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 3l5q_1_R DATA FIRST_RESID 701 DATA SEQUENCE TQQPIVTGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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VDRESDIPKT TVQVAEEAIV NAMRVLYYRD ARSSRNFSLA IIDKNTGLTF DATA SEQUENCE KKNLQVENMK WDFAKDIKGY GTQKI 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 701 T HA 0.000 nan 4.350 nan 0.000 0.228 701 T C 0.000 174.738 174.700 0.063 0.000 1.109 701 T CA 0.000 62.149 62.100 0.082 0.000 1.349 701 T CB 0.000 68.903 68.868 0.058 0.000 0.612 702 Q N 2.114 121.973 119.800 0.099 0.000 2.576 702 Q HA 0.825 5.165 4.340 0.000 0.000 0.249 702 Q C -0.831 174.981 176.000 -0.315 0.000 1.041 702 Q CA -1.326 54.439 55.803 -0.063 0.000 0.928 702 Q CB 1.519 30.231 28.738 -0.044 0.000 1.302 702 Q HN 0.639 nan 8.270 nan 0.000 0.504 703 Q N -1.453 118.080 119.800 -0.444 0.000 2.379 703 Q HA 0.655 4.995 4.340 0.000 0.000 0.278 703 Q C -2.854 172.757 176.000 -0.648 0.000 1.068 703 Q CA -2.003 53.382 55.803 -0.697 0.000 0.816 703 Q CB 1.686 30.191 28.738 -0.388 0.000 1.387 703 Q HN 0.281 nan 8.270 nan 0.000 0.413 704 P HA 0.221 nan 4.420 nan 0.000 0.275 704 P C -0.366 176.754 177.300 -0.300 0.000 1.270 704 P CA -0.258 62.527 63.100 -0.525 0.000 0.791 704 P CB 0.619 32.022 31.700 -0.496 0.000 1.089 705 I N -2.628 117.833 120.570 -0.182 0.000 2.273 705 I HA 0.048 4.218 4.170 0.000 0.000 0.313 705 I C -0.245 175.830 176.117 -0.071 0.000 0.643 705 I CA 0.047 61.241 61.300 -0.176 0.000 2.948 705 I CB -0.513 37.418 38.000 -0.114 0.000 1.609 705 I HN -0.091 nan 8.210 nan 0.000 0.514 706 V N 3.689 123.648 119.914 0.075 0.000 2.521 706 V HA 0.434 4.554 4.120 0.000 0.000 0.286 706 V C 0.193 176.365 176.094 0.131 0.000 1.034 706 V CA 0.226 62.648 62.300 0.203 0.000 1.045 706 V CB 0.165 32.160 31.823 0.287 0.000 0.974 706 V HN 0.785 nan 8.190 nan 0.000 0.480 707 T N 1.727 116.362 114.554 0.136 0.000 2.894 707 T HA 0.796 5.146 4.350 0.000 0.000 0.309 707 T C -0.210 174.565 174.700 0.125 0.000 1.208 707 T CA -0.156 62.013 62.100 0.115 0.000 1.016 707 T CB 1.932 70.854 68.868 0.090 0.000 1.192 707 T HN 0.939 nan 8.240 nan 0.000 0.491 7002 S N 0.776 116.567 115.700 0.152 0.000 2.554 7002 S HA 0.427 4.897 4.470 0.000 0.000 0.290 7002 S C -0.114 174.562 174.600 0.127 0.000 1.309 7002 S CA -0.532 57.770 58.200 0.170 0.000 1.047 7002 S CB 0.323 63.651 63.200 0.212 0.000 0.828 7002 S HN 0.686 nan 8.310 nan 0.000 0.509 7003 V N 3.471 123.463 119.914 0.130 0.000 2.604 7003 V HA 0.618 4.738 4.120 0.000 0.000 0.305 7003 V C 0.112 176.264 176.094 0.097 0.000 1.043 7003 V CA -0.818 61.547 62.300 0.109 0.000 0.888 7003 V CB 1.288 33.182 31.823 0.119 0.000 0.995 7003 V HN 0.919 nan 8.190 nan 0.000 0.429 7004 I N 2.235 122.847 120.570 0.069 0.000 2.785 7004 I HA 1.023 5.193 4.170 0.000 0.000 0.302 7004 I C -0.464 175.681 176.117 0.047 0.000 1.069 7004 I CA -0.419 60.911 61.300 0.050 0.000 1.045 7004 I CB 2.561 40.575 38.000 0.024 0.000 1.236 7004 I HN 0.716 nan 8.210 nan 0.000 0.429 7005 S N 5.803 121.527 115.700 0.041 0.000 2.565 7005 S HA 0.750 5.220 4.470 0.000 0.000 0.274 7005 S C -0.879 173.740 174.600 0.032 0.000 1.144 7005 S CA -0.892 57.334 58.200 0.042 0.000 0.849 7005 S CB 1.723 64.952 63.200 0.048 0.000 1.103 7005 S HN 1.097 nan 8.310 nan 0.000 0.455 7006 M N 0.638 120.266 119.600 0.046 0.000 2.520 7006 M HA 0.667 5.147 4.480 0.000 0.000 0.283 7006 M C -1.466 174.881 176.300 0.078 0.000 1.237 7006 M CA -0.887 54.441 55.300 0.046 0.000 0.885 7006 M CB 2.202 34.831 32.600 0.048 0.000 1.727 7006 M HN 0.759 nan 8.290 nan 0.000 0.468 7007 K N 0.881 121.310 120.400 0.048 0.000 2.106 7007 K HA 0.780 5.100 4.320 0.000 0.000 0.246 7007 K C -1.395 175.275 176.600 0.117 0.000 0.987 7007 K CA -0.572 55.731 56.287 0.027 0.000 0.904 7007 K CB 1.310 33.770 32.500 -0.065 0.000 1.071 7007 K HN 0.858 nan 8.250 nan 0.000 0.453 7008 Y N -2.225 118.071 120.300 -0.006 0.000 2.974 7008 Y HA 0.207 4.757 4.550 0.000 0.000 0.310 7008 Y C 0.642 176.541 175.900 -0.001 0.000 1.551 7008 Y CA -0.826 57.272 58.100 -0.004 0.000 1.084 7008 Y CB -0.077 38.382 38.460 -0.002 0.000 1.446 7008 Y HN 0.662 nan 8.280 nan 0.000 0.472 7009 D N 0.240 120.804 120.400 0.274 0.000 2.170 7009 D HA -0.250 4.390 4.640 0.000 0.000 0.193 7009 D C 0.390 176.665 176.300 -0.041 0.000 1.004 7009 D CA 2.637 56.705 54.000 0.113 0.000 0.860 7009 D CB -0.486 40.409 40.800 0.159 0.000 0.931 7009 D HN 0.789 nan 8.370 nan 0.000 0.448 7010 N N -0.955 117.646 118.700 -0.166 0.000 2.612 7010 N HA 0.271 5.011 4.740 0.000 0.000 0.224 7010 N C 1.254 176.534 175.510 -0.384 0.000 1.051 7010 N CA 0.467 53.404 53.050 -0.187 0.000 0.889 7010 N CB 0.759 39.247 38.487 0.003 0.000 1.449 7010 N HN 0.256 nan 8.380 nan 0.000 0.442 7011 G N 0.575 108.855 108.800 -0.867 0.000 3.175 7011 G HA2 0.632 4.592 3.960 0.000 0.000 0.153 7011 G HA3 0.632 4.592 3.960 0.000 0.000 0.153 7011 G C -1.035 173.420 174.900 -0.740 0.000 1.216 7011 G CA -0.096 44.632 45.100 -0.620 0.000 0.943 7011 G HN 0.107 nan 8.290 nan 0.000 0.611 7012 V N -2.343 117.422 119.914 -0.248 0.000 3.147 7012 V HA 0.798 4.918 4.120 0.000 0.000 0.306 7012 V C -1.253 174.969 176.094 0.214 0.000 1.209 7012 V CA -1.120 61.181 62.300 0.000 0.000 1.023 7012 V CB 1.727 33.538 31.823 -0.019 0.000 1.059 7012 V HN 0.663 nan 8.190 nan 0.000 0.435 7013 I N 3.075 123.771 120.570 0.209 0.000 2.608 7013 I HA 0.669 4.839 4.170 0.000 0.000 0.295 7013 I C -0.869 175.301 176.117 0.088 0.000 1.049 7013 I CA -0.709 60.678 61.300 0.145 0.000 1.063 7013 I CB 2.171 40.242 38.000 0.118 0.000 1.248 7013 I HN 0.748 nan 8.210 nan 0.000 0.424 7014 I N 4.035 124.644 120.570 0.065 0.000 2.722 7014 I HA 0.809 4.979 4.170 0.000 0.000 0.295 7014 I C -1.354 174.789 176.117 0.043 0.000 1.161 7014 I CA -0.226 61.108 61.300 0.056 0.000 1.032 7014 I CB 1.946 39.986 38.000 0.067 0.000 1.244 7014 I HN 0.779 nan 8.210 nan 0.000 0.421 7015 A N 5.257 128.111 122.820 0.057 0.000 2.587 7015 A HA 1.017 5.337 4.320 0.000 0.000 0.293 7015 A C -1.654 175.981 177.584 0.085 0.000 1.087 7015 A CA -0.159 51.929 52.037 0.085 0.000 0.692 7015 A CB 1.965 21.038 19.000 0.121 0.000 1.291 7015 A HN 1.339 nan 8.150 nan 0.000 0.407 7016 A N 1.361 124.257 122.820 0.126 0.000 2.560 7016 A HA 0.596 4.916 4.320 0.000 0.000 0.300 7016 A C -0.955 176.721 177.584 0.153 0.000 1.062 7016 A CA -0.124 51.978 52.037 0.109 0.000 0.767 7016 A CB 0.523 19.585 19.000 0.103 0.000 1.288 7016 A HN 1.447 nan 8.150 nan 0.000 0.396 7017 D N 0.994 121.471 120.400 0.128 0.000 2.369 7017 D HA 0.187 4.827 4.640 0.000 0.000 0.241 7017 D C 0.032 176.408 176.300 0.128 0.000 1.271 7017 D CA -0.251 53.842 54.000 0.155 0.000 0.942 7017 D CB 0.461 41.318 40.800 0.096 0.000 1.129 7017 D HN 0.220 nan 8.370 nan 0.000 0.476 7018 N N -0.526 118.243 118.700 0.115 0.000 2.453 7018 N HA 0.212 4.952 4.740 0.000 0.000 0.270 7018 N C -1.032 174.541 175.510 0.105 0.000 1.195 7018 N CA -0.298 52.812 53.050 0.100 0.000 0.902 7018 N CB -0.113 38.422 38.487 0.079 0.000 1.186 7018 N HN 0.391 nan 8.380 nan 0.000 0.510 7019 L N -0.238 121.052 121.223 0.112 0.000 2.381 7019 L HA 0.730 5.070 4.340 0.000 0.000 0.274 7019 L C -0.215 176.741 176.870 0.144 0.000 0.988 7019 L CA -0.676 54.239 54.840 0.125 0.000 0.824 7019 L CB 1.651 43.774 42.059 0.105 0.000 1.263 7019 L HN 0.038 nan 8.230 nan 0.000 0.410 7020 G N 2.385 111.304 108.800 0.197 0.000 2.417 7020 G HA2 0.586 4.546 3.960 0.000 0.000 0.320 7020 G HA3 0.586 4.546 3.960 0.000 0.000 0.320 7020 G C -1.245 173.806 174.900 0.251 0.000 1.204 7020 G CA -0.436 44.804 45.100 0.233 0.000 0.923 7020 G HN 0.619 nan 8.290 nan 0.000 0.466 7021 S N 0.976 116.788 115.700 0.186 0.000 2.478 7021 S HA 0.323 4.793 4.470 0.000 0.000 0.312 7021 S C -1.031 173.664 174.600 0.158 0.000 1.094 7021 S CA -0.756 57.525 58.200 0.136 0.000 1.081 7021 S CB 1.654 64.904 63.200 0.085 0.000 1.007 7021 S HN 0.541 nan 8.310 nan 0.000 0.475 7022 Y N 3.681 123.979 120.300 -0.004 0.000 2.636 7022 Y HA 0.442 4.992 4.550 0.000 0.000 0.341 7022 Y C 1.280 177.171 175.900 -0.016 0.000 1.169 7022 Y CA 1.136 59.232 58.100 -0.007 0.000 1.498 7022 Y CB -0.732 37.695 38.460 -0.054 0.000 1.362 7022 Y HN 1.227 nan 8.280 nan 0.000 0.494 7023 G N 2.297 111.051 108.800 -0.076 0.000 2.565 7023 G HA2 -0.409 3.551 3.960 0.000 