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 2agx_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVG 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 0.006 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 0.489 120.694 120.200 0.007 0.000 2.312 74 E HA 0.556 4.891 4.350 -0.025 0.000 0.267 74 E C -1.500 175.107 176.600 0.013 0.000 0.894 74 E CA -1.085 55.320 56.400 0.009 0.000 0.773 74 E CB 3.329 33.033 29.700 0.006 0.000 1.241 74 E HN -0.065 nan 8.360 nan 0.000 0.432 75 V N 2.238 122.163 119.914 0.019 0.000 2.709 75 V HA 0.260 4.366 4.120 -0.025 0.000 0.308 75 V C -0.879 175.237 176.094 0.035 0.000 1.062 75 V CA -0.928 61.387 62.300 0.024 0.000 0.901 75 V CB 1.839 33.677 31.823 0.024 0.000 1.003 75 V HN 0.514 nan 8.190 nan 0.000 0.425 76 L N 5.034 126.279 121.223 0.037 0.000 2.319 76 L HA 0.691 5.016 4.340 -0.025 0.000 0.280 76 L C 0.438 177.352 176.870 0.072 0.000 1.099 76 L CA 0.836 55.707 54.840 0.051 0.000 0.828 76 L CB 1.164 43.247 42.059 0.041 0.000 1.150 76 L HN 0.946 nan 8.230 nan 0.000 0.442 77 T N 1.944 116.575 114.554 0.128 0.000 2.885 77 T HA 0.874 5.209 4.350 -0.025 0.000 0.285 77 T C 0.188 174.993 174.700 0.174 0.000 1.019 77 T CA -0.299 61.888 62.100 0.145 0.000 1.010 77 T CB 1.581 70.561 68.868 0.186 0.000 1.022 77 T HN 0.768 nan 8.240 nan 0.000 0.466 78 G N -0.824 107.988 108.800 0.020 0.000 2.702 78 G HA2 0.586 4.531 3.960 -0.025 0.000 0.254 78 G HA3 0.586 4.531 3.960 -0.025 0.000 0.254 78 G C 0.873 175.586 174.900 -0.311 0.000 1.380 78 G CA -0.558 44.531 45.100 -0.019 0.000 1.042 78 G HN 1.933 nan 8.290 nan 0.000 0.557 79 G N -1.896 106.789 108.800 -0.192 0.000 2.157 79 G HA2 -0.214 3.731 3.960 -0.025 0.000 0.248 79 G HA3 -0.214 3.731 3.960 -0.025 0.000 0.248 79 G C 0.359 175.127 174.900 -0.221 0.000 0.979 79 G CA 0.471 45.445 45.100 -0.210 0.000 0.650 79 G HN 0.792 nan 8.290 nan 0.000 0.529 80 H N 0.561 119.652 119.070 0.034 0.000 2.505 80 H HA 0.624 5.165 4.556 -0.025 0.000 0.355 80 H C 0.400 175.748 175.328 0.033 0.000 1.179 80 H CA 0.522 56.587 56.048 0.028 0.000 1.343 80 H CB 1.481 31.257 29.762 0.024 0.000 1.501 80 H HN 0.223 nan 8.280 nan 0.000 0.569 81 S N 0.373 116.169 115.700 0.161 0.000 2.722 81 S HA 0.210 4.666 4.470 -0.025 0.000 0.292 81 S C 0.156 174.796 174.600 0.066 0.000 1.135 81 S CA -0.914 57.343 58.200 0.094 0.000 1.003 81 S CB 1.638 64.876 63.200 0.064 0.000 1.067 81 S HN 0.302 nan 8.310 nan 0.000 0.546 82 V N 3.143 123.080 119.914 0.038 0.000 2.644 82 V HA -0.037 4.068 4.120 -0.025 0.000 0.305 82 V C 1.728 177.811 176.094 -0.019 0.000 1.053 82 V CA 0.751 63.048 62.300 -0.005 0.000 1.186 82 V CB 0.603 32.412 31.823 -0.024 0.000 0.895 82 V HN 1.144 nan 8.190 nan 0.000 0.490 83 S N 4.081 119.760 115.700 -0.036 0.000 2.382 83 S HA 0.000 4.456 4.470 -0.025 0.000 0.228 83 S C 0.971 175.542 174.600 -0.048 0.000 1.027 83 S CA 0.602 58.778 58.200 -0.039 0.000 0.991 83 S CB -0.100 63.072 63.200 -0.047 0.000 0.823 83 S HN 1.129 nan 8.310 nan 0.000 0.469 84 A N 3.166 125.947 122.820 -0.066 0.000 2.302 84 A HA 0.677 4.982 4.320 -0.025 0.000 0.285 84 A C -2.414 175.124 177.584 -0.076 0.000 1.105 84 A CA -2.088 49.903 52.037 -0.075 0.000 0.816 84 A CB 0.095 19.037 19.000 -0.097 0.000 1.067 84 A HN 0.368 nan 8.150 nan 0.000 0.489 85 P HA 0.068 nan 4.420 nan 0.000 0.269 85 P C 0.181 177.419 177.300 -0.103 0.000 1.215 85 P CA 0.032 63.089 63.100 -0.072 0.000 0.780 85 P CB 0.523 32.193 31.700 -0.050 0.000 0.898 86 Q N 1.159 120.860 119.800 -0.164 0.000 2.217 86 Q HA -0.222 4.104 4.340 -0.025 0.000 0.209 86 Q C 1.736 177.660 176.000 -0.127 0.000 0.988 86 Q CA 1.626 57.219 55.803 -0.350 0.000 0.878 86 Q CB -0.179 28.188 28.738 -0.618 0.000 0.909 86 Q HN 0.620 nan 8.270 nan 0.000 0.424 87 E N 0.344 120.541 120.200 -0.005 0.000 2.409 87 E HA -0.161 4.175 4.350 -0.025 0.000 0.198 87 E C 0.617 177.334 176.600 0.195 0.000 1.024 87 E CA 0.855 57.332 56.400 0.128 0.000 0.861 87 E CB -0.109 29.650 29.700 0.100 0.000 0.788 87 E HN 0.311 nan 8.360 nan 0.000 0.521 88 N N 0.512 119.239 118.700 0.045 0.000 2.299 88 N HA 0.074 4.800 4.740 -0.025 0.000 0.187 88 N C -0.147 175.390 175.510 0.045 0.000 1.099 88 N CA 0.082 53.066 53.050 -0.110 0.000 0.867 88 N CB 0.374 38.741 38.487 -0.200 0.000 0.974 88 N HN 0.133 nan 8.380 nan 0.000 0.477 89 R N 0.674 121.265 120.500 0.151 0.000 2.428 89 R HA 0.549 4.875 4.340 -0.025 0.000 0.294 89 R C -0.019 176.312 176.300 0.051 0.000 1.000 89 R CA -0.521 55.592 56.100 0.022 0.000 0.960 89 R CB 1.538 31.790 30.300 -0.080 0.000 1.076 89 R HN 0.107 nan 8.270 nan 0.000 0.475 90 I N -1.677 118.757 120.570 -0.228 0.000 2.934 90 I HA 0.492 4.647 4.170 -0.025 0.000 0.306 90 I C -1.386 174.397 176.117 -0.556 0.000 1.110 90 I CA -1.291 59.843 61.300 -0.276 0.000 1.019 90 I CB 2.044 39.886 38.000 -0.263 0.000 1.227 90 I HN 0.440 nan 8.210 nan 0.000 0.434 91 Y N 3.404 123.704 120.300 -0.000 0.000 2.376 91 Y HA 0.553 5.088 4.550 -0.025 0.000 0.326 91 Y C -0.456 175.445 175.900 0.003 0.000 0.970 91 Y CA -0.932 57.174 58.100 0.010 0.000 1.248 91 Y CB 1.995 40.454 38.460 -0.002 0.000 1.117 91 Y HN 0.283 nan 8.280 nan 0.000 0.476 92 V N 5.218 125.206 119.914 0.124 0.000 2.348 92 V HA 0.177 4.282 4.120 -0.025 0.000 0.270 92 V C 0.117 176.224 176.094 0.022 0.000 1.037 92 V CA -0.651 61.697 62.300 0.081 0.000 0.872 92 V CB 0.877 32.781 31.823 0.135 0.000 1.002 92 V HN 0.702 nan 8.190 nan 0.000 0.464 93 M N 4.910 124.498 119.600 -0.020 0.000 2.193 93 M HA 0.302 4.767 4.480 -0.025 0.000 0.342 93 M C -0.318 175.900 176.300 -0.135 0.000 1.413 93 M CA 0.026 55.275 55.300 -0.085 0.000 1.191 93 M CB 0.039 32.585 32.600 -0.090 0.000 1.633 93 M HN 0.555 nan 8.290 nan 0.000 0.458 94 D N 2.403 122.685 120.400 -0.197 0.000 2.396 94 D HA 0.169 4.794 4.640 -0.025 0.000 0.225 94 D C 0.860 177.066 176.300 -0.156 0.000 1.121 94 D CA 0.151 54.036 54.000 -0.192 0.000 0.853 94 D CB 1.019 41.628 40.800 -0.317 0.000 1.043 94 D HN 0.759 nan 8.370 nan 0.000 0.500 95 S N 2.124 117.749 115.700 -0.125 0.000 2.423 95 S HA -0.130 4.326 4.470 -0.025 0.000 0.231 95 S C 1.144 175.716 174.600 -0.047 0.000 1.014 95 S CA 0.442 58.580 58.200 -0.103 0.000 0.965 95 S CB -0.414 62.739 63.200 -0.080 0.000 0.785 95 S HN 0.479 nan 8.310 nan 0.000 0.495 96 V N 1.601 121.507 119.914 -0.013 0.000 5.578 96 V HA -0.248 3.857 4.120 -0.025 0.000 0.275 96 V C 0.847 176.973 176.094 0.053 0.000 0.642 96 V CA 1.021 63.344 62.300 0.039 0.000 0.613 96 V CB -3.033 28.821 31.823 0.051 0.000 0.301 96 V HN 0.607 nan 8.190 nan 0.000 0.782 97 F N 0.564 120.460 119.950 -0.090 0.000 2.154 97 F HA -0.232 4.281 4.527 -0.024 0.000 0.301 97 F C 2.132 177.863 175.800 -0.114 0.000 1.087 97 F CA 2.521 60.459 58.000 -0.103 0.000 1.274 97 F CB 0.054 38.989 39.000 -0.108 0.000 1.009 97 F HN 0.331 nan 8.300 nan 0.000 0.485 98 M N -1.067 118.503 119.600 -0.049 0.000 2.358 98 M HA -0.157 4.308 4.480 -0.025 0.000 0.264 98 M C 0.152 176.016 176.300 -0.726 0.000 1.064 98 M CA 1.585 56.696 55.300 -0.314 0.000 1.093 98 M CB -0.963 31.508 32.600 -0.216 0.000 1.401 98 M HN 0.149 nan 8.290 nan 0.000 0.440 99 H N -0.674 118.364 119.070 -0.054 0.000 2.597 99 H HA 0.176 4.717 4.556 -0.025 0.000 0.225 99 H C 0.613 175.919 175.328 -0.036 0.000 1.422 99 H CA -0.410 55.616 56.048 -0.037 0.000 1.335 99 H CB 0.245 30.002 29.762 -0.007 0.000 1.783 99 H HN 0.086 nan 8.280 nan 0.000 0.513 100 L N 2.018 123.216 121.223 -0.042 0.000 2.362 100 L HA -0.081 4.244 4.340 -0.025 0.000 0.219 100 L C 2.241 179.139 176.870 0.047 0.000 1.134 100 L CA 1.832 56.617 54.840 -0.092 0.000 0.807 100 L CB -0.321 41.572 42.059 -0.277 0.000 0.927 100 L HN 0.435 nan 8.230 nan 0.000 0.447 101 T N -4.336 110.341 114.554 0.206 0.000 3.118 101 T HA -0.072 4.264 4.350 -0.025 0.000 0.260 101 T C 1.237 176.010 174.700 0.122 0.000 1.139 101 T CA 0.652 62.898 62.100 0.244 0.000 1.085 101 T CB -0.285 68.702 68.868 0.198 0.000 0.934 101 T HN 0.481 nan 8.240 nan 0.000 0.518 102 E N 2.131 122.383 120.200 0.088 0.000 2.815 102 E HA 0.226 4.561 4.350 -0.025 0.000 0.211 102 E C -0.091 176.522 176.600 0.022 0.000 1.004 102 E CA -0.402 56.033 56.400 0.059 0.000 1.173 102 E CB 0.322 30.059 29.700 0.062 0.000 1.163 102 E HN 0.641 nan 8.360 nan 0.000 0.449 103 S N 1.323 117.011 115.700 -0.020 0.000 2.566 103 S HA 0.179 4.634 4.470 -0.025 0.000 0.280 103 S C 0.207 174.760 174.600 -0.079 0.000 1.343 103 S CA -0.429 57.727 58.200 -0.073 0.000 1.036 103 S CB 1.032 64.157 63.200 -0.125 0.000 0.866 103 S HN 0.393 nan 8.310 nan 0.000 0.526 104 R N -0.133 120.288 120.500 -0.131 0.000 2.716 104 R HA 0.508 4.833 4.340 -0.025 0.000 0.271 104 R C -2.226 173.942 176.300 -0.219 0.000 1.028 104 R CA -0.934 55.080 56.100 -0.143 0.000 0.883 104 R CB 0.525 30.786 30.300 -0.066 0.000 1.250 104 R HN 0.488 nan 8.270 nan 0.000 0.465 105 V N 2.574 122.394 119.914 -0.155 0.000 2.370 105 V HA 0.334 4.439 4.120 -0.025 0.000 0.279 105 V C -0.322 175.765 176.094 -0.012 0.000 1.029 105 V CA -0.724 61.520 62.300 -0.094 0.000 0.870 105 V CB 0.898 32.701 31.823 -0.034 0.000 0.984 105 V HN 0.560 nan 8.190 nan 0.000 0.451 106 H N 3.292 122.389 119.070 0.045 0.000 2.562 106 H HA 0.451 4.993 4.556 -0.025 0.000 0.314 106 H C -0.303 174.915 175.328 -0.182 0.000 1.079 106 H CA -0.608 55.422 56.048 -0.031 0.000 1.349 106 H CB 1.670 31.580 29.762 0.246 0.000 1.432 106 H HN 0.395 nan 8.280 nan 0.000 0.479 107 V N 5.701 125.380 119.914 -0.393 0.000 2.383 107 V HA 0.198 4.304 4.120 -0.025 0.000 0.275 107 V C -0.363 175.314 176.094 -0.695 0.000 1.036 107 V CA -0.492 61.501 62.300 -0.512 0.000 0.889 107 V CB -0.038 31.519 31.823 -0.443 0.000 0.985 107 V HN 0.600 nan 8.190 nan 0.000 0.459 108 Y N 1.492 121.563 120.300 -0.382 0.000 2.562 108 Y HA 0.453 4.988 4.550 -0.024 0.000 0.343 108 Y C 0.141 175.921 175.900 -0.200 0.000 1.025 108 Y CA -0.932 57.020 58.100 -0.246 0.000 1.082 108 Y CB 1.774 40.157 38.460 -0.129 0.000 1.264 108 Y HN 0.557 nan 8.280 nan 0.000 0.478 109 D N 1.307 121.727 120.400 0.033 0.000 2.313 109 D HA 0.014 4.639 4.640 -0.025 0.000 0.239 109 D C 0.332 176.631 176.300 -0.002 0.000 1.142 109 D CA -0.272 53.702 54.000 -0.043 0.000 0.847 109 D CB 0.642 41.391 40.800 -0.086 0.000 1.082 109 D HN 0.592 nan 8.370 nan 0.000 0.480 110 Y N 1.914 122.217 120.300 0.005 0.000 2.439 110 Y HA -0.086 4.450 4.550 -0.023 0.000 0.292 110 Y C 2.030 177.937 175.900 0.013 0.000 1.130 110 Y CA 1.371 59.467 58.100 -0.008 0.000 1.254 110 Y CB -0.966 37.484 38.460 -0.016 0.000 1.000 110 Y HN 0.310 nan 8.280 nan 0.000 0.554 111 T N -1.148 113.147 114.554 -0.432 0.000 2.951 111 T HA -0.123 4.213 4.350 -0.025 0.000 0.268 111 T C 1.070 175.717 174.700 -0.089 0.000 1.073 111 T CA 1.345 63.290 62.100 -0.259 0.000 1.134 111 T CB -0.523 68.134 68.868 -0.352 0.000 0.884 111 T HN 0.648 nan 8.240 nan 0.000 0.479 112 N N -0.412 118.249 118.700 -0.066 0.000 2.082 112 N HA 0.245 4.970 4.740 -0.025 0.000 0.228 112 N C 1.316 176.835 175.510 0.015 0.000 1.341 112 N CA 0.364 53.399 53.050 -0.024 0.000 0.873 112 N CB -0.076 38.391 38.487 -0.033 0.000 1.137 112 N HN 0.540 nan 8.380 nan 0.000 0.505 113 G N 0.746 109.571 108.800 0.043 0.000 2.153 113 G HA2 -0.354 3.591 3.960 -0.025 0.000 0.252 113 G HA3 -0.354 3.591 3.960 -0.025 0.000 0.252 113 G C -0.225 174.824 174.900 0.248 0.000 0.994 113 G CA 0.488 45.650 45.100 0.103 0.000 0.698 113 G HN 0.622 nan 8.290 nan 0.000 0.521 114 K N -0.091 120.409 120.400 0.166 0.000 2.322 114 K HA 0.434 4.739 4.320 -0.025 0.000 0.283 114 K C -0.124 176.522 176.600 0.076 0.000 1.042 114 K CA -0.852 55.513 56.287 0.130 0.000 0.958 114 K CB 0.196 32.714 32.500 0.030 0.000 0.984 114 K HN 0.065 nan 8.250 nan 0.000 0.473 115 F N 5.817 125.648 119.950 -0.198 0.000 2.506 115 F HA 0.076 4.588 4.527 -0.025 0.000 0.371 115 F C 0.508 176.099 175.800 -0.349 0.000 1.078 115 F CA 0.062 57.708 58.000 -0.591 0.000 1.195 115 F CB 0.413 39.109 39.000 -0.506 0.000 1.099 115 F HN 0.524 nan 8.300 nan 0.000 0.548 116 L N 5.217 125.987 121.223 -0.755 0.000 2.609 116 L HA 0.484 4.809 4.340 -0.025 0.000 0.230 116 L C 0.959 177.577 176.870 -0.421 0.000 1.087 116 L CA 0.340 54.928 54.840 -0.420 0.000 0.874 116 L CB -0.268 41.592 42.059 -0.332 0.000 1.114 116 L HN 0.860 nan 8.230 nan 0.000 0.488 117 G N 0.693 108.981 108.800 -0.853 0.000 2.356 117 G HA2 0.355 4.300 3.960 -0.025 0.000 0.288 117 G HA3 0.355 4.300 3.960 -0.025 0.000 0.288 117 G C -1.525 173.086 174.900 -0.481 0.000 1.302 117 G CA -0.325 44.524 45.100 -0.418 0.000 0.887 117 G HN -0.016 nan 8.290 nan 0.000 0.521 118 M N -1.893 