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 2ok4_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 0.828 121.033 120.200 0.008 0.000 2.263 74 E HA 0.572 4.921 4.350 -0.001 0.000 0.264 74 E C -1.312 175.297 176.600 0.015 0.000 0.923 74 E CA -0.894 55.512 56.400 0.011 0.000 0.802 74 E CB 3.230 32.934 29.700 0.008 0.000 1.228 74 E HN -0.124 nan 8.360 nan 0.000 0.417 75 V N 2.140 122.066 119.914 0.020 0.000 2.686 75 V HA 0.182 4.301 4.120 -0.001 0.000 0.306 75 V C -0.983 175.133 176.094 0.037 0.000 1.065 75 V CA -0.885 61.431 62.300 0.026 0.000 0.894 75 V CB 1.836 33.675 31.823 0.026 0.000 1.004 75 V HN 0.498 nan 8.190 nan 0.000 0.424 76 L N 5.574 126.819 121.223 0.038 0.000 2.360 76 L HA 0.674 5.014 4.340 -0.001 0.000 0.276 76 L C 0.445 177.359 176.870 0.073 0.000 1.121 76 L CA 0.944 55.815 54.840 0.052 0.000 0.845 76 L CB 1.026 43.111 42.059 0.042 0.000 1.143 76 L HN 0.949 nan 8.230 nan 0.000 0.452 77 T N 1.905 116.535 114.554 0.127 0.000 2.907 77 T HA 0.901 5.251 4.350 -0.001 0.000 0.292 77 T C 0.054 174.870 174.700 0.194 0.000 1.043 77 T CA -0.262 61.928 62.100 0.150 0.000 1.003 77 T CB 1.594 70.582 68.868 0.199 0.000 1.084 77 T HN 0.792 nan 8.240 nan 0.000 0.483 78 G N -1.017 107.801 108.800 0.030 0.000 2.938 78 G HA2 0.614 4.573 3.960 -0.001 0.000 0.258 78 G HA3 0.614 4.573 3.960 -0.001 0.000 0.258 78 G C 0.791 175.504 174.900 -0.311 0.000 1.356 78 G CA -0.589 44.506 45.100 -0.009 0.000 1.052 78 G HN 1.969 nan 8.290 nan 0.000 0.550 79 G N -1.607 107.085 108.800 -0.179 0.000 2.141 79 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.242 79 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.242 79 G C 0.291 175.057 174.900 -0.223 0.000 0.982 79 G CA 0.422 45.403 45.100 -0.198 0.000 0.662 79 G HN 0.796 nan 8.290 nan 0.000 0.527 80 H N 0.544 119.632 119.070 0.031 0.000 2.505 80 H HA 0.568 5.123 4.556 -0.001 0.000 0.351 80 H C 0.504 175.849 175.328 0.029 0.000 1.151 80 H CA 0.380 56.443 56.048 0.025 0.000 1.339 80 H CB 1.462 31.235 29.762 0.020 0.000 1.483 80 H HN 0.220 nan 8.280 nan 0.000 0.558 81 S N 0.691 116.481 115.700 0.150 0.000 2.652 81 S HA 0.148 4.618 4.470 -0.001 0.000 0.270 81 S C 0.368 175.008 174.600 0.067 0.000 1.243 81 S CA -0.909 57.345 58.200 0.091 0.000 0.999 81 S CB 1.259 64.496 63.200 0.062 0.000 0.973 81 S HN 0.302 nan 8.310 nan 0.000 0.544 82 V N 3.029 122.967 119.914 0.040 0.000 2.720 82 V HA -0.037 4.083 4.120 -0.001 0.000 0.307 82 V C 1.690 177.773 176.094 -0.019 0.000 1.071 82 V CA 0.748 63.047 62.300 -0.002 0.000 1.199 82 V CB 0.682 32.495 31.823 -0.016 0.000 0.900 82 V HN 1.143 nan 8.190 nan 0.000 0.494 83 S N 3.374 119.052 115.700 -0.038 0.000 2.428 83 S HA 0.110 4.580 4.470 -0.001 0.000 0.230 83 S C 0.823 175.395 174.600 -0.047 0.000 1.014 83 S CA 0.468 58.644 58.200 -0.040 0.000 0.957 83 S CB 0.011 63.181 63.200 -0.049 0.000 0.784 83 S HN 1.117 nan 8.310 nan 0.000 0.499 84 A N 2.713 125.496 122.820 -0.063 0.000 2.320 84 A HA 0.769 5.089 4.320 -0.001 0.000 0.334 84 A C -2.577 174.964 177.584 -0.073 0.000 1.147 84 A CA -2.270 49.725 52.037 -0.070 0.000 0.820 84 A CB 0.632 19.579 19.000 -0.087 0.000 1.218 84 A HN 0.333 nan 8.150 nan 0.000 0.482 85 P HA 0.122 nan 4.420 nan 0.000 0.274 85 P C 0.183 177.419 177.300 -0.106 0.000 1.246 85 P CA -0.095 62.962 63.100 -0.072 0.000 0.795 85 P CB 0.643 32.312 31.700 -0.051 0.000 1.006 86 Q N 0.602 120.304 119.800 -0.164 0.000 2.112 86 Q HA -0.213 4.126 4.340 -0.001 0.000 0.206 86 Q C 1.802 177.712 176.000 -0.151 0.000 0.987 86 Q CA 1.709 57.299 55.803 -0.354 0.000 0.858 86 Q CB -0.181 28.231 28.738 -0.543 0.000 0.905 86 Q HN 0.614 nan 8.270 nan 0.000 0.420 87 E N 0.368 120.553 120.200 -0.025 0.000 2.401 87 E HA -0.169 4.180 4.350 -0.001 0.000 0.199 87 E C 0.684 177.395 176.600 0.184 0.000 1.023 87 E CA 0.905 57.365 56.400 0.100 0.000 0.859 87 E CB -0.151 29.594 29.700 0.075 0.000 0.780 87 E HN 0.305 nan 8.360 nan 0.000 0.523 88 N N 0.528 119.261 118.700 0.055 0.000 2.353 88 N HA 0.063 4.802 4.740 -0.001 0.000 0.185 88 N C -0.051 175.514 175.510 0.093 0.000 1.098 88 N CA 0.121 53.142 53.050 -0.050 0.000 0.872 88 N CB 0.308 38.699 38.487 -0.160 0.000 0.970 88 N HN 0.140 nan 8.380 nan 0.000 0.467 89 R N 0.718 121.300 120.500 0.136 0.000 2.404 89 R HA 0.516 4.856 4.340 -0.001 0.000 0.291 89 R C 0.090 176.416 176.300 0.044 0.000 1.025 89 R CA -0.471 55.635 56.100 0.010 0.000 0.991 89 R CB 1.471 31.703 30.300 -0.112 0.000 1.053 89 R HN 0.120 nan 8.270 nan 0.000 0.479 90 I N -1.615 118.847 120.570 -0.180 0.000 3.002 90 I HA 0.513 4.683 4.170 -0.001 0.000 0.310 90 I C -1.340 174.473 176.117 -0.507 0.000 1.087 90 I CA -1.320 59.825 61.300 -0.259 0.000 1.017 90 I CB 1.998 39.858 38.000 -0.234 0.000 1.226 90 I HN 0.436 nan 8.210 nan 0.000 0.443 91 Y N 2.958 123.267 120.300 0.015 0.000 2.338 91 Y HA 0.584 5.134 4.550 -0.001 0.000 0.328 91 Y C -0.512 175.395 175.900 0.011 0.000 0.965 91 Y CA -0.950 57.166 58.100 0.026 0.000 1.208 91 Y CB 2.095 40.559 38.460 0.007 0.000 1.132 91 Y HN 0.266 nan 8.280 nan 0.000 0.469 92 V N 5.210 125.218 119.914 0.157 0.000 2.350 92 V HA 0.233 4.352 4.120 -0.001 0.000 0.276 92 V C -0.048 176.065 176.094 0.032 0.000 1.028 92 V CA -0.716 61.640 62.300 0.093 0.000 0.860 92 V CB 1.133 33.042 31.823 0.143 0.000 0.990 92 V HN 0.712 nan 8.190 nan 0.000 0.453 93 M N 4.886 124.473 119.600 -0.022 0.000 2.201 93 M HA 0.340 4.820 4.480 -0.001 0.000 0.345 93 M C -0.383 175.834 176.300 -0.139 0.000 1.352 93 M CA -0.106 55.141 55.300 -0.088 0.000 1.218 93 M CB 0.137 32.680 32.600 -0.095 0.000 1.512 93 M HN 0.572 nan 8.290 nan 0.000 0.447 94 D N 2.475 122.754 120.400 -0.202 0.000 2.380 94 D HA 0.257 4.896 4.640 -0.001 0.000 0.230 94 D C 0.233 176.437 176.300 -0.159 0.000 1.154 94 D CA 0.138 54.021 54.000 -0.196 0.000 0.859 94 D CB 0.975 41.584 40.800 -0.320 0.000 1.045 94 D HN 0.707 nan 8.370 nan 0.000 0.495 95 S N 1.636 117.259 115.700 -0.128 0.000 2.423 95 S HA -0.087 4.382 4.470 -0.001 0.000 0.231 95 S C 0.980 175.549 174.600 -0.053 0.000 1.014 95 S CA 0.187 58.323 58.200 -0.106 0.000 0.965 95 S CB -0.094 63.058 63.200 -0.080 0.000 0.785 95 S HN 0.610 nan 8.310 nan 0.000 0.495 96 V N 1.955 121.858 119.914 -0.019 0.000 5.726 96 V HA -0.252 3.867 4.120 -0.001 0.000 0.260 96 V C 0.867 176.984 176.094 0.039 0.000 0.657 96 V CA 0.718 63.035 62.300 0.029 0.000 0.584 96 V CB -2.467 29.380 31.823 0.040 0.000 0.241 96 V HN 0.528 nan 8.190 nan 0.000 0.652 97 F N 0.667 120.557 119.950 -0.099 0.000 2.154 97 F HA -0.218 4.309 4.527 -0.001 0.000 0.301 97 F C 2.104 177.831 175.800 -0.121 0.000 1.087 97 F CA 2.502 60.436 58.000 -0.110 0.000 1.274 97 F CB 0.056 38.989 39.000 -0.111 0.000 1.009 97 F HN 0.339 nan 8.300 nan 0.000 0.485 98 M N -1.040 118.515 119.600 -0.074 0.000 2.358 98 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 98 M C 0.138 175.989 176.300 -0.748 0.000 1.064 98 M CA 1.519 56.615 55.300 -0.339 0.000 1.093 98 M CB -0.920 31.517 32.600 -0.271 0.000 1.401 98 M HN 0.139 nan 8.290 nan 0.000 0.440 99 H N -0.595 118.441 119.070 -0.057 0.000 2.597 99 H HA 0.180 4.736 4.556 -0.001 0.000 0.225 99 H C 0.617 175.918 175.328 -0.046 0.000 1.422 99 H CA -0.395 55.627 56.048 -0.042 0.000 1.335 99 H CB 0.249 30.004 29.762 -0.011 0.000 1.783 99 H HN 0.091 nan 8.280 nan 0.000 0.513 100 L N 2.013 123.206 121.223 -0.050 0.000 2.456 100 L HA -0.078 4.262 4.340 -0.001 0.000 0.224 100 L C 2.215 179.087 176.870 0.004 0.000 1.148 100 L CA 1.698 56.471 54.840 -0.113 0.000 0.825 100 L CB -0.301 41.577 42.059 -0.302 0.000 0.937 100 L HN 0.421 nan 8.230 nan 0.000 0.450 101 T N -4.312 110.348 114.554 0.177 0.000 3.160 101 T HA -0.065 4.284 4.350 -0.001 0.000 0.257 101 T C 1.182 175.948 174.700 0.111 0.000 1.147 101 T CA 0.652 62.887 62.100 0.225 0.000 1.064 101 T CB -0.273 68.713 68.868 0.196 0.000 0.949 101 T HN 0.483 nan 8.240 nan 0.000 0.526 102 E N 1.938 122.182 120.200 0.074 0.000 3.167 102 E HA 0.226 4.575 4.350 -0.001 0.000 0.210 102 E C -0.103 176.506 176.600 0.015 0.000 1.004 102 E CA -0.374 56.056 56.400 0.050 0.000 1.256 102 E CB 0.473 30.207 29.700 0.056 0.000 1.193 102 E HN 0.631 nan 8.360 nan 0.000 0.448 103 S N 1.230 116.911 115.700 -0.031 0.000 2.576 103 S HA 0.280 4.749 4.470 -0.001 0.000 0.272 103 S C 0.216 174.767 174.600 -0.082 0.000 1.352 103 S CA -0.473 57.680 58.200 -0.080 0.000 1.021 103 S CB 1.129 64.248 63.200 -0.134 0.000 0.887 103 S HN 0.397 nan 8.310 nan 0.000 0.542 104 R N -0.473 119.947 120.500 -0.134 0.000 2.712 104 R HA 0.460 4.800 4.340 -0.001 0.000 0.272 104 R C -2.264 173.909 176.300 -0.211 0.000 1.032 104 R CA -0.890 55.126 56.100 -0.140 0.000 0.874 104 R CB 0.459 30.723 30.300 -0.060 0.000 1.256 104 R HN 0.492 nan 8.270 nan 0.000 0.468 105 V N 2.605 122.431 119.914 -0.145 0.000 2.383 105 V HA 0.335 4.454 4.120 -0.001 0.000 0.275 105 V C -0.265 175.850 176.094 0.034 0.000 1.036 105 V CA -0.668 61.585 62.300 -0.079 0.000 0.889 105 V CB 0.862 32.667 31.823 -0.031 0.000 0.985 105 V HN 0.559 nan 8.190 nan 0.000 0.459 106 H N 3.143 122.271 119.070 0.097 0.000 2.517 106 H HA 0.488 5.044 4.556 -0.001 0.000 0.317 106 H C -0.350 174.950 175.328 -0.048 0.000 1.080 106 H CA -0.673 55.424 56.048 0.081 0.000 1.301 106 H CB 1.747 31.712 29.762 0.338 0.000 1.425 106 H HN 0.396 nan 8.280 nan 0.000 0.471 107 V N 5.587 125.353 119.914 -0.246 0.000 2.370 107 V HA 0.216 4.335 4.120 -0.001 0.000 0.279 107 V C -0.448 175.313 176.094 -0.555 0.000 1.029 107 V CA -0.551 61.527 62.300 -0.371 0.000 0.870 107 V CB 0.068 31.689 31.823 -0.336 0.000 0.984 107 V HN 0.609 nan 8.190 nan 0.000 0.451 108 Y N 1.524 121.650 120.300 -0.290 0.000 2.524 108 Y HA 0.441 4.990 4.550 -0.001 0.000 0.344 108 Y C 0.176 175.986 175.900 -0.151 0.000 1.012 108 Y CA -0.869 57.124 58.100 -0.178 0.000 1.068 108 Y CB 1.834 40.252 38.460 -0.070 0.000 1.249 108 Y HN 0.549 nan 8.280 nan 0.000 0.468 109 D N 1.591 122.033 120.400 0.069 0.000 2.347 109 D HA 0.006 4.646 4.640 -0.001 0.000 0.235 109 D C 0.281 176.599 176.300 0.029 0.000 1.149 109 D CA -0.219 53.775 54.000 -0.009 0.000 0.850 109 D CB 0.654 41.416 40.800 -0.064 0.000 1.061 109 D HN 0.618 nan 8.370 nan 0.000 0.487 110 Y N 1.815 122.131 120.300 0.027 0.000 2.509 110 Y HA -0.042 4.508 4.550 -0.001 0.000 0.293 110 Y C 1.951 177.868 175.900 0.028 0.000 1.133 110 Y CA 1.176 59.285 58.100 0.015 0.000 1.283 110 Y CB -0.670 37.803 38.460 0.021 0.000 1.001 110 Y HN 0.287 nan 8.280 nan 0.000 0.555 111 T N -1.539 112.713 114.554 -0.505 0.000 3.023 111 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 111 T C 1.019 175.649 174.700 -0.117 0.000 1.093 111 T CA 1.121 63.016 62.100 -0.341 0.000 1.129 111 T CB -0.452 68.175 68.868 -0.402 0.000 0.899 111 T HN 0.625 nan 8.240 nan 0.000 0.491 112 N N -0.439 118.215 118.700 -0.077 0.000 2.036 112 N HA 0.228 4.967 4.740 -0.001 0.000 0.228 112 N C 1.295 176.815 175.510 0.017 0.000 1.368 112 N CA 0.351 53.384 53.050 -0.027 0.000 0.846 112 N CB -0.079 38.387 38.487 -0.035 0.000 1.145 112 N HN 0.512 nan 8.380 nan 0.000 0.502 113 G N 0.907 109.736 108.800 0.048 0.000 2.155 113 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.257 113 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.257 113 G C -0.168 174.880 174.900 0.246 0.000 0.983 113 G CA 0.572 45.737 45.100 0.109 0.000 0.676 113 G HN 0.677 nan 8.290 nan 0.000 0.528 114 K N -0.100 120.401 120.400 0.167 0.000 2.368 114 K HA 0.454 4.774 4.320 -0.001 0.000 0.282 114 K C 0.058 176.710 176.600 0.087 0.000 1.035 114 K CA -0.862 55.502 56.287 0.128 0.000 0.973 114 K CB 0.105 32.622 32.500 0.028 0.000 0.957 114 K HN 0.087 nan 8.250 nan 0.000 0.474 115 F N 5.875 125.708 119.950 -0.195 0.000 2.467 115 F HA 0.109 4.636 4.527 -0.000 0.000 0.362 115 F C 0.320 175.917 175.800 -0.338 0.000 1.090 115 F CA 0.006 57.653 58.000 -0.589 0.000 1.202 115 F CB 0.446 39.141 39.000 -0.509 0.000 1.113 115 F HN 0.531 nan 8.300 nan 0.000 0.541 116 L N 5.010 125.733 121.223 -0.833 0.000 2.575 116 L HA 0.484 4.824 4.340 -0.001 0.000 0.228 116 L C 0.992 177.558 176.870 -0.506 0.000 1.075 116 L CA 0.376 54.927 54.840 -0.483 0.000 0.867 116 L CB -0.192 41.660 42.059 -0.345 0.000 1.097 116 L HN 0.857 nan 8.230 nan 0.000 0.485 117 G N 0.458 108.685 108.800 -0.955 0.000 2.343 117 G HA2 0.381 4.341 3.960 -0.001 0.000 0.289 117 G HA3 0.381 4.341 3.960 -0.001 0.000 0.289 117 G C -1.557 173.046 174.900 -0.495 0.000 1.295 117 G CA -0.348 44.449 45.100 -0.506 0.000 0.869 117 G HN -0.042 nan 8.290 nan 0.000 0.522 118 M N -1.810 117.732 119.600 -0.097 0.000 2.682 118 M HA 0.785 5.264 4.480 -0.001 0.000 0.272 118 M C -1.697 174.593 176.300 -0.018 0.000 1.232 118 M CA -1.110 54.211 55.300 0.034 0.000 0.849 