0.000 0.295 7023 G HA3 -0.409 3.551 3.960 0.000 0.000 0.295 7023 G C 1.132 176.035 174.900 0.005 0.000 1.165 7023 G CA 0.625 45.687 45.100 -0.063 0.000 0.977 7023 G HN 1.078 nan 8.290 nan 0.000 0.546 7024 S N -0.226 115.484 115.700 0.017 0.000 2.575 7024 S HA 0.506 4.976 4.470 0.000 0.000 0.215 7024 S C 0.763 175.379 174.600 0.027 0.000 0.966 7024 S CA 1.063 59.275 58.200 0.020 0.000 0.911 7024 S CB 0.411 63.619 63.200 0.012 0.000 0.780 7024 S HN 1.511 nan 8.310 nan 0.000 0.514 7025 L N 2.513 123.765 121.223 0.048 0.000 2.255 7025 L HA 0.486 4.826 4.340 0.000 0.000 0.289 7025 L C -0.289 176.586 176.870 0.008 0.000 1.046 7025 L CA -0.655 54.201 54.840 0.027 0.000 0.816 7025 L CB 0.581 42.659 42.059 0.033 0.000 1.197 7025 L HN 0.219 nan 8.230 nan 0.000 0.427 7026 L N 6.151 127.372 121.223 -0.004 0.000 2.450 7026 L HA 0.148 4.488 4.340 0.000 0.000 0.256 7026 L C 1.628 178.461 176.870 -0.062 0.000 1.374 7026 L CA 0.132 54.972 54.840 -0.000 0.000 1.210 7026 L CB -0.765 41.308 42.059 0.022 0.000 1.394 7026 L HN 0.801 nan 8.230 nan 0.000 0.438 7027 R N 1.787 122.201 120.500 -0.144 0.000 2.057 7027 R HA 0.004 4.344 4.340 0.000 0.000 0.229 7027 R C -0.012 175.981 176.300 -0.512 0.000 1.136 7027 R CA 1.127 56.963 56.100 -0.440 0.000 0.952 7027 R CB 0.248 30.106 30.300 -0.736 0.000 0.848 7027 R HN 0.243 nan 8.270 nan 0.000 0.430 7028 F N -0.150 119.826 119.950 0.043 0.000 2.444 7028 F HA 0.322 4.849 4.527 0.000 0.000 0.342 7028 F C 0.363 176.188 175.800 0.041 0.000 1.121 7028 F CA -0.745 57.276 58.000 0.036 0.000 0.997 7028 F CB 1.798 40.823 39.000 0.041 0.000 1.130 7028 F HN -0.043 nan 8.300 nan 0.000 0.454 7029 N N 0.836 119.657 118.700 0.201 0.000 2.205 7029 N HA 0.171 4.911 4.740 0.000 0.000 0.201 7029 N C 1.195 176.769 175.510 0.106 0.000 1.128 7029 N CA 0.040 53.163 53.050 0.122 0.000 0.867 7029 N CB 0.603 39.137 38.487 0.078 0.000 0.996 7029 N HN 0.819 nan 8.380 nan 0.000 0.503 7030 G N -0.013 108.859 108.800 0.120 0.000 3.863 7030 G HA2 0.201 4.161 3.960 0.000 0.000 0.290 7030 G HA3 0.201 4.161 3.960 0.000 0.000 0.290 7030 G C -0.227 174.718 174.900 0.076 0.000 1.018 7030 G CA -0.082 45.068 45.100 0.083 0.000 0.824 7030 G HN -0.033 nan 8.290 nan 0.000 0.507 7031 V N 0.929 120.898 119.914 0.092 0.000 2.555 7031 V HA 0.283 4.403 4.120 0.000 0.000 0.286 7031 V C -0.013 176.132 176.094 0.085 0.000 1.044 7031 V CA -0.255 62.092 62.300 0.078 0.000 1.026 7031 V CB 1.501 33.381 31.823 0.095 0.000 0.981 7031 V HN 0.382 nan 8.190 nan 0.000 0.480 7032 E N 4.368 124.617 120.200 0.082 0.000 2.133 7032 E HA 0.388 4.738 4.350 0.000 0.000 0.274 7032 E C 0.347 177.015 176.600 0.114 0.000 0.930 7032 E CA -0.235 56.233 56.400 0.113 0.000 0.770 7032 E CB 0.879 30.657 29.700 0.130 0.000 1.104 7032 E HN 0.489 nan 8.360 nan 0.000 0.403 7033 R N 3.893 124.469 120.500 0.127 0.000 2.509 7033 R HA 0.308 4.648 4.340 0.000 0.000 0.300 7033 R C -0.219 176.162 176.300 0.135 0.000 0.985 7033 R CA -0.172 55.999 56.100 0.117 0.000 1.092 7033 R CB 0.368 30.733 30.300 0.109 0.000 1.237 7033 R HN 0.391 nan 8.270 nan 0.000 0.546 7034 L N 2.318 123.652 121.223 0.185 0.000 2.280 7034 L HA 0.491 4.831 4.340 0.000 0.000 0.287 7034 L C -0.286 176.747 176.870 0.272 0.000 1.023 7034 L CA -0.542 54.441 54.840 0.239 0.000 0.819 7034 L CB 1.596 43.803 42.059 0.246 0.000 1.212 7034 L HN -0.013 nan 8.230 nan 0.000 0.420 7035 I N 4.916 125.595 120.570 0.181 0.000 2.330 7035 I HA 0.319 4.489 4.170 0.000 0.000 0.286 7035 I C -2.292 173.888 176.117 0.106 0.000 1.025 7035 I CA -1.999 59.368 61.300 0.111 0.000 1.197 7035 I CB 1.370 39.416 38.000 0.076 0.000 1.358 7035 I HN 0.252 nan 8.210 nan 0.000 0.467 7036 P HA 0.193 nan 4.420 nan 0.000 0.280 7036 P C -0.637 176.672 177.300 0.014 0.000 1.244 7036 P CA -0.220 62.903 63.100 0.039 0.000 0.784 7036 P CB 1.222 32.877 31.700 -0.076 0.000 0.913 7037 V N 3.684 123.619 119.914 0.035 0.000 2.380 7037 V HA 0.629 4.749 4.120 0.000 0.000 0.286 7037 V C 0.785 176.887 176.094 0.013 0.000 1.015 7037 V CA 0.432 62.744 62.300 0.020 0.000 0.834 7037 V CB 0.451 32.298 31.823 0.039 0.000 1.009 7037 V HN 1.009 nan 8.190 nan 0.000 0.428 7038 G N 5.401 114.199 108.800 -0.005 0.000 2.539 7038 G HA2 -0.185 3.775 3.960 0.000 0.000 0.256 7038 G HA3 -0.185 3.775 3.960 0.000 0.000 0.256 7038 G C -0.140 174.760 174.900 0.001 0.000 1.233 7038 G CA 0.372 45.468 45.100 -0.006 0.000 0.936 7038 G HN 1.152 nan 8.290 nan 0.000 0.571 7039 D N -0.571 119.832 120.400 0.006 0.000 2.895 7039 D HA 0.282 4.922 4.640 0.000 0.000 0.350 7039 D C 0.572 176.885 176.300 0.022 0.000 1.389 7039 D CA 0.344 54.356 54.000 0.019 0.000 0.812 7039 D CB -1.182 39.628 40.800 0.016 0.000 1.164 7039 D HN 0.916 nan 8.370 nan 0.000 0.455 7040 N N -1.731 116.981 118.700 0.020 0.000 2.036 7040 N HA 0.062 4.802 4.740 0.000 0.000 0.228 7040 N C -0.660 174.868 175.510 0.031 0.000 1.368 7040 N CA -0.448 52.611 53.050 0.014 0.000 0.846 7040 N CB 1.007 39.483 38.487 -0.018 0.000 1.145 7040 N HN -0.101 nan 8.380 nan 0.000 0.502 7041 T N 0.949 115.532 114.554 0.049 0.000 2.916 7041 T HA 0.438 4.788 4.350 0.000 0.000 0.298 7041 T C -1.283 173.479 174.700 0.104 0.000 1.031 7041 T CA -0.449 61.699 62.100 0.080 0.000 0.993 7041 T CB 2.849 71.762 68.868 0.076 0.000 1.045 7041 T HN -0.084 nan 8.240 nan 0.000 0.454 7042 V N 3.237 123.228 119.914 0.128 0.000 2.487 7042 V HA 0.518 4.638 4.120 0.000 0.000 0.298 7042 V C -0.434 175.746 176.094 0.144 0.000 1.028 7042 V CA -0.749 61.643 62.300 0.153 0.000 0.860 7042 V CB 1.984 33.917 31.823 0.182 0.000 0.991 7042 V HN 0.723 nan 8.190 nan 0.000 0.427 7043 V N 4.053 124.051 119.914 0.139 0.000 2.347 7043 V HA 0.693 4.813 4.120 0.000 0.000 0.280 7043 V C 0.724 176.889 176.094 0.118 0.000 1.021 7043 V CA -0.246 62.130 62.300 0.127 0.000 0.847 7043 V CB 1.612 33.502 31.823 0.113 0.000 0.990 7043 V HN 0.953 nan 8.190 nan 0.000 0.444 7044 G N 5.289 114.155 108.800 0.109 0.000 2.343 7044 G HA2 0.746 4.706 3.960 0.000 0.000 0.319 7044 G HA3 0.746 4.706 3.960 0.000 0.000 0.319 7044 G C -0.894 174.058 174.900 0.086 0.000 1.126 7044 G CA -0.434 44.728 45.100 0.103 0.000 0.889 7044 G HN 0.608 nan 8.290 nan 0.000 0.457 7045 I N 1.876 122.498 120.570 0.087 0.000 2.499 7045 I HA 0.343 4.513 4.170 0.000 0.000 0.288 7045 I C 0.165 176.335 176.117 0.089 0.000 1.048 7045 I CA -0.700 60.644 61.300 0.073 0.000 1.062 7045 I CB 2.326 40.365 38.000 0.064 0.000 1.238 7045 I HN 0.586 nan 8.210 nan 0.000 0.426 7046 S N 4.341 120.095 115.700 0.091 0.000 2.664 7046 S HA 1.007 5.477 4.470 0.000 0.000 0.304 7046 S C -0.016 174.658 174.600 0.123 0.000 1.099 7046 S CA 0.147 58.417 58.200 0.116 0.000 1.003 7046 S CB 2.317 65.600 63.200 0.138 0.000 1.092 7046 S HN 1.250 nan 8.310 nan 0.000 0.525 7047 G N 1.126 110.016 108.800 0.151 0.000 2.378 7047 G HA2 -0.037 3.923 3.960 0.000 0.000 0.198 7047 G HA3 -0.037 3.923 3.960 0.000 0.000 0.198 7047 G C -1.099 173.905 174.900 0.173 0.000 1.223 7047 G CA -0.230 44.990 45.100 0.199 0.000 1.088 7047 G HN 0.968 nan 8.290 nan 0.000 0.530 7048 D N 1.528 122.048 120.400 0.199 0.000 2.363 7048 D HA 0.192 4.832 4.640 0.000 0.000 0.263 7048 D C 2.097 178.459 176.300 0.104 0.000 1.258 7048 D CA -0.436 53.638 54.000 0.123 0.000 0.907 7048 D CB 0.260 41.122 40.800 0.103 0.000 1.107 7048 D HN 0.321 nan 8.370 nan 0.000 0.495 7049 I N 3.211 123.835 120.570 0.090 0.000 2.248 7049 I HA -0.323 3.847 4.170 0.000 0.000 0.248 7049 I C 2.425 178.574 176.117 0.053 0.000 1.107 7049 I CA 1.049 62.392 61.300 0.072 0.000 1.373 7049 I CB -1.425 36.617 38.000 0.070 0.000 1.055 7049 I HN 0.436 nan 8.210 nan 0.000 0.418 7050 S N 0.936 116.665 115.700 0.048 0.000 2.348 7050 S HA -0.199 4.271 4.470 0.000 0.000 0.221 7050 S C 1.615 176.253 174.600 0.063 0.000 1.033 7050 S CA 1.436 59.659 58.200 0.040 0.000 1.010 7050 S CB -0.428 62.788 63.200 0.026 0.000 0.891 7050 S HN 0.362 nan 8.310 nan 0.000 0.442 7051 D N 0.748 121.189 120.400 0.067 0.000 2.351 7051 D HA -0.009 4.631 4.640 0.000 0.000 0.216 7051 D C 1.689 178.060 176.300 0.119 0.000 0.968 7051 D CA 0.765 54.817 54.000 0.086 0.000 0.899 7051 D CB -0.260 40.593 40.800 0.088 0.000 0.907 7051 D HN 0.536 nan 8.370 nan 0.000 0.514 7052 M N -0.140 119.518 119.600 0.096 0.000 2.248 7052 M HA -0.094 4.386 4.480 0.000 0.000 0.265 7052 M C 1.692 178.038 176.300 0.077 