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 2i0t_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPVGG T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.005 0.000 0.921 73 R CB 0.000 30.302 30.300 0.004 0.000 0.687 74 E N 0.416 120.621 120.200 0.008 0.000 2.336 74 E HA 0.581 4.933 4.350 0.004 0.000 0.267 74 E C -1.529 175.079 176.600 0.014 0.000 0.906 74 E CA -1.141 55.265 56.400 0.010 0.000 0.781 74 E CB 3.383 33.087 29.700 0.007 0.000 1.261 74 E HN -0.052 nan 8.360 nan 0.000 0.436 75 V N 2.096 122.022 119.914 0.020 0.000 2.686 75 V HA 0.216 4.338 4.120 0.004 0.000 0.306 75 V C -0.989 175.126 176.094 0.036 0.000 1.065 75 V CA -0.878 61.437 62.300 0.025 0.000 0.894 75 V CB 1.782 33.621 31.823 0.026 0.000 1.004 75 V HN 0.504 nan 8.190 nan 0.000 0.424 76 L N 5.409 126.654 121.223 0.037 0.000 2.360 76 L HA 0.680 5.022 4.340 0.004 0.000 0.276 76 L C 0.491 177.405 176.870 0.073 0.000 1.121 76 L CA 0.947 55.818 54.840 0.051 0.000 0.845 76 L CB 1.097 43.181 42.059 0.041 0.000 1.143 76 L HN 0.968 nan 8.230 nan 0.000 0.452 77 T N 1.797 116.427 114.554 0.127 0.000 2.908 77 T HA 0.914 5.267 4.350 0.004 0.000 0.290 77 T C 0.035 174.862 174.700 0.211 0.000 1.034 77 T CA -0.262 61.931 62.100 0.155 0.000 1.010 77 T CB 1.638 70.627 68.868 0.202 0.000 1.068 77 T HN 0.771 nan 8.240 nan 0.000 0.481 78 G N -1.190 107.651 108.800 0.068 0.000 3.107 78 G HA2 0.615 4.577 3.960 0.004 0.000 0.232 78 G HA3 0.615 4.577 3.960 0.004 0.000 0.232 78 G C 0.768 175.528 174.900 -0.234 0.000 1.339 78 G CA -0.564 44.561 45.100 0.043 0.000 1.033 78 G HN 1.955 nan 8.290 nan 0.000 0.567 79 G N -1.632 107.084 108.800 -0.139 0.000 2.157 79 G HA2 -0.218 3.745 3.960 0.004 0.000 0.248 79 G HA3 -0.218 3.745 3.960 0.004 0.000 0.248 79 G C 0.343 175.110 174.900 -0.221 0.000 0.979 79 G CA 0.471 45.464 45.100 -0.179 0.000 0.650 79 G HN 0.797 nan 8.290 nan 0.000 0.529 80 H N 0.527 119.615 119.070 0.029 0.000 2.505 80 H HA 0.561 5.119 4.556 0.004 0.000 0.351 80 H C 0.454 175.797 175.328 0.026 0.000 1.151 80 H CA 0.506 56.567 56.048 0.022 0.000 1.339 80 H CB 1.392 31.164 29.762 0.017 0.000 1.483 80 H HN 0.214 nan 8.280 nan 0.000 0.558 81 S N 0.564 116.352 115.700 0.147 0.000 2.672 81 S HA 0.165 4.638 4.470 0.004 0.000 0.276 81 S C 0.273 174.912 174.600 0.065 0.000 1.207 81 S CA -0.898 57.354 58.200 0.087 0.000 1.002 81 S CB 1.395 64.629 63.200 0.058 0.000 0.998 81 S HN 0.297 nan 8.310 nan 0.000 0.542 82 V N 3.058 122.993 119.914 0.034 0.000 2.720 82 V HA -0.032 4.091 4.120 0.004 0.000 0.307 82 V C 1.654 177.735 176.094 -0.022 0.000 1.071 82 V CA 0.758 63.052 62.300 -0.009 0.000 1.199 82 V CB 0.771 32.579 31.823 -0.024 0.000 0.900 82 V HN 1.137 nan 8.190 nan 0.000 0.494 83 S N 3.389 119.063 115.700 -0.043 0.000 2.428 83 S HA 0.128 4.600 4.470 0.004 0.000 0.230 83 S C 0.837 175.408 174.600 -0.048 0.000 1.014 83 S CA 0.445 58.620 58.200 -0.042 0.000 0.957 83 S CB 0.025 63.193 63.200 -0.052 0.000 0.784 83 S HN 1.094 nan 8.310 nan 0.000 0.499 84 A N 2.892 125.673 122.820 -0.065 0.000 2.306 84 A HA 0.754 5.077 4.320 0.004 0.000 0.330 84 A C -2.511 175.031 177.584 -0.070 0.000 1.146 84 A CA -2.240 49.755 52.037 -0.070 0.000 0.827 84 A CB 0.523 19.471 19.000 -0.087 0.000 1.178 84 A HN 0.334 nan 8.150 nan 0.000 0.490 85 P HA 0.104 nan 4.420 nan 0.000 0.274 85 P C 0.193 177.434 177.300 -0.098 0.000 1.246 85 P CA -0.073 62.986 63.100 -0.067 0.000 0.795 85 P CB 0.634 32.307 31.700 -0.046 0.000 1.006 86 Q N 0.535 120.243 119.800 -0.152 0.000 2.112 86 Q HA -0.206 4.137 4.340 0.004 0.000 0.206 86 Q C 1.803 177.722 176.000 -0.134 0.000 0.987 86 Q CA 1.675 57.280 55.803 -0.330 0.000 0.858 86 Q CB -0.153 28.292 28.738 -0.489 0.000 0.905 86 Q HN 0.611 nan 8.270 nan 0.000 0.420 87 E N 0.270 120.464 120.200 -0.010 0.000 2.409 87 E HA -0.161 4.192 4.350 0.004 0.000 0.198 87 E C 0.629 177.350 176.600 0.201 0.000 1.024 87 E CA 0.850 57.319 56.400 0.114 0.000 0.861 87 E CB -0.133 29.618 29.700 0.085 0.000 0.788 87 E HN 0.300 nan 8.360 nan 0.000 0.521 88 N N 0.534 119.281 118.700 0.078 0.000 2.353 88 N HA 0.070 4.812 4.740 0.004 0.000 0.185 88 N C -0.077 175.505 175.510 0.121 0.000 1.098 88 N CA 0.095 53.136 53.050 -0.016 0.000 0.872 88 N CB 0.345 38.746 38.487 -0.145 0.000 0.970 88 N HN 0.134 nan 8.380 nan 0.000 0.467 89 R N 0.704 121.299 120.500 0.158 0.000 2.428 89 R HA 0.535 4.877 4.340 0.004 0.000 0.294 89 R C 0.066 176.402 176.300 0.061 0.000 1.000 89 R CA -0.493 55.624 56.100 0.029 0.000 0.960 89 R CB 1.503 31.749 30.300 -0.090 0.000 1.076 89 R HN 0.114 nan 8.270 nan 0.000 0.475 90 I N -1.670 118.793 120.570 -0.178 0.000 2.934 90 I HA 0.513 4.685 4.170 0.004 0.000 0.306 90 I C -1.372 174.437 176.117 -0.514 0.000 1.110 90 I CA -1.301 59.848 61.300 -0.252 0.000 1.019 90 I CB 2.024 39.882 38.000 -0.236 0.000 1.227 90 I HN 0.434 nan 8.210 nan 0.000 0.434 91 Y N 3.045 123.358 120.300 0.021 0.000 2.326 91 Y HA 0.593 5.145 4.550 0.004 0.000 0.329 91 Y C -0.506 175.406 175.900 0.020 0.000 0.973 91 Y CA -0.934 57.188 58.100 0.036 0.000 1.162 91 Y CB 2.155 40.623 38.460 0.013 0.000 1.147 91 Y HN 0.276 nan 8.280 nan 0.000 0.456 92 V N 5.207 125.217 119.914 0.159 0.000 2.347 92 V HA 0.236 4.358 4.120 0.004 0.000 0.280 92 V C -0.064 176.054 176.094 0.041 0.000 1.021 92 V CA -0.742 61.616 62.300 0.097 0.000 0.847 92 V CB 1.160 33.070 31.823 0.145 0.000 0.990 92 V HN 0.710 nan 8.190 nan 0.000 0.444 93 M N 4.866 124.457 119.600 -0.014 0.000 2.264 93 M HA 0.326 4.808 4.480 0.004 0.000 0.340 93 M C -0.347 175.871 176.300 -0.136 0.000 1.420 93 M CA -0.133 55.118 55.300 -0.081 0.000 1.254 93 M CB 0.046 32.591 32.600 -0.092 0.000 1.575 93 M HN 0.573 nan 8.290 nan 0.000 0.452 94 D N 2.367 122.646 120.400 -0.201 0.000 2.380 94 D HA 0.161 4.803 4.640 0.004 0.000 0.230 94 D C 0.878 177.082 176.300 -0.160 0.000 1.154 94 D CA 0.178 54.060 54.000 -0.197 0.000 0.859 94 D CB 1.002 41.606 40.800 -0.328 0.000 1.045 94 D HN 0.754 nan 8.370 nan 0.000 0.495 95 S N 2.224 117.846 115.700 -0.129 0.000 2.419 95 S HA -0.137 4.335 4.470 0.004 0.000 0.233 95 S C 1.130 175.694 174.600 -0.059 0.000 1.016 95 S CA 0.494 58.629 58.200 -0.108 0.000 0.974 95 S CB -0.449 62.706 63.200 -0.076 0.000 0.786 95 S HN 0.515 nan 8.310 nan 0.000 0.492 96 V N 1.640 121.541 119.914 -0.022 0.000 5.830 96 V HA -0.237 3.885 4.120 0.004 0.000 0.274 96 V C 0.789 176.901 176.094 0.029 0.000 0.632 96 V CA 0.983 63.297 62.300 0.023 0.000 0.594 96 V CB -3.000 28.845 31.823 0.037 0.000 0.249 96 V HN 0.609 nan 8.190 nan 0.000 0.697 97 F N 0.717 120.604 119.950 -0.105 0.000 2.202 97 F HA -0.199 4.321 4.527 -0.011 0.000 0.301 97 F C 2.109 177.831 175.800 -0.130 0.000 1.082 97 F CA 2.446 60.376 58.000 -0.116 0.000 1.313 97 F CB 0.069 38.999 39.000 -0.116 0.000 1.024 97 F HN 0.341 nan 8.300 nan 0.000 0.495 98 M N -1.018 118.534 119.600 -0.080 0.000 2.358 98 M HA -0.148 4.334 4.480 0.004 0.000 0.264 98 M C 0.128 175.963 176.300 -0.776 0.000 1.064 98 M CA 1.520 56.609 55.300 -0.353 0.000 1.093 98 M CB -0.918 31.503 32.600 -0.298 0.000 1.401 98 M HN 0.137 nan 8.290 nan 0.000 0.440 99 H N -0.529 118.505 119.070 -0.061 0.000 2.597 99 H HA 0.184 4.744 4.556 0.006 0.000 0.225 99 H C 0.650 175.947 175.328 -0.053 0.000 1.422 99 H CA -0.417 55.604 56.048 -0.046 0.000 1.335 99 H CB 0.268 30.022 29.762 -0.014 0.000 1.783 99 H HN 0.095 nan 8.280 nan 0.000 0.513 100 L N 2.002 123.185 121.223 -0.067 0.000 2.362 100 L HA -0.085 4.257 4.340 0.004 0.000 0.219 100 L C 2.242 179.105 176.870 -0.012 0.000 1.134 100 L CA 1.798 56.558 54.840 -0.133 0.000 0.807 100 L CB -0.344 41.518 42.059 -0.329 0.000 0.927 100 L HN 0.430 nan 8.230 nan 0.000 0.447 101 T N -4.226 110.430 114.554 0.171 0.000 3.113 101 T HA -0.091 4.261 4.350 0.004 0.000 0.263 101 T C 1.244 176.009 174.700 0.108 0.000 1.143 101 T CA 0.787 63.020 62.100 0.222 0.000 1.090 101 T CB -0.287 68.698 68.868 0.195 0.000 0.922 101 T HN 0.496 nan 8.240 nan 0.000 0.521 102 E N 1.963 122.206 120.200 0.071 0.000 2.989 102 E HA 0.225 4.577 4.350 0.004 0.000 0.207 102 E C -0.059 176.549 176.600 0.012 0.000 0.989 102 E CA -0.380 56.049 56.400 0.049 0.000 1.186 102 E CB 0.421 30.155 29.700 0.057 0.000 1.141 102 E HN 0.636 nan 8.360 nan 0.000 0.454 103 S N 1.295 116.974 115.700 -0.034 0.000 2.569 103 S HA 0.216 4.688 4.470 0.004 0.000 0.274 103 S C 0.210 174.758 174.600 -0.086 0.000 1.353 103 S CA -0.422 57.727 58.200 -0.084 0.000 1.023 103 S CB 1.051 64.169 63.200 -0.137 0.000 0.876 103 S HN 0.392 nan 8.310 nan 0.000 0.540 104 R N -0.297 120.121 120.500 -0.137 0.000 2.712 104 R HA 0.475 4.818 4.340 0.004 0.000 0.272 104 R C -2.213 173.960 176.300 -0.212 0.000 1.032 104 R CA -0.897 55.118 56.100 -0.141 0.000 0.874 104 R CB 0.418 30.679 30.300 -0.066 0.000 1.256 104 R HN 0.494 nan 8.270 nan 0.000 0.468 105 V N 1.781 121.611 119.914 -0.140 0.000 2.407 105 V HA 0.386 4.508 4.120 0.004 0.000 0.278 105 V C 0.022 176.148 176.094 0.053 0.000 1.037 105 V CA -0.576 61.684 62.300 -0.067 0.000 0.900 105 V CB 0.840 32.655 31.823 -0.013 0.000 0.983 105 V HN 0.650 nan 8.190 nan 0.000 0.459 106 H N 2.479 121.622 119.070 0.122 0.000 2.488 106 H HA 0.541 5.100 4.556 0.006 0.000 0.322 106 H C -0.624 174.703 175.328 -0.002 0.000 1.078 106 H CA -0.870 55.262 56.048 0.139 0.000 1.260 106 H CB 1.854 31.858 29.762 0.402 0.000 1.425 106 H HN 0.476 nan 8.280 nan 0.000 0.471 107 V N 4.997 124.788 119.914 -0.205 0.000 2.370 107 V HA 0.172 4.294 4.120 0.004 0.000 0.279 107 V C -0.616 175.161 176.094 -0.529 0.000 1.029 107 V CA -0.480 61.598 62.300 -0.369 0.000 0.870 107 V CB 0.089 31.698 31.823 -0.356 0.000 0.984 107 V HN 0.654 nan 8.190 nan 0.000 0.451 108 Y N 1.438 121.568 120.300 -0.283 0.000 2.570 108 Y HA 0.447 4.999 4.550 0.003 0.000 0.345 108 Y C 0.118 175.929 175.900 -0.149 0.000 1.014 108 Y CA -0.921 57.079 58.100 -0.166 0.000 1.063 108 Y CB 1.822 40.249 38.460 -0.056 0.000 1.272 108 Y HN 0.558 nan 8.280 nan 0.000 0.477 109 D N 1.423 121.866 120.400 0.072 0.000 2.347 109 D HA 0.012 4.654 4.640 0.004 0.000 0.235 109 D C 0.323 176.639 176.300 0.028 0.000 1.149 109 D CA -0.249 53.746 54.000 -0.009 0.000 0.850 109 D CB 0.612 41.373 40.800 -0.065 0.000 1.061 109 D HN 0.612 nan 8.370 nan 0.000 0.487 110 Y N 1.842 122.160 120.300 0.030 0.000 2.509 110 Y HA -0.069 4.484 4.550 0.004 0.000 0.293 110 Y C 1.971 177.889 175.900 0.031 0.000 1.133 110 Y CA 1.259 59.370 58.100 0.017 0.000 1.283 110 Y CB -0.724 37.747 38.460 0.018 0.000 1.001 110 Y HN 0.295 nan 8.280 nan 0.000 0.555 111 T N -1.460 112.778 114.554 -0.527 0.000 3.023 111 T HA -0.079 4.274 4.350 0.004 0.000 0.266 111 T C 0.997 175.621 174.700 -0.127 0.000 1.093 111 T CA 1.125 63.008 62.100 -0.361 0.000 1.129 111 T CB -0.469 68.151 68.868 -0.412 0.000 0.899 111 T HN 0.630 nan 8.240 nan 0.000 0.491 112 N N -0.471 118.180 118.700 -0.083 0.000 2.036 112 N HA 0.243 4.986 4.740 0.004 0.000 0.228 112 N C 1.269 176.788 175.510 0.015 0.000 1.368 112 N CA 0.299 53.331 53.050 -0.029 0.000 0.846 112 N CB -0.049 38.416 38.487 -0.037 0.000 1.145 112 N HN 0.510 nan 8.380 nan 0.000 0.502 113 G N 0.837 109.666 108.800 0.048 0.000 2.148 113 G HA2 -0.375 3.588 3.960 0.004 0.000 0.254 113 G HA3 -0.375 3.588 3.960 0.004 0.000 0.254 113 G C -0.160 174.892 174.900 0.253 0.000 0.981 113 G CA 0.564 45.733 45.100 0.114 0.000 0.670 113 G HN 0.689 nan 8.290 nan 0.000 0.528 114 K N -0.080 120.421 120.400 0.170 0.000 2.298 114 K HA 0.480 4.802 4.320 0.004 0.000 0.280 114 K C -0.006 176.640 176.600 0.077 0.000 1.032 114 K CA -0.879 55.483 56.287 0.125 0.000 0.958 114 K CB 0.144 32.658 32.500 0.024 0.000 0.978 114 K HN 0.083 nan 8.250 nan 0.000 0.472 115 F N 5.800 125.618 119.950 -0.219 0.000 2.467 115 F HA 0.136 4.665 4.527 0.003 0.000 0.362 115 F C 0.274 175.860 175.800 -0.357 0.000 1.090 115 F CA -0.085 57.537 58.000 -0.629 0.000 1.202 115 F CB 0.483 39.148 39.000 -0.558 0.000 1.113 115 F HN 0.529 nan 8.300 nan 0.000 0.541 116 L N 4.975 125.657 121.223 -0.902 0.000 2.575 116 L HA 0.486 4.829 4.340 0.004 0.000 0.228 116 L C 0.961 177.478 176.870 -0.588 0.000 1.075 116 L CA 0.377 54.888 54.840 -0.548 0.000 0.867 116 L CB -0.148 41.682 42.059 -0.382 0.000 1.097 116 L HN 0.866 nan 8.230 nan 0.000 0.485 117 G N 0.552 108.701 108.800 -1.085 0.000 2.343 117 G HA2 0.365 4.327 3.960 0.004 0.000 0.289 117 G HA3 0.365 4.327 3.960 0.004 0.000 0.289 117 G C -1.551 173.041 174.900 -0.513 0.000 1.295 117 G CA -0.330 44.422 45.100 -0.581 0.000 0.869 117 G HN -0.037 nan 8.290 nan 0.000 0.522 118 M N -1.830 117.710 119.600 -0.101 0.000 2.603 