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 1qpn_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLSDWELAAA RAAIARGLDE DLRYGPDVTT LATVPASATT TASLVTREAG DATA SEQUENCE VVAGLDVALL TLNEVLGTNG YRVLDRVEDG ARVPPGEALM TLEAQTRGLL DATA SEQUENCE TAERTMLNLV GHLSGIATAT AAWVDAVRGT KAKIRDTRKT LPGLRALQKY DATA SEQUENCE AVRTGGGVNH RLGLGDAALI KDNHVAAAGS VVDALRAVRN AAPDLPCEVE DATA SEQUENCE VDSLEQLDAV LPEKPELILL DNFAVWQTQT AVQRRDSRAP TVMLESSGGL DATA SEQUENCE SLQTAATYAE TGVDYLAVGA LTHSVRVLDI GLDM 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.149 45.100 0.082 0.000 0.502 3 L N 2.540 123.666 121.223 -0.161 0.000 2.367 3 L HA 0.419 4.759 4.340 -0.001 0.000 0.275 3 L C 1.410 178.203 176.870 -0.128 0.000 1.129 3 L CA -0.545 54.116 54.840 -0.299 0.000 0.839 3 L CB 1.259 43.108 42.059 -0.349 0.000 1.133 3 L HN 0.702 nan 8.230 nan 0.000 0.453 4 S N 0.089 115.735 115.700 -0.089 0.000 2.614 4 S HA 0.085 4.554 4.470 -0.001 0.000 0.265 4 S C 0.742 175.343 174.600 0.001 0.000 1.303 4 S CA -0.384 57.819 58.200 0.004 0.000 1.000 4 S CB 1.189 64.438 63.200 0.080 0.000 0.935 4 S HN 0.707 nan 8.310 nan 0.000 0.551 5 D N 0.337 120.769 120.400 0.053 0.000 2.182 5 D HA -0.203 4.436 4.640 -0.001 0.000 0.201 5 D C 1.517 177.893 176.300 0.127 0.000 0.986 5 D CA 1.223 55.261 54.000 0.063 0.000 0.847 5 D CB -0.507 40.336 40.800 0.072 0.000 0.942 5 D HN 0.783 nan 8.370 nan 0.000 0.467 6 W N 1.602 122.887 121.300 -0.025 0.000 2.381 6 W HA -0.126 4.533 4.660 -0.001 0.000 0.301 6 W C 1.444 177.943 176.519 -0.033 0.000 1.205 6 W CA 0.965 58.297 57.345 -0.022 0.000 1.285 6 W CB 0.081 29.534 29.460 -0.012 0.000 1.133 6 W HN -0.019 nan 8.180 nan 0.000 0.521 7 E N 0.807 120.764 120.200 -0.404 0.000 2.106 7 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 7 E C 2.100 178.453 176.600 -0.411 0.000 0.984 7 E CA 1.315 57.357 56.400 -0.597 0.000 0.806 7 E CB -0.428 29.012 29.700 -0.434 0.000 0.750 7 E HN 0.125 nan 8.360 nan 0.000 0.458 8 L N 0.661 121.738 121.223 -0.243 0.000 2.079 8 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 8 L C 2.121 178.906 176.870 -0.141 0.000 1.081 8 L CA 1.794 56.533 54.840 -0.169 0.000 0.752 8 L CB -0.487 41.516 42.059 -0.093 0.000 0.896 8 L HN 0.074 nan 8.230 nan 0.000 0.433 9 A N -1.194 121.556 122.820 -0.117 0.000 1.897 9 A HA -0.011 4.308 4.320 -0.001 0.000 0.215 9 A C 2.435 179.937 177.584 -0.137 0.000 1.181 9 A CA 1.372 53.373 52.037 -0.061 0.000 0.620 9 A CB -0.934 18.105 19.000 0.066 0.000 0.821 9 A HN 0.455 nan 8.150 nan 0.000 0.443 10 A N 0.124 122.749 122.820 -0.326 0.000 1.902 10 A HA 0.135 4.454 4.320 -0.001 0.000 0.217 10 A C 2.511 179.959 177.584 -0.226 0.000 1.181 10 A CA 2.163 53.984 52.037 -0.359 0.000 0.623 10 A CB -1.091 17.507 19.000 -0.669 0.000 0.818 10 A HN 1.038 nan 8.150 nan 0.000 0.443 11 A N -0.108 122.574 122.820 -0.231 0.000 1.873 11 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 11 A C 2.261 179.780 177.584 -0.108 0.000 1.193 11 A CA 1.768 53.708 52.037 -0.162 0.000 0.629 11 A CB -0.593 18.304 19.000 -0.171 0.000 0.826 11 A HN 0.551 nan 8.150 nan 0.000 0.447 12 R N -0.764 119.681 120.500 -0.093 0.000 2.096 12 R HA -0.160 4.179 4.340 -0.001 0.000 0.240 12 R C 2.514 178.785 176.300 -0.048 0.000 1.139 12 R CA 1.368 57.433 56.100 -0.058 0.000 0.952 12 R CB -0.563 29.713 30.300 -0.040 0.000 0.854 12 R HN 0.548 nan 8.270 nan 0.000 0.436 13 A N 1.145 123.934 122.820 -0.052 0.000 1.902 13 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 13 A C 2.374 179.933 177.584 -0.041 0.000 1.181 13 A CA 1.788 53.804 52.037 -0.035 0.000 0.623 13 A CB -0.627 18.357 19.000 -0.027 0.000 0.818 13 A HN 0.429 nan 8.150 nan 0.000 0.443 14 A N 0.477 123.261 122.820 -0.060 0.000 1.855 14 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 14 A C 2.130 179.685 177.584 -0.047 0.000 1.191 14 A CA 1.771 53.774 52.037 -0.057 0.000 0.613 14 A CB -0.817 18.140 19.000 -0.072 0.000 0.829 14 A HN 1.155 nan 8.150 nan 0.000 0.442 15 I N -1.288 119.252 120.570 -0.049 0.000 2.286 15 I HA -0.092 4.077 4.170 -0.001 0.000 0.248 15 I C 2.272 178.371 176.117 -0.030 0.000 1.115 15 I CA 1.797 63.073 61.300 -0.040 0.000 1.392 15 I CB -0.716 37.258 38.000 -0.043 0.000 1.065 15 I HN 0.185 nan 8.210 nan 0.000 0.418 16 A N 1.266 124.070 122.820 -0.028 0.000 1.877 16 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 16 A C 2.493 180.066 177.584 -0.018 0.000 1.186 16 A CA 1.804 53.828 52.037 -0.020 0.000 0.620 16 A CB -0.707 18.283 19.000 -0.018 0.000 0.822 16 A HN 0.531 nan 8.150 nan 0.000 0.443 17 R N -0.836 119.652 120.500 -0.020 0.000 2.081 17 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 17 R C 2.416 178.709 176.300 -0.013 0.000 1.131 17 R CA 1.155 57.245 56.100 -0.016 0.000 0.960 17 R CB -0.728 29.561 30.300 -0.018 0.000 0.856 17 R HN 0.531 nan 8.270 nan 0.000 0.436 18 G N 1.467 110.256 108.800 -0.019 0.000 2.446 18 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 18 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 18 G C 1.464 176.362 174.900 -0.004 0.000 1.168 18 G CA 0.614 45.706 45.100 -0.014 0.000 0.771 18 G HN 0.128 nan 8.290 nan 0.000 0.551 19 L N 0.331 121.549 121.223 -0.008 0.000 2.046 19 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 19 L C 2.548 179.419 176.870 0.001 0.000 1.077 19 L CA 1.488 56.326 54.840 -0.004 0.000 0.747 19 L CB -0.414 41.640 42.059 -0.009 0.000 0.896 19 L HN 0.234 nan 8.230 nan 0.000 0.432 20 D N 0.113 120.509 120.400 -0.006 0.000 2.144 20 D HA -0.205 4.434 4.640 -0.001 0.000 0.199 20 D C 2.013 178.313 176.300 -0.000 0.000 0.984 20 D CA 1.232 55.224 54.000 -0.013 0.000 0.834 20 D CB 0.161 40.949 40.800 -0.020 0.000 0.955 20 D HN 0.320 nan 8.370 nan 0.000 0.465 21 E N -0.336 119.878 120.200 0.024 0.000 2.106 21 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 21 E C 1.463 178.143 176.600 0.133 0.000 0.984 21 E CA 1.033 57.477 56.400 0.074 0.000 0.806 21 E CB 0.015 29.751 29.700 0.060 0.000 0.750 21 E HN 0.318 nan 8.360 nan 0.000 0.458 22 D N 0.364 120.814 120.400 0.084 0.000 2.149 22 D HA -0.044 4.595 4.640 -0.001 0.000 0.201 22 D C 1.673 178.039 176.300 0.112 0.000 0.972 22 D CA 0.778 54.834 54.000 0.094 0.000 0.835 22 D CB 0.168 40.995 40.800 0.045 0.000 0.966 22 D HN 0.108 nan 8.370 nan 0.000 0.476 23 L N 0.012 121.270 121.223 0.058 0.000 2.592 23 L HA 0.215 4.555 4.340 -0.001 0.000 0.227 23 L C 2.214 179.071 176.870 -0.022 0.000 1.127 23 L CA -0.071 54.787 54.840 0.030 0.000 0.884 23 L CB -0.013 42.050 42.059 0.005 0.000 1.065 23 L HN -0.090 nan 8.230 nan 0.000 0.457 24 R N 0.527 120.980 120.500 -0.079 0.000 2.127 24 R HA -0.196 4.144 4.340 -0.001 0.000 0.238 24 R C 1.318 177.302 176.300 -0.527 0.000 1.134 24 R CA 1.795 57.693 56.100 -0.338 0.000 0.975 24 R CB -0.059 29.919 30.300 -0.536 0.000 0.865 24 R HN 0.338 nan 8.270 nan 0.000 0.447 25 Y N -1.007 119.290 120.300 -0.005 0.000 2.457 25 Y HA 0.401 4.951 4.550 -0.001 0.000 0.263 25 Y C 0.803 176.700 175.900 -0.004 0.000 1.164 25 Y CA 0.325 58.422 58.100 -0.004 0.000 1.274 25 Y CB 1.118 39.576 38.460 -0.004 0.000 1.097 25 Y HN 0.272 nan 8.280 nan 0.000 0.523 26 G N 0.452 109.297 108.800 0.075 0.000 2.334 26 G HA2 0.082 4.042 3.960 -0.001 0.000 0.566 26 G HA3 0.082 4.042 3.960 -0.001 0.000 0.566 26 G C -3.079 171.850 174.900 0.047 0.000 1.413 26 G CA -1.398 43.732 45.100 0.051 0.000 0.993 26 G HN -0.130 nan 8.290 nan 0.000 0.642 27 P HA 0.341 nan 4.420 nan 0.000 0.276 27 P C -0.704 176.612 177.300 0.026 0.000 1.261 27 P CA -0.291 62.823 63.100 0.023 0.000 0.800 27 P CB 0.909 32.618 31.700 0.014 0.000 1.066 28 D N 0.711 121.123 120.400 0.020 0.000 2.441 28 D HA -0.043 4.596 4.640 -0.001 0.000 0.243 28 D C 1.343 177.651 176.300 0.014 0.000 1.257 28 D CA -0.032 53.978 54.000 0.017 0.000 1.027 28 D CB -0.451 40.357 40.800 0.013 0.000 1.084 28 D HN 0.055 nan 8.370 nan 0.000 0.514 29 V N 3.334 123.258 119.914 0.016 0.000 2.546 29 V HA -0.226 3.893 4.120 -0.001 0.000 0.254 29 V C 1.933 178.033 176.094 0.009 0.000 1.076 29 V CA 2.727 65.034 62.300 0.013 0.000 1.087 29 V CB -0.552 31.280 31.823 0.014 0.000 0.674 29 V HN 0.660 nan 8.190 nan 0.000 0.470 30 T N -0.414 114.145 114.554 0.008 0.000 2.942 30 T HA -0.139 4.210 4.350 -0.001 0.000 0.265 30 T C 1.943 176.646 174.700 0.006 0.000 1.062 30 T CA 2.252 64.356 62.100 0.006 0.000 1.139 30 T CB -0.594 68.277 68.868 0.004 0.000 0.883 30 T HN 0.859 nan 8.240 nan 0.000 0.468 31 T N 0.942 115.500 114.554 0.006 0.000 2.812 31 T HA 0.011 4.360 4.350 -0.001 0.000 0.264 31 T C 1.906 176.610 174.700 0.006 0.000 1.042 31 T CA 0.767 62.871 62.100 0.006 0.000 1.140 31 T CB -0.684 68.188 68.868 0.006 0.000 0.870 31 T HN 0.202 nan 8.240 nan 0.000 0.445 32 L N 2.086 123.313 121.223 0.007 0.000 2.021 32 L HA -0.006 4.333 4.340 -0.001 0.000 0.215 32 L C 3.071 179.945 176.870 0.006 0.000 1.074 32 L CA 1.863 56.707 54.840 0.007 0.000 0.760 32 L CB -1.402 40.662 42.059 0.008 0.000 0.889 32 L HN 0.446 nan 8.230 nan 0.000 0.433 33 A N -1.675 121.148 122.820 0.006 0.000 1.930 33 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 33 A C 2.289 179.875 177.584 0.005 0.000 1.175 33 A CA 2.107 54.147 52.037 0.005 0.000 0.627 33 A CB -0.779 18.224 19.000 0.005 0.000 0.815 33 A HN 0.538 nan 8.150 nan 0.000 0.443 34 T N -4.145 110.411 114.554 0.004 0.000 3.015 34 T HA 0.324 4.673 4.350 -0.001 0.000 0.250 34 T C 0.389 175.092 174.700 0.004 0.000 1.057 34 T CA 0.546 62.648 62.100 0.004 0.000 1.066 34 T CB -0.168 68.702 68.868 0.004 0.000 0.959 34 T HN 0.649 nan 8.240 nan 0.000 0.488 35 V N 3.886 123.803 119.914 0.005 0.000 2.448 35 V HA 0.617 4.736 4.120 -0.001 0.000 0.295 35 V C -2.844 173.253 176.094 0.006 0.000 1.025 35 V CA -2.786 59.517 62.300 0.005 0.000 0.859 35 V CB 1.986 33.813 31.823 0.006 0.000 0.988 35 V HN 0.106 nan 8.190 nan 0.000 0.431 36 P HA 0.179 nan 4.420 nan 0.000 0.271 36 P C 0.537 177.842 177.300 0.007 0.000 1.218 36 P CA 0.138 63.242 63.100 0.006 0.000 0.780 36 P CB 1.655 33.359 31.700 0.006 0.000 0.901 37 A N 3.040 125.864 122.820 0.007 0.000 2.070 37 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 