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 2iuq_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.305 176.300 0.008 0.000 0.893 73 R CA 0.000 56.104 56.100 0.007 0.000 0.921 73 R CB 0.000 30.303 30.300 0.005 0.000 0.687 74 E N 1.279 121.484 120.200 0.008 0.000 2.214 74 E HA 0.527 4.879 4.350 0.004 0.000 0.274 74 E C -1.084 175.525 176.600 0.015 0.000 0.977 74 E CA -0.699 55.708 56.400 0.011 0.000 0.827 74 E CB 2.555 32.259 29.700 0.008 0.000 1.130 74 E HN 0.043 nan 8.360 nan 0.000 0.394 75 V N 3.249 123.175 119.914 0.021 0.000 2.623 75 V HA 0.149 4.271 4.120 0.004 0.000 0.304 75 V C -0.690 175.427 176.094 0.038 0.000 1.054 75 V CA -0.900 61.416 62.300 0.026 0.000 0.882 75 V CB 1.608 33.447 31.823 0.026 0.000 1.002 75 V HN 0.527 nan 8.190 nan 0.000 0.424 76 L N 5.718 126.964 121.223 0.038 0.000 2.455 76 L HA 0.588 4.930 4.340 0.004 0.000 0.272 76 L C 0.507 177.421 176.870 0.073 0.000 1.174 76 L CA 1.112 55.984 54.840 0.052 0.000 0.869 76 L CB 0.916 43.000 42.059 0.042 0.000 1.130 76 L HN 0.973 nan 8.230 nan 0.000 0.474 77 T N 1.889 116.519 114.554 0.127 0.000 2.906 77 T HA 0.893 5.246 4.350 0.004 0.000 0.295 77 T C -0.023 174.786 174.700 0.183 0.000 1.061 77 T CA -0.252 61.935 62.100 0.145 0.000 1.000 77 T CB 1.560 70.546 68.868 0.197 0.000 1.103 77 T HN 0.805 nan 8.240 nan 0.000 0.486 78 G N -1.005 107.810 108.800 0.025 0.000 3.107 78 G HA2 0.618 4.580 3.960 0.004 0.000 0.232 78 G HA3 0.618 4.580 3.960 0.004 0.000 0.232 78 G C 0.812 175.526 174.900 -0.310 0.000 1.339 78 G CA -0.552 44.539 45.100 -0.016 0.000 1.033 78 G HN 1.991 nan 8.290 nan 0.000 0.567 79 G N -1.509 107.184 108.800 -0.179 0.000 2.143 79 G HA2 -0.219 3.744 3.960 0.004 0.000 0.249 79 G HA3 -0.219 3.744 3.960 0.004 0.000 0.249 79 G C 0.330 175.088 174.900 -0.237 0.000 0.981 79 G CA 0.493 45.475 45.100 -0.196 0.000 0.665 79 G HN 0.792 nan 8.290 nan 0.000 0.528 80 H N 0.485 119.574 119.070 0.032 0.000 2.505 80 H HA 0.553 5.112 4.556 0.004 0.000 0.351 80 H C 0.532 175.878 175.328 0.030 0.000 1.151 80 H CA 0.455 56.518 56.048 0.026 0.000 1.339 80 H CB 1.387 31.161 29.762 0.021 0.000 1.483 80 H HN 0.219 nan 8.280 nan 0.000 0.558 81 S N 0.611 116.403 115.700 0.153 0.000 2.652 81 S HA 0.161 4.633 4.470 0.004 0.000 0.270 81 S C 0.316 174.958 174.600 0.070 0.000 1.243 81 S CA -0.907 57.348 58.200 0.092 0.000 0.999 81 S CB 1.360 64.598 63.200 0.062 0.000 0.973 81 S HN 0.300 nan 8.310 nan 0.000 0.544 82 V N 3.041 122.980 119.914 0.042 0.000 2.720 82 V HA -0.032 4.090 4.120 0.004 0.000 0.307 82 V C 1.645 177.731 176.094 -0.015 0.000 1.071 82 V CA 0.735 63.035 62.300 0.001 0.000 1.199 82 V CB 0.744 32.558 31.823 -0.014 0.000 0.900 82 V HN 1.137 nan 8.190 nan 0.000 0.494 83 S N 3.338 119.018 115.700 -0.034 0.000 2.428 83 S HA 0.141 4.613 4.470 0.004 0.000 0.230 83 S C 0.811 175.385 174.600 -0.043 0.000 1.014 83 S CA 0.427 58.606 58.200 -0.035 0.000 0.957 83 S CB 0.035 63.209 63.200 -0.044 0.000 0.784 83 S HN 1.084 nan 8.310 nan 0.000 0.499 84 A N 2.809 125.594 122.820 -0.058 0.000 2.306 84 A HA 0.763 5.086 4.320 0.004 0.000 0.330 84 A C -2.567 174.976 177.584 -0.067 0.000 1.146 84 A CA -2.244 49.753 52.037 -0.066 0.000 0.827 84 A CB 0.590 19.541 19.000 -0.083 0.000 1.178 84 A HN 0.317 nan 8.150 nan 0.000 0.490 85 P HA 0.123 nan 4.420 nan 0.000 0.274 85 P C 0.176 177.417 177.300 -0.098 0.000 1.246 85 P CA -0.098 62.962 63.100 -0.067 0.000 0.795 85 P CB 0.640 32.312 31.700 -0.046 0.000 1.006 86 Q N 0.631 120.336 119.800 -0.159 0.000 2.112 86 Q HA -0.211 4.131 4.340 0.004 0.000 0.206 86 Q C 1.789 177.709 176.000 -0.133 0.000 0.987 86 Q CA 1.680 57.275 55.803 -0.347 0.000 0.858 86 Q CB -0.198 28.205 28.738 -0.558 0.000 0.905 86 Q HN 0.615 nan 8.270 nan 0.000 0.420 87 E N 0.419 120.612 120.200 -0.012 0.000 2.401 87 E HA -0.170 4.182 4.350 0.004 0.000 0.199 87 E C 0.654 177.382 176.600 0.214 0.000 1.023 87 E CA 0.892 57.362 56.400 0.116 0.000 0.859 87 E CB -0.137 29.615 29.700 0.087 0.000 0.780 87 E HN 0.307 nan 8.360 nan 0.000 0.523 88 N N 0.544 119.295 118.700 0.084 0.000 2.353 88 N HA 0.062 4.804 4.740 0.004 0.000 0.185 88 N C -0.024 175.565 175.510 0.132 0.000 1.098 88 N CA 0.117 53.156 53.050 -0.019 0.000 0.872 88 N CB 0.309 38.706 38.487 -0.149 0.000 0.970 88 N HN 0.152 nan 8.380 nan 0.000 0.467 89 R N 0.747 121.345 120.500 0.164 0.000 2.404 89 R HA 0.521 4.864 4.340 0.004 0.000 0.291 89 R C 0.128 176.465 176.300 0.062 0.000 1.025 89 R CA -0.448 55.670 56.100 0.031 0.000 0.991 89 R CB 1.445 31.693 30.300 -0.087 0.000 1.053 89 R HN 0.116 nan 8.270 nan 0.000 0.479 90 I N -1.688 118.774 120.570 -0.181 0.000 2.934 90 I HA 0.505 4.677 4.170 0.004 0.000 0.306 90 I C -1.374 174.434 176.117 -0.515 0.000 1.110 90 I CA -1.330 59.813 61.300 -0.261 0.000 1.019 90 I CB 2.037 39.893 38.000 -0.240 0.000 1.227 90 I HN 0.432 nan 8.210 nan 0.000 0.434 91 Y N 3.073 123.380 120.300 0.012 0.000 2.326 91 Y HA 0.584 5.136 4.550 0.004 0.000 0.331 91 Y C -0.490 175.417 175.900 0.012 0.000 0.962 91 Y CA -0.937 57.176 58.100 0.023 0.000 1.167 91 Y CB 2.127 40.591 38.460 0.006 0.000 1.148 91 Y HN 0.274 nan 8.280 nan 0.000 0.463 92 V N 5.194 125.199 119.914 0.152 0.000 2.333 92 V HA 0.220 4.343 4.120 0.004 0.000 0.274 92 V C -0.033 176.080 176.094 0.033 0.000 1.028 92 V CA -0.724 61.633 62.300 0.096 0.000 0.851 92 V CB 1.049 32.963 31.823 0.153 0.000 1.000 92 V HN 0.705 nan 8.190 nan 0.000 0.456 93 M N 4.818 124.407 119.600 -0.018 0.000 2.264 93 M HA 0.329 4.812 4.480 0.004 0.000 0.340 93 M C -0.355 175.861 176.300 -0.141 0.000 1.420 93 M CA -0.167 55.082 55.300 -0.085 0.000 1.254 93 M CB -0.001 32.545 32.600 -0.089 0.000 1.575 93 M HN 0.571 nan 8.290 nan 0.000 0.452 94 D N 2.282 122.560 120.400 -0.204 0.000 2.380 94 D HA 0.170 4.812 4.640 0.004 0.000 0.230 94 D C 0.870 177.072 176.300 -0.165 0.000 1.154 94 D CA 0.167 54.048 54.000 -0.198 0.000 0.859 94 D CB 1.034 41.643 40.800 -0.320 0.000 1.045 94 D HN 0.746 nan 8.370 nan 0.000 0.495 95 S N 2.194 117.812 115.700 -0.137 0.000 2.423 95 S HA -0.134 4.339 4.470 0.004 0.000 0.231 95 S C 1.121 175.683 174.600 -0.064 0.000 1.014 95 S CA 0.468 58.597 58.200 -0.119 0.000 0.965 95 S CB -0.446 62.699 63.200 -0.093 0.000 0.785 95 S HN 0.516 nan 8.310 nan 0.000 0.495 96 V N 1.757 121.656 119.914 -0.025 0.000 5.830 96 V HA -0.236 3.887 4.120 0.004 0.000 0.274 96 V C 0.799 176.906 176.094 0.022 0.000 0.632 96 V CA 0.951 63.263 62.300 0.021 0.000 0.594 96 V CB -2.986 28.856 31.823 0.032 0.000 0.249 96 V HN 0.604 nan 8.190 nan 0.000 0.697 97 F N 0.817 120.701 119.950 -0.110 0.000 2.154 97 F HA -0.212 4.309 4.527 -0.010 0.000 0.301 97 F C 2.093 177.811 175.800 -0.137 0.000 1.087 97 F CA 2.514 60.440 58.000 -0.123 0.000 1.274 97 F CB 0.061 38.987 39.000 -0.123 0.000 1.009 97 F HN 0.348 nan 8.300 nan 0.000 0.485 98 M N -1.048 118.487 119.600 -0.108 0.000 2.358 98 M HA -0.138 4.345 4.480 0.004 0.000 0.264 98 M C 0.122 175.940 176.300 -0.804 0.000 1.064 98 M CA 1.488 56.559 55.300 -0.383 0.000 1.093 98 M CB -0.906 31.511 32.600 -0.305 0.000 1.401 98 M HN 0.135 nan 8.290 nan 0.000 0.440 99 H N -0.508 118.520 119.070 -0.070 0.000 2.597 99 H HA 0.185 4.745 4.556 0.006 0.000 0.225 99 H C 0.606 175.904 175.328 -0.051 0.000 1.422 99 H CA -0.414 55.604 56.048 -0.050 0.000 1.335 99 H CB 0.252 30.005 29.762 -0.016 0.000 1.783 99 H HN 0.094 nan 8.280 nan 0.000 0.513 100 L N 1.989 123.175 121.223 -0.062 0.000 2.456 100 L HA -0.072 4.270 4.340 0.004 0.000 0.224 100 L C 2.190 179.067 176.870 0.013 0.000 1.148 100 L CA 1.687 56.457 54.840 -0.117 0.000 0.825 100 L CB -0.323 41.559 42.059 -0.295 0.000 0.937 100 L HN 0.418 nan 8.230 nan 0.000 0.450 101 T N -4.250 110.415 114.554 0.186 0.000 3.118 101 T HA -0.081 4.272 4.350 0.004 0.000 0.260 101 T C 1.219 175.990 174.700 0.118 0.000 1.139 101 T CA 0.747 62.988 62.100 0.234 0.000 1.085 101 T CB -0.276 68.708 68.868 0.194 0.000 0.934 101 T HN 0.494 nan 8.240 nan 0.000 0.518 102 E N 1.966 122.214 120.200 0.079 0.000 3.167 102 E HA 0.226 4.579 4.350 0.004 0.000 0.210 102 E C -0.051 176.559 176.600 0.016 0.000 1.004 102 E CA -0.374 56.058 56.400 0.054 0.000 1.256 102 E CB 0.443 30.180 29.700 0.061 0.000 1.193 102 E HN 0.631 nan 8.360 nan 0.000 0.448 103 S N 1.274 116.957 115.700 -0.029 0.000 2.569 103 S HA 0.221 4.693 4.470 0.004 0.000 0.274 103 S C 0.216 174.767 174.600 -0.082 0.000 1.353 103 S CA -0.415 57.736 58.200 -0.081 0.000 1.023 103 S CB 1.045 64.162 63.200 -0.138 0.000 0.876 103 S HN 0.395 nan 8.310 nan 0.000 0.540 104 R N -0.388 120.032 120.500 -0.134 0.000 2.712 104 R HA 0.465 4.807 4.340 0.004 0.000 0.272 104 R C -2.200 173.974 176.300 -0.211 0.000 1.032 104 R CA -0.896 55.119 56.100 -0.140 0.000 0.874 104 R CB 0.412 30.677 30.300 -0.060 0.000 1.256 104 R HN 0.495 nan 8.270 nan 0.000 0.468 105 V N 2.487 122.314 119.914 -0.145 0.000 2.407 105 V HA 0.342 4.465 4.120 0.004 0.000 0.278 105 V C -0.224 175.891 176.094 0.036 0.000 1.037 105 V CA -0.671 61.583 62.300 -0.077 0.000 0.900 105 V CB 0.819 32.628 31.823 -0.023 0.000 0.983 105 V HN 0.561 nan 8.190 nan 0.000 0.459 106 H N 3.100 122.220 119.070 0.083 0.000 2.517 106 H HA 0.503 5.062 4.556 0.006 0.000 0.317 106 H C -0.377 174.896 175.328 -0.091 0.000 1.080 106 H CA -0.715 55.362 56.048 0.048 0.000 1.301 106 H CB 1.776 31.730 29.762 0.320 0.000 1.425 106 H HN 0.411 nan 8.280 nan 0.000 0.471 107 V N 5.546 125.280 119.914 -0.299 0.000 2.370 107 V HA 0.222 4.344 4.120 0.004 0.000 0.279 107 V C -0.434 175.302 176.094 -0.596 0.000 1.029 107 V CA -0.574 61.476 62.300 -0.416 0.000 0.870 107 V CB 0.059 31.658 31.823 -0.374 0.000 0.984 107 V HN 0.610 nan 8.190 nan 0.000 0.451 108 Y N 1.511 121.626 120.300 -0.308 0.000 2.524 108 Y HA 0.445 4.997 4.550 0.003 0.000 0.344 108 Y C 0.196 176.003 175.900 -0.155 0.000 1.012 108 Y CA -0.849 57.138 58.100 -0.188 0.000 1.068 108 Y CB 1.842 40.255 38.460 -0.079 0.000 1.249 108 Y HN 0.546 nan 8.280 nan 0.000 0.468 109 D N 1.582 122.024 120.400 0.070 0.000 2.347 109 D HA 0.008 4.650 4.640 0.004 0.000 0.235 109 D C 0.272 176.586 176.300 0.024 0.000 1.149 109 D CA -0.239 53.756 54.000 -0.009 0.000 0.850 109 D CB 0.660 41.424 40.800 -0.061 0.000 1.061 109 D HN 0.622 nan 8.370 nan 0.000 0.487 110 Y N 1.815 122.132 120.300 0.027 0.000 2.571 110 Y HA -0.044 4.509 4.550 0.004 0.000 0.294 110 Y C 1.919 177.838 175.900 0.031 0.000 1.141 110 Y CA 1.181 59.292 58.100 0.018 0.000 1.308 110 Y CB -0.599 37.879 38.460 0.029 0.000 1.002 110 Y HN 0.283 nan 8.280 nan 0.000 0.551 111 T N -1.657 112.599 114.554 -0.496 0.000 3.014 111 T HA -0.055 4.298 4.350 0.004 0.000 0.263 111 T C 1.040 175.666 174.700 -0.124 0.000 1.078 111 T CA 1.058 62.950 62.100 -0.346 0.000 1.135 111 T CB -0.425 68.200 68.868 -0.404 0.000 0.895 111 T HN 0.606 nan 8.240 nan 0.000 0.480 112 N N -0.344 118.305 118.700 -0.085 0.000 2.082 112 N HA 0.259 5.001 4.740 0.004 0.000 0.228 112 N C 1.335 176.852 175.510 0.012 0.000 1.341 112 N CA 0.376 53.407 53.050 -0.031 0.000 0.873 112 N CB 0.028 38.493 38.487 -0.037 0.000 1.137 112 N HN 0.523 nan 8.380 nan 0.000 0.505 113 G N 0.756 109.581 108.800 0.042 0.000 2.159 113 G HA2 -0.363 3.599 3.960 0.004 0.000 0.256 113 G HA3 -0.363 3.599 3.960 0.004 0.000 0.256 113 G C -0.163 174.877 174.900 0.234 0.000 0.977 113 G CA 0.450 45.608 45.100 0.098 0.000 0.652 113 G HN 0.667 nan 8.290 nan 0.000 0.531 114 K N 0.043 120.539 120.400 0.161 0.000 2.368 114 K HA 0.434 4.757 4.320 0.004 0.000 0.282 114 K C 0.021 176.689 176.600 0.114 0.000 1.035 114 K CA -0.830 55.537 56.287 0.134 0.000 0.973 114 K CB 0.095 32.615 32.500 0.034 0.000 0.957 114 K HN 0.084 nan 8.250 nan 0.000 0.474 115 F N 5.887 125.737 119.950 -0.165 0.000 2.504 115 F HA 0.080 4.609 4.527 0.003 0.000 0.369 115 F C 0.406 176.003 175.800 -0.338 0.000 1.082 115 F CA 0.075 57.724 58.000 -0.584 0.000 1.216 115 F CB 0.436 39.129 39.000 -0.511 0.000 1.108 115 F HN 0.532 nan 8.300 nan 0.000 0.554 116 L N 4.888 125.631 121.223 -0.801 0.000 2.537 116 L HA 0.474 4.816 4.340 0.004 0.000 0.224 116 L C 1.027 177.605 176.870 -0.487 0.000 1.065 116 L CA 0.393 54.954 54.840 -0.466 0.000 0.860 116 L CB -0.151 41.700 42.059 -0.347 0.000 1.086 116 L HN 0.839 nan 8.230 nan 0.000 0.482 117 G N 0.384 108.630 108.800 -0.924 0.000 2.327 117 G HA2 0.410 4.373 3.960 0.004 0.000 0.291 117 G HA3 0.410 4.373 3.960 0.004 0.000 0.291 117 G C -1.584 173.025 174.900 -0.486 0.000 1.290 117 G CA -0.353 44.454 45.100 -0.489 0.000 0.857 117 G HN -0.044 nan 8.290 nan 0.000 0.520 118 M N -1.727 117.816 119.600 -0.095 0.000 2.603 118 M HA 0.787 5.269 4.480 0.004 