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 1moe_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT MScRAGESVD IFGVGFLHWY QQKPGQPPKL DATA SEQUENCE LIYRASNLES GIPVRFSGTG SRTDFTLIID PVEADDVATY YcQQTNEDPY DATA SEQUENCE TFGGGTKLEI KGGGSGGGGE VQLQQSGAEL VEPGASVKLS cTASGFNIKD DATA SEQUENCE TYMHWVKQRP EQGLEWIGRI DPANGNSKYV PKFQGKATIT ADTSSNTAYL DATA SEQUENCE QLTSLTSEDT AVYYcAPFGY YVSDYAMAYW GQGTSVTVSS 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 2 I N 1.209 121.773 120.570 -0.009 0.000 2.328 2 I HA 0.303 4.472 4.170 -0.000 0.000 0.287 2 I C -0.131 175.983 176.117 -0.006 0.000 1.012 2 I CA -1.002 60.293 61.300 -0.009 0.000 1.195 2 I CB 1.724 39.713 38.000 -0.019 0.000 1.350 2 I HN 0.126 nan 8.210 nan 0.000 0.464 3 V N 7.339 127.256 119.914 0.004 0.000 2.432 3 V HA 0.268 4.388 4.120 -0.000 0.000 0.275 3 V C 0.023 176.125 176.094 0.012 0.000 1.043 3 V CA -0.507 61.800 62.300 0.012 0.000 0.925 3 V CB 1.303 33.137 31.823 0.019 0.000 0.985 3 V HN 0.356 nan 8.190 nan 0.000 0.466 4 L N 4.752 125.981 121.223 0.010 0.000 2.296 4 L HA 0.597 4.937 4.340 -0.000 0.000 0.286 4 L C 0.357 177.246 176.870 0.031 0.000 1.023 4 L CA 0.304 55.146 54.840 0.003 0.000 0.812 4 L CB 1.723 43.755 42.059 -0.044 0.000 1.223 4 L HN 0.670 nan 8.230 nan 0.000 0.421 5 T N 3.188 117.766 114.554 0.041 0.000 2.809 5 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 5 T C -0.349 174.392 174.700 0.067 0.000 0.992 5 T CA -0.696 61.437 62.100 0.054 0.000 0.957 5 T CB 1.346 70.244 68.868 0.051 0.000 0.942 5 T HN 0.448 nan 8.240 nan 0.000 0.439 6 Q N 1.553 121.397 119.800 0.073 0.000 2.257 6 Q HA 0.796 5.135 4.340 -0.000 0.000 0.262 6 Q C -0.586 175.468 176.000 0.090 0.000 0.997 6 Q CA -1.064 54.799 55.803 0.100 0.000 0.873 6 Q CB 1.931 30.734 28.738 0.108 0.000 1.312 6 Q HN 0.767 nan 8.270 nan 0.000 0.450 7 S N -0.118 115.645 115.700 0.105 0.000 2.535 7 S HA 0.586 5.056 4.470 -0.000 0.000 0.272 7 S C -2.863 171.782 174.600 0.075 0.000 1.149 7 S CA -1.293 56.953 58.200 0.076 0.000 0.888 7 S CB 1.833 65.070 63.200 0.062 0.000 1.110 7 S HN 0.385 nan 8.310 nan 0.000 0.463 8 P HA 0.393 nan 4.420 nan 0.000 0.275 8 P C 0.675 178.002 177.300 0.044 0.000 1.266 8 P CA -0.404 62.721 63.100 0.042 0.000 0.793 8 P CB 0.726 32.443 31.700 0.029 0.000 1.074 9 A N 0.691 123.532 122.820 0.035 0.000 1.874 9 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 9 A C 1.166 178.767 177.584 0.028 0.000 1.189 9 A CA 1.237 53.291 52.037 0.029 0.000 0.615 9 A CB -0.728 18.288 19.000 0.027 0.000 0.830 9 A HN 0.560 nan 8.150 nan 0.000 0.443 10 S N -0.296 115.422 115.700 0.029 0.000 2.482 10 S HA 0.644 5.114 4.470 -0.000 0.000 0.303 10 S C -1.127 173.491 174.600 0.030 0.000 1.091 10 S CA -0.410 57.808 58.200 0.031 0.000 1.057 10 S CB 1.595 64.811 63.200 0.026 0.000 1.031 10 S HN 0.408 nan 8.310 nan 0.000 0.485 11 L N 2.878 124.122 121.223 0.035 0.000 2.464 11 L HA 0.845 5.184 4.340 -0.000 0.000 0.266 11 L C -1.493 175.392 176.870 0.025 0.000 0.965 11 L CA -0.446 54.408 54.840 0.024 0.000 0.833 11 L CB 1.435 43.506 42.059 0.020 0.000 1.296 11 L HN 0.782 nan 8.230 nan 0.000 0.405 12 A N 5.382 128.209 122.820 0.012 0.000 2.343 12 A HA 0.775 5.095 4.320 -0.000 0.000 0.308 12 A C -1.028 176.552 177.584 -0.007 0.000 1.092 12 A CA -0.404 51.639 52.037 0.010 0.000 0.751 12 A CB 1.639 20.647 19.000 0.013 0.000 1.203 12 A HN 0.859 nan 8.150 nan 0.000 0.452 13 V N 0.077 119.982 119.914 -0.015 0.000 2.876 13 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 13 V C 0.130 176.198 176.094 -0.043 0.000 1.085 13 V CA -0.727 61.550 62.300 -0.039 0.000 0.945 13 V CB 1.388 33.171 31.823 -0.066 0.000 1.017 13 V HN 0.755 nan 8.190 nan 0.000 0.428 14 S N 2.800 118.467 115.700 -0.055 0.000 2.579 14 S HA 0.475 4.945 4.470 -0.000 0.000 0.275 14 S C -0.074 174.451 174.600 -0.125 0.000 1.345 14 S CA -0.271 57.894 58.200 -0.058 0.000 1.031 14 S CB 0.871 64.044 63.200 -0.044 0.000 0.892 14 S HN 0.826 nan 8.310 nan 0.000 0.529 15 L N 2.443 123.593 121.223 -0.122 0.000 2.485 15 L HA 0.414 4.753 4.340 -0.000 0.000 0.275 15 L C 1.377 177.887 176.870 -0.600 0.000 1.207 15 L CA 1.665 56.376 54.840 -0.215 0.000 0.855 15 L CB -0.390 41.630 42.059 -0.065 0.000 1.114 15 L HN 0.949 nan 8.230 nan 0.000 0.485 16 G N 1.728 110.132 108.800 -0.660 0.000 2.168 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 16 G C 0.350 174.874 174.900 -0.627 0.000 0.977 16 G CA 0.381 44.877 45.100 -1.006 0.000 0.659 16 G HN 0.613 nan 8.290 nan 0.000 0.533 17 Q N -0.646 118.911 119.800 -0.405 0.000 2.194 17 Q HA 0.534 4.874 4.340 -0.000 0.000 0.245 17 Q C 0.461 176.339 176.000 -0.202 0.000 0.993 17 Q CA -0.898 54.757 55.803 -0.248 0.000 0.930 17 Q CB 0.793 29.424 28.738 -0.178 0.000 1.238 17 Q HN 0.405 nan 8.270 nan 0.000 0.486 18 R N 0.086 120.493 120.500 -0.156 0.000 2.308 18 R HA 0.590 4.930 4.340 -0.000 0.000 0.305 18 R C -1.118 175.098 176.300 -0.139 0.000 1.053 18 R CA -0.022 55.987 56.100 -0.151 0.000 0.957 18 R CB 0.621 30.848 30.300 -0.122 0.000 1.022 18 R HN 0.652 nan 8.270 nan 0.000 0.461 19 A N 2.722 125.444 122.820 -0.164 0.000 2.340 19 A HA 0.618 4.937 4.320 -0.000 0.000 0.331 19 A C -0.989 176.498 177.584 -0.161 0.000 1.140 19 A CA -0.502 51.442 52.037 -0.154 0.000 0.801 19 A CB 1.919 20.809 19.000 -0.182 0.000 1.234 19 A HN 0.672 nan 8.150 nan 0.000 0.469 20 T N 3.123 117.599 114.554 -0.129 0.000 3.170 20 T HA 0.539 4.889 4.350 -0.000 0.000 0.315 20 T C -0.512 174.140 174.700 -0.079 0.000 0.967 20 T CA -0.306 61.724 62.100 -0.118 0.000 1.024 20 T CB 0.642 69.460 68.868 -0.083 0.000 1.018 20 T HN 0.781 nan 8.240 nan 0.000 0.449 21 M N 1.267 120.812 119.600 -0.091 0.000 2.530 21 M HA 0.863 5.343 4.480 -0.000 0.000 0.307 21 M C -0.456 175.914 176.300 0.117 0.000 1.161 21 M CA -0.877 54.435 55.300 0.021 0.000 0.903 21 M CB 2.288 34.923 32.600 0.058 0.000 1.711 21 M HN 0.484 nan 8.290 nan 0.000 0.451 22 S N 0.972 116.799 115.700 0.211 0.000 2.689 22 S HA 0.821 5.291 4.470 -0.000 0.000 0.306 22 S C -0.987 173.834 174.600 0.368 0.000 1.104 22 S CA -0.771 57.608 58.200 0.299 0.000 0.973 22 S CB 2.040 65.341 63.200 0.169 0.000 1.121 22 S HN 1.022 nan 8.310 nan 0.000 0.523 23 c N 1.607 120.426 118.600 0.365 0.000 2.505 23 c HA 0.741 5.311 4.570 -0.000 0.000 0.342 23 c C -0.594 173.625 174.090 0.214 0.000 1.121 23 c CA -0.406 56.046 56.329 0.204 0.000 1.306 23 c CB 0.323 42.824 42.510 -0.015 0.000 1.897 23 c HN 1.104 nan 8.230 nan 0.000 0.446 24 R N 4.651 125.235 120.500 0.139 0.000 2.343 24 R HA 0.739 5.079 4.340 -0.000 0.000 0.320 24 R C -0.296 176.061 176.300 0.096 0.000 0.956 24 R CA -0.065 56.114 56.100 0.131 0.000 0.836 24 R CB 1.299 31.653 30.300 0.090 0.000 1.151 24 R HN 0.914 nan 8.270 nan 0.000 0.450 25 A N 2.872 125.764 122.820 0.119 0.000 2.306 25 A HA 0.449 4.769 4.320 -0.000 0.000 0.314 25 A C 1.080 178.700 177.584 0.059 0.000 1.164 25 A CA -0.217 51.862 52.037 0.071 0.000 0.822 25 A CB 1.277 20.323 19.000 0.077 0.000 1.130 25 A HN 0.991 nan 8.150 nan 0.000 0.496 26 G N 1.071 109.892 108.800 0.035 0.000 2.459 26 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 26 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 26 G C 0.593 175.509 174.900 0.028 0.000 1.183 26 G CA 1.142 46.259 45.100 0.028 0.000 0.776 26 G HN 0.810 nan 8.290 nan 0.000 