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 2iup_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG T 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 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.305 176.300 0.008 0.000 0.893 73 R CA 0.000 56.104 56.100 0.006 0.000 0.921 73 R CB 0.000 30.303 30.300 0.005 0.000 0.687 74 E N 1.225 121.430 120.200 0.008 0.000 2.222 74 E HA 0.547 4.899 4.350 0.003 0.000 0.272 74 E C -1.048 175.561 176.600 0.015 0.000 0.982 74 E CA -0.786 55.621 56.400 0.011 0.000 0.842 74 E CB 2.661 32.366 29.700 0.008 0.000 1.144 74 E HN 0.018 nan 8.360 nan 0.000 0.397 75 V N 2.710 122.637 119.914 0.021 0.000 2.623 75 V HA 0.164 4.286 4.120 0.003 0.000 0.304 75 V C -0.777 175.340 176.094 0.038 0.000 1.054 75 V CA -0.903 61.412 62.300 0.026 0.000 0.882 75 V CB 1.714 33.553 31.823 0.026 0.000 1.002 75 V HN 0.508 nan 8.190 nan 0.000 0.424 76 L N 5.521 126.767 121.223 0.038 0.000 2.410 76 L HA 0.628 4.970 4.340 0.003 0.000 0.273 76 L C 0.477 177.391 176.870 0.073 0.000 1.152 76 L CA 1.033 55.905 54.840 0.053 0.000 0.855 76 L CB 1.021 43.106 42.059 0.043 0.000 1.129 76 L HN 0.966 nan 8.230 nan 0.000 0.463 77 T N 1.867 116.497 114.554 0.126 0.000 2.893 77 T HA 0.878 5.230 4.350 0.003 0.000 0.291 77 T C 0.034 174.838 174.700 0.172 0.000 1.028 77 T CA -0.268 61.913 62.100 0.136 0.000 0.995 77 T CB 1.554 70.528 68.868 0.175 0.000 1.051 77 T HN 0.783 nan 8.240 nan 0.000 0.470 78 G N -0.815 108.001 108.800 0.027 0.000 2.828 78 G HA2 0.604 4.566 3.960 0.003 0.000 0.244 78 G HA3 0.604 4.566 3.960 0.003 0.000 0.244 78 G C 0.867 175.604 174.900 -0.272 0.000 1.365 78 G CA -0.550 44.548 45.100 -0.003 0.000 1.041 78 G HN 1.991 nan 8.290 nan 0.000 0.560 79 G N -1.621 107.082 108.800 -0.161 0.000 2.143 79 G HA2 -0.220 3.742 3.960 0.003 0.000 0.249 79 G HA3 -0.220 3.742 3.960 0.003 0.000 0.249 79 G C 0.356 175.116 174.900 -0.233 0.000 0.981 79 G CA 0.501 45.488 45.100 -0.188 0.000 0.665 79 G HN 0.792 nan 8.290 nan 0.000 0.528 80 H N 0.438 119.526 119.070 0.029 0.000 2.547 80 H HA 0.557 5.115 4.556 0.003 0.000 0.362 80 H C 0.517 175.860 175.328 0.026 0.000 1.181 80 H CA 0.487 56.548 56.048 0.023 0.000 1.376 80 H CB 1.363 31.136 29.762 0.017 0.000 1.488 80 H HN 0.215 nan 8.280 nan 0.000 0.583 81 S N 0.499 116.290 115.700 0.152 0.000 2.672 81 S HA 0.173 4.645 4.470 0.003 0.000 0.276 81 S C 0.277 174.917 174.600 0.066 0.000 1.207 81 S CA -0.896 57.357 58.200 0.089 0.000 1.002 81 S CB 1.411 64.647 63.200 0.060 0.000 0.998 81 S HN 0.293 nan 8.310 nan 0.000 0.542 82 V N 2.999 122.935 119.914 0.037 0.000 2.694 82 V HA -0.019 4.103 4.120 0.003 0.000 0.306 82 V C 1.624 177.706 176.094 -0.020 0.000 1.054 82 V CA 0.707 63.004 62.300 -0.005 0.000 1.161 82 V CB 0.860 32.671 31.823 -0.020 0.000 0.916 82 V HN 1.134 nan 8.190 nan 0.000 0.490 83 S N 3.394 119.070 115.700 -0.040 0.000 2.436 83 S HA 0.138 4.610 4.470 0.003 0.000 0.228 83 S C 0.843 175.414 174.600 -0.048 0.000 1.014 83 S CA 0.431 58.606 58.200 -0.041 0.000 0.950 83 S CB 0.030 63.200 63.200 -0.050 0.000 0.784 83 S HN 1.065 nan 8.310 nan 0.000 0.504 84 A N 2.917 125.699 122.820 -0.064 0.000 2.295 84 A HA 0.747 5.069 4.320 0.003 0.000 0.318 84 A C -2.552 174.990 177.584 -0.070 0.000 1.134 84 A CA -2.198 49.797 52.037 -0.070 0.000 0.827 84 A CB 0.420 19.367 19.000 -0.087 0.000 1.136 84 A HN 0.327 nan 8.150 nan 0.000 0.493 85 P HA 0.123 nan 4.420 nan 0.000 0.274 85 P C 0.174 177.414 177.300 -0.100 0.000 1.237 85 P CA -0.101 62.958 63.100 -0.068 0.000 0.793 85 P CB 0.613 32.285 31.700 -0.047 0.000 0.977 86 Q N 0.761 120.465 119.800 -0.160 0.000 2.152 86 Q HA -0.219 4.123 4.340 0.003 0.000 0.206 86 Q C 1.774 177.697 176.000 -0.129 0.000 0.985 86 Q CA 1.715 57.313 55.803 -0.340 0.000 0.863 86 Q CB -0.192 28.220 28.738 -0.543 0.000 0.904 86 Q HN 0.618 nan 8.270 nan 0.000 0.422 87 E N 0.370 120.564 120.200 -0.011 0.000 2.401 87 E HA -0.168 4.184 4.350 0.003 0.000 0.199 87 E C 0.677 177.402 176.600 0.207 0.000 1.023 87 E CA 0.905 57.373 56.400 0.113 0.000 0.859 87 E CB -0.131 29.620 29.700 0.085 0.000 0.780 87 E HN 0.310 nan 8.360 nan 0.000 0.523 88 N N 0.507 119.252 118.700 0.076 0.000 2.353 88 N HA 0.067 4.809 4.740 0.003 0.000 0.185 88 N C -0.048 175.528 175.510 0.110 0.000 1.098 88 N CA 0.103 53.135 53.050 -0.030 0.000 0.872 88 N CB 0.321 38.716 38.487 -0.153 0.000 0.970 88 N HN 0.131 nan 8.380 nan 0.000 0.467 89 R N 0.730 121.315 120.500 0.142 0.000 2.404 89 R HA 0.506 4.848 4.340 0.003 0.000 0.291 89 R C 0.098 176.411 176.300 0.023 0.000 1.025 89 R CA -0.434 55.670 56.100 0.007 0.000 0.991 89 R CB 1.396 31.633 30.300 -0.105 0.000 1.053 89 R HN 0.127 nan 8.270 nan 0.000 0.479 90 I N -1.601 118.841 120.570 -0.213 0.000 3.042 90 I HA 0.511 4.683 4.170 0.003 0.000 0.310 90 I C -1.366 174.420 176.117 -0.551 0.000 1.117 90 I CA -1.305 59.812 61.300 -0.305 0.000 1.003 90 I CB 2.025 39.864 38.000 -0.268 0.000 1.228 90 I HN 0.431 nan 8.210 nan 0.000 0.443 91 Y N 2.981 123.287 120.300 0.010 0.000 2.332 91 Y HA 0.588 5.140 4.550 0.003 0.000 0.326 91 Y C -0.547 175.361 175.900 0.014 0.000 0.978 91 Y CA -0.942 57.173 58.100 0.026 0.000 1.205 91 Y CB 2.122 40.586 38.460 0.006 0.000 1.131 91 Y HN 0.272 nan 8.280 nan 0.000 0.462 92 V N 5.182 125.191 119.914 0.159 0.000 2.328 92 V HA 0.229 4.351 4.120 0.003 0.000 0.278 92 V C -0.049 176.067 176.094 0.037 0.000 1.021 92 V CA -0.720 61.640 62.300 0.101 0.000 0.838 92 V CB 1.115 33.035 31.823 0.161 0.000 0.999 92 V HN 0.711 nan 8.190 nan 0.000 0.447 93 M N 4.830 124.419 119.600 -0.018 0.000 2.201 93 M HA 0.331 4.813 4.480 0.003 0.000 0.345 93 M C -0.336 175.881 176.300 -0.139 0.000 1.352 93 M CA -0.144 55.105 55.300 -0.085 0.000 1.218 93 M CB 0.018 32.561 32.600 -0.094 0.000 1.512 93 M HN 0.567 nan 8.290 nan 0.000 0.447 94 D N 2.297 122.577 120.400 -0.200 0.000 2.380 94 D HA 0.154 4.796 4.640 0.003 0.000 0.230 94 D C 0.882 177.085 176.300 -0.161 0.000 1.154 94 D CA 0.185 54.066 54.000 -0.197 0.000 0.859 94 D CB 1.006 41.611 40.800 -0.325 0.000 1.045 94 D HN 0.750 nan 8.370 nan 0.000 0.495 95 S N 2.206 117.828 115.700 -0.130 0.000 2.423 95 S HA -0.134 4.338 4.470 0.003 0.000 0.231 95 S C 1.133 175.699 174.600 -0.057 0.000 1.014 95 S CA 0.443 58.578 58.200 -0.108 0.000 0.965 95 S CB -0.431 62.721 63.200 -0.079 0.000 0.785 95 S HN 0.497 nan 8.310 nan 0.000 0.495 96 V N 1.773 121.674 119.914 -0.022 0.000 5.830 96 V HA -0.235 3.887 4.120 0.003 0.000 0.274 96 V C 0.808 176.922 176.094 0.034 0.000 0.632 96 V CA 0.972 63.286 62.300 0.024 0.000 0.594 96 V CB -2.940 28.903 31.823 0.032 0.000 0.249 96 V HN 0.614 nan 8.190 nan 0.000 0.697 97 F N 0.675 120.564 119.950 -0.103 0.000 2.192 97 F HA -0.208 4.313 4.527 -0.010 0.000 0.301 97 F C 2.066 177.791 175.800 -0.125 0.000 1.079 97 F CA 2.461 60.392 58.000 -0.115 0.000 1.303 97 F CB 0.058 38.989 39.000 -0.115 0.000 1.024 97 F HN 0.349 nan 8.300 nan 0.000 0.494 98 M N -1.016 118.531 119.600 -0.088 0.000 2.279 98 M HA -0.138 4.344 4.480 0.003 0.000 0.264 98 M C 0.153 176.005 176.300 -0.747 0.000 1.062 98 M CA 1.524 56.619 55.300 -0.341 0.000 1.099 98 M CB -0.868 31.582 32.600 -0.250 0.000 1.394 98 M HN 0.110 nan 8.290 nan 0.000 0.426 99 H N -0.510 118.516 119.070 -0.074 0.000 2.514 99 H HA 0.172 4.731 4.556 0.005 0.000 0.226 99 H C 0.580 175.873 175.328 -0.058 0.000 1.421 99 H CA -0.404 55.610 56.048 -0.056 0.000 1.394 99 H CB 0.316 30.066 29.762 -0.019 0.000 1.701 99 H HN 0.079 nan 8.280 nan 0.000 0.515 100 L N 2.149 123.329 121.223 -0.071 0.000 2.456 100 L HA -0.076 4.266 4.340 0.003 0.000 0.224 100 L C 2.209 179.072 176.870 -0.010 0.000 1.148 100 L CA 1.703 56.465 54.840 -0.131 0.000 0.825 100 L CB -0.379 41.489 42.059 -0.318 0.000 0.937 100 L HN 0.441 nan 8.230 nan 0.000 0.450 101 T N -4.385 110.272 114.554 0.171 0.000 3.118 101 T HA -0.069 4.283 4.350 0.003 0.000 0.260 101 T C 1.240 176.004 174.700 0.107 0.000 1.139 101 T CA 0.706 62.940 62.100 0.223 0.000 1.085 101 T CB -0.257 68.729 68.868 0.196 0.000 0.934 101 T HN 0.481 nan 8.240 nan 0.000 0.518 102 E N 1.922 122.164 120.200 0.070 0.000 2.989 102 E HA 0.216 4.568 4.350 0.003 0.000 0.207 102 E C -0.056 176.551 176.600 0.011 0.000 0.989 102 E CA -0.361 56.068 56.400 0.048 0.000 1.186 102 E CB 0.476 30.209 29.700 0.056 0.000 1.141 102 E HN 0.634 nan 8.360 nan 0.000 0.454 103 S N 1.337 117.017 115.700 -0.034 0.000 2.566 103 S HA 0.182 4.654 4.470 0.003 0.000 0.280 103 S C 0.225 174.775 174.600 -0.084 0.000 1.343 103 S CA -0.377 57.774 58.200 -0.082 0.000 1.036 103 S CB 1.024 64.143 63.200 -0.134 0.000 0.866 103 S HN 0.379 nan 8.310 nan 0.000 0.526 104 R N -0.170 120.249 120.500 -0.136 0.000 2.712 104 R HA 0.498 4.840 4.340 0.003 0.000 0.272 104 R C -2.189 173.983 176.300 -0.214 0.000 1.032 104 R CA -0.919 55.094 56.100 -0.144 0.000 0.874 104 R CB 0.457 30.719 30.300 -0.063 0.000 1.256 104 R HN 0.494 nan 8.270 nan 0.000 0.468 105 V N 2.395 122.222 119.914 -0.146 0.000 2.407 105 V HA 0.344 4.466 4.120 0.003 0.000 0.278 105 V C -0.330 175.793 176.094 0.049 0.000 1.037 105 V CA -0.698 61.558 62.300 -0.074 0.000 0.900 105 V CB 0.883 32.688 31.823 -0.030 0.000 0.983 105 V HN 0.558 nan 8.190 nan 0.000 0.459 106 H N 3.159 122.290 119.070 0.101 0.000 2.517 106 H HA 0.485 5.044 4.556 0.005 0.000 0.317 106 H C -0.361 174.943 175.328 -0.039 0.000 1.080 106 H CA -0.676 55.431 56.048 0.098 0.000 1.301 106 H CB 1.729 31.701 29.762 0.351 0.000 1.425 106 H HN 0.402 nan 8.280 nan 0.000 0.471 107 V N 5.728 125.503 119.914 -0.232 0.000 2.383 107 V HA 0.213 4.335 4.120 0.003 0.000 0.275 107 V C -0.398 175.366 176.094 -0.550 0.000 1.036 107 V CA -0.523 61.559 62.300 -0.364 0.000 0.889 107 V CB 0.016 31.639 31.823 -0.332 0.000 0.985 107 V HN 0.609 nan 8.190 nan 0.000 0.459 108 Y N 1.508 121.639 120.300 -0.280 0.000 2.562 108 Y HA 0.448 4.999 4.550 0.003 0.000 0.343 108 Y C 0.172 175.981 175.900 -0.152 0.000 1.025 108 Y CA -0.891 57.106 58.100 -0.171 0.000 1.082 108 Y CB 1.812 40.233 38.460 -0.064 0.000 1.264 108 Y HN 0.543 nan 8.280 nan 0.000 0.478 109 D N 1.410 121.857 120.400 0.079 0.000 2.347 109 D HA 0.012 4.654 4.640 0.003 0.000 0.235 109 D C 0.283 176.592 176.300 0.015 0.000 1.149 109 D CA -0.255 53.739 54.000 -0.010 0.000 0.850 109 D CB 0.632 41.394 40.800 -0.064 0.000 1.061 109 D HN 0.612 nan 8.370 nan 0.000 0.487 110 Y N 1.864 122.178 120.300 0.022 0.000 2.509 110 Y HA -0.053 4.499 4.550 0.004 0.000 0.293 110 Y C 1.909 177.825 175.900 0.026 0.000 1.133 110 Y CA 1.230 59.337 58.100 0.011 0.000 1.283 110 Y CB -0.647 37.822 38.460 0.015 0.000 1.001 110 Y HN 0.283 nan 8.280 nan 0.000 0.555 111 T N -1.665 112.581 114.554 -0.513 0.000 3.023 111 T HA -0.056 4.296 4.350 0.003 0.000 0.266 111 T C 1.011 175.636 174.700 -0.126 0.000 1.093 111 T CA 1.020 62.912 62.100 -0.346 0.000 1.129 111 T CB -0.437 68.194 68.868 -0.396 0.000 0.899 111 T HN 0.606 nan 8.240 nan 0.000 0.491 112 N N -0.317 118.331 118.700 -0.088 0.000 2.082 112 N HA 0.249 4.991 4.740 0.003 0.000 0.228 112 N C 1.301 176.817 175.510 0.010 0.000 1.341 112 N CA 0.290 53.320 53.050 -0.033 0.000 0.873 112 N CB -0.032 38.433 38.487 -0.038 0.000 1.137 112 N HN 0.505 nan 8.380 nan 0.000 0.505 113 G N 0.853 109.675 108.800 0.037 0.000 2.168 113 G HA2 -0.383 3.579 3.960 0.003 0.000 0.263 113 G HA3 -0.383 3.579 3.960 0.003 0.000 0.263 113 G C -0.133 174.910 174.900 0.238 0.000 0.977 113 G CA 0.605 45.759 45.100 0.090 0.000 0.659 113 G HN 0.691 nan 8.290 nan 0.000 0.533 114 K N -0.043 120.461 120.400 0.173 0.000 2.368 114 K HA 0.450 4.772 4.320 0.003 0.000 0.282 114 K C 0.048 176.726 176.600 0.131 0.000 1.035 114 K CA -0.879 55.496 56.287 0.146 0.000 0.973 114 K CB 0.097 32.619 32.500 0.037 0.000 0.957 114 K HN 0.074 nan 8.250 nan 0.000 0.474 115 F N 5.877 125.733 119.950 -0.156 0.000 2.506 115 F HA 0.091 4.620 4.527 0.002 0.000 0.371 115 F C 0.346 175.946 175.800 -0.333 0.000 1.078 115 F CA 0.059 57.714 58.000 -0.575 0.000 1.195 115 F CB 0.431 39.128 39.000 -0.504 0.000 1.099 115 F HN 0.543 nan 8.300 nan 0.000 0.548 116 L N 4.970 125.684 121.223 -0.850 0.000 2.575 116 L HA 0.467 4.809 4.340 0.003 0.000 0.228 116 L C 1.022 177.562 176.870 -0.550 0.000 1.075 116 L CA 0.415 54.950 54.840 -0.509 0.000 0.867 116 L CB -0.208 41.637 42.059 -0.358 0.000 1.097 116 L HN 0.866 nan 8.230 nan 0.000 0.485 117 G N 0.415 108.593 108.800 -1.037 0.000 2.356 117 G HA2 0.336 4.298 3.960 0.003 0.000 0.288 117 G HA3 0.336 4.298 3.960 0.003 0.000 0.288 117 G C -1.523 173.052 174.900 -0.542 0.000 1.302 117 G CA -0.308 44.446 45.100 -0.576 0.000 0.887 117 G HN -0.040 