37 A C 1.990 179.580 177.584 0.010 0.000 1.159 37 A CA 1.860 53.902 52.037 0.009 0.000 0.656 37 A CB -1.315 17.690 19.000 0.008 0.000 0.800 37 A HN 0.648 nan 8.150 nan 0.000 0.453 38 S N -0.373 115.332 115.700 0.008 0.000 2.562 38 S HA 0.473 4.942 4.470 -0.001 0.000 0.221 38 S C 0.960 175.566 174.600 0.010 0.000 0.975 38 S CA 0.209 58.415 58.200 0.009 0.000 0.918 38 S CB -0.547 62.657 63.200 0.007 0.000 0.772 38 S HN 0.804 nan 8.310 nan 0.000 0.531 39 A N 1.462 124.288 122.820 0.010 0.000 2.477 39 A HA 0.537 4.856 4.320 -0.001 0.000 0.246 39 A C 0.255 177.847 177.584 0.014 0.000 1.078 39 A CA 0.116 52.160 52.037 0.011 0.000 0.770 39 A CB 0.117 19.123 19.000 0.009 0.000 1.011 39 A HN 0.274 nan 8.150 nan 0.000 0.494 40 T N 1.483 116.045 114.554 0.015 0.000 2.916 40 T HA 0.688 5.037 4.350 -0.001 0.000 0.298 40 T C -0.273 174.438 174.700 0.017 0.000 1.031 40 T CA -0.149 61.962 62.100 0.019 0.000 0.993 40 T CB 1.627 70.506 68.868 0.019 0.000 1.045 40 T HN 0.936 nan 8.240 nan 0.000 0.454 41 T N 0.133 114.699 114.554 0.020 0.000 2.864 41 T HA 0.719 5.069 4.350 -0.001 0.000 0.289 41 T C -0.670 174.043 174.700 0.021 0.000 1.082 41 T CA -0.889 61.221 62.100 0.017 0.000 1.009 41 T CB 1.740 70.615 68.868 0.013 0.000 1.234 41 T HN 0.388 nan 8.240 nan 0.000 0.526 42 T N 1.277 115.842 114.554 0.018 0.000 2.770 42 T HA 0.748 5.097 4.350 -0.001 0.000 0.283 42 T C -0.416 174.293 174.700 0.014 0.000 0.988 42 T CA -0.523 61.589 62.100 0.020 0.000 0.957 42 T CB 1.017 69.895 68.868 0.017 0.000 0.930 42 T HN 0.990 nan 8.240 nan 0.000 0.443 43 A N 2.557 125.386 122.820 0.014 0.000 2.423 43 A HA 0.910 5.229 4.320 -0.001 0.000 0.304 43 A C -0.390 177.197 177.584 0.005 0.000 1.104 43 A CA -0.741 51.300 52.037 0.006 0.000 0.757 43 A CB 1.698 20.698 19.000 0.001 0.000 1.313 43 A HN 0.650 nan 8.150 nan 0.000 0.423 44 S N 0.055 115.757 115.700 0.002 0.000 2.536 44 S HA 0.567 5.036 4.470 -0.001 0.000 0.287 44 S C -0.980 173.619 174.600 -0.002 0.000 1.101 44 S CA -0.437 57.764 58.200 0.002 0.000 0.950 44 S CB 1.119 64.321 63.200 0.005 0.000 1.056 44 S HN 0.549 nan 8.310 nan 0.000 0.481 45 L N 3.646 124.867 121.223 -0.003 0.000 2.261 45 L HA 0.551 4.891 4.340 -0.001 0.000 0.289 45 L C -0.247 176.623 176.870 0.000 0.000 1.059 45 L CA -0.597 54.240 54.840 -0.004 0.000 0.816 45 L CB 0.894 42.950 42.059 -0.007 0.000 1.191 45 L HN 0.460 nan 8.230 nan 0.000 0.431 46 V N 0.707 120.621 119.914 0.001 0.000 2.604 46 V HA 0.603 4.722 4.120 -0.001 0.000 0.305 46 V C 0.218 176.313 176.094 0.002 0.000 1.043 46 V CA -0.513 61.788 62.300 0.002 0.000 0.888 46 V CB 1.894 33.718 31.823 0.002 0.000 0.995 46 V HN 0.722 nan 8.190 nan 0.000 0.429 47 T N 2.953 117.509 114.554 0.003 0.000 2.907 47 T HA 0.434 4.783 4.350 -0.001 0.000 0.298 47 T C 0.639 175.340 174.700 0.003 0.000 1.017 47 T CA -0.375 61.726 62.100 0.003 0.000 1.118 47 T CB 1.151 70.021 68.868 0.003 0.000 0.948 47 T HN 0.783 nan 8.240 nan 0.000 0.531 48 R N 0.622 121.124 120.500 0.003 0.000 2.300 48 R HA 0.195 4.534 4.340 -0.001 0.000 0.199 48 R C 0.862 177.163 176.300 0.002 0.000 0.920 48 R CA 0.240 56.342 56.100 0.003 0.000 1.046 48 R CB 0.171 30.473 30.300 0.003 0.000 0.984 48 R HN 0.921 nan 8.270 nan 0.000 0.493 49 E N -1.928 118.273 120.200 0.002 0.000 2.460 49 E HA 0.650 5.000 4.350 -0.001 0.000 0.277 49 E C -1.371 175.230 176.600 0.000 0.000 1.010 49 E CA -1.280 55.121 56.400 0.001 0.000 0.838 49 E CB 0.906 30.606 29.700 0.001 0.000 1.448 49 E HN -0.084 nan 8.360 nan 0.000 0.462 50 A N -0.241 122.578 122.820 -0.001 0.000 2.295 50 A HA 0.874 5.193 4.320 -0.001 0.000 0.318 50 A C 0.214 177.796 177.584 -0.003 0.000 1.134 50 A CA 0.334 52.370 52.037 -0.002 0.000 0.827 50 A CB 1.021 20.019 19.000 -0.003 0.000 1.136 50 A HN 0.902 nan 8.150 nan 0.000 0.493 51 G N -1.255 107.543 108.800 -0.003 0.000 2.364 51 G HA2 0.488 4.447 3.960 -0.001 0.000 0.286 51 G HA3 0.488 4.447 3.960 -0.001 0.000 0.286 51 G C -1.772 173.124 174.900 -0.007 0.000 1.241 51 G CA 0.035 45.132 45.100 -0.005 0.000 0.887 51 G HN 1.203 nan 8.290 nan 0.000 0.484 52 V N 0.307 120.214 119.914 -0.011 0.000 2.540 52 V HA 0.637 4.756 4.120 -0.001 0.000 0.302 52 V C 0.041 176.126 176.094 -0.016 0.000 1.035 52 V CA -0.755 61.536 62.300 -0.014 0.000 0.873 52 V CB 1.369 33.180 31.823 -0.021 0.000 0.992 52 V HN 0.946 nan 8.190 nan 0.000 0.428 53 V N 5.184 125.092 119.914 -0.010 0.000 2.607 53 V HA 0.917 5.036 4.120 -0.001 0.000 0.289 53 V C 0.185 176.277 176.094 -0.002 0.000 1.053 53 V CA 0.371 62.670 62.300 -0.002 0.000 0.996 53 V CB 1.310 33.137 31.823 0.007 0.000 0.995 53 V HN 1.223 nan 8.190 nan 0.000 0.476 54 A N 4.183 127.011 122.820 0.012 0.000 2.547 54 A HA 0.748 5.068 4.320 -0.001 0.000 0.297 54 A C 0.413 178.055 177.584 0.096 0.000 1.056 54 A CA 0.019 52.080 52.037 0.039 0.000 0.688 54 A CB 1.442 20.424 19.000 -0.030 0.000 1.282 54 A HN 2.389 nan 8.150 nan 0.000 0.400 55 G N 0.118 109.028 108.800 0.183 0.000 2.131 55 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.223 55 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.223 55 G C 0.526 175.461 174.900 0.058 0.000 0.990 55 G CA 0.389 45.569 45.100 0.133 0.000 0.671 55 G HN 1.075 nan 8.290 nan 0.000 0.521 56 L N 1.111 122.369 121.223 0.057 0.000 2.093 56 L HA 0.086 4.425 4.340 -0.001 0.000 0.208 56 L C 2.398 179.271 176.870 0.005 0.000 1.085 56 L CA 2.390 57.245 54.840 0.025 0.000 0.755 56 L CB -0.528 41.549 42.059 0.031 0.000 0.904 56 L HN 0.340 nan 8.230 nan 0.000 0.435 57 D N -0.930 119.472 120.400 0.004 0.000 2.144 57 D HA -0.133 4.507 4.640 -0.001 0.000 0.199 57 D C 2.279 178.553 176.300 -0.044 0.000 0.984 57 D CA 1.137 55.125 54.000 -0.021 0.000 0.834 57 D CB 0.023 40.797 40.800 -0.043 0.000 0.955 57 D HN 0.200 nan 8.370 nan 0.000 0.465 58 V N 1.665 121.549 119.914 -0.051 0.000 2.490 58 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 58 V C 2.569 178.631 176.094 -0.054 0.000 1.061 58 V CA 1.617 63.881 62.300 -0.059 0.000 1.064 58 V CB -0.720 31.073 31.823 -0.050 0.000 0.670 58 V HN 0.167 nan 8.190 nan 0.000 0.461 59 A N 0.013 122.804 122.820 -0.048 0.000 1.855 59 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 59 A C 2.098 179.611 177.584 -0.118 0.000 1.191 59 A CA 1.531 53.525 52.037 -0.071 0.000 0.613 59 A CB -0.568 18.398 19.000 -0.057 0.000 0.829 59 A HN 0.373 nan 8.150 nan 0.000 0.442 60 L N -0.016 121.144 121.223 -0.104 0.000 2.013 60 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 60 L C 2.544 179.352 176.870 -0.103 0.000 1.073 60 L CA 1.527 56.285 54.840 -0.137 0.000 0.753 60 L CB -1.335 40.726 42.059 0.004 0.000 0.890 60 L HN 0.384 nan 8.230 nan 0.000 0.432 61 L N -1.174 120.019 121.223 -0.050 0.000 2.129 61 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 61 L C 2.282 179.124 176.870 -0.047 0.000 1.087 61 L CA 1.625 56.446 54.840 -0.032 0.000 0.757 61 L CB -0.902 41.131 42.059 -0.043 0.000 0.896 61 L HN 0.336 nan 8.230 nan 0.000 0.434 62 T N -0.316 114.193 114.554 -0.075 0.000 2.904 62 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 62 T C 1.847 176.493 174.700 -0.090 0.000 1.059 62 T CA 0.707 62.763 62.100 -0.072 0.000 1.137 62 T CB -0.015 68.810 68.868 -0.072 0.000 0.879 62 T HN 0.028 nan 8.240 nan 0.000 0.467 63 L N 1.873 122.993 121.223 -0.173 0.000 2.072 63 L HA 0.077 4.416 4.340 -0.001 0.000 0.205 63 L C 2.199 179.042 176.870 -0.044 0.000 1.079 63 L CA 1.333 56.027 54.840 -0.244 0.000 0.752 63 L CB -1.307 40.316 42.059 -0.727 0.000 0.906 63 L HN 0.165 nan 8.230 nan 0.000 0.436 64 N N -0.133 118.595 118.700 0.046 0.000 2.104 64 N HA -0.232 4.507 4.740 -0.001 0.000 0.190 64 N C 1.860 177.416 175.510 0.076 0.000 1.024 64 N CA 1.182 54.327 53.050 0.159 0.000 0.853 64 N CB -0.093 38.468 38.487 0.123 0.000 1.008 64 N HN 0.303 nan 8.380 nan 0.000 0.424 65 E N 0.199 120.415 120.200 0.028 0.000 2.150 65 E HA -0.010 4.339 4.350 -0.001 0.000 0.193 65 E C 1.647 178.255 176.600 0.013 0.000 0.985 65 E CA 0.516 56.924 56.400 0.013 0.000 0.814 65 E CB 0.101 29.797 29.700 -0.005 0.000 0.752 65 E HN 0.093 nan 8.360 nan 0.000 0.466 66 V N -0.424 119.496 119.914 0.009 0.000 2.795 66 V HA 0.029 4.148 4.120 -0.001 0.000 0.243 66 V C 1.755 177.866 176.094 0.029 0.000 1.069 66 V CA 0.876 63.181 62.300 0.009 0.000 1.089 66 V CB 0.027 31.845 31.823 -0.009 0.000 0.756 66 V HN 0.229 nan 8.190 nan 0.000 0.471 67 L N -0.157 121.101 121.223 0.058 0.000 2.664 67 L HA 0.578 4.917 4.340 -0.001 0.000 0.233 67 L C 0.951 177.882 176.870 0.102 0.000 1.113 67 L CA 0.612 55.507 54.840 0.091 0.000 0.896 67 L CB 0.214 42.363 42.059 0.150 0.000 1.163 67 L HN 0.442 nan 8.230 nan 0.000 0.497 68 G N -0.066 108.796 108.800 0.103 0.000 2.777 68 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.686 68 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.686 68 G C 0.441 175.404 174.900 0.105 0.000 1.177 68 G CA -0.267 44.879 45.100 0.077 0.000 0.775 68 G HN 0.012 nan 8.290 nan 0.000 0.613 69 T N 0.757 115.348 114.554 0.062 0.000 2.684 69 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 69 T C 1.640 176.238 174.700 -0.170 0.000 1.032 69 T CA 2.202 64.311 62.100 0.015 0.000 1.155 69 T CB -0.187 68.674 68.868 -0.011 0.000 0.857 69 T HN 0.608 nan 8.240 nan 0.000 0.457 70 N N 0.347 118.965 118.700 -0.138 0.000 2.389 70 N HA 0.316 5.055 4.740 -0.001 0.000 0.260 70 N C 1.124 176.546 175.510 -0.145 0.000 1.191 70 N CA -0.041 52.885 53.050 -0.207 0.000 0.885 70 N CB 0.464 38.879 38.487 -0.120 0.000 1.162 70 N HN 0.435 nan 8.380 nan 0.000 0.512 71 G N -0.495 108.264 108.800 -0.069 0.000 3.042 71 G HA2 0.091 4.050 3.960 -0.001 0.000 0.212 71 G HA3 0.091 4.050 3.960 -0.001 0.000 0.212 71 G C -0.090 174.889 174.900 0.133 0.000 1.166 71 G CA 0.230 45.365 45.100 0.059 0.000 0.767 71 G HN 0.367 nan 8.290 nan 0.000 0.546 72 Y N -2.291 118.008 120.300 -0.002 0.000 2.655 72 Y HA 0.802 5.351 4.550 -0.002 0.000 0.336 72 Y C -0.799 175.101 175.900 -0.001 0.000 1.154 72 Y CA -2.400 55.699 58.100 -0.001 0.000 1.055 72 Y CB 1.200 39.659 38.460 -0.001 0.000 1.295 72 Y HN -0.099 nan 8.280 nan 0.000 0.465 73 R N 