0.552 27 E N -0.825 119.390 120.200 0.025 0.000 2.601 27 E HA 0.481 4.831 4.350 -0.000 0.000 0.250 27 E C -0.723 175.902 176.600 0.042 0.000 1.099 27 E CA -0.700 55.714 56.400 0.023 0.000 0.968 27 E CB 1.211 30.916 29.700 0.007 0.000 1.290 27 E HN 0.064 nan 8.360 nan 0.000 0.505 28 S N 0.313 116.035 115.700 0.036 0.000 2.475 28 S HA 0.134 4.604 4.470 -0.000 0.000 0.281 28 S C 0.422 175.056 174.600 0.057 0.000 1.198 28 S CA -0.696 57.542 58.200 0.063 0.000 1.063 28 S CB 0.586 63.810 63.200 0.041 0.000 0.972 28 S HN 0.422 nan 8.310 nan 0.000 0.486 29 V N 1.873 121.850 119.914 0.105 0.000 3.444 29 V HA 0.358 4.477 4.120 -0.000 0.000 0.308 29 V C 0.270 176.444 176.094 0.134 0.000 1.371 29 V CA -0.258 62.077 62.300 0.058 0.000 1.141 29 V CB -0.779 31.024 31.823 -0.033 0.000 1.037 29 V HN 0.773 nan 8.190 nan 0.000 0.433 30 D N 0.946 121.441 120.400 0.158 0.000 2.304 30 D HA 0.399 5.038 4.640 -0.000 0.000 0.250 30 D C -0.488 175.865 176.300 0.088 0.000 1.107 30 D CA -0.252 53.850 54.000 0.170 0.000 0.885 30 D CB 0.952 41.841 40.800 0.148 0.000 1.192 30 D HN 0.120 nan 8.370 nan 0.000 0.436 31 I N 5.620 126.271 120.570 0.134 0.000 2.503 31 I HA 0.205 4.374 4.170 -0.000 0.000 0.282 31 I C -0.296 175.852 176.117 0.052 0.000 1.059 31 I CA -0.579 60.693 61.300 -0.046 0.000 1.081 31 I CB 0.298 38.317 38.000 0.032 0.000 1.210 31 I HN 0.761 nan 8.210 nan 0.000 0.450 32 F N 5.233 125.252 119.950 0.114 0.000 3.093 32 F HA -0.296 4.231 4.527 -0.000 0.000 0.287 32 F C 1.453 177.293 175.800 0.067 0.000 0.882 32 F CA 0.609 58.658 58.000 0.082 0.000 1.063 32 F CB -1.326 37.725 39.000 0.086 0.000 1.097 32 F HN 0.756 nan 8.300 nan 0.000 0.604 33 G N -1.553 107.370 108.800 0.206 0.000 2.475 33 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.209 33 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.209 33 G C -0.028 174.933 174.900 0.101 0.000 1.127 33 G CA -0.349 44.829 45.100 0.130 0.000 0.681 33 G HN 0.526 nan 8.290 nan 0.000 0.517 34 V N 2.840 122.814 119.914 0.100 0.000 2.479 34 V HA 0.515 4.634 4.120 -0.000 0.000 0.281 34 V C 1.289 177.397 176.094 0.022 0.000 1.031 34 V CA 0.392 62.692 62.300 0.001 0.000 1.038 34 V CB 0.941 32.695 31.823 -0.115 0.000 0.981 34 V HN 0.973 nan 8.190 nan 0.000 0.478 35 G N 3.770 112.596 108.800 0.043 0.000 2.333 35 G HA2 0.449 4.408 3.960 -0.000 0.000 0.290 35 G HA3 0.449 4.408 3.960 -0.000 0.000 0.290 35 G C -0.452 174.364 174.900 -0.141 0.000 1.150 35 G CA -0.424 44.757 45.100 0.136 0.000 0.895 35 G HN 0.604 nan 8.290 nan 0.000 0.444 36 F N 2.658 122.513 119.950 -0.158 0.000 2.669 36 F HA 0.327 4.854 4.527 -0.000 0.000 0.353 36 F C 0.319 175.743 175.800 -0.628 0.000 1.192 36 F CA -0.238 57.594 58.000 -0.279 0.000 1.317 36 F CB 0.255 39.149 39.000 -0.177 0.000 1.652 36 F HN 0.187 nan 8.300 nan 0.000 0.608 37 L N 1.043 121.833 121.223 -0.723 0.000 2.408 37 L HA 0.526 4.865 4.340 -0.000 0.000 0.268 37 L C -1.005 175.361 176.870 -0.840 0.000 0.986 37 L CA -0.480 53.801 54.840 -0.932 0.000 0.820 37 L CB 1.368 42.679 42.059 -1.248 0.000 1.303 37 L HN 0.240 nan 8.230 nan 0.000 0.411 38 H N 1.691 120.566 119.070 -0.325 0.000 2.731 38 H HA 0.568 5.123 4.556 -0.000 0.000 0.368 38 H C -1.698 173.445 175.328 -0.309 0.000 1.168 38 H CA -0.489 55.440 56.048 -0.198 0.000 1.181 38 H CB 1.451 31.169 29.762 -0.072 0.000 1.743 38 H HN 0.516 nan 8.280 nan 0.000 0.547 39 W N 1.397 122.704 121.300 0.011 0.000 2.656 39 W HA 0.424 5.083 4.660 -0.000 0.000 0.327 39 W C -1.332 175.132 176.519 -0.091 0.000 1.041 39 W CA -0.558 56.832 57.345 0.075 0.000 1.229 39 W CB 0.945 30.447 29.460 0.070 0.000 1.397 39 W HN 0.437 nan 8.180 nan 0.000 0.479 40 Y N 1.554 122.085 120.300 0.385 0.000 2.409 40 Y HA 0.366 4.916 4.550 -0.000 0.000 0.343 40 Y C 0.086 176.133 175.900 0.246 0.000 0.973 40 Y CA -1.366 56.895 58.100 0.269 0.000 1.064 40 Y CB 2.007 40.608 38.460 0.235 0.000 1.207 40 Y HN 0.320 nan 8.280 nan 0.000 0.452 41 Q N 2.931 122.845 119.800 0.190 0.000 2.282 41 Q HA 0.402 4.742 4.340 -0.000 0.000 0.260 41 Q C -1.401 174.578 176.000 -0.034 0.000 0.964 41 Q CA -0.869 54.853 55.803 -0.135 0.000 0.880 41 Q CB 1.660 30.295 28.738 -0.172 0.000 1.286 41 Q HN 0.803 nan 8.270 nan 0.000 0.445 42 Q N 3.657 123.405 119.800 -0.088 0.000 2.303 42 Q HA 0.291 4.631 4.340 -0.000 0.000 0.267 42 Q C -1.237 174.753 176.000 -0.016 0.000 1.011 42 Q CA -0.823 54.988 55.803 0.014 0.000 0.740 42 Q CB 1.134 29.945 28.738 0.122 0.000 1.250 42 Q HN 0.413 nan 8.270 nan 0.000 0.458 43 K N 3.734 124.132 120.400 -0.004 0.000 2.295 43 K HA 0.307 4.627 4.320 -0.000 0.000 0.270 43 K C -2.461 174.152 176.600 0.021 0.000 1.011 43 K CA -1.908 54.386 56.287 0.012 0.000 0.953 43 K CB 0.346 32.863 32.500 0.028 0.000 0.956 43 K HN 0.519 nan 8.250 nan 0.000 0.477 44 P HA -0.101 nan 4.420 nan 0.000 0.259 44 P C 0.220 177.532 177.300 0.021 0.000 1.163 44 P CA 0.956 64.072 63.100 0.027 0.000 0.760 44 P CB 0.170 31.889 31.700 0.031 0.000 0.762 45 G N 1.724 110.532 108.800 0.014 0.000 2.366 45 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.299 45 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.299 45 G C -0.147 174.755 174.900 0.003 0.000 1.020 45 G CA 0.179 45.282 45.100 0.005 0.000 1.026 45 G HN 0.647 nan 8.290 nan 0.000 0.512 46 Q N -0.775 119.024 119.800 -0.001 0.000 2.511 46 Q HA 0.634 4.974 4.340 -0.000 0.000 0.289 46 Q C -2.501 173.489 176.000 -0.016 0.000 1.021 46 Q CA -1.816 53.986 55.803 -0.002 0.000 0.785 46 Q CB 2.835 31.580 28.738 0.011 0.000 1.472 46 Q HN 0.184 nan 8.270 nan 0.000 0.411 47 P HA 0.253 nan 4.420 nan 0.000 0.274 47 P C -2.648 174.645 177.300 -0.011 0.000 1.246 47 P CA -1.316 61.766 63.100 -0.031 0.000 0.795 47 P CB 0.021 31.709 31.700 -0.020 0.000 1.006 48 P HA 0.204 nan 4.420 nan 0.000 0.276 48 P C -0.291 177.104 177.300 0.158 0.000 1.230 48 P CA 0.170 63.300 63.100 0.051 0.000 0.776 48 P CB 0.405 32.072 31.700 -0.055 0.000 0.888 49 K N 4.043 124.545 120.400 0.171 0.000 2.307 49 K HA 0.305 4.625 4.320 -0.000 0.000 0.263 49 K C -0.707 175.951 176.600 0.098 0.000 0.973 49 K CA -0.933 55.427 56.287 0.122 0.000 0.846 49 K CB 0.634 33.159 32.500 0.041 0.000 1.100 49 K HN 0.280 nan 8.250 nan 0.000 0.438 50 L N 5.694 126.930 121.223 0.022 0.000 2.499 50 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 50 L C 0.142 176.901 176.870 -0.184 0.000 1.195 50 L CA 0.733 55.411 54.840 -0.270 0.000 0.882 50 L CB 0.378 42.278 42.059 -0.265 0.000 1.133 50 L HN 0.880 nan 8.230 nan 0.000 0.483 51 L N 5.151 126.251 121.223 -0.205 0.000 2.526 51 L HA 0.375 4.715 4.340 -0.000 0.000 0.210 51 L C 0.113 176.927 176.870 -0.093 0.000 1.048 51 L CA 0.071 54.798 54.840 -0.187 0.000 0.852 51 L CB 0.279 42.159 42.059 -0.298 0.000 1.128 51 L HN 0.460 nan 8.230 nan 0.000 0.482 52 I N -0.146 120.412 120.570 -0.020 0.000 2.571 52 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 52 I C -1.458 174.733 176.117 0.124 0.000 1.115 52 I CA -0.826 60.505 61.300 0.052 0.000 1.045 52 I CB 2.356 40.410 38.000 0.090 0.000 1.238 52 I HN -0.049 nan 8.210 nan 0.000 0.424 53 Y N 3.608 123.912 120.300 0.006 0.000 2.409 53 Y HA 0.704 5.253 4.550 -0.000 0.000 0.339 53 Y C 0.489 176.473 175.900 0.139 0.000 1.033 53 Y CA -1.669 56.476 58.100 0.075 0.000 1.094 53 Y CB 1.102 39.461 38.460 -0.169 0.000 1.210 53 Y HN 0.587 nan 8.280 