nan 8.290 nan 0.000 0.521 118 M N -1.842 117.688 119.600 -0.116 0.000 2.682 118 M HA 0.792 5.274 4.480 0.003 0.000 0.272 118 M C -1.691 174.594 176.300 -0.025 0.000 1.232 118 M CA -1.112 54.205 55.300 0.028 0.000 0.849 118 M CB 2.208 34.981 32.600 0.288 0.000 1.695 118 M HN 0.710 nan 8.290 nan 0.000 0.481 119 V N 1.853 121.695 119.914 -0.120 0.000 2.443 119 V HA 0.560 4.682 4.120 0.003 0.000 0.293 119 V C -2.370 173.536 176.094 -0.313 0.000 1.021 119 V CA -1.337 60.707 62.300 -0.427 0.000 0.848 119 V CB 1.873 33.246 31.823 -0.750 0.000 0.998 119 V HN 0.708 nan 8.190 nan 0.000 0.424 120 P HA 0.216 nan 4.420 nan 0.000 0.271 120 P C 0.239 177.502 177.300 -0.062 0.000 1.216 120 P CA 0.086 63.156 63.100 -0.049 0.000 0.771 120 P CB 0.985 32.736 31.700 0.085 0.000 0.864 121 T N -0.731 113.790 114.554 -0.055 0.000 3.393 121 T HA 0.542 4.894 4.350 0.003 0.000 0.298 121 T C 0.718 175.365 174.700 -0.088 0.000 1.004 121 T CA 0.255 62.316 62.100 -0.065 0.000 0.956 121 T CB -0.427 68.378 68.868 -0.105 0.000 1.182 121 T HN 0.595 nan 8.240 nan 0.000 0.497 122 A N 1.894 124.684 122.820 -0.049 0.000 5.584 122 A HA -0.178 4.144 4.320 0.003 0.000 0.303 122 A C -0.021 177.551 177.584 -0.021 0.000 1.923 122 A CA 0.817 52.816 52.037 -0.065 0.000 0.717 122 A CB -1.744 17.056 19.000 -0.332 0.000 1.281 122 A HN 1.107 nan 8.150 nan 0.000 0.379 123 F N 2.413 122.270 119.950 -0.155 0.000 2.444 123 F HA 0.482 5.003 4.527 -0.011 0.000 0.360 123 F C 0.987 176.751 175.800 -0.060 0.000 1.106 123 F CA 0.538 58.489 58.000 -0.082 0.000 1.170 123 F CB -0.208 38.762 39.000 -0.051 0.000 1.113 123 F HN 0.981 nan 8.300 nan 0.000 0.521 124 N N 3.672 121.987 118.700 -0.642 0.000 2.696 124 N HA -0.184 4.558 4.740 0.003 0.000 0.256 124 N C -0.108 175.309 175.510 -0.154 0.000 1.031 124 N CA 0.739 53.491 53.050 -0.496 0.000 0.730 124 N CB -0.939 37.103 38.487 -0.742 0.000 0.894 124 N HN 0.992 nan 8.380 nan 0.000 0.544 125 G N 0.673 109.391 108.800 -0.137 0.000 2.554 125 G HA2 0.252 4.214 3.960 0.003 0.000 0.238 125 G HA3 0.252 4.214 3.960 0.003 0.000 0.238 125 G C -0.401 174.476 174.900 -0.038 0.000 1.259 125 G CA -0.203 44.854 45.100 -0.072 0.000 0.843 125 G HN 0.614 nan 8.290 nan 0.000 0.582 126 H N -1.006 117.941 119.070 -0.205 0.000 2.731 126 H HA 0.646 5.202 4.556 -0.001 0.000 0.368 126 H C -0.974 174.309 175.328 -0.075 0.000 1.168 126 H CA -0.677 55.276 56.048 -0.159 0.000 1.181 126 H CB 2.641 32.244 29.762 -0.266 0.000 1.743 126 H HN 0.419 nan 8.280 nan 0.000 0.547 127 V N 1.921 121.987 119.914 0.254 0.000 3.012 127 V HA 0.294 4.416 4.120 0.003 0.000 0.307 127 V C -1.556 174.735 176.094 0.329 0.000 1.166 127 V CA -0.420 62.053 62.300 0.289 0.000 0.974 127 V CB 2.375 34.232 31.823 0.056 0.000 1.040 127 V HN 0.978 nan 8.190 nan 0.000 0.428 128 Q N 3.853 123.794 119.800 0.233 0.000 2.565 128 Q HA 0.811 5.153 4.340 0.003 0.000 0.294 128 Q C -2.095 173.790 176.000 -0.193 0.000 1.005 128 Q CA -0.934 54.864 55.803 -0.009 0.000 0.771 128 Q CB 2.472 31.159 28.738 -0.084 0.000 1.486 128 Q HN 0.491 nan 8.270 nan 0.000 0.422 129 V N 1.636 121.371 119.914 -0.298 0.000 2.483 129 V HA 0.394 4.516 4.120 0.003 0.000 0.295 129 V C 0.178 176.012 176.094 -0.433 0.000 1.035 129 V CA -0.578 61.440 62.300 -0.470 0.000 0.896 129 V CB 1.481 32.980 31.823 -0.540 0.000 0.986 129 V HN 0.909 nan 8.190 nan 0.000 0.447 130 S N 3.244 118.567 115.700 -0.629 0.000 2.558 130 S HA 0.040 4.512 4.470 0.003 0.000 0.288 130 S C 0.999 175.480 174.600 -0.197 0.000 1.318 130 S CA -0.295 57.639 58.200 -0.442 0.000 1.056 130 S CB 0.250 63.168 63.200 -0.471 0.000 0.853 130 S HN 0.694 nan 8.310 nan 0.000 0.505 131 N N 2.408 121.062 118.700 -0.076 0.000 2.137 131 N HA -0.151 4.591 4.740 0.003 0.000 0.190 131 N C 1.129 176.621 175.510 -0.031 0.000 1.017 131 N CA 1.715 54.741 53.050 -0.040 0.000 0.859 131 N CB -0.591 37.895 38.487 -0.003 0.000 1.002 131 N HN 0.957 nan 8.380 nan 0.000 0.428 132 D N -1.089 119.293 120.400 -0.029 0.000 2.349 132 D HA 0.079 4.721 4.640 0.003 0.000 0.224 132 D C 1.205 177.512 176.300 0.012 0.000 1.029 132 D CA 0.727 54.725 54.000 -0.003 0.000 0.879 132 D CB -0.478 40.324 40.800 0.003 0.000 0.906 132 D HN 0.234 nan 8.370 nan 0.000 0.528 133 G N 0.571 109.352 108.800 -0.031 0.000 2.162 133 G HA2 -0.398 3.564 3.960 0.003 0.000 0.260 133 G HA3 -0.398 3.564 3.960 0.003 0.000 0.260 133 G C 1.086 176.068 174.900 0.136 0.000 0.976 133 G CA 0.643 45.773 45.100 0.050 0.000 0.655 133 G HN 0.484 nan 8.290 nan 0.000 0.533 134 K N -0.797 119.618 120.400 0.027 0.000 2.284 134 K HA 0.135 4.457 4.320 0.003 0.000 0.198 134 K C 0.794 177.398 176.600 0.008 0.000 1.048 134 K CA 0.645 56.958 56.287 0.044 0.000 0.987 134 K CB 0.127 32.640 32.500 0.022 0.000 0.800 134 K HN 0.151 nan 8.250 nan 0.000 0.486 135 K N 0.874 121.207 120.400 -0.112 0.000 2.385 135 K HA 0.423 4.745 4.320 0.003 0.000 0.248 135 K C -0.575 175.819 176.600 -0.343 0.000 0.955 135 K CA -0.564 55.626 56.287 -0.162 0.000 0.816 135 K CB 2.146 34.556 32.500 -0.150 0.000 1.250 135 K HN -0.074 nan 8.250 nan 0.000 0.434 136 I N 2.517 122.982 120.570 -0.175 0.000 2.336 136 I HA 0.297 4.469 4.170 0.003 0.000 0.292 136 I C -0.470 175.649 176.117 0.004 0.000 0.991 136 I CA -0.846 60.319 61.300 -0.224 0.000 1.227 136 I CB 0.661 38.571 38.000 -0.151 0.000 1.366 136 I HN 0.363 nan 8.210 nan 0.000 0.466 137 Y N 4.238 124.591 120.300 0.089 0.000 2.326 137 Y HA 0.395 4.946 4.550 0.003 0.000 0.337 137 Y C 0.906 177.013 175.900 0.344 0.000 1.023 137 Y CA -0.948 57.294 58.100 0.236 0.000 1.143 137 Y CB 1.599 40.160 38.460 0.167 0.000 1.183 137 Y HN 0.516 nan 8.280 nan 0.000 0.485 138 T N 1.396 116.249 114.554 0.497 0.000 2.950 138 T HA 0.675 5.027 4.350 0.003 0.000 0.288 138 T C -0.673 174.097 174.700 0.116 0.000 1.035 138 T CA -1.042 61.222 62.100 0.274 0.000 1.028 138 T CB 2.136 71.076 68.868 0.120 0.000 1.109 138 T HN 0.700 nan 8.240 nan 0.000 0.514 139 M N 1.971 121.417 119.600 -0.257 0.000 2.263 139 M HA 0.581 5.063 4.480 0.003 0.000 0.295 139 M C -1.183 174.991 176.300 -0.209 0.000 1.028 139 M CA -0.168 54.904 55.300 -0.380 0.000 0.921 139 M CB 1.944 33.926 32.600 -1.029 0.000 1.601 139 M HN 1.021 nan 8.290 nan 0.000 0.440 140 T N 1.574 116.057 114.554 -0.119 0.000 2.731 140 T HA 0.629 4.981 4.350 0.003 0.000 0.300 140 T C -1.519 173.104 174.700 -0.128 0.000 1.283 140 T CA -0.299 61.721 62.100 -0.133 0.000 1.005 140 T CB 2.222 70.967 68.868 -0.205 0.000 1.420 140 T HN 0.683 nan 8.240 nan 0.000 0.503 141 T N 2.119 116.586 114.554 -0.145 0.000 2.824 141 T HA 0.683 5.035 4.350 0.003 0.000 0.282 141 T C -1.550 172.992 174.700 -0.263 0.000 0.993 141 T CA -0.223 61.812 62.100 -0.109 0.000 0.967 141 T CB 0.499 69.399 68.868 0.054 0.000 0.960 141 T HN 0.429 nan 8.240 nan 0.000 0.441 142 Y N 1.536 121.801 120.300 -0.059 0.000 2.528 142 Y HA 0.548 5.102 4.550 0.006 0.000 0.335 142 Y C 0.911 176.672 175.900 -0.232 0.000 1.093 142 Y CA -0.988 57.082 58.100 -0.049 0.000 1.134 142 Y CB 1.455 39.895 38.460 -0.032 0.000 1.253 142 Y HN 0.570 nan 8.280 nan 0.000 0.478 143 H N 0.172 119.324 119.070 0.136 0.000 2.821 143 H HA 0.198 4.753 4.556 -0.001 0.000 0.373 143 H C 0.054 175.415 175.328 0.055 0.000 1.165 143 H CA -0.628 55.455 56.048 0.058 0.000 1.154 143 H CB 2.167 31.923 29.762 -0.010 0.000 1.765 143 H HN 0.803 nan 8.280 nan 0.000 0.549 144 E N 0.768 121.055 120.200 0.144 0.000 2.147 144 E HA -0.172 4.180 4.350 0.003 0.000 0.199 144 E C 0.546 177.186 176.600 0.065 0.000 1.005 144 E CA 1.145 57.588 56.400 0.072 0.000 0.810 144 E CB 0.315 30.042 29.700 0.046 0.000 0.736 144 E HN 0.222 nan 8.360 nan 0.000 0.460 145 R N -0.584 119.959 120.500 0.072 0.000 2.668 145 R HA 0.273 4.615 4.340 0.003 0.000 0.435 145 R C 0.721 177.040 176.300 0.030 0.000 1.059 145 R CA -0.116 56.008 56.100 0.040 0.000 1.073 145 R CB 0.162 30.471 30.300 0.014 0.000 1.401 145 R HN 0.210 nan 8.270 nan 0.000 0.590 146 I N -0.771 119.844 120.570 0.075 0.000 4.713 146 I HA -0.467 3.705 4.170 0.003 0.000 0.044 146 I C 1.348 177.404 176.117 -0.101 0.000 0.627 146 I CA 2.499 63.828 61.300 0.048 0.000 0.714 146 I CB -1.446 36.575 38.000 0.035 0.000 0.668 146 I HN 0.245 nan 8.210 nan 0.000 0.156 147 T N 0.442 114.920 114.554 -0.126 0.000 3.086 147 T HA 0.353 4.705 4.350 0.003 0.000 0.250 147 T C 0.370 174.942 174.700 -0.214 0.000 1.074 147 T CA 0.309 62.285 62.100 -0.207 0.000 0.988 147 T CB -0.074 68.717 68.868 -0.129 0.000 0.988 147 T HN 0.751 nan 8.240 nan 0.000 0.530 148 R N -0.823 119.582 120.500 -0.159 0.000 2.752 148 R HA 0.670 5.012 4.340 0.003 0.000 0.271 148 R C -0.091 176.191 176.300 -0.030 0.000 1.026 148 R CA -0.591 55.440 56.100 -0.114 0.000 0.901 148 R CB 0.474 30.736 30.300 -0.064 0.000 1.243 148 R HN 0.364 nan 8.270 nan 0.000 0.463 149 G N 0.891 109.698 108.800 0.011 0.000 2.710 149 G HA2 -0.183 3.779 3.960 0.003 0.000 0.668 149 G HA3 -0.183 3.779 3.960 0.003 0.000 0.668 149 G C -1.211 173.776 174.900 0.145 0.000 1.320 149 G CA -0.213 44.925 45.100 0.063 0.000 0.860 149 G HN 0.784 nan 8.290 nan 0.000 0.538 150 K N 0.141 120.600 120.400 0.098 0.000 2.401 150 K HA 0.304 4.626 4.320 0.003 0.000 0.278 150 K C 0.878 177.505 176.600 0.045 0.000 1.018 150 K CA -0.236 56.096 56.287 0.075 0.000 0.981 150 K CB 0.377 32.892 32.500 0.025 0.000 0.933 150 K HN 0.677 nan 8.250 nan 0.000 0.477 151 R N 1.928 122.403 120.500 -0.043 0.000 2.390 151 R HA 0.119 4.461 4.340 0.003 0.000 0.291 151 R C -1.108 175.079 176.300 -0.189 0.000 1.070 151 R CA -0.114 55.769 56.100 -0.360 0.000 1.014 151 R CB 0.847 30.968 30.300 -0.299 0.000 1.007 151 R HN 0.500 nan 8.270 nan 0.000 0.466 152 S N 3.480 119.075 115.700 -0.175 0.000 2.733 152 S HA 0.199 4.671 4.470 0.003 0.000 0.307 152 S C -1.533 173.068 174.600 0.001 0.000 1.127 152 S CA -0.906 57.269 58.200 -0.042 0.000 1.097 152 S CB 1.298 64.512 63.200 0.025 0.000 1.003 152 S HN 0.571 nan 8.310 nan 0.000 0.477 153 D N 2.682 123.062 120.400 -0.033 0.000 2.256 153 D HA 0.506 5.148 4.640 0.003 0.000 0.250 153 D C 0.083 176.397 176.300 0.023 0.000 1.093 153 D CA -0.100 53.889 54.000 -0.018 0.000 0.882 153 D CB 1.496 42.262 40.800 -0.057 0.000 1.185 153 D HN 0.380 nan 8.370 nan 0.000 0.437 154 V N -0.762 119.190 119.914 0.064 0.000 3.114 154 V HA 0.667 4.789 4.120 0.003 0.000 0.308 154 V C -0.655 175.503 176.094 0.107 0.000 1.168 154 V CA -0.921 61.448 62.300 0.115 0.000 1.015 154 V CB 1.914 33.871 31.823 0.223 0.000 1.050 154 V HN 0.184 nan 8.190 nan 0.000 0.433 155 V N 2.167 122.172 119.914 0.151 0.000 2.472 155 V HA 0.554 4.676 4.120 0.003 0.000 0.290 155 V C -0.005 176.257 176.094 0.281 0.000 1.037 155 V CA -0.254 62.170 62.300 0.207 0.000 0.908 155 V CB 1.439 33.391 31.823 0.216 0.000 0.985 155 V HN 1.046 nan 8.190 nan 0.000 0.454 156 E N 2.761 123.197 120.200 0.393 0.000 2.195 156 E HA 0.594 4.946 4.350 0.003 0.000 0.271 156 E C -1.444 175.474 176.600 0.530 0.000 0.923 156 E CA -0.733 55.972 56.400 0.508 0.000 0.790 156 E CB 2.634 32.812 29.700 0.797 0.000 1.155 156 E HN 0.410 nan 8.360 nan 0.000 0.402 157 V N 2.709 122.809 119.914 0.310 0.000 2.370 157 V HA 0.319 4.441 4.120 0.003 0.000 0.283 157 V C -1.036 175.111 176.094 0.089 0.000 1.023 157 V CA -0.708 61.769 62.300 0.295 0.000 0.857 157 V CB 0.297 32.211 31.823 0.152 0.000 0.985 157 V HN 0.595 nan 8.190 nan 0.000 0.443 158 W N 1.875 123.220 121.300 0.076 0.000 2.666 158 W HA 0.475 5.136 4.660 0.003 0.000 0.334 158 W C -0.077 176.447 176.519 0.009 0.000 1.051 158 W CA -0.837 56.538 57.345 0.049 0.000 1.224 158 W CB 1.229 30.750 29.460 0.102 0.000 1.405 158 W HN 0.557 nan 8.180 nan 0.000 0.513 159 D N 1.326 121.840 120.400 0.190 0.000 2.383 159 D HA 0.321 4.963 4.640 0.003 0.000 0.252 159 D C 1.092 177.503 176.300 0.185 0.000 1.166 159 D CA 0.480 54.560 54.000 0.133 0.000 0.879 159 D CB 1.514 42.362 40.800 0.080 0.000 1.164 159 D HN 0.429 nan 8.370 nan 0.000 0.462 160 A N 3.798 126.708 122.820 0.149 0.000 1.930 160 A HA -0.163 4.159 4.320 0.003 0.000 0.217 160 A C 1.694 179.388 177.584 0.183 0.000 1.175 160 A CA 1.299 53.453 52.037 0.195 0.000 0.627 160 A CB -0.204 18.959 19.000 0.272 0.000 0.815 160 A HN 0.657 nan 8.150 nan 0.000 0.443 161 D N -0.600 119.877 120.400 0.129 0.000 2.183 161 D HA -0.020 4.622 4.640 0.003 0.000 0.205 161 D C 1.657 178.013 176.300 0.093 0.000 0.962 161 D CA 0.852 54.906 54.000 0.089 0.000 0.849 161 D CB -0.074 40.760 40.800 0.057 0.000 0.978 161 D HN 0.187 nan 8.370 nan 0.000 0.488 162 K N 0.306 120.769 120.400 0.105 0.000 2.379 162 K HA 0.177 4.499 4.320 0.003 0.000 0.194 162 K C 0.664 177.362 176.600 0.164 0.000 1.031 