117.656 119.600 -0.084 0.000 2.643 118 M HA 0.774 5.239 4.480 -0.025 0.000 0.276 118 M C -1.716 174.569 176.300 -0.024 0.000 1.200 118 M CA -1.091 54.227 55.300 0.029 0.000 0.863 118 M CB 2.176 34.964 32.600 0.314 0.000 1.711 118 M HN 0.710 nan 8.290 nan 0.000 0.492 119 V N 2.316 122.152 119.914 -0.129 0.000 2.444 119 V HA 0.578 4.683 4.120 -0.025 0.000 0.294 119 V C -2.247 173.668 176.094 -0.298 0.000 1.022 119 V CA -1.408 60.639 62.300 -0.422 0.000 0.850 119 V CB 1.875 33.255 31.823 -0.739 0.000 0.992 119 V HN 0.725 nan 8.190 nan 0.000 0.426 120 P HA 0.155 nan 4.420 nan 0.000 0.267 120 P C 0.235 177.499 177.300 -0.060 0.000 1.205 120 P CA 0.179 63.252 63.100 -0.044 0.000 0.765 120 P CB 0.785 32.544 31.700 0.098 0.000 0.828 121 T N -0.572 113.954 114.554 -0.047 0.000 3.393 121 T HA 0.539 4.874 4.350 -0.025 0.000 0.298 121 T C 0.689 175.340 174.700 -0.082 0.000 1.004 121 T CA 0.231 62.298 62.100 -0.055 0.000 0.956 121 T CB -0.378 68.431 68.868 -0.098 0.000 1.182 121 T HN 0.600 nan 8.240 nan 0.000 0.497 122 A N 1.837 124.629 122.820 -0.047 0.000 5.584 122 A HA -0.177 4.129 4.320 -0.025 0.000 0.303 122 A C -0.028 177.555 177.584 -0.003 0.000 1.923 122 A CA 0.749 52.745 52.037 -0.070 0.000 0.717 122 A CB -1.751 17.011 19.000 -0.396 0.000 1.281 122 A HN 1.075 nan 8.150 nan 0.000 0.379 123 F N 2.508 122.363 119.950 -0.158 0.000 2.466 123 F HA 0.466 4.978 4.527 -0.024 0.000 0.363 123 F C 1.064 176.830 175.800 -0.058 0.000 1.109 123 F CA 0.616 58.566 58.000 -0.082 0.000 1.161 123 F CB -0.335 38.637 39.000 -0.047 0.000 1.117 123 F HN 1.005 nan 8.300 nan 0.000 0.539 124 N N 3.478 121.823 118.700 -0.591 0.000 2.714 124 N HA -0.185 4.540 4.740 -0.025 0.000 0.253 124 N C -0.114 175.294 175.510 -0.171 0.000 1.024 124 N CA 0.739 53.489 53.050 -0.500 0.000 0.726 124 N CB -1.000 37.026 38.487 -0.768 0.000 0.908 124 N HN 0.962 nan 8.380 nan 0.000 0.542 125 G N 0.354 109.067 108.800 -0.146 0.000 2.594 125 G HA2 0.290 4.235 3.960 -0.025 0.000 0.243 125 G HA3 0.290 4.235 3.960 -0.025 0.000 0.243 125 G C -0.455 174.390 174.900 -0.091 0.000 1.229 125 G CA -0.249 44.801 45.100 -0.082 0.000 0.843 125 G HN 0.592 nan 8.290 nan 0.000 0.578 126 H N -1.189 117.751 119.070 -0.217 0.000 2.731 126 H HA 0.652 5.193 4.556 -0.025 0.000 0.368 126 H C -0.993 174.284 175.328 -0.085 0.000 1.168 126 H CA -0.630 55.316 56.048 -0.171 0.000 1.181 126 H CB 2.616 32.203 29.762 -0.292 0.000 1.743 126 H HN 0.410 nan 8.280 nan 0.000 0.547 127 V N 1.751 121.817 119.914 0.253 0.000 3.012 127 V HA 0.308 4.414 4.120 -0.025 0.000 0.307 127 V C -1.596 174.700 176.094 0.336 0.000 1.166 127 V CA -0.426 62.052 62.300 0.297 0.000 0.974 127 V CB 2.474 34.340 31.823 0.070 0.000 1.040 127 V HN 0.982 nan 8.190 nan 0.000 0.428 128 Q N 3.540 123.478 119.800 0.229 0.000 2.534 128 Q HA 0.768 5.094 4.340 -0.025 0.000 0.290 128 Q C -2.135 173.757 176.000 -0.180 0.000 0.991 128 Q CA -0.915 54.888 55.803 0.000 0.000 0.783 128 Q CB 2.366 31.069 28.738 -0.057 0.000 1.470 128 Q HN 0.473 nan 8.270 nan 0.000 0.406 129 V N 1.957 121.694 119.914 -0.295 0.000 2.481 129 V HA 0.343 4.448 4.120 -0.025 0.000 0.286 129 V C 0.262 176.124 176.094 -0.387 0.000 1.042 129 V CA -0.388 61.634 62.300 -0.463 0.000 0.928 129 V CB 1.415 32.883 31.823 -0.591 0.000 0.986 129 V HN 0.902 nan 8.190 nan 0.000 0.462 130 S N 3.659 119.017 115.700 -0.570 0.000 2.558 130 S HA 0.005 4.460 4.470 -0.025 0.000 0.291 130 S C 1.023 175.524 174.600 -0.165 0.000 1.306 130 S CA -0.260 57.732 58.200 -0.347 0.000 1.056 130 S CB 0.183 63.146 63.200 -0.395 0.000 0.836 130 S HN 0.704 nan 8.310 nan 0.000 0.504 131 N N 2.513 121.183 118.700 -0.049 0.000 2.192 131 N HA -0.149 4.577 4.740 -0.025 0.000 0.188 131 N C 1.176 176.669 175.510 -0.028 0.000 1.013 131 N CA 1.675 54.705 53.050 -0.034 0.000 0.863 131 N CB -0.616 37.871 38.487 0.001 0.000 0.990 131 N HN 0.956 nan 8.380 nan 0.000 0.430 132 D N -0.914 119.473 120.400 -0.021 0.000 2.363 132 D HA 0.044 4.669 4.640 -0.025 0.000 0.220 132 D C 1.198 177.505 176.300 0.012 0.000 0.994 132 D CA 0.836 54.836 54.000 -0.000 0.000 0.890 132 D CB -0.561 40.242 40.800 0.006 0.000 0.906 132 D HN 0.229 nan 8.370 nan 0.000 0.530 133 G N 0.485 109.260 108.800 -0.043 0.000 2.148 133 G HA2 -0.379 3.566 3.960 -0.025 0.000 0.254 133 G HA3 -0.379 3.566 3.960 -0.025 0.000 0.254 133 G C 0.983 175.950 174.900 0.111 0.000 0.981 133 G CA 0.590 45.686 45.100 -0.005 0.000 0.670 133 G HN 0.481 nan 8.290 nan 0.000 0.528 134 K N -0.898 119.510 120.400 0.013 0.000 2.323 134 K HA 0.135 4.440 4.320 -0.025 0.000 0.197 134 K C 0.839 177.432 176.600 -0.011 0.000 1.043 134 K CA 0.591 56.897 56.287 0.032 0.000 0.997 134 K CB 0.194 32.703 32.500 0.014 0.000 0.807 134 K HN 0.193 nan 8.250 nan 0.000 0.497 135 K N 0.796 121.111 120.400 -0.141 0.000 2.443 135 K HA 0.429 4.734 4.320 -0.025 0.000 0.251 135 K C -0.632 175.728 176.600 -0.400 0.000 0.972 135 K CA -0.615 55.545 56.287 -0.212 0.000 0.833 135 K CB 2.226 34.580 32.500 -0.243 0.000 1.317 135 K HN -0.100 nan 8.250 nan 0.000 0.441 136 I N 1.987 122.411 120.570 -0.244 0.000 2.377 136 I HA 0.317 4.473 4.170 -0.025 0.000 0.293 136 I C -0.630 175.419 176.117 -0.112 0.000 0.987 136 I CA -0.849 60.288 61.300 -0.272 0.000 1.185 136 I CB 0.756 38.675 38.000 -0.135 0.000 1.341 136 I HN 0.368 nan 8.210 nan 0.000 0.455 137 Y N 3.707 124.067 120.300 0.100 0.000 2.341 137 Y HA 0.476 5.011 4.550 -0.025 0.000 0.337 137 Y C 0.715 176.844 175.900 0.381 0.000 1.014 137 Y CA -0.931 57.321 58.100 0.253 0.000 1.111 137 Y CB 1.848 40.415 38.460 0.178 0.000 1.194 137 Y HN 0.505 nan 8.280 nan 0.000 0.462 138 T N 1.246 116.111 114.554 0.518 0.000 2.932 138 T HA 0.687 5.023 4.350 -0.025 0.000 0.289 138 T C -0.722 174.029 174.700 0.086 0.000 1.039 138 T CA -1.002 61.257 62.100 0.265 0.000 1.024 138 T CB 2.092 71.031 68.868 0.119 0.000 1.090 138 T HN 0.714 nan 8.240 nan 0.000 0.496 139 M N 2.119 121.527 119.600 -0.320 0.000 2.327 139 M HA 0.606 5.071 4.480 -0.025 0.000 0.298 139 M C -1.178 174.997 176.300 -0.209 0.000 1.065 139 M CA -0.174 54.882 55.300 -0.405 0.000 0.916 139 M CB 1.996 33.967 32.600 -1.049 0.000 1.630 139 M HN 1.061 nan 8.290 nan 0.000 0.442 140 T N 1.521 116.010 114.554 -0.109 0.000 2.711 140 T HA 0.581 4.916 4.350 -0.025 0.000 0.302 140 T C -1.598 173.035 174.700 -0.113 0.000 1.373 140 T CA -0.311 61.719 62.100 -0.118 0.000 1.000 140 T CB 2.175 70.935 68.868 -0.181 0.000 1.483 140 T HN 0.693 nan 8.240 nan 0.000 0.499 141 T N 2.178 116.653 114.554 -0.131 0.000 2.848 141 T HA 0.695 5.030 4.350 -0.025 0.000 0.285 141 T C -1.577 172.973 174.700 -0.249 0.000 0.995 141 T CA -0.214 61.830 62.100 -0.093 0.000 0.970 141 T CB 0.504 69.418 68.868 0.076 0.000 0.976 141 T HN 0.435 nan 8.240 nan 0.000 0.441 142 Y N 1.566 121.825 120.300 -0.069 0.000 2.528 142 Y HA 0.552 5.087 4.550 -0.024 0.000 0.335 142 Y C 0.856 176.592 175.900 -0.274 0.000 1.093 142 Y CA -0.996 57.066 58.100 -0.062 0.000 1.134 142 Y CB 1.467 39.909 38.460 -0.030 0.000 1.253 142 Y HN 0.560 nan 8.280 nan 0.000 0.478 143 H N 0.263 119.424 119.070 0.152 0.000 2.821 143 H HA 0.197 4.738 4.556 -0.025 0.000 0.373 143 H C 0.086 175.451 175.328 0.061 0.000 1.165 143 H CA -0.597 55.490 56.048 0.066 0.000 1.154 143 H CB 2.177 31.935 29.762 -0.006 0.000 1.765 143 H HN 0.811 nan 8.280 nan 0.000 0.549 144 E N 0.887 121.173 120.200 0.143 0.000 2.114 144 E HA -0.183 4.152 4.350 -0.025 0.000 0.199 144 E C 0.543 177.185 176.600 0.069 0.000 1.008 144 E CA 1.224 57.668 56.400 0.074 0.000 0.810 144 E CB 0.302 30.030 29.700 0.047 0.000 0.739 144 E HN 0.226 nan 8.360 nan 0.000 0.456 145 R N -0.521 120.025 120.500 0.077 0.000 2.690 145 R HA 0.265 4.590 4.340 -0.025 0.000 0.419 145 R C 0.777 177.095 176.300 0.031 0.000 1.090 145 R CA -0.111 56.013 56.100 0.041 0.000 1.064 145 R CB 0.088 30.396 30.300 0.014 0.000 1.391 145 R HN 0.228 nan 8.270 nan 0.000 0.586 146 I N -0.770 119.849 120.570 0.082 0.000 4.701 146 I HA -0.485 3.670 4.170 -0.025 0.000 0.046 146 I C 1.400 177.440 176.117 -0.129 0.000 0.626 146 I CA 2.542 63.869 61.300 0.045 0.000 0.723 146 I CB -1.500 36.518 38.000 0.030 0.000 0.675 146 I HN 0.240 nan 8.210 nan 0.000 0.157 147 T N 0.243 114.710 114.554 -0.146 0.000 3.086 147 T HA 0.318 4.654 4.350 -0.025 0.000 0.250 147 T C 0.448 175.010 174.700 -0.231 0.000 1.074 147 T CA 0.318 62.282 62.100 -0.227 0.000 0.988 147 T CB -0.036 68.749 68.868 -0.138 0.000 0.988 147 T HN 0.735 nan 8.240 nan 0.000 0.530 148 R N -0.450 119.953 120.500 -0.163 0.000 2.795 148 R HA 0.699 5.024 4.340 -0.025 0.000 0.268 148 R C 0.023 176.307 176.300 -0.027 0.000 1.041 148 R CA -0.612 55.421 56.100 -0.111 0.000 0.927 148 R CB 0.492 30.755 30.300 -0.063 0.000 1.235 148 R HN 0.299 nan 8.270 nan 0.000 0.463 149 G N 0.860 109.668 108.800 0.013 0.000 2.728 149 G HA2 -0.216 3.729 3.960 -0.025 0.000 0.294 149 G HA3 -0.216 3.729 3.960 -0.025 0.000 0.294 149 G C -1.205 173.777 174.900 0.136 0.000 1.342 149 G CA -0.103 45.033 45.100 0.060 0.000 0.866 149 G HN 0.865 nan 8.290 nan 0.000 0.534 150 K N 0.085 120.544 120.400 0.098 0.000 2.350 150 K HA 0.456 4.761 4.320 -0.025 0.000 0.279 150 K C 0.873 177.508 176.600 0.058 0.000 1.027 150 K CA -0.240 56.095 56.287 0.079 0.000 0.969 150 K CB 0.489 33.007 32.500 0.029 0.000 0.954 150 K HN 0.730 nan 8.250 nan 0.000 0.474 151 R N 2.300 122.792 120.500 -0.014 0.000 2.438 151 R HA 0.125 4.451 4.340 -0.025 0.000 0.287 151 R C -1.101 175.100 176.300 -0.165 0.000 1.077 151 R CA -0.005 55.909 56.100 -0.311 0.000 1.034 151 R CB 0.714 30.888 30.300 -0.210 0.000 0.993 151 R HN 0.638 nan 8.270 nan 0.000 0.459 152 S N 3.459 119.065 115.700 -0.157 0.000 2.756 152 S HA 0.213 4.668 4.470 -0.025 0.000 0.303 152 S C -1.561 173.049 174.600 0.017 0.000 1.135 152 S CA -0.939 57.245 58.200 -0.027 0.000 1.066 152 S CB 1.455 64.675 63.200 0.033 0.000 1.008 152 S HN 0.571 nan 8.310 nan 0.000 0.482 153 D N 2.601 122.996 120.400 -0.009 0.000 2.210 153 D HA 0.546 5.171 4.640 -0.025 0.000 0.249 153 D C 0.001 176.332 176.300 0.051 0.000 1.078 153 D CA -0.137 53.867 54.000 0.006 0.000 0.875 153 D CB 1.596 42.378 40.800 -0.029 0.000 1.175 153 D HN 0.390 nan 8.370 nan 0.000 0.440 154 V N -0.797 119.173 119.914 0.093 0.000 3.114 154 V HA 0.658 4.763 4.120 -0.025 0.000 0.308 154 V C -0.658 175.520 176.094 0.139 0.000 1.168 154 V CA -0.921 61.466 62.300 0.145 0.000 1.015 154 V CB 1.855 33.826 31.823 0.248 0.000 1.050 154 V HN 0.186 nan 8.190 nan 0.000 0.433 155 V N 2.205 122.227 119.914 0.180 0.000 2.472 155 V HA 0.555 4.660 4.120 -0.025 0.000 0.290 155 V C 0.011 176.287 176.094 0.304 0.000 1.037 155 V CA -0.240 62.200 62.300 0.234 0.000 0.908 155 V CB 1.423 33.397 31.823 0.252 0.000 0.985 155 V HN 1.050 nan 8.190 nan 0.000 0.454 156 E N 2.741 123.188 120.200 0.411 0.000 2.212 156 E HA 0.591 4.926 4.350 -0.025 0.000 0.268 156 E C -1.458 175.452 176.600 0.517 0.000 0.902 156 E CA -0.756 55.942 56.400 0.497 0.000 0.779 156 E CB 2.638 32.816 29.700 0.795 0.000 1.172 156 E HN 0.405 nan 8.360 nan 0.000 0.409 157 V N 2.590 122.660 119.914 0.261 0.000 2.394 157 V HA 0.325 4.430 4.120 -0.025 0.000 0.282 157 V C -1.010 175.111 176.094 0.045 0.000 1.031 157 V CA -0.662 61.796 62.300 0.263 0.000 0.881 157 V CB 0.268 32.180 31.823 0.149 0.000 0.982 157 V HN 0.598 nan 8.190 nan 0.000 0.451 158 W N 1.895 123.214 121.300 0.032 0.000 2.736 158 W HA 0.471 5.116 4.660 -0.024 0.000 0.335 158 W C -0.134 176.377 176.519 -0.013 0.000 1.059 158 W CA -0.806 56.552 57.345 0.023 0.000 1.226 158 W CB 1.317 30.829 29.460 0.087 0.000 1.416 158 W HN 0.564 nan 8.180 nan 0.000 0.505 159 D N 1.230 121.742 120.400 0.188 0.000 2.390 159 D HA 0.336 4.961 4.640 -0.025 0.000 0.249 159 D C 1.090 177.495 176.300 0.175 0.000 1.144 159 D CA 0.445 54.521 54.000 0.125 0.000 0.880 159 D CB 1.561 42.407 40.800 0.076 0.000 1.182 159 D HN 0.434 nan 8.370 nan 0.000 0.451 160 A N 3.681 126.580 122.820 0.132 0.000 1.969 160 A HA -0.140 4.165 4.320 -0.025 0.000 0.218 160 A C 1.592 179.277 177.584 0.167 0.000 1.169 160 A CA 1.229 53.370 52.037 0.174 0.000 0.635 160 A CB -0.112 19.023 19.000 0.227 0.000 0.810 160 A HN 0.658 nan 8.150 nan 0.000 0.445 161 D N -0.759 119.712 120.400 0.119 0.000 2.262 161 D HA 0.003 4.628 4.640 -0.025 0.000 0.212 161 D C 1.639 177.997 176.300 0.096 0.000 0.964 161 D CA 0.726 54.778 54.000 0.086 0.000 0.875 161 D CB -0.102 40.730 40.800 0.054 0.000 0.996 161 D HN 0.145 nan 8.370 nan 0.000 0.497 162 K N 0.553 121.018 120.400 0.108 0.000 2.305 162 K HA 0.150 4.456 4.320 -0.025 0.000 0.199 162 K C 0.851 177.555 