nan 0.000 0.456 54 R N 2.469 123.154 120.500 0.308 0.000 3.423 54 R HA -0.183 4.157 4.340 -0.000 0.000 0.271 54 R C 0.776 177.011 176.300 -0.108 0.000 1.093 54 R CA 0.624 56.673 56.100 -0.085 0.000 0.730 54 R CB -1.753 28.440 30.300 -0.180 0.000 1.190 54 R HN 1.666 nan 8.270 nan 0.000 0.437 55 A N -2.031 120.778 122.820 -0.019 0.000 2.624 55 A HA -0.380 3.939 4.320 -0.000 0.000 0.235 55 A C 1.368 179.037 177.584 0.141 0.000 0.588 55 A CA 2.341 54.472 52.037 0.157 0.000 1.172 55 A CB -1.935 17.227 19.000 0.269 0.000 1.370 55 A HN 1.208 nan 8.150 nan 0.000 0.695 56 S N -1.242 114.447 115.700 -0.019 0.000 2.744 56 S HA 0.286 4.756 4.470 -0.000 0.000 0.265 56 S C -0.054 174.447 174.600 -0.165 0.000 1.065 56 S CA 0.503 58.668 58.200 -0.059 0.000 1.191 56 S CB -0.335 62.841 63.200 -0.039 0.000 1.150 56 S HN 0.676 nan 8.310 nan 0.000 0.646 57 N N 2.771 121.255 118.700 -0.360 0.000 2.401 57 N HA 0.428 5.167 4.740 -0.000 0.000 0.255 57 N C -0.845 174.416 175.510 -0.415 0.000 1.110 57 N CA -0.236 52.495 53.050 -0.532 0.000 0.949 57 N CB 0.659 38.481 38.487 -1.108 0.000 1.110 57 N HN 0.342 nan 8.380 nan 0.000 0.490 58 L N 1.343 122.477 121.223 -0.150 0.000 2.455 58 L HA 0.070 4.409 4.340 -0.000 0.000 0.272 58 L C 1.033 177.954 176.870 0.085 0.000 1.174 58 L CA -0.128 54.694 54.840 -0.029 0.000 0.869 58 L CB 0.365 42.420 42.059 -0.006 0.000 1.130 58 L HN 0.531 nan 8.230 nan 0.000 0.474 59 E N 2.345 122.609 120.200 0.108 0.000 2.390 59 E HA 0.085 4.435 4.350 -0.000 0.000 0.261 59 E C -0.425 176.203 176.600 0.046 0.000 1.076 59 E CA -0.196 56.278 56.400 0.124 0.000 0.905 59 E CB 0.951 30.674 29.700 0.038 0.000 0.984 59 E HN 0.472 nan 8.360 nan 0.000 0.427 60 S N 2.210 117.928 115.700 0.030 0.000 2.563 60 S HA 0.326 4.796 4.470 -0.000 0.000 0.294 60 S C 1.064 175.661 174.600 -0.006 0.000 1.279 60 S CA 0.850 59.054 58.200 0.007 0.000 1.069 60 S CB 0.103 63.299 63.200 -0.006 0.000 0.828 60 S HN 0.873 nan 8.310 nan 0.000 0.497 61 G N 2.437 111.233 108.800 -0.007 0.000 2.268 61 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.240 61 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.240 61 G C 0.111 175.006 174.900 -0.007 0.000 1.010 61 G CA -0.279 44.815 45.100 -0.011 0.000 0.618 61 G HN 0.599 nan 8.290 nan 0.000 0.516 62 I N 3.896 124.463 120.570 -0.004 0.000 2.452 62 I HA 0.286 4.455 4.170 -0.000 0.000 0.287 62 I C -1.177 174.973 176.117 0.055 0.000 1.079 62 I CA -2.699 58.611 61.300 0.017 0.000 1.387 62 I CB 0.132 38.110 38.000 -0.037 0.000 1.404 62 I HN 0.075 nan 8.210 nan 0.000 0.522 63 P HA 0.063 nan 4.420 nan 0.000 0.274 63 P C 0.896 178.227 177.300 0.052 0.000 1.237 63 P CA -0.276 62.827 63.100 0.005 0.000 0.793 63 P CB 1.180 32.823 31.700 -0.095 0.000 0.977 64 V N 0.063 119.955 119.914 -0.037 0.000 3.383 64 V HA -0.141 3.978 4.120 -0.000 0.000 0.272 64 V C 1.876 177.919 176.094 -0.085 0.000 1.181 64 V CA 0.942 63.218 62.300 -0.039 0.000 1.171 64 V CB -1.673 30.114 31.823 -0.059 0.000 0.800 64 V HN 0.519 nan 8.190 nan 0.000 0.515 65 R N -0.956 119.447 120.500 -0.162 0.000 2.339 65 R HA 0.176 4.516 4.340 -0.000 0.000 0.199 65 R C -0.157 175.885 176.300 -0.430 0.000 1.018 65 R CA 0.317 56.233 56.100 -0.307 0.000 1.036 65 R CB -0.421 29.635 30.300 -0.406 0.000 0.899 65 R HN 0.502 nan 8.270 nan 0.000 0.473 66 F N 1.442 121.318 119.950 -0.123 0.000 2.361 66 F HA 0.322 4.849 4.527 -0.000 0.000 0.364 66 F C -0.064 175.641 175.800 -0.157 0.000 1.117 66 F CA -0.655 57.257 58.000 -0.147 0.000 1.071 66 F CB 1.877 40.812 39.000 -0.108 0.000 1.188 66 F HN -0.147 nan 8.300 nan 0.000 0.464 67 S N 2.001 117.675 115.700 -0.044 0.000 2.454 67 S HA 0.737 5.207 4.470 -0.000 0.000 0.306 67 S C 0.121 174.632 174.600 -0.149 0.000 1.100 67 S CA -0.868 57.279 58.200 -0.088 0.000 1.087 67 S CB 1.579 64.714 63.200 -0.108 0.000 1.019 67 S HN 0.801 nan 8.310 nan 0.000 0.480 68 G N 2.039 110.778 108.800 -0.102 0.000 2.487 68 G HA2 0.639 4.599 3.960 -0.000 0.000 0.314 68 G HA3 0.639 4.599 3.960 -0.000 0.000 0.314 68 G C -0.454 174.459 174.900 0.021 0.000 1.267 68 G CA -0.651 44.401 45.100 -0.080 0.000 0.937 68 G HN 0.719 nan 8.290 nan 0.000 0.481 69 T N -1.138 113.462 114.554 0.078 0.000 2.843 69 T HA 0.924 5.274 4.350 -0.000 0.000 0.302 69 T C -0.076 174.695 174.700 0.118 0.000 1.232 69 T CA -0.321 61.825 62.100 0.076 0.000 1.009 69 T CB 2.090 70.954 68.868 -0.008 0.000 1.254 69 T HN 2.118 nan 8.240 nan 0.000 0.504 70 G N -0.040 108.729 108.800 -0.051 0.000 2.353 70 G HA2 0.442 4.402 3.960 -0.000 0.000 0.308 70 G HA3 0.442 4.402 3.960 -0.000 0.000 0.308 70 G C -0.411 174.159 174.900 -0.550 0.000 1.418 70 G CA 0.026 44.872 45.100 -0.424 0.000 0.966 70 G HN 0.821 nan 8.290 nan 0.000 0.638 71 S N -0.839 114.427 115.700 -0.722 0.000 2.967 71 S HA 0.313 4.782 4.470 -0.000 0.000 0.167 71 S C 1.994 176.414 174.600 -0.301 0.000 0.696 71 S CA 0.535 58.501 58.200 -0.390 0.000 0.874 71 S CB 0.227 63.296 63.200 -0.219 0.000 0.718 71 S HN 0.594 nan 8.310 nan 0.000 0.634 72 R N 0.606 120.994 120.500 -0.187 0.000 2.195 72 R HA 0.183 4.523 4.340 -0.000 0.000 0.197 72 R C 1.154 177.531 176.300 0.128 0.000 0.990 72 R CA 1.291 57.405 56.100 0.022 0.000 1.048 72 R CB 0.184 30.492 30.300 0.013 0.000 0.997 72 R HN 0.611 nan 8.270 nan 0.000 0.502 73 T N -3.134 111.427 114.554 0.011 0.000 3.252 73 T HA 0.175 4.525 4.350 -0.000 0.000 0.295 73 T C -0.534 174.222 174.700 0.094 0.000 0.897 73 T CA -0.573 61.617 62.100 0.151 0.000 0.905 73 T CB 0.467 69.381 68.868 0.077 0.000 1.202 73 T HN -0.174 nan 8.240 nan 0.000 0.592 74 D N 1.316 121.586 120.400 -0.217 0.000 2.505 74 D HA 0.517 5.157 4.640 -0.000 0.000 0.250 74 D C -1.330 174.716 176.300 -0.423 0.000 1.164 74 D CA -0.216 53.688 54.000 -0.159 0.000 0.870 74 D CB 1.300 42.028 40.800 -0.122 0.000 1.160 74 D HN 0.222 nan 8.370 nan 0.000 0.549 75 F N 0.342 120.366 119.950 0.122 0.000 2.522 75 F HA 0.488 5.015 4.527 -0.000 0.000 0.324 75 F C 0.720 176.703 175.800 0.305 0.000 1.077 75 F CA -0.519 57.613 58.000 0.220 0.000 0.944 75 F CB 2.244 41.409 39.000 0.275 0.000 1.175 75 F HN -0.117 nan 8.300 nan 0.000 0.468 76 T N 3.293 118.074 114.554 0.378 0.000 2.886 76 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 76 T C -1.609 172.986 174.700 -0.175 0.000 1.012 76 T CA -0.481 61.700 62.100 0.135 0.000 0.982 76 T CB 1.735 70.611 68.868 0.013 0.000 1.018 76 T HN 0.429 nan 8.240 nan 0.000 0.451 77 L N 4.328 125.197 121.223 -0.591 0.000 2.313 77 L HA 0.733 5.073 4.340 -0.000 0.000 0.283 77 L C -1.356 175.214 176.870 -0.500 0.000 1.013 77 L CA -0.518 53.734 54.840 -0.980 0.000 0.816 77 L CB 0.625 41.543 42.059 -1.901 0.000 1.236 77 L HN 0.655 nan 8.230 nan 0.000 0.419 78 I N 5.988 126.344 120.570 -0.357 0.000 2.569 78 I HA 0.451 4.620 4.170 -0.000 0.000 0.296 78 I C -0.839 175.120 176.117 -0.264 0.000 1.028 78 I CA -0.632 60.511 61.300 -0.263 0.000 1.082 78 I CB 2.167 40.049 38.000 -0.196 0.000 1.264 78 I HN 0.520 nan 8.210 nan 0.000 0.429 79 I N 4.799 125.185 120.570 -0.306 0.000 2.439 79 I HA 0.363 4.533 4.170 -0.000 0.000 0.283 79 I C -1.193 174.716 176.117 -0.347 0.000 1.023 79 I CA -0.277 60.759 61.300 -0.440 0.000 1.100 79 I CB 1.614 39.332 38.000 -0.470 0.000 1.238 79 I HN 0.432 nan 8.210 nan 0.000 0.445 80 D N 8.866 129.064 120.400 -0.338 0.000 2.616 80 D HA 0.352 4.992 