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 2agz_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 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.302 30.300 0.004 0.000 0.687 74 E N 0.710 120.915 120.200 0.008 0.000 2.277 74 E HA 0.542 4.892 4.350 0.000 0.000 0.266 74 E C -1.384 175.225 176.600 0.015 0.000 0.901 74 E CA -0.941 55.466 56.400 0.011 0.000 0.782 74 E CB 3.291 32.996 29.700 0.008 0.000 1.228 74 E HN -0.132 nan 8.360 nan 0.000 0.424 75 V N 2.255 122.182 119.914 0.021 0.000 2.686 75 V HA 0.200 4.320 4.120 0.000 0.000 0.306 75 V C -0.882 175.234 176.094 0.037 0.000 1.065 75 V CA -0.906 61.410 62.300 0.026 0.000 0.894 75 V CB 1.756 33.595 31.823 0.027 0.000 1.004 75 V HN 0.510 nan 8.190 nan 0.000 0.424 76 L N 5.524 126.769 121.223 0.037 0.000 2.361 76 L HA 0.623 4.963 4.340 0.000 0.000 0.278 76 L C 0.492 177.406 176.870 0.072 0.000 1.113 76 L CA 0.954 55.825 54.840 0.051 0.000 0.849 76 L CB 0.912 42.995 42.059 0.040 0.000 1.155 76 L HN 0.960 nan 8.230 nan 0.000 0.452 77 T N 1.910 116.538 114.554 0.124 0.000 2.887 77 T HA 0.883 5.233 4.350 0.000 0.000 0.288 77 T C 0.142 174.960 174.700 0.196 0.000 1.021 77 T CA -0.278 61.909 62.100 0.145 0.000 1.000 77 T CB 1.595 70.577 68.868 0.190 0.000 1.034 77 T HN 0.749 nan 8.240 nan 0.000 0.467 78 G N -0.853 107.983 108.800 0.060 0.000 2.828 78 G HA2 0.590 4.551 3.960 0.000 0.000 0.244 78 G HA3 0.590 4.551 3.960 0.000 0.000 0.244 78 G C 0.873 175.630 174.900 -0.239 0.000 1.365 78 G CA -0.556 44.563 45.100 0.032 0.000 1.041 78 G HN 1.978 nan 8.290 nan 0.000 0.560 79 G N -1.809 106.904 108.800 -0.146 0.000 2.159 79 G HA2 -0.217 3.743 3.960 0.000 0.000 0.256 79 G HA3 -0.217 3.743 3.960 0.000 0.000 0.256 79 G C 0.350 175.111 174.900 -0.232 0.000 0.977 79 G CA 0.463 45.448 45.100 -0.191 0.000 0.652 79 G HN 0.792 nan 8.290 nan 0.000 0.531 80 H N 0.513 119.602 119.070 0.033 0.000 2.505 80 H HA 0.576 5.132 4.556 0.000 0.000 0.351 80 H C 0.428 175.774 175.328 0.031 0.000 1.151 80 H CA 0.491 56.555 56.048 0.026 0.000 1.339 80 H CB 1.439 31.214 29.762 0.022 0.000 1.483 80 H HN 0.210 nan 8.280 nan 0.000 0.558 81 S N 0.567 116.360 115.700 0.156 0.000 2.672 81 S HA 0.184 4.654 4.470 0.000 0.000 0.276 81 S C 0.250 174.891 174.600 0.068 0.000 1.207 81 S CA -0.890 57.365 58.200 0.092 0.000 1.002 81 S CB 1.459 64.697 63.200 0.063 0.000 0.998 81 S HN 0.292 nan 8.310 nan 0.000 0.542 82 V N 3.000 122.938 119.914 0.040 0.000 2.694 82 V HA -0.014 4.107 4.120 0.000 0.000 0.306 82 V C 1.620 177.704 176.094 -0.017 0.000 1.054 82 V CA 0.683 62.982 62.300 -0.001 0.000 1.161 82 V CB 0.918 32.733 31.823 -0.014 0.000 0.916 82 V HN 1.129 nan 8.190 nan 0.000 0.490 83 S N 3.150 118.827 115.700 -0.038 0.000 2.461 83 S HA 0.175 4.645 4.470 0.000 0.000 0.228 83 S C 0.745 175.317 174.600 -0.047 0.000 1.005 83 S CA 0.399 58.576 58.200 -0.039 0.000 0.942 83 S CB 0.052 63.224 63.200 -0.048 0.000 0.776 83 S HN 1.083 nan 8.310 nan 0.000 0.514 84 A N 2.512 125.294 122.820 -0.063 0.000 2.340 84 A HA 0.767 5.087 4.320 0.000 0.000 0.331 84 A C -2.701 174.840 177.584 -0.072 0.000 1.140 84 A CA -2.328 49.666 52.037 -0.071 0.000 0.801 84 A CB 0.594 19.539 19.000 -0.091 0.000 1.234 84 A HN 0.279 nan 8.150 nan 0.000 0.469 85 P HA 0.037 nan 4.420 nan 0.000 0.268 85 P C 0.313 177.551 177.300 -0.104 0.000 1.208 85 P CA 0.125 63.184 63.100 -0.069 0.000 0.777 85 P CB 0.527 32.198 31.700 -0.049 0.000 0.875 86 Q N 1.120 120.823 119.800 -0.162 0.000 2.112 86 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 86 Q C 1.829 177.723 176.000 -0.176 0.000 0.987 86 Q CA 1.736 57.320 55.803 -0.365 0.000 0.858 86 Q CB -0.169 28.246 28.738 -0.538 0.000 0.905 86 Q HN 0.623 nan 8.270 nan 0.000 0.420 87 E N 0.333 120.515 120.200 -0.031 0.000 2.401 87 E HA -0.178 4.172 4.350 0.000 0.000 0.199 87 E C 0.715 177.437 176.600 0.204 0.000 1.023 87 E CA 0.946 57.410 56.400 0.108 0.000 0.859 87 E CB -0.195 29.555 29.700 0.083 0.000 0.780 87 E HN 0.321 nan 8.360 nan 0.000 0.523 88 N N 0.550 119.290 118.700 0.066 0.000 2.336 88 N HA 0.066 4.806 4.740 0.000 0.000 0.189 88 N C -0.089 175.483 175.510 0.103 0.000 1.113 88 N CA 0.110 53.134 53.050 -0.043 0.000 0.858 88 N CB 0.316 38.695 38.487 -0.180 0.000 0.970 88 N HN 0.134 nan 8.380 nan 0.000 0.471 89 R N 0.758 121.350 120.500 0.153 0.000 2.349 89 R HA 0.509 4.849 4.340 0.000 0.000 0.299 89 R C 0.098 176.441 176.300 0.071 0.000 1.027 89 R CA -0.451 55.665 56.100 0.027 0.000 0.958 89 R CB 1.395 31.652 30.300 -0.072 0.000 1.047 89 R HN 0.128 nan 8.270 nan 0.000 0.468 90 I N -1.547 118.922 120.570 -0.170 0.000 2.892 90 I HA 0.512 4.682 4.170 0.000 0.000 0.306 90 I C -1.331 174.491 176.117 -0.492 0.000 1.078 90 I CA -1.309 59.851 61.300 -0.233 0.000 1.032 90 I CB 1.943 39.804 38.000 -0.232 0.000 1.229 90 I HN 0.417 nan 8.210 nan 0.000 0.435 91 Y N 3.060 123.362 120.300 0.003 0.000 2.326 91 Y HA 0.592 5.142 4.550 0.000 0.000 0.331 91 Y C -0.490 175.414 175.900 0.006 0.000 0.962 91 Y CA -0.941 57.170 58.100 0.019 0.000 1.167 91 Y CB 2.090 40.550 38.460 0.000 0.000 1.148 91 Y HN 0.272 nan 8.280 nan 0.000 0.463 92 V N 5.310 125.308 119.914 0.141 0.000 2.328 92 V HA 0.232 4.352 4.120 0.000 0.000 0.278 92 V C -0.074 176.035 176.094 0.025 0.000 1.021 92 V CA -0.717 61.632 62.300 0.083 0.000 0.838 92 V CB 1.111 33.014 31.823 0.135 0.000 0.999 92 V HN 0.700 nan 8.190 nan 0.000 0.447 93 M N 4.935 124.521 119.600 -0.024 0.000 2.201 93 M HA 0.331 4.811 4.480 0.000 0.000 0.345 93 M C -0.360 175.856 176.300 -0.139 0.000 1.352 93 M CA -0.208 55.038 55.300 -0.089 0.000 1.218 93 M CB 0.100 32.643 32.600 -0.094 0.000 1.512 93 M HN 0.562 nan 8.290 nan 0.000 0.447 94 D N 2.359 122.638 120.400 -0.202 0.000 2.380 94 D HA 0.168 4.808 4.640 0.000 0.000 0.230 94 D C 0.829 177.033 176.300 -0.159 0.000 1.154 94 D CA 0.162 54.047 54.000 -0.191 0.000 0.859 94 D CB 1.003 41.621 40.800 -0.304 0.000 1.045 94 D HN 0.750 nan 8.370 nan 0.000 0.495 95 S N 2.125 117.748 115.700 -0.130 0.000 2.423 95 S HA -0.130 4.340 4.470 0.000 0.000 0.231 95 S C 1.165 175.730 174.600 -0.059 0.000 1.014 95 S CA 0.432 58.566 58.200 -0.111 0.000 0.965 95 S CB -0.444 62.709 63.200 -0.079 0.000 0.785 95 S HN 0.503 nan 8.310 nan 0.000 0.495 96 V N 1.627 121.528 119.914 -0.022 0.000 5.691 96 V HA -0.246 3.874 4.120 0.000 0.000 0.288 96 V C 0.833 176.946 176.094 0.032 0.000 0.615 96 V CA 0.992 63.308 62.300 0.026 0.000 0.619 96 V CB -3.028 28.818 31.823 0.039 0.000 0.296 96 V HN 0.603 nan 8.190 nan 0.000 0.834 97 F N 0.540 120.425 119.950 -0.107 0.000 2.192 97 F HA -0.226 4.301 4.527 0.000 0.000 0.301 97 F C 2.105 177.827 175.800 -0.131 0.000 1.079 97 F CA 2.514 60.442 58.000 -0.121 0.000 1.303 97 F CB 0.068 38.996 39.000 -0.120 0.000 1.024 97 F HN 0.337 nan 8.300 nan 0.000 0.494 98 M N -1.112 118.434 119.600 -0.090 0.000 2.374 98 M HA -0.129 4.351 4.480 0.000 0.000 0.264 98 M C 0.114 175.956 176.300 -0.762 0.000 1.067 98 M CA 1.460 56.545 55.300 -0.359 0.000 1.103 98 M CB -0.848 31.573 32.600 -0.298 0.000 1.402 98 M HN 0.137 nan 8.290 nan 0.000 0.444 99 H N -0.461 118.569 119.070 -0.067 0.000 2.597 99 H HA 0.181 4.738 4.556 0.000 0.000 0.225 99 H C 0.665 175.959 175.328 -0.057 0.000 1.422 99 H CA -0.395 55.623 56.048 -0.050 0.000 1.335 99 H CB 0.285 30.037 29.762 -0.016 0.000 1.783 99 H HN 0.097 nan 8.280 nan 0.000 0.513 100 L N 2.009 123.190 121.223 -0.070 0.000 2.353 100 L HA -0.091 4.249 4.340 0.000 0.000 0.220 100 L C 2.211 179.065 176.870 -0.027 0.000 1.133 100 L CA 1.773 56.525 54.840 -0.147 0.000 0.798 100 L CB -0.325 41.512 42.059 -0.371 0.000 0.922 100 L HN 0.419 nan 8.230 nan 0.000 0.445 101 T N -4.194 110.468 114.554 0.179 0.000 3.163 101 T HA -0.084 4.266 4.350 0.000 0.000 0.260 101 T C 1.204 175.972 174.700 0.114 0.000 1.156 101 T CA 0.754 62.999 62.100 0.241 0.000 1.072 101 T CB -0.295 68.699 68.868 0.211 0.000 0.937 101 T HN 0.504 nan 8.240 nan 0.000 0.528 102 E N 1.886 122.128 120.200 0.069 0.000 3.157 102 E HA 0.219 4.569 4.350 0.000 0.000 0.203 102 E C -0.112 176.494 176.600 0.009 0.000 0.982 102 E CA -0.371 56.057 56.400 0.047 0.000 1.217 102 E CB 0.458 30.191 29.700 0.055 0.000 1.123 102 E HN 0.629 nan 8.360 nan 0.000 0.457 103 S N 1.245 116.923 115.700 -0.037 0.000 2.576 103 S HA 0.278 4.748 4.470 0.000 0.000 0.272 103 S C 0.220 174.767 174.600 -0.089 0.000 1.352 103 S CA -0.463 57.685 58.200 -0.087 0.000 1.021 103 S CB 1.114 64.230 63.200 -0.140 0.000 0.887 103 S HN 0.392 nan 8.310 nan 0.000 0.542 104 R N -0.502 119.912 120.500 -0.143 0.000 2.712 104 R HA 0.474 4.814 4.340 0.000 0.000 0.272 104 R C -2.247 173.918 176.300 -0.225 0.000 1.032 104 R CA -0.893 55.116 56.100 -0.153 0.000 0.874 104 R CB 0.388 30.638 30.300 -0.083 0.000 1.256 104 R HN 0.495 nan 8.270 nan 0.000 0.468 105 V N 2.341 122.162 119.914 -0.156 0.000 2.394 105 V HA 0.370 4.490 4.120 0.000 0.000 0.282 105 V C -0.300 175.799 176.094 0.009 0.000 1.031 105 V CA -0.697 61.549 62.300 -0.089 0.000 0.881 105 V CB 0.991 32.801 31.823 -0.021 0.000 0.982 105 V HN 0.569 nan 8.190 nan 0.000 0.451 106 H N 3.004 122.127 119.070 0.088 0.000 2.488 106 H HA 0.530 5.086 4.556 0.000 0.000 0.322 106 H C -0.431 174.858 175.328 -0.066 0.000 1.078 106 H CA -0.682 55.411 56.048 0.075 0.000 1.260 106 H CB 1.857 31.825 29.762 0.343 0.000 1.425 106 H HN 0.407 nan 8.280 nan 0.000 0.471 107 V N 5.377 125.126 119.914 -0.275 0.000 2.394 107 V HA 0.239 4.359 4.120 0.000 0.000 0.282 107 V C -0.506 175.256 176.094 -0.554 0.000 1.031 107 V CA -0.575 61.475 62.300 -0.415 0.000 0.881 107 V CB 0.264 31.846 31.823 -0.402 0.000 0.982 107 V HN 0.603 nan 8.190 nan 0.000 0.451 108 Y N 1.406 121.509 120.300 -0.327 0.000 2.536 108 Y HA 0.451 5.001 4.550 0.000 0.000 0.347 108 Y C 0.081 175.880 175.900 -0.168 0.000 1.000 108 Y CA -0.919 57.062 58.100 -0.199 0.000 1.051 108 Y CB 1.836 40.244 38.460 -0.087 0.000 1.259 108 Y HN 0.570 nan 8.280 nan 0.000 0.468 109 D N 1.409 121.839 120.400 0.049 0.000 2.313 109 D HA 0.015 4.655 4.640 0.000 0.000 0.239 109 D C 0.276 176.586 176.300 0.017 0.000 1.142 109 D CA -0.243 53.742 54.000 -0.025 0.000 0.847 109 D CB 0.691 41.444 40.800 -0.078 0.000 1.082 109 D HN 0.608 nan 8.370 nan 0.000 0.480 110 Y N 1.768 122.081 120.300 0.022 0.000 2.516 110 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 110 Y C 1.956 177.873 175.900 0.028 0.000 1.131 110 Y CA 1.160 59.267 58.100 0.011 0.000 1.281 110 Y CB -0.690 37.776 38.460 0.010 0.000 1.013 110 Y HN 0.296 nan 8.280 nan 0.000 0.554 111 T N -1.377 112.884 114.554 -0.489 0.000 2.985 111 T HA -0.085 4.265 4.350 0.000 0.000 0.266 111 T C 1.056 175.691 174.700 -0.109 0.000 1.076 111 T CA 1.178 63.089 62.100 -0.315 0.000 1.135 111 T CB -0.464 68.174 68.868 -0.383 0.000 0.890 111 T HN 0.606 nan 8.240 nan 0.000 0.480 112 N N -0.300 118.354 118.700 -0.075 0.000 2.082 112 N HA 0.260 5.000 4.740 0.000 0.000 0.228 112 N C 1.313 176.834 175.510 0.019 0.000 1.341 112 N CA 0.323 53.357 53.050 -0.026 0.000 0.873 112 N CB -0.004 38.461 38.487 -0.035 0.000 1.137 112 N HN 0.539 nan 8.380 nan 0.000 0.505 113 G N 0.811 109.643 108.800 0.053 0.000 2.148 113 G HA2 -0.371 3.589 3.960 0.000 0.000 0.254 113 G HA3 -0.371 3.589 3.960 0.000 0.000 0.254 113 G C -0.172 174.884 174.900 0.261 0.000 0.981 113 G CA 0.512 45.689 45.100 0.128 0.000 0.670 113 G HN 0.676 nan 8.290 nan 0.000 0.528 114 K N 0.015 120.510 120.400 0.159 0.000 2.368 114 K HA 0.449 4.769 4.320 0.000 0.000 0.282 114 K C 0.005 176.622 176.600 0.029 0.000 1.035 114 K CA -0.882 55.467 56.287 0.103 0.000 0.973 114 K CB 0.105 32.613 32.500 0.014 0.000 0.957 114 K HN 0.084 nan 8.250 nan 0.000 0.474 115 F N 6.083 125.878 119.950 -0.259 0.000 2.506 115 F HA 0.084 4.611 4.527 0.000 0.000 0.371 115 F C 0.402 175.983 175.800 -0.365 0.000 1.078 115 F CA 0.002 57.610 58.000 -0.653 0.000 1.195 115 F CB 0.427 39.081 39.000 -0.578 0.000 1.099 115 F HN 0.544 nan 8.300 nan 0.000 0.548 116 L N 5.189 125.932 121.223 -0.800 0.000 2.515 116 L HA 0.454 4.794 4.340 0.000 0.000 0.223 116 L C 1.096 177.666 176.870 -0.500 0.000 1.079 116 L CA 0.413 54.959 54.840 -0.489 0.000 0.857 116 L CB -0.432 41.412 42.059 -0.357 0.000 1.050 116 L HN 0.859 nan 8.230 nan 0.000 0.476 117 G N 0.422 108.652 108.800 -0.950 0.000 2.343 117 G HA2 0.398 4.358 3.960 0.000 0.000 0.289 117 G HA3 0.398 4.358 3.960 0.000 0.000 0.289 117 G C -1.665 172.944 174.900 -0.486 0.000 1.295 117 G CA -0.245 44.557 45.100 -0.497 0.000 0.869 117 G HN -0.028 nan 8.290 nan 0.000 0.522 118 M N -1.942 117.604 119.600 -0.091 0.000 2.682 118 M HA 0.819 5.300 4.480 0.000 0.000 0.272 118 M C -1.567 