149 G C -1.202 173.781 174.900 0.138 0.000 1.320 149 G CA -0.216 44.923 45.100 0.064 0.000 0.860 149 G HN 0.786 nan 8.290 nan 0.000 0.538 150 K N 0.079 120.534 120.400 0.091 0.000 2.401 150 K HA 0.306 4.629 4.320 0.005 0.000 0.278 150 K C 0.889 177.516 176.600 0.044 0.000 1.018 150 K CA -0.235 56.094 56.287 0.070 0.000 0.981 150 K CB 0.371 32.884 32.500 0.023 0.000 0.933 150 K HN 0.669 nan 8.250 nan 0.000 0.477 151 R N 1.963 122.442 120.500 -0.036 0.000 2.340 151 R HA 0.125 4.468 4.340 0.005 0.000 0.300 151 R C -1.129 175.061 176.300 -0.184 0.000 1.069 151 R CA -0.151 55.746 56.100 -0.338 0.000 0.984 151 R CB 0.853 30.983 30.300 -0.283 0.000 1.003 151 R HN 0.503 nan 8.270 nan 0.000 0.459 152 S N 3.586 119.182 115.700 -0.173 0.000 2.733 152 S HA 0.198 4.671 4.470 0.005 0.000 0.307 152 S C -1.495 173.101 174.600 -0.007 0.000 1.127 152 S CA -0.911 57.262 58.200 -0.045 0.000 1.097 152 S CB 1.303 64.516 63.200 0.022 0.000 1.003 152 S HN 0.567 nan 8.310 nan 0.000 0.477 153 D N 2.666 123.043 120.400 -0.039 0.000 2.256 153 D HA 0.512 5.155 4.640 0.005 0.000 0.250 153 D C 0.085 176.398 176.300 0.022 0.000 1.093 153 D CA -0.117 53.870 54.000 -0.023 0.000 0.882 153 D CB 1.506 42.270 40.800 -0.060 0.000 1.185 153 D HN 0.381 nan 8.370 nan 0.000 0.437 154 V N -0.815 119.137 119.914 0.064 0.000 3.114 154 V HA 0.670 4.793 4.120 0.005 0.000 0.308 154 V C -0.674 175.485 176.094 0.109 0.000 1.168 154 V CA -0.920 61.451 62.300 0.118 0.000 1.015 154 V CB 1.912 33.870 31.823 0.226 0.000 1.050 154 V HN 0.187 nan 8.190 nan 0.000 0.433 155 V N 2.168 122.174 119.914 0.154 0.000 2.483 155 V HA 0.557 4.680 4.120 0.005 0.000 0.295 155 V C -0.027 176.237 176.094 0.284 0.000 1.035 155 V CA -0.269 62.156 62.300 0.208 0.000 0.896 155 V CB 1.464 33.417 31.823 0.216 0.000 0.986 155 V HN 1.047 nan 8.190 nan 0.000 0.447 156 E N 2.846 123.285 120.200 0.397 0.000 2.195 156 E HA 0.586 4.939 4.350 0.005 0.000 0.271 156 E C -1.432 175.493 176.600 0.542 0.000 0.923 156 E CA -0.742 55.970 56.400 0.520 0.000 0.790 156 E CB 2.636 32.828 29.700 0.821 0.000 1.155 156 E HN 0.406 nan 8.360 nan 0.000 0.402 157 V N 2.678 122.785 119.914 0.322 0.000 2.394 157 V HA 0.313 4.436 4.120 0.005 0.000 0.282 157 V C -1.008 175.153 176.094 0.112 0.000 1.031 157 V CA -0.689 61.796 62.300 0.309 0.000 0.881 157 V CB 0.271 32.190 31.823 0.159 0.000 0.982 157 V HN 0.597 nan 8.190 nan 0.000 0.451 158 W N 1.869 123.211 121.300 0.071 0.000 2.736 158 W HA 0.466 5.129 4.660 0.005 0.000 0.335 158 W C -0.092 176.433 176.519 0.010 0.000 1.059 158 W CA -0.882 56.492 57.345 0.048 0.000 1.226 158 W CB 1.231 30.755 29.460 0.107 0.000 1.416 158 W HN 0.564 nan 8.180 nan 0.000 0.505 159 D N 1.406 121.919 120.400 0.187 0.000 2.417 159 D HA 0.304 4.948 4.640 0.005 0.000 0.250 159 D C 1.126 177.539 176.300 0.188 0.000 1.166 159 D CA 0.523 54.604 54.000 0.134 0.000 0.881 159 D CB 1.505 42.353 40.800 0.080 0.000 1.164 159 D HN 0.434 nan 8.370 nan 0.000 0.467 160 A N 3.839 126.750 122.820 0.152 0.000 1.933 160 A HA -0.166 4.158 4.320 0.005 0.000 0.218 160 A C 1.683 179.377 177.584 0.183 0.000 1.175 160 A CA 1.310 53.466 52.037 0.198 0.000 0.628 160 A CB -0.174 18.989 19.000 0.271 0.000 0.814 160 A HN 0.659 nan 8.150 nan 0.000 0.444 161 D N -0.779 119.698 120.400 0.128 0.000 2.240 161 D HA -0.004 4.640 4.640 0.005 0.000 0.206 161 D C 1.628 177.983 176.300 0.093 0.000 0.963 161 D CA 0.769 54.822 54.000 0.088 0.000 0.863 161 D CB -0.046 40.787 40.800 0.055 0.000 0.973 161 D HN 0.181 nan 8.370 nan 0.000 0.501 162 K N 0.340 120.804 120.400 0.107 0.000 2.379 162 K HA 0.181 4.504 4.320 0.005 0.000 0.194 162 K C 0.689 177.388 176.600 0.165 0.000 1.031 162 K CA -0.168 56.185 56.287 0.110 0.000 1.037 162 K CB 0.504 33.052 32.500 0.081 0.000 0.824 162 K HN 0.158 nan 8.250 nan 0.000 0.516 163 L N 2.520 123.876 121.223 0.221 0.000 3.739 163 L HA -0.223 4.120 4.340 0.005 0.000 0.442 163 L C -0.240 176.945 176.870 0.526 0.000 1.241 163 L CA 0.748 55.794 54.840 0.343 0.000 0.819 163 L CB -2.255 39.940 42.059 0.225 0.000 1.679 163 L HN 0.218 nan 8.230 nan 0.000 0.889 164 T N -3.137 111.661 114.554 0.407 0.000 2.912 164 T HA 0.594 4.947 4.350 0.005 0.000 0.288 164 T C -0.474 174.065 174.700 -0.269 0.000 1.030 164 T CA -0.790 61.405 62.100 0.159 0.000 1.020 164 T CB 2.345 71.241 68.868 0.047 0.000 1.056 164 T HN 0.152 nan 8.240 nan 0.000 0.480 165 F N 1.501 120.834 119.950 -1.029 0.000 2.456 165 F HA 0.383 4.913 4.527 0.005 0.000 0.358 165 F C 0.984 176.436 175.800 -0.580 0.000 1.095 165 F CA -0.260 56.910 58.000 -1.384 0.000 1.216 165 F CB 0.780 39.045 39.000 -1.224 0.000 1.125 165 F HN 0.839 nan 8.300 nan 0.000 0.549 166 E N 2.980 122.343 120.200 -1.395 0.000 2.357 166 E HA 0.143 4.497 4.350 0.005 0.000 0.202 166 E C -0.404 175.522 176.600 -1.123 0.000 0.855 166 E CA -0.158 55.668 56.400 -0.957 0.000 1.048 166 E CB 0.642 30.073 29.700 -0.449 0.000 1.037 166 E HN 0.445 nan 8.360 nan 0.000 0.499 167 K N 1.146 120.834 120.400 -1.185 0.000 2.542 167 K HA 0.214 4.538 4.320 0.005 0.000 0.259 167 K C -1.842 174.668 176.600 -0.151 0.000 0.932 167 K CA -0.329 55.644 56.287 -0.525 0.000 0.820 167 K CB 2.468 34.838 32.500 -0.216 0.000 1.345 167 K HN -0.097 nan 8.250 nan 0.000 0.432 168 E N 4.730 125.046 120.200 0.194 0.000 2.166 168 E HA 0.341 4.694 4.350 0.005 0.000 0.275 168 E C -1.063 175.631 176.600 0.156 0.000 0.941 168 E CA -0.634 55.943 56.400 0.295 0.000 0.784 168 E CB 1.005 30.899 29.700 0.323 0.000 1.115 168 E HN 0.444 nan 8.360 nan 0.000 0.399 169 I N 3.511 124.171 120.570 0.149 0.000 2.355 169 I HA 0.175 4.348 4.170 0.005 0.000 0.288 169 I C -0.211 175.973 176.117 0.110 0.000 0.999 169 I CA -0.670 60.698 61.300 0.113 0.000 1.163 169 I CB 1.837 39.900 38.000 0.105 0.000 1.316 169 I HN 0.410 nan 8.210 nan 0.000 0.454 170 S N 7.215 122.964 115.700 0.082 0.000 2.531 170 S HA 0.438 4.911 4.470 0.005 0.000 0.279 170 S C -0.039 174.558 174.600 -0.005 0.000 1.305 170 S CA -0.397 57.828 58.200 0.041 0.000 1.058 170 S CB 0.391 63.604 63.200 0.023 0.000 0.899 170 S HN 0.332 nan 8.310 nan 0.000 0.493 171 L N 4.270 125.448 121.223 -0.075 0.000 2.332 171 L HA 0.571 4.914 4.340 0.005 0.000 0.269 171 L C -2.017 174.665 176.870 -0.314 0.000 1.016 171 L CA -2.627 52.054 54.840 -0.265 0.000 0.809 171 L CB 0.870 42.833 42.059 -0.160 0.000 1.280 171 L HN 0.365 nan 8.230 nan 0.000 0.447 172 P HA 0.114 nan 4.420 nan 0.000 0.272 172 P C -2.525 174.669 177.300 -0.176 0.000 1.223 172 P CA -1.420 61.503 63.100 -0.295 0.000 0.784 172 P CB -0.072 31.435 31.700 -0.323 0.000 0.923 173 P HA 0.085 nan 4.420 nan 0.000 0.225 173 P C 0.095 177.371 177.300 -0.040 0.000 1.768 173 P CA 0.277 63.334 63.100 -0.071 0.000 0.943 173 P CB -0.626 31.041 31.700 -0.055 0.000 1.936 174 K N 0.003 120.378 120.400 -0.042 0.000 2.702 174 K HA 0.164 4.488 4.320 0.005 0.000 0.182 174 K C 0.196 176.800 176.600 0.006 0.000 1.167 174 K CA -0.742 55.544 56.287 -0.001 0.000 1.128 174 K CB 0.058 32.564 32.500 0.010 0.000 0.838 174 K HN -0.042 nan 8.250 nan 0.000 0.491 175 R N 0.552 121.038 120.500 -0.022 0.000 2.679 175 R HA 0.162 4.505 4.340 0.005 0.000 0.268 175 R C 0.083 176.378 176.300 -0.009 0.000 1.044 175 R CA -0.501 55.578 56.100 -0.035 0.000 1.105 175 R CB 0.345 30.598 30.300 -0.080 0.000 0.989 175 R HN 0.029 nan 8.270 nan 0.000 0.447 176 V N 3.089 122.983 119.914 -0.033 0.000 2.540 176 V HA -0.008 4.115 4.120 0.005 0.000 0.297 176 V C -0.325 175.793 176.094 0.040 0.000 1.024 176 V CA 0.519 62.848 62.300 0.048 0.000 1.105 176 V CB 0.337 32.174 31.823 0.024 0.000 0.938 176 V HN 0.844 nan 8.190 nan 0.000 0.482 177 Q N 5.385 125.287 119.800 0.170 0.000 2.372 177 Q HA 0.707 5.050 4.340 0.005 0.000 0.259 177 Q C 0.086 176.257 176.000 0.285 0.000 0.993 177 Q CA 0.105 56.052 55.803 0.240 0.000 0.854 177 Q CB 1.761 30.692 28.738 0.322 0.000 1.231 177 Q HN 1.061 nan 8.270 nan 0.000 0.462 178 G N 1.365 110.361 108.800 0.326 0.000 2.451 178 G HA2 0.290 4.254 3.960 0.005 0.000 0.292 178 G HA3 0.290 4.254 3.960 0.005 0.000 0.292 178 G C -1.212 173.874 174.900 0.309 0.000 1.427 178 G CA -1.034 44.270 45.100 0.340 0.000 0.792 178 G HN 0.426 nan 8.290 nan 0.000 0.498 179 L N 0.466 121.829 121.223 0.234 0.000 2.482 179 L HA 0.162 4.506 4.340 0.005 0.000 0.273 179 L C 0.570 177.473 176.870 0.055 0.000 1.228 179 L CA -0.521 54.338 54.840 0.032 0.000 0.827 179 L CB 0.328 42.326 42.059 -0.102 0.000 1.099 179 L HN 0.449 nan 8.230 nan 0.000 0.494 180 N N 1.494 120.074 118.700 -0.200 0.000 3.254 180 N HA 0.088 4.831 4.740 0.005 0.000 0.308 180 N C -0.835 174.655 175.510 -0.032 0.000 1.281 180 N CA 0.052 52.982 53.050 -0.200 0.000 1.212 180 N CB -0.147 38.145 38.487 -0.325 0.000 1.478 180 N HN 0.356 nan 8.380 nan 0.000 0.548 181 Y N 0.633 121.039 120.300 0.176 0.000 2.511 181 Y HA -0.042 4.507 4.550 -0.002 0.000 0.332 181 Y C 1.745 177.757 175.900 0.186 0.000 1.177 181 Y CA -0.265 57.960 58.100 0.208 0.000 1.422 181 Y CB 0.728 39.343 38.460 0.260 0.000 1.271 181 Y HN 0.184 nan 8.280 nan 0.000 0.550 182 D N 2.607 123.191 120.400 0.307 0.000 2.149 182 D HA -0.176 4.467 4.640 0.005 0.000 0.194 182 D C 2.091 178.512 176.300 0.200 0.000 1.001 182 D CA 1.745 55.879 54.000 0.222 0.000 0.849 182 D CB -0.392 40.513 40.800 0.175 0.000 0.939 182 D HN 0.892 nan 8.370 nan 0.000 0.449 183 G N -0.233 108.684 108.800 0.194 0.000 2.848 183 G HA2 -0.035 3.928 3.960 0.005 0.000 0.208 183 G HA3 -0.035 3.928 3.960 0.005 0.000 0.208 183 G C 1.414 176.310 174.900 -0.005 0.000 1.152 183 G CA -0.096 45.054 45.100 0.082 0.000 0.789 183 G HN 0.264 nan 8.290 nan 0.000 0.531 184 L N -1.195 120.075 121.223 0.078 0.000 2.509 184 L HA 0.382 4.725 4.340 0.005 0.000 0.222 184 L C 0.071 176.997 176.870 0.093 0.000 1.123 184 L CA 0.094 54.922 54.840 -0.019 0.000 0.856 184 L CB 0.285 42.382 42.059 0.064 0.000 0.985 184 L HN 0.167 nan 8.230 nan 0.000 0.456 185 F N 0.982 120.916 119.950 -0.027 0.000 3.287 185 F HA 0.451 4.982 4.527 0.007 0.000 0.379 185 F C -0.442 175.364 175.800 0.010 0.000 1.268 185 F CA -0.794 57.196 58.000 -0.017 0.000 1.220 185 F CB 0.390 39.422 39.000 0.054 0.000 1.687 185 F HN -0.239 nan 8.300 nan 0.000 0.648 186 R N 2.795 123.150 120.500 -0.243 0.000 3.045 186 R HA 0.613 4.956 4.340 0.005 0.000 0.245 186 R C -1.095 175.042 176.300 -0.272 0.000 1.333 186 R CA -0.817 55.147 56.100 -0.227 0.000 1.036 186 R CB 1.985 32.205 30.300 -0.133 0.000 1.340 186 R HN 0.697 nan 8.270 nan 0.000 0.488 187 Q N -0.680 119.028 119.800 -0.154 0.000 2.462 187 Q HA 0.420 4.763 4.340 0.005 0.000 0.285 187 Q C -0.884 175.104 176.000 -0.021 0.000 1.035 187 Q CA -0.893 54.855 55.803 -0.092 0.000 0.799 187 Q CB 1.726 30.440 28.738 -0.040 0.000 1.452 187 Q HN 0.618 nan 8.270 nan 0.000 0.404 188 T N -1.034 113.549 114.554 0.049 0.000 2.802 188 T HA 0.092 4.445 4.350 0.005 0.000 0.305 188 T C 1.026 175.773 174.700 0.078 0.000 1.053 188 T CA 0.380 62.547 62.100 0.112 0.000 1.058 188 T CB 0.680 69.679 68.868 0.219 0.000 0.988 188 T HN 0.622 nan 8.240 nan 0.000 0.539 189 T N 1.412 116.015 114.554 0.082 0.000 2.759 189 T HA -0.140 4.213 4.350 0.005 0.000 0.269 189 T C 1.540 176.271 174.700 0.053 0.000 1.042 189 T CA 1.777 63.915 62.100 0.063 0.000 1.140 189 T CB -0.573 68.336 68.868 0.070 0.000 0.864 189 T HN 0.939 nan 8.240 nan 0.000 0.455 190 D N 0.530 120.967 120.400 0.062 0.000 2.363 190 D HA 0.151 4.795 4.640 0.005 0.000 0.226 190 D C 1.553 177.860 176.300 0.011 0.000 1.020 190 D CA 0.758 54.782 54.000 0.039 0.000 0.892 190 D CB -0.893 39.935 40.800 0.047 0.000 0.900 190 D HN 0.444 nan 8.370 nan 0.000 0.531 191 G N 0.761 109.573 108.800 0.020 0.000 2.175 191 G HA2 -0.363 3.600 3.960 0.005 0.000 0.265 191 G HA3 -0.363 3.600 3.960 0.005 0.000 0.265 191 G C 1.183 176.045 174.900 -0.064 0.000 0.979 191 G CA 0.604 45.709 45.100 0.007 0.000 0.663 191 G HN 0.367 nan 8.290 nan 0.000 0.533 192 K N -0.899 119.409 120.400 -0.153 0.000 2.365 192 K HA 0.274 4.597 4.320 0.005 0.000 0.197 192 K C 0.355 176.464 176.600 -0.819 0.000 1.042 192 K CA 0.569 56.575 56.287 -0.469 0.000 0.987 192 K CB 0.199 32.354 32.500 -0.575 0.000 0.779 192 K HN 0.469 nan 8.250 nan 0.000 0.484 193 F N 0.198 120.121 119.950 -0.045 0.000 2.556 193 F HA 0.423 4.953 4.527 0.005 0.000 0.314 193 F C 0.175 175.896 175.800 -0.132 0.000 1.106 193 F CA -1.035 56.916 58.000 -0.082 0.000 0.911 193 F CB 1.486 40.455 39.000 -0.052 0.000 1.190 193 F HN -0.319 nan 8.300 nan 0.000 0.448 194 I N 3.572 124.136 120.570 -0.010 0.000 2.396 194 I HA 0.436 4.610 4.170 0.005 0.000 0.292 194 I C -0.821 175.242 176.117 -0.090 0.000 0.999 194 I CA -0.756 60.462 61.300 -0.136 0.000 1.310 194 I CB 1.304 39.163 38.000 -0.235 0.000 1.404 194 I HN 0.223 nan 8.210 nan 0.000 0.496 195 V N 7.328 127.134 119.914 -0.181 0.000 2.483 195 V HA 0.494 4.617 4.120 0.005 0.000 0.297 195 V C -0.444 175.529 176.094 -0.202 0.000 1.027 195 V CA -0.603 61.531 62.300 -0.276 0.000 0.855 195 V CB 1.488 32.961 31.823 -0.583 0.000 0.995 195 V HN 0.552 nan 8.190 nan 0.000 0.424 196 L N 2.163 123.322 121.223 -0.108 0.000 2.376 196 L HA 0.889 5.232 4.340 0.005 0.000 0.258 196 L C -0.681 176.134 176.870 -0.093 0.000 1.013 196 L CA -1.000 53.836 54.840 -0.006 0.000 0.822 196 L CB 1.912 44.080 42.059 0.181 0.000 1.388 196 L HN 0.468 nan 8.230 nan 0.000 0.413 197 Q N 1.646 121.347 119.800 -0.165 0.000 2.267 197 Q HA 0.475 4.819 4.340 0.005 0.000 0.255 197 Q C -1.172 174.749 176.000 -0.132 0.000 0.923 197 Q CA 0.268 55.916 55.803 -0.259 0.000 0.925 197 Q CB 0.877 29.247 28.738 -0.614 0.000 1.195 197 Q HN 0.722 nan 8.270 nan 0.000 0.417 198 N N 1.829 120.507 118.700 -0.038 0.000 2.417 198 N HA 0.788 5.531 4.740 0.005 0.000 0.300 198 N C -1.583 174.006 175.510 0.132 0.000 1.102 198 N CA -0.356 52.721 53.050 0.044 0.000 0.886 198 N CB 1.964 40.493 38.487 0.071 0.000 1.203 198 N HN 0.618 nan 8.380 nan 0.000 0.496 199 A N 0.031 122.943 122.820 0.154 0.000 2.466 199 A HA 0.413 4.737 4.320 0.005 0.000 0.284 199 A C 0.140 177.800 177.584 0.126 0.000 1.049 199 A CA -0.585 51.574 52.037 0.204 0.000 0.760 199 A CB 0.454 19.654 19.000 0.334 0.000 1.274 199 A HN 0.597 nan 8.150 nan 0.000 0.412 200 S N 1.896 117.654 115.700 0.097 0.000 2.559 200 S HA 0.198 4.672 4.470 0.005 0.000 0.226 200 S C -0.497 174.134 174.600 0.052 0.000 1.000 200 S CA 0.458 58.697 58.200 0.065 0.000 0.948 200 S CB -0.428 62.802 63.200 0.050 0.000 0.870 200 S HN 0.607 nan 8.310 nan 0.000 0.497 201 P HA 0.407 nan 4.420 nan 0.000 0.249 201 P C 0.410 177.753 177.300 0.073 0.000 1.229 201 P CA 0.070 63.209 63.100 0.064 0.000 0.788 201 P CB -0.276 31.445 31.700 0.036 0.000 1.072 202 A N 1.340 124.198 122.820 0.064 0.000 2.540 202 A HA 0.326 4.649 4.320 0.005 0.000 0.239 202 A C 0.766 178.414 177.584 0.108 0.000 1.061 202 A CA 0.354 52.433 52.037 0.070 0.000 0.758 202 A CB -0.329 18.704 19.000 0.055 0.000 0.991 202 A HN 0.406 nan 8.150 nan 0.000 0.502 203 T N 0.264 114.896 114.554 0.131 0.000 2.907 203 T HA 0.715 5.068 4.350 0.005 0.000 0.284 203 T C -0.037 174.744 174.700 0.134 0.000 1.004 203 T CA 0.142 62.354 62.100 0.187 0.000 1.063 203 T CB 1.037 70.091 68.868 0.311 0.000 0.992 203 T HN 1.826 nan 8.240 nan 0.000 0.483 204 S N 1.785 117.558 115.700 0.122 0.000 2.615 204 S HA 0.647 5.121 4.470 0.005 0.000 0.269 204 S C -1.198 173.444 174.600 0.070 0.000 1.161 204 S CA -1.148 57.108 58.200 0.094 0.000 0.817 204 S CB 0.733 63.989 63.200 0.093 0.000 1.131 204 S HN 0.804 nan 8.310 nan 0.000 0.467 205 I N 1.367 121.976 120.570 0.065 0.000 2.359 205 I HA 0.586 4.759 4.170 0.005 0.000 0.294 205 I C 0.789 176.931 176.117 0.042 0.000 0.987 205 I CA -0.516 60.797 61.300 0.021 0.000 1.225 205 I CB 1.648 39.666 38.000 0.030 0.000 1.366 205 I HN 0.930 nan 8.210 nan 0.000 0.466 206 G N 6.934 115.764 108.800 0.049 0.000 2.367 206 G HA2 0.643 4.606 3.960 0.005 0.000 0.314 206 G HA3 0.643 4.606 3.960 0.005 0.000 0.314 206 G C -0.681 174.186 174.900 -0.053 0.000 1.130 206 G CA -0.349 44.828 45.100 0.128 0.000 0.864 206 G HN 0.332 nan 8.290 nan 0.000 0.486 207 I N 1.914 122.312 120.570 -0.287 0.000 2.436 207 I HA 0.314 4.487 4.170 0.005 0.000 0.289 207 I C -0.435 175.515 176.117 -0.279 0.000 1.010 207 I CA -0.891 60.256 61.300 -0.256 0.000 1.098 207 I CB 1.498 39.326 38.000 -0.286 0.000 1.266 207 I HN 0.056 nan 8.210 nan 0.000 0.434 208 V N 5.142 125.043 119.914 -0.022 0.000 2.417 208 V HA 0.278 4.401 4.120 0.005 0.000 0.291 208 V C -0.105 176.076 176.094 0.144 0.000 1.024 208 V CA -0.660 61.672 62.300 0.053 0.000 0.861 208 V CB 2.158 34.027 31.823 0.078 0.000 0.985 208 V HN 0.632 nan 8.190 nan 0.000 0.436 209 D N 4.132 124.615 120.400 0.137 0.000 2.365 209 D HA 0.172 4.815 4.640 0.005 0.000 0.237 209 D C 0.883 177.133 176.300 -0.083 0.000 1.190 209 D CA 0.002 54.048 54.000 0.077 0.000 0.867 209 D CB 1.922 42.810 40.800 0.148 0.000 1.050 209 D HN 0.247 nan 8.370 nan 0.000 0.491 210 V N 4.551 124.339 119.914 -0.210 0.000 2.358 210 V HA -0.224 3.899 4.120 0.005 0.000 0.246 210 V C 2.478 178.499 176.094 -0.120 0.000 1.047 210 V CA 2.058 64.251 62.300 -0.177 0.000 1.035 210 V CB -0.667 31.036 31.823 -0.201 0.000 0.658 210 V HN 0.698 nan 8.190 nan 0.000 0.452 211 A N -0.106 122.623 122.820 -0.151 0.000 1.877 211 A HA -0.238 4.086 4.320 0.005 0.000 0.216 211 A C 2.256 179.807 177.584 -0.055 0.000 1.186 211 A CA 1.973 53.953 52.037 -0.095 0.000 0.620 211 A CB -0.399 18.536 19.000 -0.109 0.000 0.822 211 A HN 0.554 nan 8.150 nan 0.000 0.443 212 K N -1.548 118.825 120.400 -0.044 0.000 2.366 212 K HA 0.169 4.492 4.320 0.005 0.000 0.198 212 K C 0.998 177.598 176.600 -0.001 0.000 1.044 212 K CA 0.460 56.740 56.287 -0.010 0.000 0.973 212 K CB -0.145 32.363 32.500 0.013 0.000 0.767 212 K HN 0.679 nan 8.250 nan 0.000 0.475 213 G N 2.804 111.598 108.800 -0.009 0.000 2.273 213 G HA2 -0.210 3.753 3.960 0.005 0.000 0.280 213 G HA3 -0.210 3.753 3.960 0.005 0.000 0.280 213 G C -0.840 174.084 174.900 0.040 0.000 1.047 213 G CA 0.402 45.505 45.100 0.006 0.000 0.869 213 G HN 0.260 nan 8.290 nan 0.000 0.502 214 D N -1.670 118.763 120.400 0.054 0.000 2.601 214 D HA 0.482 5.125 4.640 0.005 0.000 0.230 214 D C -0.331 176.051 176.300 0.137 0.000 1.106 214 D CA -0.661 53.396 54.000 0.095 0.000 0.873 214 D CB 0.982 41.829 40.800 0.078 0.000 1.515 214 D HN 0.092 nan 8.370 nan 0.000 0.468 215 Y N 1.326 121.650 120.300 0.041 0.000 2.319 215 Y HA 0.212 4.764 4.550 0.005 0.000 0.328 215 Y C 0.708 176.635 175.900 0.045 0.000 1.133 215 Y CA 0.154 58.280 58.100 0.043 0.000 1.265 215 Y CB 0.660 39.140 38.460 0.034 0.000 1.218 215 Y HN 0.136 nan 8.280 nan 0.000 0.508 216 V N 4.097 123.771 119.914 -0.400 0.000 2.504 216 V HA 0.080 4.204 4.120 0.005 0.000 0.215 216 V C -0.043 175.883 176.094 -0.280 0.000 1.123 216 V CA 0.995 63.143 62.300 -0.253 0.000 1.143 216 V CB -0.222 31.466 31.823 -0.224 0.000 0.743 216 V HN 0.850 nan 8.190 nan 0.000 0.494 217 E N -0.778 119.174 120.200 -0.413 0.000 2.437 217 E HA 0.262 4.616 4.350 0.005 0.000 0.280 217 E C -2.053 174.461 176.600 -0.144 0.000 1.044 217 E CA -0.879 55.431 56.400 -0.149 0.000 0.826 217 E CB 1.202 30.884 29.700 -0.030 0.000 1.358 217 E HN 0.214 nan 8.360 nan 0.000 0.459 218 D N 0.758 121.211 120.400 0.089 0.000 2.424 218 D HA 0.166 4.809 4.640 0.005 0.000 0.244 218 D C -0.232 176.091 176.300 0.038 0.000 1.134 218 D CA -0.128 53.937 54.000 0.107 0.000 0.881 218 D CB 1.413 42.294 40.800 0.135 0.000 1.191 218 D HN 0.221 nan 8.370 nan 0.000 0.445 219 V N 3.121 123.061 119.914 0.043 0.000 2.267 219 V HA 0.023 4.146 4.120 0.005 0.000 0.254 219 V C 1.727 177.853 176.094 0.054 0.000 1.144 219 V CA -0.072 62.255 62.300 0.045 0.000 0.992 219 V CB -0.022 31.855 31.823 0.092 0.000 1.199 219 V HN 0.702 nan 8.190 nan 0.000 0.493 220 T N 0.693 115.271 114.554 0.041 0.000 3.035 220 T HA -0.073 4.281 4.350 0.005 0.000 0.268 