162 K CA -0.158 56.194 56.287 0.109 0.000 1.037 162 K CB 0.494 33.042 32.500 0.080 0.000 0.824 162 K HN 0.171 nan 8.250 nan 0.000 0.516 163 L N 2.469 123.824 121.223 0.220 0.000 3.660 163 L HA -0.217 4.125 4.340 0.003 0.000 0.440 163 L C -0.298 176.881 176.870 0.514 0.000 1.262 163 L CA 0.730 55.772 54.840 0.336 0.000 0.837 163 L CB -2.294 39.893 42.059 0.213 0.000 1.689 163 L HN 0.215 nan 8.230 nan 0.000 0.890 164 T N -3.112 111.691 114.554 0.415 0.000 2.912 164 T HA 0.592 4.944 4.350 0.003 0.000 0.288 164 T C -0.453 174.109 174.700 -0.231 0.000 1.030 164 T CA -0.788 61.423 62.100 0.186 0.000 1.020 164 T CB 2.352 71.254 68.868 0.056 0.000 1.056 164 T HN 0.150 nan 8.240 nan 0.000 0.480 165 F N 1.625 120.963 119.950 -1.020 0.000 2.484 165 F HA 0.353 4.882 4.527 0.003 0.000 0.360 165 F C 0.996 176.443 175.800 -0.589 0.000 1.101 165 F CA -0.257 56.898 58.000 -1.408 0.000 1.251 165 F CB 0.711 38.964 39.000 -1.244 0.000 1.132 165 F HN 0.831 nan 8.300 nan 0.000 0.570 166 E N 2.969 122.361 120.200 -1.346 0.000 2.357 166 E HA 0.136 4.488 4.350 0.003 0.000 0.202 166 E C -0.430 175.503 176.600 -1.112 0.000 0.855 166 E CA -0.166 55.674 56.400 -0.933 0.000 1.048 166 E CB 0.627 30.065 29.700 -0.436 0.000 1.037 166 E HN 0.462 nan 8.360 nan 0.000 0.499 167 K N 1.117 120.832 120.400 -1.142 0.000 2.523 167 K HA 0.217 4.539 4.320 0.003 0.000 0.257 167 K C -1.820 174.699 176.600 -0.135 0.000 0.932 167 K CA -0.432 55.555 56.287 -0.501 0.000 0.812 167 K CB 2.455 34.829 32.500 -0.211 0.000 1.326 167 K HN -0.094 nan 8.250 nan 0.000 0.433 168 E N 4.725 125.028 120.200 0.172 0.000 2.171 168 E HA 0.361 4.713 4.350 0.003 0.000 0.271 168 E C -1.179 175.510 176.600 0.148 0.000 0.916 168 E CA -0.676 55.890 56.400 0.277 0.000 0.774 168 E CB 1.054 30.941 29.700 0.312 0.000 1.128 168 E HN 0.471 nan 8.360 nan 0.000 0.403 169 I N 3.438 124.095 120.570 0.145 0.000 2.355 169 I HA 0.183 4.355 4.170 0.003 0.000 0.288 169 I C -0.250 175.931 176.117 0.106 0.000 0.999 169 I CA -0.675 60.691 61.300 0.110 0.000 1.163 169 I CB 1.911 39.972 38.000 0.103 0.000 1.316 169 I HN 0.422 nan 8.210 nan 0.000 0.454 170 S N 7.087 122.834 115.700 0.077 0.000 2.531 170 S HA 0.457 4.929 4.470 0.003 0.000 0.279 170 S C -0.062 174.531 174.600 -0.012 0.000 1.305 170 S CA -0.382 57.840 58.200 0.035 0.000 1.058 170 S CB 0.401 63.612 63.200 0.018 0.000 0.899 170 S HN 0.327 nan 8.310 nan 0.000 0.493 171 L N 4.259 125.433 121.223 -0.082 0.000 2.313 171 L HA 0.571 4.913 4.340 0.003 0.000 0.268 171 L C -2.033 174.652 176.870 -0.309 0.000 1.010 171 L CA -2.609 52.068 54.840 -0.272 0.000 0.814 171 L CB 0.955 42.913 42.059 -0.167 0.000 1.304 171 L HN 0.370 nan 8.230 nan 0.000 0.441 172 P HA 0.120 nan 4.420 nan 0.000 0.272 172 P C -2.536 174.664 177.300 -0.167 0.000 1.223 172 P CA -1.418 61.513 63.100 -0.282 0.000 0.784 172 P CB -0.063 31.450 31.700 -0.311 0.000 0.923 173 P HA 0.094 nan 4.420 nan 0.000 0.225 173 P C 0.087 177.367 177.300 -0.034 0.000 1.768 173 P CA 0.265 63.326 63.100 -0.065 0.000 0.943 173 P CB -0.616 31.055 31.700 -0.050 0.000 1.936 174 K N 0.006 120.384 120.400 -0.037 0.000 2.702 174 K HA 0.173 4.495 4.320 0.003 0.000 0.182 174 K C 0.162 176.767 176.600 0.009 0.000 1.167 174 K CA -0.754 55.535 56.287 0.004 0.000 1.128 174 K CB 0.081 32.590 32.500 0.015 0.000 0.838 174 K HN -0.050 nan 8.250 nan 0.000 0.491 175 R N 0.541 121.028 120.500 -0.021 0.000 2.679 175 R HA 0.172 4.514 4.340 0.003 0.000 0.268 175 R C 0.063 176.353 176.300 -0.017 0.000 1.044 175 R CA -0.495 55.582 56.100 -0.038 0.000 1.105 175 R CB 0.372 30.622 30.300 -0.082 0.000 0.989 175 R HN 0.039 nan 8.270 nan 0.000 0.447 176 V N 3.170 123.060 119.914 -0.042 0.000 2.599 176 V HA 0.009 4.131 4.120 0.003 0.000 0.300 176 V C -0.393 175.707 176.094 0.009 0.000 1.034 176 V CA 0.517 62.839 62.300 0.037 0.000 1.115 176 V CB 0.313 32.150 31.823 0.024 0.000 0.934 176 V HN 0.857 nan 8.190 nan 0.000 0.485 177 Q N 5.409 125.292 119.800 0.139 0.000 2.347 177 Q HA 0.729 5.071 4.340 0.003 0.000 0.262 177 Q C 0.084 176.228 176.000 0.240 0.000 0.980 177 Q CA 0.086 55.997 55.803 0.180 0.000 0.867 177 Q CB 1.847 30.744 28.738 0.264 0.000 1.242 177 Q HN 1.085 nan 8.270 nan 0.000 0.453 178 G N 0.952 109.921 108.800 0.283 0.000 2.342 178 G HA2 0.356 4.318 3.960 0.003 0.000 0.297 178 G HA3 0.356 4.318 3.960 0.003 0.000 0.297 178 G C -1.529 173.547 174.900 0.293 0.000 1.313 178 G CA -1.052 44.231 45.100 0.307 0.000 0.830 178 G HN 0.511 nan 8.290 nan 0.000 0.506 179 L N -1.298 120.058 121.223 0.222 0.000 2.464 179 L HA 0.513 4.855 4.340 0.003 0.000 0.264 179 L C 0.329 177.217 176.870 0.030 0.000 1.199 179 L CA -0.583 54.266 54.840 0.015 0.000 0.818 179 L CB 0.299 42.260 42.059 -0.164 0.000 1.102 179 L HN 0.389 nan 8.230 nan 0.000 0.473 180 N N 1.412 119.974 118.700 -0.231 0.000 3.254 180 N HA 0.093 4.835 4.740 0.003 0.000 0.308 180 N C -0.974 174.498 175.510 -0.064 0.000 1.281 180 N CA 0.077 52.973 53.050 -0.256 0.000 1.212 180 N CB -0.480 37.786 38.487 -0.368 0.000 1.478 180 N HN 0.562 nan 8.380 nan 0.000 0.548 181 Y N 0.597 120.989 120.300 0.153 0.000 2.511 181 Y HA -0.049 4.498 4.550 -0.004 0.000 0.332 181 Y C 1.754 177.758 175.900 0.173 0.000 1.177 181 Y CA -0.282 57.934 58.100 0.194 0.000 1.422 181 Y CB 0.706 39.318 38.460 0.254 0.000 1.271 181 Y HN 0.194 nan 8.280 nan 0.000 0.550 182 D N 2.613 123.190 120.400 0.296 0.000 2.149 182 D HA -0.179 4.463 4.640 0.003 0.000 0.194 182 D C 2.109 178.526 176.300 0.194 0.000 1.001 182 D CA 1.786 55.913 54.000 0.212 0.000 0.849 182 D CB -0.410 40.490 40.800 0.166 0.000 0.939 182 D HN 0.891 nan 8.370 nan 0.000 0.449 183 G N -0.222 108.689 108.800 0.185 0.000 2.848 183 G HA2 -0.041 3.921 3.960 0.003 0.000 0.208 183 G HA3 -0.041 3.921 3.960 0.003 0.000 0.208 183 G C 1.452 176.351 174.900 -0.002 0.000 1.152 183 G CA -0.089 45.058 45.100 0.079 0.000 0.789 183 G HN 0.263 nan 8.290 nan 0.000 0.531 184 L N -1.204 120.068 121.223 0.082 0.000 2.492 184 L HA 0.359 4.701 4.340 0.003 0.000 0.223 184 L C 0.150 177.090 176.870 0.117 0.000 1.132 184 L CA 0.144 54.982 54.840 -0.004 0.000 0.850 184 L CB 0.231 42.341 42.059 0.085 0.000 0.966 184 L HN 0.163 nan 8.230 nan 0.000 0.454 185 F N 1.032 120.978 119.950 -0.006 0.000 3.164 185 F HA 0.458 4.987 4.527 0.005 0.000 0.375 185 F C -0.425 175.386 175.800 0.019 0.000 1.257 185 F CA -0.789 57.212 58.000 0.002 0.000 1.171 185 F CB 0.373 39.423 39.000 0.083 0.000 1.588 185 F HN -0.237 nan 8.300 nan 0.000 0.604 186 R N 2.830 123.181 120.500 -0.248 0.000 2.987 186 R HA 0.608 4.950 4.340 0.003 0.000 0.248 186 R C -1.077 175.062 176.300 -0.270 0.000 1.264 186 R CA -0.814 55.151 56.100 -0.225 0.000 1.026 186 R CB 2.102 32.320 30.300 -0.136 0.000 1.286 186 R HN 0.700 nan 8.270 nan 0.000 0.483 187 Q N -0.784 118.924 119.800 -0.153 0.000 2.456 187 Q HA 0.445 4.787 4.340 0.003 0.000 0.284 187 Q C -0.787 175.200 176.000 -0.021 0.000 1.061 187 Q CA -0.908 54.839 55.803 -0.093 0.000 0.799 187 Q CB 1.684 30.399 28.738 -0.038 0.000 1.445 187 Q HN 0.624 nan 8.270 nan 0.000 0.411 188 T N -1.128 113.454 114.554 0.045 0.000 2.802 188 T HA 0.081 4.433 4.350 0.003 0.000 0.305 188 T C 1.043 175.790 174.700 0.077 0.000 1.053 188 T CA 0.353 62.517 62.100 0.106 0.000 1.058 188 T CB 0.579 69.572 68.868 0.209 0.000 0.988 188 T HN 0.620 nan 8.240 nan 0.000 0.539 189 T N 1.369 115.973 114.554 0.084 0.000 2.759 189 T HA -0.128 4.224 4.350 0.003 0.000 0.269 189 T C 1.519 176.251 174.700 0.054 0.000 1.042 189 T CA 1.736 63.875 62.100 0.065 0.000 1.140 189 T CB -0.570 68.341 68.868 0.072 0.000 0.864 189 T HN 0.930 nan 8.240 nan 0.000 0.455 190 D N 0.403 120.841 120.400 0.063 0.000 2.349 190 D HA 0.174 4.816 4.640 0.003 0.000 0.224 190 D C 1.532 177.839 176.300 0.012 0.000 1.029 190 D CA 0.739 54.764 54.000 0.040 0.000 0.879 190 D CB -0.826 40.002 40.800 0.048 0.000 0.906 190 D HN 0.445 nan 8.370 nan 0.000 0.528 191 G N 0.692 109.504 108.800 0.019 0.000 2.189 191 G HA2 -0.356 3.606 3.960 0.003 0.000 0.267 191 G HA3 -0.356 3.606 3.960 0.003 0.000 0.267 191 G C 1.206 176.067 174.900 -0.064 0.000 0.975 191 G CA 0.553 45.657 45.100 0.006 0.000 0.644 191 G HN 0.351 nan 8.290 nan 0.000 0.537 192 K N -0.807 119.502 120.400 -0.151 0.000 2.305 192 K HA 0.285 4.607 4.320 0.003 0.000 0.199 192 K C 0.412 176.533 176.600 -0.798 0.000 1.047 192 K CA 0.600 56.610 56.287 -0.462 0.000 0.976 192 K CB 0.169 32.323 32.500 -0.578 0.000 0.765 192 K HN 0.460 nan 8.250 nan 0.000 0.474 193 F N 0.189 120.111 119.950 -0.047 0.000 2.540 193 F HA 0.424 4.952 4.527 0.003 0.000 0.317 193 F C 0.205 175.923 175.800 -0.138 0.000 1.104 193 F CA -1.060 56.888 58.000 -0.087 0.000 0.913 193 F CB 1.421 40.385 39.000 -0.059 0.000 1.170 193 F HN -0.317 nan 8.300 nan 0.000 0.450 194 I N 3.396 123.951 120.570 -0.024 0.000 2.428 194 I HA 0.410 4.582 4.170 0.003 0.000 0.289 194 I C -0.803 175.253 176.117 -0.102 0.000 1.019 194 I CA -0.673 60.537 61.300 -0.149 0.000 1.351 194 I CB 1.236 39.084 38.000 -0.253 0.000 1.412 194 I HN 0.223 nan 8.210 nan 0.000 0.513 195 V N 7.385 127.185 119.914 -0.190 0.000 2.443 195 V HA 0.468 4.590 4.120 0.003 0.000 0.293 195 V C -0.421 175.552 176.094 -0.202 0.000 1.021 195 V CA -0.603 61.532 62.300 -0.275 0.000 0.848 195 V CB 1.437 32.920 31.823 -0.567 0.000 0.998 195 V HN 0.538 nan 8.190 nan 0.000 0.424 196 L N 2.282 123.447 121.223 -0.097 0.000 2.371 196 L HA 0.894 5.236 4.340 0.003 0.000 0.262 196 L C -0.613 176.211 176.870 -0.078 0.000 1.006 196 L CA -0.976 53.873 54.840 0.014 0.000 0.818 196 L CB 1.872 44.052 42.059 0.202 0.000 1.354 196 L HN 0.471 nan 8.230 nan 0.000 0.415 197 Q N 1.802 121.515 119.800 -0.145 0.000 2.279 197 Q HA 0.453 4.795 4.340 0.003 0.000 0.256 197 Q C -1.129 174.796 176.000 -0.125 0.000 0.937 197 Q CA 0.262 55.918 55.803 -0.245 0.000 0.933 197 Q CB 0.817 29.207 28.738 -0.580 0.000 1.189 197 Q HN 0.733 nan 8.270 nan 0.000 0.417 198 N N 1.883 120.563 118.700 -0.034 0.000 2.466 198 N HA 0.794 5.536 4.740 0.003 0.000 0.294 198 N C -1.533 174.059 175.510 0.137 0.000 1.129 198 N CA -0.332 52.747 53.050 0.048 0.000 0.931 198 N CB 1.917 40.448 38.487 0.073 0.000 1.193 198 N HN 0.628 nan 8.380 nan 0.000 0.500 199 A N -0.157 122.756 122.820 0.156 0.000 2.480 199 A HA 0.422 4.744 4.320 0.003 0.000 0.289 199 A C 0.202 177.862 177.584 0.127 0.000 1.044 199 A CA -0.543 51.615 52.037 0.203 0.000 0.761 199 A CB 0.475 19.673 19.000 0.331 0.000 1.289 199 A HN 0.615 nan 8.150 nan 0.000 0.401 200 S N 1.750 117.509 115.700 0.098 0.000 2.549 200 S HA 0.223 4.695 4.470 0.003 0.000 0.225 200 S C -0.632 174.001 174.600 0.054 0.000 1.039 200 S CA 0.609 58.850 58.200 0.067 0.000 0.942 200 S CB -0.335 62.897 63.200 0.053 0.000 0.881 200 S HN 0.584 nan 8.310 nan 0.000 0.503 201 P HA 0.520 nan 4.420 nan 0.000 0.275 201 P C 0.176 177.519 177.300 0.072 0.000 1.310 201 P CA -0.029 63.108 63.100 0.062 0.000 0.904 201 P CB 0.205 31.925 31.700 0.034 0.000 1.381 202 A N 1.492 124.351 122.820 0.065 0.000 2.540 202 A HA 0.364 4.686 4.320 0.003 0.000 0.239 202 A C 0.737 178.387 177.584 0.111 0.000 1.061 202 A CA 0.374 52.454 52.037 0.072 0.000 0.758 202 A CB -0.259 18.775 19.000 0.056 0.000 0.991 202 A HN 0.358 nan 8.150 nan 0.000 0.502 203 T N 0.280 114.916 114.554 0.136 0.000 2.875 203 T HA 0.695 5.047 4.350 0.003 0.000 0.284 203 T C -0.002 174.779 174.700 0.135 0.000 0.995 203 T CA 0.119 62.334 62.100 0.193 0.000 1.060 203 T CB 1.002 70.059 68.868 0.316 0.000 0.967 203 T HN 1.686 nan 8.240 nan 0.000 0.476 204 S N 1.929 117.702 115.700 0.120 0.000 2.625 204 S HA 0.689 5.161 4.470 0.003 0.000 0.271 204 S C -1.132 173.510 174.600 0.069 0.000 1.161 204 S CA -1.145 57.111 58.200 0.093 0.000 0.820 204 S CB 0.863 64.118 63.200 0.093 0.000 1.137 204 S HN 0.788 nan 8.310 nan 0.000 0.470 205 I N 1.274 121.882 120.570 0.063 0.000 2.377 205 I HA 0.576 4.748 4.170 0.003 0.000 0.293 205 I C 0.726 176.865 176.117 0.037 0.000 0.987 205 I CA -0.549 60.762 61.300 0.019 0.000 1.185 205 I CB 1.695 39.708 38.000 0.022 0.000 1.341 205 I HN 0.932 nan 8.210 nan 0.000 0.455 206 G N 7.035 115.864 108.800 0.047 0.000 2.348 206 G HA2 0.611 4.573 3.960 0.003 0.000 0.312 206 G HA3 0.611 4.573 3.960 0.003 0.000 0.312 206 G C -0.621 174.239 174.900 -0.066 0.000 1.126 206 G CA -0.342 44.831 45.100 0.122 0.000 0.865 206 G HN 0.333 nan 8.290 nan 0.000 0.474 207 I N 2.263 122.651 120.570 -0.303 0.000 2.389 207 I HA 0.294 4.466 4.170 0.003 0.000 0.288 207 I C -0.339 175.607 176.117 -0.285 0.000 0.999 207 I CA -0.903 60.242 61.300 -0.258 0.000 1.129 207 I CB 1.445 39.276 38.000 -0.282 0.000 1.288 