1.456 122.022 120.500 0.110 0.000 2.538 73 R HA 0.707 5.046 4.340 -0.001 0.000 0.292 73 R C -2.255 174.124 176.300 0.131 0.000 1.008 73 R CA -0.824 55.293 56.100 0.028 0.000 0.896 73 R CB 2.092 32.395 30.300 0.004 0.000 1.187 73 R HN 0.748 nan 8.270 nan 0.000 0.440 74 V N 6.778 126.765 119.914 0.123 0.000 2.385 74 V HA 0.115 4.235 4.120 -0.001 0.000 0.269 74 V C 0.678 176.810 176.094 0.062 0.000 1.043 74 V CA -0.330 62.043 62.300 0.121 0.000 0.906 74 V CB 1.253 33.155 31.823 0.132 0.000 0.995 74 V HN 0.767 nan 8.190 nan 0.000 0.467 75 L N 3.019 124.273 121.223 0.052 0.000 2.249 75 L HA 0.328 4.667 4.340 -0.001 0.000 0.207 75 L C 0.649 177.536 176.870 0.028 0.000 1.090 75 L CA 1.135 55.994 54.840 0.033 0.000 0.802 75 L CB -0.482 41.594 42.059 0.028 0.000 0.947 75 L HN 0.765 nan 8.230 nan 0.000 0.453 76 D N -1.453 118.966 120.400 0.032 0.000 2.706 76 D HA 0.496 5.135 4.640 -0.001 0.000 0.225 76 D C -0.969 175.348 176.300 0.027 0.000 1.241 76 D CA -0.571 53.445 54.000 0.026 0.000 0.784 76 D CB 1.476 42.288 40.800 0.020 0.000 1.521 76 D HN 0.092 nan 8.370 nan 0.000 0.461 77 R N 0.639 121.154 120.500 0.025 0.000 2.710 77 R HA 0.801 5.140 4.340 -0.001 0.000 0.270 77 R C -1.765 174.547 176.300 0.021 0.000 1.021 77 R CA -0.955 55.159 56.100 0.024 0.000 0.889 77 R CB 1.004 31.322 30.300 0.030 0.000 1.243 77 R HN 0.161 nan 8.270 nan 0.000 0.464 78 V N 0.956 120.882 119.914 0.019 0.000 2.966 78 V HA 0.328 4.448 4.120 -0.001 0.000 0.317 78 V C -0.307 175.801 176.094 0.022 0.000 1.070 78 V CA -0.686 61.625 62.300 0.018 0.000 1.008 78 V CB 1.930 33.761 31.823 0.014 0.000 1.070 78 V HN 0.727 nan 8.190 nan 0.000 0.457 79 E N 1.585 121.798 120.200 0.021 0.000 2.301 79 E HA 0.273 4.622 4.350 -0.001 0.000 0.275 79 E C -0.853 175.764 176.600 0.028 0.000 1.030 79 E CA -0.572 55.844 56.400 0.027 0.000 0.852 79 E CB 0.781 30.495 29.700 0.024 0.000 1.060 79 E HN 0.538 nan 8.360 nan 0.000 0.401 80 D N 0.194 120.620 120.400 0.043 0.000 2.488 80 D HA 0.257 4.897 4.640 -0.001 0.000 0.238 80 D C 1.110 177.418 176.300 0.013 0.000 1.138 80 D CA 1.501 55.527 54.000 0.044 0.000 0.873 80 D CB 0.554 41.414 40.800 0.099 0.000 1.183 80 D HN 0.637 nan 8.370 nan 0.000 0.458 81 G N 0.973 109.768 108.800 -0.010 0.000 2.159 81 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.227 81 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.227 81 G C 0.339 175.233 174.900 -0.011 0.000 0.986 81 G CA 0.115 45.201 45.100 -0.023 0.000 0.651 81 G HN 0.798 nan 8.290 nan 0.000 0.523 82 A N 0.662 123.480 122.820 -0.003 0.000 2.331 82 A HA 0.743 5.062 4.320 -0.001 0.000 0.283 82 A C 0.687 178.270 177.584 -0.003 0.000 1.142 82 A CA -0.396 51.641 52.037 -0.000 0.000 0.812 82 A CB 0.455 19.458 19.000 0.005 0.000 1.074 82 A HN 0.329 nan 8.150 nan 0.000 0.497 83 R N 1.450 121.948 120.500 -0.002 0.000 2.298 83 R HA 0.442 4.782 4.340 -0.001 0.000 0.310 83 R C -0.978 175.322 176.300 -0.001 0.000 1.068 83 R CA -0.297 55.801 56.100 -0.003 0.000 0.957 83 R CB 0.760 31.058 30.300 -0.003 0.000 1.003 83 R HN 0.376 nan 8.270 nan 0.000 0.454 84 V N 5.748 125.661 119.914 -0.001 0.000 2.709 84 V HA 0.409 4.529 4.120 -0.001 0.000 0.308 84 V C -2.012 174.082 176.094 -0.000 0.000 1.062 84 V CA -1.972 60.328 62.300 0.000 0.000 0.901 84 V CB 2.896 34.719 31.823 0.001 0.000 1.003 84 V HN 0.672 nan 8.190 nan 0.000 0.425 85 P HA 0.401 nan 4.420 nan 0.000 0.278 85 P C -2.514 174.787 177.300 0.000 0.000 1.266 85 P CA -1.578 61.522 63.100 -0.000 0.000 0.807 85 P CB 1.054 32.755 31.700 0.000 0.000 1.094 86 P HA -0.194 nan 4.420 nan 0.000 0.207 86 P C 1.433 178.734 177.300 0.001 0.000 0.954 86 P CA 2.255 65.356 63.100 0.001 0.000 0.990 86 P CB -0.776 30.925 31.700 0.000 0.000 0.721 87 G N -0.865 107.936 108.800 0.002 0.000 3.028 87 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.205 87 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.205 87 G C 0.244 175.146 174.900 0.003 0.000 1.182 87 G CA -0.019 45.082 45.100 0.002 0.000 0.860 87 G HN 0.245 nan 8.290 nan 0.000 0.507 88 E N 0.768 120.970 120.200 0.003 0.000 2.452 88 E HA 0.373 4.722 4.350 -0.001 0.000 0.261 88 E C 0.352 176.955 176.600 0.004 0.000 0.987 88 E CA 0.003 56.405 56.400 0.004 0.000 0.926 88 E CB 0.616 30.318 29.700 0.003 0.000 0.934 88 E HN 0.157 nan 8.360 nan 0.000 0.452 89 A N 5.994 128.817 122.820 0.005 0.000 2.391 89 A HA 0.246 4.565 4.320 -0.001 0.000 0.316 89 A C 0.850 178.438 177.584 0.007 0.000 1.381 89 A CA -0.423 51.617 52.037 0.006 0.000 0.998 89 A CB -0.051 18.953 19.000 0.007 0.000 1.147 89 A HN 0.834 nan 8.150 nan 0.000 0.545 90 L N 1.654 122.881 121.223 0.007 0.000 2.141 90 L HA 0.093 4.432 4.340 -0.001 0.000 0.209 90 L C 1.034 177.910 176.870 0.011 0.000 1.094 90 L CA 0.966 55.812 54.840 0.008 0.000 0.763 90 L CB -0.231 41.833 42.059 0.007 0.000 0.908 90 L HN 0.781 nan 8.230 nan 0.000 0.437 91 M N -0.917 118.689 119.600 0.009 0.000 2.373 91 M HA 0.285 4.764 4.480 -0.001 0.000 0.290 91 M C -1.688 174.619 176.300 0.012 0.000 1.143 91 M CA -0.188 55.120 55.300 0.012 0.000 0.949 91 M CB 2.354 34.959 32.600 0.009 0.000 1.756 91 M HN -0.293 nan 8.290 nan 0.000 0.494 92 T N 5.845 120.411 114.554 0.019 0.000 2.786 92 T HA 0.733 5.083 4.350 -0.001 0.000 0.283 92 T C -0.925 173.795 174.700 0.033 0.000 0.992 92 T CA -0.596 61.517 62.100 0.021 0.000 0.954 92 T CB 0.919 69.798 68.868 0.019 0.000 0.934 92 T HN 0.562 nan 8.240 nan 0.000 0.440 93 L N 0.555 121.799 121.223 0.035 0.000 2.327 93 L HA 0.858 5.197 4.340 -0.001 0.000 0.258 93 L C -0.417 176.488 176.870 0.058 0.000 1.024 93 L CA -1.131 53.746 54.840 0.063 0.000 0.825 93 L CB 1.608 43.713 42.059 0.076 0.000 1.386 93 L HN 0.483 nan 8.230 nan 0.000 0.417 94 E N 0.386 120.634 120.200 0.081 0.000 2.185 94 E HA 0.809 5.159 4.350 -0.001 0.000 0.261 94 E C -1.375 175.281 176.600 0.094 0.000 0.879 94 E CA -0.573 55.865 56.400 0.064 0.000 0.756 94 E CB 1.625 31.353 29.700 0.047 0.000 1.152 94 E HN 1.002 nan 8.360 nan 0.000 0.416 95 A N 3.844 126.710 122.820 0.076 0.000 2.588 95 A HA 0.324 4.644 4.320 -0.001 0.000 0.290 95 A C -1.270 176.347 177.584 0.056 0.000 1.136 95 A CA -0.763 51.330 52.037 0.094 0.000 0.681 95 A CB 1.589 20.655 19.000 0.112 0.000 1.282 95 A HN 0.604 nan 8.150 nan 0.000 0.421 96 Q N 0.385 120.219 119.800 0.057 0.000 2.286 96 Q HA 0.193 4.532 4.340 -0.001 0.000 0.267 96 Q C 0.475 176.491 176.000 0.026 0.000 1.028 96 Q CA 0.615 56.440 55.803 0.036 0.000 0.901 96 Q CB 0.584 29.343 28.738 0.036 0.000 1.183 96 Q HN 0.798 nan 8.270 nan 0.000 0.392 97 T N 4.526 119.092 114.554 0.019 0.000 2.653 97 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 97 T C 1.498 176.203 174.700 0.009 0.000 1.035 97 T CA 1.773 63.881 62.100 0.012 0.000 1.154 97 T CB -0.036 68.838 68.868 0.010 0.000 0.862 97 T HN 0.622 nan 8.240 nan 0.000 0.441 98 R N 0.364 120.871 120.500 0.011 0.000 2.105 98 R HA -0.044 4.295 4.340 -0.001 0.000 0.239 98 R C 2.920 179.224 176.300 0.007 0.000 1.135 98 R CA 1.311 57.416 56.100 0.008 0.000 0.967 98 R CB -0.718 29.587 30.300 0.010 0.000 0.861 98 R HN 0.481 nan 8.270 nan 0.000 0.442 99 G N 1.001 109.808 108.800 0.010 0.000 2.402 99 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 99 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 99 G C 1.447 176.343 174.900 -0.007 0.000 1.162 99 G CA 0.311 45.415 45.100 0.007 0.000 0.777 99 G HN 0.110 nan 8.290 nan 0.000 0.539 100 L N -0.286 120.933 121.223 -0.008 0.000 1.989 100 L HA -0.091 4.249 4.340 -0.001 0.000 0.211 100 L C 2.767 179.627 176.870 -0.016 0.000 1.071 100 L CA 0.536 55.364 54.840 -0.020 0.000 0.749 100 L CB -0.399 41.653 42.059 -0.013 0.000 0.890 100 L HN 0.137 nan 8.230 nan 0.000 0.431 101 L N -0.673 120.546 121.223 -0.007 0.000 2.191 101 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 101 L C 2.495 179.362 176.870 -0.005 0.000 1.103 101 L CA 1.761 56.598 54.840 -0.005 0.000 0.769 101 L CB -1.346 40.713 42.059 -0.001 0.000 0.908 101 L HN 0.225 nan 8.230 nan 0.000 0.438 102 T N -1.056 113.495 114.554 -0.005 0.000 2.937 102 T HA 0.011 4.360 4.350 -0.001 0.000 0.260 102 T C 1.925 176.619 174.700 -0.010 0.000 1.051 102 T CA 1.012 63.110 62.100 -0.003 0.000 1.141 102 T CB 0.004 68.872 68.868 -0.000 0.000 0.879 102 T HN 0.375 nan 8.240 nan 0.000 0.459 103 A N 1.282 124.090 122.820 -0.020 0.000 1.929 103 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 103 A C 2.045 179.611 177.584 -0.030 0.000 1.176 103 A CA 1.581 53.599 52.037 -0.032 0.000 0.628 103 A CB -0.585 18.383 19.000 -0.054 0.000 0.816 103 A HN 0.570 nan 8.150 nan 0.000 0.444 104 E N -0.361 119.823 120.200 -0.026 0.000 2.164 104 E HA -0.393 3.957 4.350 -0.001 0.000 0.233 104 E C 2.234 178.824 176.600 -0.016 0.000 1.073 104 E CA 2.206 58.594 56.400 -0.021 0.000 0.941 104 E CB -0.195 29.497 29.700 -0.014 0.000 0.820 104 E HN 0.373 nan 8.360 nan 0.000 0.486 105 R N 0.047 120.540 120.500 -0.011 0.000 2.091 105 R HA -0.088 4.251 4.340 -0.001 0.000 0.238 105 R C 2.307 178.601 176.300 -0.010 0.000 1.136 105 R CA 2.374 58.470 56.100 -0.008 0.000 0.959 105 R CB -1.124 29.173 30.300 -0.004 0.000 0.856 105 R HN 0.266 nan 8.270 nan 0.000 0.437 106 T N 0.770 115.316 114.554 -0.013 0.000 2.777 106 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 106 T C 1.735 176.423 174.700 -0.020 0.000 1.040 106 T CA 1.485 63.575 62.100 -0.017 0.000 1.141 106 T CB -0.193 68.664 68.868 -0.019 0.000 0.868 106 T HN 0.329 nan 8.240 nan 0.000 0.444 107 M N 0.597 120.182 119.600 -0.025 0.000 2.067 107 M HA -0.074 4.405 4.480 -0.001 0.000 0.260 107 M C 1.715 178.006 176.300 -0.015 0.000 1.069 107 M CA 1.560 56.843 55.300 -0.029 0.000 1.117 107 M CB -0.200 32.374 32.600 -0.044 0.000 1.334 107 M HN 0.100 nan 8.290 nan 0.000 0.407 108 L N 1.366 122.582 121.223 -0.010 0.000 2.046 108 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 108 L C 2.190 179.067 176.870 0.013 0.000 1.077 108 L CA 1.669 56.509 54.840 0.001 0.000 0.747 108 L CB -2.085 39.974 42.059 -0.000 0.000 0.896 108 L HN 0.393 nan 8.230 nan 0.000 0.432 109 N N -0.628 118.077 118.700 0.008 0.000 2.104 109 