0.000 0.275 118 M C -1.754 174.533 176.300 -0.022 0.000 1.226 118 M CA -1.091 54.226 55.300 0.029 0.000 0.870 118 M CB 2.207 34.977 32.600 0.285 0.000 1.716 118 M HN 0.632 nan 8.290 nan 0.000 0.482 119 V N 1.959 121.802 119.914 -0.118 0.000 2.443 119 V HA 0.571 4.694 4.120 0.004 0.000 0.293 119 V C -2.352 173.561 176.094 -0.301 0.000 1.021 119 V CA -1.342 60.709 62.300 -0.415 0.000 0.848 119 V CB 1.882 33.272 31.823 -0.721 0.000 0.998 119 V HN 0.712 nan 8.190 nan 0.000 0.424 120 P HA 0.220 nan 4.420 nan 0.000 0.276 120 P C 0.214 177.482 177.300 -0.053 0.000 1.230 120 P CA 0.065 63.139 63.100 -0.043 0.000 0.776 120 P CB 1.030 32.784 31.700 0.089 0.000 0.888 121 T N -0.706 113.821 114.554 -0.046 0.000 3.393 121 T HA 0.538 4.891 4.350 0.004 0.000 0.298 121 T C 0.728 175.381 174.700 -0.079 0.000 1.004 121 T CA 0.260 62.326 62.100 -0.056 0.000 0.956 121 T CB -0.454 68.353 68.868 -0.102 0.000 1.182 121 T HN 0.587 nan 8.240 nan 0.000 0.497 122 A N 1.892 124.690 122.820 -0.037 0.000 5.578 122 A HA -0.180 4.142 4.320 0.004 0.000 0.312 122 A C -0.000 177.579 177.584 -0.008 0.000 1.861 122 A CA 0.888 52.894 52.037 -0.051 0.000 0.719 122 A CB -1.738 17.080 19.000 -0.304 0.000 1.323 122 A HN 1.131 nan 8.150 nan 0.000 0.387 123 F N 2.351 122.207 119.950 -0.157 0.000 2.444 123 F HA 0.480 5.001 4.527 -0.010 0.000 0.360 123 F C 0.971 176.731 175.800 -0.067 0.000 1.106 123 F CA 0.517 58.466 58.000 -0.085 0.000 1.170 123 F CB -0.160 38.810 39.000 -0.050 0.000 1.113 123 F HN 0.980 nan 8.300 nan 0.000 0.521 124 N N 3.749 122.078 118.700 -0.617 0.000 2.667 124 N HA -0.188 4.554 4.740 0.004 0.000 0.263 124 N C -0.114 175.293 175.510 -0.172 0.000 1.038 124 N CA 0.745 53.508 53.050 -0.477 0.000 0.749 124 N CB -0.883 37.206 38.487 -0.663 0.000 0.892 124 N HN 1.004 nan 8.380 nan 0.000 0.546 125 G N 0.952 109.657 108.800 -0.158 0.000 2.491 125 G HA2 0.230 4.192 3.960 0.004 0.000 0.238 125 G HA3 0.230 4.192 3.960 0.004 0.000 0.238 125 G C -0.400 174.431 174.900 -0.116 0.000 1.277 125 G CA -0.205 44.836 45.100 -0.098 0.000 0.851 125 G HN 0.630 nan 8.290 nan 0.000 0.573 126 H N -0.803 118.138 119.070 -0.215 0.000 2.731 126 H HA 0.647 5.202 4.556 -0.001 0.000 0.368 126 H C -0.924 174.361 175.328 -0.070 0.000 1.168 126 H CA -0.666 55.283 56.048 -0.165 0.000 1.181 126 H CB 2.605 32.197 29.762 -0.283 0.000 1.743 126 H HN 0.418 nan 8.280 nan 0.000 0.547 127 V N 1.861 121.940 119.914 0.275 0.000 3.012 127 V HA 0.309 4.432 4.120 0.004 0.000 0.307 127 V C -1.578 174.709 176.094 0.322 0.000 1.166 127 V CA -0.425 62.054 62.300 0.299 0.000 0.974 127 V CB 2.412 34.272 31.823 0.062 0.000 1.040 127 V HN 0.986 nan 8.190 nan 0.000 0.428 128 Q N 3.809 123.734 119.800 0.208 0.000 2.534 128 Q HA 0.783 5.125 4.340 0.004 0.000 0.290 128 Q C -2.126 173.749 176.000 -0.209 0.000 0.991 128 Q CA -0.922 54.863 55.803 -0.030 0.000 0.783 128 Q CB 2.400 31.072 28.738 -0.109 0.000 1.470 128 Q HN 0.488 nan 8.270 nan 0.000 0.406 129 V N 1.719 121.442 119.914 -0.319 0.000 2.532 129 V HA 0.388 4.511 4.120 0.004 0.000 0.295 129 V C 0.267 176.100 176.094 -0.435 0.000 1.041 129 V CA -0.483 61.528 62.300 -0.481 0.000 0.926 129 V CB 1.458 32.938 31.823 -0.572 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.457 130 S N 3.215 118.542 115.700 -0.621 0.000 2.558 130 S HA 0.037 4.509 4.470 0.004 0.000 0.288 130 S C 0.967 175.451 174.600 -0.193 0.000 1.318 130 S CA -0.293 57.653 58.200 -0.425 0.000 1.056 130 S CB 0.231 63.158 63.200 -0.455 0.000 0.853 130 S HN 0.693 nan 8.310 nan 0.000 0.505 131 N N 2.218 120.873 118.700 -0.075 0.000 2.205 131 N HA -0.132 4.611 4.740 0.004 0.000 0.186 131 N C 1.123 176.614 175.510 -0.032 0.000 1.015 131 N CA 1.589 54.614 53.050 -0.042 0.000 0.862 131 N CB -0.542 37.942 38.487 -0.006 0.000 0.986 131 N HN 0.943 nan 8.380 nan 0.000 0.429 132 D N -1.247 119.135 120.400 -0.030 0.000 2.349 132 D HA 0.083 4.725 4.640 0.004 0.000 0.224 132 D C 1.246 177.553 176.300 0.012 0.000 1.029 132 D CA 0.775 54.773 54.000 -0.004 0.000 0.879 132 D CB -0.377 40.424 40.800 0.001 0.000 0.906 132 D HN 0.221 nan 8.370 nan 0.000 0.528 133 G N 0.540 109.325 108.800 -0.026 0.000 2.176 133 G HA2 -0.368 3.594 3.960 0.004 0.000 0.253 133 G HA3 -0.368 3.594 3.960 0.004 0.000 0.253 133 G C 1.116 176.090 174.900 0.124 0.000 0.979 133 G CA 0.492 45.627 45.100 0.059 0.000 0.641 133 G HN 0.462 nan 8.290 nan 0.000 0.530 134 K N -0.624 119.788 120.400 0.020 0.000 2.262 134 K HA 0.128 4.451 4.320 0.004 0.000 0.200 134 K C 0.740 177.341 176.600 0.002 0.000 1.049 134 K CA 0.662 56.971 56.287 0.036 0.000 0.979 134 K CB 0.109 32.619 32.500 0.017 0.000 0.773 134 K HN 0.168 nan 8.250 nan 0.000 0.474 135 K N 0.815 121.143 120.400 -0.121 0.000 2.435 135 K HA 0.427 4.749 4.320 0.004 0.000 0.251 135 K C -0.581 175.807 176.600 -0.354 0.000 0.954 135 K CA -0.583 55.600 56.287 -0.172 0.000 0.820 135 K CB 2.204 34.606 32.500 -0.164 0.000 1.292 135 K HN -0.084 nan 8.250 nan 0.000 0.436 136 I N 2.374 122.834 120.570 -0.182 0.000 2.336 136 I HA 0.307 4.479 4.170 0.004 0.000 0.292 136 I C -0.520 175.598 176.117 0.002 0.000 0.991 136 I CA -0.851 60.318 61.300 -0.219 0.000 1.227 136 I CB 0.692 38.617 38.000 -0.126 0.000 1.366 136 I HN 0.364 nan 8.210 nan 0.000 0.466 137 Y N 4.060 124.414 120.300 0.090 0.000 2.328 137 Y HA 0.426 4.978 4.550 0.003 0.000 0.337 137 Y C 0.815 176.930 175.900 0.358 0.000 1.008 137 Y CA -0.971 57.272 58.100 0.239 0.000 1.129 137 Y CB 1.722 40.280 38.460 0.163 0.000 1.185 137 Y HN 0.506 nan 8.280 nan 0.000 0.476 138 T N 1.393 116.249 114.554 0.504 0.000 2.932 138 T HA 0.672 5.024 4.350 0.004 0.000 0.289 138 T C -0.707 174.052 174.700 0.098 0.000 1.039 138 T CA -1.024 61.237 62.100 0.269 0.000 1.024 138 T CB 2.136 71.076 68.868 0.120 0.000 1.090 138 T HN 0.708 nan 8.240 nan 0.000 0.496 139 M N 2.143 121.563 119.600 -0.300 0.000 2.327 139 M HA 0.602 5.084 4.480 0.004 0.000 0.298 139 M C -1.118 175.056 176.300 -0.211 0.000 1.065 139 M CA -0.164 54.897 55.300 -0.400 0.000 0.916 139 M CB 1.966 33.941 32.600 -1.041 0.000 1.630 139 M HN 1.033 nan 8.290 nan 0.000 0.442 140 T N 1.567 116.050 114.554 -0.119 0.000 2.711 140 T HA 0.621 4.973 4.350 0.004 0.000 0.302 140 T C -1.534 173.086 174.700 -0.134 0.000 1.373 140 T CA -0.320 61.701 62.100 -0.132 0.000 1.000 140 T CB 2.185 70.934 68.868 -0.199 0.000 1.483 140 T HN 0.694 nan 8.240 nan 0.000 0.499 141 T N 2.065 116.526 114.554 -0.155 0.000 2.848 141 T HA 0.691 5.044 4.350 0.004 0.000 0.285 141 T C -1.579 172.957 174.700 -0.272 0.000 0.995 141 T CA -0.233 61.797 62.100 -0.117 0.000 0.970 141 T CB 0.562 69.468 68.868 0.062 0.000 0.976 141 T HN 0.438 nan 8.240 nan 0.000 0.441 142 Y N 1.468 121.738 120.300 -0.050 0.000 2.528 142 Y HA 0.550 5.104 4.550 0.007 0.000 0.335 142 Y C 0.898 176.664 175.900 -0.224 0.000 1.093 142 Y CA -1.011 57.065 58.100 -0.042 0.000 1.134 142 Y CB 1.484 39.927 38.460 -0.027 0.000 1.253 142 Y HN 0.574 nan 8.280 nan 0.000 0.478 143 H N 0.168 119.314 119.070 0.126 0.000 2.747 143 H HA 0.208 4.764 4.556 -0.000 0.000 0.371 143 H C -0.007 175.352 175.328 0.051 0.000 1.161 143 H CA -0.638 55.442 56.048 0.053 0.000 1.167 143 H CB 2.162 31.916 29.762 -0.014 0.000 1.732 143 H HN 0.799 nan 8.280 nan 0.000 0.544 144 E N 0.732 121.017 120.200 0.141 0.000 2.130 144 E HA -0.142 4.210 4.350 0.004 0.000 0.196 144 E C 0.576 177.214 176.600 0.063 0.000 0.998 144 E CA 1.019 57.460 56.400 0.070 0.000 0.806 144 E CB 0.343 30.067 29.700 0.041 0.000 0.738 144 E HN 0.212 nan 8.360 nan 0.000 0.459 145 R N -0.406 120.136 120.500 0.070 0.000 2.690 145 R HA 0.279 4.621 4.340 0.004 0.000 0.419 145 R C 0.708 177.023 176.300 0.026 0.000 1.090 145 R CA -0.133 55.989 56.100 0.037 0.000 1.064 145 R CB 0.114 30.421 30.300 0.013 0.000 1.391 145 R HN 0.209 nan 8.270 nan 0.000 0.586 146 I N -0.834 119.776 120.570 0.068 0.000 4.713 146 I HA -0.467 3.705 4.170 0.004 0.000 0.044 146 I C 1.352 177.395 176.117 -0.124 0.000 0.627 146 I CA 2.484 63.804 61.300 0.033 0.000 0.714 146 I CB -1.459 36.555 38.000 0.024 0.000 0.668 146 I HN 0.241 nan 8.210 nan 0.000 0.156 147 T N 0.361 114.831 114.554 -0.139 0.000 3.086 147 T HA 0.346 4.698 4.350 0.004 0.000 0.250 147 T C 0.382 174.954 174.700 -0.213 0.000 1.074 147 T CA 0.301 62.272 62.100 -0.215 0.000 0.988 147 T CB -0.059 68.728 68.868 -0.134 0.000 0.988 147 T HN 0.749 nan 8.240 nan 0.000 0.530 148 R N -0.707 119.701 120.500 -0.153 0.000 2.752 148 R HA 0.669 5.012 4.340 0.004 0.000 0.271 148 R C -0.131 176.158 176.300 -0.018 0.000 1.026 148 R CA -0.583 55.456 56.100 -0.103 0.000 0.901 148 R CB 0.567 30.833 30.300 -0.058 0.000 1.243 148 R HN 0.367 nan 8.270 nan 0.000 0.463 149 G N 0.989 109.801 108.800 0.021 0.000 2.710 149 G HA2 -0.185 3.778 3.960 0.004 0.000 0.668 149 G HA3 -0.185 3.778 3.960 0.004 0.000 0.668 149 G C -1.207 173.779 174.900 0.144 0.000 1.320 149 G CA -0.224 44.916 45.100 0.067 0.000 0.860 149 G HN 0.837 nan 8.290 nan 0.000 0.538 150 K N 0.025 120.479 120.400 0.091 0.000 2.448 150 K HA 0.329 4.651 4.320 0.004 0.000 0.278 150 K C 0.889 177.504 176.600 0.024 0.000 1.009 150 K CA -0.101 56.224 56.287 0.064 0.000 0.995 150 K CB 0.365 32.876 32.500 0.019 0.000 0.917 150 K HN 0.689 nan 8.250 nan 0.000 0.481 151 R N 2.026 122.484 120.500 -0.071 0.000 2.357 151 R HA 0.150 4.492 4.340 0.004 0.000 0.296 151 R C -1.136 175.049 176.300 -0.192 0.000 1.052 151 R CA -0.210 55.665 56.100 -0.376 0.000 0.988 151 R CB 0.943 31.048 30.300 -0.325 0.000 1.025 151 R HN 0.551 nan 8.270 nan 0.000 0.469 152 S N 3.360 118.957 115.700 -0.170 0.000 2.733 152 S HA 0.201 4.673 4.470 0.004 0.000 0.307 152 S C -1.535 173.070 174.600 0.008 0.000 1.127 152 S CA -0.897 57.281 58.200 -0.036 0.000 1.097 152 S CB 1.318 64.538 63.200 0.034 0.000 1.003 152 S HN 0.566 nan 8.310 nan 0.000 0.477 153 D N 2.618 123.002 120.400 -0.026 0.000 2.256 153 D HA 0.522 5.164 4.640 0.004 0.000 0.250 153 D C 0.045 176.363 176.300 0.029 0.000 1.093 153 D CA -0.108 53.885 54.000 -0.012 0.000 0.882 153 D CB 1.521 42.291 40.800 -0.050 0.000 1.185 153 D HN 0.380 nan 8.370 nan 0.000 0.437 154 V N -0.829 119.124 119.914 0.065 0.000 3.114 154 V HA 0.655 4.777 4.120 0.004 0.000 0.308 154 V C -0.732 175.427 176.094 0.108 0.000 1.168 154 V CA -0.919 61.452 62.300 0.118 0.000 1.015 154 V CB 1.895 33.854 31.823 0.226 0.000 1.050 154 V HN 0.186 nan 8.190 nan 0.000 0.433 155 V N 2.335 122.340 119.914 0.151 0.000 2.472 155 V HA 0.550 4.672 4.120 0.004 0.000 0.290 155 V C 0.013 176.275 176.094 0.280 0.000 1.037 155 V CA -0.247 62.175 62.300 0.205 0.000 0.908 155 V CB 1.432 33.383 31.823 0.212 0.000 0.985 155 V HN 1.044 nan 8.190 nan 0.000 0.454 156 E N 2.888 123.324 120.200 0.393 0.000 2.195 156 E HA 0.581 4.934 4.350 0.004 0.000 0.271 156 E C -1.404 175.509 176.600 0.521 0.000 0.923 156 E CA -0.732 55.973 56.400 0.509 0.000 0.790 156 E CB 2.610 32.792 29.700 0.803 0.000 1.155 156 E HN 0.411 nan 8.360 nan 0.000 0.402 157 V N 2.776 122.867 119.914 0.294 0.000 2.370 157 V HA 0.307 4.429 4.120 0.004 0.000 0.279 157 V C -0.989 175.157 176.094 0.087 0.000 1.029 157 V CA -0.692 61.783 62.300 0.292 0.000 0.870 157 V CB 0.247 32.167 31.823 0.163 0.000 0.984 157 V HN 0.594 nan 8.190 nan 0.000 0.451 158 W N 1.863 123.205 121.300 0.070 0.000 2.666 158 W HA 0.476 5.138 4.660 0.004 0.000 0.334 158 W C -0.056 176.467 176.519 0.007 0.000 1.051 158 W CA -0.899 56.472 57.345 0.044 0.000 1.224 158 W CB 1.168 30.690 29.460 0.103 0.000 1.405 158 W HN 0.559 nan 8.180 nan 0.000 0.513 159 D N 1.183 121.694 120.400 0.186 0.000 2.383 159 D HA 0.328 4.971 4.640 0.004 0.000 0.252 159 D C 1.074 177.482 176.300 0.181 0.000 1.166 159 D CA 0.457 54.535 54.000 0.130 0.000 0.879 159 D CB 1.513 42.361 40.800 0.080 0.000 1.164 159 D HN 0.426 nan 8.370 nan 0.000 0.462 160 A N 3.718 126.625 122.820 0.145 0.000 1.930 160 A HA -0.147 4.175 4.320 0.004 0.000 0.217 160 A C 1.667 179.360 177.584 0.182 0.000 1.175 160 A CA 1.224 53.376 52.037 0.191 0.000 0.627 160 A CB -0.163 18.991 19.000 0.258 0.000 0.815 160 A HN 0.656 nan 8.150 nan 0.000 0.443 161 D N -0.665 119.811 120.400 0.128 0.000 2.213 161 D HA -0.006 4.636 4.640 0.004 0.000 0.205 161 D C 1.617 177.973 176.300 0.094 0.000 0.961 161 D CA 0.796 54.850 54.000 0.089 0.000 0.853 161 D CB -0.032 40.802 40.800 0.057 0.000 0.967 161 D HN 0.204 nan 8.370 nan 0.000 0.496 162 K N 0.289 120.753 120.400 0.108 0.000 2.379 162 K HA 0.189 4.511 4.320 0.004 0.000 0.194 162 K C 0.675 177.375 176.600 0.167 0.000 1.031 162 K CA -0.170 56.184 56.287 0.112 0.000 1.037 162 K CB 0.684 33.234 32.500 0.083 0.000 0.824 162 K