207 I HN 0.043 nan 8.210 nan 0.000 0.444 208 V N 5.271 125.165 119.914 -0.034 0.000 2.417 208 V HA 0.261 4.383 4.120 0.003 0.000 0.291 208 V C 0.010 176.184 176.094 0.133 0.000 1.024 208 V CA -0.663 61.663 62.300 0.044 0.000 0.861 208 V CB 2.071 33.937 31.823 0.072 0.000 0.985 208 V HN 0.631 nan 8.190 nan 0.000 0.436 209 D N 4.164 124.643 120.400 0.131 0.000 2.365 209 D HA 0.163 4.805 4.640 0.003 0.000 0.237 209 D C 0.900 177.148 176.300 -0.086 0.000 1.190 209 D CA -0.005 54.039 54.000 0.072 0.000 0.867 209 D CB 1.943 42.825 40.800 0.137 0.000 1.050 209 D HN 0.259 nan 8.370 nan 0.000 0.491 210 V N 4.617 124.404 119.914 -0.212 0.000 2.307 210 V HA -0.235 3.887 4.120 0.003 0.000 0.245 210 V C 2.508 178.530 176.094 -0.120 0.000 1.045 210 V CA 2.082 64.275 62.300 -0.178 0.000 1.024 210 V CB -0.686 31.017 31.823 -0.201 0.000 0.651 210 V HN 0.703 nan 8.190 nan 0.000 0.449 211 A N -0.350 122.381 122.820 -0.149 0.000 1.908 211 A HA -0.248 4.074 4.320 0.003 0.000 0.218 211 A C 2.281 179.832 177.584 -0.056 0.000 1.181 211 A CA 2.044 54.025 52.037 -0.095 0.000 0.627 211 A CB -0.403 18.532 19.000 -0.109 0.000 0.818 211 A HN 0.543 nan 8.150 nan 0.000 0.445 212 K N -1.819 118.554 120.400 -0.046 0.000 2.365 212 K HA 0.171 4.493 4.320 0.003 0.000 0.197 212 K C 0.993 177.592 176.600 -0.002 0.000 1.042 212 K CA 0.480 56.760 56.287 -0.012 0.000 0.987 212 K CB -0.089 32.417 32.500 0.010 0.000 0.779 212 K HN 0.675 nan 8.250 nan 0.000 0.484 213 G N 2.778 111.572 108.800 -0.010 0.000 2.273 213 G HA2 -0.207 3.755 3.960 0.003 0.000 0.280 213 G HA3 -0.207 3.755 3.960 0.003 0.000 0.280 213 G C -0.794 174.130 174.900 0.040 0.000 1.047 213 G CA 0.392 45.496 45.100 0.007 0.000 0.869 213 G HN 0.251 nan 8.290 nan 0.000 0.502 214 D N -1.591 118.842 120.400 0.054 0.000 2.527 214 D HA 0.497 5.139 4.640 0.003 0.000 0.233 214 D C -0.345 176.039 176.300 0.140 0.000 1.063 214 D CA -0.640 53.416 54.000 0.093 0.000 0.880 214 D CB 1.008 41.853 40.800 0.075 0.000 1.457 214 D HN 0.100 nan 8.370 nan 0.000 0.475 215 Y N 1.475 121.798 120.300 0.039 0.000 2.316 215 Y HA 0.217 4.768 4.550 0.003 0.000 0.331 215 Y C 0.741 176.667 175.900 0.044 0.000 1.083 215 Y CA 0.059 58.184 58.100 0.042 0.000 1.206 215 Y CB 0.659 39.138 38.460 0.033 0.000 1.195 215 Y HN 0.135 nan 8.280 nan 0.000 0.497 216 V N 4.322 124.001 119.914 -0.391 0.000 2.388 216 V HA 0.032 4.154 4.120 0.003 0.000 0.217 216 V C 0.055 175.980 176.094 -0.281 0.000 1.085 216 V CA 1.161 63.309 62.300 -0.253 0.000 1.092 216 V CB -0.299 31.390 31.823 -0.223 0.000 0.695 216 V HN 0.853 nan 8.190 nan 0.000 0.482 217 E N -0.828 119.128 120.200 -0.407 0.000 2.437 217 E HA 0.253 4.605 4.350 0.003 0.000 0.280 217 E C -2.042 174.473 176.600 -0.143 0.000 1.044 217 E CA -0.884 55.417 56.400 -0.165 0.000 0.826 217 E CB 1.147 30.826 29.700 -0.035 0.000 1.358 217 E HN 0.217 nan 8.360 nan 0.000 0.459 218 D N 0.770 121.221 120.400 0.084 0.000 2.424 218 D HA 0.154 4.796 4.640 0.003 0.000 0.244 218 D C -0.146 176.175 176.300 0.036 0.000 1.134 218 D CA -0.119 53.943 54.000 0.103 0.000 0.881 218 D CB 1.354 42.232 40.800 0.131 0.000 1.191 218 D HN 0.228 nan 8.370 nan 0.000 0.445 219 V N 3.141 123.080 119.914 0.041 0.000 2.276 219 V HA 0.013 4.135 4.120 0.003 0.000 0.249 219 V C 1.759 177.886 176.094 0.054 0.000 1.160 219 V CA -0.016 62.311 62.300 0.046 0.000 1.042 219 V CB -0.205 31.674 31.823 0.093 0.000 1.224 219 V HN 0.696 nan 8.190 nan 0.000 0.496 220 T N 0.695 115.273 114.554 0.041 0.000 2.995 220 T HA -0.087 4.265 4.350 0.003 0.000 0.269 220 T C 1.919 176.640 174.700 0.035 0.000 1.091 220 T CA 0.977 63.103 62.100 0.042 0.000 1.128 220 T CB 0.007 68.895 68.868 0.034 0.000 0.891 220 T HN 0.613 nan 8.240 nan 0.000 0.492 221 A N 1.618 124.451 122.820 0.023 0.000 2.076 221 A HA 0.347 4.669 4.320 0.003 0.000 0.220 221 A C 2.464 180.063 177.584 0.025 0.000 1.160 221 A CA 1.360 53.405 52.037 0.012 0.000 0.653 221 A CB -1.010 17.985 19.000 -0.008 0.000 0.801 221 A HN 0.761 nan 8.150 nan 0.000 0.455 222 A N -0.713 122.136 122.820 0.048 0.000 2.302 222 A HA 0.606 4.928 4.320 0.003 0.000 0.219 222 A C 1.139 178.771 177.584 0.080 0.000 1.243 222 A CA 0.485 52.563 52.037 0.069 0.000 0.856 222 A CB -0.942 18.117 19.000 0.098 0.000 0.893 222 A HN 0.984 nan 8.150 nan 0.000 0.491 223 A N -0.757 122.103 122.820 0.065 0.000 2.540 223 A HA 0.423 4.745 4.320 0.003 0.000 0.239 223 A C 1.646 179.269 177.584 0.064 0.000 1.061 223 A CA 0.678 52.757 52.037 0.069 0.000 0.758 223 A CB -0.604 18.425 19.000 0.048 0.000 0.991 223 A HN 1.969 nan 8.150 nan 0.000 0.502 224 G N 0.598 109.445 108.800 0.077 0.000 2.162 224 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 224 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 224 G C 0.338 175.286 174.900 0.080 0.000 0.976 224 G CA 0.405 45.539 45.100 0.057 0.000 0.655 224 G HN 1.190 nan 8.290 nan 0.000 0.533 225 c N -0.899 117.781 118.600 0.133 0.000 2.564 225 c HA 0.933 5.505 4.570 0.003 0.000 0.381 225 c C 0.120 174.412 174.090 0.336 0.000 1.297 225 c CA -0.900 55.531 56.329 0.170 0.000 1.846 225 c CB 1.714 44.295 42.510 0.119 0.000 2.198 225 c HN 0.528 nan 8.230 nan 0.000 0.507 226 W N 1.093 122.402 121.300 0.016 0.000 3.439 226 W HA 0.477 5.172 4.660 0.058 0.000 0.323 226 W C -0.580 175.953 176.519 0.023 0.000 1.174 226 W CA 0.219 57.572 57.345 0.014 0.000 1.224 226 W CB 1.703 31.158 29.460 -0.009 0.000 1.348 226 W HN 1.229 nan 8.180 nan 0.000 0.498 227 S N 1.780 117.179 115.700 -0.501 0.000 3.461 227 S HA -0.170 4.302 4.470 0.003 0.000 0.820 227 S C -1.836 172.687 174.600 -0.129 0.000 1.142 227 S CA -0.292 57.687 58.200 -0.368 0.000 1.078 227 S CB -1.140 61.943 63.200 -0.196 0.000 0.674 227 S HN 0.892 nan 8.310 nan 0.000 0.333 228 V N 2.278 122.129 119.914 -0.105 0.000 2.409 228 V HA 0.669 4.791 4.120 0.003 0.000 0.291 228 V C -0.135 175.970 176.094 0.017 0.000 1.020 228 V CA -0.502 61.757 62.300 -0.069 0.000 0.848 228 V CB 1.187 32.867 31.823 -0.239 0.000 0.990 228 V HN 0.772 nan 8.190 nan 0.000 0.430 229 I N 7.593 128.220 120.570 0.095 0.000 2.405 229 I HA 0.423 4.595 4.170 0.003 0.000 0.280 229 I C -2.450 173.705 176.117 0.063 0.000 1.027 229 I CA -1.898 59.457 61.300 0.092 0.000 1.161 229 I CB 1.682 39.769 38.000 0.145 0.000 1.300 229 I HN 0.416 nan 8.210 nan 0.000 0.463 230 P HA 0.109 nan 4.420 nan 0.000 0.268 230 P C -0.951 176.315 177.300 -0.057 0.000 1.205 230 P CA -0.372 62.757 63.100 0.049 0.000 0.771 230 P CB 0.432 32.158 31.700 0.044 0.000 0.858 231 Q N 4.107 123.837 119.800 -0.116 0.000 2.377 231 Q HA 0.161 4.503 4.340 0.003 0.000 0.249 231 Q C -1.666 174.391 176.000 0.095 0.000 1.005 231 Q CA -1.552 54.130 55.803 -0.202 0.000 0.912 231 Q CB 0.651 29.198 28.738 -0.318 0.000 1.223 231 Q HN 0.355 nan 8.270 nan 0.000 0.459 232 P HA -0.124 nan 4.420 nan 0.000 0.234 232 P C 0.401 177.792 177.300 0.151 0.000 1.167 232 P CA 0.901 64.096 63.100 0.158 0.000 0.763 232 P CB 0.229 32.020 31.700 0.152 0.000 0.835 233 N N -0.949 117.878 118.700 0.212 0.000 2.280 233 N HA 0.022 4.764 4.740 0.003 0.000 0.192 233 N C 0.262 175.843 175.510 0.118 0.000 1.109 233 N CA 0.143 53.282 53.050 0.148 0.000 0.855 233 N CB 0.174 38.751 38.487 0.150 0.000 0.974 233 N HN 0.076 nan 8.380 nan 0.000 0.482 234 R N 0.090 120.657 120.500 0.112 0.000 2.725 234 R HA 0.338 4.680 4.340 0.003 0.000 0.277 234 R C -1.972 174.372 176.300 0.073 0.000 0.987 234 R CA -1.562 54.585 56.100 0.079 0.000 0.901 234 R CB 2.294 32.633 30.300 0.065 0.000 1.207 234 R HN -0.096 nan 8.270 nan 0.000 0.463 235 P HA -0.095 nan 4.420 nan 0.000 0.220 235 P C -0.173 177.193 177.300 0.110 0.000 1.152 235 P CA 1.166 64.314 63.100 0.079 0.000 0.812 235 P CB 0.341 32.084 31.700 0.071 0.000 0.792 236 R N -1.510 119.053 120.500 0.105 0.000 2.583 236 R HA 0.557 4.899 4.340 0.003 0.000 0.282 236 R C -0.823 175.523 176.300 0.077 0.000 1.288 236 R CA -0.301 55.884 56.100 0.142 0.000 1.415 236 R CB -0.116 30.294 30.300 0.184 0.000 1.331 236 R HN -0.225 nan 8.270 nan 0.000 0.719 237 S N 1.333 117.069 115.700 0.060 0.000 2.542 237 S HA 0.826 5.298 4.470 0.003 0.000 0.293 237 S C -0.929 173.678 174.600 0.012 0.000 1.089 237 S CA -0.666 57.491 58.200 -0.072 0.000 0.961 237 S CB 1.293 64.433 63.200 -0.099 0.000 1.062 237 S HN 0.421 nan 8.310 nan 0.000 0.483 238 F N -0.774 119.112 119.950 -0.107 0.000 2.711 238 F HA 0.793 5.321 4.527 0.003 0.000 0.313 238 F C -1.188 174.537 175.800 -0.125 0.000 1.141 238 F CA -1.367 56.556 58.000 -0.129 0.000 0.941 238 F CB 0.991 39.938 39.000 -0.088 0.000 1.349 238 F HN 0.379 nan 8.300 nan 0.000 0.464 239 M N 1.107 120.754 119.600 0.079 0.000 2.724 239 M HA 0.695 5.177 4.480 0.003 0.000 0.310 239 M C -0.775 175.624 176.300 0.166 0.000 1.217 239 M CA -0.777 54.542 55.300 0.031 0.000 0.894 239 M CB 2.505 35.088 32.600 -0.029 0.000 1.719 239 M HN 0.836 nan 8.290 nan 0.000 0.479 240 T N 0.799 115.417 114.554 0.106 0.000 2.900 240 T HA 0.676 5.028 4.350 0.003 0.000 0.303 240 T C -1.443 173.296 174.700 0.065 0.000 1.142 240 T CA -0.642 61.520 62.100 0.104 0.000 1.007 240 T CB 1.070 70.015 68.868 0.128 0.000 1.156 240 T HN 0.528 nan 8.240 nan 0.000 0.490 241 I N 3.176 123.786 120.570 0.067 0.000 2.371 241 I HA 0.389 4.561 4.170 0.003 0.000 0.290 241 I C 0.281 176.451 176.117 0.087 0.000 1.028 241 I CA -0.557 60.775 61.300 0.053 0.000 1.345 241 I CB 0.725 38.739 38.000 0.024 0.000 1.407 241 I HN 0.562 nan 8.210 nan 0.000 0.501 242 c N 3.665 122.292 118.600 0.046 0.000 2.399 242 c HA 0.412 4.984 4.570 0.003 0.000 0.348 242 c C 1.830 175.903 174.090 -0.028 0.000 1.183 242 c CA -0.525 55.816 56.329 0.020 0.000 2.023 242 c CB 1.305 43.810 42.510 -0.007 0.000 2.361 242 c HN 1.001 nan 8.230 nan 0.000 0.521 243 G N 0.684 109.464 108.800 -0.033 0.000 2.535 243 G HA2 -0.156 3.806 3.960 0.003 0.000 0.218 243 G HA3 -0.156 3.806 3.960 0.003 0.000 0.218 243 G C 0.858 175.675 174.900 -0.139 0.000 1.122 243 G CA 1.171 46.227 45.100 -0.072 0.000 0.769 243 G HN 0.930 nan 8.290 nan 0.000 0.549 244 D N -0.921 119.389 120.400 -0.151 0.000 2.340 244 D HA 0.187 4.829 4.640 0.003 0.000 0.220 244 D C 1.683 177.781 176.300 -0.336 0.000 1.039 244 D CA 0.522 54.405 54.000 -0.194 0.000 0.866 244 D CB -0.486 40.235 40.800 -0.132 0.000 0.913 244 D HN 0.406 nan 8.370 nan 0.000 0.523 245 G N -0.973 107.532 108.800 -0.492 0.000 2.157 245 G HA2 -0.112 3.850 3.960 0.003 0.000 0.248 245 G HA3 -0.112 3.850 3.960 0.003 0.000 0.248 245 G C 0.523 175.060 174.900 -0.605 0.000 0.979 245 G CA 0.054 44.524 45.100 -1.050 0.000 0.650 245 G HN 0.832 nan 8.290 nan 0.000 0.529 246 G N -1.117 107.521 108.800 -0.269 0.000 2.820 246 G HA2 0.751 4.713 3.960 0.003 0.000 0.291 246 G HA3 0.751 4.713 3.960 0.003 0.000 0.291 246 G C -0.484 174.391 174.900 -0.041 0.000 1.323 246 G CA -1.134 43.898 45.100 -0.114 0.000 1.055 246 G HN 0.613 nan 8.290 nan 0.000 0.520 247 L N 0.135 121.353 121.223 -0.007 0.000 2.322 247 L HA 0.459 4.801 4.340 0.003 0.000 0.281 247 L C -0.788 176.080 176.870 -0.003 0.000 1.014 247 L CA -0.854 53.991 54.840 0.009 0.000 0.815 247 L CB 1.923 44.006 42.059 0.040 0.000 1.247 247 L HN 0.319 nan 8.230 nan 0.000 0.421 248 L N 2.638 123.857 121.223 -0.006 0.000 2.275 248 L HA 0.489 4.831 4.340 0.003 0.000 0.288 248 L C -0.154 176.676 176.870 -0.066 0.000 1.046 248 L CA 0.460 55.282 54.840 -0.029 0.000 0.805 248 L CB 1.603 43.651 42.059 -0.017 0.000 1.193 248 L HN 0.474 nan 8.230 nan 0.000 0.426 249 T N 6.432 120.923 114.554 -0.105 0.000 2.795 249 T HA 0.584 4.936 4.350 0.003 0.000 0.282 249 T C -0.327 174.207 174.700 -0.277 0.000 0.980 249 T CA -0.262 61.726 62.100 -0.186 0.000 1.012 249 T CB 0.767 69.556 68.868 -0.131 0.000 0.936 249 T HN 0.320 nan 8.240 nan 0.000 0.457 250 I N 4.102 124.359 120.570 -0.521 0.000 2.406 250 I HA 0.375 4.547 4.170 0.003 0.000 0.290 250 I C -0.264 175.499 176.117 -0.588 0.000 0.999 250 I CA -0.881 60.055 61.300 -0.607 0.000 1.124 250 I CB 1.705 39.154 38.000 -0.918 0.000 1.289 250 I HN 0.543 nan 8.210 nan 0.000 0.441 251 N N 7.532 126.033 118.700 -0.332 0.000 2.479 251 N HA 0.461 5.203 4.740 0.003 0.000 0.261 251 N C -0.542 174.861 175.510 -0.178 0.000 0.979 251 N CA -0.490 52.427 53.050 -0.223 0.000 0.930 251 N CB 2.466 40.871 38.487 -0.136 0.000 1.172 251 N HN 0.434 nan 8.380 nan 0.000 0.499 252 L N 0.772 121.899 121.223 -0.160 0.000 2.418 252 L HA 0.451 4.793 4.340 0.003 0.000 0.265 252 L C 1.563 178.361 176.870 -0.120 0.000 1.143 252 L CA -0.626 54.112 54.840 -0.171 0.000 0.809 252 L CB 0.650 42.553 42.059 -0.260 0.000 1.124 252 L HN 0.430 nan 8.230 nan 0.000 0.456 253 G N 0.274 109.000 