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 2agl_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 0.000 176.609 176.600 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 29.705 29.700 0.008 0.000 0.812 75 V N 1.927 121.853 119.914 0.020 0.000 2.623 75 V HA 0.316 4.439 4.120 0.004 0.000 0.304 75 V C -0.874 175.243 176.094 0.037 0.000 1.054 75 V CA -0.800 61.516 62.300 0.026 0.000 0.882 75 V CB 1.662 33.501 31.823 0.026 0.000 1.002 75 V HN 0.559 nan 8.190 nan 0.000 0.424 76 L N 5.605 126.851 121.223 0.038 0.000 2.367 76 L HA 0.686 5.028 4.340 0.004 0.000 0.275 76 L C 0.461 177.374 176.870 0.072 0.000 1.129 76 L CA 1.021 55.892 54.840 0.052 0.000 0.839 76 L CB 1.106 43.190 42.059 0.042 0.000 1.133 76 L HN 0.967 nan 8.230 nan 0.000 0.453 77 T N 1.754 116.383 114.554 0.125 0.000 2.906 77 T HA 0.893 5.246 4.350 0.004 0.000 0.295 77 T C -0.021 174.788 174.700 0.181 0.000 1.061 77 T CA -0.264 61.919 62.100 0.138 0.000 1.000 77 T CB 1.548 70.522 68.868 0.176 0.000 1.103 77 T HN 0.789 nan 8.240 nan 0.000 0.486 78 G N -1.044 107.777 108.800 0.033 0.000 2.971 78 G HA2 0.616 4.579 3.960 0.004 0.000 0.235 78 G HA3 0.616 4.579 3.960 0.004 0.000 0.235 78 G C 0.828 175.559 174.900 -0.283 0.000 1.351 78 G CA -0.540 44.562 45.100 0.002 0.000 1.039 78 G HN 1.995 nan 8.290 nan 0.000 0.563 79 G N -1.685 107.013 108.800 -0.170 0.000 2.159 79 G HA2 -0.221 3.741 3.960 0.004 0.000 0.256 79 G HA3 -0.221 3.741 3.960 0.004 0.000 0.256 79 G C 0.356 175.115 174.900 -0.234 0.000 0.977 79 G CA 0.484 45.465 45.100 -0.198 0.000 0.652 79 G HN 0.796 nan 8.290 nan 0.000 0.531 80 H N 0.605 119.691 119.070 0.027 0.000 2.551 80 H HA 0.551 5.109 4.556 0.004 0.000 0.358 80 H C 0.507 175.849 175.328 0.023 0.000 1.151 80 H CA 0.515 56.575 56.048 0.020 0.000 1.374 80 H CB 1.352 31.123 29.762 0.015 0.000 1.473 80 H HN 0.213 nan 8.280 nan 0.000 0.574 81 S N 0.648 116.435 115.700 0.144 0.000 2.652 81 S HA 0.159 4.631 4.470 0.004 0.000 0.270 81 S C 0.313 174.951 174.600 0.063 0.000 1.243 81 S CA -0.897 57.354 58.200 0.084 0.000 0.999 81 S CB 1.343 64.576 63.200 0.056 0.000 0.973 81 S HN 0.301 nan 8.310 nan 0.000 0.544 82 V N 3.025 122.958 119.914 0.032 0.000 2.720 82 V HA -0.034 4.089 4.120 0.004 0.000 0.307 82 V C 1.620 177.698 176.094 -0.026 0.000 1.071 82 V CA 0.793 63.086 62.300 -0.012 0.000 1.199 82 V CB 0.789 32.596 31.823 -0.027 0.000 0.900 82 V HN 1.134 nan 8.190 nan 0.000 0.494 83 S N 3.201 118.872 115.700 -0.048 0.000 2.436 83 S HA 0.181 4.654 4.470 0.004 0.000 0.228 83 S C 0.807 175.376 174.600 -0.052 0.000 1.014 83 S CA 0.394 58.566 58.200 -0.046 0.000 0.950 83 S CB 0.073 63.239 63.200 -0.056 0.000 0.784 83 S HN 1.080 nan 8.310 nan 0.000 0.504 84 A N 2.924 125.703 122.820 -0.068 0.000 2.306 84 A HA 0.759 5.081 4.320 0.004 0.000 0.330 84 A C -2.538 175.001 177.584 -0.074 0.000 1.146 84 A CA -2.217 49.776 52.037 -0.074 0.000 0.827 84 A CB 0.505 19.450 19.000 -0.091 0.000 1.178 84 A HN 0.326 nan 8.150 nan 0.000 0.490 85 P HA 0.112 nan 4.420 nan 0.000 0.274 85 P C 0.185 177.424 177.300 -0.102 0.000 1.246 85 P CA -0.080 62.977 63.100 -0.071 0.000 0.795 85 P CB 0.632 32.302 31.700 -0.050 0.000 1.006 86 Q N 0.581 120.287 119.800 -0.156 0.000 2.112 86 Q HA -0.211 4.131 4.340 0.004 0.000 0.206 86 Q C 1.798 177.720 176.000 -0.130 0.000 0.987 86 Q CA 1.713 57.321 55.803 -0.326 0.000 0.858 86 Q CB -0.187 28.242 28.738 -0.515 0.000 0.905 86 Q HN 0.615 nan 8.270 nan 0.000 0.420 87 E N 0.338 120.532 120.200 -0.011 0.000 2.463 87 E HA -0.166 4.187 4.350 0.004 0.000 0.201 87 E C 0.621 177.338 176.600 0.194 0.000 1.045 87 E CA 0.867 57.335 56.400 0.113 0.000 0.872 87 E CB -0.134 29.616 29.700 0.084 0.000 0.797 87 E HN 0.304 nan 8.360 nan 0.000 0.538 88 N N 0.529 119.267 118.700 0.063 0.000 2.353 88 N HA 0.067 4.810 4.740 0.004 0.000 0.185 88 N C -0.051 175.517 175.510 0.096 0.000 1.098 88 N CA 0.109 53.133 53.050 -0.044 0.000 0.872 88 N CB 0.332 38.724 38.487 -0.158 0.000 0.970 88 N HN 0.144 nan 8.380 nan 0.000 0.467 89 R N 0.672 121.258 120.500 0.144 0.000 2.486 89 R HA 0.543 4.885 4.340 0.004 0.000 0.286 89 R C 0.083 176.410 176.300 0.045 0.000 0.999 89 R CA -0.507 55.603 56.100 0.016 0.000 0.993 89 R CB 1.554 31.789 30.300 -0.108 0.000 1.084 89 R HN 0.111 nan 8.270 nan 0.000 0.487 90 I N -1.748 118.705 120.570 -0.195 0.000 3.042 90 I HA 0.510 4.682 4.170 0.004 0.000 0.310 90 I C -1.412 174.395 176.117 -0.517 0.000 1.117 90 I CA -1.306 59.833 61.300 -0.268 0.000 1.003 90 I CB 2.092 39.948 38.000 -0.239 0.000 1.228 90 I HN 0.444 nan 8.210 nan 0.000 0.443 91 Y N 3.010 123.326 120.300 0.026 0.000 2.326 91 Y HA 0.593 5.145 4.550 0.004 0.000 0.331 91 Y C -0.493 175.422 175.900 0.025 0.000 0.962 91 Y CA -0.952 57.171 58.100 0.039 0.000 1.167 91 Y CB 2.137 40.606 38.460 0.016 0.000 1.148 91 Y HN 0.271 nan 8.280 nan 0.000 0.463 92 V N 5.199 125.215 119.914 0.171 0.000 2.328 92 V HA 0.229 4.351 4.120 0.004 0.000 0.278 92 V C -0.058 176.062 176.094 0.044 0.000 1.021 92 V CA -0.724 61.639 62.300 0.106 0.000 0.838 92 V CB 1.118 33.037 31.823 0.160 0.000 0.999 92 V HN 0.705 nan 8.190 nan 0.000 0.447 93 M N 4.857 124.449 119.600 -0.014 0.000 2.201 93 M HA 0.328 4.810 4.480 0.004 0.000 0.345 93 M C -0.349 175.870 176.300 -0.135 0.000 1.352 93 M CA -0.200 55.051 55.300 -0.083 0.000 1.218 93 M CB 0.043 32.588 32.600 -0.092 0.000 1.512 93 M HN 0.572 nan 8.290 nan 0.000 0.447 94 D N 2.322 122.603 120.400 -0.197 0.000 2.380 94 D HA 0.166 4.809 4.640 0.004 0.000 0.230 94 D C 0.868 177.073 176.300 -0.159 0.000 1.154 94 D CA 0.170 54.053 54.000 -0.194 0.000 0.859 94 D CB 0.989 41.599 40.800 -0.318 0.000 1.045 94 D HN 0.746 nan 8.370 nan 0.000 0.495 95 S N 2.170 117.793 115.700 -0.128 0.000 2.423 95 S HA -0.133 4.340 4.470 0.004 0.000 0.231 95 S C 1.117 175.685 174.600 -0.054 0.000 1.014 95 S CA 0.461 58.597 58.200 -0.105 0.000 0.965 95 S CB -0.442 62.715 63.200 -0.073 0.000 0.785 95 S HN 0.516 nan 8.310 nan 0.000 0.495 96 V N 1.613 121.515 119.914 -0.020 0.000 5.830 96 V HA -0.233 3.890 4.120 0.004 0.000 0.274 96 V C 0.787 176.900 176.094 0.032 0.000 0.632 96 V CA 0.948 63.263 62.300 0.025 0.000 0.594 96 V CB -3.006 28.839 31.823 0.037 0.000 0.249 96 V HN 0.595 nan 8.190 nan 0.000 0.697 97 F N 0.674 120.560 119.950 -0.106 0.000 2.192 97 F HA -0.202 4.319 4.527 -0.011 0.000 0.301 97 F C 2.100 177.820 175.800 -0.133 0.000 1.079 97 F CA 2.459 60.389 58.000 -0.117 0.000 1.303 97 F CB 0.071 39.000 39.000 -0.118 0.000 1.024 97 F HN 0.346 nan 8.300 nan 0.000 0.494 98 M N -1.084 118.463 119.600 -0.089 0.000 2.358 98 M HA -0.139 4.343 4.480 0.004 0.000 0.264 98 M C 0.151 175.980 176.300 -0.785 0.000 1.064 98 M CA 1.520 56.606 55.300 -0.358 0.000 1.093 98 M CB -0.902 31.520 32.600 -0.297 0.000 1.401 98 M HN 0.123 nan 8.290 nan 0.000 0.440 99 H N -0.582 118.451 119.070 -0.061 0.000 2.597 99 H HA 0.181 4.741 4.556 0.006 0.000 0.225 99 H C 0.673 175.971 175.328 -0.049 0.000 1.422 99 H CA -0.416 55.605 56.048 -0.044 0.000 1.335 99 H CB 0.251 30.005 29.762 -0.013 0.000 1.783 99 H HN 0.089 nan 8.280 nan 0.000 0.513 100 L N 2.001 123.185 121.223 -0.065 0.000 2.353 100 L HA -0.090 4.252 4.340 0.004 0.000 0.220 100 L C 2.275 179.152 176.870 0.012 0.000 1.133 100 L CA 1.829 56.598 54.840 -0.119 0.000 0.798 100 L CB -0.378 41.492 42.059 -0.314 0.000 0.922 100 L HN 0.434 nan 8.230 nan 0.000 0.445 101 T N -4.113 110.553 114.554 0.186 0.000 3.113 101 T HA -0.109 4.243 4.350 0.004 0.000 0.263 101 T C 1.234 176.001 174.700 0.112 0.000 1.143 101 T CA 0.883 63.118 62.100 0.225 0.000 1.090 101 T CB -0.307 68.674 68.868 0.188 0.000 0.922 101 T HN 0.506 nan 8.240 nan 0.000 0.521 102 E N 1.835 122.080 120.200 0.075 0.000 2.989 102 E HA 0.225 4.577 4.350 0.004 0.000 0.207 102 E C -0.061 176.548 176.600 0.015 0.000 0.989 102 E CA -0.377 56.054 56.400 0.052 0.000 1.186 102 E CB 0.465 30.201 29.700 0.060 0.000 1.141 102 E HN 0.639 nan 8.360 nan 0.000 0.454 103 S N 1.239 116.921 115.700 -0.030 0.000 2.569 103 S HA 0.241 4.713 4.470 0.004 0.000 0.274 103 S C 0.230 174.781 174.600 -0.082 0.000 1.353 103 S CA -0.423 57.729 58.200 -0.080 0.000 1.023 103 S CB 1.065 64.186 63.200 -0.132 0.000 0.876 103 S HN 0.392 nan 8.310 nan 0.000 0.540 104 R N -0.501 119.918 120.500 -0.135 0.000 2.712 104 R HA 0.472 4.815 4.340 0.004 0.000 0.272 104 R C -2.230 173.943 176.300 -0.212 0.000 1.032 104 R CA -0.900 55.115 56.100 -0.142 0.000 0.874 104 R CB 0.401 30.659 30.300 -0.070 0.000 1.256 104 R HN 0.495 nan 8.270 nan 0.000 0.468 105 V N 2.417 122.245 119.914 -0.143 0.000 2.407 105 V HA 0.351 4.473 4.120 0.004 0.000 0.278 105 V C -0.287 175.840 176.094 0.055 0.000 1.037 105 V CA -0.681 61.578 62.300 -0.068 0.000 0.900 105 V CB 0.909 32.719 31.823 -0.021 0.000 0.983 105 V HN 0.557 nan 8.190 nan 0.000 0.459 106 H N 3.142 122.290 119.070 0.130 0.000 2.517 106 H HA 0.494 5.054 4.556 0.006 0.000 0.317 106 H C -0.385 174.955 175.328 0.019 0.000 1.080 106 H CA -0.674 55.467 56.048 0.154 0.000 1.301 106 H CB 1.784 31.791 29.762 0.407 0.000 1.425 106 H HN 0.403 nan 8.280 nan 0.000 0.471 107 V N 5.568 125.378 119.914 -0.174 0.000 2.383 107 V HA 0.222 4.344 4.120 0.004 0.000 0.275 107 V C -0.430 175.345 176.094 -0.531 0.000 1.036 107 V CA -0.534 61.560 62.300 -0.343 0.000 0.889 107 V CB 0.049 31.674 31.823 -0.330 0.000 0.985 107 V HN 0.606 nan 8.190 nan 0.000 0.459 108 Y N 1.449 121.590 120.300 -0.266 0.000 2.570 108 Y HA 0.450 5.002 4.550 0.003 0.000 0.345 108 Y C 0.131 175.944 175.900 -0.145 0.000 1.014 108 Y CA -0.906 57.099 58.100 -0.160 0.000 1.063 108 Y CB 1.835 40.264 38.460 -0.052 0.000 1.272 108 Y HN 0.550 nan 8.280 nan 0.000 0.477 109 D N 1.369 121.815 120.400 0.076 0.000 2.313 109 D HA 0.013 4.656 4.640 0.004 0.000 0.239 109 D C 0.300 176.618 176.300 0.031 0.000 1.142 109 D CA -0.247 53.749 54.000 -0.008 0.000 0.847 109 D CB 0.679 41.442 40.800 -0.062 0.000 1.082 109 D HN 0.616 nan 8.370 nan 0.000 0.480 110 Y N 1.863 122.179 120.300 0.027 0.000 2.509 110 Y HA -0.060 4.493 4.550 0.004 0.000 0.293 110 Y C 1.927 177.844 175.900 0.028 0.000 1.133 110 Y CA 1.262 59.371 58.100 0.015 0.000 1.283 110 Y CB -0.666 37.805 38.460 0.019 0.000 1.001 110 Y HN 0.291 nan 8.280 nan 0.000 0.555 111 T N -1.624 112.649 114.554 -0.469 0.000 3.023 111 T HA -0.057 4.296 4.350 0.004 0.000 0.266 111 T C 1.001 175.633 174.700 -0.114 0.000 1.093 111 T CA 1.048 62.952 62.100 -0.326 0.000 1.129 111 T CB -0.443 68.192 68.868 -0.388 0.000 0.899 111 T HN 0.615 nan 8.240 nan 0.000 0.491 112 N N -0.408 118.247 118.700 -0.076 0.000 2.036 112 N HA 0.255 4.998 4.740 0.004 0.000 0.228 112 N C 1.304 176.824 175.510 0.016 0.000 1.368 112 N CA 0.330 53.364 53.050 -0.026 0.000 0.846 112 N CB 0.017 38.484 38.487 -0.033 0.000 1.145 112 N HN 0.512 nan 8.380 nan 0.000 0.502 113 G N 0.768 109.597 108.800 0.048 0.000 2.184 113 G HA2 -0.370 3.592 3.960 0.004 0.000 0.264 113 G HA3 -0.370 3.592 3.960 0.004 0.000 0.264 113 G C -0.134 174.914 174.900 0.247 0.000 0.975 113 G CA 0.500 45.664 45.100 0.105 0.000 0.642 113 G HN 0.675 nan 8.290 nan 0.000 0.536 114 K N -0.007 120.493 120.400 0.167 0.000 2.350 114 K HA 0.453 4.776 4.320 0.004 0.000 0.279 114 K C -0.050 176.611 176.600 0.101 0.000 1.027 114 K CA -0.825 55.541 56.287 0.132 0.000 0.969 114 K CB 0.109 32.625 32.500 0.027 0.000 0.954 114 K HN 0.086 nan 8.250 nan 0.000 0.474 115 F N 5.895 125.735 119.950 -0.184 0.000 2.467 115 F HA 0.135 4.664 4.527 0.003 0.000 0.362 115 F C 0.291 175.883 175.800 -0.345 0.000 1.090 115 F CA -0.109 57.536 58.000 -0.592 0.000 1.202 115 F CB 0.461 39.145 39.000 -0.526 0.000 1.113 115 F HN 0.523 nan 8.300 nan 0.000 0.541 116 L N 4.964 125.639 121.223 -0.914 0.000 2.575 116 L HA 0.487 4.830 4.340 0.004 0.000 0.228 116 L C 1.019 177.529 176.870 -0.601 0.000 1.075 116 L CA 0.395 54.901 54.840 -0.558 0.000 0.867 116 L CB -0.197 41.633 42.059 -0.381 0.000 1.097 116 L HN 0.855 nan 8.230 nan 0.000 0.485 117 G N 0.460 108.604 108.800 -1.094 0.000 2.345 117 G HA2 0.377 4.339 3.960 0.004 0.000 0.285 117 G HA3 0.377 4.339 3.960 0.004 0.000 0.285 117 G C -1.569 173.026 174.900 -0.509 0.000 1.297 117 G CA -0.293 44.450 45.100 -0.596 0.000 0.875 117 G HN -0.037 nan 8.290 nan 0.000 0.506 118 M N -1.826 117.716 119.600 -0.097 0.000 2.643 118 M HA 0.768 5.250 4.480 0.004 0.000 0.276 118 M C -1.781 174.514 176.300 -0.009 0.000 1.200 118 M CA -1.082 54.250 55.300 0.053 0.000 0.863 118 M CB 2.149 34.935 32.600 0.310 0.000 1.711 118 M HN 0.688 nan 8.290 nan 0.000 0.492 119 V N 2.039 121.889 119.914 -0.106 0.000 2.483 119 