174.721 176.300 -0.019 0.000 1.232 118 M CA -0.954 54.365 55.300 0.032 0.000 0.849 118 M CB 1.835 34.603 32.600 0.279 0.000 1.695 118 M HN 0.870 nan 8.290 nan 0.000 0.481 119 V N 2.058 121.899 119.914 -0.122 0.000 2.483 119 V HA 0.703 4.824 4.120 0.000 0.000 0.297 119 V C -2.385 173.535 176.094 -0.290 0.000 1.027 119 V CA -1.243 60.809 62.300 -0.413 0.000 0.855 119 V CB 1.958 33.348 31.823 -0.721 0.000 0.995 119 V HN 0.817 nan 8.190 nan 0.000 0.424 120 P HA 0.231 nan 4.420 nan 0.000 0.276 120 P C 0.191 177.458 177.300 -0.055 0.000 1.230 120 P CA 0.033 63.108 63.100 -0.042 0.000 0.776 120 P CB 1.094 32.848 31.700 0.090 0.000 0.888 121 T N -0.802 113.723 114.554 -0.049 0.000 3.393 121 T HA 0.540 4.891 4.350 0.000 0.000 0.298 121 T C 0.702 175.349 174.700 -0.088 0.000 1.004 121 T CA 0.278 62.340 62.100 -0.063 0.000 0.956 121 T CB -0.466 68.340 68.868 -0.105 0.000 1.182 121 T HN 0.606 nan 8.240 nan 0.000 0.497 122 A N 1.852 124.643 122.820 -0.048 0.000 5.584 122 A HA -0.164 4.156 4.320 0.000 0.000 0.303 122 A C -0.050 177.528 177.584 -0.010 0.000 1.923 122 A CA 0.752 52.753 52.037 -0.060 0.000 0.717 122 A CB -1.745 17.059 19.000 -0.327 0.000 1.281 122 A HN 1.108 nan 8.150 nan 0.000 0.379 123 F N 2.404 122.268 119.950 -0.143 0.000 2.444 123 F HA 0.481 5.009 4.527 0.000 0.000 0.360 123 F C 1.003 176.770 175.800 -0.056 0.000 1.106 123 F CA 0.637 58.593 58.000 -0.074 0.000 1.170 123 F CB -0.180 38.797 39.000 -0.038 0.000 1.113 123 F HN 1.030 nan 8.300 nan 0.000 0.521 124 N N 3.573 121.924 118.700 -0.583 0.000 2.696 124 N HA -0.180 4.561 4.740 0.000 0.000 0.256 124 N C -0.168 175.256 175.510 -0.143 0.000 1.031 124 N CA 0.734 53.511 53.050 -0.455 0.000 0.730 124 N CB -0.965 37.140 38.487 -0.636 0.000 0.894 124 N HN 0.979 nan 8.380 nan 0.000 0.544 125 G N 0.564 109.280 108.800 -0.140 0.000 2.594 125 G HA2 0.299 4.259 3.960 0.000 0.000 0.243 125 G HA3 0.299 4.259 3.960 0.000 0.000 0.243 125 G C -0.481 174.362 174.900 -0.094 0.000 1.229 125 G CA -0.275 44.777 45.100 -0.080 0.000 0.843 125 G HN 0.596 nan 8.290 nan 0.000 0.578 126 H N -1.132 117.809 119.070 -0.214 0.000 2.731 126 H HA 0.633 5.189 4.556 0.000 0.000 0.368 126 H C -0.970 174.312 175.328 -0.076 0.000 1.168 126 H CA -0.626 55.319 56.048 -0.172 0.000 1.181 126 H CB 2.594 32.172 29.762 -0.306 0.000 1.743 126 H HN 0.410 nan 8.280 nan 0.000 0.547 127 V N 1.967 122.046 119.914 0.274 0.000 3.012 127 V HA 0.322 4.442 4.120 0.000 0.000 0.307 127 V C -1.555 174.740 176.094 0.335 0.000 1.166 127 V CA -0.431 62.059 62.300 0.315 0.000 0.974 127 V CB 2.466 34.333 31.823 0.073 0.000 1.040 127 V HN 0.981 nan 8.190 nan 0.000 0.428 128 Q N 3.570 123.492 119.800 0.204 0.000 2.565 128 Q HA 0.800 5.140 4.340 0.000 0.000 0.294 128 Q C -2.051 173.808 176.000 -0.236 0.000 1.005 128 Q CA -0.952 54.824 55.803 -0.045 0.000 0.771 128 Q CB 2.435 31.099 28.738 -0.125 0.000 1.486 128 Q HN 0.478 nan 8.270 nan 0.000 0.422 129 V N 1.579 121.282 119.914 -0.351 0.000 2.547 129 V HA 0.391 4.512 4.120 0.000 0.000 0.299 129 V C 0.217 176.025 176.094 -0.477 0.000 1.040 129 V CA -0.565 61.421 62.300 -0.525 0.000 0.913 129 V CB 1.494 32.932 31.823 -0.641 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.449 130 S N 3.262 118.565 115.700 -0.662 0.000 2.558 130 S HA 0.025 4.495 4.470 0.000 0.000 0.288 130 S C 0.980 175.450 174.600 -0.217 0.000 1.318 130 S CA -0.239 57.686 58.200 -0.459 0.000 1.056 130 S CB 0.218 63.142 63.200 -0.460 0.000 0.853 130 S HN 0.698 nan 8.310 nan 0.000 0.505 131 N N 2.306 120.951 118.700 -0.090 0.000 2.205 131 N HA -0.134 4.606 4.740 0.000 0.000 0.186 131 N C 1.119 176.608 175.510 -0.037 0.000 1.015 131 N CA 1.609 54.628 53.050 -0.051 0.000 0.862 131 N CB -0.561 37.920 38.487 -0.010 0.000 0.986 131 N HN 0.949 nan 8.380 nan 0.000 0.429 132 D N -1.032 119.348 120.400 -0.033 0.000 2.349 132 D HA 0.074 4.714 4.640 0.000 0.000 0.224 132 D C 1.219 177.526 176.300 0.013 0.000 1.029 132 D CA 0.714 54.712 54.000 -0.004 0.000 0.879 132 D CB -0.478 40.324 40.800 0.003 0.000 0.906 132 D HN 0.217 nan 8.370 nan 0.000 0.528 133 G N 0.662 109.438 108.800 -0.040 0.000 2.162 133 G HA2 -0.397 3.564 3.960 0.000 0.000 0.260 133 G HA3 -0.397 3.564 3.960 0.000 0.000 0.260 133 G C 1.079 176.044 174.900 0.108 0.000 0.976 133 G CA 0.628 45.745 45.100 0.029 0.000 0.655 133 G HN 0.482 nan 8.290 nan 0.000 0.533 134 K N -0.750 119.658 120.400 0.013 0.000 2.262 134 K HA 0.125 4.445 4.320 0.000 0.000 0.200 134 K C 0.828 177.430 176.600 0.004 0.000 1.049 134 K CA 0.667 56.974 56.287 0.035 0.000 0.979 134 K CB 0.126 32.638 32.500 0.021 0.000 0.773 134 K HN 0.183 nan 8.250 nan 0.000 0.474 135 K N 0.743 121.075 120.400 -0.114 0.000 2.435 135 K HA 0.435 4.755 4.320 0.000 0.000 0.251 135 K C -0.653 175.744 176.600 -0.338 0.000 0.954 135 K CA -0.592 55.605 56.287 -0.149 0.000 0.820 135 K CB 2.241 34.669 32.500 -0.120 0.000 1.292 135 K HN -0.096 nan 8.250 nan 0.000 0.436 136 I N 2.066 122.536 120.570 -0.167 0.000 2.377 136 I HA 0.342 4.513 4.170 0.000 0.000 0.293 136 I C -0.644 175.487 176.117 0.022 0.000 0.987 136 I CA -0.870 60.308 61.300 -0.203 0.000 1.185 136 I CB 0.868 38.811 38.000 -0.096 0.000 1.341 136 I HN 0.374 nan 8.210 nan 0.000 0.455 137 Y N 3.664 124.024 120.300 0.101 0.000 2.341 137 Y HA 0.498 5.048 4.550 0.000 0.000 0.337 137 Y C 0.631 176.751 175.900 0.366 0.000 1.014 137 Y CA -0.969 57.279 58.100 0.246 0.000 1.111 137 Y CB 2.075 40.632 38.460 0.162 0.000 1.194 137 Y HN 0.506 nan 8.280 nan 0.000 0.462 138 T N 1.001 115.871 114.554 0.527 0.000 2.924 138 T HA 0.685 5.036 4.350 0.000 0.000 0.291 138 T C -0.779 173.993 174.700 0.120 0.000 1.045 138 T CA -1.016 61.257 62.100 0.288 0.000 1.015 138 T CB 2.217 71.161 68.868 0.127 0.000 1.103 138 T HN 0.704 nan 8.240 nan 0.000 0.496 139 M N 1.974 121.400 119.600 -0.291 0.000 2.327 139 M HA 0.618 5.099 4.480 0.000 0.000 0.298 139 M C -1.111 175.065 176.300 -0.206 0.000 1.065 139 M CA -0.129 54.942 55.300 -0.382 0.000 0.916 139 M CB 1.986 33.978 32.600 -1.013 0.000 1.630 139 M HN 1.049 nan 8.290 nan 0.000 0.442 140 T N 1.484 115.967 114.554 -0.118 0.000 2.665 140 T HA 0.617 4.967 4.350 0.000 0.000 0.303 140 T C -1.572 173.043 174.700 -0.143 0.000 1.334 140 T CA -0.334 61.684 62.100 -0.136 0.000 1.011 140 T CB 2.133 70.877 68.868 -0.208 0.000 1.573 140 T HN 0.698 nan 8.240 nan 0.000 0.492 141 T N 1.880 116.328 114.554 -0.177 0.000 2.848 141 T HA 0.706 5.056 4.350 0.000 0.000 0.285 141 T C -1.626 172.897 174.700 -0.295 0.000 0.995 141 T CA -0.251 61.762 62.100 -0.145 0.000 0.970 141 T CB 0.659 69.540 68.868 0.020 0.000 0.976 141 T HN 0.440 nan 8.240 nan 0.000 0.441 142 Y N 1.317 121.575 120.300 -0.071 0.000 2.549 142 Y HA 0.565 5.116 4.550 0.000 0.000 0.339 142 Y C 0.792 176.545 175.900 -0.244 0.000 1.053 142 Y CA -1.024 57.042 58.100 -0.057 0.000 1.105 142 Y CB 1.605 40.042 38.460 -0.038 0.000 1.258 142 Y HN 0.572 nan 8.280 nan 0.000 0.478 143 H N 0.231 119.388 119.070 0.145 0.000 2.821 143 H HA 0.198 4.754 4.556 0.000 0.000 0.373 143 H C -0.034 175.325 175.328 0.053 0.000 1.165 143 H CA -0.624 55.460 56.048 0.060 0.000 1.154 143 H CB 2.212 31.970 29.762 -0.007 0.000 1.765 143 H HN 0.809 nan 8.280 nan 0.000 0.549 144 E N 0.817 121.101 120.200 0.141 0.000 2.171 144 E HA -0.157 4.193 4.350 0.000 0.000 0.197 144 E C 0.582 177.222 176.600 0.067 0.000 0.997 144 E CA 1.069 57.513 56.400 0.072 0.000 0.810 144 E CB 0.333 30.060 29.700 0.045 0.000 0.738 144 E HN 0.233 nan 8.360 nan 0.000 0.467 145 R N -0.584 119.961 120.500 0.075 0.000 2.642 145 R HA 0.279 4.619 4.340 0.000 0.000 0.435 145 R C 0.807 177.123 176.300 0.026 0.000 1.046 145 R CA -0.117 56.006 56.100 0.039 0.000 1.103 145 R CB 0.218 30.526 30.300 0.014 0.000 1.425 145 R HN 0.196 nan 8.270 nan 0.000 0.586 146 I N -0.645 119.967 120.570 0.070 0.000 4.713 146 I HA -0.461 3.709 4.170 0.000 0.000 0.044 146 I C 1.355 177.386 176.117 -0.143 0.000 0.627 146 I CA 2.497 63.818 61.300 0.034 0.000 0.714 146 I CB -1.445 36.570 38.000 0.025 0.000 0.668 146 I HN 0.236 nan 8.210 nan 0.000 0.156 147 T N 0.344 114.808 114.554 -0.151 0.000 3.086 147 T HA 0.345 4.695 4.350 0.000 0.000 0.250 147 T C 0.387 174.957 174.700 -0.217 0.000 1.074 147 T CA 0.316 62.281 62.100 -0.227 0.000 0.988 147 T CB -0.048 68.737 68.868 -0.138 0.000 0.988 147 T HN 0.748 nan 8.240 nan 0.000 0.530 148 R N -0.718 119.688 120.500 -0.156 0.000 2.766 148 R HA 0.673 5.013 4.340 0.000 0.000 0.270 148 R C -0.100 176.190 176.300 -0.016 0.000 1.035 148 R CA -0.578 55.463 56.100 -0.099 0.000 0.911 148 R CB 0.490 30.756 30.300 -0.057 0.000 1.243 148 R HN 0.362 nan 8.270 nan 0.000 0.460 149 G N 0.932 109.745 108.800 0.022 0.000 2.710 149 G HA2 -0.194 3.766 3.960 0.000 0.000 0.668 149 G HA3 -0.194 3.766 3.960 0.000 0.000 0.668 149 G C -1.212 173.768 174.900 0.134 0.000 1.320 149 G CA -0.180 44.958 45.100 0.064 0.000 0.860 149 G HN 0.825 nan 8.290 nan 0.000 0.538 150 K N 0.002 120.456 120.400 0.089 0.000 2.401 150 K HA 0.369 4.690 4.320 0.000 0.000 0.278 150 K C 0.923 177.545 176.600 0.037 0.000 1.018 150 K CA -0.123 56.204 56.287 0.067 0.000 0.981 150 K CB 0.378 32.891 32.500 0.022 0.000 0.933 150 K HN 0.698 nan 8.250 nan 0.000 0.477 151 R N 2.041 122.515 120.500 -0.042 0.000 2.357 151 R HA 0.176 4.516 4.340 0.000 0.000 0.296 151 R C -1.151 175.044 176.300 -0.176 0.000 1.052 151 R CA -0.259 55.647 56.100 -0.324 0.000 0.988 151 R CB 0.949 31.084 30.300 -0.275 0.000 1.025 151 R HN 0.576 nan 8.270 nan 0.000 0.469 152 S N 3.298 118.898 115.700 -0.166 0.000 2.707 152 S HA 0.212 4.682 4.470 0.000 0.000 0.312 152 S C -1.563 173.041 174.600 0.006 0.000 1.116 152 S CA -0.918 57.261 58.200 -0.035 0.000 1.078 152 S CB 1.409 64.627 63.200 0.030 0.000 0.997 152 S HN 0.566 nan 8.310 nan 0.000 0.477 153 D N 2.599 122.984 120.400 -0.025 0.000 2.210 153 D HA 0.544 5.184 4.640 0.000 0.000 0.249 153 D C -0.023 176.296 176.300 0.031 0.000 1.078 153 D CA -0.146 53.846 54.000 -0.014 0.000 0.875 153 D CB 1.583 42.351 40.800 -0.054 0.000 1.175 153 D HN 0.387 nan 8.370 nan 0.000 0.440 154 V N -0.767 119.189 119.914 0.071 0.000 3.049 154 V HA 0.657 4.777 4.120 0.000 0.000 0.309 154 V C -0.628 175.538 176.094 0.119 0.000 1.148 154 V CA -0.928 61.448 62.300 0.126 0.000 0.990 154 V CB 1.847 33.812 31.823 0.236 0.000 1.039 154 V HN 0.188 nan 8.190 nan 0.000 0.430 155 V N 2.376 122.387 119.914 0.162 0.000 2.472 155 V HA 0.556 4.676 4.120 0.000 0.000 0.290 155 V C 0.023 176.290 176.094 0.289 0.000 1.037 155 V CA -0.232 62.199 62.300 0.217 0.000 0.908 155 V CB 1.458 33.418 31.823 0.227 0.000 0.985 155 V HN 1.054 nan 8.190 nan 0.000 0.454 156 E N 2.738 123.179 120.200 0.402 0.000 2.212 156 E HA 0.601 4.951 4.350 0.000 0.000 0.268 156 E C -1.483 175.444 176.600 0.545 0.000 0.902 156 E CA -0.739 55.972 56.400 0.519 0.000 0.779 156 E CB 2.664 32.853 29.700 0.815 0.000 1.172 156 E HN 0.400 nan 8.360 nan 0.000 0.409 157 V N 2.620 122.732 119.914 0.330 0.000 2.398 157 V HA 0.334 4.454 4.120 0.000 0.000 0.286 157 V C -1.066 175.103 176.094 0.124 0.000 1.026 157 V CA -0.691 61.804 62.300 0.325 0.000 0.868 157 V CB 0.378 32.301 31.823 0.167 0.000 0.982 157 V HN 0.597 nan 8.190 nan 0.000 0.443 158 W N 1.874 123.233 121.300 0.098 0.000 2.736 158 W HA 0.468 5.128 4.660 0.000 0.000 0.335 158 W C -0.087 176.449 176.519 0.028 0.000 1.059 158 W CA -0.881 56.507 57.345 0.072 0.000 1.226 158 W CB 1.230 30.765 29.460 0.125 0.000 1.416 158 W HN 0.571 nan 8.180 nan 0.000 0.505 159 D N 1.322 121.844 120.400 0.204 0.000 2.417 159 D HA 0.310 4.950 4.640 0.000 0.000 0.250 159 D C 1.120 177.535 176.300 0.192 0.000 1.166 159 D CA 0.498 54.585 54.000 0.144 0.000 0.881 159 D CB 1.494 42.345 40.800 0.086 0.000 1.164 159 D HN 0.438 nan 8.370 nan 0.000 0.467 160 A N 3.759 126.669 122.820 0.150 0.000 1.969 160 A HA -0.151 4.169 4.320 0.000 0.000 0.218 160 A C 1.650 179.348 177.584 0.190 0.000 1.169 160 A CA 1.243 53.395 52.037 0.191 0.000 0.635 160 A CB -0.133 19.008 19.000 0.234 0.000 0.810 160 A HN 0.658 nan 8.150 nan 0.000 0.445 161 D N -0.752 119.730 120.400 0.137 0.000 2.240 161 D HA 0.004 4.644 4.640 0.000 0.000 0.206 161 D C 1.586 177.946 176.300 0.100 0.000 0.963 161 D CA 0.755 54.815 54.000 0.100 0.000 0.863 161 D CB -0.044 40.796 40.800 0.066 0.000 0.973 161 D HN 0.185 nan 8.370 nan 0.000 0.501 162 K N 0.425 120.892 120.400 0.113 0.000 2.379 162 K HA 0.184 4.504 4.320 0.000 0.000 0.194 162 K C 0.702 177.405 176.600 0.172 0.000 1.031 162 K CA -0.155 56.202 56.287 0.117 0.000 1.037 162 K CB 0.589 33.142 32.500 0.088 0.000 0.824 162 K HN 0.160 nan 8.250 nan 0.000 0.516 163 L