176.600 0.175 0.000 1.047 162 K CA -0.089 56.267 56.287 0.116 0.000 0.976 162 K CB 0.287 32.839 32.500 0.086 0.000 0.765 162 K HN 0.179 nan 8.250 nan 0.000 0.474 163 L N 2.301 123.663 121.223 0.232 0.000 3.678 163 L HA -0.217 4.108 4.340 -0.025 0.000 0.425 163 L C -0.250 176.957 176.870 0.560 0.000 1.240 163 L CA 0.743 55.798 54.840 0.359 0.000 0.876 163 L CB -2.361 39.833 42.059 0.225 0.000 1.766 163 L HN 0.215 nan 8.230 nan 0.000 0.917 164 T N -3.112 111.698 114.554 0.426 0.000 2.918 164 T HA 0.570 4.905 4.350 -0.025 0.000 0.286 164 T C -0.391 174.170 174.700 -0.232 0.000 1.026 164 T CA -0.772 61.444 62.100 0.192 0.000 1.031 164 T CB 2.273 71.178 68.868 0.062 0.000 1.046 164 T HN 0.159 nan 8.240 nan 0.000 0.479 165 F N 1.482 120.752 119.950 -1.133 0.000 2.484 165 F HA 0.314 4.826 4.527 -0.025 0.000 0.360 165 F C 1.029 176.463 175.800 -0.611 0.000 1.101 165 F CA -0.061 57.052 58.000 -1.478 0.000 1.251 165 F CB 0.669 38.913 39.000 -1.261 0.000 1.132 165 F HN 0.837 nan 8.300 nan 0.000 0.570 166 E N 2.923 122.335 120.200 -1.314 0.000 2.354 166 E HA 0.108 4.444 4.350 -0.025 0.000 0.203 166 E C -0.535 175.420 176.600 -1.074 0.000 0.841 166 E CA -0.173 55.702 56.400 -0.875 0.000 1.046 166 E CB 0.621 30.069 29.700 -0.420 0.000 1.040 166 E HN 0.508 nan 8.360 nan 0.000 0.504 167 K N 1.236 120.875 120.400 -1.267 0.000 2.542 167 K HA 0.225 4.530 4.320 -0.025 0.000 0.259 167 K C -1.861 174.549 176.600 -0.317 0.000 0.932 167 K CA -0.545 55.375 56.287 -0.613 0.000 0.820 167 K CB 2.386 34.728 32.500 -0.264 0.000 1.345 167 K HN -0.074 nan 8.250 nan 0.000 0.432 168 E N 4.837 125.084 120.200 0.077 0.000 2.183 168 E HA 0.409 4.745 4.350 -0.025 0.000 0.271 168 E C -1.248 175.439 176.600 0.145 0.000 0.919 168 E CA -0.785 55.773 56.400 0.262 0.000 0.781 168 E CB 1.150 31.069 29.700 0.366 0.000 1.140 168 E HN 0.545 nan 8.360 nan 0.000 0.402 169 I N 3.249 123.910 120.570 0.151 0.000 2.389 169 I HA 0.192 4.347 4.170 -0.025 0.000 0.288 169 I C -0.277 175.912 176.117 0.121 0.000 0.999 169 I CA -0.706 60.665 61.300 0.118 0.000 1.129 169 I CB 2.046 40.112 38.000 0.109 0.000 1.288 169 I HN 0.431 nan 8.210 nan 0.000 0.444 170 S N 6.870 122.624 115.700 0.090 0.000 2.533 170 S HA 0.432 4.887 4.470 -0.025 0.000 0.282 170 S C -0.115 174.496 174.600 0.019 0.000 1.304 170 S CA -0.287 57.944 58.200 0.052 0.000 1.063 170 S CB 0.286 63.502 63.200 0.026 0.000 0.881 170 S HN 0.318 nan 8.310 nan 0.000 0.493 171 L N 4.442 125.639 121.223 -0.044 0.000 2.333 171 L HA 0.542 4.867 4.340 -0.025 0.000 0.269 171 L C -2.052 174.653 176.870 -0.275 0.000 1.010 171 L CA -2.608 52.108 54.840 -0.207 0.000 0.818 171 L CB 1.237 43.241 42.059 -0.092 0.000 1.306 171 L HN 0.373 nan 8.230 nan 0.000 0.430 172 P HA 0.086 nan 4.420 nan 0.000 0.269 172 P C -2.502 174.702 177.300 -0.160 0.000 1.209 172 P CA -1.224 61.705 63.100 -0.286 0.000 0.776 172 P CB -0.222 31.273 31.700 -0.341 0.000 0.876 173 P HA 0.081 nan 4.420 nan 0.000 0.225 173 P C 0.149 177.437 177.300 -0.020 0.000 1.768 173 P CA 0.323 63.392 63.100 -0.051 0.000 0.943 173 P CB -0.616 31.062 31.700 -0.036 0.000 1.936 174 K N -0.085 120.302 120.400 -0.022 0.000 2.637 174 K HA 0.154 4.460 4.320 -0.025 0.000 0.184 174 K C 0.221 176.839 176.600 0.029 0.000 1.200 174 K CA -0.719 55.579 56.287 0.018 0.000 1.122 174 K CB 0.081 32.595 32.500 0.024 0.000 0.926 174 K HN -0.047 nan 8.250 nan 0.000 0.535 175 R N 0.658 121.160 120.500 0.004 0.000 2.679 175 R HA 0.160 4.485 4.340 -0.025 0.000 0.268 175 R C 0.044 176.347 176.300 0.004 0.000 1.044 175 R CA -0.470 55.623 56.100 -0.012 0.000 1.105 175 R CB 0.339 30.607 30.300 -0.052 0.000 0.989 175 R HN 0.023 nan 8.270 nan 0.000 0.447 176 V N 3.308 123.207 119.914 -0.024 0.000 2.540 176 V HA -0.007 4.098 4.120 -0.025 0.000 0.297 176 V C -0.329 175.779 176.094 0.023 0.000 1.024 176 V CA 0.540 62.868 62.300 0.047 0.000 1.105 176 V CB 0.260 32.102 31.823 0.031 0.000 0.938 176 V HN 0.837 nan 8.190 nan 0.000 0.482 177 Q N 5.480 125.369 119.800 0.149 0.000 2.340 177 Q HA 0.711 5.036 4.340 -0.025 0.000 0.259 177 Q C 0.089 176.232 176.000 0.238 0.000 0.964 177 Q CA 0.054 55.968 55.803 0.186 0.000 0.900 177 Q CB 1.794 30.688 28.738 0.260 0.000 1.228 177 Q HN 1.061 nan 8.270 nan 0.000 0.449 178 G N 1.419 110.383 108.800 0.275 0.000 2.338 178 G HA2 0.208 4.153 3.960 -0.025 0.000 0.295 178 G HA3 0.208 4.153 3.960 -0.025 0.000 0.295 178 G C -1.129 173.951 174.900 0.300 0.000 1.461 178 G CA -1.090 44.198 45.100 0.314 0.000 0.817 178 G HN 0.432 nan 8.290 nan 0.000 0.556 179 L N 0.532 121.889 121.223 0.225 0.000 2.503 179 L HA 0.087 4.412 4.340 -0.025 0.000 0.287 179 L C 0.588 177.487 176.870 0.047 0.000 1.252 179 L CA -0.302 54.558 54.840 0.034 0.000 0.835 179 L CB 0.280 42.291 42.059 -0.080 0.000 1.099 179 L HN 0.480 nan 8.230 nan 0.000 0.516 180 N N 1.731 120.310 118.700 -0.201 0.000 3.303 180 N HA 0.094 4.819 4.740 -0.025 0.000 0.304 180 N C -0.759 174.730 175.510 -0.036 0.000 1.302 180 N CA 0.035 52.962 53.050 -0.204 0.000 1.213 180 N CB -0.113 38.181 38.487 -0.322 0.000 1.481 180 N HN 0.352 nan 8.380 nan 0.000 0.546 181 Y N 0.604 121.008 120.300 0.174 0.000 2.511 181 Y HA -0.052 4.483 4.550 -0.025 0.000 0.332 181 Y C 1.761 177.771 175.900 0.182 0.000 1.177 181 Y CA -0.219 58.005 58.100 0.206 0.000 1.422 181 Y CB 0.724 39.340 38.460 0.260 0.000 1.271 181 Y HN 0.178 nan 8.280 nan 0.000 0.550 182 D N 2.597 123.179 120.400 0.304 0.000 2.149 182 D HA -0.184 4.441 4.640 -0.025 0.000 0.194 182 D C 2.154 178.571 176.300 0.196 0.000 1.001 182 D CA 1.786 55.916 54.000 0.216 0.000 0.849 182 D CB -0.462 40.441 40.800 0.171 0.000 0.939 182 D HN 0.899 nan 8.370 nan 0.000 0.449 183 G N -0.069 108.847 108.800 0.193 0.000 2.625 183 G HA2 -0.105 3.840 3.960 -0.025 0.000 0.214 183 G HA3 -0.105 3.840 3.960 -0.025 0.000 0.214 183 G C 1.481 176.370 174.900 -0.019 0.000 1.132 183 G CA 0.038 45.184 45.100 0.076 0.000 0.782 183 G HN 0.278 nan 8.290 nan 0.000 0.538 184 L N -1.403 119.859 121.223 0.066 0.000 2.492 184 L HA 0.363 4.689 4.340 -0.025 0.000 0.223 184 L C 0.161 177.088 176.870 0.093 0.000 1.132 184 L CA 0.084 54.909 54.840 -0.025 0.000 0.850 184 L CB 0.251 42.346 42.059 0.061 0.000 0.966 184 L HN 0.153 nan 8.230 nan 0.000 0.454 185 F N 1.034 120.966 119.950 -0.029 0.000 3.164 185 F HA 0.454 4.967 4.527 -0.025 0.000 0.375 185 F C -0.407 175.392 175.800 -0.002 0.000 1.257 185 F CA -0.789 57.199 58.000 -0.020 0.000 1.171 185 F CB 0.373 39.411 39.000 0.064 0.000 1.588 185 F HN -0.235 nan 8.300 nan 0.000 0.604 186 R N 2.752 123.067 120.500 -0.308 0.000 3.045 186 R HA 0.615 4.940 4.340 -0.025 0.000 0.245 186 R C -1.063 175.042 176.300 -0.324 0.000 1.333 186 R CA -0.819 55.119 56.100 -0.270 0.000 1.036 186 R CB 2.041 32.236 30.300 -0.174 0.000 1.340 186 R HN 0.696 nan 8.270 nan 0.000 0.488 187 Q N -0.816 118.868 119.800 -0.193 0.000 2.501 187 Q HA 0.436 4.762 4.340 -0.025 0.000 0.288 187 Q C -0.829 175.144 176.000 -0.045 0.000 1.051 187 Q CA -0.937 54.787 55.803 -0.132 0.000 0.788 187 Q CB 1.607 30.293 28.738 -0.088 0.000 1.469 187 Q HN 0.615 nan 8.270 nan 0.000 0.416 188 T N -1.095 113.479 114.554 0.033 0.000 2.856 188 T HA 0.066 4.401 4.350 -0.025 0.000 0.306 188 T C 0.996 175.739 174.700 0.072 0.000 1.062 188 T CA 0.375 62.538 62.100 0.106 0.000 1.083 188 T CB 0.629 69.636 68.868 0.231 0.000 0.984 188 T HN 0.626 nan 8.240 nan 0.000 0.542 189 T N 1.423 116.022 114.554 0.076 0.000 2.803 189 T HA -0.135 4.200 4.350 -0.025 0.000 0.269 189 T C 1.600 176.330 174.700 0.050 0.000 1.052 189 T CA 1.641 63.775 62.100 0.057 0.000 1.136 189 T CB -0.541 68.365 68.868 0.063 0.000 0.864 189 T HN 0.932 nan 8.240 nan 0.000 0.467 190 D N 0.681 121.118 120.400 0.061 0.000 2.348 190 D HA 0.118 4.743 4.640 -0.025 0.000 0.216 190 D C 1.634 177.940 176.300 0.011 0.000 0.970 190 D CA 0.896 54.920 54.000 0.040 0.000 0.889 190 D CB -0.818 40.012 40.800 0.050 0.000 0.912 190 D HN 0.485 nan 8.370 nan 0.000 0.524 191 G N 0.505 109.314 108.800 0.014 0.000 2.179 191 G HA2 -0.386 3.559 3.960 -0.025 0.000 0.260 191 G HA3 -0.386 3.559 3.960 -0.025 0.000 0.260 191 G C 1.107 175.961 174.900 -0.077 0.000 0.977 191 G CA 0.478 45.577 45.100 -0.002 0.000 0.641 191 G HN 0.464 nan 8.290 nan 0.000 0.533 192 K N -0.992 119.311 120.400 -0.162 0.000 2.296 192 K HA 0.284 4.589 4.320 -0.025 0.000 0.200 192 K C 0.029 176.139 176.600 -0.816 0.000 1.048 192 K CA 0.621 56.618 56.287 -0.483 0.000 0.966 192 K CB 0.126 32.266 32.500 -0.601 0.000 0.754 192 K HN 0.411 nan 8.250 nan 0.000 0.466 193 F N 0.295 120.201 119.950 -0.073 0.000 2.547 193 F HA 0.390 4.902 4.527 -0.025 0.000 0.316 193 F C -0.072 175.618 175.800 -0.183 0.000 1.121 193 F CA -1.087 56.843 58.000 -0.116 0.000 0.911 193 F CB 1.273 40.226 39.000 -0.078 0.000 1.179 193 F HN -0.278 nan 8.300 nan 0.000 0.443 194 I N 3.598 124.121 120.570 -0.078 0.000 2.395 194 I HA 0.365 4.520 4.170 -0.025 0.000 0.289 194 I C -0.735 175.285 176.117 -0.160 0.000 1.023 194 I CA -0.634 60.533 61.300 -0.221 0.000 1.350 194 I CB 1.149 38.954 38.000 -0.324 0.000 1.409 194 I HN 0.241 nan 8.210 nan 0.000 0.507 195 V N 7.585 127.347 119.914 -0.253 0.000 2.376 195 V HA 0.419 4.525 4.120 -0.025 0.000 0.287 195 V C -0.321 175.615 176.094 -0.264 0.000 1.015 195 V CA -0.584 61.513 62.300 -0.337 0.000 0.834 195 V CB 1.346 32.791 31.823 -0.630 0.000 1.001 195 V HN 0.518 nan 8.190 nan 0.000 0.428 196 L N 2.387 123.524 121.223 -0.143 0.000 2.333 196 L HA 0.893 5.218 4.340 -0.025 0.000 0.263 196 L C -0.543 176.269 176.870 -0.096 0.000 1.014 196 L CA -1.014 53.814 54.840 -0.019 0.000 0.820 196 L CB 1.694 43.866 42.059 0.188 0.000 1.352 196 L HN 0.439 nan 8.230 nan 0.000 0.421 197 Q N 1.682 121.392 119.800 -0.151 0.000 2.279 197 Q HA 0.444 4.769 4.340 -0.025 0.000 0.256 197 Q C -1.150 174.777 176.000 -0.121 0.000 0.937 197 Q CA 0.215 55.871 55.803 -0.246 0.000 0.933 197 Q CB 0.766 29.162 28.738 -0.570 0.000 1.189 197 Q HN 0.716 nan 8.270 nan 0.000 0.417 198 N N 1.932 120.616 118.700 -0.027 0.000 2.466 198 N HA 0.780 5.506 4.740 -0.025 0.000 0.294 198 N C -1.481 174.118 175.510 0.148 0.000 1.129 198 N CA -0.316 52.770 53.050 0.060 0.000 0.931 198 N CB 1.874 40.416 38.487 0.092 0.000 1.193 198 N HN 0.626 nan 8.380 nan 0.000 0.500 199 A N -0.132 122.792 122.820 0.173 0.000 2.456 199 A HA 0.453 4.759 4.320 -0.025 0.000 0.288 199 A C 0.102 177.768 177.584 0.137 0.000 1.042 199 A CA -0.554 51.615 52.037 0.220 0.000 0.738 199 A CB 0.609 19.811 19.000 0.336 0.000 1.266 199 A HN 0.628 nan 8.150 nan 0.000 0.407 200 S N 1.491 117.255 115.700 0.107 0.000 2.687 200 S HA 0.245 4.700 4.470 -0.025 0.000 0.247 200 S C -0.837 173.798 174.600 0.059 0.000 1.050 200 S CA 0.493 58.738 58.200 0.075 0.000 1.063 200 S CB -0.202 63.033 63.200 0.060 0.000 1.039 200 S HN 0.592 nan 8.310 nan 0.000 0.580 201 P HA 0.525 nan 4.420 nan 0.000 0.275 201 P C 0.219 177.564 177.300 0.075 0.000 1.310 201 P CA -0.044 63.096 63.100 0.066 0.000 0.904 201 P CB 0.205 31.929 31.700 0.039 0.000 1.381 202 A N 1.466 124.328 122.820 0.069 0.000 2.540 202 A HA 0.365 4.670 4.320 -0.025 0.000 0.239 202 A C 0.751 178.405 177.584 0.118 0.000 1.061 202 A CA 0.334 52.417 52.037 0.077 0.000 0.758 202 A CB -0.257 18.779 19.000 0.060 0.000 0.991 202 A HN 0.372 nan 8.150 nan 0.000 0.502 203 T N 0.333 114.973 114.554 0.145 0.000 2.882 203 T HA 0.688 5.023 4.350 -0.025 0.000 0.287 203 T C -0.004 174.782 174.700 0.144 0.000 0.992 203 T CA 0.134 62.356 62.100 0.205 0.000 1.076 203 T CB 0.990 70.061 68.868 0.339 0.000 0.961 203 T HN 1.790 nan 8.240 nan 0.000 0.490 204 S N 2.012 117.788 115.700 0.127 0.000 2.615 204 S HA 0.653 5.108 4.470 -0.025 0.000 0.269 204 S C -1.117 173.526 174.600 0.072 0.000 1.161 204 S CA -1.179 57.080 58.200 0.098 0.000 0.817 204 S CB 0.899 64.158 63.200 0.100 0.000 1.131 204 S HN 0.805 nan 8.310 nan 0.000 0.467 205 I N 1.469 122.078 120.570 0.064 0.000 2.359 205 I HA 0.550 4.706 4.170 -0.025 0.000 0.294 205 I C 0.777 176.905 176.117 0.018 0.000 0.987 205 I CA -0.655 60.654 61.300 0.015 0.000 1.225 205 I CB 1.571 39.588 38.000 0.028 0.000 1.366 205 I HN 0.925 nan 8.210 nan 0.000 0.466 206 G N 7.045 115.853 108.800 0.012 0.000 2.348 206 G HA2 0.613 4.558 3.960 -0.025 0.000 0.312 206 G HA3 0.613 4.558 3.960 -0.025 0.000 0.312 206 G C -0.591 174.179 174.900 -0.217 0.000 1.126 206 G CA -0.368 44.720 45.100 -0.020 0.000 0.865 206 G HN 0.340 nan 8.290 nan 0.000 0.474 207 I N 2.134 122.417 120.570 -0.478 0.000 2.406 207 I HA 0.338 4.494 4.170 -0.025 0.000 0.290 207 I C -0.307 175.612 176.117 -0.329 0.000 