V HA 0.582 4.705 4.120 0.004 0.000 0.297 119 V C -2.330 173.591 176.094 -0.289 0.000 1.027 119 V CA -1.338 60.721 62.300 -0.403 0.000 0.855 119 V CB 1.893 33.293 31.823 -0.706 0.000 0.995 119 V HN 0.711 nan 8.190 nan 0.000 0.424 120 P HA 0.223 nan 4.420 nan 0.000 0.276 120 P C 0.189 177.459 177.300 -0.049 0.000 1.230 120 P CA 0.040 63.119 63.100 -0.035 0.000 0.776 120 P CB 1.086 32.847 31.700 0.101 0.000 0.888 121 T N -0.778 113.750 114.554 -0.045 0.000 3.393 121 T HA 0.539 4.891 4.350 0.004 0.000 0.298 121 T C 0.712 175.362 174.700 -0.083 0.000 1.004 121 T CA 0.259 62.325 62.100 -0.057 0.000 0.956 121 T CB -0.469 68.339 68.868 -0.100 0.000 1.182 121 T HN 0.606 nan 8.240 nan 0.000 0.497 122 A N 1.862 124.655 122.820 -0.046 0.000 5.578 122 A HA -0.162 4.161 4.320 0.004 0.000 0.312 122 A C -0.029 177.544 177.584 -0.018 0.000 1.861 122 A CA 0.796 52.791 52.037 -0.072 0.000 0.719 122 A CB -1.734 17.044 19.000 -0.370 0.000 1.323 122 A HN 1.143 nan 8.150 nan 0.000 0.387 123 F N 2.295 122.148 119.950 -0.163 0.000 2.444 123 F HA 0.485 5.006 4.527 -0.010 0.000 0.360 123 F C 0.986 176.748 175.800 -0.064 0.000 1.106 123 F CA 0.509 58.457 58.000 -0.086 0.000 1.170 123 F CB -0.119 38.850 39.000 -0.052 0.000 1.113 123 F HN 0.999 nan 8.300 nan 0.000 0.521 124 N N 3.650 121.966 118.700 -0.641 0.000 2.688 124 N HA -0.185 4.557 4.740 0.004 0.000 0.258 124 N C -0.140 175.268 175.510 -0.171 0.000 1.016 124 N CA 0.748 53.494 53.050 -0.507 0.000 0.747 124 N CB -0.934 37.101 38.487 -0.753 0.000 0.895 124 N HN 1.004 nan 8.380 nan 0.000 0.543 125 G N 0.665 109.377 108.800 -0.146 0.000 2.544 125 G HA2 0.259 4.222 3.960 0.004 0.000 0.242 125 G HA3 0.259 4.222 3.960 0.004 0.000 0.242 125 G C -0.404 174.451 174.900 -0.074 0.000 1.247 125 G CA -0.237 44.815 45.100 -0.081 0.000 0.840 125 G HN 0.610 nan 8.290 nan 0.000 0.578 126 H N -0.959 117.984 119.070 -0.211 0.000 2.731 126 H HA 0.645 5.201 4.556 -0.000 0.000 0.368 126 H C -0.940 174.341 175.328 -0.079 0.000 1.168 126 H CA -0.667 55.282 56.048 -0.165 0.000 1.181 126 H CB 2.618 32.214 29.762 -0.276 0.000 1.743 126 H HN 0.412 nan 8.280 nan 0.000 0.547 127 V N 1.826 121.889 119.914 0.249 0.000 3.012 127 V HA 0.305 4.427 4.120 0.004 0.000 0.307 127 V C -1.568 174.720 176.094 0.322 0.000 1.166 127 V CA -0.416 62.057 62.300 0.288 0.000 0.974 127 V CB 2.398 34.254 31.823 0.056 0.000 1.040 127 V HN 0.988 nan 8.190 nan 0.000 0.428 128 Q N 3.787 123.717 119.800 0.217 0.000 2.534 128 Q HA 0.787 5.130 4.340 0.004 0.000 0.290 128 Q C -2.149 173.729 176.000 -0.203 0.000 0.991 128 Q CA -0.922 54.869 55.803 -0.021 0.000 0.783 128 Q CB 2.409 31.087 28.738 -0.099 0.000 1.470 128 Q HN 0.490 nan 8.270 nan 0.000 0.406 129 V N 1.765 121.493 119.914 -0.309 0.000 2.472 129 V HA 0.390 4.512 4.120 0.004 0.000 0.290 129 V C 0.222 176.047 176.094 -0.448 0.000 1.037 129 V CA -0.495 61.519 62.300 -0.476 0.000 0.908 129 V CB 1.452 32.948 31.823 -0.545 0.000 0.985 129 V HN 0.907 nan 8.190 nan 0.000 0.454 130 S N 3.270 118.583 115.700 -0.644 0.000 2.558 130 S HA 0.035 4.507 4.470 0.004 0.000 0.288 130 S C 0.988 175.464 174.600 -0.207 0.000 1.318 130 S CA -0.293 57.633 58.200 -0.457 0.000 1.056 130 S CB 0.240 63.162 63.200 -0.463 0.000 0.853 130 S HN 0.694 nan 8.310 nan 0.000 0.505 131 N N 2.331 120.979 118.700 -0.086 0.000 2.137 131 N HA -0.144 4.598 4.740 0.004 0.000 0.190 131 N C 1.142 176.630 175.510 -0.036 0.000 1.017 131 N CA 1.670 54.692 53.050 -0.047 0.000 0.859 131 N CB -0.586 37.896 38.487 -0.008 0.000 1.002 131 N HN 0.953 nan 8.380 nan 0.000 0.428 132 D N -1.015 119.366 120.400 -0.032 0.000 2.363 132 D HA 0.069 4.711 4.640 0.004 0.000 0.226 132 D C 1.196 177.503 176.300 0.011 0.000 1.020 132 D CA 0.735 54.731 54.000 -0.005 0.000 0.892 132 D CB -0.525 40.276 40.800 0.001 0.000 0.900 132 D HN 0.230 nan 8.370 nan 0.000 0.531 133 G N 0.591 109.372 108.800 -0.032 0.000 2.168 133 G HA2 -0.400 3.562 3.960 0.004 0.000 0.263 133 G HA3 -0.400 3.562 3.960 0.004 0.000 0.263 133 G C 1.082 176.065 174.900 0.138 0.000 0.977 133 G CA 0.665 45.795 45.100 0.049 0.000 0.659 133 G HN 0.488 nan 8.290 nan 0.000 0.533 134 K N -0.785 119.632 120.400 0.029 0.000 2.284 134 K HA 0.128 4.450 4.320 0.004 0.000 0.198 134 K C 0.840 177.450 176.600 0.017 0.000 1.048 134 K CA 0.647 56.962 56.287 0.047 0.000 0.987 134 K CB 0.132 32.646 32.500 0.024 0.000 0.800 134 K HN 0.175 nan 8.250 nan 0.000 0.486 135 K N 0.848 121.188 120.400 -0.098 0.000 2.385 135 K HA 0.430 4.753 4.320 0.004 0.000 0.248 135 K C -0.565 175.844 176.600 -0.318 0.000 0.955 135 K CA -0.599 55.604 56.287 -0.140 0.000 0.816 135 K CB 2.189 34.616 32.500 -0.122 0.000 1.250 135 K HN -0.086 nan 8.250 nan 0.000 0.434 136 I N 2.206 122.681 120.570 -0.158 0.000 2.377 136 I HA 0.307 4.480 4.170 0.004 0.000 0.293 136 I C -0.562 175.560 176.117 0.010 0.000 0.987 136 I CA -0.841 60.332 61.300 -0.211 0.000 1.185 136 I CB 0.741 38.656 38.000 -0.142 0.000 1.341 136 I HN 0.364 nan 8.210 nan 0.000 0.455 137 Y N 4.055 124.404 120.300 0.083 0.000 2.328 137 Y HA 0.442 4.994 4.550 0.003 0.000 0.337 137 Y C 0.779 176.885 175.900 0.344 0.000 1.008 137 Y CA -0.972 57.266 58.100 0.230 0.000 1.129 137 Y CB 1.746 40.302 38.460 0.160 0.000 1.185 137 Y HN 0.505 nan 8.280 nan 0.000 0.476 138 T N 1.350 116.202 114.554 0.496 0.000 2.932 138 T HA 0.676 5.029 4.350 0.004 0.000 0.289 138 T C -0.708 174.054 174.700 0.104 0.000 1.039 138 T CA -1.024 61.235 62.100 0.265 0.000 1.024 138 T CB 2.169 71.106 68.868 0.114 0.000 1.090 138 T HN 0.704 nan 8.240 nan 0.000 0.496 139 M N 2.077 121.510 119.600 -0.277 0.000 2.327 139 M HA 0.600 5.082 4.480 0.004 0.000 0.298 139 M C -1.120 175.058 176.300 -0.204 0.000 1.065 139 M CA -0.163 54.908 55.300 -0.381 0.000 0.916 139 M CB 1.978 33.983 32.600 -0.992 0.000 1.630 139 M HN 1.035 nan 8.290 nan 0.000 0.442 140 T N 1.528 116.014 114.554 -0.113 0.000 2.711 140 T HA 0.632 4.984 4.350 0.004 0.000 0.302 140 T C -1.543 173.083 174.700 -0.123 0.000 1.373 140 T CA -0.316 61.707 62.100 -0.128 0.000 1.000 140 T CB 2.182 70.932 68.868 -0.196 0.000 1.483 140 T HN 0.694 nan 8.240 nan 0.000 0.499 141 T N 1.974 116.439 114.554 -0.149 0.000 2.848 141 T HA 0.695 5.048 4.350 0.004 0.000 0.285 141 T C -1.627 172.909 174.700 -0.274 0.000 0.995 141 T CA -0.243 61.787 62.100 -0.117 0.000 0.970 141 T CB 0.597 69.493 68.868 0.046 0.000 0.976 141 T HN 0.439 nan 8.240 nan 0.000 0.441 142 Y N 1.438 121.692 120.300 -0.077 0.000 2.549 142 Y HA 0.562 5.116 4.550 0.007 0.000 0.339 142 Y C 0.819 176.563 175.900 -0.261 0.000 1.053 142 Y CA -1.017 57.043 58.100 -0.067 0.000 1.105 142 Y CB 1.560 39.996 38.460 -0.040 0.000 1.258 142 Y HN 0.575 nan 8.280 nan 0.000 0.478 143 H N 0.205 119.358 119.070 0.139 0.000 2.821 143 H HA 0.210 4.766 4.556 0.000 0.000 0.373 143 H C -0.044 175.315 175.328 0.053 0.000 1.165 143 H CA -0.628 55.454 56.048 0.057 0.000 1.154 143 H CB 2.188 31.944 29.762 -0.010 0.000 1.765 143 H HN 0.800 nan 8.280 nan 0.000 0.549 144 E N 0.721 121.007 120.200 0.144 0.000 2.160 144 E HA -0.129 4.224 4.350 0.004 0.000 0.195 144 E C 0.561 177.199 176.600 0.064 0.000 0.991 144 E CA 0.984 57.426 56.400 0.071 0.000 0.810 144 E CB 0.366 30.091 29.700 0.042 0.000 0.742 144 E HN 0.199 nan 8.360 nan 0.000 0.466 145 R N -0.362 120.181 120.500 0.071 0.000 2.690 145 R HA 0.279 4.621 4.340 0.004 0.000 0.419 145 R C 0.675 176.993 176.300 0.030 0.000 1.090 145 R CA -0.124 55.999 56.100 0.039 0.000 1.064 145 R CB 0.104 30.412 30.300 0.013 0.000 1.391 145 R HN 0.199 nan 8.270 nan 0.000 0.586 146 I N -0.810 119.805 120.570 0.075 0.000 4.781 146 I HA -0.466 3.707 4.170 0.004 0.000 0.042 146 I C 1.343 177.395 176.117 -0.108 0.000 0.631 146 I CA 2.480 63.808 61.300 0.046 0.000 0.598 146 I CB -1.466 36.554 38.000 0.033 0.000 0.578 146 I HN 0.244 nan 8.210 nan 0.000 0.154 147 T N 0.465 114.938 114.554 -0.134 0.000 3.086 147 T HA 0.357 4.710 4.350 0.004 0.000 0.250 147 T C 0.365 174.936 174.700 -0.215 0.000 1.074 147 T CA 0.293 62.265 62.100 -0.214 0.000 0.988 147 T CB -0.081 68.707 68.868 -0.132 0.000 0.988 147 T HN 0.751 nan 8.240 nan 0.000 0.530 148 R N -0.803 119.601 120.500 -0.160 0.000 2.752 148 R HA 0.676 5.018 4.340 0.004 0.000 0.271 148 R C -0.086 176.196 176.300 -0.030 0.000 1.026 148 R CA -0.591 55.442 56.100 -0.112 0.000 0.901 148 R CB 0.526 30.787 30.300 -0.064 0.000 1.243 148 R HN 0.362 nan 8.270 nan 0.000 0.463 149 G N 0.935 109.741 108.800 0.009 0.000 2.710 149 G HA2 -0.183 3.779 3.960 0.004 0.000 0.668 149 G HA3 -0.183 3.779 3.960 0.004 0.000 0.668 149 G C -1.239 173.743 174.900 0.136 0.000 1.320 149 G CA -0.231 44.904 45.100 0.059 0.000 0.860 149 G HN 0.790 nan 8.290 nan 0.000 0.538 150 K N 0.068 120.526 120.400 0.096 0.000 2.401 150 K HA 0.331 4.654 4.320 0.004 0.000 0.278 150 K C 0.914 177.551 176.600 0.063 0.000 1.018 150 K CA -0.245 56.090 56.287 0.079 0.000 0.981 150 K CB 0.377 32.894 32.500 0.028 0.000 0.933 150 K HN 0.671 nan 8.250 nan 0.000 0.477 151 R N 1.901 122.394 120.500 -0.012 0.000 2.390 151 R HA 0.131 4.474 4.340 0.004 0.000 0.291 151 R C -1.130 175.067 176.300 -0.172 0.000 1.070 151 R CA -0.142 55.771 56.100 -0.311 0.000 1.014 151 R CB 0.872 31.027 30.300 -0.242 0.000 1.007 151 R HN 0.510 nan 8.270 nan 0.000 0.466 152 S N 3.408 119.007 115.700 -0.169 0.000 2.774 152 S HA 0.203 4.676 4.470 0.004 0.000 0.297 152 S C -1.549 173.052 174.600 0.002 0.000 1.143 152 S CA -0.909 57.268 58.200 -0.039 0.000 1.090 152 S CB 1.356 64.571 63.200 0.025 0.000 1.019 152 S HN 0.567 nan 8.310 nan 0.000 0.482 153 D N 2.630 123.014 120.400 -0.027 0.000 2.256 153 D HA 0.533 5.175 4.640 0.004 0.000 0.250 153 D C 0.040 176.356 176.300 0.027 0.000 1.093 153 D CA -0.125 53.867 54.000 -0.014 0.000 0.882 153 D CB 1.548 42.317 40.800 -0.051 0.000 1.185 153 D HN 0.382 nan 8.370 nan 0.000 0.437 154 V N -0.831 119.122 119.914 0.066 0.000 3.114 154 V HA 0.660 4.782 4.120 0.004 0.000 0.308 154 V C -0.708 175.453 176.094 0.112 0.000 1.168 154 V CA -0.924 61.447 62.300 0.118 0.000 1.015 154 V CB 1.896 33.852 31.823 0.221 0.000 1.050 154 V HN 0.184 nan 8.190 nan 0.000 0.433 155 V N 2.213 122.219 119.914 0.153 0.000 2.472 155 V HA 0.543 4.666 4.120 0.004 0.000 0.290 155 V C 0.003 176.265 176.094 0.280 0.000 1.037 155 V CA -0.252 62.172 62.300 0.207 0.000 0.908 155 V CB 1.422 33.373 31.823 0.212 0.000 0.985 155 V HN 1.042 nan 8.190 nan 0.000 0.454 156 E N 2.923 123.359 120.200 0.393 0.000 2.195 156 E HA 0.572 4.924 4.350 0.004 0.000 0.271 156 E C -1.379 175.542 176.600 0.534 0.000 0.923 156 E CA -0.726 55.982 56.400 0.514 0.000 0.790 156 E CB 2.573 32.761 29.700 0.813 0.000 1.155 156 E HN 0.415 nan 8.360 nan 0.000 0.402 157 V N 2.850 122.950 119.914 0.310 0.000 2.370 157 V HA 0.301 4.424 4.120 0.004 0.000 0.279 157 V C -0.965 175.197 176.094 0.114 0.000 1.029 157 V CA -0.688 61.795 62.300 0.305 0.000 0.870 157 V CB 0.178 32.095 31.823 0.157 0.000 0.984 157 V HN 0.594 nan 8.190 nan 0.000 0.451 158 W N 1.876 123.220 121.300 0.074 0.000 2.666 158 W HA 0.480 5.143 4.660 0.004 0.000 0.334 158 W C -0.077 176.449 176.519 0.011 0.000 1.051 158 W CA -0.910 56.462 57.345 0.046 0.000 1.224 158 W CB 1.177 30.701 29.460 0.106 0.000 1.405 158 W HN 0.559 nan 8.180 nan 0.000 0.513 159 D N 1.141 121.661 120.400 0.199 0.000 2.383 159 D HA 0.344 4.987 4.640 0.004 0.000 0.252 159 D C 1.042 177.455 176.300 0.187 0.000 1.166 159 D CA 0.417 54.499 54.000 0.136 0.000 0.879 159 D CB 1.552 42.400 40.800 0.081 0.000 1.164 159 D HN 0.423 nan 8.370 nan 0.000 0.462 160 A N 3.678 126.589 122.820 0.151 0.000 1.930 160 A HA -0.132 4.190 4.320 0.004 0.000 0.217 160 A C 1.653 179.344 177.584 0.179 0.000 1.175 160 A CA 1.158 53.312 52.037 0.196 0.000 0.627 160 A CB -0.147 19.015 19.000 0.270 0.000 0.815 160 A HN 0.652 nan 8.150 nan 0.000 0.443 161 D N -0.614 119.861 120.400 0.124 0.000 2.213 161 D HA -0.007 4.635 4.640 0.004 0.000 0.205 161 D C 1.591 177.944 176.300 0.089 0.000 0.961 161 D CA 0.794 54.844 54.000 0.083 0.000 0.853 161 D CB -0.028 40.802 40.800 0.051 0.000 0.967 161 D HN 0.183 nan 8.370 nan 0.000 0.496 162 K N 0.301 120.764 120.400 0.104 0.000 2.379 162 K HA 0.190 4.513 4.320 0.004 0.000 0.194 162 K C 0.662 177.360 176.600 0.164 0.000 1.031 162 K CA -0.172 56.180 56.287 0.108 0.000 1.037 162 K CB 0.600 33.148 32.500 0.080 0.000 0.824 162 K HN 0.153 nan 8.250 nan 0.000 0.516 163 L N 2.482 123.837 121.223 0.220 0.000 3.660 163 L HA -0.220 4.123 4.340 0.004 0.000 0.440 163 L C -0.271 176.916 176.870 0.529 0.000 1.262 163 L CA 0.754 55.798 54.840 0.339 0.000 