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 2i0r_1_A 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 RSKQMFSVAD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG 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 0.005 0.000 0.921 73 R CB 0.000 30.302 30.300 0.003 0.000 0.687 74 E N 0.823 121.028 120.200 0.007 0.000 2.312 74 E HA 0.542 4.894 4.350 0.004 0.000 0.267 74 E C -1.480 175.128 176.600 0.014 0.000 0.894 74 E CA -0.999 55.407 56.400 0.010 0.000 0.773 74 E CB 3.373 33.077 29.700 0.006 0.000 1.241 74 E HN -0.075 nan 8.360 nan 0.000 0.432 75 V N 2.348 122.274 119.914 0.020 0.000 2.623 75 V HA 0.202 4.325 4.120 0.004 0.000 0.304 75 V C -0.886 175.230 176.094 0.036 0.000 1.054 75 V CA -0.878 61.437 62.300 0.026 0.000 0.882 75 V CB 1.750 33.590 31.823 0.027 0.000 1.002 75 V HN 0.513 nan 8.190 nan 0.000 0.424 76 L N 5.701 126.945 121.223 0.036 0.000 2.361 76 L HA 0.631 4.973 4.340 0.004 0.000 0.278 76 L C 0.523 177.437 176.870 0.073 0.000 1.113 76 L CA 0.948 55.817 54.840 0.048 0.000 0.849 76 L CB 0.972 43.054 42.059 0.038 0.000 1.155 76 L HN 0.955 nan 8.230 nan 0.000 0.452 77 T N 1.874 116.504 114.554 0.127 0.000 2.908 77 T HA 0.903 5.255 4.350 0.004 0.000 0.290 77 T C 0.101 174.930 174.700 0.215 0.000 1.034 77 T CA -0.285 61.912 62.100 0.162 0.000 1.010 77 T CB 1.620 70.618 68.868 0.216 0.000 1.068 77 T HN 0.762 nan 8.240 nan 0.000 0.481 78 G N -1.207 107.642 108.800 0.082 0.000 2.938 78 G HA2 0.596 4.558 3.960 0.004 0.000 0.258 78 G HA3 0.596 4.558 3.960 0.004 0.000 0.258 78 G C 0.816 175.598 174.900 -0.197 0.000 1.356 78 G CA -0.579 44.552 45.100 0.052 0.000 1.052 78 G HN 1.950 nan 8.290 nan 0.000 0.550 79 G N -1.657 107.068 108.800 -0.125 0.000 2.143 79 G HA2 -0.221 3.741 3.960 0.004 0.000 0.249 79 G HA3 -0.221 3.741 3.960 0.004 0.000 0.249 79 G C 0.358 175.120 174.900 -0.231 0.000 0.981 79 G CA 0.464 45.458 45.100 -0.177 0.000 0.665 79 G HN 0.803 nan 8.290 nan 0.000 0.528 80 H N 0.465 119.554 119.070 0.032 0.000 2.551 80 H HA 0.561 5.117 4.556 0.002 0.000 0.358 80 H C 0.424 175.771 175.328 0.031 0.000 1.151 80 H CA 0.558 56.622 56.048 0.026 0.000 1.374 80 H CB 1.395 31.170 29.762 0.021 0.000 1.473 80 H HN 0.214 nan 8.280 nan 0.000 0.574 81 S N 0.536 116.326 115.700 0.151 0.000 2.687 81 S HA 0.187 4.659 4.470 0.004 0.000 0.283 81 S C 0.230 174.875 174.600 0.074 0.000 1.170 81 S CA -0.893 57.363 58.200 0.094 0.000 1.008 81 S CB 1.549 64.788 63.200 0.065 0.000 1.026 81 S HN 0.295 nan 8.310 nan 0.000 0.541 82 V N 2.988 122.930 119.914 0.048 0.000 2.694 82 V HA -0.022 4.100 4.120 0.004 0.000 0.306 82 V C 1.604 177.694 176.094 -0.007 0.000 1.054 82 V CA 0.746 63.050 62.300 0.008 0.000 1.161 82 V CB 0.930 32.752 31.823 -0.001 0.000 0.916 82 V HN 1.128 nan 8.190 nan 0.000 0.490 83 S N 2.923 118.606 115.700 -0.028 0.000 2.489 83 S HA 0.228 4.700 4.470 0.004 0.000 0.228 83 S C 0.692 175.269 174.600 -0.039 0.000 0.995 83 S CA 0.357 58.539 58.200 -0.030 0.000 0.934 83 S CB 0.082 63.258 63.200 -0.040 0.000 0.771 83 S HN 1.085 nan 8.310 nan 0.000 0.522 84 A N 2.440 125.229 122.820 -0.052 0.000 2.337 84 A HA 0.785 5.107 4.320 0.004 0.000 0.331 84 A C -2.753 174.794 177.584 -0.060 0.000 1.137 84 A CA -2.320 49.681 52.037 -0.061 0.000 0.807 84 A CB 0.661 19.613 19.000 -0.080 0.000 1.250 84 A HN 0.271 nan 8.150 nan 0.000 0.468 85 P HA 0.066 nan 4.420 nan 0.000 0.269 85 P C 0.288 177.530 177.300 -0.097 0.000 1.215 85 P CA 0.071 63.133 63.100 -0.065 0.000 0.780 85 P CB 0.547 32.218 31.700 -0.048 0.000 0.898 86 Q N 1.076 120.776 119.800 -0.166 0.000 2.112 86 Q HA -0.237 4.105 4.340 0.004 0.000 0.206 86 Q C 1.893 177.784 176.000 -0.182 0.000 0.987 86 Q CA 2.008 57.575 55.803 -0.393 0.000 0.858 86 Q CB -0.196 28.169 28.738 -0.623 0.000 0.905 86 Q HN 0.660 nan 8.270 nan 0.000 0.420 87 E N 0.194 120.368 120.200 -0.043 0.000 2.333 87 E HA -0.178 4.174 4.350 0.004 0.000 0.198 87 E C 0.887 177.613 176.600 0.209 0.000 1.007 87 E CA 1.013 57.473 56.400 0.099 0.000 0.845 87 E CB -0.109 29.634 29.700 0.072 0.000 0.766 87 E HN 0.286 nan 8.360 nan 0.000 0.507 88 N N 0.548 119.297 118.700 0.082 0.000 2.412 88 N HA 0.060 4.802 4.740 0.004 0.000 0.184 88 N C -0.162 175.426 175.510 0.130 0.000 1.101 88 N CA 0.210 53.248 53.050 -0.020 0.000 0.881 88 N CB 0.263 38.647 38.487 -0.172 0.000 0.969 88 N HN 0.136 nan 8.380 nan 0.000 0.459 89 R N 0.762 121.374 120.500 0.188 0.000 2.349 89 R HA 0.490 4.832 4.340 0.004 0.000 0.299 89 R C 0.158 176.541 176.300 0.140 0.000 1.027 89 R CA -0.428 55.724 56.100 0.087 0.000 0.958 89 R CB 1.389 31.726 30.300 0.061 0.000 1.047 89 R HN 0.134 nan 8.270 nan 0.000 0.468 90 I N -1.509 118.977 120.570 -0.140 0.000 3.002 90 I HA 0.524 4.696 4.170 0.004 0.000 0.310 90 I C -1.353 174.434 176.117 -0.549 0.000 1.087 90 I CA -1.298 59.885 61.300 -0.195 0.000 1.017 90 I CB 1.983 39.867 38.000 -0.194 0.000 1.226 90 I HN 0.415 nan 8.210 nan 0.000 0.443 91 Y N 2.985 123.290 120.300 0.008 0.000 2.332 91 Y HA 0.573 5.125 4.550 0.003 0.000 0.326 91 Y C -0.560 175.344 175.900 0.007 0.000 0.978 91 Y CA -0.921 57.189 58.100 0.016 0.000 1.205 91 Y CB 2.077 40.529 38.460 -0.014 0.000 1.131 91 Y HN 0.276 nan 8.280 nan 0.000 0.462 92 V N 5.211 125.197 119.914 0.120 0.000 2.333 92 V HA 0.232 4.354 4.120 0.004 0.000 0.274 92 V C -0.009 176.098 176.094 0.021 0.000 1.028 92 V CA -0.720 61.627 62.300 0.078 0.000 0.851 92 V CB 1.068 32.971 31.823 0.134 0.000 1.000 92 V HN 0.714 nan 8.190 nan 0.000 0.456 93 M N 4.860 124.444 119.600 -0.026 0.000 2.264 93 M HA 0.309 4.791 4.480 0.004 0.000 0.340 93 M C -0.324 175.890 176.300 -0.143 0.000 1.420 93 M CA -0.037 55.208 55.300 -0.092 0.000 1.254 93 M CB 0.027 32.568 32.600 -0.099 0.000 1.575 93 M HN 0.565 nan 8.290 nan 0.000 0.452 94 D N 2.377 122.652 120.400 -0.209 0.000 2.380 94 D HA 0.170 4.812 4.640 0.004 0.000 0.230 94 D C 0.862 177.066 176.300 -0.161 0.000 1.154 94 D CA 0.153 54.034 54.000 -0.199 0.000 0.859 94 D CB 1.020 41.629 40.800 -0.319 0.000 1.045 94 D HN 0.751 nan 8.370 nan 0.000 0.495 95 S N 2.212 117.834 115.700 -0.129 0.000 2.423 95 S HA -0.130 4.342 4.470 0.004 0.000 0.231 95 S C 1.107 175.674 174.600 -0.054 0.000 1.014 95 S CA 0.470 58.606 58.200 -0.107 0.000 0.965 95 S CB -0.426 62.726 63.200 -0.080 0.000 0.785 95 S HN 0.509 nan 8.310 nan 0.000 0.495 96 V N 1.653 121.556 119.914 -0.018 0.000 5.830 96 V HA -0.231 3.891 4.120 0.004 0.000 0.274 96 V C 0.782 176.900 176.094 0.039 0.000 0.632 96 V CA 0.968 63.285 62.300 0.029 0.000 0.594 96 V CB -2.984 28.862 31.823 0.039 0.000 0.249 96 V HN 0.608 nan 8.190 nan 0.000 0.697 97 F N 0.714 120.601 119.950 -0.105 0.000 2.202 97 F HA -0.186 4.344 4.527 0.004 0.000 0.301 97 F C 2.085 177.805 175.800 -0.134 0.000 1.082 97 F CA 2.407 60.336 58.000 -0.117 0.000 1.313 97 F CB 0.072 39.004 39.000 -0.114 0.000 1.024 97 F HN 0.345 nan 8.300 nan 0.000 0.495 98 M N -1.053 118.494 119.600 -0.088 0.000 2.358 98 M HA -0.140 4.342 4.480 0.004 0.000 0.264 98 M C 0.146 175.970 176.300 -0.793 0.000 1.064 98 M CA 1.497 56.574 55.300 -0.372 0.000 1.093 98 M CB -0.909 31.518 32.600 -0.288 0.000 1.401 98 M HN 0.121 nan 8.290 nan 0.000 0.440 99 H N -0.508 118.524 119.070 -0.063 0.000 2.597 99 H HA 0.190 4.750 4.556 0.007 0.000 0.225 99 H C 0.613 175.910 175.328 -0.052 0.000 1.422 99 H CA -0.405 55.615 56.048 -0.046 0.000 1.335 99 H CB 0.280 30.035 29.762 -0.013 0.000 1.783 99 H HN 0.093 nan 8.280 nan 0.000 0.513 100 L N 1.988 123.169 121.223 -0.069 0.000 2.456 100 L HA -0.068 4.274 4.340 0.004 0.000 0.224 100 L C 2.197 179.051 176.870 -0.027 0.000 1.148 100 L CA 1.640 56.399 54.840 -0.134 0.000 0.825 100 L CB -0.311 41.555 42.059 -0.322 0.000 0.937 100 L HN 0.412 nan 8.230 nan 0.000 0.450 101 T N -4.267 110.382 114.554 0.159 0.000 3.118 101 T HA -0.075 4.278 4.350 0.004 0.000 0.260 101 T C 1.210 175.974 174.700 0.107 0.000 1.139 101 T CA 0.702 62.933 62.100 0.218 0.000 1.085 101 T CB -0.269 68.721 68.868 0.203 0.000 0.934 101 T HN 0.484 nan 8.240 nan 0.000 0.518 102 E N 1.972 122.215 120.200 0.071 0.000 2.989 102 E HA 0.222 4.574 4.350 0.004 0.000 0.207 102 E C -0.094 176.514 176.600 0.013 0.000 0.989 102 E CA -0.369 56.062 56.400 0.051 0.000 1.186 102 E CB 0.448 30.185 29.700 0.061 0.000 1.141 102 E HN 0.629 nan 8.360 nan 0.000 0.454 103 S N 1.268 116.947 115.700 -0.035 0.000 2.569 103 S HA 0.233 4.706 4.470 0.004 0.000 0.274 103 S C 0.229 174.777 174.600 -0.087 0.000 1.353 103 S CA -0.424 57.725 58.200 -0.085 0.000 1.023 103 S CB 1.080 64.197 63.200 -0.139 0.000 0.876 103 S HN 0.389 nan 8.310 nan 0.000 0.540 104 R N -0.269 120.146 120.500 -0.142 0.000 2.728 104 R HA 0.517 4.859 4.340 0.004 0.000 0.274 104 R C -2.197 173.969 176.300 -0.223 0.000 1.030 104 R CA -0.922 55.088 56.100 -0.150 0.000 0.876 104 R CB 0.442 30.695 30.300 -0.078 0.000 1.259 104 R HN 0.497 nan 8.270 nan 0.000 0.468 105 V N 2.290 122.111 119.914 -0.155 0.000 2.394 105 V HA 0.372 4.495 4.120 0.004 0.000 0.282 105 V C -0.322 175.774 176.094 0.002 0.000 1.031 105 V CA -0.739 61.506 62.300 -0.091 0.000 0.881 105 V CB 1.001 32.811 31.823 -0.022 0.000 0.982 105 V HN 0.568 nan 8.190 nan 0.000 0.451 106 H N 3.027 122.136 119.070 0.064 0.000 2.489 106 H HA 0.528 5.086 4.556 0.003 0.000 0.322 106 H C -0.423 174.832 175.328 -0.121 0.000 1.091 106 H CA -0.681 55.388 56.048 0.035 0.000 1.291 106 H CB 1.886 31.835 29.762 0.313 0.000 1.436 106 H HN 0.406 nan 8.280 nan 0.000 0.480 107 V N 5.337 125.050 119.914 -0.335 0.000 2.370 107 V HA 0.233 4.355 4.120 0.004 0.000 0.279 107 V C -0.498 175.230 176.094 -0.610 0.000 1.029 107 V CA -0.584 61.424 62.300 -0.488 0.000 0.870 107 V CB 0.137 31.692 31.823 -0.448 0.000 0.984 107 V HN 0.600 nan 8.190 nan 0.000 0.451 108 Y N 1.380 121.473 120.300 -0.344 0.000 2.562 108 Y HA 0.451 5.004 4.550 0.005 0.000 0.343 108 Y C 0.151 175.950 175.900 -0.167 0.000 1.025 108 Y CA -0.918 57.059 58.100 -0.205 0.000 1.082 108 Y CB 1.779 40.185 38.460 -0.090 0.000 1.264 108 Y HN 0.551 nan 8.280 nan 0.000 0.478 109 D N 1.415 121.848 120.400 0.054 0.000 2.347 109 D HA 0.009 4.651 4.640 0.004 0.000 0.235 109 D C 0.337 176.641 176.300 0.007 0.000 1.149 109 D CA -0.224 53.761 54.000 -0.026 0.000 0.850 109 D CB 0.631 41.386 40.800 -0.075 0.000 1.061 109 D HN 0.610 nan 8.370 nan 0.000 0.487 110 Y N 1.884 122.206 120.300 0.036 0.000 2.509 110 Y HA -0.077 4.475 4.550 0.004 0.000 0.293 110 Y C 1.991 177.910 175.900 0.033 0.000 1.133 110 Y CA 1.295 59.408 58.100 0.022 0.000 1.283 110 Y CB -0.846 37.633 38.460 0.033 0.000 1.001 110 Y HN 0.297 nan 8.280 nan 0.000 0.555 111 T N -1.376 112.870 114.554 -0.514 0.000 2.995 111 T HA -0.097 4.255 4.350 0.004 0.000 0.269 111 T C 1.023 175.661 174.700 -0.105 0.000 1.091 111 T CA 1.212 63.122 62.100 -0.316 0.000 1.128 111 T CB -0.490 68.148 68.868 -0.382 0.000 0.891 111 T HN 0.640 nan 8.240 nan 0.000 0.492 112 N N -0.479 118.177 118.700 -0.072 0.000 2.036 112 N HA 0.237 4.980 4.740 0.004 0.000 0.228 112 N C 1.283 176.804 175.510 0.018 0.000 1.368 112 N CA 0.342 53.378 53.050 -0.024 0.000 0.846 112 N CB -0.051 38.416 38.487 -0.033 0.000 1.145 112 N HN 0.520 nan 8.380 nan 0.000 0.502 113 G N 0.846 109.675 108.800 0.048 0.000 2.162 113 G HA2 -0.370 3.593 3.960 0.004 0.000 0.260 113 G HA3 -0.370 3.593 3.960 0.004 0.000 0.260 113 G C -0.167 174.881 174.900 0.247 0.000 0.976 113 G CA 0.554 45.720 45.100 0.109 0.000 0.655 113 G HN 0.685 nan 8.290 nan 0.000 0.533 114 K N -0.064 120.435 120.400 0.165 0.000 2.298 114 K HA 0.477 4.799 4.320 0.004 0.000 0.280 114 K C -0.010 176.644 176.600 0.089 0.000 1.032 114 K CA -0.890 55.473 56.287 0.127 0.000 0.958 114 K CB 0.150 32.666 32.500 0.028 0.000 0.978 114 K HN 0.069 nan 8.250 nan 0.000 0.472 115 F N 5.786 125.612 119.950 -0.206 0.000 2.504 115 F HA 0.103 4.632 4.527 0.003 0.000 0.369 115 F C 0.358 175.949 175.800 -0.348 0.000 1.082 115 F CA 0.030 57.666 58.000 -0.607 0.000 1.216 115 F CB 0.449 39.125 39.000 -0.540 0.000 1.108 115 F HN 0.532 nan 8.300 nan 0.000 0.554 116 L N 4.925 125.659 121.223 -0.814 0.000 2.575 116 L HA 0.481 4.824 4.340 0.004 0.000 0.228 116 L C 1.008 177.573 176.870 -0.509 0.000 1.075 116 L CA 0.387 54.937 54.840 -0.482 0.000 0.867 116 L CB -0.199 41.652 42.059 -0.346 0.000 1.097 116 L HN 0.854 nan 8.230 nan 0.000 0.485 117 G N 0.492 108.722 108.800 -0.951 0.000 2.343 117 G HA2 0.406 4.368 3.960 0.004 0.000 0.289 117 G HA3 0.406 4.368 3.960 0.004 0.000 0.289 117 G C -1.695 172.896 174.900 -0.515 0.000 1.295 117 G CA -0.244 44.547 45.100 -0.515 0.000 0.869 117 G HN -0.038 nan 8.290 nan 0.000 