118 M HA 0.773 5.255 4.480 0.004 0.000 0.275 118 M C -1.729 174.565 176.300 -0.010 0.000 1.226 118 M CA -1.099 54.229 55.300 0.047 0.000 0.870 118 M CB 2.170 34.955 32.600 0.309 0.000 1.716 118 M HN 0.683 nan 8.290 nan 0.000 0.482 119 V N 2.039 121.889 119.914 -0.107 0.000 2.483 119 V HA 0.586 4.709 4.120 0.004 0.000 0.297 119 V C -2.324 173.594 176.094 -0.293 0.000 1.027 119 V CA -1.345 60.712 62.300 -0.404 0.000 0.855 119 V CB 1.936 33.335 31.823 -0.706 0.000 0.995 119 V HN 0.713 nan 8.190 nan 0.000 0.424 120 P HA 0.226 nan 4.420 nan 0.000 0.276 120 P C 0.190 177.456 177.300 -0.056 0.000 1.230 120 P CA 0.038 63.114 63.100 -0.040 0.000 0.776 120 P CB 1.111 32.870 31.700 0.097 0.000 0.888 121 T N -0.909 113.615 114.554 -0.049 0.000 3.337 121 T HA 0.536 4.888 4.350 0.004 0.000 0.299 121 T C 0.711 175.357 174.700 -0.091 0.000 0.998 121 T CA 0.292 62.355 62.100 -0.063 0.000 0.948 121 T CB -0.455 68.351 68.868 -0.103 0.000 1.170 121 T HN 0.609 nan 8.240 nan 0.000 0.508 122 A N 1.889 124.677 122.820 -0.054 0.000 5.584 122 A HA -0.163 4.159 4.320 0.004 0.000 0.303 122 A C -0.038 177.532 177.584 -0.024 0.000 1.923 122 A CA 0.779 52.770 52.037 -0.076 0.000 0.717 122 A CB -1.754 17.026 19.000 -0.365 0.000 1.281 122 A HN 1.154 nan 8.150 nan 0.000 0.379 123 F N 3.239 123.092 119.950 -0.161 0.000 2.444 123 F HA 0.459 4.980 4.527 -0.010 0.000 0.360 123 F C 1.260 177.023 175.800 -0.061 0.000 1.106 123 F CA 0.538 58.489 58.000 -0.083 0.000 1.170 123 F CB -0.214 38.758 39.000 -0.046 0.000 1.113 123 F HN 0.842 nan 8.300 nan 0.000 0.521 124 N N 4.148 122.467 118.700 -0.636 0.000 2.696 124 N HA -0.169 4.573 4.740 0.004 0.000 0.256 124 N C 0.099 175.513 175.510 -0.160 0.000 1.031 124 N CA 0.213 52.965 53.050 -0.497 0.000 0.730 124 N CB -0.771 37.262 38.487 -0.757 0.000 0.894 124 N HN 0.968 nan 8.380 nan 0.000 0.544 125 G N 0.916 109.630 108.800 -0.143 0.000 2.544 125 G HA2 0.182 4.144 3.960 0.004 0.000 0.242 125 G HA3 0.182 4.144 3.960 0.004 0.000 0.242 125 G C -0.419 174.443 174.900 -0.063 0.000 1.247 125 G CA -0.093 44.961 45.100 -0.076 0.000 0.840 125 G HN 0.590 nan 8.290 nan 0.000 0.578 126 H N -0.890 118.055 119.070 -0.208 0.000 2.670 126 H HA 0.643 5.199 4.556 -0.000 0.000 0.361 126 H C -0.931 174.351 175.328 -0.077 0.000 1.169 126 H CA -0.669 55.282 56.048 -0.161 0.000 1.198 126 H CB 2.620 32.219 29.762 -0.270 0.000 1.700 126 H HN 0.414 nan 8.280 nan 0.000 0.542 127 V N 1.818 121.886 119.914 0.256 0.000 3.012 127 V HA 0.313 4.435 4.120 0.004 0.000 0.307 127 V C -1.591 174.700 176.094 0.330 0.000 1.166 127 V CA -0.420 62.059 62.300 0.297 0.000 0.974 127 V CB 2.434 34.295 31.823 0.062 0.000 1.040 127 V HN 0.995 nan 8.190 nan 0.000 0.428 128 Q N 3.672 123.601 119.800 0.214 0.000 2.534 128 Q HA 0.793 5.135 4.340 0.004 0.000 0.290 128 Q C -2.143 173.724 176.000 -0.222 0.000 0.991 128 Q CA -0.932 54.853 55.803 -0.030 0.000 0.783 128 Q CB 2.408 31.077 28.738 -0.115 0.000 1.470 128 Q HN 0.487 nan 8.270 nan 0.000 0.406 129 V N 1.722 121.435 119.914 -0.335 0.000 2.532 129 V HA 0.402 4.525 4.120 0.004 0.000 0.295 129 V C 0.206 176.008 176.094 -0.486 0.000 1.041 129 V CA -0.483 61.510 62.300 -0.512 0.000 0.926 129 V CB 1.520 32.985 31.823 -0.596 0.000 0.992 129 V HN 0.916 nan 8.190 nan 0.000 0.457 130 S N 3.210 118.491 115.700 -0.699 0.000 2.558 130 S HA 0.033 4.505 4.470 0.004 0.000 0.288 130 S C 0.967 175.426 174.600 -0.235 0.000 1.318 130 S CA -0.269 57.621 58.200 -0.516 0.000 1.056 130 S CB 0.230 63.117 63.200 -0.522 0.000 0.853 130 S HN 0.694 nan 8.310 nan 0.000 0.505 131 N N 2.230 120.869 118.700 -0.102 0.000 2.205 131 N HA -0.132 4.610 4.740 0.004 0.000 0.186 131 N C 1.125 176.609 175.510 -0.043 0.000 1.015 131 N CA 1.603 54.619 53.050 -0.057 0.000 0.862 131 N CB -0.553 37.926 38.487 -0.013 0.000 0.986 131 N HN 0.945 nan 8.380 nan 0.000 0.429 132 D N -1.024 119.352 120.400 -0.039 0.000 2.349 132 D HA 0.073 4.715 4.640 0.004 0.000 0.224 132 D C 1.182 177.485 176.300 0.006 0.000 1.029 132 D CA 0.692 54.686 54.000 -0.010 0.000 0.879 132 D CB -0.531 40.268 40.800 -0.001 0.000 0.906 132 D HN 0.205 nan 8.370 nan 0.000 0.528 133 G N 0.642 109.416 108.800 -0.042 0.000 2.155 133 G HA2 -0.398 3.564 3.960 0.004 0.000 0.257 133 G HA3 -0.398 3.564 3.960 0.004 0.000 0.257 133 G C 1.055 176.039 174.900 0.139 0.000 0.983 133 G CA 0.680 45.800 45.100 0.032 0.000 0.676 133 G HN 0.484 nan 8.290 nan 0.000 0.528 134 K N -0.861 119.553 120.400 0.022 0.000 2.284 134 K HA 0.120 4.442 4.320 0.004 0.000 0.198 134 K C 0.866 177.473 176.600 0.013 0.000 1.048 134 K CA 0.658 56.971 56.287 0.043 0.000 0.987 134 K CB 0.126 32.640 32.500 0.022 0.000 0.800 134 K HN 0.179 nan 8.250 nan 0.000 0.486 135 K N 0.826 121.162 120.400 -0.107 0.000 2.385 135 K HA 0.428 4.750 4.320 0.004 0.000 0.248 135 K C -0.567 175.838 176.600 -0.325 0.000 0.955 135 K CA -0.591 55.613 56.287 -0.138 0.000 0.816 135 K CB 2.196 34.634 32.500 -0.103 0.000 1.250 135 K HN -0.083 nan 8.250 nan 0.000 0.434 136 I N 2.250 122.730 120.570 -0.151 0.000 2.354 136 I HA 0.304 4.476 4.170 0.004 0.000 0.292 136 I C -0.524 175.613 176.117 0.034 0.000 0.989 136 I CA -0.831 60.348 61.300 -0.202 0.000 1.188 136 I CB 0.715 38.643 38.000 -0.121 0.000 1.342 136 I HN 0.360 nan 8.210 nan 0.000 0.457 137 Y N 4.124 124.473 120.300 0.082 0.000 2.328 137 Y HA 0.429 4.981 4.550 0.003 0.000 0.337 137 Y C 0.786 176.896 175.900 0.350 0.000 1.008 137 Y CA -0.953 57.285 58.100 0.229 0.000 1.129 137 Y CB 1.806 40.350 38.460 0.139 0.000 1.185 137 Y HN 0.508 nan 8.280 nan 0.000 0.476 138 T N 1.317 116.176 114.554 0.509 0.000 2.932 138 T HA 0.679 5.031 4.350 0.004 0.000 0.289 138 T C -0.730 174.041 174.700 0.119 0.000 1.039 138 T CA -1.038 61.230 62.100 0.279 0.000 1.024 138 T CB 2.218 71.157 68.868 0.118 0.000 1.090 138 T HN 0.697 nan 8.240 nan 0.000 0.496 139 M N 1.986 121.428 119.600 -0.262 0.000 2.327 139 M HA 0.599 5.081 4.480 0.004 0.000 0.298 139 M C -1.162 175.020 176.300 -0.197 0.000 1.065 139 M CA -0.152 54.924 55.300 -0.374 0.000 0.916 139 M CB 1.967 33.953 32.600 -1.022 0.000 1.630 139 M HN 1.042 nan 8.290 nan 0.000 0.442 140 T N 1.512 116.001 114.554 -0.107 0.000 2.711 140 T HA 0.628 4.980 4.350 0.004 0.000 0.302 140 T C -1.580 173.050 174.700 -0.117 0.000 1.373 140 T CA -0.312 61.714 62.100 -0.123 0.000 1.000 140 T CB 2.183 70.931 68.868 -0.200 0.000 1.483 140 T HN 0.688 nan 8.240 nan 0.000 0.499 141 T N 2.027 116.493 114.554 -0.147 0.000 2.841 141 T HA 0.685 5.037 4.350 0.004 0.000 0.285 141 T C -1.606 172.941 174.700 -0.255 0.000 0.991 141 T CA -0.248 61.786 62.100 -0.110 0.000 0.966 141 T CB 0.560 69.455 68.868 0.045 0.000 0.962 141 T HN 0.435 nan 8.240 nan 0.000 0.438 142 Y N 1.521 121.776 120.300 -0.075 0.000 2.528 142 Y HA 0.572 5.126 4.550 0.007 0.000 0.335 142 Y C 0.898 176.642 175.900 -0.260 0.000 1.093 142 Y CA -0.973 57.091 58.100 -0.059 0.000 1.134 142 Y CB 1.508 39.947 38.460 -0.034 0.000 1.253 142 Y HN 0.576 nan 8.280 nan 0.000 0.478 143 H N -0.032 119.124 119.070 0.142 0.000 2.865 143 H HA 0.205 4.760 4.556 -0.000 0.000 0.372 143 H C -0.045 175.317 175.328 0.057 0.000 1.173 143 H CA -0.646 55.439 56.048 0.061 0.000 1.147 143 H CB 2.171 31.929 29.762 -0.006 0.000 1.805 143 H HN 0.784 nan 8.280 nan 0.000 0.553 144 E N 0.686 120.976 120.200 0.150 0.000 2.118 144 E HA -0.137 4.216 4.350 0.004 0.000 0.195 144 E C 0.558 177.199 176.600 0.068 0.000 0.992 144 E CA 1.030 57.475 56.400 0.075 0.000 0.804 144 E CB 0.341 30.068 29.700 0.045 0.000 0.741 144 E HN 0.209 nan 8.360 nan 0.000 0.458 145 R N -0.415 120.130 120.500 0.075 0.000 2.690 145 R HA 0.280 4.623 4.340 0.004 0.000 0.419 145 R C 0.695 177.014 176.300 0.031 0.000 1.090 145 R CA -0.107 56.017 56.100 0.041 0.000 1.064 145 R CB 0.149 30.458 30.300 0.015 0.000 1.391 145 R HN 0.201 nan 8.270 nan 0.000 0.586 146 I N -0.754 119.862 120.570 0.077 0.000 4.713 146 I HA -0.466 3.706 4.170 0.004 0.000 0.044 146 I C 1.403 177.450 176.117 -0.116 0.000 0.627 146 I CA 2.488 63.817 61.300 0.048 0.000 0.714 146 I CB -1.472 36.550 38.000 0.037 0.000 0.668 146 I HN 0.249 nan 8.210 nan 0.000 0.156 147 T N 0.394 114.867 114.554 -0.135 0.000 3.086 147 T HA 0.341 4.694 4.350 0.004 0.000 0.250 147 T C 0.400 174.971 174.700 -0.215 0.000 1.074 147 T CA 0.343 62.317 62.100 -0.211 0.000 0.988 147 T CB -0.060 68.731 68.868 -0.128 0.000 0.988 147 T HN 0.753 nan 8.240 nan 0.000 0.530 148 R N -0.783 119.622 120.500 -0.158 0.000 2.766 148 R HA 0.673 5.015 4.340 0.004 0.000 0.270 148 R C -0.091 176.192 176.300 -0.028 0.000 1.035 148 R CA -0.586 55.448 56.100 -0.109 0.000 0.911 148 R CB 0.507 30.770 30.300 -0.062 0.000 1.243 148 R HN 0.369 nan 8.270 nan 0.000 0.460 149 G N 0.888 109.695 108.800 0.012 0.000 2.710 149 G HA2 -0.181 3.781 3.960 0.004 0.000 0.668 149 G HA3 -0.181 3.781 3.960 0.004 0.000 0.668 149 G C -1.262 173.719 174.900 0.135 0.000 1.320 149 G CA -0.223 44.914 45.100 0.061 0.000 0.860 149 G HN 0.782 nan 8.290 nan 0.000 0.538 150 K N 0.063 120.520 120.400 0.096 0.000 2.401 150 K HA 0.360 4.682 4.320 0.004 0.000 0.278 150 K C 0.917 177.551 176.600 0.058 0.000 1.018 150 K CA -0.326 56.008 56.287 0.078 0.000 0.981 150 K CB 0.404 32.920 32.500 0.028 0.000 0.933 150 K HN 0.673 nan 8.250 nan 0.000 0.477 151 R N 1.919 122.409 120.500 -0.015 0.000 2.390 151 R HA 0.122 4.465 4.340 0.004 0.000 0.291 151 R C -1.125 175.069 176.300 -0.177 0.000 1.070 151 R CA -0.101 55.807 56.100 -0.320 0.000 1.014 151 R CB 0.826 30.978 30.300 -0.246 0.000 1.007 151 R HN 0.510 nan 8.270 nan 0.000 0.466 152 S N 3.491 119.088 115.700 -0.171 0.000 2.733 152 S HA 0.200 4.672 4.470 0.004 0.000 0.307 152 S C -1.530 173.071 174.600 0.002 0.000 1.127 152 S CA -0.915 57.261 58.200 -0.040 0.000 1.097 152 S CB 1.346 64.560 63.200 0.023 0.000 1.003 152 S HN 0.569 nan 8.310 nan 0.000 0.477 153 D N 2.661 123.045 120.400 -0.028 0.000 2.256 153 D HA 0.517 5.160 4.640 0.004 0.000 0.250 153 D C 0.047 176.365 176.300 0.031 0.000 1.093 153 D CA -0.111 53.882 54.000 -0.012 0.000 0.882 153 D CB 1.509 42.280 40.800 -0.050 0.000 1.185 153 D HN 0.382 nan 8.370 nan 0.000 0.437 154 V N -0.767 119.191 119.914 0.073 0.000 3.114 154 V HA 0.650 4.772 4.120 0.004 0.000 0.308 154 V C -0.629 175.536 176.094 0.118 0.000 1.168 154 V CA -0.937 61.438 62.300 0.125 0.000 1.015 154 V CB 1.874 33.834 31.823 0.228 0.000 1.050 154 V HN 0.184 nan 8.190 nan 0.000 0.433 155 V N 2.255 122.263 119.914 0.156 0.000 2.472 155 V HA 0.545 4.667 4.120 0.004 0.000 0.290 155 V C 0.026 176.287 176.094 0.279 0.000 1.037 155 V CA -0.224 62.202 62.300 0.210 0.000 0.908 155 V CB 1.429 33.379 31.823 0.212 0.000 0.985 155 V HN 1.046 nan 8.190 nan 0.000 0.454 156 E N 2.849 123.284 120.200 0.392 0.000 2.212 156 E HA 0.582 4.934 4.350 0.004 0.000 0.268 156 E C -1.449 175.468 176.600 0.528 0.000 0.902 156 E CA -0.722 55.982 56.400 0.508 0.000 0.779 156 E CB 2.624 32.812 29.700 0.813 0.000 1.172 156 E HN 0.407 nan 8.360 nan 0.000 0.409 157 V N 2.797 122.894 119.914 0.305 0.000 2.370 157 V HA 0.322 4.444 4.120 0.004 0.000 0.283 157 V C -1.014 175.153 176.094 0.121 0.000 1.023 157 V CA -0.698 61.787 62.300 0.310 0.000 0.857 157 V CB 0.284 32.198 31.823 0.152 0.000 0.985 157 V HN 0.594 nan 8.190 nan 0.000 0.443 158 W N 1.855 123.208 121.300 0.088 0.000 2.666 158 W HA 0.478 5.140 4.660 0.004 0.000 0.334 158 W C -0.064 176.469 176.519 0.024 0.000 1.051 158 W CA -0.953 56.428 57.345 0.059 0.000 1.224 158 W CB 1.170 30.700 29.460 0.117 0.000 1.405 158 W HN 0.571 nan 8.180 nan 0.000 0.513 159 D N 1.165 121.684 120.400 0.197 0.000 2.383 159 D HA 0.330 4.972 4.640 0.004 0.000 0.252 159 D C 1.069 177.484 176.300 0.191 0.000 1.166 159 D CA 0.450 54.534 54.000 0.140 0.000 0.879 159 D CB 1.516 42.366 40.800 0.082 0.000 1.164 159 D HN 0.428 nan 8.370 nan 0.000 0.462 160 A N 3.676 126.588 122.820 0.153 0.000 1.969 160 A HA -0.133 4.189 4.320 0.004 0.000 0.218 160 A C 1.655 179.350 177.584 0.185 0.000 1.169 160 A CA 1.158 53.315 52.037 0.199 0.000 0.635 160 A CB -0.138 19.021 19.000 0.265 0.000 0.810 160 A HN 0.654 nan 8.150 nan 0.000 0.445 161 D N -0.618 119.860 120.400 0.129 0.000 2.240 161 D HA -0.005 4.637 4.640 0.004 0.000 0.206 161 D C 1.625 177.981 176.300 0.093 0.000 0.963 161 D CA 0.791 54.844 54.000 0.088 0.000 0.863 161 D CB -0.031 40.802 40.800 0.055 0.000 0.973 161 D HN 0.187 nan 8.370 nan 0.000 0.501 162 K N 0.332 120.796 120.400 0.107 0.000 2.379 162 K HA 0.182 4.504 4.320 0.004 0.000 0.194 162 K C 0.662 177.363 176.600 0.168 0.000 1.031 162 K CA -0.147 56.207 56.287 0.111 0.000 