118 M CB 2.189 34.960 32.600 0.284 0.000 1.695 118 M HN 0.667 nan 8.290 nan 0.000 0.481 119 V N 1.927 121.772 119.914 -0.116 0.000 2.443 119 V HA 0.575 4.694 4.120 -0.001 0.000 0.293 119 V C -2.345 173.576 176.094 -0.288 0.000 1.021 119 V CA -1.337 60.716 62.300 -0.411 0.000 0.848 119 V CB 1.912 33.296 31.823 -0.732 0.000 0.998 119 V HN 0.711 nan 8.190 nan 0.000 0.424 120 P HA 0.224 nan 4.420 nan 0.000 0.276 120 P C 0.197 177.470 177.300 -0.045 0.000 1.230 120 P CA 0.059 63.140 63.100 -0.032 0.000 0.776 120 P CB 1.085 32.845 31.700 0.101 0.000 0.888 121 T N -0.869 113.659 114.554 -0.044 0.000 3.460 121 T HA 0.534 4.884 4.350 -0.001 0.000 0.304 121 T C 0.723 175.368 174.700 -0.091 0.000 0.991 121 T CA 0.292 62.356 62.100 -0.061 0.000 0.975 121 T CB -0.454 68.352 68.868 -0.103 0.000 1.196 121 T HN 0.594 nan 8.240 nan 0.000 0.490 122 A N 1.908 124.696 122.820 -0.053 0.000 5.483 122 A HA -0.176 4.143 4.320 -0.001 0.000 0.309 122 A C -0.015 177.556 177.584 -0.021 0.000 1.898 122 A CA 0.892 52.886 52.037 -0.072 0.000 0.716 122 A CB -1.747 17.045 19.000 -0.345 0.000 1.309 122 A HN 1.161 nan 8.150 nan 0.000 0.380 123 F N 2.390 122.243 119.950 -0.161 0.000 2.444 123 F HA 0.492 5.018 4.527 -0.001 0.000 0.360 123 F C 0.952 176.716 175.800 -0.061 0.000 1.106 123 F CA 0.496 58.447 58.000 -0.082 0.000 1.170 123 F CB -0.136 38.836 39.000 -0.047 0.000 1.113 123 F HN 0.980 nan 8.300 nan 0.000 0.521 124 N N 3.663 121.985 118.700 -0.631 0.000 2.696 124 N HA -0.182 4.558 4.740 -0.001 0.000 0.256 124 N C -0.127 175.281 175.510 -0.170 0.000 1.031 124 N CA 0.736 53.489 53.050 -0.495 0.000 0.730 124 N CB -0.967 37.084 38.487 -0.728 0.000 0.894 124 N HN 1.002 nan 8.380 nan 0.000 0.544 125 G N 0.669 109.378 108.800 -0.151 0.000 2.491 125 G HA2 0.238 4.197 3.960 -0.001 0.000 0.238 125 G HA3 0.238 4.197 3.960 -0.001 0.000 0.238 125 G C -0.372 174.480 174.900 -0.080 0.000 1.277 125 G CA -0.208 44.839 45.100 -0.089 0.000 0.851 125 G HN 0.605 nan 8.290 nan 0.000 0.573 126 H N -0.825 118.115 119.070 -0.216 0.000 2.670 126 H HA 0.638 5.194 4.556 -0.001 0.000 0.361 126 H C -0.863 174.416 175.328 -0.083 0.000 1.169 126 H CA -0.663 55.282 56.048 -0.172 0.000 1.198 126 H CB 2.584 32.175 29.762 -0.286 0.000 1.700 126 H HN 0.405 nan 8.280 nan 0.000 0.542 127 V N 1.773 121.837 119.914 0.251 0.000 3.012 127 V HA 0.314 4.434 4.120 -0.001 0.000 0.307 127 V C -1.573 174.718 176.094 0.330 0.000 1.166 127 V CA -0.419 62.052 62.300 0.285 0.000 0.974 127 V CB 2.427 34.281 31.823 0.052 0.000 1.040 127 V HN 0.995 nan 8.190 nan 0.000 0.428 128 Q N 3.661 123.593 119.800 0.219 0.000 2.534 128 Q HA 0.785 5.125 4.340 -0.001 0.000 0.290 128 Q C -2.148 173.736 176.000 -0.193 0.000 0.991 128 Q CA -0.928 54.866 55.803 -0.014 0.000 0.783 128 Q CB 2.376 31.054 28.738 -0.100 0.000 1.470 128 Q HN 0.493 nan 8.270 nan 0.000 0.406 129 V N 1.680 121.416 119.914 -0.296 0.000 2.532 129 V HA 0.406 4.526 4.120 -0.001 0.000 0.295 129 V C 0.249 176.080 176.094 -0.437 0.000 1.041 129 V CA -0.490 61.533 62.300 -0.462 0.000 0.926 129 V CB 1.455 32.961 31.823 -0.528 0.000 0.992 129 V HN 0.914 nan 8.190 nan 0.000 0.457 130 S N 3.163 118.475 115.700 -0.648 0.000 2.558 130 S HA 0.027 4.496 4.470 -0.001 0.000 0.288 130 S C 0.972 175.449 174.600 -0.206 0.000 1.318 130 S CA -0.254 57.666 58.200 -0.466 0.000 1.056 130 S CB 0.216 63.122 63.200 -0.489 0.000 0.853 130 S HN 0.697 nan 8.310 nan 0.000 0.505 131 N N 2.307 120.958 118.700 -0.082 0.000 2.205 131 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 131 N C 1.128 176.617 175.510 -0.035 0.000 1.015 131 N CA 1.636 54.660 53.050 -0.044 0.000 0.862 131 N CB -0.581 37.904 38.487 -0.005 0.000 0.986 131 N HN 0.948 nan 8.380 nan 0.000 0.429 132 D N -1.010 119.370 120.400 -0.032 0.000 2.363 132 D HA 0.071 4.711 4.640 -0.001 0.000 0.226 132 D C 1.185 177.490 176.300 0.008 0.000 1.020 132 D CA 0.712 54.709 54.000 -0.006 0.000 0.892 132 D CB -0.537 40.264 40.800 0.000 0.000 0.900 132 D HN 0.226 nan 8.370 nan 0.000 0.531 133 G N 0.576 109.355 108.800 -0.035 0.000 2.162 133 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.260 133 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.260 133 G C 1.071 176.043 174.900 0.120 0.000 0.976 133 G CA 0.631 45.752 45.100 0.036 0.000 0.655 133 G HN 0.479 nan 8.290 nan 0.000 0.533 134 K N -0.829 119.580 120.400 0.015 0.000 2.284 134 K HA 0.123 4.442 4.320 -0.001 0.000 0.198 134 K C 0.797 177.400 176.600 0.004 0.000 1.048 134 K CA 0.635 56.944 56.287 0.037 0.000 0.987 134 K CB 0.148 32.658 32.500 0.016 0.000 0.800 134 K HN 0.182 nan 8.250 nan 0.000 0.486 135 K N 0.849 121.179 120.400 -0.116 0.000 2.435 135 K HA 0.432 4.752 4.320 -0.001 0.000 0.251 135 K C -0.581 175.818 176.600 -0.334 0.000 0.954 135 K CA -0.600 55.593 56.287 -0.157 0.000 0.820 135 K CB 2.220 34.630 32.500 -0.149 0.000 1.292 135 K HN -0.087 nan 8.250 nan 0.000 0.436 136 I N 2.102 122.571 120.570 -0.169 0.000 2.377 136 I HA 0.316 4.485 4.170 -0.001 0.000 0.293 136 I C -0.556 175.562 176.117 0.002 0.000 0.987 136 I CA -0.832 60.337 61.300 -0.218 0.000 1.185 136 I CB 0.767 38.678 38.000 -0.149 0.000 1.341 136 I HN 0.364 nan 8.210 nan 0.000 0.455 137 Y N 3.946 124.294 120.300 0.080 0.000 2.330 137 Y HA 0.452 5.001 4.550 -0.001 0.000 0.336 137 Y C 0.732 176.837 175.900 0.343 0.000 1.036 137 Y CA -0.934 57.301 58.100 0.226 0.000 1.125 137 Y CB 1.914 40.461 38.460 0.145 0.000 1.194 137 Y HN 0.511 nan 8.280 nan 0.000 0.469 138 T N 1.315 116.170 114.554 0.501 0.000 2.932 138 T HA 0.687 5.037 4.350 -0.001 0.000 0.289 138 T C -0.747 174.014 174.700 0.103 0.000 1.039 138 T CA -1.022 61.239 62.100 0.270 0.000 1.024 138 T CB 2.192 71.129 68.868 0.114 0.000 1.090 138 T HN 0.700 nan 8.240 nan 0.000 0.496 139 M N 1.958 121.393 119.600 -0.275 0.000 2.327 139 M HA 0.610 5.090 4.480 -0.001 0.000 0.298 139 M C -1.199 174.975 176.300 -0.210 0.000 1.065 139 M CA -0.150 54.919 55.300 -0.385 0.000 0.916 139 M CB 2.012 33.989 32.600 -1.037 0.000 1.630 139 M HN 1.043 nan 8.290 nan 0.000 0.442 140 T N 1.508 115.990 114.554 -0.119 0.000 2.711 140 T HA 0.612 4.962 4.350 -0.001 0.000 0.302 140 T C -1.584 173.041 174.700 -0.124 0.000 1.373 140 T CA -0.324 61.698 62.100 -0.131 0.000 1.000 140 T CB 2.158 70.904 68.868 -0.204 0.000 1.483 140 T HN 0.700 nan 8.240 nan 0.000 0.499 141 T N 2.139 116.608 114.554 -0.143 0.000 2.848 141 T HA 0.695 5.045 4.350 -0.001 0.000 0.285 141 T C -1.577 172.972 174.700 -0.252 0.000 0.995 141 T CA -0.247 61.787 62.100 -0.111 0.000 0.970 141 T CB 0.577 69.469 68.868 0.041 0.000 0.976 141 T HN 0.436 nan 8.240 nan 0.000 0.441 142 Y N 1.435 121.688 120.300 -0.078 0.000 2.549 142 Y HA 0.544 5.093 4.550 -0.001 0.000 0.339 142 Y C 0.871 176.612 175.900 -0.265 0.000 1.053 142 Y CA -1.017 57.043 58.100 -0.067 0.000 1.105 142 Y CB 1.507 39.944 38.460 -0.037 0.000 1.258 142 Y HN 0.577 nan 8.280 nan 0.000 0.478 143 H N 0.229 119.381 119.070 0.136 0.000 2.747 143 H HA 0.210 4.765 4.556 -0.001 0.000 0.371 143 H C 0.025 175.387 175.328 0.055 0.000 1.161 143 H CA -0.627 55.457 56.048 0.060 0.000 1.167 143 H CB 2.132 31.890 29.762 -0.007 0.000 1.732 143 H HN 0.802 nan 8.280 nan 0.000 0.544 144 E N 0.720 121.006 120.200 0.144 0.000 2.130 144 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 144 E C 0.554 177.193 176.600 0.065 0.000 0.998 144 E CA 1.069 57.512 56.400 0.071 0.000 0.806 144 E CB 0.331 30.057 29.700 0.044 0.000 0.738 144 E HN 0.220 nan 8.360 nan 0.000 0.459 145 R N -0.494 120.050 120.500 0.073 0.000 2.690 145 R HA 0.275 4.615 4.340 -0.001 0.000 0.419 145 R C 0.711 177.031 176.300 0.034 0.000 1.090 145 R CA -0.109 56.016 56.100 0.041 0.000 1.064 145 R CB 0.163 30.472 30.300 0.015 0.000 1.391 145 R HN 0.203 nan 8.270 nan 0.000 0.586 146 I N -0.785 119.833 120.570 0.081 0.000 4.713 146 I HA -0.463 3.706 4.170 -0.001 0.000 0.044 146 I C 1.333 177.399 176.117 -0.085 0.000 0.627 146 I CA 2.487 63.822 61.300 0.058 0.000 0.714 146 I CB -1.449 36.575 38.000 0.040 0.000 0.668 146 I HN 0.243 nan 8.210 nan 0.000 0.156 147 T N 0.210 114.693 114.554 -0.118 0.000 3.069 147 T HA 0.368 4.717 4.350 -0.001 0.000 0.252 147 T C 0.374 174.948 174.700 -0.210 0.000 1.053 147 T CA 0.269 62.250 62.100 -0.199 0.000 0.964 147 T CB 0.005 68.800 68.868 -0.122 0.000 1.005 147 T HN 0.751 nan 8.240 nan 0.000 0.532 148 R N -0.696 119.712 120.500 -0.154 0.000 2.766 148 R HA 0.675 5.014 4.340 -0.001 0.000 0.270 148 R C -0.076 176.207 176.300 -0.028 0.000 1.035 148 R CA -0.580 55.453 56.100 -0.112 0.000 0.911 148 R CB 0.442 30.705 30.300 -0.063 0.000 1.243 148 R HN 0.366 nan 8.270 nan 0.000 0.460 149 G N 0.873 109.678 108.800 0.009 0.000 2.757 149 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.638 149 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.638 149 G C -1.212 173.770 174.900 0.136 0.000 1.344 149 G CA -0.159 44.977 45.100 0.059 0.000 0.855 149 G HN 0.810 nan 8.290 nan 0.000 0.537 150 K N 0.033 120.491 120.400 0.097 0.000 2.326 150 K HA 0.380 4.700 4.320 -0.001 0.000 0.275 150 K C 0.859 177.497 176.600 0.063 0.000 1.018 150 K CA -0.314 56.022 56.287 0.081 0.000 0.962 150 K CB 0.427 32.945 32.500 0.030 0.000 0.953 150 K HN 0.689 nan 8.250 nan 0.000 0.475 151 R N 1.862 122.356 120.500 -0.009 0.000 2.357 151 R HA 0.144 4.484 4.340 -0.001 0.000 0.296 151 R C -1.159 175.042 176.300 -0.167 0.000 1.052 151 R CA -0.171 55.748 56.100 -0.302 0.000 0.988 151 R CB 0.915 31.074 30.300 -0.236 0.000 1.025 151 R HN 0.528 nan 8.270 nan 0.000 0.469 152 S N 3.433 119.037 115.700 -0.160 0.000 2.774 152 S HA 0.205 4.675 4.470 -0.001 0.000 0.297 152 S C -1.545 173.059 174.600 0.006 0.000 1.143 152 S CA -0.918 57.262 58.200 -0.034 0.000 1.090 152 S CB 1.331 64.548 63.200 0.028 0.000 1.019 152 S HN 0.571 nan 8.310 nan 0.000 0.482 153 D N 2.627 123.012 120.400 -0.025 0.000 2.256 153 D HA 0.525 5.165 4.640 -0.001 0.000 0.250 153 D C 0.070 176.389 176.300 0.032 0.000 1.093 153 D CA -0.123 53.871 54.000 -0.010 0.000 0.882 153 D CB 1.536 42.307 40.800 -0.049 0.000 1.185 153 D HN 0.384 nan 8.370 nan 0.000 0.437 154 V N -0.883 119.073 119.914 0.070 0.000 3.114 154 V HA 0.658 4.777 4.120 -0.001 0.000 0.308 154 V C -0.733 175.429 176.094 0.113 0.000 1.168 154 V CA -0.915 61.458 62.300 0.122 0.000 1.015 154 V CB 1.900 33.859 31.823 0.228 0.000 1.050 154 V HN 0.191 nan 8.190 nan 0.000 0.433 155 V N 2.231 122.238 119.914 0.154 0.000 2.472 155 V HA 0.559 4.678 4.120 -0.001 0.000 0.290 155 V C -0.020 176.240 176.094 0.277 0.000 1.037 155 V CA -0.261 62.162 62.300 0.205 0.000 0.908 155 V CB 1.485 33.435 31.823 0.213 0.000 0.985 155 V HN 1.046 nan 8.190 nan 0.000 0.454 156 E N 2.896 123.328 120.200 0.387 0.000 2.195 156 E HA 0.572 4.921 4.350 -0.001 0.000 0.271 156 E C -1.431 175.474 176.600 0.509 0.000 0.923 156 E CA -0.740 55.956 56.400 0.493 0.000 0.790 156 E CB 2.650 32.822 29.700 0.786 0.000 1.155 156 E HN 0.397 nan 8.360 nan 0.000 0.402 157 V N 2.850 122.931 119.914 0.279 0.000 2.370 157 V HA 0.290 4.409 4.120 -0.001 0.000 0.279 157 V C -0.983 175.163 176.094 0.088 0.000 1.029 157 V CA -0.655 61.814 62.300 0.281 0.000 0.870 157 V CB 0.196 32.104 31.823 0.141 0.000 0.984 157 V HN 0.590 nan 8.190 nan 0.000 0.451 158 W N 1.979 123.319 121.300 0.067 0.000 2.666 158 W HA 0.478 5.137 4.660 -0.001 0.000 0.334 158 W C -0.034 176.489 176.519 0.007 0.000 1.051 158 W CA -0.870 56.500 57.345 0.043 0.000 1.224 158 W CB 1.143 30.664 29.460 0.101 0.000 1.405 158 W HN 0.549 nan 8.180 nan 0.000 0.513 159 D N 1.146 121.662 120.400 0.193 0.000 2.383 159 D HA 0.338 4.978 4.640 -0.001 0.000 0.252 159 D C 1.034 177.448 176.300 0.190 0.000 1.166 159 D CA 0.412 54.494 54.000 0.137 0.000 0.879 159 D CB 1.565 42.414 40.800 0.082 0.000 1.164 159 D HN 0.419 nan 8.370 nan 0.000 0.462 160 A N 3.684 126.595 122.820 0.152 0.000 1.930 160 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 160 A C 1.667 179.364 177.584 0.187 0.000 1.175 160 A CA 1.181 53.337 52.037 0.198 0.000 0.627 160 A CB -0.164 18.993 19.000 0.262 0.000 0.815 160 A HN 0.651 nan 8.150 nan 0.000 0.443 161 D N -0.569 119.911 120.400 0.133 0.000 2.183 161 D HA -0.011 4.628 4.640 -0.001 0.000 0.205 161 D C 1.619 177.977 176.300 0.096 0.000 0.962 161 D CA 0.831 54.886 54.000 0.093 0.000 0.849 161 D CB -0.050 40.786 40.800 0.060 0.000 0.978 161 D HN 0.192 nan 8.370 nan 0.000 0.488 162 K N 0.327 120.793 120.400 0.110 0.000 2.379 162 K HA 0.183 4.502 4.320 -0.001 0.000 0.194 162 K C 0.680 177.381 176.600 0.169 0.000 1.031 162 K CA -0.156 56.199 56.287 0.114 0.000 1.037 162 K CB 0.629 33.179 32.500 0.084 0.000 0.824 162 K HN 0.161 nan 8.250 nan 0.000 0.516 163 L N 2.418 123.776 121.223 0.226 0.000 3.660 163 L