HN 0.146 nan 8.250 nan 0.000 0.516 163 L N 2.560 123.916 121.223 0.222 0.000 3.660 163 L HA -0.219 4.124 4.340 0.004 0.000 0.440 163 L C -0.261 176.925 176.870 0.526 0.000 1.262 163 L CA 0.744 55.788 54.840 0.339 0.000 0.837 163 L CB -2.245 39.945 42.059 0.218 0.000 1.689 163 L HN 0.226 nan 8.230 nan 0.000 0.890 164 T N -3.203 111.604 114.554 0.422 0.000 2.912 164 T HA 0.589 4.942 4.350 0.004 0.000 0.288 164 T C -0.466 174.096 174.700 -0.231 0.000 1.030 164 T CA -0.791 61.423 62.100 0.191 0.000 1.020 164 T CB 2.324 71.228 68.868 0.060 0.000 1.056 164 T HN 0.142 nan 8.240 nan 0.000 0.480 165 F N 1.618 120.962 119.950 -1.010 0.000 2.495 165 F HA 0.353 4.882 4.527 0.003 0.000 0.365 165 F C 1.014 176.470 175.800 -0.574 0.000 1.090 165 F CA -0.260 56.918 58.000 -1.370 0.000 1.235 165 F CB 0.698 38.961 39.000 -1.229 0.000 1.119 165 F HN 0.834 nan 8.300 nan 0.000 0.562 166 E N 3.091 122.482 120.200 -1.348 0.000 2.357 166 E HA 0.133 4.485 4.350 0.004 0.000 0.202 166 E C -0.409 175.545 176.600 -1.076 0.000 0.855 166 E CA -0.128 55.735 56.400 -0.895 0.000 1.048 166 E CB 0.633 30.078 29.700 -0.425 0.000 1.037 166 E HN 0.471 nan 8.360 nan 0.000 0.499 167 K N 1.022 120.719 120.400 -1.173 0.000 2.542 167 K HA 0.205 4.528 4.320 0.004 0.000 0.259 167 K C -1.855 174.647 176.600 -0.163 0.000 0.932 167 K CA -0.403 55.572 56.287 -0.521 0.000 0.820 167 K CB 2.431 34.802 32.500 -0.215 0.000 1.345 167 K HN -0.106 nan 8.250 nan 0.000 0.432 168 E N 4.661 124.967 120.200 0.176 0.000 2.166 168 E HA 0.369 4.721 4.350 0.004 0.000 0.275 168 E C -1.120 175.570 176.600 0.150 0.000 0.941 168 E CA -0.677 55.892 56.400 0.281 0.000 0.784 168 E CB 1.036 30.928 29.700 0.321 0.000 1.115 168 E HN 0.461 nan 8.360 nan 0.000 0.399 169 I N 3.340 123.998 120.570 0.146 0.000 2.362 169 I HA 0.188 4.360 4.170 0.004 0.000 0.289 169 I C -0.274 175.908 176.117 0.108 0.000 0.994 169 I CA -0.700 60.666 61.300 0.111 0.000 1.158 169 I CB 1.934 39.995 38.000 0.102 0.000 1.315 169 I HN 0.411 nan 8.210 nan 0.000 0.451 170 S N 7.124 122.872 115.700 0.080 0.000 2.528 170 S HA 0.488 4.961 4.470 0.004 0.000 0.277 170 S C -0.083 174.513 174.600 -0.007 0.000 1.297 170 S CA -0.448 57.776 58.200 0.039 0.000 1.052 170 S CB 0.490 63.702 63.200 0.020 0.000 0.917 170 S HN 0.327 nan 8.310 nan 0.000 0.492 171 L N 4.094 125.274 121.223 -0.071 0.000 2.322 171 L HA 0.564 4.906 4.340 0.004 0.000 0.269 171 L C -2.076 174.620 176.870 -0.291 0.000 1.012 171 L CA -2.641 52.051 54.840 -0.246 0.000 0.815 171 L CB 0.858 42.832 42.059 -0.142 0.000 1.295 171 L HN 0.364 nan 8.230 nan 0.000 0.438 172 P HA 0.105 nan 4.420 nan 0.000 0.269 172 P C -2.509 174.695 177.300 -0.161 0.000 1.209 172 P CA -1.365 61.568 63.100 -0.278 0.000 0.776 172 P CB -0.135 31.377 31.700 -0.315 0.000 0.876 173 P HA 0.080 nan 4.420 nan 0.000 0.225 173 P C 0.102 177.384 177.300 -0.030 0.000 1.768 173 P CA 0.290 63.353 63.100 -0.062 0.000 0.943 173 P CB -0.607 31.063 31.700 -0.050 0.000 1.936 174 K N 0.011 120.393 120.400 -0.031 0.000 2.702 174 K HA 0.170 4.492 4.320 0.004 0.000 0.182 174 K C 0.167 176.776 176.600 0.016 0.000 1.167 174 K CA -0.747 55.545 56.287 0.009 0.000 1.128 174 K CB 0.091 32.601 32.500 0.018 0.000 0.838 174 K HN -0.043 nan 8.250 nan 0.000 0.491 175 R N 0.489 120.982 120.500 -0.012 0.000 2.679 175 R HA 0.191 4.533 4.340 0.004 0.000 0.268 175 R C 0.061 176.357 176.300 -0.008 0.000 1.044 175 R CA -0.530 55.551 56.100 -0.031 0.000 1.105 175 R CB 0.426 30.679 30.300 -0.078 0.000 0.989 175 R HN 0.027 nan 8.270 nan 0.000 0.447 176 V N 3.172 123.067 119.914 -0.032 0.000 2.540 176 V HA -0.008 4.114 4.120 0.004 0.000 0.297 176 V C -0.367 175.748 176.094 0.035 0.000 1.024 176 V CA 0.556 62.888 62.300 0.052 0.000 1.105 176 V CB 0.266 32.110 31.823 0.036 0.000 0.938 176 V HN 0.840 nan 8.190 nan 0.000 0.482 177 Q N 5.421 125.314 119.800 0.155 0.000 2.347 177 Q HA 0.714 5.056 4.340 0.004 0.000 0.262 177 Q C 0.093 176.235 176.000 0.237 0.000 0.980 177 Q CA 0.108 56.027 55.803 0.194 0.000 0.867 177 Q CB 1.782 30.678 28.738 0.262 0.000 1.242 177 Q HN 1.074 nan 8.270 nan 0.000 0.453 178 G N 1.051 110.009 108.800 0.264 0.000 2.356 178 G HA2 0.333 4.295 3.960 0.004 0.000 0.294 178 G HA3 0.333 4.295 3.960 0.004 0.000 0.294 178 G C -1.490 173.550 174.900 0.234 0.000 1.423 178 G CA -1.088 44.178 45.100 0.277 0.000 0.806 178 G HN 0.526 nan 8.290 nan 0.000 0.527 179 L N -1.000 120.314 121.223 0.152 0.000 2.473 179 L HA 0.471 4.814 4.340 0.004 0.000 0.268 179 L C 0.310 177.152 176.870 -0.046 0.000 1.215 179 L CA -0.400 54.408 54.840 -0.053 0.000 0.823 179 L CB 0.287 42.212 42.059 -0.222 0.000 1.099 179 L HN 0.413 nan 8.230 nan 0.000 0.483 180 N N 1.974 120.522 118.700 -0.253 0.000 3.254 180 N HA 0.082 4.825 4.740 0.004 0.000 0.308 180 N C -0.974 174.498 175.510 -0.063 0.000 1.281 180 N CA 0.088 53.005 53.050 -0.222 0.000 1.212 180 N CB -0.484 37.805 38.487 -0.329 0.000 1.478 180 N HN 0.581 nan 8.380 nan 0.000 0.548 181 Y N 0.655 121.050 120.300 0.158 0.000 2.511 181 Y HA -0.066 4.480 4.550 -0.005 0.000 0.332 181 Y C 1.757 177.762 175.900 0.175 0.000 1.177 181 Y CA -0.264 57.952 58.100 0.194 0.000 1.422 181 Y CB 0.700 39.308 38.460 0.246 0.000 1.271 181 Y HN 0.215 nan 8.280 nan 0.000 0.550 182 D N 2.738 123.321 120.400 0.304 0.000 2.149 182 D HA -0.191 4.451 4.640 0.004 0.000 0.194 182 D C 2.154 178.568 176.300 0.191 0.000 1.001 182 D CA 1.786 55.915 54.000 0.216 0.000 0.849 182 D CB -0.457 40.447 40.800 0.173 0.000 0.939 182 D HN 0.899 nan 8.370 nan 0.000 0.449 183 G N -0.064 108.845 108.800 0.182 0.000 2.625 183 G HA2 -0.110 3.852 3.960 0.004 0.000 0.214 183 G HA3 -0.110 3.852 3.960 0.004 0.000 0.214 183 G C 1.497 176.390 174.900 -0.012 0.000 1.132 183 G CA 0.019 45.162 45.100 0.071 0.000 0.782 183 G HN 0.279 nan 8.290 nan 0.000 0.538 184 L N -1.354 119.910 121.223 0.068 0.000 2.492 184 L HA 0.350 4.692 4.340 0.004 0.000 0.223 184 L C 0.175 177.095 176.870 0.083 0.000 1.132 184 L CA 0.102 54.927 54.840 -0.025 0.000 0.850 184 L CB 0.230 42.323 42.059 0.057 0.000 0.966 184 L HN 0.174 nan 8.230 nan 0.000 0.454 185 F N 0.932 120.860 119.950 -0.036 0.000 3.287 185 F HA 0.449 4.979 4.527 0.005 0.000 0.379 185 F C -0.439 175.363 175.800 0.002 0.000 1.268 185 F CA -0.781 57.203 58.000 -0.027 0.000 1.220 185 F CB 0.357 39.381 39.000 0.041 0.000 1.687 185 F HN -0.245 nan 8.300 nan 0.000 0.648 186 R N 2.828 123.173 120.500 -0.258 0.000 3.045 186 R HA 0.616 4.959 4.340 0.004 0.000 0.245 186 R C -1.098 175.037 176.300 -0.275 0.000 1.333 186 R CA -0.803 55.157 56.100 -0.233 0.000 1.036 186 R CB 2.026 32.241 30.300 -0.141 0.000 1.340 186 R HN 0.707 nan 8.270 nan 0.000 0.488 187 Q N -0.798 118.908 119.800 -0.158 0.000 2.511 187 Q HA 0.422 4.765 4.340 0.004 0.000 0.289 187 Q C -0.858 175.127 176.000 -0.024 0.000 1.021 187 Q CA -0.912 54.833 55.803 -0.098 0.000 0.785 187 Q CB 1.652 30.360 28.738 -0.049 0.000 1.472 187 Q HN 0.618 nan 8.270 nan 0.000 0.411 188 T N -1.176 113.404 114.554 0.043 0.000 2.856 188 T HA 0.082 4.434 4.350 0.004 0.000 0.306 188 T C 1.009 175.753 174.700 0.073 0.000 1.062 188 T CA 0.399 62.562 62.100 0.105 0.000 1.083 188 T CB 0.690 69.683 68.868 0.208 0.000 0.984 188 T HN 0.615 nan 8.240 nan 0.000 0.542 189 T N 1.477 116.080 114.554 0.081 0.000 2.759 189 T HA -0.140 4.212 4.350 0.004 0.000 0.269 189 T C 1.555 176.285 174.700 0.050 0.000 1.042 189 T CA 1.827 63.965 62.100 0.062 0.000 1.140 189 T CB -0.590 68.321 68.868 0.071 0.000 0.864 189 T HN 0.942 nan 8.240 nan 0.000 0.455 190 D N 0.366 120.800 120.400 0.058 0.000 2.363 190 D HA 0.155 4.797 4.640 0.004 0.000 0.226 190 D C 1.520 177.824 176.300 0.006 0.000 1.020 190 D CA 0.813 54.834 54.000 0.034 0.000 0.892 190 D CB -0.810 40.015 40.800 0.041 0.000 0.900 190 D HN 0.466 nan 8.370 nan 0.000 0.531 191 G N 0.627 109.434 108.800 0.011 0.000 2.184 191 G HA2 -0.346 3.617 3.960 0.004 0.000 0.264 191 G HA3 -0.346 3.617 3.960 0.004 0.000 0.264 191 G C 1.214 176.071 174.900 -0.071 0.000 0.975 191 G CA 0.512 45.611 45.100 -0.000 0.000 0.642 191 G HN 0.351 nan 8.290 nan 0.000 0.536 192 K N -0.802 119.501 120.400 -0.162 0.000 2.305 192 K HA 0.289 4.611 4.320 0.004 0.000 0.199 192 K C 0.395 176.499 176.600 -0.827 0.000 1.047 192 K CA 0.614 56.616 56.287 -0.474 0.000 0.976 192 K CB 0.161 32.319 32.500 -0.571 0.000 0.765 192 K HN 0.456 nan 8.250 nan 0.000 0.474 193 F N 0.186 120.107 119.950 -0.047 0.000 2.540 193 F HA 0.425 4.954 4.527 0.003 0.000 0.317 193 F C 0.223 175.939 175.800 -0.140 0.000 1.104 193 F CA -1.034 56.914 58.000 -0.088 0.000 0.913 193 F CB 1.447 40.411 39.000 -0.060 0.000 1.170 193 F HN -0.315 nan 8.300 nan 0.000 0.450 194 I N 3.393 123.944 120.570 -0.032 0.000 2.396 194 I HA 0.415 4.587 4.170 0.004 0.000 0.292 194 I C -0.819 175.232 176.117 -0.109 0.000 0.999 194 I CA -0.713 60.493 61.300 -0.155 0.000 1.310 194 I CB 1.276 39.121 38.000 -0.258 0.000 1.404 194 I HN 0.221 nan 8.210 nan 0.000 0.496 195 V N 7.373 127.170 119.914 -0.195 0.000 2.443 195 V HA 0.478 4.600 4.120 0.004 0.000 0.293 195 V C -0.410 175.559 176.094 -0.207 0.000 1.021 195 V CA -0.602 61.531 62.300 -0.279 0.000 0.848 195 V CB 1.436 32.916 31.823 -0.573 0.000 0.998 195 V HN 0.543 nan 8.190 nan 0.000 0.424 196 L N 2.236 123.394 121.223 -0.108 0.000 2.350 196 L HA 0.893 5.236 4.340 0.004 0.000 0.260 196 L C -0.642 176.175 176.870 -0.087 0.000 1.015 196 L CA -0.987 53.852 54.840 -0.000 0.000 0.821 196 L CB 1.895 44.064 42.059 0.185 0.000 1.370 196 L HN 0.467 nan 8.230 nan 0.000 0.416 197 Q N 1.690 121.398 119.800 -0.155 0.000 2.267 197 Q HA 0.468 4.810 4.340 0.004 0.000 0.255 197 Q C -1.167 174.758 176.000 -0.124 0.000 0.923 197 Q CA 0.242 55.898 55.803 -0.244 0.000 0.925 197 Q CB 0.876 29.267 28.738 -0.578 0.000 1.195 197 Q HN 0.728 nan 8.270 nan 0.000 0.417 198 N N 1.808 120.490 118.700 -0.030 0.000 2.430 198 N HA 0.799 5.542 4.740 0.004 0.000 0.298 198 N C -1.578 174.018 175.510 0.145 0.000 1.130 198 N CA -0.366 52.716 53.050 0.053 0.000 0.894 198 N CB 1.964 40.498 38.487 0.077 0.000 1.209 198 N HN 0.625 nan 8.380 nan 0.000 0.503 199 A N -0.102 122.816 122.820 0.163 0.000 2.456 199 A HA 0.433 4.755 4.320 0.004 0.000 0.288 199 A C 0.174 177.837 177.584 0.131 0.000 1.042 199 A CA -0.549 51.614 52.037 0.210 0.000 0.738 199 A CB 0.512 19.711 19.000 0.331 0.000 1.266 199 A HN 0.614 nan 8.150 nan 0.000 0.407 200 S N 1.680 117.441 115.700 0.101 0.000 2.559 200 S HA 0.217 4.689 4.470 0.004 0.000 0.226 200 S C -0.650 173.983 174.600 0.056 0.000 1.030 200 S CA 0.543 58.785 58.200 0.070 0.000 0.956 200 S CB -0.356 62.877 63.200 0.055 0.000 0.900 200 S HN 0.582 nan 8.310 nan 0.000 0.510 201 P HA 0.501 nan 4.420 nan 0.000 0.267 201 P C 0.259 177.603 177.300 0.073 0.000 1.289 201 P CA -0.016 63.123 63.100 0.064 0.000 0.866 201 P CB 0.034 31.755 31.700 0.036 0.000 1.309 202 A N 1.503 124.362 122.820 0.064 0.000 2.565 202 A HA 0.327 4.650 4.320 0.004 0.000 0.237 202 A C 0.757 178.407 177.584 0.111 0.000 1.053 202 A CA 0.421 52.501 52.037 0.071 0.000 0.755 202 A CB -0.347 18.686 19.000 0.056 0.000 0.980 202 A HN 0.380 nan 8.150 nan 0.000 0.506 203 T N 0.450 115.086 114.554 0.137 0.000 2.875 203 T HA 0.685 5.038 4.350 0.004 0.000 0.284 203 T C 0.021 174.806 174.700 0.141 0.000 0.995 203 T CA 0.120 62.339 62.100 0.198 0.000 1.060 203 T CB 0.993 70.057 68.868 0.327 0.000 0.967 203 T HN 1.708 nan 8.240 nan 0.000 0.476 204 S N 2.048 117.824 115.700 0.127 0.000 2.625 204 S HA 0.691 5.163 4.470 0.004 0.000 0.271 204 S C -1.106 173.539 174.600 0.074 0.000 1.161 204 S CA -1.159 57.100 58.200 0.098 0.000 0.820 204 S CB 0.872 64.129 63.200 0.095 0.000 1.137 204 S HN 0.786 nan 8.310 nan 0.000 0.470 205 I N 1.332 121.941 120.570 0.066 0.000 2.377 205 I HA 0.563 4.735 4.170 0.004 0.000 0.293 205 I C 0.742 176.880 176.117 0.034 0.000 0.987 205 I CA -0.572 60.740 61.300 0.020 0.000 1.185 205 I CB 1.635 39.650 38.000 0.024 0.000 1.341 205 I HN 0.925 nan 8.210 nan 0.000 0.455 206 G N 7.072 115.897 108.800 0.043 0.000 2.377 206 G HA2 0.612 4.574 3.960 0.004 0.000 0.299 206 G HA3 0.612 4.574 3.960 0.004 0.000 0.299 206 G C -0.605 174.244 174.900 -0.085 0.000 1.150 206 G CA -0.338 44.821 45.100 0.098 0.000 0.847 206 G HN 0.335 nan 8.290 nan 0.000 0.501 207 I N 2.141 122.520 120.570 -0.318 0.000 2.406 207 I HA 0.305 4.477 4.170 0.004 0.000 0.290 207 I C -0.341 175.608 176.117 -0.280 0.000 0.999 207 I CA -0.933 60.210 61.300 -0.262 0.000 1.124 207 I CB 1.466 39.298 38.000 -0.280 0.000 1.289 207 I HN 0.050 nan 8.210 nan 0.000 0.441 208 V N 5.145 125.034 119.914 -0.042 0.000 2.417 