0.522 118 M N -1.912 117.618 119.600 -0.117 0.000 2.682 118 M HA 0.827 5.309 4.480 0.004 0.000 0.272 118 M C -1.541 174.743 176.300 -0.027 0.000 1.232 118 M CA -0.970 54.335 55.300 0.008 0.000 0.849 118 M CB 1.849 34.603 32.600 0.256 0.000 1.695 118 M HN 0.852 nan 8.290 nan 0.000 0.481 119 V N 2.053 121.893 119.914 -0.124 0.000 2.483 119 V HA 0.697 4.819 4.120 0.004 0.000 0.297 119 V C -2.377 173.543 176.094 -0.290 0.000 1.027 119 V CA -1.245 60.811 62.300 -0.407 0.000 0.855 119 V CB 1.976 33.374 31.823 -0.708 0.000 0.995 119 V HN 0.820 nan 8.190 nan 0.000 0.424 120 P HA 0.216 nan 4.420 nan 0.000 0.276 120 P C 0.184 177.451 177.300 -0.055 0.000 1.230 120 P CA 0.060 63.137 63.100 -0.038 0.000 0.776 120 P CB 1.079 32.838 31.700 0.098 0.000 0.888 121 T N -0.896 113.630 114.554 -0.047 0.000 3.393 121 T HA 0.534 4.886 4.350 0.004 0.000 0.298 121 T C 0.717 175.367 174.700 -0.085 0.000 1.004 121 T CA 0.278 62.342 62.100 -0.060 0.000 0.956 121 T CB -0.461 68.347 68.868 -0.101 0.000 1.182 121 T HN 0.607 nan 8.240 nan 0.000 0.497 122 A N 1.877 124.669 122.820 -0.046 0.000 5.578 122 A HA -0.168 4.154 4.320 0.004 0.000 0.312 122 A C -0.021 177.550 177.584 -0.022 0.000 1.861 122 A CA 0.812 52.811 52.037 -0.063 0.000 0.719 122 A CB -1.745 17.062 19.000 -0.321 0.000 1.323 122 A HN 1.121 nan 8.150 nan 0.000 0.387 123 F N 2.339 122.198 119.950 -0.151 0.000 2.444 123 F HA 0.477 5.005 4.527 0.003 0.000 0.360 123 F C 1.003 176.770 175.800 -0.055 0.000 1.106 123 F CA 0.584 58.539 58.000 -0.076 0.000 1.170 123 F CB -0.150 38.826 39.000 -0.040 0.000 1.113 123 F HN 1.000 nan 8.300 nan 0.000 0.521 124 N N 3.671 121.981 118.700 -0.650 0.000 2.688 124 N HA -0.186 4.556 4.740 0.004 0.000 0.258 124 N C -0.149 175.269 175.510 -0.153 0.000 1.016 124 N CA 0.746 53.504 53.050 -0.488 0.000 0.747 124 N CB -0.904 37.166 38.487 -0.694 0.000 0.895 124 N HN 0.994 nan 8.380 nan 0.000 0.543 125 G N 0.781 109.496 108.800 -0.141 0.000 2.544 125 G HA2 0.253 4.216 3.960 0.004 0.000 0.242 125 G HA3 0.253 4.216 3.960 0.004 0.000 0.242 125 G C -0.408 174.449 174.900 -0.072 0.000 1.247 125 G CA -0.262 44.792 45.100 -0.077 0.000 0.840 125 G HN 0.617 nan 8.290 nan 0.000 0.578 126 H N -0.924 118.025 119.070 -0.202 0.000 2.670 126 H HA 0.643 5.201 4.556 0.004 0.000 0.361 126 H C -0.895 174.399 175.328 -0.056 0.000 1.169 126 H CA -0.663 55.293 56.048 -0.152 0.000 1.198 126 H CB 2.590 32.193 29.762 -0.265 0.000 1.700 126 H HN 0.406 nan 8.280 nan 0.000 0.542 127 V N 1.763 121.840 119.914 0.271 0.000 3.012 127 V HA 0.313 4.436 4.120 0.004 0.000 0.307 127 V C -1.588 174.697 176.094 0.319 0.000 1.166 127 V CA -0.418 62.059 62.300 0.295 0.000 0.974 127 V CB 2.434 34.300 31.823 0.071 0.000 1.040 127 V HN 0.997 nan 8.190 nan 0.000 0.428 128 Q N 3.651 123.565 119.800 0.190 0.000 2.534 128 Q HA 0.780 5.122 4.340 0.004 0.000 0.290 128 Q C -2.177 173.675 176.000 -0.247 0.000 0.991 128 Q CA -0.920 54.853 55.803 -0.050 0.000 0.783 128 Q CB 2.382 31.050 28.738 -0.117 0.000 1.470 128 Q HN 0.487 nan 8.270 nan 0.000 0.406 129 V N 1.741 121.428 119.914 -0.379 0.000 2.532 129 V HA 0.410 4.532 4.120 0.004 0.000 0.295 129 V C 0.231 176.038 176.094 -0.478 0.000 1.041 129 V CA -0.456 61.505 62.300 -0.565 0.000 0.926 129 V CB 1.509 32.879 31.823 -0.755 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.457 130 S N 3.195 118.517 115.700 -0.631 0.000 2.563 130 S HA 0.048 4.521 4.470 0.004 0.000 0.284 130 S C 0.946 175.434 174.600 -0.187 0.000 1.331 130 S CA -0.295 57.665 58.200 -0.399 0.000 1.047 130 S CB 0.262 63.231 63.200 -0.385 0.000 0.859 130 S HN 0.691 nan 8.310 nan 0.000 0.514 131 N N 2.099 120.756 118.700 -0.073 0.000 2.289 131 N HA -0.121 4.621 4.740 0.004 0.000 0.184 131 N C 1.085 176.585 175.510 -0.016 0.000 1.016 131 N CA 1.524 54.553 53.050 -0.035 0.000 0.872 131 N CB -0.554 37.932 38.487 -0.003 0.000 0.973 131 N HN 0.940 nan 8.380 nan 0.000 0.433 132 D N -1.048 119.342 120.400 -0.016 0.000 2.349 132 D HA 0.076 4.718 4.640 0.004 0.000 0.224 132 D C 1.253 177.570 176.300 0.029 0.000 1.029 132 D CA 0.723 54.727 54.000 0.008 0.000 0.879 132 D CB -0.437 40.368 40.800 0.008 0.000 0.906 132 D HN 0.217 nan 8.370 nan 0.000 0.528 133 G N 0.588 109.391 108.800 0.005 0.000 2.184 133 G HA2 -0.403 3.559 3.960 0.004 0.000 0.264 133 G HA3 -0.403 3.559 3.960 0.004 0.000 0.264 133 G C 1.140 176.135 174.900 0.158 0.000 0.975 133 G CA 0.587 45.765 45.100 0.130 0.000 0.642 133 G HN 0.482 nan 8.290 nan 0.000 0.536 134 K N -0.614 119.803 120.400 0.028 0.000 2.262 134 K HA 0.135 4.457 4.320 0.004 0.000 0.200 134 K C 0.811 177.405 176.600 -0.010 0.000 1.049 134 K CA 0.686 56.992 56.287 0.032 0.000 0.979 134 K CB 0.106 32.616 32.500 0.016 0.000 0.773 134 K HN 0.174 nan 8.250 nan 0.000 0.474 135 K N 0.694 121.014 120.400 -0.133 0.000 2.443 135 K HA 0.439 4.761 4.320 0.004 0.000 0.251 135 K C -0.656 175.712 176.600 -0.388 0.000 0.972 135 K CA -0.608 55.570 56.287 -0.182 0.000 0.833 135 K CB 2.197 34.607 32.500 -0.150 0.000 1.317 135 K HN -0.100 nan 8.250 nan 0.000 0.441 136 I N 1.952 122.388 120.570 -0.223 0.000 2.412 136 I HA 0.347 4.519 4.170 0.004 0.000 0.296 136 I C -0.679 175.405 176.117 -0.055 0.000 0.987 136 I CA -0.882 60.261 61.300 -0.262 0.000 1.180 136 I CB 0.923 38.849 38.000 -0.123 0.000 1.340 136 I HN 0.378 nan 8.210 nan 0.000 0.455 137 Y N 3.478 123.828 120.300 0.083 0.000 2.352 137 Y HA 0.503 5.055 4.550 0.004 0.000 0.339 137 Y C 0.597 176.712 175.900 0.359 0.000 0.992 137 Y CA -0.975 57.264 58.100 0.233 0.000 1.100 137 Y CB 2.042 40.593 38.460 0.152 0.000 1.192 137 Y HN 0.500 nan 8.280 nan 0.000 0.458 138 T N 1.127 115.993 114.554 0.519 0.000 2.924 138 T HA 0.688 5.041 4.350 0.004 0.000 0.291 138 T C -0.789 173.979 174.700 0.113 0.000 1.045 138 T CA -0.990 61.280 62.100 0.282 0.000 1.015 138 T CB 2.139 71.079 68.868 0.119 0.000 1.103 138 T HN 0.716 nan 8.240 nan 0.000 0.496 139 M N 2.166 121.604 119.600 -0.270 0.000 2.263 139 M HA 0.601 5.084 4.480 0.004 0.000 0.295 139 M C -1.192 174.987 176.300 -0.203 0.000 1.028 139 M CA -0.151 54.916 55.300 -0.387 0.000 0.921 139 M CB 1.944 33.918 32.600 -1.043 0.000 1.601 139 M HN 1.034 nan 8.290 nan 0.000 0.440 140 T N 1.610 116.094 114.554 -0.116 0.000 2.711 140 T HA 0.627 4.980 4.350 0.004 0.000 0.302 140 T C -1.555 173.068 174.700 -0.129 0.000 1.373 140 T CA -0.312 61.710 62.100 -0.131 0.000 1.000 140 T CB 2.189 70.931 68.868 -0.211 0.000 1.483 140 T HN 0.690 nan 8.240 nan 0.000 0.499 141 T N 2.094 116.557 114.554 -0.151 0.000 2.848 141 T HA 0.691 5.043 4.350 0.004 0.000 0.285 141 T C -1.584 172.949 174.700 -0.279 0.000 0.995 141 T CA -0.255 61.769 62.100 -0.127 0.000 0.970 141 T CB 0.605 69.485 68.868 0.019 0.000 0.976 141 T HN 0.439 nan 8.240 nan 0.000 0.441 142 Y N 1.419 121.669 120.300 -0.084 0.000 2.549 142 Y HA 0.560 5.112 4.550 0.003 0.000 0.339 142 Y C 0.843 176.574 175.900 -0.283 0.000 1.053 142 Y CA -1.000 57.057 58.100 -0.071 0.000 1.105 142 Y CB 1.553 39.989 38.460 -0.039 0.000 1.258 142 Y HN 0.574 nan 8.280 nan 0.000 0.478 143 H N 0.164 119.324 119.070 0.151 0.000 2.821 143 H HA 0.202 4.760 4.556 0.003 0.000 0.373 143 H C 0.006 175.370 175.328 0.060 0.000 1.165 143 H CA -0.631 55.456 56.048 0.065 0.000 1.154 143 H CB 2.192 31.953 29.762 -0.001 0.000 1.765 143 H HN 0.800 nan 8.280 nan 0.000 0.549 144 E N 0.720 121.009 120.200 0.148 0.000 2.130 144 E HA -0.151 4.202 4.350 0.004 0.000 0.196 144 E C 0.546 177.188 176.600 0.069 0.000 0.998 144 E CA 1.085 57.530 56.400 0.075 0.000 0.806 144 E CB 0.337 30.065 29.700 0.046 0.000 0.738 144 E HN 0.214 nan 8.360 nan 0.000 0.459 145 R N -0.505 120.042 120.500 0.079 0.000 2.690 145 R HA 0.272 4.614 4.340 0.004 0.000 0.419 145 R C 0.718 177.042 176.300 0.039 0.000 1.090 145 R CA -0.111 56.017 56.100 0.046 0.000 1.064 145 R CB 0.173 30.484 30.300 0.019 0.000 1.391 145 R HN 0.203 nan 8.270 nan 0.000 0.586 146 I N -0.744 119.879 120.570 0.089 0.000 4.713 146 I HA -0.463 3.710 4.170 0.004 0.000 0.044 146 I C 1.355 177.416 176.117 -0.094 0.000 0.627 146 I CA 2.489 63.828 61.300 0.065 0.000 0.714 146 I CB -1.435 36.595 38.000 0.049 0.000 0.668 146 I HN 0.249 nan 8.210 nan 0.000 0.156 147 T N 0.280 114.761 114.554 -0.121 0.000 3.069 147 T HA 0.373 4.725 4.350 0.004 0.000 0.252 147 T C 0.360 174.934 174.700 -0.210 0.000 1.053 147 T CA 0.257 62.235 62.100 -0.204 0.000 0.964 147 T CB -0.042 68.753 68.868 -0.122 0.000 1.005 147 T HN 0.748 nan 8.240 nan 0.000 0.532 148 R N -0.812 119.595 120.500 -0.154 0.000 2.752 148 R HA 0.670 5.013 4.340 0.004 0.000 0.271 148 R C -0.073 176.213 176.300 -0.023 0.000 1.026 148 R CA -0.592 55.445 56.100 -0.105 0.000 0.901 148 R CB 0.478 30.743 30.300 -0.058 0.000 1.243 148 R HN 0.375 nan 8.270 nan 0.000 0.463 149 G N 0.278 109.085 108.800 0.012 0.000 2.710 149 G HA2 -0.162 3.800 3.960 0.004 0.000 0.668 149 G HA3 -0.162 3.800 3.960 0.004 0.000 0.668 149 G C -1.183 173.798 174.900 0.135 0.000 1.320 149 G CA -0.282 44.855 45.100 0.061 0.000 0.860 149 G HN 0.578 nan 8.290 nan 0.000 0.538 150 K N 0.006 120.464 120.400 0.097 0.000 2.401 150 K HA 0.449 4.772 4.320 0.004 0.000 0.278 150 K C 0.903 177.541 176.600 0.064 0.000 1.018 150 K CA 0.574 56.909 56.287 0.080 0.000 0.981 150 K CB 0.857 33.375 32.500 0.029 0.000 0.933 150 K HN 0.910 nan 8.250 nan 0.000 0.477 151 R N 2.033 122.531 120.500 -0.004 0.000 2.390 151 R HA 0.233 4.576 4.340 0.004 0.000 0.291 151 R C -0.887 175.313 176.300 -0.167 0.000 1.070 151 R CA 0.096 56.019 56.100 -0.295 0.000 1.014 151 R CB 0.734 30.909 30.300 -0.208 0.000 1.007 151 R HN 0.683 nan 8.270 nan 0.000 0.466 152 S N 3.503 119.103 115.700 -0.167 0.000 2.707 152 S HA 0.207 4.679 4.470 0.004 0.000 0.312 152 S C -1.535 173.065 174.600 -0.000 0.000 1.116 152 S CA -0.917 57.261 58.200 -0.037 0.000 1.078 152 S CB 1.397 64.615 63.200 0.030 0.000 0.997 152 S HN 0.568 nan 8.310 nan 0.000 0.477 153 D N 2.621 123.005 120.400 -0.026 0.000 2.210 153 D HA 0.538 5.180 4.640 0.004 0.000 0.249 153 D C 0.029 176.347 176.300 0.031 0.000 1.078 153 D CA -0.137 53.855 54.000 -0.013 0.000 0.875 153 D CB 1.547 42.319 40.800 -0.047 0.000 1.175 153 D HN 0.381 nan 8.370 nan 0.000 0.440 154 V N -0.815 119.141 119.914 0.070 0.000 3.114 154 V HA 0.672 4.794 4.120 0.004 0.000 0.308 154 V C -0.682 175.482 176.094 0.116 0.000 1.168 154 V CA -0.919 61.456 62.300 0.123 0.000 1.015 154 V CB 1.882 33.845 31.823 0.232 0.000 1.050 154 V HN 0.188 nan 8.190 nan 0.000 0.433 155 V N 2.057 122.067 119.914 0.161 0.000 2.472 155 V HA 0.568 4.691 4.120 0.004 0.000 0.290 155 V C -0.055 176.213 176.094 0.290 0.000 1.037 155 V CA -0.266 62.164 62.300 0.216 0.000 0.908 155 V CB 1.502 33.461 31.823 0.227 0.000 0.985 155 V HN 1.048 nan 8.190 nan 0.000 0.454 156 E N 2.748 123.189 120.200 0.402 0.000 2.212 156 E HA 0.579 4.931 4.350 0.004 0.000 0.268 156 E C -1.465 175.455 176.600 0.534 0.000 0.902 156 E CA -0.730 55.977 56.400 0.512 0.000 0.779 156 E CB 2.651 32.839 29.700 0.813 0.000 1.172 156 E HN 0.407 nan 8.360 nan 0.000 0.409 157 V N 2.713 122.811 119.914 0.306 0.000 2.394 157 V HA 0.330 4.453 4.120 0.004 0.000 0.282 157 V C -0.972 175.187 176.094 0.108 0.000 1.031 157 V CA -0.654 61.829 62.300 0.305 0.000 0.881 157 V CB 0.271 32.188 31.823 0.157 0.000 0.982 157 V HN 0.597 nan 8.190 nan 0.000 0.451 158 W N 1.822 123.162 121.300 0.068 0.000 2.736 158 W HA 0.477 5.138 4.660 0.001 0.000 0.335 158 W C -0.125 176.396 176.519 0.003 0.000 1.059 158 W CA -0.894 56.475 57.345 0.040 0.000 1.226 158 W CB 1.244 30.766 29.460 0.104 0.000 1.416 158 W HN 0.567 nan 8.180 nan 0.000 0.505 159 D N 1.037 121.549 120.400 0.187 0.000 2.390 159 D HA 0.339 4.981 4.640 0.004 0.000 0.249 159 D C 1.041 177.447 176.300 0.177 0.000 1.144 159 D CA 0.458 54.535 54.000 0.128 0.000 0.880 159 D CB 1.572 42.419 40.800 0.079 0.000 1.182 159 D HN 0.428 nan 8.370 nan 0.000 0.451 160 A N 3.462 126.360 122.820 0.130 0.000 2.014 160 A HA -0.098 4.224 4.320 0.004 0.000 0.218 160 A C 1.559 179.258 177.584 0.192 0.000 1.163 160 A CA 1.040 53.180 52.037 0.172 0.000 0.652 160 A CB -0.060 19.058 19.000 0.196 0.000 0.808 160 A HN 0.640 nan 8.150 nan 0.000 0.449 161 D N -0.714 119.769 120.400 0.138 0.000 2.262 161 D HA 0.015 4.658 4.640 0.004 0.000 0.212 161 D C 1.553 177.915 176.300 0.103 0.000 0.964 161 D CA 0.727 54.790 54.000 0.105 0.000 0.875 161 D CB -0.027 40.814 40.800 0.069 0.000 0.996 161 D HN 0.141 nan 8.370 nan 0.000 0.497 162 K N 0.470 120.937 120.400 0.112 0.000 2.379 162 K HA 0.188 4.510 4.320 0.004 0.000 0.194 162 K C 0.667 177.370 176.600 0.171 