220 T C 1.860 176.581 174.700 0.034 0.000 1.109 220 T CA 0.959 63.084 62.100 0.042 0.000 1.119 220 T CB 0.042 68.930 68.868 0.034 0.000 0.900 220 T HN 0.612 nan 8.240 nan 0.000 0.503 221 A N 1.471 124.305 122.820 0.023 0.000 2.070 221 A HA 0.424 4.747 4.320 0.005 0.000 0.220 221 A C 2.477 180.077 177.584 0.026 0.000 1.159 221 A CA 1.213 53.258 52.037 0.013 0.000 0.656 221 A CB -0.958 18.038 19.000 -0.008 0.000 0.800 221 A HN 0.736 nan 8.150 nan 0.000 0.453 222 A N -0.614 122.236 122.820 0.050 0.000 2.278 222 A HA 0.595 4.918 4.320 0.005 0.000 0.212 222 A C 1.187 178.820 177.584 0.081 0.000 1.213 222 A CA 0.496 52.575 52.037 0.071 0.000 0.840 222 A CB -0.931 18.130 19.000 0.101 0.000 0.866 222 A HN 0.975 nan 8.150 nan 0.000 0.489 223 A N -0.750 122.109 122.820 0.066 0.000 2.565 223 A HA 0.416 4.739 4.320 0.005 0.000 0.237 223 A C 1.655 179.277 177.584 0.063 0.000 1.053 223 A CA 0.712 52.791 52.037 0.069 0.000 0.755 223 A CB -0.624 18.405 19.000 0.048 0.000 0.980 223 A HN 1.976 nan 8.150 nan 0.000 0.506 224 G N 0.584 109.429 108.800 0.076 0.000 2.162 224 G HA2 -0.251 3.712 3.960 0.005 0.000 0.260 224 G HA3 -0.251 3.712 3.960 0.005 0.000 0.260 224 G C 0.329 175.276 174.900 0.079 0.000 0.976 224 G CA 0.383 45.516 45.100 0.055 0.000 0.655 224 G HN 1.226 nan 8.290 nan 0.000 0.533 225 c N -0.967 117.714 118.600 0.135 0.000 2.710 225 c HA 0.941 5.515 4.570 0.005 0.000 0.367 225 c C 0.038 174.333 174.090 0.342 0.000 1.315 225 c CA -0.898 55.535 56.329 0.172 0.000 1.764 225 c CB 1.768 44.352 42.510 0.122 0.000 2.182 225 c HN 0.544 nan 8.230 nan 0.000 0.491 226 W N 1.087 122.397 121.300 0.017 0.000 3.624 226 W HA 0.473 5.169 4.660 0.059 0.000 0.312 226 W C -0.585 175.947 176.519 0.022 0.000 1.203 226 W CA 0.270 57.624 57.345 0.014 0.000 1.225 226 W CB 1.651 31.106 29.460 -0.009 0.000 1.321 226 W HN 1.252 nan 8.180 nan 0.000 0.506 227 S N 1.787 117.213 115.700 -0.458 0.000 3.656 227 S HA -0.163 4.311 4.470 0.005 0.000 0.764 227 S C -1.889 172.632 174.600 -0.131 0.000 1.134 227 S CA -0.300 57.678 58.200 -0.370 0.000 1.138 227 S CB -1.116 61.963 63.200 -0.202 0.000 0.596 227 S HN 0.927 nan 8.310 nan 0.000 0.459 228 V N 1.956 121.807 119.914 -0.105 0.000 2.444 228 V HA 0.668 4.791 4.120 0.005 0.000 0.294 228 V C -0.253 175.848 176.094 0.012 0.000 1.022 228 V CA -0.499 61.756 62.300 -0.076 0.000 0.850 228 V CB 1.211 32.887 31.823 -0.244 0.000 0.992 228 V HN 0.780 nan 8.190 nan 0.000 0.426 229 I N 7.569 128.191 120.570 0.086 0.000 2.405 229 I HA 0.427 4.600 4.170 0.005 0.000 0.280 229 I C -2.427 173.724 176.117 0.056 0.000 1.027 229 I CA -1.894 59.460 61.300 0.090 0.000 1.161 229 I CB 1.595 39.686 38.000 0.151 0.000 1.300 229 I HN 0.417 nan 8.210 nan 0.000 0.463 230 P HA 0.109 nan 4.420 nan 0.000 0.269 230 P C -0.918 176.344 177.300 -0.063 0.000 1.209 230 P CA -0.398 62.728 63.100 0.044 0.000 0.776 230 P CB 0.436 32.162 31.700 0.043 0.000 0.876 231 Q N 3.545 123.275 119.800 -0.117 0.000 2.377 231 Q HA 0.162 4.505 4.340 0.005 0.000 0.249 231 Q C -1.672 174.382 176.000 0.090 0.000 1.005 231 Q CA -1.543 54.143 55.803 -0.195 0.000 0.912 231 Q CB 0.615 29.164 28.738 -0.316 0.000 1.223 231 Q HN 0.351 nan 8.270 nan 0.000 0.459 232 P HA -0.127 nan 4.420 nan 0.000 0.234 232 P C 0.415 177.802 177.300 0.145 0.000 1.167 232 P CA 0.878 64.068 63.100 0.150 0.000 0.763 232 P CB 0.216 32.002 31.700 0.142 0.000 0.835 233 N N -0.857 117.965 118.700 0.205 0.000 2.336 233 N HA 0.008 4.751 4.740 0.005 0.000 0.189 233 N C 0.300 175.880 175.510 0.116 0.000 1.113 233 N CA 0.213 53.352 53.050 0.149 0.000 0.858 233 N CB 0.116 38.698 38.487 0.159 0.000 0.970 233 N HN 0.081 nan 8.380 nan 0.000 0.471 234 R N 0.054 120.618 120.500 0.107 0.000 2.725 234 R HA 0.326 4.669 4.340 0.005 0.000 0.277 234 R C -1.941 174.401 176.300 0.070 0.000 0.987 234 R CA -1.587 54.558 56.100 0.075 0.000 0.901 234 R CB 2.337 32.673 30.300 0.060 0.000 1.207 234 R HN -0.096 nan 8.270 nan 0.000 0.463 235 P HA -0.123 nan 4.420 nan 0.000 0.219 235 P C -0.145 177.222 177.300 0.111 0.000 1.150 235 P CA 1.290 64.438 63.100 0.079 0.000 0.814 235 P CB 0.311 32.054 31.700 0.072 0.000 0.787 236 R N -1.737 118.825 120.500 0.103 0.000 2.583 236 R HA 0.523 4.867 4.340 0.005 0.000 0.282 236 R C -0.810 175.531 176.300 0.069 0.000 1.288 236 R CA -0.308 55.876 56.100 0.141 0.000 1.415 236 R CB -0.188 30.222 30.300 0.184 0.000 1.331 236 R HN -0.213 nan 8.270 nan 0.000 0.719 237 S N 1.271 117.001 115.700 0.050 0.000 2.542 237 S HA 0.831 5.304 4.470 0.005 0.000 0.293 237 S C -0.889 173.720 174.600 0.016 0.000 1.089 237 S CA -0.675 57.476 58.200 -0.082 0.000 0.961 237 S CB 1.283 64.419 63.200 -0.106 0.000 1.062 237 S HN 0.408 nan 8.310 nan 0.000 0.483 238 F N -0.846 119.039 119.950 -0.109 0.000 2.711 238 F HA 0.797 5.327 4.527 0.005 0.000 0.313 238 F C -1.253 174.471 175.800 -0.127 0.000 1.141 238 F CA -1.363 56.559 58.000 -0.130 0.000 0.941 238 F CB 1.008 39.956 39.000 -0.088 0.000 1.349 238 F HN 0.387 nan 8.300 nan 0.000 0.464 239 M N 1.120 120.786 119.600 0.109 0.000 2.716 239 M HA 0.682 5.165 4.480 0.005 0.000 0.307 239 M C -0.832 175.572 176.300 0.174 0.000 1.223 239 M CA -0.770 54.560 55.300 0.050 0.000 0.871 239 M CB 2.580 35.167 32.600 -0.021 0.000 1.739 239 M HN 0.848 nan 8.290 nan 0.000 0.475 240 T N 0.865 115.488 114.554 0.116 0.000 2.900 240 T HA 0.706 5.059 4.350 0.005 0.000 0.303 240 T C -1.474 173.269 174.700 0.071 0.000 1.142 240 T CA -0.627 61.538 62.100 0.108 0.000 1.007 240 T CB 1.125 70.069 68.868 0.127 0.000 1.156 240 T HN 0.527 nan 8.240 nan 0.000 0.490 241 I N 3.002 123.616 120.570 0.074 0.000 2.342 241 I HA 0.417 4.591 4.170 0.005 0.000 0.291 241 I C 0.193 176.365 176.117 0.093 0.000 1.010 241 I CA -0.592 60.744 61.300 0.060 0.000 1.308 241 I CB 0.839 38.856 38.000 0.028 0.000 1.400 241 I HN 0.567 nan 8.210 nan 0.000 0.488 242 c N 3.422 122.051 118.600 0.049 0.000 2.486 242 c HA 0.430 5.003 4.570 0.005 0.000 0.348 242 c C 1.844 175.915 174.090 -0.031 0.000 1.203 242 c CA -0.539 55.803 56.329 0.021 0.000 1.911 242 c CB 1.306 43.813 42.510 -0.005 0.000 2.340 242 c HN 1.000 nan 8.230 nan 0.000 0.511 243 G N 0.652 109.429 108.800 -0.037 0.000 2.535 243 G HA2 -0.163 3.801 3.960 0.005 0.000 0.218 243 G HA3 -0.163 3.801 3.960 0.005 0.000 0.218 243 G C 0.834 175.646 174.900 -0.146 0.000 1.122 243 G CA 1.215 46.268 45.100 -0.079 0.000 0.769 243 G HN 0.933 nan 8.290 nan 0.000 0.549 244 D N -0.775 119.532 120.400 -0.156 0.000 2.340 244 D HA 0.183 4.826 4.640 0.005 0.000 0.220 244 D C 1.698 177.794 176.300 -0.340 0.000 1.039 244 D CA 0.475 54.357 54.000 -0.197 0.000 0.866 244 D CB -0.563 40.157 40.800 -0.134 0.000 0.913 244 D HN 0.401 nan 8.370 nan 0.000 0.523 245 G N -0.955 107.541 108.800 -0.506 0.000 2.143 245 G HA2 -0.127 3.836 3.960 0.005 0.000 0.249 245 G HA3 -0.127 3.836 3.960 0.005 0.000 0.249 245 G C 0.528 175.049 174.900 -0.631 0.000 0.981 245 G CA 0.117 44.573 45.100 -1.073 0.000 0.665 245 G HN 0.840 nan 8.290 nan 0.000 0.528 246 G N -1.188 107.445 108.800 -0.279 0.000 2.820 246 G HA2 0.755 4.719 3.960 0.005 0.000 0.291 246 G HA3 0.755 4.719 3.960 0.005 0.000 0.291 246 G C -0.435 174.441 174.900 -0.041 0.000 1.323 246 G CA -1.154 43.876 45.100 -0.118 0.000 1.055 246 G HN 0.618 nan 8.290 nan 0.000 0.520 247 L N 0.068 121.288 121.223 -0.004 0.000 2.329 247 L HA 0.487 4.830 4.340 0.005 0.000 0.279 247 L C -0.799 176.073 176.870 0.002 0.000 1.014 247 L CA -0.859 53.989 54.840 0.014 0.000 0.814 247 L CB 1.907 43.994 42.059 0.047 0.000 1.257 247 L HN 0.322 nan 8.230 nan 0.000 0.424 248 L N 2.475 123.697 121.223 -0.000 0.000 2.282 248 L HA 0.517 4.860 4.340 0.005 0.000 0.288 248 L C -0.199 176.638 176.870 -0.055 0.000 1.033 248 L CA 0.418 55.244 54.840 -0.023 0.000 0.807 248 L CB 1.662 43.714 42.059 -0.012 0.000 1.209 248 L HN 0.480 nan 8.230 nan 0.000 0.423 249 T N 6.321 120.818 114.554 -0.094 0.000 2.829 249 T HA 0.606 4.959 4.350 0.005 0.000 0.282 249 T C -0.378 174.161 174.700 -0.268 0.000 0.990 249 T CA -0.270 61.726 62.100 -0.173 0.000 1.028 249 T CB 0.914 69.707 68.868 -0.125 0.000 0.951 249 T HN 0.329 nan 8.240 nan 0.000 0.460 250 I N 3.944 124.207 120.570 -0.512 0.000 2.436 250 I HA 0.373 4.547 4.170 0.005 0.000 0.289 250 I C -0.392 175.356 176.117 -0.615 0.000 1.010 250 I CA -0.899 60.028 61.300 -0.621 0.000 1.098 250 I CB 1.807 39.219 38.000 -0.980 0.000 1.266 250 I HN 0.548 nan 8.210 nan 0.000 0.434 251 N N 7.481 125.971 118.700 -0.350 0.000 2.446 251 N HA 0.479 5.222 4.740 0.005 0.000 0.265 251 N C -0.561 174.833 175.510 -0.193 0.000 0.975 251 N CA -0.484 52.423 53.050 -0.238 0.000 0.928 251 N CB 2.505 40.906 38.487 -0.144 0.000 1.160 251 N HN 0.435 nan 8.380 nan 0.000 0.495 252 L N 0.752 121.870 121.223 -0.174 0.000 2.399 252 L HA 0.482 4.825 4.340 0.005 0.000 0.266 252 L C 1.540 178.335 176.870 -0.126 0.000 1.114 252 L CA -0.689 54.042 54.840 -0.183 0.000 0.804 252 L CB 0.747 42.636 42.059 -0.283 0.000 1.146 252 L HN 0.432 nan 8.230 nan 0.000 0.451 253 G N 0.305 109.029 108.800 -0.125 0.000 2.588 253 G HA2 0.158 4.121 3.960 0.005 0.000 0.281 253 G HA3 0.158 4.121 3.960 0.005 0.000 0.281 253 G C 0.441 175.334 174.900 -0.010 0.000 1.236 253 G CA -0.388 44.678 45.100 -0.055 0.000 0.969 253 G HN 0.804 nan 8.290 nan 0.000 0.504 254 E N -0.204 120.035 120.200 0.066 0.000 2.333 254 E HA -0.128 4.225 4.350 0.005 0.000 0.198 254 E C 1.203 177.953 176.600 0.251 0.000 1.007 254 E CA 1.114 57.616 56.400 0.170 0.000 0.845 254 E CB 0.185 29.949 29.700 0.107 0.000 0.766 254 E HN 0.619 nan 8.360 nan 0.000 0.507 255 D N -1.005 119.466 120.400 0.119 0.000 2.339 255 D HA 0.038 4.681 4.640 0.005 0.000 0.217 255 D C 1.281 177.592 176.300 0.018 0.000 1.050 255 D CA 0.626 54.696 54.000 0.116 0.000 0.856 255 D CB 0.292 41.115 40.800 0.040 0.000 0.922 255 D HN 0.149 nan 8.370 nan 0.000 0.518 256 G N 0.259 108.873 108.800 -0.310 0.000 2.179 256 G HA2 -0.306 