0.000 1.079 7052 M CA 1.010 56.359 55.300 0.082 0.000 1.150 7052 M CB 0.190 32.834 32.600 0.073 0.000 1.366 7052 M HN -0.164 nan 8.290 nan 0.000 0.433 7053 Q N -1.074 118.770 119.800 0.073 0.000 2.224 7053 Q HA -0.241 4.099 4.340 0.000 0.000 0.203 7053 Q C 1.780 177.826 176.000 0.077 0.000 0.970 7053 Q CA 1.748 57.584 55.803 0.055 0.000 0.865 7053 Q CB -0.319 28.440 28.738 0.036 0.000 0.922 7053 Q HN 0.680 nan 8.270 nan 0.000 0.445 7054 H N 0.796 119.873 119.070 0.012 0.000 2.307 7054 H HA -0.009 4.548 4.556 0.000 0.000 0.303 7054 H C 1.817 177.154 175.328 0.015 0.000 1.073 7054 H CA 1.447 57.503 56.048 0.013 0.000 1.338 7054 H CB -0.028 29.742 29.762 0.012 0.000 1.389 7054 H HN 0.100 nan 8.280 nan 0.000 0.503 7055 I N 0.551 121.163 120.570 0.071 0.000 2.423 7055 I HA -0.234 3.936 4.170 0.000 0.000 0.254 7055 I C 2.420 178.523 176.117 -0.024 0.000 1.151 7055 I CA 1.655 62.952 61.300 -0.006 0.000 1.421 7055 I CB -0.380 37.642 38.000 0.037 0.000 1.079 7055 I HN 0.536 nan 8.210 nan 0.000 0.431 7056 E N 1.662 121.859 120.200 -0.006 0.000 2.028 7056 E HA -0.269 4.081 4.350 0.000 0.000 0.190 7056 E C 2.348 178.929 176.600 -0.033 0.000 0.984 7056 E CA 1.124 57.521 56.400 -0.005 0.000 0.800 7056 E CB -0.019 29.686 29.700 0.008 0.000 0.758 7056 E HN 0.390 nan 8.360 nan 0.000 0.448 7057 R N 0.640 121.103 120.500 -0.062 0.000 2.159 7057 R HA -0.116 4.224 4.340 0.000 0.000 0.237 7057 R C 2.207 178.448 176.300 -0.098 0.000 1.131 7057 R CA 1.204 57.256 56.100 -0.079 0.000 0.982 7057 R CB -0.384 29.869 30.300 -0.079 0.000 0.868 7057 R HN 0.254 nan 8.270 nan 0.000 0.453 7058 L N 0.399 121.540 121.223 -0.136 0.000 2.201 7058 L HA -0.116 4.224 4.340 0.000 0.000 0.212 7058 L C 2.122 179.012 176.870 0.034 0.000 1.105 7058 L CA 1.018 55.821 54.840 -0.061 0.000 0.775 7058 L CB -0.236 41.797 42.059 -0.042 0.000 0.913 7058 L HN 0.313 nan 8.230 nan 0.000 0.440 7059 L N -0.702 120.537 121.223 0.025 0.000 2.102 7059 L HA -0.132 4.208 4.340 0.000 0.000 0.202 7059 L C 2.543 179.401 176.870 -0.020 0.000 1.076 7059 L CA 0.798 55.657 54.840 0.031 0.000 0.761 7059 L CB -0.496 41.592 42.059 0.048 0.000 0.921 7059 L HN 0.093 nan 8.230 nan 0.000 0.444 7060 K N 0.461 120.844 120.400 -0.029 0.000 2.074 7060 K HA -0.244 4.076 4.320 0.000 0.000 0.209 7060 K C 1.614 178.175 176.600 -0.065 0.000 1.048 7060 K CA 2.023 58.282 56.287 -0.045 0.000 0.926 7060 K CB -0.022 32.454 32.500 -0.040 0.000 0.713 7060 K HN 0.210 nan 8.250 nan 0.000 0.444 7061 D N 0.354 120.715 120.400 -0.064 0.000 2.178 7061 D HA -0.140 4.500 4.640 0.000 0.000 0.202 7061 D C 1.569 177.796 176.300 -0.121 0.000 0.974 7061 D CA 0.640 54.591 54.000 -0.081 0.000 0.841 7061 D CB 0.035 40.799 40.800 -0.060 0.000 0.953 7061 D HN 0.204 nan 8.370 nan 0.000 0.478 7062 L N 0.336 121.492 121.223 -0.113 0.000 2.492 7062 L HA 0.022 4.362 4.340 0.000 0.000 0.223 7062 L C 1.687 178.461 176.870 -0.159 0.000 1.132 7062 L CA 0.468 55.205 54.840 -0.172 0.000 0.850 7062 L CB 0.183 42.119 42.059 -0.205 0.000 0.966 7062 L HN -0.093 nan 8.230 nan 0.000 0.454 7063 V N -0.468 119.371 119.914 -0.126 0.000 2.599 7063 V HA -0.170 3.950 4.120 0.000 0.000 0.245 7063 V C 2.499 178.486 176.094 -0.177 0.000 1.046 7063 V CA 1.728 63.957 62.300 -0.118 0.000 1.065 7063 V CB 0.187 31.963 31.823 -0.078 0.000 0.703 7063 V HN 0.420 nan 8.190 nan 0.000 0.464 7064 T N -0.361 114.066 114.554 -0.212 0.000 2.720 7064 T HA -0.253 4.097 4.350 0.000 0.000 0.268 7064 T C 1.807 176.114 174.700 -0.656 0.000 1.037 7064 T CA 1.968 63.874 62.100 -0.324 0.000 1.144 7064 T CB -0.119 68.596 68.868 -0.256 0.000 0.864 7064 T HN 0.471 nan 8.240 nan 0.000 0.444 7065 E N 0.803 120.659 120.200 -0.573 0.000 2.072 7065 E HA -0.096 4.254 4.350 0.000 0.000 0.191 7065 E C 2.167 178.530 176.600 -0.395 0.000 0.985 7065 E CA 0.795 56.817 56.400 -0.631 0.000 0.801 7065 E CB -0.153 29.374 29.700 -0.288 0.000 0.750 7065 E HN 0.370 nan 8.360 nan 0.000 0.452 7066 N N -0.088 118.459 118.700 -0.254 0.000 2.149 7066 N HA -0.185 4.555 4.740 0.000 0.000 0.188 7066 N C 1.442 176.895 175.510 -0.095 0.000 1.019 7066 N CA 1.547 54.515 53.050 -0.137 0.000 0.857 7066 N CB -0.135 38.294 38.487 -0.098 0.000 0.997 7066 N HN 0.194 nan 8.380 nan 0.000 0.426 7067 A N -0.875 121.862 122.820 -0.138 0.000 2.014 7067 A HA -0.015 4.305 4.320 0.000 0.000 0.218 7067 A C 0.023 177.648 177.584 0.068 0.000 1.163 7067 A CA 0.215 52.225 52.037 -0.045 0.000 0.652 7067 A CB -0.662 18.302 19.000 -0.060 0.000 0.808 7067 A HN 0.330 nan 8.150 nan 0.000 0.449 7068 Y N 1.891 122.177 120.300 -0.023 0.000 2.805 7068 Y HA 0.080 4.630 4.550 0.000 0.000 0.331 7068 Y C 0.267 176.154 175.900 -0.021 0.000 1.241 7068 Y CA 0.278 58.364 58.100 -0.022 0.000 1.546 7068 Y CB -0.461 37.983 38.460 -0.026 0.000 1.248 7068 Y HN 0.430 nan 8.280 nan 0.000 0.559 7069 D N 1.726 122.202 120.400 0.127 0.000 2.697 7069 D HA -0.278 4.362 4.640 0.000 0.000 0.235 7069 D C -0.588 175.740 176.300 0.046 0.000 1.167 7069 D CA 0.929 54.963 54.000 0.056 0.000 0.656 7069 D CB -1.252 39.570 40.800 0.037 0.000 1.025 7069 D HN 0.579 nan 8.370 nan 0.000 0.419 7070 N N -0.661 118.065 118.700 0.044 0.000 2.793 7070 N HA 0.272 5.012 4.740 0.000 0.000 0.251 7070 N C -2.346 173.176 175.510 0.021 0.000 1.308 7070 N CA -1.176 51.890 53.050 0.027 0.000 0.781 7070 N CB 1.298 39.799 38.487 0.024 0.000 1.439 7070 N HN -0.291 nan 8.380 nan 0.000 0.562 7071 P HA 0.042 nan 4.420 nan 0.000 0.231 7071 P C 0.148 177.454 177.300 0.010 0.000 1.158 7071 P CA 0.972 64.079 63.100 0.012 0.000 0.763 7071 P CB 0.261 31.967 31.700 0.009 0.000 0.805 7072 L N -1.956 119.273 121.223 0.010 0.000 3.062 7072 L HA 0.358 4.698 4.340 0.000 0.000 0.255 7072 L C 1.631 178.507 176.870 0.009 0.000 1.274 7072 L CA -0.251 54.595 54.840 0.009 0.000 1.047 7072 L CB -0.171 41.895 42.059 0.010 0.000 1.402 7072 L HN -0.111 nan 8.230 nan 0.000 0.550 7073 A N 0.153 122.978 122.820 0.007 0.000 2.119 7073 A HA -0.119 4.201 4.320 0.000 0.000 0.217 7073 A C 0.992 178.575 177.584 -0.001 0.000 1.153 7073 A CA 1.234 53.272 52.037 0.002 0.000 0.692 7073 A CB -0.317 18.680 19.000 -0.003 0.000 0.799 7073 A HN 0.553 nan 8.150 nan 0.000 0.458 7074 D N -1.664 118.736 120.400 0.000 0.000 2.559 7074 D HA 0.595 5.235 4.640 0.000 0.000 0.234 7074 D C 0.358 176.658 176.300 -0.001 0.000 1.226 7074 D CA 0.560 54.558 54.000 -0.002 0.000 0.830 7074 D CB 0.519 41.317 40.800 -0.003 0.000 1.028 7074 D HN 0.355 nan 8.370 nan 0.000 0.492 7075 A N 0.099 122.920 122.820 0.002 0.000 2.493 7075 A HA 0.341 4.661 4.320 0.000 0.000 0.165 7075 A C 0.652 178.239 177.584 0.006 0.000 1.265 7075 A CA -0.295 51.744 52.037 0.002 0.000 2.312 7075 A CB -0.200 18.802 19.000 0.003 0.000 2.748 7075 A HN -0.060 nan 8.150 nan 0.000 1.115 7076 E N 1.028 121.233 120.200 0.009 0.000 2.035 7076 E HA -0.133 4.217 4.350 0.000 0.000 0.204 7076 E C 0.400 177.018 176.600 0.031 0.000 1.025 7076 E CA 1.713 58.122 56.400 0.014 0.000 0.835 7076 E CB 0.006 29.714 29.700 0.013 0.000 0.764 7076 E HN 0.465 nan 8.360 nan 0.000 0.457 7077 E N 0.284 120.504 120.200 0.033 0.000 2.364 7077 E HA 0.337 4.687 4.350 0.000 0.000 0.270 7077 E C -0.766 175.867 176.600 0.056 0.000 1.398 7077 E CA -0.122 56.310 56.400 0.053 0.000 1.721 7077 E CB 0.328 30.046 29.700 0.030 0.000 1.525 7077 E HN 0.173 nan 8.360 nan 0.000 0.446 7078 A N 0.623 123.477 122.820 0.056 0.000 2.282 7078 A HA 0.582 4.902 4.320 0.000 0.000 0.324 7078 A C 0.042 177.673 177.584 0.077 0.000 1.119 7078 A CA -0.657 51.407 52.037 0.045 0.000 0.880 7078 A CB 0.756 19.764 19.000 0.013 0.000 1.294 7078 A HN 0.374 nan 8.150 nan 0.000 0.493 7079 L N 1.663 122.917 121.223 0.052 0.000 2.418 7079 L HA 0.171 4.511 4.340 0.000 0.000 0.274 7079 L C 0.108 176.937 176.870 -0.069 0.000 1.135 7079 L CA 0.157 55.042 54.840 0.074 0.000 0.870 7079 L CB 0.266 42.354 42.059 0.049 0.000 1.154 7079 L HN 0.651 nan 8.230 nan 0.000 0.462 7080 E N 5.107 125.130 120.200 -0.295 0.000 2.202 7080 E HA 0.237 4.587 4.350 0.000 0.000 0.272 7080 E C -1.769 174.580 176.600 -0.418 0.000 0.951 7080 E CA -1.799 54.264 56.400 -0.563 0.000 0.813 7080 E CB 1.848 30.822 29.700 -1.210 0.000 1.151 7080 E HN 0.311 nan 8.360 nan 0.000 0.398 7081 P HA -0.216 nan 4.420 nan 0.000 0.215 7081 P C 1.451 178.525 177.300 -0.377 0.000 1.157 7081 P CA 1.808 64.801 63.100 -0.179 0.000 