4.640 -0.000 0.000 0.238 80 D C -2.752 173.408 176.300 -0.233 0.000 1.354 80 D CA -1.122 52.729 54.000 -0.248 0.000 0.970 80 D CB 3.080 43.769 40.800 -0.186 0.000 1.369 80 D HN 0.170 nan 8.370 nan 0.000 0.585 81 P HA 0.321 nan 4.420 nan 0.000 0.280 81 P C -0.363 176.778 177.300 -0.265 0.000 1.272 81 P CA -0.580 62.380 63.100 -0.234 0.000 0.819 81 P CB 1.361 32.934 31.700 -0.213 0.000 1.122 82 V N 1.073 120.837 119.914 -0.250 0.000 2.607 82 V HA 0.202 4.322 4.120 -0.000 0.000 0.289 82 V C 0.753 176.761 176.094 -0.143 0.000 1.053 82 V CA -0.047 62.132 62.300 -0.201 0.000 0.996 82 V CB 0.607 32.334 31.823 -0.159 0.000 0.995 82 V HN 0.560 nan 8.190 nan 0.000 0.476 83 E N 2.060 122.224 120.200 -0.060 0.000 2.299 83 E HA 0.596 4.945 4.350 -0.000 0.000 0.260 83 E C 0.980 177.624 176.600 0.074 0.000 0.944 83 E CA -0.343 56.070 56.400 0.021 0.000 0.815 83 E CB 1.709 31.457 29.700 0.080 0.000 1.252 83 E HN 0.629 nan 8.360 nan 0.000 0.418 84 A N 1.498 124.380 122.820 0.103 0.000 1.927 84 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 84 A C 1.363 179.026 177.584 0.131 0.000 1.185 84 A CA 2.311 54.415 52.037 0.111 0.000 0.639 84 A CB -0.640 18.413 19.000 0.088 0.000 0.820 84 A HN 0.701 nan 8.150 nan 0.000 0.451 85 D N -1.110 119.399 120.400 0.182 0.000 2.519 85 D HA 0.119 4.758 4.640 -0.000 0.000 0.238 85 D C -0.157 176.262 176.300 0.198 0.000 1.192 85 D CA 0.234 54.347 54.000 0.189 0.000 0.835 85 D CB -0.155 40.791 40.800 0.242 0.000 0.975 85 D HN 0.279 nan 8.370 nan 0.000 0.490 86 D N -0.539 119.977 120.400 0.195 0.000 2.360 86 D HA 0.028 4.667 4.640 -0.000 0.000 0.210 86 D C 0.231 176.690 176.300 0.265 0.000 1.047 86 D CA -0.013 54.148 54.000 0.267 0.000 0.854 86 D CB 0.623 41.555 40.800 0.220 0.000 0.936 86 D HN 0.052 nan 8.370 nan 0.000 0.514 87 V N 1.293 121.312 119.914 0.174 0.000 2.458 87 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 87 V C 0.599 176.763 176.094 0.116 0.000 1.009 87 V CA 0.389 62.776 62.300 0.144 0.000 1.091 87 V CB -0.238 31.645 31.823 0.099 0.000 0.960 87 V HN 0.267 nan 8.190 nan 0.000 0.476 88 A N 4.705 127.590 122.820 0.108 0.000 2.375 88 A HA 0.699 5.019 4.320 -0.000 0.000 0.299 88 A C -0.512 177.020 177.584 -0.087 0.000 1.044 88 A CA -0.597 51.421 52.037 -0.032 0.000 0.585 88 A CB 0.984 19.888 19.000 -0.160 0.000 1.438 88 A HN 0.499 nan 8.150 nan 0.000 0.574 89 T N 1.208 115.646 114.554 -0.194 0.000 2.786 89 T HA 0.611 4.961 4.350 -0.000 0.000 0.283 89 T C -1.556 172.958 174.700 -0.311 0.000 0.992 89 T CA 0.194 62.192 62.100 -0.170 0.000 0.954 89 T CB 0.283 69.094 68.868 -0.096 0.000 0.934 89 T HN 0.364 nan 8.240 nan 0.000 0.440 90 Y N 2.645 122.937 120.300 -0.013 0.000 2.341 90 Y HA 0.507 5.057 4.550 -0.000 0.000 0.340 90 Y C -0.280 175.673 175.900 0.090 0.000 0.997 90 Y CA -1.054 57.148 58.100 0.170 0.000 1.149 90 Y CB 0.456 39.078 38.460 0.271 0.000 1.171 90 Y HN 0.559 nan 8.280 nan 0.000 0.494 91 Y N 1.658 122.186 120.300 0.379 0.000 2.446 91 Y HA 0.601 5.151 4.550 -0.000 0.000 0.338 91 Y C 0.153 176.156 175.900 0.172 0.000 1.055 91 Y CA -1.674 56.584 58.100 0.264 0.000 1.101 91 Y CB 1.319 39.917 38.460 0.231 0.000 1.221 91 Y HN 0.677 nan 8.280 nan 0.000 0.460 92 c N 1.209 119.828 118.600 0.031 0.000 2.411 92 c HA 0.818 5.388 4.570 -0.000 0.000 0.330 92 c C -0.636 173.339 174.090 -0.193 0.000 1.224 92 c CA -0.788 55.300 56.329 -0.401 0.000 1.770 92 c CB 0.976 42.905 42.510 -0.969 0.000 2.297 92 c HN 0.911 nan 8.230 nan 0.000 0.507 93 Q N 1.625 121.266 119.800 -0.266 0.000 2.397 93 Q HA 0.606 4.946 4.340 -0.000 0.000 0.275 93 Q C -1.443 174.304 176.000 -0.423 0.000 1.090 93 Q CA -0.190 55.361 55.803 -0.420 0.000 0.809 93 Q CB 2.238 30.605 28.738 -0.619 0.000 1.362 93 Q HN 0.924 nan 8.270 nan 0.000 0.431 94 Q N 0.792 120.361 119.800 -0.384 0.000 2.337 94 Q HA 0.477 4.816 4.340 -0.000 0.000 0.266 94 Q C -0.872 174.973 176.000 -0.258 0.000 1.023 94 Q CA -0.441 55.156 55.803 -0.344 0.000 0.829 94 Q CB 2.011 30.600 28.738 -0.247 0.000 1.306 94 Q HN 0.514 nan 8.270 nan 0.000 0.449 95 T N 1.776 116.188 114.554 -0.236 0.000 3.085 95 T HA 0.068 4.418 4.350 -0.000 0.000 0.264 95 T C 0.877 175.430 174.700 -0.245 0.000 1.019 95 T CA 0.272 62.167 62.100 -0.341 0.000 0.910 95 T CB -0.126 68.629 68.868 -0.188 0.000 1.059 95 T HN 0.771 nan 8.240 nan 0.000 0.542 96 N N 2.794 121.388 118.700 -0.176 0.000 2.104 96 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 96 N C 0.469 175.873 175.510 -0.178 0.000 1.024 96 N CA 1.214 54.088 53.050 -0.293 0.000 0.853 96 N CB 0.269 38.674 38.487 -0.138 0.000 1.008 96 N HN 0.709 nan 8.380 nan 0.000 0.424 97 E N -1.338 118.858 120.200 -0.006 0.000 2.390 97 E HA 0.169 4.519 4.350 -0.000 0.000 0.280 97 E C -1.792 174.892 176.600 0.141 0.000 0.992 97 E CA -1.059 55.373 56.400 0.053 0.000 0.790 97 E CB 1.123 30.806 29.700 -0.028 0.000 1.248 97 E HN 0.213 nan 8.360 nan 0.000 0.447 98 D N 1.596 121.979 120.400 -0.028 0.000 2.229 98 D HA 0.327 4.967 4.640 -0.000 0.000 0.249 98 D C -1.846 174.359 176.300 -0.157 0.000 1.027 98 D CA -1.597 52.235 54.000 -0.280 0.000 0.923 98 D CB 1.029 41.426 40.800 -0.671 0.000 1.174 98 D HN 0.312 nan 8.370 nan 0.000 0.443 99 P HA 0.016 nan 4.420 nan 0.000 0.265 99 P C -0.704 176.554 177.300 -0.071 0.000 1.193 99 P CA 0.050 63.043 63.100 -0.178 0.000 0.765 99 P CB 0.086 31.732 31.700 -0.089 0.000 0.823 100 Y N 1.244 121.506 120.300 -0.062 0.000 2.496 100 Y HA 0.154 4.704 4.550 -0.000 0.000 0.334 100 Y C 1.786 177.601 175.900 -0.141 0.000 1.080 100 Y CA -0.709 57.317 58.100 -0.123 0.000 1.355 100 Y CB 0.520 38.899 38.460 -0.135 0.000 1.193 100 Y HN 0.369 nan 8.280 nan 0.000 0.523 101 T N 0.192 114.731 114.554 -0.025 0.000 2.943 101 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 101 T C -0.741 173.828 174.700 -0.218 0.000 1.015 101 T CA -0.713 61.369 62.100 -0.031 0.000 1.042 101 T CB 1.343 70.213 68.868 0.003 0.000 1.055 101 T HN 0.306 nan 8.240 nan 0.000 0.500 102 F N -0.605 119.333 119.950 -0.019 0.000 2.613 102 F HA 0.755 5.282 4.527 -0.000 0.000 0.342 102 F C 1.048 176.860 175.800 0.020 0.000 1.066 102 F CA -0.630 57.357 58.000 -0.023 0.000 1.002 102 F CB 1.694 40.654 39.000 -0.067 0.000 1.319 102 F HN 0.998 nan 8.300 nan 0.000 0.495 103 G N -0.622 108.346 108.800 0.280 0.000 2.601 103 G HA2 0.440 4.400 3.960 -0.000 0.000 0.317 103 G HA3 0.440 4.400 3.960 -0.000 0.000 0.317 103 G C 0.758 175.820 174.900 0.269 0.000 1.246 103 G CA -0.329 44.883 45.100 0.188 0.000 1.012 103 G HN 0.867 nan 8.290 nan 0.000 0.494 104 G N -1.262 107.631 108.800 0.155 0.000 2.422 104 G HA2 0.418 4.378 3.960 -0.000 0.000 0.218 104 G HA3 0.418 4.378 3.960 -0.000 0.000 0.218 104 G C 1.064 175.978 174.900 0.024 0.000 1.140 104 G CA 1.103 46.279 45.100 0.127 0.000 0.775 104 G HN 2.087 nan 8.290 nan 0.000 0.545 105 G N -1.760 106.986 108.800 -0.090 0.000 2.777 105 G HA2 0.077 4.037 3.960 -0.000 0.000 0.686 105 G HA3 0.077 4.037 3.960 -0.000 0.000 0.686 105 G C -0.446 174.339 174.900 -0.191 0.000 1.177 105 G CA -0.287 44.550 45.100 -0.438 0.000 0.775 105 G HN 0.580 nan 8.290 nan 0.000 0.613 106 T N 3.137 117.657 114.554 -0.057 0.000 2.756 106 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 106 T C 0.577 175.326 174.700 0.082 0.000 0.985 106 T CA -0.489 61.642 62.100 0.051 0.000 0.955 106 T CB 0.950 