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 109 N C 1.776 177.304 175.510 0.030 0.000 1.024 109 N CA 0.929 53.987 53.050 0.013 0.000 0.853 109 N CB -0.311 38.172 38.487 -0.007 0.000 1.008 109 N HN 0.118 nan 8.380 nan 0.000 0.424 110 L N 0.678 121.911 121.223 0.017 0.000 2.007 110 L HA -0.017 4.323 4.340 -0.001 0.000 0.205 110 L C 2.377 179.291 176.870 0.073 0.000 1.073 110 L CA 1.146 56.006 54.840 0.033 0.000 0.744 110 L CB -1.395 40.665 42.059 0.002 0.000 0.898 110 L HN 0.108 nan 8.230 nan 0.000 0.435 111 V N -0.804 119.136 119.914 0.043 0.000 2.594 111 V HA -0.092 4.028 4.120 -0.001 0.000 0.253 111 V C 2.224 178.349 176.094 0.051 0.000 1.069 111 V CA 1.813 64.141 62.300 0.046 0.000 1.082 111 V CB -0.997 30.841 31.823 0.025 0.000 0.680 111 V HN 0.430 nan 8.190 nan 0.000 0.469 112 G N -0.915 107.918 108.800 0.056 0.000 2.402 112 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.216 112 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.216 112 G C 1.424 176.368 174.900 0.074 0.000 1.162 112 G CA 1.104 46.236 45.100 0.053 0.000 0.777 112 G HN 0.735 nan 8.290 nan 0.000 0.539 113 H N 0.465 119.537 119.070 0.003 0.000 2.307 113 H HA 0.140 4.695 4.556 -0.000 0.000 0.303 113 H C 2.545 177.876 175.328 0.005 0.000 1.073 113 H CA 1.273 57.323 56.048 0.004 0.000 1.338 113 H CB -0.246 29.518 29.762 0.003 0.000 1.389 113 H HN 0.224 nan 8.280 nan 0.000 0.503 114 L N -0.511 120.760 121.223 0.079 0.000 2.131 114 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 114 L C 2.431 179.275 176.870 -0.043 0.000 1.092 114 L CA 1.245 56.092 54.840 0.012 0.000 0.759 114 L CB -0.367 41.755 42.059 0.105 0.000 0.903 114 L HN 0.266 nan 8.230 nan 0.000 0.435 115 S N 0.079 115.766 115.700 -0.022 0.000 2.395 115 S HA -0.045 4.424 4.470 -0.001 0.000 0.225 115 S C 2.105 176.673 174.600 -0.054 0.000 1.027 115 S CA 0.949 59.132 58.200 -0.029 0.000 0.965 115 S CB -0.363 62.834 63.200 -0.006 0.000 0.812 115 S HN 0.578 nan 8.310 nan 0.000 0.482 116 G N 1.950 110.706 108.800 -0.073 0.000 2.469 116 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 116 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 116 G C 1.319 176.153 174.900 -0.110 0.000 1.150 116 G CA 0.809 45.858 45.100 -0.085 0.000 0.763 116 G HN 0.481 nan 8.290 nan 0.000 0.561 117 I N 1.193 121.659 120.570 -0.174 0.000 2.202 117 I HA -0.100 4.070 4.170 -0.001 0.000 0.242 117 I C 3.236 179.291 176.117 -0.103 0.000 1.091 117 I CA 0.974 62.177 61.300 -0.162 0.000 1.368 117 I CB -0.162 37.715 38.000 -0.204 0.000 1.058 117 I HN 0.232 nan 8.210 nan 0.000 0.410 118 A N -0.060 122.703 122.820 -0.096 0.000 2.015 118 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 118 A C 2.329 179.888 177.584 -0.042 0.000 1.163 118 A CA 2.101 54.090 52.037 -0.081 0.000 0.646 118 A CB -0.868 18.076 19.000 -0.093 0.000 0.806 118 A HN 0.374 nan 8.150 nan 0.000 0.448 119 T N 0.060 114.594 114.554 -0.033 0.000 2.732 119 T HA 0.052 4.401 4.350 -0.001 0.000 0.261 119 T C 2.330 177.044 174.700 0.023 0.000 1.040 119 T CA 1.471 63.566 62.100 -0.008 0.000 1.145 119 T CB -0.456 68.405 68.868 -0.012 0.000 0.866 119 T HN 0.571 nan 8.240 nan 0.000 0.427 120 A N 1.353 124.192 122.820 0.032 0.000 1.908 120 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 120 A C 2.579 180.286 177.584 0.205 0.000 1.181 120 A CA 2.513 54.618 52.037 0.114 0.000 0.627 120 A CB -1.384 17.669 19.000 0.088 0.000 0.818 120 A HN 0.574 nan 8.150 nan 0.000 0.445 121 T N -1.421 113.183 114.554 0.084 0.000 2.867 121 T HA 0.067 4.417 4.350 -0.001 0.000 0.268 121 T C 1.830 176.602 174.700 0.120 0.000 1.057 121 T CA 1.820 63.972 62.100 0.085 0.000 1.136 121 T CB -0.433 68.414 68.868 -0.036 0.000 0.874 121 T HN 0.565 nan 8.240 nan 0.000 0.466 122 A N 0.879 123.741 122.820 0.070 0.000 2.015 122 A HA 0.449 4.769 4.320 -0.001 0.000 0.219 122 A C 2.763 180.387 177.584 0.066 0.000 1.163 122 A CA 1.567 53.635 52.037 0.052 0.000 0.646 122 A CB -1.182 17.829 19.000 0.018 0.000 0.806 122 A HN 0.754 nan 8.150 nan 0.000 0.448 123 A N -1.194 121.673 122.820 0.079 0.000 1.898 123 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 123 A C 1.913 179.489 177.584 -0.013 0.000 1.181 123 A CA 1.289 53.331 52.037 0.009 0.000 0.620 123 A CB -0.796 18.189 19.000 -0.025 0.000 0.819 123 A HN 0.698 nan 8.150 nan 0.000 0.442 124 W N -0.091 121.195 121.300 -0.024 0.000 2.355 124 W HA -0.120 4.539 4.660 -0.001 0.000 0.309 124 W C 2.341 178.854 176.519 -0.010 0.000 1.206 124 W CA 1.579 58.913 57.345 -0.018 0.000 1.284 124 W CB -0.785 28.658 29.460 -0.027 0.000 1.145 124 W HN 0.115 nan 8.180 nan 0.000 0.502 125 V N 0.427 120.471 119.914 0.215 0.000 2.332 125 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 125 V C 1.868 178.001 176.094 0.065 0.000 1.055 125 V CA 2.235 64.606 62.300 0.118 0.000 1.038 125 V CB -0.855 31.015 31.823 0.078 0.000 0.651 125 V HN 0.099 nan 8.190 nan 0.000 0.450 126 D N 0.247 120.669 120.400 0.037 0.000 2.117 126 D HA -0.099 4.541 4.640 -0.001 0.000 0.198 126 D C 2.275 178.571 176.300 -0.007 0.000 0.982 126 D CA 1.588 55.592 54.000 0.006 0.000 0.828 126 D CB -0.353 40.439 40.800 -0.013 0.000 0.967 126 D HN 0.428 nan 8.370 nan 0.000 0.464 127 A N 0.730 123.532 122.820 -0.030 0.000 1.917 127 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 127 A C 2.192 179.772 177.584 -0.006 0.000 1.182 127 A CA 2.062 54.064 52.037 -0.058 0.000 0.633 127 A CB -0.578 18.326 19.000 -0.160 0.000 0.819 127 A HN 0.266 nan 8.150 nan 0.000 0.448 128 V N -2.498 117.439 119.914 0.038 0.000 3.514 128 V HA 0.301 4.420 4.120 -0.001 0.000 0.301 128 V C 0.694 176.810 176.094 0.037 0.000 1.346 128 V CA 0.024 62.356 62.300 0.053 0.000 1.156 128 V CB -1.179 30.700 31.823 0.092 0.000 1.029 128 V HN 0.464 nan 8.190 nan 0.000 0.428 129 R N 1.005 121.520 120.500 0.025 0.000 2.640 129 R HA 0.406 4.745 4.340 -0.001 0.000 0.270 129 R C 1.378 177.686 176.300 0.013 0.000 1.024 129 R CA 1.397 57.508 56.100 0.018 0.000 1.085 129 R CB 0.154 30.461 30.300 0.011 0.000 0.963 129 R HN 0.908 nan 8.270 nan 0.000 0.426 130 G N 1.707 110.513 108.800 0.011 0.000 2.157 130 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 130 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 130 G C 0.088 174.992 174.900 0.007 0.000 0.979 130 G CA 0.377 45.482 45.100 0.007 0.000 0.650 130 G HN 0.694 nan 8.290 nan 0.000 0.529 131 T N -0.883 113.677 114.554 0.011 0.000 2.926 131 T HA 0.572 4.921 4.350 -0.001 0.000 0.289 131 T C 1.371 176.071 174.700 0.001 0.000 1.054 131 T CA 0.019 62.125 62.100 0.009 0.000 1.015 131 T CB 1.433 70.314 68.868 0.022 0.000 1.167 131 T HN 0.350 nan 8.240 nan 0.000 0.526 132 K N 0.440 120.832 120.400 -0.014 0.000 2.393 132 K HA 0.459 4.778 4.320 -0.001 0.000 0.193 132 K C 0.801 177.372 176.600 -0.049 0.000 1.026 132 K CA -0.146 56.122 56.287 -0.033 0.000 1.064 132 K CB 0.204 32.673 32.500 -0.051 0.000 0.833 132 K HN 0.457 nan 8.250 nan 0.000 0.521 133 A N 2.002 124.803 122.820 -0.032 0.000 2.520 133 A HA 0.143 4.462 4.320 -0.001 0.000 0.235 133 A C -0.697 176.908 177.584 0.035 0.000 1.065 133 A CA 0.136 52.158 52.037 -0.024 0.000 0.764 133 A CB 0.131 19.149 19.000 0.030 0.000 1.002 133 A HN 0.365 nan 8.150 nan 0.000 0.502 134 K N 1.187 121.647 120.400 0.100 0.000 2.259 134 K HA 0.552 4.871 4.320 -0.001 0.000 0.249 134 K C -0.715 175.995 176.600 0.183 0.000 0.942 134 K CA -0.523 55.871 56.287 0.177 0.000 0.816 134 K CB 1.692 34.368 32.500 0.293 0.000 1.155 134 K HN 0.521 nan 8.250 nan 0.000 0.428 135 I N 3.239 123.868 120.570 0.098 0.000 2.371 135 I HA 0.295 4.464 4.170 -0.001 0.000 0.290 135 I C 0.240 176.332 176.117 -0.043 0.000 1.028 135 I CA -0.220 61.100 61.300 0.033 0.000 1.345 135 I CB 0.606 38.630 38.000 0.040 0.000 1.407 135 I HN 0.468 nan 8.210 nan 0.000 0.501 136 R N 3.804 124.242 120.500 -0.103 0.000 2.854 136 R HA 0.437 4.776 4.340 -0.001 0.000 0.271 136 R C -0.794 175.423 176.300 -0.139 0.000 0.996 136 R CA -0.870 55.140 56.100 -0.150 0.000 0.961 136 R CB 2.144 32.281 30.300 -0.273 0.000 1.182 136 R HN 0.591 nan 8.270 nan 0.000 0.479 137 D N -0.379 119.966 120.400 -0.092 0.000 2.506 137 D HA 0.351 4.990 4.640 -0.001 0.000 0.272 137 D C 0.280 176.568 176.300 -0.020 0.000 1.214 137 D CA -0.377 53.573 54.000 -0.083 0.000 1.067 137 D CB 0.591 41.349 40.800 -0.069 0.000 1.117 137 D HN 0.534 nan 8.370 nan 0.000 0.578 138 T N -4.425 110.108 114.554 -0.035 0.000 2.645 138 T HA 0.476 4.825 4.350 -0.001 0.000 0.273 138 T C 0.428 175.111 174.700 -0.028 0.000 0.960 138 T CA -1.032 61.052 62.100 -0.026 0.000 1.051 138 T CB 1.197 70.054 68.868 -0.018 0.000 1.366 138 T HN 0.302 nan 8.240 nan 0.000 0.536 139 R N 0.198 120.679 120.500 -0.031 0.000 2.388 139 R HA 0.202 4.541 4.340 -0.001 0.000 0.247 139 R C 0.182 176.489 176.300 0.012 0.000 0.931 139 R CA -0.115 55.974 56.100 -0.017 0.000 1.082 139 R CB 0.123 30.401 30.300 -0.036 0.000 1.135 139 R HN 0.434 nan 8.270 nan 0.000 0.525 140 K N 2.077 122.497 120.400 0.034 0.000 2.502 140 K HA 0.057 4.377 4.320 -0.001 0.000 0.244 140 K C 0.020 176.675 176.600 0.091 0.000 1.249 140 K CA 0.118 56.452 56.287 0.077 0.000 1.193 140 K CB 0.362 32.964 32.500 0.171 0.000 1.674 140 K HN 0.079 nan 8.250 nan 0.000 0.302 141 T N -2.113 112.477 114.554 0.060 0.000 2.952 141 T HA 0.397 4.746 4.350 -0.001 0.000 0.286 141 T C 0.066 174.803 174.700 0.062 0.000 1.024 141 T CA -1.134 61.005 62.100 0.064 0.000 1.029 141 T CB 1.348 70.247 68.868 0.053 0.000 1.094 141 T HN -0.054 nan 8.240 nan 0.000 0.515 142 L N 2.673 123.935 121.223 0.066 0.000 2.371 142 L HA 0.407 4.747 4.340 -0.001 0.000 0.272 142 L C -1.946 174.939 176.870 0.025 0.000 1.124 142 L CA -2.422 52.441 54.840 0.040 0.000 0.816 142 L CB 0.267 42.338 42.059 0.021 0.000 1.129 142 L HN 0.592 nan 8.230 nan 0.000 0.448 143 P HA 0.131 nan 4.420 nan 0.000 0.261 143 P C 0.709 178.014 177.300 0.009 0.000 1.203 143 P CA 0.570 63.680 63.100 0.017 0.000 0.767 143 P CB 0.680 32.387 31.700 0.012 0.000 0.785 144 G N 2.948 111.761 108.800 0.021 0.000 2.213 144 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.226 144 