3.657 3.960 0.005 0.000 0.260 256 G HA3 -0.306 3.657 3.960 0.005 0.000 0.260 256 G C 0.224 174.861 174.900 -0.438 0.000 0.977 256 G CA 0.266 44.850 45.100 -0.859 0.000 0.641 256 G HN 0.467 nan 8.290 nan 0.000 0.533 257 K N -0.052 120.203 120.400 -0.242 0.000 2.090 257 K HA 0.567 4.890 4.320 0.005 0.000 0.250 257 K C 0.662 177.171 176.600 -0.152 0.000 1.004 257 K CA -0.741 55.449 56.287 -0.161 0.000 0.919 257 K CB 1.716 34.158 32.500 -0.096 0.000 1.045 257 K HN 0.007 nan 8.250 nan 0.000 0.471 258 V N 2.386 122.232 119.914 -0.115 0.000 2.485 258 V HA -0.035 4.089 4.120 0.005 0.000 0.287 258 V C 0.925 176.963 176.094 -0.094 0.000 1.022 258 V CA 0.539 62.772 62.300 -0.112 0.000 1.067 258 V CB 0.599 32.367 31.823 -0.091 0.000 0.967 258 V HN 0.997 nan 8.190 nan 0.000 0.479 259 A N 4.399 127.159 122.820 -0.100 0.000 1.973 259 A HA 0.411 4.735 4.320 0.005 0.000 0.210 259 A C 0.976 178.519 177.584 -0.068 0.000 1.200 259 A CA 0.846 52.839 52.037 -0.073 0.000 0.707 259 A CB 0.200 19.161 19.000 -0.066 0.000 0.862 259 A HN 0.997 nan 8.150 nan 0.000 0.461 260 S N -1.378 114.270 115.700 -0.087 0.000 2.615 260 S HA 0.598 5.072 4.470 0.005 0.000 0.269 260 S C -1.092 173.444 174.600 -0.106 0.000 1.161 260 S CA -0.345 57.808 58.200 -0.079 0.000 0.817 260 S CB 1.127 64.290 63.200 -0.062 0.000 1.131 260 S HN 0.857 nan 8.310 nan 0.000 0.467 261 Q N -0.345 119.401 119.800 -0.089 0.000 2.590 261 Q HA 0.808 5.151 4.340 0.005 0.000 0.295 261 Q C -1.593 174.364 176.000 -0.072 0.000 0.973 261 Q CA -0.987 54.754 55.803 -0.103 0.000 0.768 261 Q CB 1.768 30.447 28.738 -0.099 0.000 1.479 261 Q HN 1.350 nan 8.270 nan 0.000 0.419 262 S N 0.046 115.704 115.700 -0.070 0.000 2.547 262 S HA 0.669 5.142 4.470 0.005 0.000 0.270 262 S C -1.463 173.115 174.600 -0.037 0.000 1.150 262 S CA -1.015 57.159 58.200 -0.043 0.000 0.850 262 S CB 2.273 65.455 63.200 -0.030 0.000 1.118 262 S HN 0.802 nan 8.310 nan 0.000 0.461 263 R N 1.295 121.781 120.500 -0.023 0.000 2.480 263 R HA 0.605 4.948 4.340 0.005 0.000 0.306 263 R C 0.163 176.459 176.300 -0.007 0.000 0.958 263 R CA -0.308 55.781 56.100 -0.019 0.000 0.861 263 R CB 1.764 32.050 30.300 -0.023 0.000 1.171 263 R HN 1.001 nan 8.270 nan 0.000 0.445 264 S N 3.063 118.764 115.700 0.002 0.000 2.608 264 S HA 0.202 4.676 4.470 0.005 0.000 0.261 264 S C 0.054 174.654 174.600 0.000 0.000 1.314 264 S CA -0.519 57.691 58.200 0.017 0.000 0.992 264 S CB 0.887 64.111 63.200 0.040 0.000 0.935 264 S HN 0.579 nan 8.310 nan 0.000 0.564 265 K N 0.481 120.887 120.400 0.010 0.000 2.187 265 K HA 0.067 4.391 4.320 0.005 0.000 0.247 265 K C 0.474 177.061 176.600 -0.022 0.000 1.019 265 K CA -0.310 55.975 56.287 -0.003 0.000 0.893 265 K CB 0.152 32.661 32.500 0.015 0.000 1.025 265 K HN 0.692 nan 8.250 nan 0.000 0.500 266 Q N 1.786 121.554 119.800 -0.052 0.000 2.274 266 Q HA -0.100 4.243 4.340 0.005 0.000 0.280 266 Q C 0.576 176.541 176.000 -0.059 0.000 1.047 266 Q CA 0.239 55.976 55.803 -0.111 0.000 0.907 266 Q CB 0.642 29.299 28.738 -0.135 0.000 1.171 266 Q HN 0.579 nan 8.270 nan 0.000 0.381 267 M N 5.231 124.783 119.600 -0.079 0.000 2.299 267 M HA 0.122 4.606 4.480 0.005 0.000 0.264 267 M C -0.502 175.802 176.300 0.007 0.000 1.095 267 M CA 0.852 56.188 55.300 0.061 0.000 1.165 267 M CB 0.496 33.188 32.600 0.154 0.000 1.349 267 M HN 0.593 nan 8.290 nan 0.000 0.446 268 F N -1.539 118.207 119.950 -0.340 0.000 2.588 268 F HA 0.610 5.137 4.527 0.000 0.000 0.314 268 F C -0.525 175.119 175.800 -0.260 0.000 1.069 268 F CA -1.390 56.285 58.000 -0.541 0.000 0.931 268 F CB 0.957 39.347 39.000 -1.017 0.000 1.260 268 F HN -0.239 nan 8.300 nan 0.000 0.465 269 S N 1.845 117.480 115.700 -0.108 0.000 2.455 269 S HA 0.241 4.714 4.470 0.005 0.000 0.278 269 S C 0.838 175.393 174.600 -0.076 0.000 1.216 269 S CA -0.548 57.577 58.200 -0.125 0.000 1.055 269 S CB 0.672 63.864 63.200 -0.014 0.000 0.939 269 S HN 0.641 nan 8.310 nan 0.000 0.494 270 V N 6.428 126.194 119.914 -0.247 0.000 2.332 270 V HA -0.152 3.971 4.120 0.005 0.000 0.248 270 V C 2.543 178.599 176.094 -0.064 0.000 1.055 270 V CA 2.222 64.455 62.300 -0.112 0.000 1.038 270 V CB -0.606 31.097 31.823 -0.200 0.000 0.651 270 V HN 0.897 nan 8.190 nan 0.000 0.450 271 K N -0.499 119.858 120.400 -0.073 0.000 2.062 271 K HA -0.151 4.173 4.320 0.005 0.000 0.205 271 K C 1.590 178.183 176.600 -0.013 0.000 1.051 271 K CA 1.671 57.925 56.287 -0.054 0.000 0.941 271 K CB -0.022 32.447 32.500 -0.051 0.000 0.719 271 K HN 0.428 nan 8.250 nan 0.000 0.440 272 D N -0.338 120.072 120.400 0.016 0.000 2.355 272 D HA -0.008 4.635 4.640 0.005 0.000 0.206 272 D C -0.169 176.224 176.300 0.156 0.000 1.010 272 D CA 0.669 54.698 54.000 0.049 0.000 0.875 272 D CB 0.553 41.363 40.800 0.017 0.000 0.966 272 D HN 0.112 nan 8.370 nan 0.000 0.512 273 D N 0.245 120.752 120.400 0.178 0.000 3.118 273 D HA 0.130 4.774 4.640 0.005 0.000 0.286 273 D C -2.702 173.661 176.300 0.106 0.000 1.255 273 D CA -1.570 52.599 54.000 0.281 0.000 0.748 273 D CB 1.120 42.132 40.800 0.352 0.000 1.332 273 D HN -0.100 nan 8.370 nan 0.000 0.575 274 P HA 0.152 nan 4.420 nan 0.000 0.268 274 P C 0.409 177.428 177.300 -0.468 0.000 1.205 274 P CA -0.239 62.658 63.100 -0.338 0.000 0.771 274 P CB 0.802 32.048 31.700 -0.756 0.000 0.858 275 I N -0.940 119.183 120.570 -0.745 0.000 2.577 275 I HA 0.438 4.611 4.170 0.005 0.000 0.300 275 I C 0.035 176.000 176.117 -0.253 0.000 0.990 275 I CA -1.081 59.929 61.300 -0.483 0.000 1.283 275 I CB 0.317 37.845 38.000 -0.787 0.000 1.411 275 I HN -0.000 nan 8.210 nan 0.000 0.515 276 F N 3.744 123.699 119.950 0.008 0.000 2.471 276 F HA 0.217 4.750 4.527 0.009 0.000 0.353 276 F C 1.547 177.398 175.800 0.085 0.000 1.113 276 F CA -0.311 57.738 58.000 0.081 0.000 1.262 276 F CB 0.780 39.847 39.000 0.110 0.000 1.146 276 F HN 0.526 nan 8.300 nan 0.000 0.578 277 I N 0.333 121.042 120.570 0.233 0.000 2.761 277 I HA 0.153 4.327 4.170 0.005 0.000 0.261 277 I C 1.074 177.412 176.117 0.369 0.000 1.198 277 I CA 0.162 61.584 61.300 0.203 0.000 1.482 277 I CB -0.647 37.409 38.000 0.092 0.000 1.100 277 I HN 0.439 nan 8.210 nan 0.000 0.445 278 A N 4.480 127.529 122.820 0.380 0.000 2.484 278 A HA 0.362 4.685 4.320 0.005 0.000 0.268 278 A C -2.218 175.514 177.584 0.246 0.000 1.114 278 A CA -1.031 51.199 52.037 0.323 0.000 0.780 278 A CB -0.785 18.398 19.000 0.304 0.000 1.061 278 A HN 0.262 nan 8.150 nan 0.000 0.505 279 P HA 0.352 nan 4.420 nan 0.000 0.278 279 P C -0.552 176.675 177.300 -0.122 0.000 1.238 279 P CA -0.223 62.747 63.100 -0.216 0.000 0.794 279 P CB 1.398 33.017 31.700 -0.134 0.000 0.955 280 A N 3.830 126.538 122.820 -0.187 0.000 2.366 280 A HA 0.386 4.709 4.320 0.005 0.000 0.322 280 A C -0.450 177.131 177.584 -0.006 0.000 1.397 280 A CA -0.449 51.577 52.037 -0.020 0.000 0.984 280 A CB -0.698 18.338 19.000 0.059 0.000 1.149 280 A HN 0.514 nan 8.150 nan 0.000 0.540 281 L N 2.732 123.968 121.223 0.022 0.000 2.272 281 L HA 0.507 4.851 4.340 0.005 0.000 0.289 281 L C -0.386 176.526 176.870 0.070 0.000 1.032 281 L CA -0.054 54.811 54.840 0.040 0.000 0.810 281 L CB 1.055 43.154 42.059 0.067 0.000 1.205 281 L HN 0.675 nan 8.230 nan 0.000 0.422 282 D N 2.319 122.753 120.400 0.056 0.000 2.487 282 D HA 0.202 4.845 4.640 0.005 0.000 0.262 282 D C 0.675 177.007 176.300 0.054 0.000 1.130 282 D CA -0.382 53.639 54.000 0.035 0.000 1.038 282 D CB 1.651 42.448 40.800 -0.005 0.000 1.142 282 D HN 0.546 nan 8.370 nan 0.000 0.575 283 K N -0.630 119.777 120.400 0.012 0.000 2.097 283 K HA -0.138 4.186 4.320 0.005 0.000 0.205 283 K C 0.337 176.939 176.600 0.003 0.000 1.050 283 K CA 1.679 57.991 56.287 0.042 0.000 0.938 283 K CB 0.173 32.680 32.500 0.013 0.000 0.718 283 K HN 0.392 nan 8.250 nan 0.000 0.442 284 D N -0.763 119.474 120.400 -0.272 0.000 2.527 284 D HA 0.042 4.685 4.640 0.005 0.000 0.224 284 D C -0.529 174.915 176.300 -1.427 0.000 1.217 284 D CA -0.391 53.172 54.000 -0.728 0.000 0.819 284 D CB 0.206 40.805 40.800 -0.334 0.000 1.061 284 D HN 0.216 nan 8.370 nan 0.000 0.515 285 K N -1.146 118.650 120.400 -1.008 0.000 2.548 285 K HA 0.832 5.155 4.320 0.005 0.000 0.282 285 K C -1.681 174.772 176.600 -0.244 0.000 1.006 285 K CA -1.275 54.586 56.287 -0.710 0.000 0.892 285 K CB 1.969 34.221 32.500 -0.413 0.000 1.499 285 K HN -0.034 nan 8.250 nan 0.000 0.433 286 A N 1.292 124.022 122.820 -0.152 0.000 2.475 286 A HA 0.605 4.928 4.320 0.005 0.000 0.301 286 A C -1.451 175.795 177.584 -0.563 0.000 1.059 286 A CA -0.809 51.068 52.037 -0.268 0.000 0.710 286 A CB 1.032 20.006 19.000 -0.044 0.000 1.288 286 A HN 0.740 nan 8.150 nan 0.000 0.408 287 H N 0.340 119.239 119.070 -0.285 0.000 2.569 287 H HA 0.692 5.251 4.556 0.005 0.000 0.357 287 H C -1.618 173.385 175.328 -0.541 0.000 1.153 287 H CA -0.284 55.642 56.048 -0.203 0.000 1.193 287 H CB 1.611 31.353 29.762 -0.034 0.000 1.602 287 H HN 0.524 nan 8.280 nan 0.000 0.523 288 F N 0.456 120.532 119.950 0.209 0.000 2.578 288 F HA 0.300 4.831 4.527 0.006 0.000 0.311 288 F C 0.200 176.065 175.800 0.107 0.000 1.094 288 F CA -1.131 56.950 58.000 0.136 0.000 0.923 288 F CB 1.894 40.948 39.000 0.089 0.000 1.230 288 F HN 0.279 nan 8.300 nan 0.000 0.450 289 V N -0.148 119.920 119.914 0.258 0.000 2.713 289 V HA 0.890 5.013 4.120 0.005 0.000 0.307 289 V C -0.121 176.186 176.094 0.355 0.000 1.052 289 V CA -0.590 61.812 62.300 0.170 0.000 0.967 289 V CB 1.395 33.211 31.823 -0.013 0.000 1.019 289 V HN 0.859 nan 8.190 nan 0.000 0.459 290 S N 2.061 117.949 115.700 0.314 0.000 2.718 290 S HA 0.491 4.965 4.470 0.005 0.000 0.300 290 S C 0.526 175.357 174.600 0.385 0.000 1.117 290 S CA -0.604 57.792 58.200 0.327 0.000 1.002 290 S CB 1.068 64.462 63.200 0.323 0.000 1.092 290 S HN 0.709 nan 8.310 nan 0.000 0.542 291 Y N -0.439 119.775 120.300 -0.143 0.000 2.384 291 Y HA -0.132 4.417 4.550 -0.001 0.000 0.289 291 Y C 0.933 176.600 175.900 -0.389 0.000 1.152 291 Y CA 1.181 59.063 58.100 -0.363 0.000 1.258 291 