1.037 162 K CB 0.602 33.152 32.500 0.082 0.000 0.824 162 K HN 0.157 nan 8.250 nan 0.000 0.516 163 L N 2.507 123.866 121.223 0.227 0.000 3.660 163 L HA -0.216 4.126 4.340 0.004 0.000 0.440 163 L C -0.313 176.881 176.870 0.540 0.000 1.262 163 L CA 0.730 55.781 54.840 0.352 0.000 0.837 163 L CB -2.270 39.925 42.059 0.226 0.000 1.689 163 L HN 0.218 nan 8.230 nan 0.000 0.890 164 T N -3.134 111.675 114.554 0.425 0.000 2.887 164 T HA 0.587 4.939 4.350 0.004 0.000 0.288 164 T C -0.459 174.089 174.700 -0.253 0.000 1.021 164 T CA -0.788 61.413 62.100 0.168 0.000 1.000 164 T CB 2.296 71.195 68.868 0.051 0.000 1.034 164 T HN 0.143 nan 8.240 nan 0.000 0.467 165 F N 1.742 121.069 119.950 -1.038 0.000 2.495 165 F HA 0.335 4.863 4.527 0.003 0.000 0.365 165 F C 1.024 176.482 175.800 -0.571 0.000 1.090 165 F CA -0.210 56.969 58.000 -1.368 0.000 1.235 165 F CB 0.670 38.958 39.000 -1.187 0.000 1.119 165 F HN 0.839 nan 8.300 nan 0.000 0.562 166 E N 3.062 122.469 120.200 -1.322 0.000 2.288 166 E HA 0.129 4.481 4.350 0.004 0.000 0.200 166 E C -0.406 175.541 176.600 -1.088 0.000 0.880 166 E CA -0.114 55.748 56.400 -0.898 0.000 0.971 166 E CB 0.583 30.027 29.700 -0.427 0.000 0.954 166 E HN 0.475 nan 8.360 nan 0.000 0.489 167 K N 1.026 120.726 120.400 -1.166 0.000 2.542 167 K HA 0.205 4.527 4.320 0.004 0.000 0.259 167 K C -1.842 174.653 176.600 -0.175 0.000 0.932 167 K CA -0.429 55.547 56.287 -0.518 0.000 0.820 167 K CB 2.390 34.760 32.500 -0.217 0.000 1.345 167 K HN -0.097 nan 8.250 nan 0.000 0.432 168 E N 4.663 124.960 120.200 0.161 0.000 2.179 168 E HA 0.382 4.735 4.350 0.004 0.000 0.275 168 E C -1.149 175.536 176.600 0.142 0.000 0.945 168 E CA -0.698 55.865 56.400 0.271 0.000 0.792 168 E CB 1.057 30.942 29.700 0.308 0.000 1.125 168 E HN 0.474 nan 8.360 nan 0.000 0.397 169 I N 3.314 123.967 120.570 0.139 0.000 2.389 169 I HA 0.194 4.366 4.170 0.004 0.000 0.288 169 I C -0.273 175.906 176.117 0.104 0.000 0.999 169 I CA -0.724 60.639 61.300 0.105 0.000 1.129 169 I CB 1.947 40.005 38.000 0.097 0.000 1.288 169 I HN 0.412 nan 8.210 nan 0.000 0.444 170 S N 7.016 122.761 115.700 0.075 0.000 2.549 170 S HA 0.492 4.964 4.470 0.004 0.000 0.279 170 S C -0.095 174.499 174.600 -0.010 0.000 1.321 170 S CA -0.402 57.818 58.200 0.034 0.000 1.054 170 S CB 0.498 63.708 63.200 0.016 0.000 0.899 170 S HN 0.327 nan 8.310 nan 0.000 0.497 171 L N 4.034 125.209 121.223 -0.080 0.000 2.322 171 L HA 0.567 4.910 4.340 0.004 0.000 0.269 171 L C -2.099 174.586 176.870 -0.307 0.000 1.012 171 L CA -2.630 52.049 54.840 -0.268 0.000 0.815 171 L CB 1.043 43.008 42.059 -0.158 0.000 1.295 171 L HN 0.372 nan 8.230 nan 0.000 0.438 172 P HA 0.106 nan 4.420 nan 0.000 0.269 172 P C -2.518 174.682 177.300 -0.167 0.000 1.215 172 P CA -1.365 61.564 63.100 -0.284 0.000 0.780 172 P CB -0.134 31.380 31.700 -0.310 0.000 0.898 173 P HA 0.091 nan 4.420 nan 0.000 0.225 173 P C 0.082 177.365 177.300 -0.028 0.000 1.768 173 P CA 0.241 63.306 63.100 -0.060 0.000 0.943 173 P CB -0.599 31.073 31.700 -0.045 0.000 1.936 174 K N 0.027 120.409 120.400 -0.030 0.000 2.684 174 K HA 0.170 4.492 4.320 0.004 0.000 0.189 174 K C 0.229 176.841 176.600 0.019 0.000 1.154 174 K CA -0.736 55.558 56.287 0.011 0.000 1.109 174 K CB 0.078 32.592 32.500 0.022 0.000 0.826 174 K HN -0.051 nan 8.250 nan 0.000 0.501 175 R N 0.621 121.115 120.500 -0.010 0.000 2.623 175 R HA 0.148 4.491 4.340 0.004 0.000 0.271 175 R C 0.054 176.352 176.300 -0.004 0.000 1.043 175 R CA -0.484 55.601 56.100 -0.025 0.000 1.083 175 R CB 0.311 30.570 30.300 -0.068 0.000 0.974 175 R HN 0.029 nan 8.270 nan 0.000 0.436 176 V N 3.307 123.205 119.914 -0.027 0.000 2.557 176 V HA -0.009 4.113 4.120 0.004 0.000 0.301 176 V C -0.327 175.778 176.094 0.019 0.000 1.026 176 V CA 0.557 62.885 62.300 0.048 0.000 1.137 176 V CB 0.248 32.095 31.823 0.040 0.000 0.917 176 V HN 0.847 nan 8.190 nan 0.000 0.484 177 Q N 5.415 125.303 119.800 0.146 0.000 2.347 177 Q HA 0.718 5.060 4.340 0.004 0.000 0.262 177 Q C 0.117 176.266 176.000 0.248 0.000 0.980 177 Q CA 0.125 56.045 55.803 0.195 0.000 0.867 177 Q CB 1.801 30.705 28.738 0.277 0.000 1.242 177 Q HN 1.074 nan 8.270 nan 0.000 0.453 178 G N 1.305 110.279 108.800 0.290 0.000 2.322 178 G HA2 0.243 4.206 3.960 0.004 0.000 0.295 178 G HA3 0.243 4.206 3.960 0.004 0.000 0.295 178 G C -1.289 173.802 174.900 0.318 0.000 1.369 178 G CA -1.058 44.235 45.100 0.321 0.000 0.821 178 G HN 0.417 nan 8.290 nan 0.000 0.536 179 L N 0.479 121.856 121.223 0.256 0.000 2.473 179 L HA 0.202 4.544 4.340 0.004 0.000 0.268 179 L C 0.544 177.463 176.870 0.082 0.000 1.215 179 L CA -0.584 54.295 54.840 0.065 0.000 0.823 179 L CB 0.343 42.377 42.059 -0.041 0.000 1.099 179 L HN 0.453 nan 8.230 nan 0.000 0.483 180 N N 1.521 120.112 118.700 -0.182 0.000 3.303 180 N HA 0.093 4.836 4.740 0.004 0.000 0.304 180 N C -0.827 174.660 175.510 -0.038 0.000 1.302 180 N CA 0.045 52.970 53.050 -0.209 0.000 1.213 180 N CB -0.130 38.156 38.487 -0.336 0.000 1.481 180 N HN 0.349 nan 8.380 nan 0.000 0.546 181 Y N 0.571 120.981 120.300 0.183 0.000 2.497 181 Y HA -0.035 4.513 4.550 -0.003 0.000 0.334 181 Y C 1.753 177.767 175.900 0.189 0.000 1.199 181 Y CA -0.256 57.973 58.100 0.214 0.000 1.425 181 Y CB 0.755 39.377 38.460 0.270 0.000 1.291 181 Y HN 0.180 nan 8.280 nan 0.000 0.562 182 D N 2.462 123.048 120.400 0.310 0.000 2.133 182 D HA -0.162 4.480 4.640 0.004 0.000 0.195 182 D C 2.114 178.535 176.300 0.202 0.000 0.997 182 D CA 1.707 55.841 54.000 0.222 0.000 0.840 182 D CB -0.435 40.469 40.800 0.173 0.000 0.947 182 D HN 0.894 nan 8.370 nan 0.000 0.452 183 G N -0.067 108.849 108.800 0.194 0.000 2.776 183 G HA2 -0.069 3.894 3.960 0.004 0.000 0.209 183 G HA3 -0.069 3.894 3.960 0.004 0.000 0.209 183 G C 1.431 176.327 174.900 -0.006 0.000 1.145 183 G CA -0.046 45.102 45.100 0.081 0.000 0.791 183 G HN 0.266 nan 8.290 nan 0.000 0.530 184 L N -1.254 120.016 121.223 0.078 0.000 2.509 184 L HA 0.369 4.711 4.340 0.004 0.000 0.222 184 L C 0.119 177.052 176.870 0.105 0.000 1.123 184 L CA 0.096 54.925 54.840 -0.018 0.000 0.856 184 L CB 0.255 42.357 42.059 0.070 0.000 0.985 184 L HN 0.172 nan 8.230 nan 0.000 0.456 185 F N 0.986 120.926 119.950 -0.017 0.000 3.287 185 F HA 0.449 4.980 4.527 0.005 0.000 0.379 185 F C -0.456 175.354 175.800 0.015 0.000 1.268 185 F CA -0.786 57.210 58.000 -0.007 0.000 1.220 185 F CB 0.366 39.408 39.000 0.071 0.000 1.687 185 F HN -0.239 nan 8.300 nan 0.000 0.648 186 R N 2.804 123.165 120.500 -0.231 0.000 3.045 186 R HA 0.619 4.961 4.340 0.004 0.000 0.245 186 R C -1.126 175.018 176.300 -0.260 0.000 1.333 186 R CA -0.813 55.157 56.100 -0.216 0.000 1.036 186 R CB 1.974 32.199 30.300 -0.126 0.000 1.340 186 R HN 0.698 nan 8.270 nan 0.000 0.488 187 Q N -0.754 118.956 119.800 -0.150 0.000 2.462 187 Q HA 0.404 4.746 4.340 0.004 0.000 0.285 187 Q C -0.928 175.060 176.000 -0.021 0.000 1.035 187 Q CA -0.896 54.853 55.803 -0.090 0.000 0.799 187 Q CB 1.678 30.393 28.738 -0.039 0.000 1.452 187 Q HN 0.615 nan 8.270 nan 0.000 0.404 188 T N -0.933 113.649 114.554 0.046 0.000 2.856 188 T HA 0.082 4.434 4.350 0.004 0.000 0.306 188 T C 1.008 175.753 174.700 0.075 0.000 1.062 188 T CA 0.431 62.595 62.100 0.108 0.000 1.083 188 T CB 0.698 69.695 68.868 0.216 0.000 0.984 188 T HN 0.623 nan 8.240 nan 0.000 0.542 189 T N 1.513 116.115 114.554 0.080 0.000 2.759 189 T HA -0.145 4.207 4.350 0.004 0.000 0.269 189 T C 1.578 176.309 174.700 0.051 0.000 1.042 189 T CA 1.780 63.917 62.100 0.062 0.000 1.140 189 T CB -0.579 68.331 68.868 0.069 0.000 0.864 189 T HN 0.944 nan 8.240 nan 0.000 0.455 190 D N 0.581 121.018 120.400 0.061 0.000 2.363 190 D HA 0.133 4.775 4.640 0.004 0.000 0.226 190 D C 1.572 177.878 176.300 0.009 0.000 1.020 190 D CA 0.838 54.861 54.000 0.038 0.000 0.892 190 D CB -0.869 39.959 40.800 0.047 0.000 0.900 190 D HN 0.473 nan 8.370 nan 0.000 0.531 191 G N 0.596 109.405 108.800 0.015 0.000 2.184 191 G HA2 -0.357 3.605 3.960 0.004 0.000 0.264 191 G HA3 -0.357 3.605 3.960 0.004 0.000 0.264 191 G C 1.223 176.080 174.900 -0.072 0.000 0.975 191 G CA 0.562 45.663 45.100 0.002 0.000 0.642 191 G HN 0.350 nan 8.290 nan 0.000 0.536 192 K N -0.759 119.539 120.400 -0.169 0.000 2.243 192 K HA 0.247 4.569 4.320 0.004 0.000 0.201 192 K C 0.501 176.622 176.600 -0.798 0.000 1.051 192 K CA 0.691 56.684 56.287 -0.490 0.000 0.970 192 K CB 0.088 32.214 32.500 -0.624 0.000 0.755 192 K HN 0.462 nan 8.250 nan 0.000 0.465 193 F N 0.285 120.208 119.950 -0.045 0.000 2.540 193 F HA 0.420 4.949 4.527 0.003 0.000 0.317 193 F C 0.324 176.045 175.800 -0.132 0.000 1.104 193 F CA -1.037 56.912 58.000 -0.085 0.000 0.913 193 F CB 1.398 40.362 39.000 -0.060 0.000 1.170 193 F HN -0.307 nan 8.300 nan 0.000 0.450 194 I N 3.452 124.008 120.570 -0.023 0.000 2.428 194 I HA 0.374 4.547 4.170 0.004 0.000 0.289 194 I C -0.763 175.297 176.117 -0.095 0.000 1.019 194 I CA -0.659 60.559 61.300 -0.137 0.000 1.351 194 I CB 1.205 39.067 38.000 -0.231 0.000 1.412 194 I HN 0.223 nan 8.210 nan 0.000 0.513 195 V N 7.354 127.158 119.914 -0.184 0.000 2.409 195 V HA 0.423 4.545 4.120 0.004 0.000 0.290 195 V C -0.407 175.565 176.094 -0.204 0.000 1.017 195 V CA -0.596 61.533 62.300 -0.284 0.000 0.841 195 V CB 1.391 32.858 31.823 -0.592 0.000 1.003 195 V HN 0.525 nan 8.190 nan 0.000 0.426 196 L N 2.368 123.532 121.223 -0.098 0.000 2.333 196 L HA 0.911 5.253 4.340 0.004 0.000 0.263 196 L C -0.600 176.224 176.870 -0.077 0.000 1.014 196 L CA -0.973 53.877 54.840 0.016 0.000 0.820 196 L CB 1.817 43.999 42.059 0.205 0.000 1.352 196 L HN 0.469 nan 8.230 nan 0.000 0.421 197 Q N 1.692 121.407 119.800 -0.142 0.000 2.256 197 Q HA 0.482 4.825 4.340 0.004 0.000 0.254 197 Q C -1.204 174.726 176.000 -0.117 0.000 0.916 197 Q CA 0.171 55.830 55.803 -0.240 0.000 0.932 197 Q CB 0.921 29.310 28.738 -0.582 0.000 1.207 197 Q HN 0.746 nan 8.270 nan 0.000 0.426 198 N N 1.803 120.489 118.700 -0.023 0.000 2.430 198 N HA 0.805 5.547 4.740 0.004 0.000 0.298 198 N C -1.557 174.049 175.510 0.161 0.000 1.130 198 N CA -0.386 52.702 53.050 0.063 0.000 0.894 198 N CB 1.962 40.501 38.487 0.086 0.000 1.209 198 N HN 0.626 nan 8.380 nan 0.000 0.503 199 A N -0.103 122.823 122.820 0.177 0.000 2.456 199 A HA 0.417 4.739 4.320 0.004 0.000 0.288 199 A C 0.130 177.793 177.584 0.133 0.000 1.042 199 A CA -0.572 51.596 52.037 0.219 0.000 0.738 199 A CB 0.533 19.737 19.000 0.341 0.000 1.266 199 A HN 0.608 nan 8.150 nan 0.000 0.407 200 S N 1.837 117.598 115.700 0.102 0.000 2.603 200 S HA 0.200 4.672 4.470 0.004 0.000 0.232 200 S C -0.442 174.190 174.600 0.054 0.000 1.016 200 S CA 0.521 58.763 58.200 0.069 0.000 0.976 200 S CB -0.423 62.811 63.200 0.056 0.000 0.921 200 S HN 0.622 nan 8.310 nan 0.000 0.516 201 P HA 0.423 nan 4.420 nan 0.000 0.245 201 P C 0.440 177.780 177.300 0.066 0.000 1.206 201 P CA 0.082 63.216 63.100 0.057 0.000 0.781 201 P CB -0.231 31.485 31.700 0.026 0.000 0.994 202 A N 1.385 124.242 122.820 0.061 0.000 2.540 202 A HA 0.330 4.652 4.320 0.004 0.000 0.239 202 A C 0.734 178.386 177.584 0.113 0.000 1.061 202 A CA 0.382 52.462 52.037 0.070 0.000 0.758 202 A CB -0.314 18.720 19.000 0.056 0.000 0.991 202 A HN 0.405 nan 8.150 nan 0.000 0.502 203 T N 0.109 114.747 114.554 0.139 0.000 2.875 203 T HA 0.710 5.062 4.350 0.004 0.000 0.284 203 T C -0.059 174.729 174.700 0.146 0.000 0.995 203 T CA 0.129 62.352 62.100 0.205 0.000 1.060 203 T CB 1.062 70.135 68.868 0.340 0.000 0.967 203 T HN 1.813 nan 8.240 nan 0.000 0.476 204 S N 1.884 117.663 115.700 0.131 0.000 2.615 204 S HA 0.669 5.141 4.470 0.004 0.000 0.269 204 S C -1.196 173.449 174.600 0.074 0.000 1.161 204 S CA -1.148 57.111 58.200 0.100 0.000 0.817 204 S CB 0.831 64.090 63.200 0.098 0.000 1.131 204 S HN 0.801 nan 8.310 nan 0.000 0.467 205 I N 1.402 122.011 120.570 0.064 0.000 2.377 205 I HA 0.577 4.749 4.170 0.004 0.000 0.293 205 I C 0.753 176.886 176.117 0.027 0.000 0.987 205 I CA -0.587 60.724 61.300 0.018 0.000 1.185 205 I CB 1.681 39.697 38.000 0.026 0.000 1.341 205 I HN 0.927 nan 8.210 nan 0.000 0.455 206 G N 7.015 115.836 108.800 0.035 0.000 2.367 206 G HA2 0.624 4.586 3.960 0.004 0.000 0.314 206 G HA3 0.624 4.586 3.960 0.004 0.000 0.314 206 G C -0.616 174.204 174.900 -0.135 0.000 1.130 206 G CA -0.361 44.767 45.100 0.046 0.000 0.864 206 G HN 0.337 nan 8.290 nan 0.000 0.486 207 I N 2.081 122.431 120.570 -0.366 0.000 2.406 207 I HA 0.315 4.487 4.170 0.004 0.000 0.290 207 I C -0.358 175.595 176.117 -0.273 0.000 0.999 207 I CA -0.944 60.193 61.300 -0.271 0.000 1.124 207 I CB 1.413 39.244 38.000 -0.281 0.000 1.289 207 