HA -0.217 4.122 4.340 -0.001 0.000 0.440 163 L C -0.245 176.946 176.870 0.536 0.000 1.262 163 L CA 0.760 55.808 54.840 0.347 0.000 0.837 163 L CB -2.295 39.898 42.059 0.224 0.000 1.689 163 L HN 0.217 nan 8.230 nan 0.000 0.890 164 T N -3.154 111.648 114.554 0.412 0.000 2.885 164 T HA 0.582 4.931 4.350 -0.001 0.000 0.285 164 T C -0.441 174.112 174.700 -0.245 0.000 1.019 164 T CA -0.776 61.430 62.100 0.177 0.000 1.010 164 T CB 2.289 71.191 68.868 0.057 0.000 1.022 164 T HN 0.150 nan 8.240 nan 0.000 0.466 165 F N 1.646 120.976 119.950 -1.034 0.000 2.495 165 F HA 0.336 4.862 4.527 -0.000 0.000 0.365 165 F C 1.012 176.469 175.800 -0.572 0.000 1.090 165 F CA -0.167 57.017 58.000 -1.361 0.000 1.235 165 F CB 0.681 38.969 39.000 -1.186 0.000 1.119 165 F HN 0.838 nan 8.300 nan 0.000 0.562 166 E N 3.025 122.420 120.200 -1.342 0.000 2.357 166 E HA 0.122 4.471 4.350 -0.001 0.000 0.202 166 E C -0.462 175.488 176.600 -1.083 0.000 0.855 166 E CA -0.150 55.709 56.400 -0.902 0.000 1.048 166 E CB 0.631 30.071 29.700 -0.434 0.000 1.037 166 E HN 0.474 nan 8.360 nan 0.000 0.499 167 K N 1.147 120.835 120.400 -1.187 0.000 2.523 167 K HA 0.207 4.527 4.320 -0.001 0.000 0.257 167 K C -1.829 174.657 176.600 -0.190 0.000 0.932 167 K CA -0.440 55.525 56.287 -0.537 0.000 0.812 167 K CB 2.373 34.737 32.500 -0.225 0.000 1.326 167 K HN -0.105 nan 8.250 nan 0.000 0.433 168 E N 4.883 125.176 120.200 0.155 0.000 2.166 168 E HA 0.363 4.713 4.350 -0.001 0.000 0.275 168 E C -1.111 175.576 176.600 0.145 0.000 0.941 168 E CA -0.698 55.867 56.400 0.274 0.000 0.784 168 E CB 1.021 30.910 29.700 0.315 0.000 1.115 168 E HN 0.490 nan 8.360 nan 0.000 0.399 169 I N 3.345 124.001 120.570 0.142 0.000 2.362 169 I HA 0.189 4.358 4.170 -0.001 0.000 0.289 169 I C -0.254 175.928 176.117 0.108 0.000 0.994 169 I CA -0.694 60.672 61.300 0.109 0.000 1.158 169 I CB 1.941 40.001 38.000 0.099 0.000 1.315 169 I HN 0.417 nan 8.210 nan 0.000 0.451 170 S N 7.041 122.790 115.700 0.082 0.000 2.528 170 S HA 0.508 4.977 4.470 -0.001 0.000 0.277 170 S C -0.114 174.489 174.600 0.005 0.000 1.297 170 S CA -0.427 57.799 58.200 0.044 0.000 1.052 170 S CB 0.554 63.769 63.200 0.026 0.000 0.917 170 S HN 0.329 nan 8.310 nan 0.000 0.492 171 L N 3.999 125.183 121.223 -0.065 0.000 2.322 171 L HA 0.575 4.914 4.340 -0.001 0.000 0.269 171 L C -2.074 174.620 176.870 -0.294 0.000 1.012 171 L CA -2.601 52.093 54.840 -0.243 0.000 0.815 171 L CB 1.193 43.165 42.059 -0.144 0.000 1.295 171 L HN 0.378 nan 8.230 nan 0.000 0.438 172 P HA 0.122 nan 4.420 nan 0.000 0.272 172 P C -2.531 174.669 177.300 -0.167 0.000 1.223 172 P CA -1.430 61.498 63.100 -0.286 0.000 0.784 172 P CB -0.052 31.454 31.700 -0.323 0.000 0.923 173 P HA 0.079 nan 4.420 nan 0.000 0.225 173 P C 0.088 177.370 177.300 -0.030 0.000 1.768 173 P CA 0.298 63.362 63.100 -0.060 0.000 0.943 173 P CB -0.633 31.040 31.700 -0.044 0.000 1.936 174 K N -0.018 120.362 120.400 -0.034 0.000 2.684 174 K HA 0.175 4.495 4.320 -0.001 0.000 0.189 174 K C 0.175 176.782 176.600 0.011 0.000 1.154 174 K CA -0.760 55.530 56.287 0.005 0.000 1.109 174 K CB 0.084 32.593 32.500 0.015 0.000 0.826 174 K HN -0.050 nan 8.250 nan 0.000 0.501 175 R N 0.480 120.969 120.500 -0.017 0.000 2.679 175 R HA 0.160 4.499 4.340 -0.001 0.000 0.268 175 R C 0.067 176.362 176.300 -0.010 0.000 1.044 175 R CA -0.505 55.575 56.100 -0.033 0.000 1.105 175 R CB 0.325 30.579 30.300 -0.076 0.000 0.989 175 R HN 0.031 nan 8.270 nan 0.000 0.447 176 V N 3.239 123.132 119.914 -0.034 0.000 2.557 176 V HA -0.009 4.111 4.120 -0.001 0.000 0.301 176 V C -0.355 175.751 176.094 0.020 0.000 1.026 176 V CA 0.549 62.873 62.300 0.040 0.000 1.137 176 V CB 0.222 32.059 31.823 0.022 0.000 0.917 176 V HN 0.843 nan 8.190 nan 0.000 0.484 177 Q N 5.472 125.359 119.800 0.145 0.000 2.340 177 Q HA 0.725 5.064 4.340 -0.001 0.000 0.259 177 Q C 0.105 176.253 176.000 0.247 0.000 0.964 177 Q CA 0.083 56.001 55.803 0.191 0.000 0.900 177 Q CB 1.823 30.722 28.738 0.268 0.000 1.228 177 Q HN 1.063 nan 8.270 nan 0.000 0.449 178 G N 1.328 110.302 108.800 0.290 0.000 2.356 178 G HA2 0.269 4.228 3.960 -0.001 0.000 0.294 178 G HA3 0.269 4.228 3.960 -0.001 0.000 0.294 178 G C -1.243 173.844 174.900 0.312 0.000 1.423 178 G CA -1.053 44.241 45.100 0.323 0.000 0.806 178 G HN 0.423 nan 8.290 nan 0.000 0.527 179 L N 0.421 121.796 121.223 0.252 0.000 2.482 179 L HA 0.199 4.538 4.340 -0.001 0.000 0.273 179 L C 0.567 177.486 176.870 0.080 0.000 1.228 179 L CA -0.560 54.317 54.840 0.061 0.000 0.827 179 L CB 0.341 42.371 42.059 -0.048 0.000 1.099 179 L HN 0.454 nan 8.230 nan 0.000 0.494 180 N N 1.401 119.991 118.700 -0.184 0.000 3.303 180 N HA 0.100 4.840 4.740 -0.001 0.000 0.304 180 N C -0.852 174.640 175.510 -0.030 0.000 1.302 180 N CA 0.004 52.933 53.050 -0.202 0.000 1.213 180 N CB -0.089 38.198 38.487 -0.334 0.000 1.481 180 N HN 0.351 nan 8.380 nan 0.000 0.546 181 Y N 0.620 121.026 120.300 0.176 0.000 2.511 181 Y HA -0.048 4.501 4.550 -0.001 0.000 0.332 181 Y C 1.761 177.771 175.900 0.183 0.000 1.177 181 Y CA -0.193 58.029 58.100 0.205 0.000 1.422 181 Y CB 0.696 39.310 38.460 0.256 0.000 1.271 181 Y HN 0.190 nan 8.280 nan 0.000 0.550 182 D N 2.540 123.117 120.400 0.296 0.000 2.133 182 D HA -0.169 4.471 4.640 -0.001 0.000 0.195 182 D C 2.099 178.516 176.300 0.195 0.000 0.997 182 D CA 1.762 55.890 54.000 0.213 0.000 0.840 182 D CB -0.392 40.509 40.800 0.168 0.000 0.947 182 D HN 0.888 nan 8.370 nan 0.000 0.452 183 G N -0.276 108.638 108.800 0.191 0.000 2.848 183 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.208 183 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.208 183 G C 1.394 176.287 174.900 -0.010 0.000 1.152 183 G CA -0.079 45.069 45.100 0.079 0.000 0.789 183 G HN 0.263 nan 8.290 nan 0.000 0.531 184 L N -1.240 120.027 121.223 0.073 0.000 2.509 184 L HA 0.391 4.730 4.340 -0.001 0.000 0.222 184 L C 0.080 177.007 176.870 0.095 0.000 1.123 184 L CA 0.086 54.912 54.840 -0.022 0.000 0.856 184 L CB 0.303 42.394 42.059 0.053 0.000 0.985 184 L HN 0.162 nan 8.230 nan 0.000 0.456 185 F N 1.099 121.031 119.950 -0.030 0.000 3.164 185 F HA 0.458 4.985 4.527 -0.001 0.000 0.375 185 F C -0.448 175.355 175.800 0.005 0.000 1.257 185 F CA -0.789 57.199 58.000 -0.020 0.000 1.171 185 F CB 0.394 39.426 39.000 0.054 0.000 1.588 185 F HN -0.234 nan 8.300 nan 0.000 0.604 186 R N 2.824 123.166 120.500 -0.263 0.000 3.045 186 R HA 0.609 4.948 4.340 -0.001 0.000 0.245 186 R C -1.094 175.039 176.300 -0.279 0.000 1.333 186 R CA -0.822 55.135 56.100 -0.239 0.000 1.036 186 R CB 1.996 32.210 30.300 -0.143 0.000 1.340 186 R HN 0.693 nan 8.270 nan 0.000 0.488 187 Q N -0.687 119.016 119.800 -0.161 0.000 2.501 187 Q HA 0.428 4.768 4.340 -0.001 0.000 0.288 187 Q C -0.857 175.128 176.000 -0.026 0.000 1.051 187 Q CA -0.902 54.842 55.803 -0.099 0.000 0.788 187 Q CB 1.694 30.406 28.738 -0.044 0.000 1.469 187 Q HN 0.617 nan 8.270 nan 0.000 0.416 188 T N -1.129 113.453 114.554 0.046 0.000 2.856 188 T HA 0.089 4.439 4.350 -0.001 0.000 0.306 188 T C 0.990 175.737 174.700 0.078 0.000 1.062 188 T CA 0.369 62.535 62.100 0.110 0.000 1.083 188 T CB 0.692 69.690 68.868 0.217 0.000 0.984 188 T HN 0.616 nan 8.240 nan 0.000 0.542 189 T N 1.387 115.991 114.554 0.082 0.000 2.759 189 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 189 T C 1.563 176.295 174.700 0.054 0.000 1.042 189 T CA 1.712 63.849 62.100 0.062 0.000 1.140 189 T CB -0.570 68.338 68.868 0.068 0.000 0.864 189 T HN 0.938 nan 8.240 nan 0.000 0.455 190 D N 0.566 121.004 120.400 0.064 0.000 2.363 190 D HA 0.138 4.778 4.640 -0.001 0.000 0.226 190 D C 1.558 177.868 176.300 0.017 0.000 1.020 190 D CA 0.795 54.821 54.000 0.043 0.000 0.892 190 D CB -0.890 39.942 40.800 0.052 0.000 0.900 190 D HN 0.447 nan 8.370 nan 0.000 0.531 191 G N 0.649 109.464 108.800 0.025 0.000 2.189 191 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.267 191 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.267 191 G C 1.086 175.955 174.900 -0.052 0.000 0.975 191 G CA 0.655 45.762 45.100 0.013 0.000 0.644 191 G HN 0.489 nan 8.290 nan 0.000 0.537 192 K N -1.168 119.152 120.400 -0.132 0.000 2.365 192 K HA 0.317 4.636 4.320 -0.001 0.000 0.197 192 K C 0.076 176.224 176.600 -0.754 0.000 1.042 192 K CA 0.483 56.511 56.287 -0.431 0.000 0.987 192 K CB 0.236 32.418 32.500 -0.531 0.000 0.779 192 K HN 0.409 nan 8.250 nan 0.000 0.484 193 F N 0.338 120.260 119.950 -0.046 0.000 2.556 193 F HA 0.399 4.925 4.527 -0.001 0.000 0.314 193 F C -0.080 175.638 175.800 -0.137 0.000 1.106 193 F CA -1.141 56.808 58.000 -0.085 0.000 0.911 193 F CB 1.369 40.336 39.000 -0.055 0.000 1.190 193 F HN -0.285 nan 8.300 nan 0.000 0.448 194 I N 3.475 124.033 120.570 -0.021 0.000 2.428 194 I HA 0.421 4.590 4.170 -0.001 0.000 0.289 194 I C -0.795 175.260 176.117 -0.104 0.000 1.019 194 I CA -0.708 60.503 61.300 -0.148 0.000 1.351 194 I CB 1.238 39.084 38.000 -0.256 0.000 1.412 194 I HN 0.220 nan 8.210 nan 0.000 0.513 195 V N 7.350 127.147 119.914 -0.195 0.000 2.443 195 V HA 0.484 4.604 4.120 -0.001 0.000 0.293 195 V C -0.431 175.534 176.094 -0.214 0.000 1.021 195 V CA -0.596 61.532 62.300 -0.287 0.000 0.848 195 V CB 1.486 32.955 31.823 -0.591 0.000 0.998 195 V HN 0.550 nan 8.190 nan 0.000 0.424 196 L N 2.242 123.396 121.223 -0.114 0.000 2.393 196 L HA 0.892 5.232 4.340 -0.001 0.000 0.260 196 L C -0.680 176.138 176.870 -0.086 0.000 1.002 196 L CA -0.971 53.868 54.840 -0.001 0.000 0.818 196 L CB 1.936 44.106 42.059 0.186 0.000 1.369 196 L HN 0.461 nan 8.230 nan 0.000 0.412 197 Q N 1.753 121.462 119.800 -0.152 0.000 2.267 197 Q HA 0.475 4.815 4.340 -0.001 0.000 0.255 197 Q C -1.171 174.755 176.000 -0.124 0.000 0.923 197 Q CA 0.236 55.891 55.803 -0.247 0.000 0.925 197 Q CB 0.874 29.261 28.738 -0.586 0.000 1.195 197 Q HN 0.732 nan 8.270 nan 0.000 0.417 198 N N 1.819 120.501 118.700 -0.030 0.000 2.430 198 N HA 0.805 5.545 4.740 -0.001 0.000 0.298 198 N C -1.550 174.045 175.510 0.142 0.000 1.130 198 N CA -0.375 52.706 53.050 0.051 0.000 0.894 198 N CB 1.953 40.484 38.487 0.074 0.000 1.209 198 N HN 0.616 nan 8.380 nan 0.000 0.503 199 A N -0.123 122.791 122.820 0.157 0.000 2.480 199 A HA 0.418 4.737 4.320 -0.001 0.000 0.289 199 A C 0.090 177.749 177.584 0.125 0.000 1.044 199 A CA -0.574 51.584 52.037 0.202 0.000 0.761 199 A CB 0.431 19.625 19.000 0.323 0.000 1.289 199 A HN 0.607 nan 8.150 nan 0.000 0.401 200 S N 1.795 117.553 115.700 0.096 0.000 2.603 200 S HA 0.203 4.673 4.470 -0.001 0.000 0.232 200 S C -0.449 174.182 174.600 0.052 0.000 1.016 200 S CA 0.514 58.753 58.200 0.066 0.000 0.976 200 S CB -0.422 62.809 63.200 0.052 0.000 0.921 200 S HN 0.617 nan 8.310 nan 0.000 0.516 201 P HA 0.422 nan 4.420 nan 0.000 0.249 201 P C 0.406 177.747 177.300 0.068 0.000 1.229 201 P CA 0.078 63.213 63.100 0.059 0.000 0.788 201 P CB -0.238 31.479 31.700 0.029 0.000 1.072 202 A N 1.367 124.224 122.820 0.061 0.000 2.540 202 A HA 0.340 4.660 4.320 -0.001 0.000 0.239 202 A C 0.736 178.384 177.584 0.107 0.000 1.061 202 A CA 0.312 52.390 52.037 0.068 0.000 0.758 202 A CB -0.308 18.724 19.000 0.053 0.000 0.991 202 A HN 0.401 nan 8.150 nan 0.000 0.502 203 T N 0.261 114.894 114.554 0.131 0.000 2.875 203 T HA 0.708 5.057 4.350 -0.001 0.000 0.284 203 T C -0.018 174.763 174.700 0.135 0.000 0.995 203 T CA 0.113 62.327 62.100 0.190 0.000 1.060 203 T CB 1.069 70.123 68.868 0.310 0.000 0.967 203 T HN 1.707 nan 8.240 nan 0.000 0.476 204 S N 1.872 117.646 115.700 0.122 0.000 2.625 204 S HA 0.686 5.155 4.470 -0.001 0.000 0.271 204 S C -1.123 173.519 174.600 0.072 0.000 1.161 204 S CA -1.146 57.111 58.200 0.095 0.000 0.820 204 S CB 0.833 64.089 63.200 0.094 0.000 1.137 204 S HN 0.787 nan 8.310 nan 0.000 0.470 205 I N 1.344 121.953 120.570 0.065 0.000 2.377 205 I HA 0.571 4.740 4.170 -0.001 0.000 0.293 205 I C 0.783 176.925 176.117 0.042 0.000 0.987 205 I CA -0.515 60.799 61.300 0.022 0.000 1.185 205 I CB 1.622 39.639 38.000 0.027 0.000 1.341 205 I HN 0.927 nan 8.210 nan 0.000 0.455 206 G N 6.967 115.800 108.800 0.054 0.000 2.367 206 G HA2 0.616 4.575 3.960 -0.001 0.000 0.314 206 G HA3 0.616 4.575 3.960 -0.001 0.000 0.314 206 G C -0.632 174.229 174.900 -0.064 0.000 1.130 206 G CA -0.342 44.833 45.100 0.125 0.000 0.864 206 G HN 0.328 nan 8.290 nan 0.000 0.486 207 I N 2.027 122.419 120.570 -0.296 0.000 2.406 207 I HA 0.315 4.484 4.170 -0.001 0.000 0.290 207 I C -0.361 175.596 176.117 -0.266 0.000 0.999 207 I CA -0.941 60.208 61.300 -0.251 0.000 1.124 207 I CB 1.452 39.286 38.000 -0.276 0.000 1.289 207 I HN 0.050 nan 8.210 nan 0.000 0.441 208 V N 5.199 125.096 119.914 -0.028 0.000 2.448 208 V HA 0.279 4.399 4.120 -0.001 0.000 0.295 208 V C -0.099 176.077 176.094 0.137 0.000 