N 2.446 123.806 121.223 0.229 0.000 3.660 163 L HA -0.216 4.124 4.340 0.000 0.000 0.440 163 L C -0.251 176.940 176.870 0.535 0.000 1.262 163 L CA 0.767 55.816 54.840 0.349 0.000 0.837 163 L CB -2.329 39.865 42.059 0.224 0.000 1.689 163 L HN 0.212 nan 8.230 nan 0.000 0.890 164 T N -3.060 111.745 114.554 0.419 0.000 2.888 164 T HA 0.576 4.926 4.350 0.000 0.000 0.284 164 T C -0.419 174.164 174.700 -0.195 0.000 1.017 164 T CA -0.774 61.443 62.100 0.194 0.000 1.022 164 T CB 2.274 71.179 68.868 0.061 0.000 1.013 164 T HN 0.156 nan 8.240 nan 0.000 0.465 165 F N 1.823 121.184 119.950 -0.983 0.000 2.495 165 F HA 0.320 4.847 4.527 0.000 0.000 0.365 165 F C 1.020 176.479 175.800 -0.569 0.000 1.090 165 F CA -0.224 56.956 58.000 -1.367 0.000 1.235 165 F CB 0.648 38.907 39.000 -1.234 0.000 1.119 165 F HN 0.828 nan 8.300 nan 0.000 0.562 166 E N 3.152 122.579 120.200 -1.287 0.000 2.288 166 E HA 0.118 4.468 4.350 0.000 0.000 0.200 166 E C -0.397 175.551 176.600 -1.087 0.000 0.880 166 E CA -0.111 55.755 56.400 -0.890 0.000 0.971 166 E CB 0.617 30.064 29.700 -0.422 0.000 0.954 166 E HN 0.472 nan 8.360 nan 0.000 0.489 167 K N 1.152 120.847 120.400 -1.175 0.000 2.543 167 K HA 0.189 4.509 4.320 0.000 0.000 0.255 167 K C -1.838 174.659 176.600 -0.171 0.000 0.934 167 K CA -0.379 55.583 56.287 -0.543 0.000 0.810 167 K CB 2.402 34.763 32.500 -0.232 0.000 1.315 167 K HN -0.106 nan 8.250 nan 0.000 0.433 168 E N 4.942 125.236 120.200 0.157 0.000 2.166 168 E HA 0.355 4.706 4.350 0.000 0.000 0.275 168 E C -1.096 175.593 176.600 0.149 0.000 0.941 168 E CA -0.675 55.896 56.400 0.284 0.000 0.784 168 E CB 0.987 30.882 29.700 0.324 0.000 1.115 168 E HN 0.475 nan 8.360 nan 0.000 0.399 169 I N 3.506 124.165 120.570 0.148 0.000 2.355 169 I HA 0.178 4.348 4.170 0.000 0.000 0.288 169 I C -0.282 175.902 176.117 0.111 0.000 0.999 169 I CA -0.683 60.684 61.300 0.112 0.000 1.163 169 I CB 1.884 39.947 38.000 0.105 0.000 1.316 169 I HN 0.415 nan 8.210 nan 0.000 0.454 170 S N 7.229 122.978 115.700 0.081 0.000 2.531 170 S HA 0.459 4.930 4.470 0.000 0.000 0.279 170 S C -0.076 174.523 174.600 -0.002 0.000 1.305 170 S CA -0.428 57.796 58.200 0.041 0.000 1.058 170 S CB 0.409 63.622 63.200 0.022 0.000 0.899 170 S HN 0.334 nan 8.310 nan 0.000 0.493 171 L N 4.293 125.474 121.223 -0.069 0.000 2.322 171 L HA 0.560 4.901 4.340 0.000 0.000 0.269 171 L C -2.049 174.640 176.870 -0.302 0.000 1.012 171 L CA -2.618 52.067 54.840 -0.258 0.000 0.815 171 L CB 0.951 42.914 42.059 -0.161 0.000 1.295 171 L HN 0.363 nan 8.230 nan 0.000 0.438 172 P HA 0.112 nan 4.420 nan 0.000 0.272 172 P C -2.532 174.660 177.300 -0.180 0.000 1.223 172 P CA -1.428 61.498 63.100 -0.290 0.000 0.784 172 P CB -0.140 31.364 31.700 -0.327 0.000 0.923 173 P HA 0.089 nan 4.420 nan 0.000 0.226 173 P C 0.113 177.392 177.300 -0.035 0.000 1.783 173 P CA 0.234 63.294 63.100 -0.066 0.000 0.980 173 P CB -0.539 31.132 31.700 -0.048 0.000 1.967 174 K N 0.310 120.686 120.400 -0.040 0.000 2.603 174 K HA 0.136 4.456 4.320 0.000 0.000 0.195 174 K C 0.276 176.881 176.600 0.009 0.000 1.213 174 K CA -0.663 55.623 56.287 -0.000 0.000 1.084 174 K CB 0.042 32.546 32.500 0.007 0.000 0.981 174 K HN -0.009 nan 8.250 nan 0.000 0.577 175 R N 0.858 121.347 120.500 -0.019 0.000 2.679 175 R HA 0.168 4.508 4.340 0.000 0.000 0.268 175 R C 0.098 176.392 176.300 -0.011 0.000 1.044 175 R CA -0.478 55.603 56.100 -0.032 0.000 1.105 175 R CB 0.322 30.578 30.300 -0.074 0.000 0.989 175 R HN 0.013 nan 8.270 nan 0.000 0.447 176 V N 3.195 123.088 119.914 -0.036 0.000 2.540 176 V HA -0.006 4.114 4.120 0.000 0.000 0.297 176 V C -0.327 175.786 176.094 0.030 0.000 1.024 176 V CA 0.500 62.824 62.300 0.039 0.000 1.105 176 V CB 0.329 32.170 31.823 0.030 0.000 0.938 176 V HN 0.847 nan 8.190 nan 0.000 0.482 177 Q N 5.543 125.433 119.800 0.150 0.000 2.368 177 Q HA 0.698 5.038 4.340 0.000 0.000 0.256 177 Q C 0.092 176.243 176.000 0.252 0.000 0.980 177 Q CA 0.068 55.992 55.803 0.202 0.000 0.887 177 Q CB 1.749 30.658 28.738 0.285 0.000 1.221 177 Q HN 1.042 nan 8.270 nan 0.000 0.458 178 G N 1.425 110.404 108.800 0.299 0.000 2.506 178 G HA2 0.329 4.289 3.960 0.000 0.000 0.292 178 G HA3 0.329 4.289 3.960 0.000 0.000 0.292 178 G C -1.172 173.919 174.900 0.318 0.000 1.425 178 G CA -1.004 44.294 45.100 0.329 0.000 0.788 178 G HN 0.421 nan 8.290 nan 0.000 0.490 179 L N 0.523 121.902 121.223 0.260 0.000 2.482 179 L HA 0.160 4.501 4.340 0.000 0.000 0.273 179 L C 0.521 177.444 176.870 0.088 0.000 1.228 179 L CA -0.511 54.369 54.840 0.067 0.000 0.827 179 L CB 0.347 42.381 42.059 -0.042 0.000 1.099 179 L HN 0.448 nan 8.230 nan 0.000 0.494 180 N N 1.665 120.263 118.700 -0.169 0.000 3.254 180 N HA 0.084 4.824 4.740 0.000 0.000 0.308 180 N C -0.811 174.684 175.510 -0.025 0.000 1.281 180 N CA 0.039 52.983 53.050 -0.178 0.000 1.212 180 N CB -0.141 38.158 38.487 -0.313 0.000 1.478 180 N HN 0.347 nan 8.380 nan 0.000 0.548 181 Y N 0.631 121.042 120.300 0.185 0.000 2.511 181 Y HA -0.055 4.496 4.550 0.000 0.000 0.332 181 Y C 1.762 177.777 175.900 0.193 0.000 1.177 181 Y CA -0.186 58.043 58.100 0.215 0.000 1.422 181 Y CB 0.694 39.317 38.460 0.270 0.000 1.271 181 Y HN 0.196 nan 8.280 nan 0.000 0.550 182 D N 2.584 123.168 120.400 0.308 0.000 2.133 182 D HA -0.167 4.474 4.640 0.000 0.000 0.195 182 D C 2.121 178.543 176.300 0.203 0.000 0.997 182 D CA 1.693 55.827 54.000 0.222 0.000 0.840 182 D CB -0.418 40.487 40.800 0.174 0.000 0.947 182 D HN 0.897 nan 8.370 nan 0.000 0.452 183 G N -0.093 108.828 108.800 0.201 0.000 2.776 183 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 183 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 183 G C 1.426 176.329 174.900 0.005 0.000 1.145 183 G CA -0.018 45.138 45.100 0.093 0.000 0.791 183 G HN 0.273 nan 8.290 nan 0.000 0.530 184 L N -1.301 119.974 121.223 0.087 0.000 2.509 184 L HA 0.390 4.730 4.340 0.000 0.000 0.222 184 L C 0.071 176.999 176.870 0.097 0.000 1.123 184 L CA 0.036 54.866 54.840 -0.017 0.000 0.856 184 L CB 0.292 42.377 42.059 0.043 0.000 0.985 184 L HN 0.159 nan 8.230 nan 0.000 0.456 185 F N 1.071 121.007 119.950 -0.024 0.000 3.152 185 F HA 0.464 4.991 4.527 0.000 0.000 0.367 185 F C -0.484 175.321 175.800 0.009 0.000 1.272 185 F CA -0.795 57.196 58.000 -0.015 0.000 1.172 185 F CB 0.447 39.484 39.000 0.063 0.000 1.552 185 F HN -0.235 nan 8.300 nan 0.000 0.616 186 R N 2.907 123.257 120.500 -0.251 0.000 3.045 186 R HA 0.609 4.949 4.340 0.000 0.000 0.245 186 R C -1.114 175.018 176.300 -0.281 0.000 1.333 186 R CA -0.832 55.127 56.100 -0.234 0.000 1.036 186 R CB 2.033 32.249 30.300 -0.139 0.000 1.340 186 R HN 0.710 nan 8.270 nan 0.000 0.488 187 Q N -0.731 118.971 119.800 -0.164 0.000 2.456 187 Q HA 0.436 4.776 4.340 0.000 0.000 0.284 187 Q C -0.881 175.100 176.000 -0.032 0.000 1.061 187 Q CA -0.907 54.834 55.803 -0.103 0.000 0.799 187 Q CB 1.722 30.433 28.738 -0.045 0.000 1.445 187 Q HN 0.614 nan 8.270 nan 0.000 0.411 188 T N -1.065 113.509 114.554 0.035 0.000 2.856 188 T HA 0.094 4.445 4.350 0.000 0.000 0.306 188 T C 0.995 175.739 174.700 0.073 0.000 1.062 188 T CA 0.338 62.497 62.100 0.098 0.000 1.083 188 T CB 0.764 69.754 68.868 0.205 0.000 0.984 188 T HN 0.618 nan 8.240 nan 0.000 0.542 189 T N 1.490 116.092 114.554 0.079 0.000 2.759 189 T HA -0.139 4.211 4.350 0.000 0.000 0.269 189 T C 1.590 176.321 174.700 0.052 0.000 1.042 189 T CA 1.797 63.934 62.100 0.061 0.000 1.140 189 T CB -0.582 68.327 68.868 0.069 0.000 0.864 189 T HN 0.941 nan 8.240 nan 0.000 0.455 190 D N 0.513 120.950 120.400 0.063 0.000 2.363 190 D HA 0.130 4.770 4.640 0.000 0.000 0.226 190 D C 1.566 177.874 176.300 0.012 0.000 1.020 190 D CA 0.848 54.873 54.000 0.041 0.000 0.892 190 D CB -0.868 39.963 40.800 0.051 0.000 0.900 190 D HN 0.466 nan 8.370 nan 0.000 0.531 191 G N 0.656 109.467 108.800 0.018 0.000 2.189 191 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 191 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 191 G C 1.188 176.047 174.900 -0.069 0.000 0.975 191 G CA 0.564 45.667 45.100 0.004 0.000 0.644 191 G HN 0.360 nan 8.290 nan 0.000 0.537 192 K N -0.777 119.521 120.400 -0.171 0.000 2.305 192 K HA 0.282 4.602 4.320 0.000 0.000 0.199 192 K C 0.392 176.507 176.600 -0.809 0.000 1.047 192 K CA 0.571 56.563 56.287 -0.492 0.000 0.976 192 K CB 0.161 32.270 32.500 -0.652 0.000 0.765 192 K HN 0.467 nan 8.250 nan 0.000 0.474 193 F N 0.213 120.130 119.950 -0.056 0.000 2.540 193 F HA 0.427 4.954 4.527 0.000 0.000 0.317 193 F C 0.216 175.926 175.800 -0.151 0.000 1.104 193 F CA -1.050 56.892 58.000 -0.098 0.000 0.913 193 F CB 1.466 40.426 39.000 -0.067 0.000 1.170 193 F HN -0.320 nan 8.300 nan 0.000 0.450 194 I N 3.403 123.949 120.570 -0.040 0.000 2.396 194 I HA 0.447 4.617 4.170 0.000 0.000 0.292 194 I C -0.809 175.236 176.117 -0.120 0.000 0.999 194 I CA -0.773 60.430 61.300 -0.162 0.000 1.310 194 I CB 1.382 39.227 38.000 -0.258 0.000 1.404 194 I HN 0.224 nan 8.210 nan 0.000 0.496 195 V N 7.195 126.985 119.914 -0.208 0.000 2.483 195 V HA 0.485 4.605 4.120 0.000 0.000 0.297 195 V C -0.472 175.498 176.094 -0.207 0.000 1.027 195 V CA -0.591 61.530 62.300 -0.298 0.000 0.855 195 V CB 1.554 33.017 31.823 -0.601 0.000 0.995 195 V HN 0.544 nan 8.190 nan 0.000 0.424 196 L N 2.258 123.416 121.223 -0.108 0.000 2.393 196 L HA 0.886 5.226 4.340 0.000 0.000 0.260 196 L C -0.674 176.149 176.870 -0.079 0.000 1.002 196 L CA -0.979 53.867 54.840 0.010 0.000 0.818 196 L CB 1.915 44.090 42.059 0.193 0.000 1.369 196 L HN 0.475 nan 8.230 nan 0.000 0.412 197 Q N 1.763 121.476 119.800 -0.146 0.000 2.279 197 Q HA 0.456 4.796 4.340 0.000 0.000 0.256 197 Q C -1.170 174.749 176.000 -0.136 0.000 0.937 197 Q CA 0.249 55.905 55.803 -0.245 0.000 0.933 197 Q CB 0.844 29.248 28.738 -0.556 0.000 1.189 197 Q HN 0.715 nan 8.270 nan 0.000 0.417 198 N N 2.100 120.772 118.700 -0.047 0.000 2.456 198 N HA 0.758 5.498 4.740 0.000 0.000 0.296 198 N C -1.530 174.047 175.510 0.111 0.000 1.102 198 N CA -0.266 52.804 53.050 0.033 0.000 0.924 198 N CB 1.896 40.426 38.487 0.071 0.000 1.186 198 N HN 0.622 nan 8.380 nan 0.000 0.492 199 A N 0.220 123.127 122.820 0.145 0.000 2.509 199 A HA 0.419 4.739 4.320 0.000 0.000 0.282 199 A C 0.111 177.781 177.584 0.144 0.000 1.054 199 A CA -0.570 51.597 52.037 0.217 0.000 0.820 199 A CB 0.292 19.523 19.000 0.386 0.000 1.333 199 A HN 0.614 nan 8.150 nan 0.000 0.409 200 S N 1.671 117.437 115.700 0.109 0.000 2.649 200 S HA 0.232 4.702 4.470 0.000 0.000 0.246 200 S C -0.667 173.971 174.600 0.063 0.000 1.057 200 S CA 0.527 58.774 58.200 0.078 0.000 1.051 200 S CB -0.288 62.946 63.200 0.057 0.000 1.018 200 S HN 0.583 nan 8.310 nan 0.000 0.569 201 P HA 0.514 nan 4.420 nan 0.000 0.267 201 P C 0.205 177.553 177.300 0.080 0.000 1.289 201 P CA -0.038 63.105 63.100 0.071 0.000 0.866 201 P CB 0.090 31.817 31.700 0.044 0.000 1.309 202 A N 1.436 124.298 122.820 0.071 0.000 2.546 202 A HA 0.375 4.695 4.320 0.000 0.000 0.243 202 A C 0.663 178.311 177.584 0.108 0.000 1.063 202 A CA 0.338 52.420 52.037 0.075 0.000 0.757 202 A CB -0.277 18.758 19.000 0.059 0.000 0.991 202 A HN 0.376 nan 8.150 nan 0.000 0.503 203 T N 0.339 114.966 114.554 0.122 0.000 2.824 203 T HA 0.772 5.122 4.350 0.000 0.000 0.280 203 T C -0.123 174.650 174.700 0.121 0.000 0.995 203 T CA 0.057 62.255 62.100 0.164 0.000 1.009 203 T CB 1.252 70.265 68.868 0.243 0.000 0.955 203 T HN 1.754 nan 8.240 nan 0.000 0.452 204 S N 1.589 117.354 115.700 0.108 0.000 2.636 204 S HA 0.640 5.110 4.470 0.000 0.000 0.266 204 S C -1.430 173.206 174.600 0.061 0.000 1.147 204 S CA -1.191 57.061 58.200 0.087 0.000 0.815 204 S CB 0.609 63.863 63.200 0.090 0.000 1.119 204 S HN 0.787 nan 8.310 nan 0.000 0.470 205 I N 1.259 121.862 120.570 0.056 0.000 2.377 205 I HA 0.606 4.776 4.170 0.000 0.000 0.293 205 I C 0.726 176.853 176.117 0.017 0.000 0.987 205 I CA -0.570 60.737 61.300 0.012 0.000 1.185 205 I CB 1.725 39.743 38.000 0.030 0.000 1.341 205 I HN 0.930 nan 8.210 nan 0.000 0.455 206 G N 6.903 115.715 108.800 0.020 0.000 2.389 206 G HA2 0.665 4.625 3.960 0.000 0.000 0.328 206 G HA3 0.665 4.625 3.960 0.000 0.000 0.328 206 G C -0.696 174.095 174.900 -0.182 0.000 1.133 206 G CA -0.371 44.721 45.100 -0.013 0.000 0.891 206 G HN 0.338 nan 8.290 nan 0.000 0.485 207 I N 1.559 121.875 120.570 -0.424 0.000 2.436 207 I HA 0.335 4.506 4.170 0.000 0.000 0.289 207 I C -0.452 175.496 176.117 -0.282 0.000 1.010 207 I CA -0.938 60.191 61.300 -0.285 0.000 1.098 207 I CB 1.484 39.322 38.000 -0.269 0.000 1.266 207 I HN 0.055 nan 8.210 nan 0.000 0.434 208 V N 4.888 124.771 119.914 -0.051 0.000 2.448 208 V HA 0.277 