0.000 1.031 162 K CA -0.150 56.206 56.287 0.114 0.000 1.037 162 K CB 0.555 33.105 32.500 0.082 0.000 0.824 162 K HN 0.160 nan 8.250 nan 0.000 0.516 163 L N 2.408 123.767 121.223 0.227 0.000 3.660 163 L HA -0.217 4.125 4.340 0.004 0.000 0.440 163 L C -0.300 176.892 176.870 0.537 0.000 1.262 163 L CA 0.769 55.817 54.840 0.346 0.000 0.837 163 L CB -2.324 39.869 42.059 0.224 0.000 1.689 163 L HN 0.211 nan 8.230 nan 0.000 0.890 164 T N -3.119 111.686 114.554 0.419 0.000 2.885 164 T HA 0.582 4.934 4.350 0.004 0.000 0.285 164 T C -0.448 174.097 174.700 -0.259 0.000 1.019 164 T CA -0.778 61.421 62.100 0.164 0.000 1.010 164 T CB 2.301 71.201 68.868 0.052 0.000 1.022 164 T HN 0.148 nan 8.240 nan 0.000 0.466 165 F N 1.794 121.118 119.950 -1.043 0.000 2.495 165 F HA 0.328 4.858 4.527 0.004 0.000 0.365 165 F C 1.020 176.476 175.800 -0.573 0.000 1.090 165 F CA -0.221 56.950 58.000 -1.381 0.000 1.235 165 F CB 0.670 38.961 39.000 -1.183 0.000 1.119 165 F HN 0.836 nan 8.300 nan 0.000 0.562 166 E N 3.073 122.474 120.200 -1.331 0.000 2.288 166 E HA 0.119 4.472 4.350 0.004 0.000 0.200 166 E C -0.411 175.535 176.600 -1.090 0.000 0.880 166 E CA -0.121 55.733 56.400 -0.909 0.000 0.971 166 E CB 0.592 30.034 29.700 -0.430 0.000 0.954 166 E HN 0.480 nan 8.360 nan 0.000 0.489 167 K N 1.105 120.800 120.400 -1.175 0.000 2.542 167 K HA 0.200 4.522 4.320 0.004 0.000 0.259 167 K C -1.847 174.653 176.600 -0.167 0.000 0.932 167 K CA -0.437 55.543 56.287 -0.513 0.000 0.820 167 K CB 2.392 34.761 32.500 -0.219 0.000 1.345 167 K HN -0.100 nan 8.250 nan 0.000 0.432 168 E N 4.768 125.078 120.200 0.184 0.000 2.166 168 E HA 0.363 4.715 4.350 0.004 0.000 0.275 168 E C -1.118 175.573 176.600 0.152 0.000 0.941 168 E CA -0.695 55.877 56.400 0.288 0.000 0.784 168 E CB 1.019 30.907 29.700 0.314 0.000 1.115 168 E HN 0.480 nan 8.360 nan 0.000 0.399 169 I N 3.413 124.072 120.570 0.149 0.000 2.362 169 I HA 0.186 4.358 4.170 0.004 0.000 0.289 169 I C -0.280 175.903 176.117 0.110 0.000 0.994 169 I CA -0.684 60.685 61.300 0.114 0.000 1.158 169 I CB 1.919 39.983 38.000 0.107 0.000 1.315 169 I HN 0.416 nan 8.210 nan 0.000 0.451 170 S N 7.117 122.864 115.700 0.080 0.000 2.531 170 S HA 0.501 4.974 4.470 0.004 0.000 0.279 170 S C -0.118 174.478 174.600 -0.006 0.000 1.305 170 S CA -0.444 57.779 58.200 0.038 0.000 1.058 170 S CB 0.530 63.741 63.200 0.018 0.000 0.899 170 S HN 0.332 nan 8.310 nan 0.000 0.493 171 L N 4.021 125.200 121.223 -0.073 0.000 2.322 171 L HA 0.566 4.908 4.340 0.004 0.000 0.269 171 L C -2.086 174.603 176.870 -0.303 0.000 1.012 171 L CA -2.612 52.077 54.840 -0.251 0.000 0.815 171 L CB 1.134 43.111 42.059 -0.137 0.000 1.295 171 L HN 0.374 nan 8.230 nan 0.000 0.438 172 P HA 0.112 nan 4.420 nan 0.000 0.272 172 P C -2.536 174.666 177.300 -0.164 0.000 1.223 172 P CA -1.389 61.541 63.100 -0.283 0.000 0.784 172 P CB -0.093 31.417 31.700 -0.316 0.000 0.923 173 P HA 0.106 nan 4.420 nan 0.000 0.226 173 P C 0.024 177.309 177.300 -0.025 0.000 1.783 173 P CA 0.172 63.238 63.100 -0.056 0.000 0.980 173 P CB -0.588 31.087 31.700 -0.042 0.000 1.967 174 K N 0.082 120.466 120.400 -0.026 0.000 2.625 174 K HA 0.174 4.496 4.320 0.004 0.000 0.190 174 K C 0.236 176.850 176.600 0.024 0.000 1.174 174 K CA -0.741 55.554 56.287 0.014 0.000 1.103 174 K CB 0.063 32.578 32.500 0.024 0.000 0.900 174 K HN -0.036 nan 8.250 nan 0.000 0.540 175 R N 0.588 121.086 120.500 -0.004 0.000 2.679 175 R HA 0.188 4.531 4.340 0.004 0.000 0.268 175 R C 0.077 176.377 176.300 -0.000 0.000 1.044 175 R CA -0.543 55.546 56.100 -0.019 0.000 1.105 175 R CB 0.402 30.663 30.300 -0.066 0.000 0.989 175 R HN 0.026 nan 8.270 nan 0.000 0.447 176 V N 3.146 123.046 119.914 -0.023 0.000 2.540 176 V HA -0.008 4.114 4.120 0.004 0.000 0.297 176 V C -0.351 175.757 176.094 0.024 0.000 1.024 176 V CA 0.529 62.861 62.300 0.054 0.000 1.105 176 V CB 0.310 32.160 31.823 0.044 0.000 0.938 176 V HN 0.844 nan 8.190 nan 0.000 0.482 177 Q N 5.435 125.325 119.800 0.150 0.000 2.347 177 Q HA 0.712 5.054 4.340 0.004 0.000 0.262 177 Q C 0.100 176.253 176.000 0.254 0.000 0.980 177 Q CA 0.113 56.038 55.803 0.202 0.000 0.867 177 Q CB 1.778 30.684 28.738 0.280 0.000 1.242 177 Q HN 1.073 nan 8.270 nan 0.000 0.453 178 G N 1.341 110.319 108.800 0.297 0.000 2.349 178 G HA2 0.259 4.221 3.960 0.004 0.000 0.294 178 G HA3 0.259 4.221 3.960 0.004 0.000 0.294 178 G C -1.262 173.827 174.900 0.315 0.000 1.380 178 G CA -1.049 44.246 45.100 0.324 0.000 0.811 178 G HN 0.422 nan 8.290 nan 0.000 0.519 179 L N 0.550 121.922 121.223 0.248 0.000 2.482 179 L HA 0.162 4.504 4.340 0.004 0.000 0.273 179 L C 0.558 177.470 176.870 0.069 0.000 1.228 179 L CA -0.468 54.404 54.840 0.053 0.000 0.827 179 L CB 0.339 42.363 42.059 -0.058 0.000 1.099 179 L HN 0.458 nan 8.230 nan 0.000 0.494 180 N N 1.769 120.353 118.700 -0.194 0.000 3.303 180 N HA 0.089 4.831 4.740 0.004 0.000 0.304 180 N C -0.791 174.692 175.510 -0.045 0.000 1.302 180 N CA 0.023 52.948 53.050 -0.209 0.000 1.213 180 N CB -0.104 38.179 38.487 -0.339 0.000 1.481 180 N HN 0.351 nan 8.380 nan 0.000 0.546 181 Y N 0.599 121.003 120.300 0.173 0.000 2.497 181 Y HA -0.053 4.500 4.550 0.004 0.000 0.334 181 Y C 1.770 177.777 175.900 0.178 0.000 1.199 181 Y CA -0.192 58.031 58.100 0.203 0.000 1.425 181 Y CB 0.725 39.339 38.460 0.258 0.000 1.291 181 Y HN 0.184 nan 8.280 nan 0.000 0.562 182 D N 2.453 123.034 120.400 0.302 0.000 2.133 182 D HA -0.162 4.480 4.640 0.004 0.000 0.195 182 D C 2.123 178.537 176.300 0.191 0.000 0.997 182 D CA 1.708 55.836 54.000 0.212 0.000 0.840 182 D CB -0.463 40.436 40.800 0.166 0.000 0.947 182 D HN 0.892 nan 8.370 nan 0.000 0.452 183 G N -0.051 108.858 108.800 0.182 0.000 2.708 183 G HA2 -0.078 3.884 3.960 0.004 0.000 0.210 183 G HA3 -0.078 3.884 3.960 0.004 0.000 0.210 183 G C 1.428 176.316 174.900 -0.020 0.000 1.141 183 G CA -0.015 45.128 45.100 0.071 0.000 0.788 183 G HN 0.269 nan 8.290 nan 0.000 0.531 184 L N -1.332 119.931 121.223 0.066 0.000 2.509 184 L HA 0.376 4.718 4.340 0.004 0.000 0.222 184 L C 0.118 177.044 176.870 0.092 0.000 1.123 184 L CA 0.083 54.905 54.840 -0.029 0.000 0.856 184 L CB 0.278 42.370 42.059 0.055 0.000 0.985 184 L HN 0.170 nan 8.230 nan 0.000 0.456 185 F N 1.044 120.980 119.950 -0.022 0.000 3.164 185 F HA 0.461 4.991 4.527 0.004 0.000 0.375 185 F C -0.419 175.385 175.800 0.006 0.000 1.257 185 F CA -0.786 57.206 58.000 -0.013 0.000 1.171 185 F CB 0.399 39.441 39.000 0.069 0.000 1.588 185 F HN -0.239 nan 8.300 nan 0.000 0.604 186 R N 2.812 123.165 120.500 -0.245 0.000 3.045 186 R HA 0.619 4.962 4.340 0.004 0.000 0.245 186 R C -1.110 175.021 176.300 -0.282 0.000 1.333 186 R CA -0.806 55.157 56.100 -0.229 0.000 1.036 186 R CB 1.987 32.201 30.300 -0.143 0.000 1.340 186 R HN 0.712 nan 8.270 nan 0.000 0.488 187 Q N -0.837 118.862 119.800 -0.168 0.000 2.511 187 Q HA 0.411 4.754 4.340 0.004 0.000 0.289 187 Q C -0.920 175.061 176.000 -0.033 0.000 1.021 187 Q CA -0.908 54.830 55.803 -0.110 0.000 0.785 187 Q CB 1.631 30.333 28.738 -0.059 0.000 1.472 187 Q HN 0.612 nan 8.270 nan 0.000 0.411 188 T N -1.108 113.468 114.554 0.037 0.000 2.856 188 T HA 0.092 4.445 4.350 0.004 0.000 0.306 188 T C 0.975 175.716 174.700 0.069 0.000 1.062 188 T CA 0.410 62.569 62.100 0.098 0.000 1.083 188 T CB 0.736 69.723 68.868 0.199 0.000 0.984 188 T HN 0.616 nan 8.240 nan 0.000 0.542 189 T N 1.457 116.056 114.554 0.074 0.000 2.759 189 T HA -0.135 4.218 4.350 0.004 0.000 0.269 189 T C 1.612 176.343 174.700 0.051 0.000 1.042 189 T CA 1.758 63.893 62.100 0.058 0.000 1.140 189 T CB -0.593 68.314 68.868 0.065 0.000 0.864 189 T HN 0.942 nan 8.240 nan 0.000 0.455 190 D N 0.589 121.026 120.400 0.062 0.000 2.371 190 D HA 0.112 4.755 4.640 0.004 0.000 0.221 190 D C 1.579 177.890 176.300 0.018 0.000 0.986 190 D CA 0.897 54.923 54.000 0.045 0.000 0.899 190 D CB -0.858 39.976 40.800 0.058 0.000 0.902 190 D HN 0.477 nan 8.370 nan 0.000 0.530 191 G N 0.571 109.384 108.800 0.021 0.000 2.184 191 G HA2 -0.400 3.562 3.960 0.004 0.000 0.264 191 G HA3 -0.400 3.562 3.960 0.004 0.000 0.264 191 G C 1.095 175.953 174.900 -0.070 0.000 0.975 191 G CA 0.581 45.684 45.100 0.005 0.000 0.642 191 G HN 0.484 nan 8.290 nan 0.000 0.536 192 K N -1.105 119.202 120.400 -0.156 0.000 2.305 192 K HA 0.292 4.614 4.320 0.004 0.000 0.199 192 K C 0.111 176.175 176.600 -0.892 0.000 1.047 192 K CA 0.571 56.564 56.287 -0.491 0.000 0.976 192 K CB 0.220 32.392 32.500 -0.548 0.000 0.765 192 K HN 0.405 nan 8.250 nan 0.000 0.474 193 F N 0.410 120.327 119.950 -0.055 0.000 2.556 193 F HA 0.396 4.926 4.527 0.004 0.000 0.314 193 F C -0.016 175.695 175.800 -0.149 0.000 1.106 193 F CA -1.122 56.820 58.000 -0.096 0.000 0.911 193 F CB 1.327 40.288 39.000 -0.064 0.000 1.190 193 F HN -0.277 nan 8.300 nan 0.000 0.448 194 I N 3.468 124.001 120.570 -0.061 0.000 2.428 194 I HA 0.396 4.568 4.170 0.004 0.000 0.289 194 I C -0.770 175.278 176.117 -0.115 0.000 1.019 194 I CA -0.677 60.520 61.300 -0.172 0.000 1.351 194 I CB 1.193 39.031 38.000 -0.270 0.000 1.412 194 I HN 0.219 nan 8.210 nan 0.000 0.513 195 V N 7.355 127.147 119.914 -0.203 0.000 2.443 195 V HA 0.449 4.571 4.120 0.004 0.000 0.293 195 V C -0.406 175.565 176.094 -0.206 0.000 1.021 195 V CA -0.603 61.522 62.300 -0.292 0.000 0.848 195 V CB 1.420 32.885 31.823 -0.596 0.000 0.998 195 V HN 0.533 nan 8.190 nan 0.000 0.424 196 L N 2.328 123.492 121.223 -0.099 0.000 2.371 196 L HA 0.905 5.247 4.340 0.004 0.000 0.262 196 L C -0.625 176.204 176.870 -0.068 0.000 1.006 196 L CA -0.960 53.891 54.840 0.019 0.000 0.818 196 L CB 1.870 44.056 42.059 0.211 0.000 1.354 196 L HN 0.469 nan 8.230 nan 0.000 0.415 197 Q N 1.797 121.517 119.800 -0.134 0.000 2.267 197 Q HA 0.476 4.818 4.340 0.004 0.000 0.255 197 Q C -1.169 174.767 176.000 -0.107 0.000 0.923 197 Q CA 0.158 55.824 55.803 -0.227 0.000 0.925 197 Q CB 0.911 29.319 28.738 -0.550 0.000 1.195 197 Q HN 0.745 nan 8.270 nan 0.000 0.417 198 N N 1.833 120.529 118.700 -0.007 0.000 2.472 198 N HA 0.794 5.537 4.740 0.004 0.000 0.289 198 N C -1.507 174.109 175.510 0.177 0.000 1.156 198 N CA -0.381 52.715 53.050 0.076 0.000 0.940 198 N CB 1.917 40.463 38.487 0.099 0.000 1.200 198 N HN 0.622 nan 8.380 nan 0.000 0.511 199 A N -0.131 122.801 122.820 0.187 0.000 2.456 199 A HA 0.426 4.748 4.320 0.004 0.000 0.288 199 A C 0.079 177.743 177.584 0.134 0.000 1.042 199 A CA -0.593 51.577 52.037 0.222 0.000 0.738 199 A CB 0.523 19.717 19.000 0.323 0.000 1.266 199 A HN 0.615 nan 8.150 nan 0.000 0.407 200 S N 1.713 117.474 115.700 0.102 0.000 2.603 200 S HA 0.205 4.677 4.470 0.004 0.000 0.232 200 S C -0.537 174.095 174.600 0.054 0.000 1.016 200 S CA 0.446 58.688 58.200 0.069 0.000 0.976 200 S CB -0.404 62.829 63.200 0.056 0.000 0.921 200 S HN 0.622 nan 8.310 nan 0.000 0.516 201 P HA 0.424 nan 4.420 nan 0.000 0.249 201 P C 0.413 177.753 177.300 0.067 0.000 1.229 201 P CA 0.064 63.198 63.100 0.057 0.000 0.788 201 P CB -0.210 31.506 31.700 0.026 0.000 1.072 202 A N 1.340 124.198 122.820 0.063 0.000 2.531 202 A HA 0.349 4.672 4.320 0.004 0.000 0.236 202 A C 0.733 178.386 177.584 0.114 0.000 1.062 202 A CA 0.289 52.369 52.037 0.071 0.000 0.760 202 A CB -0.258 18.777 19.000 0.057 0.000 0.995 202 A HN 0.393 nan 8.150 nan 0.000 0.501 203 T N 0.079 114.717 114.554 0.139 0.000 2.907 203 T HA 0.716 5.069 4.350 0.004 0.000 0.284 203 T C -0.044 174.746 174.700 0.150 0.000 1.004 203 T CA 0.135 62.360 62.100 0.208 0.000 1.063 203 T CB 1.043 70.116 68.868 0.341 0.000 0.992 203 T HN 1.795 nan 8.240 nan 0.000 0.483 204 S N 1.737 117.521 115.700 0.140 0.000 2.615 204 S HA 0.669 5.141 4.470 0.004 0.000 0.269 204 S C -1.269 173.381 174.600 0.082 0.000 1.161 204 S CA -1.157 57.107 58.200 0.107 0.000 0.817 204 S CB 0.808 64.070 63.200 0.104 0.000 1.131 204 S HN 0.806 nan 8.310 nan 0.000 0.467 205 I N 1.303 121.914 120.570 0.069 0.000 2.378 205 I HA 0.588 4.760 4.170 0.004 0.000 0.291 205 I C 0.676 176.806 176.117 0.021 0.000 0.992 205 I CA -0.623 60.690 61.300 0.021 0.000 1.154 205 I CB 1.763 39.780 38.000 0.028 0.000 1.315 205 I HN 0.932 nan 8.210 nan 0.000 0.448 206 G N 6.992 115.807 108.800 0.026 0.000 2.367 206 G HA2 0.641 4.603 3.960 0.004 0.000 0.314 206 G HA3 0.641 4.603 3.960 0.004 0.000 0.314 206 G C -0.648 174.141 174.900 -0.185 0.000 1.130 206 G CA -0.352 44.735 45.100 -0.020 0.000 0.864 206 G HN 0.335 nan 8.290 nan 0.000 0.486 207 I N 1.902 122.217 120.570 -0.424 0.000 2.406 207 I HA 0.316 4.489 4.170 0.004 0.000 0.290 207 I C -0.334 175.625 176.117 -0.264 0.000 0.999 207 I CA -1.047 60.092 61.300 -0.267 0.000 1.124 207 I