I HN 0.040 nan 8.210 nan 0.000 0.441 208 V N 5.171 125.066 119.914 -0.032 0.000 2.448 208 V HA 0.268 4.390 4.120 0.004 0.000 0.295 208 V C -0.081 176.099 176.094 0.143 0.000 1.025 208 V CA -0.671 61.658 62.300 0.048 0.000 0.859 208 V CB 2.122 33.987 31.823 0.069 0.000 0.988 208 V HN 0.637 nan 8.190 nan 0.000 0.431 209 D N 4.163 124.650 120.400 0.145 0.000 2.365 209 D HA 0.181 4.823 4.640 0.004 0.000 0.237 209 D C 0.902 177.158 176.300 -0.073 0.000 1.190 209 D CA -0.013 54.026 54.000 0.065 0.000 0.867 209 D CB 1.940 42.822 40.800 0.136 0.000 1.050 209 D HN 0.246 nan 8.370 nan 0.000 0.491 210 V N 4.588 124.393 119.914 -0.183 0.000 2.295 210 V HA -0.229 3.894 4.120 0.004 0.000 0.246 210 V C 2.470 178.502 176.094 -0.104 0.000 1.049 210 V CA 2.144 64.341 62.300 -0.171 0.000 1.024 210 V CB -0.732 30.956 31.823 -0.225 0.000 0.648 210 V HN 0.695 nan 8.190 nan 0.000 0.447 211 A N -0.349 122.404 122.820 -0.112 0.000 1.898 211 A HA -0.211 4.111 4.320 0.004 0.000 0.216 211 A C 2.288 179.844 177.584 -0.047 0.000 1.181 211 A CA 1.852 53.846 52.037 -0.072 0.000 0.620 211 A CB -0.422 18.528 19.000 -0.083 0.000 0.819 211 A HN 0.527 nan 8.150 nan 0.000 0.442 212 K N -1.649 118.726 120.400 -0.041 0.000 2.217 212 K HA 0.081 4.404 4.320 0.004 0.000 0.202 212 K C 1.052 177.652 176.600 0.001 0.000 1.051 212 K CA 0.581 56.862 56.287 -0.010 0.000 0.952 212 K CB -0.238 32.269 32.500 0.011 0.000 0.736 212 K HN 0.737 nan 8.250 nan 0.000 0.453 213 G N 2.523 111.321 108.800 -0.005 0.000 2.225 213 G HA2 -0.185 3.777 3.960 0.004 0.000 0.264 213 G HA3 -0.185 3.777 3.960 0.004 0.000 0.264 213 G C -0.861 174.066 174.900 0.045 0.000 1.060 213 G CA 0.183 45.289 45.100 0.011 0.000 0.833 213 G HN 0.244 nan 8.290 nan 0.000 0.498 214 D N -1.337 119.099 120.400 0.060 0.000 2.457 214 D HA 0.471 5.113 4.640 0.004 0.000 0.240 214 D C -0.398 175.986 176.300 0.141 0.000 1.041 214 D CA -0.607 53.451 54.000 0.098 0.000 0.861 214 D CB 1.070 41.917 40.800 0.079 0.000 1.394 214 D HN 0.126 nan 8.370 nan 0.000 0.473 215 Y N 2.122 122.446 120.300 0.039 0.000 2.404 215 Y HA 0.193 4.745 4.550 0.003 0.000 0.344 215 Y C 0.777 176.701 175.900 0.040 0.000 0.995 215 Y CA -0.002 58.122 58.100 0.040 0.000 1.201 215 Y CB 0.455 38.934 38.460 0.032 0.000 1.151 215 Y HN 0.148 nan 8.280 nan 0.000 0.517 216 V N 4.930 124.663 119.914 -0.303 0.000 2.283 216 V HA -0.064 4.059 4.120 0.004 0.000 0.222 216 V C 0.442 176.391 176.094 -0.243 0.000 1.035 216 V CA 1.502 63.683 62.300 -0.198 0.000 1.028 216 V CB -0.393 31.316 31.823 -0.189 0.000 0.659 216 V HN 0.853 nan 8.190 nan 0.000 0.468 217 E N -0.811 119.167 120.200 -0.370 0.000 2.456 217 E HA 0.275 4.627 4.350 0.004 0.000 0.278 217 E C -1.935 174.554 176.600 -0.186 0.000 1.034 217 E CA -0.870 55.426 56.400 -0.174 0.000 0.846 217 E CB 1.241 30.921 29.700 -0.033 0.000 1.460 217 E HN 0.202 nan 8.360 nan 0.000 0.463 218 D N 0.633 121.065 120.400 0.053 0.000 2.351 218 D HA 0.228 4.871 4.640 0.004 0.000 0.251 218 D C -0.375 175.945 176.300 0.033 0.000 1.137 218 D CA -0.271 53.783 54.000 0.090 0.000 0.879 218 D CB 1.665 42.544 40.800 0.131 0.000 1.181 218 D HN 0.213 nan 8.370 nan 0.000 0.448 219 V N 3.388 123.324 119.914 0.037 0.000 2.276 219 V HA 0.017 4.139 4.120 0.004 0.000 0.249 219 V C 1.780 177.907 176.094 0.055 0.000 1.160 219 V CA -0.035 62.291 62.300 0.044 0.000 1.042 219 V CB -0.186 31.689 31.823 0.087 0.000 1.224 219 V HN 0.699 nan 8.190 nan 0.000 0.496 220 T N 0.696 115.276 114.554 0.043 0.000 2.962 220 T HA -0.118 4.234 4.350 0.004 0.000 0.270 220 T C 1.916 176.638 174.700 0.036 0.000 1.088 220 T CA 1.058 63.184 62.100 0.045 0.000 1.127 220 T CB -0.019 68.871 68.868 0.036 0.000 0.883 220 T HN 0.618 nan 8.240 nan 0.000 0.493 221 A N 1.589 124.424 122.820 0.025 0.000 2.076 221 A HA 0.353 4.676 4.320 0.004 0.000 0.220 221 A C 2.486 180.086 177.584 0.026 0.000 1.160 221 A CA 1.368 53.413 52.037 0.014 0.000 0.653 221 A CB -1.011 17.986 19.000 -0.006 0.000 0.801 221 A HN 0.771 nan 8.150 nan 0.000 0.455 222 A N -0.703 122.147 122.820 0.049 0.000 2.278 222 A HA 0.604 4.926 4.320 0.004 0.000 0.212 222 A C 1.162 178.795 177.584 0.081 0.000 1.213 222 A CA 0.497 52.575 52.037 0.069 0.000 0.840 222 A CB -0.944 18.116 19.000 0.099 0.000 0.866 222 A HN 1.015 nan 8.150 nan 0.000 0.489 223 A N -0.722 122.138 122.820 0.067 0.000 2.565 223 A HA 0.409 4.731 4.320 0.004 0.000 0.237 223 A C 1.671 179.293 177.584 0.063 0.000 1.053 223 A CA 0.742 52.821 52.037 0.070 0.000 0.755 223 A CB -0.634 18.395 19.000 0.049 0.000 0.980 223 A HN 1.988 nan 8.150 nan 0.000 0.506 224 G N 0.621 109.466 108.800 0.075 0.000 2.162 224 G HA2 -0.260 3.703 3.960 0.004 0.000 0.260 224 G HA3 -0.260 3.703 3.960 0.004 0.000 0.260 224 G C 0.352 175.299 174.900 0.078 0.000 0.976 224 G CA 0.416 45.548 45.100 0.054 0.000 0.655 224 G HN 1.215 nan 8.290 nan 0.000 0.533 225 c N -0.855 117.825 118.600 0.133 0.000 2.531 225 c HA 0.931 5.503 4.570 0.004 0.000 0.369 225 c C 0.120 174.413 174.090 0.339 0.000 1.258 225 c CA -0.875 55.556 56.329 0.171 0.000 1.876 225 c CB 1.662 44.244 42.510 0.121 0.000 2.256 225 c HN 0.533 nan 8.230 nan 0.000 0.510 226 W N 1.131 122.442 121.300 0.018 0.000 3.615 226 W HA 0.472 5.167 4.660 0.058 0.000 0.319 226 W C -0.585 175.951 176.519 0.027 0.000 1.172 226 W CA 0.233 57.589 57.345 0.017 0.000 1.240 226 W CB 1.631 31.087 29.460 -0.007 0.000 1.313 226 W HN 1.239 nan 8.180 nan 0.000 0.487 227 S N 1.826 117.235 115.700 -0.485 0.000 3.656 227 S HA -0.164 4.308 4.470 0.004 0.000 0.764 227 S C -1.876 172.646 174.600 -0.130 0.000 1.134 227 S CA -0.331 57.641 58.200 -0.380 0.000 1.138 227 S CB -1.097 61.978 63.200 -0.208 0.000 0.596 227 S HN 0.897 nan 8.310 nan 0.000 0.459 228 V N 2.127 121.981 119.914 -0.101 0.000 2.444 228 V HA 0.663 4.786 4.120 0.004 0.000 0.294 228 V C -0.107 176.001 176.094 0.023 0.000 1.022 228 V CA -0.487 61.776 62.300 -0.061 0.000 0.850 228 V CB 1.254 32.941 31.823 -0.226 0.000 0.992 228 V HN 0.773 nan 8.190 nan 0.000 0.426 229 I N 7.524 128.154 120.570 0.101 0.000 2.405 229 I HA 0.403 4.575 4.170 0.004 0.000 0.280 229 I C -2.456 173.701 176.117 0.067 0.000 1.027 229 I CA -1.819 59.541 61.300 0.101 0.000 1.161 229 I CB 1.668 39.765 38.000 0.162 0.000 1.300 229 I HN 0.425 nan 8.210 nan 0.000 0.463 230 P HA 0.103 nan 4.420 nan 0.000 0.269 230 P C -0.958 176.307 177.300 -0.058 0.000 1.209 230 P CA -0.370 62.760 63.100 0.050 0.000 0.776 230 P CB 0.452 32.179 31.700 0.046 0.000 0.876 231 Q N 3.551 123.276 119.800 -0.126 0.000 2.377 231 Q HA 0.170 4.513 4.340 0.004 0.000 0.249 231 Q C -1.692 174.360 176.000 0.087 0.000 1.005 231 Q CA -1.556 54.103 55.803 -0.240 0.000 0.912 231 Q CB 0.703 29.196 28.738 -0.408 0.000 1.223 231 Q HN 0.346 nan 8.270 nan 0.000 0.459 232 P HA -0.120 nan 4.420 nan 0.000 0.234 232 P C 0.374 177.770 177.300 0.161 0.000 1.167 232 P CA 0.882 64.083 63.100 0.169 0.000 0.763 232 P CB 0.241 32.038 31.700 0.163 0.000 0.835 233 N N -0.966 117.869 118.700 0.226 0.000 2.280 233 N HA 0.018 4.760 4.740 0.004 0.000 0.192 233 N C 0.293 175.877 175.510 0.123 0.000 1.109 233 N CA 0.159 53.304 53.050 0.159 0.000 0.855 233 N CB 0.101 38.688 38.487 0.166 0.000 0.974 233 N HN 0.074 nan 8.380 nan 0.000 0.482 234 R N -0.016 120.552 120.500 0.113 0.000 2.725 234 R HA 0.349 4.691 4.340 0.004 0.000 0.277 234 R C -1.927 174.416 176.300 0.071 0.000 0.987 234 R CA -1.628 54.518 56.100 0.077 0.000 0.901 234 R CB 2.211 32.547 30.300 0.060 0.000 1.207 234 R HN -0.095 nan 8.270 nan 0.000 0.463 235 P HA -0.106 nan 4.420 nan 0.000 0.218 235 P C -0.171 177.194 177.300 0.109 0.000 1.152 235 P CA 1.249 64.396 63.100 0.078 0.000 0.826 235 P CB 0.311 32.054 31.700 0.072 0.000 0.790 236 R N -1.642 118.920 120.500 0.103 0.000 2.583 236 R HA 0.546 4.888 4.340 0.004 0.000 0.282 236 R C -0.851 175.496 176.300 0.077 0.000 1.288 236 R CA -0.304 55.880 56.100 0.139 0.000 1.415 236 R CB -0.153 30.253 30.300 0.178 0.000 1.331 236 R HN -0.227 nan 8.270 nan 0.000 0.719 237 S N 1.356 117.093 115.700 0.060 0.000 2.542 237 S HA 0.814 5.286 4.470 0.004 0.000 0.293 237 S C -0.926 173.688 174.600 0.022 0.000 1.089 237 S CA -0.679 57.484 58.200 -0.063 0.000 0.961 237 S CB 1.269 64.409 63.200 -0.100 0.000 1.062 237 S HN 0.420 nan 8.310 nan 0.000 0.483 238 F N -0.680 119.201 119.950 -0.113 0.000 2.711 238 F HA 0.797 5.326 4.527 0.003 0.000 0.313 238 F C -1.201 174.520 175.800 -0.130 0.000 1.141 238 F CA -1.368 56.552 58.000 -0.134 0.000 0.941 238 F CB 1.051 39.998 39.000 -0.089 0.000 1.349 238 F HN 0.370 nan 8.300 nan 0.000 0.464 239 M N 1.207 120.853 119.600 0.077 0.000 2.716 239 M HA 0.659 5.141 4.480 0.004 0.000 0.307 239 M C -0.802 175.598 176.300 0.167 0.000 1.223 239 M CA -0.769 54.549 55.300 0.030 0.000 0.871 239 M CB 2.538 35.124 32.600 -0.023 0.000 1.739 239 M HN 0.850 nan 8.290 nan 0.000 0.475 240 T N 0.938 115.557 114.554 0.109 0.000 2.903 240 T HA 0.699 5.052 4.350 0.004 0.000 0.299 240 T C -1.406 173.335 174.700 0.068 0.000 1.093 240 T CA -0.636 61.528 62.100 0.107 0.000 1.002 240 T CB 1.119 70.063 68.868 0.127 0.000 1.127 240 T HN 0.533 nan 8.240 nan 0.000 0.488 241 I N 3.106 123.718 120.570 0.071 0.000 2.342 241 I HA 0.390 4.562 4.170 0.004 0.000 0.291 241 I C 0.211 176.381 176.117 0.089 0.000 1.010 241 I CA -0.604 60.729 61.300 0.055 0.000 1.308 241 I CB 0.757 38.772 38.000 0.025 0.000 1.400 241 I HN 0.569 nan 8.210 nan 0.000 0.488 242 c N 3.576 122.204 118.600 0.046 0.000 2.401 242 c HA 0.410 4.982 4.570 0.004 0.000 0.356 242 c C 1.861 175.932 174.090 -0.033 0.000 1.192 242 c CA -0.532 55.809 56.329 0.020 0.000 2.028 242 c CB 1.278 43.785 42.510 -0.006 0.000 2.344 242 c HN 0.996 nan 8.230 nan 0.000 0.525 243 G N 0.727 109.504 108.800 -0.039 0.000 2.535 243 G HA2 -0.161 3.801 3.960 0.004 0.000 0.218 243 G HA3 -0.161 3.801 3.960 0.004 0.000 0.218 243 G C 0.941 175.748 174.900 -0.155 0.000 1.122 243 G CA 1.163 46.213 45.100 -0.083 0.000 0.769 243 G HN 0.933 nan 8.290 nan 0.000 0.549 244 D N -0.524 119.779 120.400 -0.162 0.000 2.340 244 D HA 0.148 4.790 4.640 0.004 0.000 0.220 244 D C 1.705 177.800 176.300 -0.342 0.000 1.039 244 D CA 0.657 54.536 54.000 -0.201 0.000 0.866 244 D CB -0.521 40.198 40.800 -0.134 0.000 0.913 244 D HN 0.431 nan 8.370 nan 0.000 0.523 245 G N -0.660 107.837 108.800 -0.505 0.000 2.159 245 G HA2 -0.143 3.819 3.960 0.004 0.000 0.256 245 G HA3 -0.143 3.819 3.960 0.004 0.000 0.256 245 G C 0.546 175.119 174.900 -0.545 0.000 0.977 245 G CA 0.162 44.644 45.100 -1.029 0.000 0.652 245 G HN 0.827 nan 8.290 nan 0.000 0.531 246 G N -1.130 107.523 108.800 -0.245 0.000 2.820 246 G HA2 0.764 4.727 3.960 0.004 0.000 0.291 246 G HA3 0.764 4.727 3.960 0.004 0.000 0.291 246 G C -0.449 174.431 174.900 -0.033 0.000 1.323 246 G CA -1.115 43.926 45.100 -0.099 0.000 1.055 246 G HN 0.641 nan 8.290 nan 0.000 0.520 247 L N -0.134 121.086 121.223 -0.005 0.000 2.346 247 L HA 0.498 4.841 4.340 0.004 0.000 0.276 247 L C -0.869 176.000 176.870 -0.003 0.000 1.006 247 L CA -0.863 53.982 54.840 0.009 0.000 0.817 247 L CB 2.043 44.124 42.059 0.038 0.000 1.272 247 L HN 0.339 nan 8.230 nan 0.000 0.421 248 L N 2.173 123.392 121.223 -0.007 0.000 2.282 248 L HA 0.522 4.864 4.340 0.004 0.000 0.288 248 L C -0.234 176.593 176.870 -0.072 0.000 1.033 248 L CA 0.413 55.234 54.840 -0.032 0.000 0.807 248 L CB 1.658 43.705 42.059 -0.019 0.000 1.209 248 L HN 0.485 nan 8.230 nan 0.000 0.423 249 T N 6.438 120.925 114.554 -0.113 0.000 2.795 249 T HA 0.583 4.935 4.350 0.004 0.000 0.282 249 T C -0.298 174.225 174.700 -0.294 0.000 0.980 249 T CA -0.243 61.738 62.100 -0.198 0.000 1.012 249 T CB 0.751 69.535 68.868 -0.141 0.000 0.936 249 T HN 0.323 nan 8.240 nan 0.000 0.457 250 I N 4.110 124.348 120.570 -0.554 0.000 2.406 250 I HA 0.379 4.551 4.170 0.004 0.000 0.290 250 I C -0.247 175.508 176.117 -0.604 0.000 0.999 250 I CA -0.892 60.026 61.300 -0.636 0.000 1.124 250 I CB 1.709 39.127 38.000 -0.971 0.000 1.289 250 I HN 0.542 nan 8.210 nan 0.000 0.441 251 N N 7.416 125.915 118.700 -0.335 0.000 2.417 251 N HA 0.506 5.248 4.740 0.004 0.000 0.274 251 N C -0.645 174.761 175.510 -0.173 0.000 0.987 251 N CA -0.503 52.414 53.050 -0.221 0.000 0.912 251 N CB 2.644 41.049 38.487 -0.137 0.000 1.177 251 N HN 0.425 nan 8.380 nan 0.000 0.490 252 L N 0.774 121.912 121.223 -0.143 0.000 2.357 252 L HA 0.522 4.864 4.340 0.004 0.000 0.273 252 L C 1.505 178.306 176.870 -0.114 0.000 1.080 252 L CA -0.787 53.956 54.840 -0.161 0.000 0.803 252 L CB 0.936 42.841 42.059 -0.256 0.000 1.174 252 L HN 0.445 nan 8.230 nan 0.000 0.443 253 G