0.837 163 L CB -2.277 39.911 42.059 0.214 0.000 1.689 163 L HN 0.212 nan 8.230 nan 0.000 0.890 164 T N -3.182 111.627 114.554 0.426 0.000 2.885 164 T HA 0.588 4.941 4.350 0.004 0.000 0.285 164 T C -0.449 174.107 174.700 -0.240 0.000 1.019 164 T CA -0.789 61.419 62.100 0.179 0.000 1.010 164 T CB 2.300 71.200 68.868 0.054 0.000 1.022 164 T HN 0.142 nan 8.240 nan 0.000 0.466 165 F N 1.689 121.003 119.950 -1.060 0.000 2.495 165 F HA 0.337 4.866 4.527 0.003 0.000 0.365 165 F C 1.019 176.474 175.800 -0.575 0.000 1.090 165 F CA -0.234 56.935 58.000 -1.385 0.000 1.235 165 F CB 0.679 38.955 39.000 -1.207 0.000 1.119 165 F HN 0.842 nan 8.300 nan 0.000 0.562 166 E N 3.029 122.402 120.200 -1.379 0.000 2.357 166 E HA 0.131 4.483 4.350 0.004 0.000 0.202 166 E C -0.405 175.526 176.600 -1.115 0.000 0.855 166 E CA -0.136 55.702 56.400 -0.938 0.000 1.048 166 E CB 0.609 30.047 29.700 -0.437 0.000 1.037 166 E HN 0.472 nan 8.360 nan 0.000 0.499 167 K N 1.072 120.767 120.400 -1.174 0.000 2.542 167 K HA 0.209 4.531 4.320 0.004 0.000 0.259 167 K C -1.859 174.651 176.600 -0.150 0.000 0.932 167 K CA -0.403 55.580 56.287 -0.506 0.000 0.820 167 K CB 2.404 34.777 32.500 -0.212 0.000 1.345 167 K HN -0.101 nan 8.250 nan 0.000 0.432 168 E N 4.650 124.961 120.200 0.185 0.000 2.166 168 E HA 0.367 4.720 4.350 0.004 0.000 0.275 168 E C -1.134 175.556 176.600 0.150 0.000 0.941 168 E CA -0.673 55.898 56.400 0.284 0.000 0.784 168 E CB 1.028 30.915 29.700 0.310 0.000 1.115 168 E HN 0.458 nan 8.360 nan 0.000 0.399 169 I N 3.297 123.954 120.570 0.145 0.000 2.389 169 I HA 0.192 4.365 4.170 0.004 0.000 0.288 169 I C -0.246 175.935 176.117 0.107 0.000 0.999 169 I CA -0.696 60.669 61.300 0.109 0.000 1.129 169 I CB 1.970 40.030 38.000 0.099 0.000 1.288 169 I HN 0.412 nan 8.210 nan 0.000 0.444 170 S N 7.004 122.753 115.700 0.080 0.000 2.528 170 S HA 0.496 4.968 4.470 0.004 0.000 0.277 170 S C -0.105 174.493 174.600 -0.003 0.000 1.297 170 S CA -0.416 57.808 58.200 0.041 0.000 1.052 170 S CB 0.459 63.673 63.200 0.024 0.000 0.917 170 S HN 0.321 nan 8.310 nan 0.000 0.492 171 L N 4.247 125.426 121.223 -0.073 0.000 2.322 171 L HA 0.572 4.914 4.340 0.004 0.000 0.269 171 L C -2.067 174.627 176.870 -0.294 0.000 1.012 171 L CA -2.591 52.097 54.840 -0.252 0.000 0.815 171 L CB 1.079 43.048 42.059 -0.151 0.000 1.295 171 L HN 0.372 nan 8.230 nan 0.000 0.438 172 P HA 0.124 nan 4.420 nan 0.000 0.272 172 P C -2.527 174.676 177.300 -0.162 0.000 1.223 172 P CA -1.444 61.492 63.100 -0.274 0.000 0.784 172 P CB -0.093 31.424 31.700 -0.304 0.000 0.923 173 P HA 0.091 nan 4.420 nan 0.000 0.225 173 P C 0.058 177.342 177.300 -0.028 0.000 1.768 173 P CA 0.253 63.318 63.100 -0.058 0.000 0.943 173 P CB -0.606 31.069 31.700 -0.042 0.000 1.936 174 K N -0.057 120.325 120.400 -0.031 0.000 2.702 174 K HA 0.169 4.492 4.320 0.004 0.000 0.182 174 K C 0.208 176.816 176.600 0.013 0.000 1.167 174 K CA -0.745 55.547 56.287 0.008 0.000 1.128 174 K CB 0.056 32.567 32.500 0.018 0.000 0.838 174 K HN -0.045 nan 8.250 nan 0.000 0.491 175 R N 0.552 121.042 120.500 -0.017 0.000 2.679 175 R HA 0.172 4.514 4.340 0.004 0.000 0.268 175 R C 0.077 176.371 176.300 -0.010 0.000 1.044 175 R CA -0.511 55.569 56.100 -0.033 0.000 1.105 175 R CB 0.356 30.609 30.300 -0.078 0.000 0.989 175 R HN 0.030 nan 8.270 nan 0.000 0.447 176 V N 3.079 122.972 119.914 -0.035 0.000 2.540 176 V HA -0.005 4.118 4.120 0.004 0.000 0.297 176 V C -0.340 175.764 176.094 0.016 0.000 1.024 176 V CA 0.533 62.858 62.300 0.041 0.000 1.105 176 V CB 0.323 32.161 31.823 0.025 0.000 0.938 176 V HN 0.843 nan 8.190 nan 0.000 0.482 177 Q N 5.335 125.219 119.800 0.140 0.000 2.347 177 Q HA 0.712 5.055 4.340 0.004 0.000 0.262 177 Q C 0.109 176.252 176.000 0.238 0.000 0.980 177 Q CA 0.151 56.064 55.803 0.183 0.000 0.867 177 Q CB 1.777 30.673 28.738 0.264 0.000 1.242 177 Q HN 1.085 nan 8.270 nan 0.000 0.453 178 G N 1.301 110.268 108.800 0.277 0.000 2.349 178 G HA2 0.236 4.199 3.960 0.004 0.000 0.294 178 G HA3 0.236 4.199 3.960 0.004 0.000 0.294 178 G C -1.310 173.767 174.900 0.295 0.000 1.380 178 G CA -1.056 44.227 45.100 0.305 0.000 0.811 178 G HN 0.416 nan 8.290 nan 0.000 0.519 179 L N 0.573 121.936 121.223 0.233 0.000 2.482 179 L HA 0.189 4.532 4.340 0.004 0.000 0.273 179 L C 0.525 177.423 176.870 0.047 0.000 1.228 179 L CA -0.541 54.321 54.840 0.036 0.000 0.827 179 L CB 0.338 42.348 42.059 -0.082 0.000 1.099 179 L HN 0.459 nan 8.230 nan 0.000 0.494 180 N N 1.782 120.357 118.700 -0.208 0.000 3.254 180 N HA 0.081 4.824 4.740 0.004 0.000 0.308 180 N C -0.795 174.683 175.510 -0.052 0.000 1.281 180 N CA 0.054 52.968 53.050 -0.226 0.000 1.212 180 N CB -0.155 38.122 38.487 -0.349 0.000 1.478 180 N HN 0.358 nan 8.380 nan 0.000 0.548 181 Y N 0.623 121.026 120.300 0.172 0.000 2.511 181 Y HA -0.048 4.499 4.550 -0.004 0.000 0.332 181 Y C 1.752 177.759 175.900 0.179 0.000 1.177 181 Y CA -0.266 57.955 58.100 0.202 0.000 1.422 181 Y CB 0.709 39.321 38.460 0.253 0.000 1.271 181 Y HN 0.181 nan 8.280 nan 0.000 0.550 182 D N 2.607 123.189 120.400 0.302 0.000 2.133 182 D HA -0.173 4.469 4.640 0.004 0.000 0.195 182 D C 2.117 178.533 176.300 0.194 0.000 0.997 182 D CA 1.732 55.862 54.000 0.216 0.000 0.840 182 D CB -0.421 40.480 40.800 0.169 0.000 0.947 182 D HN 0.896 nan 8.370 nan 0.000 0.452 183 G N -0.115 108.796 108.800 0.185 0.000 2.776 183 G HA2 -0.066 3.896 3.960 0.004 0.000 0.209 183 G HA3 -0.066 3.896 3.960 0.004 0.000 0.209 183 G C 1.460 176.356 174.900 -0.007 0.000 1.145 183 G CA -0.058 45.087 45.100 0.075 0.000 0.791 183 G HN 0.268 nan 8.290 nan 0.000 0.530 184 L N -1.271 119.998 121.223 0.076 0.000 2.492 184 L HA 0.360 4.702 4.340 0.004 0.000 0.223 184 L C 0.161 177.091 176.870 0.101 0.000 1.132 184 L CA 0.128 54.959 54.840 -0.014 0.000 0.850 184 L CB 0.248 42.348 42.059 0.068 0.000 0.966 184 L HN 0.175 nan 8.230 nan 0.000 0.454 185 F N 1.005 120.943 119.950 -0.019 0.000 3.164 185 F HA 0.445 4.975 4.527 0.005 0.000 0.375 185 F C -0.417 175.391 175.800 0.013 0.000 1.257 185 F CA -0.786 57.209 58.000 -0.008 0.000 1.171 185 F CB 0.335 39.374 39.000 0.065 0.000 1.588 185 F HN -0.241 nan 8.300 nan 0.000 0.604 186 R N 2.763 123.125 120.500 -0.231 0.000 3.045 186 R HA 0.615 4.957 4.340 0.004 0.000 0.245 186 R C -1.061 175.081 176.300 -0.263 0.000 1.333 186 R CA -0.815 55.154 56.100 -0.218 0.000 1.036 186 R CB 1.969 32.191 30.300 -0.130 0.000 1.340 186 R HN 0.695 nan 8.270 nan 0.000 0.488 187 Q N -0.744 118.966 119.800 -0.151 0.000 2.456 187 Q HA 0.425 4.767 4.340 0.004 0.000 0.284 187 Q C -0.841 175.148 176.000 -0.019 0.000 1.061 187 Q CA -0.899 54.850 55.803 -0.089 0.000 0.799 187 Q CB 1.681 30.396 28.738 -0.038 0.000 1.445 187 Q HN 0.620 nan 8.270 nan 0.000 0.411 188 T N -1.022 113.561 114.554 0.048 0.000 2.802 188 T HA 0.076 4.428 4.350 0.004 0.000 0.305 188 T C 1.021 175.766 174.700 0.076 0.000 1.053 188 T CA 0.388 62.553 62.100 0.109 0.000 1.058 188 T CB 0.597 69.591 68.868 0.211 0.000 0.988 188 T HN 0.623 nan 8.240 nan 0.000 0.539 189 T N 1.343 115.946 114.554 0.082 0.000 2.759 189 T HA -0.125 4.227 4.350 0.004 0.000 0.269 189 T C 1.566 176.298 174.700 0.053 0.000 1.042 189 T CA 1.686 63.824 62.100 0.063 0.000 1.140 189 T CB -0.560 68.350 68.868 0.071 0.000 0.864 189 T HN 0.932 nan 8.240 nan 0.000 0.455 190 D N 0.593 121.030 120.400 0.062 0.000 2.363 190 D HA 0.138 4.780 4.640 0.004 0.000 0.226 190 D C 1.556 177.863 176.300 0.011 0.000 1.020 190 D CA 0.770 54.794 54.000 0.040 0.000 0.892 190 D CB -0.895 39.934 40.800 0.049 0.000 0.900 190 D HN 0.443 nan 8.370 nan 0.000 0.531 191 G N 0.739 109.549 108.800 0.017 0.000 2.175 191 G HA2 -0.363 3.599 3.960 0.004 0.000 0.265 191 G HA3 -0.363 3.599 3.960 0.004 0.000 0.265 191 G C 1.187 176.046 174.900 -0.069 0.000 0.979 191 G CA 0.601 45.703 45.100 0.003 0.000 0.663 191 G HN 0.375 nan 8.290 nan 0.000 0.533 192 K N -0.968 119.337 120.400 -0.158 0.000 2.305 192 K HA 0.250 4.572 4.320 0.004 0.000 0.199 192 K C 0.361 176.459 176.600 -0.837 0.000 1.047 192 K CA 0.623 56.627 56.287 -0.471 0.000 0.976 192 K CB 0.206 32.370 32.500 -0.559 0.000 0.765 192 K HN 0.458 nan 8.250 nan 0.000 0.474 193 F N 0.280 120.205 119.950 -0.041 0.000 2.540 193 F HA 0.417 4.947 4.527 0.003 0.000 0.317 193 F C 0.232 175.956 175.800 -0.127 0.000 1.104 193 F CA -1.018 56.935 58.000 -0.079 0.000 0.913 193 F CB 1.406 40.376 39.000 -0.050 0.000 1.170 193 F HN -0.308 nan 8.300 nan 0.000 0.450 194 I N 3.488 124.043 120.570 -0.026 0.000 2.428 194 I HA 0.407 4.580 4.170 0.004 0.000 0.289 194 I C -0.780 175.283 176.117 -0.088 0.000 1.019 194 I CA -0.698 60.518 61.300 -0.140 0.000 1.351 194 I CB 1.239 39.093 38.000 -0.244 0.000 1.412 194 I HN 0.222 nan 8.210 nan 0.000 0.513 195 V N 7.301 127.110 119.914 -0.175 0.000 2.443 195 V HA 0.448 4.570 4.120 0.004 0.000 0.293 195 V C -0.412 175.568 176.094 -0.190 0.000 1.021 195 V CA -0.601 61.541 62.300 -0.263 0.000 0.848 195 V CB 1.379 32.872 31.823 -0.551 0.000 0.998 195 V HN 0.535 nan 8.190 nan 0.000 0.424 196 L N 2.197 123.367 121.223 -0.088 0.000 2.350 196 L HA 0.907 5.249 4.340 0.004 0.000 0.260 196 L C -0.595 176.229 176.870 -0.078 0.000 1.015 196 L CA -0.990 53.858 54.840 0.014 0.000 0.821 196 L CB 1.817 43.994 42.059 0.197 0.000 1.370 196 L HN 0.458 nan 8.230 nan 0.000 0.416 197 Q N 1.680 121.392 119.800 -0.147 0.000 2.267 197 Q HA 0.465 4.807 4.340 0.004 0.000 0.255 197 Q C -1.186 174.744 176.000 -0.116 0.000 0.923 197 Q CA 0.225 55.886 55.803 -0.238 0.000 0.925 197 Q CB 0.871 29.264 28.738 -0.575 0.000 1.195 197 Q HN 0.730 nan 8.270 nan 0.000 0.417 198 N N 1.820 120.506 118.700 -0.022 0.000 2.430 198 N HA 0.794 5.536 4.740 0.004 0.000 0.298 198 N C -1.557 174.042 175.510 0.149 0.000 1.130 198 N CA -0.372 52.712 53.050 0.057 0.000 0.894 198 N CB 1.956 40.490 38.487 0.079 0.000 1.209 198 N HN 0.620 nan 8.380 nan 0.000 0.503 199 A N -0.093 122.827 122.820 0.166 0.000 2.456 199 A HA 0.439 4.762 4.320 0.004 0.000 0.288 199 A C 0.206 177.868 177.584 0.129 0.000 1.042 199 A CA -0.553 51.610 52.037 0.210 0.000 0.738 199 A CB 0.601 19.798 19.000 0.329 0.000 1.266 199 A HN 0.614 nan 8.150 nan 0.000 0.407 200 S N 1.755 117.515 115.700 0.100 0.000 2.559 200 S HA 0.210 4.682 4.470 0.004 0.000 0.226 200 S C -0.590 174.043 174.600 0.055 0.000 1.030 200 S CA 0.559 58.800 58.200 0.069 0.000 0.956 200 S CB -0.359 62.874 63.200 0.055 0.000 0.900 200 S HN 0.595 nan 8.310 nan 0.000 0.510 201 P HA 0.487 nan 4.420 nan 0.000 0.267 201 P C 0.325 177.665 177.300 0.068 0.000 1.289 201 P CA 0.007 63.143 63.100 0.060 0.000 0.866 201 P CB -0.005 31.713 31.700 0.031 0.000 1.309 202 A N 1.428 124.285 122.820 0.062 0.000 2.540 202 A HA 0.348 4.671 4.320 0.004 0.000 0.239 202 A C 0.725 178.376 177.584 0.112 0.000 1.061 202 A CA 0.373 52.453 52.037 0.070 0.000 0.758 202 A CB -0.288 18.745 19.000 0.056 0.000 0.991 202 A HN 0.377 nan 8.150 nan 0.000 0.502 203 T N 0.152 114.788 114.554 0.137 0.000 2.875 203 T HA 0.698 5.050 4.350 0.004 0.000 0.284 203 T C -0.040 174.747 174.700 0.145 0.000 0.995 203 T CA 0.127 62.349 62.100 0.204 0.000 1.060 203 T CB 1.016 70.087 68.868 0.337 0.000 0.967 203 T HN 1.754 nan 8.240 nan 0.000 0.476 204 S N 2.016 117.795 115.700 0.132 0.000 2.625 204 S HA 0.679 5.152 4.470 0.004 0.000 0.271 204 S C -1.134 173.513 174.600 0.078 0.000 1.161 204 S CA -1.149 57.112 58.200 0.102 0.000 0.820 204 S CB 0.852 64.111 63.200 0.098 0.000 1.137 204 S HN 0.794 nan 8.310 nan 0.000 0.470 205 I N 1.353 121.966 120.570 0.071 0.000 2.377 205 I HA 0.576 4.749 4.170 0.004 0.000 0.293 205 I C 0.764 176.910 176.117 0.049 0.000 0.987 205 I CA -0.561 60.757 61.300 0.029 0.000 1.185 205 I CB 1.663 39.682 38.000 0.032 0.000 1.341 205 I HN 0.927 nan 8.210 nan 0.000 0.455 206 G N 6.968 115.805 108.800 0.061 0.000 2.367 206 G HA2 0.632 4.594 3.960 0.004 0.000 0.314 206 G HA3 0.632 4.594 3.960 0.004 0.000 0.314 206 G C -0.653 174.219 174.900 -0.047 0.000 1.130 206 G CA -0.348 44.833 45.100 0.135 0.000 0.864 206 G HN 0.331 nan 8.290 nan 0.000 0.486 207 I N 1.999 122.401 120.570 -0.281 0.000 2.436 207 I HA 0.317 4.489 4.170 0.004 0.000 0.289 207 I C -0.388 175.576 176.117 -0.256 0.000 1.010 207 I CA -0.893 60.267 61.300 -0.234 0.000 1.098 207 I CB 1.530 39.375 38.000 -0.258 0.000 1.266 207 I HN 0.053 nan 8.210 nan 0.000 0.434 208 V N 5.096 125.002 119.914 -0.014 0.000 2.417 208 V HA 0.273 4.396 4.120 0.004 0.000 0.291 208 V C -0.086 176.091 176.094 0.139 0.000 1.024 208 V CA -0.674 61.659 62.300 0.055 0.000 0.861 208 V CB 2.133 33.999 31.823 0.073 0.000 