108.800 -0.123 0.000 2.588 253 G HA2 0.135 4.097 3.960 0.003 0.000 0.281 253 G HA3 0.135 4.097 3.960 0.003 0.000 0.281 253 G C 0.452 175.341 174.900 -0.018 0.000 1.236 253 G CA -0.383 44.682 45.100 -0.058 0.000 0.969 253 G HN 0.802 nan 8.290 nan 0.000 0.504 254 E N -0.324 119.910 120.200 0.056 0.000 2.333 254 E HA -0.140 4.212 4.350 0.003 0.000 0.198 254 E C 1.215 177.960 176.600 0.241 0.000 1.007 254 E CA 1.206 57.699 56.400 0.155 0.000 0.845 254 E CB 0.205 29.965 29.700 0.099 0.000 0.766 254 E HN 0.606 nan 8.360 nan 0.000 0.507 255 D N -1.533 118.934 120.400 0.112 0.000 2.349 255 D HA 0.057 4.699 4.640 0.003 0.000 0.214 255 D C 1.224 177.523 176.300 -0.002 0.000 1.063 255 D CA 0.617 54.687 54.000 0.117 0.000 0.847 255 D CB 0.378 41.203 40.800 0.042 0.000 0.933 255 D HN 0.139 nan 8.370 nan 0.000 0.513 256 G N 0.229 108.806 108.800 -0.372 0.000 2.176 256 G HA2 -0.299 3.663 3.960 0.003 0.000 0.253 256 G HA3 -0.299 3.663 3.960 0.003 0.000 0.253 256 G C 0.245 174.882 174.900 -0.440 0.000 0.979 256 G CA 0.220 44.781 45.100 -0.899 0.000 0.641 256 G HN 0.452 nan 8.290 nan 0.000 0.530 257 K N 0.054 120.307 120.400 -0.245 0.000 2.090 257 K HA 0.553 4.875 4.320 0.003 0.000 0.250 257 K C 0.603 177.114 176.600 -0.148 0.000 1.004 257 K CA -0.686 55.506 56.287 -0.159 0.000 0.919 257 K CB 1.752 34.195 32.500 -0.095 0.000 1.045 257 K HN 0.014 nan 8.250 nan 0.000 0.471 258 V N 2.456 122.303 119.914 -0.111 0.000 2.479 258 V HA -0.031 4.091 4.120 0.003 0.000 0.281 258 V C 1.010 177.050 176.094 -0.091 0.000 1.031 258 V CA 0.446 62.682 62.300 -0.107 0.000 1.038 258 V CB 0.516 32.287 31.823 -0.087 0.000 0.981 258 V HN 0.985 nan 8.190 nan 0.000 0.478 259 A N 4.524 127.286 122.820 -0.096 0.000 1.901 259 A HA 0.340 4.662 4.320 0.003 0.000 0.210 259 A C 1.080 178.625 177.584 -0.066 0.000 1.208 259 A CA 0.951 52.945 52.037 -0.071 0.000 0.644 259 A CB 0.123 19.085 19.000 -0.064 0.000 0.863 259 A HN 0.984 nan 8.150 nan 0.000 0.454 260 S N -1.515 114.135 115.700 -0.083 0.000 2.656 260 S HA 0.609 5.081 4.470 0.003 0.000 0.273 260 S C -1.090 173.448 174.600 -0.104 0.000 1.168 260 S CA -0.264 57.890 58.200 -0.077 0.000 0.817 260 S CB 1.209 64.374 63.200 -0.060 0.000 1.146 260 S HN 0.868 nan 8.310 nan 0.000 0.475 261 Q N -0.307 119.440 119.800 -0.088 0.000 2.534 261 Q HA 0.778 5.120 4.340 0.003 0.000 0.290 261 Q C -1.575 174.382 176.000 -0.072 0.000 0.991 261 Q CA -0.973 54.769 55.803 -0.102 0.000 0.783 261 Q CB 1.776 30.454 28.738 -0.099 0.000 1.470 261 Q HN 1.255 nan 8.270 nan 0.000 0.406 262 S N 0.281 115.938 115.700 -0.072 0.000 2.570 262 S HA 0.693 5.165 4.470 0.003 0.000 0.270 262 S C -1.387 173.190 174.600 -0.040 0.000 1.149 262 S CA -1.005 57.168 58.200 -0.045 0.000 0.837 262 S CB 2.371 65.552 63.200 -0.031 0.000 1.124 262 S HN 0.782 nan 8.310 nan 0.000 0.465 263 R N 1.321 121.806 120.500 -0.026 0.000 2.480 263 R HA 0.589 4.931 4.340 0.003 0.000 0.306 263 R C 0.214 176.508 176.300 -0.009 0.000 0.958 263 R CA -0.319 55.768 56.100 -0.021 0.000 0.861 263 R CB 1.740 32.025 30.300 -0.025 0.000 1.171 263 R HN 0.998 nan 8.270 nan 0.000 0.445 264 S N 2.999 118.699 115.700 0.000 0.000 2.608 264 S HA 0.191 4.663 4.470 0.003 0.000 0.261 264 S C 0.066 174.666 174.600 0.001 0.000 1.314 264 S CA -0.521 57.688 58.200 0.015 0.000 0.992 264 S CB 0.865 64.088 63.200 0.039 0.000 0.935 264 S HN 0.561 nan 8.310 nan 0.000 0.564 265 K N 0.435 120.842 120.400 0.011 0.000 2.187 265 K HA 0.064 4.386 4.320 0.003 0.000 0.247 265 K C 0.482 177.071 176.600 -0.018 0.000 1.019 265 K CA -0.264 56.022 56.287 -0.000 0.000 0.893 265 K CB 0.148 32.658 32.500 0.018 0.000 1.025 265 K HN 0.655 nan 8.250 nan 0.000 0.500 266 Q N 1.786 121.558 119.800 -0.047 0.000 2.263 266 Q HA -0.109 4.233 4.340 0.003 0.000 0.289 266 Q C 0.549 176.521 176.000 -0.048 0.000 1.061 266 Q CA 0.310 56.051 55.803 -0.102 0.000 0.927 266 Q CB 0.610 29.272 28.738 -0.126 0.000 1.154 266 Q HN 0.561 nan 8.270 nan 0.000 0.378 267 M N 5.188 124.747 119.600 -0.069 0.000 2.412 267 M HA 0.131 4.613 4.480 0.003 0.000 0.263 267 M C -0.547 175.774 176.300 0.034 0.000 1.122 267 M CA 0.792 56.138 55.300 0.078 0.000 1.179 267 M CB 0.555 33.250 32.600 0.159 0.000 1.335 267 M HN 0.574 nan 8.290 nan 0.000 0.465 268 F N -1.596 118.167 119.950 -0.312 0.000 2.599 268 F HA 0.607 5.133 4.527 -0.002 0.000 0.311 268 F C -0.592 175.063 175.800 -0.242 0.000 1.076 268 F CA -1.379 56.323 58.000 -0.496 0.000 0.937 268 F CB 0.961 39.367 39.000 -0.990 0.000 1.282 268 F HN -0.244 nan 8.300 nan 0.000 0.460 269 S N 1.820 117.460 115.700 -0.100 0.000 2.455 269 S HA 0.257 4.729 4.470 0.003 0.000 0.278 269 S C 0.791 175.356 174.600 -0.059 0.000 1.216 269 S CA -0.530 57.597 58.200 -0.121 0.000 1.055 269 S CB 0.723 63.919 63.200 -0.007 0.000 0.939 269 S HN 0.638 nan 8.310 nan 0.000 0.494 270 V N 5.621 125.399 119.914 -0.227 0.000 2.343 270 V HA -0.122 4.000 4.120 0.003 0.000 0.247 270 V C 2.968 179.025 176.094 -0.063 0.000 1.051 270 V CA 2.503 64.745 62.300 -0.097 0.000 1.036 270 V CB -1.317 30.393 31.823 -0.188 0.000 0.654 270 V HN 0.947 nan 8.190 nan 0.000 0.451 271 K N -0.589 119.768 120.400 -0.072 0.000 2.062 271 K HA -0.184 4.138 4.320 0.003 0.000 0.205 271 K C 1.751 178.344 176.600 -0.012 0.000 1.051 271 K CA 1.824 58.079 56.287 -0.054 0.000 0.941 271 K CB -0.531 31.938 32.500 -0.051 0.000 0.719 271 K HN 0.574 nan 8.250 nan 0.000 0.440 272 D N -0.741 119.670 120.400 0.019 0.000 2.355 272 D HA 0.074 4.716 4.640 0.003 0.000 0.206 272 D C -0.282 176.118 176.300 0.166 0.000 1.010 272 D CA 0.556 54.589 54.000 0.055 0.000 0.875 272 D CB 0.731 41.545 40.800 0.024 0.000 0.966 272 D HN 0.439 nan 8.370 nan 0.000 0.512 273 D N 0.123 120.635 120.400 0.187 0.000 3.285 273 D HA 0.113 4.755 4.640 0.003 0.000 0.273 273 D C -2.713 173.647 176.300 0.100 0.000 1.295 273 D CA -1.425 52.745 54.000 0.283 0.000 0.762 273 D CB 1.080 42.089 40.800 0.349 0.000 1.379 273 D HN -0.110 nan 8.370 nan 0.000 0.612 274 P HA 0.133 nan 4.420 nan 0.000 0.265 274 P C 0.396 177.405 177.300 -0.485 0.000 1.193 274 P CA -0.181 62.706 63.100 -0.355 0.000 0.765 274 P CB 0.745 31.974 31.700 -0.784 0.000 0.823 275 I N -0.688 119.434 120.570 -0.746 0.000 2.664 275 I HA 0.451 4.623 4.170 0.003 0.000 0.308 275 I C 0.074 176.028 176.117 -0.271 0.000 0.984 275 I CA -1.136 59.873 61.300 -0.485 0.000 1.213 275 I CB 0.349 37.889 38.000 -0.767 0.000 1.379 275 I HN -0.000 nan 8.210 nan 0.000 0.501 276 F N 3.323 123.280 119.950 0.011 0.000 2.471 276 F HA 0.228 4.759 4.527 0.006 0.000 0.353 276 F C 1.535 177.382 175.800 0.079 0.000 1.113 276 F CA -0.315 57.734 58.000 0.082 0.000 1.262 276 F CB 0.772 39.840 39.000 0.112 0.000 1.146 276 F HN 0.530 nan 8.300 nan 0.000 0.578 277 I N 0.388 121.097 120.570 0.232 0.000 2.676 277 I HA 0.122 4.294 4.170 0.003 0.000 0.259 277 I C 1.103 177.433 176.117 0.355 0.000 1.194 277 I CA 0.234 61.652 61.300 0.196 0.000 1.473 277 I CB -0.665 37.392 38.000 0.095 0.000 1.096 277 I HN 0.439 nan 8.210 nan 0.000 0.443 278 A N 4.328 127.370 122.820 0.370 0.000 2.484 278 A HA 0.366 4.688 4.320 0.003 0.000 0.268 278 A C -2.228 175.502 177.584 0.243 0.000 1.114 278 A CA -1.022 51.202 52.037 0.311 0.000 0.780 278 A CB -0.780 18.388 19.000 0.279 0.000 1.061 278 A HN 0.269 nan 8.150 nan 0.000 0.505 279 P HA 0.361 nan 4.420 nan 0.000 0.282 279 P C -0.553 176.664 177.300 -0.138 0.000 1.249 279 P CA -0.247 62.705 63.100 -0.246 0.000 0.806 279 P CB 1.425 33.025 31.700 -0.166 0.000 0.984 280 A N 3.911 126.617 122.820 -0.191 0.000 2.391 280 A HA 0.354 4.676 4.320 0.003 0.000 0.316 280 A C -0.372 177.208 177.584 -0.007 0.000 1.381 280 A CA -0.405 51.619 52.037 -0.022 0.000 0.998 280 A CB -0.778 18.262 19.000 0.067 0.000 1.147 280 A HN 0.515 nan 8.150 nan 0.000 0.545 281 L N 2.924 124.159 121.223 0.021 0.000 2.265 281 L HA 0.452 4.794 4.340 0.003 0.000 0.289 281 L C -0.291 176.622 176.870 0.073 0.000 1.033 281 L CA -0.056 54.809 54.840 0.041 0.000 0.814 281 L CB 0.874 42.971 42.059 0.063 0.000 1.203 281 L HN 0.678 nan 8.230 nan 0.000 0.423 282 D N 2.306 122.743 120.400 0.061 0.000 2.478 282 D HA 0.167 4.809 4.640 0.003 0.000 0.263 282 D C 0.746 177.079 176.300 0.054 0.000 1.153 282 D CA -0.330 53.693 54.000 0.039 0.000 1.038 282 D CB 1.487 42.290 40.800 0.005 0.000 1.120 282 D HN 0.532 nan 8.370 nan 0.000 0.564 283 K N -0.617 119.789 120.400 0.010 0.000 2.148 283 K HA -0.121 4.201 4.320 0.003 0.000 0.204 283 K C 0.275 176.867 176.600 -0.014 0.000 1.050 283 K CA 1.539 57.848 56.287 0.037 0.000 0.942 283 K CB 0.197 32.703 32.500 0.009 0.000 0.724 283 K HN 0.398 nan 8.250 nan 0.000 0.446 284 D N -0.799 119.421 120.400 -0.300 0.000 2.556 284 D HA 0.043 4.685 4.640 0.003 0.000 0.237 284 D C -0.470 174.978 176.300 -1.420 0.000 1.296 284 D CA -0.375 53.162 54.000 -0.772 0.000 0.807 284 D CB 0.172 40.760 40.800 -0.353 0.000 1.084 284 D HN 0.252 nan 8.370 nan 0.000 0.510 285 K N -1.153 118.652 120.400 -0.991 0.000 2.533 285 K HA 0.843 5.165 4.320 0.003 0.000 0.284 285 K C -1.705 174.762 176.600 -0.222 0.000 1.025 285 K CA -1.273 54.603 56.287 -0.686 0.000 0.900 285 K CB 1.895 34.158 32.500 -0.394 0.000 1.519 285 K HN -0.019 nan 8.250 nan 0.000 0.432 286 A N 1.146 123.862 122.820 -0.172 0.000 2.520 286 A HA 0.572 4.894 4.320 0.003 0.000 0.298 286 A C -1.598 175.663 177.584 -0.540 0.000 1.051 286 A CA -0.812 51.060 52.037 -0.274 0.000 0.690 286 A CB 1.052 20.041 19.000 -0.020 0.000 1.281 286 A HN 0.717 nan 8.150 nan 0.000 0.402 287 H N 0.575 119.492 119.070 -0.255 0.000 2.529 287 H HA 0.687 5.245 4.556 0.003 0.000 0.348 287 H C -1.570 173.469 175.328 -0.482 0.000 1.152 287 H CA -0.278 55.672 56.048 -0.164 0.000 1.202 287 H CB 1.553 31.310 29.762 -0.007 0.000 1.562 287 H HN 0.521 nan 8.280 nan 0.000 0.515 288 F N 0.580 120.660 119.950 0.217 0.000 2.565 288 F HA 0.317 4.847 4.527 0.004 0.000 0.313 288 F C 0.229 176.098 175.800 0.115 0.000 1.091 288 F CA -1.136 56.948 58.000 0.140 0.000 0.915 288 F CB 1.901 40.953 39.000 0.087 0.000 1.208 288 F HN 0.263 nan 8.300 nan 0.000 0.453 289 V N -0.166 119.906 119.914 0.264 0.000 2.713 289 V HA 0.882 5.004 4.120 0.003 0.000 0.307 289 V C -0.141 176.157 176.094 0.340 0.000 1.052 289 V CA -0.645 61.761 62.300 0.176 0.000 0.967 289 V CB 1.348 33.177 31.823 0.011 0.000 1.019 289 V HN 0.850 nan 8.190 nan 0.000 0.459 290 S N 2.245 118.120 115.700 0.292 0.000 2.718 290 S HA 0.487 4.959 4.470 0.003 0.000 0.300 290 S C 0.570 175.369 174.600 0.332 0.000 1.117 290 S CA -0.580 57.794 58.200 0.290 0.000 1.002 290 S CB 1.009 64.383 63.200 0.289 0.000 1.092 290 S HN 0.712 nan 8.310 nan 0.000 0.542 291 Y N -0.324 119.863 120.300 -0.189 0.000 2.298 291 Y HA -0.184 4.364 4.550 -0.003 0.000 0.287 291 Y C 1.061 176.701 175.900 -0.433 0.000 1.164 291 Y CA 1.446 59.296 58.100 -0.417 0.000 1.229 291 Y CB -0.241 37.699 38.460 -0.868 0.000 0.977 291 Y HN 0.725 nan 8.280 nan 0.000 0.538 292 Y N -1.307 119.115 120.300 0.203 0.000 2.507 292 Y HA 0.329 4.882 4.550 0.005 0.000 0.254 292 Y C 1.439 177.386 175.900 0.078 0.000 1.171 292 Y CA 0.088 58.257 58.100 0.114 0.000 1.238 292 Y CB 0.845 39.363 38.460 0.098 0.000 1.148 292 Y HN 0.073 nan 8.280 nan 0.000 0.525 293 G N 0.573 109.466 108.800 0.156 0.000 2.132 293 G HA2 -0.250 3.712 3.960 0.003 0.000 0.228 293 G HA3 -0.250 3.712 3.960 0.003 0.000 0.228 293 G C -0.314 174.592 174.900 0.009 0.000 1.000 293 G CA -0.389 44.746 45.100 0.058 0.000 0.693 293 G HN 0.273 nan 8.290 nan 0.000 0.515 294 N N -0.785 117.933 118.700 0.030 0.000 2.482 294 N HA 0.668 5.410 4.740 0.003 0.000 0.279 294 N C -0.071 175.283 175.510 -0.260 0.000 1.182 294 N CA -0.230 52.742 53.050 -0.130 0.000 0.969 294 N CB 1.995 40.446 38.487 -0.060 0.000 1.201 294 N HN 0.131 nan 8.380 nan 0.000 0.523 295 V N 1.551 121.087 119.914 -0.629 0.000 2.540 295 V HA 0.434 4.556 4.120 0.003 0.000 0.302 295 V C -1.095 174.677 176.094 -0.536 0.000 1.035 295 V CA -0.653 61.255 62.300 -0.653 0.000 0.873 295 V CB 0.883 31.861 31.823 -1.409 0.000 0.992 295 V HN 0.505 nan 8.190 nan 0.000 0.428 296 Y N 1.302 121.623 120.300 0.035 0.000 2.562 296 Y HA 0.717 5.270 4.550 0.006 0.000 0.343 296 Y C 0.428 176.531 175.900 0.339 0.000 1.025 296 Y CA -0.553 57.668 58.100 0.202 0.000 1.082 296 Y CB 2.430 41.018 38.460 0.212 0.000 1.264 296 Y HN 0.556 nan 8.280 nan 0.000 0.478 297 S N 0.943 116.939 115.700 0.494 0.000 2.538 297 S HA 0.858 5.330 4.470 0.003 0.000 0.288 297 S C -1.470 173.328 174.600 0.331 0.000 1.108 297 S CA -0.564 57.869 58.200 0.389 0.000 0.971 297 S CB 0.904 64.330 63.200 0.376 0.000 1.041 297 S HN 0.740 nan 8.310 nan 0.000 