208 V HA 0.268 4.390 4.120 0.004 0.000 0.291 208 V C -0.023 176.153 176.094 0.137 0.000 1.024 208 V CA -0.683 61.638 62.300 0.035 0.000 0.861 208 V CB 2.104 33.962 31.823 0.059 0.000 0.985 208 V HN 0.630 nan 8.190 nan 0.000 0.436 209 D N 4.110 124.597 120.400 0.144 0.000 2.365 209 D HA 0.158 4.801 4.640 0.004 0.000 0.237 209 D C 0.925 177.187 176.300 -0.064 0.000 1.190 209 D CA 0.024 54.090 54.000 0.110 0.000 0.867 209 D CB 1.879 42.781 40.800 0.170 0.000 1.050 209 D HN 0.257 nan 8.370 nan 0.000 0.491 210 V N 4.598 124.398 119.914 -0.190 0.000 2.295 210 V HA -0.245 3.877 4.120 0.004 0.000 0.246 210 V C 2.510 178.538 176.094 -0.111 0.000 1.049 210 V CA 2.099 64.296 62.300 -0.171 0.000 1.024 210 V CB -0.699 31.002 31.823 -0.202 0.000 0.648 210 V HN 0.697 nan 8.190 nan 0.000 0.447 211 A N -0.296 122.441 122.820 -0.138 0.000 1.908 211 A HA -0.249 4.074 4.320 0.004 0.000 0.218 211 A C 2.282 179.838 177.584 -0.048 0.000 1.181 211 A CA 2.060 54.045 52.037 -0.087 0.000 0.627 211 A CB -0.399 18.539 19.000 -0.103 0.000 0.818 211 A HN 0.553 nan 8.150 nan 0.000 0.445 212 K N -1.894 118.484 120.400 -0.035 0.000 2.305 212 K HA 0.182 4.504 4.320 0.004 0.000 0.199 212 K C 1.014 177.617 176.600 0.004 0.000 1.047 212 K CA 0.490 56.775 56.287 -0.004 0.000 0.976 212 K CB -0.069 32.442 32.500 0.019 0.000 0.765 212 K HN 0.686 nan 8.250 nan 0.000 0.474 213 G N 2.641 111.439 108.800 -0.003 0.000 2.221 213 G HA2 -0.202 3.761 3.960 0.004 0.000 0.265 213 G HA3 -0.202 3.761 3.960 0.004 0.000 0.265 213 G C -0.794 174.132 174.900 0.043 0.000 1.041 213 G CA 0.329 45.435 45.100 0.011 0.000 0.807 213 G HN 0.253 nan 8.290 nan 0.000 0.502 214 D N -1.548 118.886 120.400 0.057 0.000 2.527 214 D HA 0.492 5.134 4.640 0.004 0.000 0.233 214 D C -0.323 176.059 176.300 0.138 0.000 1.063 214 D CA -0.631 53.426 54.000 0.095 0.000 0.880 214 D CB 1.020 41.867 40.800 0.078 0.000 1.457 214 D HN 0.100 nan 8.370 nan 0.000 0.475 215 Y N 1.520 121.843 120.300 0.039 0.000 2.335 215 Y HA 0.193 4.745 4.550 0.003 0.000 0.331 215 Y C 0.757 176.681 175.900 0.041 0.000 1.094 215 Y CA 0.142 58.266 58.100 0.040 0.000 1.253 215 Y CB 0.668 39.147 38.460 0.031 0.000 1.203 215 Y HN 0.144 nan 8.280 nan 0.000 0.508 216 V N 4.124 123.805 119.914 -0.387 0.000 2.450 216 V HA 0.055 4.178 4.120 0.004 0.000 0.222 216 V C -0.054 175.884 176.094 -0.260 0.000 1.102 216 V CA 1.169 63.323 62.300 -0.243 0.000 1.102 216 V CB -0.291 31.395 31.823 -0.228 0.000 0.715 216 V HN 0.859 nan 8.190 nan 0.000 0.491 217 E N -0.885 119.069 120.200 -0.409 0.000 2.416 217 E HA 0.238 4.590 4.350 0.004 0.000 0.280 217 E C -2.088 174.428 176.600 -0.141 0.000 1.055 217 E CA -0.875 55.436 56.400 -0.147 0.000 0.825 217 E CB 1.064 30.746 29.700 -0.029 0.000 1.312 217 E HN 0.201 nan 8.360 nan 0.000 0.452 218 D N 0.732 121.182 120.400 0.083 0.000 2.414 218 D HA 0.171 4.813 4.640 0.004 0.000 0.242 218 D C -0.174 176.147 176.300 0.035 0.000 1.129 218 D CA -0.139 53.920 54.000 0.100 0.000 0.885 218 D CB 1.400 42.280 40.800 0.133 0.000 1.198 218 D HN 0.231 nan 8.370 nan 0.000 0.437 219 V N 2.868 122.807 119.914 0.042 0.000 2.267 219 V HA 0.027 4.149 4.120 0.004 0.000 0.254 219 V C 1.695 177.823 176.094 0.056 0.000 1.144 219 V CA -0.091 62.237 62.300 0.047 0.000 0.992 219 V CB -0.026 31.854 31.823 0.096 0.000 1.199 219 V HN 0.699 nan 8.190 nan 0.000 0.493 220 T N 0.620 115.199 114.554 0.043 0.000 3.035 220 T HA -0.079 4.274 4.350 0.004 0.000 0.268 220 T C 1.908 176.629 174.700 0.036 0.000 1.109 220 T CA 0.954 63.081 62.100 0.044 0.000 1.119 220 T CB 0.021 68.911 68.868 0.036 0.000 0.900 220 T HN 0.611 nan 8.240 nan 0.000 0.503 221 A N 1.558 124.392 122.820 0.025 0.000 2.076 221 A HA 0.349 4.671 4.320 0.004 0.000 0.220 221 A C 2.442 180.042 177.584 0.028 0.000 1.160 221 A CA 1.340 53.386 52.037 0.014 0.000 0.653 221 A CB -0.971 18.025 19.000 -0.006 0.000 0.801 221 A HN 0.759 nan 8.150 nan 0.000 0.455 222 A N -0.755 122.096 122.820 0.052 0.000 2.337 222 A HA 0.617 4.939 4.320 0.004 0.000 0.227 222 A C 1.121 178.755 177.584 0.084 0.000 1.259 222 A CA 0.472 52.553 52.037 0.074 0.000 0.870 222 A CB -0.901 18.162 19.000 0.105 0.000 0.927 222 A HN 0.999 nan 8.150 nan 0.000 0.497 223 A N -0.569 122.292 122.820 0.068 0.000 2.567 223 A HA 0.417 4.739 4.320 0.004 0.000 0.240 223 A C 1.637 179.259 177.584 0.064 0.000 1.053 223 A CA 0.739 52.818 52.037 0.070 0.000 0.755 223 A CB -0.661 18.368 19.000 0.049 0.000 0.978 223 A HN 1.984 nan 8.150 nan 0.000 0.507 224 G N 0.762 109.609 108.800 0.079 0.000 2.162 224 G HA2 -0.248 3.715 3.960 0.004 0.000 0.260 224 G HA3 -0.248 3.715 3.960 0.004 0.000 0.260 224 G C 0.326 175.276 174.900 0.083 0.000 0.976 224 G CA 0.335 45.469 45.100 0.058 0.000 0.655 224 G HN 1.181 nan 8.290 nan 0.000 0.533 225 c N -0.802 117.882 118.600 0.139 0.000 2.531 225 c HA 0.923 5.495 4.570 0.004 0.000 0.369 225 c C 0.142 174.440 174.090 0.347 0.000 1.258 225 c CA -0.874 55.561 56.329 0.176 0.000 1.876 225 c CB 1.662 44.247 42.510 0.125 0.000 2.256 225 c HN 0.510 nan 8.230 nan 0.000 0.510 226 W N 1.159 122.471 121.300 0.020 0.000 3.439 226 W HA 0.477 5.174 4.660 0.060 0.000 0.323 226 W C -0.504 176.032 176.519 0.028 0.000 1.174 226 W CA 0.198 57.554 57.345 0.019 0.000 1.224 226 W CB 1.710 31.169 29.460 -0.002 0.000 1.348 226 W HN 1.205 nan 8.180 nan 0.000 0.498 227 S N 1.932 117.364 115.700 -0.447 0.000 3.461 227 S HA -0.171 4.301 4.470 0.004 0.000 0.820 227 S C -1.867 172.662 174.600 -0.118 0.000 1.142 227 S CA -0.251 57.739 58.200 -0.351 0.000 1.078 227 S CB -1.080 62.001 63.200 -0.198 0.000 0.674 227 S HN 0.867 nan 8.310 nan 0.000 0.333 228 V N 2.337 122.192 119.914 -0.099 0.000 2.444 228 V HA 0.677 4.799 4.120 0.004 0.000 0.294 228 V C -0.134 175.969 176.094 0.015 0.000 1.022 228 V CA -0.490 61.769 62.300 -0.069 0.000 0.850 228 V CB 1.243 32.924 31.823 -0.237 0.000 0.992 228 V HN 0.779 nan 8.190 nan 0.000 0.426 229 I N 7.467 128.093 120.570 0.094 0.000 2.405 229 I HA 0.419 4.591 4.170 0.004 0.000 0.280 229 I C -2.458 173.699 176.117 0.067 0.000 1.027 229 I CA -1.859 59.498 61.300 0.095 0.000 1.161 229 I CB 1.695 39.787 38.000 0.154 0.000 1.300 229 I HN 0.422 nan 8.210 nan 0.000 0.463 230 P HA 0.102 nan 4.420 nan 0.000 0.269 230 P C -0.953 176.316 177.300 -0.053 0.000 1.209 230 P CA -0.364 62.768 63.100 0.052 0.000 0.776 230 P CB 0.445 32.172 31.700 0.045 0.000 0.876 231 Q N 3.667 123.404 119.800 -0.106 0.000 2.390 231 Q HA 0.175 4.517 4.340 0.004 0.000 0.249 231 Q C -1.699 174.363 176.000 0.103 0.000 0.996 231 Q CA -1.578 54.107 55.803 -0.197 0.000 0.899 231 Q CB 0.750 29.290 28.738 -0.330 0.000 1.216 231 Q HN 0.349 nan 8.270 nan 0.000 0.465 232 P HA -0.123 nan 4.420 nan 0.000 0.234 232 P C 0.431 177.826 177.300 0.157 0.000 1.167 232 P CA 0.904 64.103 63.100 0.166 0.000 0.763 232 P CB 0.236 32.031 31.700 0.158 0.000 0.835 233 N N -0.959 117.873 118.700 0.221 0.000 2.280 233 N HA 0.021 4.763 4.740 0.004 0.000 0.192 233 N C 0.294 175.877 175.510 0.121 0.000 1.109 233 N CA 0.156 53.297 53.050 0.151 0.000 0.855 233 N CB 0.165 38.743 38.487 0.151 0.000 0.974 233 N HN 0.082 nan 8.380 nan 0.000 0.482 234 R N 0.068 120.637 120.500 0.115 0.000 2.771 234 R HA 0.350 4.693 4.340 0.004 0.000 0.274 234 R C -1.887 174.457 176.300 0.074 0.000 0.987 234 R CA -1.623 54.526 56.100 0.080 0.000 0.908 234 R CB 2.220 32.560 30.300 0.067 0.000 1.213 234 R HN -0.103 nan 8.270 nan 0.000 0.468 235 P HA -0.119 nan 4.420 nan 0.000 0.217 235 P C -0.164 177.202 177.300 0.110 0.000 1.151 235 P CA 1.308 64.455 63.100 0.078 0.000 0.828 235 P CB 0.303 32.045 31.700 0.071 0.000 0.788 236 R N -1.670 118.894 120.500 0.107 0.000 2.583 236 R HA 0.543 4.885 4.340 0.004 0.000 0.282 236 R C -0.830 175.520 176.300 0.083 0.000 1.288 236 R CA -0.302 55.887 56.100 0.147 0.000 1.415 236 R CB -0.146 30.273 30.300 0.198 0.000 1.331 236 R HN -0.219 nan 8.270 nan 0.000 0.719 237 S N 1.355 117.093 115.700 0.063 0.000 2.542 237 S HA 0.817 5.289 4.470 0.004 0.000 0.293 237 S C -0.925 173.687 174.600 0.019 0.000 1.089 237 S CA -0.671 57.490 58.200 -0.064 0.000 0.961 237 S CB 1.274 64.416 63.200 -0.095 0.000 1.062 237 S HN 0.418 nan 8.310 nan 0.000 0.483 238 F N -0.655 119.231 119.950 -0.106 0.000 2.711 238 F HA 0.805 5.334 4.527 0.003 0.000 0.313 238 F C -1.238 174.487 175.800 -0.125 0.000 1.141 238 F CA -1.376 56.547 58.000 -0.128 0.000 0.941 238 F CB 1.015 39.964 39.000 -0.085 0.000 1.349 238 F HN 0.385 nan 8.300 nan 0.000 0.464 239 M N 1.194 120.855 119.600 0.102 0.000 2.716 239 M HA 0.677 5.160 4.480 0.004 0.000 0.307 239 M C -0.813 175.596 176.300 0.181 0.000 1.223 239 M CA -0.785 54.542 55.300 0.045 0.000 0.871 239 M CB 2.515 35.101 32.600 -0.023 0.000 1.739 239 M HN 0.842 nan 8.290 nan 0.000 0.475 240 T N 0.866 115.492 114.554 0.120 0.000 2.900 240 T HA 0.697 5.049 4.350 0.004 0.000 0.303 240 T C -1.397 173.346 174.700 0.072 0.000 1.142 240 T CA -0.639 61.529 62.100 0.114 0.000 1.007 240 T CB 1.104 70.054 68.868 0.136 0.000 1.156 240 T HN 0.538 nan 8.240 nan 0.000 0.490 241 I N 3.150 123.764 120.570 0.073 0.000 2.342 241 I HA 0.392 4.565 4.170 0.004 0.000 0.291 241 I C 0.239 176.409 176.117 0.088 0.000 1.010 241 I CA -0.565 60.768 61.300 0.054 0.000 1.308 241 I CB 0.722 38.737 38.000 0.025 0.000 1.400 241 I HN 0.570 nan 8.210 nan 0.000 0.488 242 c N 3.553 122.181 118.600 0.047 0.000 2.486 242 c HA 0.425 4.997 4.570 0.004 0.000 0.348 242 c C 1.822 175.897 174.090 -0.026 0.000 1.203 242 c CA -0.544 55.798 56.329 0.023 0.000 1.911 242 c CB 1.315 43.824 42.510 -0.002 0.000 2.340 242 c HN 0.996 nan 8.230 nan 0.000 0.511 243 G N 0.625 109.405 108.800 -0.033 0.000 2.559 243 G HA2 -0.153 3.809 3.960 0.004 0.000 0.216 243 G HA3 -0.153 3.809 3.960 0.004 0.000 0.216 243 G C 0.831 175.646 174.900 -0.142 0.000 1.126 243 G CA 1.169 46.225 45.100 -0.074 0.000 0.778 243 G HN 0.930 nan 8.290 nan 0.000 0.543 244 D N -0.933 119.376 120.400 -0.151 0.000 2.340 244 D HA 0.191 4.834 4.640 0.004 0.000 0.220 244 D C 1.674 177.778 176.300 -0.326 0.000 1.039 244 D CA 0.500 54.385 54.000 -0.192 0.000 0.866 244 D CB -0.478 40.244 40.800 -0.130 0.000 0.913 244 D HN 0.405 nan 8.370 nan 0.000 0.523 245 G N -1.024 107.494 108.800 -0.471 0.000 2.157 245 G HA2 -0.105 3.857 3.960 0.004 0.000 0.248 245 G HA3 -0.105 3.857 3.960 0.004 0.000 0.248 245 G C 0.518 175.087 174.900 -0.552 0.000 0.979 245 G CA 0.029 44.548 45.100 -0.969 0.000 0.650 245 G HN 0.831 nan 8.290 nan 0.000 0.529 246 G N -1.117 107.535 108.800 -0.247 0.000 2.820 246 G HA2 0.771 4.733 3.960 0.004 0.000 0.291 246 G HA3 0.771 4.733 3.960 0.004 0.000 0.291 246 G C -0.510 174.367 174.900 -0.037 0.000 1.323 246 G CA -1.134 43.904 45.100 -0.104 0.000 1.055 246 G HN 0.643 nan 8.290 nan 0.000 0.520 247 L N 0.025 121.244 121.223 -0.007 0.000 2.346 247 L HA 0.491 4.833 4.340 0.004 0.000 0.276 247 L C -0.864 176.005 176.870 -0.002 0.000 1.006 247 L CA -0.865 53.981 54.840 0.009 0.000 0.817 247 L CB 1.983 44.065 42.059 0.039 0.000 1.272 247 L HN 0.330 nan 8.230 nan 0.000 0.421 248 L N 2.316 123.537 121.223 -0.004 0.000 2.282 248 L HA 0.535 4.877 4.340 0.004 0.000 0.288 248 L C -0.229 176.601 176.870 -0.066 0.000 1.033 248 L CA 0.454 55.277 54.840 -0.028 0.000 0.807 248 L CB 1.683 43.733 42.059 -0.014 0.000 1.209 248 L HN 0.485 nan 8.230 nan 0.000 0.423 249 T N 6.416 120.905 114.554 -0.109 0.000 2.794 249 T HA 0.589 4.942 4.350 0.004 0.000 0.280 249 T C -0.384 174.145 174.700 -0.285 0.000 0.987 249 T CA -0.269 61.715 62.100 -0.194 0.000 0.993 249 T CB 0.816 69.602 68.868 -0.136 0.000 0.939 249 T HN 0.321 nan 8.240 nan 0.000 0.449 250 I N 4.136 124.383 120.570 -0.539 0.000 2.406 250 I HA 0.375 4.547 4.170 0.004 0.000 0.290 250 I C -0.248 175.513 176.117 -0.593 0.000 0.999 250 I CA -0.871 60.054 61.300 -0.625 0.000 1.124 250 I CB 1.689 39.093 38.000 -0.992 0.000 1.289 250 I HN 0.541 nan 8.210 nan 0.000 0.441 251 N N 7.539 126.040 118.700 -0.331 0.000 2.446 251 N HA 0.470 5.212 4.740 0.004 0.000 0.265 251 N C -0.564 174.841 175.510 -0.175 0.000 0.975 251 N CA -0.498 52.419 53.050 -0.222 0.000 0.928 251 N CB 2.491 40.897 38.487 -0.135 0.000 1.160 251 N HN 0.425 nan 8.380 nan 0.000 0.495 252 L N 0.809 121.941 121.223 -0.151 0.000 2.375 252 L HA 0.470 4.812 4.340 0.004 0.000 0.271 252 L C 1.558 178.361 176.870 -0.113 0.000 1.107 252 L CA -0.670 54.072 54.840 -0.163 0.000 0.806 252 L CB 0.703 42.610 42.059 -0.254 0.000 1.146 252 L HN 0.433 nan 8.230 nan 0.000 0.447 253 G N 0.398 109.128 108.800 -0.117 0.000 2.563 253 G HA2 0.142 4.105 3.960 0.004 0.000 0.283 253 G HA3 0.142 4.105 3.960 0.004 