0.985 208 V HN 0.630 nan 8.190 nan 0.000 0.436 209 D N 4.104 124.584 120.400 0.133 0.000 2.365 209 D HA 0.174 4.816 4.640 0.004 0.000 0.237 209 D C 0.927 177.176 176.300 -0.085 0.000 1.190 209 D CA -0.002 54.038 54.000 0.066 0.000 0.867 209 D CB 1.897 42.785 40.800 0.145 0.000 1.050 209 D HN 0.248 nan 8.370 nan 0.000 0.491 210 V N 4.558 124.346 119.914 -0.210 0.000 2.295 210 V HA -0.254 3.869 4.120 0.004 0.000 0.246 210 V C 2.487 178.510 176.094 -0.118 0.000 1.049 210 V CA 2.182 64.374 62.300 -0.179 0.000 1.024 210 V CB -0.687 31.015 31.823 -0.202 0.000 0.648 210 V HN 0.700 nan 8.190 nan 0.000 0.447 211 A N -0.313 122.421 122.820 -0.142 0.000 1.902 211 A HA -0.230 4.092 4.320 0.004 0.000 0.217 211 A C 2.271 179.825 177.584 -0.051 0.000 1.181 211 A CA 1.954 53.938 52.037 -0.089 0.000 0.623 211 A CB -0.388 18.551 19.000 -0.101 0.000 0.818 211 A HN 0.560 nan 8.150 nan 0.000 0.443 212 K N -1.721 118.655 120.400 -0.040 0.000 2.305 212 K HA 0.171 4.494 4.320 0.004 0.000 0.199 212 K C 1.023 177.623 176.600 -0.000 0.000 1.047 212 K CA 0.483 56.765 56.287 -0.008 0.000 0.976 212 K CB -0.114 32.395 32.500 0.015 0.000 0.765 212 K HN 0.677 nan 8.250 nan 0.000 0.474 213 G N 2.656 111.451 108.800 -0.008 0.000 2.246 213 G HA2 -0.204 3.759 3.960 0.004 0.000 0.273 213 G HA3 -0.204 3.759 3.960 0.004 0.000 0.273 213 G C -0.846 174.078 174.900 0.040 0.000 1.055 213 G CA 0.322 45.426 45.100 0.007 0.000 0.851 213 G HN 0.254 nan 8.290 nan 0.000 0.500 214 D N -1.547 118.886 120.400 0.055 0.000 2.575 214 D HA 0.480 5.122 4.640 0.004 0.000 0.236 214 D C -0.284 176.099 176.300 0.137 0.000 1.075 214 D CA -0.629 53.428 54.000 0.094 0.000 0.860 214 D CB 1.008 41.853 40.800 0.076 0.000 1.475 214 D HN 0.107 nan 8.370 nan 0.000 0.474 215 Y N 1.633 121.958 120.300 0.041 0.000 2.359 215 Y HA 0.182 4.734 4.550 0.003 0.000 0.330 215 Y C 0.724 176.651 175.900 0.046 0.000 1.143 215 Y CA 0.193 58.319 58.100 0.044 0.000 1.318 215 Y CB 0.638 39.119 38.460 0.035 0.000 1.234 215 Y HN 0.153 nan 8.280 nan 0.000 0.522 216 V N 4.068 123.749 119.914 -0.389 0.000 2.450 216 V HA 0.070 4.193 4.120 0.004 0.000 0.222 216 V C -0.017 175.909 176.094 -0.281 0.000 1.102 216 V CA 1.086 63.237 62.300 -0.248 0.000 1.102 216 V CB -0.258 31.432 31.823 -0.222 0.000 0.715 216 V HN 0.856 nan 8.190 nan 0.000 0.491 217 E N -0.758 119.189 120.200 -0.422 0.000 2.416 217 E HA 0.239 4.591 4.350 0.004 0.000 0.280 217 E C -2.067 174.447 176.600 -0.144 0.000 1.055 217 E CA -0.858 55.447 56.400 -0.159 0.000 0.825 217 E CB 1.176 30.857 29.700 -0.031 0.000 1.312 217 E HN 0.215 nan 8.360 nan 0.000 0.452 218 D N 0.734 121.185 120.400 0.085 0.000 2.414 218 D HA 0.171 4.813 4.640 0.004 0.000 0.242 218 D C -0.174 176.149 176.300 0.039 0.000 1.129 218 D CA -0.129 53.934 54.000 0.104 0.000 0.885 218 D CB 1.374 42.254 40.800 0.133 0.000 1.198 218 D HN 0.226 nan 8.370 nan 0.000 0.437 219 V N 2.934 122.875 119.914 0.046 0.000 2.299 219 V HA 0.025 4.147 4.120 0.004 0.000 0.255 219 V C 1.741 177.869 176.094 0.057 0.000 1.100 219 V CA -0.088 62.241 62.300 0.048 0.000 0.938 219 V CB -0.005 31.877 31.823 0.097 0.000 1.139 219 V HN 0.709 nan 8.190 nan 0.000 0.490 220 T N 0.926 115.506 114.554 0.042 0.000 2.962 220 T HA -0.107 4.245 4.350 0.004 0.000 0.270 220 T C 1.917 176.639 174.700 0.036 0.000 1.088 220 T CA 1.047 63.173 62.100 0.043 0.000 1.127 220 T CB -0.011 68.877 68.868 0.034 0.000 0.883 220 T HN 0.618 nan 8.240 nan 0.000 0.493 221 A N 1.616 124.451 122.820 0.024 0.000 2.076 221 A HA 0.351 4.673 4.320 0.004 0.000 0.220 221 A C 2.488 180.089 177.584 0.028 0.000 1.160 221 A CA 1.381 53.427 52.037 0.014 0.000 0.653 221 A CB -1.024 17.972 19.000 -0.006 0.000 0.801 221 A HN 0.769 nan 8.150 nan 0.000 0.455 222 A N -0.688 122.164 122.820 0.052 0.000 2.278 222 A HA 0.599 4.921 4.320 0.004 0.000 0.212 222 A C 1.174 178.809 177.584 0.084 0.000 1.213 222 A CA 0.504 52.585 52.037 0.074 0.000 0.840 222 A CB -0.956 18.107 19.000 0.104 0.000 0.866 222 A HN 1.032 nan 8.150 nan 0.000 0.489 223 A N -0.702 122.159 122.820 0.069 0.000 2.565 223 A HA 0.404 4.726 4.320 0.004 0.000 0.237 223 A C 1.674 179.297 177.584 0.064 0.000 1.053 223 A CA 0.748 52.827 52.037 0.070 0.000 0.755 223 A CB -0.652 18.377 19.000 0.048 0.000 0.980 223 A HN 1.996 nan 8.150 nan 0.000 0.506 224 G N 0.629 109.474 108.800 0.076 0.000 2.162 224 G HA2 -0.258 3.705 3.960 0.004 0.000 0.260 224 G HA3 -0.258 3.705 3.960 0.004 0.000 0.260 224 G C 0.341 175.288 174.900 0.080 0.000 0.976 224 G CA 0.424 45.557 45.100 0.054 0.000 0.655 224 G HN 1.228 nan 8.290 nan 0.000 0.533 225 c N -0.876 117.806 118.600 0.136 0.000 2.531 225 c HA 0.926 5.499 4.570 0.004 0.000 0.369 225 c C 0.135 174.434 174.090 0.348 0.000 1.258 225 c CA -0.913 55.521 56.329 0.176 0.000 1.876 225 c CB 1.700 44.285 42.510 0.126 0.000 2.256 225 c HN 0.517 nan 8.230 nan 0.000 0.510 226 W N 1.127 122.438 121.300 0.018 0.000 3.439 226 W HA 0.480 5.176 4.660 0.060 0.000 0.323 226 W C -0.537 175.998 176.519 0.026 0.000 1.174 226 W CA 0.218 57.573 57.345 0.017 0.000 1.224 226 W CB 1.731 31.188 29.460 -0.006 0.000 1.348 226 W HN 1.227 nan 8.180 nan 0.000 0.498 227 S N 1.780 117.205 115.700 -0.460 0.000 3.656 227 S HA -0.168 4.305 4.470 0.004 0.000 0.764 227 S C -1.878 172.645 174.600 -0.129 0.000 1.134 227 S CA -0.319 57.658 58.200 -0.372 0.000 1.138 227 S CB -1.114 61.958 63.200 -0.213 0.000 0.596 227 S HN 0.887 nan 8.310 nan 0.000 0.459 228 V N 2.025 121.877 119.914 -0.103 0.000 2.444 228 V HA 0.674 4.797 4.120 0.004 0.000 0.294 228 V C -0.173 175.930 176.094 0.014 0.000 1.022 228 V CA -0.492 61.765 62.300 -0.072 0.000 0.850 228 V CB 1.259 32.941 31.823 -0.236 0.000 0.992 228 V HN 0.779 nan 8.190 nan 0.000 0.426 229 I N 7.431 128.055 120.570 0.090 0.000 2.405 229 I HA 0.412 4.584 4.170 0.004 0.000 0.280 229 I C -2.475 173.678 176.117 0.059 0.000 1.027 229 I CA -1.831 59.525 61.300 0.093 0.000 1.161 229 I CB 1.683 39.777 38.000 0.156 0.000 1.300 229 I HN 0.424 nan 8.210 nan 0.000 0.463 230 P HA 0.098 nan 4.420 nan 0.000 0.269 230 P C -0.935 176.329 177.300 -0.059 0.000 1.209 230 P CA -0.353 62.774 63.100 0.045 0.000 0.776 230 P CB 0.436 32.162 31.700 0.043 0.000 0.876 231 Q N 4.011 123.735 119.800 -0.126 0.000 2.377 231 Q HA 0.156 4.498 4.340 0.004 0.000 0.249 231 Q C -1.685 174.368 176.000 0.087 0.000 1.005 231 Q CA -1.537 54.128 55.803 -0.230 0.000 0.912 231 Q CB 0.665 29.185 28.738 -0.363 0.000 1.223 231 Q HN 0.357 nan 8.270 nan 0.000 0.459 232 P HA -0.126 nan 4.420 nan 0.000 0.230 232 P C 0.428 177.822 177.300 0.157 0.000 1.158 232 P CA 0.882 64.080 63.100 0.164 0.000 0.769 232 P CB 0.234 32.029 31.700 0.159 0.000 0.807 233 N N -0.853 117.980 118.700 0.221 0.000 2.336 233 N HA 0.014 4.756 4.740 0.004 0.000 0.189 233 N C 0.251 175.833 175.510 0.120 0.000 1.113 233 N CA 0.194 53.337 53.050 0.155 0.000 0.858 233 N CB 0.096 38.680 38.487 0.162 0.000 0.970 233 N HN 0.086 nan 8.380 nan 0.000 0.471 234 R N -0.092 120.474 120.500 0.110 0.000 2.725 234 R HA 0.332 4.675 4.340 0.004 0.000 0.277 234 R C -1.955 174.388 176.300 0.071 0.000 0.987 234 R CA -1.572 54.573 56.100 0.076 0.000 0.901 234 R CB 2.233 32.569 30.300 0.061 0.000 1.207 234 R HN -0.109 nan 8.270 nan 0.000 0.463 235 P HA -0.115 nan 4.420 nan 0.000 0.219 235 P C -0.156 177.210 177.300 0.110 0.000 1.150 235 P CA 1.268 64.415 63.100 0.079 0.000 0.814 235 P CB 0.291 32.034 31.700 0.073 0.000 0.787 236 R N -1.759 118.803 120.500 0.103 0.000 2.583 236 R HA 0.540 4.883 4.340 0.004 0.000 0.282 236 R C -0.842 175.502 176.300 0.073 0.000 1.288 236 R CA -0.300 55.884 56.100 0.139 0.000 1.415 236 R CB -0.169 30.238 30.300 0.179 0.000 1.331 236 R HN -0.223 nan 8.270 nan 0.000 0.719 237 S N 1.299 117.033 115.700 0.057 0.000 2.542 237 S HA 0.825 5.298 4.470 0.004 0.000 0.293 237 S C -0.953 173.659 174.600 0.019 0.000 1.089 237 S CA -0.676 57.482 58.200 -0.070 0.000 0.961 237 S CB 1.327 64.468 63.200 -0.099 0.000 1.062 237 S HN 0.416 nan 8.310 nan 0.000 0.483 238 F N -0.765 119.120 119.950 -0.108 0.000 2.686 238 F HA 0.787 5.316 4.527 0.004 0.000 0.311 238 F C -1.258 174.467 175.800 -0.124 0.000 1.128 238 F CA -1.337 56.587 58.000 -0.128 0.000 0.946 238 F CB 0.986 39.936 39.000 -0.084 0.000 1.336 238 F HN 0.388 nan 8.300 nan 0.000 0.457 239 M N 1.255 120.918 119.600 0.105 0.000 2.724 239 M HA 0.684 5.167 4.480 0.004 0.000 0.310 239 M C -0.759 175.649 176.300 0.181 0.000 1.217 239 M CA -0.795 54.537 55.300 0.054 0.000 0.894 239 M CB 2.511 35.105 32.600 -0.009 0.000 1.719 239 M HN 0.854 nan 8.290 nan 0.000 0.479 240 T N 0.771 115.397 114.554 0.121 0.000 2.900 240 T HA 0.697 5.050 4.350 0.004 0.000 0.303 240 T C -1.430 173.315 174.700 0.075 0.000 1.142 240 T CA -0.647 61.521 62.100 0.114 0.000 1.007 240 T CB 1.110 70.058 68.868 0.133 0.000 1.156 240 T HN 0.528 nan 8.240 nan 0.000 0.490 241 I N 2.991 123.607 120.570 0.077 0.000 2.342 241 I HA 0.398 4.571 4.170 0.004 0.000 0.291 241 I C 0.264 176.435 176.117 0.091 0.000 1.010 241 I CA -0.597 60.738 61.300 0.060 0.000 1.308 241 I CB 0.781 38.797 38.000 0.027 0.000 1.400 241 I HN 0.563 nan 8.210 nan 0.000 0.488 242 c N 3.528 122.156 118.600 0.048 0.000 2.401 242 c HA 0.424 4.996 4.570 0.004 0.000 0.356 242 c C 1.856 175.930 174.090 -0.027 0.000 1.192 242 c CA -0.486 55.856 56.329 0.021 0.000 2.028 242 c CB 1.306 43.813 42.510 -0.005 0.000 2.344 242 c HN 0.998 nan 8.230 nan 0.000 0.525 243 G N 0.590 109.369 108.800 -0.036 0.000 2.559 243 G HA2 -0.148 3.814 3.960 0.004 0.000 0.216 243 G HA3 -0.148 3.814 3.960 0.004 0.000 0.216 243 G C 0.841 175.655 174.900 -0.143 0.000 1.126 243 G CA 1.127 46.182 45.100 -0.075 0.000 0.778 243 G HN 0.925 nan 8.290 nan 0.000 0.543 244 D N -0.790 119.517 120.400 -0.155 0.000 2.340 244 D HA 0.185 4.827 4.640 0.004 0.000 0.220 244 D C 1.677 177.772 176.300 -0.341 0.000 1.039 244 D CA 0.478 54.359 54.000 -0.199 0.000 0.866 244 D CB -0.502 40.216 40.800 -0.135 0.000 0.913 244 D HN 0.401 nan 8.370 nan 0.000 0.523 245 G N -0.929 107.568 108.800 -0.505 0.000 2.157 245 G HA2 -0.129 3.833 3.960 0.004 0.000 0.248 245 G HA3 -0.129 3.833 3.960 0.004 0.000 0.248 245 G C 0.541 175.065 174.900 -0.627 0.000 0.979 245 G CA 0.078 44.538 45.100 -1.068 0.000 0.650 245 G HN 0.830 nan 8.290 nan 0.000 0.529 246 G N -1.107 107.526 108.800 -0.277 0.000 2.820 246 G HA2 0.769 4.731 3.960 0.004 0.000 0.291 246 G HA3 0.769 4.731 3.960 0.004 0.000 0.291 246 G C -0.447 174.429 174.900 -0.041 0.000 1.323 246 G CA -1.116 43.913 45.100 -0.117 0.000 1.055 246 G HN 0.651 nan 8.290 nan 0.000 0.520 247 L N -0.081 121.138 121.223 -0.006 0.000 2.346 247 L HA 0.498 4.840 4.340 0.004 0.000 0.276 247 L C -0.917 175.954 176.870 0.002 0.000 1.006 247 L CA -0.879 53.969 54.840 0.013 0.000 0.817 247 L CB 2.020 44.107 42.059 0.045 0.000 1.272 247 L HN 0.327 nan 8.230 nan 0.000 0.421 248 L N 2.152 123.375 121.223 0.001 0.000 2.282 248 L HA 0.540 4.883 4.340 0.004 0.000 0.288 248 L C -0.233 176.604 176.870 -0.055 0.000 1.033 248 L CA 0.427 55.254 54.840 -0.022 0.000 0.807 248 L CB 1.703 43.756 42.059 -0.010 0.000 1.209 248 L HN 0.487 nan 8.230 nan 0.000 0.423 249 T N 6.352 120.849 114.554 -0.097 0.000 2.794 249 T HA 0.601 4.954 4.350 0.004 0.000 0.280 249 T C -0.403 174.135 174.700 -0.269 0.000 0.987 249 T CA -0.267 61.727 62.100 -0.176 0.000 0.993 249 T CB 0.830 69.623 68.868 -0.125 0.000 0.939 249 T HN 0.321 nan 8.240 nan 0.000 0.449 250 I N 4.059 124.323 120.570 -0.510 0.000 2.406 250 I HA 0.381 4.553 4.170 0.004 0.000 0.290 250 I C -0.314 175.445 176.117 -0.596 0.000 0.999 250 I CA -0.899 60.037 61.300 -0.608 0.000 1.124 250 I CB 1.797 39.219 38.000 -0.963 0.000 1.289 250 I HN 0.539 nan 8.210 nan 0.000 0.441 251 N N 7.461 125.956 118.700 -0.341 0.000 2.446 251 N HA 0.479 5.221 4.740 0.004 0.000 0.265 251 N C -0.569 174.829 175.510 -0.187 0.000 0.975 251 N CA -0.483 52.428 53.050 -0.232 0.000 0.928 251 N CB 2.465 40.867 38.487 -0.141 0.000 1.160 251 N HN 0.428 nan 8.380 nan 0.000 0.495 252 L N 0.726 121.850 121.223 -0.166 0.000 2.399 252 L HA 0.493 4.835 4.340 0.004 0.000 0.266 252 L C 1.551 178.344 176.870 -0.129 0.000 1.114 252 L CA -0.711 54.021 54.840 -0.180 0.000 0.804 252 L CB 0.727 42.620 42.059 -0.277 0.000 1.146 252 L HN 0.423 nan 8.230 nan 0.000 0.451 253 G N 0.337 109.058 108.800 -0.132 0.000 2.588 253 G HA2 0.161 4.124 3.960 0.004 0.000 0.281 253 G HA3 0.161 4.124 3.960 0.004 0.000 0.281 253 G C 0.412 175.295 174.900 -0.030 0.000 1.236 253 G CA -0.377 44.684 45.100 -0.065 0.000 0.969 253 G HN 0.809 nan 8.290 nan 0.000 