0.874 7081 P CB 0.122 31.774 31.700 -0.080 0.000 0.790 7082 S N -2.405 112.808 115.700 -0.811 0.000 2.440 7082 S HA -0.215 4.255 4.470 0.000 0.000 0.238 7082 S C 1.715 176.257 174.600 -0.096 0.000 1.010 7082 S CA 1.128 58.837 58.200 -0.818 0.000 0.972 7082 S CB -1.470 61.292 63.200 -0.731 0.000 0.774 7082 S HN 0.046 nan 8.310 nan 0.000 0.501 7083 Y N 1.727 121.969 120.300 -0.098 0.000 2.159 7083 Y HA 0.314 4.864 4.550 0.000 0.000 0.285 7083 Y C 2.497 178.453 175.900 0.093 0.000 1.106 7083 Y CA -0.770 57.331 58.100 0.002 0.000 1.095 7083 Y CB -1.402 37.040 38.460 -0.031 0.000 1.015 7083 Y HN 0.149 nan 8.280 nan 0.000 0.491 7084 I N -0.482 120.246 120.570 0.263 0.000 2.191 7084 I HA -0.424 3.746 4.170 0.000 0.000 0.248 7084 I C 2.343 178.629 176.117 0.283 0.000 1.061 7084 I CA 2.159 63.608 61.300 0.249 0.000 1.329 7084 I CB -0.638 37.471 38.000 0.182 0.000 1.024 7084 I HN 0.137 nan 8.210 nan 0.000 0.423 7085 F N 1.762 121.810 119.950 0.164 0.000 2.039 7085 F HA -0.240 4.287 4.527 0.000 0.000 0.294 7085 F C 2.580 178.469 175.800 0.149 0.000 1.130 7085 F CA 2.102 60.212 58.000 0.184 0.000 1.189 7085 F CB -0.323 38.881 39.000 0.340 0.000 0.983 7085 F HN -0.090 nan 8.300 nan 0.000 0.471 7086 E N -0.951 119.448 120.200 0.331 0.000 2.273 7086 E HA -0.288 4.062 4.350 0.000 0.000 0.198 7086 E C 1.896 178.545 176.600 0.082 0.000 1.002 7086 E CA 1.464 57.969 56.400 0.175 0.000 0.828 7086 E CB -0.561 29.274 29.700 0.226 0.000 0.747 7086 E HN 0.637 nan 8.360 nan 0.000 0.491 7087 Y N 0.340 120.636 120.300 -0.007 0.000 2.130 7087 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 7087 Y C 1.680 177.528 175.900 -0.087 0.000 1.124 7087 Y CA 1.725 59.806 58.100 -0.032 0.000 1.118 7087 Y CB -0.510 37.947 38.460 -0.004 0.000 0.994 7087 Y HN 0.007 nan 8.280 nan 0.000 0.497 7088 L N 0.181 121.199 121.223 -0.342 0.000 2.042 7088 L HA -0.232 4.108 4.340 0.000 0.000 0.210 7088 L C 2.784 179.396 176.870 -0.431 0.000 1.076 7088 L CA 1.371 55.934 54.840 -0.462 0.000 0.749 7088 L CB -1.246 40.637 42.059 -0.294 0.000 0.893 7088 L HN 0.346 nan 8.230 nan 0.000 0.432 7089 A N -0.751 121.756 122.820 -0.522 0.000 1.933 7089 A HA -0.213 4.107 4.320 0.000 0.000 0.218 7089 A C 2.400 179.849 177.584 -0.224 0.000 1.175 7089 A CA 2.392 54.147 52.037 -0.471 0.000 0.628 7089 A CB -0.846 17.762 19.000 -0.654 0.000 0.814 7089 A HN 0.367 nan 8.150 nan 0.000 0.444 7090 T N -0.803 113.646 114.554 -0.175 0.000 2.821 7090 T HA -0.068 4.282 4.350 0.000 0.000 0.267 7090 T C 1.864 176.522 174.700 -0.070 0.000 1.046 7090 T CA 1.456 63.518 62.100 -0.063 0.000 1.139 7090 T CB -0.257 68.607 68.868 -0.005 0.000 0.871 7090 T HN 0.146 nan 8.240 nan 0.000 0.454 7091 V N 1.902 121.698 119.914 -0.195 0.000 2.307 7091 V HA -0.160 3.960 4.120 0.000 0.000 0.245 7091 V C 2.599 178.615 176.094 -0.130 0.000 1.045 7091 V CA 1.346 63.535 62.300 -0.186 0.000 1.024 7091 V CB -0.464 31.163 31.823 -0.327 0.000 0.651 7091 V HN 0.465 nan 8.190 nan 0.000 0.449 7092 M N -1.082 118.426 119.600 -0.152 0.000 2.086 7092 M HA -0.200 4.280 4.480 0.000 0.000 0.261 7092 M C 2.290 178.547 176.300 -0.072 0.000 1.067 7092 M CA 2.047 57.271 55.300 -0.126 0.000 1.116 7092 M CB -1.178 31.322 32.600 -0.166 0.000 1.348 7092 M HN 0.498 nan 8.290 nan 0.000 0.407 7093 Y N 1.246 121.466 120.300 -0.134 0.000 2.352 7093 Y HA -0.178 4.372 4.550 0.000 0.000 0.292 7093 Y C 2.407 178.265 175.900 -0.071 0.000 1.136 7093 Y CA 1.573 59.616 58.100 -0.094 0.000 1.227 7093 Y CB -0.158 38.256 38.460 -0.076 0.000 0.991 7093 Y HN 0.323 nan 8.280 nan 0.000 0.545 7094 Q N -0.419 119.347 119.800 -0.056 0.000 2.016 7094 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 7094 Q C 2.348 178.256 176.000 -0.154 0.000 0.978 7094 Q CA 1.260 57.002 55.803 -0.102 0.000 0.833 7094 Q CB -0.156 28.564 28.738 -0.030 0.000 0.895 7094 Q HN 0.311 nan 8.270 nan 0.000 0.427 7095 R N 0.861 121.289 120.500 -0.119 0.000 2.091 7095 R HA -0.181 4.159 4.340 0.000 0.000 0.238 7095 R C 2.294 178.510 176.300 -0.140 0.000 1.136 7095 R CA 1.904 57.940 56.100 -0.107 0.000 0.959 7095 R CB -0.582 29.669 30.300 -0.082 0.000 0.856 7095 R HN 0.314 nan 8.270 nan 0.000 0.437 7096 R N 0.174 120.559 120.500 -0.191 0.000 2.127 7096 R HA -0.014 4.326 4.340 0.000 0.000 0.238 7096 R C 1.861 178.016 176.300 -0.242 0.000 1.134 7096 R CA 2.159 58.133 56.100 -0.210 0.000 0.975 7096 R CB -0.634 29.529 30.300 -0.228 0.000 0.865 7096 R HN -0.074 nan 8.270 nan 0.000 0.447 7097 S N -0.173 115.324 115.700 -0.339 0.000 2.527 7097 S HA 0.143 4.613 4.470 0.000 0.000 0.222 7097 S C 0.826 175.327 174.600 -0.165 0.000 0.985 7097 S CA 0.359 58.371 58.200 -0.313 0.000 0.921 7097 S CB 0.134 63.055 63.200 -0.464 0.000 0.772 7097 S HN 0.301 nan 8.310 nan 0.000 0.529 7098 K N 1.029 121.352 120.400 -0.129 0.000 2.410 7098 K HA 0.258 4.578 4.320 0.000 0.000 0.200 7098 K C -0.055 176.511 176.600 -0.057 0.000 1.023 7098 K CA -0.088 56.154 56.287 -0.075 0.000 1.149 7098 K CB 0.143 32.608 32.500 -0.058 0.000 0.859 7098 K HN 0.236 nan 8.250 nan 0.000 0.514 7099 M N 0.706 120.266 119.600 -0.068 0.000 2.333 7099 M HA -0.252 4.228 4.480 0.000 0.000 0.199 7099 M C -0.190 176.105 176.300 -0.009 0.000 0.376 7099 M CA 0.917 56.195 55.300 -0.038 0.000 0.440 7099 M CB -2.195 30.392 32.600 -0.020 0.000 1.506 7099 M HN 0.323 nan 8.290 nan 0.000 0.889 7100 N N 0.814 119.504 118.700 -0.018 0.000 2.673 7100 N HA 0.238 4.978 4.740 0.000 0.000 0.265 7100 N C -2.799 172.715 175.510 0.007 0.000 1.709 7100 N CA -0.839 52.216 53.050 0.010 0.000 0.792 7100 N CB 1.676 40.158 38.487 -0.008 0.000 1.286 7100 N HN 0.091 nan 8.380 nan 0.000 0.506 7101 P HA 0.150 nan 4.420 nan 0.000 0.274 7101 P C -0.212 177.107 177.300 0.032 0.000 1.237 7101 P CA -0.299 62.782 63.100 -0.030 0.000 0.793 7101 P CB 1.587 33.218 31.700 -0.114 0.000 0.977 7102 L N 1.810 123.023 121.223 -0.017 0.000 2.265 7102 L HA 0.228 4.568 4.340 0.000 0.000 0.288 7102 L C 0.879 177.780 176.870 0.052 0.000 1.058 7102 L CA -0.427 54.433 54.840 0.034 0.000 0.809 7102 L CB 0.554 42.612 42.059 -0.000 0.000 1.179 7102 L HN 0.471 nan 8.230 nan 0.000 0.429 7103 W N 5.949 127.230 121.300 -0.031 0.000 1.438 7103 W HA 0.154 4.814 4.660 0.000 0.000 0.455 7103 W C -0.593 175.921 176.519 -0.009 0.000 0.656 7103 W CA -0.186 57.149 57.345 -0.017 0.000 2.049 7103 W CB 0.198 29.654 29.460 -0.008 0.000 1.683 7103 W HN 0.666 nan 8.180 nan 0.000 0.228 7104 N N 1.014 119.706 118.700 -0.015 0.000 2.455 7104 N HA 0.613 5.353 4.740 0.000 0.000 0.278 7104 N C -1.256 174.192 175.510 -0.103 0.000 1.291 7104 N CA -0.734 52.313 53.050 -0.004 0.000 0.780 7104 N CB 1.650 40.140 38.487 0.004 0.000 1.520 7104 N HN 0.018 nan 8.380 nan 0.000 0.486 7105 A N 0.972 123.753 122.820 -0.065 0.000 2.303 7105 A HA 0.730 5.050 4.320 0.000 0.000 0.320 7105 A C -0.900 176.588 177.584 -0.160 0.000 1.192 7105 A CA -0.398 51.535 52.037 -0.173 0.000 0.821 7105 A CB -0.021 19.008 19.000 0.048 0.000 1.188 7105 A HN 0.624 nan 8.150 nan 0.000 0.492 7106 I N 2.682 123.064 120.570 -0.313 0.000 2.474 7106 I HA 0.426 4.596 4.170 0.000 0.000 0.294 7106 I C -0.662 175.402 176.117 -0.089 0.000 1.005 7106 I CA -0.315 60.899 61.300 -0.143 0.000 1.113 7106 I CB 1.961 39.881 38.000 -0.133 0.000 1.289 7106 I HN 0.511 nan 8.210 nan 0.000 0.436 7107 I N 6.567 127.168 120.570 0.052 0.000 2.411 7107 I HA 0.299 4.469 4.170 0.000 0.000 0.284 7107 I C -0.698 175.498 176.117 0.131 0.000 1.012 7107 I CA -0.732 60.638 61.300 0.116 0.000 1.119 7107 I CB 1.855 39.937 38.000 0.137 0.000 1.261 7107 I HN 0.172 nan 8.210 nan 0.000 0.448 7108 V N 6.403 126.427 119.914 0.184 0.000 2.364 7108 V HA 0.597 4.717 4.120 0.000 0.000 0.272 7108 V C 0.378 176.547 176.094 0.125 0.000 1.036 7108 V CA -0.205 62.230 62.300 0.226 0.000 0.880 7108 V CB 1.222 33.324 31.823 0.466 0.000 0.991 7108 V HN 0.797 nan 8.190 nan 0.000 0.460 7109 A N 4.159 127.055 122.820 0.127 0.000 2.386 7109 A HA 1.040 5.360 4.320 0.000 0.000 0.311 7109 A C 0.093 177.752 177.584 0.124 0.000 1.068 7109 A CA 0.082 52.171 52.037 0.086 0.000 0.743 7109 A CB 1.972 21.009 19.000 0.061 0.000 1.258 7109 A HN 1.359 nan 8.150 nan 0.000 0.429 7110 G N -0.788 108.082 108.800 0.117 0.000 2.315 7110 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 7110 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 7110 G C -1.777 