69.893 68.868 0.126 0.000 0.930 106 T HN 0.580 nan 8.240 nan 0.000 0.451 107 K N 3.421 123.847 120.400 0.043 0.000 2.338 107 K HA 0.307 4.627 4.320 -0.000 0.000 0.290 107 K C -0.346 176.320 176.600 0.110 0.000 1.069 107 K CA -0.269 56.056 56.287 0.064 0.000 0.941 107 K CB 0.679 33.201 32.500 0.037 0.000 1.023 107 K HN 0.449 nan 8.250 nan 0.000 0.477 108 L N 4.056 125.394 121.223 0.191 0.000 2.289 108 L HA 0.264 4.603 4.340 -0.000 0.000 0.285 108 L C -0.271 176.680 176.870 0.135 0.000 1.049 108 L CA -0.193 54.755 54.840 0.180 0.000 0.804 108 L CB 0.866 43.108 42.059 0.306 0.000 1.195 108 L HN 0.755 nan 8.230 nan 0.000 0.428 109 E N 5.208 125.459 120.200 0.085 0.000 2.314 109 E HA 0.425 4.774 4.350 -0.000 0.000 0.272 109 E C -1.386 175.242 176.600 0.047 0.000 0.884 109 E CA -0.976 55.464 56.400 0.067 0.000 0.753 109 E CB 2.051 31.782 29.700 0.052 0.000 1.213 109 E HN 0.310 nan 8.360 nan 0.000 0.432 110 I N 2.876 123.473 120.570 0.045 0.000 2.474 110 I HA 0.076 4.245 4.170 -0.000 0.000 0.287 110 I C 1.263 177.395 176.117 0.023 0.000 1.048 110 I CA -0.264 61.054 61.300 0.029 0.000 1.383 110 I CB 0.808 38.831 38.000 0.037 0.000 1.412 110 I HN 0.787 nan 8.210 nan 0.000 0.531 111 K N 3.855 124.262 120.400 0.013 0.000 2.519 111 K HA -0.097 4.223 4.320 -0.000 0.000 0.196 111 K C 1.751 178.363 176.600 0.020 0.000 1.041 111 K CA 0.804 57.099 56.287 0.014 0.000 0.954 111 K CB -0.102 32.403 32.500 0.008 0.000 0.774 111 K HN 0.924 nan 8.250 nan 0.000 0.480 112 G N 1.534 110.350 108.800 0.027 0.000 2.615 112 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.213 112 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.213 112 G C 0.680 175.592 174.900 0.021 0.000 1.135 112 G CA 0.521 45.640 45.100 0.031 0.000 0.772 112 G HN 0.488 nan 8.290 nan 0.000 0.542 113 G N -1.672 107.140 108.800 0.020 0.000 2.888 113 G HA2 0.449 4.408 3.960 -0.000 0.000 0.441 113 G HA3 0.449 4.408 3.960 -0.000 0.000 0.441 113 G C 0.332 175.241 174.900 0.016 0.000 1.461 113 G CA 0.163 45.273 45.100 0.016 0.000 0.897 113 G HN 2.236 nan 8.290 nan 0.000 0.547 114 G N -1.925 106.883 108.800 0.014 0.000 3.306 114 G HA2 0.432 4.391 3.960 -0.000 0.000 0.672 114 G HA3 0.432 4.391 3.960 -0.000 0.000 0.672 114 G C 0.812 175.722 174.900 0.017 0.000 1.212 114 G CA 0.807 45.915 45.100 0.013 0.000 1.150 114 G HN 2.298 nan 8.290 nan 0.000 0.509 115 S N 0.715 116.423 115.700 0.015 0.000 2.423 115 S HA 0.303 4.773 4.470 -0.000 0.000 0.231 115 S C 1.577 176.188 174.600 0.018 0.000 1.014 115 S CA 1.516 59.726 58.200 0.017 0.000 0.965 115 S CB 0.293 63.502 63.200 0.014 0.000 0.785 115 S HN 1.876 nan 8.310 nan 0.000 0.495 116 G N -0.195 108.615 108.800 0.016 0.000 2.552 116 G HA2 0.552 4.512 3.960 -0.000 0.000 0.318 116 G HA3 0.552 4.512 3.960 -0.000 0.000 0.318 116 G C 0.203 175.114 174.900 0.020 0.000 1.240 116 G CA -0.450 44.660 45.100 0.017 0.000 1.002 116 G HN 1.173 nan 8.290 nan 0.000 0.493 117 G N -1.988 106.825 108.800 0.021 0.000 3.177 117 G HA2 0.432 4.391 3.960 -0.000 0.000 0.682 117 G HA3 0.432 4.391 3.960 -0.000 0.000 0.682 117 G C 0.279 175.199 174.900 0.033 0.000 1.002 117 G CA 0.125 45.240 45.100 0.025 0.000 0.910 117 G HN 1.669 nan 8.290 nan 0.000 0.538 118 G N 1.510 110.334 108.800 0.039 0.000 3.039 118 G HA2 0.790 4.750 3.960 -0.000 0.000 0.329 118 G HA3 0.790 4.750 3.960 -0.000 0.000 0.329 118 G C 1.109 176.045 174.900 0.060 0.000 1.361 118 G CA 1.351 46.481 45.100 0.050 0.000 1.088 118 G HN 2.416 nan 8.290 nan 0.000 0.501 119 G N 2.082 110.921 108.800 0.064 0.000 2.602 119 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.310 119 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.310 119 G C 0.517 175.455 174.900 0.064 0.000 1.183 119 G CA 0.687 45.832 45.100 0.076 0.000 0.979 119 G HN 1.614 nan 8.290 nan 0.000 0.545 120 E N -0.784 119.464 120.200 0.080 0.000 2.332 120 E HA -0.088 4.262 4.350 -0.000 0.000 0.162 120 E C 0.448 177.075 176.600 0.044 0.000 1.637 120 E CA 0.261 56.708 56.400 0.077 0.000 0.654 120 E CB -1.158 28.582 29.700 0.066 0.000 1.072 120 E HN 0.931 nan 8.360 nan 0.000 0.336 121 V N 3.012 122.923 119.914 -0.005 0.000 2.715 121 V HA 0.153 4.272 4.120 -0.000 0.000 0.299 121 V C 0.684 176.749 176.094 -0.047 0.000 1.054 121 V CA 0.954 63.194 62.300 -0.101 0.000 1.077 121 V CB 1.168 32.694 31.823 -0.495 0.000 0.972 121 V HN 0.534 nan 8.190 nan 0.000 0.484 122 Q N 4.062 123.863 119.800 0.002 0.000 2.511 122 Q HA 0.812 5.151 4.340 -0.000 0.000 0.289 122 Q C -1.985 174.047 176.000 0.053 0.000 1.021 122 Q CA -1.076 54.755 55.803 0.048 0.000 0.785 122 Q CB 2.358 31.128 28.738 0.054 0.000 1.472 122 Q HN 0.532 nan 8.270 nan 0.000 0.411 123 L N 1.101 122.369 121.223 0.076 0.000 2.386 123 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 123 L C -0.870 176.037 176.870 0.062 0.000 0.993 123 L CA -0.663 54.212 54.840 0.058 0.000 0.819 123 L CB 2.379 44.480 42.059 0.071 0.000 1.294 123 L HN 0.634 nan 8.230 nan 0.000 0.414 124 Q N 3.425 123.247 119.800 0.038 0.000 2.368 124 Q HA 0.370 4.709 4.340 -0.000 0.000 0.263 124 Q C -1.153 174.889 176.000 0.070 0.000 1.009 124 Q CA -0.688 55.147 55.803 0.053 0.000 0.818 124 Q CB 2.318 31.077 28.738 0.035 0.000 1.239 124 Q HN 0.450 nan 8.270 nan 0.000 0.464 125 Q N 1.111 120.972 119.800 0.102 0.000 2.259 125 Q HA 0.286 4.626 4.340 -0.000 0.000 0.246 125 Q C 0.226 176.298 176.000 0.121 0.000 0.920 125 Q CA -0.302 55.585 55.803 0.140 0.000 0.895 125 Q CB 1.541 30.377 28.738 0.164 0.000 1.220 125 Q HN 0.723 nan 8.270 nan 0.000 0.439 126 S N 0.335 116.116 115.700 0.136 0.000 2.606 126 S HA 0.320 4.789 4.470 -0.000 0.000 0.257 126 S C 0.631 175.282 174.600 0.086 0.000 1.327 126 S CA -0.405 57.857 58.200 0.104 0.000 0.984 126 S CB 0.337 63.601 63.200 0.107 0.000 0.941 126 S HN 0.695 nan 8.310 nan 0.000 0.576 127 G N -0.367 108.473 108.800 0.066 0.000 2.594 127 G HA2 0.486 4.446 3.960 -0.000 0.000 0.243 127 G HA3 0.486 4.446 3.960 -0.000 0.000 0.243 127 G C 0.220 175.150 174.900 0.051 0.000 1.229 127 G CA -0.416 44.717 45.100 0.055 0.000 0.843 127 G HN 1.231 nan 8.290 nan 0.000 0.578 128 A N 0.703 123.551 122.820 0.047 0.000 2.511 128 A HA 0.427 4.747 4.320 -0.000 0.000 0.242 128 A C 0.479 178.084 177.584 0.036 0.000 1.069 128 A CA 0.319 52.383 52.037 0.045 0.000 0.763 128 A CB 0.185 19.210 19.000 0.041 0.000 1.001 128 A HN 0.695 nan 8.150 nan 0.000 0.498 129 E N 0.517 120.737 120.200 0.034 0.000 2.281 129 E HA 0.662 5.012 4.350 -0.000 0.000 0.262 129 E C -1.334 175.281 176.600 0.025 0.000 0.933 129 E CA -0.687 55.727 56.400 0.022 0.000 0.809 129 E CB 1.840 31.545 29.700 0.008 0.000 1.242 129 E HN 0.559 nan 8.360 nan 0.000 0.418 130 L N 2.393 123.625 121.223 0.016 0.000 2.492 130 L HA 0.332 4.671 4.340 -0.000 0.000 0.258 130 L C -0.423 176.452 176.870 0.009 0.000 1.028 130 L CA -0.701 54.149 54.840 0.016 0.000 0.900 130 L CB 0.983 43.051 42.059 0.015 0.000 1.191 130 L HN 0.315 nan 8.230 nan 0.000 0.459 131 V N -0.974 118.946 119.914 0.011 0.000 3.234 131 V HA 0.682 4.802 4.120 -0.000 0.000 0.317 131 V C -0.225 175.873 176.094 0.007 0.000 1.147 131 V CA -0.597 61.705 62.300 0.003 0.000 1.037 131 V CB 2.240 34.060 31.823 -0.005 0.000 1.148 131 V HN 0.599 nan 8.190 nan 0.000 0.455 132 E N 0.143 120.344 120.200 0.002 0.000 2.378 132 E HA 0.512 4.862 4.350 -0.000 