CB 1.374 39.231 38.000 -0.238 0.000 1.289 207 I HN 0.046 nan 8.210 nan 0.000 0.441 208 V N 5.070 124.961 119.914 -0.039 0.000 2.417 208 V HA 0.265 4.387 4.120 0.004 0.000 0.291 208 V C -0.043 176.129 176.094 0.130 0.000 1.024 208 V CA -0.670 61.655 62.300 0.041 0.000 0.861 208 V CB 2.063 33.919 31.823 0.056 0.000 0.985 208 V HN 0.641 nan 8.190 nan 0.000 0.436 209 D N 4.090 124.579 120.400 0.148 0.000 2.336 209 D HA 0.158 4.801 4.640 0.004 0.000 0.249 209 D C 0.910 177.150 176.300 -0.101 0.000 1.213 209 D CA 0.035 54.073 54.000 0.064 0.000 0.870 209 D CB 1.928 42.834 40.800 0.176 0.000 1.076 209 D HN 0.248 nan 8.370 nan 0.000 0.483 210 V N 4.666 124.434 119.914 -0.242 0.000 2.307 210 V HA -0.229 3.893 4.120 0.004 0.000 0.245 210 V C 2.475 178.493 176.094 -0.127 0.000 1.045 210 V CA 2.083 64.261 62.300 -0.203 0.000 1.024 210 V CB -0.736 30.942 31.823 -0.241 0.000 0.651 210 V HN 0.703 nan 8.190 nan 0.000 0.449 211 A N -0.127 122.603 122.820 -0.150 0.000 1.877 211 A HA -0.240 4.082 4.320 0.004 0.000 0.216 211 A C 2.271 179.823 177.584 -0.054 0.000 1.186 211 A CA 2.018 54.000 52.037 -0.092 0.000 0.620 211 A CB -0.422 18.517 19.000 -0.103 0.000 0.822 211 A HN 0.550 nan 8.150 nan 0.000 0.443 212 K N -1.644 118.730 120.400 -0.043 0.000 2.296 212 K HA 0.154 4.476 4.320 0.004 0.000 0.200 212 K C 0.997 177.598 176.600 0.002 0.000 1.048 212 K CA 0.486 56.769 56.287 -0.007 0.000 0.966 212 K CB -0.167 32.346 32.500 0.021 0.000 0.754 212 K HN 0.709 nan 8.250 nan 0.000 0.466 213 G N 2.709 111.504 108.800 -0.008 0.000 2.246 213 G HA2 -0.196 3.767 3.960 0.004 0.000 0.273 213 G HA3 -0.196 3.767 3.960 0.004 0.000 0.273 213 G C -0.900 174.026 174.900 0.044 0.000 1.055 213 G CA 0.271 45.376 45.100 0.008 0.000 0.851 213 G HN 0.257 nan 8.290 nan 0.000 0.500 214 D N -1.472 118.965 120.400 0.061 0.000 2.732 214 D HA 0.387 5.030 4.640 0.004 0.000 0.229 214 D C -0.513 175.876 176.300 0.149 0.000 1.152 214 D CA -0.634 53.428 54.000 0.103 0.000 0.854 214 D CB 1.141 41.993 40.800 0.086 0.000 1.590 214 D HN 0.116 nan 8.370 nan 0.000 0.468 215 Y N 1.617 121.943 120.300 0.042 0.000 2.436 215 Y HA 0.231 4.783 4.550 0.004 0.000 0.343 215 Y C 1.150 177.076 175.900 0.044 0.000 1.008 215 Y CA 0.229 58.356 58.100 0.045 0.000 1.241 215 Y CB 0.618 39.100 38.460 0.036 0.000 1.153 215 Y HN 0.185 nan 8.280 nan 0.000 0.521 216 V N 1.198 121.013 119.914 -0.165 0.000 3.604 216 V HA 0.412 4.535 4.120 0.004 0.000 0.277 216 V C -0.407 175.588 176.094 -0.166 0.000 1.399 216 V CA 0.402 62.651 62.300 -0.085 0.000 1.034 216 V CB 0.489 32.303 31.823 -0.014 0.000 0.824 216 V HN 0.622 nan 8.190 nan 0.000 0.439 217 E N 0.009 119.989 120.200 -0.367 0.000 2.375 217 E HA 0.462 4.814 4.350 0.004 0.000 0.280 217 E C -2.171 174.242 176.600 -0.312 0.000 0.972 217 E CA -0.319 55.932 56.400 -0.248 0.000 0.782 217 E CB 2.036 31.619 29.700 -0.196 0.000 1.229 217 E HN 0.203 nan 8.360 nan 0.000 0.439 218 D N 3.401 123.748 120.400 -0.089 0.000 2.542 218 D HA 0.279 4.922 4.640 0.004 0.000 0.252 218 D C -1.017 175.301 176.300 0.029 0.000 1.222 218 D CA -0.418 53.596 54.000 0.023 0.000 0.895 218 D CB 1.664 42.566 40.800 0.169 0.000 1.207 218 D HN 0.256 nan 8.370 nan 0.000 0.558 219 V N 4.494 124.429 119.914 0.035 0.000 2.276 219 V HA 0.060 4.183 4.120 0.004 0.000 0.249 219 V C 1.910 178.037 176.094 0.056 0.000 1.160 219 V CA 0.025 62.351 62.300 0.044 0.000 1.042 219 V CB 0.130 32.003 31.823 0.083 0.000 1.224 219 V HN 0.657 nan 8.190 nan 0.000 0.496 220 T N 0.625 115.206 114.554 0.046 0.000 3.035 220 T HA -0.063 4.289 4.350 0.004 0.000 0.268 220 T C 1.891 176.613 174.700 0.038 0.000 1.109 220 T CA 0.911 63.040 62.100 0.047 0.000 1.119 220 T CB 0.037 68.929 68.868 0.041 0.000 0.900 220 T HN 0.615 nan 8.240 nan 0.000 0.503 221 A N 1.553 124.389 122.820 0.026 0.000 2.076 221 A HA 0.331 4.653 4.320 0.004 0.000 0.220 221 A C 2.466 180.067 177.584 0.029 0.000 1.160 221 A CA 1.364 53.410 52.037 0.016 0.000 0.653 221 A CB -1.011 17.987 19.000 -0.003 0.000 0.801 221 A HN 0.774 nan 8.150 nan 0.000 0.455 222 A N -0.753 122.099 122.820 0.052 0.000 2.302 222 A HA 0.608 4.930 4.320 0.004 0.000 0.219 222 A C 1.139 178.774 177.584 0.085 0.000 1.243 222 A CA 0.491 52.572 52.037 0.073 0.000 0.856 222 A CB -0.912 18.149 19.000 0.102 0.000 0.893 222 A HN 0.979 nan 8.150 nan 0.000 0.491 223 A N -0.841 122.020 122.820 0.069 0.000 2.540 223 A HA 0.428 4.750 4.320 0.004 0.000 0.239 223 A C 1.666 179.290 177.584 0.067 0.000 1.061 223 A CA 0.677 52.758 52.037 0.073 0.000 0.758 223 A CB -0.574 18.457 19.000 0.051 0.000 0.991 223 A HN 1.955 nan 8.150 nan 0.000 0.502 224 G N 0.622 109.471 108.800 0.081 0.000 2.184 224 G HA2 -0.275 3.688 3.960 0.004 0.000 0.264 224 G HA3 -0.275 3.688 3.960 0.004 0.000 0.264 224 G C 0.408 175.361 174.900 0.087 0.000 0.975 224 G CA 0.427 45.563 45.100 0.060 0.000 0.642 224 G HN 1.187 nan 8.290 nan 0.000 0.536 225 c N -0.662 118.022 118.600 0.139 0.000 2.354 225 c HA 0.907 5.479 4.570 0.004 0.000 0.381 225 c C 0.268 174.568 174.090 0.351 0.000 1.240 225 c CA -0.814 55.623 56.329 0.180 0.000 2.089 225 c CB 1.359 43.946 42.510 0.127 0.000 2.234 225 c HN 0.518 nan 8.230 nan 0.000 0.544 226 W N 0.971 122.285 121.300 0.023 0.000 3.624 226 W HA 0.471 5.133 4.660 0.004 0.000 0.312 226 W C -0.604 175.935 176.519 0.032 0.000 1.203 226 W CA 0.201 57.559 57.345 0.022 0.000 1.225 226 W CB 1.630 31.089 29.460 -0.001 0.000 1.321 226 W HN 1.223 nan 8.180 nan 0.000 0.506 227 S N 1.933 117.344 115.700 -0.482 0.000 3.425 227 S HA -0.160 4.312 4.470 0.004 0.000 0.815 227 S C -1.911 172.615 174.600 -0.123 0.000 1.102 227 S CA -0.313 57.663 58.200 -0.373 0.000 1.114 227 S CB -1.082 61.984 63.200 -0.224 0.000 0.716 227 S HN 0.897 nan 8.310 nan 0.000 0.321 228 V N 2.467 122.321 119.914 -0.100 0.000 2.444 228 V HA 0.663 4.786 4.120 0.004 0.000 0.294 228 V C -0.109 175.998 176.094 0.023 0.000 1.022 228 V CA -0.499 61.764 62.300 -0.061 0.000 0.850 228 V CB 1.285 32.965 31.823 -0.238 0.000 0.992 228 V HN 0.778 nan 8.190 nan 0.000 0.426 229 I N 7.519 128.152 120.570 0.104 0.000 2.405 229 I HA 0.408 4.581 4.170 0.004 0.000 0.280 229 I C -2.460 173.696 176.117 0.065 0.000 1.027 229 I CA -1.806 59.556 61.300 0.103 0.000 1.161 229 I CB 1.645 39.747 38.000 0.171 0.000 1.300 229 I HN 0.423 nan 8.210 nan 0.000 0.463 230 P HA 0.106 nan 4.420 nan 0.000 0.269 230 P C -0.963 176.294 177.300 -0.073 0.000 1.209 230 P CA -0.365 62.757 63.100 0.036 0.000 0.776 230 P CB 0.444 32.165 31.700 0.035 0.000 0.876 231 Q N 3.840 123.549 119.800 -0.151 0.000 2.349 231 Q HA 0.169 4.511 4.340 0.004 0.000 0.254 231 Q C -1.701 174.340 176.000 0.068 0.000 0.980 231 Q CA -1.568 54.070 55.803 -0.275 0.000 0.924 231 Q CB 0.722 29.188 28.738 -0.453 0.000 1.209 231 Q HN 0.344 nan 8.270 nan 0.000 0.445 232 P HA -0.115 nan 4.420 nan 0.000 0.234 232 P C 0.383 177.775 177.300 0.153 0.000 1.167 232 P CA 0.876 64.071 63.100 0.159 0.000 0.763 232 P CB 0.237 32.028 31.700 0.152 0.000 0.835 233 N N -1.022 117.807 118.700 0.215 0.000 2.280 233 N HA 0.031 4.773 4.740 0.004 0.000 0.192 233 N C 0.284 175.866 175.510 0.120 0.000 1.109 233 N CA 0.114 53.257 53.050 0.156 0.000 0.855 233 N CB 0.168 38.757 38.487 0.169 0.000 0.974 233 N HN 0.062 nan 8.380 nan 0.000 0.482 234 R N 0.010 120.574 120.500 0.106 0.000 2.771 234 R HA 0.354 4.696 4.340 0.004 0.000 0.274 234 R C -1.906 174.432 176.300 0.064 0.000 0.987 234 R CA -1.612 54.530 56.100 0.071 0.000 0.908 234 R CB 2.272 32.603 30.300 0.052 0.000 1.213 234 R HN -0.096 nan 8.270 nan 0.000 0.468 235 P HA -0.066 nan 4.420 nan 0.000 0.218 235 P C -0.040 177.319 177.300 0.098 0.000 1.152 235 P CA 1.188 64.332 63.100 0.073 0.000 0.826 235 P CB 0.454 32.196 31.700 0.069 0.000 0.790 236 R N -0.763 119.789 120.500 0.087 0.000 2.648 236 R HA 0.377 4.719 4.340 0.004 0.000 0.341 236 R C -0.474 175.868 176.300 0.069 0.000 1.154 236 R CA -0.049 56.120 56.100 0.116 0.000 1.228 236 R CB 0.839 31.205 30.300 0.110 0.000 1.311 236 R HN -0.021 nan 8.270 nan 0.000 0.659 237 S N 1.020 116.750 115.700 0.049 0.000 2.536 237 S HA 0.763 5.235 4.470 0.004 0.000 0.298 237 S C -0.842 173.767 174.600 0.015 0.000 1.083 237 S CA -0.679 57.481 58.200 -0.066 0.000 0.995 237 S CB 1.380 64.516 63.200 -0.107 0.000 1.058 237 S HN 0.330 nan 8.310 nan 0.000 0.488 238 F N -0.669 119.208 119.950 -0.122 0.000 2.686 238 F HA 0.792 5.321 4.527 0.004 0.000 0.311 238 F C -1.323 174.401 175.800 -0.127 0.000 1.128 238 F CA -1.360 56.558 58.000 -0.136 0.000 0.946 238 F CB 1.038 39.985 39.000 -0.089 0.000 1.336 238 F HN 0.380 nan 8.300 nan 0.000 0.457 239 M N 1.357 121.016 119.600 0.099 0.000 2.662 239 M HA 0.655 5.138 4.480 0.004 0.000 0.310 239 M C -0.833 175.573 176.300 0.178 0.000 1.204 239 M CA -0.765 54.563 55.300 0.047 0.000 0.891 239 M CB 2.576 35.175 32.600 -0.001 0.000 1.732 239 M HN 0.855 nan 8.290 nan 0.000 0.467 240 T N 1.113 115.739 114.554 0.121 0.000 2.903 240 T HA 0.702 5.054 4.350 0.004 0.000 0.299 240 T C -1.339 173.407 174.700 0.078 0.000 1.093 240 T CA -0.632 61.538 62.100 0.117 0.000 1.002 240 T CB 1.103 70.052 68.868 0.135 0.000 1.127 240 T HN 0.537 nan 8.240 nan 0.000 0.488 241 I N 3.242 123.860 120.570 0.080 0.000 2.342 241 I HA 0.374 4.547 4.170 0.004 0.000 0.291 241 I C 0.289 176.463 176.117 0.095 0.000 1.010 241 I CA -0.571 60.767 61.300 0.065 0.000 1.308 241 I CB 0.657 38.682 38.000 0.041 0.000 1.400 241 I HN 0.572 nan 8.210 nan 0.000 0.488 242 c N 3.507 122.136 118.600 0.049 0.000 2.407 242 c HA 0.420 4.993 4.570 0.004 0.000 0.366 242 c C 1.893 175.965 174.090 -0.030 0.000 1.213 242 c CA -0.489 55.853 56.329 0.022 0.000 2.011 242 c CB 1.296 43.805 42.510 -0.001 0.000 2.306 242 c HN 0.987 nan 8.230 nan 0.000 0.527 243 G N 0.636 109.414 108.800 -0.036 0.000 2.535 243 G HA2 -0.159 3.803 3.960 0.004 0.000 0.218 243 G HA3 -0.159 3.803 3.960 0.004 0.000 0.218 243 G C 0.908 175.723 174.900 -0.142 0.000 1.122 243 G CA 1.196 46.250 45.100 -0.075 0.000 0.769 243 G HN 0.928 nan 8.290 nan 0.000 0.549 244 D N -0.595 119.712 120.400 -0.155 0.000 2.340 244 D HA 0.150 4.793 4.640 0.004 0.000 0.220 244 D C 1.705 177.800 176.300 -0.342 0.000 1.039 244 D CA 0.647 54.528 54.000 -0.198 0.000 0.866 244 D CB -0.512 40.206 40.800 -0.136 0.000 0.913 244 D HN 0.430 nan 8.370 nan 0.000 0.523 245 G N -0.519 107.985 108.800 -0.494 0.000 2.159 245 G HA2 -0.146 3.816 3.960 0.004 0.000 0.256 245 G HA3 -0.146 3.816 3.960 0.004 0.000 0.256 245 G C 0.552 175.137 174.900 -0.524 0.000 0.977 245 G CA 0.164 44.654 45.100 -1.016 0.000 0.652 245 G HN 0.821 nan 8.290 nan 0.000 0.531 246 G N -1.127 107.530 108.800 -0.238 0.000 2.705 246 G HA2 0.765 4.727 3.960 0.004 0.000 0.299 246 G HA3 0.765 4.727 3.960 0.004 0.000 0.299 246 G C -0.430 174.450 174.900 -0.032 0.000 1.315 246 G CA -1.119 43.923 45.100 -0.096 0.000 1.045 246 G HN 0.656 nan 8.290 nan 0.000 0.517 247 L N -0.118 121.103 121.223 -0.003 0.000 2.346 247 L HA 0.485 4.827 4.340 0.004 0.000 0.276 247 L C -0.816 176.054 176.870 0.000 0.000 1.006 247 L CA -0.857 53.991 54.840 0.013 0.000 0.817 247 L CB 2.032 44.117 42.059 0.044 0.000 1.272 247 L HN 0.346 nan 8.230 nan 0.000 0.421 248 L N 2.227 123.448 121.223 -0.002 0.000 2.282 248 L HA 0.513 4.856 4.340 0.004 0.000 0.288 248 L C -0.206 176.623 176.870 -0.068 0.000 1.033 248 L CA 0.468 55.291 54.840 -0.028 0.000 0.807 248 L CB 1.589 43.639 42.059 -0.015 0.000 1.209 248 L HN 0.497 nan 8.230 nan 0.000 0.423 249 T N 6.473 120.961 114.554 -0.111 0.000 2.795 249 T HA 0.578 4.930 4.350 0.004 0.000 0.282 249 T C -0.289 174.233 174.700 -0.298 0.000 0.980 249 T CA -0.253 61.726 62.100 -0.202 0.000 1.012 249 T CB 0.775 69.558 68.868 -0.143 0.000 0.936 249 T HN 0.325 nan 8.240 nan 0.000 0.457 250 I N 4.048 124.278 120.570 -0.566 0.000 2.406 250 I HA 0.370 4.542 4.170 0.004 0.000 0.290 250 I C -0.272 175.476 176.117 -0.614 0.000 0.999 250 I CA -0.904 60.009 61.300 -0.645 0.000 1.124 250 I CB 1.710 39.130 38.000 -0.967 0.000 1.289 250 I HN 0.540 nan 8.210 nan 0.000 0.441 251 N N 7.520 126.016 118.700 -0.340 0.000 2.446 251 N HA 0.472 5.215 4.740 0.004 0.000 0.265 251 N C -0.598 174.805 175.510 -0.178 0.000 0.975 251 N CA -0.470 52.447 53.050 -0.222 0.000 0.928 251 N CB 2.426 40.828 38.487 -0.140 0.000 1.160 251 N HN 0.434 nan 8.380 nan 0.000 0.495 252 L N 0.818 121.950 121.223 -0.152 0.000 2.375 252 L HA 0.485 4.827 4.340 0.004 0.000 0.271 252 L C 1.547 178.326 176.870 -0.151 0.000 1.107 252 L CA -0.730 54.004 54.840 -0.177 0.000 0.806 252 L CB 0.844 42.750 42.059 -0.255 0.000 1.146 252 L HN 0.428 nan 