0.504 254 E N -0.303 119.928 120.200 0.052 0.000 2.333 254 E HA -0.118 4.235 4.350 0.004 0.000 0.198 254 E C 1.255 177.997 176.600 0.237 0.000 1.007 254 E CA 1.138 57.633 56.400 0.158 0.000 0.845 254 E CB 0.195 29.957 29.700 0.104 0.000 0.766 254 E HN 0.606 nan 8.360 nan 0.000 0.507 255 D N -1.232 119.228 120.400 0.101 0.000 2.339 255 D HA 0.047 4.689 4.640 0.004 0.000 0.217 255 D C 1.271 177.561 176.300 -0.017 0.000 1.050 255 D CA 0.624 54.685 54.000 0.102 0.000 0.856 255 D CB 0.272 41.092 40.800 0.033 0.000 0.922 255 D HN 0.139 nan 8.370 nan 0.000 0.518 256 G N 0.206 108.772 108.800 -0.390 0.000 2.179 256 G HA2 -0.306 3.657 3.960 0.004 0.000 0.260 256 G HA3 -0.306 3.657 3.960 0.004 0.000 0.260 256 G C 0.201 174.834 174.900 -0.444 0.000 0.977 256 G CA 0.232 44.789 45.100 -0.906 0.000 0.641 256 G HN 0.459 nan 8.290 nan 0.000 0.533 257 K N -0.000 120.250 120.400 -0.250 0.000 2.098 257 K HA 0.556 4.879 4.320 0.004 0.000 0.257 257 K C 0.663 177.171 176.600 -0.153 0.000 0.999 257 K CA -0.751 55.438 56.287 -0.163 0.000 0.924 257 K CB 1.797 34.238 32.500 -0.099 0.000 1.028 257 K HN 0.006 nan 8.250 nan 0.000 0.466 258 V N 2.532 122.377 119.914 -0.115 0.000 2.485 258 V HA -0.047 4.075 4.120 0.004 0.000 0.287 258 V C 0.970 177.008 176.094 -0.094 0.000 1.022 258 V CA 0.552 62.785 62.300 -0.111 0.000 1.067 258 V CB 0.527 32.297 31.823 -0.089 0.000 0.967 258 V HN 0.996 nan 8.190 nan 0.000 0.479 259 A N 4.424 127.184 122.820 -0.099 0.000 1.973 259 A HA 0.406 4.728 4.320 0.004 0.000 0.210 259 A C 0.999 178.543 177.584 -0.068 0.000 1.200 259 A CA 0.861 52.854 52.037 -0.073 0.000 0.707 259 A CB 0.187 19.148 19.000 -0.066 0.000 0.862 259 A HN 1.023 nan 8.150 nan 0.000 0.461 260 S N -1.502 114.146 115.700 -0.086 0.000 2.636 260 S HA 0.583 5.056 4.470 0.004 0.000 0.268 260 S C -1.167 173.370 174.600 -0.105 0.000 1.159 260 S CA -0.228 57.925 58.200 -0.079 0.000 0.815 260 S CB 0.976 64.139 63.200 -0.062 0.000 1.130 260 S HN 0.918 nan 8.310 nan 0.000 0.471 261 Q N -0.330 119.417 119.800 -0.088 0.000 2.575 261 Q HA 0.786 5.129 4.340 0.004 0.000 0.290 261 Q C -1.577 174.381 176.000 -0.070 0.000 0.963 261 Q CA -0.945 54.797 55.803 -0.101 0.000 0.783 261 Q CB 1.682 30.362 28.738 -0.096 0.000 1.467 261 Q HN 1.387 nan 8.270 nan 0.000 0.402 262 S N 0.126 115.785 115.700 -0.069 0.000 2.565 262 S HA 0.716 5.189 4.470 0.004 0.000 0.269 262 S C -1.413 173.165 174.600 -0.037 0.000 1.153 262 S CA -1.020 57.155 58.200 -0.043 0.000 0.835 262 S CB 2.338 65.520 63.200 -0.030 0.000 1.122 262 S HN 0.793 nan 8.310 nan 0.000 0.462 263 R N 1.174 121.660 120.500 -0.024 0.000 2.513 263 R HA 0.608 4.951 4.340 0.004 0.000 0.301 263 R C 0.088 176.383 176.300 -0.009 0.000 0.968 263 R CA -0.300 55.789 56.100 -0.019 0.000 0.872 263 R CB 1.828 32.114 30.300 -0.023 0.000 1.177 263 R HN 1.002 nan 8.270 nan 0.000 0.444 264 S N 2.817 118.517 115.700 -0.000 0.000 2.634 264 S HA 0.260 4.732 4.470 0.004 0.000 0.261 264 S C 0.036 174.634 174.600 -0.002 0.000 1.271 264 S CA -0.608 57.600 58.200 0.013 0.000 0.985 264 S CB 0.953 64.175 63.200 0.036 0.000 0.968 264 S HN 0.556 nan 8.310 nan 0.000 0.568 265 K N 0.368 120.772 120.400 0.007 0.000 2.187 265 K HA 0.090 4.413 4.320 0.004 0.000 0.247 265 K C 0.396 176.980 176.600 -0.026 0.000 1.019 265 K CA -0.287 55.996 56.287 -0.007 0.000 0.893 265 K CB 0.138 32.645 32.500 0.011 0.000 1.025 265 K HN 0.683 nan 8.250 nan 0.000 0.500 266 Q N 1.666 121.432 119.800 -0.057 0.000 2.263 266 Q HA -0.114 4.228 4.340 0.004 0.000 0.289 266 Q C 0.580 176.541 176.000 -0.064 0.000 1.061 266 Q CA 0.313 56.046 55.803 -0.116 0.000 0.927 266 Q CB 0.589 29.244 28.738 -0.139 0.000 1.154 266 Q HN 0.578 nan 8.270 nan 0.000 0.378 267 M N 5.051 124.598 119.600 -0.089 0.000 2.412 267 M HA 0.169 4.651 4.480 0.004 0.000 0.263 267 M C -0.592 175.703 176.300 -0.009 0.000 1.122 267 M CA 0.665 55.998 55.300 0.054 0.000 1.179 267 M CB 0.552 33.240 32.600 0.146 0.000 1.335 267 M HN 0.606 nan 8.290 nan 0.000 0.465 268 F N -1.338 118.399 119.950 -0.354 0.000 2.588 268 F HA 0.618 5.144 4.527 -0.001 0.000 0.314 268 F C -0.508 175.131 175.800 -0.267 0.000 1.069 268 F CA -1.381 56.292 58.000 -0.546 0.000 0.931 268 F CB 0.979 39.367 39.000 -1.020 0.000 1.260 268 F HN -0.210 nan 8.300 nan 0.000 0.465 269 S N 1.863 117.485 115.700 -0.130 0.000 2.430 269 S HA 0.233 4.705 4.470 0.004 0.000 0.282 269 S C 0.855 175.403 174.600 -0.088 0.000 1.186 269 S CA -0.549 57.566 58.200 -0.142 0.000 1.060 269 S CB 0.623 63.810 63.200 -0.021 0.000 0.966 269 S HN 0.645 nan 8.310 nan 0.000 0.501 270 V N 5.543 125.301 119.914 -0.260 0.000 2.332 270 V HA -0.168 3.955 4.120 0.004 0.000 0.248 270 V C 2.972 179.023 176.094 -0.072 0.000 1.055 270 V CA 2.589 64.818 62.300 -0.118 0.000 1.038 270 V CB -1.365 30.337 31.823 -0.201 0.000 0.651 270 V HN 0.948 nan 8.190 nan 0.000 0.450 271 K N -0.597 119.757 120.400 -0.077 0.000 2.076 271 K HA -0.168 4.155 4.320 0.004 0.000 0.204 271 K C 1.750 178.343 176.600 -0.011 0.000 1.051 271 K CA 1.731 57.984 56.287 -0.056 0.000 0.949 271 K CB -0.538 31.931 32.500 -0.053 0.000 0.726 271 K HN 0.591 nan 8.250 nan 0.000 0.443 272 D N -0.589 119.821 120.400 0.018 0.000 2.355 272 D HA 0.065 4.707 4.640 0.004 0.000 0.206 272 D C -0.271 176.132 176.300 0.172 0.000 1.010 272 D CA 0.565 54.599 54.000 0.057 0.000 0.875 272 D CB 0.695 41.509 40.800 0.023 0.000 0.966 272 D HN 0.431 nan 8.370 nan 0.000 0.512 273 D N 0.214 120.725 120.400 0.184 0.000 3.118 273 D HA 0.126 4.768 4.640 0.004 0.000 0.286 273 D C -2.712 173.646 176.300 0.096 0.000 1.255 273 D CA -1.548 52.619 54.000 0.277 0.000 0.748 273 D CB 1.115 42.128 40.800 0.355 0.000 1.332 273 D HN -0.116 nan 8.370 nan 0.000 0.575 274 P HA 0.140 nan 4.420 nan 0.000 0.268 274 P C 0.389 177.396 177.300 -0.489 0.000 1.204 274 P CA -0.189 62.686 63.100 -0.375 0.000 0.768 274 P CB 0.705 31.904 31.700 -0.834 0.000 0.842 275 I N -0.649 119.486 120.570 -0.724 0.000 2.677 275 I HA 0.451 4.623 4.170 0.004 0.000 0.305 275 I C 0.072 176.039 176.117 -0.250 0.000 0.988 275 I CA -1.097 59.920 61.300 -0.472 0.000 1.260 275 I CB 0.331 37.872 38.000 -0.764 0.000 1.410 275 I HN -0.001 nan 8.210 nan 0.000 0.523 276 F N 3.339 123.297 119.950 0.014 0.000 2.471 276 F HA 0.240 4.772 4.527 0.008 0.000 0.353 276 F C 1.533 177.385 175.800 0.087 0.000 1.113 276 F CA -0.336 57.717 58.000 0.088 0.000 1.262 276 F CB 0.838 39.907 39.000 0.115 0.000 1.146 276 F HN 0.526 nan 8.300 nan 0.000 0.578 277 I N 0.350 121.058 120.570 0.230 0.000 2.676 277 I HA 0.135 4.307 4.170 0.004 0.000 0.259 277 I C 1.076 177.410 176.117 0.362 0.000 1.194 277 I CA 0.212 61.633 61.300 0.203 0.000 1.473 277 I CB -0.648 37.406 38.000 0.089 0.000 1.096 277 I HN 0.435 nan 8.210 nan 0.000 0.443 278 A N 4.382 127.421 122.820 0.365 0.000 2.484 278 A HA 0.380 4.703 4.320 0.004 0.000 0.268 278 A C -2.237 175.480 177.584 0.222 0.000 1.114 278 A CA -1.035 51.184 52.037 0.304 0.000 0.780 278 A CB -0.748 18.422 19.000 0.285 0.000 1.061 278 A HN 0.267 nan 8.150 nan 0.000 0.505 279 P HA 0.374 nan 4.420 nan 0.000 0.282 279 P C -0.587 176.639 177.300 -0.124 0.000 1.249 279 P CA -0.273 62.685 63.100 -0.238 0.000 0.806 279 P CB 1.487 33.080 31.700 -0.178 0.000 0.984 280 A N 3.861 126.581 122.820 -0.167 0.000 2.391 280 A HA 0.377 4.699 4.320 0.004 0.000 0.316 280 A C -0.405 177.195 177.584 0.025 0.000 1.381 280 A CA -0.426 51.604 52.037 -0.013 0.000 0.998 280 A CB -0.738 18.285 19.000 0.039 0.000 1.147 280 A HN 0.519 nan 8.150 nan 0.000 0.545 281 L N 2.761 124.008 121.223 0.041 0.000 2.272 281 L HA 0.511 4.854 4.340 0.004 0.000 0.289 281 L C -0.383 176.544 176.870 0.095 0.000 1.032 281 L CA -0.059 54.822 54.840 0.069 0.000 0.810 281 L CB 1.039 43.146 42.059 0.080 0.000 1.205 281 L HN 0.675 nan 8.230 nan 0.000 0.422 282 D N 2.333 122.791 120.400 0.097 0.000 2.487 282 D HA 0.205 4.847 4.640 0.004 0.000 0.262 282 D C 0.643 176.981 176.300 0.063 0.000 1.130 282 D CA -0.383 53.653 54.000 0.059 0.000 1.038 282 D CB 1.620 42.440 40.800 0.034 0.000 1.142 282 D HN 0.547 nan 8.370 nan 0.000 0.575 283 K N -0.633 119.777 120.400 0.016 0.000 2.148 283 K HA -0.124 4.198 4.320 0.004 0.000 0.204 283 K C 0.255 176.853 176.600 -0.004 0.000 1.050 283 K CA 1.542 57.854 56.287 0.042 0.000 0.942 283 K CB 0.198 32.707 32.500 0.015 0.000 0.724 283 K HN 0.394 nan 8.250 nan 0.000 0.446 284 D N -0.849 119.375 120.400 -0.294 0.000 2.538 284 D HA 0.032 4.675 4.640 0.004 0.000 0.241 284 D C -0.581 174.844 176.300 -1.458 0.000 1.297 284 D CA -0.381 53.139 54.000 -0.800 0.000 0.804 284 D CB 0.149 40.734 40.800 -0.359 0.000 1.122 284 D HN 0.212 nan 8.370 nan 0.000 0.519 285 K N -1.011 118.788 120.400 -1.001 0.000 2.555 285 K HA 0.829 5.151 4.320 0.004 0.000 0.279 285 K C -1.684 174.806 176.600 -0.183 0.000 0.986 285 K CA -1.236 54.665 56.287 -0.644 0.000 0.880 285 K CB 2.047 34.313 32.500 -0.390 0.000 1.474 285 K HN -0.024 nan 8.250 nan 0.000 0.433 286 A N 1.470 124.241 122.820 -0.082 0.000 2.414 286 A HA 0.577 4.899 4.320 0.004 0.000 0.306 286 A C -1.353 175.954 177.584 -0.462 0.000 1.054 286 A CA -0.807 51.122 52.037 -0.179 0.000 0.724 286 A CB 0.911 19.883 19.000 -0.046 0.000 1.267 286 A HN 0.738 nan 8.150 nan 0.000 0.418 287 H N 0.483 119.407 119.070 -0.243 0.000 2.533 287 H HA 0.668 5.227 4.556 0.003 0.000 0.343 287 H C -1.545 173.501 175.328 -0.470 0.000 1.160 287 H CA -0.135 55.817 56.048 -0.160 0.000 1.218 287 H CB 1.599 31.357 29.762 -0.008 0.000 1.566 287 H HN 0.537 nan 8.280 nan 0.000 0.522 288 F N 0.420 120.494 119.950 0.207 0.000 2.565 288 F HA 0.292 4.822 4.527 0.005 0.000 0.313 288 F C 0.150 176.016 175.800 0.110 0.000 1.091 288 F CA -1.123 56.958 58.000 0.135 0.000 0.915 288 F CB 1.914 40.963 39.000 0.082 0.000 1.208 288 F HN 0.275 nan 8.300 nan 0.000 0.453 289 V N -0.179 119.890 119.914 0.258 0.000 2.713 289 V HA 0.886 5.009 4.120 0.004 0.000 0.307 289 V C -0.143 176.162 176.094 0.353 0.000 1.052 289 V CA -0.623 61.781 62.300 0.174 0.000 0.967 289 V CB 1.377 33.200 31.823 -0.000 0.000 1.019 289 V HN 0.854 nan 8.190 nan 0.000 0.459 290 S N 2.274 118.160 115.700 0.310 0.000 2.718 290 S HA 0.481 4.954 4.470 0.004 0.000 0.300 290 S C 0.580 175.408 174.600 0.379 0.000 1.117 290 S CA -0.571 57.821 58.200 0.319 0.000 1.002 290 S CB 0.951 64.333 63.200 0.303 0.000 1.092 290 S HN 0.716 nan 8.310 nan 0.000 0.542 291 Y N -0.495 119.713 120.300 -0.152 0.000 2.315 291 Y HA -0.159 4.389 4.550 -0.003 0.000 0.288 291 Y C 1.002 176.667 175.900 -0.391 0.000 1.154 291 Y CA 1.243 59.122 58.100 -0.368 0.000 1.229 291 Y CB -0.248 37.715 38.460 -0.828 0.000 0.980 291 Y HN 0.710 nan 8.280 nan 0.000 0.540 292 Y N -1.130 119.295 120.300 0.208 0.000 2.555 292 Y HA 0.325 4.878 4.550 0.006 0.000 0.259 292 Y C 1.458 177.405 175.900 0.079 0.000 1.179 292 Y CA 0.046 58.216 58.100 0.117 0.000 1.230 292 Y CB 0.781 39.300 38.460 0.098 0.000 1.146 292 Y HN 0.090 nan 8.280 nan 0.000 0.526 293 G N 0.621 109.516 108.800 0.159 0.000 2.137 293 G HA2 -0.266 3.696 3.960 0.004 0.000 0.237 293 G HA3 -0.266 3.696 3.960 0.004 0.000 0.237 293 G C -0.248 174.657 174.900 0.008 0.000 1.002 293 G CA -0.276 44.858 45.100 0.057 0.000 0.702 293 G HN 0.288 nan 8.290 nan 0.000 0.515 294 N N -0.774 117.948 118.700 0.036 0.000 2.476 294 N HA 0.632 5.375 4.740 0.004 0.000 0.275 294 N C 0.063 175.417 175.510 -0.261 0.000 1.190 294 N CA -0.202 52.770 53.050 -0.130 0.000 0.977 294 N CB 1.853 40.295 38.487 -0.075 0.000 1.200 294 N HN 0.137 nan 8.380 nan 0.000 0.515 295 V N 1.572 121.110 119.914 -0.627 0.000 2.604 295 V HA 0.441 4.564 4.120 0.004 0.000 0.305 295 V C -1.070 174.689 176.094 -0.558 0.000 1.043 295 V CA -0.645 61.259 62.300 -0.661 0.000 0.888 295 V CB 0.783 31.735 31.823 -1.453 0.000 0.995 295 V HN 0.493 nan 8.190 nan 0.000 0.429 296 Y N 1.083 121.404 120.300 0.034 0.000 2.524 296 Y HA 0.720 5.274 4.550 0.006 0.000 0.344 296 Y C 0.434 176.518 175.900 0.306 0.000 1.012 296 Y CA -0.585 57.629 58.100 0.191 0.000 1.068 296 Y CB 2.573 41.154 38.460 0.201 0.000 1.249 296 Y HN 0.579 nan 8.280 nan 0.000 0.468 297 S N 0.905 116.867 115.700 0.435 0.000 2.548 297 S HA 0.861 5.333 4.470 0.004 0.000 0.286 297 S C -1.226 173.539 174.600 0.276 0.000 1.098 297 S CA -0.890 57.476 58.200 0.277 0.000 0.930 297 S CB 1.770 65.079 63.200 0.181 0.000 1.070 297 S HN 0.709 nan 8.310 nan 0.000 0.480 298 A N 1.994 124.956 122.820 0.236 0.000 2.340 298 A HA 0.588 4.911 4.320 0.004 0.000 0.297 298 A C -1.087 176.603 177.584 0.177 0.000 1.195 298 A CA -0.600 51.601 52.037 0.273 0.000 0.769 298 A CB 0.555 