0.483 298 A N 3.224 126.211 122.820 0.278 0.000 2.340 298 A HA 0.549 4.871 4.320 0.003 0.000 0.297 298 A C -1.049 176.657 177.584 0.203 0.000 1.195 298 A CA -0.600 51.612 52.037 0.292 0.000 0.769 298 A CB 0.784 20.039 19.000 0.425 0.000 1.163 298 A HN 0.704 nan 8.150 nan 0.000 0.472 299 D N 3.129 123.608 120.400 0.132 0.000 2.373 299 D HA 0.404 5.046 4.640 0.003 0.000 0.227 299 D C -0.514 175.821 176.300 0.058 0.000 1.091 299 D CA -0.298 53.691 54.000 -0.018 0.000 0.840 299 D CB 0.532 41.324 40.800 -0.014 0.000 1.060 299 D HN 0.418 nan 8.370 nan 0.000 0.502 300 F N 1.690 121.658 119.950 0.030 0.000 2.850 300 F HA 0.215 4.744 4.527 0.005 0.000 0.306 300 F C 1.643 177.454 175.800 0.019 0.000 1.162 300 F CA -0.699 57.316 58.000 0.026 0.000 1.327 300 F CB -0.271 38.747 39.000 0.030 0.000 0.953 300 F HN 0.157 nan 8.300 nan 0.000 0.507 301 S N -0.384 115.259 115.700 -0.094 0.000 2.399 301 S HA 0.125 4.597 4.470 0.003 0.000 0.231 301 S C 1.257 175.872 174.600 0.026 0.000 1.022 301 S CA 0.537 58.705 58.200 -0.054 0.000 0.983 301 S CB -0.767 62.386 63.200 -0.079 0.000 0.803 301 S HN 0.524 nan 8.310 nan 0.000 0.480 302 G N 0.258 109.085 108.800 0.045 0.000 2.511 302 G HA2 0.425 4.387 3.960 0.003 0.000 0.316 302 G HA3 0.425 4.387 3.960 0.003 0.000 0.316 302 G C -0.198 174.745 174.900 0.072 0.000 1.210 302 G CA -0.400 44.730 45.100 0.050 0.000 0.969 302 G HN 0.065 nan 8.290 nan 0.000 0.492 303 D N 0.002 120.432 120.400 0.049 0.000 2.144 303 D HA 0.065 4.707 4.640 0.003 0.000 0.200 303 D C 1.581 177.905 176.300 0.040 0.000 0.978 303 D CA 1.490 55.514 54.000 0.040 0.000 0.833 303 D CB 0.003 40.815 40.800 0.020 0.000 0.961 303 D HN 0.639 nan 8.370 nan 0.000 0.470 304 E N 0.842 121.067 120.200 0.041 0.000 2.283 304 E HA 0.398 4.750 4.350 0.003 0.000 0.278 304 E C -0.274 176.369 176.600 0.072 0.000 1.027 304 E CA -0.478 55.948 56.400 0.043 0.000 0.843 304 E CB 1.106 30.826 29.700 0.033 0.000 1.062 304 E HN -0.085 nan 8.360 nan 0.000 0.401 305 V N 1.854 121.817 119.914 0.082 0.000 2.461 305 V HA 0.609 4.731 4.120 0.003 0.000 0.275 305 V C 0.795 176.951 176.094 0.104 0.000 1.047 305 V CA -0.134 62.241 62.300 0.124 0.000 0.955 305 V CB 0.562 32.467 31.823 0.137 0.000 0.988 305 V HN 0.954 nan 8.190 nan 0.000 0.471 306 K N 4.430 124.895 120.400 0.109 0.000 2.213 306 K HA 0.727 5.049 4.320 0.003 0.000 0.270 306 K C -0.588 176.088 176.600 0.126 0.000 1.002 306 K CA -0.391 55.953 56.287 0.096 0.000 0.868 306 K CB 1.542 34.087 32.500 0.074 0.000 1.093 306 K HN 1.018 nan 8.250 nan 0.000 0.454 307 V N -1.891 118.101 119.914 0.131 0.000 2.581 307 V HA 0.955 5.077 4.120 0.003 0.000 0.303 307 V C -0.234 175.972 176.094 0.187 0.000 1.041 307 V CA 0.009 62.415 62.300 0.176 0.000 0.907 307 V CB 1.149 33.073 31.823 0.169 0.000 0.994 307 V HN 1.065 nan 8.190 nan 0.000 0.442 308 D N 0.927 121.473 120.400 0.243 0.000 2.570 308 D HA 0.919 5.561 4.640 0.003 0.000 0.244 308 D C 0.112 176.589 176.300 0.295 0.000 1.178 308 D CA -0.145 53.996 54.000 0.234 0.000 0.881 308 D CB 1.555 42.474 40.800 0.199 0.000 1.453 308 D HN 2.348 nan 8.370 nan 0.000 0.447 309 G N 0.029 108.953 108.800 0.207 0.000 2.406 309 G HA2 0.399 4.361 3.960 0.003 0.000 0.680 309 G HA3 0.399 4.361 3.960 0.003 0.000 0.680 309 G C -3.212 171.677 174.900 -0.019 0.000 1.338 309 G CA -0.153 44.959 45.100 0.018 0.000 0.941 309 G HN 0.838 nan 8.290 nan 0.000 0.633 310 P HA 0.681 nan 4.420 nan 0.000 0.285 310 P C -0.595 176.658 177.300 -0.080 0.000 1.280 310 P CA -0.683 62.088 63.100 -0.548 0.000 0.862 310 P CB 1.016 32.380 31.700 -0.560 0.000 1.153 311 W N -0.649 120.536 121.300 -0.192 0.000 2.781 311 W HA 0.565 5.229 4.660 0.006 0.000 0.345 311 W C -1.029 175.457 176.519 -0.056 0.000 1.085 311 W CA -1.141 56.153 57.345 -0.086 0.000 1.198 311 W CB 0.875 30.303 29.460 -0.053 0.000 1.423 311 W HN 0.246 nan 8.180 nan 0.000 0.532 312 S N 1.468 117.293 115.700 0.208 0.000 2.545 312 S HA 0.268 4.740 4.470 0.003 0.000 0.275 312 S C 1.001 175.695 174.600 0.156 0.000 1.299 312 S CA -0.580 57.675 58.200 0.090 0.000 1.048 312 S CB 0.737 64.016 63.200 0.131 0.000 0.938 312 S HN 0.526 nan 8.310 nan 0.000 0.496 313 L N 4.179 125.408 121.223 0.009 0.000 2.465 313 L HA 0.128 4.470 4.340 0.003 0.000 0.224 313 L C -0.015 177.040 176.870 0.309 0.000 1.145 313 L CA 0.623 55.553 54.840 0.150 0.000 0.834 313 L CB -0.305 41.806 42.059 0.086 0.000 0.944 313 L HN 0.478 nan 8.230 nan 0.000 0.451 314 L N 0.405 121.775 121.223 0.244 0.000 2.307 314 L HA 0.308 4.650 4.340 0.003 0.000 0.284 314 L C -0.127 176.830 176.870 0.145 0.000 1.023 314 L CA -0.875 54.115 54.840 0.250 0.000 0.810 314 L CB 1.264 43.463 42.059 0.234 0.000 1.231 314 L HN 0.102 nan 8.230 nan 0.000 0.423 315 N N 0.309 119.057 118.700 0.079 0.000 2.418 315 N HA 0.103 4.845 4.740 0.003 0.000 0.283 315 N C 0.259 175.806 175.510 0.061 0.000 1.267 315 N CA -0.515 52.558 53.050 0.038 0.000 0.975 315 N CB 0.478 38.947 38.487 -0.029 0.000 1.167 315 N HN 0.408 nan 8.380 nan 0.000 0.581 316 D N -0.512 119.914 120.400 0.043 0.000 2.117 316 D HA -0.143 4.499 4.640 0.003 0.000 0.197 316 D C 1.317 177.660 176.300 0.072 0.000 0.987 316 D CA 1.469 55.502 54.000 0.054 0.000 0.829 316 D CB -0.195 40.626 40.800 0.036 0.000 0.961 316 D HN 0.700 nan 8.370 nan 0.000 0.460 317 E N 0.514 120.747 120.200 0.054 0.000 2.051 317 E HA -0.161 4.191 4.350 0.003 0.000 0.192 317 E C 1.627 178.318 176.600 0.151 0.000 0.991 317 E CA 1.077 57.523 56.400 0.076 0.000 0.799 317 E CB -0.018 29.697 29.700 0.026 0.000 0.748 317 E HN 0.273 nan 8.360 nan 0.000 0.449 318 D N 0.963 121.445 120.400 0.136 0.000 2.104 318 D HA -0.160 4.482 4.640 0.003 0.000 0.194 318 D C 1.771 178.294 176.300 0.372 0.000 0.994 318 D CA 1.198 55.368 54.000 0.284 0.000 0.830 318 D CB -0.165 40.794 40.800 0.264 0.000 0.959 318 D HN 0.125 nan 8.370 nan 0.000 0.452 319 K N 0.602 121.141 120.400 0.233 0.000 2.097 319 K HA -0.035 4.287 4.320 0.003 0.000 0.206 319 K C 2.146 178.844 176.600 0.164 0.000 1.049 319 K CA 1.063 57.462 56.287 0.187 0.000 0.933 319 K CB -0.083 32.494 32.500 0.129 0.000 0.717 319 K HN 0.033 nan 8.250 nan 0.000 0.442 320 A N 1.697 124.609 122.820 0.154 0.000 1.972 320 A HA -0.138 4.184 4.320 0.003 0.000 0.219 320 A C 1.609 179.275 177.584 0.137 0.000 1.169 320 A CA 1.330 53.441 52.037 0.123 0.000 0.635 320 A CB -0.082 18.981 19.000 0.105 0.000 0.810 320 A HN 0.142 nan 8.150 nan 0.000 0.446 321 K N -0.342 120.187 120.400 0.215 0.000 2.387 321 K HA 0.077 4.399 4.320 0.003 0.000 0.198 321 K C -0.438 176.200 176.600 0.064 0.000 1.022 321 K CA -0.066 56.327 56.287 0.177 0.000 1.128 321 K CB 0.100 32.792 32.500 0.321 0.000 0.853 321 K HN 0.453 nan 8.250 nan 0.000 0.523 322 N N 0.698 119.472 118.700 0.125 0.000 2.740 322 N HA -0.165 4.577 4.740 0.003 0.000 0.248 322 N C -1.161 174.338 175.510 -0.019 0.000 1.062 322 N CA 0.769 53.852 53.050 0.056 0.000 0.704 322 N CB -1.345 37.140 38.487 -0.003 0.000 0.968 322 N HN 0.255 nan 8.380 nan 0.000 0.547 323 W N 0.627 121.933 121.300 0.009 0.000 2.308 323 W HA 0.331 4.993 4.660 0.003 0.000 0.324 323 W C 1.157 177.546 176.519 -0.216 0.000 1.387 323 W CA -0.158 57.126 57.345 -0.101 0.000 1.250 323 W CB 0.553 30.032 29.460 0.032 0.000 1.257 323 W HN 0.060 nan 8.180 nan 0.000 0.554 324 V N 2.111 121.881 119.914 -0.239 0.000 3.130 324 V HA 0.715 4.837 4.120 0.003 0.000 0.310 324 V C -2.783 173.071 176.094 -0.401 0.000 1.158 324 V CA -3.531 58.609 62.300 -0.267 0.000 1.029 324 V CB 1.865 33.552 31.823 -0.226 0.000 1.057 324 V HN 0.224 nan 8.190 nan 0.000 0.436 325 P HA 0.625 nan 4.420 nan 0.000 0.274 325 P C -0.198 177.048 177.300 -0.090 0.000 1.237 325 P CA 0.262 63.218 63.100 -0.240 0.000 0.793 325 P CB 1.060 32.572 31.700 -0.314 0.000 0.977 326 G N -0.675 108.104 108.800 -0.035 0.000 2.755 326 G HA2 0.640 4.602 3.960 0.003 0.000 0.297 326 G HA3 0.640 4.602 3.960 0.003 0.000 0.297 326 G C -0.903 173.986 174.900 -0.019 0.000 1.441 326 G CA -0.171 44.983 45.100 0.089 0.000 0.964 326 G HN 0.794 nan 8.290 nan 0.000 0.540 327 G N -0.397 108.351 108.800 -0.086 0.000 2.320 327 G HA2 0.363 4.325 3.960 0.003 0.000 0.274 327 G HA3 0.363 4.325 3.960 0.003 0.000 0.274 327 G C -0.585 174.207 174.900 -0.181 0.000 1.324 327 G CA 0.063 45.133 45.100 -0.050 0.000 0.957 327 G HN 0.705 nan 8.290 nan 0.000 0.481 328 Y N -0.055 120.338 120.300 0.155 0.000 3.052 328 Y HA 0.386 4.933 4.550 -0.005 0.000 0.176 328 Y C 1.635 177.683 175.900 0.246 0.000 0.916 328 Y CA 0.203 58.396 58.100 0.154 0.000 1.720 328 Y CB 0.259 38.618 38.460 -0.169 0.000 1.299 328 Y HN 0.311 nan 8.280 nan 0.000 0.428 329 N N 3.018 121.906 118.700 0.313 0.000 3.050 329 N HA 0.104 4.846 4.740 0.003 0.000 0.289 329 N C 0.617 176.238 175.510 0.185 0.000 1.209 329 N CA 0.229 53.432 53.050 0.255 0.000 1.154 329 N CB 0.124 38.722 38.487 0.185 0.000 1.444 329 N HN 0.493 nan 8.380 nan 0.000 0.529 330 L N -0.956 120.339 121.223 0.119 0.000 2.607 330 L HA 0.279 4.621 4.340 0.003 0.000 0.228 330 L C 0.336 177.028 176.870 -0.295 0.000 1.123 330 L CA 0.005 54.846 54.840 0.001 0.000 0.890 330 L CB 0.217 42.242 42.059 -0.058 0.000 1.103 330 L HN -0.076 nan 8.230 nan 0.000 0.468 331 V N -2.534 117.280 119.914 -0.167 0.000 3.102 331 V HA 1.049 5.171 4.120 0.003 0.000 0.312 331 V C -0.094 175.957 176.094 -0.071 0.000 1.135 331 V CA 0.058 62.265 62.300 -0.154 0.000 1.022 331 V CB 1.206 32.980 31.823 -0.083 0.000 1.056 331 V HN 0.123 nan 8.190 nan 0.000 0.436 332 G N 0.531 109.329 108.800 -0.004 0.000 2.677 332 G HA2 0.664 4.626 3.960 0.003 0.000 0.291 332 G HA3 0.664 4.626 3.960 0.003 0.000 0.291 332 G C -2.356 172.651 174.900 0.178 0.000 1.435 332 G CA -0.735 44.401 45.100 0.061 0.000 0.826 332 G HN 1.210 nan 8.290 nan 0.000 0.491 333 L N 0.817 122.141 121.223 0.168 0.000 2.409 333 L HA 0.538 4.880 4.340 0.003 0.000 0.272 333 L C -0.512 176.494 176.870 0.226 0.000 0.980 333 L CA -0.834 54.135 54.840 0.216 0.000 0.826 333 L CB 1.883 44.038 42.059 0.159 0.000 1.268 333 L HN 0.725 nan 8.230 nan 0.000 0.407 334 H N 5.056 124.256 119.070 0.216 0.000 2.761 334 H HA 0.290 4.848 4.556 0.003 0.000 0.284 334 H C 0.473 175.858 175.328 0.095 0.000 1.105 334 H CA -0.022 56.114 56.048 0.147 0.000 1.352 334 H CB 0.945 30.847 29.762 0.234 0.000 1.423 334 H HN 0.748 nan 8.280 nan 0.000 0.464 335 R N 3.019 123.402 120.500 -0.194 0.000 2.075 335 R HA -0.088 4.254 4.340 0.003 0.000 0.232 335 R C 2.267 178.497 176.300 -0.117 0.000 1.126 335 R CA 1.286 57.326 56.100 -0.100 0.000 0.963 335 R CB 0.008 30.256 30.300 -0.086 0.000 0.858 335 R HN 0.615 nan 8.270 nan 0.000 0.435 336 A N 0.988 123.646 122.820 -0.270 0.000 1.940 336 A HA -0.199 4.123 4.320 0.003 0.000 0.219 336 A C 2.172 179.772 177.584 0.026 0.000 1.176 336 A CA 2.153 54.117 52.037 -0.123 0.000 0.631 336 A CB -0.403 18.510 19.000 -0.144 0.000 0.814 336 A HN 0.455 nan 8.150 nan 0.000 0.446 337 S N -2.837 112.964 115.700 0.168 0.000 2.492 337 S HA 0.393 4.865 4.470 0.003 0.000 0.218 337 S C 1.478 176.145 174.600 0.112 0.000 1.016 337 S CA 1.149 59.468 58.200 0.198 0.000 0.916 337 S CB -0.068 63.316 63.200 0.308 0.000 0.791 337 S HN 1.962 nan 8.310 nan 0.000 0.513 338 G N 1.707 110.575 108.800 0.113 0.000 2.148 338 G HA2 -0.265 3.697 3.960 0.003 0.000 0.254 338 G HA3 -0.265 3.697 3.960 0.003 0.000 0.254 338 G C 0.024 174.946 174.900 0.036 0.000 0.981 338 G CA -0.029 45.109 45.100 0.063 0.000 0.670 338 G HN 0.574 nan 8.290 nan 0.000 0.528 339 R N -0.232 120.315 120.500 0.077 0.000 2.347 339 R HA 0.488 4.830 4.340 0.003 0.000 0.304 339 R C 0.521 176.775 176.300 -0.078 0.000 1.072 339 R CA -0.078 55.981 56.100 -0.068 0.000 0.980 339 R CB 0.729 30.951 30.300 -0.129 0.000 0.986 339 R HN 0.425 nan 8.270 nan 0.000 0.448 340 M N 3.613 123.101 119.600 -0.187 0.000 2.268 340 M HA 0.309 4.791 4.480 0.003 0.000 0.344 340 M C -1.529 174.592 176.300 -0.298 0.000 1.106 340 M CA -0.617 54.620 55.300 -0.104 0.000 1.010 340 M CB 0.953 33.524 32.600 -0.048 0.000 1.649 340 M HN 0.430 nan 8.290 nan 0.000 0.443 341 Y N 3.458 123.724 120.300 -0.057 0.000 2.360 341 Y HA 0.667 5.218 4.550 0.003 0.000 0.337 341 Y C -0.560 175.216 175.900 -0.206 0.000 1.039 341 Y CA -0.753 57.278 58.100 -0.115 0.000 1.109 341 Y CB 1.708 40.076 38.460 -0.154 0.000 1.201 341 Y HN 0.380 nan 8.280 nan 0.000 0.458 342 V N 3.977 123.830 119.914 -0.102 0.000 2.733 342 V HA 0.329 4.451 4.120 0.003 0.000 0.306 342 V C -0.780 175.210 176.094 -0.174 0.000 1.084 342 V CA -1.511 60.668 62.300 -0.203 0.000 0.905 342 V CB 1.639 33.373 31.823 -0.149 0.000 1.010 342 V HN 0.588 nan 8.190 nan 0.000 0.424 343 F N 5.055 