0.000 0.283 253 G C 0.427 175.321 174.900 -0.010 0.000 1.309 253 G CA -0.374 44.695 45.100 -0.052 0.000 1.022 253 G HN 0.805 nan 8.290 nan 0.000 0.501 254 E N -0.375 119.861 120.200 0.059 0.000 2.333 254 E HA -0.123 4.230 4.350 0.004 0.000 0.198 254 E C 1.194 177.936 176.600 0.237 0.000 1.007 254 E CA 1.165 57.659 56.400 0.157 0.000 0.845 254 E CB 0.212 29.973 29.700 0.101 0.000 0.766 254 E HN 0.594 nan 8.360 nan 0.000 0.507 255 D N -1.590 118.873 120.400 0.105 0.000 2.349 255 D HA 0.065 4.707 4.640 0.004 0.000 0.214 255 D C 1.219 177.507 176.300 -0.020 0.000 1.063 255 D CA 0.592 54.655 54.000 0.105 0.000 0.847 255 D CB 0.351 41.173 40.800 0.036 0.000 0.933 255 D HN 0.125 nan 8.370 nan 0.000 0.513 256 G N 0.309 108.880 108.800 -0.381 0.000 2.179 256 G HA2 -0.307 3.655 3.960 0.004 0.000 0.260 256 G HA3 -0.307 3.655 3.960 0.004 0.000 0.260 256 G C 0.173 174.802 174.900 -0.451 0.000 0.977 256 G CA 0.239 44.777 45.100 -0.937 0.000 0.641 256 G HN 0.464 nan 8.290 nan 0.000 0.533 257 K N -0.011 120.239 120.400 -0.250 0.000 2.090 257 K HA 0.566 4.888 4.320 0.004 0.000 0.250 257 K C 0.598 177.107 176.600 -0.151 0.000 1.004 257 K CA -0.767 55.422 56.287 -0.163 0.000 0.919 257 K CB 1.800 34.242 32.500 -0.097 0.000 1.045 257 K HN 0.005 nan 8.250 nan 0.000 0.471 258 V N 2.509 122.355 119.914 -0.113 0.000 2.450 258 V HA -0.042 4.081 4.120 0.004 0.000 0.281 258 V C 1.014 177.053 176.094 -0.091 0.000 1.019 258 V CA 0.493 62.728 62.300 -0.108 0.000 1.062 258 V CB 0.449 32.220 31.823 -0.087 0.000 0.979 258 V HN 0.997 nan 8.190 nan 0.000 0.477 259 A N 4.543 127.306 122.820 -0.096 0.000 1.924 259 A HA 0.345 4.668 4.320 0.004 0.000 0.211 259 A C 1.038 178.582 177.584 -0.065 0.000 1.198 259 A CA 0.935 52.930 52.037 -0.070 0.000 0.657 259 A CB 0.136 19.098 19.000 -0.063 0.000 0.852 259 A HN 1.004 nan 8.150 nan 0.000 0.454 260 S N -1.541 114.109 115.700 -0.083 0.000 2.615 260 S HA 0.590 5.062 4.470 0.004 0.000 0.269 260 S C -1.093 173.445 174.600 -0.104 0.000 1.161 260 S CA -0.361 57.793 58.200 -0.077 0.000 0.817 260 S CB 1.097 64.261 63.200 -0.060 0.000 1.131 260 S HN 0.824 nan 8.310 nan 0.000 0.467 261 Q N -0.276 119.471 119.800 -0.088 0.000 2.565 261 Q HA 0.824 5.166 4.340 0.004 0.000 0.294 261 Q C -1.492 174.464 176.000 -0.073 0.000 1.005 261 Q CA -1.009 54.733 55.803 -0.103 0.000 0.771 261 Q CB 1.850 30.529 28.738 -0.099 0.000 1.486 261 Q HN 1.280 nan 8.270 nan 0.000 0.422 262 S N -0.004 115.652 115.700 -0.073 0.000 2.565 262 S HA 0.681 5.153 4.470 0.004 0.000 0.269 262 S C -1.420 173.156 174.600 -0.040 0.000 1.153 262 S CA -1.018 57.155 58.200 -0.046 0.000 0.835 262 S CB 2.310 65.490 63.200 -0.032 0.000 1.122 262 S HN 0.790 nan 8.310 nan 0.000 0.462 263 R N 1.298 121.783 120.500 -0.026 0.000 2.480 263 R HA 0.603 4.945 4.340 0.004 0.000 0.306 263 R C 0.198 176.493 176.300 -0.009 0.000 0.958 263 R CA -0.309 55.779 56.100 -0.021 0.000 0.861 263 R CB 1.722 32.007 30.300 -0.025 0.000 1.171 263 R HN 0.999 nan 8.270 nan 0.000 0.445 264 S N 2.952 118.652 115.700 -0.000 0.000 2.617 264 S HA 0.209 4.682 4.470 0.004 0.000 0.259 264 S C 0.044 174.644 174.600 0.000 0.000 1.301 264 S CA -0.534 57.675 58.200 0.015 0.000 0.984 264 S CB 0.887 64.110 63.200 0.038 0.000 0.954 264 S HN 0.584 nan 8.310 nan 0.000 0.572 265 K N 0.295 120.701 120.400 0.010 0.000 2.156 265 K HA 0.105 4.427 4.320 0.004 0.000 0.242 265 K C 0.372 176.960 176.600 -0.020 0.000 1.033 265 K CA -0.346 55.940 56.287 -0.003 0.000 0.878 265 K CB 0.133 32.641 32.500 0.014 0.000 1.057 265 K HN 0.692 nan 8.250 nan 0.000 0.505 266 Q N 1.419 121.191 119.800 -0.047 0.000 2.274 266 Q HA -0.077 4.266 4.340 0.004 0.000 0.280 266 Q C 0.546 176.515 176.000 -0.052 0.000 1.047 266 Q CA 0.255 55.996 55.803 -0.103 0.000 0.907 266 Q CB 0.656 29.317 28.738 -0.129 0.000 1.171 266 Q HN 0.578 nan 8.270 nan 0.000 0.381 267 M N 4.869 124.424 119.600 -0.075 0.000 2.412 267 M HA 0.189 4.671 4.480 0.004 0.000 0.263 267 M C -0.652 175.649 176.300 0.001 0.000 1.122 267 M CA 0.604 55.942 55.300 0.062 0.000 1.179 267 M CB 0.581 33.266 32.600 0.143 0.000 1.335 267 M HN 0.617 nan 8.290 nan 0.000 0.465 268 F N -1.487 118.255 119.950 -0.347 0.000 2.613 268 F HA 0.619 5.145 4.527 -0.001 0.000 0.314 268 F C -0.555 175.097 175.800 -0.247 0.000 1.075 268 F CA -1.378 56.317 58.000 -0.509 0.000 0.945 268 F CB 0.962 39.373 39.000 -0.981 0.000 1.310 268 F HN -0.226 nan 8.300 nan 0.000 0.467 269 S N 1.685 117.308 115.700 -0.127 0.000 2.455 269 S HA 0.248 4.721 4.470 0.004 0.000 0.278 269 S C 0.780 175.324 174.600 -0.093 0.000 1.216 269 S CA -0.542 57.569 58.200 -0.149 0.000 1.055 269 S CB 0.753 63.939 63.200 -0.023 0.000 0.939 269 S HN 0.635 nan 8.310 nan 0.000 0.494 270 V N 5.460 125.215 119.914 -0.266 0.000 2.407 270 V HA -0.107 4.015 4.120 0.004 0.000 0.248 270 V C 2.925 178.977 176.094 -0.071 0.000 1.055 270 V CA 2.464 64.689 62.300 -0.126 0.000 1.049 270 V CB -1.344 30.354 31.823 -0.208 0.000 0.662 270 V HN 0.945 nan 8.190 nan 0.000 0.455 271 K N -0.551 119.803 120.400 -0.077 0.000 2.076 271 K HA -0.155 4.168 4.320 0.004 0.000 0.204 271 K C 1.762 178.355 176.600 -0.013 0.000 1.051 271 K CA 1.699 57.952 56.287 -0.057 0.000 0.949 271 K CB -0.526 31.942 32.500 -0.054 0.000 0.726 271 K HN 0.552 nan 8.250 nan 0.000 0.443 272 D N -0.551 119.859 120.400 0.016 0.000 2.355 272 D HA 0.067 4.709 4.640 0.004 0.000 0.206 272 D C -0.277 176.119 176.300 0.159 0.000 1.010 272 D CA 0.607 54.637 54.000 0.050 0.000 0.875 272 D CB 0.665 41.475 40.800 0.016 0.000 0.966 272 D HN 0.432 nan 8.370 nan 0.000 0.512 273 D N 0.184 120.693 120.400 0.182 0.000 2.968 273 D HA 0.133 4.775 4.640 0.004 0.000 0.301 273 D C -2.700 173.671 176.300 0.117 0.000 1.226 273 D CA -1.583 52.584 54.000 0.278 0.000 0.746 273 D CB 1.133 42.138 40.800 0.341 0.000 1.278 273 D HN -0.113 nan 8.370 nan 0.000 0.544 274 P HA 0.136 nan 4.420 nan 0.000 0.268 274 P C 0.358 177.369 177.300 -0.481 0.000 1.204 274 P CA -0.194 62.696 63.100 -0.350 0.000 0.768 274 P CB 0.693 31.907 31.700 -0.810 0.000 0.842 275 I N -0.617 119.500 120.570 -0.754 0.000 2.577 275 I HA 0.447 4.619 4.170 0.004 0.000 0.300 275 I C 0.069 176.033 176.117 -0.254 0.000 0.990 275 I CA -1.096 59.908 61.300 -0.493 0.000 1.283 275 I CB 0.337 37.861 38.000 -0.794 0.000 1.411 275 I HN 0.000 nan 8.210 nan 0.000 0.515 276 F N 3.529 123.489 119.950 0.017 0.000 2.471 276 F HA 0.224 4.756 4.527 0.008 0.000 0.353 276 F C 1.540 177.393 175.800 0.089 0.000 1.113 276 F CA -0.284 57.771 58.000 0.092 0.000 1.262 276 F CB 0.833 39.905 39.000 0.119 0.000 1.146 276 F HN 0.533 nan 8.300 nan 0.000 0.578 277 I N 0.354 121.065 120.570 0.235 0.000 2.761 277 I HA 0.148 4.321 4.170 0.004 0.000 0.261 277 I C 1.065 177.394 176.117 0.354 0.000 1.198 277 I CA 0.194 61.614 61.300 0.200 0.000 1.482 277 I CB -0.634 37.416 38.000 0.082 0.000 1.100 277 I HN 0.433 nan 8.210 nan 0.000 0.445 278 A N 4.368 127.403 122.820 0.357 0.000 2.484 278 A HA 0.388 4.710 4.320 0.004 0.000 0.268 278 A C -2.253 175.462 177.584 0.219 0.000 1.114 278 A CA -1.055 51.160 52.037 0.297 0.000 0.780 278 A CB -0.759 18.408 19.000 0.279 0.000 1.061 278 A HN 0.259 nan 8.150 nan 0.000 0.505 279 P HA 0.368 nan 4.420 nan 0.000 0.284 279 P C -0.564 176.657 177.300 -0.131 0.000 1.253 279 P CA -0.247 62.701 63.100 -0.253 0.000 0.800 279 P CB 1.454 33.048 31.700 -0.176 0.000 0.961 280 A N 3.923 126.639 122.820 -0.173 0.000 2.391 280 A HA 0.378 4.700 4.320 0.004 0.000 0.316 280 A C -0.432 177.169 177.584 0.030 0.000 1.381 280 A CA -0.412 51.622 52.037 -0.005 0.000 0.998 280 A CB -0.732 18.309 19.000 0.068 0.000 1.147 280 A HN 0.517 nan 8.150 nan 0.000 0.545 281 L N 2.841 124.090 121.223 0.043 0.000 2.265 281 L HA 0.483 4.825 4.340 0.004 0.000 0.289 281 L C -0.337 176.585 176.870 0.087 0.000 1.033 281 L CA -0.061 54.816 54.840 0.061 0.000 0.814 281 L CB 1.043 43.148 42.059 0.076 0.000 1.203 281 L HN 0.683 nan 8.230 nan 0.000 0.423 282 D N 2.259 122.704 120.400 0.074 0.000 2.529 282 D HA 0.184 4.827 4.640 0.004 0.000 0.273 282 D C 0.668 176.996 176.300 0.047 0.000 1.197 282 D CA -0.353 53.672 54.000 0.041 0.000 1.070 282 D CB 1.578 42.380 40.800 0.003 0.000 1.134 282 D HN 0.541 nan 8.370 nan 0.000 0.590 283 K N -0.557 119.843 120.400 0.000 0.000 2.148 283 K HA -0.098 4.225 4.320 0.004 0.000 0.204 283 K C 0.510 177.087 176.600 -0.039 0.000 1.050 283 K CA 1.420 57.723 56.287 0.027 0.000 0.942 283 K CB 0.219 32.720 32.500 0.002 0.000 0.724 283 K HN 0.412 nan 8.250 nan 0.000 0.446 284 D N -0.589 119.618 120.400 -0.322 0.000 2.539 284 D HA 0.031 4.673 4.640 0.004 0.000 0.232 284 D C -0.477 174.992 176.300 -1.384 0.000 1.256 284 D CA -0.284 53.250 54.000 -0.776 0.000 0.810 284 D CB 0.295 40.880 40.800 -0.359 0.000 1.090 284 D HN 0.251 nan 8.370 nan 0.000 0.519 285 K N -0.936 118.869 120.400 -0.990 0.000 2.548 285 K HA 0.794 5.116 4.320 0.004 0.000 0.282 285 K C -1.780 174.700 176.600 -0.201 0.000 1.006 285 K CA -1.176 54.713 56.287 -0.663 0.000 0.892 285 K CB 1.967 34.226 32.500 -0.402 0.000 1.499 285 K HN -0.039 nan 8.250 nan 0.000 0.433 286 A N 1.323 124.074 122.820 -0.116 0.000 2.422 286 A HA 0.577 4.899 4.320 0.004 0.000 0.302 286 A C -1.473 175.838 177.584 -0.455 0.000 1.041 286 A CA -0.806 51.105 52.037 -0.211 0.000 0.708 286 A CB 0.954 19.951 19.000 -0.005 0.000 1.257 286 A HN 0.726 nan 8.150 nan 0.000 0.414 287 H N 0.662 119.587 119.070 -0.243 0.000 2.529 287 H HA 0.676 5.234 4.556 0.003 0.000 0.348 287 H C -1.563 173.483 175.328 -0.471 0.000 1.152 287 H CA -0.221 55.736 56.048 -0.151 0.000 1.202 287 H CB 1.603 31.372 29.762 0.011 0.000 1.562 287 H HN 0.526 nan 8.280 nan 0.000 0.515 288 F N 0.553 120.641 119.950 0.231 0.000 2.565 288 F HA 0.301 4.830 4.527 0.004 0.000 0.313 288 F C 0.237 176.114 175.800 0.128 0.000 1.091 288 F CA -1.136 56.955 58.000 0.153 0.000 0.915 288 F CB 1.896 40.954 39.000 0.097 0.000 1.208 288 F HN 0.281 nan 8.300 nan 0.000 0.453 289 V N -0.165 119.908 119.914 0.265 0.000 2.713 289 V HA 0.889 5.012 4.120 0.004 0.000 0.307 289 V C -0.140 176.166 176.094 0.352 0.000 1.052 289 V CA -0.614 61.796 62.300 0.183 0.000 0.967 289 V CB 1.374 33.205 31.823 0.014 0.000 1.019 289 V HN 0.858 nan 8.190 nan 0.000 0.459 290 S N 2.116 118.001 115.700 0.308 0.000 2.718 290 S HA 0.493 4.965 4.470 0.004 0.000 0.300 290 S C 0.555 175.374 174.600 0.366 0.000 1.117 290 S CA -0.598 57.789 58.200 0.311 0.000 1.002 290 S CB 1.050 64.431 63.200 0.302 0.000 1.092 290 S HN 0.715 nan 8.310 nan 0.000 0.542 291 Y N -0.427 119.780 120.300 -0.156 0.000 2.315 291 Y HA -0.167 4.382 4.550 -0.003 0.000 0.288 291 Y C 1.022 176.688 175.900 -0.389 0.000 1.154 291 Y CA 1.336 59.211 58.100 -0.376 0.000 1.229 291 Y CB -0.218 37.735 38.460 -0.846 0.000 0.980 291 Y HN 0.719 nan 8.280 nan 0.000 0.540 292 Y N -1.145 119.281 120.300 0.210 0.000 2.555 292 Y HA 0.331 4.884 4.550 0.005 0.000 0.259 292 Y C 1.407 177.352 175.900 0.074 0.000 1.179 292 Y CA 0.092 58.261 58.100 0.115 0.000 1.230 292 Y CB 0.765 39.283 38.460 0.096 0.000 1.146 292 Y HN 0.087 nan 8.280 nan 0.000 0.526 293 G N 0.550 109.442 108.800 0.153 0.000 2.132 293 G HA2 -0.255 3.707 3.960 0.004 0.000 0.228 293 G HA3 -0.255 3.707 3.960 0.004 0.000 0.228 293 G C -0.312 174.582 174.900 -0.011 0.000 1.000 293 G CA -0.390 44.737 45.100 0.046 0.000 0.693 293 G HN 0.279 nan 8.290 nan 0.000 0.515 294 N N -0.717 117.993 118.700 0.017 0.000 2.489 294 N HA 0.649 5.392 4.740 0.004 0.000 0.284 294 N C 0.047 175.387 175.510 -0.284 0.000 1.158 294 N CA -0.218 52.742 53.050 -0.149 0.000 0.965 294 N CB 1.986 40.434 38.487 -0.065 0.000 1.195 294 N HN 0.136 nan 8.380 nan 0.000 0.506 295 V N 1.596 121.111 119.914 -0.666 0.000 2.555 295 V HA 0.458 4.581 4.120 0.004 0.000 0.302 295 V C -1.038 174.720 176.094 -0.560 0.000 1.038 295 V CA -0.653 61.254 62.300 -0.655 0.000 0.887 295 V CB 0.860 31.879 31.823 -1.340 0.000 0.991 295 V HN 0.499 nan 8.190 nan 0.000 0.434 296 Y N 0.974 121.315 120.300 0.068 0.000 2.524 296 Y HA 0.704 5.258 4.550 0.006 0.000 0.344 296 Y C 0.410 176.521 175.900 0.351 0.000 1.012 296 Y CA -0.582 57.653 58.100 0.226 0.000 1.068 296 Y CB 2.536 41.132 38.460 0.227 0.000 1.249 296 Y HN 0.551 nan 8.280 nan 0.000 0.468 297 S N 0.963 116.953 115.700 0.484 0.000 2.536 297 S HA 0.852 5.325 4.470 0.004 0.000 0.287 297 S C -1.295 173.493 174.600 0.313 0.000 1.101 297 S CA -0.749 57.660 58.200 0.349 0.000 0.950 297 S CB 1.457 64.841 63.200 0.305 0.000 1.056 297 S HN 0.694 nan 8.310 nan 0.000 0.481 298 A N 2.455 125.433 122.820 0.264 0.000 2.332 298 A HA 0.561 4.883 4.320 0.004 0.000 0.300 298 A