0.000 0.265 132 E C -2.892 173.709 176.600 0.002 0.000 0.932 132 E CA -2.395 54.007 56.400 0.004 0.000 0.795 132 E CB 2.045 31.745 29.700 0.002 0.000 1.296 132 E HN 0.558 nan 8.360 nan 0.000 0.438 133 P HA -0.016 nan 4.420 nan 0.000 0.264 133 P C 0.474 177.772 177.300 -0.004 0.000 1.183 133 P CA 1.210 64.311 63.100 0.002 0.000 0.763 133 P CB 0.351 32.052 31.700 0.003 0.000 0.807 134 G N 1.416 110.211 108.800 -0.007 0.000 2.234 134 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.235 134 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.235 134 G C 0.528 175.417 174.900 -0.018 0.000 0.997 134 G CA 0.040 45.132 45.100 -0.013 0.000 0.623 134 G HN 0.836 nan 8.290 nan 0.000 0.514 135 A N -0.074 122.735 122.820 -0.017 0.000 2.310 135 A HA 0.812 5.132 4.320 -0.000 0.000 0.260 135 A C 0.805 178.368 177.584 -0.034 0.000 1.112 135 A CA 1.106 53.128 52.037 -0.024 0.000 0.804 135 A CB 0.492 19.480 19.000 -0.019 0.000 1.081 135 A HN 2.067 nan 8.150 nan 0.000 0.499 136 S N -1.247 114.425 115.700 -0.046 0.000 2.546 136 S HA 0.611 5.080 4.470 -0.000 0.000 0.272 136 S C -0.654 173.898 174.600 -0.079 0.000 1.140 136 S CA -0.050 58.111 58.200 -0.064 0.000 0.920 136 S CB 0.799 63.960 63.200 -0.064 0.000 1.083 136 S HN 2.066 nan 8.310 nan 0.000 0.476 137 V N -0.487 119.360 119.914 -0.112 0.000 2.919 137 V HA 0.868 4.988 4.120 -0.000 0.000 0.316 137 V C -0.667 175.329 176.094 -0.163 0.000 1.077 137 V CA -0.936 61.286 62.300 -0.130 0.000 0.977 137 V CB 1.802 33.530 31.823 -0.159 0.000 1.039 137 V HN 1.139 nan 8.190 nan 0.000 0.441 138 K N 3.843 124.158 120.400 -0.141 0.000 2.675 138 K HA 0.557 4.877 4.320 -0.000 0.000 0.224 138 K C -1.087 175.460 176.600 -0.087 0.000 1.003 138 K CA -0.608 55.591 56.287 -0.147 0.000 1.034 138 K CB 0.853 33.269 32.500 -0.140 0.000 1.218 138 K HN 0.884 nan 8.250 nan 0.000 0.507 139 L N 2.089 123.216 121.223 -0.160 0.000 2.436 139 L HA 0.390 4.730 4.340 -0.000 0.000 0.265 139 L C 0.562 177.508 176.870 0.127 0.000 1.168 139 L CA -0.513 54.294 54.840 -0.056 0.000 0.815 139 L CB 1.116 43.076 42.059 -0.165 0.000 1.109 139 L HN 0.609 nan 8.230 nan 0.000 0.462 140 S N 0.301 116.154 115.700 0.255 0.000 2.715 140 S HA 0.726 5.196 4.470 -0.000 0.000 0.307 140 S C -0.716 174.060 174.600 0.293 0.000 1.119 140 S CA -0.829 57.531 58.200 0.265 0.000 0.937 140 S CB 2.078 65.405 63.200 0.212 0.000 1.150 140 S HN 0.874 nan 8.310 nan 0.000 0.521 141 c N 1.993 120.665 118.600 0.120 0.000 3.044 141 c HA 0.593 5.162 4.570 -0.000 0.000 0.382 141 c C -0.588 173.462 174.090 -0.067 0.000 1.071 141 c CA -0.138 56.218 56.329 0.045 0.000 1.296 141 c CB -0.252 42.228 42.510 -0.050 0.000 1.730 141 c HN 0.953 nan 8.230 nan 0.000 0.513 142 T N 4.644 119.163 114.554 -0.059 0.000 2.845 142 T HA 0.696 5.046 4.350 -0.000 0.000 0.288 142 T C 0.351 174.986 174.700 -0.109 0.000 0.980 142 T CA 0.086 62.125 62.100 -0.101 0.000 1.071 142 T CB 1.504 70.329 68.868 -0.070 0.000 0.941 142 T HN 1.278 nan 8.240 nan 0.000 0.487 143 A N 2.632 125.339 122.820 -0.190 0.000 2.317 143 A HA 0.774 5.093 4.320 -0.000 0.000 0.327 143 A C 0.092 177.476 177.584 -0.332 0.000 1.178 143 A CA -0.782 51.086 52.037 -0.281 0.000 0.817 143 A CB 0.789 19.471 19.000 -0.530 0.000 1.189 143 A HN 0.880 nan 8.150 nan 0.000 0.489 144 S N 0.555 116.107 115.700 -0.248 0.000 2.541 144 S HA 0.793 5.263 4.470 -0.000 0.000 0.280 144 S C 0.478 175.009 174.600 -0.115 0.000 1.112 144 S CA 0.039 58.130 58.200 -0.181 0.000 0.925 144 S CB 1.509 64.658 63.200 -0.085 0.000 1.067 144 S HN 2.558 nan 8.310 nan 0.000 0.479 145 G N 0.916 109.667 108.800 -0.081 0.000 2.307 145 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.210 145 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.210 145 G C -0.235 174.734 174.900 0.115 0.000 1.005 145 G CA 0.160 45.278 45.100 0.030 0.000 0.634 145 G HN 1.867 nan 8.290 nan 0.000 0.496 146 F N -0.144 119.772 119.950 -0.056 0.000 2.668 146 F HA 0.770 5.296 4.527 -0.000 0.000 0.309 146 F C -0.944 174.845 175.800 -0.019 0.000 1.117 146 F CA -1.530 56.453 58.000 -0.028 0.000 0.951 146 F CB 0.927 39.907 39.000 -0.033 0.000 1.323 146 F HN 0.044 nan 8.300 nan 0.000 0.451 147 N N 2.562 121.255 118.700 -0.011 0.000 2.514 147 N HA 0.208 4.947 4.740 -0.000 0.000 0.277 147 N C 0.967 176.482 175.510 0.008 0.000 1.126 147 N CA -0.253 52.741 53.050 -0.092 0.000 0.978 147 N CB 1.347 39.856 38.487 0.035 0.000 1.106 147 N HN 0.936 nan 8.380 nan 0.000 0.461 148 I N 0.707 121.192 120.570 -0.141 0.000 3.176 148 I HA -0.036 4.134 4.170 -0.000 0.000 0.275 148 I C 1.273 177.433 176.117 0.071 0.000 1.298 148 I CA 0.782 62.119 61.300 0.062 0.000 1.445 148 I CB 0.049 38.017 38.000 -0.053 0.000 1.075 148 I HN 0.332 nan 8.210 nan 0.000 0.482 149 K N 1.014 121.430 120.400 0.026 0.000 2.296 149 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 149 K C 0.733 177.318 176.600 -0.024 0.000 1.048 149 K CA 0.776 57.043 56.287 -0.033 0.000 0.966 149 K CB -0.006 32.476 32.500 -0.030 0.000 0.754 149 K HN 0.356 nan 8.250 nan 0.000 0.466 150 D N 0.812 121.290 120.400 0.130 0.000 2.323 150 D HA -0.004 4.636 4.640 -0.000 0.000 0.239 150 D C 0.356 176.792 176.300 0.226 0.000 1.129 150 D CA 0.640 54.784 54.000 0.240 0.000 0.865 150 D CB 0.560 41.598 40.800 0.397 0.000 0.913 150 D HN 0.085 nan 8.370 nan 0.000 0.517 151 T N -1.442 113.134 114.554 0.037 0.000 2.669 151 T HA 0.274 4.624 4.350 -0.000 0.000 0.302 151 T C -2.009 172.558 174.700 -0.221 0.000 1.659 151 T CA -0.590 61.527 62.100 0.029 0.000 0.979 151 T CB 0.157 69.102 68.868 0.129 0.000 1.895 151 T HN -0.190 nan 8.240 nan 0.000 0.466 152 Y N 1.128 121.407 120.300 -0.035 0.000 2.409 152 Y HA 0.717 5.267 4.550 -0.000 0.000 0.343 152 Y C 0.293 176.061 175.900 -0.221 0.000 0.973 152 Y CA -1.187 56.808 58.100 -0.174 0.000 1.064 152 Y CB 1.654 39.944 38.460 -0.282 0.000 1.207 152 Y HN 0.342 nan 8.280 nan 0.000 0.452 153 M N 4.136 123.658 119.600 -0.130 0.000 2.180 153 M HA 0.311 4.791 4.480 -0.000 0.000 0.350 153 M C -0.623 175.480 176.300 -0.329 0.000 1.125 153 M CA -0.389 54.814 55.300 -0.162 0.000 1.031 153 M CB 0.564 33.106 32.600 -0.097 0.000 1.623 153 M HN 0.688 nan 8.290 nan 0.000 0.451 154 H N 1.241 120.230 119.070 -0.135 0.000 2.573 154 H HA 0.440 4.995 4.556 -0.000 0.000 0.351 154 H C -1.308 173.835 175.328 -0.308 0.000 1.163 154 H CA -0.228 55.784 56.048 -0.059 0.000 1.205 154 H CB 1.634 31.482 29.762 0.142 0.000 1.605 154 H HN 0.668 nan 8.280 nan 0.000 0.525 155 W N 1.064 122.381 121.300 0.029 0.000 2.785 155 W HA 0.481 5.141 4.660 -0.000 0.000 0.333 155 W C -0.881 175.637 176.519 -0.002 0.000 1.062 155 W CA -0.507 56.847 57.345 0.016 0.000 1.233 155 W CB 1.747 31.175 29.460 -0.054 0.000 1.413 155 W HN 0.157 nan 8.180 nan 0.000 0.489 156 V N 2.951 123.088 119.914 0.372 0.000 2.789 156 V HA 0.459 4.579 4.120 -0.000 0.000 0.311 156 V C -0.399 175.871 176.094 0.294 0.000 1.073 156 V CA -1.499 60.997 62.300 0.327 0.000 0.921 156 V CB 1.830 33.922 31.823 0.448 0.000 1.009 156 V HN 0.444 nan 8.190 nan 0.000 0.426 157 K N 3.011 123.479 120.400 0.114 0.000 2.156 157 K HA 0.698 5.018 4.320 -0.000 0.000 0.250 157 K C -0.942 175.649 176.600 -0.016 0.000 0.955 157 K CA -0.591 55.599 56.287 -0.162 0.000 0.855 157 K CB 1.731 34.115 32.500 -0.193 0.000 1.101 157 K HN 0.761 nan 8.250 nan 0.000 