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.226 144 G C 0.475 175.370 174.900 -0.009 0.000 0.992 144 G CA 0.036 45.142 45.100 0.010 0.000 0.632 144 G HN 0.490 nan 8.290 nan 0.000 0.511 145 L N 0.061 121.283 121.223 -0.003 0.000 2.858 145 L HA 0.373 4.712 4.340 -0.001 0.000 0.251 145 L C 2.320 179.200 176.870 0.016 0.000 1.149 145 L CA 0.372 55.205 54.840 -0.011 0.000 0.955 145 L CB 0.096 42.145 42.059 -0.018 0.000 1.289 145 L HN 0.248 nan 8.230 nan 0.000 0.542 146 R N 1.695 122.220 120.500 0.041 0.000 2.133 146 R HA -0.277 4.062 4.340 -0.001 0.000 0.245 146 R C 2.248 178.580 176.300 0.054 0.000 1.137 146 R CA 2.291 58.430 56.100 0.065 0.000 0.947 146 R CB -0.251 30.108 30.300 0.098 0.000 0.865 146 R HN 0.338 nan 8.270 nan 0.000 0.437 147 A N 0.786 123.610 122.820 0.007 0.000 1.908 147 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 147 A C 2.282 179.812 177.584 -0.089 0.000 1.181 147 A CA 1.602 53.574 52.037 -0.109 0.000 0.627 147 A CB -0.547 18.068 19.000 -0.642 0.000 0.818 147 A HN 0.405 nan 8.150 nan 0.000 0.445 148 L N -1.055 120.118 121.223 -0.083 0.000 2.027 148 L HA -0.229 4.110 4.340 -0.001 0.000 0.206 148 L C 2.929 179.868 176.870 0.115 0.000 1.074 148 L CA 1.534 56.382 54.840 0.014 0.000 0.745 148 L CB -0.687 41.365 42.059 -0.011 0.000 0.898 148 L HN 0.477 nan 8.230 nan 0.000 0.433 149 Q N -0.063 119.788 119.800 0.086 0.000 2.135 149 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 149 Q C 2.199 178.219 176.000 0.034 0.000 0.981 149 Q CA 1.433 57.278 55.803 0.071 0.000 0.856 149 Q CB -0.079 28.706 28.738 0.079 0.000 0.902 149 Q HN 0.228 nan 8.270 nan 0.000 0.425 150 K N 0.147 120.579 120.400 0.053 0.000 2.097 150 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 150 K C 1.727 178.353 176.600 0.044 0.000 1.050 150 K CA 0.998 57.311 56.287 0.044 0.000 0.938 150 K CB -0.387 32.161 32.500 0.080 0.000 0.718 150 K HN 0.250 nan 8.250 nan 0.000 0.442 151 Y N 0.441 120.723 120.300 -0.030 0.000 2.145 151 Y HA -0.182 4.368 4.550 -0.001 0.000 0.286 151 Y C 1.905 177.787 175.900 -0.029 0.000 1.145 151 Y CA 1.639 59.718 58.100 -0.034 0.000 1.148 151 Y CB -0.651 37.773 38.460 -0.060 0.000 0.981 151 Y HN 0.040 nan 8.280 nan 0.000 0.507 152 A N 0.176 122.858 122.820 -0.230 0.000 1.933 152 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 152 A C 2.418 179.859 177.584 -0.237 0.000 1.175 152 A CA 2.308 54.173 52.037 -0.287 0.000 0.628 152 A CB -1.683 17.255 19.000 -0.104 0.000 0.814 152 A HN 0.672 nan 8.150 nan 0.000 0.444 153 V N -1.188 118.630 119.914 -0.160 0.000 2.427 153 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 153 V C 2.233 178.246 176.094 -0.135 0.000 1.051 153 V CA 2.367 64.588 62.300 -0.131 0.000 1.048 153 V CB -0.840 30.918 31.823 -0.109 0.000 0.666 153 V HN 0.560 nan 8.190 nan 0.000 0.456 154 R N -0.062 120.343 120.500 -0.159 0.000 2.096 154 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 154 R C 2.369 178.561 176.300 -0.179 0.000 1.127 154 R CA 2.063 58.079 56.100 -0.139 0.000 0.968 154 R CB -0.578 29.650 30.300 -0.120 0.000 0.861 154 R HN 0.662 nan 8.270 nan 0.000 0.440 155 T N -0.847 113.524 114.554 -0.306 0.000 2.867 155 T HA -0.072 4.277 4.350 -0.001 0.000 0.268 155 T C 1.583 176.194 174.700 -0.149 0.000 1.057 155 T CA 1.299 63.233 62.100 -0.276 0.000 1.136 155 T CB -0.216 68.389 68.868 -0.438 0.000 0.874 155 T HN 0.501 nan 8.240 nan 0.000 0.466 156 G N 0.029 108.752 108.800 -0.129 0.000 2.650 156 G HA2 0.329 4.288 3.960 -0.001 0.000 0.214 156 G HA3 0.329 4.288 3.960 -0.001 0.000 0.214 156 G C 1.117 175.993 174.900 -0.040 0.000 1.136 156 G CA 0.598 45.656 45.100 -0.070 0.000 0.789 156 G HN 0.780 nan 8.290 nan 0.000 0.536 157 G N -1.784 106.986 108.800 -0.050 0.000 2.175 157 G HA2 0.075 4.034 3.960 -0.001 0.000 0.182 157 G HA3 0.075 4.034 3.960 -0.001 0.000 0.182 157 G C 0.651 175.542 174.900 -0.015 0.000 1.003 157 G CA 0.116 45.202 45.100 -0.023 0.000 0.666 157 G HN 0.916 nan 8.290 nan 0.000 0.506 158 G N -0.906 107.873 108.800 -0.035 0.000 2.557 158 G HA2 0.743 4.702 3.960 -0.001 0.000 0.292 158 G HA3 0.743 4.702 3.960 -0.001 0.000 0.292 158 G C 0.090 174.967 174.900 -0.039 0.000 1.237 158 G CA 0.163 45.242 45.100 -0.036 0.000 0.978 158 G HN 1.599 nan 8.290 nan 0.000 0.498 159 V N -1.043 118.842 119.914 -0.048 0.000 2.656 159 V HA 0.556 4.675 4.120 -0.001 0.000 0.307 159 V C -0.825 175.226 176.094 -0.072 0.000 1.051 159 V CA -1.465 60.803 62.300 -0.053 0.000 0.893 159 V CB 1.720 33.513 31.823 -0.050 0.000 0.999 159 V HN 0.551 nan 8.190 nan 0.000 0.426 160 N N 3.439 122.117 118.700 -0.037 0.000 2.513 160 N HA 0.301 5.040 4.740 -0.001 0.000 0.268 160 N C 0.047 175.567 175.510 0.017 0.000 1.180 160 N CA 0.112 53.159 53.050 -0.004 0.000 0.948 160 N CB 0.802 39.307 38.487 0.030 0.000 1.083 160 N HN 1.036 nan 8.380 nan 0.000 0.455 161 H N 1.756 120.766 119.070 -0.100 0.000 4.454 161 H HA 0.324 4.879 4.556 -0.001 0.000 0.151 161 H C 0.003 175.289 175.328 -0.069 0.000 1.426 161 H CA -0.443 55.533 56.048 -0.120 0.000 1.393 161 H CB 0.770 30.446 29.762 -0.144 0.000 1.523 161 H HN 0.262 nan 8.280 nan 0.000 0.420 162 R N 1.571 121.939 120.500 -0.221 0.000 2.357 162 R HA 0.145 4.484 4.340 -0.001 0.000 0.296 162 R C 0.686 176.935 176.300 -0.084 0.000 1.052 162 R CA -0.149 55.822 56.100 -0.214 0.000 0.988 162 R CB 1.346 31.422 30.300 -0.374 0.000 1.025 162 R HN 0.522 nan 8.270 nan 0.000 0.469 163 L N 0.888 122.090 121.223 -0.036 0.000 2.477 163 L HA 0.207 4.546 4.340 -0.001 0.000 0.220 163 L C 1.145 178.015 176.870 0.000 0.000 1.106 163 L CA 0.333 55.182 54.840 0.015 0.000 0.851 163 L CB 0.206 42.291 42.059 0.043 0.000 0.994 163 L HN 0.813 nan 8.230 nan 0.000 0.462 164 G N -2.098 106.680 108.800 -0.037 0.000 2.488 164 G HA2 0.260 4.219 3.960 -0.001 0.000 0.301 164 G HA3 0.260 4.219 3.960 -0.001 0.000 0.301 164 G C -0.505 174.364 174.900 -0.051 0.000 1.339 164 G CA -0.704 44.376 45.100 -0.035 0.000 0.803 164 G HN -0.332 nan 8.290 nan 0.000 0.482 165 L N 0.906 122.105 121.223 -0.040 0.000 2.131 165 L HA 0.132 4.471 4.340 -0.001 0.000 0.210 165 L C 2.742 179.584 176.870 -0.046 0.000 1.092 165 L CA 2.710 57.527 54.840 -0.039 0.000 0.759 165 L CB -0.834 41.209 42.059 -0.026 0.000 0.903 165 L HN 0.772 nan 8.230 nan 0.000 0.435 166 G N -2.429 106.341 108.800 -0.049 0.000 2.985 166 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.209 166 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.209 166 G C 1.101 175.970 174.900 -0.051 0.000 1.165 166 G CA 0.262 45.332 45.100 -0.050 0.000 0.776 166 G HN 0.309 nan 8.290 nan 0.000 0.541 167 D N 0.753 121.120 120.400 -0.055 0.000 2.106 167 D HA 0.159 4.798 4.640 -0.001 0.000 0.191 167 D C 1.414 177.690 176.300 -0.040 0.000 0.997 167 D CA 1.815 55.784 54.000 -0.051 0.000 0.834 167 D CB 0.125 40.886 40.800 -0.066 0.000 0.956 167 D HN 0.427 nan 8.370 nan 0.000 0.448 168 A N -1.407 121.387 122.820 -0.044 0.000 2.599 168 A HA 0.747 5.067 4.320 -0.001 0.000 0.290 168 A C -1.574 175.989 177.584 -0.037 0.000 1.101 168 A CA -0.284 51.736 52.037 -0.029 0.000 0.674 168 A CB 1.163 20.157 19.000 -0.010 0.000 1.277 168 A HN 0.100 nan 8.150 nan 0.000 0.419 169 A N 0.825 123.627 122.820 -0.029 0.000 2.269 169 A HA 0.588 4.907 4.320 -0.001 0.000 0.302 169 A C -0.541 177.031 177.584 -0.021 0.000 1.266 169 A CA -0.242 51.771 52.037 -0.041 0.000 0.894 169 A CB 0.104 19.078 19.000 -0.043 0.000 1.147 169 A HN 1.289 nan 8.150 nan 0.000 0.537 170 L N 5.204 126.416 121.223 -0.018 0.000 2.318 170 L HA 0.469 4.808 4.340 -0.001 0.000 0.277 170 L C -1.308 175.615 176.870 0.089 0.000 1.008 170 L CA -0.566 54.290 54.840 0.026 0.000 0.846 170 L CB 0.691 42.760 42.059 0.016 0.000 1.220 170 L HN 0.612 nan 8.230 nan 0.000 0.423 171 I N 5.574 126.203 120.570 0.097 0.000 2.379 171 I HA 0.195 4.364 4.170 -0.001 0.000 0.290 171 I C 0.555 176.791 176.117 0.199 0.000 1.063 171 I CA 0.404 61.825 61.300 0.203 0.000 1.351 171 I CB 0.700 38.763 38.000 0.106 0.000 1.410 171 I HN 0.503 nan 8.210 nan 0.000 0.505 172 K N 4.408 124.959 120.400 0.252 0.000 2.393 172 K HA 0.307 4.626 4.320 -0.001 0.000 0.241 172 K C 0.853 177.406 176.600 -0.078 0.000 1.055 172 K CA -0.709 55.574 56.287 -0.007 0.000 0.951 172 K CB 0.808 33.223 32.500 -0.142 0.000 1.285 172 K HN 0.574 nan 8.250 nan 0.000 0.500 173 D N 0.779 121.125 120.400 -0.092 0.000 2.106 173 D HA -0.268 4.372 4.640 -0.001 0.000 0.191 173 D C 0.825 177.061 176.300 -0.108 0.000 0.997 173 D CA 1.666 55.624 54.000 -0.070 0.000 0.834 173 D CB -0.531 40.236 40.800 -0.055 0.000 0.956 173 D HN 0.418 nan 8.370 nan 0.000 0.448 174 N N 1.011 119.580 118.700 -0.218 0.000 2.104 174 N HA -0.172 4.567 4.740 -0.001 0.000 0.190 174 N C 1.820 177.241 175.510 -0.149 0.000 1.024 174 N CA 1.254 54.175 53.050 -0.216 0.000 0.853 174 N CB -0.613 37.687 38.487 -0.312 0.000 1.008 174 N HN 0.472 nan 8.380 nan 0.000 0.424 175 H N 0.848 119.918 119.070 0.001 0.000 2.357 175 H HA 0.056 4.611 4.556 -0.001 0.000 0.301 175 H C 2.486 177.816 175.328 0.003 0.000 1.082 175 H CA 0.448 56.496 56.048 0.001 0.000 1.342 175 H CB -0.598 29.163 29.762 -0.001 0.000 1.389 175 H HN -0.008 nan 8.280 nan 0.000 0.511 176 V N 1.547 121.519 119.914 0.096 0.000 2.287 176 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 176 V C 2.844 178.961 176.094 0.038 0.000 1.053 176 V CA 1.682 64.017 62.300 0.058 0.000 1.027 176 V CB -1.133 30.712 31.823 0.035 0.000 0.646 176 V HN 0.490 nan 8.190 nan 0.000 0.447 177 A N 0.190 123.022 122.820 0.020 0.000 1.859 177 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 177 A C 2.458 180.056 177.584 0.023 0.000 1.198 177 A CA 2.630 54.674 52.037 0.013 0.000 0.629 177 A CB -1.110 17.888 19.000 -0.003 0.000 0.830 177 A HN 0.620 nan 8.150 nan 0.000 0.446 178 A N -0.561 122.279 122.820 0.034 0.000 1.940 178 A HA 0.139 4.458 4.320 -0.001 0.000 0.219 178 A C 2.444 180.049 177.584 0.035 0.000 1.176 178 A CA 2.260 54.320 52.037 0.037 0.000 0.631 178 A CB -0.913 18.121 19.000 0.057 0.000 0.814 178 A HN 1.169 nan 8.150 nan 0.000 0.446 179 A N -2.521 120.324 122.820 0.043 0.000 2.016 179 A HA 0.378 