Y CB -0.205 37.743 38.460 -0.853 0.000 0.979 291 Y HN 0.712 nan 8.280 nan 0.000 0.549 292 Y N -1.246 119.184 120.300 0.217 0.000 2.555 292 Y HA 0.338 4.892 4.550 0.007 0.000 0.259 292 Y C 1.429 177.379 175.900 0.083 0.000 1.179 292 Y CA 0.066 58.240 58.100 0.122 0.000 1.230 292 Y CB 0.874 39.396 38.460 0.104 0.000 1.146 292 Y HN 0.076 nan 8.280 nan 0.000 0.526 293 G N 0.493 109.392 108.800 0.165 0.000 2.132 293 G HA2 -0.257 3.706 3.960 0.005 0.000 0.228 293 G HA3 -0.257 3.706 3.960 0.005 0.000 0.228 293 G C -0.277 174.628 174.900 0.007 0.000 1.000 293 G CA -0.384 44.752 45.100 0.060 0.000 0.693 293 G HN 0.270 nan 8.290 nan 0.000 0.515 294 N N -0.598 118.122 118.700 0.033 0.000 2.495 294 N HA 0.614 5.357 4.740 0.005 0.000 0.280 294 N C 0.053 175.400 175.510 -0.273 0.000 1.168 294 N CA -0.178 52.794 53.050 -0.131 0.000 0.978 294 N CB 1.903 40.352 38.487 -0.063 0.000 1.191 294 N HN 0.136 nan 8.380 nan 0.000 0.497 295 V N 1.860 121.384 119.914 -0.651 0.000 2.495 295 V HA 0.415 4.538 4.120 0.005 0.000 0.298 295 V C -0.970 174.780 176.094 -0.573 0.000 1.031 295 V CA -0.662 61.228 62.300 -0.683 0.000 0.871 295 V CB 0.623 31.589 31.823 -1.428 0.000 0.988 295 V HN 0.484 nan 8.190 nan 0.000 0.432 296 Y N 1.514 121.827 120.300 0.022 0.000 2.509 296 Y HA 0.705 5.260 4.550 0.008 0.000 0.341 296 Y C 0.472 176.570 175.900 0.330 0.000 1.038 296 Y CA -0.488 57.728 58.100 0.193 0.000 1.089 296 Y CB 2.356 40.942 38.460 0.210 0.000 1.241 296 Y HN 0.570 nan 8.280 nan 0.000 0.468 297 S N 1.045 117.032 115.700 0.479 0.000 2.536 297 S HA 0.870 5.343 4.470 0.005 0.000 0.287 297 S C -1.424 173.368 174.600 0.319 0.000 1.101 297 S CA -0.568 57.855 58.200 0.371 0.000 0.950 297 S CB 0.912 64.334 63.200 0.369 0.000 1.056 297 S HN 0.757 nan 8.310 nan 0.000 0.481 298 A N 3.170 126.148 122.820 0.263 0.000 2.332 298 A HA 0.554 4.877 4.320 0.005 0.000 0.300 298 A C -1.055 176.634 177.584 0.175 0.000 1.153 298 A CA -0.606 51.601 52.037 0.284 0.000 0.764 298 A CB 0.815 20.072 19.000 0.428 0.000 1.174 298 A HN 0.715 nan 8.150 nan 0.000 0.467 299 D N 2.960 123.424 120.400 0.107 0.000 2.329 299 D HA 0.425 5.068 4.640 0.005 0.000 0.232 299 D C -0.502 175.819 176.300 0.036 0.000 1.088 299 D CA -0.299 53.672 54.000 -0.049 0.000 0.835 299 D CB 0.602 41.382 40.800 -0.033 0.000 1.078 299 D HN 0.412 nan 8.370 nan 0.000 0.495 300 F N 1.574 121.542 119.950 0.030 0.000 2.855 300 F HA 0.215 4.746 4.527 0.007 0.000 0.317 300 F C 1.627 177.438 175.800 0.019 0.000 1.169 300 F CA -0.680 57.336 58.000 0.027 0.000 1.299 300 F CB -0.343 38.676 39.000 0.032 0.000 0.962 300 F HN 0.169 nan 8.300 nan 0.000 0.506 301 S N -0.549 115.090 115.700 -0.102 0.000 2.442 301 S HA 0.172 4.646 4.470 0.005 0.000 0.236 301 S C 1.149 175.763 174.600 0.023 0.000 1.007 301 S CA 0.521 58.687 58.200 -0.056 0.000 0.965 301 S CB -0.652 62.499 63.200 -0.081 0.000 0.773 301 S HN 0.543 nan 8.310 nan 0.000 0.504 302 G N 0.059 108.887 108.800 0.046 0.000 2.667 302 G HA2 0.473 4.437 3.960 0.005 0.000 0.310 302 G HA3 0.473 4.437 3.960 0.005 0.000 0.310 302 G C -0.387 174.555 174.900 0.070 0.000 1.259 302 G CA -0.445 44.684 45.100 0.049 0.000 1.019 302 G HN 0.027 nan 8.290 nan 0.000 0.496 303 D N -0.052 120.377 120.400 0.048 0.000 2.178 303 D HA 0.117 4.760 4.640 0.005 0.000 0.201 303 D C 1.565 177.890 176.300 0.041 0.000 0.980 303 D CA 1.589 55.612 54.000 0.039 0.000 0.842 303 D CB 0.082 40.894 40.800 0.020 0.000 0.948 303 D HN 0.631 nan 8.370 nan 0.000 0.472 304 E N 0.277 120.503 120.200 0.044 0.000 2.216 304 E HA 0.475 4.828 4.350 0.005 0.000 0.279 304 E C -0.408 176.237 176.600 0.075 0.000 0.997 304 E CA -0.619 55.808 56.400 0.045 0.000 0.817 304 E CB 1.279 30.998 29.700 0.032 0.000 1.096 304 E HN -0.059 nan 8.360 nan 0.000 0.393 305 V N 3.738 123.705 119.914 0.088 0.000 2.488 305 V HA 0.239 4.362 4.120 0.005 0.000 0.277 305 V C 0.292 176.450 176.094 0.107 0.000 1.046 305 V CA -0.370 62.010 62.300 0.132 0.000 0.986 305 V CB 0.708 32.622 31.823 0.153 0.000 0.989 305 V HN 0.715 nan 8.190 nan 0.000 0.475 306 K N 4.134 124.600 120.400 0.110 0.000 2.213 306 K HA 0.631 4.954 4.320 0.005 0.000 0.270 306 K C -0.587 176.089 176.600 0.126 0.000 1.002 306 K CA -0.535 55.810 56.287 0.096 0.000 0.868 306 K CB 1.988 34.531 32.500 0.073 0.000 1.093 306 K HN 0.623 nan 8.250 nan 0.000 0.454 307 V N -0.502 119.491 119.914 0.131 0.000 2.667 307 V HA 0.666 4.789 4.120 0.005 0.000 0.308 307 V C -0.742 175.463 176.094 0.186 0.000 1.048 307 V CA -0.665 61.741 62.300 0.177 0.000 0.928 307 V CB 1.523 33.449 31.823 0.172 0.000 1.004 307 V HN 0.966 nan 8.190 nan 0.000 0.444 308 D N 0.699 121.247 120.400 0.245 0.000 2.643 308 D HA 0.844 5.488 4.640 0.005 0.000 0.283 308 D C -0.151 176.334 176.300 0.308 0.000 1.242 308 D CA 0.040 54.184 54.000 0.240 0.000 0.863 308 D CB 1.561 42.475 40.800 0.191 0.000 1.382 308 D HN 1.793 nan 8.370 nan 0.000 0.444 309 G N -0.688 108.241 108.800 0.215 0.000 2.423 309 G HA2 0.270 4.233 3.960 0.005 0.000 0.684 309 G HA3 0.270 4.233 3.960 0.005 0.000 0.684 309 G C -3.027 171.877 174.900 0.006 0.000 1.309 309 G CA -0.619 44.488 45.100 0.012 0.000 0.950 309 G HN 0.647 nan 8.290 nan 0.000 0.587 310 P HA 0.564 nan 4.420 nan 0.000 0.284 310 P C -0.361 176.880 177.300 -0.098 0.000 1.258 310 P CA -0.525 62.240 63.100 -0.558 0.000 0.824 310 P CB 0.763 32.179 31.700 -0.474 0.000 1.038 311 W N 0.106 121.286 121.300 -0.199 0.000 2.706 311 W HA 0.575 5.240 4.660 0.009 0.000 0.346 311 W C -0.885 175.595 176.519 -0.065 0.000 1.071 311 W CA -1.167 56.123 57.345 -0.092 0.000 1.206 311 W CB 0.621 30.047 29.460 -0.057 0.000 1.413 311 W HN 0.239 nan 8.180 nan 0.000 0.542 312 S N 1.196 117.026 115.700 0.216 0.000 2.562 312 S HA 0.301 4.774 4.470 0.005 0.000 0.275 312 S C 0.965 175.678 174.600 0.188 0.000 1.281 312 S CA -0.615 57.649 58.200 0.105 0.000 1.045 312 S CB 0.767 64.045 63.200 0.129 0.000 0.962 312 S HN 0.515 nan 8.310 nan 0.000 0.503 313 L N 4.095 125.343 121.223 0.042 0.000 2.551 313 L HA 0.186 4.529 4.340 0.005 0.000 0.228 313 L C -0.094 176.952 176.870 0.294 0.000 1.153 313 L CA 0.537 55.476 54.840 0.165 0.000 0.851 313 L CB -0.291 41.825 42.059 0.095 0.000 0.959 313 L HN 0.442 nan 8.230 nan 0.000 0.451 314 L N 0.433 121.796 121.223 0.235 0.000 2.322 314 L HA 0.325 4.668 4.340 0.005 0.000 0.281 314 L C -0.170 176.787 176.870 0.144 0.000 1.014 314 L CA -0.851 54.133 54.840 0.241 0.000 0.815 314 L CB 1.325 43.519 42.059 0.226 0.000 1.247 314 L HN 0.108 nan 8.230 nan 0.000 0.421 315 N N 0.234 118.986 118.700 0.086 0.000 2.418 315 N HA 0.120 4.863 4.740 0.005 0.000 0.283 315 N C 0.237 175.786 175.510 0.066 0.000 1.267 315 N CA -0.542 52.534 53.050 0.043 0.000 0.975 315 N CB 0.510 38.983 38.487 -0.023 0.000 1.167 315 N HN 0.397 nan 8.380 nan 0.000 0.581 316 D N -0.812 119.617 120.400 0.048 0.000 2.144 316 D HA -0.165 4.478 4.640 0.005 0.000 0.199 316 D C 1.294 177.641 176.300 0.079 0.000 0.984 316 D CA 1.139 55.175 54.000 0.060 0.000 0.834 316 D CB -0.164 40.661 40.800 0.041 0.000 0.955 316 D HN 0.793 nan 8.370 nan 0.000 0.465 317 E N 0.518 120.756 120.200 0.063 0.000 2.047 317 E HA -0.177 4.176 4.350 0.005 0.000 0.191 317 E C 1.261 177.960 176.600 0.166 0.000 0.987 317 E CA 1.060 57.511 56.400 0.086 0.000 0.799 317 E CB 0.189 29.912 29.700 0.038 0.000 0.752 317 E HN 0.100 nan 8.360 nan 0.000 0.449 318 D N 0.808 121.300 120.400 0.153 0.000 2.106 318 D HA -0.192 4.451 4.640 0.005 0.000 0.191 318 D C 1.904 178.436 176.300 0.387 0.000 0.997 318 D CA 1.364 55.550 54.000 0.309 0.000 0.834 318 D CB -0.209 40.752 40.800 0.268 0.000 0.956 318 D HN 0.193 nan 8.370 nan 0.000 0.448 319 K N 0.684 121.227 120.400 0.240 0.000 2.057 319 K HA -0.041 4.283 4.320 0.005 0.000 0.207 319 K C 2.169 178.868 176.600 0.165 0.000 1.049 319 K CA 1.178 57.579 56.287 0.190 0.000 0.931 319 K CB -0.139 32.440 32.500 0.131 0.000 0.714 319 K HN 0.048 nan 8.250 nan 0.000 0.440 320 A N 1.585 124.496 122.820 0.152 0.000 1.972 320 A HA -0.179 4.144 4.320 0.005 0.000 0.219 320 A C 1.555 179.217 177.584 0.129 0.000 1.169 320 A CA 1.522 53.632 52.037 0.121 0.000 0.635 320 A CB -0.193 18.869 19.000 0.104 0.000 0.810 320 A HN 0.196 nan 8.150 nan 0.000 0.446 321 K N -0.285 120.235 120.400 0.201 0.000 2.387 321 K HA 0.123 4.446 4.320 0.005 0.000 0.198 321 K C -0.156 176.468 176.600 0.040 0.000 1.022 321 K CA 0.037 56.414 56.287 0.150 0.000 1.128 321 K CB 0.172 32.840 32.500 0.281 0.000 0.853 321 K HN 0.413 nan 8.250 nan 0.000 0.523 322 N N 0.476 119.242 118.700 0.110 0.000 2.735 322 N HA -0.173 4.570 4.740 0.005 0.000 0.248 322 N C -1.291 174.213 175.510 -0.009 0.000 1.083 322 N CA 0.757 53.839 53.050 0.054 0.000 0.703 322 N CB -1.117 37.372 38.487 0.003 0.000 1.005 322 N HN 0.273 nan 8.380 nan 0.000 0.550 323 W N 0.685 121.986 121.300 0.002 0.000 2.251 323 W HA 0.315 4.978 4.660 0.005 0.000 0.327 323 W C 1.144 177.525 176.519 -0.229 0.000 1.361 323 W CA -0.143 57.132 57.345 -0.117 0.000 1.234 323 W CB 0.530 29.983 29.460 -0.011 0.000 1.212 323 W HN 0.040 nan 8.180 nan 0.000 0.557 324 V N 1.883 121.655 119.914 -0.237 0.000 3.159 324 V HA 0.689 4.813 4.120 0.005 0.000 0.308 324 V C -2.779 173.070 176.094 -0.408 0.000 1.190 324 V CA -3.567 58.576 62.300 -0.261 0.000 1.037 324 V CB 1.806 33.504 31.823 -0.209 0.000 1.060 324 V HN 0.217 nan 8.190 nan 0.000 0.437 325 P HA 0.585 nan 4.420 nan 0.000 0.272 325 P C -0.136 177.113 177.300 -0.086 0.000 1.230 325 P CA 0.390 63.336 63.100 -0.257 0.000 0.788 325 P CB 0.918 32.392 31.700 -0.377 0.000 0.949 326 G N -0.588 108.210 108.800 -0.004 0.000 2.742 326 G HA2 0.655 4.618 3.960 0.005 0.000 0.296 326 G HA3 0.655 4.618 3.960 0.005 0.000 0.296 326 G C -0.893 174.017 174.900 0.016 0.000 1.436 326 G CA -0.212 44.956 45.100 0.113 0.000 0.928 326 G HN 0.792 nan 8.290 nan 0.000 0.520 327 G N -0.556 108.222 108.800 -0.036 0.000 2.339 327 G HA2 0.351 4.315 3.960 0.005 0.000 0.275 