8.230 nan 0.000 0.447 253 G N 0.646 109.348 108.800 -0.164 0.000 2.621 253 G HA2 0.142 4.104 3.960 0.004 0.000 0.271 253 G HA3 0.142 4.104 3.960 0.004 0.000 0.271 253 G C 0.420 175.263 174.900 -0.095 0.000 1.236 253 G CA -0.389 44.650 45.100 -0.101 0.000 0.958 253 G HN 0.820 nan 8.290 nan 0.000 0.512 254 E N -0.246 119.962 120.200 0.012 0.000 2.409 254 E HA -0.094 4.258 4.350 0.004 0.000 0.198 254 E C 1.119 177.839 176.600 0.200 0.000 1.024 254 E CA 0.947 57.427 56.400 0.133 0.000 0.861 254 E CB 0.198 29.962 29.700 0.107 0.000 0.788 254 E HN 0.615 nan 8.360 nan 0.000 0.521 255 D N -0.870 119.561 120.400 0.051 0.000 2.339 255 D HA 0.037 4.679 4.640 0.004 0.000 0.217 255 D C 1.355 177.595 176.300 -0.100 0.000 1.050 255 D CA 0.626 54.663 54.000 0.060 0.000 0.856 255 D CB 0.195 41.003 40.800 0.012 0.000 0.922 255 D HN 0.148 nan 8.370 nan 0.000 0.518 256 G N 0.274 108.720 108.800 -0.590 0.000 2.179 256 G HA2 -0.321 3.641 3.960 0.004 0.000 0.260 256 G HA3 -0.321 3.641 3.960 0.004 0.000 0.260 256 G C 0.232 174.844 174.900 -0.481 0.000 0.977 256 G CA 0.312 44.767 45.100 -1.075 0.000 0.641 256 G HN 0.464 nan 8.290 nan 0.000 0.533 257 K N 0.279 120.513 120.400 -0.275 0.000 2.154 257 K HA 0.521 4.843 4.320 0.004 0.000 0.264 257 K C 0.763 177.267 176.600 -0.160 0.000 1.008 257 K CA -0.700 55.484 56.287 -0.172 0.000 0.937 257 K CB 1.824 34.262 32.500 -0.104 0.000 1.002 257 K HN 0.020 nan 8.250 nan 0.000 0.469 258 V N 2.600 122.443 119.914 -0.119 0.000 2.557 258 V HA -0.095 4.027 4.120 0.004 0.000 0.301 258 V C 1.061 177.095 176.094 -0.099 0.000 1.026 258 V CA 0.701 62.935 62.300 -0.111 0.000 1.137 258 V CB 0.578 32.349 31.823 -0.088 0.000 0.917 258 V HN 1.011 nan 8.190 nan 0.000 0.484 259 A N 4.315 127.072 122.820 -0.106 0.000 2.063 259 A HA 0.448 4.771 4.320 0.004 0.000 0.211 259 A C 0.892 178.432 177.584 -0.073 0.000 1.177 259 A CA 0.811 52.800 52.037 -0.081 0.000 0.759 259 A CB 0.196 19.149 19.000 -0.077 0.000 0.857 259 A HN 1.101 nan 8.150 nan 0.000 0.468 260 S N -1.387 114.259 115.700 -0.090 0.000 2.615 260 S HA 0.544 5.016 4.470 0.004 0.000 0.268 260 S C -1.229 173.306 174.600 -0.108 0.000 1.146 260 S CA -0.411 57.740 58.200 -0.082 0.000 0.818 260 S CB 0.753 63.913 63.200 -0.066 0.000 1.111 260 S HN 0.890 nan 8.310 nan 0.000 0.465 261 Q N -0.282 119.463 119.800 -0.092 0.000 2.482 261 Q HA 0.820 5.162 4.340 0.004 0.000 0.286 261 Q C -1.444 174.511 176.000 -0.075 0.000 1.007 261 Q CA -0.936 54.803 55.803 -0.105 0.000 0.801 261 Q CB 1.904 30.582 28.738 -0.099 0.000 1.455 261 Q HN 1.357 nan 8.270 nan 0.000 0.398 262 S N 0.382 116.037 115.700 -0.075 0.000 2.570 262 S HA 0.812 5.284 4.470 0.004 0.000 0.270 262 S C -1.439 173.136 174.600 -0.041 0.000 1.149 262 S CA -0.999 57.172 58.200 -0.048 0.000 0.837 262 S CB 2.309 65.488 63.200 -0.035 0.000 1.124 262 S HN 0.719 nan 8.310 nan 0.000 0.465 263 R N 1.284 121.768 120.500 -0.026 0.000 2.534 263 R HA 0.656 4.998 4.340 0.004 0.000 0.301 263 R C 0.040 176.335 176.300 -0.009 0.000 0.961 263 R CA -0.129 55.958 56.100 -0.021 0.000 0.871 263 R CB 1.818 32.104 30.300 -0.023 0.000 1.170 263 R HN 1.026 nan 8.270 nan 0.000 0.446 264 S N 2.340 118.040 115.700 0.000 0.000 2.624 264 S HA 0.364 4.836 4.470 0.004 0.000 0.263 264 S C -0.155 174.446 174.600 0.001 0.000 1.287 264 S CA -0.611 57.598 58.200 0.015 0.000 0.990 264 S CB 0.752 63.975 63.200 0.038 0.000 0.950 264 S HN 0.556 nan 8.310 nan 0.000 0.561 265 K N 0.459 120.866 120.400 0.011 0.000 2.187 265 K HA 0.087 4.409 4.320 0.004 0.000 0.247 265 K C 0.396 176.988 176.600 -0.014 0.000 1.019 265 K CA -0.306 55.981 56.287 -0.000 0.000 0.893 265 K CB 0.159 32.669 32.500 0.016 0.000 1.025 265 K HN 0.684 nan 8.250 nan 0.000 0.500 266 Q N 1.800 121.575 119.800 -0.041 0.000 2.274 266 Q HA -0.088 4.254 4.340 0.004 0.000 0.280 266 Q C 0.541 176.518 176.000 -0.039 0.000 1.047 266 Q CA 0.219 55.967 55.803 -0.091 0.000 0.907 266 Q CB 0.646 29.312 28.738 -0.121 0.000 1.171 266 Q HN 0.596 nan 8.270 nan 0.000 0.381 267 M N 5.086 124.656 119.600 -0.049 0.000 2.412 267 M HA 0.154 4.636 4.480 0.004 0.000 0.263 267 M C -0.555 175.760 176.300 0.024 0.000 1.122 267 M CA 0.750 56.097 55.300 0.079 0.000 1.179 267 M CB 0.528 33.219 32.600 0.152 0.000 1.335 267 M HN 0.617 nan 8.290 nan 0.000 0.465 268 F N -1.653 118.096 119.950 -0.334 0.000 2.613 268 F HA 0.615 5.145 4.527 0.004 0.000 0.314 268 F C -0.616 175.026 175.800 -0.263 0.000 1.075 268 F CA -1.337 56.347 58.000 -0.527 0.000 0.945 268 F CB 1.026 39.416 39.000 -1.017 0.000 1.310 268 F HN -0.239 nan 8.300 nan 0.000 0.467 269 S N 1.661 117.261 115.700 -0.165 0.000 2.439 269 S HA 0.285 4.757 4.470 0.004 0.000 0.282 269 S C 0.787 175.307 174.600 -0.133 0.000 1.170 269 S CA -0.563 57.525 58.200 -0.185 0.000 1.054 269 S CB 0.766 63.944 63.200 -0.037 0.000 0.956 269 S HN 0.648 nan 8.310 nan 0.000 0.490 270 V N 5.800 125.521 119.914 -0.321 0.000 2.332 270 V HA -0.215 3.908 4.120 0.004 0.000 0.248 270 V C 2.639 178.685 176.094 -0.080 0.000 1.055 270 V CA 2.508 64.716 62.300 -0.153 0.000 1.038 270 V CB -1.239 30.450 31.823 -0.225 0.000 0.651 270 V HN 0.955 nan 8.190 nan 0.000 0.450 271 A N -0.603 122.164 122.820 -0.088 0.000 1.898 271 A HA -0.132 4.190 4.320 0.004 0.000 0.214 271 A C 1.922 179.493 177.584 -0.021 0.000 1.183 271 A CA 1.649 53.647 52.037 -0.065 0.000 0.622 271 A CB -0.336 18.628 19.000 -0.061 0.000 0.824 271 A HN 0.541 nan 8.150 nan 0.000 0.444 272 D N -1.249 119.157 120.400 0.009 0.000 2.355 272 D HA 0.103 4.745 4.640 0.004 0.000 0.206 272 D C -0.316 176.083 176.300 0.165 0.000 1.010 272 D CA 0.728 54.759 54.000 0.051 0.000 0.875 272 D CB 0.363 41.177 40.800 0.023 0.000 0.966 272 D HN 0.335 nan 8.370 nan 0.000 0.512 273 D N 0.074 120.581 120.400 0.177 0.000 3.118 273 D HA 0.126 4.768 4.640 0.004 0.000 0.286 273 D C -2.730 173.632 176.300 0.103 0.000 1.255 273 D CA -1.564 52.601 54.000 0.275 0.000 0.748 273 D CB 1.058 42.066 40.800 0.347 0.000 1.332 273 D HN -0.124 nan 8.370 nan 0.000 0.575 274 P HA 0.142 nan 4.420 nan 0.000 0.265 274 P C 0.407 177.426 177.300 -0.467 0.000 1.193 274 P CA -0.174 62.716 63.100 -0.351 0.000 0.765 274 P CB 0.653 31.874 31.700 -0.799 0.000 0.823 275 I N -0.749 119.389 120.570 -0.720 0.000 2.577 275 I HA 0.428 4.600 4.170 0.004 0.000 0.300 275 I C 0.115 176.089 176.117 -0.239 0.000 0.990 275 I CA -1.077 59.940 61.300 -0.470 0.000 1.283 275 I CB 0.263 37.805 38.000 -0.764 0.000 1.411 275 I HN 0.002 nan 8.210 nan 0.000 0.515 276 F N 3.787 123.756 119.950 0.032 0.000 2.518 276 F HA 0.183 4.712 4.527 0.004 0.000 0.359 276 F C 1.582 177.445 175.800 0.105 0.000 1.118 276 F CA -0.236 57.826 58.000 0.102 0.000 1.287 276 F CB 0.660 39.734 39.000 0.123 0.000 1.132 276 F HN 0.535 nan 8.300 nan 0.000 0.587 277 I N 0.426 121.149 120.570 0.256 0.000 2.676 277 I HA 0.113 4.286 4.170 0.004 0.000 0.259 277 I C 1.117 177.461 176.117 0.377 0.000 1.194 277 I CA 0.255 61.690 61.300 0.225 0.000 1.473 277 I CB -0.659 37.410 38.000 0.115 0.000 1.096 277 I HN 0.444 nan 8.210 nan 0.000 0.443 278 A N 4.410 127.457 122.820 0.377 0.000 2.484 278 A HA 0.372 4.694 4.320 0.004 0.000 0.268 278 A C -2.207 175.501 177.584 0.207 0.000 1.114 278 A CA -1.003 51.216 52.037 0.304 0.000 0.780 278 A CB -0.765 18.407 19.000 0.286 0.000 1.061 278 A HN 0.282 nan 8.150 nan 0.000 0.505 279 P HA 0.397 nan 4.420 nan 0.000 0.281 279 P C -0.646 176.574 177.300 -0.133 0.000 1.249 279 P CA -0.338 62.600 63.100 -0.270 0.000 0.810 279 P CB 1.540 33.116 31.700 -0.208 0.000 1.008 280 A N 3.435 126.152 122.820 -0.172 0.000 2.444 280 A HA 0.385 4.707 4.320 0.004 0.000 0.332 280 A C -0.466 177.141 177.584 0.038 0.000 1.430 280 A CA -0.487 51.545 52.037 -0.007 0.000 0.975 280 A CB -0.695 18.329 19.000 0.041 0.000 1.147 280 A HN 0.496 nan 8.150 nan 0.000 0.524 281 L N 2.609 123.858 121.223 0.044 0.000 2.257 281 L HA 0.457 4.800 4.340 0.004 0.000 0.290 281 L C -0.263 176.663 176.870 0.094 0.000 1.044 281 L CA -0.017 54.865 54.840 0.070 0.000 0.810 281 L CB 0.821 42.930 42.059 0.082 0.000 1.193 281 L HN 0.658 nan 8.230 nan 0.000 0.425 282 D N 2.407 122.859 120.400 0.087 0.000 2.529 282 D HA 0.157 4.799 4.640 0.004 0.000 0.273 282 D C 0.767 177.100 176.300 0.055 0.000 1.197 282 D CA -0.337 53.692 54.000 0.050 0.000 1.070 282 D CB 1.462 42.274 40.800 0.020 0.000 1.134 282 D HN 0.547 nan 8.370 nan 0.000 0.590 283 K N -0.645 119.762 120.400 0.012 0.000 2.097 283 K HA -0.136 4.186 4.320 0.004 0.000 0.206 283 K C 0.447 177.049 176.600 0.004 0.000 1.049 283 K CA 1.662 57.973 56.287 0.040 0.000 0.933 283 K CB 0.192 32.699 32.500 0.011 0.000 0.717 283 K HN 0.404 nan 8.250 nan 0.000 0.442 284 D N -0.804 119.424 120.400 -0.287 0.000 2.556 284 D HA 0.037 4.679 4.640 0.004 0.000 0.237 284 D C -0.588 174.843 176.300 -1.448 0.000 1.296 284 D CA -0.326 53.239 54.000 -0.726 0.000 0.807 284 D CB 0.186 40.786 40.800 -0.334 0.000 1.084 284 D HN 0.265 nan 8.370 nan 0.000 0.510 285 K N -1.016 118.720 120.400 -1.106 0.000 2.575 285 K HA 0.769 5.091 4.320 0.004 0.000 0.279 285 K C -1.901 174.546 176.600 -0.255 0.000 0.969 285 K CA -1.114 54.718 56.287 -0.758 0.000 0.868 285 K CB 1.834 34.071 32.500 -0.440 0.000 1.457 285 K HN -0.038 nan 8.250 nan 0.000 0.426 286 A N 1.800 124.551 122.820 -0.115 0.000 2.414 286 A HA 0.609 4.931 4.320 0.004 0.000 0.306 286 A C -1.366 175.951 177.584 -0.445 0.000 1.054 286 A CA -0.786 51.145 52.037 -0.177 0.000 0.724 286 A CB 0.923 19.914 19.000 -0.014 0.000 1.267 286 A HN 0.732 nan 8.150 nan 0.000 0.418 287 H N 0.558 119.478 119.070 -0.251 0.000 2.529 287 H HA 0.665 5.223 4.556 0.004 0.000 0.348 287 H C -1.569 173.485 175.328 -0.457 0.000 1.152 287 H CA -0.168 55.788 56.048 -0.154 0.000 1.202 287 H CB 1.655 31.411 29.762 -0.010 0.000 1.562 287 H HN 0.540 nan 8.280 nan 0.000 0.515 288 F N 0.481 120.551 119.950 0.200 0.000 2.565 288 F HA 0.303 4.832 4.527 0.004 0.000 0.313 288 F C 0.180 176.040 175.800 0.100 0.000 1.091 288 F CA -1.114 56.965 58.000 0.131 0.000 0.915 288 F CB 1.916 40.964 39.000 0.081 0.000 1.208 288 F HN 0.270 nan 8.300 nan 0.000 0.453 289 V N -0.193 119.872 119.914 0.251 0.000 2.713 289 V HA 0.891 5.014 4.120 0.004 0.000 0.307 289 V C -0.172 176.127 176.094 0.343 0.000 1.052 289 V CA -0.617 61.783 62.300 0.167 0.000 0.967 289 V CB 1.377 33.199 31.823 -0.001 0.000 1.019 289 V HN 0.856 nan 8.190 nan 0.000 0.459 290 S N 2.261 118.138 115.700 0.296 0.000 2.718 290 S HA 0.493 4.965 4.470 0.004 0.000 0.300 290 S C 0.540 175.350 174.600 0.350 0.000 1.117 290 S CA -0.586 57.794 58.200 0.300 0.000 1.002 290 S CB 1.073 64.445 63.200 0.287 0.000 1.092 290 S HN 0.717 nan 8.310 nan 0.000 0.542 291 Y N -0.412 119.780 120.300 -0.180 0.000 2.315 291 Y HA -0.144 4.408 4.550 0.004 0.000 0.288 291 Y C 1.065 176.713 175.900 -0.420 0.000 1.154 291 Y CA 1.285 59.149 58.100 -0.393 0.000 1.229 291 Y CB -0.215 37.733 38.460 -0.854 0.000 0.980 291 Y HN 0.722 nan 8.280 nan 0.000 0.540 292 Y N -1.173 119.252 120.300 0.209 0.000 2.485 292 Y HA 0.308 4.861 4.550 0.004 0.000 0.260 292 Y C 1.476 177.426 175.900 0.085 0.000 1.173 292 Y CA 0.082 58.254 58.100 0.120 0.000 1.252 292 Y CB 0.790 39.310 38.460 0.101 0.000 1.123 292 Y HN 0.090 nan 8.280 nan 0.000 0.524 293 G N 0.530 109.427 108.800 0.160 0.000 2.132 293 G HA2 -0.252 3.711 3.960 0.004 0.000 0.228 293 G HA3 -0.252 3.711 3.960 0.004 0.000 0.228 293 G C -0.297 174.610 174.900 0.013 0.000 1.000 293 G CA -0.379 44.759 45.100 0.063 0.000 0.693 293 G HN 0.268 nan 8.290 nan 0.000 0.515 294 N N -0.771 117.949 118.700 0.034 0.000 2.482 294 N HA 0.679 5.422 4.740 0.004 0.000 0.279 294 N C -0.066 175.279 175.510 -0.276 0.000 1.182 294 N CA -0.215 52.761 53.050 -0.125 0.000 0.969 294 N CB 1.936 40.392 38.487 -0.053 0.000 1.201 294 N HN 0.162 nan 8.380 nan 0.000 0.523 295 V N 1.567 121.093 119.914 -0.647 0.000 2.588 295 V HA 0.428 4.550 4.120 0.004 0.000 0.304 295 V C -1.153 174.578 176.094 -0.605 0.000 1.042 295 V CA -0.688 61.193 62.300 -0.698 0.000 0.877 295 V CB 0.818 31.731 31.823 -1.516 0.000 0.996 295 V HN 0.495 nan 8.190 nan 0.000 0.425 296 Y N 1.203 121.515 120.300 0.021 0.000 2.509 296 Y HA 0.750 5.302 4.550 0.004 0.000 0.341 296 Y C 0.519 176.599 175.900 0.301 0.000 1.038 296 Y CA -0.574 57.635 58.100 0.182 0.000 1.089 296 Y CB 2.537 41.110 38.460 0.188 0.000 1.241 296 Y HN 0.603 nan 8.280 nan 0.000 0.468 297 S N 0.794 116.752 115.700 0.430 0.000 2.548 297 S HA 0.864 5.336 4.470 0.004 0.000 0.286 297 S C -1.263 173.503 174.600 0.278 0.000 1.098 297 S CA -0.935 57.439 58.200 0.290 0.000 0.930 297 S CB 