1.025 208 V CA -0.679 61.647 62.300 0.044 0.000 0.859 208 V CB 2.151 34.013 31.823 0.065 0.000 0.988 208 V HN 0.634 nan 8.190 nan 0.000 0.431 209 D N 4.118 124.595 120.400 0.129 0.000 2.365 209 D HA 0.175 4.815 4.640 -0.001 0.000 0.237 209 D C 0.879 177.125 176.300 -0.091 0.000 1.190 209 D CA 0.004 54.043 54.000 0.065 0.000 0.867 209 D CB 1.952 42.828 40.800 0.127 0.000 1.050 209 D HN 0.246 nan 8.370 nan 0.000 0.491 210 V N 4.596 124.383 119.914 -0.212 0.000 2.307 210 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 210 V C 2.491 178.513 176.094 -0.120 0.000 1.045 210 V CA 2.105 64.300 62.300 -0.175 0.000 1.024 210 V CB -0.662 31.046 31.823 -0.192 0.000 0.651 210 V HN 0.711 nan 8.190 nan 0.000 0.449 211 A N -0.205 122.524 122.820 -0.152 0.000 1.908 211 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 211 A C 2.260 179.809 177.584 -0.058 0.000 1.181 211 A CA 2.054 54.032 52.037 -0.098 0.000 0.627 211 A CB -0.393 18.539 19.000 -0.114 0.000 0.818 211 A HN 0.566 nan 8.150 nan 0.000 0.445 212 K N -1.851 118.519 120.400 -0.049 0.000 2.305 212 K HA 0.193 4.513 4.320 -0.001 0.000 0.199 212 K C 1.015 177.613 176.600 -0.004 0.000 1.047 212 K CA 0.484 56.762 56.287 -0.015 0.000 0.976 212 K CB -0.067 32.437 32.500 0.007 0.000 0.765 212 K HN 0.693 nan 8.250 nan 0.000 0.474 213 G N 2.685 111.478 108.800 -0.011 0.000 2.221 213 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.265 213 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.265 213 G C -0.807 174.115 174.900 0.037 0.000 1.041 213 G CA 0.287 45.390 45.100 0.005 0.000 0.807 213 G HN 0.252 nan 8.290 nan 0.000 0.502 214 D N -1.567 118.863 120.400 0.051 0.000 2.527 214 D HA 0.487 5.126 4.640 -0.001 0.000 0.233 214 D C -0.349 176.029 176.300 0.131 0.000 1.063 214 D CA -0.640 53.414 54.000 0.090 0.000 0.880 214 D CB 1.019 41.863 40.800 0.073 0.000 1.457 214 D HN 0.091 nan 8.370 nan 0.000 0.475 215 Y N 1.481 121.804 120.300 0.040 0.000 2.335 215 Y HA 0.191 4.740 4.550 -0.001 0.000 0.331 215 Y C 0.760 176.687 175.900 0.045 0.000 1.094 215 Y CA 0.130 58.256 58.100 0.042 0.000 1.253 215 Y CB 0.626 39.106 38.460 0.033 0.000 1.203 215 Y HN 0.135 nan 8.280 nan 0.000 0.508 216 V N 4.200 123.878 119.914 -0.393 0.000 2.355 216 V HA 0.042 4.162 4.120 -0.001 0.000 0.224 216 V C 0.071 176.002 176.094 -0.272 0.000 1.073 216 V CA 1.139 63.294 62.300 -0.243 0.000 1.059 216 V CB -0.316 31.381 31.823 -0.210 0.000 0.678 216 V HN 0.847 nan 8.190 nan 0.000 0.479 217 E N -0.754 119.202 120.200 -0.406 0.000 2.416 217 E HA 0.221 4.571 4.350 -0.001 0.000 0.280 217 E C -2.037 174.485 176.600 -0.129 0.000 1.055 217 E CA -0.850 55.463 56.400 -0.145 0.000 0.825 217 E CB 1.164 30.851 29.700 -0.023 0.000 1.312 217 E HN 0.215 nan 8.360 nan 0.000 0.452 218 D N 0.811 121.270 120.400 0.099 0.000 2.455 218 D HA 0.138 4.777 4.640 -0.001 0.000 0.241 218 D C -0.188 176.135 176.300 0.038 0.000 1.138 218 D CA 0.010 54.076 54.000 0.111 0.000 0.877 218 D CB 1.203 42.082 40.800 0.132 0.000 1.187 218 D HN 0.232 nan 8.370 nan 0.000 0.451 219 V N 3.261 123.201 119.914 0.042 0.000 2.313 219 V HA 0.023 4.142 4.120 -0.001 0.000 0.252 219 V C 1.734 177.861 176.094 0.054 0.000 1.112 219 V CA -0.022 62.305 62.300 0.045 0.000 0.984 219 V CB 0.023 31.899 31.823 0.088 0.000 1.157 219 V HN 0.706 nan 8.190 nan 0.000 0.493 220 T N 0.902 115.480 114.554 0.040 0.000 3.035 220 T HA -0.056 4.293 4.350 -0.001 0.000 0.268 220 T C 1.839 176.559 174.700 0.034 0.000 1.109 220 T CA 0.921 63.046 62.100 0.042 0.000 1.119 220 T CB 0.050 68.938 68.868 0.033 0.000 0.900 220 T HN 0.617 nan 8.240 nan 0.000 0.503 221 A N 1.389 124.223 122.820 0.023 0.000 2.125 221 A HA 0.469 4.788 4.320 -0.001 0.000 0.219 221 A C 2.432 180.032 177.584 0.026 0.000 1.156 221 A CA 1.132 53.177 52.037 0.013 0.000 0.671 221 A CB -0.899 18.096 19.000 -0.008 0.000 0.794 221 A HN 0.720 nan 8.150 nan 0.000 0.459 222 A N -0.623 122.226 122.820 0.049 0.000 2.278 222 A HA 0.606 4.925 4.320 -0.001 0.000 0.212 222 A C 1.174 178.806 177.584 0.080 0.000 1.213 222 A CA 0.473 52.551 52.037 0.069 0.000 0.840 222 A CB -0.877 18.181 19.000 0.097 0.000 0.866 222 A HN 0.966 nan 8.150 nan 0.000 0.489 223 A N -0.560 122.299 122.820 0.065 0.000 2.567 223 A HA 0.413 4.732 4.320 -0.001 0.000 0.240 223 A C 1.645 179.265 177.584 0.060 0.000 1.053 223 A CA 0.740 52.817 52.037 0.067 0.000 0.755 223 A CB -0.690 18.338 19.000 0.046 0.000 0.978 223 A HN 1.982 nan 8.150 nan 0.000 0.507 224 G N 0.770 109.614 108.800 0.074 0.000 2.162 224 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 224 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 224 G C 0.337 175.283 174.900 0.076 0.000 0.976 224 G CA 0.364 45.496 45.100 0.053 0.000 0.655 224 G HN 1.217 nan 8.290 nan 0.000 0.533 225 c N -0.970 117.708 118.600 0.130 0.000 2.564 225 c HA 0.942 5.511 4.570 -0.001 0.000 0.381 225 c C 0.084 174.373 174.090 0.332 0.000 1.297 225 c CA -0.902 55.528 56.329 0.167 0.000 1.846 225 c CB 1.706 44.286 42.510 0.117 0.000 2.198 225 c HN 0.545 nan 8.230 nan 0.000 0.507 226 W N 1.098 122.406 121.300 0.013 0.000 3.624 226 W HA 0.472 5.131 4.660 -0.001 0.000 0.312 226 W C -0.572 175.959 176.519 0.020 0.000 1.203 226 W CA 0.275 57.626 57.345 0.010 0.000 1.225 226 W CB 1.636 31.088 29.460 -0.014 0.000 1.321 226 W HN 1.249 nan 8.180 nan 0.000 0.506 227 S N 1.889 117.293 115.700 -0.493 0.000 3.461 227 S HA -0.166 4.303 4.470 -0.001 0.000 0.820 227 S C -1.869 172.652 174.600 -0.131 0.000 1.142 227 S CA -0.266 57.709 58.200 -0.375 0.000 1.078 227 S CB -1.103 61.969 63.200 -0.214 0.000 0.674 227 S HN 0.909 nan 8.310 nan 0.000 0.333 228 V N 2.242 122.092 119.914 -0.106 0.000 2.444 228 V HA 0.664 4.784 4.120 -0.001 0.000 0.294 228 V C -0.118 175.983 176.094 0.011 0.000 1.022 228 V CA -0.491 61.765 62.300 -0.075 0.000 0.850 228 V CB 1.230 32.907 31.823 -0.244 0.000 0.992 228 V HN 0.776 nan 8.190 nan 0.000 0.426 229 I N 7.489 128.112 120.570 0.087 0.000 2.405 229 I HA 0.409 4.579 4.170 -0.001 0.000 0.280 229 I C -2.455 173.696 176.117 0.057 0.000 1.027 229 I CA -1.820 59.536 61.300 0.093 0.000 1.161 229 I CB 1.614 39.711 38.000 0.162 0.000 1.300 229 I HN 0.423 nan 8.210 nan 0.000 0.463 230 P HA 0.113 nan 4.420 nan 0.000 0.271 230 P C -0.960 176.298 177.300 -0.071 0.000 1.218 230 P CA -0.390 62.734 63.100 0.040 0.000 0.780 230 P CB 0.448 32.170 31.700 0.038 0.000 0.901 231 Q N 3.733 123.449 119.800 -0.140 0.000 2.377 231 Q HA 0.165 4.504 4.340 -0.001 0.000 0.249 231 Q C -1.668 174.373 176.000 0.067 0.000 1.005 231 Q CA -1.573 54.077 55.803 -0.256 0.000 0.912 231 Q CB 0.642 29.137 28.738 -0.405 0.000 1.223 231 Q HN 0.352 nan 8.270 nan 0.000 0.459 232 P HA -0.140 nan 4.420 nan 0.000 0.228 232 P C 0.437 177.827 177.300 0.151 0.000 1.151 232 P CA 0.968 64.160 63.100 0.154 0.000 0.770 232 P CB 0.224 32.015 31.700 0.152 0.000 0.786 233 N N -0.980 117.849 118.700 0.216 0.000 2.336 233 N HA 0.015 4.754 4.740 -0.001 0.000 0.189 233 N C 0.292 175.873 175.510 0.118 0.000 1.113 233 N CA 0.167 53.310 53.050 0.155 0.000 0.858 233 N CB 0.110 38.697 38.487 0.166 0.000 0.970 233 N HN 0.085 nan 8.380 nan 0.000 0.471 234 R N 0.083 120.646 120.500 0.105 0.000 2.725 234 R HA 0.345 4.685 4.340 -0.001 0.000 0.277 234 R C -1.872 174.468 176.300 0.066 0.000 0.987 234 R CA -1.630 54.513 56.100 0.071 0.000 0.901 234 R CB 2.275 32.607 30.300 0.054 0.000 1.207 234 R HN -0.098 nan 8.270 nan 0.000 0.463 235 P HA -0.129 nan 4.420 nan 0.000 0.217 235 P C -0.196 177.168 177.300 0.106 0.000 1.151 235 P CA 1.329 64.475 63.100 0.076 0.000 0.828 235 P CB 0.309 32.051 31.700 0.070 0.000 0.788 236 R N -1.681 118.878 120.500 0.099 0.000 2.583 236 R HA 0.538 4.878 4.340 -0.001 0.000 0.282 236 R C -0.818 175.520 176.300 0.064 0.000 1.288 236 R CA -0.310 55.871 56.100 0.135 0.000 1.415 236 R CB -0.151 30.254 30.300 0.175 0.000 1.331 236 R HN -0.217 nan 8.270 nan 0.000 0.719 237 S N 1.343 117.070 115.700 0.046 0.000 2.542 237 S HA 0.818 5.287 4.470 -0.001 0.000 0.293 237 S C -0.924 173.675 174.600 -0.001 0.000 1.089 237 S CA -0.670 57.478 58.200 -0.087 0.000 0.961 237 S CB 1.260 64.395 63.200 -0.109 0.000 1.062 237 S HN 0.411 nan 8.310 nan 0.000 0.483 238 F N -0.680 119.200 119.950 -0.116 0.000 2.711 238 F HA 0.800 5.326 4.527 -0.001 0.000 0.313 238 F C -1.194 174.529 175.800 -0.130 0.000 1.141 238 F CA -1.378 56.541 58.000 -0.135 0.000 0.941 238 F CB 1.017 39.961 39.000 -0.093 0.000 1.349 238 F HN 0.374 nan 8.300 nan 0.000 0.464 239 M N 1.182 120.843 119.600 0.100 0.000 2.724 239 M HA 0.673 5.152 4.480 -0.001 0.000 0.310 239 M C -0.766 175.635 176.300 0.169 0.000 1.217 239 M CA -0.765 54.565 55.300 0.049 0.000 0.894 239 M CB 2.518 35.111 32.600 -0.013 0.000 1.719 239 M HN 0.845 nan 8.290 nan 0.000 0.479 240 T N 0.898 115.521 114.554 0.114 0.000 2.903 240 T HA 0.710 5.059 4.350 -0.001 0.000 0.299 240 T C -1.408 173.334 174.700 0.071 0.000 1.093 240 T CA -0.639 61.524 62.100 0.106 0.000 1.002 240 T CB 1.106 70.046 68.868 0.120 0.000 1.127 240 T HN 0.532 nan 8.240 nan 0.000 0.488 241 I N 3.024 123.637 120.570 0.072 0.000 2.342 241 I HA 0.403 4.572 4.170 -0.001 0.000 0.291 241 I C 0.194 176.366 176.117 0.092 0.000 1.010 241 I CA -0.590 60.745 61.300 0.059 0.000 1.308 241 I CB 0.794 38.809 38.000 0.026 0.000 1.400 241 I HN 0.565 nan 8.210 nan 0.000 0.488 242 c N 3.486 122.116 118.600 0.050 0.000 2.486 242 c HA 0.427 4.997 4.570 -0.001 0.000 0.348 242 c C 1.827 175.900 174.090 -0.028 0.000 1.203 242 c CA -0.539 55.804 56.329 0.023 0.000 1.911 242 c CB 1.315 43.822 42.510 -0.003 0.000 2.340 242 c HN 0.994 nan 8.230 nan 0.000 0.511 243 G N 0.592 109.370 108.800 -0.036 0.000 2.625 243 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.214 243 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.214 243 G C 0.828 175.641 174.900 -0.145 0.000 1.132 243 G CA 1.116 46.169 45.100 -0.078 0.000 0.782 243 G HN 0.930 nan 8.290 nan 0.000 0.538 244 D N -0.890 119.416 120.400 -0.156 0.000 2.340 244 D HA 0.176 4.816 4.640 -0.001 0.000 0.220 244 D C 1.685 177.784 176.300 -0.334 0.000 1.039 244 D CA 0.509 54.393 54.000 -0.195 0.000 0.866 244 D CB -0.495 40.226 40.800 -0.132 0.000 0.913 244 D HN 0.399 nan 8.370 nan 0.000 0.523 245 G N -0.910 107.593 108.800 -0.494 0.000 2.141 245 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.242 245 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.242 245 G C 0.510 175.039 174.900 -0.619 0.000 0.982 245 G CA 0.059 44.525 45.100 -1.057 0.000 0.662 245 G HN 0.834 nan 8.290 nan 0.000 0.527 246 G N -1.169 107.471 108.800 -0.267 0.000 2.932 246 G HA2 0.775 4.734 3.960 -0.001 0.000 0.283 246 G HA3 0.775 4.734 3.960 -0.001 0.000 0.283 246 G C -0.551 174.330 174.900 -0.031 0.000 1.336 246 G CA -1.148 43.888 45.100 -0.107 0.000 1.056 246 G HN 0.645 nan 8.290 nan 0.000 0.522 247 L N 0.034 121.258 121.223 0.001 0.000 2.346 247 L HA 0.491 4.830 4.340 -0.001 0.000 0.276 247 L C -0.879 175.994 176.870 0.005 0.000 1.006 247 L CA -0.867 53.984 54.840 0.018 0.000 0.817 247 L CB 2.011 44.101 42.059 0.052 0.000 1.272 247 L HN 0.341 nan 8.230 nan 0.000 0.421 248 L N 2.422 123.646 121.223 0.002 0.000 2.282 248 L HA 0.525 4.864 4.340 -0.001 0.000 0.288 248 L C -0.197 176.641 176.870 -0.054 0.000 1.033 248 L CA 0.447 55.274 54.840 -0.022 0.000 0.807 248 L CB 1.618 43.670 42.059 -0.012 0.000 1.209 248 L HN 0.488 nan 8.230 nan 0.000 0.423 249 T N 6.380 120.878 114.554 -0.093 0.000 2.829 249 T HA 0.592 4.941 4.350 -0.001 0.000 0.282 249 T C -0.330 174.212 174.700 -0.262 0.000 0.990 249 T CA -0.263 61.734 62.100 -0.172 0.000 1.028 249 T CB 0.883 69.674 68.868 -0.127 0.000 0.951 249 T HN 0.333 nan 8.240 nan 0.000 0.460 250 I N 4.054 124.326 120.570 -0.497 0.000 2.436 250 I HA 0.365 4.535 4.170 -0.001 0.000 0.289 250 I C -0.368 175.382 176.117 -0.611 0.000 1.010 250 I CA -0.866 60.070 61.300 -0.606 0.000 1.098 250 I CB 1.742 39.173 38.000 -0.947 0.000 1.266 250 I HN 0.549 nan 8.210 nan 0.000 0.434 251 N N 7.552 126.041 118.700 -0.350 0.000 2.446 251 N HA 0.477 5.217 4.740 -0.001 0.000 0.265 251 N C -0.550 174.841 175.510 -0.197 0.000 0.975 251 N CA -0.499 52.404 53.050 -0.244 0.000 0.928 251 N CB 2.544 40.943 38.487 -0.148 0.000 1.160 251 N HN 0.434 nan 8.380 nan 0.000 0.495 252 L N 0.820 121.936 121.223 -0.179 0.000 2.375 252 L HA 0.467 4.806 4.340 -0.001 0.000 0.271 252 L C 1.539 178.334 176.870 -0.125 0.000 1.107 252 L CA -0.652 54.077 54.840 -0.185 0.000 0.806 252 L CB 0.749 42.640 42.059 -0.279 0.000 1.146 252 L HN 0.447 nan 8.230 nan 0.000 0.447 253 G N 0.430 109.157 108.800 -0.122 0.000 2.588 253 G HA2 0.159 4.119 3.960 -0.001 0.000 0.281 253 G HA3 0.159 4.119 3.960 -0.001 0.000 0.281 253 G C 