N 0.460 109.188 108.800 -0.119 0.000 2.588 253 G HA2 0.167 4.129 3.960 0.004 0.000 0.281 253 G HA3 0.167 4.129 3.960 0.004 0.000 0.281 253 G C 0.391 175.282 174.900 -0.015 0.000 1.236 253 G CA -0.360 44.708 45.100 -0.054 0.000 0.969 253 G HN 0.810 nan 8.290 nan 0.000 0.504 254 E N -0.314 119.920 120.200 0.058 0.000 2.338 254 E HA -0.099 4.253 4.350 0.004 0.000 0.197 254 E C 1.359 178.099 176.600 0.233 0.000 1.007 254 E CA 1.058 57.552 56.400 0.157 0.000 0.849 254 E CB 0.210 29.971 29.700 0.101 0.000 0.774 254 E HN 0.610 nan 8.360 nan 0.000 0.506 255 D N -1.128 119.337 120.400 0.109 0.000 2.350 255 D HA 0.026 4.668 4.640 0.004 0.000 0.213 255 D C 1.359 177.668 176.300 0.015 0.000 1.031 255 D CA 0.740 54.804 54.000 0.107 0.000 0.861 255 D CB 0.244 41.064 40.800 0.034 0.000 0.926 255 D HN 0.161 nan 8.370 nan 0.000 0.520 256 G N 0.133 108.732 108.800 -0.335 0.000 2.175 256 G HA2 -0.285 3.677 3.960 0.004 0.000 0.244 256 G HA3 -0.285 3.677 3.960 0.004 0.000 0.244 256 G C 0.222 174.849 174.900 -0.455 0.000 0.982 256 G CA 0.140 44.696 45.100 -0.908 0.000 0.641 256 G HN 0.450 nan 8.290 nan 0.000 0.527 257 K N 0.183 120.435 120.400 -0.246 0.000 2.126 257 K HA 0.545 4.867 4.320 0.004 0.000 0.257 257 K C 0.688 177.197 176.600 -0.151 0.000 1.007 257 K CA -0.649 55.541 56.287 -0.163 0.000 0.928 257 K CB 1.705 34.147 32.500 -0.097 0.000 1.013 257 K HN 0.015 nan 8.250 nan 0.000 0.473 258 V N 2.490 122.336 119.914 -0.113 0.000 2.485 258 V HA -0.051 4.071 4.120 0.004 0.000 0.287 258 V C 0.997 177.036 176.094 -0.091 0.000 1.022 258 V CA 0.550 62.786 62.300 -0.107 0.000 1.067 258 V CB 0.565 32.337 31.823 -0.086 0.000 0.967 258 V HN 0.993 nan 8.190 nan 0.000 0.479 259 A N 4.425 127.188 122.820 -0.095 0.000 1.973 259 A HA 0.393 4.715 4.320 0.004 0.000 0.210 259 A C 0.977 178.522 177.584 -0.066 0.000 1.200 259 A CA 0.866 52.861 52.037 -0.070 0.000 0.707 259 A CB 0.174 19.136 19.000 -0.063 0.000 0.862 259 A HN 1.019 nan 8.150 nan 0.000 0.461 260 S N -1.384 114.265 115.700 -0.084 0.000 2.611 260 S HA 0.579 5.051 4.470 0.004 0.000 0.268 260 S C -1.132 173.405 174.600 -0.105 0.000 1.156 260 S CA -0.432 57.722 58.200 -0.078 0.000 0.817 260 S CB 1.030 64.192 63.200 -0.062 0.000 1.122 260 S HN 0.814 nan 8.310 nan 0.000 0.466 261 Q N -0.254 119.492 119.800 -0.090 0.000 2.511 261 Q HA 0.822 5.164 4.340 0.004 0.000 0.289 261 Q C -1.486 174.469 176.000 -0.075 0.000 1.021 261 Q CA -0.979 54.761 55.803 -0.105 0.000 0.785 261 Q CB 1.943 30.622 28.738 -0.099 0.000 1.472 261 Q HN 1.251 nan 8.270 nan 0.000 0.411 262 S N 0.238 115.893 115.700 -0.075 0.000 2.550 262 S HA 0.688 5.160 4.470 0.004 0.000 0.270 262 S C -1.373 173.202 174.600 -0.042 0.000 1.145 262 S CA -1.008 57.163 58.200 -0.048 0.000 0.852 262 S CB 2.333 65.512 63.200 -0.035 0.000 1.119 262 S HN 0.789 nan 8.310 nan 0.000 0.465 263 R N 1.277 121.761 120.500 -0.028 0.000 2.437 263 R HA 0.611 4.954 4.340 0.004 0.000 0.310 263 R C 0.220 176.514 176.300 -0.011 0.000 0.955 263 R CA -0.309 55.777 56.100 -0.022 0.000 0.851 263 R CB 1.697 31.982 30.300 -0.026 0.000 1.161 263 R HN 0.989 nan 8.270 nan 0.000 0.446 264 S N 2.871 118.570 115.700 -0.002 0.000 2.634 264 S HA 0.252 4.724 4.470 0.004 0.000 0.261 264 S C -0.039 174.560 174.600 -0.001 0.000 1.271 264 S CA -0.593 57.614 58.200 0.013 0.000 0.985 264 S CB 0.924 64.145 63.200 0.036 0.000 0.968 264 S HN 0.575 nan 8.310 nan 0.000 0.568 265 K N 0.396 120.801 120.400 0.009 0.000 2.149 265 K HA 0.122 4.444 4.320 0.004 0.000 0.245 265 K C 0.373 176.964 176.600 -0.017 0.000 1.024 265 K CA -0.394 55.892 56.287 -0.002 0.000 0.899 265 K CB 0.179 32.688 32.500 0.014 0.000 1.038 265 K HN 0.652 nan 8.250 nan 0.000 0.496 266 Q N 1.929 121.702 119.800 -0.044 0.000 2.263 266 Q HA -0.105 4.237 4.340 0.004 0.000 0.289 266 Q C 0.484 176.458 176.000 -0.043 0.000 1.061 266 Q CA 0.259 56.004 55.803 -0.096 0.000 0.927 266 Q CB 0.601 29.264 28.738 -0.125 0.000 1.154 266 Q HN 0.597 nan 8.270 nan 0.000 0.378 267 M N 5.309 124.878 119.600 -0.051 0.000 2.299 267 M HA 0.119 4.602 4.480 0.004 0.000 0.264 267 M C -0.497 175.816 176.300 0.021 0.000 1.095 267 M CA 0.879 56.224 55.300 0.076 0.000 1.165 267 M CB 0.506 33.197 32.600 0.153 0.000 1.349 267 M HN 0.591 nan 8.290 nan 0.000 0.446 268 F N -1.727 118.023 119.950 -0.334 0.000 2.613 268 F HA 0.603 5.129 4.527 -0.001 0.000 0.314 268 F C -0.646 174.995 175.800 -0.265 0.000 1.075 268 F CA -1.340 56.346 58.000 -0.524 0.000 0.945 268 F CB 1.016 39.418 39.000 -0.996 0.000 1.310 268 F HN -0.258 nan 8.300 nan 0.000 0.467 269 S N 1.788 117.393 115.700 -0.159 0.000 2.448 269 S HA 0.281 4.753 4.470 0.004 0.000 0.279 269 S C 0.784 175.305 174.600 -0.132 0.000 1.195 269 S CA -0.553 57.542 58.200 -0.175 0.000 1.051 269 S CB 0.764 63.944 63.200 -0.033 0.000 0.948 269 S HN 0.636 nan 8.310 nan 0.000 0.493 270 V N 6.552 126.278 119.914 -0.313 0.000 2.343 270 V HA -0.145 3.977 4.120 0.004 0.000 0.247 270 V C 2.566 178.604 176.094 -0.093 0.000 1.051 270 V CA 2.131 64.336 62.300 -0.159 0.000 1.036 270 V CB -0.610 31.072 31.823 -0.234 0.000 0.654 270 V HN 0.887 nan 8.190 nan 0.000 0.451 271 K N -0.368 119.976 120.400 -0.094 0.000 2.031 271 K HA -0.168 4.154 4.320 0.004 0.000 0.205 271 K C 1.612 178.202 176.600 -0.017 0.000 1.049 271 K CA 1.778 58.027 56.287 -0.064 0.000 0.939 271 K CB -0.052 32.414 32.500 -0.057 0.000 0.717 271 K HN 0.440 nan 8.250 nan 0.000 0.438 272 D N -0.407 120.002 120.400 0.015 0.000 2.355 272 D HA -0.006 4.636 4.640 0.004 0.000 0.206 272 D C -0.185 176.227 176.300 0.188 0.000 1.010 272 D CA 0.646 54.685 54.000 0.066 0.000 0.875 272 D CB 0.545 41.364 40.800 0.031 0.000 0.966 272 D HN 0.117 nan 8.370 nan 0.000 0.512 273 D N 0.253 120.763 120.400 0.183 0.000 3.118 273 D HA 0.134 4.776 4.640 0.004 0.000 0.286 273 D C -2.721 173.633 176.300 0.091 0.000 1.255 273 D CA -1.551 52.611 54.000 0.270 0.000 0.748 273 D CB 1.135 42.147 40.800 0.355 0.000 1.332 273 D HN -0.125 nan 8.370 nan 0.000 0.575 274 P HA 0.162 nan 4.420 nan 0.000 0.268 274 P C 0.382 177.386 177.300 -0.494 0.000 1.204 274 P CA -0.222 62.662 63.100 -0.360 0.000 0.768 274 P CB 0.690 31.898 31.700 -0.821 0.000 0.842 275 I N -0.799 119.329 120.570 -0.736 0.000 2.577 275 I HA 0.446 4.618 4.170 0.004 0.000 0.300 275 I C 0.050 176.008 176.117 -0.265 0.000 0.990 275 I CA -1.061 59.946 61.300 -0.488 0.000 1.283 275 I CB 0.319 37.862 38.000 -0.761 0.000 1.411 275 I HN -0.001 nan 8.210 nan 0.000 0.515 276 F N 3.507 123.468 119.950 0.019 0.000 2.471 276 F HA 0.222 4.753 4.527 0.007 0.000 0.353 276 F C 1.544 177.404 175.800 0.100 0.000 1.113 276 F CA -0.296 57.764 58.000 0.100 0.000 1.262 276 F CB 0.806 39.884 39.000 0.130 0.000 1.146 276 F HN 0.532 nan 8.300 nan 0.000 0.578 277 I N 0.375 121.093 120.570 0.247 0.000 2.676 277 I HA 0.126 4.298 4.170 0.004 0.000 0.259 277 I C 1.077 177.423 176.117 0.381 0.000 1.194 277 I CA 0.222 61.655 61.300 0.222 0.000 1.473 277 I CB -0.668 37.401 38.000 0.115 0.000 1.096 277 I HN 0.433 nan 8.210 nan 0.000 0.443 278 A N 4.234 127.287 122.820 0.388 0.000 2.491 278 A HA 0.401 4.723 4.320 0.004 0.000 0.261 278 A C -2.249 175.471 177.584 0.227 0.000 1.101 278 A CA -1.027 51.202 52.037 0.320 0.000 0.772 278 A CB -0.716 18.463 19.000 0.298 0.000 1.043 278 A HN 0.261 nan 8.150 nan 0.000 0.501 279 P HA 0.405 nan 4.420 nan 0.000 0.284 279 P C -0.655 176.570 177.300 -0.124 0.000 1.258 279 P CA -0.359 62.604 63.100 -0.228 0.000 0.824 279 P CB 1.542 33.151 31.700 -0.152 0.000 1.038 280 A N 3.448 126.159 122.820 -0.182 0.000 2.478 280 A HA 0.392 4.714 4.320 0.004 0.000 0.327 280 A C -0.453 177.153 177.584 0.036 0.000 1.431 280 A CA -0.455 51.572 52.037 -0.016 0.000 1.014 280 A CB -0.772 18.243 19.000 0.026 0.000 1.143 280 A HN 0.510 nan 8.150 nan 0.000 0.532 281 L N 2.617 123.869 121.223 0.049 0.000 2.264 281 L HA 0.489 4.831 4.340 0.004 0.000 0.289 281 L C -0.324 176.609 176.870 0.104 0.000 1.044 281 L CA -0.044 54.844 54.840 0.080 0.000 0.807 281 L CB 0.958 43.072 42.059 0.092 0.000 1.192 281 L HN 0.659 nan 8.230 nan 0.000 0.425 282 D N 2.380 122.841 120.400 0.102 0.000 2.529 282 D HA 0.177 4.820 4.640 0.004 0.000 0.273 282 D C 0.696 177.033 176.300 0.062 0.000 1.197 282 D CA -0.367 53.669 54.000 0.059 0.000 1.070 282 D CB 1.550 42.369 40.800 0.032 0.000 1.134 282 D HN 0.555 nan 8.370 nan 0.000 0.590 283 K N -0.631 119.778 120.400 0.015 0.000 2.147 283 K HA -0.142 4.181 4.320 0.004 0.000 0.205 283 K C 0.301 176.900 176.600 -0.001 0.000 1.049 283 K CA 1.669 57.981 56.287 0.042 0.000 0.936 283 K CB 0.182 32.691 32.500 0.013 0.000 0.722 283 K HN 0.393 nan 8.250 nan 0.000 0.446 284 D N -0.863 119.361 120.400 -0.294 0.000 2.539 284 D HA 0.033 4.676 4.640 0.004 0.000 0.232 284 D C -0.536 174.899 176.300 -1.441 0.000 1.256 284 D CA -0.385 53.146 54.000 -0.782 0.000 0.810 284 D CB 0.145 40.736 40.800 -0.349 0.000 1.090 284 D HN 0.225 nan 8.370 nan 0.000 0.519 285 K N -0.862 118.941 120.400 -0.995 0.000 2.556 285 K HA 0.802 5.124 4.320 0.004 0.000 0.274 285 K C -1.799 174.689 176.600 -0.186 0.000 0.966 285 K CA -1.152 54.734 56.287 -0.668 0.000 0.865 285 K CB 2.034 34.288 32.500 -0.409 0.000 1.444 285 K HN -0.039 nan 8.250 nan 0.000 0.433 286 A N 1.851 124.638 122.820 -0.054 0.000 2.393 286 A HA 0.578 4.901 4.320 0.004 0.000 0.306 286 A C -1.298 176.041 177.584 -0.409 0.000 1.050 286 A CA -0.796 51.160 52.037 -0.135 0.000 0.724 286 A CB 0.860 19.876 19.000 0.028 0.000 1.248 286 A HN 0.748 nan 8.150 nan 0.000 0.424 287 H N 0.595 119.503 119.070 -0.270 0.000 2.529 287 H HA 0.654 5.212 4.556 0.003 0.000 0.348 287 H C -1.576 173.436 175.328 -0.526 0.000 1.152 287 H CA -0.146 55.792 56.048 -0.183 0.000 1.202 287 H CB 1.651 31.404 29.762 -0.016 0.000 1.562 287 H HN 0.540 nan 8.280 nan 0.000 0.515 288 F N 0.555 120.632 119.950 0.211 0.000 2.556 288 F HA 0.276 4.806 4.527 0.004 0.000 0.314 288 F C 0.176 176.043 175.800 0.112 0.000 1.106 288 F CA -1.108 56.974 58.000 0.137 0.000 0.911 288 F CB 1.862 40.907 39.000 0.075 0.000 1.190 288 F HN 0.270 nan 8.300 nan 0.000 0.448 289 V N -0.108 119.958 119.914 0.254 0.000 2.713 289 V HA 0.881 5.003 4.120 0.004 0.000 0.307 289 V C -0.096 176.214 176.094 0.360 0.000 1.052 289 V CA -0.614 61.795 62.300 0.182 0.000 0.967 289 V CB 1.368 33.199 31.823 0.014 0.000 1.019 289 V HN 0.853 nan 8.190 nan 0.000 0.459 290 S N 2.171 118.056 115.700 0.309 0.000 2.718 290 S HA 0.482 4.954 4.470 0.004 0.000 0.300 290 S C 0.556 175.370 174.600 0.357 0.000 1.117 290 S CA -0.585 57.796 58.200 0.302 0.000 1.002 290 S CB 0.999 64.373 63.200 0.290 0.000 1.092 290 S HN 0.712 nan 8.310 nan 0.000 0.542 291 Y N -0.441 119.740 120.300 -0.199 0.000 2.315 291 Y HA -0.146 4.403 4.550 -0.003 0.000 0.288 291 Y C 0.990 176.650 175.900 -0.401 0.000 1.154 291 Y CA 1.209 59.064 58.100 -0.409 0.000 1.229 291 Y CB -0.208 37.722 38.460 -0.882 0.000 0.980 291 Y HN 0.717 nan 8.280 nan 0.000 0.540 292 Y N -1.157 119.271 120.300 0.213 0.000 2.555 292 Y HA 0.324 4.877 4.550 0.006 0.000 0.259 292 Y C 1.436 177.386 175.900 0.084 0.000 1.179 292 Y CA 0.038 58.210 58.100 0.121 0.000 1.230 292 Y CB 0.795 39.316 38.460 0.102 0.000 1.146 292 Y HN 0.079 nan 8.280 nan 0.000 0.526 293 G N 0.727 109.624 108.800 0.161 0.000 2.149 293 G HA2 -0.260 3.702 3.960 0.004 0.000 0.235 293 G HA3 -0.260 3.702 3.960 0.004 0.000 0.235 293 G C -0.317 174.588 174.900 0.008 0.000 1.018 293 G CA -0.320 44.816 45.100 0.061 0.000 0.728 293 G HN 0.280 nan 8.290 nan 0.000 0.508 294 N N -0.858 117.859 118.700 0.027 0.000 2.482 294 N HA 0.668 5.410 4.740 0.004 0.000 0.279 294 N C 0.016 175.359 175.510 -0.277 0.000 1.182 294 N CA -0.242 52.724 53.050 -0.140 0.000 0.969 294 N CB 1.906 40.351 38.487 -0.069 0.000 1.201 294 N HN 0.154 nan 8.380 nan 0.000 0.523 295 V N 1.633 121.157 119.914 -0.652 0.000 2.540 295 V HA 0.438 4.560 4.120 0.004 0.000 0.302 295 V C -1.043 174.705 176.094 -0.576 0.000 1.035 295 V CA -0.678 61.221 62.300 -0.668 0.000 0.873 295 V CB 0.750 31.733 31.823 -1.400 0.000 0.992 295 V HN 0.493 nan 8.190 nan 0.000 0.428 296 Y N 1.662 121.980 120.300 0.030 0.000 2.549 296 Y HA 0.757 5.311 4.550 0.006 0.000 0.339 296 Y C 0.525 176.604 175.900 0.298 0.000 1.053 296 Y CA -0.585 57.626 58.100 0.185 0.000 1.105 296 Y CB 2.404 40.981 38.460 0.196 0.000 1.258 296 Y HN 0.718 nan 8.280 nan 0.000 0.478 297 S N 0.588 116.550 115.700 0.436 0.000 2.569 297 S HA 0.930 5.403 4.470 0.004 0.000 0.280 297 S C -1.417 173.354 174.600 0.285 0.000 1.111 297 S CA -0.848 57.527 58.200 0.292 0.000 0.887 297 S CB 1.821 65.099 63.200 