1.838 65.154 63.200 0.195 0.000 1.070 297 S HN 0.722 nan 8.310 nan 0.000 0.480 298 A N 1.849 124.810 122.820 0.236 0.000 2.340 298 A HA 0.595 4.918 4.320 0.004 0.000 0.297 298 A C -1.114 176.570 177.584 0.166 0.000 1.195 298 A CA -0.597 51.599 52.037 0.264 0.000 0.769 298 A CB 0.576 19.820 19.000 0.406 0.000 1.163 298 A HN 0.699 nan 8.150 nan 0.000 0.472 299 D N 2.964 123.419 120.400 0.091 0.000 2.274 299 D HA 0.416 5.059 4.640 0.004 0.000 0.239 299 D C -0.480 175.846 176.300 0.043 0.000 1.104 299 D CA -0.217 53.752 54.000 -0.053 0.000 0.840 299 D CB 0.557 41.334 40.800 -0.038 0.000 1.100 299 D HN 0.426 nan 8.370 nan 0.000 0.477 300 F N 1.526 121.490 119.950 0.023 0.000 2.855 300 F HA 0.212 4.742 4.527 0.004 0.000 0.317 300 F C 1.620 177.429 175.800 0.016 0.000 1.169 300 F CA -0.689 57.325 58.000 0.022 0.000 1.299 300 F CB -0.335 38.681 39.000 0.027 0.000 0.962 300 F HN 0.166 nan 8.300 nan 0.000 0.506 301 S N -0.467 115.189 115.700 -0.073 0.000 2.419 301 S HA 0.154 4.627 4.470 0.004 0.000 0.233 301 S C 1.195 175.815 174.600 0.034 0.000 1.016 301 S CA 0.566 58.743 58.200 -0.038 0.000 0.974 301 S CB -0.712 62.445 63.200 -0.071 0.000 0.786 301 S HN 0.541 nan 8.310 nan 0.000 0.492 302 G N 0.225 109.058 108.800 0.054 0.000 2.613 302 G HA2 0.451 4.413 3.960 0.004 0.000 0.303 302 G HA3 0.451 4.413 3.960 0.004 0.000 0.303 302 G C -0.283 174.663 174.900 0.077 0.000 1.312 302 G CA -0.345 44.789 45.100 0.056 0.000 1.036 302 G HN 0.078 nan 8.290 nan 0.000 0.513 303 D N -0.249 120.181 120.400 0.050 0.000 2.178 303 D HA -0.021 4.621 4.640 0.004 0.000 0.202 303 D C 0.488 176.810 176.300 0.037 0.000 0.974 303 D CA 0.971 54.993 54.000 0.037 0.000 0.841 303 D CB 0.296 41.106 40.800 0.016 0.000 0.953 303 D HN 0.242 nan 8.370 nan 0.000 0.478 304 E N 0.921 121.145 120.200 0.040 0.000 2.200 304 E HA 0.232 4.585 4.350 0.004 0.000 0.283 304 E C -0.208 176.434 176.600 0.070 0.000 1.015 304 E CA -0.513 55.911 56.400 0.041 0.000 0.819 304 E CB 2.234 31.952 29.700 0.030 0.000 1.081 304 E HN -0.159 nan 8.360 nan 0.000 0.397 305 V N 4.070 124.033 119.914 0.083 0.000 2.572 305 V HA 0.045 4.168 4.120 0.004 0.000 0.291 305 V C 0.598 176.752 176.094 0.100 0.000 1.039 305 V CA 0.017 62.392 62.300 0.126 0.000 1.055 305 V CB 0.254 32.159 31.823 0.137 0.000 0.969 305 V HN 0.412 nan 8.190 nan 0.000 0.482 306 K N 4.128 124.590 120.400 0.103 0.000 2.235 306 K HA 0.656 4.978 4.320 0.004 0.000 0.266 306 K C -0.623 176.045 176.600 0.114 0.000 0.980 306 K CA -0.586 55.754 56.287 0.087 0.000 0.849 306 K CB 2.016 34.556 32.500 0.066 0.000 1.098 306 K HN 0.613 nan 8.250 nan 0.000 0.445 307 V N -0.687 119.299 119.914 0.120 0.000 2.769 307 V HA 0.660 4.782 4.120 0.004 0.000 0.312 307 V C -0.728 175.470 176.094 0.172 0.000 1.058 307 V CA -0.681 61.716 62.300 0.162 0.000 0.952 307 V CB 1.639 33.559 31.823 0.161 0.000 1.019 307 V HN 0.948 nan 8.190 nan 0.000 0.445 308 D N 0.720 121.257 120.400 0.229 0.000 2.665 308 D HA 0.812 5.454 4.640 0.004 0.000 0.287 308 D C -0.132 176.341 176.300 0.288 0.000 1.266 308 D CA 0.160 54.295 54.000 0.225 0.000 0.830 308 D CB 1.254 42.159 40.800 0.176 0.000 1.356 308 D HN 1.984 nan 8.370 nan 0.000 0.437 309 G N -0.671 108.248 108.800 0.198 0.000 2.440 309 G HA2 0.293 4.255 3.960 0.004 0.000 0.684 309 G HA3 0.293 4.255 3.960 0.004 0.000 0.684 309 G C -3.076 171.820 174.900 -0.007 0.000 1.309 309 G CA -0.552 44.544 45.100 -0.005 0.000 0.931 309 G HN 0.689 nan 8.290 nan 0.000 0.612 310 P HA 0.547 nan 4.420 nan 0.000 0.284 310 P C -0.320 176.939 177.300 -0.070 0.000 1.258 310 P CA -0.532 62.260 63.100 -0.513 0.000 0.824 310 P CB 0.798 32.248 31.700 -0.416 0.000 1.038 311 W N 0.409 121.600 121.300 -0.180 0.000 2.639 311 W HA 0.575 5.237 4.660 0.004 0.000 0.347 311 W C -0.951 175.537 176.519 -0.051 0.000 1.067 311 W CA -1.169 56.130 57.345 -0.077 0.000 1.218 311 W CB 0.755 30.189 29.460 -0.044 0.000 1.393 311 W HN 0.262 nan 8.180 nan 0.000 0.557 312 S N 1.457 117.304 115.700 0.245 0.000 2.525 312 S HA 0.286 4.759 4.470 0.004 0.000 0.278 312 S C 1.025 175.750 174.600 0.208 0.000 1.234 312 S CA -0.656 57.615 58.200 0.118 0.000 1.058 312 S CB 0.801 64.084 63.200 0.138 0.000 0.983 312 S HN 0.526 nan 8.310 nan 0.000 0.495 313 L N 4.113 125.362 121.223 0.044 0.000 2.353 313 L HA 0.068 4.410 4.340 0.004 0.000 0.220 313 L C 0.096 177.155 176.870 0.316 0.000 1.133 313 L CA 0.743 55.691 54.840 0.179 0.000 0.798 313 L CB -0.412 41.705 42.059 0.097 0.000 0.922 313 L HN 0.488 nan 8.230 nan 0.000 0.445 314 L N 0.291 121.664 121.223 0.251 0.000 2.317 314 L HA 0.314 4.656 4.340 0.004 0.000 0.281 314 L C -0.174 176.789 176.870 0.155 0.000 1.024 314 L CA -0.856 54.136 54.840 0.254 0.000 0.810 314 L CB 1.258 43.458 42.059 0.236 0.000 1.240 314 L HN 0.102 nan 8.230 nan 0.000 0.427 315 N N -0.114 118.643 118.700 0.095 0.000 2.538 315 N HA 0.162 4.905 4.740 0.004 0.000 0.292 315 N C 0.199 175.751 175.510 0.069 0.000 1.262 315 N CA -0.653 52.427 53.050 0.050 0.000 0.976 315 N CB 0.507 38.986 38.487 -0.013 0.000 1.161 315 N HN 0.395 nan 8.380 nan 0.000 0.598 316 D N -0.708 119.721 120.400 0.050 0.000 2.144 316 D HA -0.173 4.470 4.640 0.004 0.000 0.199 316 D C 1.258 177.603 176.300 0.076 0.000 0.984 316 D CA 1.145 55.181 54.000 0.061 0.000 0.834 316 D CB -0.137 40.688 40.800 0.042 0.000 0.955 316 D HN 0.811 nan 8.370 nan 0.000 0.465 317 E N 0.583 120.818 120.200 0.058 0.000 2.077 317 E HA -0.176 4.177 4.350 0.004 0.000 0.193 317 E C 1.237 177.927 176.600 0.150 0.000 0.989 317 E CA 1.079 57.525 56.400 0.077 0.000 0.800 317 E CB 0.219 29.938 29.700 0.031 0.000 0.746 317 E HN 0.106 nan 8.360 nan 0.000 0.452 318 D N 0.658 121.144 120.400 0.143 0.000 2.117 318 D HA -0.159 4.483 4.640 0.004 0.000 0.197 318 D C 1.796 178.329 176.300 0.387 0.000 0.987 318 D CA 1.112 55.289 54.000 0.295 0.000 0.829 318 D CB -0.133 40.831 40.800 0.272 0.000 0.961 318 D HN 0.204 nan 8.370 nan 0.000 0.460 319 K N 0.666 121.210 120.400 0.242 0.000 2.097 319 K HA -0.019 4.303 4.320 0.004 0.000 0.206 319 K C 2.128 178.828 176.600 0.168 0.000 1.049 319 K CA 0.977 57.380 56.287 0.193 0.000 0.933 319 K CB -0.055 32.525 32.500 0.134 0.000 0.717 319 K HN 0.021 nan 8.250 nan 0.000 0.442 320 A N 1.561 124.477 122.820 0.159 0.000 1.972 320 A HA -0.158 4.164 4.320 0.004 0.000 0.219 320 A C 1.606 179.269 177.584 0.131 0.000 1.169 320 A CA 1.418 53.531 52.037 0.126 0.000 0.635 320 A CB -0.103 18.963 19.000 0.110 0.000 0.810 320 A HN 0.162 nan 8.150 nan 0.000 0.446 321 K N -1.031 119.490 120.400 0.201 0.000 2.397 321 K HA 0.138 4.460 4.320 0.004 0.000 0.202 321 K C -0.495 176.105 176.600 0.001 0.000 1.022 321 K CA 0.141 56.502 56.287 0.123 0.000 1.141 321 K CB -0.023 32.604 32.500 0.213 0.000 0.857 321 K HN 0.609 nan 8.250 nan 0.000 0.514 322 N N 0.192 118.947 118.700 0.092 0.000 2.740 322 N HA -0.174 4.568 4.740 0.004 0.000 0.248 322 N C -1.178 174.319 175.510 -0.022 0.000 1.062 322 N CA 0.180 53.256 53.050 0.043 0.000 0.704 322 N CB -1.046 37.438 38.487 -0.005 0.000 0.968 322 N HN 0.263 nan 8.380 nan 0.000 0.547 323 W N 0.622 121.928 121.300 0.010 0.000 2.251 323 W HA 0.358 5.020 4.660 0.004 0.000 0.327 323 W C 0.943 177.335 176.519 -0.212 0.000 1.361 323 W CA -0.134 57.148 57.345 -0.106 0.000 1.234 323 W CB 0.415 29.888 29.460 0.022 0.000 1.212 323 W HN 0.028 nan 8.180 nan 0.000 0.557 324 V N 1.679 121.469 119.914 -0.206 0.000 3.188 324 V HA 0.678 4.801 4.120 0.004 0.000 0.305 324 V C -2.832 173.021 176.094 -0.401 0.000 1.232 324 V CA -3.479 58.669 62.300 -0.253 0.000 1.043 324 V CB 1.793 33.493 31.823 -0.205 0.000 1.068 324 V HN 0.227 nan 8.190 nan 0.000 0.439 325 P HA 0.622 nan 4.420 nan 0.000 0.274 325 P C -0.168 177.082 177.300 -0.084 0.000 1.237 325 P CA 0.320 63.274 63.100 -0.243 0.000 0.793 325 P CB 1.039 32.545 31.700 -0.322 0.000 0.977 326 G N -0.633 108.155 108.800 -0.019 0.000 2.732 326 G HA2 0.641 4.603 3.960 0.004 0.000 0.296 326 G HA3 0.641 4.603 3.960 0.004 0.000 0.296 326 G C -0.886 174.020 174.900 0.010 0.000 1.448 326 G CA -0.165 45.002 45.100 0.113 0.000 0.911 326 G HN 0.794 nan 8.290 nan 0.000 0.528 327 G N -0.465 108.304 108.800 -0.051 0.000 2.332 327 G HA2 0.356 4.318 3.960 0.004 0.000 0.265 327 G HA3 0.356 4.318 3.960 0.004 0.000 0.265 327 G C -0.569 174.240 174.900 -0.151 0.000 1.329 327 G CA 0.142 45.226 45.100 -0.026 0.000 0.949 327 G HN 0.712 nan 8.290 nan 0.000 0.476 328 Y N -0.032 120.369 120.300 0.169 0.000 3.131 328 Y HA 0.399 4.952 4.550 0.005 0.000 0.163 328 Y C 1.498 177.549 175.900 0.253 0.000 0.886 328 Y CA 0.141 58.339 58.100 0.163 0.000 1.800 328 Y CB 0.303 38.678 38.460 -0.142 0.000 1.321 328 Y HN 0.291 nan 8.280 nan 0.000 0.387 329 N N 3.007 121.901 118.700 0.324 0.000 3.050 329 N HA 0.121 4.863 4.740 0.004 0.000 0.289 329 N C 0.510 176.145 175.510 0.208 0.000 1.209 329 N CA 0.223 53.432 53.050 0.265 0.000 1.154 329 N CB 0.166 38.767 38.487 0.190 0.000 1.444 329 N HN 0.487 nan 8.380 nan 0.000 0.529 330 L N -0.833 120.473 121.223 0.138 0.000 2.607 330 L HA 0.301 4.643 4.340 0.004 0.000 0.228 330 L C 0.293 176.991 176.870 -0.287 0.000 1.123 330 L CA -0.051 54.801 54.840 0.020 0.000 0.890 330 L CB 0.209 42.248 42.059 -0.035 0.000 1.103 330 L HN -0.073 nan 8.230 nan 0.000 0.468 331 V N -2.580 117.236 119.914 -0.164 0.000 3.102 331 V HA 1.054 5.177 4.120 0.004 0.000 0.312 331 V C -0.082 175.969 176.094 -0.072 0.000 1.135 331 V CA 0.065 62.272 62.300 -0.156 0.000 1.022 331 V CB 1.216 32.983 31.823 -0.092 0.000 1.056 331 V HN 0.126 nan 8.190 nan 0.000 0.436 332 G N 0.475 109.273 108.800 -0.004 0.000 2.677 332 G HA2 0.667 4.629 3.960 0.004 0.000 0.291 332 G HA3 0.667 4.629 3.960 0.004 0.000 0.291 332 G C -2.365 172.635 174.900 0.167 0.000 1.435 332 G CA -0.740 44.398 45.100 0.063 0.000 0.826 332 G HN 1.180 nan 8.290 nan 0.000 0.491 333 L N 0.649 121.968 121.223 0.161 0.000 2.410 333 L HA 0.554 4.896 4.340 0.004 0.000 0.270 333 L C -0.530 176.472 176.870 0.219 0.000 0.983 333 L CA -0.840 54.115 54.840 0.193 0.000 0.822 333 L CB 1.980 44.118 42.059 0.132 0.000 1.285 333 L HN 0.725 nan 8.230 nan 0.000 0.409 334 H N 4.907 124.094 119.070 0.195 0.000 2.761 334 H HA 0.304 4.862 4.556 0.004 0.000 0.284 334 H C 0.412 175.787 175.328 0.078 0.000 1.105 334 H CA -0.124 56.004 56.048 0.133 0.000 1.352 334 H CB 0.980 30.872 29.762 0.217 0.000 1.423 334 H HN 0.738 nan 8.280 nan 0.000 0.464 335 R N 2.996 123.361 120.500 -0.225 0.000 2.092 335 R HA -0.077 4.265 4.340 0.004 0.000 0.231 335 R C 2.179 178.378 176.300 -0.168 0.000 1.119 335 R CA 1.223 57.240 56.100 -0.137 0.000 0.970 335 R CB 0.095 30.333 30.300 -0.103 0.000 0.864 335 R HN 0.581 nan 8.270 nan 0.000 0.440 336 A N 0.941 123.549 122.820 -0.354 0.000 1.969 336 A HA -0.151 4.171 4.320 0.004 0.000 0.218 336 A C 2.121 179.701 177.584 -0.006 0.000 1.169 336 A CA 1.886 53.824 52.037 -0.165 0.000 0.635 336 A CB -0.235 18.669 19.000 -0.160 0.000 0.810 336 A HN 0.422 nan 8.150 nan 0.000 0.445 337 S N -3.087 112.685 115.700 0.121 0.000 2.502 337 S HA 0.407 4.879 4.470 0.004 0.000 0.215 337 S C 1.464 176.117 174.600 0.088 0.000 1.009 337 S CA 1.105 59.406 58.200 0.169 0.000 0.908 337 S CB 0.043 63.410 63.200 0.280 0.000 0.801 337 S HN 1.868 nan 8.310 nan 0.000 0.505 338 G N 1.786 110.633 108.800 0.079 0.000 2.162 338 G HA2 -0.278 3.684 3.960 0.004 0.000 0.260 338 G HA3 -0.278 3.684 3.960 0.004 0.000 0.260 338 G C 0.070 174.972 174.900 0.004 0.000 0.976 338 G CA 0.010 45.129 45.100 0.032 0.000 0.655 338 G HN 0.575 nan 8.290 nan 0.000 0.533 339 R N -0.223 120.306 120.500 0.047 0.000 2.442 339 R HA 0.506 4.848 4.340 0.004 0.000 0.291 339 R C 0.515 176.735 176.300 -0.133 0.000 1.069 339 R CA 0.018 56.058 56.100 -0.099 0.000 1.022 339 R CB 0.696 30.901 30.300 -0.158 0.000 0.976 339 R HN 0.424 nan 8.270 nan 0.000 0.443 340 M N 3.470 122.919 119.600 -0.253 0.000 2.336 340 M HA 0.317 4.799 4.480 0.004 0.000 0.342 340 M C -1.574 174.495 176.300 -0.385 0.000 1.128 340 M CA -0.643 54.548 55.300 -0.182 0.000 1.016 340 M CB 1.042 33.572 32.600 -0.115 0.000 1.665 340 M HN 0.438 nan 8.290 nan 0.000 0.445 341 Y N 3.541 123.793 120.300 -0.080 0.000 2.341 341 Y HA 0.661 5.214 4.550 0.004 0.000 0.337 341 Y C -0.577 175.190 175.900 -0.221 0.000 1.014 341 Y CA -0.730 57.289 58.100 -0.135 0.000 1.111 341 Y CB 1.683 40.036 38.460 -0.178 0.000 1.194 341 Y HN 0.382 nan 8.280 nan 0.000 0.462 342 V N 3.988 123.829 119.914 -0.122 0.000 2.733 342 V HA 0.337 4.459 4.120 0.004 0.000 0.306 342 V C -0.738 175.238 176.094 -0.197 0.000 1.084 342 V CA -1.515 60.651 62.300 -0.223 0.000 0.905 