0.420 175.317 174.900 -0.005 0.000 1.236 253 G CA -0.385 44.684 45.100 -0.052 0.000 0.969 253 G HN 0.800 nan 8.290 nan 0.000 0.504 254 E N -0.294 119.946 120.200 0.067 0.000 2.409 254 E HA -0.114 4.236 4.350 -0.001 0.000 0.198 254 E C 1.119 177.874 176.600 0.258 0.000 1.024 254 E CA 1.079 57.580 56.400 0.168 0.000 0.861 254 E CB 0.215 29.978 29.700 0.104 0.000 0.788 254 E HN 0.606 nan 8.360 nan 0.000 0.521 255 D N -1.334 119.147 120.400 0.134 0.000 2.349 255 D HA 0.057 4.696 4.640 -0.001 0.000 0.214 255 D C 1.273 177.608 176.300 0.057 0.000 1.063 255 D CA 0.604 54.687 54.000 0.138 0.000 0.847 255 D CB 0.410 41.242 40.800 0.052 0.000 0.933 255 D HN 0.136 nan 8.370 nan 0.000 0.513 256 G N 0.240 108.877 108.800 -0.270 0.000 2.176 256 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.253 256 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.253 256 G C 0.224 174.878 174.900 -0.411 0.000 0.979 256 G CA 0.172 44.791 45.100 -0.802 0.000 0.641 256 G HN 0.453 nan 8.290 nan 0.000 0.530 257 K N 0.034 120.299 120.400 -0.225 0.000 2.090 257 K HA 0.571 4.890 4.320 -0.001 0.000 0.250 257 K C 0.618 177.130 176.600 -0.147 0.000 1.004 257 K CA -0.713 55.483 56.287 -0.151 0.000 0.919 257 K CB 1.766 34.212 32.500 -0.089 0.000 1.045 257 K HN 0.006 nan 8.250 nan 0.000 0.471 258 V N 2.540 122.387 119.914 -0.113 0.000 2.485 258 V HA -0.033 4.086 4.120 -0.001 0.000 0.287 258 V C 0.957 176.994 176.094 -0.094 0.000 1.022 258 V CA 0.493 62.726 62.300 -0.112 0.000 1.067 258 V CB 0.570 32.338 31.823 -0.092 0.000 0.967 258 V HN 0.991 nan 8.190 nan 0.000 0.479 259 A N 4.480 127.240 122.820 -0.100 0.000 1.956 259 A HA 0.365 4.685 4.320 -0.001 0.000 0.212 259 A C 1.023 178.566 177.584 -0.068 0.000 1.188 259 A CA 0.916 52.910 52.037 -0.073 0.000 0.675 259 A CB 0.147 19.108 19.000 -0.065 0.000 0.845 259 A HN 1.018 nan 8.150 nan 0.000 0.455 260 S N -1.561 114.087 115.700 -0.087 0.000 2.615 260 S HA 0.587 5.057 4.470 -0.001 0.000 0.269 260 S C -1.140 173.396 174.600 -0.107 0.000 1.161 260 S CA -0.223 57.929 58.200 -0.079 0.000 0.817 260 S CB 1.065 64.228 63.200 -0.062 0.000 1.131 260 S HN 0.939 nan 8.310 nan 0.000 0.467 261 Q N -0.323 119.424 119.800 -0.089 0.000 2.575 261 Q HA 0.769 5.108 4.340 -0.001 0.000 0.290 261 Q C -1.637 174.320 176.000 -0.071 0.000 0.963 261 Q CA -0.948 54.794 55.803 -0.102 0.000 0.783 261 Q CB 1.658 30.337 28.738 -0.099 0.000 1.467 261 Q HN 1.365 nan 8.270 nan 0.000 0.402 262 S N 0.284 115.943 115.700 -0.069 0.000 2.570 262 S HA 0.706 5.175 4.470 -0.001 0.000 0.270 262 S C -1.414 173.165 174.600 -0.036 0.000 1.149 262 S CA -1.023 57.151 58.200 -0.042 0.000 0.837 262 S CB 2.308 65.490 63.200 -0.030 0.000 1.124 262 S HN 0.804 nan 8.310 nan 0.000 0.465 263 R N 1.280 121.767 120.500 -0.023 0.000 2.480 263 R HA 0.603 4.943 4.340 -0.001 0.000 0.306 263 R C 0.171 176.468 176.300 -0.006 0.000 0.958 263 R CA -0.304 55.785 56.100 -0.018 0.000 0.861 263 R CB 1.689 31.975 30.300 -0.022 0.000 1.171 263 R HN 0.993 nan 8.270 nan 0.000 0.445 264 S N 2.991 118.694 115.700 0.004 0.000 2.608 264 S HA 0.224 4.693 4.470 -0.001 0.000 0.261 264 S C 0.022 174.625 174.600 0.004 0.000 1.314 264 S CA -0.578 57.633 58.200 0.020 0.000 0.992 264 S CB 0.896 64.123 63.200 0.045 0.000 0.935 264 S HN 0.571 nan 8.310 nan 0.000 0.564 265 K N 0.417 120.825 120.400 0.014 0.000 2.187 265 K HA 0.081 4.401 4.320 -0.001 0.000 0.247 265 K C 0.423 177.015 176.600 -0.013 0.000 1.019 265 K CA -0.293 55.995 56.287 0.002 0.000 0.893 265 K CB 0.159 32.670 32.500 0.018 0.000 1.025 265 K HN 0.680 nan 8.250 nan 0.000 0.500 266 Q N 1.681 121.455 119.800 -0.043 0.000 2.263 266 Q HA -0.110 4.230 4.340 -0.001 0.000 0.289 266 Q C 0.614 176.589 176.000 -0.042 0.000 1.061 266 Q CA 0.298 56.042 55.803 -0.098 0.000 0.927 266 Q CB 0.604 29.266 28.738 -0.126 0.000 1.154 266 Q HN 0.570 nan 8.270 nan 0.000 0.378 267 M N 5.088 124.653 119.600 -0.058 0.000 2.429 267 M HA 0.161 4.641 4.480 -0.001 0.000 0.265 267 M C -0.638 175.679 176.300 0.028 0.000 1.120 267 M CA 0.702 56.051 55.300 0.082 0.000 1.173 267 M CB 0.571 33.274 32.600 0.172 0.000 1.343 267 M HN 0.593 nan 8.290 nan 0.000 0.464 268 F N -1.617 118.142 119.950 -0.318 0.000 2.599 268 F HA 0.606 5.132 4.527 -0.001 0.000 0.311 268 F C -0.651 174.996 175.800 -0.254 0.000 1.076 268 F CA -1.364 56.327 58.000 -0.515 0.000 0.937 268 F CB 0.965 39.373 39.000 -0.988 0.000 1.282 268 F HN -0.246 nan 8.300 nan 0.000 0.460 269 S N 1.897 117.530 115.700 -0.111 0.000 2.455 269 S HA 0.261 4.730 4.470 -0.001 0.000 0.278 269 S C 0.817 175.369 174.600 -0.080 0.000 1.216 269 S CA -0.524 57.599 58.200 -0.129 0.000 1.055 269 S CB 0.720 63.911 63.200 -0.014 0.000 0.939 269 S HN 0.640 nan 8.310 nan 0.000 0.494 270 V N 6.462 126.230 119.914 -0.243 0.000 2.332 270 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 270 V C 2.543 178.592 176.094 -0.074 0.000 1.055 270 V CA 2.237 64.464 62.300 -0.122 0.000 1.038 270 V CB -0.634 31.070 31.823 -0.199 0.000 0.651 270 V HN 0.901 nan 8.190 nan 0.000 0.450 271 K N -0.370 119.984 120.400 -0.078 0.000 2.031 271 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 271 K C 1.648 178.240 176.600 -0.013 0.000 1.049 271 K CA 1.796 58.049 56.287 -0.057 0.000 0.939 271 K CB -0.062 32.407 32.500 -0.051 0.000 0.717 271 K HN 0.429 nan 8.250 nan 0.000 0.438 272 D N -0.375 120.036 120.400 0.018 0.000 2.355 272 D HA -0.010 4.629 4.640 -0.001 0.000 0.206 272 D C -0.159 176.244 176.300 0.171 0.000 1.010 272 D CA 0.714 54.749 54.000 0.058 0.000 0.875 272 D CB 0.508 41.323 40.800 0.026 0.000 0.966 272 D HN 0.125 nan 8.370 nan 0.000 0.512 273 D N 0.158 120.670 120.400 0.186 0.000 3.118 273 D HA 0.128 4.767 4.640 -0.001 0.000 0.286 273 D C -2.704 173.658 176.300 0.104 0.000 1.255 273 D CA -1.527 52.643 54.000 0.284 0.000 0.748 273 D CB 1.142 42.159 40.800 0.361 0.000 1.332 273 D HN -0.099 nan 8.370 nan 0.000 0.575 274 P HA 0.154 nan 4.420 nan 0.000 0.268 274 P C 0.364 177.402 177.300 -0.436 0.000 1.205 274 P CA -0.243 62.656 63.100 -0.335 0.000 0.771 274 P CB 0.813 32.055 31.700 -0.764 0.000 0.858 275 I N -0.922 119.242 120.570 -0.677 0.000 2.566 275 I HA 0.445 4.615 4.170 -0.001 0.000 0.303 275 I C 0.042 176.031 176.117 -0.214 0.000 0.983 275 I CA -1.163 59.878 61.300 -0.432 0.000 1.235 275 I CB 0.385 37.950 38.000 -0.726 0.000 1.386 275 I HN -0.001 nan 8.210 nan 0.000 0.494 276 F N 3.716 123.684 119.950 0.030 0.000 2.518 276 F HA 0.190 4.717 4.527 -0.001 0.000 0.359 276 F C 1.556 177.417 175.800 0.101 0.000 1.118 276 F CA -0.242 57.818 58.000 0.099 0.000 1.287 276 F CB 0.685 39.757 39.000 0.121 0.000 1.132 276 F HN 0.531 nan 8.300 nan 0.000 0.587 277 I N 0.371 121.094 120.570 0.255 0.000 2.761 277 I HA 0.140 4.309 4.170 -0.001 0.000 0.261 277 I C 1.114 177.459 176.117 0.380 0.000 1.198 277 I CA 0.201 61.632 61.300 0.218 0.000 1.482 277 I CB -0.667 37.401 38.000 0.114 0.000 1.100 277 I HN 0.444 nan 8.210 nan 0.000 0.445 278 A N 4.509 127.568 122.820 0.398 0.000 2.476 278 A HA 0.349 4.669 4.320 -0.001 0.000 0.275 278 A C -2.206 175.528 177.584 0.249 0.000 1.133 278 A CA -1.011 51.225 52.037 0.332 0.000 0.797 278 A CB -0.845 18.337 19.000 0.304 0.000 1.081 278 A HN 0.270 nan 8.150 nan 0.000 0.510 279 P HA 0.357 nan 4.420 nan 0.000 0.278 279 P C -0.541 176.688 177.300 -0.118 0.000 1.238 279 P CA -0.255 62.720 63.100 -0.209 0.000 0.794 279 P CB 1.404 33.013 31.700 -0.151 0.000 0.955 280 A N 3.725 126.438 122.820 -0.178 0.000 2.478 280 A HA 0.376 4.695 4.320 -0.001 0.000 0.327 280 A C -0.422 177.164 177.584 0.004 0.000 1.431 280 A CA -0.455 51.572 52.037 -0.016 0.000 1.014 280 A CB -0.756 18.281 19.000 0.062 0.000 1.143 280 A HN 0.509 nan 8.150 nan 0.000 0.532 281 L N 2.638 123.875 121.223 0.024 0.000 2.264 281 L HA 0.475 4.814 4.340 -0.001 0.000 0.289 281 L C -0.279 176.634 176.870 0.071 0.000 1.044 281 L CA -0.006 54.860 54.840 0.043 0.000 0.807 281 L CB 0.950 43.049 42.059 0.067 0.000 1.192 281 L HN 0.668 nan 8.230 nan 0.000 0.425 282 D N 2.287 122.720 120.400 0.056 0.000 2.549 282 D HA 0.177 4.816 4.640 -0.001 0.000 0.270 282 D C 0.689 177.018 176.300 0.048 0.000 1.181 282 D CA -0.356 53.663 54.000 0.032 0.000 1.070 282 D CB 1.558 42.352 40.800 -0.009 0.000 1.154 282 D HN 0.554 nan 8.370 nan 0.000 0.602 283 K N -0.601 119.803 120.400 0.007 0.000 2.097 283 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 283 K C 0.400 177.002 176.600 0.004 0.000 1.050 283 K CA 1.696 58.006 56.287 0.039 0.000 0.938 283 K CB 0.166 32.673 32.500 0.011 0.000 0.718 283 K HN 0.384 nan 8.250 nan 0.000 0.442 284 D N -0.715 119.522 120.400 -0.271 0.000 2.527 284 D HA 0.048 4.688 4.640 -0.001 0.000 0.224 284 D C -0.521 174.937 176.300 -1.404 0.000 1.217 284 D CA -0.424 53.146 54.000 -0.715 0.000 0.819 284 D CB 0.213 40.813 40.800 -0.332 0.000 1.061 284 D HN 0.256 nan 8.370 nan 0.000 0.515 285 K N -1.190 118.617 120.400 -0.989 0.000 2.548 285 K HA 0.825 5.145 4.320 -0.001 0.000 0.282 285 K C -1.758 174.677 176.600 -0.275 0.000 1.006 285 K CA -1.258 54.597 56.287 -0.721 0.000 0.892 285 K CB 1.889 34.134 32.500 -0.425 0.000 1.499 285 K HN -0.027 nan 8.250 nan 0.000 0.433 286 A N 1.300 124.005 122.820 -0.190 0.000 2.486 286 A HA 0.601 4.921 4.320 -0.001 0.000 0.300 286 A C -1.496 175.758 177.584 -0.550 0.000 1.048 286 A CA -0.810 51.060 52.037 -0.279 0.000 0.696 286 A CB 1.059 20.024 19.000 -0.057 0.000 1.278 286 A HN 0.738 nan 8.150 nan 0.000 0.405 287 H N 0.341 119.246 119.070 -0.275 0.000 2.621 287 H HA 0.696 5.251 4.556 -0.001 0.000 0.360 287 H C -1.608 173.414 175.328 -0.510 0.000 1.163 287 H CA -0.273 55.662 56.048 -0.188 0.000 1.194 287 H CB 1.625 31.375 29.762 -0.020 0.000 1.649 287 H HN 0.524 nan 8.280 nan 0.000 0.532 288 F N 0.440 120.517 119.950 0.213 0.000 2.578 288 F HA 0.303 4.829 4.527 -0.001 0.000 0.311 288 F C 0.218 176.085 175.800 0.112 0.000 1.094 288 F CA -1.131 56.952 58.000 0.138 0.000 0.923 288 F CB 1.858 40.910 39.000 0.087 0.000 1.230 288 F HN 0.276 nan 8.300 nan 0.000 0.450 289 V N -0.177 119.892 119.914 0.258 0.000 2.834 289 V HA 0.893 5.013 4.120 -0.001 0.000 0.313 289 V C -0.120 176.183 176.094 0.348 0.000 1.060 289 V CA -0.602 61.800 62.300 0.169 0.000 0.989 289 V CB 1.391 33.211 31.823 -0.005 0.000 1.041 289 V HN 0.863 nan 8.190 nan 0.000 0.459 290 S N 1.943 117.829 115.700 0.309 0.000 2.718 290 S HA 0.493 4.962 4.470 -0.001 0.000 0.300 290 S C 0.549 175.387 174.600 0.397 0.000 1.117 290 S CA -0.596 57.805 58.200 0.334 0.000 1.002 290 S CB 1.027 64.418 63.200 0.320 0.000 1.092 290 S HN 0.710 nan 8.310 nan 0.000 0.542 291 Y N -0.452 119.774 120.300 -0.124 0.000 2.298 291 Y HA -0.168 4.382 4.550 -0.001 0.000 0.287 291 Y C 1.029 176.708 175.900 -0.369 0.000 1.164 291 Y CA 1.376 59.266 58.100 -0.350 0.000 1.229 291 Y CB -0.237 37.711 38.460 -0.854 0.000 0.977 291 Y HN 0.715 nan 8.280 nan 0.000 0.538 292 Y N -1.275 119.159 120.300 0.224 0.000 2.555 292 Y HA 0.335 4.885 4.550 -0.001 0.000 0.259 292 Y C 1.436 177.384 175.900 0.081 0.000 1.179 292 Y CA 0.069 58.243 58.100 0.124 0.000 1.230 292 Y CB 0.873 39.396 38.460 0.105 0.000 1.146 292 Y HN 0.088 nan 8.280 nan 0.000 0.526 293 G N 0.364 109.263 108.800 0.164 0.000 2.131 293 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.223 293 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.223 293 G C -0.212 174.690 174.900 0.003 0.000 0.990 293 G CA -0.381 44.753 45.100 0.056 0.000 0.671 293 G HN 0.271 nan 8.290 nan 0.000 0.521 294 N N -0.615 118.103 118.700 0.031 0.000 2.476 294 N HA 0.640 5.379 4.740 -0.001 0.000 0.275 294 N C -0.038 175.312 175.510 -0.267 0.000 1.190 294 N CA -0.147 52.823 53.050 -0.133 0.000 0.977 294 N CB 1.875 40.323 38.487 -0.065 0.000 1.200 294 N HN 0.154 nan 8.380 nan 0.000 0.515 295 V N 1.737 121.268 119.914 -0.637 0.000 2.487 295 V HA 0.409 4.528 4.120 -0.001 0.000 0.298 295 V C -1.095 174.655 176.094 -0.573 0.000 1.028 295 V CA -0.685 61.215 62.300 -0.668 0.000 0.860 295 V CB 0.682 31.653 31.823 -1.419 0.000 0.991 295 V HN 0.486 nan 8.190 nan 0.000 0.427 296 Y N 1.332 121.645 120.300 0.022 0.000 2.509 296 Y HA 0.738 5.287 4.550 -0.001 0.000 0.341 296 Y C 0.563 176.658 175.900 0.325 0.000 1.038 296 Y CA -0.528 57.686 58.100 0.189 0.000 1.089 296 Y CB 2.477 41.057 38.460 0.200 0.000 1.241 296 Y HN 0.594 nan 8.280 nan 0.000 0.468 297 S N 0.851 116.834 115.700 0.472 0.000 2.570 297 S HA 0.871 5.340 4.470 -0.001 0.000 0.286 297 S C -1.246 173.544 174.600 0.317 0.000 1.099 297 S CA -0.915 57.503 58.200 0.365 0.000 0.913 297 S CB 1.816 65.224 63.200 0.346 0.000 1.085 297 S HN 0.719 nan 8.310 nan 0.000 0.480 298 A N 1.777 124.752 122.820 0.258 0.000 2.332 298 A HA 0.612 4.932 4.320 -0.001 0.000 0.300 298 