0.999 207 I CA -0.983 60.124 61.300 -0.321 0.000 1.124 207 I CB 1.410 39.242 38.000 -0.280 0.000 1.289 207 I HN 0.045 nan 8.210 nan 0.000 0.441 208 V N 5.039 124.902 119.914 -0.085 0.000 2.495 208 V HA 0.294 4.399 4.120 -0.025 0.000 0.298 208 V C -0.221 175.939 176.094 0.110 0.000 1.031 208 V CA -0.657 61.646 62.300 0.004 0.000 0.871 208 V CB 2.241 34.081 31.823 0.029 0.000 0.988 208 V HN 0.643 nan 8.190 nan 0.000 0.432 209 D N 3.926 124.398 120.400 0.120 0.000 2.347 209 D HA 0.227 4.853 4.640 -0.025 0.000 0.235 209 D C 0.843 177.086 176.300 -0.095 0.000 1.149 209 D CA -0.065 53.969 54.000 0.057 0.000 0.850 209 D CB 1.975 42.864 40.800 0.149 0.000 1.061 209 D HN 0.220 nan 8.370 nan 0.000 0.487 210 V N 4.578 124.362 119.914 -0.217 0.000 2.261 210 V HA -0.238 3.867 4.120 -0.025 0.000 0.246 210 V C 2.514 178.537 176.094 -0.119 0.000 1.047 210 V CA 2.166 64.356 62.300 -0.183 0.000 1.015 210 V CB -0.810 30.882 31.823 -0.218 0.000 0.642 210 V HN 0.714 nan 8.190 nan 0.000 0.446 211 A N -0.336 122.397 122.820 -0.146 0.000 1.908 211 A HA -0.278 4.028 4.320 -0.025 0.000 0.218 211 A C 2.295 179.845 177.584 -0.056 0.000 1.181 211 A CA 2.186 54.168 52.037 -0.092 0.000 0.627 211 A CB -0.492 18.445 19.000 -0.105 0.000 0.818 211 A HN 0.548 nan 8.150 nan 0.000 0.445 212 K N -1.780 118.591 120.400 -0.048 0.000 2.211 212 K HA 0.056 4.361 4.320 -0.025 0.000 0.203 212 K C 1.146 177.744 176.600 -0.003 0.000 1.050 212 K CA 0.587 56.867 56.287 -0.012 0.000 0.945 212 K CB -0.318 32.191 32.500 0.014 0.000 0.732 212 K HN 0.751 nan 8.250 nan 0.000 0.451 213 G N 2.500 111.294 108.800 -0.011 0.000 2.273 213 G HA2 -0.216 3.729 3.960 -0.025 0.000 0.280 213 G HA3 -0.216 3.729 3.960 -0.025 0.000 0.280 213 G C -0.672 174.251 174.900 0.039 0.000 1.047 213 G CA 0.441 45.544 45.100 0.005 0.000 0.869 213 G HN 0.295 nan 8.290 nan 0.000 0.502 214 D N -1.545 118.887 120.400 0.054 0.000 2.645 214 D HA 0.349 4.974 4.640 -0.025 0.000 0.228 214 D C -0.436 175.946 176.300 0.136 0.000 1.148 214 D CA -0.666 53.392 54.000 0.098 0.000 0.860 214 D CB 1.304 42.156 40.800 0.087 0.000 1.548 214 D HN 0.071 nan 8.370 nan 0.000 0.460 215 Y N 1.489 121.813 120.300 0.041 0.000 2.569 215 Y HA 0.122 4.657 4.550 -0.025 0.000 0.332 215 Y C 1.248 177.176 175.900 0.045 0.000 1.120 215 Y CA 0.473 58.599 58.100 0.044 0.000 1.416 215 Y CB 0.507 38.989 38.460 0.037 0.000 1.210 215 Y HN 0.155 nan 8.280 nan 0.000 0.528 216 V N 1.207 121.014 119.914 -0.179 0.000 3.477 216 V HA 0.445 4.550 4.120 -0.025 0.000 0.297 216 V C -0.567 175.437 176.094 -0.149 0.000 1.433 216 V CA 0.414 62.665 62.300 -0.081 0.000 1.052 216 V CB 0.335 32.154 31.823 -0.007 0.000 0.895 216 V HN 0.677 nan 8.190 nan 0.000 0.438 217 E N -0.176 119.814 120.200 -0.351 0.000 2.478 217 E HA 0.310 4.645 4.350 -0.025 0.000 0.293 217 E C -2.205 174.234 176.600 -0.269 0.000 1.011 217 E CA -0.220 56.043 56.400 -0.229 0.000 0.834 217 E CB 1.468 31.052 29.700 -0.192 0.000 1.226 217 E HN 0.237 nan 8.360 nan 0.000 0.419 218 D N 3.722 124.105 120.400 -0.029 0.000 2.453 218 D HA 0.277 4.903 4.640 -0.025 0.000 0.238 218 D C -0.630 175.696 176.300 0.043 0.000 1.088 218 D CA -0.412 53.633 54.000 0.075 0.000 0.854 218 D CB 1.503 42.413 40.800 0.182 0.000 1.076 218 D HN 0.265 nan 8.370 nan 0.000 0.533 219 V N 4.534 124.472 119.914 0.040 0.000 2.287 219 V HA -0.005 4.100 4.120 -0.025 0.000 0.246 219 V C 1.962 178.092 176.094 0.059 0.000 1.165 219 V CA 0.149 62.478 62.300 0.049 0.000 1.088 219 V CB -0.119 31.759 31.823 0.091 0.000 1.242 219 V HN 0.617 nan 8.190 nan 0.000 0.497 220 T N 0.611 115.193 114.554 0.048 0.000 2.995 220 T HA -0.080 4.255 4.350 -0.025 0.000 0.269 220 T C 1.949 176.672 174.700 0.038 0.000 1.091 220 T CA 0.944 63.073 62.100 0.049 0.000 1.128 220 T CB 0.013 68.907 68.868 0.043 0.000 0.891 220 T HN 0.610 nan 8.240 nan 0.000 0.492 221 A N 1.860 124.695 122.820 0.025 0.000 2.032 221 A HA 0.247 4.552 4.320 -0.025 0.000 0.221 221 A C 2.538 180.139 177.584 0.027 0.000 1.165 221 A CA 1.548 53.594 52.037 0.015 0.000 0.645 221 A CB -1.185 17.811 19.000 -0.007 0.000 0.807 221 A HN 0.804 nan 8.150 nan 0.000 0.453 222 A N -0.687 122.163 122.820 0.050 0.000 2.261 222 A HA 0.561 4.866 4.320 -0.025 0.000 0.208 222 A C 1.145 178.778 177.584 0.082 0.000 1.223 222 A CA 0.548 52.628 52.037 0.071 0.000 0.833 222 A CB -1.074 17.986 19.000 0.100 0.000 0.830 222 A HN 1.007 nan 8.150 nan 0.000 0.483 223 A N -1.066 121.794 122.820 0.066 0.000 2.511 223 A HA 0.448 4.753 4.320 -0.025 0.000 0.242 223 A C 1.640 179.262 177.584 0.063 0.000 1.069 223 A CA 0.555 52.634 52.037 0.071 0.000 0.763 223 A CB -0.504 18.527 19.000 0.051 0.000 1.001 223 A HN 1.932 nan 8.150 nan 0.000 0.498 224 G N 0.493 109.338 108.800 0.075 0.000 2.184 224 G HA2 -0.260 3.685 3.960 -0.025 0.000 0.264 224 G HA3 -0.260 3.685 3.960 -0.025 0.000 0.264 224 G C 0.341 175.289 174.900 0.080 0.000 0.975 224 G CA 0.396 45.529 45.100 0.055 0.000 0.642 224 G HN 1.174 nan 8.290 nan 0.000 0.536 225 c N -0.643 118.037 118.600 0.133 0.000 2.505 225 c HA 0.905 5.460 4.570 -0.025 0.000 0.358 225 c C 0.178 174.472 174.090 0.339 0.000 1.226 225 c CA -0.896 55.536 56.329 0.173 0.000 1.900 225 c CB 1.594 44.177 42.510 0.122 0.000 2.306 225 c HN 0.486 nan 8.230 nan 0.000 0.512 226 W N 1.221 122.531 121.300 0.017 0.000 3.259 226 W HA 0.489 5.133 4.660 -0.026 0.000 0.331 226 W C -0.455 176.078 176.519 0.023 0.000 1.144 226 W CA 0.174 57.528 57.345 0.014 0.000 1.227 226 W CB 1.784 31.238 29.460 -0.010 0.000 1.371 226 W HN 1.199 nan 8.180 nan 0.000 0.491 227 S N 2.001 117.396 115.700 -0.509 0.000 3.661 227 S HA -0.167 4.288 4.470 -0.025 0.000 0.772 227 S C -1.950 172.565 174.600 -0.141 0.000 1.194 227 S CA -0.293 57.670 58.200 -0.395 0.000 1.148 227 S CB -1.046 62.022 63.200 -0.220 0.000 0.564 227 S HN 0.864 nan 8.310 nan 0.000 0.482 228 V N 2.278 122.124 119.914 -0.113 0.000 2.444 228 V HA 0.688 4.793 4.120 -0.025 0.000 0.294 228 V C -0.233 175.864 176.094 0.004 0.000 1.022 228 V CA -0.504 61.744 62.300 -0.086 0.000 0.850 228 V CB 1.356 33.006 31.823 -0.287 0.000 0.992 228 V HN 0.795 nan 8.190 nan 0.000 0.426 229 I N 7.614 128.236 120.570 0.088 0.000 2.390 229 I HA 0.446 4.601 4.170 -0.025 0.000 0.283 229 I C -2.497 173.654 176.117 0.057 0.000 1.016 229 I CA -1.889 59.463 61.300 0.087 0.000 1.151 229 I CB 1.854 39.947 38.000 0.155 0.000 1.293 229 I HN 0.420 nan 8.210 nan 0.000 0.458 230 P HA 0.193 nan 4.420 nan 0.000 0.275 230 P C -1.114 176.135 177.300 -0.085 0.000 1.228 230 P CA -0.558 62.561 63.100 0.032 0.000 0.786 230 P CB 0.499 32.215 31.700 0.026 0.000 0.927 231 Q N 3.568 123.282 119.800 -0.143 0.000 2.349 231 Q HA 0.185 4.511 4.340 -0.025 0.000 0.254 231 Q C -1.701 174.341 176.000 0.071 0.000 0.980 231 Q CA -1.609 54.050 55.803 -0.241 0.000 0.924 231 Q CB 0.697 29.216 28.738 -0.366 0.000 1.209 231 Q HN 0.349 nan 8.270 nan 0.000 0.445 232 P HA -0.156 nan 4.420 nan 0.000 0.228 232 P C 0.408 177.800 177.300 0.154 0.000 1.151 232 P CA 1.045 64.239 63.100 0.157 0.000 0.770 232 P CB 0.236 32.034 31.700 0.164 0.000 0.786 233 N N -1.235 117.598 118.700 0.221 0.000 2.280 233 N HA 0.024 4.749 4.740 -0.025 0.000 0.192 233 N C 0.242 175.824 175.510 0.120 0.000 1.109 233 N CA 0.134 53.278 53.050 0.157 0.000 0.855 233 N CB 0.128 38.711 38.487 0.161 0.000 0.974 233 N HN 0.067 nan 8.380 nan 0.000 0.482 234 R N 0.219 120.784 120.500 0.108 0.000 2.673 234 R HA 0.334 4.659 4.340 -0.025 0.000 0.281 234 R C -1.865 174.475 176.300 0.067 0.000 0.991 234 R CA -1.643 54.501 56.100 0.073 0.000 0.896 234 R CB 2.272 32.606 30.300 0.056 0.000 1.201 234 R HN -0.107 nan 8.270 nan 0.000 0.457 235 P HA -0.168 nan 4.420 nan 0.000 0.216 235 P C -0.149 177.216 177.300 0.107 0.000 1.150 235 P CA 1.474 64.621 63.100 0.077 0.000 0.837 235 P CB 0.269 32.013 31.700 0.074 0.000 0.786 236 R N -1.986 118.571 120.500 0.095 0.000 2.533 236 R HA 0.508 4.834 4.340 -0.025 0.000 0.268 236 R C -0.932 175.395 176.300 0.046 0.000 1.303 236 R CA -0.283 55.890 56.100 0.122 0.000 1.429 236 R CB -0.278 30.118 30.300 0.159 0.000 1.361 236 R HN -0.200 nan 8.270 nan 0.000 0.745 237 S N 1.389 117.108 115.700 0.032 0.000 2.542 237 S HA 0.843 5.298 4.470 -0.025 0.000 0.293 237 S C -0.922 173.675 174.600 -0.005 0.000 1.089 237 S CA -0.660 57.485 58.200 -0.092 0.000 0.961 237 S CB 1.360 64.491 63.200 -0.115 0.000 1.062 237 S HN 0.418 nan 8.310 nan 0.000 0.483 238 F N -0.712 119.160 119.950 -0.131 0.000 2.686 238 F HA 0.803 5.315 4.527 -0.026 0.000 0.311 238 F C -1.297 174.419 175.800 -0.140 0.000 1.128 238 F CA -1.346 56.564 58.000 -0.150 0.000 0.946 238 F CB 0.950 39.886 39.000 -0.106 0.000 1.336 238 F HN 0.408 nan 8.300 nan 0.000 0.457 239 M N 1.246 120.910 119.600 0.106 0.000 2.716 239 M HA 0.710 5.175 4.480 -0.025 0.000 0.307 239 M C -0.755 175.658 176.300 0.190 0.000 1.223 239 M CA -0.816 54.517 55.300 0.056 0.000 0.871 239 M CB 2.505 35.101 32.600 -0.006 0.000 1.739 239 M HN 0.846 nan 8.290 nan 0.000 0.475 240 T N 0.642 115.271 114.554 0.125 0.000 2.900 240 T HA 0.695 5.031 4.350 -0.025 0.000 0.303 240 T C -1.449 173.295 174.700 0.075 0.000 1.142 240 T CA -0.662 61.508 62.100 0.117 0.000 1.007 240 T CB 1.057 70.006 68.868 0.135 0.000 1.156 240 T HN 0.538 nan 8.240 nan 0.000 0.490 241 I N 3.148 123.763 120.570 0.074 0.000 2.342 241 I HA 0.382 4.537 4.170 -0.025 0.000 0.291 241 I C 0.261 176.435 176.117 0.095 0.000 1.010 241 I CA -0.585 60.750 61.300 0.058 0.000 1.308 241 I CB 0.698 38.708 38.000 0.016 0.000 1.400 241 I HN 0.564 nan 8.210 nan 0.000 0.488 242 c N 3.785 122.417 118.600 0.054 0.000 2.399 242 c HA 0.391 4.946 4.570 -0.025 0.000 0.348 242 c C 1.848 175.924 174.090 -0.022 0.000 1.183 242 c CA -0.551 55.793 56.329 0.024 0.000 2.023 242 c CB 1.260 43.766 42.510 -0.006 0.000 2.361 242 c HN 1.005 nan 8.230 nan 0.000 0.521 243 G N 0.771 109.555 108.800 -0.027 0.000 2.586 243 G HA2 -0.154 3.792 3.960 -0.025 0.000 0.215 243 G HA3 -0.154 3.792 3.960 -0.025 0.000 0.215 243 G C 0.751 175.569 174.900 -0.137 0.000 1.128 243 G CA 1.144 46.205 45.100 -0.066 0.000 0.774 243 G HN 0.934 nan 8.290 nan 0.000 0.543 244 D N -1.405 118.898 120.400 -0.162 0.000 2.349 244 D HA 0.218 4.843 4.640 -0.025 0.000 0.214 244 D C 1.633 177.721 176.300 -0.354 0.000 1.063 244 D CA 0.335 54.212 54.000 -0.205 0.000 0.847 244 D CB -0.402 40.314 40.800 -0.139 0.000 0.933 244 D HN 0.368 nan 8.370 nan 0.000 0.513 245 G N -0.884 107.587 108.800 -0.549 0.000 2.176 245 G HA2 -0.124 3.822 3.960 -0.025 0.000 0.253 245 G HA3 -0.124 3.822 3.960 -0.025 0.000 0.253 245 G C 0.551 175.031 174.900 -0.700 0.000 0.979 245 G CA 0.001 44.400 45.100 -1.168 0.000 0.641 245 G HN 0.822 nan 8.290 nan 0.000 0.530 246 G N -0.999 107.614 108.800 -0.311 0.000 2.601 246 G HA2 0.745 4.690 3.960 -0.025 0.000 0.317 246 G HA3 0.745 4.690 3.960 -0.025 0.000 0.317 246 G C -0.325 174.546 174.900 -0.048 0.000 1.246 246 G CA -1.058 43.962 45.100 -0.134 0.000 1.012 246 G HN 0.575 nan 8.290 nan 0.000 0.494 247 L N -0.092 121.126 121.223 -0.009 0.000 2.334 247 L HA 0.529 4.854 4.340 -0.025 0.000 0.276 247 L C -0.886 175.984 176.870 0.000 0.000 1.014 247 L CA -0.893 53.954 54.840 0.012 0.000 0.815 247 L CB 1.946 44.032 42.059 0.045 0.000 1.268 247 L HN 0.341 nan 8.230 nan 0.000 0.428 248 L N 1.834 123.056 121.223 -0.001 0.000 2.313 248 L HA 0.508 4.833 4.340 -0.025 0.000 0.283 248 L C -0.305 176.527 176.870 -0.064 0.000 1.013 248 L CA 0.317 55.141 54.840 -0.027 0.000 0.816 248 L CB 1.807 43.857 42.059 -0.016 0.000 1.236 248 L HN 0.468 nan 8.230 nan 0.000 0.419 249 T N 6.441 120.932 114.554 -0.105 0.000 2.767 249 T HA 0.584 4.920 4.350 -0.025 0.000 0.284 249 T C -0.303 174.223 174.700 -0.289 0.000 0.973 249 T CA -0.228 61.757 62.100 -0.192 0.000 0.996 249 T CB 0.713 69.503 68.868 -0.130 0.000 0.927 249 T HN 0.325 nan 8.240 nan 0.000 0.456 250 I N 4.263 124.505 120.570 -0.548 0.000 2.406 250 I HA 0.368 4.524 4.170 -0.025 0.000 0.290 250 I C -0.189 175.559 176.117 -0.614 0.000 0.999 250 I CA -0.898 60.021 61.300 -0.635 0.000 1.124 250 I CB 1.549 38.978 38.000 -0.950 0.000 1.289 250 I HN 0.545 nan 8.210 nan 0.000 0.441 251 N N 7.473 125.964 118.700 -0.349 0.000 2.417 251 N HA 0.511 5.237 4.740 -0.025 0.000 0.274 251 N C -0.608 174.779 175.510 -0.205 0.000 0.987 251 N CA -0.529 52.375 53.050 -0.243 0.000 0.912 251 N CB 2.708 41.105 38.487 -0.149 0.000 1.177 251 N HN 0.430 nan 8.380 nan 0.000 0.490 252 L N 0.833 121.943 121.223 -0.189 0.000 2.357 252 L HA 0.475 4.800 4.340 -0.025 0.000 0.273 252 L C 1.566 178.344 176.870 -0.152 0.000 1.080 