0.130 0.000 1.095 297 S HN 0.972 nan 8.310 nan 0.000 0.476 298 A N 1.679 124.654 122.820 0.258 0.000 2.340 298 A HA 0.628 4.951 4.320 0.004 0.000 0.297 298 A C -0.966 176.730 177.584 0.187 0.000 1.195 298 A CA -0.539 51.664 52.037 0.278 0.000 0.769 298 A CB 0.779 20.027 19.000 0.414 0.000 1.163 298 A HN 0.829 nan 8.150 nan 0.000 0.472 299 D N 2.944 123.407 120.400 0.105 0.000 2.280 299 D HA 0.430 5.072 4.640 0.004 0.000 0.236 299 D C -0.525 175.800 176.300 0.042 0.000 1.082 299 D CA -0.261 53.712 54.000 -0.045 0.000 0.834 299 D CB 0.603 41.379 40.800 -0.041 0.000 1.100 299 D HN 0.419 nan 8.370 nan 0.000 0.486 300 F N 1.585 121.551 119.950 0.027 0.000 2.855 300 F HA 0.226 4.756 4.527 0.005 0.000 0.317 300 F C 1.512 177.323 175.800 0.018 0.000 1.169 300 F CA -0.689 57.326 58.000 0.025 0.000 1.299 300 F CB -0.261 38.758 39.000 0.031 0.000 0.962 300 F HN 0.162 nan 8.300 nan 0.000 0.506 301 S N -0.609 115.038 115.700 -0.089 0.000 2.428 301 S HA 0.245 4.718 4.470 0.004 0.000 0.230 301 S C 1.234 175.846 174.600 0.020 0.000 1.014 301 S CA 0.429 58.598 58.200 -0.052 0.000 0.957 301 S CB -0.615 62.532 63.200 -0.089 0.000 0.784 301 S HN 0.505 nan 8.310 nan 0.000 0.499 302 G N 1.306 110.128 108.800 0.036 0.000 2.568 302 G HA2 0.441 4.403 3.960 0.004 0.000 0.293 302 G HA3 0.441 4.403 3.960 0.004 0.000 0.293 302 G C -0.184 174.751 174.900 0.059 0.000 1.347 302 G CA -0.112 45.012 45.100 0.040 0.000 1.039 302 G HN 0.340 nan 8.290 nan 0.000 0.523 303 D N -1.422 119.003 120.400 0.042 0.000 2.317 303 D HA 0.290 4.933 4.640 0.004 0.000 0.211 303 D C 1.102 177.425 176.300 0.038 0.000 0.966 303 D CA 1.068 55.090 54.000 0.038 0.000 0.876 303 D CB 0.028 40.841 40.800 0.022 0.000 0.927 303 D HN 0.608 nan 8.370 nan 0.000 0.519 304 E N 0.638 120.864 120.200 0.044 0.000 2.256 304 E HA 0.549 4.901 4.350 0.004 0.000 0.267 304 E C -0.580 176.063 176.600 0.072 0.000 0.892 304 E CA -1.013 55.413 56.400 0.045 0.000 0.775 304 E CB 1.566 31.284 29.700 0.030 0.000 1.207 304 E HN 0.054 nan 8.360 nan 0.000 0.420 305 V N 1.336 121.300 119.914 0.084 0.000 2.572 305 V HA 0.586 4.708 4.120 0.004 0.000 0.291 305 V C 0.795 176.948 176.094 0.098 0.000 1.039 305 V CA 0.151 62.526 62.300 0.125 0.000 1.055 305 V CB 0.454 32.358 31.823 0.135 0.000 0.969 305 V HN 0.991 nan 8.190 nan 0.000 0.482 306 K N 4.521 124.982 120.400 0.102 0.000 2.235 306 K HA 0.746 5.068 4.320 0.004 0.000 0.266 306 K C -0.616 176.051 176.600 0.112 0.000 0.980 306 K CA -0.321 56.017 56.287 0.086 0.000 0.849 306 K CB 1.642 34.181 32.500 0.064 0.000 1.098 306 K HN 1.028 nan 8.250 nan 0.000 0.445 307 V N -2.408 117.577 119.914 0.119 0.000 2.769 307 V HA 0.989 5.111 4.120 0.004 0.000 0.312 307 V C -0.167 176.031 176.094 0.173 0.000 1.058 307 V CA 0.215 62.612 62.300 0.161 0.000 0.952 307 V CB 1.300 33.218 31.823 0.159 0.000 1.019 307 V HN 1.211 nan 8.190 nan 0.000 0.445 308 D N -0.330 120.211 120.400 0.234 0.000 2.639 308 D HA 0.858 5.500 4.640 0.004 0.000 0.271 308 D C 0.041 176.522 176.300 0.301 0.000 1.254 308 D CA 0.163 54.301 54.000 0.230 0.000 0.810 308 D CB 1.070 41.981 40.800 0.185 0.000 1.351 308 D HN 2.469 nan 8.370 nan 0.000 0.427 309 G N -0.224 108.700 108.800 0.208 0.000 2.479 309 G HA2 0.413 4.375 3.960 0.004 0.000 0.686 309 G HA3 0.413 4.375 3.960 0.004 0.000 0.686 309 G C -3.089 171.810 174.900 -0.002 0.000 1.295 309 G CA -0.110 44.990 45.100 0.001 0.000 0.922 309 G HN 0.960 nan 8.290 nan 0.000 0.582 310 P HA 0.575 nan 4.420 nan 0.000 0.284 310 P C -0.399 176.845 177.300 -0.093 0.000 1.258 310 P CA -0.520 62.249 63.100 -0.552 0.000 0.824 310 P CB 0.801 32.219 31.700 -0.469 0.000 1.038 311 W N 0.170 121.357 121.300 -0.189 0.000 2.761 311 W HA 0.567 5.231 4.660 0.007 0.000 0.340 311 W C -1.058 175.430 176.519 -0.052 0.000 1.072 311 W CA -1.172 56.126 57.345 -0.078 0.000 1.215 311 W CB 0.861 30.296 29.460 -0.041 0.000 1.420 311 W HN 0.267 nan 8.180 nan 0.000 0.519 312 S N 1.656 117.485 115.700 0.214 0.000 2.525 312 S HA 0.302 4.774 4.470 0.004 0.000 0.278 312 S C 0.974 175.673 174.600 0.165 0.000 1.234 312 S CA -0.639 57.614 58.200 0.088 0.000 1.058 312 S CB 0.839 64.114 63.200 0.125 0.000 0.983 312 S HN 0.533 nan 8.310 nan 0.000 0.495 313 L N 4.064 125.298 121.223 0.019 0.000 2.456 313 L HA 0.126 4.469 4.340 0.004 0.000 0.224 313 L C 0.059 177.111 176.870 0.303 0.000 1.148 313 L CA 0.634 55.568 54.840 0.157 0.000 0.825 313 L CB -0.335 41.777 42.059 0.089 0.000 0.937 313 L HN 0.476 nan 8.230 nan 0.000 0.450 314 L N 0.470 121.837 121.223 0.241 0.000 2.317 314 L HA 0.295 4.638 4.340 0.004 0.000 0.281 314 L C -0.121 176.841 176.870 0.152 0.000 1.024 314 L CA -0.821 54.170 54.840 0.252 0.000 0.810 314 L CB 1.255 43.453 42.059 0.231 0.000 1.240 314 L HN 0.120 nan 8.230 nan 0.000 0.427 315 N N 0.042 118.798 118.700 0.094 0.000 2.476 315 N HA 0.135 4.877 4.740 0.004 0.000 0.287 315 N C 0.246 175.799 175.510 0.071 0.000 1.262 315 N CA -0.595 52.485 53.050 0.050 0.000 0.980 315 N CB 0.480 38.958 38.487 -0.016 0.000 1.163 315 N HN 0.391 nan 8.380 nan 0.000 0.592 316 D N -0.471 119.960 120.400 0.051 0.000 2.123 316 D HA -0.138 4.504 4.640 0.004 0.000 0.196 316 D C 1.267 177.616 176.300 0.082 0.000 0.992 316 D CA 1.453 55.490 54.000 0.062 0.000 0.833 316 D CB -0.132 40.694 40.800 0.042 0.000 0.954 316 D HN 0.692 nan 8.370 nan 0.000 0.455 317 E N 0.365 120.605 120.200 0.066 0.000 2.077 317 E HA -0.146 4.207 4.350 0.004 0.000 0.193 317 E C 1.638 178.342 176.600 0.173 0.000 0.989 317 E CA 0.993 57.447 56.400 0.090 0.000 0.800 317 E CB 0.041 29.768 29.700 0.044 0.000 0.746 317 E HN 0.275 nan 8.360 nan 0.000 0.452 318 D N 1.007 121.507 120.400 0.167 0.000 2.104 318 D HA -0.164 4.478 4.640 0.004 0.000 0.194 318 D C 1.759 178.296 176.300 0.396 0.000 0.994 318 D CA 1.201 55.402 54.000 0.335 0.000 0.830 318 D CB -0.174 40.804 40.800 0.297 0.000 0.959 318 D HN 0.126 nan 8.370 nan 0.000 0.452 319 K N 0.723 121.270 120.400 0.245 0.000 2.103 319 K HA -0.053 4.270 4.320 0.004 0.000 0.207 319 K C 2.166 178.864 176.600 0.164 0.000 1.048 319 K CA 1.135 57.536 56.287 0.190 0.000 0.930 319 K CB -0.120 32.459 32.500 0.131 0.000 0.716 319 K HN 0.038 nan 8.250 nan 0.000 0.444 320 A N 1.631 124.543 122.820 0.155 0.000 1.972 320 A HA -0.157 4.166 4.320 0.004 0.000 0.219 320 A C 1.599 179.260 177.584 0.129 0.000 1.169 320 A CA 1.431 53.541 52.037 0.121 0.000 0.635 320 A CB -0.138 18.925 19.000 0.105 0.000 0.810 320 A HN 0.186 nan 8.150 nan 0.000 0.446 321 K N -0.387 120.132 120.400 0.199 0.000 2.387 321 K HA 0.121 4.443 4.320 0.004 0.000 0.198 321 K C -0.258 176.359 176.600 0.027 0.000 1.022 321 K CA -0.031 56.341 56.287 0.141 0.000 1.128 321 K CB 0.203 32.853 32.500 0.250 0.000 0.853 321 K HN 0.407 nan 8.250 nan 0.000 0.523 322 N N 0.422 119.184 118.700 0.103 0.000 2.758 322 N HA -0.170 4.572 4.740 0.004 0.000 0.248 322 N C -1.309 174.185 175.510 -0.025 0.000 1.076 322 N CA 0.734 53.810 53.050 0.044 0.000 0.696 322 N CB -1.156 37.329 38.487 -0.004 0.000 0.979 322 N HN 0.260 nan 8.380 nan 0.000 0.550 323 W N 0.665 121.971 121.300 0.010 0.000 2.251 323 W HA 0.334 4.996 4.660 0.004 0.000 0.327 323 W C 1.136 177.525 176.519 -0.217 0.000 1.361 323 W CA -0.121 57.161 57.345 -0.105 0.000 1.234 323 W CB 0.597 30.069 29.460 0.020 0.000 1.212 323 W HN 0.048 nan 8.180 nan 0.000 0.557 324 V N 1.900 121.677 119.914 -0.228 0.000 3.159 324 V HA 0.688 4.811 4.120 0.004 0.000 0.308 324 V C -2.807 173.040 176.094 -0.412 0.000 1.190 324 V CA -3.480 58.664 62.300 -0.260 0.000 1.037 324 V CB 1.808 33.511 31.823 -0.199 0.000 1.060 324 V HN 0.223 nan 8.190 nan 0.000 0.437 325 P HA 0.628 nan 4.420 nan 0.000 0.274 325 P C -0.160 177.092 177.300 -0.081 0.000 1.237 325 P CA 0.283 63.236 63.100 -0.244 0.000 0.793 325 P CB 1.042 32.540 31.700 -0.337 0.000 0.977 326 G N -0.839 107.946 108.800 -0.026 0.000 2.732 326 G HA2 0.639 4.601 3.960 0.004 0.000 0.296 326 G HA3 0.639 4.601 3.960 0.004 0.000 0.296 326 G C -0.901 174.007 174.900 0.013 0.000 1.448 326 G CA -0.160 45.003 45.100 0.106 0.000 0.911 326 G HN 0.796 nan 8.290 nan 0.000 0.528 327 G N -0.503 108.276 108.800 -0.035 0.000 2.320 327 G HA2 0.357 4.320 3.960 0.004 0.000 0.274 327 G HA3 0.357 4.320 3.960 0.004 0.000 0.274 327 G C -0.571 174.265 174.900 -0.107 0.000 1.324 327 G CA 0.096 45.198 45.100 0.004 0.000 0.957 327 G HN 0.725 nan 8.290 nan 0.000 0.481 328 Y N 0.001 120.397 120.300 0.160 0.000 3.052 328 Y HA 0.388 4.935 4.550 -0.005 0.000 0.176 328 Y C 1.624 177.667 175.900 0.239 0.000 0.916 328 Y CA 0.243 58.431 58.100 0.146 0.000 1.720 328 Y CB 0.266 38.619 38.460 -0.178 0.000 1.299 328 Y HN 0.313 nan 8.280 nan 0.000 0.428 329 N N 2.998 121.883 118.700 0.309 0.000 3.050 329 N HA 0.111 4.854 4.740 0.004 0.000 0.289 329 N C 0.555 176.192 175.510 0.212 0.000 1.209 329 N CA 0.222 53.429 53.050 0.263 0.000 1.154 329 N CB 0.141 38.741 38.487 0.188 0.000 1.444 329 N HN 0.486 nan 8.380 nan 0.000 0.529 330 L N -0.865 120.448 121.223 0.149 0.000 2.607 330 L HA 0.291 4.633 4.340 0.004 0.000 0.228 330 L C 0.267 176.977 176.870 -0.267 0.000 1.123 330 L CA -0.040 54.828 54.840 0.047 0.000 0.890 330 L CB 0.225 42.274 42.059 -0.017 0.000 1.103 330 L HN -0.068 nan 8.230 nan 0.000 0.468 331 V N -2.718 117.102 119.914 -0.156 0.000 3.130 331 V HA 1.047 5.169 4.120 0.004 0.000 0.310 331 V C -0.171 175.881 176.094 -0.070 0.000 1.158 331 V CA 0.065 62.273 62.300 -0.153 0.000 1.029 331 V CB 1.252 33.020 31.823 -0.092 0.000 1.057 331 V HN 0.117 nan 8.190 nan 0.000 0.436 332 G N 0.658 109.452 108.800 -0.009 0.000 2.698 332 G HA2 0.675 4.637 3.960 0.004 0.000 0.293 332 G HA3 0.675 4.637 3.960 0.004 0.000 0.293 332 G C -2.355 172.640 174.900 0.158 0.000 1.437 332 G CA -0.737 44.395 45.100 0.053 0.000 0.852 332 G HN 1.228 nan 8.290 nan 0.000 0.499 333 L N 0.826 122.138 121.223 0.148 0.000 2.385 333 L HA 0.543 4.885 4.340 0.004 0.000 0.273 333 L C -0.479 176.513 176.870 0.203 0.000 0.990 333 L CA -0.844 54.106 54.840 0.184 0.000 0.821 333 L CB 1.934 44.066 42.059 0.121 0.000 1.279 333 L HN 0.721 nan 8.230 nan 0.000 0.412 334 H N 5.027 124.212 119.070 0.192 0.000 2.761 334 H HA 0.286 4.844 4.556 0.003 0.000 0.284 334 H C 0.480 175.855 175.328 0.079 0.000 1.105 334 H CA -0.060 56.065 56.048 0.128 0.000 1.352 334 H CB 0.932 30.823 29.762 0.215 0.000 1.423 334 H HN 0.742 nan 8.280 nan 0.000 0.464 335 R N 3.004 123.367 120.500 -0.228 0.000 2.075 335 R HA -0.099 4.243 4.340 0.004 0.000 0.232 335 R C 2.201 178.410 176.300 -0.152 0.000 1.126 335 R CA 1.332 57.353 56.100 -0.131 0.000 0.963 335 R CB 0.017 30.256 30.300 -0.102 0.000 0.858 335 R HN 0.592 nan 8.270 nan 0.000 0.435 336 A N 0.917 123.548 122.820 -0.316 0.000 1.972 336 A HA -0.155 4.167 4.320 0.004 0.000 0.219 336 A C 2.132 179.718 177.584 0.003 0.000 1.169 336 A CA 1.913 53.864 52.037 -0.144 0.000 0.635 336 A CB -0.267 18.648 19.000 -0.142 0.000 0.810 336 A HN 0.437 nan 8.150 nan 0.000 0.446 337 S N -2.899 112.880 115.700 0.132 0.000 2.502 337 S HA 0.399 4.871 4.470 0.004 0.000 0.215 337 S C 1.454 176.112 174.600 0.096 0.000 1.009 337 S CA 1.108 59.416 58.200 0.179 0.000 0.908 337 S CB -0.030 63.354 63.200 0.307 0.000 0.801 337 S HN 1.883 nan 8.310 nan 0.000 0.505 338 G N 1.786 110.636 108.800 0.084 0.000 2.148 338 G HA2 -0.277 3.685 3.960 0.004 0.000 0.254 338 G HA3 -0.277 3.685 3.960 0.004 0.000 0.254 338 G C 0.043 174.949 174.900 0.010 0.000 0.981 338 G CA 0.023 45.143 45.100 0.035 0.000 0.670 338 G HN 0.579 nan 8.290 nan 0.000 0.528 339 R N -0.294 120.246 120.500 0.067 0.000 2.389 339 R HA 0.518 4.861 4.340 0.004 0.000 0.295 339 R C 0.490 176.741 176.300 -0.082 0.000 1.075 339 R CA -0.081 55.979 56.100 -0.066 0.000 1.005 339 R CB 0.777 31.012 30.300 -0.108 0.000 0.987 339 R HN 0.421 nan 8.270 nan 0.000 0.452 340 M N 3.457 122.925 119.600 -0.220 0.000 2.268 340 M HA 0.319 4.801 4.480 0.004 0.000 0.344 340 M C -1.573 174.519 176.300 -0.347 0.000 1.106 340 M CA -0.653 54.560 55.300 -0.145 0.000 1.010 340 M CB 1.038 33.573 32.600 -0.109 0.000 1.649 340 M HN 0.436 nan 8.290 nan 0.000 0.443 341 Y N 3.549 123.796 120.300 -0.089 0.000 2.341 341 Y HA 0.666 5.217 4.550 0.003 0.000 0.337 341 Y C -0.566 175.193 175.900 -0.235 0.000 1.014 341 Y CA -0.699 57.313 58.100 -0.146 0.000 1.111 341 Y CB 1.686 40.036 38.460 -0.182 0.000 1.194 341 Y HN 0.396 nan 8.280 nan 0.000 0.462 342 V N 3.817 123.644 119.914 -0.145 0.000 2.777 342 V HA 0.342 4.464 4.120 0.004 0.000 0.306 342 V C -0.789 175.174 176.094 -0.219 0.000 1.112 342 V CA -1.558 60.595 62.300 -0.245 0.000 0.917 342 V CB 1.687 