173.168 174.900 0.075 0.000 1.300 7110 G CA -0.115 45.043 45.100 0.096 0.000 0.843 7110 G HN 1.226 nan 8.290 nan 0.000 0.527 7111 V N 1.264 121.196 119.914 0.030 0.000 2.581 7111 V HA 0.531 4.651 4.120 0.000 0.000 0.303 7111 V C 0.108 176.181 176.094 -0.035 0.000 1.041 7111 V CA -0.812 61.486 62.300 -0.002 0.000 0.907 7111 V CB 1.612 33.422 31.823 -0.021 0.000 0.994 7111 V HN 0.729 nan 8.190 nan 0.000 0.442 7112 Q N 1.362 121.130 119.800 -0.054 0.000 2.237 7112 Q HA 0.231 4.571 4.340 0.000 0.000 0.219 7112 Q C 1.656 177.602 176.000 -0.092 0.000 0.999 7112 Q CA 0.347 56.083 55.803 -0.113 0.000 0.959 7112 Q CB 0.968 29.631 28.738 -0.125 0.000 1.173 7112 Q HN 0.944 nan 8.270 nan 0.000 0.527 7113 S N 0.723 116.357 115.700 -0.111 0.000 2.374 7113 S HA -0.194 4.276 4.470 0.000 0.000 0.227 7113 S C 1.034 175.605 174.600 -0.048 0.000 1.037 7113 S CA 1.881 60.037 58.200 -0.073 0.000 1.024 7113 S CB -0.292 62.868 63.200 -0.067 0.000 0.861 7113 S HN 0.757 nan 8.310 nan 0.000 0.456 7114 N N 0.816 119.487 118.700 -0.048 0.000 2.268 7114 N HA 0.237 4.977 4.740 0.000 0.000 0.204 7114 N C 1.268 176.762 175.510 -0.028 0.000 1.124 7114 N CA 0.751 53.782 53.050 -0.032 0.000 0.838 7114 N CB 0.048 38.519 38.487 -0.027 0.000 0.994 7114 N HN 0.714 nan 8.380 nan 0.000 0.489 7115 G N 0.318 109.099 108.800 -0.033 0.000 2.258 7115 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 7115 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 7115 G C -0.355 174.524 174.900 -0.035 0.000 1.006 7115 G CA 0.087 45.168 45.100 -0.031 0.000 0.620 7115 G HN 0.457 nan 8.290 nan 0.000 0.511 7116 D N 2.059 122.442 120.400 -0.028 0.000 2.571 7116 D HA 0.379 5.019 4.640 0.000 0.000 0.231 7116 D C 1.073 177.367 176.300 -0.010 0.000 1.133 7116 D CA 0.641 54.632 54.000 -0.016 0.000 0.862 7116 D CB 0.420 41.220 40.800 0.000 0.000 1.179 7116 D HN 0.559 nan 8.370 nan 0.000 0.474 7117 Q N 1.085 120.871 119.800 -0.024 0.000 2.364 7117 Q HA 0.351 4.691 4.340 0.000 0.000 0.267 7117 Q C -0.610 175.432 176.000 0.070 0.000 0.999 7117 Q CA 0.253 56.040 55.803 -0.027 0.000 0.886 7117 Q CB 0.581 29.264 28.738 -0.091 0.000 1.243 7117 Q HN 0.432 nan 8.270 nan 0.000 0.415 7118 F N 3.029 122.922 119.950 -0.094 0.000 2.499 7118 F HA 0.573 5.100 4.527 0.000 0.000 0.333 7118 F C -1.665 174.077 175.800 -0.097 0.000 1.138 7118 F CA -1.177 56.762 58.000 -0.102 0.000 0.945 7118 F CB 0.944 39.880 39.000 -0.106 0.000 1.181 7118 F HN 0.458 nan 8.300 nan 0.000 0.435 7119 L N 7.035 127.827 121.223 -0.719 0.000 2.470 7119 L HA 0.669 5.009 4.340 0.000 0.000 0.268 7119 L C -1.402 175.013 176.870 -0.758 0.000 0.964 7119 L CA -0.229 54.279 54.840 -0.554 0.000 0.839 7119 L CB 1.729 43.638 42.059 -0.249 0.000 1.276 7119 L HN 0.755 nan 8.230 nan 0.000 0.403 7120 R N 2.919 123.011 120.500 -0.681 0.000 2.663 7120 R HA 0.413 4.753 4.340 0.000 0.000 0.267 7120 R C -2.202 174.010 176.300 -0.148 0.000 1.038 7120 R CA -0.751 54.979 56.100 -0.617 0.000 0.886 7120 R CB 1.817 31.319 30.300 -1.331 0.000 1.249 7120 R HN 0.617 nan 8.270 nan 0.000 0.463 7121 Y N 2.621 122.829 120.300 -0.153 0.000 2.429 7121 Y HA 0.712 5.262 4.550 0.000 0.000 0.342 7121 Y C -1.658 174.212 175.900 -0.049 0.000 1.004 7121 Y CA -0.608 57.426 58.100 -0.110 0.000 1.075 7121 Y CB 1.893 40.128 38.460 -0.375 0.000 1.214 7121 Y HN 0.305 nan 8.280 nan 0.000 0.455 7122 V N 6.926 126.543 119.914 -0.494 0.000 2.851 7122 V HA 0.538 4.658 4.120 0.000 0.000 0.307 7122 V C -1.754 173.903 176.094 -0.729 0.000 1.129 7122 V CA -0.435 61.566 62.300 -0.497 0.000 0.932 7122 V CB 1.745 33.351 31.823 -0.362 0.000 1.024 7122 V HN 1.063 nan 8.190 nan 0.000 0.426 7123 N N 4.559 122.931 118.700 -0.547 0.000 2.890 7123 N HA 0.415 5.155 4.740 0.000 0.000 0.317 7123 N C 0.865 176.223 175.510 -0.253 0.000 1.355 7123 N CA -0.319 52.482 53.050 -0.415 0.000 0.803 7123 N CB 0.808 39.136 38.487 -0.266 0.000 1.465 7123 N HN 0.746 nan 8.380 nan 0.000 0.591 7124 L N -2.343 118.725 121.223 -0.259 0.000 2.349 7124 L HA 0.122 4.462 4.340 0.000 0.000 0.220 7124 L C 0.988 177.719 176.870 -0.232 0.000 1.130 7124 L CA 1.297 55.962 54.840 -0.291 0.000 0.791 7124 L CB -0.449 41.296 42.059 -0.523 0.000 0.918 7124 L HN 0.431 nan 8.230 nan 0.000 0.444 7125 L N 0.227 121.352 121.223 -0.163 0.000 2.477 7125 L HA 0.294 4.634 4.340 0.000 0.000 0.220 7125 L C 1.676 178.565 176.870 0.031 0.000 1.106 7125 L CA 0.672 55.463 54.840 -0.081 0.000 0.851 7125 L CB -0.161 41.877 42.059 -0.035 0.000 0.994 7125 L HN 0.645 nan 8.230 nan 0.000 0.462 7126 G N -0.154 108.653 108.800 0.012 0.000 2.179 7126 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 7126 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 7126 G C 0.264 175.188 174.900 0.040 0.000 0.990 7126 G CA -0.114 45.043 45.100 0.094 0.000 0.646 7126 G HN 0.034 nan 8.290 nan 0.000 0.517 7127 V N 2.518 122.456 119.914 0.040 0.000 2.599 7127 V HA 0.482 4.602 4.120 0.000 0.000 0.300 7127 V C 0.949 177.069 176.094 0.044 0.000 1.034 7127 V CA 1.200 63.550 62.300 0.084 0.000 1.115 7127 V CB 0.974 32.899 31.823 0.171 0.000 0.934 7127 V HN 0.773 nan 8.190 nan 0.000 0.485 7128 T N 3.488 118.100 114.554 0.097 0.000 2.886 7128 T HA 0.821 5.171 4.350 0.000 0.000 0.292 7128 T C -0.970 173.837 174.700 0.178 0.000 1.012 7128 T CA -0.691 61.478 62.100 0.114 0.000 0.982 7128 T CB 1.767 70.765 68.868 0.218 0.000 1.018 7128 T HN 0.722 nan 8.240 nan 0.000 0.451 7129 Y N -1.472 118.948 120.300 0.200 0.000 2.689 7129 Y HA 0.844 5.394 4.550 0.000 0.000 0.333 7129 Y C -0.995 174.901 175.900 -0.007 0.000 1.208 7129 Y CA -1.432 56.707 58.100 0.065 0.000 1.055 7129 Y CB 1.172 39.645 38.460 0.020 0.000 1.304 7129 Y HN 0.774 nan 8.280 nan 0.000 0.455 7130 S N 1.153 116.969 115.700 0.195 0.000 2.614 7130 S HA 0.745 5.215 4.470 0.000 0.000 0.275 7130 S C -1.592 173.012 174.600 0.006 0.000 1.161 7130 S CA -0.268 57.939 58.200 0.011 0.000 0.969 7130 S CB 1.394 64.509 63.200 -0.141 0.000 1.059 7130 S HN 0.994 nan 8.310 nan 0.000 0.482 7131 S N 3.185 118.875 115.700 -0.016 0.000 2.627 7131 S HA 0.697 5.167 4.470 0.000 0.000 0.283 7131 S C -2.335 172.235 174.600 -0.050 0.000 1.127 7131 S CA -1.520 56.656 58.200 -0.040 0.000 0.863 7131 S CB 1.438 64.607 63.200 -0.052 0.000 1.121 7131 S HN 0.474 nan 8.310 nan 0.000 0.479 7132 P HA 0.087 nan 4.420 nan 0.000 0.231 7132 P C -0.079 177.204 177.300 -0.028 0.000 1.158 7132 P CA 0.929 64.006 63.100 -0.038 0.000 0.763 7132 P CB 0.110 31.794 31.700 -0.028 0.000 0.805 7133 T N -0.567 113.968 114.554 -0.031 0.000 3.237 7133 T HA 0.526 4.876 4.350 0.000 0.000 0.319 7133 T C -1.815 172.871 174.700 -0.024 0.000 1.037 7133 T CA -0.569 61.518 62.100 -0.021 0.000 1.048 7133 T CB 0.247 69.101 68.868 -0.023 0.000 1.081 7133 T HN -0.259 nan 8.240 nan 0.000 0.455 7134 L N 3.625 124.846 121.223 -0.004 0.000 2.431 7134 L HA 0.940 5.280 4.340 0.000 0.000 0.266 7134 L C -0.376 176.510 176.870 0.026 0.000 0.978 7134 L CA -1.048 53.800 54.840 0.013 0.000 0.822 7134 L CB 2.018 44.109 42.059 0.055 0.000 1.310 7134 L HN 0.825 nan 8.230 nan 0.000 0.409 7135 A N 1.079 123.902 122.820 0.005 0.000 2.539 7135 A HA 0.856 5.176 4.320 0.000 0.000 0.296 7135 A C -0.491 177.122 177.584 0.047 0.000 1.073 7135 A CA -0.455 51.607 52.037 0.042 0.000 0.700 7135 A CB 2.123 21.135 19.000 0.020 0.000 1.296 7135 A HN 0.646 nan 8.150 nan 0.000 0.405 7136 T N -1.329 113.311 114.554 0.144 0.000 2.948 7136 T HA 0.678 5.028 4.350 0.000 0.000 0.285 7136 T C 1.226 176.036 174.700 0.184 0.000 1.019 7136 T CA 0.582 62.824 62.100 0.236 0.000 1.013 7136 T CB 1.019 70.070 68.868 0.304 0.000 1.117 7136 T HN 2.554 nan 8.240 nan 0.000 0.533 7137 G N 1.215 110.140 108.800 0.207 0.000 2.686 7137 G HA2 -0.401 3.559 3.960 0.000 0.000 0.359 7137 G HA3 -0.401 3.559 3.960 0.000 0.000 0.359 7137 G C 0.661 175.690 174.900 0.216 0.000 1.222 7137 G CA 1.288 46.515 45.100 0.212 0.000 0.956 7137 G HN 1.030 nan 8.290 nan 0.000 0.565 7138 F N 2.600 122.632 119.950 0.137 0.000 2.206 7138 F HA 0.223 4.750 4.527 0.000 0.000 0.298 7138 F C 2.721 178.600 175.800 0.131 0.000 1.090 7138 F CA 2.021 60.121 58.000 0.166 0.000 1.323 7138 F CB -0.451 38.628 39.000 0.132 0.000 1.028 7138 F HN 0.414 nan 8.300 nan 0.000 0.492 7139 G N -0.096 108.891 108.800 0.312 0.000 2.479 7139 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 7139 