342 V CB 1.659 33.379 31.823 -0.171 0.000 1.010 342 V HN 0.587 nan 8.190 nan 0.000 0.424 343 F N 5.045 124.928 119.950 -0.111 0.000 2.456 343 F HA 0.546 5.076 4.527 0.004 0.000 0.358 343 F C 0.514 176.203 175.800 -0.184 0.000 1.095 343 F CA -0.037 57.904 58.000 -0.099 0.000 1.216 343 F CB 0.877 39.844 39.000 -0.055 0.000 1.125 343 F HN 0.240 nan 8.300 nan 0.000 0.549 344 M N 4.331 123.945 119.600 0.023 0.000 2.572 344 M HA 0.374 4.856 4.480 0.004 0.000 0.299 344 M C -0.603 175.826 176.300 0.214 0.000 1.205 344 M CA -0.639 54.578 55.300 -0.138 0.000 0.876 344 M CB 2.456 34.574 32.600 -0.803 0.000 1.728 344 M HN 0.627 nan 8.290 nan 0.000 0.458 345 H N -0.290 118.839 119.070 0.100 0.000 2.961 345 H HA 0.674 5.233 4.556 0.004 0.000 0.371 345 H C -3.280 171.726 175.328 -0.536 0.000 1.190 345 H CA -1.813 54.172 56.048 -0.104 0.000 1.138 345 H CB 1.816 31.561 29.762 -0.029 0.000 1.816 345 H HN 0.283 nan 8.280 nan 0.000 0.551 346 P HA 0.061 nan 4.420 nan 0.000 0.277 346 P C -0.476 176.579 177.300 -0.407 0.000 1.271 346 P CA -0.063 62.331 63.100 -1.177 0.000 0.795 346 P CB 0.757 31.734 31.700 -1.204 0.000 1.101 347 D N -2.425 117.788 120.400 -0.311 0.000 2.723 347 D HA -0.124 4.518 4.640 0.004 0.000 0.236 347 D C 0.742 177.009 176.300 -0.056 0.000 1.138 347 D CA 1.284 55.215 54.000 -0.116 0.000 0.676 347 D CB -1.959 38.805 40.800 -0.060 0.000 1.069 347 D HN 0.643 nan 8.370 nan 0.000 0.430 348 G N 0.420 109.159 108.800 -0.102 0.000 2.491 348 G HA2 0.387 4.349 3.960 0.004 0.000 0.242 348 G HA3 0.387 4.349 3.960 0.004 0.000 0.242 348 G C 0.462 175.350 174.900 -0.020 0.000 1.266 348 G CA 0.296 45.351 45.100 -0.074 0.000 0.844 348 G HN 0.442 nan 8.290 nan 0.000 0.571 349 K N -0.102 120.282 120.400 -0.026 0.000 2.680 349 K HA 0.415 4.738 4.320 0.004 0.000 0.295 349 K C -1.076 175.533 176.600 0.014 0.000 1.052 349 K CA -1.057 55.243 56.287 0.023 0.000 0.863 349 K CB 0.824 33.331 32.500 0.012 0.000 1.549 349 K HN 0.357 nan 8.250 nan 0.000 0.391 350 E N 0.189 120.428 120.200 0.065 0.000 2.558 350 E HA 0.236 4.589 4.350 0.004 0.000 0.255 350 E C 0.832 177.452 176.600 0.033 0.000 0.968 350 E CA 2.326 58.774 56.400 0.081 0.000 0.939 350 E CB -0.064 29.692 29.700 0.093 0.000 0.921 350 E HN 0.861 nan 8.360 nan 0.000 0.477 351 G N 2.965 111.809 108.800 0.074 0.000 2.176 351 G HA2 -0.281 3.682 3.960 0.004 0.000 0.232 351 G HA3 -0.281 3.682 3.960 0.004 0.000 0.232 351 G C 0.741 175.470 174.900 -0.284 0.000 0.986 351 G CA 0.596 45.688 45.100 -0.015 0.000 0.643 351 G HN 0.915 nan 8.290 nan 0.000 0.522 352 T N -1.514 112.790 114.554 -0.416 0.000 3.145 352 T HA 0.242 4.594 4.350 0.004 0.000 0.255 352 T C 1.753 176.106 174.700 -0.579 0.000 1.039 352 T CA 0.869 62.339 62.100 -1.049 0.000 0.928 352 T CB -0.500 67.663 68.868 -1.175 0.000 1.029 352 T HN 0.726 nan 8.240 nan 0.000 0.554 353 H N 1.123 119.977 119.070 -0.360 0.000 2.546 353 H HA 0.232 4.790 4.556 0.004 0.000 0.277 353 H C 0.886 176.155 175.328 -0.098 0.000 1.004 353 H CA 0.406 56.290 56.048 -0.273 0.000 1.231 353 H CB -0.104 29.098 29.762 -0.935 0.000 1.382 353 H HN 0.409 nan 8.280 nan 0.000 0.580 354 K N 0.357 120.536 120.400 -0.368 0.000 2.455 354 K HA 0.159 4.481 4.320 0.004 0.000 0.206 354 K C -0.624 175.947 176.600 -0.048 0.000 1.027 354 K CA -0.532 55.571 56.287 -0.307 0.000 1.113 354 K CB 0.494 32.707 32.500 -0.479 0.000 0.850 354 K HN -0.067 nan 8.250 nan 0.000 0.503 355 F N 2.400 122.138 119.950 -0.354 0.000 2.506 355 F HA 0.146 4.675 4.527 0.004 0.000 0.351 355 F C -1.741 173.873 175.800 -0.310 0.000 1.136 355 F CA -2.892 54.855 58.000 -0.422 0.000 1.298 355 F CB -0.112 38.382 39.000 -0.843 0.000 1.145 355 F HN -0.080 nan 8.300 nan 0.000 0.593 356 P HA 0.136 nan 4.420 nan 0.000 0.270 356 P C -1.117 176.122 177.300 -0.103 0.000 1.223 356 P CA -0.304 62.706 63.100 -0.150 0.000 0.785 356 P CB 0.421 32.016 31.700 -0.176 0.000 0.923 357 A N 2.088 124.805 122.820 -0.171 0.000 2.454 357 A HA 0.417 4.739 4.320 0.004 0.000 0.260 357 A C 1.425 179.044 177.584 0.057 0.000 1.106 357 A CA 0.347 52.364 52.037 -0.034 0.000 0.780 357 A CB -0.333 18.552 19.000 -0.191 0.000 1.044 357 A HN 0.576 nan 8.150 nan 0.000 0.498 358 A N 2.593 125.523 122.820 0.184 0.000 1.930 358 A HA 0.184 4.506 4.320 0.004 0.000 0.215 358 A C 0.813 178.581 177.584 0.308 0.000 1.176 358 A CA 1.146 53.320 52.037 0.229 0.000 0.632 358 A CB -0.023 19.132 19.000 0.257 0.000 0.819 358 A HN 0.832 nan 8.150 nan 0.000 0.445 359 E N -1.559 118.863 120.200 0.370 0.000 2.408 359 E HA 0.576 4.928 4.350 0.004 0.000 0.275 359 E C -1.613 175.178 176.600 0.319 0.000 0.935 359 E CA -0.696 55.918 56.400 0.357 0.000 0.775 359 E CB 1.991 31.970 29.700 0.465 0.000 1.277 359 E HN 0.258 nan 8.360 nan 0.000 0.455 360 I N 1.581 122.342 120.570 0.318 0.000 2.336 360 I HA 0.315 4.487 4.170 0.004 0.000 0.292 360 I C -0.813 175.525 176.117 0.369 0.000 0.991 360 I CA -0.676 60.794 61.300 0.282 0.000 1.227 360 I CB 0.604 38.711 38.000 0.178 0.000 1.366 360 I HN 0.240 nan 8.210 nan 0.000 0.466 361 W N 5.548 126.826 121.300 -0.037 0.000 2.496 361 W HA 0.527 5.189 4.660 0.004 0.000 0.327 361 W C -0.543 175.873 176.519 -0.172 0.000 1.086 361 W CA -1.014 56.262 57.345 -0.114 0.000 1.222 361 W CB 1.175 30.553 29.460 -0.137 0.000 1.304 361 W HN 0.003 nan 8.180 nan 0.000 0.547 362 V N 5.877 125.779 119.914 -0.021 0.000 2.350 362 V HA 0.376 4.499 4.120 0.004 0.000 0.285 362 V C 0.023 175.997 176.094 -0.200 0.000 1.014 362 V CA -0.879 61.256 62.300 -0.276 0.000 0.831 362 V CB 0.742 32.391 31.823 -0.291 0.000 1.000 362 V HN 0.333 nan 8.190 nan 0.000 0.433 363 M N 3.295 122.778 119.600 -0.193 0.000 2.336 363 M HA 0.458 4.941 4.480 0.004 0.000 0.342 363 M C -0.430 175.809 176.300 -0.102 0.000 1.128 363 M CA -0.633 54.632 55.300 -0.058 0.000 1.016 363 M CB 1.544 34.211 32.600 0.111 0.000 1.665 363 M HN 0.539 nan 8.290 nan 0.000 0.445 364 D N 2.452 122.795 120.400 -0.094 0.000 2.339 364 D HA 0.124 4.767 4.640 0.004 0.000 0.241 364 D C 0.999 177.210 176.300 -0.147 0.000 1.183 364 D CA 0.079 54.008 54.000 -0.118 0.000 0.859 364 D CB 1.132 41.858 40.800 -0.124 0.000 1.067 364 D HN 0.760 nan 8.370 nan 0.000 0.484 365 T N 1.240 115.718 114.554 -0.128 0.000 3.035 365 T HA -0.060 4.292 4.350 0.004 0.000 0.268 365 T C 1.482 176.048 174.700 -0.223 0.000 1.109 365 T CA 0.757 62.762 62.100 -0.159 0.000 1.119 365 T CB 0.170 68.905 68.868 -0.222 0.000 0.900 365 T HN 0.311 nan 8.240 nan 0.000 0.503 366 K N 1.241 121.535 120.400 -0.177 0.000 2.076 366 K HA 0.002 4.324 4.320 0.004 0.000 0.204 366 K C 2.689 179.150 176.600 -0.232 0.000 1.051 366 K CA 1.636 57.826 56.287 -0.162 0.000 0.949 366 K CB -0.221 32.218 32.500 -0.101 0.000 0.726 366 K HN 0.569 nan 8.250 nan 0.000 0.443 367 T N -1.447 112.960 114.554 -0.245 0.000 3.065 367 T HA 0.111 4.464 4.350 0.004 0.000 0.252 367 T C 0.313 174.779 174.700 -0.390 0.000 1.099 367 T CA -0.086 61.861 62.100 -0.255 0.000 1.063 367 T CB -0.125 68.635 68.868 -0.180 0.000 0.948 367 T HN 0.120 nan 8.240 nan 0.000 0.506 368 K N 0.954 120.987 120.400 -0.611 0.000 3.117 368 K HA -0.125 4.197 4.320 0.004 0.000 0.269 368 K C -0.667 175.646 176.600 -0.479 0.000 1.098 368 K CA 0.413 56.020 56.287 -1.133 0.000 0.785 368 K CB -1.228 30.401 32.500 -1.451 0.000 1.242 368 K HN 0.491 nan 8.250 nan 0.000 0.491 369 Q N 0.227 119.885 119.800 -0.237 0.000 2.421 369 Q HA 0.334 4.676 4.340 0.004 0.000 0.280 369 Q C -0.553 175.412 176.000 -0.058 0.000 1.085 369 Q CA -0.890 54.860 55.803 -0.088 0.000 0.807 369 Q CB 2.148 30.815 28.738 -0.118 0.000 1.405 369 Q HN 0.254 nan 8.270 nan 0.000 0.419 370 R N 0.596 121.055 120.500 -0.068 0.000 2.543 370 R HA 0.213 4.555 4.340 0.004 0.000 0.277 370 R C 0.879 177.079 176.300 -0.167 0.000 1.074 370 R CA 0.217 56.235 56.100 -0.136 0.000 1.076 370 R CB 0.521 30.646 30.300 -0.293 0.000 0.993 370 R HN 0.552 nan 8.270 nan 0.000 0.459 371 V N 0.205 120.019 119.914 -0.166 0.000 3.455 371 V HA 0.529 4.651 4.120 0.004 0.000 0.250 371 V C 0.242 176.240 176.094 -0.159 0.000 1.230 371 V CA 0.645 62.855 62.300 -0.150 0.000 1.105 371 V CB 0.220 31.970 31.823 -0.123 0.000 0.850 371 V HN 0.707 nan 8.190 nan 0.000 0.461 372 A N 1.207 123.918 122.820 -0.182 0.000 2.609 372 A HA 0.913 5.235 4.320 0.004 0.000 0.291 372 A C -0.829 176.636 177.584 -0.198 0.000 1.096 372 A CA -0.799 51.141 52.037 -0.163 0.000 0.684 372 A CB 1.576 20.520 19.000 -0.094 0.000 1.282 372 A HN 0.679 nan 8.150 nan 0.000 0.412 373 R N 0.476 120.876 120.500 -0.167 0.000 2.584 373 R HA 0.779 5.121 4.340 0.004 0.000 0.276 373 R C -1.329 174.972 176.300 0.001 0.000 1.046 373 R CA -0.508 55.521 56.100 -0.118 0.000 0.906 373 R CB 1.123 31.201 30.300 -0.369 0.000 1.215 373 R HN 1.213 nan 8.270 nan 0.000 0.449 374 I N -1.937 118.691 120.570 0.097 0.000 3.074 374 I HA 0.641 4.813 4.170 0.004 0.000 0.310 374 I C -2.808 173.410 176.117 0.168 0.000 1.153 374 I CA -3.338 58.030 61.300 0.113 0.000 0.993 374 I CB 2.622 40.685 38.000 0.105 0.000 1.237 374 I HN 0.336 nan 8.210 nan 0.000 0.443 375 P HA 0.131 nan 4.420 nan 0.000 0.265 375 P C 0.555 177.972 177.300 0.195 0.000 1.193 375 P CA 0.136 63.344 63.100 0.180 0.000 0.765 375 P CB 0.801 32.591 31.700 0.150 0.000 0.823 376 G N 2.848 111.759 108.800 0.185 0.000 2.838 376 G HA2 -0.087 3.875 3.960 0.004 0.000 0.210 376 G HA3 -0.087 3.875 3.960 0.004 0.000 0.210 376 G C 0.388 175.344 174.900 0.092 0.000 1.153 376 G CA -0.256 44.941 45.100 0.161 0.000 0.778 376 G HN 0.527 nan 8.290 nan 0.000 0.539 377 R N -0.006 120.545 120.500 0.086 0.000 3.641 377 R HA -0.161 4.181 4.340 0.004 0.000 0.286 377 R C -0.103 176.182 176.300 -0.025 0.000 1.153 377 R CA 0.542 56.670 56.100 0.046 0.000 0.775 377 R CB -1.981 28.370 30.300 0.086 0.000 1.215 377 R HN 0.317 nan 8.270 nan 0.000 0.474 378 D N -2.730 117.635 120.400 -0.058 0.000 2.911 378 D HA -0.195 4.447 4.640 0.004 0.000 0.227 378 D C 0.325 176.505 176.300 -0.200 0.000 1.164 378 D CA 1.692 55.621 54.000 -0.118 0.000 0.782 378 D CB -1.064 39.678 40.800 -0.097 0.000 1.094 378 D HN 0.692 nan 8.370 nan 0.000 0.425 379 A N -0.448 122.186 122.820 -0.311 0.000 2.386 379 A HA 0.545 4.867 4.320 0.004 0.000 0.248 379 A C 1.384 178.523 177.584 -0.741 0.000 1.082 379 A CA -0.064 51.676 52.037 -0.495 0.000 0.789 379 A CB 0.522 19.180 19.000 -0.570 0.000 1.025 379 A HN 0.248 nan 8.150 nan 0.000 0.490 380 L N 0.182 121.133 121.223 -0.453 0.000 2.730 380 L HA 0.206 4.548 4.340 0.004 0.000 0.236 380 L C 0.505 177.469 176.870 0.156 0.000 1.061 380 L CA 0.424 55.170 54.840 -0.156 0.000 0.898 380 L CB 0.430 42.521 42.059 0.052 0.000 1.270 380 L HN 0.604 nan 8.230 nan 0.000 0.500 381 S N 0.319 116.155 115.700 0.226 0.000 2.569 381 S HA 0.794 5.266 4.470 0.004 0.000 0.280 381 S C -0.673 174.187 174.600 0.433 0.000 1.111 381 S CA -0.634 57.790 58.200 0.373 0.000 0.887 381 S CB 2.472 65.763 63.200 0.152 0.000 1.095 381 S HN 0.168 nan 8.310 nan 0.000 0.476 382 M N 0.110 119.884 119.600 0.289 0.000 2.716 382 M HA 0.863 5.346 4.480 0.004 0.000 0.278 382 M C -0.932 175.422 176.300 0.090 0.000 1.281 382 M CA -0.546 54.852 55.300 0.163 0.000 0.814 382 M CB 2.090 34.681 32.600 -0.013 0.000 1.719 382 M HN 0.507 nan 8.290 nan 0.000 0.457 383 T N 0.539 115.142 114.554 0.082 0.000 2.840 383 T HA 0.698 5.051 4.350 0.004 0.000 0.317 383 T C -1.968 172.840 174.700 0.179 0.000 1.401 383 T CA -0.638 61.534 62.100 0.120 0.000 1.028 383 T CB 1.689 70.640 68.868 0.138 0.000 1.317 383 T HN 0.616 nan 8.240 nan 0.000 0.495 384 I N 2.881 123.553 120.570 0.169 0.000 2.509 384 I HA 0.431 4.603 4.170 0.004 0.000 0.293 384 I C -0.402 175.710 176.117 -0.008 0.000 1.020 384 I CA -0.746 60.605 61.300 0.084 0.000 1.088 384 I CB 1.716 39.721 38.000 0.008 0.000 1.267 384 I HN 0.771 nan 8.210 nan 0.000 0.430 385 D N 4.339 124.534 120.400 -0.341 0.000 2.349 385 D HA 0.243 4.886 4.640 0.004 0.000 0.232 385 D C 0.894 177.022 176.300 -0.286 0.000 1.071 385 D CA -0.312 53.316 54.000 -0.621 0.000 0.832 385 D CB 1.378 41.306 40.800 -1.453 0.000 1.086 385 D HN 0.274 nan 8.370 nan 0.000 0.504 386 Q N 2.211 121.905 119.800 -0.176 0.000 2.046 386 Q HA -0.161 4.182 4.340 0.004 0.000 0.200 386 Q C 1.430 177.375 176.000 -0.092 0.000 0.975 386 Q CA 1.480 57.213 55.803 -0.116 0.000 0.836 386 Q CB -0.116 28.553 28.738 -0.115 0.000 0.896 386 Q HN 0.712 nan 8.270 nan 0.000 0.428 387 Q N -0.009 119.729 119.800 -0.104 0.000 2.311 387 Q HA -0.022 4.321 4.340 0.004 0.000 0.203 387 Q C 1.437 177.412 176.000 -0.042 0.000 0.954 387 Q CA 0.621 56.388 55.803 -0.059 0.000 0.885 387 Q CB 0.193 28.904 