33.399 31.823 -0.184 0.000 1.018 342 V HN 0.572 nan 8.190 nan 0.000 0.426 343 F N 4.901 124.784 119.950 -0.112 0.000 2.456 343 F HA 0.587 5.115 4.527 0.002 0.000 0.358 343 F C 0.508 176.197 175.800 -0.184 0.000 1.095 343 F CA -0.086 57.853 58.000 -0.101 0.000 1.216 343 F CB 0.928 39.895 39.000 -0.054 0.000 1.125 343 F HN 0.241 nan 8.300 nan 0.000 0.549 344 M N 4.288 123.902 119.600 0.024 0.000 2.572 344 M HA 0.380 4.862 4.480 0.004 0.000 0.299 344 M C -0.617 175.811 176.300 0.212 0.000 1.205 344 M CA -0.633 54.588 55.300 -0.131 0.000 0.876 344 M CB 2.479 34.606 32.600 -0.787 0.000 1.728 344 M HN 0.643 nan 8.290 nan 0.000 0.458 345 H N -0.273 118.840 119.070 0.072 0.000 2.961 345 H HA 0.685 5.243 4.556 0.003 0.000 0.371 345 H C -3.296 171.682 175.328 -0.584 0.000 1.190 345 H CA -1.791 54.165 56.048 -0.154 0.000 1.138 345 H CB 1.867 31.600 29.762 -0.047 0.000 1.816 345 H HN 0.285 nan 8.280 nan 0.000 0.551 346 P HA 0.079 nan 4.420 nan 0.000 0.279 346 P C -0.514 176.555 177.300 -0.385 0.000 1.276 346 P CA -0.112 62.309 63.100 -1.131 0.000 0.801 346 P CB 0.799 31.786 31.700 -1.189 0.000 1.127 347 D N -2.484 117.746 120.400 -0.284 0.000 2.723 347 D HA -0.129 4.513 4.640 0.004 0.000 0.236 347 D C 0.742 177.014 176.300 -0.045 0.000 1.138 347 D CA 1.295 55.234 54.000 -0.102 0.000 0.676 347 D CB -1.995 38.775 40.800 -0.051 0.000 1.069 347 D HN 0.644 nan 8.370 nan 0.000 0.430 348 G N 0.440 109.187 108.800 -0.089 0.000 2.432 348 G HA2 0.362 4.324 3.960 0.004 0.000 0.239 348 G HA3 0.362 4.324 3.960 0.004 0.000 0.239 348 G C 0.486 175.379 174.900 -0.011 0.000 1.291 348 G CA 0.282 45.343 45.100 -0.064 0.000 0.863 348 G HN 0.446 nan 8.290 nan 0.000 0.560 349 K N 0.082 120.471 120.400 -0.018 0.000 2.680 349 K HA 0.432 4.754 4.320 0.004 0.000 0.295 349 K C -1.053 175.560 176.600 0.021 0.000 1.052 349 K CA -1.084 55.220 56.287 0.029 0.000 0.863 349 K CB 0.841 33.349 32.500 0.014 0.000 1.549 349 K HN 0.328 nan 8.250 nan 0.000 0.391 350 E N 0.244 120.487 120.200 0.070 0.000 2.585 350 E HA 0.216 4.568 4.350 0.004 0.000 0.252 350 E C 0.789 177.406 176.600 0.029 0.000 0.981 350 E CA 2.308 58.758 56.400 0.084 0.000 0.943 350 E CB -0.189 29.566 29.700 0.091 0.000 0.923 350 E HN 0.848 nan 8.360 nan 0.000 0.486 351 G N 2.968 111.802 108.800 0.057 0.000 2.179 351 G HA2 -0.271 3.691 3.960 0.004 0.000 0.220 351 G HA3 -0.271 3.691 3.960 0.004 0.000 0.220 351 G C 0.731 175.434 174.900 -0.329 0.000 0.990 351 G CA 0.537 45.612 45.100 -0.041 0.000 0.646 351 G HN 0.899 nan 8.290 nan 0.000 0.517 352 T N -1.548 112.729 114.554 -0.461 0.000 3.134 352 T HA 0.237 4.589 4.350 0.004 0.000 0.260 352 T C 1.741 176.073 174.700 -0.614 0.000 1.027 352 T CA 0.871 62.303 62.100 -1.114 0.000 0.913 352 T CB -0.502 67.654 68.868 -1.186 0.000 1.046 352 T HN 0.723 nan 8.240 nan 0.000 0.553 353 H N 1.049 119.889 119.070 -0.383 0.000 2.546 353 H HA 0.246 4.800 4.556 -0.003 0.000 0.277 353 H C 0.870 176.147 175.328 -0.085 0.000 1.004 353 H CA 0.369 56.247 56.048 -0.284 0.000 1.231 353 H CB -0.082 29.091 29.762 -0.981 0.000 1.382 353 H HN 0.405 nan 8.280 nan 0.000 0.580 354 K N 0.349 120.537 120.400 -0.353 0.000 2.455 354 K HA 0.159 4.481 4.320 0.004 0.000 0.206 354 K C -0.654 175.933 176.600 -0.022 0.000 1.027 354 K CA -0.534 55.589 56.287 -0.273 0.000 1.113 354 K CB 0.529 32.763 32.500 -0.443 0.000 0.850 354 K HN -0.069 nan 8.250 nan 0.000 0.503 355 F N 2.481 122.226 119.950 -0.342 0.000 2.518 355 F HA 0.139 4.666 4.527 0.001 0.000 0.359 355 F C -1.742 173.875 175.800 -0.304 0.000 1.118 355 F CA -2.891 54.859 58.000 -0.416 0.000 1.287 355 F CB -0.117 38.381 39.000 -0.837 0.000 1.132 355 F HN -0.076 nan 8.300 nan 0.000 0.587 356 P HA 0.088 nan 4.420 nan 0.000 0.268 356 P C -1.062 176.178 177.300 -0.099 0.000 1.208 356 P CA -0.247 62.764 63.100 -0.148 0.000 0.777 356 P CB 0.390 31.984 31.700 -0.176 0.000 0.875 357 A N 2.419 125.142 122.820 -0.162 0.000 2.491 357 A HA 0.378 4.700 4.320 0.004 0.000 0.261 357 A C 1.504 179.127 177.584 0.064 0.000 1.101 357 A CA 0.401 52.424 52.037 -0.023 0.000 0.772 357 A CB -0.498 18.409 19.000 -0.155 0.000 1.043 357 A HN 0.588 nan 8.150 nan 0.000 0.501 358 A N 2.771 125.700 122.820 0.182 0.000 1.929 358 A HA 0.144 4.467 4.320 0.004 0.000 0.216 358 A C 0.849 178.624 177.584 0.318 0.000 1.176 358 A CA 1.253 53.427 52.037 0.229 0.000 0.628 358 A CB -0.030 19.119 19.000 0.249 0.000 0.816 358 A HN 0.829 nan 8.150 nan 0.000 0.444 359 E N -1.696 118.734 120.200 0.384 0.000 2.408 359 E HA 0.578 4.931 4.350 0.004 0.000 0.275 359 E C -1.607 175.190 176.600 0.328 0.000 0.935 359 E CA -0.714 55.907 56.400 0.368 0.000 0.775 359 E CB 1.951 31.940 29.700 0.481 0.000 1.277 359 E HN 0.258 nan 8.360 nan 0.000 0.455 360 I N 1.576 122.340 120.570 0.322 0.000 2.336 360 I HA 0.312 4.485 4.170 0.004 0.000 0.292 360 I C -0.815 175.519 176.117 0.361 0.000 0.991 360 I CA -0.667 60.802 61.300 0.282 0.000 1.227 360 I CB 0.582 38.688 38.000 0.176 0.000 1.366 360 I HN 0.233 nan 8.210 nan 0.000 0.466 361 W N 5.561 126.833 121.300 -0.047 0.000 2.496 361 W HA 0.540 5.205 4.660 0.007 0.000 0.327 361 W C -0.543 175.858 176.519 -0.195 0.000 1.086 361 W CA -1.028 56.241 57.345 -0.126 0.000 1.222 361 W CB 1.096 30.471 29.460 -0.142 0.000 1.304 361 W HN 0.002 nan 8.180 nan 0.000 0.547 362 V N 5.727 125.614 119.914 -0.046 0.000 2.378 362 V HA 0.399 4.521 4.120 0.004 0.000 0.288 362 V C -0.008 175.957 176.094 -0.215 0.000 1.016 362 V CA -0.896 61.211 62.300 -0.322 0.000 0.840 362 V CB 0.903 32.506 31.823 -0.367 0.000 0.994 362 V HN 0.331 nan 8.190 nan 0.000 0.431 363 M N 3.355 122.833 119.600 -0.203 0.000 2.364 363 M HA 0.454 4.936 4.480 0.004 0.000 0.334 363 M C -0.441 175.797 176.300 -0.103 0.000 1.107 363 M CA -0.720 54.543 55.300 -0.062 0.000 0.988 363 M CB 1.528 34.192 32.600 0.106 0.000 1.673 363 M HN 0.562 nan 8.290 nan 0.000 0.441 364 D N 2.392 122.737 120.400 -0.092 0.000 2.336 364 D HA 0.117 4.759 4.640 0.004 0.000 0.249 364 D C 0.957 177.178 176.300 -0.131 0.000 1.213 364 D CA 0.132 54.068 54.000 -0.108 0.000 0.870 364 D CB 1.176 41.909 40.800 -0.113 0.000 1.076 364 D HN 0.762 nan 8.370 nan 0.000 0.483 365 T N 0.751 115.234 114.554 -0.117 0.000 3.035 365 T HA -0.056 4.296 4.350 0.004 0.000 0.268 365 T C 1.822 176.393 174.700 -0.214 0.000 1.109 365 T CA 1.367 63.380 62.100 -0.145 0.000 1.119 365 T CB 0.009 68.745 68.868 -0.220 0.000 0.900 365 T HN 0.376 nan 8.240 nan 0.000 0.503 366 K N 1.875 122.173 120.400 -0.169 0.000 2.067 366 K HA 0.060 4.382 4.320 0.004 0.000 0.203 366 K C 2.569 179.032 176.600 -0.229 0.000 1.048 366 K CA 1.667 57.858 56.287 -0.160 0.000 0.954 366 K CB -1.587 30.855 32.500 -0.097 0.000 0.737 366 K HN 0.690 nan 8.250 nan 0.000 0.444 367 T N -1.899 112.521 114.554 -0.223 0.000 3.067 367 T HA 0.079 4.432 4.350 0.004 0.000 0.261 367 T C 0.768 175.265 174.700 -0.338 0.000 1.110 367 T CA 0.890 62.853 62.100 -0.228 0.000 1.113 367 T CB -0.320 68.453 68.868 -0.159 0.000 0.917 367 T HN 0.551 nan 8.240 nan 0.000 0.499 368 K N 0.716 120.806 120.400 -0.516 0.000 3.129 368 K HA -0.127 4.196 4.320 0.004 0.000 0.273 368 K C -0.614 175.800 176.600 -0.310 0.000 1.123 368 K CA 0.451 56.218 56.287 -0.867 0.000 0.800 368 K CB -1.138 30.631 32.500 -1.217 0.000 1.238 368 K HN 0.483 nan 8.250 nan 0.000 0.492 369 Q N 0.481 120.180 119.800 -0.167 0.000 2.377 369 Q HA 0.327 4.669 4.340 0.004 0.000 0.271 369 Q C -0.397 175.569 176.000 -0.057 0.000 1.077 369 Q CA -0.817 54.938 55.803 -0.079 0.000 0.820 369 Q CB 1.969 30.643 28.738 -0.107 0.000 1.347 369 Q HN 0.216 nan 8.270 nan 0.000 0.444 370 R N 0.948 121.401 120.500 -0.079 0.000 2.401 370 R HA 0.162 4.505 4.340 0.004 0.000 0.299 370 R C 0.873 177.069 176.300 -0.172 0.000 1.064 370 R CA 0.127 56.139 56.100 -0.147 0.000 1.000 370 R CB 0.385 30.501 30.300 -0.306 0.000 0.973 370 R HN 0.535 nan 8.270 nan 0.000 0.438 371 V N 0.903 120.720 119.914 -0.163 0.000 3.661 371 V HA 0.522 4.644 4.120 0.004 0.000 0.271 371 V C 0.226 176.230 176.094 -0.151 0.000 1.315 371 V CA 0.623 62.835 62.300 -0.147 0.000 1.072 371 V CB 0.159 31.909 31.823 -0.123 0.000 0.830 371 V HN 0.696 nan 8.190 nan 0.000 0.443 372 A N 1.223 123.936 122.820 -0.179 0.000 2.608 372 A HA 0.872 5.194 4.320 0.004 0.000 0.292 372 A C -0.780 176.687 177.584 -0.195 0.000 1.066 372 A CA -0.808 51.135 52.037 -0.157 0.000 0.676 372 A CB 1.473 20.418 19.000 -0.092 0.000 1.277 372 A HN 0.667 nan 8.150 nan 0.000 0.413 373 R N 0.730 121.126 120.500 -0.174 0.000 2.564 373 R HA 0.800 5.142 4.340 0.004 0.000 0.284 373 R C -1.220 175.075 176.300 -0.009 0.000 1.031 373 R CA -0.523 55.496 56.100 -0.135 0.000 0.904 373 R CB 1.168 31.219 30.300 -0.415 0.000 1.199 373 R HN 1.237 nan 8.270 nan 0.000 0.443 374 I N -1.849 118.776 120.570 0.092 0.000 3.074 374 I HA 0.639 4.811 4.170 0.004 0.000 0.310 374 I C -2.821 173.397 176.117 0.168 0.000 1.153 374 I CA -3.361 58.006 61.300 0.111 0.000 0.993 374 I CB 2.607 40.668 38.000 0.103 0.000 1.237 374 I HN 0.341 nan 8.210 nan 0.000 0.443 375 P HA 0.126 nan 4.420 nan 0.000 0.266 375 P C 0.626 178.045 177.300 0.198 0.000 1.195 375 P CA 0.121 63.330 63.100 0.182 0.000 0.768 375 P CB 0.820 32.611 31.700 0.152 0.000 0.838 376 G N 2.853 111.766 108.800 0.188 0.000 2.623 376 G HA2 -0.131 3.831 3.960 0.004 0.000 0.214 376 G HA3 -0.131 3.831 3.960 0.004 0.000 0.214 376 G C 0.423 175.378 174.900 0.091 0.000 1.138 376 G CA -0.221 44.975 45.100 0.159 0.000 0.794 376 G HN 0.539 nan 8.290 nan 0.000 0.535 377 R N 0.111 120.664 120.500 0.089 0.000 3.627 377 R HA -0.161 4.181 4.340 0.004 0.000 0.281 377 R C -0.171 176.114 176.300 -0.024 0.000 1.140 377 R CA 0.573 56.703 56.100 0.049 0.000 0.761 377 R CB -1.989 28.366 30.300 0.092 0.000 1.181 377 R HN 0.367 nan 8.270 nan 0.000 0.472 378 D N -2.723 117.644 120.400 -0.056 0.000 2.811 378 D HA -0.208 4.434 4.640 0.004 0.000 0.231 378 D C 0.316 176.493 176.300 -0.205 0.000 1.157 378 D CA 1.680 55.609 54.000 -0.119 0.000 0.716 378 D CB -1.052 39.689 40.800 -0.099 0.000 1.077 378 D HN 0.683 nan 8.370 nan 0.000 0.428 379 A N -0.367 122.261 122.820 -0.320 0.000 2.386 379 A HA 0.529 4.851 4.320 0.004 0.000 0.248 379 A C 1.353 178.456 177.584 -0.802 0.000 1.082 379 A CA -0.123 51.600 52.037 -0.524 0.000 0.789 379 A CB 0.569 19.215 19.000 -0.590 0.000 1.025 379 A HN 0.256 nan 8.150 nan 0.000 0.490 380 L N 0.353 121.275 121.223 -0.500 0.000 2.730 380 L HA 0.205 4.547 4.340 0.004 0.000 0.236 380 L C 0.500 177.446 176.870 0.128 0.000 1.061 380 L CA 0.427 55.153 54.840 -0.190 0.000 0.898 380 L CB 0.458 42.531 42.059 0.022 0.000 1.270 380 L HN 0.617 nan 8.230 nan 0.000 0.500 381 S N 0.225 116.045 115.700 0.201 0.000 2.595 381 S HA 0.795 5.267 4.470 0.004 0.000 0.281 381 S C -0.680 174.187 174.600 0.445 0.000 1.117 381 S CA -0.632 57.796 58.200 0.380 0.000 0.873 381 S CB 2.509 65.798 63.200 0.149 0.000 1.108 381 S HN 0.167 nan 8.310 nan 0.000 0.477 382 M N 0.019 119.801 119.600 0.302 0.000 2.716 382 M HA 0.854 5.337 4.480 0.004 0.000 0.278 382 M C -1.022 175.333 176.300 0.092 0.000 1.281 382 M CA -0.557 54.848 55.300 0.175 0.000 0.814 382 M CB 2.064 34.668 32.600 0.008 0.000 1.719 382 M HN 0.507 nan 8.290 nan 0.000 0.457 383 T N 0.647 115.248 114.554 0.078 0.000 2.889 383 T HA 0.685 5.037 4.350 0.004 0.000 0.315 383 T C -1.909 172.880 174.700 0.147 0.000 1.291 383 T CA -0.642 61.523 62.100 0.108 0.000 1.028 383 T CB 1.630 70.575 68.868 0.129 0.000 1.235 383 T HN 0.604 nan 8.240 nan 0.000 0.491 384 I N 3.116 123.761 120.570 0.125 0.000 2.474 384 I HA 0.444 4.616 4.170 0.004 0.000 0.294 384 I C -0.094 176.030 176.117 0.012 0.000 1.005 384 I CA -0.733 60.598 61.300 0.051 0.000 1.113 384 I CB 1.834 39.825 38.000 -0.016 0.000 1.289 384 I HN 0.709 nan 8.210 nan 0.000 0.436 385 D N 5.351 125.622 120.400 -0.215 0.000 2.349 385 D HA 0.176 4.819 4.640 0.004 0.000 0.232 385 D C 0.502 176.662 176.300 -0.233 0.000 1.071 385 D CA -0.356 53.365 54.000 -0.465 0.000 0.832 385 D CB 1.753 41.786 40.800 -1.277 0.000 1.086 385 D HN 0.364 nan 8.370 nan 0.000 0.504 386 Q N 2.411 122.120 119.800 -0.152 0.000 2.245 386 Q HA -0.104 4.238 4.340 0.004 0.000 0.201 386 Q C 1.370 177.313 176.000 -0.096 0.000 0.955 386 Q CA 1.095 56.830 55.803 -0.114 0.000 0.870 386 Q CB 0.158 28.827 28.738 -0.116 0.000 0.945 386 Q HN 0.540 nan 8.270 nan 0.000 0.461 387 Q N -0.061 119.668 119.800 -0.117 0.000 2.269 387 Q HA 0.013 4.356 4.340 0.004 0.000 0.201 387 Q C 1.183 177.144 176.000 -0.066 0.000 0.946 387 Q CA 0.916 56.672 55.803 -0.078 0.000 0.877 387 Q CB 0.323 29.021 28.738 -0.067 