A C -1.167 176.512 177.584 0.159 0.000 1.153 298 A CA -0.603 51.596 52.037 0.270 0.000 0.764 298 A CB 0.695 19.939 19.000 0.406 0.000 1.174 298 A HN 0.699 nan 8.150 nan 0.000 0.467 299 D N 3.015 123.473 120.400 0.097 0.000 2.317 299 D HA 0.408 5.047 4.640 -0.001 0.000 0.234 299 D C -0.479 175.843 176.300 0.037 0.000 1.112 299 D CA -0.241 53.730 54.000 -0.048 0.000 0.840 299 D CB 0.548 41.329 40.800 -0.032 0.000 1.078 299 D HN 0.420 nan 8.370 nan 0.000 0.486 300 F N 1.694 121.660 119.950 0.028 0.000 2.850 300 F HA 0.208 4.734 4.527 -0.001 0.000 0.306 300 F C 1.687 177.498 175.800 0.018 0.000 1.162 300 F CA -0.672 57.343 58.000 0.025 0.000 1.327 300 F CB -0.299 38.719 39.000 0.029 0.000 0.953 300 F HN 0.166 nan 8.300 nan 0.000 0.507 301 S N -0.257 115.383 115.700 -0.099 0.000 2.382 301 S HA 0.125 4.594 4.470 -0.001 0.000 0.228 301 S C 1.336 175.952 174.600 0.025 0.000 1.027 301 S CA 0.592 58.762 58.200 -0.050 0.000 0.991 301 S CB -0.885 62.267 63.200 -0.080 0.000 0.823 301 S HN 0.514 nan 8.310 nan 0.000 0.469 302 G N 0.585 109.409 108.800 0.039 0.000 2.532 302 G HA2 0.387 4.346 3.960 -0.001 0.000 0.291 302 G HA3 0.387 4.346 3.960 -0.001 0.000 0.291 302 G C -0.089 174.844 174.900 0.056 0.000 1.349 302 G CA -0.138 44.986 45.100 0.041 0.000 1.038 302 G HN 0.123 nan 8.290 nan 0.000 0.518 303 D N 0.181 120.604 120.400 0.039 0.000 2.123 303 D HA 0.137 4.776 4.640 -0.001 0.000 0.196 303 D C 1.521 177.844 176.300 0.039 0.000 0.992 303 D CA 1.929 55.949 54.000 0.033 0.000 0.833 303 D CB 0.052 40.864 40.800 0.021 0.000 0.954 303 D HN 0.645 nan 8.370 nan 0.000 0.455 304 E N -0.435 119.792 120.200 0.045 0.000 2.410 304 E HA 0.567 4.916 4.350 -0.001 0.000 0.269 304 E C -0.811 175.836 176.600 0.077 0.000 0.937 304 E CA -0.781 55.649 56.400 0.049 0.000 0.793 304 E CB 1.434 31.152 29.700 0.031 0.000 1.314 304 E HN -0.097 nan 8.360 nan 0.000 0.447 305 V N 2.289 122.255 119.914 0.087 0.000 2.488 305 V HA 0.315 4.435 4.120 -0.001 0.000 0.277 305 V C 0.054 176.211 176.094 0.104 0.000 1.046 305 V CA -0.452 61.925 62.300 0.128 0.000 0.986 305 V CB 0.583 32.491 31.823 0.142 0.000 0.989 305 V HN 0.648 nan 8.190 nan 0.000 0.475 306 K N 4.125 124.589 120.400 0.107 0.000 2.213 306 K HA 0.622 4.941 4.320 -0.001 0.000 0.270 306 K C -0.519 176.155 176.600 0.123 0.000 1.002 306 K CA -0.529 55.815 56.287 0.094 0.000 0.868 306 K CB 2.024 34.567 32.500 0.072 0.000 1.093 306 K HN 0.631 nan 8.250 nan 0.000 0.454 307 V N -0.216 119.776 119.914 0.131 0.000 2.732 307 V HA 0.609 4.728 4.120 -0.001 0.000 0.310 307 V C -0.568 175.637 176.094 0.185 0.000 1.053 307 V CA -0.597 61.809 62.300 0.176 0.000 0.957 307 V CB 1.677 33.603 31.823 0.172 0.000 1.018 307 V HN 0.932 nan 8.190 nan 0.000 0.452 308 D N 0.795 121.341 120.400 0.244 0.000 2.665 308 D HA 0.712 5.352 4.640 -0.001 0.000 0.287 308 D C -0.097 176.388 176.300 0.308 0.000 1.266 308 D CA 0.106 54.250 54.000 0.240 0.000 0.830 308 D CB 1.561 42.476 40.800 0.192 0.000 1.356 308 D HN 1.801 nan 8.370 nan 0.000 0.437 309 G N -0.093 108.839 108.800 0.221 0.000 2.440 309 G HA2 0.212 4.172 3.960 -0.001 0.000 0.684 309 G HA3 0.212 4.172 3.960 -0.001 0.000 0.684 309 G C -3.179 171.725 174.900 0.006 0.000 1.309 309 G CA -0.710 44.402 45.100 0.020 0.000 0.931 309 G HN 0.637 nan 8.290 nan 0.000 0.612 310 P HA 0.577 nan 4.420 nan 0.000 0.284 310 P C -0.387 176.850 177.300 -0.104 0.000 1.258 310 P CA -0.500 62.250 63.100 -0.583 0.000 0.824 310 P CB 0.749 32.147 31.700 -0.504 0.000 1.038 311 W N 0.052 121.232 121.300 -0.200 0.000 2.761 311 W HA 0.566 5.225 4.660 -0.001 0.000 0.340 311 W C -1.009 175.471 176.519 -0.064 0.000 1.072 311 W CA -1.165 56.125 57.345 -0.092 0.000 1.215 311 W CB 0.813 30.240 29.460 -0.055 0.000 1.420 311 W HN 0.266 nan 8.180 nan 0.000 0.519 312 S N 1.423 117.241 115.700 0.198 0.000 2.562 312 S HA 0.289 4.758 4.470 -0.001 0.000 0.275 312 S C 0.956 175.641 174.600 0.141 0.000 1.281 312 S CA -0.600 57.647 58.200 0.078 0.000 1.045 312 S CB 0.828 64.100 63.200 0.120 0.000 0.962 312 S HN 0.534 nan 8.310 nan 0.000 0.503 313 L N 3.912 125.142 121.223 0.012 0.000 2.465 313 L HA 0.162 4.501 4.340 -0.001 0.000 0.224 313 L C -0.053 176.989 176.870 0.287 0.000 1.145 313 L CA 0.586 55.507 54.840 0.135 0.000 0.834 313 L CB -0.273 41.828 42.059 0.069 0.000 0.944 313 L HN 0.469 nan 8.230 nan 0.000 0.451 314 L N 0.050 121.411 121.223 0.229 0.000 2.334 314 L HA 0.333 4.673 4.340 -0.001 0.000 0.276 314 L C -0.225 176.732 176.870 0.145 0.000 1.014 314 L CA -0.902 54.083 54.840 0.241 0.000 0.815 314 L CB 1.380 43.576 42.059 0.229 0.000 1.268 314 L HN 0.081 nan 8.230 nan 0.000 0.428 315 N N -0.255 118.499 118.700 0.090 0.000 2.476 315 N HA 0.146 4.886 4.740 -0.001 0.000 0.287 315 N C 0.200 175.752 175.510 0.071 0.000 1.262 315 N CA -0.584 52.495 53.050 0.049 0.000 0.980 315 N CB 0.473 38.952 38.487 -0.013 0.000 1.163 315 N HN 0.415 nan 8.380 nan 0.000 0.592 316 D N -0.677 119.754 120.400 0.051 0.000 2.123 316 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 316 D C 1.308 177.655 176.300 0.078 0.000 0.992 316 D CA 1.259 55.296 54.000 0.060 0.000 0.833 316 D CB -0.160 40.664 40.800 0.041 0.000 0.954 316 D HN 0.785 nan 8.370 nan 0.000 0.455 317 E N 0.391 120.629 120.200 0.063 0.000 2.051 317 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 317 E C 1.310 178.008 176.600 0.163 0.000 0.991 317 E CA 1.091 57.542 56.400 0.085 0.000 0.799 317 E CB 0.161 29.884 29.700 0.039 0.000 0.748 317 E HN 0.131 nan 8.360 nan 0.000 0.449 318 D N 0.773 121.265 120.400 0.152 0.000 2.106 318 D HA -0.195 4.445 4.640 -0.001 0.000 0.191 318 D C 1.901 178.429 176.300 0.380 0.000 0.997 318 D CA 1.368 55.553 54.000 0.309 0.000 0.834 318 D CB -0.215 40.748 40.800 0.271 0.000 0.956 318 D HN 0.181 nan 8.370 nan 0.000 0.448 319 K N 0.566 121.108 120.400 0.235 0.000 2.097 319 K HA -0.039 4.281 4.320 -0.001 0.000 0.206 319 K C 2.139 178.835 176.600 0.160 0.000 1.049 319 K CA 1.157 57.555 56.287 0.185 0.000 0.933 319 K CB -0.116 32.460 32.500 0.127 0.000 0.717 319 K HN 0.051 nan 8.250 nan 0.000 0.442 320 A N 1.337 124.248 122.820 0.151 0.000 1.972 320 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 320 A C 1.550 179.211 177.584 0.129 0.000 1.169 320 A CA 1.379 53.488 52.037 0.119 0.000 0.635 320 A CB -0.029 19.033 19.000 0.103 0.000 0.810 320 A HN 0.044 nan 8.150 nan 0.000 0.446 321 K N -0.064 120.457 120.400 0.202 0.000 2.387 321 K HA 0.091 4.410 4.320 -0.001 0.000 0.198 321 K C -0.261 176.354 176.600 0.025 0.000 1.022 321 K CA -0.118 56.257 56.287 0.147 0.000 1.128 321 K CB -0.066 32.599 32.500 0.274 0.000 0.853 321 K HN 0.532 nan 8.250 nan 0.000 0.523 322 N N 0.656 119.415 118.700 0.099 0.000 2.740 322 N HA -0.176 4.563 4.740 -0.001 0.000 0.248 322 N C -1.047 174.439 175.510 -0.039 0.000 1.062 322 N CA 0.604 53.676 53.050 0.037 0.000 0.704 322 N CB -1.387 37.091 38.487 -0.014 0.000 0.968 322 N HN 0.260 nan 8.380 nan 0.000 0.547 323 W N 0.678 121.980 121.300 0.002 0.000 2.251 323 W HA 0.324 4.983 4.660 -0.001 0.000 0.327 323 W C 1.151 177.534 176.519 -0.226 0.000 1.361 323 W CA -0.132 57.145 57.345 -0.114 0.000 1.234 323 W CB 0.569 30.035 29.460 0.010 0.000 1.212 323 W HN 0.050 nan 8.180 nan 0.000 0.557 324 V N 1.850 121.616 119.914 -0.246 0.000 3.159 324 V HA 0.691 4.810 4.120 -0.001 0.000 0.308 324 V C -2.776 173.073 176.094 -0.409 0.000 1.190 324 V CA -3.540 58.597 62.300 -0.272 0.000 1.037 324 V CB 1.782 33.476 31.823 -0.216 0.000 1.060 324 V HN 0.224 nan 8.190 nan 0.000 0.437 325 P HA 0.591 nan 4.420 nan 0.000 0.274 325 P C -0.147 177.091 177.300 -0.103 0.000 1.237 325 P CA 0.366 63.305 63.100 -0.268 0.000 0.793 325 P CB 0.956 32.422 31.700 -0.391 0.000 0.977 326 G N -0.553 108.232 108.800 -0.024 0.000 2.759 326 G HA2 0.646 4.605 3.960 -0.001 0.000 0.297 326 G HA3 0.646 4.605 3.960 -0.001 0.000 0.297 326 G C -0.881 174.032 174.900 0.022 0.000 1.434 326 G CA -0.180 44.985 45.100 0.109 0.000 0.980 326 G HN 0.793 nan 8.290 nan 0.000 0.531 327 G N -0.387 108.398 108.800 -0.025 0.000 2.339 327 G HA2 0.358 4.317 3.960 -0.001 0.000 0.275 327 G HA3 0.358 4.317 3.960 -0.001 0.000 0.275 327 G C -0.567 174.268 174.900 -0.108 0.000 1.323 327 G CA 0.064 45.171 45.100 0.012 0.000 0.927 327 G HN 0.682 nan 8.290 nan 0.000 0.486 328 Y N 0.005 120.398 120.300 0.154 0.000 3.052 328 Y HA 0.390 4.939 4.550 -0.001 0.000 0.176 328 Y C 1.623 177.647 175.900 0.206 0.000 0.916 328 Y CA 0.228 58.401 58.100 0.121 0.000 1.720 328 Y CB 0.218 38.557 38.460 -0.202 0.000 1.299 328 Y HN 0.302 nan 8.280 nan 0.000 0.428 329 N N 2.996 121.866 118.700 0.284 0.000 3.050 329 N HA 0.108 4.848 4.740 -0.001 0.000 0.289 329 N C 0.597 176.226 175.510 0.198 0.000 1.209 329 N CA 0.223 53.418 53.050 0.243 0.000 1.154 329 N CB 0.118 38.707 38.487 0.169 0.000 1.444 329 N HN 0.494 nan 8.380 nan 0.000 0.529 330 L N -0.949 120.358 121.223 0.140 0.000 2.607 330 L HA 0.290 4.629 4.340 -0.001 0.000 0.228 330 L C 0.326 177.026 176.870 -0.283 0.000 1.123 330 L CA -0.024 54.833 54.840 0.027 0.000 0.890 330 L CB 0.205 42.256 42.059 -0.014 0.000 1.103 330 L HN -0.076 nan 8.230 nan 0.000 0.468 331 V N -2.493 117.330 119.914 -0.152 0.000 3.074 331 V HA 1.045 5.164 4.120 -0.001 0.000 0.314 331 V C -0.102 175.956 176.094 -0.061 0.000 1.117 331 V CA 0.046 62.260 62.300 -0.143 0.000 1.014 331 V CB 1.246 33.023 31.823 -0.075 0.000 1.057 331 V HN 0.116 nan 8.190 nan 0.000 0.438 332 G N 0.687 109.489 108.800 0.003 0.000 2.698 332 G HA2 0.660 4.620 3.960 -0.001 0.000 0.293 332 G HA3 0.660 4.620 3.960 -0.001 0.000 0.293 332 G C -2.299 172.708 174.900 0.179 0.000 1.437 332 G CA -0.755 44.385 45.100 0.067 0.000 0.852 332 G HN 1.183 nan 8.290 nan 0.000 0.499 333 L N 1.006 122.330 121.223 0.168 0.000 2.381 333 L HA 0.527 4.866 4.340 -0.001 0.000 0.274 333 L C -0.332 176.675 176.870 0.228 0.000 0.988 333 L CA -0.856 54.112 54.840 0.213 0.000 0.824 333 L CB 1.780 43.932 42.059 0.155 0.000 1.263 333 L HN 0.713 nan 8.230 nan 0.000 0.410 334 H N 5.115 124.322 119.070 0.229 0.000 2.846 334 H HA 0.253 4.808 4.556 -0.001 0.000 0.278 334 H C 0.498 175.885 175.328 0.098 0.000 1.117 334 H CA 0.054 56.197 56.048 0.157 0.000 1.406 334 H CB 0.914 30.827 29.762 0.251 0.000 1.445 334 H HN 0.745 nan 8.280 nan 0.000 0.469 335 R N 3.063 123.438 120.500 -0.208 0.000 2.092 335 R HA -0.082 4.258 4.340 -0.001 0.000 0.231 335 R C 2.224 178.442 176.300 -0.136 0.000 1.119 335 R CA 1.220 57.251 56.100 -0.114 0.000 0.970 335 R CB 0.051 30.296 30.300 -0.092 0.000 0.864 335 R HN 0.597 nan 8.270 nan 0.000 0.440 336 A N 0.973 123.616 122.820 -0.296 0.000 1.933 336 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 336 A C 2.143 179.734 177.584 0.011 0.000 1.175 336 A CA 1.987 53.942 52.037 -0.137 0.000 0.628 336 A CB -0.295 18.617 19.000 -0.147 0.000 0.814 336 A HN 0.432 nan 8.150 nan 0.000 0.444 337 S N -2.916 112.869 115.700 0.142 0.000 2.502 337 S HA 0.400 4.870 4.470 -0.001 0.000 0.215 337 S C 1.454 176.119 174.600 0.108 0.000 1.009 337 S CA 1.123 59.438 58.200 0.191 0.000 0.908 337 S CB 0.007 63.396 63.200 0.315 0.000 0.801 337 S HN 1.909 nan 8.310 nan 0.000 0.505 338 G N 1.781 110.642 108.800 0.101 0.000 2.148 338 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.254 338 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.254 338 G C 0.048 174.966 174.900 0.030 0.000 0.981 338 G CA -0.007 45.126 45.100 0.056 0.000 0.670 338 G HN 0.574 nan 8.290 nan 0.000 0.528 339 R N -0.236 120.307 120.500 0.072 0.000 2.347 339 R HA 0.475 4.815 4.340 -0.001 0.000 0.304 339 R C 0.531 176.779 176.300 -0.086 0.000 1.072 339 R CA -0.074 55.982 56.100 -0.073 0.000 0.980 339 R CB 0.710 30.930 30.300 -0.133 0.000 0.986 339 R HN 0.430 nan 8.270 nan 0.000 0.448 340 M N 3.558 123.042 119.600 -0.194 0.000 2.238 340 M HA 0.298 4.778 4.480 -0.001 0.000 0.350 340 M C -1.503 174.614 176.300 -0.304 0.000 1.138 340 M CA -0.539 54.692 55.300 -0.115 0.000 1.040 340 M CB 0.888 33.444 32.600 -0.073 0.000 1.639 340 M HN 0.418 nan 8.290 nan 0.000 0.451 341 Y N 3.378 123.638 120.300 -0.067 0.000 2.360 341 Y HA 0.702 5.251 4.550 -0.001 0.000 0.337 341 Y C -0.472 175.298 175.900 -0.217 0.000 1.039 341 Y CA -0.686 57.338 58.100 -0.126 0.000 1.109 341 Y CB 1.866 40.231 38.460 -0.159 0.000 1.201 341 Y HN 0.470 nan 8.280 nan 0.000 0.458 342 V N 4.913 124.755 119.914 -0.120 0.000 2.817 342 V HA 0.469 4.588 4.120 -0.001 0.000 0.303 342 V C -1.461 174.505 176.094 -0.214 0.000 1.151 342 V CA -1.168 60.987 62.300 -0.241 0.000 0.929 342 V CB 1.080 32.796 31.823 -0.180 0.000 1.030 342 V HN 0.644 nan 8.190 nan 0.000 0.427 343 F N 7.452 127.340 119.950 -0.103 0.000 2.456 343 F HA 0.567 5.093 4.527 -0.001 0.000 0.358 343 