19.810 19.000 0.425 0.000 1.163 298 A HN 0.688 nan 8.150 nan 0.000 0.472 299 D N 2.997 123.458 120.400 0.103 0.000 2.329 299 D HA 0.420 5.062 4.640 0.004 0.000 0.232 299 D C -0.522 175.802 176.300 0.040 0.000 1.088 299 D CA -0.266 53.707 54.000 -0.045 0.000 0.835 299 D CB 0.575 41.353 40.800 -0.037 0.000 1.078 299 D HN 0.417 nan 8.370 nan 0.000 0.495 300 F N 1.621 121.587 119.950 0.027 0.000 2.855 300 F HA 0.224 4.754 4.527 0.005 0.000 0.317 300 F C 1.574 177.385 175.800 0.019 0.000 1.169 300 F CA -0.691 57.325 58.000 0.026 0.000 1.299 300 F CB -0.324 38.695 39.000 0.032 0.000 0.962 300 F HN 0.159 nan 8.300 nan 0.000 0.506 301 S N -0.348 115.301 115.700 -0.086 0.000 2.383 301 S HA 0.154 4.626 4.470 0.004 0.000 0.227 301 S C 1.309 175.924 174.600 0.025 0.000 1.026 301 S CA 0.541 58.712 58.200 -0.049 0.000 0.981 301 S CB -0.808 62.346 63.200 -0.078 0.000 0.818 301 S HN 0.523 nan 8.310 nan 0.000 0.472 302 G N 0.316 109.140 108.800 0.040 0.000 2.535 302 G HA2 0.403 4.366 3.960 0.004 0.000 0.303 302 G HA3 0.403 4.366 3.960 0.004 0.000 0.303 302 G C -0.228 174.709 174.900 0.063 0.000 1.237 302 G CA -0.371 44.755 45.100 0.043 0.000 0.986 302 G HN 0.083 nan 8.290 nan 0.000 0.494 303 D N -0.214 120.212 120.400 0.044 0.000 2.312 303 D HA 0.188 4.830 4.640 0.004 0.000 0.211 303 D C 1.431 177.754 176.300 0.039 0.000 0.964 303 D CA 1.319 55.342 54.000 0.038 0.000 0.877 303 D CB 0.216 41.028 40.800 0.021 0.000 0.924 303 D HN 0.612 nan 8.370 nan 0.000 0.515 304 E N -0.326 119.901 120.200 0.044 0.000 2.227 304 E HA 0.535 4.887 4.350 0.004 0.000 0.268 304 E C -0.598 176.045 176.600 0.073 0.000 0.907 304 E CA -0.747 55.680 56.400 0.045 0.000 0.786 304 E CB 1.598 31.317 29.700 0.030 0.000 1.191 304 E HN -0.064 nan 8.360 nan 0.000 0.411 305 V N 1.386 121.351 119.914 0.085 0.000 2.508 305 V HA 0.611 4.733 4.120 0.004 0.000 0.281 305 V C 0.789 176.943 176.094 0.099 0.000 1.041 305 V CA -0.049 62.326 62.300 0.125 0.000 1.016 305 V CB 0.426 32.332 31.823 0.137 0.000 0.984 305 V HN 0.980 nan 8.190 nan 0.000 0.478 306 K N 4.390 124.851 120.400 0.102 0.000 2.213 306 K HA 0.745 5.067 4.320 0.004 0.000 0.270 306 K C -0.585 176.083 176.600 0.114 0.000 1.002 306 K CA -0.351 55.988 56.287 0.087 0.000 0.868 306 K CB 1.614 34.153 32.500 0.065 0.000 1.093 306 K HN 1.042 nan 8.250 nan 0.000 0.454 307 V N -2.235 117.751 119.914 0.120 0.000 2.667 307 V HA 0.977 5.099 4.120 0.004 0.000 0.308 307 V C -0.204 175.994 176.094 0.173 0.000 1.048 307 V CA 0.103 62.500 62.300 0.162 0.000 0.928 307 V CB 1.257 33.175 31.823 0.159 0.000 1.004 307 V HN 1.149 nan 8.190 nan 0.000 0.444 308 D N 0.187 120.726 120.400 0.231 0.000 2.615 308 D HA 0.894 5.537 4.640 0.004 0.000 0.267 308 D C 0.057 176.539 176.300 0.303 0.000 1.236 308 D CA 0.009 54.147 54.000 0.230 0.000 0.839 308 D CB 1.314 42.226 40.800 0.187 0.000 1.380 308 D HN 2.425 nan 8.370 nan 0.000 0.433 309 G N -0.061 108.870 108.800 0.217 0.000 2.459 309 G HA2 0.404 4.366 3.960 0.004 0.000 0.685 309 G HA3 0.404 4.366 3.960 0.004 0.000 0.685 309 G C -3.217 171.692 174.900 0.014 0.000 1.303 309 G CA -0.151 44.962 45.100 0.022 0.000 0.907 309 G HN 0.879 nan 8.290 nan 0.000 0.632 310 P HA 0.635 nan 4.420 nan 0.000 0.290 310 P C -0.495 176.750 177.300 -0.092 0.000 1.283 310 P CA -0.637 62.133 63.100 -0.549 0.000 0.869 310 P CB 0.977 32.393 31.700 -0.474 0.000 1.100 311 W N -0.057 121.124 121.300 -0.198 0.000 2.781 311 W HA 0.583 5.247 4.660 0.007 0.000 0.345 311 W C -1.079 175.406 176.519 -0.056 0.000 1.085 311 W CA -1.152 56.143 57.345 -0.084 0.000 1.198 311 W CB 0.908 30.341 29.460 -0.045 0.000 1.423 311 W HN 0.242 nan 8.180 nan 0.000 0.532 312 S N 1.386 117.221 115.700 0.225 0.000 2.525 312 S HA 0.317 4.790 4.470 0.004 0.000 0.278 312 S C 0.911 175.612 174.600 0.167 0.000 1.234 312 S CA -0.629 57.628 58.200 0.095 0.000 1.058 312 S CB 0.860 64.137 63.200 0.129 0.000 0.983 312 S HN 0.531 nan 8.310 nan 0.000 0.495 313 L N 4.057 125.291 121.223 0.017 0.000 2.465 313 L HA 0.177 4.520 4.340 0.004 0.000 0.224 313 L C -0.039 177.008 176.870 0.295 0.000 1.145 313 L CA 0.546 55.475 54.840 0.147 0.000 0.834 313 L CB -0.244 41.860 42.059 0.074 0.000 0.944 313 L HN 0.458 nan 8.230 nan 0.000 0.451 314 L N 0.676 122.039 121.223 0.234 0.000 2.307 314 L HA 0.295 4.638 4.340 0.004 0.000 0.284 314 L C -0.130 176.829 176.870 0.149 0.000 1.023 314 L CA -0.818 54.168 54.840 0.242 0.000 0.810 314 L CB 1.178 43.370 42.059 0.221 0.000 1.231 314 L HN 0.132 nan 8.230 nan 0.000 0.423 315 N N 0.477 119.232 118.700 0.092 0.000 2.405 315 N HA 0.107 4.849 4.740 0.004 0.000 0.269 315 N C 0.276 175.826 175.510 0.067 0.000 1.249 315 N CA -0.561 52.518 53.050 0.047 0.000 0.974 315 N CB 0.511 38.987 38.487 -0.018 0.000 1.204 315 N HN 0.396 nan 8.380 nan 0.000 0.565 316 D N -0.398 120.031 120.400 0.048 0.000 2.144 316 D HA -0.146 4.497 4.640 0.004 0.000 0.199 316 D C 1.219 177.565 176.300 0.077 0.000 0.984 316 D CA 1.438 55.473 54.000 0.059 0.000 0.834 316 D CB -0.136 40.688 40.800 0.041 0.000 0.955 316 D HN 0.703 nan 8.370 nan 0.000 0.465 317 E N 0.595 120.832 120.200 0.061 0.000 2.047 317 E HA -0.143 4.210 4.350 0.004 0.000 0.191 317 E C 1.657 178.353 176.600 0.160 0.000 0.987 317 E CA 0.936 57.386 56.400 0.082 0.000 0.799 317 E CB 0.024 29.744 29.700 0.034 0.000 0.752 317 E HN 0.220 nan 8.360 nan 0.000 0.449 318 D N 1.127 121.613 120.400 0.144 0.000 2.106 318 D HA -0.183 4.459 4.640 0.004 0.000 0.191 318 D C 1.775 178.299 176.300 0.374 0.000 0.997 318 D CA 1.296 55.471 54.000 0.293 0.000 0.834 318 D CB -0.192 40.766 40.800 0.263 0.000 0.956 318 D HN 0.123 nan 8.370 nan 0.000 0.448 319 K N 0.579 121.119 120.400 0.234 0.000 2.063 319 K HA -0.053 4.269 4.320 0.004 0.000 0.208 319 K C 2.157 178.855 176.600 0.163 0.000 1.048 319 K CA 1.179 57.578 56.287 0.186 0.000 0.928 319 K CB -0.132 32.445 32.500 0.129 0.000 0.713 319 K HN 0.050 nan 8.250 nan 0.000 0.442 320 A N 1.629 124.540 122.820 0.151 0.000 2.019 320 A HA -0.134 4.188 4.320 0.004 0.000 0.219 320 A C 1.600 179.262 177.584 0.130 0.000 1.164 320 A CA 1.299 53.408 52.037 0.120 0.000 0.644 320 A CB -0.091 18.970 19.000 0.101 0.000 0.805 320 A HN 0.151 nan 8.150 nan 0.000 0.449 321 K N -0.326 120.195 120.400 0.202 0.000 2.410 321 K HA 0.080 4.403 4.320 0.004 0.000 0.200 321 K C -0.411 176.220 176.600 0.051 0.000 1.023 321 K CA -0.083 56.299 56.287 0.158 0.000 1.149 321 K CB 0.076 32.744 32.500 0.280 0.000 0.859 321 K HN 0.454 nan 8.250 nan 0.000 0.514 322 N N 0.649 119.418 118.700 0.114 0.000 2.740 322 N HA -0.168 4.575 4.740 0.004 0.000 0.248 322 N C -1.194 174.305 175.510 -0.018 0.000 1.062 322 N CA 0.766 53.846 53.050 0.051 0.000 0.704 322 N CB -1.229 37.257 38.487 -0.001 0.000 0.968 322 N HN 0.253 nan 8.380 nan 0.000 0.547 323 W N 0.733 122.036 121.300 0.004 0.000 2.308 323 W HA 0.335 4.997 4.660 0.004 0.000 0.324 323 W C 1.113 177.499 176.519 -0.221 0.000 1.387 323 W CA -0.169 57.112 57.345 -0.107 0.000 1.250 323 W CB 0.575 30.046 29.460 0.018 0.000 1.257 323 W HN 0.045 nan 8.180 nan 0.000 0.554 324 V N 2.178 121.953 119.914 -0.233 0.000 3.130 324 V HA 0.713 4.835 4.120 0.004 0.000 0.310 324 V C -2.793 173.056 176.094 -0.408 0.000 1.158 324 V CA -3.537 58.604 62.300 -0.264 0.000 1.029 324 V CB 1.851 33.542 31.823 -0.219 0.000 1.057 324 V HN 0.217 nan 8.190 nan 0.000 0.436 325 P HA 0.639 nan 4.420 nan 0.000 0.274 325 P C -0.198 177.058 177.300 -0.073 0.000 1.237 325 P CA 0.227 63.182 63.100 -0.241 0.000 0.793 325 P CB 1.102 32.600 31.700 -0.336 0.000 0.977 326 G N -0.674 108.112 108.800 -0.023 0.000 2.755 326 G HA2 0.637 4.599 3.960 0.004 0.000 0.297 326 G HA3 0.637 4.599 3.960 0.004 0.000 0.297 326 G C -0.909 174.011 174.900 0.033 0.000 1.441 326 G CA -0.156 45.016 45.100 0.121 0.000 0.964 326 G HN 0.796 nan 8.290 nan 0.000 0.540 327 G N -0.445 108.346 108.800 -0.016 0.000 2.320 327 G HA2 0.363 4.326 3.960 0.004 0.000 0.274 327 G HA3 0.363 4.326 3.960 0.004 0.000 0.274 327 G C -0.571 174.270 174.900 -0.098 0.000 1.324 327 G CA 0.101 45.216 45.100 0.026 0.000 0.957 327 G HN 0.717 nan 8.290 nan 0.000 0.481 328 Y N -0.054 120.360 120.300 0.189 0.000 3.031 328 Y HA 0.390 4.937 4.550 -0.005 0.000 0.193 328 Y C 1.626 177.695 175.900 0.281 0.000 0.940 328 Y CA 0.226 58.438 58.100 0.186 0.000 1.653 328 Y CB 0.323 38.699 38.460 -0.140 0.000 1.333 328 Y HN 0.309 nan 8.280 nan 0.000 0.451 329 N N 2.956 121.861 118.700 0.342 0.000 3.050 329 N HA 0.120 4.862 4.740 0.004 0.000 0.289 329 N C 0.587 176.223 175.510 0.210 0.000 1.209 329 N CA 0.205 53.422 53.050 0.278 0.000 1.154 329 N CB 0.156 38.762 38.487 0.199 0.000 1.444 329 N HN 0.483 nan 8.380 nan 0.000 0.529 330 L N -0.973 120.337 121.223 0.146 0.000 2.592 330 L HA 0.279 4.621 4.340 0.004 0.000 0.227 330 L C 0.329 177.021 176.870 -0.297 0.000 1.127 330 L CA -0.001 54.851 54.840 0.019 0.000 0.884 330 L CB 0.188 42.230 42.059 -0.028 0.000 1.065 330 L HN -0.077 nan 8.230 nan 0.000 0.457 331 V N -2.656 117.156 119.914 -0.170 0.000 3.141 331 V HA 1.048 5.171 4.120 0.004 0.000 0.312 331 V C -0.151 175.898 176.094 -0.075 0.000 1.157 331 V CA 0.057 62.258 62.300 -0.164 0.000 1.041 331 V CB 1.257 33.021 31.823 -0.098 0.000 1.071 331 V HN 0.116 nan 8.190 nan 0.000 0.441 332 G N 0.568 109.363 108.800 -0.009 0.000 2.698 332 G HA2 0.657 4.620 3.960 0.004 0.000 0.293 332 G HA3 0.657 4.620 3.960 0.004 0.000 0.293 332 G C -2.366 172.634 174.900 0.167 0.000 1.437 332 G CA -0.712 44.423 45.100 0.058 0.000 0.852 332 G HN 1.222 nan 8.290 nan 0.000 0.499 333 L N 1.062 122.379 121.223 0.155 0.000 2.381 333 L HA 0.542 4.884 4.340 0.004 0.000 0.274 333 L C -0.463 176.535 176.870 0.212 0.000 0.988 333 L CA -0.845 54.108 54.840 0.188 0.000 0.824 333 L CB 1.852 43.986 42.059 0.125 0.000 1.263 333 L HN 0.722 nan 8.230 nan 0.000 0.410 334 H N 5.099 124.295 119.070 0.210 0.000 2.761 334 H HA 0.291 4.849 4.556 0.004 0.000 0.284 334 H C 0.459 175.838 175.328 0.086 0.000 1.105 334 H CA -0.047 56.087 56.048 0.143 0.000 1.352 334 H CB 0.947 30.848 29.762 0.231 0.000 1.423 334 H HN 0.748 nan 8.280 nan 0.000 0.464 335 R N 3.026 123.388 120.500 -0.229 0.000 2.075 335 R HA -0.085 4.257 4.340 0.004 0.000 0.232 335 R C 2.235 178.448 176.300 -0.145 0.000 1.126 335 R CA 1.282 57.306 56.100 -0.126 0.000 0.963 335 R CB 0.015 30.256 30.300 -0.098 0.000 0.858 335 R HN 0.605 nan 8.270 nan 0.000 0.435 336 A N 1.034 123.673 122.820 -0.302 0.000 1.933 336 A HA -0.180 4.142 4.320 0.004 0.000 0.218 336 A C 2.172 179.761 177.584 0.010 0.000 1.175 336 A CA 2.048 54.004 52.037 -0.135 0.000 0.628 336 A CB -0.370 18.552 19.000 -0.130 0.000 0.814 336 A HN 0.444 nan 8.150 nan 0.000 0.444 337 S N -2.651 113.134 115.700 0.141 0.000 2.503 337 S HA 0.383 4.856 4.470 0.004 0.000 0.215 337 S C 1.500 176.159 174.600 0.098 0.000 1.003 337 S CA 1.135 59.443 58.200 0.181 0.000 0.910 337 S CB -0.130 63.251 63.200 0.302 0.000 0.790 337 S HN 1.928 nan 8.310 nan 0.000 0.514 338 G N 1.750 110.603 108.800 0.087 0.000 2.155 338 G HA2 -0.280 3.682 3.960 0.004 0.000 0.257 338 G HA3 -0.280 3.682 3.960 0.004 0.000 0.257 338 G C 0.058 174.964 174.900 0.011 0.000 0.983 338 G CA 0.040 45.163 45.100 0.038 0.000 0.676 338 G HN 0.583 nan 8.290 nan 0.000 0.528 339 R N -0.285 120.250 120.500 0.058 0.000 2.401 339 R HA 0.472 4.815 4.340 0.004 0.000 0.299 339 R C 0.541 176.781 176.300 -0.100 0.000 1.064 339 R CA 0.013 56.066 56.100 -0.079 0.000 1.000 339 R CB 0.680 30.910 30.300 -0.117 0.000 0.973 339 R HN 0.438 nan 8.270 nan 0.000 0.438 340 M N 3.547 123.012 119.600 -0.225 0.000 2.268 340 M HA 0.306 4.789 4.480 0.004 0.000 0.344 340 M C -1.541 174.548 176.300 -0.352 0.000 1.106 340 M CA -0.616 54.594 55.300 -0.149 0.000 1.010 340 M CB 0.979 33.516 32.600 -0.105 0.000 1.649 340 M HN 0.420 nan 8.290 nan 0.000 0.443 341 Y N 3.607 123.860 120.300 -0.079 0.000 2.360 341 Y HA 0.664 5.216 4.550 0.003 0.000 0.337 341 Y C -0.558 175.206 175.900 -0.228 0.000 1.039 341 Y CA -0.721 57.297 58.100 -0.135 0.000 1.109 341 Y CB 1.632 39.990 38.460 -0.170 0.000 1.201 341 Y HN 0.398 nan 8.280 nan 0.000 0.458 342 V N 3.890 123.726 119.914 -0.129 0.000 2.711 342 V HA 0.323 4.445 4.120 0.004 0.000 0.304 342 V C -0.795 175.178 176.094 -0.202 0.000 1.097 342 V CA -1.537 60.623 62.300 -0.234 0.000 0.906 342 V CB 1.555 33.274 31.823 -0.173 0.000 1.015 342 V HN 0.578 nan 8.190 nan 0.000 0.427 343 F N 5.061 124.948 119.950 -0.105 0.000 2.456 343 F HA 0.566 5.094 4.527 0.002 0.000 0.358 343 F C 0.530 176.223 175.800 -0.179 0.000 1.095 343 F CA -0.042 57.901 58.000 -0.095 0.000 