C -1.034 176.662 177.584 0.187 0.000 1.153 298 A CA -0.616 51.589 52.037 0.279 0.000 0.764 298 A CB 0.647 19.893 19.000 0.411 0.000 1.174 298 A HN 0.679 nan 8.150 nan 0.000 0.467 299 D N 2.987 123.456 120.400 0.114 0.000 2.317 299 D HA 0.411 5.053 4.640 0.004 0.000 0.234 299 D C -0.525 175.813 176.300 0.064 0.000 1.112 299 D CA -0.225 53.758 54.000 -0.029 0.000 0.840 299 D CB 0.528 41.312 40.800 -0.026 0.000 1.078 299 D HN 0.424 nan 8.370 nan 0.000 0.486 300 F N 1.554 121.519 119.950 0.025 0.000 2.855 300 F HA 0.223 4.753 4.527 0.005 0.000 0.317 300 F C 1.548 177.357 175.800 0.016 0.000 1.169 300 F CA -0.716 57.298 58.000 0.023 0.000 1.299 300 F CB -0.276 38.741 39.000 0.028 0.000 0.962 300 F HN 0.152 nan 8.300 nan 0.000 0.506 301 S N -0.459 115.187 115.700 -0.090 0.000 2.402 301 S HA 0.170 4.643 4.470 0.004 0.000 0.229 301 S C 1.243 175.857 174.600 0.023 0.000 1.021 301 S CA 0.520 58.687 58.200 -0.055 0.000 0.974 301 S CB -0.685 62.466 63.200 -0.082 0.000 0.800 301 S HN 0.531 nan 8.310 nan 0.000 0.484 302 G N 0.283 109.108 108.800 0.042 0.000 2.531 302 G HA2 0.437 4.399 3.960 0.004 0.000 0.313 302 G HA3 0.437 4.399 3.960 0.004 0.000 0.313 302 G C -0.266 174.676 174.900 0.070 0.000 1.238 302 G CA -0.387 44.742 45.100 0.047 0.000 0.994 302 G HN 0.055 nan 8.290 nan 0.000 0.493 303 D N -0.055 120.374 120.400 0.048 0.000 2.144 303 D HA 0.108 4.750 4.640 0.004 0.000 0.200 303 D C 1.583 177.907 176.300 0.040 0.000 0.978 303 D CA 1.410 55.434 54.000 0.040 0.000 0.833 303 D CB 0.007 40.819 40.800 0.020 0.000 0.961 303 D HN 0.622 nan 8.370 nan 0.000 0.470 304 E N 0.771 120.996 120.200 0.041 0.000 2.259 304 E HA 0.420 4.772 4.350 0.004 0.000 0.281 304 E C -0.225 176.417 176.600 0.070 0.000 1.027 304 E CA -0.513 55.912 56.400 0.042 0.000 0.838 304 E CB 1.031 30.750 29.700 0.030 0.000 1.066 304 E HN -0.076 nan 8.360 nan 0.000 0.401 305 V N 1.673 121.636 119.914 0.082 0.000 2.555 305 V HA 0.589 4.712 4.120 0.004 0.000 0.286 305 V C 0.838 176.993 176.094 0.102 0.000 1.044 305 V CA -0.002 62.373 62.300 0.125 0.000 1.026 305 V CB 0.526 32.431 31.823 0.138 0.000 0.981 305 V HN 0.953 nan 8.190 nan 0.000 0.480 306 K N 4.496 124.961 120.400 0.108 0.000 2.265 306 K HA 0.733 5.055 4.320 0.004 0.000 0.267 306 K C -0.606 176.067 176.600 0.122 0.000 0.994 306 K CA -0.368 55.974 56.287 0.093 0.000 0.860 306 K CB 1.558 34.100 32.500 0.070 0.000 1.099 306 K HN 0.997 nan 8.250 nan 0.000 0.448 307 V N -2.269 117.721 119.914 0.127 0.000 2.732 307 V HA 0.985 5.107 4.120 0.004 0.000 0.310 307 V C -0.128 176.075 176.094 0.182 0.000 1.053 307 V CA 0.134 62.537 62.300 0.171 0.000 0.957 307 V CB 1.264 33.185 31.823 0.164 0.000 1.018 307 V HN 1.156 nan 8.190 nan 0.000 0.452 308 D N -0.229 120.318 120.400 0.245 0.000 2.639 308 D HA 0.862 5.504 4.640 0.004 0.000 0.271 308 D C 0.027 176.516 176.300 0.315 0.000 1.254 308 D CA 0.079 54.222 54.000 0.239 0.000 0.810 308 D CB 1.144 42.060 40.800 0.194 0.000 1.351 308 D HN 2.451 nan 8.370 nan 0.000 0.427 309 G N -0.073 108.861 108.800 0.223 0.000 2.515 309 G HA2 0.416 4.379 3.960 0.004 0.000 0.686 309 G HA3 0.416 4.379 3.960 0.004 0.000 0.686 309 G C -3.220 171.695 174.900 0.025 0.000 1.274 309 G CA -0.131 44.989 45.100 0.034 0.000 0.874 309 G HN 0.892 nan 8.290 nan 0.000 0.631 310 P HA 0.664 nan 4.420 nan 0.000 0.287 310 P C -0.504 176.754 177.300 -0.070 0.000 1.279 310 P CA -0.672 62.121 63.100 -0.511 0.000 0.867 310 P CB 1.014 32.438 31.700 -0.460 0.000 1.127 311 W N -0.309 120.873 121.300 -0.195 0.000 2.781 311 W HA 0.583 5.247 4.660 0.007 0.000 0.345 311 W C -1.145 175.337 176.519 -0.061 0.000 1.085 311 W CA -1.158 56.135 57.345 -0.087 0.000 1.198 311 W CB 0.920 30.349 29.460 -0.052 0.000 1.423 311 W HN 0.249 nan 8.180 nan 0.000 0.532 312 S N 1.443 117.250 115.700 0.179 0.000 2.525 312 S HA 0.302 4.774 4.470 0.004 0.000 0.278 312 S C 0.984 175.644 174.600 0.100 0.000 1.234 312 S CA -0.627 57.600 58.200 0.045 0.000 1.058 312 S CB 0.786 64.050 63.200 0.106 0.000 0.983 312 S HN 0.522 nan 8.310 nan 0.000 0.495 313 L N 4.237 125.425 121.223 -0.059 0.000 2.456 313 L HA 0.116 4.458 4.340 0.004 0.000 0.224 313 L C 0.102 177.130 176.870 0.263 0.000 1.148 313 L CA 0.653 55.548 54.840 0.092 0.000 0.825 313 L CB -0.342 41.741 42.059 0.041 0.000 0.937 313 L HN 0.470 nan 8.230 nan 0.000 0.450 314 L N 0.471 121.822 121.223 0.213 0.000 2.317 314 L HA 0.297 4.640 4.340 0.004 0.000 0.281 314 L C -0.135 176.821 176.870 0.143 0.000 1.024 314 L CA -0.808 54.172 54.840 0.233 0.000 0.810 314 L CB 1.298 43.484 42.059 0.212 0.000 1.240 314 L HN 0.130 nan 8.230 nan 0.000 0.427 315 N N 0.044 118.798 118.700 0.090 0.000 2.538 315 N HA 0.145 4.887 4.740 0.004 0.000 0.292 315 N C 0.223 175.774 175.510 0.067 0.000 1.262 315 N CA -0.617 52.462 53.050 0.048 0.000 0.976 315 N CB 0.500 38.978 38.487 -0.015 0.000 1.161 315 N HN 0.385 nan 8.380 nan 0.000 0.598 316 D N -0.432 119.997 120.400 0.049 0.000 2.123 316 D HA -0.151 4.492 4.640 0.004 0.000 0.196 316 D C 1.238 177.585 176.300 0.077 0.000 0.992 316 D CA 1.510 55.546 54.000 0.059 0.000 0.833 316 D CB -0.152 40.672 40.800 0.040 0.000 0.954 316 D HN 0.712 nan 8.370 nan 0.000 0.455 317 E N 0.559 120.796 120.200 0.062 0.000 2.051 317 E HA -0.146 4.207 4.350 0.004 0.000 0.192 317 E C 1.633 178.330 176.600 0.162 0.000 0.991 317 E CA 1.012 57.462 56.400 0.083 0.000 0.799 317 E CB -0.014 29.707 29.700 0.035 0.000 0.748 317 E HN 0.265 nan 8.360 nan 0.000 0.449 318 D N 0.779 121.270 120.400 0.153 0.000 2.104 318 D HA -0.146 4.496 4.640 0.004 0.000 0.194 318 D C 2.046 178.574 176.300 0.380 0.000 0.994 318 D CA 1.099 55.285 54.000 0.309 0.000 0.830 318 D CB -0.271 40.704 40.800 0.291 0.000 0.959 318 D HN -0.054 nan 8.370 nan 0.000 0.452 319 K N 0.604 121.145 120.400 0.234 0.000 2.063 319 K HA -0.023 4.299 4.320 0.004 0.000 0.208 319 K C 2.348 179.047 176.600 0.164 0.000 1.048 319 K CA 0.909 57.307 56.287 0.185 0.000 0.928 319 K CB -0.875 31.701 32.500 0.126 0.000 0.713 319 K HN 0.357 nan 8.250 nan 0.000 0.442 320 A N 1.195 124.108 122.820 0.155 0.000 1.978 320 A HA -0.140 4.182 4.320 0.004 0.000 0.220 320 A C 1.899 179.563 177.584 0.133 0.000 1.170 320 A CA 1.621 53.732 52.037 0.124 0.000 0.636 320 A CB -0.277 18.788 19.000 0.108 0.000 0.810 320 A HN 0.437 nan 8.150 nan 0.000 0.448 321 K N -0.597 119.926 120.400 0.205 0.000 2.397 321 K HA 0.110 4.432 4.320 0.004 0.000 0.202 321 K C -0.434 176.185 176.600 0.030 0.000 1.022 321 K CA -0.124 56.250 56.287 0.145 0.000 1.141 321 K CB 0.190 32.838 32.500 0.247 0.000 0.857 321 K HN 0.431 nan 8.250 nan 0.000 0.514 322 N N 0.718 119.479 118.700 0.103 0.000 2.740 322 N HA -0.167 4.575 4.740 0.004 0.000 0.248 322 N C -1.172 174.314 175.510 -0.040 0.000 1.062 322 N CA 0.786 53.860 53.050 0.040 0.000 0.704 322 N CB -1.199 37.282 38.487 -0.010 0.000 0.968 322 N HN 0.266 nan 8.380 nan 0.000 0.547 323 W N 0.633 121.925 121.300 -0.012 0.000 2.251 323 W HA 0.320 4.982 4.660 0.003 0.000 0.327 323 W C 1.147 177.521 176.519 -0.241 0.000 1.361 323 W CA -0.133 57.131 57.345 -0.135 0.000 1.234 323 W CB 0.568 30.003 29.460 -0.041 0.000 1.212 323 W HN 0.050 nan 8.180 nan 0.000 0.557 324 V N 1.860 121.623 119.914 -0.251 0.000 3.159 324 V HA 0.685 4.808 4.120 0.004 0.000 0.308 324 V C -2.790 173.058 176.094 -0.410 0.000 1.190 324 V CA -3.542 58.594 62.300 -0.273 0.000 1.037 324 V CB 1.770 33.458 31.823 -0.224 0.000 1.060 324 V HN 0.213 nan 8.190 nan 0.000 0.437 325 P HA 0.599 nan 4.420 nan 0.000 0.274 325 P C -0.151 177.096 177.300 -0.087 0.000 1.237 325 P CA 0.361 63.315 63.100 -0.244 0.000 0.793 325 P CB 0.950 32.456 31.700 -0.324 0.000 0.977 326 G N -0.596 108.181 108.800 -0.039 0.000 2.755 326 G HA2 0.635 4.597 3.960 0.004 0.000 0.297 326 G HA3 0.635 4.597 3.960 0.004 0.000 0.297 326 G C -0.892 173.992 174.900 -0.026 0.000 1.441 326 G CA -0.136 45.012 45.100 0.080 0.000 0.964 326 G HN 0.795 nan 8.290 nan 0.000 0.540 327 G N -0.399 108.342 108.800 -0.098 0.000 2.320 327 G HA2 0.346 4.308 3.960 0.004 0.000 0.274 327 G HA3 0.346 4.308 3.960 0.004 0.000 0.274 327 G C -0.522 174.263 174.900 -0.192 0.000 1.324 327 G CA 0.098 45.143 45.100 -0.092 0.000 0.957 327 G HN 0.723 nan 8.290 nan 0.000 0.481 328 Y N -0.033 120.382 120.300 0.192 0.000 3.031 328 Y HA 0.384 4.932 4.550 -0.004 0.000 0.193 328 Y C 1.595 177.686 175.900 0.318 0.000 0.940 328 Y CA 0.192 58.427 58.100 0.224 0.000 1.653 328 Y CB 0.340 38.745 38.460 -0.092 0.000 1.333 328 Y HN 0.306 nan 8.280 nan 0.000 0.451 329 N N 2.925 121.852 118.700 0.379 0.000 3.124 329 N HA 0.127 4.870 4.740 0.004 0.000 0.284 329 N C 0.456 176.103 175.510 0.229 0.000 1.209 329 N CA 0.218 53.450 53.050 0.302 0.000 1.149 329 N CB 0.246 38.866 38.487 0.223 0.000 1.434 329 N HN 0.487 nan 8.380 nan 0.000 0.529 330 L N -0.885 120.429 121.223 0.153 0.000 2.640 330 L HA 0.316 4.658 4.340 0.004 0.000 0.230 330 L C 0.297 176.998 176.870 -0.282 0.000 1.123 330 L CA -0.081 54.782 54.840 0.037 0.000 0.900 330 L CB 0.252 42.300 42.059 -0.018 0.000 1.146 330 L HN -0.068 nan 8.230 nan 0.000 0.484 331 V N -2.512 117.310 119.914 -0.154 0.000 3.141 331 V HA 1.055 5.177 4.120 0.004 0.000 0.312 331 V C -0.119 175.937 176.094 -0.064 0.000 1.157 331 V CA 0.070 62.281 62.300 -0.149 0.000 1.041 331 V CB 1.254 33.028 31.823 -0.083 0.000 1.071 331 V HN 0.125 nan 8.190 nan 0.000 0.441 332 G N 0.478 109.278 108.800 -0.000 0.000 2.698 332 G HA2 0.658 4.621 3.960 0.004 0.000 0.293 332 G HA3 0.658 4.621 3.960 0.004 0.000 0.293 332 G C -2.364 172.638 174.900 0.170 0.000 1.437 332 G CA -0.707 44.430 45.100 0.062 0.000 0.852 332 G HN 1.213 nan 8.290 nan 0.000 0.499 333 L N 0.858 122.179 121.223 0.163 0.000 2.410 333 L HA 0.546 4.888 4.340 0.004 0.000 0.270 333 L C -0.487 176.514 176.870 0.218 0.000 0.983 333 L CA -0.836 54.129 54.840 0.207 0.000 0.822 333 L CB 1.951 44.102 42.059 0.155 0.000 1.285 333 L HN 0.729 nan 8.230 nan 0.000 0.409 334 H N 4.999 124.190 119.070 0.202 0.000 2.761 334 H HA 0.288 4.846 4.556 0.003 0.000 0.284 334 H C 0.469 175.850 175.328 0.088 0.000 1.105 334 H CA -0.064 56.065 56.048 0.136 0.000 1.352 334 H CB 0.923 30.817 29.762 0.221 0.000 1.423 334 H HN 0.743 nan 8.280 nan 0.000 0.464 335 R N 2.976 123.345 120.500 -0.219 0.000 2.092 335 R HA -0.094 4.248 4.340 0.004 0.000 0.231 335 R C 2.252 178.463 176.300 -0.148 0.000 1.119 335 R CA 1.303 57.331 56.100 -0.121 0.000 0.970 335 R CB 0.045 30.289 30.300 -0.094 0.000 0.864 335 R HN 0.609 nan 8.270 nan 0.000 0.440 336 A N 0.976 123.608 122.820 -0.313 0.000 1.902 336 A HA -0.189 4.134 4.320 0.004 0.000 0.217 336 A C 2.170 179.748 177.584 -0.011 0.000 1.181 336 A CA 2.088 54.032 52.037 -0.156 0.000 0.623 336 A CB -0.406 18.494 19.000 -0.167 0.000 0.818 336 A HN 0.444 nan 8.150 nan 0.000 0.443 337 S N -2.589 113.178 115.700 0.111 0.000 2.503 337 S HA 0.383 4.856 4.470 0.004 0.000 0.217 337 S C 1.474 176.133 174.600 0.097 0.000 0.999 337 S CA 1.136 59.440 58.200 0.175 0.000 0.914 337 S CB -0.138 63.247 63.200 0.309 0.000 0.782 337 S HN 1.957 nan 8.310 nan 0.000 0.520 338 G N 1.701 110.555 108.800 0.089 0.000 2.153 338 G HA2 -0.275 3.687 3.960 0.004 0.000 0.252 338 G HA3 -0.275 3.687 3.960 0.004 0.000 0.252 338 G C 0.031 174.944 174.900 0.022 0.000 0.994 338 G CA 0.025 45.153 45.100 0.047 0.000 0.698 338 G HN 0.580 nan 8.290 nan 0.000 0.521 339 R N -0.366 120.178 120.500 0.074 0.000 2.347 339 R HA 0.511 4.854 4.340 0.004 0.000 0.304 339 R C 0.519 176.774 176.300 -0.074 0.000 1.072 339 R CA -0.141 55.924 56.100 -0.058 0.000 0.980 339 R CB 0.776 31.013 30.300 -0.104 0.000 0.986 339 R HN 0.420 nan 8.270 nan 0.000 0.448 340 M N 3.434 122.915 119.600 -0.200 0.000 2.336 340 M HA 0.315 4.797 4.480 0.004 0.000 0.342 340 M C -1.533 174.569 176.300 -0.330 0.000 1.128 340 M CA -0.606 54.617 55.300 -0.127 0.000 1.016 340 M CB 0.973 33.523 32.600 -0.084 0.000 1.665 340 M HN 0.427 nan 8.290 nan 0.000 0.445 341 Y N 3.424 123.680 120.300 -0.073 0.000 2.360 341 Y HA 0.670 5.222 4.550 0.003 0.000 0.337 341 Y C -0.574 175.193 175.900 -0.222 0.000 1.039 341 Y CA -0.757 57.264 58.100 -0.132 0.000 1.109 341 Y CB 1.677 40.037 38.460 -0.166 0.000 1.201 341 Y HN 0.385 nan 8.280 nan 0.000 0.458 342 V N 3.758 123.597 119.914 -0.126 0.000 2.777 342 V HA 0.329 4.452 4.120 0.004 0.000 0.306 342 V C -0.798 175.169 176.094 -0.212 0.000 1.112 342 V CA -1.545 60.615 62.300 -0.233 0.000 0.917 342 V CB 1.624 33.347 31.823 -0.165 0.000 1.018 342 V HN 0.579 nan 8.190 nan 0.000 0.426 343 F N 5.004 124.892 119.950 -0.103 0.000 2.456 343 F HA 0.557 5.085 4.527 0.002 0.000 0.358 343 F C 0.519 