124.944 119.950 -0.102 0.000 2.456 343 F HA 0.551 5.079 4.527 0.001 0.000 0.358 343 F C 0.508 176.202 175.800 -0.177 0.000 1.095 343 F CA -0.059 57.884 58.000 -0.096 0.000 1.216 343 F CB 0.889 39.855 39.000 -0.056 0.000 1.125 343 F HN 0.233 nan 8.300 nan 0.000 0.549 344 M N 4.399 124.020 119.600 0.035 0.000 2.518 344 M HA 0.357 4.839 4.480 0.003 0.000 0.300 344 M C -0.590 175.824 176.300 0.189 0.000 1.175 344 M CA -0.631 54.589 55.300 -0.132 0.000 0.890 344 M CB 2.415 34.529 32.600 -0.810 0.000 1.710 344 M HN 0.629 nan 8.290 nan 0.000 0.453 345 H N -0.024 119.057 119.070 0.018 0.000 2.961 345 H HA 0.693 5.250 4.556 0.003 0.000 0.371 345 H C -3.260 171.689 175.328 -0.632 0.000 1.190 345 H CA -1.857 54.063 56.048 -0.212 0.000 1.138 345 H CB 1.741 31.449 29.762 -0.090 0.000 1.816 345 H HN 0.280 nan 8.280 nan 0.000 0.551 346 P HA 0.061 nan 4.420 nan 0.000 0.277 346 P C -0.479 176.569 177.300 -0.420 0.000 1.271 346 P CA -0.098 62.307 63.100 -1.159 0.000 0.795 346 P CB 0.705 31.709 31.700 -1.161 0.000 1.101 347 D N -2.453 117.762 120.400 -0.308 0.000 2.723 347 D HA -0.130 4.512 4.640 0.003 0.000 0.236 347 D C 0.729 176.985 176.300 -0.074 0.000 1.138 347 D CA 1.290 55.218 54.000 -0.122 0.000 0.676 347 D CB -1.954 38.806 40.800 -0.065 0.000 1.069 347 D HN 0.633 nan 8.370 nan 0.000 0.430 348 G N 0.420 109.147 108.800 -0.122 0.000 2.441 348 G HA2 0.374 4.336 3.960 0.003 0.000 0.243 348 G HA3 0.374 4.336 3.960 0.003 0.000 0.243 348 G C 0.500 175.379 174.900 -0.034 0.000 1.281 348 G CA 0.234 45.273 45.100 -0.101 0.000 0.854 348 G HN 0.444 nan 8.290 nan 0.000 0.560 349 K N -0.048 120.326 120.400 -0.042 0.000 2.580 349 K HA 0.459 4.781 4.320 0.003 0.000 0.288 349 K C -1.039 175.565 176.600 0.007 0.000 1.041 349 K CA -1.026 55.268 56.287 0.013 0.000 0.855 349 K CB 0.823 33.327 32.500 0.005 0.000 1.543 349 K HN 0.319 nan 8.250 nan 0.000 0.388 350 E N 0.181 120.416 120.200 0.058 0.000 2.493 350 E HA 0.237 4.589 4.350 0.003 0.000 0.255 350 E C 0.693 177.312 176.600 0.032 0.000 0.999 350 E CA 2.142 58.587 56.400 0.076 0.000 0.934 350 E CB -0.225 29.526 29.700 0.085 0.000 0.940 350 E HN 0.843 nan 8.360 nan 0.000 0.473 351 G N 3.026 111.868 108.800 0.069 0.000 2.184 351 G HA2 -0.261 3.701 3.960 0.003 0.000 0.206 351 G HA3 -0.261 3.701 3.960 0.003 0.000 0.206 351 G C 0.707 175.430 174.900 -0.294 0.000 0.995 351 G CA 0.437 45.530 45.100 -0.011 0.000 0.651 351 G HN 0.885 nan 8.290 nan 0.000 0.511 352 T N -1.575 112.723 114.554 -0.426 0.000 3.134 352 T HA 0.250 4.602 4.350 0.003 0.000 0.260 352 T C 1.740 176.121 174.700 -0.533 0.000 1.027 352 T CA 0.841 62.309 62.100 -1.053 0.000 0.913 352 T CB -0.494 67.676 68.868 -1.162 0.000 1.046 352 T HN 0.704 nan 8.240 nan 0.000 0.553 353 H N 1.186 120.046 119.070 -0.350 0.000 2.546 353 H HA 0.224 4.778 4.556 -0.003 0.000 0.277 353 H C 0.932 176.217 175.328 -0.072 0.000 1.004 353 H CA 0.470 56.361 56.048 -0.262 0.000 1.231 353 H CB -0.088 29.098 29.762 -0.959 0.000 1.382 353 H HN 0.407 nan 8.280 nan 0.000 0.580 354 K N 0.242 120.419 120.400 -0.371 0.000 2.414 354 K HA 0.155 4.477 4.320 0.003 0.000 0.204 354 K C -0.589 175.977 176.600 -0.057 0.000 1.026 354 K CA -0.547 55.551 56.287 -0.314 0.000 1.108 354 K CB 0.519 32.744 32.500 -0.458 0.000 0.855 354 K HN -0.071 nan 8.250 nan 0.000 0.517 355 F N 2.603 122.328 119.950 -0.374 0.000 2.563 355 F HA 0.091 4.618 4.527 0.000 0.000 0.363 355 F C -1.713 173.885 175.800 -0.336 0.000 1.123 355 F CA -2.715 55.017 58.000 -0.446 0.000 1.307 355 F CB -0.215 38.262 39.000 -0.871 0.000 1.115 355 F HN -0.071 nan 8.300 nan 0.000 0.592 356 P HA 0.094 nan 4.420 nan 0.000 0.268 356 P C -1.044 176.178 177.300 -0.129 0.000 1.208 356 P CA -0.273 62.726 63.100 -0.168 0.000 0.777 356 P CB 0.381 31.968 31.700 -0.188 0.000 0.875 357 A N 2.439 125.145 122.820 -0.190 0.000 2.484 357 A HA 0.371 4.693 4.320 0.003 0.000 0.268 357 A C 1.548 179.148 177.584 0.026 0.000 1.114 357 A CA 0.402 52.401 52.037 -0.065 0.000 0.780 357 A CB -0.529 18.336 19.000 -0.225 0.000 1.061 357 A HN 0.589 nan 8.150 nan 0.000 0.505 358 A N 2.835 125.739 122.820 0.140 0.000 1.898 358 A HA 0.094 4.416 4.320 0.003 0.000 0.216 358 A C 0.893 178.651 177.584 0.291 0.000 1.181 358 A CA 1.373 53.527 52.037 0.195 0.000 0.620 358 A CB -0.067 19.056 19.000 0.205 0.000 0.819 358 A HN 0.829 nan 8.150 nan 0.000 0.442 359 E N -1.758 118.666 120.200 0.373 0.000 2.429 359 E HA 0.594 4.946 4.350 0.003 0.000 0.276 359 E C -1.558 175.238 176.600 0.327 0.000 0.953 359 E CA -0.723 55.899 56.400 0.369 0.000 0.787 359 E CB 1.937 31.939 29.700 0.504 0.000 1.307 359 E HN 0.269 nan 8.360 nan 0.000 0.458 360 I N 1.506 122.275 120.570 0.331 0.000 2.354 360 I HA 0.319 4.491 4.170 0.003 0.000 0.292 360 I C -0.841 175.511 176.117 0.390 0.000 0.989 360 I CA -0.714 60.771 61.300 0.309 0.000 1.188 360 I CB 0.607 38.735 38.000 0.213 0.000 1.342 360 I HN 0.240 nan 8.210 nan 0.000 0.457 361 W N 5.512 126.806 121.300 -0.010 0.000 2.496 361 W HA 0.533 5.197 4.660 0.007 0.000 0.327 361 W C -0.519 175.906 176.519 -0.157 0.000 1.086 361 W CA -1.017 56.272 57.345 -0.093 0.000 1.222 361 W CB 1.154 30.547 29.460 -0.112 0.000 1.304 361 W HN 0.009 nan 8.180 nan 0.000 0.547 362 V N 5.746 125.646 119.914 -0.024 0.000 2.378 362 V HA 0.393 4.515 4.120 0.003 0.000 0.288 362 V C 0.017 175.984 176.094 -0.213 0.000 1.016 362 V CA -0.909 61.206 62.300 -0.308 0.000 0.840 362 V CB 0.885 32.491 31.823 -0.361 0.000 0.994 362 V HN 0.336 nan 8.190 nan 0.000 0.431 363 M N 3.280 122.761 119.600 -0.198 0.000 2.336 363 M HA 0.453 4.935 4.480 0.003 0.000 0.342 363 M C -0.391 175.851 176.300 -0.097 0.000 1.128 363 M CA -0.618 54.647 55.300 -0.058 0.000 1.016 363 M CB 1.544 34.209 32.600 0.108 0.000 1.665 363 M HN 0.558 nan 8.290 nan 0.000 0.445 364 D N 2.366 122.715 120.400 -0.086 0.000 2.339 364 D HA 0.125 4.767 4.640 0.003 0.000 0.241 364 D C 0.872 177.094 176.300 -0.131 0.000 1.183 364 D CA 0.137 54.074 54.000 -0.105 0.000 0.859 364 D CB 1.196 41.928 40.800 -0.114 0.000 1.067 364 D HN 0.748 nan 8.370 nan 0.000 0.484 365 T N 0.712 115.196 114.554 -0.117 0.000 3.085 365 T HA -0.029 4.323 4.350 0.003 0.000 0.263 365 T C 1.832 176.387 174.700 -0.242 0.000 1.127 365 T CA 1.235 63.236 62.100 -0.165 0.000 1.103 365 T CB 0.089 68.823 68.868 -0.224 0.000 0.921 365 T HN 0.374 nan 8.240 nan 0.000 0.510 366 K N 2.030 122.321 120.400 -0.183 0.000 2.029 366 K HA 0.051 4.373 4.320 0.003 0.000 0.205 366 K C 2.573 179.034 176.600 -0.233 0.000 1.042 366 K CA 1.693 57.878 56.287 -0.170 0.000 0.949 366 K CB -1.654 30.784 32.500 -0.104 0.000 0.740 366 K HN 0.667 nan 8.250 nan 0.000 0.442 367 T N -1.697 112.725 114.554 -0.220 0.000 3.085 367 T HA 0.071 4.423 4.350 0.003 0.000 0.263 367 T C 0.724 175.223 174.700 -0.335 0.000 1.127 367 T CA 0.885 62.849 62.100 -0.226 0.000 1.103 367 T CB -0.375 68.398 68.868 -0.159 0.000 0.921 367 T HN 0.555 nan 8.240 nan 0.000 0.510 368 K N 0.715 120.813 120.400 -0.504 0.000 3.129 368 K HA -0.131 4.191 4.320 0.003 0.000 0.273 368 K C -0.621 175.775 176.600 -0.341 0.000 1.123 368 K CA 0.488 56.256 56.287 -0.864 0.000 0.800 368 K CB -1.140 30.620 32.500 -1.233 0.000 1.238 368 K HN 0.499 nan 8.250 nan 0.000 0.492 369 Q N 0.426 120.120 119.800 -0.177 0.000 2.413 369 Q HA 0.329 4.671 4.340 0.003 0.000 0.276 369 Q C -0.361 175.604 176.000 -0.057 0.000 1.099 369 Q CA -0.843 54.912 55.803 -0.080 0.000 0.814 369 Q CB 1.886 30.559 28.738 -0.107 0.000 1.379 369 Q HN 0.212 nan 8.270 nan 0.000 0.436 370 R N 0.900 121.354 120.500 -0.076 0.000 2.401 370 R HA 0.149 4.491 4.340 0.003 0.000 0.299 370 R C 0.885 177.084 176.300 -0.169 0.000 1.064 370 R CA 0.144 56.158 56.100 -0.144 0.000 1.000 370 R CB 0.384 30.502 30.300 -0.304 0.000 0.973 370 R HN 0.544 nan 8.270 nan 0.000 0.438 371 V N 0.940 120.759 119.914 -0.157 0.000 3.661 371 V HA 0.518 4.640 4.120 0.003 0.000 0.271 371 V C 0.205 176.212 176.094 -0.146 0.000 1.315 371 V CA 0.664 62.878 62.300 -0.143 0.000 1.072 371 V CB 0.156 31.908 31.823 -0.119 0.000 0.830 371 V HN 0.702 nan 8.190 nan 0.000 0.443 372 A N 1.202 123.919 122.820 -0.171 0.000 2.608 372 A HA 0.866 5.188 4.320 0.003 0.000 0.292 372 A C -0.786 176.693 177.584 -0.175 0.000 1.066 372 A CA -0.822 51.127 52.037 -0.147 0.000 0.676 372 A CB 1.434 20.386 19.000 -0.081 0.000 1.277 372 A HN 0.666 nan 8.150 nan 0.000 0.413 373 R N 0.748 121.158 120.500 -0.150 0.000 2.564 373 R HA 0.803 5.145 4.340 0.003 0.000 0.284 373 R C -1.219 175.089 176.300 0.014 0.000 1.031 373 R CA -0.534 55.510 56.100 -0.094 0.000 0.904 373 R CB 1.204 31.305 30.300 -0.333 0.000 1.199 373 R HN 1.228 nan 8.270 nan 0.000 0.443 374 I N -1.913 118.721 120.570 0.107 0.000 3.074 374 I HA 0.623 4.795 4.170 0.003 0.000 0.310 374 I C -2.799 173.422 176.117 0.173 0.000 1.153 374 I CA -3.360 58.013 61.300 0.121 0.000 0.993 374 I CB 2.581 40.648 38.000 0.113 0.000 1.237 374 I HN 0.333 nan 8.210 nan 0.000 0.443 375 P HA 0.089 nan 4.420 nan 0.000 0.264 375 P C 0.663 178.075 177.300 0.187 0.000 1.183 375 P CA 0.246 63.453 63.100 0.177 0.000 0.763 375 P CB 0.742 32.531 31.700 0.148 0.000 0.807 376 G N 3.119 112.020 108.800 0.169 0.000 2.623 376 G HA2 -0.129 3.833 3.960 0.003 0.000 0.214 376 G HA3 -0.129 3.833 3.960 0.003 0.000 0.214 376 G C 0.439 175.374 174.900 0.059 0.000 1.138 376 G CA -0.223 44.952 45.100 0.125 0.000 0.794 376 G HN 0.535 nan 8.290 nan 0.000 0.535 377 R N 0.208 120.751 120.500 0.072 0.000 3.627 377 R HA -0.164 4.178 4.340 0.003 0.000 0.281 377 R C -0.165 176.114 176.300 -0.036 0.000 1.140 377 R CA 0.611 56.733 56.100 0.037 0.000 0.761 377 R CB -1.960 28.389 30.300 0.081 0.000 1.181 377 R HN 0.397 nan 8.270 nan 0.000 0.472 378 D N -2.852 117.506 120.400 -0.070 0.000 2.911 378 D HA -0.210 4.432 4.640 0.003 0.000 0.227 378 D C 0.331 176.505 176.300 -0.210 0.000 1.164 378 D CA 1.627 55.550 54.000 -0.129 0.000 0.782 378 D CB -1.066 39.672 40.800 -0.104 0.000 1.094 378 D HN 0.682 nan 8.370 nan 0.000 0.425 379 A N -0.316 122.309 122.820 -0.326 0.000 2.386 379 A HA 0.490 4.812 4.320 0.003 0.000 0.248 379 A C 1.353 178.481 177.584 -0.759 0.000 1.082 379 A CA 0.000 51.726 52.037 -0.519 0.000 0.789 379 A CB 0.538 19.162 19.000 -0.627 0.000 1.025 379 A HN 0.268 nan 8.150 nan 0.000 0.490 380 L N 0.353 121.310 121.223 -0.444 0.000 2.730 380 L HA 0.202 4.544 4.340 0.003 0.000 0.236 380 L C 0.467 177.460 176.870 0.204 0.000 1.061 380 L CA 0.408 55.171 54.840 -0.127 0.000 0.898 380 L CB 0.482 42.571 42.059 0.051 0.000 1.270 380 L HN 0.620 nan 8.230 nan 0.000 0.500 381 S N 0.286 116.145 115.700 0.266 0.000 2.569 381 S HA 0.799 5.271 4.470 0.003 0.000 0.280 381 S C -0.684 174.183 174.600 0.445 0.000 1.111 381 S CA -0.628 57.808 58.200 0.392 0.000 0.887 381 S CB 2.503 65.797 63.200 0.158 0.000 1.095 381 S HN 0.170 nan 8.310 nan 0.000 0.476 382 M N 0.017 119.783 119.600 0.278 0.000 2.716 382 M HA 0.864 5.346 4.480 0.003 0.000 0.278 382 M C -0.959 175.391 176.300 0.083 0.000 1.281 382 M CA -0.556 54.839 55.300 0.157 0.000 0.814 382 M CB 2.068 34.652 32.600 -0.026 0.000 1.719 382 M HN 0.513 nan 8.290 nan 0.000 0.457 383 T N 0.517 115.116 114.554 0.076 0.000 2.840 383 T HA 0.691 5.043 4.350 0.003 0.000 0.317 383 T C -1.924 172.864 174.700 0.145 0.000 1.401 383 T CA -0.661 61.502 62.100 0.104 0.000 1.028 383 T CB 1.649 70.595 68.868 0.131 0.000 1.317 383 T HN 0.621 nan 8.240 nan 0.000 0.495 384 I N 2.835 123.480 120.570 0.124 0.000 2.530 384 I HA 0.452 4.624 4.170 0.003 0.000 0.297 384 I C -0.379 175.738 176.117 0.000 0.000 1.011 384 I CA -0.705 60.626 61.300 0.051 0.000 1.107 384 I CB 1.731 39.727 38.000 -0.006 0.000 1.285 384 I HN 0.769 nan 8.210 nan 0.000 0.436 385 D N 3.998 124.262 120.400 -0.227 0.000 2.414 385 D HA 0.253 4.895 4.640 0.003 0.000 0.232 385 D C 0.851 177.008 176.300 -0.240 0.000 1.070 385 D CA -0.330 53.396 54.000 -0.456 0.000 0.839 385 D CB 1.302 41.370 40.800 -1.221 0.000 1.079 385 D HN 0.275 nan 8.370 nan 0.000 0.521 386 Q N 2.260 121.968 119.800 -0.154 0.000 2.167 386 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 386 Q C 1.267 177.204 176.000 -0.104 0.000 0.970 386 Q CA 1.197 56.926 55.803 -0.123 0.000 0.855 386 Q CB 0.037 28.703 28.738 -0.121 0.000 0.911 386 Q HN 0.597 nan 8.270 nan 0.000 0.438 387 Q N 0.000 119.728 119.800 -0.121 0.000 2.187 387 Q HA 0.004 4.346 4.340 0.003 0.000 0.199 387 Q C 1.205 177.163 176.000 -0.070 0.000 0.957 387 Q CA 0.956 56.710 55.803 -0.081 0.000 0.857 387 Q CB 0.291 28.987 28.738 -0.069 0.000 0.929 387 Q HN 0.059 nan 8.270 nan 0.000 0.453 388 R N 0.211 120.635 120.500 -0.127 0.000 2.472 388 R HA 