1.216 343 F CB 0.872 39.844 39.000 -0.048 0.000 1.125 343 F HN 0.250 nan 8.300 nan 0.000 0.549 344 M N 4.289 123.904 119.600 0.025 0.000 2.572 344 M HA 0.381 4.863 4.480 0.004 0.000 0.299 344 M C -0.597 175.826 176.300 0.204 0.000 1.205 344 M CA -0.641 54.579 55.300 -0.133 0.000 0.876 344 M CB 2.454 34.569 32.600 -0.807 0.000 1.728 344 M HN 0.631 nan 8.290 nan 0.000 0.458 345 H N -0.348 118.762 119.070 0.067 0.000 2.961 345 H HA 0.682 5.240 4.556 0.003 0.000 0.371 345 H C -3.287 171.678 175.328 -0.606 0.000 1.190 345 H CA -1.819 54.137 56.048 -0.153 0.000 1.138 345 H CB 1.795 31.526 29.762 -0.052 0.000 1.816 345 H HN 0.275 nan 8.280 nan 0.000 0.551 346 P HA 0.079 nan 4.420 nan 0.000 0.279 346 P C -0.434 176.600 177.300 -0.444 0.000 1.276 346 P CA -0.068 62.288 63.100 -1.239 0.000 0.801 346 P CB 0.768 31.711 31.700 -1.263 0.000 1.127 347 D N -2.535 117.672 120.400 -0.321 0.000 2.746 347 D HA -0.121 4.521 4.640 0.004 0.000 0.236 347 D C 0.691 176.949 176.300 -0.069 0.000 1.129 347 D CA 1.243 55.169 54.000 -0.124 0.000 0.691 347 D CB -1.888 38.871 40.800 -0.068 0.000 1.077 347 D HN 0.645 nan 8.370 nan 0.000 0.432 348 G N 0.605 109.336 108.800 -0.115 0.000 2.432 348 G HA2 0.336 4.298 3.960 0.004 0.000 0.239 348 G HA3 0.336 4.298 3.960 0.004 0.000 0.239 348 G C 0.491 175.376 174.900 -0.026 0.000 1.291 348 G CA 0.361 45.408 45.100 -0.089 0.000 0.863 348 G HN 0.442 nan 8.290 nan 0.000 0.560 349 K N 0.122 120.501 120.400 -0.035 0.000 2.614 349 K HA 0.438 4.760 4.320 0.004 0.000 0.293 349 K C -1.049 175.556 176.600 0.008 0.000 1.045 349 K CA -1.053 55.244 56.287 0.016 0.000 0.880 349 K CB 0.860 33.364 32.500 0.006 0.000 1.552 349 K HN 0.326 nan 8.250 nan 0.000 0.404 350 E N 0.201 120.437 120.200 0.059 0.000 2.585 350 E HA 0.220 4.573 4.350 0.004 0.000 0.252 350 E C 0.755 177.371 176.600 0.026 0.000 0.981 350 E CA 2.268 58.712 56.400 0.074 0.000 0.943 350 E CB -0.217 29.535 29.700 0.085 0.000 0.923 350 E HN 0.847 nan 8.360 nan 0.000 0.486 351 G N 2.987 111.824 108.800 0.061 0.000 2.179 351 G HA2 -0.267 3.695 3.960 0.004 0.000 0.220 351 G HA3 -0.267 3.695 3.960 0.004 0.000 0.220 351 G C 0.719 175.439 174.900 -0.300 0.000 0.990 351 G CA 0.494 45.580 45.100 -0.024 0.000 0.646 351 G HN 0.893 nan 8.290 nan 0.000 0.517 352 T N -1.515 112.771 114.554 -0.447 0.000 3.134 352 T HA 0.242 4.595 4.350 0.004 0.000 0.260 352 T C 1.752 176.096 174.700 -0.593 0.000 1.027 352 T CA 0.854 62.292 62.100 -1.104 0.000 0.913 352 T CB -0.510 67.626 68.868 -1.220 0.000 1.046 352 T HN 0.716 nan 8.240 nan 0.000 0.553 353 H N 1.120 119.969 119.070 -0.367 0.000 2.546 353 H HA 0.225 4.779 4.556 -0.003 0.000 0.277 353 H C 0.906 176.186 175.328 -0.081 0.000 1.004 353 H CA 0.435 56.314 56.048 -0.281 0.000 1.231 353 H CB -0.095 29.073 29.762 -0.990 0.000 1.382 353 H HN 0.403 nan 8.280 nan 0.000 0.580 354 K N 0.322 120.516 120.400 -0.343 0.000 2.455 354 K HA 0.157 4.480 4.320 0.004 0.000 0.206 354 K C -0.653 175.934 176.600 -0.021 0.000 1.027 354 K CA -0.529 55.588 56.287 -0.283 0.000 1.113 354 K CB 0.494 32.730 32.500 -0.441 0.000 0.850 354 K HN -0.064 nan 8.250 nan 0.000 0.503 355 F N 2.396 122.140 119.950 -0.343 0.000 2.518 355 F HA 0.152 4.679 4.527 0.001 0.000 0.359 355 F C -1.761 173.859 175.800 -0.300 0.000 1.118 355 F CA -2.934 54.816 58.000 -0.417 0.000 1.287 355 F CB -0.066 38.426 39.000 -0.847 0.000 1.132 355 F HN -0.085 nan 8.300 nan 0.000 0.587 356 P HA 0.081 nan 4.420 nan 0.000 0.268 356 P C -1.059 176.181 177.300 -0.099 0.000 1.208 356 P CA -0.230 62.782 63.100 -0.146 0.000 0.777 356 P CB 0.399 31.993 31.700 -0.177 0.000 0.875 357 A N 2.617 125.335 122.820 -0.170 0.000 2.484 357 A HA 0.355 4.677 4.320 0.004 0.000 0.268 357 A C 1.529 179.144 177.584 0.053 0.000 1.114 357 A CA 0.440 52.454 52.037 -0.038 0.000 0.780 357 A CB -0.577 18.309 19.000 -0.189 0.000 1.061 357 A HN 0.595 nan 8.150 nan 0.000 0.505 358 A N 2.857 125.780 122.820 0.172 0.000 1.929 358 A HA 0.127 4.450 4.320 0.004 0.000 0.216 358 A C 0.859 178.627 177.584 0.305 0.000 1.176 358 A CA 1.291 53.460 52.037 0.220 0.000 0.628 358 A CB -0.041 19.107 19.000 0.246 0.000 0.816 358 A HN 0.827 nan 8.150 nan 0.000 0.444 359 E N -1.742 118.683 120.200 0.374 0.000 2.429 359 E HA 0.579 4.932 4.350 0.004 0.000 0.276 359 E C -1.596 175.203 176.600 0.333 0.000 0.953 359 E CA -0.730 55.889 56.400 0.365 0.000 0.787 359 E CB 1.904 31.896 29.700 0.487 0.000 1.307 359 E HN 0.250 nan 8.360 nan 0.000 0.458 360 I N 1.582 122.353 120.570 0.334 0.000 2.321 360 I HA 0.303 4.475 4.170 0.004 0.000 0.291 360 I C -0.824 175.521 176.117 0.380 0.000 0.998 360 I CA -0.660 60.824 61.300 0.305 0.000 1.227 360 I CB 0.546 38.668 38.000 0.205 0.000 1.368 360 I HN 0.234 nan 8.210 nan 0.000 0.466 361 W N 5.627 126.911 121.300 -0.026 0.000 2.438 361 W HA 0.530 5.194 4.660 0.007 0.000 0.324 361 W C -0.509 175.907 176.519 -0.172 0.000 1.119 361 W CA -1.006 56.274 57.345 -0.107 0.000 1.221 361 W CB 1.094 30.478 29.460 -0.127 0.000 1.253 361 W HN 0.006 nan 8.180 nan 0.000 0.555 362 V N 5.787 125.684 119.914 -0.029 0.000 2.378 362 V HA 0.394 4.517 4.120 0.004 0.000 0.288 362 V C -0.006 175.964 176.094 -0.208 0.000 1.016 362 V CA -0.885 61.237 62.300 -0.295 0.000 0.840 362 V CB 0.888 32.513 31.823 -0.330 0.000 0.994 362 V HN 0.336 nan 8.190 nan 0.000 0.431 363 M N 3.374 122.853 119.600 -0.201 0.000 2.364 363 M HA 0.459 4.941 4.480 0.004 0.000 0.334 363 M C -0.467 175.774 176.300 -0.099 0.000 1.107 363 M CA -0.675 54.588 55.300 -0.061 0.000 0.988 363 M CB 1.598 34.253 32.600 0.091 0.000 1.673 363 M HN 0.555 nan 8.290 nan 0.000 0.441 364 D N 2.292 122.643 120.400 -0.082 0.000 2.339 364 D HA 0.136 4.779 4.640 0.004 0.000 0.241 364 D C 0.916 177.147 176.300 -0.114 0.000 1.183 364 D CA 0.124 54.064 54.000 -0.100 0.000 0.859 364 D CB 1.228 41.964 40.800 -0.108 0.000 1.067 364 D HN 0.755 nan 8.370 nan 0.000 0.484 365 T N 0.691 115.181 114.554 -0.106 0.000 3.055 365 T HA -0.032 4.320 4.350 0.004 0.000 0.265 365 T C 1.820 176.403 174.700 -0.196 0.000 1.111 365 T CA 1.277 63.297 62.100 -0.133 0.000 1.118 365 T CB 0.050 68.788 68.868 -0.216 0.000 0.909 365 T HN 0.371 nan 8.240 nan 0.000 0.501 366 K N 1.917 122.222 120.400 -0.157 0.000 2.067 366 K HA 0.064 4.387 4.320 0.004 0.000 0.203 366 K C 2.546 179.018 176.600 -0.214 0.000 1.048 366 K CA 1.650 57.847 56.287 -0.149 0.000 0.954 366 K CB -1.571 30.873 32.500 -0.092 0.000 0.737 366 K HN 0.688 nan 8.250 nan 0.000 0.444 367 T N -1.935 112.493 114.554 -0.210 0.000 3.067 367 T HA 0.100 4.452 4.350 0.004 0.000 0.257 367 T C 0.709 175.214 174.700 -0.326 0.000 1.105 367 T CA 0.780 62.749 62.100 -0.218 0.000 1.104 367 T CB -0.293 68.484 68.868 -0.152 0.000 0.925 367 T HN 0.543 nan 8.240 nan 0.000 0.498 368 K N 0.836 120.946 120.400 -0.482 0.000 3.117 368 K HA -0.128 4.194 4.320 0.004 0.000 0.269 368 K C -0.677 175.735 176.600 -0.314 0.000 1.098 368 K CA 0.459 56.250 56.287 -0.827 0.000 0.785 368 K CB -1.197 30.550 32.500 -1.255 0.000 1.242 368 K HN 0.496 nan 8.250 nan 0.000 0.491 369 Q N 0.447 120.152 119.800 -0.158 0.000 2.413 369 Q HA 0.331 4.673 4.340 0.004 0.000 0.276 369 Q C -0.367 175.602 176.000 -0.051 0.000 1.099 369 Q CA -0.838 54.922 55.803 -0.070 0.000 0.814 369 Q CB 1.964 30.641 28.738 -0.101 0.000 1.379 369 Q HN 0.220 nan 8.270 nan 0.000 0.436 370 R N 0.879 121.336 120.500 -0.071 0.000 2.442 370 R HA 0.166 4.508 4.340 0.004 0.000 0.291 370 R C 0.844 177.045 176.300 -0.166 0.000 1.069 370 R CA 0.150 56.166 56.100 -0.140 0.000 1.022 370 R CB 0.407 30.529 30.300 -0.297 0.000 0.976 370 R HN 0.545 nan 8.270 nan 0.000 0.443 371 V N 0.821 120.641 119.914 -0.158 0.000 3.661 371 V HA 0.527 4.649 4.120 0.004 0.000 0.271 371 V C 0.208 176.214 176.094 -0.148 0.000 1.315 371 V CA 0.618 62.833 62.300 -0.142 0.000 1.072 371 V CB 0.111 31.863 31.823 -0.118 0.000 0.830 371 V HN 0.714 nan 8.190 nan 0.000 0.443 372 A N 1.202 123.916 122.820 -0.176 0.000 2.597 372 A HA 0.865 5.187 4.320 0.004 0.000 0.292 372 A C -0.815 176.656 177.584 -0.187 0.000 1.057 372 A CA -0.738 51.207 52.037 -0.154 0.000 0.674 372 A CB 1.410 20.357 19.000 -0.088 0.000 1.278 372 A HN 0.701 nan 8.150 nan 0.000 0.416 373 R N 0.716 121.119 120.500 -0.161 0.000 2.515 373 R HA 0.768 5.110 4.340 0.004 0.000 0.278 373 R C -1.276 175.022 176.300 -0.004 0.000 1.107 373 R CA -0.520 55.506 56.100 -0.124 0.000 0.945 373 R CB 1.003 31.059 30.300 -0.407 0.000 1.219 373 R HN 1.286 nan 8.270 nan 0.000 0.434 374 I N -1.784 118.844 120.570 0.096 0.000 3.074 374 I HA 0.643 4.815 4.170 0.004 0.000 0.310 374 I C -2.788 173.429 176.117 0.167 0.000 1.153 374 I CA -3.366 58.001 61.300 0.112 0.000 0.993 374 I CB 2.572 40.633 38.000 0.101 0.000 1.237 374 I HN 0.328 nan 8.210 nan 0.000 0.443 375 P HA 0.106 nan 4.420 nan 0.000 0.265 375 P C 0.635 178.050 177.300 0.191 0.000 1.193 375 P CA 0.192 63.398 63.100 0.177 0.000 0.765 375 P CB 0.770 32.558 31.700 0.147 0.000 0.823 376 G N 3.079 111.987 108.800 0.179 0.000 2.623 376 G HA2 -0.120 3.842 3.960 0.004 0.000 0.214 376 G HA3 -0.120 3.842 3.960 0.004 0.000 0.214 376 G C 0.419 175.365 174.900 0.077 0.000 1.138 376 G CA -0.234 44.954 45.100 0.146 0.000 0.794 376 G HN 0.536 nan 8.290 nan 0.000 0.535 377 R N -0.037 120.510 120.500 0.077 0.000 3.627 377 R HA -0.163 4.179 4.340 0.004 0.000 0.281 377 R C -0.098 176.183 176.300 -0.032 0.000 1.140 377 R CA 0.537 56.661 56.100 0.040 0.000 0.761 377 R CB -1.951 28.398 30.300 0.080 0.000 1.181 377 R HN 0.324 nan 8.270 nan 0.000 0.472 378 D N -2.662 117.701 120.400 -0.062 0.000 2.911 378 D HA -0.200 4.442 4.640 0.004 0.000 0.227 378 D C 0.309 176.482 176.300 -0.212 0.000 1.164 378 D CA 1.703 55.629 54.000 -0.123 0.000 0.782 378 D CB -1.035 39.705 40.800 -0.100 0.000 1.094 378 D HN 0.691 nan 8.370 nan 0.000 0.425 379 A N -0.407 122.216 122.820 -0.329 0.000 2.407 379 A HA 0.524 4.846 4.320 0.004 0.000 0.248 379 A C 1.364 178.465 177.584 -0.805 0.000 1.082 379 A CA -0.056 51.660 52.037 -0.534 0.000 0.785 379 A CB 0.518 19.145 19.000 -0.622 0.000 1.020 379 A HN 0.265 nan 8.150 nan 0.000 0.489 380 L N 0.422 121.355 121.223 -0.484 0.000 2.730 380 L HA 0.201 4.544 4.340 0.004 0.000 0.236 380 L C 0.460 177.438 176.870 0.180 0.000 1.061 380 L CA 0.422 55.162 54.840 -0.166 0.000 0.898 380 L CB 0.461 42.541 42.059 0.035 0.000 1.270 380 L HN 0.624 nan 8.230 nan 0.000 0.500 381 S N 0.223 116.074 115.700 0.252 0.000 2.595 381 S HA 0.799 5.271 4.470 0.004 0.000 0.281 381 S C -0.685 174.186 174.600 0.452 0.000 1.117 381 S CA -0.637 57.803 58.200 0.400 0.000 0.873 381 S CB 2.556 65.854 63.200 0.163 0.000 1.108 381 S HN 0.170 nan 8.310 nan 0.000 0.477 382 M N -0.047 119.731 119.600 0.296 0.000 2.755 382 M HA 0.856 5.338 4.480 0.004 0.000 0.273 382 M C -1.076 175.280 176.300 0.094 0.000 1.278 382 M CA -0.535 54.870 55.300 0.175 0.000 0.819 382 M CB 2.065 34.678 32.600 0.022 0.000 1.694 382 M HN 0.514 nan 8.290 nan 0.000 0.460 383 T N 0.653 115.256 114.554 0.081 0.000 2.889 383 T HA 0.683 5.036 4.350 0.004 0.000 0.315 383 T C -1.914 172.875 174.700 0.147 0.000 1.291 383 T CA -0.643 61.523 62.100 0.110 0.000 1.028 383 T CB 1.633 70.581 68.868 0.134 0.000 1.235 383 T HN 0.608 nan 8.240 nan 0.000 0.491 384 I N 2.998 123.643 120.570 0.124 0.000 2.474 384 I HA 0.428 4.600 4.170 0.004 0.000 0.294 384 I C -0.249 175.877 176.117 0.016 0.000 1.005 384 I CA -0.722 60.611 61.300 0.055 0.000 1.113 384 I CB 1.648 39.645 38.000 -0.005 0.000 1.289 384 I HN 0.760 nan 8.210 nan 0.000 0.436 385 D N 4.378 124.659 120.400 -0.198 0.000 2.392 385 D HA 0.234 4.876 4.640 0.004 0.000 0.228 385 D C 0.941 177.108 176.300 -0.222 0.000 1.074 385 D CA -0.322 53.410 54.000 -0.446 0.000 0.838 385 D CB 1.189 41.260 40.800 -1.215 0.000 1.067 385 D HN 0.266 nan 8.370 nan 0.000 0.511 386 Q N 2.255 121.971 119.800 -0.140 0.000 2.224 386 Q HA -0.149 4.193 4.340 0.004 0.000 0.203 386 Q C 1.245 177.191 176.000 -0.091 0.000 0.970 386 Q CA 1.216 56.954 55.803 -0.108 0.000 0.865 386 Q CB 0.021 28.692 28.738 -0.112 0.000 0.922 386 Q HN 0.594 nan 8.270 nan 0.000 0.445 387 Q N -0.140 119.593 119.800 -0.113 0.000 2.269 387 Q HA 0.015 4.357 4.340 0.004 0.000 0.201 387 Q C 1.200 177.162 176.000 -0.064 0.000 0.946 387 Q CA 0.910 56.668 55.803 -0.075 0.000 0.877 387 Q CB 0.311 29.011 28.738 -0.065 0.000 0.963 387 Q HN 0.071 nan 8.270 nan 0.000 0.472 388 R N 0.087 120.516 120.500 -0.118 0.000 2.437 388 R HA 0.231 4.573 4.340 0.004 0.000 0.257 388 R C -0.690 175.577 176.300 -0.056 0.000 0.927 388 R CA -0.065 55.988 56.100 -0.079 0.000 1.078 388 