0.434 158 Q N 3.540 123.265 119.800 -0.124 0.000 2.334 158 Q HA 0.203 4.543 4.340 -0.000 0.000 0.249 158 Q C -1.424 174.556 176.000 -0.034 0.000 0.909 158 Q CA -0.601 55.212 55.803 0.017 0.000 0.823 158 Q CB 1.313 30.154 28.738 0.172 0.000 1.353 158 Q HN 0.633 nan 8.270 nan 0.000 0.433 159 R N 3.227 123.727 120.500 -0.001 0.000 2.490 159 R HA 0.310 4.650 4.340 -0.000 0.000 0.278 159 R C -2.302 174.010 176.300 0.019 0.000 1.069 159 R CA -1.732 54.371 56.100 0.005 0.000 1.080 159 R CB 0.332 30.648 30.300 0.026 0.000 1.030 159 R HN 0.392 nan 8.270 nan 0.000 0.491 160 P HA -0.153 nan 4.420 nan 0.000 0.242 160 P C -0.746 176.568 177.300 0.023 0.000 1.116 160 P CA 1.157 64.270 63.100 0.022 0.000 0.954 160 P CB -0.017 31.696 31.700 0.022 0.000 0.908 161 E N 0.062 120.277 120.200 0.023 0.000 3.169 161 E HA -0.185 4.165 4.350 -0.000 0.000 0.305 161 E C -0.294 176.320 176.600 0.023 0.000 0.912 161 E CA 0.386 56.798 56.400 0.020 0.000 1.029 161 E CB -1.078 28.633 29.700 0.017 0.000 1.514 161 E HN 0.606 nan 8.360 nan 0.000 0.412 162 Q N -0.671 119.146 119.800 0.029 0.000 2.451 162 Q HA 0.605 4.944 4.340 -0.000 0.000 0.281 162 Q C 0.422 176.448 176.000 0.043 0.000 1.099 162 Q CA -0.484 55.340 55.803 0.035 0.000 0.806 162 Q CB 1.723 30.485 28.738 0.041 0.000 1.419 162 Q HN 0.105 nan 8.270 nan 0.000 0.427 163 G N 0.702 109.530 108.800 0.047 0.000 2.699 163 G HA2 0.209 4.168 3.960 -0.000 0.000 0.246 163 G HA3 0.209 4.168 3.960 -0.000 0.000 0.246 163 G C -0.286 174.666 174.900 0.088 0.000 1.219 163 G CA -0.474 44.659 45.100 0.056 0.000 0.866 163 G HN 0.246 nan 8.290 nan 0.000 0.572 164 L N -0.010 121.277 121.223 0.106 0.000 2.395 164 L HA 0.419 4.758 4.340 -0.000 0.000 0.269 164 L C 0.522 177.511 176.870 0.198 0.000 1.133 164 L CA 0.055 54.998 54.840 0.172 0.000 0.812 164 L CB 1.108 43.295 42.059 0.214 0.000 1.125 164 L HN 0.745 nan 8.230 nan 0.000 0.452 165 E N 1.976 122.315 120.200 0.231 0.000 2.373 165 E HA 0.112 4.461 4.350 -0.000 0.000 0.251 165 E C -1.176 175.605 176.600 0.301 0.000 0.923 165 E CA -0.699 55.858 56.400 0.261 0.000 0.798 165 E CB 0.820 30.668 29.700 0.248 0.000 1.303 165 E HN 0.471 nan 8.360 nan 0.000 0.412 166 W N 5.815 127.205 121.300 0.150 0.000 2.293 166 W HA -0.008 4.652 4.660 -0.000 0.000 0.342 166 W C 0.022 176.611 176.519 0.117 0.000 1.274 166 W CA 0.557 57.981 57.345 0.131 0.000 1.290 166 W CB 0.459 29.985 29.460 0.111 0.000 1.176 166 W HN 0.684 nan 8.180 nan 0.000 0.570 167 I N 3.361 123.585 120.570 -0.577 0.000 3.136 167 I HA 0.378 4.548 4.170 -0.000 0.000 0.262 167 I C 1.363 176.898 176.117 -0.971 0.000 1.132 167 I CA 0.795 61.691 61.300 -0.675 0.000 1.450 167 I CB -0.133 37.516 38.000 -0.585 0.000 1.315 167 I HN 0.557 nan 8.210 nan 0.000 0.460 168 G N 0.820 108.724 108.800 -1.493 0.000 2.315 168 G HA2 0.410 4.370 3.960 -0.000 0.000 0.294 168 G HA3 0.410 4.370 3.960 -0.000 0.000 0.294 168 G C -1.549 172.946 174.900 -0.674 0.000 1.300 168 G CA -0.756 43.466 45.100 -1.465 0.000 0.843 168 G HN 0.252 nan 8.290 nan 0.000 0.527 169 R N -1.382 118.916 120.500 -0.337 0.000 2.846 169 R HA 0.889 5.228 4.340 -0.000 0.000 0.263 169 R C -1.537 174.642 176.300 -0.201 0.000 1.080 169 R CA -0.986 54.996 56.100 -0.196 0.000 0.961 169 R CB 2.118 32.293 30.300 -0.207 0.000 1.231 169 R HN 1.005 nan 8.270 nan 0.000 0.465 170 I N 1.176 121.672 120.570 -0.122 0.000 2.775 170 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 170 I C -1.882 174.205 176.117 -0.051 0.000 1.287 170 I CA -0.459 60.801 61.300 -0.066 0.000 1.029 170 I CB 2.470 40.455 38.000 -0.026 0.000 1.282 170 I HN 0.872 nan 8.210 nan 0.000 0.426 171 D N 8.712 129.072 120.400 -0.067 0.000 2.412 171 D HA 0.456 5.096 4.640 -0.000 0.000 0.224 171 D C -2.082 174.118 176.300 -0.167 0.000 1.093 171 D CA -2.280 51.586 54.000 -0.223 0.000 0.850 171 D CB 2.064 42.714 40.800 -0.250 0.000 1.046 171 D HN 0.221 nan 8.370 nan 0.000 0.507 172 P HA -0.021 nan 4.420 nan 0.000 0.222 172 P C 0.897 178.133 177.300 -0.107 0.000 1.147 172 P CA 0.771 63.812 63.100 -0.098 0.000 0.790 172 P CB 0.327 31.980 31.700 -0.077 0.000 0.780 173 A N 0.637 123.356 122.820 -0.168 0.000 1.969 173 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 173 A C 1.540 179.056 177.584 -0.113 0.000 1.169 173 A CA 2.021 53.967 52.037 -0.151 0.000 0.635 173 A CB -1.008 17.856 19.000 -0.227 0.000 0.810 173 A HN 0.372 nan 8.150 nan 0.000 0.445 174 N N -4.493 114.141 118.700 -0.110 0.000 2.116 174 N HA 0.322 5.062 4.740 -0.000 0.000 0.230 174 N C 0.769 176.252 175.510 -0.046 0.000 1.326 174 N CA 0.978 53.986 53.050 -0.071 0.000 0.867 174 N CB 0.171 38.614 38.487 -0.073 0.000 1.174 174 N HN 0.654 nan 8.380 nan 0.000 0.506 175 G N 0.148 108.920 108.800 -0.047 0.000 2.225 175 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 175 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 175 G C -0.533 174.363 174.900 -0.006 0.000 0.988 175 G CA 0.051 45.140 45.100 -0.019 0.000 0.625 175 G HN 0.425 nan 8.290 nan 0.000 0.527 176 N N 1.432 120.124 118.700 -0.013 0.000 2.454 176 N HA 0.440 5.180 4.740 -0.000 0.000 0.260 176 N C 0.454 175.966 175.510 0.002 0.000 1.218 176 N CA 1.082 54.137 53.050 0.009 0.000 0.904 176 N CB 1.318 39.815 38.487 0.016 0.000 1.065 176 N HN 0.853 nan 8.380 nan 0.000 0.462 177 S N 0.901 116.603 115.700 0.004 0.000 2.634 177 S HA 0.746 5.216 4.470 -0.000 0.000 0.296 177 S C -0.685 173.847 174.600 -0.113 0.000 1.104 177 S CA -0.940 57.198 58.200 -0.103 0.000 0.920 177 S CB 2.400 65.529 63.200 -0.118 0.000 1.111 177 S HN 0.430 nan 8.310 nan 0.000 0.493 178 K N 0.729 120.937 120.400 -0.320 0.000 2.535 178 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 178 K C -1.989 174.396 176.600 -0.359 0.000 0.942 178 K CA -0.500 55.714 56.287 -0.121 0.000 0.798 178 K CB 1.741 34.290 32.500 0.082 0.000 1.267 178 K HN 0.671 nan 8.250 nan 0.000 0.434 179 Y N -0.478 119.845 120.300 0.039 0.000 2.602 179 Y HA 0.381 4.931 4.550 -0.000 0.000 0.342 179 Y C 0.118 176.069 175.900 0.084 0.000 1.029 179 Y CA -1.343 56.727 58.100 -0.051 0.000 1.080 179 Y CB 1.177 39.633 38.460 -0.006 0.000 1.284 179 Y HN 0.136 nan 8.280 nan 0.000 0.485 180 V N 3.143 123.204 119.914 0.245 0.000 2.521 180 V HA 0.046 4.166 4.120 -0.000 0.000 0.286 180 V C -1.701 174.567 176.094 0.289 0.000 1.034 180 V CA -1.190 61.314 62.300 0.340 0.000 1.045 180 V CB 0.931 32.994 31.823 0.400 0.000 0.974 180 V HN 0.694 nan 8.190 nan 0.000 0.480 181 P HA -0.265 nan 4.420 nan 0.000 0.222 181 P C 1.512 178.854 177.300 0.070 0.000 1.155 181 P CA 1.773 64.951 63.100 0.129 0.000 0.890 181 P CB 0.030 31.790 31.700 0.101 0.000 0.790 182 K N -2.123 118.305 120.400 0.047 0.000 2.442 182 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 182 K C 0.830 177.280 176.600 -0.250 0.000 1.042 182 K CA 1.216 57.434 56.287 -0.116 0.000 0.958 182 K CB -0.593 31.796 32.500 -0.184 0.000 0.766 182 K HN 0.133 nan 8.250 nan 0.000 0.474 183 F N 2.459 122.423 119.950 0.024 0.000 2.654 183 F HA 0.168 4.694 4.527 -0.000 0.000 0.303 183 F C 1.871 177.593 175.800 -0.131 0.000 1.099 183 F CA -0.756 57.237 58.000 -0.012 0.000 1.270 183 F CB 0.459 39.486 39.000 0.046 0.000 1.024 183 F HN 0.074 nan 8.300 nan 0.000 0.548 184 Q N -0.122 119.667 119.800 -0.017 0.000 1.975 184 Q HA -0.104 4.236 4.340 -0.000 0.000 0.205 184 Q C 