176.211 175.800 -0.180 0.000 1.095 343 F CA -0.006 57.935 58.000 -0.098 0.000 1.216 343 F CB 0.843 39.806 39.000 -0.061 0.000 1.125 343 F HN 0.242 nan 8.300 nan 0.000 0.549 344 M N 4.471 124.088 119.600 0.029 0.000 2.518 344 M HA 0.361 4.843 4.480 0.004 0.000 0.300 344 M C -0.614 175.803 176.300 0.195 0.000 1.175 344 M CA -0.626 54.589 55.300 -0.142 0.000 0.890 344 M CB 2.422 34.512 32.600 -0.851 0.000 1.710 344 M HN 0.633 nan 8.290 nan 0.000 0.453 345 H N 0.038 119.136 119.070 0.047 0.000 2.961 345 H HA 0.686 5.244 4.556 0.003 0.000 0.371 345 H C -3.281 171.689 175.328 -0.598 0.000 1.190 345 H CA -1.812 54.131 56.048 -0.176 0.000 1.138 345 H CB 1.866 31.587 29.762 -0.068 0.000 1.816 345 H HN 0.287 nan 8.280 nan 0.000 0.551 346 P HA 0.067 nan 4.420 nan 0.000 0.279 346 P C -0.456 176.600 177.300 -0.407 0.000 1.276 346 P CA -0.081 62.334 63.100 -1.140 0.000 0.801 346 P CB 0.798 31.789 31.700 -1.181 0.000 1.127 347 D N -2.550 117.670 120.400 -0.301 0.000 2.772 347 D HA -0.129 4.513 4.640 0.004 0.000 0.233 347 D C 0.757 177.017 176.300 -0.067 0.000 1.143 347 D CA 1.269 55.198 54.000 -0.117 0.000 0.700 347 D CB -1.949 38.814 40.800 -0.062 0.000 1.076 347 D HN 0.646 nan 8.370 nan 0.000 0.430 348 G N 0.492 109.223 108.800 -0.115 0.000 2.491 348 G HA2 0.338 4.300 3.960 0.004 0.000 0.238 348 G HA3 0.338 4.300 3.960 0.004 0.000 0.238 348 G C 0.493 175.375 174.900 -0.030 0.000 1.277 348 G CA 0.392 45.437 45.100 -0.091 0.000 0.851 348 G HN 0.454 nan 8.290 nan 0.000 0.573 349 K N -0.063 120.314 120.400 -0.037 0.000 2.680 349 K HA 0.408 4.730 4.320 0.004 0.000 0.295 349 K C -1.102 175.500 176.600 0.002 0.000 1.052 349 K CA -1.070 55.225 56.287 0.013 0.000 0.863 349 K CB 0.806 33.308 32.500 0.003 0.000 1.549 349 K HN 0.351 nan 8.250 nan 0.000 0.391 350 E N 0.220 120.452 120.200 0.054 0.000 2.480 350 E HA 0.245 4.597 4.350 0.004 0.000 0.258 350 E C 0.799 177.412 176.600 0.022 0.000 0.984 350 E CA 2.254 58.696 56.400 0.071 0.000 0.930 350 E CB -0.094 29.657 29.700 0.084 0.000 0.936 350 E HN 0.851 nan 8.360 nan 0.000 0.466 351 G N 2.988 111.824 108.800 0.061 0.000 2.179 351 G HA2 -0.272 3.690 3.960 0.004 0.000 0.220 351 G HA3 -0.272 3.690 3.960 0.004 0.000 0.220 351 G C 0.726 175.437 174.900 -0.314 0.000 0.990 351 G CA 0.535 45.617 45.100 -0.029 0.000 0.646 351 G HN 0.907 nan 8.290 nan 0.000 0.517 352 T N -1.550 112.736 114.554 -0.447 0.000 3.134 352 T HA 0.248 4.601 4.350 0.004 0.000 0.260 352 T C 1.713 176.067 174.700 -0.576 0.000 1.027 352 T CA 0.852 62.303 62.100 -1.082 0.000 0.913 352 T CB -0.499 67.683 68.868 -1.143 0.000 1.046 352 T HN 0.723 nan 8.240 nan 0.000 0.553 353 H N 0.968 119.816 119.070 -0.370 0.000 2.559 353 H HA 0.258 4.812 4.556 -0.003 0.000 0.273 353 H C 0.886 176.155 175.328 -0.098 0.000 1.000 353 H CA 0.337 56.219 56.048 -0.277 0.000 1.195 353 H CB -0.066 29.122 29.762 -0.957 0.000 1.368 353 H HN 0.396 nan 8.280 nan 0.000 0.592 354 K N 0.330 120.497 120.400 -0.389 0.000 2.455 354 K HA 0.159 4.481 4.320 0.004 0.000 0.206 354 K C -0.635 175.901 176.600 -0.106 0.000 1.027 354 K CA -0.523 55.556 56.287 -0.347 0.000 1.113 354 K CB 0.511 32.717 32.500 -0.491 0.000 0.850 354 K HN -0.067 nan 8.250 nan 0.000 0.503 355 F N 2.388 122.101 119.950 -0.395 0.000 2.506 355 F HA 0.146 4.674 4.527 0.001 0.000 0.351 355 F C -1.739 173.850 175.800 -0.352 0.000 1.136 355 F CA -2.888 54.838 58.000 -0.457 0.000 1.298 355 F CB -0.084 38.398 39.000 -0.863 0.000 1.145 355 F HN -0.082 nan 8.300 nan 0.000 0.593 356 P HA 0.104 nan 4.420 nan 0.000 0.269 356 P C -1.100 176.127 177.300 -0.123 0.000 1.217 356 P CA -0.270 62.726 63.100 -0.172 0.000 0.783 356 P CB 0.396 31.981 31.700 -0.191 0.000 0.898 357 A N 2.210 124.923 122.820 -0.177 0.000 2.451 357 A HA 0.391 4.713 4.320 0.004 0.000 0.266 357 A C 1.472 179.085 177.584 0.048 0.000 1.119 357 A CA 0.389 52.405 52.037 -0.035 0.000 0.786 357 A CB -0.440 18.474 19.000 -0.145 0.000 1.061 357 A HN 0.582 nan 8.150 nan 0.000 0.503 358 A N 2.695 125.612 122.820 0.161 0.000 1.929 358 A HA 0.155 4.477 4.320 0.004 0.000 0.216 358 A C 0.847 178.611 177.584 0.301 0.000 1.176 358 A CA 1.198 53.359 52.037 0.206 0.000 0.628 358 A CB -0.028 19.096 19.000 0.207 0.000 0.816 358 A HN 0.830 nan 8.150 nan 0.000 0.444 359 E N -1.592 118.834 120.200 0.377 0.000 2.408 359 E HA 0.572 4.925 4.350 0.004 0.000 0.275 359 E C -1.583 175.218 176.600 0.335 0.000 0.935 359 E CA -0.723 55.902 56.400 0.374 0.000 0.775 359 E CB 1.933 31.939 29.700 0.509 0.000 1.277 359 E HN 0.259 nan 8.360 nan 0.000 0.455 360 I N 1.508 122.277 120.570 0.332 0.000 2.321 360 I HA 0.305 4.477 4.170 0.004 0.000 0.291 360 I C -0.805 175.539 176.117 0.379 0.000 0.998 360 I CA -0.670 60.808 61.300 0.296 0.000 1.227 360 I CB 0.569 38.682 38.000 0.188 0.000 1.368 360 I HN 0.238 nan 8.210 nan 0.000 0.466 361 W N 5.571 126.847 121.300 -0.040 0.000 2.496 361 W HA 0.531 5.196 4.660 0.007 0.000 0.327 361 W C -0.526 175.884 176.519 -0.183 0.000 1.086 361 W CA -0.975 56.298 57.345 -0.119 0.000 1.222 361 W CB 1.178 30.554 29.460 -0.139 0.000 1.304 361 W HN 0.010 nan 8.180 nan 0.000 0.547 362 V N 5.869 125.754 119.914 -0.049 0.000 2.378 362 V HA 0.404 4.527 4.120 0.004 0.000 0.288 362 V C 0.002 175.962 176.094 -0.222 0.000 1.016 362 V CA -0.918 61.196 62.300 -0.310 0.000 0.840 362 V CB 0.936 32.536 31.823 -0.372 0.000 0.994 362 V HN 0.331 nan 8.190 nan 0.000 0.431 363 M N 3.313 122.788 119.600 -0.209 0.000 2.364 363 M HA 0.453 4.936 4.480 0.004 0.000 0.334 363 M C -0.430 175.808 176.300 -0.104 0.000 1.107 363 M CA -0.648 54.611 55.300 -0.068 0.000 0.988 363 M CB 1.545 34.202 32.600 0.094 0.000 1.673 363 M HN 0.555 nan 8.290 nan 0.000 0.441 364 D N 2.451 122.797 120.400 -0.089 0.000 2.336 364 D HA 0.118 4.760 4.640 0.004 0.000 0.249 364 D C 0.944 177.166 176.300 -0.130 0.000 1.213 364 D CA 0.149 54.086 54.000 -0.106 0.000 0.870 364 D CB 1.192 41.926 40.800 -0.111 0.000 1.076 364 D HN 0.758 nan 8.370 nan 0.000 0.483 365 T N 0.807 115.288 114.554 -0.122 0.000 3.035 365 T HA -0.059 4.293 4.350 0.004 0.000 0.268 365 T C 1.905 176.463 174.700 -0.237 0.000 1.109 365 T CA 1.351 63.350 62.100 -0.167 0.000 1.119 365 T CB 0.014 68.745 68.868 -0.230 0.000 0.900 365 T HN 0.376 nan 8.240 nan 0.000 0.503 366 K N 1.993 122.288 120.400 -0.174 0.000 2.021 366 K HA 0.017 4.339 4.320 0.004 0.000 0.205 366 K C 2.590 179.055 176.600 -0.226 0.000 1.047 366 K CA 1.845 58.034 56.287 -0.163 0.000 0.943 366 K CB -1.709 30.730 32.500 -0.101 0.000 0.725 366 K HN 0.701 nan 8.250 nan 0.000 0.439 367 T N -1.913 112.513 114.554 -0.214 0.000 3.088 367 T HA 0.078 4.431 4.350 0.004 0.000 0.259 367 T C 0.747 175.254 174.700 -0.322 0.000 1.122 367 T CA 0.869 62.838 62.100 -0.218 0.000 1.095 367 T CB -0.343 68.433 68.868 -0.152 0.000 0.930 367 T HN 0.557 nan 8.240 nan 0.000 0.508 368 K N 0.789 120.901 120.400 -0.480 0.000 3.129 368 K HA -0.132 4.190 4.320 0.004 0.000 0.273 368 K C -0.584 175.842 176.600 -0.291 0.000 1.123 368 K CA 0.493 56.294 56.287 -0.810 0.000 0.800 368 K CB -1.151 30.628 32.500 -1.200 0.000 1.238 368 K HN 0.514 nan 8.250 nan 0.000 0.492 369 Q N 0.435 120.143 119.800 -0.152 0.000 2.387 369 Q HA 0.335 4.677 4.340 0.004 0.000 0.273 369 Q C -0.314 175.655 176.000 -0.052 0.000 1.089 369 Q CA -0.845 54.918 55.803 -0.066 0.000 0.824 369 Q CB 1.951 30.631 28.738 -0.096 0.000 1.367 369 Q HN 0.206 nan 8.270 nan 0.000 0.443 370 R N 0.784 121.240 120.500 -0.074 0.000 2.442 370 R HA 0.161 4.504 4.340 0.004 0.000 0.291 370 R C 0.824 177.024 176.300 -0.167 0.000 1.069 370 R CA 0.153 56.167 56.100 -0.144 0.000 1.022 370 R CB 0.414 30.540 30.300 -0.290 0.000 0.976 370 R HN 0.538 nan 8.270 nan 0.000 0.443 371 V N 0.641 120.457 119.914 -0.163 0.000 3.605 371 V HA 0.544 4.667 4.120 0.004 0.000 0.284 371 V C 0.107 176.111 176.094 -0.150 0.000 1.386 371 V CA 0.570 62.783 62.300 -0.145 0.000 1.053 371 V CB 0.161 31.912 31.823 -0.121 0.000 0.857 371 V HN 0.711 nan 8.190 nan 0.000 0.436 372 A N 1.253 123.963 122.820 -0.183 0.000 2.599 372 A HA 0.862 5.184 4.320 0.004 0.000 0.294 372 A C -0.823 176.641 177.584 -0.200 0.000 1.055 372 A CA -0.739 51.203 52.037 -0.159 0.000 0.683 372 A CB 1.408 20.351 19.000 -0.094 0.000 1.278 372 A HN 0.702 nan 8.150 nan 0.000 0.412 373 R N 0.796 121.193 120.500 -0.171 0.000 2.548 373 R HA 0.777 5.119 4.340 0.004 0.000 0.280 373 R C -1.241 175.054 176.300 -0.007 0.000 1.061 373 R CA -0.528 55.491 56.100 -0.134 0.000 0.915 373 R CB 1.063 31.120 30.300 -0.405 0.000 1.210 373 R HN 1.272 nan 8.270 nan 0.000 0.442 374 I N -1.763 118.862 120.570 0.092 0.000 3.074 374 I HA 0.646 4.819 4.170 0.004 0.000 0.310 374 I C -2.785 173.435 176.117 0.171 0.000 1.153 374 I CA -3.365 58.004 61.300 0.114 0.000 0.993 374 I CB 2.569 40.634 38.000 0.108 0.000 1.237 374 I HN 0.330 nan 8.210 nan 0.000 0.443 375 P HA 0.120 nan 4.420 nan 0.000 0.266 375 P C 0.601 178.018 177.300 0.194 0.000 1.195 375 P CA 0.142 63.350 63.100 0.180 0.000 0.768 375 P CB 0.789 32.579 31.700 0.149 0.000 0.838 376 G N 2.875 111.784 108.800 0.182 0.000 2.683 376 G HA2 -0.105 3.857 3.960 0.004 0.000 0.213 376 G HA3 -0.105 3.857 3.960 0.004 0.000 0.213 376 G C 0.405 175.356 174.900 0.085 0.000 1.142 376 G CA -0.244 44.949 45.100 0.154 0.000 0.793 376 G HN 0.530 nan 8.290 nan 0.000 0.534 377 R N -0.037 120.512 120.500 0.083 0.000 3.516 377 R HA -0.162 4.180 4.340 0.004 0.000 0.271 377 R C -0.097 176.186 176.300 -0.028 0.000 1.098 377 R CA 0.527 56.654 56.100 0.044 0.000 0.732 377 R CB -1.952 28.399 30.300 0.085 0.000 1.152 377 R HN 0.319 nan 8.270 nan 0.000 0.455 378 D N -2.593 117.772 120.400 -0.059 0.000 2.882 378 D HA -0.203 4.439 4.640 0.004 0.000 0.229 378 D C 0.322 176.500 176.300 -0.202 0.000 1.167 378 D CA 1.707 55.635 54.000 -0.120 0.000 0.759 378 D CB -1.020 39.720 40.800 -0.100 0.000 1.088 378 D HN 0.694 nan 8.370 nan 0.000 0.425 379 A N -0.425 122.209 122.820 -0.310 0.000 2.445 379 A HA 0.502 4.825 4.320 0.004 0.000 0.242 379 A C 1.358 178.475 177.584 -0.778 0.000 1.075 379 A CA -0.004 51.724 52.037 -0.514 0.000 0.777 379 A CB 0.489 19.127 19.000 -0.604 0.000 1.013 379 A HN 0.274 nan 8.150 nan 0.000 0.493 380 L N 0.512 121.448 121.223 -0.478 0.000 2.730 380 L HA 0.198 4.540 4.340 0.004 0.000 0.236 380 L C 0.503 177.452 176.870 0.131 0.000 1.061 380 L CA 0.427 55.159 54.840 -0.181 0.000 0.898 380 L CB 0.445 42.546 42.059 0.071 0.000 1.270 380 L HN 0.624 nan 8.230 nan 0.000 0.500 381 S N 0.207 116.030 115.700 0.204 0.000 2.595 381 S HA 0.795 5.267 4.470 0.004 0.000 0.281 381 S C -0.668 174.205 174.600 0.455 0.000 1.117 381 S CA -0.636 57.800 58.200 0.393 0.000 0.873 381 S CB 2.516 65.823 63.200 0.178 0.000 1.108 381 S HN 0.167 nan 8.310 nan 0.000 0.477 382 M N 0.000 119.791 119.600 0.318 0.000 2.716 382 M HA 0.860 5.343 4.480 0.004 0.000 0.278 382 M C -1.021 175.339 176.300 0.100 0.000 1.281 382 M CA -0.534 54.876 55.300 0.185 0.000 0.814 382 M CB 2.072 34.689 32.600 0.028 0.000 1.719 382 M HN 0.518 nan 8.290 nan 0.000 0.457 383 T N 0.591 115.196 114.554 0.085 0.000 2.889 383 T HA 0.679 5.031 4.350 0.004 0.000 0.315 383 T C -1.879 172.912 174.700 0.153 0.000 1.291 383 T CA -0.661 61.507 62.100 0.113 0.000 1.028 383 T CB 1.615 70.562 68.868 0.132 0.000 1.235 383 T HN 0.615 nan 8.240 nan 0.000 0.491 384 I N 2.941 123.589 120.570 0.131 0.000 2.493 384 I HA 0.446 4.618 4.170 0.004 0.000 0.298 384 I C -0.260 175.873 176.117 0.027 0.000 0.998 384 I CA -0.699 60.639 61.300 0.064 0.000 1.137 384 I CB 1.716 39.713 38.000 -0.004 0.000 1.310 384 I HN 0.765 nan 8.210 nan 0.000 0.445 385 D N 3.920 124.201 120.400 -0.198 0.000 2.349 385 D HA 0.254 4.896 4.640 0.004 0.000 0.232 385 D C 0.836 177.005 176.300 -0.218 0.000 1.071 385 D CA -0.321 53.415 54.000 -0.441 0.000 0.832 385 D CB 1.329 41.406 40.800 -1.206 0.000 1.086 385 D HN 0.281 nan 8.370 nan 0.000 0.504 386 Q N 2.287 122.004 119.800 -0.138 0.000 2.245 386 Q HA -0.105 4.237 4.340 0.004 0.000 0.201 386 Q C 1.229 177.177 176.000 -0.087 0.000 0.955 386 Q CA 1.080 56.823 55.803 -0.099 0.000 0.870 386 Q CB 0.075 28.751 28.738 -0.103 0.000 0.945 386 Q HN 0.582 nan 8.270 nan 0.000 0.461 387 Q N 0.026 119.759 119.800 -0.111 0.000 2.269 387 Q HA 0.013 4.356 4.340 0.004 0.000 0.201 387 Q C 1.166 177.128 176.000 -0.064 0.000 0.946 387 Q CA 0.920 56.679 55.803 -0.074 0.000 0.877 387 Q CB 0.326 29.027 28.738 -0.062 0.000 0.963 387 Q HN 0.054 nan 8.270 nan 0.000 0.472 388 R N 0.108 120.536 120.500 -0.120 0.000 2.437 388 R HA 0.231 4.573 4.340 0.004 0.000 0.257 388 R C -0.702 175.563 176.300 -0.059 0.000 0.927 388 R CA -0.071 