F C 0.617 176.311 175.800 -0.176 0.000 1.095 343 F CA -0.124 57.820 58.000 -0.094 0.000 1.216 343 F CB 1.096 40.067 39.000 -0.048 0.000 1.125 343 F HN 0.258 nan 8.300 nan 0.000 0.549 344 M N 4.332 123.947 119.600 0.025 0.000 2.572 344 M HA 0.382 4.861 4.480 -0.001 0.000 0.299 344 M C -0.588 175.837 176.300 0.210 0.000 1.205 344 M CA -0.634 54.581 55.300 -0.142 0.000 0.876 344 M CB 2.477 34.577 32.600 -0.833 0.000 1.728 344 M HN 0.635 nan 8.290 nan 0.000 0.458 345 H N -0.316 118.798 119.070 0.072 0.000 2.961 345 H HA 0.681 5.237 4.556 -0.001 0.000 0.371 345 H C -3.284 171.686 175.328 -0.596 0.000 1.190 345 H CA -1.804 54.163 56.048 -0.136 0.000 1.138 345 H CB 1.816 31.551 29.762 -0.045 0.000 1.816 345 H HN 0.279 nan 8.280 nan 0.000 0.551 346 P HA 0.076 nan 4.420 nan 0.000 0.282 346 P C -0.465 176.577 177.300 -0.430 0.000 1.287 346 P CA -0.097 62.277 63.100 -1.210 0.000 0.792 346 P CB 0.732 31.702 31.700 -1.217 0.000 1.163 347 D N -2.552 117.654 120.400 -0.322 0.000 2.772 347 D HA -0.127 4.512 4.640 -0.001 0.000 0.233 347 D C 0.726 176.984 176.300 -0.071 0.000 1.143 347 D CA 1.336 55.261 54.000 -0.125 0.000 0.700 347 D CB -1.959 38.802 40.800 -0.064 0.000 1.076 347 D HN 0.645 nan 8.370 nan 0.000 0.430 348 G N 0.506 109.235 108.800 -0.119 0.000 2.432 348 G HA2 0.333 4.292 3.960 -0.001 0.000 0.239 348 G HA3 0.333 4.292 3.960 -0.001 0.000 0.239 348 G C 0.507 175.391 174.900 -0.026 0.000 1.291 348 G CA 0.377 45.424 45.100 -0.088 0.000 0.863 348 G HN 0.457 nan 8.290 nan 0.000 0.560 349 K N 0.135 120.515 120.400 -0.034 0.000 2.614 349 K HA 0.484 4.804 4.320 -0.001 0.000 0.293 349 K C -0.958 175.649 176.600 0.013 0.000 1.045 349 K CA -1.056 55.242 56.287 0.019 0.000 0.880 349 K CB 0.869 33.373 32.500 0.007 0.000 1.552 349 K HN 0.314 nan 8.250 nan 0.000 0.404 350 E N 0.160 120.398 120.200 0.062 0.000 2.558 350 E HA 0.207 4.557 4.350 -0.001 0.000 0.255 350 E C 0.754 177.371 176.600 0.028 0.000 0.968 350 E CA 2.303 58.750 56.400 0.077 0.000 0.939 350 E CB -0.185 29.566 29.700 0.085 0.000 0.921 350 E HN 0.847 nan 8.360 nan 0.000 0.477 351 G N 2.976 111.816 108.800 0.067 0.000 2.179 351 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 351 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 351 G C 0.724 175.451 174.900 -0.289 0.000 0.990 351 G CA 0.569 45.659 45.100 -0.016 0.000 0.646 351 G HN 0.903 nan 8.290 nan 0.000 0.517 352 T N -1.597 112.701 114.554 -0.426 0.000 3.134 352 T HA 0.234 4.584 4.350 -0.001 0.000 0.260 352 T C 1.769 176.128 174.700 -0.569 0.000 1.027 352 T CA 0.873 62.334 62.100 -1.064 0.000 0.913 352 T CB -0.493 67.670 68.868 -1.175 0.000 1.046 352 T HN 0.724 nan 8.240 nan 0.000 0.553 353 H N 1.204 120.065 119.070 -0.349 0.000 2.546 353 H HA 0.219 4.774 4.556 -0.001 0.000 0.277 353 H C 0.919 176.204 175.328 -0.071 0.000 1.004 353 H CA 0.460 56.356 56.048 -0.253 0.000 1.231 353 H CB -0.111 29.111 29.762 -0.900 0.000 1.382 353 H HN 0.410 nan 8.280 nan 0.000 0.580 354 K N 0.262 120.452 120.400 -0.349 0.000 2.414 354 K HA 0.153 4.473 4.320 -0.001 0.000 0.204 354 K C -0.612 175.970 176.600 -0.030 0.000 1.026 354 K CA -0.541 55.575 56.287 -0.286 0.000 1.108 354 K CB 0.511 32.731 32.500 -0.467 0.000 0.855 354 K HN -0.067 nan 8.250 nan 0.000 0.517 355 F N 2.536 122.278 119.950 -0.348 0.000 2.518 355 F HA 0.124 4.650 4.527 -0.001 0.000 0.359 355 F C -1.742 173.871 175.800 -0.313 0.000 1.118 355 F CA -2.818 54.933 58.000 -0.415 0.000 1.287 355 F CB -0.116 38.391 39.000 -0.822 0.000 1.132 355 F HN -0.082 nan 8.300 nan 0.000 0.587 356 P HA 0.073 nan 4.420 nan 0.000 0.267 356 P C -1.040 176.193 177.300 -0.111 0.000 1.201 356 P CA -0.199 62.806 63.100 -0.158 0.000 0.775 356 P CB 0.377 31.967 31.700 -0.183 0.000 0.854 357 A N 2.576 125.290 122.820 -0.176 0.000 2.491 357 A HA 0.360 4.679 4.320 -0.001 0.000 0.261 357 A C 1.520 179.137 177.584 0.054 0.000 1.101 357 A CA 0.451 52.468 52.037 -0.034 0.000 0.772 357 A CB -0.442 18.456 19.000 -0.168 0.000 1.043 357 A HN 0.595 nan 8.150 nan 0.000 0.501 358 A N 2.741 125.668 122.820 0.179 0.000 1.897 358 A HA 0.149 4.469 4.320 -0.001 0.000 0.215 358 A C 0.861 178.630 177.584 0.308 0.000 1.181 358 A CA 1.306 53.479 52.037 0.228 0.000 0.620 358 A CB -0.058 19.100 19.000 0.263 0.000 0.821 358 A HN 0.840 nan 8.150 nan 0.000 0.443 359 E N -1.751 118.677 120.200 0.379 0.000 2.429 359 E HA 0.594 4.944 4.350 -0.001 0.000 0.276 359 E C -1.599 175.198 176.600 0.328 0.000 0.953 359 E CA -0.739 55.877 56.400 0.361 0.000 0.787 359 E CB 1.940 31.923 29.700 0.472 0.000 1.307 359 E HN 0.271 nan 8.360 nan 0.000 0.458 360 I N 1.341 122.105 120.570 0.323 0.000 2.336 360 I HA 0.324 4.493 4.170 -0.001 0.000 0.292 360 I C -0.818 175.524 176.117 0.376 0.000 0.991 360 I CA -0.684 60.791 61.300 0.292 0.000 1.227 360 I CB 0.620 38.733 38.000 0.188 0.000 1.366 360 I HN 0.228 nan 8.210 nan 0.000 0.466 361 W N 5.402 126.681 121.300 -0.035 0.000 2.496 361 W HA 0.551 5.210 4.660 -0.001 0.000 0.327 361 W C -0.561 175.855 176.519 -0.171 0.000 1.086 361 W CA -1.043 56.235 57.345 -0.112 0.000 1.222 361 W CB 1.122 30.502 29.460 -0.132 0.000 1.304 361 W HN 0.005 nan 8.180 nan 0.000 0.547 362 V N 5.730 125.626 119.914 -0.031 0.000 2.357 362 V HA 0.400 4.520 4.120 -0.001 0.000 0.284 362 V C -0.010 175.958 176.094 -0.210 0.000 1.018 362 V CA -0.873 61.251 62.300 -0.294 0.000 0.841 362 V CB 0.930 32.546 31.823 -0.344 0.000 0.991 362 V HN 0.329 nan 8.190 nan 0.000 0.437 363 M N 3.570 123.047 119.600 -0.205 0.000 2.294 363 M HA 0.435 4.914 4.480 -0.001 0.000 0.335 363 M C -0.467 175.775 176.300 -0.098 0.000 1.079 363 M CA -0.642 54.620 55.300 -0.063 0.000 0.982 363 M CB 1.569 34.218 32.600 0.082 0.000 1.651 363 M HN 0.572 nan 8.290 nan 0.000 0.437 364 D N 2.596 122.944 120.400 -0.086 0.000 2.336 364 D HA 0.113 4.753 4.640 -0.001 0.000 0.249 364 D C 0.938 177.168 176.300 -0.117 0.000 1.213 364 D CA 0.141 54.081 54.000 -0.101 0.000 0.870 364 D CB 1.181 41.916 40.800 -0.108 0.000 1.076 364 D HN 0.759 nan 8.370 nan 0.000 0.483 365 T N 0.672 115.162 114.554 -0.106 0.000 3.085 365 T HA -0.022 4.327 4.350 -0.001 0.000 0.263 365 T C 1.777 176.349 174.700 -0.214 0.000 1.127 365 T CA 1.244 63.260 62.100 -0.141 0.000 1.103 365 T CB 0.078 68.822 68.868 -0.207 0.000 0.921 365 T HN 0.369 nan 8.240 nan 0.000 0.510 366 K N 1.891 122.190 120.400 -0.167 0.000 2.044 366 K HA 0.080 4.399 4.320 -0.001 0.000 0.204 366 K C 2.565 179.032 176.600 -0.222 0.000 1.045 366 K CA 1.597 57.787 56.287 -0.160 0.000 0.951 366 K CB -1.562 30.880 32.500 -0.097 0.000 0.738 366 K HN 0.664 nan 8.250 nan 0.000 0.443 367 T N -1.855 112.574 114.554 -0.209 0.000 3.067 367 T HA 0.070 4.419 4.350 -0.001 0.000 0.261 367 T C 0.769 175.279 174.700 -0.316 0.000 1.110 367 T CA 0.945 62.916 62.100 -0.214 0.000 1.113 367 T CB -0.323 68.454 68.868 -0.151 0.000 0.917 367 T HN 0.547 nan 8.240 nan 0.000 0.499 368 K N 0.769 120.899 120.400 -0.450 0.000 3.129 368 K HA -0.126 4.194 4.320 -0.001 0.000 0.273 368 K C -0.582 175.846 176.600 -0.287 0.000 1.123 368 K CA 0.453 56.288 56.287 -0.753 0.000 0.800 368 K CB -1.164 30.638 32.500 -1.164 0.000 1.238 368 K HN 0.516 nan 8.250 nan 0.000 0.492 369 Q N 0.480 120.189 119.800 -0.152 0.000 2.387 369 Q HA 0.334 4.674 4.340 -0.001 0.000 0.273 369 Q C -0.320 175.647 176.000 -0.055 0.000 1.089 369 Q CA -0.839 54.919 55.803 -0.075 0.000 0.824 369 Q CB 1.991 30.668 28.738 -0.103 0.000 1.367 369 Q HN 0.211 nan 8.270 nan 0.000 0.443 370 R N 0.885 121.338 120.500 -0.078 0.000 2.389 370 R HA 0.179 4.518 4.340 -0.001 0.000 0.295 370 R C 0.808 177.004 176.300 -0.173 0.000 1.075 370 R CA 0.119 56.132 56.100 -0.145 0.000 1.005 370 R CB 0.412 30.534 30.300 -0.297 0.000 0.987 370 R HN 0.548 nan 8.270 nan 0.000 0.452 371 V N 0.804 120.620 119.914 -0.163 0.000 3.635 371 V HA 0.515 4.635 4.120 -0.001 0.000 0.266 371 V C 0.229 176.233 176.094 -0.150 0.000 1.316 371 V CA 0.599 62.811 62.300 -0.146 0.000 1.060 371 V CB 0.266 32.016 31.823 -0.122 0.000 0.820 371 V HN 0.680 nan 8.190 nan 0.000 0.447 372 A N 1.302 124.018 122.820 -0.174 0.000 2.606 372 A HA 0.913 5.233 4.320 -0.001 0.000 0.293 372 A C -0.740 176.729 177.584 -0.192 0.000 1.082 372 A CA -0.870 51.076 52.037 -0.152 0.000 0.685 372 A CB 1.608 20.556 19.000 -0.088 0.000 1.284 372 A HN 0.645 nan 8.150 nan 0.000 0.408 373 R N 0.704 121.103 120.500 -0.168 0.000 2.548 373 R HA 0.776 5.115 4.340 -0.001 0.000 0.280 373 R C -1.306 174.992 176.300 -0.004 0.000 1.061 373 R CA -0.514 55.513 56.100 -0.121 0.000 0.915 373 R CB 1.091 31.162 30.300 -0.382 0.000 1.210 373 R HN 1.132 nan 8.270 nan 0.000 0.442 374 I N -1.857 118.767 120.570 0.090 0.000 3.074 374 I HA 0.640 4.810 4.170 -0.001 0.000 0.310 374 I C -2.768 173.446 176.117 0.162 0.000 1.153 374 I CA -3.391 57.974 61.300 0.107 0.000 0.993 374 I CB 2.496 40.556 38.000 0.100 0.000 1.237 374 I HN 0.329 nan 8.210 nan 0.000 0.443 375 P HA 0.100 nan 4.420 nan 0.000 0.265 375 P C 0.583 177.997 177.300 0.190 0.000 1.187 375 P CA 0.188 63.394 63.100 0.175 0.000 0.766 375 P CB 0.703 32.492 31.700 0.147 0.000 0.820 376 G N 2.527 111.432 108.800 0.175 0.000 2.744 376 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.211 376 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.211 376 G C 0.406 175.352 174.900 0.077 0.000 1.146 376 G CA -0.247 44.939 45.100 0.144 0.000 0.787 376 G HN 0.516 nan 8.290 nan 0.000 0.534 377 R N 0.297 120.846 120.500 0.081 0.000 3.627 377 R HA -0.161 4.179 4.340 -0.001 0.000 0.281 377 R C -0.190 176.092 176.300 -0.029 0.000 1.140 377 R CA 0.601 56.727 56.100 0.044 0.000 0.761 377 R CB -1.910 28.442 30.300 0.088 0.000 1.181 377 R HN 0.389 nan 8.270 nan 0.000 0.472 378 D N -2.812 117.552 120.400 -0.060 0.000 2.882 378 D HA -0.214 4.425 4.640 -0.001 0.000 0.229 378 D C 0.319 176.495 176.300 -0.207 0.000 1.167 378 D CA 1.643 55.571 54.000 -0.121 0.000 0.759 378 D CB -1.033 39.707 40.800 -0.100 0.000 1.088 378 D HN 0.677 nan 8.370 nan 0.000 0.425 379 A N -0.310 122.318 122.820 -0.319 0.000 2.407 379 A HA 0.485 4.804 4.320 -0.001 0.000 0.248 379 A C 1.362 178.484 177.584 -0.770 0.000 1.082 379 A CA -0.055 51.676 52.037 -0.510 0.000 0.785 379 A CB 0.523 19.176 19.000 -0.579 0.000 1.020 379 A HN 0.259 nan 8.150 nan 0.000 0.489 380 L N 0.539 121.491 121.223 -0.452 0.000 2.685 380 L HA 0.202 4.542 4.340 -0.001 0.000 0.235 380 L C 0.526 177.491 176.870 0.158 0.000 1.070 380 L CA 0.418 55.160 54.840 -0.163 0.000 0.888 380 L CB 0.422 42.509 42.059 0.046 0.000 1.203 380 L HN 0.602 nan 8.230 nan 0.000 0.499 381 S N 0.268 116.098 115.700 0.216 0.000 2.569 381 S HA 0.800 5.269 4.470 -0.001 0.000 0.280 381 S C -0.650 174.207 174.600 0.428 0.000 1.111 381 S CA -0.650 57.772 58.200 0.370 0.000 0.887 381 S CB 2.476 65.760 63.200 0.140 0.000 1.095 381 S HN 0.158 nan 8.310 nan 0.000 0.476 382 M N 0.042 119.813 119.600 0.284 0.000 2.716 382 M HA 0.862 5.341 4.480 -0.001 0.000 0.278 382 M C -0.934 175.417 176.300 0.085 0.000 1.281 382 M CA -0.567 54.830 55.300 0.162 0.000 0.814 382 M CB 2.067 34.673 32.600 0.009 0.000 1.719 382 M HN 0.511 nan 8.290 nan 0.000 0.457 383 T N 0.518 115.116 114.554 0.073 0.000 2.889 383 T HA 0.688 5.037 4.350 -0.001 0.000 0.315 383 T C -1.922 172.867 174.700 0.149 0.000 1.291 383 T CA -0.651 61.511 62.100 0.103 0.000 1.028 383 T CB 1.654 70.596 68.868 0.122 0.000 1.235 383 T HN 0.611 nan 8.240 nan 0.000 0.491 384 I N 3.032 123.681 120.570 0.133 0.000 2.474 384 I HA 0.434 4.604 4.170 -0.001 0.000 0.294 384 I C -0.201 175.933 176.117 0.028 0.000 1.005 384 I CA -0.704 60.635 61.300 0.065 0.000 1.113 384 I CB 1.860 39.859 38.000 -0.001 0.000 1.289 384 I HN 0.714 nan 8.210 nan 0.000 0.436 385 D N 5.649 125.930 120.400 -0.198 0.000 2.392 385 D HA 0.166 4.805 4.640 -0.001 0.000 0.228 385 D C 0.621 176.782 176.300 -0.231 0.000 1.074 385 D CA -0.354 53.378 54.000 -0.447 0.000 0.838 385 D CB 1.584 41.632 40.800 -1.254 0.000 1.067 385 D HN 0.363 nan 8.370 nan 0.000 0.511 386 Q N 2.413 122.128 119.800 -0.141 0.000 2.224 386 Q HA -0.139 4.201 4.340 -0.001 0.000 0.203 386 Q C 1.366 177.311 176.000 -0.091 0.000 0.970 386 Q CA 1.189 56.928 55.803 -0.107 0.000 0.865 386 Q CB 0.128 28.800 28.738 -0.110 0.000 0.922 386 Q HN 0.542 nan 8.270 nan 0.000 0.445 387 Q N -0.012 119.720 119.800 -0.113 0.000 2.245 387 Q HA 0.000 4.340 4.340 -0.001 0.000 0.201 387 Q C 1.216 177.176 176.000 -0.067 0.000 0.955 387 Q CA 0.972 56.729 55.803 -0.077 0.000 0.870 387 Q CB 0.289 28.986 28.738 -0.068 0.000 0.945 387 Q HN 0.067 nan 8.270 nan 0.000 0.461 388 R N 0.072 120.498 120.500 -0.123 0.000 2.437 388 R HA 0.229 4.569 4.340 -0.001 0.000 0.257 388 R C -0.717 175.550 176.300 -0.056 0.000 0.927 388 R CA -0.060 