4.397 4.120 0.000 0.000 0.295 208 V C -0.145 176.027 176.094 0.130 0.000 1.025 208 V CA -0.653 61.666 62.300 0.032 0.000 0.859 208 V CB 2.147 34.001 31.823 0.052 0.000 0.988 208 V HN 0.646 nan 8.190 nan 0.000 0.431 209 D N 4.018 124.501 120.400 0.139 0.000 2.339 209 D HA 0.191 4.831 4.640 0.000 0.000 0.241 209 D C 0.823 177.072 176.300 -0.086 0.000 1.183 209 D CA 0.036 54.078 54.000 0.069 0.000 0.859 209 D CB 1.992 42.882 40.800 0.149 0.000 1.067 209 D HN 0.232 nan 8.370 nan 0.000 0.484 210 V N 4.659 124.447 119.914 -0.210 0.000 2.307 210 V HA -0.212 3.908 4.120 0.000 0.000 0.245 210 V C 2.476 178.497 176.094 -0.121 0.000 1.045 210 V CA 2.050 64.238 62.300 -0.188 0.000 1.024 210 V CB -0.704 30.985 31.823 -0.223 0.000 0.651 210 V HN 0.724 nan 8.190 nan 0.000 0.449 211 A N -0.217 122.516 122.820 -0.144 0.000 1.892 211 A HA -0.280 4.041 4.320 0.000 0.000 0.218 211 A C 2.262 179.814 177.584 -0.054 0.000 1.188 211 A CA 2.230 54.212 52.037 -0.092 0.000 0.631 211 A CB -0.441 18.496 19.000 -0.106 0.000 0.822 211 A HN 0.552 nan 8.150 nan 0.000 0.447 212 K N -1.908 118.466 120.400 -0.044 0.000 2.365 212 K HA 0.182 4.503 4.320 0.000 0.000 0.197 212 K C 0.988 177.587 176.600 -0.002 0.000 1.042 212 K CA 0.487 56.767 56.287 -0.011 0.000 0.987 212 K CB -0.095 32.413 32.500 0.013 0.000 0.779 212 K HN 0.720 nan 8.250 nan 0.000 0.484 213 G N 2.782 111.575 108.800 -0.010 0.000 2.246 213 G HA2 -0.196 3.765 3.960 0.000 0.000 0.273 213 G HA3 -0.196 3.765 3.960 0.000 0.000 0.273 213 G C -0.898 174.026 174.900 0.039 0.000 1.055 213 G CA 0.292 45.395 45.100 0.005 0.000 0.851 213 G HN 0.253 nan 8.290 nan 0.000 0.500 214 D N -1.488 118.945 120.400 0.055 0.000 2.819 214 D HA 0.398 5.038 4.640 0.000 0.000 0.232 214 D C -0.444 175.938 176.300 0.137 0.000 1.160 214 D CA -0.634 53.423 54.000 0.095 0.000 0.858 214 D CB 1.020 41.867 40.800 0.078 0.000 1.610 214 D HN 0.116 nan 8.370 nan 0.000 0.481 215 Y N 1.725 122.048 120.300 0.038 0.000 2.436 215 Y HA 0.221 4.771 4.550 0.000 0.000 0.336 215 Y C 1.190 177.113 175.900 0.039 0.000 1.049 215 Y CA 0.303 58.427 58.100 0.039 0.000 1.294 215 Y CB 0.595 39.074 38.460 0.032 0.000 1.179 215 Y HN 0.192 nan 8.280 nan 0.000 0.520 216 V N 0.940 120.730 119.914 -0.205 0.000 3.604 216 V HA 0.462 4.583 4.120 0.000 0.000 0.277 216 V C -0.102 175.884 176.094 -0.179 0.000 1.399 216 V CA 0.194 62.430 62.300 -0.107 0.000 1.034 216 V CB 0.593 32.402 31.823 -0.023 0.000 0.824 216 V HN 0.628 nan 8.190 nan 0.000 0.439 217 E N 0.567 120.538 120.200 -0.382 0.000 2.375 217 E HA 0.434 4.784 4.350 0.000 0.000 0.280 217 E C -2.141 174.271 176.600 -0.314 0.000 0.972 217 E CA -0.197 56.048 56.400 -0.259 0.000 0.782 217 E CB 2.643 32.218 29.700 -0.209 0.000 1.229 217 E HN 0.336 nan 8.360 nan 0.000 0.439 218 D N 2.172 122.521 120.400 -0.085 0.000 2.542 218 D HA 0.254 4.894 4.640 0.000 0.000 0.252 218 D C -0.935 175.380 176.300 0.026 0.000 1.222 218 D CA -0.451 53.566 54.000 0.029 0.000 0.895 218 D CB 1.706 42.604 40.800 0.163 0.000 1.207 218 D HN 0.063 nan 8.370 nan 0.000 0.558 219 V N 4.461 124.394 119.914 0.033 0.000 2.313 219 V HA 0.068 4.188 4.120 0.000 0.000 0.252 219 V C 1.714 177.836 176.094 0.046 0.000 1.112 219 V CA -0.054 62.269 62.300 0.039 0.000 0.984 219 V CB 0.550 32.422 31.823 0.081 0.000 1.157 219 V HN 0.580 nan 8.190 nan 0.000 0.493 220 T N 3.217 117.791 114.554 0.034 0.000 2.833 220 T HA -0.178 4.172 4.350 0.000 0.000 0.269 220 T C 2.096 176.814 174.700 0.030 0.000 1.054 220 T CA 1.631 63.752 62.100 0.035 0.000 1.135 220 T CB -0.017 68.866 68.868 0.026 0.000 0.869 220 T HN 0.783 nan 8.240 nan 0.000 0.466 221 A N 1.243 124.074 122.820 0.018 0.000 2.076 221 A HA 0.156 4.476 4.320 0.000 0.000 0.220 221 A C 2.392 179.990 177.584 0.023 0.000 1.160 221 A CA 1.540 53.582 52.037 0.009 0.000 0.653 221 A CB -0.701 18.291 19.000 -0.012 0.000 0.801 221 A HN 0.518 nan 8.150 nan 0.000 0.455 222 A N -0.717 122.130 122.820 0.045 0.000 2.251 222 A HA 0.582 4.902 4.320 0.000 0.000 0.209 222 A C 1.256 178.888 177.584 0.079 0.000 1.187 222 A CA 0.573 52.650 52.037 0.067 0.000 0.823 222 A CB -0.829 18.228 19.000 0.095 0.000 0.846 222 A HN 1.018 nan 8.150 nan 0.000 0.486 223 A N -0.734 122.126 122.820 0.067 0.000 2.546 223 A HA 0.422 4.742 4.320 0.000 0.000 0.243 223 A C 1.639 179.262 177.584 0.066 0.000 1.063 223 A CA 0.705 52.785 52.037 0.072 0.000 0.757 223 A CB -0.639 18.392 19.000 0.052 0.000 0.991 223 A HN 1.954 nan 8.150 nan 0.000 0.503 224 G N 0.634 109.483 108.800 0.083 0.000 2.176 224 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 224 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 224 G C 0.346 175.296 174.900 0.082 0.000 0.979 224 G CA 0.310 45.446 45.100 0.060 0.000 0.641 224 G HN 1.196 nan 8.290 nan 0.000 0.530 225 c N -0.754 117.927 118.600 0.134 0.000 2.564 225 c HA 0.933 5.503 4.570 0.000 0.000 0.381 225 c C 0.074 174.366 174.090 0.336 0.000 1.297 225 c CA -0.840 55.592 56.329 0.171 0.000 1.846 225 c CB 1.613 44.194 42.510 0.119 0.000 2.198 225 c HN 0.524 nan 8.230 nan 0.000 0.507 226 W N 1.111 122.421 121.300 0.017 0.000 3.405 226 W HA 0.474 5.134 4.660 0.000 0.000 0.329 226 W C -0.559 175.976 176.519 0.028 0.000 1.142 226 W CA 0.252 57.606 57.345 0.015 0.000 1.235 226 W CB 1.653 31.107 29.460 -0.010 0.000 1.341 226 W HN 1.234 nan 8.180 nan 0.000 0.481 227 S N 1.853 117.271 115.700 -0.470 0.000 3.656 227 S HA -0.165 4.305 4.470 0.000 0.000 0.764 227 S C -1.863 172.673 174.600 -0.107 0.000 1.134 227 S CA -0.303 57.695 58.200 -0.337 0.000 1.138 227 S CB -1.105 61.994 63.200 -0.168 0.000 0.596 227 S HN 0.891 nan 8.310 nan 0.000 0.459 228 V N 2.090 121.954 119.914 -0.083 0.000 2.444 228 V HA 0.683 4.803 4.120 0.000 0.000 0.294 228 V C -0.154 175.959 176.094 0.032 0.000 1.022 228 V CA -0.519 61.753 62.300 -0.046 0.000 0.850 228 V CB 1.304 32.995 31.823 -0.221 0.000 0.992 228 V HN 0.785 nan 8.190 nan 0.000 0.426 229 I N 7.460 128.095 120.570 0.108 0.000 2.405 229 I HA 0.420 4.590 4.170 0.000 0.000 0.280 229 I C -2.449 173.710 176.117 0.069 0.000 1.027 229 I CA -1.808 59.554 61.300 0.103 0.000 1.161 229 I CB 1.656 39.754 38.000 0.163 0.000 1.300 229 I HN 0.429 nan 8.210 nan 0.000 0.463 230 P HA 0.118 nan 4.420 nan 0.000 0.269 230 P C -0.962 176.307 177.300 -0.050 0.000 1.215 230 P CA -0.405 62.726 63.100 0.051 0.000 0.780 230 P CB 0.448 32.173 31.700 0.042 0.000 0.898 231 Q N 3.368 123.100 119.800 -0.113 0.000 2.360 231 Q HA 0.176 4.516 4.340 0.000 0.000 0.254 231 Q C -1.702 174.354 176.000 0.092 0.000 0.975 231 Q CA -1.594 54.078 55.803 -0.217 0.000 0.912 231 Q CB 0.787 29.295 28.738 -0.384 0.000 1.212 231 Q HN 0.344 nan 8.270 nan 0.000 0.452 232 P HA -0.137 nan 4.420 nan 0.000 0.230 232 P C 0.449 177.841 177.300 0.153 0.000 1.158 232 P CA 0.951 64.148 63.100 0.161 0.000 0.769 232 P CB 0.238 32.031 31.700 0.155 0.000 0.807 233 N N -0.848 117.983 118.700 0.218 0.000 2.336 233 N HA -0.002 4.739 4.740 0.000 0.000 0.189 233 N C 0.278 175.860 175.510 0.120 0.000 1.113 233 N CA 0.229 53.372 53.050 0.155 0.000 0.858 233 N CB 0.003 38.588 38.487 0.163 0.000 0.970 233 N HN 0.085 nan 8.380 nan 0.000 0.471 234 R N -0.006 120.559 120.500 0.108 0.000 2.725 234 R HA 0.327 4.667 4.340 0.000 0.000 0.277 234 R C -1.923 174.419 176.300 0.069 0.000 0.987 234 R CA -1.623 54.522 56.100 0.075 0.000 0.901 234 R CB 2.275 32.610 30.300 0.058 0.000 1.207 234 R HN -0.086 nan 8.270 nan 0.000 0.463 235 P HA -0.128 nan 4.420 nan 0.000 0.217 235 P C -0.151 177.214 177.300 0.110 0.000 1.151 235 P CA 1.318 64.465 63.100 0.079 0.000 0.828 235 P CB 0.319 32.063 31.700 0.074 0.000 0.788 236 R N -1.592 118.969 120.500 0.101 0.000 2.583 236 R HA 0.542 4.882 4.340 0.000 0.000 0.282 236 R C -0.818 175.527 176.300 0.075 0.000 1.288 236 R CA -0.313 55.867 56.100 0.134 0.000 1.415 236 R CB -0.106 30.294 30.300 0.167 0.000 1.331 236 R HN -0.212 nan 8.270 nan 0.000 0.719 237 S N 1.327 117.063 115.700 0.060 0.000 2.542 237 S HA 0.817 5.287 4.470 0.000 0.000 0.293 237 S C -0.919 173.694 174.600 0.021 0.000 1.089 237 S CA -0.674 57.488 58.200 -0.063 0.000 0.961 237 S CB 1.286 64.423 63.200 -0.104 0.000 1.062 237 S HN 0.416 nan 8.310 nan 0.000 0.483 238 F N -0.731 119.149 119.950 -0.118 0.000 2.711 238 F HA 0.802 5.329 4.527 0.000 0.000 0.313 238 F C -1.219 174.502 175.800 -0.131 0.000 1.141 238 F CA -1.371 56.548 58.000 -0.135 0.000 0.941 238 F CB 1.045 39.991 39.000 -0.091 0.000 1.349 238 F HN 0.376 nan 8.300 nan 0.000 0.464 239 M N 1.187 120.841 119.600 0.091 0.000 2.716 239 M HA 0.664 5.144 4.480 0.000 0.000 0.307 239 M C -0.785 175.617 176.300 0.170 0.000 1.223 239 M CA -0.764 54.556 55.300 0.034 0.000 0.871 239 M CB 2.560 35.150 32.600 -0.016 0.000 1.739 239 M HN 0.854 nan 8.290 nan 0.000 0.475 240 T N 0.843 115.464 114.554 0.113 0.000 2.896 240 T HA 0.722 5.072 4.350 0.000 0.000 0.297 240 T C -1.431 173.314 174.700 0.074 0.000 1.108 240 T CA -0.641 61.526 62.100 0.113 0.000 1.004 240 T CB 1.136 70.082 68.868 0.130 0.000 1.159 240 T HN 0.537 nan 8.240 nan 0.000 0.499 241 I N 2.792 123.410 120.570 0.079 0.000 2.331 241 I HA 0.385 4.555 4.170 0.000 0.000 0.292 241 I C 0.224 176.396 176.117 0.091 0.000 0.998 241 I CA -0.651 60.684 61.300 0.058 0.000 1.267 241 I CB 0.883 38.897 38.000 0.024 0.000 1.386 241 I HN 0.564 nan 8.210 nan 0.000 0.476 242 c N 3.752 122.381 118.600 0.048 0.000 2.358 242 c HA 0.385 4.955 4.570 0.000 0.000 0.354 242 c C 1.831 175.907 174.090 -0.023 0.000 1.183 242 c CA -0.475 55.866 56.329 0.020 0.000 2.150 242 c CB 1.205 43.710 42.510 -0.008 0.000 2.361 242 c HN 1.002 nan 8.230 nan 0.000 0.535 243 G N 0.452 109.233 108.800 -0.032 0.000 2.679 243 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 243 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 243 G C 0.671 175.486 174.900 -0.142 0.000 1.137 243 G CA 0.917 45.973 45.100 -0.072 0.000 0.787 243 G HN 0.928 nan 8.290 nan 0.000 0.534 244 D N -1.575 118.729 120.400 -0.159 0.000 2.349 244 D HA 0.247 4.888 4.640 0.000 0.000 0.214 244 D C 1.653 177.742 176.300 -0.352 0.000 1.063 244 D CA 0.350 54.225 54.000 -0.208 0.000 0.847 244 D CB -0.283 40.433 40.800 -0.140 0.000 0.933 244 D HN 0.313 nan 8.370 nan 0.000 0.513 245 G N -1.116 107.377 108.800 -0.511 0.000 2.175 245 G HA2 -0.124 3.836 3.960 0.000 0.000 0.244 245 G HA3 -0.124 3.836 3.960 0.000 0.000 0.244 245 G C 0.580 175.152 174.900 -0.546 0.000 0.982 245 G CA -0.059 44.419 45.100 -1.036 0.000 0.641 245 G HN 0.811 nan 8.290 nan 0.000 0.527 246 G N -0.926 107.725 108.800 -0.248 0.000 2.613 246 G HA2 0.764 4.724 3.960 0.000 0.000 0.303 246 G HA3 0.764 4.724 3.960 0.000 0.000 0.303 246 G C -0.383 174.497 174.900 -0.032 0.000 1.312 246 G CA -1.033 44.007 45.100 -0.101 0.000 1.036 246 G HN 0.681 nan 8.290 nan 0.000 0.513 247 L N -0.307 120.914 121.223 -0.003 0.000 2.346 247 L HA 0.511 4.852 4.340 0.000 0.000 0.274 247 L C -0.898 175.971 176.870 -0.002 0.000 1.007 247 L CA -0.885 53.962 54.840 0.012 0.000 0.818 247 L CB 2.083 44.167 42.059 0.042 0.000 1.284 247 L HN 0.341 nan 8.230 nan 0.000 0.424 248 L N 1.841 123.060 121.223 -0.006 0.000 2.296 248 L HA 0.554 4.894 4.340 0.000 0.000 0.286 248 L C -0.266 176.559 176.870 -0.075 0.000 1.023 248 L CA 0.415 55.235 54.840 -0.034 0.000 0.812 248 L CB 1.715 43.761 42.059 -0.023 0.000 1.223 248 L HN 0.507 nan 8.230 nan 0.000 0.421 249 T N 6.311 120.796 114.554 -0.116 0.000 2.795 249 T HA 0.592 4.942 4.350 0.000 0.000 0.282 249 T C -0.342 174.180 174.700 -0.297 0.000 0.980 249 T CA -0.267 61.710 62.100 -0.205 0.000 1.012 249 T CB 0.860 69.639 68.868 -0.148 0.000 0.936 249 T HN 0.316 nan 8.240 nan 0.000 0.457 250 I N 4.016 124.251 120.570 -0.559 0.000 2.406 250 I HA 0.382 4.552 4.170 0.000 0.000 0.290 250 I C -0.281 175.464 176.117 -0.619 0.000 0.999 250 I CA -0.904 60.007 61.300 -0.649 0.000 1.124 250 I CB 1.712 39.106 38.000 -1.011 0.000 1.289 250 I HN 0.542 nan 8.210 nan 0.000 0.441 251 N N 7.409 125.901 118.700 -0.345 0.000 2.443 251 N HA 0.496 5.236 4.740 0.000 0.000 0.269 251 N C -0.652 174.751 175.510 -0.179 0.000 0.985 251 N CA -0.491 52.424 53.050 -0.225 0.000 0.921 251 N CB 2.600 41.001 38.487 -0.143 0.000 1.195 251 N HN 0.427 nan 8.380 nan 0.000 0.492 252 L N 0.821 121.953 121.223 -0.152 0.000 2.357 252 L HA 0.501 4.841 4.340 0.000 0.000 0.273 252 L C 1.542 178.334 176.870 -0.129 0.000 1.080 252 L CA -0.774 53.962 54.840 -0.174 0.000 0.803 252 L CB 0.902 42.795 42.059 -0.277 0.000 1.174 252 L HN 0.443 nan 8.230 nan 0.000 0.443 253 G N 0.496 109.219 108.800 -0.130 0.000 2.621 253 G HA2 0.112 4.072 3.960 0.000 0.000 0.271 253 G HA3 0.112 