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 7139 G C 1.760 176.660 174.900 -0.000 0.000 1.115 7139 G CA 0.594 45.798 45.100 0.173 0.000 0.757 7139 G HN 0.541 nan 8.290 nan 0.000 0.560 7140 A N -0.124 122.645 122.820 -0.085 0.000 2.131 7140 A HA -0.040 4.280 4.320 0.000 0.000 0.220 7140 A C 1.950 179.329 177.584 -0.342 0.000 1.158 7140 A CA 1.886 53.778 52.037 -0.243 0.000 0.665 7140 A CB -0.435 18.353 19.000 -0.353 0.000 0.795 7140 A HN 0.576 nan 8.150 nan 0.000 0.460 7141 H N -2.592 116.365 119.070 -0.188 0.000 2.545 7141 H HA 0.313 4.869 4.556 0.000 0.000 0.283 7141 H C 1.986 177.203 175.328 -0.184 0.000 0.997 7141 H CA 1.027 56.937 56.048 -0.231 0.000 1.269 7141 H CB 0.228 29.761 29.762 -0.382 0.000 1.451 7141 H HN 0.393 nan 8.280 nan 0.000 0.508 7142 M N -0.849 118.721 119.600 -0.050 0.000 2.653 7142 M HA 0.256 4.736 4.480 0.000 0.000 0.259 7142 M C 2.220 178.532 176.300 0.019 0.000 1.244 7142 M CA 0.633 55.935 55.300 0.004 0.000 1.163 7142 M CB 0.595 33.237 32.600 0.071 0.000 1.309 7142 M HN 0.240 nan 8.290 nan 0.000 0.509 7143 A N 0.945 123.778 122.820 0.022 0.000 1.898 7143 A HA -0.077 4.243 4.320 0.000 0.000 0.214 7143 A C 1.867 179.444 177.584 -0.012 0.000 1.183 7143 A CA 1.348 53.393 52.037 0.014 0.000 0.622 7143 A CB -0.589 18.428 19.000 0.029 0.000 0.824 7143 A HN 0.384 nan 8.150 nan 0.000 0.444 7144 N N 0.193 118.873 118.700 -0.033 0.000 2.043 7144 N HA -0.100 4.640 4.740 0.000 0.000 0.193 7144 N C -0.839 174.649 175.510 -0.038 0.000 1.037 7144 N CA 1.746 54.768 53.050 -0.047 0.000 0.851 7144 N CB -1.471 36.965 38.487 -0.084 0.000 1.027 7144 N HN 0.260 nan 8.380 nan 0.000 0.422 7145 P HA -0.046 nan 4.420 nan 0.000 0.219 7145 P C 1.456 178.745 177.300 -0.019 0.000 1.146 7145 P CA 0.860 63.943 63.100 -0.028 0.000 0.808 7145 P CB 0.009 31.696 31.700 -0.021 0.000 0.779 7146 L N -2.020 119.194 121.223 -0.014 0.000 2.131 7146 L HA -0.049 4.291 4.340 0.000 0.000 0.206 7146 L C 2.331 179.194 176.870 -0.013 0.000 1.087 7146 L CA 0.979 55.812 54.840 -0.011 0.000 0.767 7146 L CB -0.788 41.267 42.059 -0.007 0.000 0.917 7146 L HN -0.064 nan 8.230 nan 0.000 0.441 7147 L N -0.607 120.607 121.223 -0.014 0.000 2.131 7147 L HA -0.077 4.263 4.340 0.000 0.000 0.206 7147 L C 2.432 179.295 176.870 -0.013 0.000 1.087 7147 L CA 0.887 55.720 54.840 -0.012 0.000 0.767 7147 L CB -0.447 41.606 42.059 -0.009 0.000 0.917 7147 L HN 0.149 nan 8.230 nan 0.000 0.441 7148 R N 0.256 120.744 120.500 -0.021 0.000 2.357 7148 R HA -0.116 4.224 4.340 0.000 0.000 0.202 7148 R C 1.879 178.168 176.300 -0.019 0.000 1.047 7148 R CA 0.540 56.626 56.100 -0.023 0.000 1.034 7148 R CB -0.100 30.180 30.300 -0.034 0.000 0.875 7148 R HN 0.249 nan 8.270 nan 0.000 0.473 7149 K N -0.009 120.381 120.400 -0.015 0.000 2.393 7149 K HA 0.053 4.373 4.320 0.000 0.000 0.193 7149 K C 1.174 177.768 176.600 -0.010 0.000 1.026 7149 K CA 0.186 56.465 56.287 -0.013 0.000 1.064 7149 K CB 0.633 33.126 32.500 -0.012 0.000 0.833 7149 K HN -0.013 nan 8.250 nan 0.000 0.521 7150 V N 0.165 120.075 119.914 -0.008 0.000 2.627 7150 V HA -0.014 4.106 4.120 0.000 0.000 0.239 7150 V C 0.567 176.662 176.094 0.001 0.000 1.077 7150 V CA 0.581 62.879 62.300 -0.003 0.000 1.103 7150 V CB 1.409 33.231 31.823 -0.001 0.000 0.802 7150 V HN 0.158 nan 8.190 nan 0.000 0.482 7151 V N -1.685 118.229 119.914 0.001 0.000 2.225 7151 V HA 0.478 4.598 4.120 0.000 0.000 0.264 7151 V C 0.573 176.660 176.094 -0.011 0.000 1.067 7151 V CA -0.257 62.044 62.300 0.001 0.000 0.903 7151 V CB 0.579 32.407 31.823 0.009 0.000 1.136 7151 V HN 0.238 nan 8.190 nan 0.000 0.456 7152 D N 3.143 123.535 120.400 -0.013 0.000 2.120 7152 D HA -0.016 4.624 4.640 0.000 0.000 0.202 7152 D C 1.289 177.575 176.300 -0.023 0.000 0.972 7152 D CA 1.297 55.285 54.000 -0.020 0.000 0.837 7152 D CB 0.489 41.277 40.800 -0.019 0.000 0.989 7152 D HN 0.736 nan 8.370 nan 0.000 0.469 7153 R N -0.042 120.447 120.500 -0.018 0.000 2.930 7153 R HA 0.369 4.709 4.340 0.000 0.000 0.257 7153 R C 0.872 177.163 176.300 -0.015 0.000 1.107 7153 R CA -0.511 55.577 56.100 -0.019 0.000 0.999 7153 R CB 0.292 30.582 30.300 -0.018 0.000 1.209 7153 R HN -0.246 nan 8.270 nan 0.000 0.486 7154 E N 0.547 120.738 120.200 -0.016 0.000 2.110 7154 E HA -0.132 4.218 4.350 0.000 0.000 0.193 7154 E C 1.429 178.024 176.600 -0.009 0.000 0.988 7154 E CA 2.236 58.627 56.400 -0.015 0.000 0.804 7154 E CB -0.019 29.671 29.700 -0.017 0.000 0.745 7154 E HN 0.736 nan 8.360 nan 0.000 0.458 7155 S N 0.237 115.932 115.700 -0.008 0.000 2.520 7155 S HA -0.170 4.300 4.470 0.000 0.000 0.249 7155 S C 1.313 175.913 174.600 0.000 0.000 0.983 7155 S CA 1.149 59.347 58.200 -0.004 0.000 0.958 7155 S CB -0.063 63.134 63.200 -0.004 0.000 0.750 7155 S HN 0.214 nan 8.310 nan 0.000 0.527 7156 D N 1.047 121.447 120.400 0.001 0.000 2.348 7156 D HA 0.224 4.864 4.640 0.000 0.000 0.211 7156 D C 1.618 177.928 176.300 0.017 0.000 0.998 7156 D CA 0.227 54.231 54.000 0.006 0.000 0.873 7156 D CB 0.036 40.838 40.800 0.003 0.000 0.925 7156 D HN 0.459 nan 8.370 nan 0.000 0.524 7157 I N 1.341 121.920 120.570 0.015 0.000 2.233 7157 I HA -0.146 4.024 4.170 0.000 0.000 0.243 7157 I C -0.680 175.462 176.117 0.041 0.000 1.093 7157 I CA 0.935 62.251 61.300 0.027 0.000 1.380 7157 I CB -1.603 36.401 38.000 0.006 0.000 1.067 7157 I HN -0.085 nan 8.210 nan 0.000 0.413 7158 P HA -0.144 nan 4.420 nan 0.000 0.220 7158 P C 1.066 178.391 177.300 0.042 0.000 1.148 7158 P CA 1.397 64.516 63.100 0.031 0.000 0.803 7158 P CB -0.100 31.610 31.700 0.016 0.000 0.782 7159 K N -1.509 118.912 120.400 0.034 0.000 2.459 7159 K HA 0.075 4.395 4.320 0.000 0.000 0.193 7159 K C 0.155 176.776 176.600 0.035 0.000 1.030 7159 K CA 0.609 56.913 56.287 0.029 0.000 1.026 7159 K CB -0.330 32.181 32.500 0.018 0.000 0.809 7159 K HN 0.081 nan 8.250 nan 0.000 0.504 7160 T N 2.374 116.963 114.554 0.058 0.000 2.811 7160 T HA 0.049 4.399 4.350 0.000 0.000 0.309 7160 T C 0.292 175.033 174.700 0.069 0.000 1.005 7160 T CA -0.329 61.806 62.100 0.059 0.000 0.955 7160 T CB 0.988 69.907 68.868 0.085 0.000 0.970 7160 T HN 0.247 nan 8.240 nan 0.000 0.496 7161 T N 1.313 115.875 114.554 0.014 0.000 2.595 7161 T HA 0.032 4.382 4.350 0.000 0.000 0.339 7161 T C 1.611 176.215 174.700 -0.159 0.000 1.059 7161 T CA -0.227 61.862 62.100 -0.019 0.000 1.035 7161 T CB 0.267 69.118 68.868 -0.028 0.000 1.003 7161 T HN 0.192 nan 8.240 nan 0.000 0.540 7162 V N 1.418 121.195 119.914 -0.229 0.000 2.599 7162 V HA 0.009 4.129 4.120 0.000 0.000 0.245 7162 V C 2.827 178.726 176.094 -0.325 0.000 1.046 7162 V CA 1.219 63.209 62.300 -0.517 0.000 1.065 7162 V CB -0.940 30.657 31.823 -0.377 0.000 0.703 7162 V HN 0.753 nan 8.190 nan 0.000 0.464 7163 Q N 0.112 119.809 119.800 -0.171 0.000 2.291 7163 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 7163 Q C 2.125 178.065 176.000 -0.100 0.000 0.970 7163 Q CA 1.113 56.849 55.803 -0.111 0.000 0.876 7163 Q CB -0.435 28.265 28.738 -0.065 0.000 0.935 7163 Q HN 0.513 nan 8.270 nan 0.000 0.455 7164 V N 0.128 119.976 119.914 -0.109 0.000 2.346 7164 V HA -0.184 3.936 4.120 0.000 0.000 0.244 7164 V C 2.088 178.130 176.094 -0.087 0.000 1.037 7164 V CA 1.586 63.839 62.300 -0.077 0.000 1.029 7164 V CB -0.938 30.851 31.823 -0.056 0.000 0.663 7164 V HN 0.412 nan 8.190 nan 0.000 0.454 7165 A N -0.383 122.350 122.820 -0.145 0.000 1.877 7165 A HA -0.289 4.031 4.320 0.000 0.000 0.216 7165 A C 2.260 179.785 177.584 -0.098 0.000 1.186 7165 A CA 2.145 54.106 52.037 -0.127 0.000 0.620 7165 A CB -0.589 18.277 19.000 -0.222 0.000 0.822 7165 A HN 0.590 nan 8.150 nan 0.000 0.443 7166 E N -0.669 119.453 120.200 -0.130 0.000 2.085 7166 E HA -0.231 4.119 4.350 0.000 0.000 0.194 7166 E C 2.094 178.672 176.600 -0.036 0.000 0.994 7166 E CA 1.202 57.560 56.400 -0.069 0.000 0.801 7166 E CB -0.130 29.525 29.700 -0.075 0.000 0.743 7166 E HN 0.624 nan 8.360 nan 0.000 0.453 7167 E N -0.142 120.032 120.200 -0.043 0.000 2.085 7167 E HA -0.217 4.133 4.350 0.000 0.000 0.194 7167 E C 1.906 178.491 176.600 -0.025 0.000 0.994 7167 E CA 1.105 57.489 56.400 -0.026 0.000 0.801 7167 E CB -0.093 29.591 29.700 -0.027 0.000 0.743 7167 E HN 0.321 nan 8.360 nan 0.000 0.453 7168 A N 1.045 123.847 122.820 -0.030 0.000 1.930 7168 A HA -0.125 4.195 4.320 0.000 0.000 0.217 7168 A C 2.141 179.707 177.584 -0.029 0.000 1.175 7168 A CA 