327 G HA3 0.351 4.315 3.960 0.005 0.000 0.275 327 G C -0.595 174.226 174.900 -0.133 0.000 1.323 327 G CA 0.050 45.150 45.100 0.000 0.000 0.927 327 G HN 0.681 nan 8.290 nan 0.000 0.486 328 Y N -0.025 120.380 120.300 0.176 0.000 3.052 328 Y HA 0.395 4.943 4.550 -0.003 0.000 0.176 328 Y C 1.575 177.631 175.900 0.261 0.000 0.916 328 Y CA 0.189 58.385 58.100 0.161 0.000 1.720 328 Y CB 0.320 38.684 38.460 -0.159 0.000 1.299 328 Y HN 0.301 nan 8.280 nan 0.000 0.428 329 N N 2.944 121.843 118.700 0.332 0.000 3.124 329 N HA 0.125 4.869 4.740 0.005 0.000 0.284 329 N C 0.527 176.173 175.510 0.226 0.000 1.209 329 N CA 0.203 53.420 53.050 0.278 0.000 1.149 329 N CB 0.222 38.829 38.487 0.200 0.000 1.434 329 N HN 0.485 nan 8.380 nan 0.000 0.529 330 L N -0.842 120.479 121.223 0.164 0.000 2.607 330 L HA 0.295 4.638 4.340 0.005 0.000 0.228 330 L C 0.263 176.979 176.870 -0.256 0.000 1.123 330 L CA -0.012 54.863 54.840 0.058 0.000 0.890 330 L CB 0.227 42.282 42.059 -0.006 0.000 1.103 330 L HN -0.082 nan 8.230 nan 0.000 0.468 331 V N -2.562 117.269 119.914 -0.139 0.000 3.102 331 V HA 1.041 5.165 4.120 0.005 0.000 0.312 331 V C -0.098 175.962 176.094 -0.056 0.000 1.135 331 V CA 0.029 62.245 62.300 -0.140 0.000 1.022 331 V CB 1.214 32.988 31.823 -0.082 0.000 1.056 331 V HN 0.112 nan 8.190 nan 0.000 0.436 332 G N 0.707 109.511 108.800 0.007 0.000 2.704 332 G HA2 0.676 4.639 3.960 0.005 0.000 0.293 332 G HA3 0.676 4.639 3.960 0.005 0.000 0.293 332 G C -2.306 172.706 174.900 0.188 0.000 1.421 332 G CA -0.768 44.376 45.100 0.074 0.000 0.870 332 G HN 1.159 nan 8.290 nan 0.000 0.492 333 L N 1.006 122.334 121.223 0.175 0.000 2.409 333 L HA 0.522 4.865 4.340 0.005 0.000 0.272 333 L C -0.482 176.524 176.870 0.227 0.000 0.980 333 L CA -0.838 54.130 54.840 0.212 0.000 0.826 333 L CB 1.867 44.017 42.059 0.153 0.000 1.268 333 L HN 0.717 nan 8.230 nan 0.000 0.407 334 H N 5.045 124.245 119.070 0.217 0.000 2.761 334 H HA 0.287 4.846 4.556 0.005 0.000 0.284 334 H C 0.465 175.848 175.328 0.092 0.000 1.105 334 H CA -0.046 56.090 56.048 0.146 0.000 1.352 334 H CB 0.972 30.873 29.762 0.232 0.000 1.423 334 H HN 0.746 nan 8.280 nan 0.000 0.464 335 R N 3.026 123.405 120.500 -0.202 0.000 2.075 335 R HA -0.083 4.260 4.340 0.005 0.000 0.232 335 R C 2.224 178.442 176.300 -0.137 0.000 1.126 335 R CA 1.297 57.330 56.100 -0.112 0.000 0.963 335 R CB 0.039 30.285 30.300 -0.090 0.000 0.858 335 R HN 0.606 nan 8.270 nan 0.000 0.435 336 A N 0.907 123.548 122.820 -0.298 0.000 1.972 336 A HA -0.165 4.158 4.320 0.005 0.000 0.219 336 A C 2.139 179.727 177.584 0.006 0.000 1.169 336 A CA 1.961 53.914 52.037 -0.140 0.000 0.635 336 A CB -0.313 18.599 19.000 -0.146 0.000 0.810 336 A HN 0.435 nan 8.150 nan 0.000 0.446 337 S N -2.724 113.057 115.700 0.133 0.000 2.503 337 S HA 0.387 4.860 4.470 0.005 0.000 0.215 337 S C 1.495 176.156 174.600 0.102 0.000 1.003 337 S CA 1.138 59.447 58.200 0.183 0.000 0.910 337 S CB -0.106 63.283 63.200 0.316 0.000 0.790 337 S HN 1.897 nan 8.310 nan 0.000 0.514 338 G N 1.780 110.636 108.800 0.095 0.000 2.155 338 G HA2 -0.285 3.678 3.960 0.005 0.000 0.257 338 G HA3 -0.285 3.678 3.960 0.005 0.000 0.257 338 G C 0.075 174.991 174.900 0.027 0.000 0.983 338 G CA 0.090 45.223 45.100 0.055 0.000 0.676 338 G HN 0.585 nan 8.290 nan 0.000 0.528 339 R N -0.274 120.263 120.500 0.062 0.000 2.442 339 R HA 0.481 4.824 4.340 0.005 0.000 0.291 339 R C 0.520 176.751 176.300 -0.114 0.000 1.069 339 R CA 0.040 56.089 56.100 -0.085 0.000 1.022 339 R CB 0.671 30.890 30.300 -0.136 0.000 0.976 339 R HN 0.431 nan 8.270 nan 0.000 0.443 340 M N 3.489 122.952 119.600 -0.228 0.000 2.336 340 M HA 0.317 4.800 4.480 0.005 0.000 0.342 340 M C -1.549 174.536 176.300 -0.357 0.000 1.128 340 M CA -0.670 54.543 55.300 -0.145 0.000 1.016 340 M CB 1.084 33.635 32.600 -0.081 0.000 1.665 340 M HN 0.433 nan 8.290 nan 0.000 0.445 341 Y N 3.385 123.642 120.300 -0.073 0.000 2.360 341 Y HA 0.669 5.222 4.550 0.005 0.000 0.337 341 Y C -0.557 175.205 175.900 -0.229 0.000 1.039 341 Y CA -0.690 57.329 58.100 -0.137 0.000 1.109 341 Y CB 1.703 40.060 38.460 -0.171 0.000 1.201 341 Y HN 0.390 nan 8.280 nan 0.000 0.458 342 V N 3.762 123.595 119.914 -0.135 0.000 2.711 342 V HA 0.307 4.430 4.120 0.005 0.000 0.304 342 V C -0.826 175.133 176.094 -0.224 0.000 1.097 342 V CA -1.547 60.608 62.300 -0.243 0.000 0.906 342 V CB 1.500 33.217 31.823 -0.178 0.000 1.015 342 V HN 0.578 nan 8.190 nan 0.000 0.427 343 F N 5.039 124.929 119.950 -0.100 0.000 2.456 343 F HA 0.569 5.098 4.527 0.003 0.000 0.358 343 F C 0.548 176.240 175.800 -0.180 0.000 1.095 343 F CA 0.017 57.961 58.000 -0.094 0.000 1.216 343 F CB 0.860 39.832 39.000 -0.046 0.000 1.125 343 F HN 0.256 nan 8.300 nan 0.000 0.549 344 M N 4.258 123.867 119.600 0.015 0.000 2.572 344 M HA 0.376 4.859 4.480 0.005 0.000 0.299 344 M C -0.622 175.804 176.300 0.211 0.000 1.205 344 M CA -0.632 54.580 55.300 -0.147 0.000 0.876 344 M CB 2.484 34.559 32.600 -0.874 0.000 1.728 344 M HN 0.642 nan 8.290 nan 0.000 0.458 345 H N -0.283 118.838 119.070 0.085 0.000 2.996 345 H HA 0.660 5.219 4.556 0.005 0.000 0.368 345 H C -3.297 171.708 175.328 -0.538 0.000 1.185 345 H CA -1.759 54.216 56.048 -0.122 0.000 1.160 345 H CB 1.904 31.645 29.762 -0.036 0.000 1.820 345 H HN 0.284 nan 8.280 nan 0.000 0.547 346 P HA 0.056 nan 4.420 nan 0.000 0.277 346 P C -0.462 176.589 177.300 -0.415 0.000 1.271 346 P CA -0.048 62.347 63.100 -1.174 0.000 0.795 346 P CB 0.728 31.667 31.700 -1.269 0.000 1.101 347 D N -2.576 117.643 120.400 -0.303 0.000 2.723 347 D HA -0.127 4.516 4.640 0.005 0.000 0.236 347 D C 0.749 177.012 176.300 -0.062 0.000 1.138 347 D CA 1.290 55.220 54.000 -0.116 0.000 0.676 347 D CB -1.974 38.788 40.800 -0.064 0.000 1.069 347 D HN 0.638 nan 8.370 nan 0.000 0.430 348 G N 0.402 109.140 108.800 -0.103 0.000 2.491 348 G HA2 0.389 4.352 3.960 0.005 0.000 0.242 348 G HA3 0.389 4.352 3.960 0.005 0.000 0.242 348 G C 0.452 175.341 174.900 -0.019 0.000 1.266 348 G CA 0.237 45.289 45.100 -0.079 0.000 0.844 348 G HN 0.437 nan 8.290 nan 0.000 0.571 349 K N -0.110 120.276 120.400 -0.024 0.000 2.672 349 K HA 0.423 4.746 4.320 0.005 0.000 0.295 349 K C -1.072 175.541 176.600 0.020 0.000 1.042 349 K CA -1.059 55.245 56.287 0.027 0.000 0.869 349 K CB 0.861 33.368 32.500 0.013 0.000 1.541 349 K HN 0.348 nan 8.250 nan 0.000 0.396 350 E N 0.220 120.462 120.200 0.071 0.000 2.558 350 E HA 0.224 4.577 4.350 0.005 0.000 0.255 350 E C 0.792 177.414 176.600 0.037 0.000 0.968 350 E CA 2.313 58.764 56.400 0.085 0.000 0.939 350 E CB -0.144 29.612 29.700 0.092 0.000 0.921 350 E HN 0.861 nan 8.360 nan 0.000 0.477 351 G N 2.940 111.782 108.800 0.070 0.000 2.179 351 G HA2 -0.267 3.696 3.960 0.005 0.000 0.220 351 G HA3 -0.267 3.696 3.960 0.005 0.000 0.220 351 G C 0.735 175.465 174.900 -0.283 0.000 0.990 351 G CA 0.526 45.616 45.100 -0.016 0.000 0.646 351 G HN 0.903 nan 8.290 nan 0.000 0.517 352 T N -1.500 112.799 114.554 -0.424 0.000 3.134 352 T HA 0.224 4.577 4.350 0.005 0.000 0.260 352 T C 1.794 176.142 174.700 -0.587 0.000 1.027 352 T CA 0.902 62.363 62.100 -1.065 0.000 0.913 352 T CB -0.508 67.659 68.868 -1.169 0.000 1.046 352 T HN 0.719 nan 8.240 nan 0.000 0.553 353 H N 1.171 120.026 119.070 -0.358 0.000 2.545 353 H HA 0.217 4.772 4.556 -0.001 0.000 0.282 353 H C 0.942 176.226 175.328 -0.074 0.000 1.020 353 H CA 0.494 56.385 56.048 -0.262 0.000 1.243 353 H CB -0.109 29.111 29.762 -0.904 0.000 1.377 353 H HN 0.410 nan 8.280 nan 0.000 0.581 354 K N 0.270 120.461 120.400 -0.347 0.000 2.414 354 K HA 0.154 4.478 4.320 0.005 0.000 0.204 354 K C -0.603 175.978 176.600 -0.032 0.000 1.026 354 K CA -0.549 55.568 56.287 -0.283 0.000 1.108 354 K CB 0.517 32.750 32.500 -0.446 0.000 0.855 354 K HN -0.069 nan 8.250 nan 0.000 0.517 355 F N 2.544 122.281 119.950 -0.355 0.000 2.563 355 F HA 0.102 4.630 4.527 0.002 0.000 0.363 355 F C -1.718 173.893 175.800 -0.316 0.000 1.123 355 F CA -2.788 54.958 58.000 -0.422 0.000 1.307 355 F CB -0.222 38.278 39.000 -0.833 0.000 1.115 355 F HN -0.081 nan 8.300 nan 0.000 0.592 356 P HA 0.074 nan 4.420 nan 0.000 0.267 356 P C -1.013 176.225 177.300 -0.103 0.000 1.201 356 P CA -0.200 62.810 63.100 -0.150 0.000 0.775 356 P CB 0.398 31.993 31.700 -0.176 0.000 0.854 357 A N 2.433 125.155 122.820 -0.164 0.000 2.491 357 A HA 0.379 4.703 4.320 0.005 0.000 0.261 357 A C 1.489 179.113 177.584 0.066 0.000 1.101 357 A CA 0.413 52.437 52.037 -0.021 0.000 0.772 357 A CB -0.460 18.460 19.000 -0.133 0.000 1.043 357 A HN 0.587 nan 8.150 nan 0.000 0.501 358 A N 2.767 125.697 122.820 0.185 0.000 1.929 358 A HA 0.155 4.478 4.320 0.005 0.000 0.216 358 A C 0.842 178.615 177.584 0.314 0.000 1.176 358 A CA 1.205 53.379 52.037 0.228 0.000 0.628 358 A CB -0.031 19.119 19.000 0.250 0.000 0.816 358 A HN 0.828 nan 8.150 nan 0.000 0.444 359 E N -1.651 118.777 120.200 0.381 0.000 2.429 359 E HA 0.571 4.925 4.350 0.005 0.000 0.276 359 E C -1.623 175.172 176.600 0.325 0.000 0.953 359 E CA -0.721 55.898 56.400 0.366 0.000 0.787 359 E CB 1.890 31.882 29.700 0.487 0.000 1.307 359 E HN 0.250 nan 8.360 nan 0.000 0.458 360 I N 1.510 122.276 120.570 0.326 0.000 2.321 360 I HA 0.312 4.485 4.170 0.005 0.000 0.291 360 I C -0.791 175.548 176.117 0.371 0.000 0.998 360 I CA -0.700 60.774 61.300 0.290 0.000 1.227 360 I CB 0.580 38.695 38.000 0.191 0.000 1.368 360 I HN 0.233 nan 8.210 nan 0.000 0.466 361 W N 5.572 126.850 121.300 -0.036 0.000 2.449 361 W HA 0.543 5.208 4.660 0.009 0.000 0.331 361 W C -0.500 175.914 176.519 -0.174 0.000 1.119 361 W CA -1.016 56.260 57.345 -0.115 0.000 1.240 361 W CB 1.042 30.419 29.460 -0.139 0.000 1.251 361 W HN 0.005 nan 8.180 nan 0.000 0.576 362 V N 5.598 125.495 119.914 -0.028 0.000 2.378 362 V HA 0.404 4.527 4.120 0.005 0.000 0.288 362 V C -0.048 175.920 176.094 -0.211 0.000 1.016 362 V CA -0.906 61.216 62.300 -0.297 0.000 0.840 362 V CB 1.008 32.637 31.823 -0.324 0.000 