4.072 3.960 0.000 0.000 0.271 253 G C 0.484 175.367 174.900 -0.029 0.000 1.236 253 G CA -0.377 44.685 45.100 -0.064 0.000 0.958 253 G HN 0.807 nan 8.290 nan 0.000 0.512 254 E N -0.143 120.089 120.200 0.054 0.000 2.338 254 E HA -0.125 4.225 4.350 0.000 0.000 0.197 254 E C 1.317 178.063 176.600 0.243 0.000 1.007 254 E CA 1.082 57.578 56.400 0.161 0.000 0.849 254 E CB 0.170 29.933 29.700 0.106 0.000 0.774 254 E HN 0.630 nan 8.360 nan 0.000 0.506 255 D N -0.833 119.635 120.400 0.114 0.000 2.340 255 D HA 0.022 4.662 4.640 0.000 0.000 0.220 255 D C 1.304 177.615 176.300 0.020 0.000 1.039 255 D CA 0.686 54.756 54.000 0.117 0.000 0.866 255 D CB 0.193 41.017 40.800 0.040 0.000 0.913 255 D HN 0.157 nan 8.370 nan 0.000 0.523 256 G N 0.202 108.793 108.800 -0.349 0.000 2.179 256 G HA2 -0.289 3.672 3.960 0.000 0.000 0.260 256 G HA3 -0.289 3.672 3.960 0.000 0.000 0.260 256 G C 0.227 174.855 174.900 -0.453 0.000 0.977 256 G CA 0.225 44.747 45.100 -0.963 0.000 0.641 256 G HN 0.438 nan 8.290 nan 0.000 0.533 257 K N 0.055 120.307 120.400 -0.247 0.000 2.090 257 K HA 0.554 4.874 4.320 0.000 0.000 0.250 257 K C 0.562 177.072 176.600 -0.150 0.000 1.004 257 K CA -0.728 55.462 56.287 -0.161 0.000 0.919 257 K CB 1.863 34.307 32.500 -0.094 0.000 1.045 257 K HN 0.025 nan 8.250 nan 0.000 0.471 258 V N 2.275 122.121 119.914 -0.113 0.000 2.446 258 V HA -0.023 4.097 4.120 0.000 0.000 0.276 258 V C 1.080 177.119 176.094 -0.092 0.000 1.030 258 V CA 0.418 62.653 62.300 -0.108 0.000 1.033 258 V CB 0.478 32.248 31.823 -0.087 0.000 0.993 258 V HN 0.973 nan 8.190 nan 0.000 0.477 259 A N 4.456 127.217 122.820 -0.098 0.000 1.956 259 A HA 0.372 4.692 4.320 0.000 0.000 0.212 259 A C 1.026 178.569 177.584 -0.068 0.000 1.188 259 A CA 0.892 52.885 52.037 -0.073 0.000 0.675 259 A CB 0.158 19.118 19.000 -0.067 0.000 0.845 259 A HN 0.991 nan 8.150 nan 0.000 0.455 260 S N -1.460 114.188 115.700 -0.087 0.000 2.615 260 S HA 0.590 5.060 4.470 0.000 0.000 0.269 260 S C -1.106 173.429 174.600 -0.108 0.000 1.161 260 S CA -0.334 57.818 58.200 -0.080 0.000 0.817 260 S CB 1.105 64.266 63.200 -0.064 0.000 1.131 260 S HN 0.861 nan 8.310 nan 0.000 0.467 261 Q N -0.299 119.446 119.800 -0.092 0.000 2.482 261 Q HA 0.786 5.127 4.340 0.000 0.000 0.286 261 Q C -1.638 174.315 176.000 -0.077 0.000 1.007 261 Q CA -0.938 54.800 55.803 -0.107 0.000 0.801 261 Q CB 1.862 30.540 28.738 -0.100 0.000 1.455 261 Q HN 1.323 nan 8.270 nan 0.000 0.398 262 S N 0.531 116.184 115.700 -0.078 0.000 2.537 262 S HA 0.677 5.147 4.470 0.000 0.000 0.270 262 S C -1.255 173.319 174.600 -0.043 0.000 1.142 262 S CA -1.043 57.128 58.200 -0.050 0.000 0.870 262 S CB 1.984 65.162 63.200 -0.037 0.000 1.112 262 S HN 0.705 nan 8.310 nan 0.000 0.466 263 R N 1.450 121.933 120.500 -0.029 0.000 2.445 263 R HA 0.647 4.987 4.340 0.000 0.000 0.308 263 R C 0.263 176.558 176.300 -0.010 0.000 0.961 263 R CA -0.557 55.530 56.100 -0.022 0.000 0.862 263 R CB 1.969 32.254 30.300 -0.026 0.000 1.144 263 R HN 0.920 nan 8.270 nan 0.000 0.447 264 S N 2.128 117.828 115.700 -0.000 0.000 2.624 264 S HA 0.232 4.702 4.470 0.000 0.000 0.263 264 S C 0.202 174.805 174.600 0.004 0.000 1.287 264 S CA -0.736 57.473 58.200 0.016 0.000 0.990 264 S CB 0.969 64.193 63.200 0.041 0.000 0.950 264 S HN 0.400 nan 8.310 nan 0.000 0.561 265 K N 0.488 120.897 120.400 0.014 0.000 2.286 265 K HA 0.056 4.376 4.320 0.000 0.000 0.256 265 K C 0.425 177.019 176.600 -0.009 0.000 0.999 265 K CA -0.201 56.088 56.287 0.004 0.000 0.908 265 K CB 0.153 32.665 32.500 0.020 0.000 0.981 265 K HN 0.664 nan 8.250 nan 0.000 0.500 266 Q N 1.818 121.596 119.800 -0.037 0.000 2.274 266 Q HA -0.082 4.258 4.340 0.000 0.000 0.280 266 Q C 0.601 176.580 176.000 -0.035 0.000 1.047 266 Q CA 0.232 55.983 55.803 -0.087 0.000 0.907 266 Q CB 0.657 29.323 28.738 -0.119 0.000 1.171 266 Q HN 0.566 nan 8.270 nan 0.000 0.381 267 M N 5.081 124.658 119.600 -0.040 0.000 2.429 267 M HA 0.155 4.635 4.480 0.000 0.000 0.265 267 M C -0.618 175.715 176.300 0.054 0.000 1.120 267 M CA 0.723 56.080 55.300 0.095 0.000 1.173 267 M CB 0.573 33.277 32.600 0.173 0.000 1.343 267 M HN 0.590 nan 8.290 nan 0.000 0.464 268 F N -1.751 118.012 119.950 -0.313 0.000 2.613 268 F HA 0.608 5.135 4.527 0.000 0.000 0.314 268 F C -0.611 175.035 175.800 -0.256 0.000 1.075 268 F CA -1.342 56.358 58.000 -0.500 0.000 0.945 268 F CB 1.008 39.417 39.000 -0.985 0.000 1.310 268 F HN -0.271 nan 8.300 nan 0.000 0.467 269 S N 1.709 117.332 115.700 -0.128 0.000 2.448 269 S HA 0.267 4.737 4.470 0.000 0.000 0.279 269 S C 0.803 175.335 174.600 -0.113 0.000 1.195 269 S CA -0.554 57.557 58.200 -0.148 0.000 1.051 269 S CB 0.703 63.894 63.200 -0.015 0.000 0.948 269 S HN 0.627 nan 8.310 nan 0.000 0.493 270 V N 5.678 125.416 119.914 -0.294 0.000 2.343 270 V HA -0.135 3.985 4.120 0.000 0.000 0.247 270 V C 2.960 179.001 176.094 -0.089 0.000 1.051 270 V CA 2.512 64.715 62.300 -0.162 0.000 1.036 270 V CB -1.322 30.358 31.823 -0.239 0.000 0.654 270 V HN 0.934 nan 8.190 nan 0.000 0.451 271 K N -0.381 119.965 120.400 -0.089 0.000 2.062 271 K HA -0.181 4.140 4.320 0.000 0.000 0.205 271 K C 1.762 178.355 176.600 -0.013 0.000 1.051 271 K CA 1.769 58.018 56.287 -0.063 0.000 0.941 271 K CB -0.655 31.811 32.500 -0.056 0.000 0.719 271 K HN 0.580 nan 8.250 nan 0.000 0.440 272 D N -0.366 120.045 120.400 0.019 0.000 2.271 272 D HA 0.049 4.689 4.640 0.000 0.000 0.206 272 D C -0.157 176.265 176.300 0.202 0.000 0.967 272 D CA 0.774 54.819 54.000 0.075 0.000 0.867 272 D CB 0.546 41.373 40.800 0.046 0.000 0.960 272 D HN 0.456 nan 8.370 nan 0.000 0.509 273 D N -0.145 120.364 120.400 0.182 0.000 3.118 273 D HA 0.123 4.763 4.640 0.000 0.000 0.286 273 D C -2.721 173.612 176.300 0.055 0.000 1.255 273 D CA -1.495 52.657 54.000 0.254 0.000 0.748 273 D CB 1.055 42.063 40.800 0.346 0.000 1.332 273 D HN -0.100 nan 8.370 nan 0.000 0.575 274 P HA 0.165 nan 4.420 nan 0.000 0.268 274 P C 0.395 177.388 177.300 -0.511 0.000 1.205 274 P CA -0.263 62.607 63.100 -0.384 0.000 0.771 274 P CB 0.749 31.984 31.700 -0.775 0.000 0.858 275 I N -0.701 119.439 120.570 -0.717 0.000 2.499 275 I HA 0.425 4.596 4.170 0.000 0.000 0.296 275 I C 0.040 176.011 176.117 -0.244 0.000 0.992 275 I CA -1.041 59.971 61.300 -0.479 0.000 1.297 275 I CB 0.253 37.801 38.000 -0.753 0.000 1.410 275 I HN 0.006 nan 8.210 nan 0.000 0.507 276 F N 4.108 124.073 119.950 0.025 0.000 2.518 276 F HA 0.202 4.730 4.527 0.000 0.000 0.359 276 F C 1.562 177.427 175.800 0.109 0.000 1.118 276 F CA -0.299 57.765 58.000 0.108 0.000 1.287 276 F CB 0.744 39.827 39.000 0.139 0.000 1.132 276 F HN 0.542 nan 8.300 nan 0.000 0.587 277 I N 0.361 121.094 120.570 0.272 0.000 2.676 277 I HA 0.133 4.303 4.170 0.000 0.000 0.259 277 I C 1.091 177.444 176.117 0.392 0.000 1.194 277 I CA 0.203 61.648 61.300 0.242 0.000 1.473 277 I CB -0.665 37.418 38.000 0.138 0.000 1.096 277 I HN 0.439 nan 8.210 nan 0.000 0.443 278 A N 4.347 127.406 122.820 0.398 0.000 2.484 278 A HA 0.377 4.697 4.320 0.000 0.000 0.268 278 A C -2.230 175.495 177.584 0.234 0.000 1.114 278 A CA -1.045 51.187 52.037 0.325 0.000 0.780 278 A CB -0.766 18.412 19.000 0.296 0.000 1.061 278 A HN 0.258 nan 8.150 nan 0.000 0.505 279 P HA 0.361 nan 4.420 nan 0.000 0.282 279 P C -0.567 176.666 177.300 -0.112 0.000 1.249 279 P CA -0.246 62.721 63.100 -0.221 0.000 0.806 279 P CB 1.425 33.029 31.700 -0.161 0.000 0.984 280 A N 3.834 126.556 122.820 -0.163 0.000 2.478 280 A HA 0.379 4.700 4.320 0.000 0.000 0.327 280 A C -0.418 177.182 177.584 0.027 0.000 1.431 280 A CA -0.447 51.588 52.037 -0.003 0.000 1.014 280 A CB -0.760 18.271 19.000 0.053 0.000 1.143 280 A HN 0.518 nan 8.150 nan 0.000 0.532 281 L N 2.641 123.888 121.223 0.040 0.000 2.272 281 L HA 0.497 4.837 4.340 0.000 0.000 0.289 281 L C -0.347 176.575 176.870 0.087 0.000 1.032 281 L CA -0.056 54.821 54.840 0.062 0.000 0.810 281 L CB 1.025 43.131 42.059 0.078 0.000 1.205 281 L HN 0.659 nan 8.230 nan 0.000 0.422 282 D N 2.346 122.793 120.400 0.077 0.000 2.487 282 D HA 0.183 4.823 4.640 0.000 0.000 0.262 282 D C 0.713 177.040 176.300 0.046 0.000 1.130 282 D CA -0.376 53.650 54.000 0.044 0.000 1.038 282 D CB 1.615 42.425 40.800 0.017 0.000 1.142 282 D HN 0.558 nan 8.370 nan 0.000 0.575 283 K N -0.583 119.822 120.400 0.008 0.000 2.097 283 K HA -0.147 4.173 4.320 0.000 0.000 0.206 283 K C 0.346 176.945 176.600 -0.002 0.000 1.049 283 K CA 1.721 58.028 56.287 0.034 0.000 0.933 283 K CB 0.176 32.681 32.500 0.007 0.000 0.717 283 K HN 0.399 nan 8.250 nan 0.000 0.442 284 D N -0.746 119.492 120.400 -0.271 0.000 2.556 284 D HA 0.046 4.686 4.640 0.000 0.000 0.237 284 D C -0.600 174.843 176.300 -1.428 0.000 1.296 284 D CA -0.379 53.192 54.000 -0.715 0.000 0.807 284 D CB 0.166 40.766 40.800 -0.333 0.000 1.084 284 D HN 0.260 nan 8.370 nan 0.000 0.510 285 K N -1.154 118.612 120.400 -1.058 0.000 2.579 285 K HA 0.794 5.114 4.320 0.000 0.000 0.284 285 K C -1.834 174.610 176.600 -0.261 0.000 0.990 285 K CA -1.159 54.689 56.287 -0.732 0.000 0.880 285 K CB 1.799 34.041 32.500 -0.430 0.000 1.488 285 K HN -0.030 nan 8.250 nan 0.000 0.425 286 A N 1.512 124.235 122.820 -0.162 0.000 2.449 286 A HA 0.620 4.940 4.320 0.000 0.000 0.302 286 A C -1.436 175.831 177.584 -0.528 0.000 1.048 286 A CA -0.785 51.112 52.037 -0.233 0.000 0.708 286 A CB 1.054 20.032 19.000 -0.038 0.000 1.274 286 A HN 0.735 nan 8.150 nan 0.000 0.410 287 H N 0.383 119.277 119.070 -0.293 0.000 2.569 287 H HA 0.679 5.235 4.556 0.000 0.000 0.357 287 H C -1.593 173.421 175.328 -0.522 0.000 1.153 287 H CA -0.207 55.720 56.048 -0.203 0.000 1.193 287 H CB 1.690 31.434 29.762 -0.031 0.000 1.602 287 H HN 0.535 nan 8.280 nan 0.000 0.523 288 F N 0.458 120.529 119.950 0.201 0.000 2.565 288 F HA 0.312 4.839 4.527 0.000 0.000 0.313 288 F C 0.187 176.049 175.800 0.104 0.000 1.091 288 F CA -1.131 56.948 58.000 0.132 0.000 0.915 288 F CB 1.905 40.951 39.000 0.077 0.000 1.208 288 F HN 0.261 nan 8.300 nan 0.000 0.453 289 V N -0.196 119.874 119.914 0.259 0.000 2.713 289 V HA 0.879 4.999 4.120 0.000 0.000 0.307 289 V C -0.136 176.170 176.094 0.353 0.000 1.052 289 V CA -0.632 61.774 62.300 0.176 0.000 0.967 289 V CB 1.341 33.172 31.823 0.013 0.000 1.019 289 V HN 0.857 nan 8.190 nan 0.000 0.459 290 S N 2.402 118.282 115.700 0.301 0.000 2.718 290 S HA 0.481 4.951 4.470 0.000 0.000 0.300 290 S C 0.548 175.354 174.600 0.343 0.000 1.117 290 S CA -0.581 57.794 58.200 0.293 0.000 1.002 290 S CB 1.005 64.373 63.200 0.280 0.000 1.092 290 S HN 0.715 nan 8.310 nan 0.000 0.542 291 Y N -0.403 119.766 120.300 -0.219 0.000 2.384 291 Y HA -0.134 4.417 4.550 0.000 0.000 0.289 291 Y C 0.929 176.595 175.900 -0.389 0.000 1.152 291 Y CA 1.135 58.985 58.100 -0.416 0.000 1.258 291 Y CB -0.198 37.717 38.460 -0.909 0.000 0.979 291 Y HN 0.717 nan 8.280 nan 0.000 0.549 292 Y N -1.216 119.210 120.300 0.210 0.000 2.555 292 Y HA 0.330 4.881 4.550 0.000 0.000 0.259 292 Y C 1.436 177.386 175.900 0.084 0.000 1.179 292 Y CA 0.024 58.196 58.100 0.119 0.000 1.230 292 Y CB 0.836 39.356 38.460 0.100 0.000 1.146 292 Y HN 0.077 nan 8.280 nan 0.000 0.526 293 G N 0.603 109.504 108.800 0.168 0.000 2.132 293 G HA2 -0.257 3.703 3.960 0.000 0.000 0.228 293 G HA3 -0.257 3.703 3.960 0.000 0.000 0.228 293 G C -0.283 174.626 174.900 0.015 0.000 1.000 293 G CA -0.341 44.801 45.100 0.069 0.000 0.693 293 G HN 0.281 nan 8.290 nan 0.000 0.515 294 N N -0.781 117.940 118.700 0.033 0.000 2.476 294 N HA 0.661 5.401 4.740 0.000 0.000 0.275 294 N C -0.023 175.322 175.510 -0.275 0.000 1.190 294 N CA -0.222 52.748 53.050 -0.135 0.000 0.977 294 N CB 1.897 40.341 38.487 -0.071 0.000 1.200 294 N HN 0.151 nan 8.380 nan 0.000 0.515 295 V N 1.642 121.166 119.914 -0.649 0.000 2.487 295 V HA 0.425 4.545 4.120 0.000 0.000 0.298 295 V C -1.049 174.691 176.094 -0.590 0.000 1.028 295 V CA -0.676 61.217 62.300 -0.678 0.000 0.860 295 V CB 0.665 31.618 31.823 -1.451 0.000 0.991 295 V HN 0.493 nan 8.190 nan 0.000 0.427 296 Y N 1.283 121.595 120.300 0.020 0.000 2.549 296 Y HA 0.767 5.317 4.550 0.000 0.000 0.339 296 Y C 0.544 176.622 175.900 0.298 0.000 1.053 296 Y CA -0.571 57.634 58.100 0.175 0.000 1.105 296 Y CB 2.511 41.079 38.460 0.181 0.000 1.258 296 Y HN 0.598 nan 8.280 nan 0.000 0.478 297 S N 0.580 116.546 115.700 0.442 0.000 2.546 297 S HA 0.842 5.312 4.470 0.000 0.000 0.274 297 S C -1.433 173.334 174.600 0.278 0.000 1.121 297 S CA -0.895 57.485 58.200 0.300 0.000 0.887 297 S CB 1.825 65.165 63.200 0.233 0.000 1.094 297 S HN 0.722 nan 8.310 nan 0.000 0.474 298 A N 1.923 124.881 122.820 0.229 0.000 2.340 298 A HA 0.621 4.941 4.320 0.000 0.000 0.297 