0.784 52.805 52.037 -0.026 0.000 0.627 7168 A CB -0.314 18.673 19.000 -0.022 0.000 0.815 7168 A HN 0.186 nan 8.150 nan 0.000 0.443 7169 I N -0.200 120.354 120.570 -0.027 0.000 2.252 7169 I HA -0.147 4.023 4.170 0.000 0.000 0.245 7169 I C 2.457 178.537 176.117 -0.062 0.000 1.102 7169 I CA 1.109 62.391 61.300 -0.030 0.000 1.385 7169 I CB -0.962 37.035 38.000 -0.004 0.000 1.064 7169 I HN 0.133 nan 8.210 nan 0.000 0.414 7170 V N 1.345 121.239 119.914 -0.033 0.000 2.407 7170 V HA -0.279 3.841 4.120 0.000 0.000 0.248 7170 V C 2.355 178.390 176.094 -0.098 0.000 1.055 7170 V CA 1.879 64.152 62.300 -0.044 0.000 1.049 7170 V CB -0.906 30.943 31.823 0.044 0.000 0.662 7170 V HN 0.522 nan 8.190 nan 0.000 0.455 7171 N N 0.650 119.310 118.700 -0.067 0.000 2.025 7171 N HA -0.235 4.505 4.740 0.000 0.000 0.194 7171 N C 1.966 177.415 175.510 -0.103 0.000 1.044 7171 N CA 1.805 54.811 53.050 -0.073 0.000 0.851 7171 N CB -0.134 38.329 38.487 -0.040 0.000 1.036 7171 N HN 0.423 nan 8.380 nan 0.000 0.422 7172 A N 1.400 124.170 122.820 -0.083 0.000 1.958 7172 A HA -0.184 4.136 4.320 0.000 0.000 0.221 7172 A C 2.239 179.749 177.584 -0.123 0.000 1.178 7172 A CA 1.617 53.610 52.037 -0.074 0.000 0.642 7172 A CB -0.449 18.522 19.000 -0.050 0.000 0.816 7172 A HN 0.416 nan 8.150 nan 0.000 0.453 7173 M N -1.371 118.092 119.600 -0.228 0.000 2.254 7173 M HA -0.034 4.446 4.480 0.000 0.000 0.265 7173 M C 2.177 178.307 176.300 -0.283 0.000 1.066 7173 M CA 1.556 56.642 55.300 -0.357 0.000 1.123 7173 M CB -1.133 30.973 32.600 -0.823 0.000 1.388 7173 M HN 0.619 nan 8.290 nan 0.000 0.425 7174 R N 0.520 120.860 120.500 -0.267 0.000 2.070 7174 R HA -0.111 4.229 4.340 0.000 0.000 0.233 7174 R C 2.061 178.110 176.300 -0.419 0.000 1.137 7174 R CA 1.641 57.557 56.100 -0.308 0.000 0.945 7174 R CB -0.281 29.827 30.300 -0.320 0.000 0.845 7174 R HN 0.157 nan 8.270 nan 0.000 0.430 7175 V N 1.707 121.440 119.914 -0.301 0.000 2.380 7175 V HA -0.268 3.852 4.120 0.000 0.000 0.251 7175 V C 2.404 178.506 176.094 0.013 0.000 1.063 7175 V CA 1.622 63.842 62.300 -0.134 0.000 1.055 7175 V CB -0.448 31.382 31.823 0.011 0.000 0.657 7175 V HN 0.406 nan 8.190 nan 0.000 0.455 7176 L N -1.404 119.829 121.223 0.016 0.000 2.191 7176 L HA -0.190 4.150 4.340 0.000 0.000 0.212 7176 L C 2.346 179.268 176.870 0.085 0.000 1.103 7176 L CA 1.879 56.772 54.840 0.088 0.000 0.769 7176 L CB -0.525 41.566 42.059 0.054 0.000 0.908 7176 L HN 0.479 nan 8.230 nan 0.000 0.438 7177 Y N -1.382 118.866 120.300 -0.086 0.000 2.503 7177 Y HA -0.097 4.453 4.550 0.000 0.000 0.278 7177 Y C 2.249 178.221 175.900 0.121 0.000 1.111 7177 Y CA 0.374 58.461 58.100 -0.021 0.000 1.270 7177 Y CB -0.016 38.416 38.460 -0.047 0.000 1.063 7177 Y HN 0.024 nan 8.280 nan 0.000 0.548 7178 Y N 0.352 120.661 120.300 0.016 0.000 2.163 7178 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 7178 Y C 2.022 177.903 175.900 -0.032 0.000 1.136 7178 Y CA 1.437 59.494 58.100 -0.071 0.000 1.147 7178 Y CB -0.166 38.234 38.460 -0.100 0.000 0.987 7178 Y HN 0.010 nan 8.280 nan 0.000 0.509 7179 R N -0.681 119.927 120.500 0.181 0.000 2.373 7179 R HA 0.130 4.470 4.340 0.000 0.000 0.221 7179 R C -0.438 175.881 176.300 0.032 0.000 0.893 7179 R CA 0.099 56.288 56.100 0.149 0.000 1.049 7179 R CB -0.137 30.305 30.300 0.237 0.000 1.119 7179 R HN 0.159 nan 8.270 nan 0.000 0.535 7180 D N 0.375 120.680 120.400 -0.158 0.000 2.274 7180 D HA 0.332 4.972 4.640 0.000 0.000 0.239 7180 D C 0.646 176.798 176.300 -0.246 0.000 1.104 7180 D CA -0.223 53.450 54.000 -0.546 0.000 0.840 7180 D CB 1.728 42.022 40.800 -0.842 0.000 1.100 7180 D HN 0.050 nan 8.370 nan 0.000 0.477 7181 A N 4.856 127.556 122.820 -0.200 0.000 2.119 7181 A HA -0.014 4.306 4.320 0.000 0.000 0.216 7181 A C 1.397 178.950 177.584 -0.053 0.000 1.152 7181 A CA 0.517 52.505 52.037 -0.082 0.000 0.708 7181 A CB 0.087 19.062 19.000 -0.042 0.000 0.805 7181 A HN 0.432 nan 8.150 nan 0.000 0.460 7182 R N 0.816 121.265 120.500 -0.085 0.000 2.702 7182 R HA 0.164 4.504 4.340 0.000 0.000 0.314 7182 R C -0.082 176.219 176.300 0.002 0.000 1.152 7182 R CA 0.444 56.530 56.100 -0.024 0.000 1.097 7182 R CB -0.555 29.738 30.300 -0.011 0.000 1.343 7182 R HN 0.553 nan 8.270 nan 0.000 0.575 7183 S N -1.378 114.337 115.700 0.026 0.000 2.578 7183 S HA 0.573 5.043 4.470 0.000 0.000 0.301 7183 S C -0.068 174.649 174.600 0.195 0.000 1.091 7183 S CA -0.593 57.664 58.200 0.095 0.000 1.032 7183 S CB 2.632 65.897 63.200 0.108 0.000 1.064 7183 S HN 0.057 nan 8.310 nan 0.000 0.508 7184 S N -0.030 115.748 115.700 0.131 0.000 2.621 7184 S HA 0.450 4.920 4.470 0.000 0.000 0.302 7184 S C 0.863 175.349 174.600 -0.190 0.000 1.093 7184 S CA -0.884 57.361 58.200 0.074 0.000 1.017 7184 S CB 1.539 64.775 63.200 0.060 0.000 1.077 7184 S HN 0.875 nan 8.310 nan 0.000 0.517 7185 R N 1.783 122.046 120.500 -0.395 0.000 2.153 7185 R HA 0.131 4.471 4.340 0.000 0.000 0.218 7185 R C -0.340 175.852 176.300 -0.180 0.000 1.072 7185 R CA 0.688 56.366 56.100 -0.703 0.000 0.990 7185 R CB -0.183 29.789 30.300 -0.546 0.000 0.889 7185 R HN 0.567 nan 8.270 nan 0.000 0.452 7186 N N 0.723 119.392 118.700 -0.051 0.000 2.430 7186 N HA 0.159 4.899 4.740 0.000 0.000 0.265 7186 N C -1.106 174.483 175.510 0.132 0.000 1.100 7186 N CA -0.034 53.029 53.050 0.020 0.000 0.961 7186 N CB 0.765 39.253 38.487 0.001 0.000 1.075 7186 N HN 0.117 nan 8.380 nan 0.000 0.478 7187 F N -0.956 118.948 119.950 -0.076 0.000 2.675 7187 F HA 0.798 5.325 4.527 0.000 0.000 0.324 7187 F C -0.494 175.268 175.800 -0.063 0.000 1.106 7187 F CA -1.160 56.805 58.000 -0.058 0.000 0.970 7187 F CB 0.934 39.894 39.000 -0.067 0.000 1.385 7187 F HN 0.104 nan 8.300 nan 0.000 0.489 7188 S N 1.400 117.081 115.700 -0.032 0.000 2.536 7188 S HA 0.797 5.267 4.470 0.000 0.000 0.298 7188 S C -1.472 173.047 174.600 -0.135 0.000 1.083 7188 S CA -0.680 57.391 58.200 -0.215 0.000 0.995 7188 S CB 1.769 64.873 63.200 -0.160 0.000 1.058 7188 S HN 0.868 nan 8.310 nan 0.000 0.488 7189 L N 2.063 123.105 121.223 -0.301 0.000 2.436 7189 L HA 0.870 5.210 4.340 0.000 0.000 0.268 7189 L C -1.262 175.416 176.870 -0.320 0.000 0.974 7189 L CA -0.430 54.313 54.840 -0.161 0.000 0.826 7189 L CB 1.485 43.549 42.059 0.008 0.000 1.291 7189 L HN 0.780 nan 8.230 nan 0.000 0.406 7190 A N 6.072 128.760 122.820 -0.220 0.000 2.343 7190 A HA 0.775 5.095 4.320 0.000 0.000 0.308 7190 A C -0.973 176.614 177.584 0.004 0.000 1.092 7190 A CA -0.537 51.407 52.037 -0.155 0.000 0.751 7190 A CB 0.972 19.907 19.000 -0.108 0.000 1.203 7190 A HN 0.660 nan 8.150 nan 0.000 0.452 7191 I N 2.201 122.797 120.570 0.042 0.000 2.437 7191 I HA 0.430 4.600 4.170 0.000 0.000 0.298 7191 I C -0.603 175.585 176.117 0.119 0.000 0.984 7191 I CA -0.478 60.884 61.300 0.104 0.000 1.214 7191 I CB 1.726 39.785 38.000 0.098 0.000 1.365 7191 I HN 0.505 nan 8.210 nan 0.000 0.469 7192 I N 3.943 124.593 120.570 0.133 0.000 2.698 7192 I HA 0.225 4.395 4.170 0.000 0.000 0.276 7192 I C -0.758 175.398 176.117 0.065 0.000 1.166 7192 I CA -0.393 60.962 61.300 0.091 0.000 1.101 7192 I CB 0.804 38.847 38.000 0.071 0.000 1.305 7192 I HN 0.458 nan 8.210 nan 0.000 0.526 7193 D N 3.972 124.425 120.400 0.089 0.000 2.313 7193 D HA 0.120 4.760 4.640 0.000 0.000 0.247 7193 D C 1.157 177.470 176.300 0.022 0.000 1.094 7193 D CA -0.258 53.785 54.000 0.072 0.000 0.925 7193 D CB 1.578 42.454 40.800 0.128 0.000 1.188 7193 D HN 0.504 nan 8.370 nan 0.000 0.430 7194 K N 1.431 121.827 120.400 -0.007 0.000 2.525 7194 K HA 0.023 4.343 4.320 0.000 0.000 0.192 7194 K C 0.257 176.862 176.600 0.007 0.000 1.029 7194 K CA 0.643 56.924 56.287 -0.010 0.000 1.029 7194 K CB 0.310 32.792 32.500 -0.029 0.000 0.814 7194 K HN 0.148 nan 8.250 nan 0.000 0.503 7195 N N 0.685 119.399 118.700 0.024 0.000 2.612 7195 N HA -0.042 4.698 4.740 0.000 0.000 0.224 7195 N C 1.233 176.761 175.510 0.031 0.000 1.051 7195 N CA 1.527 54.593 53.050 0.027 0.000 0.889 7195 N CB 0.316 38.822 38.487 0.033 0.000 1.449 7195 N HN 0.325 nan 8.380 nan 0.000 0.442 7196 T N -1.388 113.191 114.554 0.043 0.000 3.081 7196 T HA 0.416 4.766 4.350 0.000 0.000 0.250 7196 T C 1.149 175.875 174.700 0.043 0.000 1.100 7196 T CA 0.375 62.501 62.100 0.043 0.000 1.038 7196 T CB 0.300 69.198 68.868 0.051 0.000 0.962 7196 T HN 0.401 nan 8.240 nan 0.000 0.516 7197 G N 1.637 110.463 108.800 0.042 0.000 