0.994 362 V HN 0.335 nan 8.190 nan 0.000 0.431 363 M N 3.360 122.834 119.600 -0.209 0.000 2.364 363 M HA 0.452 4.935 4.480 0.005 0.000 0.334 363 M C -0.487 175.750 176.300 -0.106 0.000 1.107 363 M CA -0.666 54.594 55.300 -0.068 0.000 0.988 363 M CB 1.601 34.252 32.600 0.086 0.000 1.673 363 M HN 0.560 nan 8.290 nan 0.000 0.441 364 D N 2.438 122.781 120.400 -0.094 0.000 2.336 364 D HA 0.120 4.763 4.640 0.005 0.000 0.249 364 D C 0.946 177.171 176.300 -0.126 0.000 1.213 364 D CA 0.168 54.103 54.000 -0.108 0.000 0.870 364 D CB 1.179 41.910 40.800 -0.115 0.000 1.076 364 D HN 0.755 nan 8.370 nan 0.000 0.483 365 T N 1.134 115.623 114.554 -0.109 0.000 3.085 365 T HA -0.036 4.317 4.350 0.005 0.000 0.263 365 T C 1.465 176.037 174.700 -0.214 0.000 1.127 365 T CA 0.662 62.678 62.100 -0.139 0.000 1.103 365 T CB 0.224 68.970 68.868 -0.203 0.000 0.921 365 T HN 0.314 nan 8.240 nan 0.000 0.510 366 K N 1.453 121.753 120.400 -0.167 0.000 2.021 366 K HA -0.007 4.316 4.320 0.005 0.000 0.205 366 K C 2.759 179.221 176.600 -0.230 0.000 1.047 366 K CA 1.677 57.867 56.287 -0.160 0.000 0.943 366 K CB -0.420 32.020 32.500 -0.099 0.000 0.725 366 K HN 0.535 nan 8.250 nan 0.000 0.439 367 T N -1.089 113.331 114.554 -0.224 0.000 3.067 367 T HA 0.067 4.420 4.350 0.005 0.000 0.261 367 T C 0.471 174.963 174.700 -0.348 0.000 1.110 367 T CA 0.158 62.117 62.100 -0.235 0.000 1.113 367 T CB -0.190 68.579 68.868 -0.165 0.000 0.917 367 T HN 0.169 nan 8.240 nan 0.000 0.499 368 K N 0.703 120.790 120.400 -0.521 0.000 3.129 368 K HA -0.128 4.195 4.320 0.005 0.000 0.273 368 K C -0.598 175.800 176.600 -0.336 0.000 1.123 368 K CA 0.521 56.278 56.287 -0.883 0.000 0.800 368 K CB -1.169 30.578 32.500 -1.255 0.000 1.238 368 K HN 0.513 nan 8.250 nan 0.000 0.492 369 Q N 0.454 120.146 119.800 -0.181 0.000 2.413 369 Q HA 0.326 4.670 4.340 0.005 0.000 0.276 369 Q C -0.392 175.567 176.000 -0.068 0.000 1.099 369 Q CA -0.855 54.895 55.803 -0.088 0.000 0.814 369 Q CB 2.042 30.711 28.738 -0.114 0.000 1.379 369 Q HN 0.209 nan 8.270 nan 0.000 0.436 370 R N 0.860 121.307 120.500 -0.089 0.000 2.442 370 R HA 0.154 4.498 4.340 0.005 0.000 0.291 370 R C 0.861 177.054 176.300 -0.178 0.000 1.069 370 R CA 0.152 56.159 56.100 -0.155 0.000 1.022 370 R CB 0.427 30.537 30.300 -0.317 0.000 0.976 370 R HN 0.553 nan 8.270 nan 0.000 0.443 371 V N 0.803 120.617 119.914 -0.167 0.000 3.621 371 V HA 0.515 4.638 4.120 0.005 0.000 0.263 371 V C 0.258 176.262 176.094 -0.151 0.000 1.272 371 V CA 0.643 62.853 62.300 -0.149 0.000 1.080 371 V CB 0.144 31.892 31.823 -0.124 0.000 0.816 371 V HN 0.706 nan 8.190 nan 0.000 0.451 372 A N 1.200 123.914 122.820 -0.176 0.000 2.612 372 A HA 0.891 5.214 4.320 0.005 0.000 0.293 372 A C -0.799 176.670 177.584 -0.191 0.000 1.075 372 A CA -0.831 51.114 52.037 -0.154 0.000 0.680 372 A CB 1.518 20.467 19.000 -0.085 0.000 1.279 372 A HN 0.658 nan 8.150 nan 0.000 0.411 373 R N 0.541 120.941 120.500 -0.166 0.000 2.548 373 R HA 0.802 5.145 4.340 0.005 0.000 0.280 373 R C -1.258 175.042 176.300 0.000 0.000 1.061 373 R CA -0.526 55.500 56.100 -0.123 0.000 0.915 373 R CB 1.184 31.249 30.300 -0.392 0.000 1.210 373 R HN 1.245 nan 8.270 nan 0.000 0.442 374 I N -2.018 118.612 120.570 0.099 0.000 3.095 374 I HA 0.617 4.790 4.170 0.005 0.000 0.310 374 I C -2.841 173.378 176.117 0.170 0.000 1.196 374 I CA -3.335 58.033 61.300 0.113 0.000 0.985 374 I CB 2.628 40.687 38.000 0.099 0.000 1.250 374 I HN 0.341 nan 8.210 nan 0.000 0.446 375 P HA 0.110 nan 4.420 nan 0.000 0.264 375 P C 0.646 178.063 177.300 0.196 0.000 1.183 375 P CA 0.187 63.396 63.100 0.181 0.000 0.763 375 P CB 0.766 32.556 31.700 0.151 0.000 0.807 376 G N 2.990 111.903 108.800 0.187 0.000 2.623 376 G HA2 -0.122 3.842 3.960 0.005 0.000 0.214 376 G HA3 -0.122 3.842 3.960 0.005 0.000 0.214 376 G C 0.437 175.392 174.900 0.092 0.000 1.138 376 G CA -0.227 44.969 45.100 0.159 0.000 0.794 376 G HN 0.534 nan 8.290 nan 0.000 0.535 377 R N 0.153 120.706 120.500 0.088 0.000 3.627 377 R HA -0.159 4.184 4.340 0.005 0.000 0.281 377 R C -0.168 176.118 176.300 -0.023 0.000 1.140 377 R CA 0.607 56.736 56.100 0.049 0.000 0.761 377 R CB -2.007 28.349 30.300 0.092 0.000 1.181 377 R HN 0.394 nan 8.270 nan 0.000 0.472 378 D N -2.712 117.656 120.400 -0.053 0.000 2.811 378 D HA -0.211 4.432 4.640 0.005 0.000 0.231 378 D C 0.329 176.506 176.300 -0.204 0.000 1.157 378 D CA 1.628 55.558 54.000 -0.116 0.000 0.716 378 D CB -1.010 39.733 40.800 -0.095 0.000 1.077 378 D HN 0.677 nan 8.370 nan 0.000 0.428 379 A N -0.296 122.337 122.820 -0.311 0.000 2.386 379 A HA 0.477 4.800 4.320 0.005 0.000 0.248 379 A C 1.363 178.461 177.584 -0.809 0.000 1.082 379 A CA -0.033 51.692 52.037 -0.520 0.000 0.789 379 A CB 0.548 19.219 19.000 -0.548 0.000 1.025 379 A HN 0.270 nan 8.150 nan 0.000 0.490 380 L N 0.395 121.317 121.223 -0.501 0.000 2.653 380 L HA 0.193 4.537 4.340 0.005 0.000 0.230 380 L C 0.466 177.421 176.870 0.142 0.000 1.055 380 L CA 0.435 55.161 54.840 -0.191 0.000 0.880 380 L CB 0.441 42.516 42.059 0.027 0.000 1.195 380 L HN 0.627 nan 8.230 nan 0.000 0.492 381 S N 0.268 116.095 115.700 0.213 0.000 2.569 381 S HA 0.787 5.261 4.470 0.005 0.000 0.280 381 S C -0.648 174.216 174.600 0.440 0.000 1.111 381 S CA -0.640 57.785 58.200 0.375 0.000 0.887 381 S CB 2.497 65.789 63.200 0.153 0.000 1.095 381 S HN 0.163 nan 8.310 nan 0.000 0.476 382 M N 0.009 119.796 119.600 0.311 0.000 2.716 382 M HA 0.856 5.339 4.480 0.005 0.000 0.278 382 M C -0.997 175.368 176.300 0.108 0.000 1.281 382 M CA -0.571 54.843 55.300 0.190 0.000 0.814 382 M CB 2.073 34.698 32.600 0.042 0.000 1.719 382 M HN 0.507 nan 8.290 nan 0.000 0.457 383 T N 0.602 115.214 114.554 0.097 0.000 2.889 383 T HA 0.688 5.041 4.350 0.005 0.000 0.315 383 T C -1.895 172.904 174.700 0.165 0.000 1.291 383 T CA -0.642 61.534 62.100 0.127 0.000 1.028 383 T CB 1.638 70.598 68.868 0.154 0.000 1.235 383 T HN 0.605 nan 8.240 nan 0.000 0.491 384 I N 2.964 123.614 120.570 0.133 0.000 2.474 384 I HA 0.446 4.620 4.170 0.005 0.000 0.294 384 I C -0.304 175.811 176.117 -0.004 0.000 1.005 384 I CA -0.735 60.597 61.300 0.054 0.000 1.113 384 I CB 1.705 39.705 38.000 -0.000 0.000 1.289 384 I HN 0.761 nan 8.210 nan 0.000 0.436 385 D N 4.063 124.318 120.400 -0.242 0.000 2.414 385 D HA 0.260 4.903 4.640 0.005 0.000 0.232 385 D C 0.826 176.974 176.300 -0.254 0.000 1.070 385 D CA -0.311 53.388 54.000 -0.500 0.000 0.839 385 D CB 1.300 41.319 40.800 -1.302 0.000 1.079 385 D HN 0.267 nan 8.370 nan 0.000 0.521 386 Q N 2.223 121.926 119.800 -0.161 0.000 2.230 386 Q HA -0.107 4.236 4.340 0.005 0.000 0.202 386 Q C 1.237 177.176 176.000 -0.102 0.000 0.963 386 Q CA 1.115 56.846 55.803 -0.120 0.000 0.866 386 Q CB 0.077 28.745 28.738 -0.117 0.000 0.931 386 Q HN 0.586 nan 8.270 nan 0.000 0.452 387 Q N -0.093 119.633 119.800 -0.122 0.000 2.269 387 Q HA 0.014 4.357 4.340 0.005 0.000 0.201 387 Q C 1.146 177.105 176.000 -0.069 0.000 0.946 387 Q CA 0.904 56.659 55.803 -0.080 0.000 0.877 387 Q CB 0.313 29.012 28.738 -0.066 0.000 0.963 387 Q HN 0.047 nan 8.270 nan 0.000 0.472 388 R N 0.103 120.526 120.500 -0.128 0.000 2.476 388 R HA 0.230 4.574 4.340 0.005 0.000 0.276 388 R C -0.707 175.558 176.300 -0.059 0.000 0.941 388 R CA -0.072 55.979 56.100 -0.081 0.000 1.088 388 R CB 0.392 30.635 30.300 -0.096 0.000 1.216 388 R HN 0.113 nan 8.270 nan 0.000 0.533 389 N N 0.936 119.613 118.700 -0.038 0.000 2.727 389 N HA -0.202 4.541 4.740 0.005 0.000 0.251 389 N C -1.085 174.401 175.510 -0.039 0.000 1.040 389 N CA 0.930 54.005 53.050 0.040 0.000 0.712 389 N CB -1.179 37.359 38.487 0.086 0.000 0.912 389 N HN 0.235 nan 8.380 nan 0.000 0.545 390 L N -0.231 120.927 121.223 -0.109 0.000 2.333 390 L HA 0.677 5.020 4.340 0.005 0.000 0.263 390 L C 0.241 177.091 176.870 -0.033 0.000 1.014 390 L CA -0.706 54.093 54.840 -0.068 0.000 0.820 390 L CB 2.231 44.224 42.059 -0.110 0.000 1.352 390 L HN 0.142 nan 8.230 nan 0.000 0.421 391 M N 2.747 122.376 119.600 0.048 0.000 2.326 391 M HA 0.559 5.042 4.480 0.005 0.000 0.306 391 M C -1.935 174.491 176.300 0.209 0.000 1.054 391 M CA -0.457 54.870 55.300 0.046 0.000 0.922 391 M CB 1.877 34.362 32.600 -0.192 0.000 1.632 391 M HN 0.457 nan 8.290 nan 0.000 0.436 392 L N 3.782 125.118 121.223 0.188 0.000 2.322 392 L HA 0.710 5.053 4.340 0.005 0.000 0.279 392 L C 0.124 177.100 176.870 0.177 0.000 1.036 392 L CA -0.664 54.248 54.840 0.120 0.000 0.807 392 L CB 1.942 43.948 42.059 -0.089 0.000 1.226 392 L HN 0.812 nan 8.230 nan 0.000 0.433 393 T N 0.529 115.224 114.554 0.235 0.000 2.916 393 T HA 0.774 5.127 4.350 0.005 0.000 0.292 393 T C -1.013 173.766 174.700 0.130 0.000 1.064 393 T CA -0.799 61.467 62.100 0.277 0.000 1.011 393 T CB 2.223 71.346 68.868 0.425 0.000 1.152 393 T HN 0.361 nan 8.240 nan 0.000 0.510 394 L N 1.979 123.254 121.223 0.087 0.000 2.505 394 L HA 0.573 4.916 4.340 0.005 0.000 0.266 394 L C -0.577 176.258 176.870 -0.059 0.000 0.954 394 L CA -0.350 54.489 54.840 -0.002 0.000 0.852 394 L CB 2.073 44.130 42.059 -0.003 0.000 1.282 394 L HN 0.883 nan 8.230 nan 0.000 0.403 395 D N 1.982 122.336 120.400 -0.078 0.000 2.363 395 D HA 0.395 5.038 4.640 0.005 0.000 0.214 395 D C 1.111 177.348 176.300 -0.105 0.000 1.093 395 D CA 0.574 54.509 54.000 -0.107 0.000 0.837 395 D CB 0.775 41.517 40.800 -0.096 0.000 0.948 395 D HN 0.935 nan 8.370 nan 0.000 0.507 396 G N -0.888 107.852 108.800 -0.100 0.000 2.352 396 G HA2 -0.159 3.804 3.960 0.005 0.000 0.204 396 G HA3 -0.159 3.804 3.960 0.005 0.000 0.204 396 G C 1.066 175.919 174.900 -0.079 0.000 1.004 396 G CA 0.054 45.087 45.100 -0.110 0.000 0.648 396 G HN 0.762 nan 8.290 nan 0.000 0.491 397 G N -0.193 108.568 108.800 -0.065 0.000 2.599 397 G HA2 0.412 4.376 3.960 0.005 0.000 0.196 397 G HA3 0.412 4.376 3.960 0.005 0.000 0.196 397 G C 0.083 174.951 174.900 -0.054 0.000 1.148 397 G CA 0.707 45.781 45.100 -0.044 0.000 0.809 397 G HN 0.579 nan 8.290 nan 0.000 