0.000 0.963 387 Q HN 0.049 nan 8.270 nan 0.000 0.472 388 R N 0.077 120.505 120.500 -0.120 0.000 2.437 388 R HA 0.228 4.570 4.340 0.004 0.000 0.257 388 R C -0.701 175.565 176.300 -0.056 0.000 0.927 388 R CA -0.058 55.994 56.100 -0.080 0.000 1.078 388 R CB 0.409 30.645 30.300 -0.107 0.000 1.161 388 R HN 0.110 nan 8.270 nan 0.000 0.529 389 N N 0.921 119.600 118.700 -0.035 0.000 2.708 389 N HA -0.198 4.544 4.740 0.004 0.000 0.255 389 N C -1.113 174.369 175.510 -0.047 0.000 1.046 389 N CA 0.901 53.972 53.050 0.034 0.000 0.715 389 N CB -1.225 37.305 38.487 0.072 0.000 0.895 389 N HN 0.227 nan 8.380 nan 0.000 0.545 390 L N -0.202 120.957 121.223 -0.108 0.000 2.354 390 L HA 0.671 5.013 4.340 0.004 0.000 0.264 390 L C 0.183 177.034 176.870 -0.033 0.000 1.008 390 L CA -0.674 54.127 54.840 -0.066 0.000 0.819 390 L CB 2.310 44.306 42.059 -0.106 0.000 1.339 390 L HN 0.149 nan 8.230 nan 0.000 0.420 391 M N 2.939 122.566 119.600 0.044 0.000 2.326 391 M HA 0.565 5.047 4.480 0.004 0.000 0.306 391 M C -1.904 174.518 176.300 0.204 0.000 1.054 391 M CA -0.476 54.849 55.300 0.042 0.000 0.922 391 M CB 1.845 34.327 32.600 -0.196 0.000 1.632 391 M HN 0.459 nan 8.290 nan 0.000 0.436 392 L N 3.644 124.971 121.223 0.173 0.000 2.322 392 L HA 0.728 5.070 4.340 0.004 0.000 0.279 392 L C 0.152 177.126 176.870 0.173 0.000 1.036 392 L CA -0.686 54.223 54.840 0.115 0.000 0.807 392 L CB 1.895 43.894 42.059 -0.101 0.000 1.226 392 L HN 0.793 nan 8.230 nan 0.000 0.433 393 T N 0.398 115.094 114.554 0.237 0.000 2.916 393 T HA 0.779 5.131 4.350 0.004 0.000 0.292 393 T C -1.035 173.744 174.700 0.133 0.000 1.055 393 T CA -0.793 61.476 62.100 0.282 0.000 1.009 393 T CB 2.200 71.330 68.868 0.436 0.000 1.118 393 T HN 0.385 nan 8.240 nan 0.000 0.497 394 L N 1.968 123.242 121.223 0.085 0.000 2.505 394 L HA 0.592 4.934 4.340 0.004 0.000 0.266 394 L C -0.621 176.212 176.870 -0.061 0.000 0.954 394 L CA -0.346 54.493 54.840 -0.003 0.000 0.852 394 L CB 2.113 44.169 42.059 -0.005 0.000 1.282 394 L HN 0.884 nan 8.230 nan 0.000 0.403 395 D N 1.972 122.324 120.400 -0.079 0.000 2.363 395 D HA 0.407 5.049 4.640 0.004 0.000 0.214 395 D C 1.082 177.318 176.300 -0.107 0.000 1.093 395 D CA 0.551 54.486 54.000 -0.110 0.000 0.837 395 D CB 0.798 41.540 40.800 -0.097 0.000 0.948 395 D HN 0.945 nan 8.370 nan 0.000 0.507 396 G N -0.791 107.948 108.800 -0.102 0.000 2.391 396 G HA2 -0.164 3.798 3.960 0.004 0.000 0.204 396 G HA3 -0.164 3.798 3.960 0.004 0.000 0.204 396 G C 1.077 175.930 174.900 -0.079 0.000 1.012 396 G CA 0.051 45.085 45.100 -0.110 0.000 0.651 396 G HN 0.766 nan 8.290 nan 0.000 0.494 397 G N -0.312 108.449 108.800 -0.066 0.000 2.599 397 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 0.093 174.958 174.900 -0.058 0.000 1.148 397 G CA 0.575 45.647 45.100 -0.046 0.000 0.809 397 G HN 0.455 nan 8.290 nan 0.000 0.764 398 N N 0.469 119.127 118.700 -0.070 0.000 2.269 398 N HA 0.545 5.287 4.740 0.004 0.000 0.304 398 N C -1.332 174.126 175.510 -0.087 0.000 1.072 398 N CA -0.253 52.745 53.050 -0.086 0.000 0.802 398 N CB 3.029 41.474 38.487 -0.069 0.000 1.348 398 N HN -0.143 nan 8.380 nan 0.000 0.484 399 V N 2.274 122.118 119.914 -0.118 0.000 2.417 399 V HA 0.329 4.452 4.120 0.004 0.000 0.291 399 V C -0.175 175.869 176.094 -0.082 0.000 1.024 399 V CA -0.862 61.379 62.300 -0.099 0.000 0.861 399 V CB 1.212 32.944 31.823 -0.152 0.000 0.985 399 V HN 0.537 nan 8.190 nan 0.000 0.436 400 N N 3.462 122.142 118.700 -0.033 0.000 2.421 400 N HA 0.488 5.230 4.740 0.004 0.000 0.285 400 N C -0.847 174.609 175.510 -0.090 0.000 1.027 400 N CA -0.334 52.661 53.050 -0.092 0.000 0.918 400 N CB 2.503 40.967 38.487 -0.039 0.000 1.152 400 N HN 0.364 nan 8.380 nan 0.000 0.485 401 V N 3.250 123.052 119.914 -0.185 0.000 2.370 401 V HA 0.359 4.481 4.120 0.004 0.000 0.283 401 V C -0.873 175.108 176.094 -0.188 0.000 1.023 401 V CA -0.574 61.684 62.300 -0.070 0.000 0.857 401 V CB 0.011 31.857 31.823 0.037 0.000 0.985 401 V HN 0.502 nan 8.190 nan 0.000 0.443 402 Y N 1.757 122.083 120.300 0.043 0.000 2.393 402 Y HA 0.474 5.027 4.550 0.003 0.000 0.341 402 Y C 0.121 176.028 175.900 0.012 0.000 0.988 402 Y CA -1.031 57.087 58.100 0.030 0.000 1.078 402 Y CB 1.633 40.103 38.460 0.016 0.000 1.203 402 Y HN 0.646 nan 8.280 nan 0.000 0.453 403 D N 3.734 124.237 120.400 0.171 0.000 2.295 403 D HA 0.178 4.820 4.640 0.004 0.000 0.248 403 D C 0.145 176.486 176.300 0.067 0.000 1.154 403 D CA -0.204 53.851 54.000 0.092 0.000 0.857 403 D CB 0.607 41.452 40.800 0.075 0.000 1.117 403 D HN 0.589 nan 8.370 nan 0.000 0.468 404 I N 1.013 121.574 120.570 -0.015 0.000 3.762 404 I HA 0.195 4.367 4.170 0.004 0.000 0.333 404 I C 1.048 177.068 176.117 -0.162 0.000 1.566 404 I CA -0.462 60.790 61.300 -0.079 0.000 1.129 404 I CB 0.194 38.066 38.000 -0.214 0.000 1.218 404 I HN 0.200 nan 8.210 nan 0.000 0.456 405 S N -0.506 115.141 115.700 -0.088 0.000 2.474 405 S HA 0.075 4.548 4.470 0.004 0.000 0.235 405 S C 0.902 175.464 174.600 -0.063 0.000 0.997 405 S CA 0.388 58.540 58.200 -0.080 0.000 0.949 405 S CB -0.257 62.936 63.200 -0.012 0.000 0.766 405 S HN 0.576 nan 8.310 nan 0.000 0.517 406 Q N 0.420 120.195 119.800 -0.040 0.000 2.359 406 Q HA 0.436 4.778 4.340 0.004 0.000 0.275 406 Q C -2.231 173.757 176.000 -0.021 0.000 1.082 406 Q CA -2.366 53.422 55.803 -0.024 0.000 0.849 406 Q CB 0.962 29.697 28.738 -0.004 0.000 1.377 406 Q HN -0.011 nan 8.270 nan 0.000 0.452 407 P HA -0.170 nan 4.420 nan 0.000 0.216 407 P C -0.138 177.155 177.300 -0.013 0.000 1.153 407 P CA 1.311 64.391 63.100 -0.034 0.000 0.858 407 P CB 0.351 32.020 31.700 -0.051 0.000 0.789 408 E N 0.304 120.503 120.200 -0.001 0.000 2.152 408 E HA 0.169 4.522 4.350 0.004 0.000 0.285 408 E C -2.240 174.395 176.600 0.059 0.000 1.043 408 E CA -2.672 53.740 56.400 0.020 0.000 0.839 408 E CB 0.361 30.069 29.700 0.013 0.000 1.069 408 E HN 0.046 nan 8.360 nan 0.000 0.399 409 P HA 0.050 nan 4.420 nan 0.000 0.272 409 P C -1.356 176.061 177.300 0.195 0.000 1.223 409 P CA 0.055 63.231 63.100 0.126 0.000 0.784 409 P CB 0.545 32.265 31.700 0.033 0.000 0.923 410 K N 1.794 122.333 120.400 0.232 0.000 2.323 410 K HA 0.421 4.743 4.320 0.004 0.000 0.259 410 K C -0.746 175.972 176.600 0.198 0.000 0.947 410 K CA -0.994 55.407 56.287 0.190 0.000 0.819 410 K CB 1.329 33.890 32.500 0.102 0.000 1.109 410 K HN 0.268 nan 8.250 nan 0.000 0.429 411 L N 4.795 126.078 121.223 0.099 0.000 2.361 411 L HA 0.127 4.469 4.340 0.004 0.000 0.278 411 L C 0.258 177.046 176.870 -0.136 0.000 1.113 411 L CA 0.414 55.116 54.840 -0.230 0.000 0.849 411 L CB 0.220 42.147 42.059 -0.221 0.000 1.155 411 L HN 0.772 nan 8.230 nan 0.000 0.452 412 L N 4.837 125.965 121.223 -0.159 0.000 2.221 412 L HA 0.281 4.623 4.340 0.004 0.000 0.202 412 L C 0.781 177.612 176.870 -0.066 0.000 1.074 412 L CA 0.222 55.025 54.840 -0.061 0.000 0.795 412 L CB -0.235 41.823 42.059 -0.001 0.000 0.960 412 L HN 0.786 nan 8.230 nan 0.000 0.458 413 R N -1.666 118.770 120.500 -0.106 0.000 2.774 413 R HA 0.415 4.758 4.340 0.004 0.000 0.279 413 R C -1.547 174.685 176.300 -0.113 0.000 1.022 413 R CA -0.726 55.325 56.100 -0.082 0.000 0.855 413 R CB 1.147 31.424 30.300 -0.037 0.000 1.279 413 R HN -0.317 nan 8.270 nan 0.000 0.485 414 T N 1.698 116.199 114.554 -0.088 0.000 2.824 414 T HA 0.498 4.851 4.350 0.004 0.000 0.282 414 T C -0.240 174.411 174.700 -0.082 0.000 0.993 414 T CA -0.643 61.403 62.100 -0.091 0.000 0.967 414 T CB 1.042 69.863 68.868 -0.079 0.000 0.960 414 T HN 0.378 nan 8.240 nan 0.000 0.441 415 I N 3.586 124.089 120.570 -0.112 0.000 2.306 415 I HA 0.239 4.411 4.170 0.004 0.000 0.288 415 I C 0.364 176.386 176.117 -0.158 0.000 1.036 415 I CA -0.730 60.477 61.300 -0.154 0.000 1.221 415 I CB 0.691 38.530 38.000 -0.268 0.000 1.385 415 I HN 0.418 nan 8.210 nan 0.000 0.472 416 E N 4.888 125.026 120.200 -0.104 0.000 2.283 416 E HA 0.275 4.628 4.350 0.004 0.000 0.278 416 E C 0.918 177.473 176.600 -0.074 0.000 1.027 416 E CA -0.115 56.238 56.400 -0.079 0.000 0.843 416 E CB 1.454 31.125 29.700 -0.049 0.000 1.062 416 E HN 0.867 nan 8.360 nan 0.000 0.401 417 G N 2.259 111.023 108.800 -0.060 0.000 2.198 417 G HA2 -0.327 3.636 3.960 0.004 0.000 0.257 417 G HA3 -0.327 3.636 3.960 0.004 0.000 0.257 417 G C 0.916 175.816 174.900 0.001 0.000 1.042 417 G CA 0.444 45.528 45.100 -0.027 0.000 0.791 417 G HN 0.611 nan 8.290 nan 0.000 0.502 418 A N -1.343 121.433 122.820 -0.072 0.000 2.067 418 A HA 0.663 4.985 4.320 0.004 0.000 0.219 418 A C 1.521 179.270 177.584 0.276 0.000 1.158 418 A CA 2.148 54.151 52.037 -0.058 0.000 0.661 418 A CB 0.020 18.798 19.000 -0.369 0.000 0.801 418 A HN 2.397 nan 8.150 nan 0.000 0.452 419 A N -1.855 121.063 122.820 0.163 0.000 2.601 419 A HA 0.602 4.925 4.320 0.004 0.000 0.291 419 A C 0.098 177.735 177.584 0.088 0.000 1.075 419 A CA -0.106 52.045 52.037 0.189 0.000 0.671 419 A CB 0.245 19.294 19.000 0.082 0.000 1.277 419 A HN 0.088 nan 8.150 nan 0.000 0.417 420 E N -0.165 120.082 120.200 0.079 0.000 2.140 420 E HA 0.314 4.667 4.350 0.004 0.000 0.191 420 E C 0.531 177.131 176.600 -0.001 0.000 0.973 420 E CA 1.017 57.441 56.400 0.039 0.000 0.829 420 E CB 0.355 30.090 29.700 0.059 0.000 0.781 420 E HN 0.867 nan 8.360 nan 0.000 0.466 421 A N 1.275 124.084 122.820 -0.019 0.000 3.158 421 A HA 0.296 4.618 4.320 0.004 0.000 0.302 421 A C -0.802 176.722 177.584 -0.101 0.000 1.162 421 A CA -0.428 51.572 52.037 -0.061 0.000 0.824 421 A CB 1.043 20.027 19.000 -0.026 0.000 1.322 421 A HN -0.002 nan 8.150 nan 0.000 0.510 422 S N 1.097 116.730 115.700 -0.112 0.000 2.454 422 S HA 0.700 5.172 4.470 0.004 0.000 0.306 422 S C 0.216 174.712 174.600 -0.174 0.000 1.100 422 S CA -0.494 57.627 58.200 -0.131 0.000 1.087 422 S CB 0.723 63.873 63.200 -0.083 0.000 1.019 422 S HN 0.575 nan 8.310 nan 0.000 0.480 423 L N 3.783 124.873 121.223 -0.221 0.000 3.014 423 L HA 0.461 4.803 4.340 0.004 0.000 0.263 423 L C 0.336 177.116 176.870 -0.149 0.000 1.207 423 L CA 0.016 54.703 54.840 -0.255 0.000 1.017 423 L CB 0.294 42.063 42.059 -0.482 0.000 1.360 423 L HN 0.626 nan 8.230 nan 0.000 0.560 424 Q N 0.901 120.639 119.800 -0.102 0.000 2.281 424 Q HA 0.443 4.786 4.340 0.004 0.000 0.263 424 Q C -2.049 173.939 176.000 -0.020 0.000 0.989 424 Q CA -0.152 55.624 55.803 -0.043 0.000 0.852 424 Q CB 3.542 32.251 28.738 -0.049 0.000 1.337 424 Q HN -0.064 nan 8.270 nan 0.000 0.418 425 V N 3.557 123.471 119.914 -0.001 0.000 2.823 425 V HA 0.656 4.778 4.120 0.004 0.000 0.312 425 V C -1.654 174.439 176.094 -0.002 0.000 1.072 425 V CA -0.129 62.164 62.300 -0.013 0.000 0.937 425 V CB 2.394 34.179 31.823 -0.064 0.000 1.013 425 V HN 0.924 nan 8.190 nan 0.000 0.430 426 Q N 3.875 123.682 119.800 0.012 0.000 2.345 426 Q HA 0.488 4.831 4.340 0.004 0.000 0.275 426 Q C -1.727 174.319 176.000 0.076 0.000 1.063 426 Q CA -0.485 55.362 55.803 0.073 0.000 0.819 426 Q CB 2.968 31.781 28.738 0.124 0.000 1.356 426 Q HN 0.696 nan 8.270 nan 0.000 0.418 427 F N 0.603 120.628 119.950 0.125 0.000 2.418 427 F HA 0.141 4.671 4.527 0.004 0.000 0.341 427 F C 0.734 176.686 175.800 0.253 0.000 1.120 427 F CA -0.072 58.019 58.000 0.151 0.000 1.232 427 F CB 0.537 39.571 39.000 0.057 0.000 1.175 427 F HN 0.547 nan 8.300 nan 0.000 0.569 428 H N 4.170 123.533 119.070 0.487 0.000 2.929 428 H HA 0.132 4.691 4.556 0.005 0.000 0.317 428 H C -2.136 173.345 175.328 0.256 0.000 1.031 428 H CA -1.348 54.948 56.048 0.414 0.000 1.466 428 H CB 0.488 30.483 29.762 0.388 0.000 1.482 428 H HN 0.174 nan 8.280 nan 0.000 0.561 429 P HA -0.001 nan 4.420 nan 0.000 0.271 429 P C -0.987 176.439 177.300 0.209 0.000 1.216 429 P CA -0.087 63.089 63.100 0.125 0.000 0.771 429 P CB 1.133 32.837 31.700 0.007 0.000 0.864 430 V N 3.172 123.159 119.914 0.122 0.000 2.448 430 V HA 0.569 4.691 4.120 0.004 0.000 0.295 430 V C 1.094 177.215 176.094 0.045 0.000 1.025 430 V CA 0.596 62.951 62.300 0.091 0.000 0.859 430 V CB 0.621 32.485 31.823 0.068 0.000 0.988 430 V HN 1.063 nan 8.190 nan 0.000 0.431 431 G N 4.123 112.949 108.800 0.043 0.000 2.596 431 G HA2 0.144 4.106 3.960 0.004 0.000 0.295 431 G HA3 0.144 4.106 3.960 0.004 0.000 0.295 431 G C 1.041 175.952 174.900 0.018 0.000 1.240 431 G CA 0.567 45.682 45.100 0.025 0.000 0.985 431 G HN 2.359 nan 8.290 nan 0.000 0.555 432 G N -3.051 105.754 108.800 0.009 0.000 2.176 432 G HA2 0.005 3.967 3.960 0.004 0.000 0.232 432 G HA3 0.005 3.967 3.960 0.004 0.000 0.232 432 G C 0.845 175.752 174.900 0.011 0.000 0.986 432 G CA 1.454 46.558 45.100 0.006 0.000 0.643 432 G HN 1.933 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