28.738 -0.045 0.000 0.963 387 Q HN 0.083 nan 8.270 nan 0.000 0.471 388 R N 0.436 120.884 120.500 -0.085 0.000 2.362 388 R HA 0.109 4.452 4.340 0.004 0.000 0.227 388 R C -0.467 175.809 176.300 -0.040 0.000 0.905 388 R CA -0.034 56.035 56.100 -0.052 0.000 1.067 388 R CB 0.331 30.595 30.300 -0.059 0.000 1.078 388 R HN 0.147 nan 8.270 nan 0.000 0.516 389 N N 0.869 119.556 118.700 -0.022 0.000 2.708 389 N HA -0.197 4.545 4.740 0.004 0.000 0.255 389 N C -1.183 174.301 175.510 -0.043 0.000 1.046 389 N CA 0.914 53.988 53.050 0.039 0.000 0.715 389 N CB -1.209 37.319 38.487 0.069 0.000 0.895 389 N HN 0.225 nan 8.380 nan 0.000 0.545 390 L N -0.161 120.996 121.223 -0.110 0.000 2.370 390 L HA 0.662 5.005 4.340 0.004 0.000 0.266 390 L C 0.267 177.120 176.870 -0.028 0.000 1.002 390 L CA -0.630 54.166 54.840 -0.073 0.000 0.818 390 L CB 2.264 44.246 42.059 -0.129 0.000 1.325 390 L HN 0.162 nan 8.230 nan 0.000 0.418 391 M N 3.254 122.882 119.600 0.047 0.000 2.326 391 M HA 0.569 5.051 4.480 0.004 0.000 0.306 391 M C -1.872 174.546 176.300 0.197 0.000 1.054 391 M CA -0.486 54.844 55.300 0.050 0.000 0.922 391 M CB 1.854 34.332 32.600 -0.202 0.000 1.632 391 M HN 0.471 nan 8.290 nan 0.000 0.436 392 L N 3.788 125.113 121.223 0.170 0.000 2.322 392 L HA 0.697 5.040 4.340 0.004 0.000 0.279 392 L C 0.156 177.123 176.870 0.162 0.000 1.036 392 L CA -0.679 54.223 54.840 0.103 0.000 0.807 392 L CB 1.819 43.813 42.059 -0.108 0.000 1.226 392 L HN 0.792 nan 8.230 nan 0.000 0.433 393 T N 0.594 115.285 114.554 0.228 0.000 2.924 393 T HA 0.781 5.133 4.350 0.004 0.000 0.291 393 T C -0.986 173.793 174.700 0.131 0.000 1.045 393 T CA -0.800 61.462 62.100 0.270 0.000 1.015 393 T CB 2.212 71.331 68.868 0.418 0.000 1.103 393 T HN 0.382 nan 8.240 nan 0.000 0.496 394 L N 1.995 123.271 121.223 0.089 0.000 2.505 394 L HA 0.577 4.920 4.340 0.004 0.000 0.266 394 L C -0.584 176.255 176.870 -0.051 0.000 0.954 394 L CA -0.340 54.502 54.840 0.003 0.000 0.852 394 L CB 2.102 44.160 42.059 -0.001 0.000 1.282 394 L HN 0.878 nan 8.230 nan 0.000 0.403 395 D N 1.978 122.336 120.400 -0.071 0.000 2.363 395 D HA 0.395 5.038 4.640 0.004 0.000 0.214 395 D C 1.099 177.340 176.300 -0.098 0.000 1.093 395 D CA 0.565 54.506 54.000 -0.099 0.000 0.837 395 D CB 0.800 41.546 40.800 -0.089 0.000 0.948 395 D HN 0.944 nan 8.370 nan 0.000 0.507 396 G N -0.803 107.941 108.800 -0.094 0.000 2.339 396 G HA2 -0.166 3.796 3.960 0.004 0.000 0.209 396 G HA3 -0.166 3.796 3.960 0.004 0.000 0.209 396 G C 1.077 175.932 174.900 -0.074 0.000 1.015 396 G CA 0.062 45.100 45.100 -0.104 0.000 0.635 396 G HN 0.773 nan 8.290 nan 0.000 0.499 397 G N -0.152 108.611 108.800 -0.061 0.000 2.599 397 G HA2 0.411 4.373 3.960 0.004 0.000 0.196 397 G HA3 0.411 4.373 3.960 0.004 0.000 0.196 397 G C 0.089 174.958 174.900 -0.052 0.000 1.148 397 G CA 0.715 45.790 45.100 -0.041 0.000 0.809 397 G HN 0.590 nan 8.290 nan 0.000 0.764 398 N N -0.361 118.300 118.700 -0.065 0.000 2.314 398 N HA 0.595 5.337 4.740 0.004 0.000 0.304 398 N C -1.328 174.133 175.510 -0.083 0.000 1.073 398 N CA -0.537 52.464 53.050 -0.081 0.000 0.822 398 N CB 3.267 41.714 38.487 -0.067 0.000 1.280 398 N HN -0.108 nan 8.380 nan 0.000 0.489 399 V N 1.933 121.777 119.914 -0.116 0.000 2.417 399 V HA 0.363 4.485 4.120 0.004 0.000 0.291 399 V C -0.561 175.484 176.094 -0.082 0.000 1.024 399 V CA -0.866 61.375 62.300 -0.098 0.000 0.861 399 V CB 1.085 32.817 31.823 -0.152 0.000 0.985 399 V HN 0.681 nan 8.190 nan 0.000 0.436 400 N N 3.352 122.033 118.700 -0.032 0.000 2.421 400 N HA 0.510 5.253 4.740 0.004 0.000 0.285 400 N C -0.867 174.596 175.510 -0.078 0.000 1.027 400 N CA -0.338 52.661 53.050 -0.085 0.000 0.918 400 N CB 2.506 40.972 38.487 -0.035 0.000 1.152 400 N HN 0.369 nan 8.380 nan 0.000 0.485 401 V N 3.116 122.927 119.914 -0.172 0.000 2.370 401 V HA 0.371 4.493 4.120 0.004 0.000 0.283 401 V C -0.896 175.090 176.094 -0.180 0.000 1.023 401 V CA -0.608 61.651 62.300 -0.069 0.000 0.857 401 V CB 0.058 31.896 31.823 0.025 0.000 0.985 401 V HN 0.498 nan 8.190 nan 0.000 0.443 402 Y N 1.672 121.986 120.300 0.024 0.000 2.429 402 Y HA 0.480 5.032 4.550 0.004 0.000 0.342 402 Y C 0.149 176.045 175.900 -0.006 0.000 1.004 402 Y CA -1.060 57.047 58.100 0.011 0.000 1.075 402 Y CB 1.572 40.029 38.460 -0.005 0.000 1.214 402 Y HN 0.647 nan 8.280 nan 0.000 0.455 403 D N 3.702 124.195 120.400 0.156 0.000 2.325 403 D HA 0.159 4.801 4.640 0.004 0.000 0.251 403 D C 0.146 176.480 176.300 0.056 0.000 1.196 403 D CA -0.182 53.867 54.000 0.082 0.000 0.866 403 D CB 0.591 41.431 40.800 0.068 0.000 1.101 403 D HN 0.597 nan 8.370 nan 0.000 0.476 404 I N 1.049 121.604 120.570 -0.024 0.000 3.762 404 I HA 0.192 4.364 4.170 0.004 0.000 0.333 404 I C 1.045 177.060 176.117 -0.169 0.000 1.566 404 I CA -0.478 60.764 61.300 -0.097 0.000 1.129 404 I CB 0.164 38.027 38.000 -0.229 0.000 1.218 404 I HN 0.196 nan 8.210 nan 0.000 0.456 405 S N -0.396 115.255 115.700 -0.081 0.000 2.447 405 S HA 0.052 4.524 4.470 0.004 0.000 0.233 405 S C 0.907 175.469 174.600 -0.063 0.000 1.006 405 S CA 0.472 58.634 58.200 -0.064 0.000 0.957 405 S CB -0.268 62.931 63.200 -0.002 0.000 0.773 405 S HN 0.599 nan 8.310 nan 0.000 0.507 406 Q N 0.237 120.009 119.800 -0.047 0.000 2.416 406 Q HA 0.445 4.787 4.340 0.004 0.000 0.279 406 Q C -2.320 173.664 176.000 -0.028 0.000 1.101 406 Q CA -2.339 53.446 55.803 -0.030 0.000 0.830 406 Q CB 0.916 29.650 28.738 -0.007 0.000 1.402 406 Q HN -0.018 nan 8.270 nan 0.000 0.445 407 P HA -0.149 nan 4.420 nan 0.000 0.216 407 P C -0.116 177.183 177.300 -0.002 0.000 1.150 407 P CA 1.237 64.320 63.100 -0.028 0.000 0.837 407 P CB 0.393 32.065 31.700 -0.047 0.000 0.786 408 E N 0.438 120.641 120.200 0.006 0.000 2.194 408 E HA 0.172 4.524 4.350 0.004 0.000 0.284 408 E C -2.295 174.341 176.600 0.061 0.000 1.035 408 E CA -2.755 53.661 56.400 0.028 0.000 0.836 408 E CB 0.450 30.162 29.700 0.020 0.000 1.070 408 E HN 0.035 nan 8.360 nan 0.000 0.401 409 P HA 0.037 nan 4.420 nan 0.000 0.269 409 P C -1.224 176.199 177.300 0.205 0.000 1.209 409 P CA -0.098 63.072 63.100 0.116 0.000 0.776 409 P CB 0.522 32.214 31.700 -0.013 0.000 0.876 410 K N 3.218 123.757 120.400 0.233 0.000 2.358 410 K HA 0.388 4.711 4.320 0.004 0.000 0.260 410 K C -1.297 175.407 176.600 0.174 0.000 0.956 410 K CA -0.972 55.426 56.287 0.185 0.000 0.834 410 K CB 0.207 32.764 32.500 0.096 0.000 1.102 410 K HN 0.217 nan 8.250 nan 0.000 0.431 411 L N 6.307 127.568 121.223 0.065 0.000 2.418 411 L HA 0.188 4.530 4.340 0.004 0.000 0.274 411 L C 0.064 176.842 176.870 -0.153 0.000 1.135 411 L CA 0.625 55.296 54.840 -0.281 0.000 0.870 411 L CB 0.116 42.013 42.059 -0.271 0.000 1.154 411 L HN 0.893 nan 8.230 nan 0.000 0.462 412 L N 4.943 126.066 121.223 -0.166 0.000 2.316 412 L HA 0.276 4.618 4.340 0.004 0.000 0.207 412 L C 0.761 177.590 176.870 -0.068 0.000 1.070 412 L CA 0.171 54.973 54.840 -0.063 0.000 0.820 412 L CB -0.236 41.822 42.059 -0.001 0.000 0.992 412 L HN 0.780 nan 8.230 nan 0.000 0.466 413 R N -1.622 118.812 120.500 -0.110 0.000 2.774 413 R HA 0.404 4.746 4.340 0.004 0.000 0.279 413 R C -1.553 174.679 176.300 -0.113 0.000 1.022 413 R CA -0.711 55.339 56.100 -0.083 0.000 0.855 413 R CB 1.112 31.391 30.300 -0.035 0.000 1.279 413 R HN -0.320 nan 8.270 nan 0.000 0.485 414 T N 1.994 116.495 114.554 -0.088 0.000 2.812 414 T HA 0.468 4.821 4.350 0.004 0.000 0.282 414 T C -0.157 174.492 174.700 -0.085 0.000 0.990 414 T CA -0.625 61.420 62.100 -0.092 0.000 0.960 414 T CB 0.886 69.707 68.868 -0.079 0.000 0.948 414 T HN 0.378 nan 8.240 nan 0.000 0.438 415 I N 3.400 123.901 120.570 -0.116 0.000 2.291 415 I HA 0.231 4.404 4.170 0.004 0.000 0.292 415 I C 0.658 176.680 176.117 -0.159 0.000 1.064 415 I CA -0.438 60.766 61.300 -0.161 0.000 1.269 415 I CB 0.555 38.378 38.000 -0.295 0.000 1.418 415 I HN 0.510 nan 8.210 nan 0.000 0.485 416 E N 4.623 124.762 120.200 -0.102 0.000 2.283 416 E HA 0.357 4.710 4.350 0.004 0.000 0.278 416 E C 0.828 177.388 176.600 -0.066 0.000 1.027 416 E CA -0.141 56.214 56.400 -0.075 0.000 0.843 416 E CB 1.219 30.890 29.700 -0.047 0.000 1.062 416 E HN 0.869 nan 8.360 nan 0.000 0.401 417 G N 2.368 111.136 108.800 -0.052 0.000 2.198 417 G HA2 -0.335 3.628 3.960 0.004 0.000 0.257 417 G HA3 -0.335 3.628 3.960 0.004 0.000 0.257 417 G C 0.791 175.701 174.900 0.017 0.000 1.042 417 G CA 0.294 45.384 45.100 -0.017 0.000 0.791 417 G HN 0.632 nan 8.290 nan 0.000 0.502 418 A N -1.349 121.441 122.820 -0.051 0.000 2.066 418 A HA 0.678 5.000 4.320 0.004 0.000 0.218 418 A C 1.519 179.271 177.584 0.280 0.000 1.157 418 A CA 2.107 54.121 52.037 -0.038 0.000 0.670 418 A CB 0.042 18.830 19.000 -0.353 0.000 0.804 418 A HN 2.381 nan 8.150 nan 0.000 0.453 419 A N -1.771 121.152 122.820 0.171 0.000 2.610 419 A HA 0.607 4.929 4.320 0.004 0.000 0.291 419 A C 0.086 177.727 177.584 0.095 0.000 1.086 419 A CA -0.136 52.019 52.037 0.197 0.000 0.677 419 A CB 0.286 19.337 19.000 0.086 0.000 1.278 419 A HN 0.093 nan 8.150 nan 0.000 0.414 420 E N -0.165 120.087 120.200 0.086 0.000 2.190 420 E HA 0.315 4.667 4.350 0.004 0.000 0.191 420 E C 0.488 177.090 176.600 0.004 0.000 0.978 420 E CA 1.009 57.435 56.400 0.044 0.000 0.839 420 E CB 0.366 30.106 29.700 0.065 0.000 0.787 420 E HN 0.876 nan 8.360 nan 0.000 0.473 421 A N 1.209 124.019 122.820 -0.016 0.000 2.969 421 A HA 0.295 4.617 4.320 0.004 0.000 0.303 421 A C -0.835 176.689 177.584 -0.100 0.000 1.198 421 A CA -0.443 51.558 52.037 -0.060 0.000 0.819 421 A CB 1.025 20.010 19.000 -0.026 0.000 1.385 421 A HN -0.008 nan 8.150 nan 0.000 0.479 422 S N 1.110 116.743 115.700 -0.111 0.000 2.482 422 S HA 0.722 5.194 4.470 0.004 0.000 0.303 422 S C 0.139 174.636 174.600 -0.172 0.000 1.091 422 S CA -0.492 57.629 58.200 -0.132 0.000 1.057 422 S CB 0.809 63.959 63.200 -0.083 0.000 1.031 422 S HN 0.592 nan 8.310 nan 0.000 0.485 423 L N 3.666 124.757 121.223 -0.220 0.000 3.014 423 L HA 0.468 4.810 4.340 0.004 0.000 0.263 423 L C 0.298 177.076 176.870 -0.152 0.000 1.207 423 L CA 0.010 54.698 54.840 -0.253 0.000 1.017 423 L CB 0.353 42.118 42.059 -0.490 0.000 1.360 423 L HN 0.614 nan 8.230 nan 0.000 0.560 424 Q N 0.917 120.654 119.800 -0.105 0.000 2.281 424 Q HA 0.470 4.812 4.340 0.004 0.000 0.263 424 Q C -2.032 173.955 176.000 -0.021 0.000 0.989 424 Q CA -0.177 55.599 55.803 -0.046 0.000 0.852 424 Q CB 3.635 32.341 28.738 -0.053 0.000 1.337 424 Q HN -0.070 nan 8.270 nan 0.000 0.418 425 V N 3.677 123.591 119.914 -0.000 0.000 2.735 425 V HA 0.622 4.744 4.120 0.004 0.000 0.310 425 V C -1.652 174.443 176.094 0.001 0.000 1.061 425 V CA -0.132 62.161 62.300 -0.012 0.000 0.913 425 V CB 2.358 34.145 31.823 -0.060 0.000 1.005 425 V HN 0.913 nan 8.190 nan 0.000 0.428 426 Q N 4.209 124.026 119.800 0.027 0.000 2.389 426 Q HA 0.517 4.859 4.340 0.004 0.000 0.277 426 Q C -1.666 174.400 176.000 0.110 0.000 1.082 426 Q CA -0.497 55.355 55.803 0.082 0.000 0.810 426 Q CB 3.056 31.860 28.738 0.110 0.000 1.374 426 Q HN 0.701 nan 8.270 nan 0.000 0.422 427 F N 0.783 120.823 119.950 0.151 0.000 2.389 427 F HA 0.115 4.645 4.527 0.004 0.000 0.337 427 F C 1.028 176.989 175.800 0.269 0.000 1.112 427 F CA -0.244 57.876 58.000 0.199 0.000 1.192 427 F CB 0.598 39.658 39.000 0.099 0.000 1.185 427 F HN 0.444 nan 8.300 nan 0.000 0.552 428 H N 3.536 122.923 119.070 0.528 0.000 3.034 428 H HA 0.075 4.633 4.556 0.003 0.000 0.324 428 H C -2.240 173.224 175.328 0.226 0.000 1.015 428 H CA -1.289 54.985 56.048 0.376 0.000 1.429 428 H CB 0.788 30.784 29.762 0.390 0.000 1.429 428 H HN 0.210 nan 8.280 nan 0.000 0.585 429 P HA -0.060 nan 4.420 nan 0.000 0.271 429 P C 0.520 177.949 177.300 0.215 0.000 1.216 429 P CA 0.105 63.293 63.100 0.147 0.000 0.771 429 P CB 0.771 32.490 31.700 0.032 0.000 0.864 430 V N -0.074 119.915 119.914 0.125 0.000 3.502 430 V HA 0.342 4.464 4.120 0.004 0.000 0.288 430 V C 1.512 177.637 176.094 0.052 0.000 1.461 430 V CA 1.110 63.467 62.300 0.095 0.000 1.029 430 V CB -0.171 31.696 31.823 0.073 0.000 0.843 430 V HN 0.517 nan 8.190 nan 0.000 0.438 431 G N 0.508 109.331 108.800 0.038 0.000 2.813 431 G HA2 0.441 4.404 3.960 0.004 0.000 0.209 431 G HA3 0.441 4.404 3.960 0.004 0.000 0.209 431 G C 1.016 175.930 174.900 0.024 0.000 1.150 431 G CA 0.668 45.781 45.100 0.022 0.000 0.785 431 G HN 1.503 nan 8.290 nan 0.000 0.535 432 G N 0.000 108.818 108.800 0.031 0.000 5.446 432 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 432 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 432 G CA 0.000 45.115 45.100 0.026 0.000 0.502 432 G HN 0.000 nan 8.290 nan 0.000 0.925