252 L CA -0.763 53.949 54.840 -0.213 0.000 0.803 252 L CB 0.900 42.746 42.059 -0.355 0.000 1.174 252 L HN 0.480 nan 8.230 nan 0.000 0.443 253 G N 0.425 109.141 108.800 -0.141 0.000 2.653 253 G HA2 0.078 4.023 3.960 -0.025 0.000 0.265 253 G HA3 0.078 4.023 3.960 -0.025 0.000 0.265 253 G C 0.454 175.336 174.900 -0.031 0.000 1.237 253 G CA -0.346 44.712 45.100 -0.069 0.000 0.946 253 G HN 0.814 nan 8.290 nan 0.000 0.522 254 E N -0.253 119.979 120.200 0.054 0.000 2.418 254 E HA -0.097 4.239 4.350 -0.025 0.000 0.197 254 E C 1.077 177.827 176.600 0.250 0.000 1.026 254 E CA 0.908 57.407 56.400 0.166 0.000 0.862 254 E CB 0.206 29.971 29.700 0.109 0.000 0.799 254 E HN 0.610 nan 8.360 nan 0.000 0.518 255 D N -1.014 119.459 120.400 0.122 0.000 2.340 255 D HA 0.047 4.672 4.640 -0.025 0.000 0.217 255 D C 1.222 177.550 176.300 0.046 0.000 1.081 255 D CA 0.515 54.590 54.000 0.124 0.000 0.842 255 D CB 0.218 41.047 40.800 0.049 0.000 0.934 255 D HN 0.116 nan 8.370 nan 0.000 0.511 256 G N 0.477 109.124 108.800 -0.255 0.000 2.155 256 G HA2 -0.310 3.635 3.960 -0.025 0.000 0.257 256 G HA3 -0.310 3.635 3.960 -0.025 0.000 0.257 256 G C 0.140 174.806 174.900 -0.390 0.000 0.983 256 G CA 0.288 44.921 45.100 -0.778 0.000 0.676 256 G HN 0.447 nan 8.290 nan 0.000 0.528 257 K N 0.100 120.369 120.400 -0.219 0.000 2.098 257 K HA 0.536 4.841 4.320 -0.025 0.000 0.261 257 K C 0.719 177.230 176.600 -0.148 0.000 0.987 257 K CA -0.834 55.365 56.287 -0.147 0.000 0.916 257 K CB 2.060 34.510 32.500 -0.083 0.000 1.039 257 K HN 0.026 nan 8.250 nan 0.000 0.455 258 V N 2.468 122.311 119.914 -0.118 0.000 2.509 258 V HA -0.095 4.010 4.120 -0.025 0.000 0.297 258 V C 1.151 177.186 176.094 -0.098 0.000 1.014 258 V CA 0.619 62.848 62.300 -0.118 0.000 1.127 258 V CB 0.418 32.184 31.823 -0.096 0.000 0.925 258 V HN 1.009 nan 8.190 nan 0.000 0.480 259 A N 4.360 127.117 122.820 -0.106 0.000 1.942 259 A HA 0.395 4.700 4.320 -0.025 0.000 0.209 259 A C 1.002 178.543 177.584 -0.072 0.000 1.214 259 A CA 0.854 52.845 52.037 -0.077 0.000 0.686 259 A CB 0.185 19.142 19.000 -0.071 0.000 0.871 259 A HN 1.020 nan 8.150 nan 0.000 0.460 260 S N -1.243 114.402 115.700 -0.092 0.000 2.596 260 S HA 0.602 5.058 4.470 -0.025 0.000 0.270 260 S C -1.090 173.443 174.600 -0.111 0.000 1.155 260 S CA -0.452 57.698 58.200 -0.083 0.000 0.827 260 S CB 1.189 64.349 63.200 -0.067 0.000 1.130 260 S HN 0.789 nan 8.310 nan 0.000 0.467 261 Q N -0.293 119.451 119.800 -0.094 0.000 2.462 261 Q HA 0.812 5.138 4.340 -0.025 0.000 0.285 261 Q C -1.541 174.414 176.000 -0.075 0.000 1.035 261 Q CA -1.008 54.730 55.803 -0.107 0.000 0.799 261 Q CB 1.931 30.608 28.738 -0.102 0.000 1.452 261 Q HN 1.192 nan 8.270 nan 0.000 0.404 262 S N 0.314 115.969 115.700 -0.074 0.000 2.550 262 S HA 0.688 5.143 4.470 -0.025 0.000 0.270 262 S C -1.356 173.220 174.600 -0.041 0.000 1.145 262 S CA -1.001 57.172 58.200 -0.046 0.000 0.852 262 S CB 2.328 65.508 63.200 -0.033 0.000 1.119 262 S HN 0.782 nan 8.310 nan 0.000 0.465 263 R N 1.187 121.671 120.500 -0.027 0.000 2.494 263 R HA 0.631 4.956 4.340 -0.025 0.000 0.305 263 R C 0.275 176.569 176.300 -0.010 0.000 0.959 263 R CA -0.333 55.754 56.100 -0.022 0.000 0.864 263 R CB 1.821 32.105 30.300 -0.026 0.000 1.159 263 R HN 0.991 nan 8.270 nan 0.000 0.446 264 S N 2.768 118.466 115.700 -0.002 0.000 2.641 264 S HA 0.273 4.729 4.470 -0.025 0.000 0.261 264 S C -0.064 174.535 174.600 -0.002 0.000 1.257 264 S CA -0.587 57.621 58.200 0.013 0.000 0.983 264 S CB 0.881 64.103 63.200 0.038 0.000 0.990 264 S HN 0.555 nan 8.310 nan 0.000 0.572 265 K N 0.447 120.852 120.400 0.009 0.000 2.180 265 K HA 0.134 4.440 4.320 -0.025 0.000 0.251 265 K C 0.299 176.885 176.600 -0.024 0.000 1.014 265 K CA -0.375 55.909 56.287 -0.004 0.000 0.913 265 K CB 0.210 32.718 32.500 0.014 0.000 1.008 265 K HN 0.634 nan 8.250 nan 0.000 0.490 266 Q N 2.125 121.891 119.800 -0.057 0.000 2.269 266 Q HA -0.138 4.187 4.340 -0.025 0.000 0.300 266 Q C 0.549 176.510 176.000 -0.066 0.000 1.070 266 Q CA 0.384 56.116 55.803 -0.118 0.000 0.957 266 Q CB 0.537 29.190 28.738 -0.142 0.000 1.131 266 Q HN 0.579 nan 8.270 nan 0.000 0.377 267 M N 5.268 124.813 119.600 -0.092 0.000 2.412 267 M HA 0.127 4.593 4.480 -0.025 0.000 0.263 267 M C -0.546 175.760 176.300 0.010 0.000 1.122 267 M CA 0.770 56.108 55.300 0.062 0.000 1.179 267 M CB 0.554 33.253 32.600 0.166 0.000 1.335 267 M HN 0.568 nan 8.290 nan 0.000 0.465 268 F N -1.664 118.092 119.950 -0.323 0.000 2.613 268 F HA 0.623 5.132 4.527 -0.029 0.000 0.314 268 F C -0.594 175.047 175.800 -0.265 0.000 1.075 268 F CA -1.353 56.324 58.000 -0.539 0.000 0.945 268 F CB 1.007 39.413 39.000 -0.990 0.000 1.310 268 F HN -0.263 nan 8.300 nan 0.000 0.467 269 S N 1.638 117.267 115.700 -0.119 0.000 2.448 269 S HA 0.292 4.747 4.470 -0.025 0.000 0.279 269 S C 0.843 175.414 174.600 -0.048 0.000 1.195 269 S CA -0.582 57.540 58.200 -0.130 0.000 1.051 269 S CB 0.700 63.891 63.200 -0.015 0.000 0.948 269 S HN 0.630 nan 8.310 nan 0.000 0.493 270 V N 5.731 125.516 119.914 -0.215 0.000 2.287 270 V HA -0.174 3.931 4.120 -0.025 0.000 0.248 270 V C 2.994 179.054 176.094 -0.057 0.000 1.053 270 V CA 2.574 64.833 62.300 -0.069 0.000 1.027 270 V CB -1.408 30.318 31.823 -0.162 0.000 0.646 270 V HN 0.933 nan 8.190 nan 0.000 0.447 271 K N -0.426 119.932 120.400 -0.069 0.000 2.062 271 K HA -0.180 4.125 4.320 -0.025 0.000 0.205 271 K C 1.768 178.362 176.600 -0.011 0.000 1.051 271 K CA 1.760 58.015 56.287 -0.054 0.000 0.941 271 K CB -0.612 31.858 32.500 -0.051 0.000 0.719 271 K HN 0.616 nan 8.250 nan 0.000 0.440 272 D N -0.464 119.945 120.400 0.016 0.000 2.301 272 D HA 0.039 4.664 4.640 -0.025 0.000 0.206 272 D C -0.205 176.199 176.300 0.173 0.000 0.979 272 D CA 0.676 54.707 54.000 0.053 0.000 0.874 272 D CB 0.545 41.355 40.800 0.017 0.000 0.968 272 D HN 0.423 nan 8.370 nan 0.000 0.510 273 D N 0.164 120.674 120.400 0.183 0.000 2.846 273 D HA 0.185 4.810 4.640 -0.025 0.000 0.279 273 D C -2.768 173.589 176.300 0.094 0.000 1.222 273 D CA -1.762 52.406 54.000 0.279 0.000 0.769 273 D CB 1.167 42.173 40.800 0.344 0.000 1.299 273 D HN -0.130 nan 8.370 nan 0.000 0.537 274 P HA 0.246 nan 4.420 nan 0.000 0.271 274 P C 0.250 177.261 177.300 -0.481 0.000 1.216 274 P CA -0.363 62.510 63.100 -0.378 0.000 0.776 274 P CB 0.640 31.856 31.700 -0.806 0.000 0.881 275 I N -1.002 119.123 120.570 -0.742 0.000 2.577 275 I HA 0.465 4.620 4.170 -0.025 0.000 0.300 275 I C -0.178 175.792 176.117 -0.245 0.000 0.990 275 I CA -0.978 60.033 61.300 -0.482 0.000 1.283 275 I CB 0.415 37.942 38.000 -0.788 0.000 1.411 275 I HN 0.016 nan 8.210 nan 0.000 0.515 276 F N 3.928 123.896 119.950 0.030 0.000 2.518 276 F HA 0.189 4.700 4.527 -0.028 0.000 0.359 276 F C 1.567 177.426 175.800 0.098 0.000 1.118 276 F CA -0.232 57.827 58.000 0.099 0.000 1.287 276 F CB 0.759 39.835 39.000 0.127 0.000 1.132 276 F HN 0.546 nan 8.300 nan 0.000 0.587 277 I N 0.561 121.280 120.570 0.249 0.000 2.676 277 I HA 0.081 4.236 4.170 -0.025 0.000 0.259 277 I C 1.122 177.468 176.117 0.381 0.000 1.194 277 I CA 0.318 61.747 61.300 0.215 0.000 1.473 277 I CB -0.677 37.382 38.000 0.099 0.000 1.096 277 I HN 0.439 nan 8.210 nan 0.000 0.443 278 A N 4.160 127.214 122.820 0.390 0.000 2.491 278 A HA 0.409 4.714 4.320 -0.025 0.000 0.261 278 A C -2.279 175.441 177.584 0.226 0.000 1.101 278 A CA -1.051 51.179 52.037 0.322 0.000 0.772 278 A CB -0.692 18.487 19.000 0.299 0.000 1.043 278 A HN 0.268 nan 8.150 nan 0.000 0.501 279 P HA 0.407 nan 4.420 nan 0.000 0.288 279 P C -0.661 176.556 177.300 -0.139 0.000 1.267 279 P CA -0.300 62.638 63.100 -0.270 0.000 0.815 279 P CB 1.617 33.197 31.700 -0.200 0.000 0.989 280 A N 4.146 126.860 122.820 -0.177 0.000 2.391 280 A HA 0.386 4.692 4.320 -0.025 0.000 0.316 280 A C -0.409 177.177 177.584 0.003 0.000 1.381 280 A CA -0.451 51.577 52.037 -0.015 0.000 0.998 280 A CB -0.667 18.368 19.000 0.059 0.000 1.147 280 A HN 0.533 nan 8.150 nan 0.000 0.545 281 L N 2.765 124.004 121.223 0.026 0.000 2.272 281 L HA 0.481 4.806 4.340 -0.025 0.000 0.289 281 L C -0.308 176.610 176.870 0.080 0.000 1.032 281 L CA -0.042 54.829 54.840 0.050 0.000 0.810 281 L CB 1.029 43.130 42.059 0.070 0.000 1.205 281 L HN 0.675 nan 8.230 nan 0.000 0.422 282 D N 2.276 122.719 120.400 0.071 0.000 2.478 282 D HA 0.151 4.776 4.640 -0.025 0.000 0.263 282 D C 0.800 177.134 176.300 0.056 0.000 1.153 282 D CA -0.360 53.664 54.000 0.040 0.000 1.038 282 D CB 1.538 42.336 40.800 -0.005 0.000 1.120 282 D HN 0.586 nan 8.370 nan 0.000 0.564 283 K N -0.218 120.188 120.400 0.011 0.000 2.113 283 K HA -0.190 4.115 4.320 -0.025 0.000 0.208 283 K C 0.425 177.026 176.600 0.002 0.000 1.047 283 K CA 2.130 58.435 56.287 0.030 0.000 0.928 283 K CB 0.122 32.618 32.500 -0.007 0.000 0.716 283 K HN 0.446 nan 8.250 nan 0.000 0.446 284 D N -1.022 119.197 120.400 -0.302 0.000 2.530 284 D HA 0.053 4.678 4.640 -0.025 0.000 0.253 284 D C -0.805 174.599 176.300 -1.494 0.000 1.338 284 D CA -0.395 53.121 54.000 -0.806 0.000 0.806 284 D CB 0.165 40.746 40.800 -0.366 0.000 1.160 284 D HN 0.325 nan 8.370 nan 0.000 0.514 285 K N -0.481 119.302 120.400 -1.029 0.000 2.551 285 K HA 0.806 5.111 4.320 -0.025 0.000 0.269 285 K C -1.562 174.911 176.600 -0.211 0.000 0.949 285 K CA -1.176 54.713 56.287 -0.663 0.000 0.849 285 K CB 2.300 34.554 32.500 -0.410 0.000 1.411 285 K HN -0.020 nan 8.250 nan 0.000 0.432 286 A N 1.993 124.775 122.820 -0.063 0.000 2.343 286 A HA 0.530 4.835 4.320 -0.025 0.000 0.316 286 A C -1.154 176.140 177.584 -0.483 0.000 1.104 286 A CA -0.792 51.131 52.037 -0.191 0.000 0.768 286 A CB 0.611 19.607 19.000 -0.007 0.000 1.213 286 A HN 0.715 nan 8.150 nan 0.000 0.456 287 H N 1.028 119.945 119.070 -0.255 0.000 2.463 287 H HA 0.586 5.126 4.556 -0.026 0.000 0.332 287 H C -1.458 173.589 175.328 -0.468 0.000 1.127 287 H CA -0.015 55.928 56.048 -0.175 0.000 1.238 287 H CB 1.312 31.067 29.762 -0.012 0.000 1.478 287 H HN 0.544 nan 8.280 nan 0.000 0.499 288 F N 0.801 120.882 119.950 0.218 0.000 2.556 288 F HA 0.260 4.769 4.527 -0.030 0.000 0.314 288 F C 0.279 176.155 175.800 0.127 0.000 1.106 288 F CA -1.107 56.983 58.000 0.150 0.000 0.911 288 F CB 1.834 40.897 39.000 0.104 0.000 1.190 288 F HN 0.271 nan 8.300 nan 0.000 0.448 289 V N 0.117 120.193 119.914 0.270 0.000 2.837 289 V HA 0.881 4.987 4.120 -0.025 0.000 0.310 289 V C -0.134 176.183 176.094 0.372 0.000 1.059 289 V CA -0.559 61.858 62.300 0.196 0.000 1.004 289 V CB 1.456 33.295 31.823 0.027 0.000 1.045 289 V HN 0.832 nan 8.190 nan 0.000 0.465 290 S N 1.935 117.831 115.700 0.328 0.000 2.664 290 S HA 0.495 4.950 4.470 -0.025 0.000 0.304 290 S C 0.536 175.343 174.600 0.345 0.000 1.099 290 S CA -0.588 57.806 58.200 0.324 0.000 1.003 290 S CB 1.085 64.484 63.200 0.332 0.000 1.092 290 S HN 0.723 nan 8.310 nan 0.000 0.525 291 Y N -0.245 119.940 120.300 -0.191 0.000 2.241 291 Y HA -0.199 4.335 4.550 -0.027 0.000 0.286 291 Y C 0.960 176.612 175.900 -0.415 0.000 1.166 291 Y CA 1.497 59.339 58.100 -0.431 0.000 1.203 291 Y CB -0.258 37.673 38.460 -0.881 0.000 0.977 291 Y HN 0.728 nan 8.280 nan 0.000 0.529 292 Y N -1.103 119.322 120.300 0.209 0.000 2.607 292 Y HA 0.356 4.889 4.550 -0.028 0.000 0.266 292 Y C 1.397 177.350 175.900 0.089 0.000 1.178 292 Y CA 0.062 58.234 58.100 0.120 0.000 1.226 292 Y CB 0.602 39.123 38.460 0.102 0.000 1.144 292 Y HN 0.096 nan 8.280 nan 0.000 0.528 293 G N 0.416 109.319 108.800 0.172 0.000 2.137 293 G HA2 -0.271 3.675 3.960 -0.025 0.000 0.237 293 G HA3 -0.271 3.675 3.960 -0.025 0.000 0.237 293 G C -0.122 174.797 174.900 0.032 0.000 1.002 293 G CA -0.271 44.876 45.100 0.080 0.000 0.702 293 G HN 0.309 nan 8.290 nan 0.000 0.515 294 N N -0.837 117.897 118.700 0.057 0.000 2.458 294 N HA 0.644 5.370 4.740 -0.025 0.000 0.271 294 N C -0.004 175.340 175.510 -0.276 0.000 1.210 294 N CA -0.119 52.865 53.050 -0.111 0.000 0.978 294 N CB 1.779 40.243 38.487 -0.039 0.000 1.206 294 N HN 0.154 nan 8.380 nan 0.000 0.536 295 V N 1.540 121.058 119.914 -0.661 0.000 2.531 295 V HA 0.409 4.515 4.120 -0.025 0.000 0.301 295 V C -1.177 174.548 176.094 -0.615 0.000 1.034 295 V CA -0.673 61.193 62.300 -0.723 0.000 0.865 295 V CB 0.846 31.719 31.823 -1.583 0.000 0.995 295 V HN 0.495 nan 8.190 nan 0.000 0.424 296 Y N 1.277 121.599 120.300 0.037 0.000 2.485 296 Y HA 0.722 5.273 4.550 0.001 0.000 0.345 296 Y C 0.500 176.606 175.900 0.343 0.000 0.998 296 Y CA -0.524 57.702 58.100 0.210 0.000 1.059 296 Y CB 2.578 41.172 38.460 0.224 0.000 1.234 296 Y HN 0.583 nan 8.280 nan 0.000 0.461 297 S N 1.150 117.140 115.700 0.484 0.000 