298 A C -1.213 176.466 177.584 0.159 0.000 1.195 298 A CA -0.574 51.618 52.037 0.260 0.000 0.769 298 A CB 0.654 19.897 19.000 0.406 0.000 1.163 298 A HN 0.676 nan 8.150 nan 0.000 0.472 299 D N 2.939 123.391 120.400 0.086 0.000 2.317 299 D HA 0.428 5.068 4.640 0.000 0.000 0.234 299 D C -0.476 175.844 176.300 0.034 0.000 1.112 299 D CA -0.253 53.708 54.000 -0.066 0.000 0.840 299 D CB 0.586 41.361 40.800 -0.042 0.000 1.078 299 D HN 0.418 nan 8.370 nan 0.000 0.486 300 F N 1.594 121.559 119.950 0.024 0.000 2.855 300 F HA 0.221 4.749 4.527 0.000 0.000 0.317 300 F C 1.550 177.360 175.800 0.017 0.000 1.169 300 F CA -0.674 57.340 58.000 0.023 0.000 1.299 300 F CB -0.283 38.734 39.000 0.028 0.000 0.962 300 F HN 0.170 nan 8.300 nan 0.000 0.506 301 S N -0.663 114.987 115.700 -0.083 0.000 2.428 301 S HA 0.263 4.733 4.470 0.000 0.000 0.230 301 S C 1.200 175.813 174.600 0.022 0.000 1.014 301 S CA 0.422 58.594 58.200 -0.048 0.000 0.957 301 S CB -0.593 62.554 63.200 -0.088 0.000 0.784 301 S HN 0.501 nan 8.310 nan 0.000 0.499 302 G N 0.568 109.391 108.800 0.039 0.000 2.671 302 G HA2 0.426 4.386 3.960 0.000 0.000 0.275 302 G HA3 0.426 4.386 3.960 0.000 0.000 0.275 302 G C -0.265 174.669 174.900 0.056 0.000 1.368 302 G CA -0.263 44.861 45.100 0.040 0.000 1.044 302 G HN 0.105 nan 8.290 nan 0.000 0.543 303 D N 0.135 120.559 120.400 0.040 0.000 2.178 303 D HA 0.203 4.844 4.640 0.000 0.000 0.202 303 D C 1.422 177.745 176.300 0.038 0.000 0.974 303 D CA 1.639 55.659 54.000 0.034 0.000 0.841 303 D CB 0.140 40.952 40.800 0.021 0.000 0.953 303 D HN 0.613 nan 8.370 nan 0.000 0.478 304 E N -0.278 119.949 120.200 0.045 0.000 2.336 304 E HA 0.552 4.902 4.350 0.000 0.000 0.267 304 E C -0.730 175.915 176.600 0.075 0.000 0.906 304 E CA -0.797 55.631 56.400 0.047 0.000 0.781 304 E CB 1.585 31.304 29.700 0.031 0.000 1.261 304 E HN -0.096 nan 8.360 nan 0.000 0.436 305 V N 2.424 122.389 119.914 0.086 0.000 2.508 305 V HA 0.285 4.405 4.120 0.000 0.000 0.281 305 V C 0.069 176.224 176.094 0.103 0.000 1.041 305 V CA -0.209 62.169 62.300 0.129 0.000 1.016 305 V CB 0.542 32.449 31.823 0.140 0.000 0.984 305 V HN 0.697 nan 8.190 nan 0.000 0.478 306 K N 3.966 124.430 120.400 0.107 0.000 2.235 306 K HA 0.642 4.962 4.320 0.000 0.000 0.266 306 K C -0.565 176.106 176.600 0.118 0.000 0.980 306 K CA -0.535 55.807 56.287 0.092 0.000 0.849 306 K CB 1.959 34.500 32.500 0.068 0.000 1.098 306 K HN 0.635 nan 8.250 nan 0.000 0.445 307 V N -0.328 119.661 119.914 0.124 0.000 2.769 307 V HA 0.648 4.768 4.120 0.000 0.000 0.312 307 V C -0.605 175.593 176.094 0.174 0.000 1.058 307 V CA -0.563 61.836 62.300 0.166 0.000 0.952 307 V CB 1.689 33.613 31.823 0.168 0.000 1.019 307 V HN 0.961 nan 8.190 nan 0.000 0.445 308 D N 0.969 121.505 120.400 0.228 0.000 2.643 308 D HA 0.690 5.330 4.640 0.000 0.000 0.283 308 D C -0.200 176.269 176.300 0.282 0.000 1.242 308 D CA 0.099 54.233 54.000 0.223 0.000 0.863 308 D CB 1.680 42.586 40.800 0.177 0.000 1.382 308 D HN 1.885 nan 8.370 nan 0.000 0.444 309 G N 0.017 108.934 108.800 0.195 0.000 2.459 309 G HA2 0.210 4.170 3.960 0.000 0.000 0.685 309 G HA3 0.210 4.170 3.960 0.000 0.000 0.685 309 G C -3.252 171.638 174.900 -0.016 0.000 1.303 309 G CA -0.686 44.411 45.100 -0.006 0.000 0.907 309 G HN 0.627 nan 8.290 nan 0.000 0.632 310 P HA 0.628 nan 4.420 nan 0.000 0.290 310 P C -0.498 176.745 177.300 -0.095 0.000 1.283 310 P CA -0.680 62.098 63.100 -0.536 0.000 0.869 310 P CB 1.005 32.417 31.700 -0.481 0.000 1.100 311 W N 0.227 121.415 121.300 -0.186 0.000 2.706 311 W HA 0.589 5.249 4.660 0.000 0.000 0.346 311 W C -0.965 175.521 176.519 -0.054 0.000 1.071 311 W CA -1.151 56.145 57.345 -0.081 0.000 1.206 311 W CB 0.837 30.269 29.460 -0.047 0.000 1.413 311 W HN 0.266 nan 8.180 nan 0.000 0.542 312 S N 1.519 117.359 115.700 0.234 0.000 2.525 312 S HA 0.301 4.771 4.470 0.000 0.000 0.278 312 S C 0.928 175.652 174.600 0.206 0.000 1.234 312 S CA -0.643 57.624 58.200 0.112 0.000 1.058 312 S CB 0.817 64.098 63.200 0.136 0.000 0.983 312 S HN 0.528 nan 8.310 nan 0.000 0.495 313 L N 4.104 125.358 121.223 0.052 0.000 2.465 313 L HA 0.160 4.500 4.340 0.000 0.000 0.224 313 L C -0.027 177.034 176.870 0.319 0.000 1.145 313 L CA 0.579 55.534 54.840 0.192 0.000 0.834 313 L CB -0.333 41.800 42.059 0.123 0.000 0.944 313 L HN 0.465 nan 8.230 nan 0.000 0.451 314 L N 0.614 121.986 121.223 0.249 0.000 2.322 314 L HA 0.300 4.640 4.340 0.000 0.000 0.281 314 L C -0.129 176.828 176.870 0.146 0.000 1.014 314 L CA -0.836 54.155 54.840 0.251 0.000 0.815 314 L CB 1.344 43.540 42.059 0.229 0.000 1.247 314 L HN 0.125 nan 8.230 nan 0.000 0.421 315 N N 0.465 119.212 118.700 0.078 0.000 2.418 315 N HA 0.094 4.834 4.740 0.000 0.000 0.283 315 N C 0.296 175.840 175.510 0.057 0.000 1.267 315 N CA -0.506 52.566 53.050 0.036 0.000 0.975 315 N CB 0.510 38.977 38.487 -0.034 0.000 1.167 315 N HN 0.392 nan 8.380 nan 0.000 0.581 316 D N -0.833 119.591 120.400 0.039 0.000 2.144 316 D HA -0.178 4.462 4.640 0.000 0.000 0.199 316 D C 1.311 177.652 176.300 0.067 0.000 0.984 316 D CA 1.161 55.192 54.000 0.052 0.000 0.834 316 D CB -0.185 40.636 40.800 0.035 0.000 0.955 316 D HN 0.819 nan 8.370 nan 0.000 0.465 317 E N 0.626 120.854 120.200 0.048 0.000 2.077 317 E HA -0.178 4.172 4.350 0.000 0.000 0.193 317 E C 1.238 177.918 176.600 0.133 0.000 0.989 317 E CA 1.061 57.501 56.400 0.066 0.000 0.800 317 E CB 0.207 29.918 29.700 0.020 0.000 0.746 317 E HN 0.087 nan 8.360 nan 0.000 0.452 318 D N 0.834 121.303 120.400 0.114 0.000 2.104 318 D HA -0.171 4.470 4.640 0.000 0.000 0.194 318 D C 1.845 178.362 176.300 0.362 0.000 0.994 318 D CA 1.219 55.367 54.000 0.247 0.000 0.830 318 D CB -0.157 40.784 40.800 0.235 0.000 0.959 318 D HN 0.223 nan 8.370 nan 0.000 0.452 319 K N 0.635 121.172 120.400 0.229 0.000 2.097 319 K HA -0.021 4.299 4.320 0.000 0.000 0.206 319 K C 2.111 178.812 176.600 0.168 0.000 1.049 319 K CA 1.029 57.429 56.287 0.189 0.000 0.933 319 K CB -0.068 32.509 32.500 0.129 0.000 0.717 319 K HN 0.029 nan 8.250 nan 0.000 0.442 320 A N 1.577 124.492 122.820 0.158 0.000 2.015 320 A HA -0.135 4.185 4.320 0.000 0.000 0.219 320 A C 1.490 179.158 177.584 0.141 0.000 1.163 320 A CA 1.320 53.433 52.037 0.127 0.000 0.646 320 A CB -0.078 18.986 19.000 0.106 0.000 0.806 320 A HN 0.176 nan 8.150 nan 0.000 0.448 321 K N -0.322 120.209 120.400 0.220 0.000 2.440 321 K HA 0.126 4.446 4.320 0.000 0.000 0.206 321 K C -0.390 176.244 176.600 0.057 0.000 1.025 321 K CA -0.178 56.208 56.287 0.166 0.000 1.135 321 K CB 0.244 32.906 32.500 0.270 0.000 0.856 321 K HN 0.374 nan 8.250 nan 0.000 0.502 322 N N 0.601 119.372 118.700 0.119 0.000 2.740 322 N HA -0.173 4.567 4.740 0.000 0.000 0.248 322 N C -1.191 174.317 175.510 -0.002 0.000 1.062 322 N CA 0.803 53.888 53.050 0.058 0.000 0.704 322 N CB -1.173 37.315 38.487 0.001 0.000 0.968 322 N HN 0.269 nan 8.380 nan 0.000 0.547 323 W N 0.468 121.775 121.300 0.012 0.000 2.210 323 W HA 0.341 5.002 4.660 0.000 0.000 0.330 323 W C 1.151 177.549 176.519 -0.202 0.000 1.334 323 W CA -0.057 57.231 57.345 -0.095 0.000 1.227 323 W CB 0.617 30.096 29.460 0.030 0.000 1.178 323 W HN 0.059 nan 8.180 nan 0.000 0.560 324 V N 1.370 121.157 119.914 -0.213 0.000 3.188 324 V HA 0.666 4.786 4.120 0.000 0.000 0.305 324 V C -2.841 173.014 176.094 -0.397 0.000 1.232 324 V CA -3.406 58.746 62.300 -0.247 0.000 1.043 324 V CB 1.723 33.432 31.823 -0.191 0.000 1.068 324 V HN 0.245 nan 8.190 nan 0.000 0.439 325 P HA 0.623 nan 4.420 nan 0.000 0.274 325 P C -0.148 177.124 177.300 -0.046 0.000 1.237 325 P CA 0.320 63.286 63.100 -0.223 0.000 0.793 325 P CB 1.029 32.538 31.700 -0.317 0.000 0.977 326 G N -0.719 108.081 108.800 0.001 0.000 2.755 326 G HA2 0.640 4.600 3.960 0.000 0.000 0.297 326 G HA3 0.640 4.600 3.960 0.000 0.000 0.297 326 G C -0.926 173.982 174.900 0.013 0.000 1.441 326 G CA -0.169 45.005 45.100 0.124 0.000 0.964 326 G HN 0.792 nan 8.290 nan 0.000 0.540 327 G N -0.443 108.328 108.800 -0.048 0.000 2.339 327 G HA2 0.384 4.344 3.960 0.000 0.000 0.275 327 G HA3 0.384 4.344 3.960 0.000 0.000 0.275 327 G C -0.631 174.185 174.900 -0.140 0.000 1.323 327 G CA 0.004 45.090 45.100 -0.024 0.000 0.927 327 G HN 0.676 nan 8.290 nan 0.000 0.486 328 Y N -0.030 120.362 120.300 0.154 0.000 3.052 328 Y HA 0.389 4.939 4.550 0.000 0.000 0.176 328 Y C 1.600 177.635 175.900 0.225 0.000 0.916 328 Y CA 0.178 58.360 58.100 0.136 0.000 1.720 328 Y CB 0.266 38.627 38.460 -0.166 0.000 1.299 328 Y HN 0.306 nan 8.280 nan 0.000 0.428 329 N N 2.980 121.861 118.700 0.302 0.000 3.050 329 N HA 0.110 4.850 4.740 0.000 0.000 0.289 329 N C 0.578 176.219 175.510 0.218 0.000 1.209 329 N CA 0.218 53.423 53.050 0.259 0.000 1.154 329 N CB 0.175 38.773 38.487 0.186 0.000 1.444 329 N HN 0.492 nan 8.380 nan 0.000 0.529 330 L N -0.823 120.494 121.223 0.156 0.000 2.585 330 L HA 0.282 4.622 4.340 0.000 0.000 0.226 330 L C 0.338 177.064 176.870 -0.241 0.000 1.113 330 L CA 0.007 54.884 54.840 0.062 0.000 0.876 330 L CB 0.224 42.270 42.059 -0.021 0.000 1.072 330 L HN -0.068 nan 8.230 nan 0.000 0.468 331 V N -2.510 117.324 119.914 -0.134 0.000 3.074 331 V HA 1.048 5.168 4.120 0.000 0.000 0.314 331 V C -0.083 175.977 176.094 -0.057 0.000 1.117 331 V CA 0.048 62.267 62.300 -0.135 0.000 1.014 331 V CB 1.201 32.978 31.823 -0.076 0.000 1.057 331 V HN 0.119 nan 8.190 nan 0.000 0.438 332 G N 0.533 109.334 108.800 0.001 0.000 2.698 332 G HA2 0.658 4.619 3.960 0.000 0.000 0.293 332 G HA3 0.658 4.619 3.960 0.000 0.000 0.293 332 G C -2.357 172.642 174.900 0.165 0.000 1.437 332 G CA -0.759 44.379 45.100 0.062 0.000 0.852 332 G HN 1.137 nan 8.290 nan 0.000 0.499 333 L N 0.925 122.239 121.223 0.152 0.000 2.381 333 L HA 0.536 4.877 4.340 0.000 0.000 0.274 333 L C -0.461 176.530 176.870 0.202 0.000 0.988 333 L CA -0.842 54.111 54.840 0.188 0.000 0.824 333 L CB 1.843 43.983 42.059 0.136 0.000 1.263 333 L HN 0.718 nan 8.230 nan 0.000 0.410 334 H N 4.997 124.177 119.070 0.183 0.000 2.761 334 H HA 0.297 4.853 4.556 0.000 0.000 0.284 334 H C 0.432 175.807 175.328 0.079 0.000 1.105 334 H CA -0.115 56.005 56.048 0.121 0.000 1.352 334 H CB 0.987 30.872 29.762 0.205 0.000 1.423 334 H HN 0.740 nan 8.280 nan 0.000 0.464 335 R N 3.020 123.388 120.500 -0.220 0.000 2.092 335 R HA -0.078 4.263 4.340 0.000 0.000 0.231 335 R C 2.232 178.440 176.300 -0.153 0.000 1.119 335 R CA 1.226 57.249 56.100 -0.128 0.000 0.970 335 R CB 0.069 30.308 30.300 -0.100 0.000 0.864 335 R HN 0.596 nan 8.270 nan 0.000 0.440 336 A N 1.086 123.714 122.820 -0.319 0.000 1.902 336 A HA -0.178 4.142 4.320 0.000 0.000 0.217 336 A C 2.161 179.744 177.584 -0.001 0.000 1.181 336 A CA 2.024 53.971 52.037 -0.149 0.000 0.623 336 A CB -0.376 18.533 19.000 -0.151 0.000 0.818 336 A HN 0.430 nan 8.150 nan 0.000 0.443 337 S N -2.508 113.270 115.700 0.130 0.000 2.517 337 S HA 0.380 4.850 4.470 0.000 0.000 0.214 337 S C 1.499 176.157 174.600 0.096 0.000 0.991 337 S CA 1.120 59.428 58.200 0.180 0.000 0.906 337 S CB -0.163 63.228 63.200 0.317 0.000 0.789 337 S HN 1.916 nan 8.310 nan 0.000 0.513 338 G N 1.758 110.607 108.800 0.081 0.000 2.166 338 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 338 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 338 G C 0.101 175.009 174.900 0.013 0.000 0.986 338 G CA 0.199 45.321 45.100 0.037 0.000 0.683 338 G HN 0.591 nan 8.290 nan 0.000 0.527 339 R N -0.337 120.199 120.500 0.061 0.000 2.389 339 R HA 0.491 4.831 4.340 0.000 0.000 0.295 339 R C 0.523 176.773 176.300 -0.083 0.000 1.075 339 R CA -0.099 55.956 56.100 -0.075 0.000 1.005 339 R CB 0.713 30.933 30.300 -0.133 0.000 0.987 339 R HN 0.419 nan 8.270 nan 0.000 0.452 340 M N 3.614 123.090 119.600 -0.208 0.000 2.268 340 M HA 0.299 4.779 4.480 0.000 0.000 0.344 340 M C -1.532 174.568 176.300 -0.332 0.000 1.106 340 M CA -0.617 54.605 55.300 -0.130 0.000 1.010 340 M CB 0.932 33.482 32.600 -0.084 0.000 1.649 340 M HN 0.430 nan 8.290 nan 0.000 0.443 341 Y N 3.717 123.970 120.300 -0.079 0.000 2.330 341 Y HA 0.647 5.197 4.550 0.000 0.000 0.336 341 Y C -0.498 175.263 175.900 -0.232 0.000 1.036 341 Y CA -0.670 57.345 58.100 -0.141 0.000 1.125 341 Y CB 1.535 39.886 38.460 -0.183 0.000 1.194 341 Y HN 0.389 nan 8.280 nan 0.000 0.469 342 V N 4.035 123.868 119.914 -0.135 0.000 2.777 342 V HA 0.323 4.443 4.120 0.000 0.000 0.306 342 V C -0.788 175.174 176.094 -0.220 0.000 1.112 342 V CA -1.534 60.623 62.300 -0.237 0.000 0.917 342 V CB 1.649 33.369 31.823 -0.171 0.000 1.018 342 V HN 0.571 nan 8.190 nan 0.000 0.426 343 F N 5.018 124.906 119.950 -0.103 0.000 2.456 343 F HA 0.584 5.111 4.527 0.000 0.000 0.358 343 