2.553 7197 G HA2 -0.163 3.797 3.960 0.000 0.000 0.242 7197 G HA3 -0.163 3.797 3.960 0.000 0.000 0.242 7197 G C -0.607 174.328 174.900 0.059 0.000 1.277 7197 G CA -0.306 44.819 45.100 0.041 0.000 0.910 7197 G HN 0.751 nan 8.290 nan 0.000 0.576 7198 L N 1.274 122.535 121.223 0.063 0.000 2.278 7198 L HA 0.660 5.000 4.340 0.000 0.000 0.287 7198 L C 0.479 177.414 176.870 0.109 0.000 1.072 7198 L CA 0.279 55.175 54.840 0.093 0.000 0.819 7198 L CB 1.024 43.141 42.059 0.095 0.000 1.176 7198 L HN 0.659 nan 8.230 nan 0.000 0.435 7199 T N 6.222 120.847 114.554 0.119 0.000 2.842 7199 T HA 0.331 4.681 4.350 0.000 0.000 0.308 7199 T C -0.829 173.955 174.700 0.141 0.000 1.041 7199 T CA 0.026 62.193 62.100 0.112 0.000 0.964 7199 T CB 0.028 68.939 68.868 0.071 0.000 0.972 7199 T HN 0.369 nan 8.240 nan 0.000 0.460 7200 F N 4.134 124.092 119.950 0.013 0.000 2.375 7200 F HA 0.441 4.968 4.527 0.000 0.000 0.361 7200 F C -0.001 175.794 175.800 -0.009 0.000 1.117 7200 F CA -0.951 57.055 58.000 0.009 0.000 1.037 7200 F CB 0.774 39.781 39.000 0.010 0.000 1.192 7200 F HN 0.232 nan 8.300 nan 0.000 0.452 7201 K N 6.721 126.997 120.400 -0.207 0.000 2.281 7201 K HA 0.325 4.645 4.320 0.000 0.000 0.272 7201 K C -0.537 175.943 176.600 -0.201 0.000 1.048 7201 K CA -0.735 55.470 56.287 -0.136 0.000 0.898 7201 K CB 1.752 34.156 32.500 -0.162 0.000 1.128 7201 K HN 0.579 nan 8.250 nan 0.000 0.460 7202 K N 1.302 121.694 120.400 -0.013 0.000 2.106 7202 K HA 0.171 4.491 4.320 0.000 0.000 0.246 7202 K C -0.124 176.420 176.600 -0.093 0.000 0.987 7202 K CA -0.578 55.713 56.287 0.007 0.000 0.904 7202 K CB 0.659 33.246 32.500 0.145 0.000 1.071 7202 K HN 0.569 nan 8.250 nan 0.000 0.453 7203 N N 0.447 119.085 118.700 -0.103 0.000 2.740 7203 N HA -0.207 4.533 4.740 0.000 0.000 0.248 7203 N C -1.191 174.202 175.510 -0.195 0.000 1.062 7203 N CA -0.123 52.858 53.050 -0.116 0.000 0.704 7203 N CB -0.737 37.718 38.487 -0.053 0.000 0.968 7203 N HN 0.198 nan 8.380 nan 0.000 0.547 7204 L N 0.496 121.491 121.223 -0.379 0.000 2.468 7204 L HA 0.417 4.757 4.340 0.000 0.000 0.254 7204 L C 0.684 177.346 176.870 -0.347 0.000 1.171 7204 L CA 0.520 55.064 54.840 -0.494 0.000 0.809 7204 L CB 0.829 42.273 42.059 -1.025 0.000 1.155 7204 L HN 0.165 nan 8.230 nan 0.000 0.473 7205 Q N -0.278 119.422 119.800 -0.167 0.000 2.315 7205 Q HA 0.420 4.760 4.340 0.000 0.000 0.273 7205 Q C -1.452 174.630 176.000 0.137 0.000 1.053 7205 Q CA -0.898 54.911 55.803 0.010 0.000 0.817 7205 Q CB 2.655 31.385 28.738 -0.013 0.000 1.326 7205 Q HN 0.286 nan 8.270 nan 0.000 0.423 7206 V N 3.047 123.044 119.914 0.139 0.000 2.493 7206 V HA 0.020 4.140 4.120 0.000 0.000 0.292 7206 V C 0.348 176.492 176.094 0.082 0.000 1.016 7206 V CA 0.508 62.859 62.300 0.085 0.000 1.097 7206 V CB 0.038 31.836 31.823 -0.042 0.000 0.947 7206 V HN 0.612 nan 8.190 nan 0.000 0.479 7207 E N 3.321 123.569 120.200 0.081 0.000 2.316 7207 E HA 0.414 4.764 4.350 0.000 0.000 0.258 7207 E C 0.130 176.783 176.600 0.089 0.000 0.952 7207 E CA -0.971 55.480 56.400 0.085 0.000 0.818 7207 E CB 0.828 30.567 29.700 0.065 0.000 1.260 7207 E HN 0.644 nan 8.360 nan 0.000 0.416 7208 N N 0.082 118.843 118.700 0.101 0.000 2.725 7208 N HA -0.206 4.534 4.740 0.000 0.000 0.251 7208 N C -0.443 175.145 175.510 0.130 0.000 1.031 7208 N CA 0.719 53.830 53.050 0.102 0.000 0.720 7208 N CB -1.450 37.080 38.487 0.071 0.000 0.930 7208 N HN 0.485 nan 8.380 nan 0.000 0.543 7209 M N 0.373 120.089 119.600 0.193 0.000 2.233 7209 M HA 0.093 4.573 4.480 0.000 0.000 0.350 7209 M C 0.749 177.165 176.300 0.194 0.000 1.176 7209 M CA 0.499 55.949 55.300 0.250 0.000 1.150 7209 M CB 0.760 33.625 32.600 0.441 0.000 1.530 7209 M HN -0.105 nan 8.290 nan 0.000 0.459 7210 K N 3.098 123.548 120.400 0.084 0.000 2.292 7210 K HA 0.170 4.490 4.320 0.000 0.000 0.270 7210 K C -0.998 175.477 176.600 -0.210 0.000 1.062 7210 K CA 0.026 56.330 56.287 0.029 0.000 0.916 7210 K CB 0.676 33.228 32.500 0.086 0.000 1.166 7210 K HN 0.690 nan 8.250 nan 0.000 0.458 7211 W N 0.894 122.152 121.300 -0.069 0.000 2.499 7211 W HA 0.097 4.757 4.660 0.000 0.000 0.362 7211 W C 1.003 177.299 176.519 -0.371 0.000 0.945 7211 W CA -0.480 56.651 57.345 -0.357 0.000 1.721 7211 W CB 0.345 29.654 29.460 -0.253 0.000 1.156 7211 W HN 0.625 nan 8.180 nan 0.000 0.547 7212 D N 1.190 121.611 120.400 0.034 0.000 2.123 7212 D HA -0.245 4.395 4.640 0.000 0.000 0.196 7212 D C 1.954 178.255 176.300 0.002 0.000 0.992 7212 D CA 1.805 55.833 54.000 0.046 0.000 0.833 7212 D CB -0.189 40.672 40.800 0.101 0.000 0.954 7212 D HN 0.197 nan 8.370 nan 0.000 0.455 7213 F N -0.513 119.472 119.950 0.059 0.000 2.583 7213 F HA 0.160 4.687 4.527 0.000 0.000 0.297 7213 F C 1.880 177.710 175.800 0.049 0.000 1.131 7213 F CA 0.592 58.613 58.000 0.035 0.000 1.467 7213 F CB -0.970 38.030 39.000 0.000 0.000 1.097 7213 F HN -0.020 nan 8.300 nan 0.000 0.586 7214 A N 2.061 124.660 122.820 -0.368 0.000 2.067 7214 A HA -0.155 4.165 4.320 0.000 0.000 0.219 7214 A C 2.409 179.981 177.584 -0.020 0.000 1.158 7214 A CA 1.432 53.364 52.037 -0.176 0.000 0.661 7214 A CB -0.715 18.165 19.000 -0.199 0.000 0.801 7214 A HN 0.646 nan 8.150 nan 0.000 0.452 7215 K N -0.331 120.063 120.400 -0.010 0.000 2.097 7215 K HA -0.154 4.166 4.320 0.000 0.000 0.206 7215 K C 0.297 176.917 176.600 0.034 0.000 1.049 7215 K CA 1.587 57.879 56.287 0.009 0.000 0.933 7215 K CB -0.388 32.118 32.500 0.011 0.000 0.717 7215 K HN 0.248 nan 8.250 nan 0.000 0.442 7216 D N 0.834 121.274 120.400 0.066 0.000 2.336 7216 D HA 0.078 4.718 4.640 0.000 0.000 0.229 7216 D C 0.103 176.448 176.300 0.075 0.000 1.061 7216 D CA 0.413 54.455 54.000 0.070 0.000 0.875 7216 D CB 0.205 41.059 40.800 0.090 0.000 0.904 7216 D HN 0.243 nan 8.370 nan 0.000 0.525 7217 I N 2.535 123.152 120.570 0.079 0.000 2.328 7217 I HA 0.158 4.328 4.170 0.000 0.000 0.287 7217 I C 0.171 176.316 176.117 0.048 0.000 1.012 7217 I CA -0.383 60.965 61.300 0.080 0.000 1.195 7217 I CB 1.028 39.097 38.000 0.114 0.000 1.350 7217 I HN -0.259 nan 8.210 nan 0.000 0.464 7218 K N 4.656 125.075 120.400 0.031 0.000 2.422 7218 K HA 0.774 5.094 4.320 0.000 0.000 0.251 7218 K C 0.152 176.745 176.600 -0.011 0.000 0.933 7218 K CA -0.620 55.673 56.287 0.009 0.000 0.798 7218 K CB 2.722 35.219 32.500 -0.006 0.000 1.238 7218 K HN 0.680 nan 8.250 nan 0.000 0.428 7219 G N 1.912 110.696 108.800 -0.026 0.000 2.562 7219 G HA2 -0.337 3.623 3.960 0.000 0.000 0.250 7219 G HA3 -0.337 3.623 3.960 0.000 0.000 0.250 7219 G C -0.421 174.475 174.900 -0.006 0.000 1.269 7219 G CA 0.497 45.521 45.100 -0.126 0.000 0.919 7219 G HN 1.058 nan 8.290 nan 0.000 0.574 7220 Y N -2.088 118.219 120.300 0.012 0.000 2.898 7220 Y HA 0.602 5.152 4.550 0.000 0.000 0.249 7220 Y C 1.045 176.951 175.900 0.009 0.000 1.108 7220 Y CA 0.445 58.552 58.100 0.012 0.000 1.184 7220 Y CB -0.201 38.265 38.460 0.011 0.000 1.245 7220 Y HN 2.022 nan 8.280 nan 0.000 0.611 7221 G N 0.653 109.440 108.800 -0.020 0.000 2.911 7221 G HA2 -0.151 3.809 3.960 0.000 0.000 0.103 7221 G HA3 -0.151 3.809 3.960 0.000 0.000 0.103 7221 G C 1.028 175.889 174.900 -0.065 0.000 2.154 7221 G CA 0.358 45.461 45.100 0.005 0.000 1.076 7221 G HN 0.404 nan 8.290 nan 0.000 0.296 7222 T N -0.011 114.476 114.554 -0.112 0.000 2.812 7222 T HA 0.107 4.457 4.350 0.000 0.000 0.264 7222 T C 1.352 175.977 174.700 -0.125 0.000 1.042 7222 T CA 1.728 63.768 62.100 -0.100 0.000 1.140 7222 T CB -0.300 68.513 68.868 -0.092 0.000 0.870 7222 T HN 0.609 nan 8.240 nan 0.000 0.445 7223 Q N 1.301 120.976 119.800 -0.208 0.000 2.369 7223 Q HA 0.053 4.393 4.340 0.000 0.000 0.295 7223 Q C 0.752 176.692 176.000 -0.099 0.000 1.075 7223 Q CA 0.607 56.307 55.803 -0.171 0.000 0.941 7223 Q CB 0.522 29.112 28.738 -0.246 0.000 1.260 7223 Q HN 0.421 nan 8.270 nan 0.000 0.417 7224 K N 2.945 123.303 120.400 -0.070 0.000 2.424 7224 K HA 0.249 4.569 4.320 0.000 0.000 0.198 7224 K C 0.242 176.822 176.600 -0.033 0.000 1.190 7224 K CA -0.034 56.227 56.287 -0.044 0.000 0.935 7224 K CB 0.503 32.983 32.500 -0.033 0.000 1.087 7224 K HN 0.561 nan 8.250 nan 0.000 0.524 7225 I N 0.000 120.548 120.570 -0.036 0.000 2.984 7225 I HA 0.000 4.170 4.170 0.000 0.000 0.288 7225 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 7225 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 7225 I HN 0.000 nan 8.210 nan 0.000 0.494