4.697 4.320 -0.001 0.000 0.217 179 A C 2.068 179.668 177.584 0.025 0.000 1.162 179 A CA 1.677 53.734 52.037 0.033 0.000 0.662 179 A CB -0.587 18.437 19.000 0.040 0.000 0.812 179 A HN 1.796 nan 8.150 nan 0.000 0.450 180 G N -1.623 107.192 108.800 0.025 0.000 2.659 180 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.202 180 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.202 180 G C 0.500 175.413 174.900 0.021 0.000 1.186 180 G CA 0.563 45.675 45.100 0.020 0.000 0.783 180 G HN 1.860 nan 8.290 nan 0.000 0.521 181 S N -0.919 114.796 115.700 0.024 0.000 2.685 181 S HA 0.687 5.156 4.470 -0.001 0.000 0.282 181 S C 1.118 175.737 174.600 0.032 0.000 1.159 181 S CA 0.363 58.578 58.200 0.026 0.000 0.833 181 S CB 1.663 64.876 63.200 0.022 0.000 1.151 181 S HN 1.129 nan 8.310 nan 0.000 0.485 182 V N 1.003 120.937 119.914 0.033 0.000 2.343 182 V HA -0.116 4.004 4.120 -0.001 0.000 0.247 182 V C 2.371 178.486 176.094 0.034 0.000 1.051 182 V CA 1.847 64.169 62.300 0.038 0.000 1.036 182 V CB -1.334 30.512 31.823 0.038 0.000 0.654 182 V HN 0.734 nan 8.190 nan 0.000 0.451 183 V N 0.199 120.130 119.914 0.028 0.000 2.427 183 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 183 V C 2.346 178.453 176.094 0.021 0.000 1.051 183 V CA 1.948 64.263 62.300 0.024 0.000 1.048 183 V CB -0.755 31.081 31.823 0.021 0.000 0.666 183 V HN 0.484 nan 8.190 nan 0.000 0.456 184 D N 0.932 121.346 120.400 0.022 0.000 2.087 184 D HA -0.166 4.474 4.640 -0.001 0.000 0.192 184 D C 2.301 178.614 176.300 0.021 0.000 0.993 184 D CA 1.957 55.969 54.000 0.020 0.000 0.828 184 D CB -0.449 40.364 40.800 0.022 0.000 0.968 184 D HN 0.408 nan 8.370 nan 0.000 0.448 185 A N 1.035 123.874 122.820 0.031 0.000 1.883 185 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 185 A C 2.410 180.005 177.584 0.017 0.000 1.186 185 A CA 1.187 53.244 52.037 0.034 0.000 0.624 185 A CB -1.015 18.028 19.000 0.071 0.000 0.822 185 A HN 0.286 nan 8.150 nan 0.000 0.444 186 L N -1.083 120.153 121.223 0.021 0.000 2.013 186 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 186 L C 2.850 179.723 176.870 0.005 0.000 1.073 186 L CA 1.498 56.346 54.840 0.014 0.000 0.753 186 L CB -0.266 41.804 42.059 0.018 0.000 0.890 186 L HN 0.317 nan 8.230 nan 0.000 0.432 187 R N -0.235 120.269 120.500 0.007 0.000 2.073 187 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 187 R C 2.202 178.501 176.300 -0.003 0.000 1.134 187 R CA 1.386 57.488 56.100 0.003 0.000 0.952 187 R CB -1.230 29.073 30.300 0.006 0.000 0.850 187 R HN 0.468 nan 8.270 nan 0.000 0.433 188 A N 0.805 123.624 122.820 -0.003 0.000 1.859 188 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 188 A C 2.489 180.060 177.584 -0.021 0.000 1.198 188 A CA 2.245 54.276 52.037 -0.010 0.000 0.629 188 A CB -0.862 18.133 19.000 -0.009 0.000 0.830 188 A HN 0.121 nan 8.150 nan 0.000 0.446 189 V N 0.165 120.062 119.914 -0.029 0.000 2.407 189 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 189 V C 2.655 178.734 176.094 -0.026 0.000 1.055 189 V CA 1.896 64.172 62.300 -0.040 0.000 1.049 189 V CB -0.899 30.892 31.823 -0.053 0.000 0.662 189 V HN 0.441 nan 8.190 nan 0.000 0.455 190 R N 0.650 121.140 120.500 -0.016 0.000 2.105 190 R HA -0.124 4.216 4.340 -0.001 0.000 0.239 190 R C 1.976 178.269 176.300 -0.012 0.000 1.135 190 R CA 1.386 57.480 56.100 -0.011 0.000 0.967 190 R CB -0.829 29.468 30.300 -0.005 0.000 0.861 190 R HN 0.635 nan 8.270 nan 0.000 0.442 191 N N 0.022 118.714 118.700 -0.012 0.000 2.290 191 N HA -0.013 4.726 4.740 -0.001 0.000 0.179 191 N C 1.665 177.166 175.510 -0.016 0.000 1.016 191 N CA 0.889 53.932 53.050 -0.012 0.000 0.871 191 N CB 0.108 38.589 38.487 -0.009 0.000 0.987 191 N HN 0.143 nan 8.380 nan 0.000 0.431 192 A N 0.967 123.775 122.820 -0.021 0.000 1.897 192 A HA 0.230 4.549 4.320 -0.001 0.000 0.215 192 A C 1.231 178.799 177.584 -0.026 0.000 1.181 192 A CA 1.386 53.408 52.037 -0.025 0.000 0.620 192 A CB -0.021 18.959 19.000 -0.033 0.000 0.821 192 A HN 0.242 nan 8.150 nan 0.000 0.443 193 A N -0.645 122.159 122.820 -0.027 0.000 3.216 193 A HA 0.565 4.884 4.320 -0.001 0.000 0.321 193 A C -1.618 175.954 177.584 -0.020 0.000 1.042 193 A CA -0.779 51.242 52.037 -0.026 0.000 0.838 193 A CB 0.438 19.418 19.000 -0.033 0.000 1.136 193 A HN 0.199 nan 8.150 nan 0.000 0.483 194 P HA -0.178 nan 4.420 nan 0.000 0.225 194 P C 0.499 177.793 177.300 -0.010 0.000 1.148 194 P CA 1.373 64.466 63.100 -0.011 0.000 0.779 194 P CB 0.189 31.884 31.700 -0.009 0.000 0.780 195 D N -1.160 119.232 120.400 -0.012 0.000 2.289 195 D HA -0.027 4.612 4.640 -0.001 0.000 0.207 195 D C 0.844 177.137 176.300 -0.011 0.000 0.966 195 D CA 0.090 54.083 54.000 -0.011 0.000 0.868 195 D CB -0.361 40.430 40.800 -0.014 0.000 0.943 195 D HN 0.139 nan 8.370 nan 0.000 0.514 196 L N 1.592 122.807 121.223 -0.014 0.000 2.375 196 L HA 0.362 4.701 4.340 -0.001 0.000 0.271 196 L C -2.318 174.547 176.870 -0.008 0.000 1.107 196 L CA -2.051 52.780 54.840 -0.014 0.000 0.806 196 L CB 1.054 43.099 42.059 -0.023 0.000 1.146 196 L HN -0.259 nan 8.230 nan 0.000 0.447 197 P HA 0.158 nan 4.420 nan 0.000 0.276 197 P C -1.001 176.305 177.300 0.010 0.000 1.243 197 P CA -0.328 62.778 63.100 0.009 0.000 0.768 197 P CB 0.414 32.125 31.700 0.018 0.000 0.856 198 C N 3.892 123.200 119.300 0.013 0.000 2.463 198 C HA 0.353 4.812 4.460 -0.001 0.000 0.380 198 C C 0.500 175.507 174.990 0.028 0.000 1.264 198 C CA -0.089 58.937 59.018 0.013 0.000 2.161 198 C CB -0.430 27.316 27.740 0.011 0.000 2.515 198 C HN 0.562 nan 8.230 nan 0.000 0.565 199 E N 1.144 121.362 120.200 0.031 0.000 2.287 199 E HA 0.468 4.817 4.350 -0.001 0.000 0.274 199 E C -1.430 175.194 176.600 0.039 0.000 0.896 199 E CA -0.334 56.093 56.400 0.045 0.000 0.788 199 E CB 2.151 31.893 29.700 0.069 0.000 1.244 199 E HN 0.438 nan 8.360 nan 0.000 0.408 200 V N 2.387 122.321 119.914 0.034 0.000 2.540 200 V HA 0.370 4.489 4.120 -0.001 0.000 0.302 200 V C -0.859 175.248 176.094 0.021 0.000 1.035 200 V CA -0.481 61.839 62.300 0.034 0.000 0.873 200 V CB 1.780 33.622 31.823 0.033 0.000 0.992 200 V HN 0.746 nan 8.190 nan 0.000 0.428 201 E N 4.596 124.811 120.200 0.025 0.000 2.167 201 E HA 0.557 4.907 4.350 -0.001 0.000 0.284 201 E C -0.811 175.798 176.600 0.015 0.000 1.016 201 E CA -0.512 55.892 56.400 0.006 0.000 0.817 201 E CB 1.657 31.363 29.700 0.011 0.000 1.080 201 E HN 0.825 nan 8.360 nan 0.000 0.397 202 V N 2.025 121.940 119.914 0.001 0.000 2.628 202 V HA 0.473 4.592 4.120 -0.001 0.000 0.306 202 V C -0.267 175.910 176.094 0.139 0.000 1.045 202 V CA -0.649 61.688 62.300 0.062 0.000 0.905 202 V CB 1.890 33.761 31.823 0.079 0.000 0.997 202 V HN 0.751 nan 8.190 nan 0.000 0.436 203 D N 1.609 122.138 120.400 0.215 0.000 2.479 203 D HA 0.274 4.913 4.640 -0.001 0.000 0.218 203 D C 0.322 176.793 176.300 0.285 0.000 1.177 203 D CA 0.577 54.768 54.000 0.319 0.000 0.830 203 D CB 0.304 41.193 40.800 0.148 0.000 1.014 203 D HN 0.999 nan 8.370 nan 0.000 0.503 204 S N -1.274 114.583 115.700 0.262 0.000 2.570 204 S HA 0.402 4.871 4.470 -0.001 0.000 0.270 204 S C 0.374 175.015 174.600 0.068 0.000 1.149 204 S CA -0.873 57.323 58.200 -0.007 0.000 0.837 204 S CB 0.919 64.116 63.200 -0.005 0.000 1.124 204 S HN -0.018 nan 8.310 nan 0.000 0.465 205 L N 0.883 122.041 121.223 -0.109 0.000 2.291 205 L HA 0.039 4.379 4.340 -0.001 0.000 0.214 205 L C 2.163 179.062 176.870 0.049 0.000 1.120 205 L CA 1.078 55.922 54.840 0.007 0.000 0.799 205 L CB -0.425 41.589 42.059 -0.074 0.000 0.925 205 L HN 0.728 nan 8.230 nan 0.000 0.446 206 E N -0.160 120.056 120.200 0.027 0.000 2.072 206 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 206 E C 2.181 178.811 176.600 0.051 0.000 0.985 206 E CA 1.017 57.438 56.400 0.035 0.000 0.801 206 E CB -0.116 29.598 29.700 0.023 0.000 0.750 206 E HN 0.441 nan 8.360 nan 0.000 0.452 207 Q N -0.120 119.720 119.800 0.067 0.000 2.119 207 Q HA -0.104 4.236 4.340 -0.001 0.000 0.201 207 Q C 2.193 178.239 176.000 0.077 0.000 0.972 207 Q CA 0.795 56.640 55.803 0.070 0.000 0.847 207 Q CB -0.143 28.645 28.738 0.082 0.000 0.903 207 Q HN 0.206 nan 8.270 nan 0.000 0.433 208 L N 1.422 122.710 121.223 0.109 0.000 1.989 208 L HA -0.240 4.099 4.340 -0.001 0.000 0.211 208 L C 1.517 178.426 176.870 0.066 0.000 1.071 208 L CA 2.012 56.911 54.840 0.098 0.000 0.749 208 L CB -0.457 41.690 42.059 0.147 0.000 0.890 208 L HN 0.117 nan 8.230 nan 0.000 0.431 209 D N 0.013 120.450 120.400 0.062 0.000 2.123 209 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 209 D C 2.179 178.502 176.300 0.038 0.000 0.992 209 D CA 1.597 55.625 54.000 0.046 0.000 0.833 209 D CB -0.310 40.515 40.800 0.042 0.000 0.954 209 D HN 0.557 nan 8.370 nan 0.000 0.455 210 A N 0.688 123.532 122.820 0.039 0.000 1.933 210 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 210 A C 2.417 180.019 177.584 0.031 0.000 1.175 210 A CA 2.033 54.090 52.037 0.033 0.000 0.628 210 A CB -0.494 18.526 19.000 0.034 0.000 0.814 210 A HN 0.265 nan 8.150 nan 0.000 0.444 211 V N -3.355 116.580 119.914 0.034 0.000 3.307 211 V HA 0.121 4.240 4.120 -0.001 0.000 0.253 211 V C 2.081 178.190 176.094 0.025 0.000 1.149 211 V CA 0.771 63.088 62.300 0.029 0.000 1.112 211 V CB -0.681 31.160 31.823 0.030 0.000 0.777 211 V HN 0.380 nan 8.190 nan 0.000 0.464 212 L N 1.002 122.241 121.223 0.027 0.000 2.021 212 L HA -0.102 4.237 4.340 -0.001 0.000 0.215 212 L C 0.552 177.433 176.870 0.020 0.000 1.074 212 L CA 2.804 57.658 54.840 0.024 0.000 0.760 212 L CB -1.501 40.574 42.059 0.027 0.000 0.889 212 L HN 0.380 nan 8.230 nan 0.000 0.433 213 P HA -0.166 nan 4.420 nan 0.000 0.220 213 P C 0.896 178.205 177.300 0.015 0.000 1.148 213 P CA 1.214 64.324 63.100 0.016 0.000 0.803 213 P CB -0.088 31.622 31.700 0.017 0.000 0.782 214 E N 0.549 120.759 120.200 0.016 0.000 2.409 214 E HA -0.077 4.273 4.350 -0.001 0.000 0.198 214 E C 0.427 177.035 176.600 0.013 0.000 1.024 214 E CA 0.262 56.670 56.400 0.014 0.000 0.861 214 E CB -0.611 29.099 29.700 0.015 0.000 0.788 214 E HN 0.353 nan 8.360 nan 0.000 0.521 215 K N 0.917 121.325 120.400 0.014 0.000 3.419 215 K HA -0.147 