0.226 4.568 4.340 0.003 0.000 0.279 388 R C -0.737 175.527 176.300 -0.059 0.000 0.953 388 R CA -0.078 55.972 56.100 -0.084 0.000 1.088 388 R CB 0.331 30.569 30.300 -0.104 0.000 1.197 388 R HN 0.126 nan 8.270 nan 0.000 0.536 389 N N 1.050 119.728 118.700 -0.038 0.000 2.671 389 N HA -0.207 4.535 4.740 0.003 0.000 0.261 389 N C -1.079 174.409 175.510 -0.035 0.000 1.053 389 N CA 0.947 54.023 53.050 0.043 0.000 0.732 389 N CB -1.073 37.470 38.487 0.093 0.000 0.887 389 N HN 0.236 nan 8.380 nan 0.000 0.546 390 L N -0.189 120.969 121.223 -0.110 0.000 2.333 390 L HA 0.683 5.025 4.340 0.003 0.000 0.263 390 L C 0.179 177.025 176.870 -0.039 0.000 1.014 390 L CA -0.719 54.076 54.840 -0.075 0.000 0.820 390 L CB 2.293 44.274 42.059 -0.131 0.000 1.352 390 L HN 0.170 nan 8.230 nan 0.000 0.421 391 M N 2.674 122.303 119.600 0.049 0.000 2.327 391 M HA 0.559 5.041 4.480 0.003 0.000 0.298 391 M C -2.008 174.417 176.300 0.208 0.000 1.065 391 M CA -0.460 54.868 55.300 0.047 0.000 0.916 391 M CB 1.923 34.404 32.600 -0.198 0.000 1.630 391 M HN 0.457 nan 8.290 nan 0.000 0.442 392 L N 3.921 125.254 121.223 0.184 0.000 2.322 392 L HA 0.698 5.040 4.340 0.003 0.000 0.279 392 L C -0.351 176.624 176.870 0.175 0.000 1.036 392 L CA -0.576 54.339 54.840 0.125 0.000 0.807 392 L CB 2.054 44.065 42.059 -0.081 0.000 1.226 392 L HN 0.737 nan 8.230 nan 0.000 0.433 393 T N 2.708 117.405 114.554 0.238 0.000 2.916 393 T HA 0.731 5.083 4.350 0.003 0.000 0.292 393 T C -1.241 173.540 174.700 0.137 0.000 1.064 393 T CA -0.571 61.694 62.100 0.276 0.000 1.011 393 T CB 2.438 71.558 68.868 0.419 0.000 1.152 393 T HN 0.317 nan 8.240 nan 0.000 0.510 394 L N 2.281 123.560 121.223 0.093 0.000 2.505 394 L HA 0.525 4.867 4.340 0.003 0.000 0.266 394 L C -0.655 176.186 176.870 -0.047 0.000 0.954 394 L CA -0.481 54.364 54.840 0.008 0.000 0.852 394 L CB 1.815 43.877 42.059 0.005 0.000 1.282 394 L HN 0.691 nan 8.230 nan 0.000 0.403 395 D N 2.024 122.382 120.400 -0.069 0.000 2.363 395 D HA 0.395 5.037 4.640 0.003 0.000 0.214 395 D C 1.110 177.352 176.300 -0.096 0.000 1.093 395 D CA 0.567 54.508 54.000 -0.099 0.000 0.837 395 D CB 0.789 41.534 40.800 -0.092 0.000 0.948 395 D HN 0.933 nan 8.370 nan 0.000 0.507 396 G N -0.850 107.896 108.800 -0.091 0.000 2.391 396 G HA2 -0.163 3.799 3.960 0.003 0.000 0.204 396 G HA3 -0.163 3.799 3.960 0.003 0.000 0.204 396 G C 1.070 175.927 174.900 -0.072 0.000 1.012 396 G CA 0.058 45.097 45.100 -0.101 0.000 0.651 396 G HN 0.753 nan 8.290 nan 0.000 0.494 397 G N -0.319 108.446 108.800 -0.059 0.000 2.599 397 G HA2 0.343 4.305 3.960 0.003 0.000 0.196 397 G HA3 0.343 4.305 3.960 0.003 0.000 0.196 397 G C 0.116 174.987 174.900 -0.048 0.000 1.148 397 G CA 0.571 45.648 45.100 -0.038 0.000 0.809 397 G HN 0.451 nan 8.290 nan 0.000 0.764 398 N N 0.466 119.128 118.700 -0.062 0.000 2.269 398 N HA 0.549 5.291 4.740 0.003 0.000 0.304 398 N C -1.372 174.090 175.510 -0.080 0.000 1.072 398 N CA -0.244 52.759 53.050 -0.079 0.000 0.802 398 N CB 3.071 41.519 38.487 -0.065 0.000 1.348 398 N HN -0.137 nan 8.380 nan 0.000 0.484 399 V N 2.230 122.077 119.914 -0.112 0.000 2.417 399 V HA 0.340 4.462 4.120 0.003 0.000 0.291 399 V C -0.221 175.825 176.094 -0.079 0.000 1.024 399 V CA -0.853 61.391 62.300 -0.094 0.000 0.861 399 V CB 1.335 33.071 31.823 -0.146 0.000 0.985 399 V HN 0.551 nan 8.190 nan 0.000 0.436 400 N N 3.338 122.021 118.700 -0.028 0.000 2.421 400 N HA 0.507 5.249 4.740 0.003 0.000 0.285 400 N C -0.910 174.560 175.510 -0.066 0.000 1.027 400 N CA -0.355 52.649 53.050 -0.076 0.000 0.918 400 N CB 2.535 41.011 38.487 -0.018 0.000 1.152 400 N HN 0.361 nan 8.380 nan 0.000 0.485 401 V N 3.209 123.025 119.914 -0.164 0.000 2.347 401 V HA 0.347 4.469 4.120 0.003 0.000 0.280 401 V C -0.886 175.104 176.094 -0.174 0.000 1.021 401 V CA -0.593 61.673 62.300 -0.056 0.000 0.847 401 V CB -0.113 31.735 31.823 0.042 0.000 0.990 401 V HN 0.502 nan 8.190 nan 0.000 0.444 402 Y N 1.742 122.068 120.300 0.043 0.000 2.393 402 Y HA 0.457 5.009 4.550 0.003 0.000 0.341 402 Y C 0.244 176.151 175.900 0.012 0.000 0.988 402 Y CA -0.981 57.136 58.100 0.029 0.000 1.078 402 Y CB 1.529 39.998 38.460 0.016 0.000 1.203 402 Y HN 0.632 nan 8.280 nan 0.000 0.453 403 D N 3.908 124.408 120.400 0.166 0.000 2.325 403 D HA 0.139 4.782 4.640 0.003 0.000 0.251 403 D C 0.192 176.535 176.300 0.072 0.000 1.196 403 D CA -0.063 53.993 54.000 0.094 0.000 0.866 403 D CB 0.527 41.373 40.800 0.076 0.000 1.101 403 D HN 0.591 nan 8.370 nan 0.000 0.476 404 I N 0.992 121.560 120.570 -0.003 0.000 3.762 404 I HA 0.194 4.366 4.170 0.003 0.000 0.333 404 I C 0.944 176.976 176.117 -0.142 0.000 1.566 404 I CA -0.468 60.796 61.300 -0.061 0.000 1.129 404 I CB 0.198 38.088 38.000 -0.183 0.000 1.218 404 I HN 0.192 nan 8.210 nan 0.000 0.456 405 S N -0.530 115.128 115.700 -0.071 0.000 2.515 405 S HA 0.117 4.589 4.470 0.003 0.000 0.231 405 S C 0.792 175.360 174.600 -0.053 0.000 0.987 405 S CA 0.250 58.413 58.200 -0.061 0.000 0.936 405 S CB -0.253 62.948 63.200 0.001 0.000 0.766 405 S HN 0.600 nan 8.310 nan 0.000 0.528 406 Q N 0.076 119.853 119.800 -0.038 0.000 2.458 406 Q HA 0.431 4.773 4.340 0.003 0.000 0.282 406 Q C -2.348 173.640 176.000 -0.021 0.000 1.106 406 Q CA -2.282 53.507 55.803 -0.024 0.000 0.814 406 Q CB 0.936 29.673 28.738 -0.003 0.000 1.425 406 Q HN -0.046 nan 8.270 nan 0.000 0.437 407 P HA -0.175 nan 4.420 nan 0.000 0.216 407 P C -0.159 177.137 177.300 -0.007 0.000 1.157 407 P CA 1.393 64.473 63.100 -0.034 0.000 0.880 407 P CB 0.363 32.033 31.700 -0.048 0.000 0.791 408 E N 0.118 120.321 120.200 0.005 0.000 2.152 408 E HA 0.170 4.522 4.350 0.003 0.000 0.285 408 E C -2.231 174.409 176.600 0.068 0.000 1.043 408 E CA -2.630 53.787 56.400 0.029 0.000 0.839 408 E CB 0.417 30.128 29.700 0.018 0.000 1.069 408 E HN 0.047 nan 8.360 nan 0.000 0.399 409 P HA 0.054 nan 4.420 nan 0.000 0.269 409 P C -1.260 176.161 177.300 0.203 0.000 1.209 409 P CA 0.117 63.300 63.100 0.138 0.000 0.776 409 P CB 0.553 32.288 31.700 0.057 0.000 0.876 410 K N 1.685 122.227 120.400 0.237 0.000 2.376 410 K HA 0.407 4.729 4.320 0.003 0.000 0.257 410 K C -0.806 175.907 176.600 0.189 0.000 0.939 410 K CA -1.054 55.349 56.287 0.194 0.000 0.809 410 K CB 1.526 34.088 32.500 0.103 0.000 1.121 410 K HN 0.272 nan 8.250 nan 0.000 0.425 411 L N 4.881 126.151 121.223 0.078 0.000 2.361 411 L HA 0.109 4.451 4.340 0.003 0.000 0.278 411 L C 0.376 177.159 176.870 -0.145 0.000 1.113 411 L CA 0.450 55.135 54.840 -0.258 0.000 0.849 411 L CB 0.186 42.093 42.059 -0.252 0.000 1.155 411 L HN 0.757 nan 8.230 nan 0.000 0.452 412 L N 4.880 126.008 121.223 -0.159 0.000 2.221 412 L HA 0.260 4.602 4.340 0.003 0.000 0.202 412 L C 0.797 177.627 176.870 -0.066 0.000 1.074 412 L CA 0.256 55.060 54.840 -0.059 0.000 0.795 412 L CB -0.274 41.788 42.059 0.005 0.000 0.960 412 L HN 0.778 nan 8.230 nan 0.000 0.458 413 R N -1.624 118.811 120.500 -0.107 0.000 2.774 413 R HA 0.401 4.743 4.340 0.003 0.000 0.279 413 R C -1.529 174.704 176.300 -0.112 0.000 1.022 413 R CA -0.719 55.331 56.100 -0.084 0.000 0.855 413 R CB 1.144 31.422 30.300 -0.037 0.000 1.279 413 R HN -0.319 nan 8.270 nan 0.000 0.485 414 T N 1.717 116.218 114.554 -0.088 0.000 2.824 414 T HA 0.504 4.856 4.350 0.003 0.000 0.282 414 T C -0.212 174.436 174.700 -0.086 0.000 0.993 414 T CA -0.648 61.397 62.100 -0.091 0.000 0.967 414 T CB 1.006 69.827 68.868 -0.078 0.000 0.960 414 T HN 0.374 nan 8.240 nan 0.000 0.441 415 I N 3.601 124.099 120.570 -0.120 0.000 2.306 415 I HA 0.234 4.406 4.170 0.003 0.000 0.288 415 I C 0.420 176.439 176.117 -0.163 0.000 1.036 415 I CA -0.755 60.443 61.300 -0.169 0.000 1.221 415 I CB 0.683 38.495 38.000 -0.314 0.000 1.385 415 I HN 0.424 nan 8.210 nan 0.000 0.472 416 E N 5.044 125.181 120.200 -0.105 0.000 2.313 416 E HA 0.247 4.599 4.350 0.003 0.000 0.276 416 E C 0.926 177.485 176.600 -0.069 0.000 1.031 416 E CA -0.085 56.269 56.400 -0.076 0.000 0.857 416 E CB 1.318 30.989 29.700 -0.048 0.000 1.040 416 E HN 0.881 nan 8.360 nan 0.000 0.408 417 G N 2.318 111.087 108.800 -0.052 0.000 2.246 417 G HA2 -0.308 3.654 3.960 0.003 0.000 0.273 417 G HA3 -0.308 3.654 3.960 0.003 0.000 0.273 417 G C 0.876 175.789 174.900 0.022 0.000 1.055 417 G CA 0.384 45.475 45.100 -0.015 0.000 0.851 417 G HN 0.618 nan 8.290 nan 0.000 0.500 418 A N -1.359 121.436 122.820 -0.042 0.000 2.066 418 A HA 0.694 5.016 4.320 0.003 0.000 0.218 418 A C 1.513 179.286 177.584 0.315 0.000 1.157 418 A CA 2.046 54.081 52.037 -0.004 0.000 0.670 418 A CB 0.075 18.877 19.000 -0.331 0.000 0.804 418 A HN 2.372 nan 8.150 nan 0.000 0.453 419 A N -1.665 121.265 122.820 0.182 0.000 2.612 419 A HA 0.607 4.929 4.320 0.003 0.000 0.293 419 A C 0.094 177.733 177.584 0.092 0.000 1.075 419 A CA -0.153 52.001 52.037 0.195 0.000 0.680 419 A CB 0.346 19.397 19.000 0.086 0.000 1.279 419 A HN 0.101 nan 8.150 nan 0.000 0.411 420 E N -0.039 120.209 120.200 0.080 0.000 2.140 420 E HA 0.294 4.646 4.350 0.003 0.000 0.191 420 E C 0.537 177.139 176.600 0.002 0.000 0.973 420 E CA 1.055 57.480 56.400 0.041 0.000 0.829 420 E CB 0.309 30.045 29.700 0.059 0.000 0.781 420 E HN 0.858 nan 8.360 nan 0.000 0.466 421 A N 1.243 124.053 122.820 -0.017 0.000 3.124 421 A HA 0.291 4.613 4.320 0.003 0.000 0.295 421 A C -0.791 176.732 177.584 -0.100 0.000 1.199 421 A CA -0.442 51.559 52.037 -0.060 0.000 0.845 421 A CB 1.005 19.990 19.000 -0.025 0.000 1.381 421 A HN 0.001 nan 8.150 nan 0.000 0.537 422 S N 0.995 116.630 115.700 -0.108 0.000 2.472 422 S HA 0.726 5.198 4.470 0.003 0.000 0.303 422 S C 0.148 174.647 174.600 -0.168 0.000 1.099 422 S CA -0.485 57.638 58.200 -0.129 0.000 1.077 422 S CB 0.774 63.926 63.200 -0.080 0.000 1.031 422 S HN 0.583 nan 8.310 nan 0.000 0.487 423 L N 3.682 124.775 121.223 -0.216 0.000 3.122 423 L HA 0.469 4.811 4.340 0.003 0.000 0.274 423 L C 0.251 177.033 176.870 -0.146 0.000 1.222 423 L CA -0.006 54.688 54.840 -0.243 0.000 1.028 423 L CB 0.353 42.128 42.059 -0.474 0.000 1.386 423 L HN 0.624 nan 8.230 nan 0.000 0.578 424 Q N 0.989 120.729 119.800 -0.101 0.000 2.281 424 Q HA 0.460 4.802 4.340 0.003 0.000 0.263 424 Q C -2.039 173.950 176.000 -0.018 0.000 0.989 424 Q CA -0.163 55.614 55.803 -0.043 0.000 0.852 424 Q CB 3.573 32.280 28.738 -0.052 0.000 1.337 424 Q HN -0.057 nan 8.270 nan 0.000 0.418 425 V N 3.625 123.540 119.914 0.002 0.000 2.823 425 V HA 0.657 4.779 4.120 0.003 0.000 0.312 425 V C -1.694 174.400 176.094 -0.001 0.000 1.072 425 V CA -0.124 62.169 62.300 -0.010 0.000 0.937 425 V CB 2.368 34.156 31.823 -0.057 0.000 1.013 425 V HN 0.923 nan 8.190 nan 0.000 0.430 426 Q N 4.119 123.924 119.800 0.009 0.000 2.340 426 Q HA 0.485 4.827 4.340 0.003 0.000 0.276 426 Q C -1.662 174.369 176.000 0.052 0.000 1.048 426 Q CA -0.508 55.335 55.803 0.067 0.000 0.832 426 Q CB 2.866 31.683 28.738 0.130 0.000 1.373 426 Q HN 0.694 nan 8.270 nan 0.000 0.409 427 F N 0.993 121.013 119.950 0.117 0.000 2.450 427 F HA 0.059 4.588 4.527 0.003 0.000 0.339 427 F C 1.099 177.052 175.800 0.255 0.000 1.146 427 F CA -0.009 58.076 58.000 0.141 0.000 1.267 427 F CB 0.467 39.499 39.000 0.054 0.000 1.178 427 F HN 0.447 nan 8.300 nan 0.000 0.585 428 H N 4.652 123.993 119.070 0.453 0.000 2.929 428 H HA 0.086 4.644 4.556 0.004 0.000 0.317 428 H C -2.172 173.312 175.328 0.260 0.000 1.031 428 H CA -1.578 54.712 56.048 0.403 0.000 1.466 428 H CB 0.734 30.713 29.762 0.363 0.000 1.482 428 H HN 0.214 nan 8.280 nan 0.000 0.561 429 P HA -0.019 nan 4.420 nan 0.000 0.268 429 P C -0.685 176.738 177.300 0.206 0.000 1.204 429 P CA -0.034 63.147 63.100 0.134 0.000 0.768 429 P CB 0.860 32.571 31.700 0.018 0.000 0.842 430 V N 3.167 123.155 119.914 0.124 0.000 2.495 430 V HA 0.588 4.710 4.120 0.003 0.000 0.298 430 V C 1.099 177.222 176.094 0.048 0.000 1.031 430 V CA 0.621 62.978 62.300 0.095 0.000 0.871 430 V CB 0.752 32.618 31.823 0.072 0.000 0.988 430 V HN 1.038 nan 8.190 nan 0.000 0.432 431 G N 4.021 112.848 108.800 0.045 0.000 2.583 431 G HA2 0.122 4.084 3.960 0.003 0.000 0.292 431 G HA3 0.122 4.084 3.960 0.003 0.000 0.292 431 G C 1.080 175.992 174.900 0.020 0.000 1.203 431 G CA 0.609 45.725 45.100 0.026 0.000 0.987 431 G HN 2.393 nan 8.290 nan 0.000 0.554 432 G N -2.756 106.050 108.800 0.010 0.000 2.176 432 G HA2 -0.009 3.953 3.960 0.003 0.000 0.253 432 G HA3 -0.009 3.953 3.960 0.003 0.000 0.253 432 G C 0.816 175.723 174.900 0.012 0.000 0.979 432 G CA 1.556 46.661 45.100 0.007 0.000 0.641 432 G HN 1.901 nan 8.290 nan 0.000 0.530 433 T N 0.000 114.562 114.554 0.013 0.000 3.816 433 T HA 0.000 4.352 4.350 0.003 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