2.536 297 S HA 0.849 5.304 4.470 -0.025 0.000 0.287 297 S C -1.210 173.582 174.600 0.321 0.000 1.101 297 S CA -0.882 57.534 58.200 0.361 0.000 0.950 297 S CB 1.716 65.111 63.200 0.324 0.000 1.056 297 S HN 0.706 nan 8.310 nan 0.000 0.481 298 A N 2.114 125.099 122.820 0.274 0.000 2.332 298 A HA 0.603 4.908 4.320 -0.025 0.000 0.300 298 A C -1.069 176.626 177.584 0.186 0.000 1.153 298 A CA -0.620 51.591 52.037 0.290 0.000 0.764 298 A CB 0.618 19.881 19.000 0.439 0.000 1.174 298 A HN 0.704 nan 8.150 nan 0.000 0.467 299 D N 2.968 123.432 120.400 0.106 0.000 2.280 299 D HA 0.439 5.064 4.640 -0.025 0.000 0.236 299 D C -0.710 175.603 176.300 0.023 0.000 1.082 299 D CA -0.256 53.707 54.000 -0.062 0.000 0.834 299 D CB 0.609 41.385 40.800 -0.040 0.000 1.100 299 D HN 0.412 nan 8.370 nan 0.000 0.486 300 F N 1.615 121.581 119.950 0.027 0.000 2.881 300 F HA 0.231 4.745 4.527 -0.023 0.000 0.343 300 F C 1.467 177.277 175.800 0.016 0.000 1.233 300 F CA -0.761 57.254 58.000 0.024 0.000 1.262 300 F CB -0.271 38.746 39.000 0.028 0.000 0.980 300 F HN 0.151 nan 8.300 nan 0.000 0.506 301 S N -0.589 115.046 115.700 -0.108 0.000 2.423 301 S HA 0.202 4.657 4.470 -0.025 0.000 0.231 301 S C 1.158 175.774 174.600 0.027 0.000 1.014 301 S CA 0.518 58.684 58.200 -0.055 0.000 0.965 301 S CB -0.553 62.599 63.200 -0.080 0.000 0.785 301 S HN 0.564 nan 8.310 nan 0.000 0.495 302 G N 0.251 109.079 108.800 0.047 0.000 2.552 302 G HA2 0.461 4.406 3.960 -0.025 0.000 0.324 302 G HA3 0.461 4.406 3.960 -0.025 0.000 0.324 302 G C -0.335 174.609 174.900 0.074 0.000 1.217 302 G CA -0.472 44.659 45.100 0.051 0.000 0.989 302 G HN 0.043 nan 8.290 nan 0.000 0.490 303 D N -0.129 120.300 120.400 0.048 0.000 2.178 303 D HA 0.077 4.702 4.640 -0.025 0.000 0.201 303 D C 1.418 177.741 176.300 0.038 0.000 0.980 303 D CA 1.598 55.621 54.000 0.038 0.000 0.842 303 D CB 0.090 40.900 40.800 0.017 0.000 0.948 303 D HN 0.643 nan 8.370 nan 0.000 0.472 304 E N 0.861 121.086 120.200 0.042 0.000 2.175 304 E HA 0.458 4.794 4.350 -0.025 0.000 0.278 304 E C -0.332 176.311 176.600 0.072 0.000 0.969 304 E CA -0.647 55.779 56.400 0.043 0.000 0.796 304 E CB 1.405 31.122 29.700 0.029 0.000 1.104 304 E HN -0.083 nan 8.360 nan 0.000 0.395 305 V N 1.703 121.669 119.914 0.086 0.000 2.521 305 V HA 0.560 4.665 4.120 -0.025 0.000 0.286 305 V C 0.876 177.031 176.094 0.102 0.000 1.034 305 V CA 0.073 62.450 62.300 0.129 0.000 1.045 305 V CB 0.398 32.308 31.823 0.145 0.000 0.974 305 V HN 0.944 nan 8.190 nan 0.000 0.480 306 K N 4.549 125.013 120.400 0.106 0.000 2.213 306 K HA 0.721 5.026 4.320 -0.025 0.000 0.270 306 K C -0.593 176.079 176.600 0.121 0.000 1.002 306 K CA -0.368 55.974 56.287 0.091 0.000 0.868 306 K CB 1.562 34.102 32.500 0.067 0.000 1.093 306 K HN 1.030 nan 8.250 nan 0.000 0.454 307 V N -1.983 118.007 119.914 0.126 0.000 2.581 307 V HA 0.961 5.066 4.120 -0.025 0.000 0.303 307 V C -0.190 176.012 176.094 0.180 0.000 1.041 307 V CA -0.023 62.380 62.300 0.171 0.000 0.907 307 V CB 1.190 33.116 31.823 0.172 0.000 0.994 307 V HN 1.072 nan 8.190 nan 0.000 0.442 308 D N 0.611 121.153 120.400 0.236 0.000 2.579 308 D HA 0.919 5.545 4.640 -0.025 0.000 0.257 308 D C 0.117 176.594 176.300 0.294 0.000 1.176 308 D CA -0.132 54.006 54.000 0.230 0.000 0.914 308 D CB 1.522 42.439 40.800 0.194 0.000 1.431 308 D HN 2.345 nan 8.370 nan 0.000 0.454 309 G N -0.123 108.806 108.800 0.215 0.000 2.440 309 G HA2 0.413 4.358 3.960 -0.025 0.000 0.684 309 G HA3 0.413 4.358 3.960 -0.025 0.000 0.684 309 G C -3.202 171.718 174.900 0.034 0.000 1.309 309 G CA -0.126 45.002 45.100 0.048 0.000 0.931 309 G HN 0.897 nan 8.290 nan 0.000 0.612 310 P HA 0.666 nan 4.420 nan 0.000 0.287 310 P C -0.565 176.687 177.300 -0.080 0.000 1.279 310 P CA -0.731 62.042 63.100 -0.544 0.000 0.867 310 P CB 1.012 32.339 31.700 -0.622 0.000 1.127 311 W N -0.146 121.038 121.300 -0.193 0.000 2.706 311 W HA 0.591 5.245 4.660 -0.010 0.000 0.346 311 W C -1.004 175.482 176.519 -0.056 0.000 1.071 311 W CA -1.146 56.147 57.345 -0.087 0.000 1.206 311 W CB 0.815 30.242 29.460 -0.055 0.000 1.413 311 W HN 0.253 nan 8.180 nan 0.000 0.542 312 S N 1.512 117.360 115.700 0.248 0.000 2.513 312 S HA 0.264 4.719 4.470 -0.025 0.000 0.276 312 S C 1.128 175.845 174.600 0.194 0.000 1.254 312 S CA -0.608 57.663 58.200 0.118 0.000 1.053 312 S CB 0.748 64.034 63.200 0.142 0.000 0.958 312 S HN 0.522 nan 8.310 nan 0.000 0.491 313 L N 4.294 125.542 121.223 0.041 0.000 2.191 313 L HA 0.024 4.349 4.340 -0.025 0.000 0.212 313 L C 0.338 177.407 176.870 0.332 0.000 1.103 313 L CA 0.773 55.727 54.840 0.191 0.000 0.769 313 L CB -0.401 41.747 42.059 0.149 0.000 0.908 313 L HN 0.516 nan 8.230 nan 0.000 0.438 314 L N 1.250 122.640 121.223 0.277 0.000 2.276 314 L HA 0.243 4.568 4.340 -0.025 0.000 0.286 314 L C -0.013 176.942 176.870 0.141 0.000 1.061 314 L CA -0.737 54.265 54.840 0.271 0.000 0.807 314 L CB 0.429 42.649 42.059 0.268 0.000 1.177 314 L HN 0.182 nan 8.230 nan 0.000 0.429 315 N N 1.104 119.834 118.700 0.049 0.000 2.364 315 N HA 0.038 4.763 4.740 -0.025 0.000 0.264 315 N C 0.316 175.852 175.510 0.043 0.000 1.263 315 N CA -0.426 52.634 53.050 0.016 0.000 0.959 315 N CB 0.568 39.021 38.487 -0.057 0.000 1.204 315 N HN 0.400 nan 8.380 nan 0.000 0.550 316 D N -0.799 119.618 120.400 0.029 0.000 2.117 316 D HA -0.171 4.454 4.640 -0.025 0.000 0.197 316 D C 1.350 177.684 176.300 0.058 0.000 0.987 316 D CA 1.559 55.586 54.000 0.045 0.000 0.829 316 D CB -0.256 40.562 40.800 0.029 0.000 0.961 316 D HN 0.845 nan 8.370 nan 0.000 0.460 317 E N 0.513 120.736 120.200 0.037 0.000 2.274 317 E HA -0.112 4.224 4.350 -0.025 0.000 0.194 317 E C 1.025 177.693 176.600 0.112 0.000 0.996 317 E CA 0.760 57.193 56.400 0.055 0.000 0.840 317 E CB -0.076 29.636 29.700 0.019 0.000 0.772 317 E HN 0.197 nan 8.360 nan 0.000 0.491 318 D N 1.734 122.203 120.400 0.117 0.000 2.224 318 D HA -0.080 4.545 4.640 -0.025 0.000 0.205 318 D C 1.487 178.019 176.300 0.387 0.000 0.965 318 D CA 0.877 55.038 54.000 0.268 0.000 0.852 318 D CB -0.006 40.947 40.800 0.255 0.000 0.947 318 D HN 0.234 nan 8.370 nan 0.000 0.494 319 K N 0.674 121.216 120.400 0.237 0.000 2.288 319 K HA 0.067 4.372 4.320 -0.025 0.000 0.201 319 K C 2.025 178.724 176.600 0.166 0.000 1.048 319 K CA 0.635 57.040 56.287 0.197 0.000 0.956 319 K CB 0.155 32.735 32.500 0.134 0.000 0.746 319 K HN -0.004 nan 8.250 nan 0.000 0.461 320 A N 1.786 124.703 122.820 0.163 0.000 1.898 320 A HA -0.122 4.183 4.320 -0.025 0.000 0.216 320 A C 1.562 179.212 177.584 0.110 0.000 1.181 320 A CA 1.289 53.398 52.037 0.120 0.000 0.620 320 A CB -0.018 19.047 19.000 0.108 0.000 0.819 320 A HN 0.048 nan 8.150 nan 0.000 0.442 321 K N 0.210 120.709 120.400 0.164 0.000 2.458 321 K HA 0.064 4.369 4.320 -0.025 0.000 0.194 321 K C -0.293 176.252 176.600 -0.090 0.000 1.024 321 K CA -0.029 56.276 56.287 0.030 0.000 1.108 321 K CB -0.215 32.301 32.500 0.027 0.000 0.846 321 K HN 0.506 nan 8.250 nan 0.000 0.518 322 N N 0.734 119.460 118.700 0.043 0.000 2.727 322 N HA -0.172 4.553 4.740 -0.025 0.000 0.249 322 N C -1.040 174.441 175.510 -0.049 0.000 1.048 322 N CA 0.614 53.673 53.050 0.015 0.000 0.714 322 N CB -1.513 36.955 38.487 -0.031 0.000 0.959 322 N HN 0.312 nan 8.380 nan 0.000 0.544 323 W N 0.513 121.803 121.300 -0.016 0.000 2.347 323 W HA 0.241 4.887 4.660 -0.023 0.000 0.333 323 W C 1.216 177.583 176.519 -0.254 0.000 1.383 323 W CA -0.127 57.130 57.345 -0.147 0.000 1.283 323 W CB 0.450 29.885 29.460 -0.041 0.000 1.253 323 W HN 0.051 nan 8.180 nan 0.000 0.563 324 V N 2.129 121.892 119.914 -0.252 0.000 3.130 324 V HA 0.698 4.804 4.120 -0.025 0.000 0.310 324 V C -2.766 173.094 176.094 -0.389 0.000 1.158 324 V CA -3.583 58.550 62.300 -0.280 0.000 1.029 324 V CB 1.871 33.548 31.823 -0.244 0.000 1.057 324 V HN 0.207 nan 8.190 nan 0.000 0.436 325 P HA 0.601 nan 4.420 nan 0.000 0.275 325 P C -0.205 177.086 177.300 -0.015 0.000 1.228 325 P CA 0.306 63.291 63.100 -0.193 0.000 0.786 325 P CB 1.121 32.657 31.700 -0.273 0.000 0.927 326 G N -0.020 108.813 108.800 0.055 0.000 2.746 326 G HA2 0.680 4.625 3.960 -0.025 0.000 0.297 326 G HA3 0.680 4.625 3.960 -0.025 0.000 0.297 326 G C -0.858 174.039 174.900 -0.005 0.000 1.426 326 G CA -0.335 44.844 45.100 0.133 0.000 0.989 326 G HN 0.782 nan 8.290 nan 0.000 0.520 327 G N -0.402 108.352 108.800 -0.076 0.000 2.339 327 G HA2 0.340 4.285 3.960 -0.025 0.000 0.275 327 G HA3 0.340 4.285 3.960 -0.025 0.000 0.275 327 G C -0.638 174.138 174.900 -0.206 0.000 1.323 327 G CA -0.031 45.033 45.100 -0.060 0.000 0.927 327 G HN 0.623 nan 8.290 nan 0.000 0.486 328 Y N -0.065 120.326 120.300 0.152 0.000 3.052 328 Y HA 0.388 4.924 4.550 -0.023 0.000 0.176 328 Y C 1.580 177.611 175.900 0.218 0.000 0.916 328 Y CA 0.161 58.340 58.100 0.132 0.000 1.720 328 Y CB 0.294 38.650 38.460 -0.173 0.000 1.299 328 Y HN 0.297 nan 8.280 nan 0.000 0.428 329 N N 2.993 121.874 118.700 0.301 0.000 3.050 329 N HA 0.103 4.828 4.740 -0.025 0.000 0.289 329 N C 0.658 176.291 175.510 0.205 0.000 1.209 329 N CA 0.229 53.432 53.050 0.254 0.000 1.154 329 N CB 0.150 38.746 38.487 0.182 0.000 1.444 329 N HN 0.495 nan 8.380 nan 0.000 0.529 330 L N -0.827 120.476 121.223 0.133 0.000 2.567 330 L HA 0.272 4.597 4.340 -0.025 0.000 0.225 330 L C 0.444 177.146 176.870 -0.280 0.000 1.119 330 L CA 0.057 54.904 54.840 0.012 0.000 0.871 330 L CB 0.229 42.240 42.059 -0.079 0.000 1.036 330 L HN -0.054 nan 8.230 nan 0.000 0.459 331 V N -2.234 117.589 119.914 -0.153 0.000 3.074 331 V HA 1.044 5.149 4.120 -0.025 0.000 0.314 331 V C -0.109 175.947 176.094 -0.064 0.000 1.117 331 V CA 0.076 62.291 62.300 -0.141 0.000 1.014 331 V CB 1.259 33.035 31.823 -0.079 0.000 1.057 331 V HN 0.126 nan 8.190 nan 0.000 0.438 332 G N 0.823 109.625 108.800 0.004 0.000 2.720 332 G HA2 0.637 4.583 3.960 -0.025 0.000 0.295 332 G HA3 0.637 4.583 3.960 -0.025 0.000 0.295 332 G C -2.336 172.673 174.900 0.182 0.000 1.437 332 G CA -0.719 44.419 45.100 0.064 0.000 0.886 332 G HN 1.169 nan 8.290 nan 0.000 0.509 333 L N 1.213 122.531 121.223 0.159 0.000 2.356 333 L HA 0.545 4.870 4.340 -0.025 0.000 0.277 333 L C -0.354 176.641 176.870 0.207 0.000 0.996 333 L CA -0.871 54.091 54.840 0.204 0.000 0.822 333 L CB 1.773 43.923 42.059 0.152 0.000 1.256 333 L HN 0.720 nan 8.230 nan 0.000 0.413 334 H N 5.134 124.324 119.070 0.200 0.000 2.761 334 H HA 0.284 4.824 4.556 -0.026 0.000 0.284 334 H C 0.499 175.878 175.328 0.084 0.000 1.105 334 H CA -0.120 56.002 56.048 0.125 0.000 1.352 334 H CB 0.944 30.823 29.762 0.195 0.000 1.423 334 H HN 0.747 nan 8.280 nan 0.000 0.464 335 R N 3.030 123.366 120.500 -0.272 0.000 2.081 335 R HA -0.122 4.204 4.340 -0.025 0.000 0.235 335 R C 2.225 178.397 176.300 -0.212 0.000 1.131 335 R CA 1.443 57.438 56.100 -0.174 0.000 0.960 335 R CB -0.059 30.167 30.300 -0.124 0.000 0.856 335 R HN 0.636 nan 8.270 nan 0.000 0.436 336 A N 0.899 123.479 122.820 -0.400 0.000 1.933 336 A HA -0.180 4.126 4.320 -0.025 0.000 0.218 336 A C 2.163 179.702 177.584 -0.076 0.000 1.175 336 A CA 2.069 53.976 52.037 -0.216 0.000 0.628 336 A CB -0.365 18.518 19.000 -0.196 0.000 0.814 336 A HN 0.458 nan 8.150 nan 0.000 0.444 337 S N -2.757 112.944 115.700 0.002 0.000 2.503 337 S HA 0.392 4.847 4.470 -0.025 0.000 0.215 337 S C 1.474 176.122 174.600 0.080 0.000 1.003 337 S CA 1.131 59.417 58.200 0.144 0.000 0.910 337 S CB -0.046 63.356 63.200 0.337 0.000 0.790 337 S HN 1.935 nan 8.310 nan 0.000 0.514 338 G N 1.704 110.540 108.800 0.060 0.000 2.148 338 G HA2 -0.276 3.669 3.960 -0.025 0.000 0.254 338 G HA3 -0.276 3.669 3.960 -0.025 0.000 0.254 338 G C 0.053 174.970 174.900 0.028 0.000 0.981 338 G CA 0.015 45.136 45.100 0.035 0.000 0.670 338 G HN 0.579 nan 8.290 nan 0.000 0.528 339 R N -0.114 120.440 120.500 0.089 0.000 2.347 339 R HA 0.481 4.806 4.340 -0.025 0.000 0.304 339 R C 0.524 176.803 176.300 -0.035 0.000 1.072 339 R CA -0.074 56.011 56.100 -0.025 0.000 0.980 339 R CB 0.718 30.997 30.300 -0.033 0.000 0.986 339 R HN 0.422 nan 8.270 nan 0.000 0.448 340 M N 3.821 123.316 119.600 -0.175 0.000 2.268 340 M HA 0.297 4.762 4.480 -0.025 0.000 0.344 340 M C -1.497 174.600 176.300 -0.339 0.000 1.106 340 M CA -0.682 54.557 55.300 -0.102 0.000 1.010 340 M CB 0.927 33.499 32.600 -0.047 0.000 1.649 340 M HN 0.431 nan 8.290 nan 0.000 0.443 341 Y N 3.670 123.929 120.300 -0.069 0.000 2.330 341 Y HA 0.618 5.157 4.550 -0.019 0.000 0.336 341 Y C -0.390 175.379 175.900 -0.217 0.000 1.036 341 Y CA -0.710 57.308 58.100 -0.135 0.000 1.125 341 Y CB 1.435 39.786 38.460 -0.181 0.000 1.194 341 Y HN 0.387 nan 8.280 