4.172 4.320 -0.001 0.000 0.272 215 K C -2.303 174.305 176.600 0.013 0.000 0.973 215 K CA 0.260 56.555 56.287 0.013 0.000 0.749 215 K CB -1.239 31.267 32.500 0.011 0.000 1.403 215 K HN 0.250 nan 8.250 nan 0.000 0.456 216 P HA 0.030 nan 4.420 nan 0.000 0.274 216 P C 0.399 177.711 177.300 0.019 0.000 1.246 216 P CA -0.017 63.093 63.100 0.017 0.000 0.795 216 P CB 0.766 32.477 31.700 0.018 0.000 1.006 217 E N -0.432 119.781 120.200 0.023 0.000 2.106 217 E HA 0.007 4.356 4.350 -0.001 0.000 0.192 217 E C 0.354 176.976 176.600 0.037 0.000 0.984 217 E CA 1.072 57.489 56.400 0.028 0.000 0.806 217 E CB -0.068 29.651 29.700 0.032 0.000 0.750 217 E HN 0.202 nan 8.360 nan 0.000 0.458 218 L N 0.584 121.830 121.223 0.038 0.000 2.526 218 L HA 0.412 4.751 4.340 -0.001 0.000 0.263 218 L C -1.600 175.288 176.870 0.029 0.000 0.943 218 L CA -0.437 54.429 54.840 0.044 0.000 0.859 218 L CB 1.374 43.471 42.059 0.065 0.000 1.313 218 L HN -0.068 nan 8.230 nan 0.000 0.406 219 I N 4.935 125.511 120.570 0.010 0.000 2.404 219 I HA 0.342 4.511 4.170 -0.001 0.000 0.293 219 I C -0.614 175.476 176.117 -0.045 0.000 0.992 219 I CA -0.783 60.508 61.300 -0.016 0.000 1.149 219 I CB 2.194 40.176 38.000 -0.029 0.000 1.315 219 I HN 0.439 nan 8.210 nan 0.000 0.446 220 L N 6.939 128.130 121.223 -0.054 0.000 2.257 220 L HA 0.382 4.721 4.340 -0.001 0.000 0.290 220 L C -0.395 176.353 176.870 -0.202 0.000 1.044 220 L CA -0.200 54.590 54.840 -0.084 0.000 0.810 220 L CB 0.916 42.959 42.059 -0.027 0.000 1.193 220 L HN 0.435 nan 8.230 nan 0.000 0.425 221 L N 3.825 124.843 121.223 -0.341 0.000 2.312 221 L HA 0.243 4.582 4.340 -0.001 0.000 0.287 221 L C -0.231 176.376 176.870 -0.439 0.000 1.091 221 L CA -0.396 53.987 54.840 -0.760 0.000 0.846 221 L CB 0.355 41.794 42.059 -1.032 0.000 1.219 221 L HN 0.512 nan 8.230 nan 0.000 0.439 222 D N 4.592 124.859 120.400 -0.222 0.000 2.336 222 D HA 0.057 4.696 4.640 -0.001 0.000 0.249 222 D C 0.318 176.723 176.300 0.175 0.000 1.213 222 D CA 0.076 54.074 54.000 -0.002 0.000 0.870 222 D CB 0.317 41.136 40.800 0.031 0.000 1.076 222 D HN 0.402 nan 8.370 nan 0.000 0.483 223 N N 3.307 122.087 118.700 0.133 0.000 2.696 223 N HA -0.224 4.516 4.740 -0.001 0.000 0.256 223 N C -1.037 174.668 175.510 0.326 0.000 1.031 223 N CA 0.557 53.714 53.050 0.178 0.000 0.730 223 N CB -0.871 37.688 38.487 0.120 0.000 0.894 223 N HN 0.293 nan 8.380 nan 0.000 0.544 224 F N 0.763 120.725 119.950 0.020 0.000 2.397 224 F HA 0.571 5.098 4.527 -0.001 0.000 0.331 224 F C 1.220 177.048 175.800 0.046 0.000 1.090 224 F CA -1.146 56.838 58.000 -0.028 0.000 1.065 224 F CB 0.957 39.931 39.000 -0.044 0.000 1.184 224 F HN 0.173 nan 8.300 nan 0.000 0.499 225 A N 2.371 125.172 122.820 -0.032 0.000 2.327 225 A HA 0.399 4.718 4.320 -0.001 0.000 0.255 225 A C 1.102 178.608 177.584 -0.129 0.000 1.099 225 A CA -0.386 51.615 52.037 -0.060 0.000 0.801 225 A CB 0.135 19.006 19.000 -0.215 0.000 1.062 225 A HN 0.656 nan 8.150 nan 0.000 0.496 226 V N 0.800 120.590 119.914 -0.206 0.000 2.407 226 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 226 V C 2.278 178.316 176.094 -0.092 0.000 1.055 226 V CA 2.248 64.338 62.300 -0.349 0.000 1.049 226 V CB -1.192 30.385 31.823 -0.411 0.000 0.662 226 V HN 1.056 nan 8.190 nan 0.000 0.455 227 W N 0.939 122.198 121.300 -0.069 0.000 2.374 227 W HA -0.188 4.471 4.660 -0.001 0.000 0.288 227 W C 1.763 178.283 176.519 0.003 0.000 1.218 227 W CA 1.185 58.509 57.345 -0.034 0.000 1.245 227 W CB -0.910 28.528 29.460 -0.037 0.000 1.126 227 W HN 0.297 nan 8.180 nan 0.000 0.545 228 Q N 0.605 119.909 119.800 -0.826 0.000 2.311 228 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 228 Q C 2.231 178.193 176.000 -0.063 0.000 0.954 228 Q CA 2.002 57.352 55.803 -0.755 0.000 0.885 228 Q CB -0.211 27.832 28.738 -1.159 0.000 0.963 228 Q HN 0.180 nan 8.270 nan 0.000 0.471 229 T N 0.552 115.139 114.554 0.055 0.000 2.896 229 T HA -0.160 4.190 4.350 -0.001 0.000 0.263 229 T C 1.709 176.461 174.700 0.087 0.000 1.050 229 T CA 1.206 63.401 62.100 0.159 0.000 1.140 229 T CB -0.074 68.888 68.868 0.156 0.000 0.877 229 T HN 0.162 nan 8.240 nan 0.000 0.457 230 Q N 1.380 121.217 119.800 0.061 0.000 2.061 230 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 230 Q C 2.266 178.316 176.000 0.083 0.000 0.984 230 Q CA 2.113 57.957 55.803 0.069 0.000 0.846 230 Q CB -0.988 27.802 28.738 0.086 0.000 0.902 230 Q HN 0.436 nan 8.270 nan 0.000 0.421 231 T N 0.574 115.192 114.554 0.106 0.000 2.652 231 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 231 T C 1.773 176.528 174.700 0.091 0.000 1.039 231 T CA 1.721 63.886 62.100 0.110 0.000 1.153 231 T CB -0.843 68.101 68.868 0.126 0.000 0.863 231 T HN 0.498 nan 8.240 nan 0.000 0.428 232 A N 0.910 123.796 122.820 0.110 0.000 1.948 232 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 232 A C 2.599 180.219 177.584 0.060 0.000 1.177 232 A CA 1.661 53.766 52.037 0.112 0.000 0.636 232 A CB -1.062 18.031 19.000 0.154 0.000 0.815 232 A HN 0.383 nan 8.150 nan 0.000 0.449 233 V N -0.583 119.361 119.914 0.050 0.000 2.358 233 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 233 V C 2.606 178.717 176.094 0.029 0.000 1.047 233 V CA 2.175 64.492 62.300 0.028 0.000 1.035 233 V CB -0.901 30.935 31.823 0.022 0.000 0.658 233 V HN 0.635 nan 8.190 nan 0.000 0.452 234 Q N -0.222 119.603 119.800 0.041 0.000 2.061 234 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 234 Q C 2.527 178.549 176.000 0.035 0.000 0.984 234 Q CA 1.955 57.781 55.803 0.038 0.000 0.846 234 Q CB -0.215 28.552 28.738 0.049 0.000 0.902 234 Q HN 0.573 nan 8.270 nan 0.000 0.421 235 R N 0.076 120.602 120.500 0.044 0.000 2.073 235 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 235 R C 2.420 178.737 176.300 0.029 0.000 1.134 235 R CA 1.096 57.219 56.100 0.039 0.000 0.952 235 R CB -0.354 29.976 30.300 0.050 0.000 0.850 235 R HN 0.123 nan 8.270 nan 0.000 0.433 236 R N 1.555 122.070 120.500 0.026 0.000 2.073 236 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 236 R C 1.167 177.473 176.300 0.010 0.000 1.134 236 R CA 1.920 58.029 56.100 0.015 0.000 0.952 236 R CB -0.567 29.737 30.300 0.007 0.000 0.850 236 R HN 0.148 nan 8.270 nan 0.000 0.433 237 D N -0.002 120.404 120.400 0.010 0.000 2.182 237 D HA -0.116 4.524 4.640 -0.001 0.000 0.201 237 D C 1.853 178.158 176.300 0.009 0.000 0.986 237 D CA 1.954 55.957 54.000 0.006 0.000 0.847 237 D CB 0.027 40.831 40.800 0.007 0.000 0.942 237 D HN 0.448 nan 8.370 nan 0.000 0.467 238 S N -0.658 115.050 115.700 0.013 0.000 2.456 238 S HA 0.107 4.576 4.470 -0.001 0.000 0.224 238 S C 1.813 176.421 174.600 0.013 0.000 1.035 238 S CA -0.069 58.139 58.200 0.014 0.000 0.940 238 S CB 0.223 63.433 63.200 0.017 0.000 0.799 238 S HN 0.142 nan 8.310 nan 0.000 0.508 239 R N 1.245 121.754 120.500 0.015 0.000 2.175 239 R HA 0.477 4.816 4.340 -0.001 0.000 0.202 239 R C 0.306 176.613 176.300 0.013 0.000 1.018 239 R CA 0.766 56.875 56.100 0.015 0.000 1.029 239 R CB 0.270 30.581 30.300 0.019 0.000 0.959 239 R HN 0.398 nan 8.270 nan 0.000 0.480 240 A N 1.089 123.916 122.820 0.011 0.000 3.307 240 A HA 0.342 4.661 4.320 -0.001 0.000 0.289 240 A C -2.347 175.240 177.584 0.005 0.000 1.138 240 A CA -1.032 51.011 52.037 0.009 0.000 0.860 240 A CB 0.764 19.770 19.000 0.011 0.000 1.318 240 A HN -0.098 nan 8.150 nan 0.000 0.551 241 P HA -0.214 nan 4.420 nan 0.000 0.217 241 P C 1.665 178.962 177.300 -0.005 0.000 1.148 241 P CA 2.465 65.564 63.100 -0.001 0.000 0.834 241 P CB 0.058 31.758 31.700 -0.000 0.000 0.783 242 T N -4.136 110.418 114.554 -0.001 0.000 3.023 242 T HA 0.033 4.383 4.350 -0.001 0.000 0.266 242 T C 0.846 175.547 174.700 0.002 0.000 1.093 242 T CA 0.107 62.207 62.100 0.000 0.000 1.129 242 T CB -0.904 67.966 68.868 0.004 0.000 0.899 242 T HN -0.154 nan 8.240 nan 0.000 0.491 243 V N 3.890 123.805 119.914 0.002 0.000 2.521 243 V HA 0.209 4.328 4.120 -0.001 0.000 0.286 243 V C 0.635 176.726 176.094 -0.005 0.000 1.034 243 V CA -0.241 62.061 62.300 0.004 0.000 1.045 243 V CB 0.293 32.120 31.823 0.005 0.000 0.974 243 V HN 0.454 nan 8.190 nan 0.000 0.480 244 M N 5.207 124.810 119.600 0.004 0.000 2.291 244 M HA 0.485 4.964 4.480 -0.001 0.000 0.324 244 M C -0.733 175.563 176.300 -0.006 0.000 1.148 244 M CA -0.515 54.780 55.300 -0.009 0.000 1.104 244 M CB 1.264 33.896 32.600 0.053 0.000 1.483 244 M HN 0.310 nan 8.290 nan 0.000 0.467 245 L N 1.226 122.428 121.223 -0.035 0.000 2.401 245 L HA 0.477 4.816 4.340 -0.001 0.000 0.266 245 L C -0.531 176.335 176.870 -0.007 0.000 0.991 245 L CA -0.311 54.509 54.840 -0.033 0.000 0.818 245 L CB 1.955 43.981 42.059 -0.054 0.000 1.321 245 L HN 0.744 nan 8.230 nan 0.000 0.413 246 E N 1.249 121.448 120.200 -0.001 0.000 2.260 246 E HA 0.497 4.846 4.350 -0.001 0.000 0.266 246 E C -1.360 175.214 176.600 -0.043 0.000 0.887 246 E CA -0.397 56.024 56.400 0.035 0.000 0.777 246 E CB 1.413 31.154 29.700 0.067 0.000 1.205 246 E HN 0.571 nan 8.360 nan 0.000 0.414 247 S N 2.288 117.968 115.700 -0.034 0.000 2.528 247 S HA 0.359 4.829 4.470 -0.001 0.000 0.277 247 S C -0.505 174.035 174.600 -0.100 0.000 1.297 247 S CA -0.326 57.828 58.200 -0.078 0.000 1.052 247 S CB 1.327 64.507 63.200 -0.032 0.000 0.917 247 S HN 0.410 nan 8.310 nan 0.000 0.492 248 S N 1.014 116.646 115.700 -0.113 0.000 2.548 248 S HA 0.750 5.220 4.470 -0.001 0.000 0.276 248 S C 0.459 175.017 174.600 -0.071 0.000 1.129 248 S CA 0.291 58.438 58.200 -0.089 0.000 0.931 248 S CB 1.184 64.350 63.200 -0.058 0.000 1.068 248 S HN 1.146 nan 8.310 nan 0.000 0.480 249 G N 3.218 111.980 108.800 -0.062 0.000 2.134 249 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.225 249 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.225 249 G C 0.667 175.554 174.900 -0.021 0.000 1.944 249 G CA 0.065 45.150 45.100 -0.024 0.000 1.512 249 G HN 1.446 nan 8.290 nan 0.000 0.493 250 G N 0.917 109.702 108.800 -0.025 0.000 3.574 250 G HA2 0.511 4.470 3.960 -0.001 0.000 0.262 250 G HA3 0.511 4.470 3.960 -0.001 0.000 0.262 250 G C -0.162 174.699 174.900 -0.064 0.000 1.231 250 G CA 0.041 45.143 45.100 0.005 0.000 