R CB 0.388 30.622 30.300 -0.110 0.000 1.161 388 R HN 0.110 nan 8.270 nan 0.000 0.529 389 N N 0.924 119.604 118.700 -0.033 0.000 2.727 389 N HA -0.198 4.545 4.740 0.004 0.000 0.251 389 N C -1.095 174.389 175.510 -0.044 0.000 1.040 389 N CA 0.910 53.980 53.050 0.034 0.000 0.712 389 N CB -1.247 37.280 38.487 0.067 0.000 0.912 389 N HN 0.233 nan 8.380 nan 0.000 0.545 390 L N -0.244 120.915 121.223 -0.106 0.000 2.341 390 L HA 0.677 5.019 4.340 0.004 0.000 0.267 390 L C 0.258 177.111 176.870 -0.029 0.000 1.009 390 L CA -0.683 54.117 54.840 -0.068 0.000 0.819 390 L CB 2.245 44.234 42.059 -0.117 0.000 1.323 390 L HN 0.142 nan 8.230 nan 0.000 0.425 391 M N 2.886 122.515 119.600 0.048 0.000 2.327 391 M HA 0.542 5.024 4.480 0.004 0.000 0.298 391 M C -1.906 174.514 176.300 0.201 0.000 1.065 391 M CA -0.477 54.851 55.300 0.045 0.000 0.916 391 M CB 1.862 34.345 32.600 -0.195 0.000 1.630 391 M HN 0.464 nan 8.290 nan 0.000 0.442 392 L N 3.881 125.208 121.223 0.173 0.000 2.322 392 L HA 0.692 5.034 4.340 0.004 0.000 0.279 392 L C 0.194 177.165 176.870 0.168 0.000 1.036 392 L CA -0.622 54.281 54.840 0.105 0.000 0.807 392 L CB 1.851 43.845 42.059 -0.108 0.000 1.226 392 L HN 0.798 nan 8.230 nan 0.000 0.433 393 T N 0.638 115.329 114.554 0.229 0.000 2.916 393 T HA 0.771 5.124 4.350 0.004 0.000 0.292 393 T C -1.002 173.772 174.700 0.124 0.000 1.064 393 T CA -0.804 61.456 62.100 0.268 0.000 1.011 393 T CB 2.212 71.329 68.868 0.413 0.000 1.152 393 T HN 0.367 nan 8.240 nan 0.000 0.510 394 L N 2.025 123.296 121.223 0.081 0.000 2.516 394 L HA 0.560 4.902 4.340 0.004 0.000 0.267 394 L C -0.558 176.276 176.870 -0.060 0.000 0.957 394 L CA -0.339 54.499 54.840 -0.004 0.000 0.860 394 L CB 2.057 44.113 42.059 -0.004 0.000 1.265 394 L HN 0.879 nan 8.230 nan 0.000 0.403 395 D N 2.051 122.403 120.400 -0.080 0.000 2.363 395 D HA 0.391 5.033 4.640 0.004 0.000 0.214 395 D C 1.110 177.347 176.300 -0.106 0.000 1.093 395 D CA 0.576 54.511 54.000 -0.109 0.000 0.837 395 D CB 0.771 41.513 40.800 -0.098 0.000 0.948 395 D HN 0.931 nan 8.370 nan 0.000 0.507 396 G N -0.808 107.932 108.800 -0.100 0.000 2.339 396 G HA2 -0.173 3.789 3.960 0.004 0.000 0.209 396 G HA3 -0.173 3.789 3.960 0.004 0.000 0.209 396 G C 1.086 175.939 174.900 -0.078 0.000 1.015 396 G CA 0.067 45.102 45.100 -0.109 0.000 0.635 396 G HN 0.745 nan 8.290 nan 0.000 0.499 397 G N -0.284 108.476 108.800 -0.066 0.000 2.599 397 G HA2 0.353 4.315 3.960 0.004 0.000 0.196 397 G HA3 0.353 4.315 3.960 0.004 0.000 0.196 397 G C 0.151 175.016 174.900 -0.058 0.000 1.148 397 G CA 0.599 45.671 45.100 -0.047 0.000 0.809 397 G HN 0.462 nan 8.290 nan 0.000 0.764 398 N N 0.395 119.052 118.700 -0.072 0.000 2.269 398 N HA 0.552 5.294 4.740 0.004 0.000 0.304 398 N C -1.374 174.083 175.510 -0.089 0.000 1.072 398 N CA -0.252 52.745 53.050 -0.088 0.000 0.802 398 N CB 3.033 41.477 38.487 -0.072 0.000 1.348 398 N HN -0.139 nan 8.380 nan 0.000 0.484 399 V N 2.191 122.034 119.914 -0.119 0.000 2.417 399 V HA 0.333 4.455 4.120 0.004 0.000 0.291 399 V C -0.231 175.810 176.094 -0.088 0.000 1.024 399 V CA -0.884 61.355 62.300 -0.102 0.000 0.861 399 V CB 1.304 33.035 31.823 -0.154 0.000 0.985 399 V HN 0.541 nan 8.190 nan 0.000 0.436 400 N N 3.403 122.078 118.700 -0.041 0.000 2.421 400 N HA 0.487 5.230 4.740 0.004 0.000 0.285 400 N C -0.813 174.638 175.510 -0.098 0.000 1.027 400 N CA -0.332 52.659 53.050 -0.098 0.000 0.918 400 N CB 2.489 40.947 38.487 -0.047 0.000 1.152 400 N HN 0.368 nan 8.380 nan 0.000 0.485 401 V N 3.225 123.026 119.914 -0.188 0.000 2.370 401 V HA 0.361 4.484 4.120 0.004 0.000 0.283 401 V C -0.837 175.130 176.094 -0.211 0.000 1.023 401 V CA -0.557 61.694 62.300 -0.082 0.000 0.857 401 V CB -0.032 31.804 31.823 0.022 0.000 0.985 401 V HN 0.500 nan 8.190 nan 0.000 0.443 402 Y N 1.682 122.003 120.300 0.036 0.000 2.446 402 Y HA 0.480 5.032 4.550 0.004 0.000 0.345 402 Y C 0.104 176.009 175.900 0.007 0.000 0.984 402 Y CA -1.040 57.074 58.100 0.024 0.000 1.058 402 Y CB 1.630 40.096 38.460 0.010 0.000 1.220 402 Y HN 0.631 nan 8.280 nan 0.000 0.455 403 D N 3.572 124.073 120.400 0.168 0.000 2.295 403 D HA 0.195 4.837 4.640 0.004 0.000 0.248 403 D C 0.077 176.416 176.300 0.066 0.000 1.154 403 D CA -0.208 53.846 54.000 0.090 0.000 0.857 403 D CB 0.619 41.463 40.800 0.074 0.000 1.117 403 D HN 0.583 nan 8.370 nan 0.000 0.468 404 I N 1.017 121.578 120.570 -0.015 0.000 3.654 404 I HA 0.201 4.373 4.170 0.004 0.000 0.337 404 I C 1.009 177.031 176.117 -0.159 0.000 1.568 404 I CA -0.490 60.764 61.300 -0.077 0.000 1.115 404 I CB 0.216 38.098 38.000 -0.197 0.000 1.300 404 I HN 0.187 nan 8.210 nan 0.000 0.471 405 S N -0.464 115.186 115.700 -0.082 0.000 2.474 405 S HA 0.072 4.544 4.470 0.004 0.000 0.235 405 S C 0.864 175.428 174.600 -0.062 0.000 0.997 405 S CA 0.390 58.547 58.200 -0.073 0.000 0.949 405 S CB -0.273 62.922 63.200 -0.010 0.000 0.766 405 S HN 0.595 nan 8.310 nan 0.000 0.517 406 Q N 0.270 120.045 119.800 -0.041 0.000 2.416 406 Q HA 0.447 4.789 4.340 0.004 0.000 0.279 406 Q C -2.295 173.692 176.000 -0.021 0.000 1.101 406 Q CA -2.393 53.395 55.803 -0.025 0.000 0.830 406 Q CB 0.751 29.486 28.738 -0.005 0.000 1.402 406 Q HN -0.033 nan 8.270 nan 0.000 0.445 407 P HA -0.191 nan 4.420 nan 0.000 0.216 407 P C -0.138 177.156 177.300 -0.010 0.000 1.154 407 P CA 1.418 64.499 63.100 -0.032 0.000 0.865 407 P CB 0.347 32.019 31.700 -0.047 0.000 0.789 408 E N 0.155 120.356 120.200 0.001 0.000 2.152 408 E HA 0.178 4.531 4.350 0.004 0.000 0.285 408 E C -2.246 174.389 176.600 0.058 0.000 1.043 408 E CA -2.693 53.720 56.400 0.022 0.000 0.839 408 E CB 0.370 30.078 29.700 0.014 0.000 1.069 408 E HN 0.042 nan 8.360 nan 0.000 0.399 409 P HA 0.040 nan 4.420 nan 0.000 0.269 409 P C -1.298 176.115 177.300 0.190 0.000 1.209 409 P CA 0.117 63.287 63.100 0.118 0.000 0.776 409 P CB 0.531 32.237 31.700 0.010 0.000 0.876 410 K N 1.864 122.403 120.400 0.231 0.000 2.358 410 K HA 0.391 4.713 4.320 0.004 0.000 0.260 410 K C -0.773 175.948 176.600 0.202 0.000 0.956 410 K CA -1.042 55.360 56.287 0.192 0.000 0.834 410 K CB 1.487 34.048 32.500 0.102 0.000 1.102 410 K HN 0.281 nan 8.250 nan 0.000 0.431 411 L N 4.969 126.258 121.223 0.110 0.000 2.361 411 L HA 0.116 4.458 4.340 0.004 0.000 0.278 411 L C 0.382 177.175 176.870 -0.129 0.000 1.113 411 L CA 0.416 55.130 54.840 -0.211 0.000 0.849 411 L CB 0.204 42.140 42.059 -0.204 0.000 1.155 411 L HN 0.746 nan 8.230 nan 0.000 0.452 412 L N 4.856 125.988 121.223 -0.151 0.000 2.200 412 L HA 0.280 4.623 4.340 0.004 0.000 0.200 412 L C 0.834 177.665 176.870 -0.066 0.000 1.072 412 L CA 0.251 55.056 54.840 -0.058 0.000 0.787 412 L CB -0.313 41.748 42.059 0.002 0.000 0.957 412 L HN 0.767 nan 8.230 nan 0.000 0.459 413 R N -1.590 118.847 120.500 -0.105 0.000 2.741 413 R HA 0.456 4.798 4.340 0.004 0.000 0.276 413 R C -1.523 174.709 176.300 -0.114 0.000 1.028 413 R CA -0.737 55.313 56.100 -0.083 0.000 0.865 413 R CB 1.227 31.505 30.300 -0.037 0.000 1.268 413 R HN -0.314 nan 8.270 nan 0.000 0.475 414 T N 1.579 116.079 114.554 -0.090 0.000 2.848 414 T HA 0.497 4.849 4.350 0.004 0.000 0.285 414 T C -0.268 174.380 174.700 -0.087 0.000 0.995 414 T CA -0.646 61.397 62.100 -0.094 0.000 0.970 414 T CB 1.043 69.862 68.868 -0.082 0.000 0.976 414 T HN 0.377 nan 8.240 nan 0.000 0.441 415 I N 3.576 124.075 120.570 -0.118 0.000 2.306 415 I HA 0.237 4.410 4.170 0.004 0.000 0.288 415 I C 0.381 176.399 176.117 -0.166 0.000 1.036 415 I CA -0.762 60.440 61.300 -0.163 0.000 1.221 415 I CB 0.689 38.517 38.000 -0.287 0.000 1.385 415 I HN 0.420 nan 8.210 nan 0.000 0.472 416 E N 4.999 125.134 120.200 -0.109 0.000 2.313 416 E HA 0.245 4.598 4.350 0.004 0.000 0.276 416 E C 0.959 177.513 176.600 -0.077 0.000 1.031 416 E CA -0.062 56.289 56.400 -0.082 0.000 0.857 416 E CB 1.341 31.011 29.700 -0.051 0.000 1.040 416 E HN 0.879 nan 8.360 nan 0.000 0.408 417 G N 2.374 111.136 108.800 -0.063 0.000 2.221 417 G HA2 -0.327 3.635 3.960 0.004 0.000 0.265 417 G HA3 -0.327 3.635 3.960 0.004 0.000 0.265 417 G C 0.914 175.813 174.900 -0.002 0.000 1.041 417 G CA 0.428 45.511 45.100 -0.029 0.000 0.807 417 G HN 0.619 nan 8.290 nan 0.000 0.502 418 A N -1.363 121.412 122.820 -0.075 0.000 2.121 418 A HA 0.667 4.989 4.320 0.004 0.000 0.218 418 A C 1.518 179.266 177.584 0.274 0.000 1.154 418 A CA 2.121 54.124 52.037 -0.058 0.000 0.679 418 A CB 0.019 18.785 19.000 -0.391 0.000 0.795 418 A HN 2.389 nan 8.150 nan 0.000 0.458 419 A N -1.819 121.098 122.820 0.161 0.000 2.610 419 A HA 0.609 4.931 4.320 0.004 0.000 0.291 419 A C 0.077 177.712 177.584 0.085 0.000 1.086 419 A CA -0.111 52.037 52.037 0.186 0.000 0.677 419 A CB 0.248 19.298 19.000 0.082 0.000 1.278 419 A HN 0.088 nan 8.150 nan 0.000 0.414 420 E N -0.208 120.036 120.200 0.074 0.000 2.166 420 E HA 0.335 4.687 4.350 0.004 0.000 0.192 420 E C 0.500 177.098 176.600 -0.003 0.000 0.967 420 E CA 0.979 57.400 56.400 0.035 0.000 0.840 420 E CB 0.411 30.144 29.700 0.056 0.000 0.795 420 E HN 0.870 nan 8.360 nan 0.000 0.470 421 A N 1.290 124.097 122.820 -0.022 0.000 3.158 421 A HA 0.298 4.621 4.320 0.004 0.000 0.302 421 A C -0.782 176.741 177.584 -0.102 0.000 1.162 421 A CA -0.437 51.562 52.037 -0.064 0.000 0.824 421 A CB 0.999 19.981 19.000 -0.030 0.000 1.322 421 A HN 0.002 nan 8.150 nan 0.000 0.510 422 S N 0.911 116.545 115.700 -0.111 0.000 2.501 422 S HA 0.735 5.207 4.470 0.004 0.000 0.301 422 S C 0.185 174.681 174.600 -0.175 0.000 1.096 422 S CA -0.484 57.638 58.200 -0.131 0.000 1.063 422 S CB 0.790 63.941 63.200 -0.082 0.000 1.042 422 S HN 0.585 nan 8.310 nan 0.000 0.494 423 L N 3.536 124.629 121.223 -0.217 0.000 3.122 423 L HA 0.467 4.809 4.340 0.004 0.000 0.274 423 L C 0.214 176.997 176.870 -0.145 0.000 1.222 423 L CA 0.002 54.694 54.840 -0.247 0.000 1.028 423 L CB 0.366 42.141 42.059 -0.473 0.000 1.386 423 L HN 0.621 nan 8.230 nan 0.000 0.578 424 Q N 0.958 120.699 119.800 -0.099 0.000 2.281 424 Q HA 0.450 4.793 4.340 0.004 0.000 0.263 424 Q C -2.057 173.933 176.000 -0.016 0.000 0.989 424 Q CA -0.148 55.630 55.803 -0.041 0.000 0.852 424 Q CB 3.575 32.284 28.738 -0.048 0.000 1.337 424 Q HN -0.059 nan 8.270 nan 0.000 0.418 425 V N 3.594 123.510 119.914 0.004 0.000 2.823 425 V HA 0.650 4.773 4.120 0.004 0.000 0.312 425 V C -1.605 174.491 176.094 0.004 0.000 1.072 425 V CA -0.127 62.168 62.300 -0.008 0.000 0.937 425 V CB 2.371 34.159 31.823 -0.059 0.000 1.013 425 V HN 0.917 nan 8.190 nan 0.000 0.430 426 Q N 3.867 123.678 119.800 0.018 0.000 2.345 426 Q HA 0.488 4.831 4.340 0.004 0.000 0.275 426 Q C -1.719 174.330 176.000 0.082 0.000 1.063 426 Q CA -0.487 55.364 55.803 0.081 0.000 0.819 426 Q CB 2.950 31.767 28.738 0.131 0.000 1.356 426 Q HN 0.690 nan 8.270 nan 0.000 0.418 427 F N 0.802 120.827 119.950 0.127 0.000 2.410 427 F HA 0.113 4.642 4.527 0.004 0.000 0.334 427 F C 1.009 176.964 175.800 0.258 0.000 1.134 427 F CA -0.173 57.918 58.000 0.151 0.000 1.227 427 F CB 0.571 39.609 39.000 0.064 0.000 1.194 427 F HN 0.445 nan 8.300 nan 0.000 0.571 428 H N 3.869 123.225 119.070 0.477 0.000 2.929 428 H HA 0.108 4.666 4.556 0.005 0.000 0.317 428 H C -2.251 173.234 175.328 0.261 0.000 1.031 428 H CA -1.556 54.740 56.048 0.414 0.000 1.466 428 H CB 0.826 30.809 29.762 0.368 0.000 1.482 428 H HN 0.195 nan 8.280 nan 0.000 0.561 429 P HA -0.017 nan 4.420 nan 0.000 0.268 429 P C -0.783 176.641 177.300 0.206 0.000 1.204 429 P CA -0.033 63.140 63.100 0.123 0.000 0.768 429 P CB 0.694 32.397 31.700 0.006 0.000 0.842 430 V N 3.351 123.337 119.914 0.120 0.000 2.448 430 V HA 0.615 4.737 4.120 0.004 0.000 0.295 430 V C 1.032 177.152 176.094 0.044 0.000 1.025 430 V CA 0.538 62.891 62.300 0.090 0.000 0.859 430 V CB 0.720 32.585 31.823 0.069 0.000 0.988 430 V HN 1.009 nan 8.190 nan 0.000 0.431 431 G N 4.018 112.844 108.800 0.043 0.000 2.596 431 G HA2 0.142 4.104 3.960 0.004 0.000 0.295 431 G HA3 0.142 4.104 3.960 0.004 0.000 0.295 431 G C 1.049 175.960 174.900 0.019 0.000 1.240 431 G CA 0.590 45.705 45.100 0.025 0.000 0.985 431 G HN 2.371 nan 8.290 nan 0.000 0.555 432 G N -3.056 105.750 108.800 0.010 0.000 2.176 432 G HA2 0.001 3.963 3.960 0.004 0.000 0.232 432 G HA3 0.001 3.963 3.960 0.004 0.000 0.232 432 G C 0.871 175.778 174.900 0.012 0.000 0.986 432 G CA 1.444 46.548 45.100 0.007 0.000 0.643 432 G HN 1.928 nan 8.290 nan 0.000 0.522 433 T N 0.000 114.562 114.554 0.013 0.000 3.816 433 T HA 0.000 4.352 4.350 0.004 0.000 0.228 433 T CA 0.000 62.109 62.100 0.015 0.000 1.349 433 T CB 0.000 68.876 68.868 0.014 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658