55.980 56.100 -0.082 0.000 1.078 388 R CB 0.373 30.607 30.300 -0.109 0.000 1.161 388 R HN 0.114 nan 8.270 nan 0.000 0.529 389 N N 1.002 119.681 118.700 -0.036 0.000 2.708 389 N HA -0.200 4.542 4.740 0.004 0.000 0.255 389 N C -1.074 174.406 175.510 -0.050 0.000 1.046 389 N CA 0.914 53.982 53.050 0.030 0.000 0.715 389 N CB -1.203 37.328 38.487 0.073 0.000 0.895 389 N HN 0.232 nan 8.380 nan 0.000 0.545 390 L N -0.231 120.924 121.223 -0.114 0.000 2.323 390 L HA 0.685 5.028 4.340 0.004 0.000 0.265 390 L C 0.273 177.124 176.870 -0.032 0.000 1.012 390 L CA -0.718 54.080 54.840 -0.071 0.000 0.820 390 L CB 2.216 44.203 42.059 -0.119 0.000 1.334 390 L HN 0.155 nan 8.230 nan 0.000 0.427 391 M N 2.686 122.316 119.600 0.051 0.000 2.393 391 M HA 0.572 5.054 4.480 0.004 0.000 0.299 391 M C -1.974 174.453 176.300 0.212 0.000 1.103 391 M CA -0.471 54.862 55.300 0.054 0.000 0.910 391 M CB 1.978 34.460 32.600 -0.197 0.000 1.659 391 M HN 0.465 nan 8.290 nan 0.000 0.445 392 L N 3.665 124.996 121.223 0.179 0.000 2.325 392 L HA 0.710 5.052 4.340 0.004 0.000 0.278 392 L C -0.357 176.618 176.870 0.175 0.000 1.023 392 L CA -0.605 54.306 54.840 0.119 0.000 0.811 392 L CB 2.103 44.101 42.059 -0.102 0.000 1.249 392 L HN 0.740 nan 8.230 nan 0.000 0.431 393 T N 2.548 117.245 114.554 0.238 0.000 2.916 393 T HA 0.735 5.087 4.350 0.004 0.000 0.292 393 T C -1.296 173.484 174.700 0.134 0.000 1.064 393 T CA -0.559 61.705 62.100 0.274 0.000 1.011 393 T CB 2.425 71.544 68.868 0.418 0.000 1.152 393 T HN 0.320 nan 8.240 nan 0.000 0.510 394 L N 2.294 123.569 121.223 0.087 0.000 2.505 394 L HA 0.537 4.879 4.340 0.004 0.000 0.266 394 L C -0.757 176.083 176.870 -0.051 0.000 0.954 394 L CA -0.478 54.365 54.840 0.005 0.000 0.852 394 L CB 1.839 43.901 42.059 0.005 0.000 1.282 394 L HN 0.694 nan 8.230 nan 0.000 0.403 395 D N 1.999 122.357 120.400 -0.069 0.000 2.363 395 D HA 0.421 5.064 4.640 0.004 0.000 0.214 395 D C 1.086 177.332 176.300 -0.090 0.000 1.093 395 D CA 0.535 54.477 54.000 -0.097 0.000 0.837 395 D CB 0.822 41.569 40.800 -0.090 0.000 0.948 395 D HN 0.935 nan 8.370 nan 0.000 0.507 396 G N -0.762 107.988 108.800 -0.084 0.000 2.436 396 G HA2 -0.168 3.794 3.960 0.004 0.000 0.204 396 G HA3 -0.168 3.794 3.960 0.004 0.000 0.204 396 G C 1.082 175.942 174.900 -0.067 0.000 1.026 396 G CA 0.055 45.099 45.100 -0.094 0.000 0.658 396 G HN 0.746 nan 8.290 nan 0.000 0.499 397 G N -0.227 108.540 108.800 -0.055 0.000 2.597 397 G HA2 0.350 4.312 3.960 0.004 0.000 0.196 397 G HA3 0.350 4.312 3.960 0.004 0.000 0.196 397 G C 0.151 175.023 174.900 -0.047 0.000 1.176 397 G CA 0.616 45.694 45.100 -0.036 0.000 0.747 397 G HN 0.475 nan 8.290 nan 0.000 0.821 398 N N 0.402 119.066 118.700 -0.060 0.000 2.314 398 N HA 0.560 5.302 4.740 0.004 0.000 0.304 398 N C -1.349 174.114 175.510 -0.078 0.000 1.073 398 N CA -0.254 52.750 53.050 -0.077 0.000 0.822 398 N CB 3.032 41.481 38.487 -0.063 0.000 1.280 398 N HN -0.132 nan 8.380 nan 0.000 0.489 399 V N 2.049 121.898 119.914 -0.109 0.000 2.417 399 V HA 0.353 4.475 4.120 0.004 0.000 0.291 399 V C -0.245 175.804 176.094 -0.075 0.000 1.024 399 V CA -0.872 61.374 62.300 -0.091 0.000 0.861 399 V CB 1.403 33.140 31.823 -0.142 0.000 0.985 399 V HN 0.552 nan 8.190 nan 0.000 0.436 400 N N 3.232 121.917 118.700 -0.024 0.000 2.400 400 N HA 0.511 5.253 4.740 0.004 0.000 0.288 400 N C -0.887 174.580 175.510 -0.071 0.000 1.024 400 N CA -0.354 52.651 53.050 -0.075 0.000 0.894 400 N CB 2.534 41.010 38.487 -0.019 0.000 1.173 400 N HN 0.370 nan 8.380 nan 0.000 0.487 401 V N 3.060 122.873 119.914 -0.167 0.000 2.394 401 V HA 0.378 4.500 4.120 0.004 0.000 0.282 401 V C -0.819 175.154 176.094 -0.201 0.000 1.031 401 V CA -0.539 61.721 62.300 -0.066 0.000 0.881 401 V CB -0.010 31.837 31.823 0.040 0.000 0.982 401 V HN 0.506 nan 8.190 nan 0.000 0.451 402 Y N 1.654 121.980 120.300 0.044 0.000 2.446 402 Y HA 0.494 5.046 4.550 0.003 0.000 0.345 402 Y C 0.051 175.958 175.900 0.012 0.000 0.984 402 Y CA -1.018 57.099 58.100 0.029 0.000 1.058 402 Y CB 1.711 40.179 38.460 0.014 0.000 1.220 402 Y HN 0.651 nan 8.280 nan 0.000 0.455 403 D N 3.451 123.954 120.400 0.171 0.000 2.280 403 D HA 0.222 4.864 4.640 0.004 0.000 0.243 403 D C -0.002 176.337 176.300 0.066 0.000 1.129 403 D CA -0.279 53.776 54.000 0.091 0.000 0.848 403 D CB 0.658 41.502 40.800 0.073 0.000 1.107 403 D HN 0.578 nan 8.370 nan 0.000 0.471 404 I N 1.039 121.598 120.570 -0.017 0.000 3.569 404 I HA 0.213 4.385 4.170 0.004 0.000 0.334 404 I C 0.931 176.949 176.117 -0.166 0.000 1.570 404 I CA -0.495 60.758 61.300 -0.079 0.000 1.082 404 I CB 0.259 38.136 38.000 -0.206 0.000 1.323 404 I HN 0.193 nan 8.210 nan 0.000 0.489 405 S N -0.546 115.102 115.700 -0.087 0.000 2.453 405 S HA 0.089 4.562 4.470 0.004 0.000 0.231 405 S C 0.903 175.469 174.600 -0.057 0.000 1.005 405 S CA 0.378 58.534 58.200 -0.074 0.000 0.949 405 S CB -0.243 62.953 63.200 -0.008 0.000 0.774 405 S HN 0.575 nan 8.310 nan 0.000 0.510 406 Q N 0.435 120.213 119.800 -0.036 0.000 2.359 406 Q HA 0.456 4.798 4.340 0.004 0.000 0.275 406 Q C -2.215 173.775 176.000 -0.017 0.000 1.082 406 Q CA -2.423 53.368 55.803 -0.020 0.000 0.849 406 Q CB 0.729 29.466 28.738 -0.002 0.000 1.377 406 Q HN -0.030 nan 8.270 nan 0.000 0.452 407 P HA -0.192 nan 4.420 nan 0.000 0.216 407 P C -0.150 177.143 177.300 -0.012 0.000 1.157 407 P CA 1.420 64.501 63.100 -0.032 0.000 0.880 407 P CB 0.336 32.008 31.700 -0.046 0.000 0.791 408 E N 0.115 120.316 120.200 0.001 0.000 2.194 408 E HA 0.186 4.538 4.350 0.004 0.000 0.284 408 E C -2.267 174.370 176.600 0.062 0.000 1.035 408 E CA -2.675 53.739 56.400 0.023 0.000 0.836 408 E CB 0.367 30.075 29.700 0.014 0.000 1.070 408 E HN 0.038 nan 8.360 nan 0.000 0.401 409 P HA 0.060 nan 4.420 nan 0.000 0.271 409 P C -1.316 176.102 177.300 0.196 0.000 1.218 409 P CA 0.049 63.229 63.100 0.133 0.000 0.780 409 P CB 0.562 32.294 31.700 0.052 0.000 0.901 410 K N 1.787 122.327 120.400 0.233 0.000 2.376 410 K HA 0.399 4.721 4.320 0.004 0.000 0.257 410 K C -0.811 175.902 176.600 0.189 0.000 0.939 410 K CA -1.057 55.343 56.287 0.188 0.000 0.809 410 K CB 1.535 34.095 32.500 0.101 0.000 1.121 410 K HN 0.273 nan 8.250 nan 0.000 0.425 411 L N 4.813 126.089 121.223 0.088 0.000 2.361 411 L HA 0.111 4.453 4.340 0.004 0.000 0.278 411 L C 0.341 177.129 176.870 -0.137 0.000 1.113 411 L CA 0.469 55.172 54.840 -0.228 0.000 0.849 411 L CB 0.200 42.123 42.059 -0.227 0.000 1.155 411 L HN 0.757 nan 8.230 nan 0.000 0.452 412 L N 4.858 125.984 121.223 -0.162 0.000 2.286 412 L HA 0.292 4.635 4.340 0.004 0.000 0.203 412 L C 0.775 177.605 176.870 -0.066 0.000 1.068 412 L CA 0.188 54.992 54.840 -0.061 0.000 0.811 412 L CB -0.234 41.826 42.059 0.002 0.000 0.989 412 L HN 0.783 nan 8.230 nan 0.000 0.467 413 R N -1.602 118.833 120.500 -0.108 0.000 2.774 413 R HA 0.407 4.750 4.340 0.004 0.000 0.279 413 R C -1.557 174.676 176.300 -0.112 0.000 1.022 413 R CA -0.725 55.325 56.100 -0.084 0.000 0.855 413 R CB 1.135 31.413 30.300 -0.036 0.000 1.279 413 R HN -0.311 nan 8.270 nan 0.000 0.485 414 T N 1.669 116.171 114.554 -0.087 0.000 2.824 414 T HA 0.508 4.861 4.350 0.004 0.000 0.282 414 T C -0.224 174.426 174.700 -0.083 0.000 0.993 414 T CA -0.655 61.392 62.100 -0.089 0.000 0.967 414 T CB 1.043 69.865 68.868 -0.076 0.000 0.960 414 T HN 0.376 nan 8.240 nan 0.000 0.441 415 I N 3.418 123.918 120.570 -0.116 0.000 2.307 415 I HA 0.254 4.426 4.170 0.004 0.000 0.289 415 I C 0.364 176.385 176.117 -0.160 0.000 1.021 415 I CA -0.770 60.433 61.300 -0.163 0.000 1.224 415 I CB 0.761 38.582 38.000 -0.298 0.000 1.376 415 I HN 0.415 nan 8.210 nan 0.000 0.470 416 E N 5.010 125.148 120.200 -0.104 0.000 2.283 416 E HA 0.270 4.622 4.350 0.004 0.000 0.278 416 E C 0.896 177.456 176.600 -0.066 0.000 1.027 416 E CA -0.110 56.246 56.400 -0.074 0.000 0.843 416 E CB 1.468 31.141 29.700 -0.045 0.000 1.062 416 E HN 0.888 nan 8.360 nan 0.000 0.401 417 G N 2.434 111.203 108.800 -0.050 0.000 2.198 417 G HA2 -0.320 3.642 3.960 0.004 0.000 0.257 417 G HA3 -0.320 3.642 3.960 0.004 0.000 0.257 417 G C 0.906 175.820 174.900 0.022 0.000 1.042 417 G CA 0.398 45.491 45.100 -0.012 0.000 0.791 417 G HN 0.614 nan 8.290 nan 0.000 0.502 418 A N -1.336 121.455 122.820 -0.049 0.000 2.067 418 A HA 0.669 4.991 4.320 0.004 0.000 0.219 418 A C 1.541 179.306 177.584 0.302 0.000 1.158 418 A CA 2.152 54.170 52.037 -0.031 0.000 0.661 418 A CB 0.041 18.842 19.000 -0.332 0.000 0.801 418 A HN 2.383 nan 8.150 nan 0.000 0.452 419 A N -1.837 121.090 122.820 0.177 0.000 2.610 419 A HA 0.617 4.939 4.320 0.004 0.000 0.291 419 A C 0.098 177.738 177.584 0.093 0.000 1.086 419 A CA -0.106 52.046 52.037 0.192 0.000 0.677 419 A CB 0.317 19.369 19.000 0.087 0.000 1.278 419 A HN 0.091 nan 8.150 nan 0.000 0.414 420 E N -0.219 120.029 120.200 0.080 0.000 2.140 420 E HA 0.321 4.673 4.350 0.004 0.000 0.191 420 E C 0.505 177.107 176.600 0.003 0.000 0.973 420 E CA 0.997 57.423 56.400 0.043 0.000 0.829 420 E CB 0.374 30.111 29.700 0.062 0.000 0.781 420 E HN 0.839 nan 8.360 nan 0.000 0.466 421 A N 1.240 124.049 122.820 -0.017 0.000 3.158 421 A HA 0.302 4.625 4.320 0.004 0.000 0.302 421 A C -0.791 176.732 177.584 -0.101 0.000 1.162 421 A CA -0.424 51.577 52.037 -0.060 0.000 0.824 421 A CB 1.022 20.006 19.000 -0.026 0.000 1.322 421 A HN 0.000 nan 8.150 nan 0.000 0.510 422 S N 1.008 116.643 115.700 -0.107 0.000 2.482 422 S HA 0.728 5.200 4.470 0.004 0.000 0.303 422 S C 0.116 174.620 174.600 -0.160 0.000 1.091 422 S CA -0.475 57.649 58.200 -0.125 0.000 1.057 422 S CB 0.763 63.917 63.200 -0.078 0.000 1.031 422 S HN 0.579 nan 8.310 nan 0.000 0.485 423 L N 3.701 124.801 121.223 -0.205 0.000 3.122 423 L HA 0.467 4.809 4.340 0.004 0.000 0.274 423 L C 0.214 177.005 176.870 -0.133 0.000 1.222 423 L CA -0.010 54.694 54.840 -0.227 0.000 1.028 423 L CB 0.403 42.184 42.059 -0.465 0.000 1.386 423 L HN 0.619 nan 8.230 nan 0.000 0.578 424 Q N 1.006 120.751 119.800 -0.091 0.000 2.268 424 Q HA 0.485 4.827 4.340 0.004 0.000 0.266 424 Q C -2.021 173.972 176.000 -0.012 0.000 1.006 424 Q CA -0.177 55.606 55.803 -0.033 0.000 0.824 424 Q CB 3.621 32.336 28.738 -0.039 0.000 1.306 424 Q HN -0.059 nan 8.270 nan 0.000 0.424 425 V N 3.654 123.573 119.914 0.008 0.000 2.823 425 V HA 0.634 4.756 4.120 0.004 0.000 0.312 425 V C -1.664 174.430 176.094 0.000 0.000 1.072 425 V CA -0.141 62.155 62.300 -0.008 0.000 0.937 425 V CB 2.368 34.157 31.823 -0.057 0.000 1.013 425 V HN 0.921 nan 8.190 nan 0.000 0.430 426 Q N 4.139 123.948 119.800 0.016 0.000 2.345 426 Q HA 0.506 4.849 4.340 0.004 0.000 0.275 426 Q C -1.649 174.394 176.000 0.072 0.000 1.063 426 Q CA -0.497 55.349 55.803 0.072 0.000 0.819 426 Q CB 2.976 31.791 28.738 0.128 0.000 1.356 426 Q HN 0.696 nan 8.270 nan 0.000 0.418 427 F N 0.812 120.838 119.950 0.127 0.000 2.410 427 F HA 0.098 4.627 4.527 0.004 0.000 0.334 427 F C 1.034 176.991 175.800 0.262 0.000 1.134 427 F CA -0.149 57.942 58.000 0.152 0.000 1.227 427 F CB 0.547 39.582 39.000 0.058 0.000 1.194 427 F HN 0.448 nan 8.300 nan 0.000 0.571 428 H N 3.661 123.018 119.070 0.478 0.000 2.886 428 H HA 0.126 4.685 4.556 0.005 0.000 0.329 428 H C -2.274 173.207 175.328 0.255 0.000 1.044 428 H CA -1.612 54.681 56.048 0.408 0.000 1.456 428 H CB 0.919 30.906 29.762 0.374 0.000 1.464 428 H HN 0.203 nan 8.280 nan 0.000 0.573 429 P HA 0.005 nan 4.420 nan 0.000 0.268 429 P C -0.853 176.575 177.300 0.213 0.000 1.204 429 P CA -0.085 63.095 63.100 0.133 0.000 0.768 429 P CB 0.749 32.456 31.700 0.012 0.000 0.842 430 V N 3.203 123.189 119.914 0.121 0.000 2.487 430 V HA 0.630 4.753 4.120 0.004 0.000 0.298 430 V C 0.960 177.081 176.094 0.044 0.000 1.028 430 V CA 0.462 62.816 62.300 0.090 0.000 0.860 430 V CB 0.757 32.620 31.823 0.067 0.000 0.991 430 V HN 1.003 nan 8.190 nan 0.000 0.427 431 G N 3.944 112.770 108.800 0.043 0.000 2.574 431 G HA2 0.166 4.129 3.960 0.004 0.000 0.286 431 G HA3 0.166 4.129 3.960 0.004 0.000 0.286 431 G C 1.025 175.937 174.900 0.020 0.000 1.212 431 G CA 0.573 45.688 45.100 0.025 0.000 0.979 431 G HN 2.380 nan 8.290 nan 0.000 0.557 432 G N -3.056 105.750 108.800 0.010 0.000 2.176 432 G HA2 0.017 3.979 3.960 0.004 0.000 0.232 432 G HA3 0.017 3.979 3.960 0.004 0.000 0.232 432 G C 0.851 175.759 174.900 0.013 0.000 0.986 432 G CA 1.410 46.515 45.100 0.009 0.000 0.643 432 G HN 1.940 nan 8.290 nan 0.000 0.522 433 T N 0.000 114.562 114.554 0.013 0.000 3.816 433 T HA 0.000 4.352 4.350 0.004 0.000 0.228 433 T CA 0.000 62.109 62.100 0.015 0.000 1.349 433 T CB 0.000 68.876 68.868 0.014 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658