55.990 56.100 -0.083 0.000 1.078 388 R CB 0.402 30.636 30.300 -0.110 0.000 1.161 388 R HN 0.119 nan 8.270 nan 0.000 0.529 389 N N 0.972 119.652 118.700 -0.034 0.000 2.708 389 N HA -0.200 4.539 4.740 -0.001 0.000 0.255 389 N C -1.093 174.394 175.510 -0.038 0.000 1.046 389 N CA 0.906 53.978 53.050 0.038 0.000 0.715 389 N CB -1.231 37.303 38.487 0.077 0.000 0.895 389 N HN 0.232 nan 8.380 nan 0.000 0.545 390 L N -0.164 120.996 121.223 -0.105 0.000 2.341 390 L HA 0.672 5.012 4.340 -0.001 0.000 0.267 390 L C 0.278 177.132 176.870 -0.028 0.000 1.009 390 L CA -0.704 54.096 54.840 -0.066 0.000 0.819 390 L CB 2.238 44.230 42.059 -0.112 0.000 1.323 390 L HN 0.163 nan 8.230 nan 0.000 0.425 391 M N 2.971 122.597 119.600 0.043 0.000 2.326 391 M HA 0.558 5.038 4.480 -0.001 0.000 0.306 391 M C -1.927 174.494 176.300 0.202 0.000 1.054 391 M CA -0.478 54.849 55.300 0.046 0.000 0.922 391 M CB 1.866 34.343 32.600 -0.205 0.000 1.632 391 M HN 0.467 nan 8.290 nan 0.000 0.436 392 L N 3.815 125.140 121.223 0.170 0.000 2.322 392 L HA 0.694 5.033 4.340 -0.001 0.000 0.279 392 L C 0.197 177.165 176.870 0.164 0.000 1.036 392 L CA -0.659 54.244 54.840 0.105 0.000 0.807 392 L CB 1.880 43.868 42.059 -0.117 0.000 1.226 392 L HN 0.820 nan 8.230 nan 0.000 0.433 393 T N 0.607 115.299 114.554 0.229 0.000 2.930 393 T HA 0.775 5.125 4.350 -0.001 0.000 0.290 393 T C -1.003 173.772 174.700 0.124 0.000 1.052 393 T CA -0.795 61.463 62.100 0.264 0.000 1.017 393 T CB 2.200 71.319 68.868 0.418 0.000 1.137 393 T HN 0.374 nan 8.240 nan 0.000 0.511 394 L N 1.971 123.244 121.223 0.083 0.000 2.505 394 L HA 0.575 4.914 4.340 -0.001 0.000 0.266 394 L C -0.592 176.243 176.870 -0.059 0.000 0.954 394 L CA -0.333 54.505 54.840 -0.003 0.000 0.852 394 L CB 2.101 44.155 42.059 -0.009 0.000 1.282 394 L HN 0.885 nan 8.230 nan 0.000 0.403 395 D N 1.955 122.309 120.400 -0.078 0.000 2.363 395 D HA 0.403 5.043 4.640 -0.001 0.000 0.214 395 D C 1.097 177.334 176.300 -0.105 0.000 1.093 395 D CA 0.575 54.511 54.000 -0.107 0.000 0.837 395 D CB 0.821 41.564 40.800 -0.095 0.000 0.948 395 D HN 0.932 nan 8.370 nan 0.000 0.507 396 G N -0.832 107.908 108.800 -0.101 0.000 2.391 396 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.204 396 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.204 396 G C 1.080 175.933 174.900 -0.078 0.000 1.012 396 G CA 0.050 45.084 45.100 -0.110 0.000 0.651 396 G HN 0.760 nan 8.290 nan 0.000 0.494 397 G N -0.258 108.503 108.800 -0.064 0.000 2.599 397 G HA2 0.344 4.303 3.960 -0.001 0.000 0.196 397 G HA3 0.344 4.303 3.960 -0.001 0.000 0.196 397 G C 0.118 174.986 174.900 -0.053 0.000 1.148 397 G CA 0.587 45.662 45.100 -0.043 0.000 0.809 397 G HN 0.467 nan 8.290 nan 0.000 0.764 398 N N 0.447 119.106 118.700 -0.068 0.000 2.269 398 N HA 0.550 5.289 4.740 -0.001 0.000 0.304 398 N C -1.374 174.084 175.510 -0.087 0.000 1.072 398 N CA -0.267 52.732 53.050 -0.084 0.000 0.802 398 N CB 3.057 41.502 38.487 -0.069 0.000 1.348 398 N HN -0.143 nan 8.380 nan 0.000 0.484 399 V N 2.151 121.994 119.914 -0.118 0.000 2.417 399 V HA 0.325 4.444 4.120 -0.001 0.000 0.291 399 V C -0.204 175.838 176.094 -0.086 0.000 1.024 399 V CA -0.869 61.370 62.300 -0.102 0.000 0.861 399 V CB 1.277 33.006 31.823 -0.156 0.000 0.985 399 V HN 0.551 nan 8.190 nan 0.000 0.436 400 N N 3.335 122.011 118.700 -0.039 0.000 2.430 400 N HA 0.500 5.240 4.740 -0.001 0.000 0.292 400 N C -0.842 174.607 175.510 -0.102 0.000 1.051 400 N CA -0.350 52.640 53.050 -0.099 0.000 0.917 400 N CB 2.519 40.972 38.487 -0.056 0.000 1.164 400 N HN 0.366 nan 8.380 nan 0.000 0.484 401 V N 3.078 122.875 119.914 -0.194 0.000 2.370 401 V HA 0.354 4.474 4.120 -0.001 0.000 0.283 401 V C -0.873 175.089 176.094 -0.221 0.000 1.023 401 V CA -0.576 61.669 62.300 -0.091 0.000 0.857 401 V CB -0.042 31.796 31.823 0.025 0.000 0.985 401 V HN 0.503 nan 8.190 nan 0.000 0.443 402 Y N 1.800 122.122 120.300 0.036 0.000 2.393 402 Y HA 0.471 5.020 4.550 -0.001 0.000 0.341 402 Y C 0.121 176.026 175.900 0.008 0.000 0.988 402 Y CA -1.002 57.113 58.100 0.024 0.000 1.078 402 Y CB 1.659 40.125 38.460 0.010 0.000 1.203 402 Y HN 0.670 nan 8.280 nan 0.000 0.453 403 D N 3.836 124.332 120.400 0.160 0.000 2.295 403 D HA 0.183 4.823 4.640 -0.001 0.000 0.248 403 D C 0.133 176.476 176.300 0.072 0.000 1.154 403 D CA -0.210 53.844 54.000 0.090 0.000 0.857 403 D CB 0.645 41.488 40.800 0.072 0.000 1.117 403 D HN 0.583 nan 8.370 nan 0.000 0.468 404 I N 0.995 121.563 120.570 -0.002 0.000 3.762 404 I HA 0.207 4.376 4.170 -0.001 0.000 0.333 404 I C 0.987 177.024 176.117 -0.133 0.000 1.566 404 I CA -0.468 60.798 61.300 -0.056 0.000 1.129 404 I CB 0.219 38.113 38.000 -0.177 0.000 1.218 404 I HN 0.212 nan 8.210 nan 0.000 0.456 405 S N -0.569 115.090 115.700 -0.068 0.000 2.481 405 S HA 0.112 4.582 4.470 -0.001 0.000 0.231 405 S C 0.862 175.430 174.600 -0.054 0.000 0.996 405 S CA 0.283 58.445 58.200 -0.064 0.000 0.942 405 S CB -0.212 62.986 63.200 -0.003 0.000 0.768 405 S HN 0.563 nan 8.310 nan 0.000 0.520 406 Q N 0.334 120.113 119.800 -0.036 0.000 2.416 406 Q HA 0.452 4.791 4.340 -0.001 0.000 0.279 406 Q C -2.293 173.695 176.000 -0.020 0.000 1.101 406 Q CA -2.377 53.412 55.803 -0.023 0.000 0.830 406 Q CB 0.817 29.553 28.738 -0.003 0.000 1.402 406 Q HN -0.026 nan 8.270 nan 0.000 0.445 407 P HA -0.156 nan 4.420 nan 0.000 0.216 407 P C -0.148 177.145 177.300 -0.012 0.000 1.153 407 P CA 1.316 64.394 63.100 -0.036 0.000 0.858 407 P CB 0.401 32.070 31.700 -0.051 0.000 0.789 408 E N 0.173 120.374 120.200 0.001 0.000 2.194 408 E HA 0.174 4.523 4.350 -0.001 0.000 0.284 408 E C -2.266 174.371 176.600 0.063 0.000 1.035 408 E CA -2.644 53.769 56.400 0.023 0.000 0.836 408 E CB 0.516 30.224 29.700 0.013 0.000 1.070 408 E HN 0.046 nan 8.360 nan 0.000 0.401 409 P HA 0.068 nan 4.420 nan 0.000 0.271 409 P C -1.132 176.285 177.300 0.196 0.000 1.218 409 P CA -0.073 63.108 63.100 0.134 0.000 0.780 409 P CB 0.558 32.289 31.700 0.052 0.000 0.901 410 K N 2.324 122.859 120.400 0.226 0.000 2.323 410 K HA 0.364 4.683 4.320 -0.001 0.000 0.259 410 K C -0.610 176.106 176.600 0.193 0.000 0.947 410 K CA -1.047 55.352 56.287 0.187 0.000 0.819 410 K CB 1.585 34.145 32.500 0.100 0.000 1.109 410 K HN 0.349 nan 8.250 nan 0.000 0.429 411 L N 4.692 125.977 121.223 0.104 0.000 2.361 411 L HA 0.117 4.456 4.340 -0.001 0.000 0.278 411 L C 0.705 177.495 176.870 -0.132 0.000 1.113 411 L CA 0.423 55.134 54.840 -0.215 0.000 0.849 411 L CB 0.082 42.014 42.059 -0.212 0.000 1.155 411 L HN 0.676 nan 8.230 nan 0.000 0.452 412 L N 4.839 125.969 121.223 -0.155 0.000 2.200 412 L HA 0.280 4.620 4.340 -0.001 0.000 0.200 412 L C 0.866 177.696 176.870 -0.067 0.000 1.072 412 L CA 0.241 55.044 54.840 -0.060 0.000 0.787 412 L CB -0.346 41.713 42.059 0.000 0.000 0.957 412 L HN 0.769 nan 8.230 nan 0.000 0.459 413 R N -1.420 119.016 120.500 -0.106 0.000 2.752 413 R HA 0.468 4.808 4.340 -0.001 0.000 0.277 413 R C -1.523 174.708 176.300 -0.115 0.000 1.024 413 R CA -0.728 55.321 56.100 -0.083 0.000 0.866 413 R CB 1.289 31.567 30.300 -0.036 0.000 1.278 413 R HN -0.305 nan 8.270 nan 0.000 0.473 414 T N 1.519 116.020 114.554 -0.088 0.000 2.848 414 T HA 0.502 4.851 4.350 -0.001 0.000 0.285 414 T C -0.299 174.351 174.700 -0.083 0.000 0.995 414 T CA -0.642 61.403 62.100 -0.092 0.000 0.970 414 T CB 1.074 69.895 68.868 -0.079 0.000 0.976 414 T HN 0.377 nan 8.240 nan 0.000 0.441 415 I N 3.474 123.976 120.570 -0.113 0.000 2.307 415 I HA 0.256 4.425 4.170 -0.001 0.000 0.289 415 I C 0.353 176.378 176.117 -0.154 0.000 1.021 415 I CA -0.761 60.446 61.300 -0.154 0.000 1.224 415 I CB 0.770 38.602 38.000 -0.281 0.000 1.376 415 I HN 0.419 nan 8.210 nan 0.000 0.470 416 E N 4.984 125.124 120.200 -0.100 0.000 2.283 416 E HA 0.285 4.634 4.350 -0.001 0.000 0.278 416 E C 0.890 177.452 176.600 -0.065 0.000 1.027 416 E CA -0.155 56.201 56.400 -0.073 0.000 0.843 416 E CB 1.467 31.140 29.700 -0.045 0.000 1.062 416 E HN 0.880 nan 8.360 nan 0.000 0.401 417 G N 2.296 111.066 108.800 -0.051 0.000 2.198 417 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 417 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 417 G C 0.896 175.810 174.900 0.024 0.000 1.042 417 G CA 0.402 45.495 45.100 -0.013 0.000 0.791 417 G HN 0.614 nan 8.290 nan 0.000 0.502 418 A N -1.361 121.428 122.820 -0.051 0.000 2.066 418 A HA 0.682 5.001 4.320 -0.001 0.000 0.218 418 A C 1.517 179.282 177.584 0.300 0.000 1.157 418 A CA 2.136 54.155 52.037 -0.030 0.000 0.670 418 A CB 0.032 18.823 19.000 -0.348 0.000 0.804 418 A HN 2.401 nan 8.150 nan 0.000 0.453 419 A N -1.858 121.069 122.820 0.177 0.000 2.601 419 A HA 0.608 4.927 4.320 -0.001 0.000 0.291 419 A C 0.068 177.706 177.584 0.091 0.000 1.075 419 A CA -0.096 52.059 52.037 0.195 0.000 0.671 419 A CB 0.209 19.262 19.000 0.088 0.000 1.277 419 A HN 0.078 nan 8.150 nan 0.000 0.417 420 E N -0.294 119.953 120.200 0.078 0.000 2.166 420 E HA 0.343 4.693 4.350 -0.001 0.000 0.192 420 E C 0.487 177.087 176.600 0.000 0.000 0.967 420 E CA 0.960 57.385 56.400 0.041 0.000 0.840 420 E CB 0.437 30.174 29.700 0.061 0.000 0.795 420 E HN 0.881 nan 8.360 nan 0.000 0.470 421 A N 1.248 124.056 122.820 -0.020 0.000 3.124 421 A HA 0.293 4.613 4.320 -0.001 0.000 0.295 421 A C -0.803 176.718 177.584 -0.104 0.000 1.199 421 A CA -0.428 51.571 52.037 -0.064 0.000 0.845 421 A CB 0.997 19.980 19.000 -0.029 0.000 1.381 421 A HN -0.004 nan 8.150 nan 0.000 0.537 422 S N 1.050 116.682 115.700 -0.114 0.000 2.473 422 S HA 0.708 5.178 4.470 -0.001 0.000 0.307 422 S C 0.192 174.687 174.600 -0.175 0.000 1.094 422 S CA -0.494 57.626 58.200 -0.134 0.000 1.070 422 S CB 0.748 63.896 63.200 -0.086 0.000 1.019 422 S HN 0.575 nan 8.310 nan 0.000 0.480 423 L N 3.743 124.832 121.223 -0.223 0.000 3.014 423 L HA 0.463 4.802 4.340 -0.001 0.000 0.263 423 L C 0.322 177.098 176.870 -0.156 0.000 1.207 423 L CA 0.011 54.696 54.840 -0.258 0.000 1.017 423 L CB 0.320 42.085 42.059 -0.489 0.000 1.360 423 L HN 0.626 nan 8.230 nan 0.000 0.560 424 Q N 0.944 120.679 119.800 -0.107 0.000 2.281 424 Q HA 0.451 4.790 4.340 -0.001 0.000 0.263 424 Q C -2.034 173.951 176.000 -0.025 0.000 0.989 424 Q CA -0.158 55.615 55.803 -0.050 0.000 0.852 424 Q CB 3.554 32.260 28.738 -0.053 0.000 1.337 424 Q HN -0.064 nan 8.270 nan 0.000 0.418 425 V N 3.615 123.525 119.914 -0.006 0.000 2.823 425 V HA 0.647 4.767 4.120 -0.001 0.000 0.312 425 V C -1.669 174.419 176.094 -0.010 0.000 1.072 425 V CA -0.130 62.158 62.300 -0.019 0.000 0.937 425 V CB 2.370 34.153 31.823 -0.067 0.000 1.013 425 V HN 0.920 nan 8.190 nan 0.000 0.430 426 Q N 4.064 123.867 119.800 0.004 0.000 2.345 426 Q HA 0.489 4.828 4.340 -0.001 0.000 0.275 426 Q C -1.686 174.353 176.000 0.065 0.000 1.063 426 Q CA -0.474 55.369 55.803 0.067 0.000 0.819 426 Q CB 2.959 31.772 28.738 0.125 0.000 1.356 426 Q HN 0.709 nan 8.270 nan 0.000 0.418 427 F N 0.966 120.989 119.950 0.121 0.000 2.418 427 F HA 0.090 4.617 4.527 -0.001 0.000 0.341 427 F C 1.051 177.002 175.800 0.252 0.000 1.120 427 F CA -0.133 57.954 58.000 0.145 0.000 1.232 427 F CB 0.548 39.584 39.000 0.059 0.000 1.175 427 F HN 0.447 nan 8.300 nan 0.000 0.569 428 H N 4.836 124.181 119.070 0.457 0.000 3.004 428 H HA 0.070 4.625 4.556 -0.001 0.000 0.316 428 H C -2.155 173.326 175.328 0.256 0.000 1.014 428 H CA -1.461 54.827 56.048 0.400 0.000 1.454 428 H CB 0.750 30.727 29.762 0.358 0.000 1.472 428 H HN 0.226 nan 8.280 nan 0.000 0.571 429 P HA -0.013 nan 4.420 nan 0.000 0.268 429 P C -0.715 176.709 177.300 0.207 0.000 1.204 429 P CA -0.078 63.100 63.100 0.130 0.000 0.768 429 P CB 0.945 32.654 31.700 0.014 0.000 0.842 430 V N 3.138 123.126 119.914 0.123 0.000 2.495 430 V HA 0.580 4.699 4.120 -0.001 0.000 0.298 430 V C 1.119 177.241 176.094 0.047 0.000 1.031 430 V CA 0.578 62.934 62.300 0.093 0.000 0.871 430 V CB 0.674 32.539 31.823 0.069 0.000 0.988 430 V HN 1.060 nan 8.190 nan 0.000 0.432 431 G N 3.960 112.787 108.800 0.045 0.000 2.596 431 G HA2 0.148 4.107 3.960 -0.001 0.000 0.295 431 G HA3 0.148 4.107 3.960 -0.001 0.000 0.295 431 G C 1.029 175.942 174.900 0.021 0.000 1.240 431 G CA 0.591 45.707 45.100 0.027 0.000 0.985 431 G HN 2.366 nan 8.290 nan 0.000 0.555 432 G N -3.195 105.612 108.800 0.011 0.000 2.179 432 G HA2 0.023 3.982 3.960 -0.001 0.000 0.220 432 G HA3 0.023 3.982 3.960 -0.001 0.000 0.220 432 G C 0.833 175.741 174.900 0.013 0.000 0.990 432 G CA 1.361 46.466 45.100 0.009 0.000 0.646 432 G HN 1.930 nan 8.290 nan 0.000 0.517 433 T N 0.000 114.562 114.554 0.014 0.000 3.816 433 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 433 T CA 0.000 62.109 62.100 0.016 0.000 1.349 433 T CB 0.000 68.877 68.868 0.015 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658