nan 0.000 0.469 342 V N 3.791 123.630 119.914 -0.126 0.000 2.686 342 V HA 0.352 4.457 4.120 -0.025 0.000 0.306 342 V C -0.756 175.221 176.094 -0.195 0.000 1.065 342 V CA -1.540 60.631 62.300 -0.214 0.000 0.894 342 V CB 1.700 33.432 31.823 -0.152 0.000 1.004 342 V HN 0.572 nan 8.190 nan 0.000 0.424 343 F N 4.934 124.822 119.950 -0.103 0.000 2.467 343 F HA 0.555 5.068 4.527 -0.023 0.000 0.362 343 F C 0.515 176.224 175.800 -0.152 0.000 1.090 343 F CA -0.105 57.841 58.000 -0.090 0.000 1.202 343 F CB 0.909 39.876 39.000 -0.056 0.000 1.113 343 F HN 0.245 nan 8.300 nan 0.000 0.541 344 M N 4.370 124.003 119.600 0.056 0.000 2.644 344 M HA 0.394 4.859 4.480 -0.025 0.000 0.304 344 M C -0.570 175.883 176.300 0.255 0.000 1.215 344 M CA -0.638 54.612 55.300 -0.083 0.000 0.871 344 M CB 2.390 34.559 32.600 -0.719 0.000 1.740 344 M HN 0.603 nan 8.290 nan 0.000 0.464 345 H N -0.396 118.727 119.070 0.088 0.000 2.930 345 H HA 0.663 5.206 4.556 -0.022 0.000 0.371 345 H C -3.290 171.711 175.328 -0.545 0.000 1.169 345 H CA -1.850 54.126 56.048 -0.121 0.000 1.157 345 H CB 1.742 31.482 29.762 -0.038 0.000 1.789 345 H HN 0.277 nan 8.280 nan 0.000 0.547 346 P HA 0.079 nan 4.420 nan 0.000 0.276 346 P C -0.449 176.586 177.300 -0.442 0.000 1.261 346 P CA -0.043 62.360 63.100 -1.162 0.000 0.800 346 P CB 0.801 31.770 31.700 -1.218 0.000 1.066 347 D N -2.447 117.758 120.400 -0.326 0.000 2.800 347 D HA -0.121 4.504 4.640 -0.025 0.000 0.232 347 D C 0.706 176.942 176.300 -0.106 0.000 1.137 347 D CA 1.258 55.171 54.000 -0.144 0.000 0.718 347 D CB -1.983 38.769 40.800 -0.079 0.000 1.084 347 D HN 0.646 nan 8.370 nan 0.000 0.432 348 G N 0.555 109.258 108.800 -0.161 0.000 2.441 348 G HA2 0.372 4.317 3.960 -0.025 0.000 0.243 348 G HA3 0.372 4.317 3.960 -0.025 0.000 0.243 348 G C 0.454 175.316 174.900 -0.063 0.000 1.281 348 G CA 0.280 45.292 45.100 -0.145 0.000 0.854 348 G HN 0.427 nan 8.290 nan 0.000 0.560 349 K N 0.189 120.551 120.400 -0.064 0.000 2.680 349 K HA 0.401 4.706 4.320 -0.025 0.000 0.295 349 K C -1.086 175.512 176.600 -0.002 0.000 1.052 349 K CA -1.006 55.279 56.287 -0.003 0.000 0.863 349 K CB 0.858 33.351 32.500 -0.012 0.000 1.549 349 K HN 0.334 nan 8.250 nan 0.000 0.391 350 E N 0.302 120.534 120.200 0.053 0.000 2.585 350 E HA 0.201 4.536 4.350 -0.025 0.000 0.252 350 E C 0.752 177.370 176.600 0.030 0.000 0.981 350 E CA 2.346 58.790 56.400 0.074 0.000 0.943 350 E CB -0.306 29.445 29.700 0.085 0.000 0.923 350 E HN 0.862 nan 8.360 nan 0.000 0.486 351 G N 3.090 111.937 108.800 0.080 0.000 2.144 351 G HA2 -0.264 3.681 3.960 -0.025 0.000 0.218 351 G HA3 -0.264 3.681 3.960 -0.025 0.000 0.218 351 G C 0.639 175.377 174.900 -0.270 0.000 0.988 351 G CA 0.596 45.698 45.100 0.004 0.000 0.659 351 G HN 0.930 nan 8.290 nan 0.000 0.522 352 T N -1.851 112.474 114.554 -0.382 0.000 3.174 352 T HA 0.255 4.590 4.350 -0.025 0.000 0.269 352 T C 1.693 176.099 174.700 -0.489 0.000 1.017 352 T CA 0.792 62.332 62.100 -0.934 0.000 0.899 352 T CB -0.460 67.727 68.868 -1.135 0.000 1.077 352 T HN 0.731 nan 8.240 nan 0.000 0.552 353 H N 0.990 119.875 119.070 -0.309 0.000 2.546 353 H HA 0.249 4.791 4.556 -0.025 0.000 0.277 353 H C 0.841 176.136 175.328 -0.054 0.000 1.004 353 H CA 0.337 56.233 56.048 -0.252 0.000 1.231 353 H CB -0.058 29.126 29.762 -0.963 0.000 1.382 353 H HN 0.408 nan 8.280 nan 0.000 0.580 354 K N 0.347 120.553 120.400 -0.323 0.000 2.455 354 K HA 0.160 4.466 4.320 -0.025 0.000 0.206 354 K C -0.698 175.870 176.600 -0.053 0.000 1.027 354 K CA -0.521 55.605 56.287 -0.269 0.000 1.113 354 K CB 0.495 32.747 32.500 -0.413 0.000 0.850 354 K HN -0.065 nan 8.250 nan 0.000 0.503 355 F N 2.534 122.248 119.950 -0.392 0.000 2.518 355 F HA 0.148 4.661 4.527 -0.023 0.000 0.359 355 F C -1.759 173.828 175.800 -0.355 0.000 1.118 355 F CA -2.822 54.896 58.000 -0.470 0.000 1.287 355 F CB -0.009 38.443 39.000 -0.913 0.000 1.132 355 F HN -0.070 nan 8.300 nan 0.000 0.587 356 P HA 0.075 nan 4.420 nan 0.000 0.268 356 P C -1.066 176.165 177.300 -0.116 0.000 1.208 356 P CA -0.265 62.731 63.100 -0.174 0.000 0.777 356 P CB 0.364 31.950 31.700 -0.191 0.000 0.875 357 A N 2.579 125.294 122.820 -0.175 0.000 2.484 357 A HA 0.350 4.655 4.320 -0.025 0.000 0.268 357 A C 1.561 179.178 177.584 0.055 0.000 1.114 357 A CA 0.424 52.445 52.037 -0.026 0.000 0.780 357 A CB -0.589 18.331 19.000 -0.133 0.000 1.061 357 A HN 0.591 nan 8.150 nan 0.000 0.505 358 A N 2.795 125.717 122.820 0.170 0.000 1.929 358 A HA 0.116 4.421 4.320 -0.025 0.000 0.216 358 A C 0.862 178.622 177.584 0.293 0.000 1.176 358 A CA 1.333 53.499 52.037 0.216 0.000 0.628 358 A CB -0.026 19.119 19.000 0.243 0.000 0.816 358 A HN 0.826 nan 8.150 nan 0.000 0.444 359 E N -1.624 118.785 120.200 0.349 0.000 2.383 359 E HA 0.565 4.900 4.350 -0.025 0.000 0.275 359 E C -1.598 175.167 176.600 0.276 0.000 0.918 359 E CA -0.656 55.935 56.400 0.318 0.000 0.764 359 E CB 2.017 31.942 29.700 0.375 0.000 1.252 359 E HN 0.271 nan 8.360 nan 0.000 0.449 360 I N 1.873 122.606 120.570 0.271 0.000 2.312 360 I HA 0.292 4.447 4.170 -0.025 0.000 0.290 360 I C -0.768 175.534 176.117 0.307 0.000 1.008 360 I CA -0.670 60.773 61.300 0.238 0.000 1.226 360 I CB 0.500 38.587 38.000 0.145 0.000 1.371 360 I HN 0.246 nan 8.210 nan 0.000 0.468 361 W N 5.901 127.157 121.300 -0.073 0.000 2.365 361 W HA 0.468 5.109 4.660 -0.032 0.000 0.316 361 W C -0.425 175.967 176.519 -0.212 0.000 1.164 361 W CA -0.934 56.321 57.345 -0.150 0.000 1.204 361 W CB 1.024 30.384 29.460 -0.165 0.000 1.213 361 W HN 0.036 nan 8.180 nan 0.000 0.539 362 V N 6.155 126.026 119.914 -0.072 0.000 2.357 362 V HA 0.405 4.510 4.120 -0.025 0.000 0.284 362 V C 0.046 176.002 176.094 -0.231 0.000 1.018 362 V CA -0.938 61.158 62.300 -0.340 0.000 0.841 362 V CB 0.854 32.448 31.823 -0.383 0.000 0.991 362 V HN 0.312 nan 8.190 nan 0.000 0.437 363 M N 3.175 122.650 119.600 -0.210 0.000 2.294 363 M HA 0.437 4.902 4.480 -0.025 0.000 0.335 363 M C -0.392 175.849 176.300 -0.098 0.000 1.079 363 M CA -0.714 54.546 55.300 -0.067 0.000 0.982 363 M CB 1.424 34.091 32.600 0.113 0.000 1.651 363 M HN 0.563 nan 8.290 nan 0.000 0.437 364 D N 2.809 123.151 120.400 -0.097 0.000 2.346 364 D HA 0.057 4.682 4.640 -0.025 0.000 0.260 364 D C 0.989 177.209 176.300 -0.134 0.000 1.252 364 D CA 0.294 54.229 54.000 -0.109 0.000 0.895 364 D CB 1.146 41.874 40.800 -0.120 0.000 1.097 364 D HN 0.764 nan 8.370 nan 0.000 0.489 365 T N 1.265 115.748 114.554 -0.118 0.000 2.867 365 T HA -0.131 4.204 4.350 -0.025 0.000 0.268 365 T C 2.055 176.606 174.700 -0.248 0.000 1.057 365 T CA 1.602 63.602 62.100 -0.167 0.000 1.136 365 T CB -0.155 68.554 68.868 -0.264 0.000 0.874 365 T HN 0.417 nan 8.240 nan 0.000 0.466 366 K N 1.977 122.269 120.400 -0.180 0.000 1.985 366 K HA -0.066 4.239 4.320 -0.025 0.000 0.210 366 K C 2.609 179.059 176.600 -0.250 0.000 1.047 366 K CA 2.141 58.325 56.287 -0.171 0.000 0.932 366 K CB -1.862 30.575 32.500 -0.106 0.000 0.716 366 K HN 0.755 nan 8.250 nan 0.000 0.439 367 T N -2.196 112.209 114.554 -0.248 0.000 3.088 367 T HA 0.118 4.454 4.350 -0.025 0.000 0.259 367 T C 0.613 175.079 174.700 -0.390 0.000 1.122 367 T CA 0.747 62.692 62.100 -0.258 0.000 1.095 367 T CB -0.312 68.449 68.868 -0.179 0.000 0.930 367 T HN 0.558 nan 8.240 nan 0.000 0.508 368 K N 0.905 120.944 120.400 -0.602 0.000 3.125 368 K HA -0.120 4.185 4.320 -0.025 0.000 0.268 368 K C -0.753 175.572 176.600 -0.457 0.000 1.078 368 K CA 0.356 55.993 56.287 -1.083 0.000 0.775 368 K CB -1.132 30.507 32.500 -1.434 0.000 1.253 368 K HN 0.481 nan 8.250 nan 0.000 0.486 369 Q N 0.360 120.025 119.800 -0.225 0.000 2.345 369 Q HA 0.297 4.622 4.340 -0.025 0.000 0.275 369 Q C -0.602 175.351 176.000 -0.079 0.000 1.063 369 Q CA -0.814 54.927 55.803 -0.104 0.000 0.819 369 Q CB 2.139 30.797 28.738 -0.133 0.000 1.356 369 Q HN 0.278 nan 8.270 nan 0.000 0.418 370 R N 0.964 121.402 120.500 -0.104 0.000 2.491 370 R HA 0.197 4.523 4.340 -0.025 0.000 0.283 370 R C 0.792 176.979 176.300 -0.189 0.000 1.072 370 R CA 0.234 56.227 56.100 -0.179 0.000 1.048 370 R CB 0.461 30.542 30.300 -0.364 0.000 0.983 370 R HN 0.532 nan 8.270 nan 0.000 0.450 371 V N 0.521 120.328 119.914 -0.178 0.000 3.635 371 V HA 0.517 4.623 4.120 -0.025 0.000 0.266 371 V C 0.244 176.247 176.094 -0.152 0.000 1.316 371 V CA 0.564 62.773 62.300 -0.151 0.000 1.060 371 V CB 0.146 31.895 31.823 -0.123 0.000 0.820 371 V HN 0.718 nan 8.190 nan 0.000 0.447 372 A N 1.259 123.971 122.820 -0.181 0.000 2.608 372 A HA 0.887 5.193 4.320 -0.025 0.000 0.292 372 A C -0.849 176.622 177.584 -0.188 0.000 1.066 372 A CA -0.785 51.160 52.037 -0.153 0.000 0.676 372 A CB 1.529 20.474 19.000 -0.092 0.000 1.277 372 A HN 0.652 nan 8.150 nan 0.000 0.413 373 R N 0.668 121.079 120.500 -0.149 0.000 2.548 373 R HA 0.770 5.095 4.340 -0.025 0.000 0.280 373 R C -1.255 175.048 176.300 0.006 0.000 1.061 373 R CA -0.540 55.505 56.100 -0.092 0.000 0.915 373 R CB 1.028 31.161 30.300 -0.278 0.000 1.210 373 R HN 1.162 nan 8.270 nan 0.000 0.442 374 I N -1.813 118.807 120.570 0.083 0.000 3.145 374 I HA 0.665 4.820 4.170 -0.025 0.000 0.313 374 I C -2.762 173.446 176.117 0.150 0.000 1.122 374 I CA -3.418 57.942 61.300 0.100 0.000 0.987 374 I CB 2.492 40.545 38.000 0.090 0.000 1.236 374 I HN 0.329 nan 8.210 nan 0.000 0.453 375 P HA 0.161 nan 4.420 nan 0.000 0.268 375 P C 0.553 177.960 177.300 0.180 0.000 1.204 375 P CA -0.009 63.195 63.100 0.174 0.000 0.768 375 P CB 0.916 32.705 31.700 0.149 0.000 0.842 376 G N 2.924 111.828 108.800 0.173 0.000 2.777 376 G HA2 -0.106 3.839 3.960 -0.025 0.000 0.211 376 G HA3 -0.106 3.839 3.960 -0.025 0.000 0.211 376 G C 0.391 175.340 174.900 0.082 0.000 1.149 376 G CA -0.270 44.918 45.100 0.146 0.000 0.785 376 G HN 0.512 nan 8.290 nan 0.000 0.536 377 R N 0.552 121.103 120.500 0.085 0.000 3.405 377 R HA -0.169 4.157 4.340 -0.025 0.000 0.258 377 R C -0.199 176.085 176.300 -0.027 0.000 1.030 377 R CA 0.624 56.751 56.100 0.046 0.000 0.691 377 R CB -1.907 28.444 30.300 0.086 0.000 1.093 377 R HN 0.452 nan 8.270 nan 0.000 0.448 378 D N -3.604 116.757 120.400 -0.065 0.000 3.012 378 D HA -0.212 4.413 4.640 -0.025 0.000 0.222 378 D C 0.384 176.550 176.300 -0.224 0.000 1.167 378 D CA 1.565 55.487 54.000 -0.129 0.000 0.854 378 D CB -1.193 39.544 40.800 -0.104 0.000 1.107 378 D HN 0.691 nan 8.370 nan 0.000 0.421 379 A N -0.270 122.341 122.820 -0.347 0.000 2.406 379 A HA 0.510 4.816 4.320 -0.025 0.000 0.243 379 A C 1.374 178.456 177.584 -0.837 0.000 1.082 379 A CA 0.099 51.790 52.037 -0.577 0.000 0.786 379 A CB 0.503 19.083 19.000 -0.701 0.000 1.029 379 A HN 0.252 nan 8.150 nan 0.000 0.495 380 L N -0.179 120.701 121.223 -0.571 0.000 2.953 380 L HA 0.205 4.531 4.340 -0.025 0.000 0.258 380 L C 0.336 177.303 176.870 0.161 0.000 1.100 380 L CA 0.356 55.069 54.840 -0.213 0.000 0.971 380 L CB 0.548 42.626 42.059 0.031 0.000 1.474 380 L HN 0.609 nan 8.230 nan 0.000 0.540 381 S N 0.416 116.272 115.700 0.259 0.000 2.564 381 S HA 0.806 5.261 4.470 -0.025 0.000 0.274 381 S C -0.700 174.186 174.600 0.478 0.000 1.124 381 S CA -0.620 57.829 58.200 0.416 0.000 0.869 381 S CB 2.577 65.879 63.200 0.169 0.000 1.105 381 S HN 0.188 nan 8.310 nan 0.000 0.472 382 M N -0.005 119.777 119.600 0.302 0.000 2.779 382 M HA 0.867 5.332 4.480 -0.025 0.000 0.277 382 M C -0.941 175.419 176.300 0.100 0.000 1.284 382 M CA -0.573 54.834 55.300 0.179 0.000 0.801 382 M CB 1.972 34.572 32.600 0.002 0.000 1.712 382 M HN 0.528 nan 8.290 nan 0.000 0.453 383 T N 0.252 114.861 114.554 0.091 0.000 2.802 383 T HA 0.703 5.038 4.350 -0.025 0.000 0.311 383 T C -2.012 172.779 174.700 0.152 0.000 1.405 383 T CA -0.666 61.507 62.100 0.121 0.000 1.016 383 T CB 1.727 70.691 68.868 0.159 0.000 1.352 383 T HN 0.624 nan 8.240 nan 0.000 0.498 384 I N 2.773 123.416 120.570 0.122 0.000 2.509 384 I HA 0.432 4.587 4.170 -0.025 0.000 0.293 384 I C -0.402 175.668 176.117 -0.078 0.000 1.020 384 I CA -0.696 60.614 61.300 0.017 0.000 1.088 384 I CB 1.921 39.897 38.000 -0.041 0.000 1.267 384 I HN 0.715 nan 8.210 nan 0.000 0.430 385 D N 5.425 125.603 120.400 -0.370 0.000 2.349 385 D HA 0.173 4.798 4.640 -0.025 0.000 0.232 385 D C 0.593 176.737 176.300 -0.260 0.000 1.071 385 D CA -0.351 53.292 54.000 -0.595 0.000 0.832 385 D CB 1.780 41.741 40.800 -1.399 0.000 1.086 385 D HN 0.364 nan 8.370 nan 0.000 0.504 386 Q N 2.720 122.431 119.800 -0.148 0.000 2.079 386 Q HA -0.162 4.163 4.340 -0.025 0.000 0.200 386 Q C 1.637 177.611 176.000 -0.043 0.000 0.974 386 Q CA 1.517 57.281 55.803 -0.065 0.000 0.840 386 Q CB -0.031 28.657 28.738 -0.084 0.000 0.898 386 