F C 0.492 176.192 175.800 -0.167 0.000 1.095 343 F CA -0.030 57.916 58.000 -0.090 0.000 1.216 343 F CB 0.943 39.915 39.000 -0.047 0.000 1.125 343 F HN 0.236 nan 8.300 nan 0.000 0.549 344 M N 4.301 123.928 119.600 0.044 0.000 2.550 344 M HA 0.365 4.845 4.480 0.000 0.000 0.292 344 M C -0.637 175.777 176.300 0.191 0.000 1.221 344 M CA -0.647 54.576 55.300 -0.129 0.000 0.873 344 M CB 2.480 34.611 32.600 -0.783 0.000 1.727 344 M HN 0.636 nan 8.290 nan 0.000 0.459 345 H N -0.263 118.830 119.070 0.037 0.000 3.012 345 H HA 0.682 5.238 4.556 0.000 0.000 0.367 345 H C -3.289 171.665 175.328 -0.624 0.000 1.211 345 H CA -1.798 54.133 56.048 -0.196 0.000 1.139 345 H CB 1.828 31.555 29.762 -0.057 0.000 1.838 345 H HN 0.276 nan 8.280 nan 0.000 0.550 346 P HA 0.084 nan 4.420 nan 0.000 0.279 346 P C -0.456 176.597 177.300 -0.412 0.000 1.276 346 P CA -0.063 62.332 63.100 -1.174 0.000 0.801 346 P CB 0.803 31.770 31.700 -1.222 0.000 1.127 347 D N -2.539 117.683 120.400 -0.297 0.000 2.800 347 D HA -0.120 4.520 4.640 0.000 0.000 0.232 347 D C 0.681 176.943 176.300 -0.063 0.000 1.137 347 D CA 1.253 55.187 54.000 -0.110 0.000 0.718 347 D CB -1.956 38.812 40.800 -0.054 0.000 1.084 347 D HN 0.648 nan 8.370 nan 0.000 0.432 348 G N 0.491 109.226 108.800 -0.108 0.000 2.441 348 G HA2 0.376 4.337 3.960 0.000 0.000 0.243 348 G HA3 0.376 4.337 3.960 0.000 0.000 0.243 348 G C 0.482 175.371 174.900 -0.018 0.000 1.281 348 G CA 0.311 45.360 45.100 -0.084 0.000 0.854 348 G HN 0.434 nan 8.290 nan 0.000 0.560 349 K N 0.132 120.521 120.400 -0.019 0.000 2.670 349 K HA 0.451 4.771 4.320 0.000 0.000 0.289 349 K C -1.081 175.538 176.600 0.031 0.000 1.045 349 K CA -1.077 55.229 56.287 0.031 0.000 0.834 349 K CB 0.828 33.335 32.500 0.012 0.000 1.531 349 K HN 0.324 nan 8.250 nan 0.000 0.376 350 E N 0.169 120.412 120.200 0.072 0.000 2.480 350 E HA 0.267 4.617 4.350 0.000 0.000 0.258 350 E C 0.762 177.387 176.600 0.042 0.000 0.984 350 E CA 2.146 58.600 56.400 0.089 0.000 0.930 350 E CB 0.013 29.768 29.700 0.093 0.000 0.936 350 E HN 0.845 nan 8.360 nan 0.000 0.466 351 G N 3.000 111.848 108.800 0.081 0.000 2.179 351 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 351 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 351 G C 0.736 175.477 174.900 -0.265 0.000 0.990 351 G CA 0.565 45.660 45.100 -0.008 0.000 0.646 351 G HN 0.886 nan 8.290 nan 0.000 0.517 352 T N -1.586 112.728 114.554 -0.399 0.000 3.134 352 T HA 0.232 4.582 4.350 0.000 0.000 0.260 352 T C 1.763 176.106 174.700 -0.595 0.000 1.027 352 T CA 0.883 62.364 62.100 -1.032 0.000 0.913 352 T CB -0.496 67.626 68.868 -1.244 0.000 1.046 352 T HN 0.730 nan 8.240 nan 0.000 0.553 353 H N 1.142 119.994 119.070 -0.363 0.000 2.546 353 H HA 0.231 4.787 4.556 0.000 0.000 0.277 353 H C 0.921 176.190 175.328 -0.097 0.000 1.004 353 H CA 0.424 56.301 56.048 -0.285 0.000 1.231 353 H CB -0.097 29.091 29.762 -0.957 0.000 1.382 353 H HN 0.410 nan 8.280 nan 0.000 0.580 354 K N 0.317 120.500 120.400 -0.362 0.000 2.414 354 K HA 0.154 4.474 4.320 0.000 0.000 0.204 354 K C -0.598 175.969 176.600 -0.054 0.000 1.026 354 K CA -0.545 55.563 56.287 -0.299 0.000 1.108 354 K CB 0.519 32.736 32.500 -0.471 0.000 0.855 354 K HN -0.067 nan 8.250 nan 0.000 0.517 355 F N 2.628 122.357 119.950 -0.368 0.000 2.563 355 F HA 0.108 4.635 4.527 0.000 0.000 0.363 355 F C -1.732 173.881 175.800 -0.311 0.000 1.123 355 F CA -2.848 54.894 58.000 -0.431 0.000 1.307 355 F CB -0.206 38.276 39.000 -0.864 0.000 1.115 355 F HN -0.078 nan 8.300 nan 0.000 0.592 356 P HA 0.077 nan 4.420 nan 0.000 0.268 356 P C -0.977 176.265 177.300 -0.096 0.000 1.208 356 P CA -0.234 62.777 63.100 -0.149 0.000 0.777 356 P CB 0.352 31.947 31.700 -0.174 0.000 0.875 357 A N 2.652 125.377 122.820 -0.159 0.000 2.491 357 A HA 0.349 4.669 4.320 0.000 0.000 0.261 357 A C 1.519 179.144 177.584 0.068 0.000 1.101 357 A CA 0.460 52.490 52.037 -0.012 0.000 0.772 357 A CB -0.461 18.468 19.000 -0.120 0.000 1.043 357 A HN 0.594 nan 8.150 nan 0.000 0.501 358 A N 2.715 125.643 122.820 0.179 0.000 1.930 358 A HA 0.176 4.496 4.320 0.000 0.000 0.215 358 A C 0.826 178.594 177.584 0.307 0.000 1.176 358 A CA 1.174 53.340 52.037 0.216 0.000 0.632 358 A CB -0.020 19.114 19.000 0.223 0.000 0.819 358 A HN 0.834 nan 8.150 nan 0.000 0.445 359 E N -1.487 118.943 120.200 0.383 0.000 2.408 359 E HA 0.574 4.924 4.350 0.000 0.000 0.275 359 E C -1.586 175.218 176.600 0.340 0.000 0.935 359 E CA -0.692 55.938 56.400 0.383 0.000 0.775 359 E CB 2.003 32.013 29.700 0.517 0.000 1.277 359 E HN 0.265 nan 8.360 nan 0.000 0.455 360 I N 1.588 122.357 120.570 0.331 0.000 2.336 360 I HA 0.323 4.494 4.170 0.000 0.000 0.292 360 I C -0.800 175.538 176.117 0.367 0.000 0.991 360 I CA -0.679 60.792 61.300 0.285 0.000 1.227 360 I CB 0.563 38.669 38.000 0.176 0.000 1.366 360 I HN 0.241 nan 8.210 nan 0.000 0.466 361 W N 5.490 126.772 121.300 -0.030 0.000 2.496 361 W HA 0.561 5.222 4.660 0.000 0.000 0.327 361 W C -0.588 175.822 176.519 -0.181 0.000 1.086 361 W CA -1.043 56.236 57.345 -0.109 0.000 1.222 361 W CB 1.216 30.602 29.460 -0.124 0.000 1.304 361 W HN -0.001 nan 8.180 nan 0.000 0.547 362 V N 5.522 125.416 119.914 -0.034 0.000 2.378 362 V HA 0.412 4.532 4.120 0.000 0.000 0.288 362 V C -0.079 175.885 176.094 -0.217 0.000 1.016 362 V CA -0.913 61.196 62.300 -0.319 0.000 0.840 362 V CB 0.991 32.599 31.823 -0.358 0.000 0.994 362 V HN 0.332 nan 8.190 nan 0.000 0.431 363 M N 3.309 122.786 119.600 -0.205 0.000 2.294 363 M HA 0.458 4.938 4.480 0.000 0.000 0.335 363 M C -0.478 175.760 176.300 -0.103 0.000 1.079 363 M CA -0.734 54.528 55.300 -0.063 0.000 0.982 363 M CB 1.528 34.196 32.600 0.113 0.000 1.651 363 M HN 0.567 nan 8.290 nan 0.000 0.437 364 D N 2.400 122.741 120.400 -0.098 0.000 2.336 364 D HA 0.123 4.763 4.640 0.000 0.000 0.249 364 D C 0.927 177.141 176.300 -0.144 0.000 1.213 364 D CA 0.168 54.098 54.000 -0.116 0.000 0.870 364 D CB 1.176 41.902 40.800 -0.124 0.000 1.076 364 D HN 0.752 nan 8.370 nan 0.000 0.483 365 T N 1.194 115.673 114.554 -0.124 0.000 3.085 365 T HA -0.032 4.318 4.350 0.000 0.000 0.263 365 T C 1.488 176.056 174.700 -0.220 0.000 1.127 365 T CA 0.700 62.709 62.100 -0.153 0.000 1.103 365 T CB 0.241 68.981 68.868 -0.213 0.000 0.921 365 T HN 0.293 nan 8.240 nan 0.000 0.510 366 K N 1.425 121.718 120.400 -0.178 0.000 2.067 366 K HA 0.023 4.343 4.320 0.000 0.000 0.203 366 K C 2.726 179.183 176.600 -0.238 0.000 1.048 366 K CA 1.567 57.754 56.287 -0.168 0.000 0.954 366 K CB -0.271 32.166 32.500 -0.105 0.000 0.737 366 K HN 0.521 nan 8.250 nan 0.000 0.444 367 T N -1.164 113.248 114.554 -0.238 0.000 3.067 367 T HA 0.079 4.429 4.350 0.000 0.000 0.261 367 T C 0.386 174.869 174.700 -0.361 0.000 1.110 367 T CA 0.072 62.025 62.100 -0.244 0.000 1.113 367 T CB -0.215 68.550 68.868 -0.171 0.000 0.917 367 T HN 0.143 nan 8.240 nan 0.000 0.499 368 K N 0.788 120.857 120.400 -0.552 0.000 3.129 368 K HA -0.130 4.191 4.320 0.000 0.000 0.273 368 K C -0.663 175.717 176.600 -0.366 0.000 1.123 368 K CA 0.475 56.211 56.287 -0.918 0.000 0.800 368 K CB -1.242 30.517 32.500 -1.236 0.000 1.238 368 K HN 0.488 nan 8.250 nan 0.000 0.492 369 Q N 0.526 120.204 119.800 -0.204 0.000 2.377 369 Q HA 0.323 4.664 4.340 0.000 0.000 0.271 369 Q C -0.386 175.566 176.000 -0.080 0.000 1.077 369 Q CA -0.825 54.915 55.803 -0.106 0.000 0.820 369 Q CB 1.995 30.658 28.738 -0.124 0.000 1.347 369 Q HN 0.216 nan 8.270 nan 0.000 0.444 370 R N 1.003 121.446 120.500 -0.095 0.000 2.442 370 R HA 0.159 4.499 4.340 0.000 0.000 0.291 370 R C 0.880 177.073 176.300 -0.179 0.000 1.069 370 R CA 0.138 56.144 56.100 -0.157 0.000 1.022 370 R CB 0.422 30.532 30.300 -0.317 0.000 0.976 370 R HN 0.554 nan 8.270 nan 0.000 0.443 371 V N 0.887 120.701 119.914 -0.167 0.000 3.621 371 V HA 0.511 4.632 4.120 0.000 0.000 0.263 371 V C 0.262 176.266 176.094 -0.150 0.000 1.272 371 V CA 0.663 62.874 62.300 -0.148 0.000 1.080 371 V CB 0.166 31.915 31.823 -0.124 0.000 0.816 371 V HN 0.701 nan 8.190 nan 0.000 0.451 372 A N 1.193 123.907 122.820 -0.176 0.000 2.608 372 A HA 0.878 5.198 4.320 0.000 0.000 0.292 372 A C -0.774 176.700 177.584 -0.184 0.000 1.066 372 A CA -0.790 51.157 52.037 -0.150 0.000 0.676 372 A CB 1.498 20.447 19.000 -0.084 0.000 1.277 372 A HN 0.671 nan 8.150 nan 0.000 0.413 373 R N 0.758 121.164 120.500 -0.157 0.000 2.548 373 R HA 0.781 5.121 4.340 0.000 0.000 0.280 373 R C -1.283 175.020 176.300 0.005 0.000 1.061 373 R CA -0.506 55.526 56.100 -0.113 0.000 0.915 373 R CB 1.115 31.188 30.300 -0.378 0.000 1.210 373 R HN 1.236 nan 8.270 nan 0.000 0.442 374 I N -1.677 118.954 120.570 0.103 0.000 3.074 374 I HA 0.654 4.824 4.170 0.000 0.000 0.310 374 I C -2.799 173.424 176.117 0.176 0.000 1.153 374 I CA -3.365 58.007 61.300 0.120 0.000 0.993 374 I CB 2.613 40.679 38.000 0.110 0.000 1.237 374 I HN 0.343 nan 8.210 nan 0.000 0.443 375 P HA 0.140 nan 4.420 nan 0.000 0.266 375 P C 0.558 177.980 177.300 0.204 0.000 1.195 375 P CA 0.086 63.299 63.100 0.187 0.000 0.768 375 P CB 0.832 32.625 31.700 0.156 0.000 0.838 376 G N 2.718 111.634 108.800 0.193 0.000 2.683 376 G HA2 -0.102 3.858 3.960 0.000 0.000 0.213 376 G HA3 -0.102 3.858 3.960 0.000 0.000 0.213 376 G C 0.410 175.373 174.900 0.104 0.000 1.142 376 G CA -0.257 44.946 45.100 0.171 0.000 0.793 376 G HN 0.522 nan 8.290 nan 0.000 0.534 377 R N 0.089 120.647 120.500 0.096 0.000 3.516 377 R HA -0.168 4.172 4.340 0.000 0.000 0.271 377 R C -0.063 176.226 176.300 -0.018 0.000 1.098 377 R CA 0.557 56.689 56.100 0.053 0.000 0.732 377 R CB -1.871 28.484 30.300 0.091 0.000 1.152 377 R HN 0.330 nan 8.270 nan 0.000 0.455 378 D N -2.967 117.403 120.400 -0.051 0.000 2.911 378 D HA -0.198 4.442 4.640 0.000 0.000 0.227 378 D C 0.341 176.520 176.300 -0.201 0.000 1.164 378 D CA 1.667 55.598 54.000 -0.114 0.000 0.782 378 D CB -1.108 39.635 40.800 -0.094 0.000 1.094 378 D HN 0.695 nan 8.370 nan 0.000 0.425 379 A N -0.362 122.277 122.820 -0.301 0.000 2.425 379 A HA 0.474 4.794 4.320 0.000 0.000 0.242 379 A C 1.407 178.513 177.584 -0.796 0.000 1.077 379 A CA 0.124 51.848 52.037 -0.520 0.000 0.781 379 A CB 0.453 19.096 19.000 -0.595 0.000 1.020 379 A HN 0.267 nan 8.150 nan 0.000 0.494 380 L N 0.370 121.286 121.223 -0.511 0.000 2.730 380 L HA 0.197 4.537 4.340 0.000 0.000 0.236 380 L C 0.519 177.460 176.870 0.119 0.000 1.061 380 L CA 0.390 55.108 54.840 -0.203 0.000 0.898 380 L CB 0.428 42.504 42.059 0.029 0.000 1.270 380 L HN 0.612 nan 8.230 nan 0.000 0.500 381 S N 0.338 116.153 115.700 0.191 0.000 2.595 381 S HA 0.799 5.269 4.470 0.000 0.000 0.281 381 S C -0.669 174.194 174.600 0.439 0.000 1.117 381 S CA -0.627 57.794 58.200 0.368 0.000 0.873 381 S CB 2.520 65.810 63.200 0.149 0.000 1.108 381 S HN 0.171 nan 8.310 nan 0.000 0.477 382 M N 0.078 119.866 119.600 0.312 0.000 2.664 382 M HA 0.861 5.341 4.480 0.000 0.000 0.279 382 M C -0.995 175.368 176.300 0.104 0.000 1.275 382 M CA -0.500 54.910 55.300 0.182 0.000 0.829 382 M CB 2.095 34.709 32.600 0.023 0.000 1.727 382 M HN 0.532 nan 8.290 nan 0.000 0.459 383 T N 0.559 115.170 114.554 0.094 0.000 2.853 383 T HA 0.697 5.047 4.350 0.000 0.000 0.311 383 T C -1.954 172.848 174.700 0.170 0.000 1.307 383 T CA -0.659 61.516 62.100 0.125 0.000 1.019 383 T CB 1.687 70.646 68.868 0.151 0.000 1.264 383 T HN 0.628 nan 8.240 nan 0.000 0.497 384 I N 2.937 123.593 120.570 0.145 0.000 2.509 384 I HA 0.421 4.591 4.170 0.000 0.000 0.293 384 I C -0.434 175.661 176.117 -0.036 0.000 1.020 384 I CA -0.696 60.636 61.300 0.053 0.000 1.088 384 I CB 1.726 39.718 38.000 -0.012 0.000 1.267 384 I HN 0.780 nan 8.210 nan 0.000 0.430 385 D N 4.353 124.549 120.400 -0.341 0.000 2.280 385 D HA 0.238 4.878 4.640 0.000 0.000 0.236 385 D C 0.884 177.020 176.300 -0.274 0.000 1.082 385 D CA -0.305 53.334 54.000 -0.602 0.000 0.834 385 D CB 1.401 41.348 40.800 -1.422 0.000 1.100 385 D HN 0.279 nan 8.370 nan 0.000 0.486 386 Q N 2.482 122.178 119.800 -0.174 0.000 2.046 386 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 386 Q C 1.661 177.605 176.000 -0.094 0.000 0.975 386 Q CA 1.422 57.153 55.803 -0.120 0.000 0.836 386 Q CB -0.254 28.409 28.738 -0.124 0.000 0.896 386 Q HN 0.617 nan 8.270 nan 0.000 0.428 387 Q N 0.425 120.160 119.800 -0.108 0.000 2.096 387 Q HA -0.120 4.221 4.340 0.000 0.000 0.204 387 Q C 1.566 177.538 176.000 -0.047 0.000 0.982 387 Q CA 1.405 57.168 55.803 -0.066 0.000 0.850 387 Q CB -0.041 28.663 28.738 -0.057 0.000 0.901 387 Q HN 0.084 nan 8.270 nan 0.000 0.422 388 R N 0.344 120.785 120.500 -0.097 0.000 2.393 388 R HA 0.191 4.531 4.340 0.000 0.000 0.244 388 R C -0.688 175.588 176.300 -0.041 0.000 0.920 388 R CA -0.058 56.007 56.100 -0.058 0.000 1.076 388 R CB 0.132 30.387 30.300 -0.074 0.000 1.119 388 R HN 0.184 nan 8.270 nan 0.000 0.524 389 N N 0.945 119.638 118.700 -0.012 0.000 2.696 389 N HA -0.213 4.527 4.740 0.000 0.000 0.256 389 N C -1.089 174.390 175.510 -0.051 0.000 1.031 389 N CA 0.955 54.029 53.050 0.039 0.000 0.730 389 N CB -1.136 37.389 38.487 0.064 0.000 0.894 389 N HN 0.253 nan 8.380 nan 0.000 0.544 390 L N -0.125 121.030 121.223 -0.114 0.000 2.370 390 L HA 0.647 4.987 4.340 0.000 0.000 0.266 390 L C 0.210 177.057 176.870 -0.037 0.000 1.002 390 L CA -0.630 54.166 54.840 -0.074 0.000 0.818 390 L CB 2.301 44.288 42.059 -0.119 0.000 1.325 390 L HN 0.162 nan 8.230 nan 0.000 0.418 391 M N 3.430 123.055 119.600 0.043 0.000 2.326 391 M HA 0.552 5.033 4.480 0.000 0.000 0.306 391 M C -1.878 174.543 176.300 0.202 0.000 1.054 391 M CA -0.492 54.833 55.300 0.041 0.000 0.922 391 M CB 1.778 34.256 32.600 -0.203 0.000 1.632 391 M HN 0.466 nan 8.290 nan 0.000 0.436 392 L N 3.943 125.278 121.223 0.188 0.000 2.309 392 L HA 0.683 5.024 4.340 0.000 0.000 0.282 392 L C 0.192 177.167 176.870 0.174 0.000 1.036 392 L CA -0.672 54.242 54.840 0.124 0.000 0.806 392 L CB 1.812 43.824 42.059 -0.078 0.000 1.220 392 L HN 0.780 nan 8.230 nan 0.000 0.429 393 T N 0.668 115.364 114.554 0.237 0.000 2.924 393 T HA 0.769 5.119 4.350 0.000 0.000 0.291 393 T C -0.975 173.805 174.700 0.133 0.000 1.045 393 T CA -0.790 61.475 62.100 0.275 0.000 1.015 393 T CB 2.201 71.325 68.868 0.426 0.000 1.103 393 T HN 0.364 nan 8.240 nan 0.000 0.496 394 L N 2.134 123.407 121.223 0.084 0.000 2.470 394 L HA 0.583 4.923 4.340 0.000 0.000 0.268 394 L C -0.569 176.264 176.870 -0.061 0.000 0.964 394 L CA -0.356 54.483 54.840 -0.003 0.000 0.839 394 L CB 2.103 44.159 42.059 -0.005 0.000 1.276 394 L HN 0.885 nan 8.230 nan 0.000 0.403 395 D N 1.954 122.308 120.400 -0.078 0.000 2.363 395 D HA 0.392 5.032 4.640 0.000 0.000 0.214 395 D C 1.100 177.337 176.300 -0.104 0.000 1.093 395 D CA 0.534 54.470 54.000 -0.107 0.000 0.837 395 D CB 0.760 41.504 40.800 -0.094 0.000 0.948 395 D HN 0.932 nan 8.370 nan 0.000 0.507 396 G N -0.813 107.926 108.800 -0.101 0.000 2.339 396 G HA2 -0.175 3.786 3.960 0.000 0.000 0.209 396 G HA3 -0.175 3.786 3.960 0.000 0.000 0.209 396 G C 1.071 175.925 174.900 -0.076 0.000 1.015 396 G CA 0.070 45.105 45.100 -0.109 0.000 0.635 396 G HN 0.779 nan 8.290 nan 0.000 0.499 397 G N -0.307 108.455 108.800 -0.063 0.000 2.597 397 G HA2 0.331 4.291 3.960 0.000 0.000 0.196 397 G HA3 0.331 4.291 3.960 0.000 0.000 0.196 397 G C 0.136 175.003 174.900 -0.055 0.000 1.176 397 G CA 0.576 45.650 45.100 -0.043 0.000 0.747 397 G HN 0.456 nan 8.290 nan 0.000 0.821 398 N N 0.548 119.208 118.700 -0.067 0.000 2.314 398 N HA 0.545 5.285 4.740 0.000 0.000 0.304 398 N C -1.279 174.181 175.510 -0.083 0.000 1.073 398 N CA -0.242 52.759 53.050 -0.082 0.000 0.822 398 N CB 3.013 41.460 38.487 -0.065 0.000 1.280 398 N HN -0.134 nan 8.380 nan 0.000 0.489 399 V N 2.252 122.098 119.914 -0.114 0.000 2.417 399 V HA 0.319 4.439 4.120 0.000 0.000 0.291 399 V C -0.153 175.894 176.094 -0.077 0.000 1.024 399 V CA -0.879 61.363 62.300 -0.096 0.000 0.861 399 V CB 1.211 32.942 31.823 -0.153 0.000 0.985 399 V HN 0.547 nan 8.190 nan 0.000 0.436 400 N N 3.312 121.996 118.700 -0.027 0.000 2.430 400 N HA 0.536 5.276 4.740 0.000 0.000 0.292 400 N C -0.876 174.595 175.510 -0.065 0.000 1.051 400 N CA -0.346 52.657 53.050 -0.078 0.000 0.917 400 N CB 2.534 41.003 38.487 -0.030 0.000 1.164 400 N HN 0.368 nan 8.380 nan 0.000 0.484 401 V N 2.962 122.777 119.914 -0.165 0.000 2.384 401 V HA 0.375 4.495 4.120 0.000 0.000 0.287 401 V C -0.978 175.014 176.094 -0.170 0.000 1.020 401 V CA -0.617 61.651 62.300 -0.053 0.000 0.850 401 V CB 0.213 32.060 31.823 0.040 0.000 0.987 401 V HN 0.507 nan 8.190 nan 0.000 0.436 402 Y N 1.679 122.001 120.300 0.037 0.000 2.409 402 Y HA 0.461 5.011 4.550 0.000 0.000 0.343 402 Y C 0.140 176.041 175.900 0.002 0.000 0.973 402 Y CA -1.010 57.102 58.100 0.022 0.000 1.064 402 Y CB 1.616 40.080 38.460 0.007 0.000 1.207 402 Y HN 0.647 nan 8.280 nan 0.000 0.452 403 D N 3.892 124.387 120.400 0.157 0.000 2.317 403 D HA 0.147 4.787 4.640 0.000 0.000 0.252 403 D C 0.222 176.559 176.300 0.060 0.000 1.174 403 D CA -0.081 53.969 54.000 0.084 0.000 0.866 403 D CB 0.605 41.446 40.800 0.069 0.000 1.127 403 D HN 0.599 nan 8.370 nan 0.000 0.467 404 I N 0.964 121.516 120.570 -0.029 0.000 3.762 404 I HA 0.181 4.351 4.170 0.000 0.000 0.333 404 I C 1.190 177.194 176.117 -0.187 0.000 1.566 404 I CA -0.466 60.774 61.300 -0.099 0.000 1.129 404 I CB 0.174 38.021 38.000 -0.254 0.000 1.218 404 I HN 0.197 nan 8.210 nan 0.000 0.456 405 S N -0.178 115.461 115.700 -0.102 0.000 2.419 405 S HA 0.003 4.473 4.470 0.000 0.000 0.233 405 S C 0.958 175.521 174.600 -0.062 0.000 1.016 405 S CA 0.561 58.711 58.200 -0.083 0.000 0.974 405 S CB -0.329 62.866 63.200 -0.008 0.000 0.786 405 S HN 0.570 nan 8.310 nan 0.000 0.492 406 Q N 0.749 120.528 119.800 -0.035 0.000 2.257 406 Q HA 0.466 4.807 4.340 0.000 0.000 0.262 406 Q C -2.203 173.791 176.000 -0.011 0.000 0.997 406 Q CA -2.602 53.192 55.803 -0.016 0.000 0.873 406 Q CB 0.590 29.329 28.738 0.002 0.000 1.312 406 Q HN 0.008 nan 8.270 nan 0.000 0.450 407 P HA -0.201 nan 4.420 nan 0.000 0.216 407 P C -0.137 177.161 177.300 -0.004 0.000 1.154 407 P CA 1.422 64.508 63.100 -0.025 0.000 0.865 407 P CB 0.345 32.019 31.700 -0.044 0.000 0.789 408 E N 0.094 120.299 120.200 0.007 0.000 2.105 408 E HA 0.173 4.523 4.350 0.000 0.000 0.285 408 E C -2.301 174.338 176.600 0.065 0.000 1.055 408 E CA -2.770 53.647 56.400 0.028 0.000 0.843 408 E CB -0.012 29.701 29.700 0.021 0.000 1.067 408 E HN 0.075 nan 8.360 nan 0.000 0.398 409 P HA 0.023 nan 4.420 nan 0.000 0.268 409 P C -1.222 176.203 177.300 0.208 0.000 1.205 409 P CA 0.147 63.325 63.100 0.131 0.000 0.771 409 P CB 0.537 32.257 31.700 0.033 0.000 0.858 410 K N 2.210 122.748 120.400 0.231 0.000 2.323 410 K HA 0.391 4.712 4.320 0.000 0.000 0.259 410 K C -0.693 176.017 176.600 0.183 0.000 0.947 410 K CA -1.074 55.327 56.287 0.191 0.000 0.819 410 K CB 1.379 33.938 32.500 0.099 0.000 1.109 410 K HN 0.272 nan 8.250 nan 0.000 0.429 411 L N 4.880 126.148 121.223 0.075 0.000 2.418 411 L HA 0.078 4.419 4.340 0.000 0.000 0.274 411 L C 0.392 177.175 176.870 -0.146 0.000 1.135 411 L CA 0.471 55.148 54.840 -0.271 0.000 0.870 411 L CB 0.128 42.019 42.059 -0.280 0.000 1.154 411 L HN 0.753 nan 8.230 nan 0.000 0.462 412 L N 4.973 126.101 121.223 -0.158 0.000 2.221 412 L HA 0.266 4.606 4.340 0.000 0.000 0.202 412 L C 0.805 177.635 176.870 -0.065 0.000 1.074 412 L CA 0.207 55.011 54.840 -0.060 0.000 0.795 412 L CB -0.304 41.757 42.059 0.002 0.000 0.960 412 L HN 0.776 nan 8.230 nan 0.000 0.458 413 R N -1.588 118.848 120.500 -0.107 0.000 2.774 413 R HA 0.405 4.745 4.340 0.000 0.000 0.279 413 R C -1.558 174.677 176.300 -0.109 0.000 1.022 413 R CA -0.707 55.345 56.100 -0.080 0.000 0.855 413 R CB 1.145 31.425 30.300 -0.032 0.000 1.279 413 R HN -0.317 nan 8.270 nan 0.000 0.485 414 T N 1.889 116.393 114.554 -0.084 0.000 2.841 414 T HA 0.488 4.838 4.350 0.000 0.000 0.285 414 T C -0.260 174.393 174.700 -0.078 0.000 0.991 414 T CA -0.627 61.421 62.100 -0.087 0.000 0.966 414 T CB 0.962 69.784 68.868 -0.076 0.000 0.962 414 T HN 0.377 nan 8.240 nan 0.000 0.438 415 I N 3.322 123.828 120.570 -0.107 0.000 2.291 415 I HA 0.264 4.434 4.170 0.000 0.000 0.290 415 I C 0.590 176.618 176.117 -0.149 0.000 1.050 415 I CA -0.513 60.700 61.300 -0.145 0.000 1.245 415 I CB 0.758 38.597 38.000 -0.269 0.000 1.405 415 I HN 0.506 nan 8.210 nan 0.000 0.478 416 E N 4.525 124.669 120.200 -0.093 0.000 2.301 416 E HA 0.365 4.715 4.350 0.000 0.000 0.275 416 E C 0.816 177.379 176.600 -0.062 0.000 1.030 416 E CA -0.163 56.195 56.400 -0.070 0.000 0.852 416 E CB 1.236 30.910 29.700 -0.042 0.000 1.060 416 E HN 0.871 nan 8.360 nan 0.000 0.401 417 G N 2.301 111.072 108.800 -0.050 0.000 2.221 417 G HA2 -0.338 3.622 3.960 0.000 0.000 0.265 417 G HA3 -0.338 3.622 3.960 0.000 0.000 0.265 417 G C 0.793 175.702 174.900 0.015 0.000 1.041 417 G CA 0.317 45.408 45.100 -0.015 0.000 0.807 417 G HN 0.631 nan 8.290 nan 0.000 0.502 418 A N -1.362 121.421 122.820 -0.063 0.000 2.066 418 A HA 0.680 5.000 4.320 0.000 0.000 0.218 418 A C 1.506 179.243 177.584 0.255 0.000 1.157 418 A CA 2.099 54.087 52.037 -0.083 0.000 0.670 418 A CB 0.037 18.802 19.000 -0.391 0.000 0.804 418 A HN 2.394 nan 8.150 nan 0.000 0.453 419 A N -1.795 121.119 122.820 0.158 0.000 2.601 419 A HA 0.603 4.923 4.320 0.000 0.000 0.291 419 A C 0.053 177.692 177.584 0.091 0.000 1.075 419 A CA -0.118 52.033 52.037 0.190 0.000 0.671 419 A CB 0.236 19.290 19.000 0.089 0.000 1.277 419 A HN 0.087 nan 8.150 nan 0.000 0.417 420 E N -0.159 120.091 120.200 0.083 0.000 2.216 420 E HA 0.330 4.681 4.350 0.000 0.000 0.192 420 E C 0.520 177.121 176.600 0.002 0.000 0.973 420 E CA 0.980 57.405 56.400 0.042 0.000 0.851 420 E CB 0.415 30.152 29.700 0.062 0.000 0.804 420 E HN 0.866 nan 8.360 nan 0.000 0.477 421 A N 1.291 124.101 122.820 -0.016 0.000 3.158 421 A HA 0.304 4.624 4.320 0.000 0.000 0.302 421 A C -0.789 176.735 177.584 -0.100 0.000 1.162 421 A CA -0.434 51.567 52.037 -0.060 0.000 0.824 421 A CB 1.018 20.005 19.000 -0.021 0.000 1.322 421 A HN -0.002 nan 8.150 nan 0.000 0.510 422 S N 1.085 116.719 115.700 -0.110 0.000 2.482 422 S HA 0.710 5.180 4.470 0.000 0.000 0.303 422 S C 0.170 174.668 174.600 -0.171 0.000 1.091 422 S CA -0.492 57.630 58.200 -0.129 0.000 1.057 422 S CB 0.735 63.886 63.200 -0.082 0.000 1.031 422 S HN 0.573 nan 8.310 nan 0.000 0.485 423 L N 3.725 124.819 121.223 -0.216 0.000 3.014 423 L HA 0.465 4.805 4.340 0.000 0.000 0.263 423 L C 0.309 177.091 176.870 -0.146 0.000 1.207 423 L CA -0.003 54.689 54.840 -0.246 0.000 1.017 423 L CB 0.339 42.113 42.059 -0.476 0.000 1.360 423 L HN 0.623 nan 8.230 nan 0.000 0.560 424 Q N 0.946 120.686 119.800 -0.100 0.000 2.281 424 Q HA 0.482 4.822 4.340 0.000 0.000 0.263 424 Q C -2.026 173.963 176.000 -0.019 0.000 0.989 424 Q CA -0.168 55.610 55.803 -0.042 0.000 0.852 424 Q CB 3.599 32.310 28.738 -0.045 0.000 1.337 424 Q HN -0.065 nan 8.270 nan 0.000 0.418 425 V N 3.559 123.474 119.914 0.002 0.000 2.823 425 V HA 0.641 4.761 4.120 0.000 0.000 0.312 425 V C -1.677 174.420 176.094 0.004 0.000 1.072 425 V CA -0.139 62.156 62.300 -0.009 0.000 0.937 425 V CB 2.420 34.207 31.823 -0.060 0.000 1.013 425 V HN 0.924 nan 8.190 nan 0.000 0.430 426 Q N 3.897 123.710 119.800 0.021 0.000 2.379 426 Q HA 0.506 4.846 4.340 0.000 0.000 0.278 426 Q C -1.759 174.291 176.000 0.084 0.000 1.068 426 Q CA -0.498 55.353 55.803 0.079 0.000 0.816 426 Q CB 3.037 31.844 28.738 0.116 0.000 1.387 426 Q HN 0.694 nan 8.270 nan 0.000 0.413 427 F N 0.832 120.863 119.950 0.135 0.000 2.389 427 F HA 0.127 4.654 4.527 0.000 0.000 0.337 427 F C 0.987 176.941 175.800 0.257 0.000 1.112 427 F CA -0.264 57.839 58.000 0.172 0.000 1.192 427 F CB 0.617 39.660 39.000 0.071 0.000 1.185 427 F HN 0.443 nan 8.300 nan 0.000 0.552 428 H N 4.153 123.520 119.070 0.496 0.000 3.070 428 H HA 0.061 4.617 4.556 0.000 0.000 0.313 428 H C -2.182 173.295 175.328 0.247 0.000 0.997 428 H CA -1.284 55.002 56.048 0.396 0.000 1.438 428 H CB 0.743 30.737 29.762 0.387 0.000 1.455 428 H HN 0.219 nan 8.280 nan 0.000 0.575 429 P HA -0.044 nan 4.420 nan 0.000 0.265 429 P C -0.763 176.672 177.300 0.224 0.000 1.193 429 P CA -0.006 63.172 63.100 0.131 0.000 0.765 429 P CB 0.572 32.279 31.700 0.012 0.000 0.823 430 V N -0.205 119.789 119.914 0.133 0.000 2.680 430 V HA 0.905 5.025 4.120 0.000 0.000 0.309 430 V C 0.512 176.644 176.094 0.063 0.000 1.052 430 V CA 0.081 62.447 62.300 0.110 0.000 0.908 430 V CB 0.874 32.751 31.823 0.091 0.000 1.001 430 V HN 0.979 nan 8.190 nan 0.000 0.431 431 G N 3.222 112.057 108.800 0.058 0.000 2.562 431 G HA2 0.194 4.154 3.960 0.000 0.000 0.250 431 G HA3 0.194 4.154 3.960 0.000 0.000 0.250 431 G C 0.576 175.500 174.900 0.041 0.000 1.269 431 G CA 0.111 45.236 45.100 0.041 0.000 0.919 431 G HN 2.266 nan 8.290 nan 0.000 0.574 432 G N -1.469 107.348 108.800 0.028 0.000 4.299 432 G HA2 0.635 4.595 3.960 0.000 0.000 0.290 432 G HA3 0.635 4.595 3.960 0.000 0.000 0.290 432 G C 0.056 174.968 174.900 0.019 0.000 1.019 432 G CA 1.576 46.690 45.100 0.023 0.000 0.790 432 G HN 1.269 nan 8.290 nan 0.000 0.452 433 T N 0.000 114.565 114.554 0.018 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.109 62.100 0.016 0.000 1.349 433 T CB 0.000 68.877 68.868 0.016 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658