0.764 398 N N -0.440 118.219 118.700 -0.068 0.000 2.269 398 N HA 0.596 5.339 4.740 0.005 0.000 0.304 398 N C -1.422 174.035 175.510 -0.088 0.000 1.072 398 N CA -0.547 52.451 53.050 -0.086 0.000 0.802 398 N CB 3.323 41.768 38.487 -0.070 0.000 1.348 398 N HN -0.109 nan 8.380 nan 0.000 0.484 399 V N 1.997 121.839 119.914 -0.120 0.000 2.384 399 V HA 0.361 4.484 4.120 0.005 0.000 0.287 399 V C -0.589 175.450 176.094 -0.093 0.000 1.020 399 V CA -0.855 61.382 62.300 -0.105 0.000 0.850 399 V CB 1.071 32.799 31.823 -0.159 0.000 0.987 399 V HN 0.684 nan 8.190 nan 0.000 0.436 400 N N 3.407 122.078 118.700 -0.048 0.000 2.430 400 N HA 0.525 5.268 4.740 0.005 0.000 0.292 400 N C -0.869 174.574 175.510 -0.110 0.000 1.051 400 N CA -0.344 52.639 53.050 -0.113 0.000 0.917 400 N CB 2.547 40.988 38.487 -0.077 0.000 1.164 400 N HN 0.362 nan 8.380 nan 0.000 0.484 401 V N 3.015 122.806 119.914 -0.204 0.000 2.384 401 V HA 0.385 4.509 4.120 0.005 0.000 0.287 401 V C -0.937 175.029 176.094 -0.215 0.000 1.020 401 V CA -0.600 61.646 62.300 -0.091 0.000 0.850 401 V CB 0.151 31.985 31.823 0.017 0.000 0.987 401 V HN 0.510 nan 8.190 nan 0.000 0.436 402 Y N 1.618 121.940 120.300 0.036 0.000 2.446 402 Y HA 0.479 5.032 4.550 0.005 0.000 0.345 402 Y C 0.081 175.985 175.900 0.007 0.000 0.984 402 Y CA -1.020 57.094 58.100 0.023 0.000 1.058 402 Y CB 1.670 40.135 38.460 0.008 0.000 1.220 402 Y HN 0.649 nan 8.280 nan 0.000 0.455 403 D N 3.661 124.163 120.400 0.170 0.000 2.317 403 D HA 0.178 4.821 4.640 0.005 0.000 0.252 403 D C 0.161 176.501 176.300 0.067 0.000 1.174 403 D CA -0.157 53.899 54.000 0.092 0.000 0.866 403 D CB 0.652 41.498 40.800 0.076 0.000 1.127 403 D HN 0.595 nan 8.370 nan 0.000 0.467 404 I N 0.948 121.510 120.570 -0.013 0.000 3.762 404 I HA 0.192 4.365 4.170 0.005 0.000 0.333 404 I C 0.995 177.018 176.117 -0.158 0.000 1.566 404 I CA -0.466 60.787 61.300 -0.078 0.000 1.129 404 I CB 0.199 38.079 38.000 -0.200 0.000 1.218 404 I HN 0.196 nan 8.210 nan 0.000 0.456 405 S N -0.286 115.365 115.700 -0.082 0.000 2.474 405 S HA 0.062 4.535 4.470 0.005 0.000 0.235 405 S C 0.767 175.332 174.600 -0.058 0.000 0.997 405 S CA 0.380 58.537 58.200 -0.071 0.000 0.949 405 S CB -0.343 62.854 63.200 -0.006 0.000 0.766 405 S HN 0.719 nan 8.310 nan 0.000 0.517 406 Q N 0.219 119.995 119.800 -0.041 0.000 2.416 406 Q HA 0.384 4.727 4.340 0.005 0.000 0.279 406 Q C -2.257 173.730 176.000 -0.022 0.000 1.101 406 Q CA -2.621 53.167 55.803 -0.025 0.000 0.830 406 Q CB 1.384 30.119 28.738 -0.004 0.000 1.402 406 Q HN -0.032 nan 8.270 nan 0.000 0.445 407 P HA -0.214 nan 4.420 nan 0.000 0.216 407 P C -0.353 176.940 177.300 -0.011 0.000 1.154 407 P CA 1.394 64.474 63.100 -0.034 0.000 0.865 407 P CB 0.276 31.947 31.700 -0.049 0.000 0.789 408 E N 0.057 120.257 120.200 -0.000 0.000 2.152 408 E HA 0.161 4.514 4.350 0.005 0.000 0.285 408 E C -2.242 174.390 176.600 0.054 0.000 1.043 408 E CA -2.649 53.763 56.400 0.020 0.000 0.839 408 E CB 0.454 30.161 29.700 0.012 0.000 1.069 408 E HN 0.054 nan 8.360 nan 0.000 0.399 409 P HA 0.053 nan 4.420 nan 0.000 0.269 409 P C -1.110 176.298 177.300 0.180 0.000 1.209 409 P CA -0.021 63.144 63.100 0.108 0.000 0.776 409 P CB 0.552 32.253 31.700 0.003 0.000 0.876 410 K N 2.232 122.766 120.400 0.224 0.000 2.413 410 K HA 0.363 4.686 4.320 0.005 0.000 0.257 410 K C -0.671 176.052 176.600 0.204 0.000 0.946 410 K CA -1.034 55.368 56.287 0.192 0.000 0.823 410 K CB 1.625 34.187 32.500 0.103 0.000 1.109 410 K HN 0.342 nan 8.250 nan 0.000 0.427 411 L N 4.681 125.977 121.223 0.121 0.000 2.361 411 L HA 0.132 4.475 4.340 0.005 0.000 0.278 411 L C 0.710 177.508 176.870 -0.119 0.000 1.113 411 L CA 0.427 55.153 54.840 -0.190 0.000 0.849 411 L CB 0.120 42.063 42.059 -0.192 0.000 1.155 411 L HN 0.680 nan 8.230 nan 0.000 0.452 412 L N 4.854 125.990 121.223 -0.145 0.000 2.221 412 L HA 0.280 4.623 4.340 0.005 0.000 0.202 412 L C 0.828 177.660 176.870 -0.063 0.000 1.074 412 L CA 0.230 55.037 54.840 -0.055 0.000 0.795 412 L CB -0.291 41.770 42.059 0.004 0.000 0.960 412 L HN 0.783 nan 8.230 nan 0.000 0.458 413 R N -1.524 118.912 120.500 -0.107 0.000 2.780 413 R HA 0.427 4.771 4.340 0.005 0.000 0.280 413 R C -1.555 174.673 176.300 -0.119 0.000 1.016 413 R CA -0.728 55.321 56.100 -0.085 0.000 0.854 413 R CB 1.184 31.461 30.300 -0.038 0.000 1.293 413 R HN -0.303 nan 8.270 nan 0.000 0.483 414 T N 1.505 116.003 114.554 -0.093 0.000 2.861 414 T HA 0.508 4.862 4.350 0.005 0.000 0.287 414 T C -0.324 174.323 174.700 -0.089 0.000 1.003 414 T CA -0.644 61.397 62.100 -0.098 0.000 0.977 414 T CB 1.116 69.933 68.868 -0.085 0.000 0.996 414 T HN 0.379 nan 8.240 nan 0.000 0.448 415 I N 3.444 123.942 120.570 -0.120 0.000 2.307 415 I HA 0.251 4.425 4.170 0.005 0.000 0.289 415 I C 0.333 176.353 176.117 -0.162 0.000 1.021 415 I CA -0.755 60.447 61.300 -0.163 0.000 1.224 415 I CB 0.800 38.626 38.000 -0.290 0.000 1.376 415 I HN 0.429 nan 8.210 nan 0.000 0.470 416 E N 4.974 125.110 120.200 -0.106 0.000 2.283 416 E HA 0.285 4.638 4.350 0.005 0.000 0.278 416 E C 0.888 177.446 176.600 -0.070 0.000 1.027 416 E CA -0.140 56.214 56.400 -0.078 0.000 0.843 416 E CB 1.458 31.129 29.700 -0.048 0.000 1.062 416 E HN 0.879 nan 8.360 nan 0.000 0.401 417 G N 2.264 111.032 108.800 -0.054 0.000 2.198 417 G HA2 -0.319 3.645 3.960 0.005 0.000 0.257 417 G HA3 -0.319 3.645 3.960 0.005 0.000 0.257 417 G C 0.882 175.795 174.900 0.021 0.000 1.042 417 G CA 0.391 45.481 45.100 -0.016 0.000 0.791 417 G HN 0.613 nan 8.290 nan 0.000 0.502 418 A N -1.366 121.422 122.820 -0.053 0.000 2.066 418 A HA 0.702 5.025 4.320 0.005 0.000 0.218 418 A C 1.504 179.276 177.584 0.314 0.000 1.157 418 A CA 2.110 54.129 52.037 -0.030 0.000 0.670 418 A CB 0.033 18.819 19.000 -0.357 0.000 0.804 418 A HN 2.392 nan 8.150 nan 0.000 0.453 419 A N -1.804 121.124 122.820 0.181 0.000 2.586 419 A HA 0.610 4.933 4.320 0.005 0.000 0.290 419 A C 0.057 177.695 177.584 0.089 0.000 1.086 419 A CA -0.092 52.063 52.037 0.196 0.000 0.665 419 A CB 0.190 19.239 19.000 0.082 0.000 1.279 419 A HN 0.076 nan 8.150 nan 0.000 0.423 420 E N -0.333 119.911 120.200 0.073 0.000 2.166 420 E HA 0.355 4.708 4.350 0.005 0.000 0.192 420 E C 0.469 177.066 176.600 -0.006 0.000 0.967 420 E CA 0.948 57.369 56.400 0.035 0.000 0.840 420 E CB 0.463 30.197 29.700 0.056 0.000 0.795 420 E HN 0.884 nan 8.360 nan 0.000 0.470 421 A N 1.288 124.091 122.820 -0.027 0.000 3.124 421 A HA 0.305 4.628 4.320 0.005 0.000 0.295 421 A C -0.821 176.696 177.584 -0.111 0.000 1.199 421 A CA -0.428 51.566 52.037 -0.070 0.000 0.845 421 A CB 1.026 20.004 19.000 -0.037 0.000 1.381 421 A HN -0.004 nan 8.150 nan 0.000 0.537 422 S N 1.113 116.742 115.700 -0.119 0.000 2.482 422 S HA 0.705 5.178 4.470 0.005 0.000 0.303 422 S C 0.177 174.670 174.600 -0.178 0.000 1.091 422 S CA -0.495 57.622 58.200 -0.138 0.000 1.057 422 S CB 0.756 63.903 63.200 -0.088 0.000 1.031 422 S HN 0.579 nan 8.310 nan 0.000 0.485 423 L N 3.753 124.841 121.223 -0.225 0.000 3.014 423 L HA 0.465 4.809 4.340 0.005 0.000 0.263 423 L C 0.318 177.100 176.870 -0.148 0.000 1.207 423 L CA 0.023 54.709 54.840 -0.256 0.000 1.017 423 L CB 0.295 42.055 42.059 -0.498 0.000 1.360 423 L HN 0.622 nan 8.230 nan 0.000 0.560 424 Q N 0.924 120.664 119.800 -0.099 0.000 2.280 424 Q HA 0.438 4.782 4.340 0.005 0.000 0.259 424 Q C -2.031 173.960 176.000 -0.015 0.000 0.964 424 Q CA -0.139 55.641 55.803 -0.040 0.000 0.844 424 Q CB 3.536 32.248 28.738 -0.044 0.000 1.334 424 Q HN -0.059 nan 8.270 nan 0.000 0.423 425 V N 3.587 123.505 119.914 0.006 0.000 2.823 425 V HA 0.658 4.782 4.120 0.005 0.000 0.312 425 V C -1.694 174.406 176.094 0.011 0.000 1.072 425 V CA -0.126 62.170 62.300 -0.005 0.000 0.937 425 V CB 2.396 34.186 31.823 -0.056 0.000 1.013 425 V HN 0.911 nan 8.190 nan 0.000 0.430 426 Q N 4.036 123.850 119.800 0.024 0.000 2.340 426 Q HA 0.484 4.828 4.340 0.005 0.000 0.276 426 Q C -1.715 174.341 176.000 0.093 0.000 1.048 426 Q CA -0.476 55.383 55.803 0.094 0.000 0.832 426 Q CB 2.904 31.724 28.738 0.137 0.000 1.373 426 Q HN 0.695 nan 8.270 nan 0.000 0.409 427 F N 0.951 120.977 119.950 0.126 0.000 2.410 427 F HA 0.097 4.627 4.527 0.005 0.000 0.334 427 F C 1.036 176.993 175.800 0.262 0.000 1.134 427 F CA -0.111 57.982 58.000 0.155 0.000 1.227 427 F CB 0.538 39.579 39.000 0.067 0.000 1.194 427 F HN 0.451 nan 8.300 nan 0.000 0.571 428 H N 4.367 123.717 119.070 0.466 0.000 2.929 428 H HA 0.107 4.666 4.556 0.006 0.000 0.317 428 H C -2.243 173.245 175.328 0.268 0.000 1.031 428 H CA -1.576 54.721 56.048 0.416 0.000 1.466 428 H CB 0.844 30.828 29.762 0.370 0.000 1.482 428 H HN 0.207 nan 8.280 nan 0.000 0.561 429 P HA 0.001 nan 4.420 nan 0.000 0.268 429 P C -0.754 176.677 177.300 0.219 0.000 1.204 429 P CA -0.108 63.073 63.100 0.134 0.000 0.768 429 P CB 0.885 32.592 31.700 0.012 0.000 0.842 430 V N 3.055 123.048 119.914 0.132 0.000 2.540 430 V HA 0.610 4.733 4.120 0.005 0.000 0.302 430 V C 1.012 177.137 176.094 0.052 0.000 1.035 430 V CA 0.595 62.957 62.300 0.103 0.000 0.873 430 V CB 0.769 32.641 31.823 0.081 0.000 0.992 430 V HN 1.035 nan 8.190 nan 0.000 0.428 431 G N 4.025 112.854 108.800 0.048 0.000 2.574 431 G HA2 0.154 4.117 3.960 0.005 0.000 0.286 431 G HA3 0.154 4.117 3.960 0.005 0.000 0.286 431 G C 1.062 175.974 174.900 0.021 0.000 1.212 431 G CA 0.617 45.734 45.100 0.028 0.000 0.979 431 G HN 2.359 nan 8.290 nan 0.000 0.557 432 G N -3.110 105.696 108.800 0.011 0.000 2.194 432 G HA2 -0.015 3.948 3.960 0.005 0.000 0.236 432 G HA3 -0.015 3.948 3.960 0.005 0.000 0.236 432 G C 0.913 175.820 174.900 0.012 0.000 0.987 432 G CA 1.491 46.596 45.100 0.008 0.000 0.635 432 G HN 1.964 nan 8.290 nan 0.000 0.520 433 T N 0.000 114.562 114.554 0.014 0.000 3.816 433 T HA 0.000 4.353 4.350 0.005 0.000 0.228 433 T CA 0.000 62.109 62.100 0.015 0.000 1.349 433 T CB 0.000 68.877 68.868 0.014 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658