1.608 250 G HN 0.435 nan 8.290 nan 0.000 0.628 251 L N 1.668 122.839 121.223 -0.087 0.000 2.307 251 L HA 0.620 4.960 4.340 -0.001 0.000 0.282 251 L C 0.551 177.548 176.870 0.210 0.000 1.051 251 L CA -0.794 54.023 54.840 -0.037 0.000 0.804 251 L CB 1.471 43.503 42.059 -0.046 0.000 1.197 251 L HN 0.238 nan 8.230 nan 0.000 0.431 252 S N 2.183 118.027 115.700 0.240 0.000 2.569 252 S HA 0.417 4.886 4.470 -0.001 0.000 0.280 252 S C 0.483 175.031 174.600 -0.086 0.000 1.111 252 S CA -0.710 57.609 58.200 0.198 0.000 0.887 252 S CB 1.243 64.503 63.200 0.100 0.000 1.095 252 S HN 0.409 nan 8.310 nan 0.000 0.476 253 L N 1.634 122.608 121.223 -0.416 0.000 2.261 253 L HA -0.047 4.293 4.340 -0.001 0.000 0.216 253 L C 2.488 179.090 176.870 -0.446 0.000 1.114 253 L CA 1.848 56.119 54.840 -0.950 0.000 0.777 253 L CB -0.918 40.653 42.059 -0.814 0.000 0.910 253 L HN 0.811 nan 8.230 nan 0.000 0.440 254 Q N -1.322 118.355 119.800 -0.205 0.000 2.172 254 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 254 Q C 1.954 177.934 176.000 -0.033 0.000 0.964 254 Q CA 1.737 57.481 55.803 -0.099 0.000 0.855 254 Q CB -1.264 27.450 28.738 -0.040 0.000 0.918 254 Q HN 0.667 nan 8.270 nan 0.000 0.444 255 T N -2.349 112.225 114.554 0.033 0.000 3.065 255 T HA 0.419 4.768 4.350 -0.001 0.000 0.252 255 T C 1.925 176.779 174.700 0.257 0.000 1.099 255 T CA 0.481 62.689 62.100 0.180 0.000 1.063 255 T CB 0.034 69.116 68.868 0.358 0.000 0.948 255 T HN 0.234 nan 8.240 nan 0.000 0.506 256 A N 2.131 125.002 122.820 0.085 0.000 1.903 256 A HA 0.091 4.410 4.320 -0.001 0.000 0.219 256 A C 2.766 180.446 177.584 0.161 0.000 1.191 256 A CA 2.140 54.256 52.037 0.131 0.000 0.638 256 A CB -1.445 17.505 19.000 -0.084 0.000 0.823 256 A HN 0.775 nan 8.150 nan 0.000 0.451 257 A N -1.518 121.345 122.820 0.070 0.000 1.929 257 A HA 0.000 4.320 4.320 -0.001 0.000 0.216 257 A C 2.281 179.907 177.584 0.070 0.000 1.176 257 A CA 2.113 54.184 52.037 0.058 0.000 0.628 257 A CB -1.114 17.893 19.000 0.013 0.000 0.816 257 A HN 0.459 nan 8.150 nan 0.000 0.444 258 T N -1.058 113.538 114.554 0.070 0.000 2.708 258 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 258 T C 1.735 176.430 174.700 -0.008 0.000 1.037 258 T CA 1.824 63.929 62.100 0.009 0.000 1.146 258 T CB -0.487 68.363 68.868 -0.030 0.000 0.865 258 T HN 0.536 nan 8.240 nan 0.000 0.435 259 Y N 1.504 121.834 120.300 0.051 0.000 2.181 259 Y HA -0.040 4.510 4.550 -0.001 0.000 0.288 259 Y C 2.775 178.702 175.900 0.044 0.000 1.146 259 Y CA 0.873 59.008 58.100 0.057 0.000 1.164 259 Y CB -0.727 37.780 38.460 0.077 0.000 0.982 259 Y HN 0.198 nan 8.280 nan 0.000 0.515 260 A N 0.108 123.048 122.820 0.200 0.000 1.940 260 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 260 A C 1.932 179.553 177.584 0.062 0.000 1.176 260 A CA 1.892 53.998 52.037 0.116 0.000 0.631 260 A CB -0.645 18.415 19.000 0.100 0.000 0.814 260 A HN 0.532 nan 8.150 nan 0.000 0.446 261 E N -0.529 119.699 120.200 0.047 0.000 2.472 261 E HA -0.096 4.253 4.350 -0.001 0.000 0.200 261 E C 1.874 178.484 176.600 0.016 0.000 1.046 261 E CA 1.064 57.478 56.400 0.022 0.000 0.871 261 E CB -0.217 29.491 29.700 0.013 0.000 0.806 261 E HN 0.871 nan 8.360 nan 0.000 0.533 262 T N -3.375 111.192 114.554 0.022 0.000 3.035 262 T HA 0.057 4.407 4.350 -0.001 0.000 0.268 262 T C 1.612 176.323 174.700 0.018 0.000 1.109 262 T CA 0.708 62.820 62.100 0.020 0.000 1.119 262 T CB 0.252 69.135 68.868 0.025 0.000 0.900 262 T HN 0.251 nan 8.240 nan 0.000 0.503 263 G N 0.850 109.658 108.800 0.013 0.000 2.179 263 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.220 263 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.220 263 G C 0.166 175.051 174.900 -0.025 0.000 0.990 263 G CA -0.072 45.024 45.100 -0.006 0.000 0.646 263 G HN 1.387 nan 8.290 nan 0.000 0.517 264 V N -1.191 118.718 119.914 -0.008 0.000 3.032 264 V HA 0.275 4.395 4.120 -0.001 0.000 0.307 264 V C 1.284 177.315 176.094 -0.105 0.000 1.097 264 V CA 0.865 63.144 62.300 -0.036 0.000 1.191 264 V CB 0.730 32.559 31.823 0.011 0.000 0.964 264 V HN 0.209 nan 8.190 nan 0.000 0.494 265 D N 0.936 121.210 120.400 -0.211 0.000 2.194 265 D HA 0.070 4.709 4.640 -0.001 0.000 0.204 265 D C -0.192 175.710 176.300 -0.663 0.000 0.964 265 D CA 1.734 55.444 54.000 -0.484 0.000 0.846 265 D CB 0.217 40.619 40.800 -0.663 0.000 0.962 265 D HN 0.698 nan 8.370 nan 0.000 0.490 266 Y N -0.929 119.346 120.300 -0.042 0.000 2.625 266 Y HA 0.446 4.996 4.550 -0.001 0.000 0.338 266 Y C -0.834 175.037 175.900 -0.049 0.000 1.123 266 Y CA -1.036 57.029 58.100 -0.058 0.000 1.046 266 Y CB 1.295 39.686 38.460 -0.115 0.000 1.299 266 Y HN -0.323 nan 8.280 nan 0.000 0.464 267 L N 1.736 123.042 121.223 0.137 0.000 2.376 267 L HA 0.799 5.139 4.340 -0.001 0.000 0.275 267 L C -0.490 176.351 176.870 -0.048 0.000 0.987 267 L CA -0.720 54.141 54.840 0.036 0.000 0.828 267 L CB 1.770 43.873 42.059 0.075 0.000 1.249 267 L HN 0.761 nan 8.230 nan 0.000 0.409 268 A N 4.346 127.113 122.820 -0.089 0.000 2.316 268 A HA 0.671 4.990 4.320 -0.001 0.000 0.311 268 A C -0.617 176.840 177.584 -0.212 0.000 1.339 268 A CA -0.421 51.544 52.037 -0.120 0.000 0.960 268 A CB 0.205 19.174 19.000 -0.052 0.000 1.152 268 A HN 0.399 nan 8.150 nan 0.000 0.547 269 V N 3.638 123.358 119.914 -0.323 0.000 2.311 269 V HA 0.375 4.494 4.120 -0.001 0.000 0.275 269 V C 1.422 177.289 176.094 -0.378 0.000 1.022 269 V CA 0.285 62.282 62.300 -0.505 0.000 0.830 269 V CB 0.853 32.067 31.823 -1.014 0.000 1.012 269 V HN 0.996 nan 8.190 nan 0.000 0.452 270 G N 3.443 112.086 108.800 -0.262 0.000 2.421 270 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.217 270 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.217 270 G C 1.518 176.015 174.900 -0.671 0.000 1.143 270 G CA 0.956 45.935 45.100 -0.201 0.000 0.784 270 G HN 0.834 nan 8.290 nan 0.000 0.541 271 A N 0.463 122.835 122.820 -0.745 0.000 2.125 271 A HA 0.096 4.415 4.320 -0.001 0.000 0.219 271 A C 2.189 179.476 177.584 -0.494 0.000 1.156 271 A CA 0.926 52.481 52.037 -0.804 0.000 0.671 271 A CB -0.248 18.565 19.000 -0.312 0.000 0.794 271 A HN 0.285 nan 8.150 nan 0.000 0.459 272 L N -0.010 120.951 121.223 -0.437 0.000 2.191 272 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 272 L C 2.632 179.368 176.870 -0.223 0.000 1.103 272 L CA 2.451 57.111 54.840 -0.300 0.000 0.769 272 L CB -1.002 40.871 42.059 -0.311 0.000 0.908 272 L HN 0.704 nan 8.230 nan 0.000 0.438 273 T N -4.935 109.484 114.554 -0.225 0.000 2.987 273 T HA 0.108 4.458 4.350 -0.001 0.000 0.248 273 T C 0.660 175.362 174.700 0.004 0.000 0.997 273 T CA 0.012 62.057 62.100 -0.092 0.000 1.013 273 T CB -0.225 68.619 68.868 -0.040 0.000 1.077 273 T HN 0.405 nan 8.240 nan 0.000 0.483 274 H N 0.862 119.926 119.070 -0.010 0.000 2.517 274 H HA 0.741 5.296 4.556 -0.001 0.000 0.346 274 H C 0.251 175.585 175.328 0.011 0.000 1.222 274 H CA -0.465 55.590 56.048 0.011 0.000 1.314 274 H CB 0.480 30.241 29.762 -0.001 0.000 1.609 274 H HN 0.014 nan 8.280 nan 0.000 0.571 275 S N -1.040 114.824 115.700 0.274 0.000 3.628 275 S HA -0.140 4.329 4.470 -0.001 0.000 0.373 275 S C -0.070 174.553 174.600 0.038 0.000 0.968 275 S CA 0.577 58.873 58.200 0.160 0.000 1.215 275 S CB -2.230 61.089 63.200 0.199 0.000 0.912 275 S HN 1.060 nan 8.310 nan 0.000 0.495 276 V N -0.508 119.429 119.914 0.038 0.000 2.547 276 V HA 0.753 4.872 4.120 -0.001 0.000 0.299 276 V C 0.123 176.223 176.094 0.011 0.000 1.040 276 V CA -1.073 61.212 62.300 -0.025 0.000 0.913 276 V CB 1.895 33.622 31.823 -0.160 0.000 0.992 276 V HN 0.450 nan 8.190 nan 0.000 0.449 277 R N 4.123 124.620 120.500 -0.005 0.000 2.255 277 R HA 0.587 4.927 4.340 -0.001 0.000 0.326 277 R C -0.737 175.564 176.300 0.002 0.000 0.986 277 R CA -0.577 55.531 56.100 0.014 0.000 0.847 277 R CB 1.733 32.043 30.300 0.016 0.000 1.111 277 R HN 0.846 nan 8.270 nan 0.000 0.452 278 V N 5.681 125.610 119.914 0.025 0.000 2.788 278 V HA -0.041 4.078 4.120 -0.001 0.000 0.307 278 V C -0.073 176.028 176.094 0.011 0.000 1.069 278 V CA 0.098 62.414 62.300 0.026 0.000 1.173 278 V CB 0.775 32.629 31.823 0.051 0.000 0.925 278 V HN 0.610 nan 8.190 nan 0.000 0.492 279 L N 6.296 127.523 121.223 0.005 0.000 2.278 279 L HA 0.404 4.744 4.340 -0.001 0.000 0.287 279 L C 0.004 176.880 176.870 0.010 0.000 1.072 279 L CA 0.042 54.884 54.840 0.003 0.000 0.819 279 L CB 0.906 42.963 42.059 -0.003 0.000 1.176 279 L HN 0.705 nan 8.230 nan 0.000 0.435 280 D N 5.699 126.105 120.400 0.009 0.000 2.401 280 D HA 0.297 4.936 4.640 -0.001 0.000 0.254 280 D C -0.633 175.672 176.300 0.007 0.000 1.192 280 D CA 0.539 54.545 54.000 0.010 0.000 0.885 280 D CB 0.265 41.069 40.800 0.008 0.000 1.147 280 D HN 0.462 nan 8.370 nan 0.000 0.478 281 I N 2.127 122.702 120.570 0.008 0.000 2.722 281 I HA 0.528 4.697 4.170 -0.001 0.000 0.295 281 I C 0.457 176.576 176.117 0.004 0.000 1.161 281 I CA -1.057 60.247 61.300 0.006 0.000 1.032 281 I CB 2.477 40.481 38.000 0.007 0.000 1.244 281 I HN 0.359 nan 8.210 nan 0.000 0.421 282 G N 3.803 112.604 108.800 0.002 0.000 2.533 282 G HA2 0.672 4.631 3.960 -0.001 0.000 0.304 282 G HA3 0.672 4.631 3.960 -0.001 0.000 0.304 282 G C -1.939 172.960 174.900 -0.003 0.000 1.263 282 G CA -0.617 44.483 45.100 -0.000 0.000 0.964 282 G HN 0.387 nan 8.290 nan 0.000 0.479 283 L N 1.144 122.364 121.223 -0.005 0.000 2.262 283 L HA 0.503 4.842 4.340 -0.001 0.000 0.288 283 L C -1.089 175.779 176.870 -0.004 0.000 1.035 283 L CA -0.815 54.021 54.840 -0.007 0.000 0.820 283 L CB 1.070 43.122 42.059 -0.012 0.000 1.204 283 L HN 0.252 nan 8.230 nan 0.000 0.424 284 D N 6.641 127.040 120.400 -0.002 0.000 2.329 284 D HA 0.449 5.088 4.640 -0.001 0.000 0.232 284 D C -0.057 176.243 176.300 0.001 0.000 1.088 284 D CA 0.130 54.130 54.000 -0.000 0.000 0.835 284 D CB 1.507 42.308 40.800 0.001 0.000 1.078 284 D HN 0.531 nan 8.370 nan 0.000 0.495 285 M N 0.000 119.601 119.600 0.001 0.000 2.572 285 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 285 M CA 0.000 55.302 55.300 0.003 0.000 0.988 285 M CB 0.000 32.601 32.600 0.002 0.000 1.302 285 M HN 0.000 nan 8.290 nan 0.000 0.411