Q HN 0.581 nan 8.270 nan 0.000 0.430 387 Q N 0.197 119.950 119.800 -0.079 0.000 2.123 387 Q HA -0.043 4.282 4.340 -0.025 0.000 0.199 387 Q C 1.585 177.567 176.000 -0.029 0.000 0.966 387 Q CA 1.116 56.895 55.803 -0.041 0.000 0.845 387 Q CB 0.039 28.756 28.738 -0.034 0.000 0.907 387 Q HN 0.105 nan 8.270 nan 0.000 0.439 388 R N 0.500 120.952 120.500 -0.081 0.000 2.362 388 R HA 0.199 4.524 4.340 -0.025 0.000 0.227 388 R C -0.614 175.654 176.300 -0.053 0.000 0.905 388 R CA -0.013 56.055 56.100 -0.053 0.000 1.067 388 R CB 0.207 30.473 30.300 -0.057 0.000 1.078 388 R HN 0.171 nan 8.270 nan 0.000 0.516 389 N N 0.862 119.533 118.700 -0.048 0.000 2.708 389 N HA -0.196 4.530 4.740 -0.025 0.000 0.255 389 N C -1.155 174.287 175.510 -0.114 0.000 1.046 389 N CA 0.843 53.860 53.050 -0.055 0.000 0.715 389 N CB -1.290 37.169 38.487 -0.045 0.000 0.895 389 N HN 0.224 nan 8.380 nan 0.000 0.545 390 L N 0.058 121.184 121.223 -0.163 0.000 2.370 390 L HA 0.647 4.972 4.340 -0.025 0.000 0.266 390 L C 0.239 177.063 176.870 -0.077 0.000 1.002 390 L CA -0.628 54.144 54.840 -0.113 0.000 0.818 390 L CB 2.261 44.228 42.059 -0.153 0.000 1.325 390 L HN 0.173 nan 8.230 nan 0.000 0.418 391 M N 3.584 123.192 119.600 0.014 0.000 2.321 391 M HA 0.566 5.031 4.480 -0.025 0.000 0.315 391 M C -1.799 174.618 176.300 0.195 0.000 1.052 391 M CA -0.450 54.869 55.300 0.031 0.000 0.936 391 M CB 1.672 34.160 32.600 -0.187 0.000 1.639 391 M HN 0.481 nan 8.290 nan 0.000 0.433 392 L N 3.348 124.682 121.223 0.185 0.000 2.334 392 L HA 0.673 4.998 4.340 -0.025 0.000 0.275 392 L C -0.110 176.866 176.870 0.177 0.000 1.036 392 L CA -0.571 54.339 54.840 0.116 0.000 0.807 392 L CB 2.017 44.024 42.059 -0.088 0.000 1.231 392 L HN 0.719 nan 8.230 nan 0.000 0.438 393 T N 2.704 117.387 114.554 0.217 0.000 2.900 393 T HA 0.696 5.032 4.350 -0.025 0.000 0.295 393 T C -1.532 173.255 174.700 0.144 0.000 1.044 393 T CA -0.389 61.889 62.100 0.295 0.000 0.995 393 T CB 2.027 71.175 68.868 0.467 0.000 1.072 393 T HN 0.318 nan 8.240 nan 0.000 0.473 394 L N 3.675 124.955 121.223 0.095 0.000 2.528 394 L HA 0.506 4.831 4.340 -0.025 0.000 0.267 394 L C -0.301 176.529 176.870 -0.067 0.000 0.961 394 L CA -0.498 54.343 54.840 0.001 0.000 0.866 394 L CB 1.768 43.830 42.059 0.004 0.000 1.248 394 L HN 0.684 nan 8.230 nan 0.000 0.404 395 D N 2.080 122.429 120.400 -0.084 0.000 2.340 395 D HA 0.382 5.007 4.640 -0.025 0.000 0.217 395 D C 1.172 177.408 176.300 -0.106 0.000 1.081 395 D CA 0.597 54.527 54.000 -0.117 0.000 0.842 395 D CB 0.661 41.400 40.800 -0.103 0.000 0.934 395 D HN 0.908 nan 8.370 nan 0.000 0.511 396 G N -0.924 107.818 108.800 -0.097 0.000 2.307 396 G HA2 -0.181 3.764 3.960 -0.025 0.000 0.210 396 G HA3 -0.181 3.764 3.960 -0.025 0.000 0.210 396 G C 1.085 175.941 174.900 -0.073 0.000 1.005 396 G CA 0.050 45.087 45.100 -0.105 0.000 0.634 396 G HN 0.753 nan 8.290 nan 0.000 0.496 397 G N -0.290 108.474 108.800 -0.061 0.000 2.599 397 G HA2 0.352 4.297 3.960 -0.025 0.000 0.196 397 G HA3 0.352 4.297 3.960 -0.025 0.000 0.196 397 G C 0.165 175.036 174.900 -0.049 0.000 1.148 397 G CA 0.621 45.697 45.100 -0.039 0.000 0.809 397 G HN 0.483 nan 8.290 nan 0.000 0.764 398 N N 0.387 119.049 118.700 -0.064 0.000 2.269 398 N HA 0.543 5.268 4.740 -0.025 0.000 0.304 398 N C -1.423 174.038 175.510 -0.082 0.000 1.072 398 N CA -0.270 52.731 53.050 -0.081 0.000 0.802 398 N CB 3.078 41.525 38.487 -0.067 0.000 1.348 398 N HN -0.143 nan 8.380 nan 0.000 0.484 399 V N 2.126 121.971 119.914 -0.114 0.000 2.417 399 V HA 0.336 4.441 4.120 -0.025 0.000 0.291 399 V C -0.214 175.832 176.094 -0.081 0.000 1.024 399 V CA -0.863 61.379 62.300 -0.096 0.000 0.861 399 V CB 1.269 33.000 31.823 -0.153 0.000 0.985 399 V HN 0.560 nan 8.190 nan 0.000 0.436 400 N N 3.265 121.949 118.700 -0.028 0.000 2.430 400 N HA 0.513 5.239 4.740 -0.025 0.000 0.292 400 N C -0.891 174.571 175.510 -0.079 0.000 1.051 400 N CA -0.398 52.601 53.050 -0.086 0.000 0.917 400 N CB 2.605 41.053 38.487 -0.065 0.000 1.164 400 N HN 0.364 nan 8.380 nan 0.000 0.484 401 V N 2.984 122.791 119.914 -0.178 0.000 2.347 401 V HA 0.325 4.430 4.120 -0.025 0.000 0.280 401 V C -0.860 175.128 176.094 -0.178 0.000 1.021 401 V CA -0.576 61.678 62.300 -0.076 0.000 0.847 401 V CB -0.281 31.555 31.823 0.021 0.000 0.990 401 V HN 0.502 nan 8.190 nan 0.000 0.444 402 Y N 1.806 122.123 120.300 0.029 0.000 2.377 402 Y HA 0.468 5.005 4.550 -0.022 0.000 0.339 402 Y C 0.246 176.143 175.900 -0.005 0.000 1.011 402 Y CA -0.948 57.162 58.100 0.018 0.000 1.093 402 Y CB 1.528 39.995 38.460 0.012 0.000 1.201 402 Y HN 0.607 nan 8.280 nan 0.000 0.455 403 D N 3.774 124.266 120.400 0.153 0.000 2.316 403 D HA 0.161 4.787 4.640 -0.025 0.000 0.245 403 D C 0.212 176.546 176.300 0.057 0.000 1.171 403 D CA -0.148 53.898 54.000 0.076 0.000 0.856 403 D CB 0.635 41.473 40.800 0.063 0.000 1.090 403 D HN 0.605 nan 8.370 nan 0.000 0.476 404 I N 0.963 121.515 120.570 -0.030 0.000 3.856 404 I HA 0.176 4.331 4.170 -0.025 0.000 0.330 404 I C 1.219 177.240 176.117 -0.160 0.000 1.546 404 I CA -0.420 60.828 61.300 -0.086 0.000 1.132 404 I CB 0.207 38.080 38.000 -0.211 0.000 1.157 404 I HN 0.191 nan 8.210 nan 0.000 0.440 405 S N -0.304 115.337 115.700 -0.099 0.000 2.442 405 S HA 0.010 4.466 4.470 -0.025 0.000 0.236 405 S C 0.970 175.539 174.600 -0.052 0.000 1.007 405 S CA 0.566 58.716 58.200 -0.084 0.000 0.965 405 S CB -0.332 62.855 63.200 -0.023 0.000 0.773 405 S HN 0.578 nan 8.310 nan 0.000 0.504 406 Q N 0.613 120.396 119.800 -0.029 0.000 2.297 406 Q HA 0.435 4.760 4.340 -0.025 0.000 0.268 406 Q C -2.139 173.858 176.000 -0.004 0.000 1.045 406 Q CA -2.411 53.386 55.803 -0.010 0.000 0.861 406 Q CB 0.909 29.649 28.738 0.004 0.000 1.344 406 Q HN 0.015 nan 8.270 nan 0.000 0.452 407 P HA -0.156 nan 4.420 nan 0.000 0.216 407 P C -0.134 177.164 177.300 -0.004 0.000 1.150 407 P CA 1.305 64.395 63.100 -0.017 0.000 0.843 407 P CB 0.390 32.067 31.700 -0.038 0.000 0.787 408 E N 0.166 120.370 120.200 0.006 0.000 2.167 408 E HA 0.189 4.524 4.350 -0.025 0.000 0.284 408 E C -2.306 174.331 176.600 0.062 0.000 1.016 408 E CA -2.674 53.740 56.400 0.024 0.000 0.817 408 E CB 0.543 30.252 29.700 0.015 0.000 1.080 408 E HN 0.032 nan 8.360 nan 0.000 0.397 409 P HA 0.081 nan 4.420 nan 0.000 0.271 409 P C -1.221 176.201 177.300 0.203 0.000 1.216 409 P CA 0.066 63.244 63.100 0.130 0.000 0.776 409 P CB 0.571 32.295 31.700 0.040 0.000 0.881 410 K N 2.168 122.701 120.400 0.222 0.000 2.274 410 K HA 0.375 4.680 4.320 -0.025 0.000 0.262 410 K C -0.581 176.138 176.600 0.198 0.000 0.961 410 K CA -1.059 55.341 56.287 0.189 0.000 0.833 410 K CB 1.221 33.778 32.500 0.096 0.000 1.102 410 K HN 0.306 nan 8.250 nan 0.000 0.436 411 L N 4.941 126.222 121.223 0.097 0.000 2.418 411 L HA 0.085 4.410 4.340 -0.025 0.000 0.274 411 L C 0.338 177.115 176.870 -0.155 0.000 1.135 411 L CA 0.557 55.242 54.840 -0.258 0.000 0.870 411 L CB 0.209 42.117 42.059 -0.252 0.000 1.154 411 L HN 0.753 nan 8.230 nan 0.000 0.462 412 L N 4.938 126.051 121.223 -0.182 0.000 2.316 412 L HA 0.294 4.619 4.340 -0.025 0.000 0.207 412 L C 0.726 177.551 176.870 -0.075 0.000 1.070 412 L CA 0.148 54.944 54.840 -0.073 0.000 0.820 412 L CB -0.205 41.848 42.059 -0.010 0.000 0.992 412 L HN 0.805 nan 8.230 nan 0.000 0.466 413 R N -1.664 118.764 120.500 -0.121 0.000 2.828 413 R HA 0.322 4.647 4.340 -0.025 0.000 0.280 413 R C -1.591 174.637 176.300 -0.120 0.000 1.020 413 R CA -0.695 55.350 56.100 -0.091 0.000 0.855 413 R CB 0.955 31.230 30.300 -0.041 0.000 1.278 413 R HN -0.316 nan 8.270 nan 0.000 0.495 414 T N 1.990 116.488 114.554 -0.093 0.000 2.812 414 T HA 0.478 4.813 4.350 -0.025 0.000 0.282 414 T C -0.177 174.470 174.700 -0.089 0.000 0.990 414 T CA -0.615 61.428 62.100 -0.095 0.000 0.960 414 T CB 0.877 69.697 68.868 -0.080 0.000 0.948 414 T HN 0.368 nan 8.240 nan 0.000 0.438 415 I N 3.571 124.067 120.570 -0.122 0.000 2.291 415 I HA 0.227 4.382 4.170 -0.025 0.000 0.292 415 I C 0.694 176.713 176.117 -0.164 0.000 1.064 415 I CA -0.393 60.804 61.300 -0.172 0.000 1.269 415 I CB 0.565 38.373 38.000 -0.319 0.000 1.418 415 I HN 0.514 nan 8.210 nan 0.000 0.485 416 E N 4.404 124.541 120.200 -0.106 0.000 2.313 416 E HA 0.364 4.699 4.350 -0.025 0.000 0.272 416 E C 0.892 177.453 176.600 -0.064 0.000 1.038 416 E CA -0.151 56.203 56.400 -0.076 0.000 0.863 416 E CB 1.188 30.860 29.700 -0.046 0.000 1.060 416 E HN 0.847 nan 8.360 nan 0.000 0.402 417 G N 2.029 110.803 108.800 -0.043 0.000 2.198 417 G HA2 -0.361 3.585 3.960 -0.025 0.000 0.260 417 G HA3 -0.361 3.585 3.960 -0.025 0.000 0.260 417 G C 0.865 175.788 174.900 0.039 0.000 1.025 417 G CA 0.398 45.497 45.100 -0.001 0.000 0.769 417 G HN 0.636 nan 8.290 nan 0.000 0.507 418 A N -1.349 121.440 122.820 -0.051 0.000 2.125 418 A HA 0.616 4.921 4.320 -0.025 0.000 0.219 418 A C 1.522 179.287 177.584 0.302 0.000 1.156 418 A CA 2.253 54.258 52.037 -0.053 0.000 0.671 418 A CB -0.046 18.728 19.000 -0.377 0.000 0.794 418 A HN 2.441 nan 8.150 nan 0.000 0.459 419 A N -2.032 120.903 122.820 0.192 0.000 2.586 419 A HA 0.587 4.892 4.320 -0.025 0.000 0.291 419 A C 0.024 177.670 177.584 0.102 0.000 1.062 419 A CA -0.031 52.133 52.037 0.213 0.000 0.666 419 A CB 0.059 19.122 19.000 0.104 0.000 1.281 419 A HN 0.083 nan 8.150 nan 0.000 0.421 420 E N -0.231 120.021 120.200 0.087 0.000 2.251 420 E HA 0.369 4.704 4.350 -0.025 0.000 0.194 420 E C 0.530 177.135 176.600 0.008 0.000 0.964 420 E CA 0.922 57.350 56.400 0.048 0.000 0.868 420 E CB 0.519 30.260 29.700 0.068 0.000 0.828 420 E HN 0.919 nan 8.360 nan 0.000 0.481 421 A N 1.395 124.209 122.820 -0.010 0.000 3.158 421 A HA 0.314 4.619 4.320 -0.025 0.000 0.302 421 A C -0.758 176.768 177.584 -0.096 0.000 1.162 421 A CA -0.432 51.573 52.037 -0.054 0.000 0.824 421 A CB 0.974 19.966 19.000 -0.013 0.000 1.322 421 A HN 0.000 nan 8.150 nan 0.000 0.510 422 S N 1.023 116.659 115.700 -0.106 0.000 2.454 422 S HA 0.691 5.147 4.470 -0.025 0.000 0.306 422 S C 0.188 174.688 174.600 -0.167 0.000 1.100 422 S CA -0.481 57.644 58.200 -0.126 0.000 1.087 422 S CB 0.695 63.849 63.200 -0.077 0.000 1.019 422 S HN 0.560 nan 8.310 nan 0.000 0.480 423 L N 3.889 124.983 121.223 -0.214 0.000 3.014 423 L HA 0.457 4.783 4.340 -0.025 0.000 0.263 423 L C 0.321 177.103 176.870 -0.147 0.000 1.207 423 L CA 0.014 54.706 54.840 -0.248 0.000 1.017 423 L CB 0.314 42.082 42.059 -0.485 0.000 1.360 423 L HN 0.632 nan 8.230 nan 0.000 0.560 424 Q N 0.939 120.680 119.800 -0.098 0.000 2.281 424 Q HA 0.439 4.764 4.340 -0.025 0.000 0.263 424 Q C -2.065 173.929 176.000 -0.010 0.000 0.989 424 Q CA -0.141 55.640 55.803 -0.037 0.000 0.852 424 Q CB 3.547 32.260 28.738 -0.043 0.000 1.337 424 Q HN -0.059 nan 8.270 nan 0.000 0.418 425 V N 3.517 123.439 119.914 0.013 0.000 2.914 425 V HA 0.657 4.762 4.120 -0.025 0.000 0.314 425 V C -1.634 174.474 176.094 0.022 0.000 1.084 425 V CA -0.136 62.166 62.300 0.003 0.000 0.963 425 V CB 2.409 34.204 31.823 -0.047 0.000 1.025 425 V HN 0.929 nan 8.190 nan 0.000 0.432 426 Q N 3.650 123.474 119.800 0.039 0.000 2.340 426 Q HA 0.485 4.810 4.340 -0.025 0.000 0.276 426 Q C -1.754 174.315 176.000 0.116 0.000 1.048 426 Q CA -0.495 55.370 55.803 0.104 0.000 0.832 426 Q CB 2.941 31.763 28.738 0.141 0.000 1.373 426 Q HN 0.694 nan 8.270 nan 0.000 0.409 427 F N 0.830 120.867 119.950 0.144 0.000 2.410 427 F HA 0.115 4.627 4.527 -0.025 0.000 0.334 427 F C 0.988 176.954 175.800 0.277 0.000 1.134 427 F CA -0.154 57.954 58.000 0.179 0.000 1.227 427 F CB 0.561 39.609 39.000 0.079 0.000 1.194 427 F HN 0.442 nan 8.300 nan 0.000 0.571 428 H N 3.753 123.127 119.070 0.506 0.000 2.929 428 H HA 0.121 4.662 4.556 -0.025 0.000 0.317 428 H C -2.291 173.194 175.328 0.263 0.000 1.031 428 H CA -1.651 54.649 56.048 0.419 0.000 1.466 428 H CB 0.872 30.876 29.762 0.404 0.000 1.482 428 H HN 0.199 nan 8.280 nan 0.000 0.561 429 P HA -0.053 nan 4.420 nan 0.000 0.264 429 P C -0.966 176.467 177.300 0.221 0.000 1.193 429 P CA 0.143 63.301 63.100 0.097 0.000 0.763 429 P CB 0.443 32.124 31.700 -0.031 0.000 0.810 430 V N 1.015 121.018 119.914 0.148 0.000 2.524 430 V HA 0.853 4.958 4.120 -0.025 0.000 0.297 430 V C 0.051 176.182 176.094 0.062 0.000 1.035 430 V CA 0.173 62.547 62.300 0.124 0.000 0.867 430 V CB 1.070 32.971 31.823 0.129 0.000 1.004 430 V HN 0.958 nan 8.190 nan 0.000 0.426 431 G N 0.000 108.832 108.800 0.053 0.000 5.446 431 G HA2 0.000 3.945 3.960 -0.025 0.000 0.244 431 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 431 G CA 0.000 45.118 45.100 0.031 0.000 0.502 431 G HN 0.000 nan 8.290 nan 0.000 0.925