1.795 177.594 176.000 -0.335 0.000 0.990 184 Q CA 1.854 57.516 55.803 -0.236 0.000 0.845 184 Q CB -0.935 27.743 28.738 -0.100 0.000 0.913 184 Q HN 0.313 nan 8.270 nan 0.000 0.420 185 G N -0.013 108.680 108.800 -0.178 0.000 3.820 185 G HA2 0.115 4.074 3.960 -0.000 0.000 0.293 185 G HA3 0.115 4.074 3.960 -0.000 0.000 0.293 185 G C 0.742 175.576 174.900 -0.109 0.000 1.152 185 G CA -0.382 44.626 45.100 -0.154 0.000 0.921 185 G HN 0.027 nan 8.290 nan 0.000 0.544 186 K N 0.105 120.454 120.400 -0.084 0.000 2.362 186 K HA 0.409 4.729 4.320 -0.000 0.000 0.203 186 K C 0.703 177.303 176.600 0.001 0.000 1.198 186 K CA 0.398 56.674 56.287 -0.018 0.000 0.908 186 K CB 0.745 33.261 32.500 0.026 0.000 1.236 186 K HN 0.181 nan 8.250 nan 0.000 0.487 187 A N 0.873 123.709 122.820 0.027 0.000 2.337 187 A HA 0.541 4.861 4.320 -0.000 0.000 0.329 187 A C -0.759 176.751 177.584 -0.124 0.000 1.146 187 A CA -0.323 51.702 52.037 -0.020 0.000 0.800 187 A CB 1.310 20.334 19.000 0.040 0.000 1.220 187 A HN 0.146 nan 8.150 nan 0.000 0.472 188 T N 2.348 116.865 114.554 -0.062 0.000 3.050 188 T HA 0.554 4.904 4.350 -0.000 0.000 0.310 188 T C -0.835 173.920 174.700 0.091 0.000 0.978 188 T CA -0.318 61.793 62.100 0.018 0.000 1.013 188 T CB -0.284 68.544 68.868 -0.066 0.000 1.000 188 T HN 0.463 nan 8.240 nan 0.000 0.447 189 I N 5.176 125.901 120.570 0.258 0.000 2.396 189 I HA 0.548 4.717 4.170 -0.000 0.000 0.292 189 I C 0.888 177.070 176.117 0.108 0.000 0.999 189 I CA -0.505 60.841 61.300 0.076 0.000 1.310 189 I CB 1.796 39.805 38.000 0.015 0.000 1.404 189 I HN 0.834 nan 8.210 nan 0.000 0.496 190 T N 2.152 116.787 114.554 0.134 0.000 2.812 190 T HA 0.901 5.251 4.350 -0.000 0.000 0.294 190 T C -0.951 173.884 174.700 0.225 0.000 1.159 190 T CA -0.968 61.229 62.100 0.162 0.000 1.008 190 T CB 2.180 71.140 68.868 0.154 0.000 1.289 190 T HN 0.792 nan 8.240 nan 0.000 0.514 191 A N 0.652 123.584 122.820 0.187 0.000 2.540 191 A HA 0.639 4.958 4.320 -0.000 0.000 0.297 191 A C -1.776 175.883 177.584 0.125 0.000 1.056 191 A CA -0.696 51.416 52.037 0.126 0.000 0.700 191 A CB 1.777 20.801 19.000 0.039 0.000 1.280 191 A HN 0.810 nan 8.150 nan 0.000 0.398 192 D N 2.394 122.868 120.400 0.123 0.000 2.443 192 D HA 0.371 5.010 4.640 -0.000 0.000 0.221 192 D C 1.557 177.871 176.300 0.023 0.000 1.097 192 D CA 0.552 54.620 54.000 0.114 0.000 0.865 192 D CB 1.154 42.081 40.800 0.210 0.000 1.034 192 D HN 0.543 nan 8.370 nan 0.000 0.511 193 T N -0.150 114.408 114.554 0.008 0.000 2.929 193 T HA -0.124 4.226 4.350 -0.000 0.000 0.271 193 T C 1.838 176.526 174.700 -0.020 0.000 1.085 193 T CA 0.805 62.893 62.100 -0.020 0.000 1.125 193 T CB -0.002 68.854 68.868 -0.020 0.000 0.874 193 T HN 0.165 nan 8.240 nan 0.000 0.494 194 S N 2.317 118.017 115.700 -0.001 0.000 2.356 194 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 194 S C 2.342 176.936 174.600 -0.010 0.000 1.032 194 S CA 1.531 59.730 58.200 -0.002 0.000 1.005 194 S CB -0.433 62.774 63.200 0.012 0.000 0.867 194 S HN 0.852 nan 8.310 nan 0.000 0.449 195 S N 0.575 116.273 115.700 -0.003 0.000 2.556 195 S HA 0.210 4.680 4.470 -0.000 0.000 0.216 195 S C 0.515 175.077 174.600 -0.064 0.000 0.970 195 S CA 0.228 58.418 58.200 -0.017 0.000 0.912 195 S CB -0.402 62.810 63.200 0.020 0.000 0.790 195 S HN 0.405 nan 8.310 nan 0.000 0.504 196 N N 0.935 119.585 118.700 -0.083 0.000 2.735 196 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 196 N C -1.041 174.367 175.510 -0.170 0.000 1.083 196 N CA 1.187 54.153 53.050 -0.140 0.000 0.703 196 N CB -1.728 36.651 38.487 -0.181 0.000 1.005 196 N HN 0.569 nan 8.380 nan 0.000 0.550 197 T N -0.166 114.281 114.554 -0.177 0.000 2.888 197 T HA 0.781 5.131 4.350 -0.000 0.000 0.284 197 T C -0.060 174.401 174.700 -0.397 0.000 1.017 197 T CA -0.025 61.887 62.100 -0.313 0.000 1.022 197 T CB 1.824 70.434 68.868 -0.431 0.000 1.013 197 T HN 0.368 nan 8.240 nan 0.000 0.465 198 A N 2.647 125.261 122.820 -0.344 0.000 2.303 198 A HA 0.765 5.085 4.320 -0.000 0.000 0.320 198 A C -1.402 176.183 177.584 0.001 0.000 1.192 198 A CA -0.648 51.334 52.037 -0.092 0.000 0.821 198 A CB 0.343 19.370 19.000 0.046 0.000 1.188 198 A HN 0.829 nan 8.150 nan 0.000 0.492 199 Y N 1.061 121.533 120.300 0.287 0.000 2.468 199 Y HA 0.625 5.175 4.550 -0.000 0.000 0.342 199 Y C -0.288 175.470 175.900 -0.238 0.000 1.021 199 Y CA -1.019 57.127 58.100 0.077 0.000 1.079 199 Y CB 2.231 40.684 38.460 -0.012 0.000 1.226 199 Y HN 0.564 nan 8.280 nan 0.000 0.460 200 L N 3.248 124.166 121.223 -0.508 0.000 2.427 200 L HA 0.426 4.766 4.340 -0.000 0.000 0.264 200 L C -0.996 175.572 176.870 -0.504 0.000 0.989 200 L CA -0.497 53.815 54.840 -0.880 0.000 0.865 200 L CB 1.481 42.395 42.059 -1.908 0.000 1.209 200 L HN 0.716 nan 8.230 nan 0.000 0.430 201 Q N 4.734 124.354 119.800 -0.301 0.000 2.278 201 Q HA 0.589 4.929 4.340 -0.000 0.000 0.257 201 Q C -1.660 174.215 176.000 -0.208 0.000 0.928 201 Q CA -0.482 55.186 55.803 -0.225 0.000 0.932 201 Q CB 1.095 29.742 28.738 -0.150 0.000 1.221 201 Q HN 0.769 nan 8.270 nan 0.000 0.434 202 L N 4.178 125.274 121.223 -0.211 0.000 2.325 202 L HA 0.474 4.813 4.340 -0.000 0.000 0.281 202 L C 0.153 176.960 176.870 -0.105 0.000 1.004 202 L CA -0.768 53.980 54.840 -0.153 0.000 0.823 202 L CB 1.725 43.657 42.059 -0.212 0.000 1.236 202 L HN 0.752 nan 8.230 nan 0.000 0.415 203 T N -1.512 113.001 114.554 -0.068 0.000 2.923 203 T HA 0.327 4.677 4.350 -0.000 0.000 0.281 203 T C 0.500 175.177 174.700 -0.037 0.000 0.995 203 T CA -0.329 61.737 62.100 -0.057 0.000 0.985 203 T CB 1.462 70.296 68.868 -0.058 0.000 1.114 203 T HN 0.680 nan 8.240 nan 0.000 0.548 204 S N 0.209 115.888 115.700 -0.035 0.000 3.415 204 S HA -0.157 4.313 4.470 -0.000 0.000 0.257 204 S C 0.209 174.800 174.600 -0.015 0.000 0.773 204 S CA -0.098 58.087 58.200 -0.025 0.000 1.382 204 S CB -2.187 60.997 63.200 -0.026 0.000 1.146 204 S HN 0.702 nan 8.310 nan 0.000 0.432 205 L N 2.022 123.238 121.223 -0.011 0.000 2.482 205 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 205 L C 1.119 177.996 176.870 0.011 0.000 1.228 205 L CA 0.181 55.024 54.840 0.005 0.000 0.827 205 L CB 0.438 42.500 42.059 0.004 0.000 1.099 205 L HN 0.677 nan 8.230 nan 0.000 0.494 206 T N -1.453 113.117 114.554 0.027 0.000 2.883 206 T HA 0.128 4.478 4.350 -0.000 0.000 0.301 206 T C 0.664 175.388 174.700 0.040 0.000 1.158 206 T CA -0.305 61.810 62.100 0.025 0.000 1.007 206 T CB 1.857 70.737 68.868 0.020 0.000 1.186 206 T HN 0.696 nan 8.240 nan 0.000 0.499 207 S N 0.521 116.241 115.700 0.033 0.000 2.500 207 S HA -0.077 4.392 4.470 -0.000 0.000 0.239 207 S C 1.245 175.875 174.600 0.050 0.000 0.989 207 S CA 0.714 58.937 58.200 0.038 0.000 0.951 207 S CB -0.176 63.041 63.200 0.028 0.000 0.759 207 S HN 0.619 nan 8.310 nan 0.000 0.523 208 E N 1.427 121.657 120.200 0.050 0.000 2.482 208 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 208 E C 0.477 177.139 176.600 0.102 0.000 1.047 208 E CA 0.456 56.892 56.400 0.059 0.000 0.869 208 E CB -0.159 29.564 29.700 0.038 0.000 0.836 208 E HN 0.618 nan 8.360 nan 0.000 0.520 209 D N 0.388 120.860 120.400 0.121 0.000 2.360 209 D HA 0.001 4.641 4.640 -0.000 0.000 0.210 209 D C 0.048 176.482 176.300 0.222 0.000 1.047 209 D CA 0.221 54.343 54.000 0.204 0.000 0.854 209 D CB 0.255 41.163 40.800 0.179 0.000 0.936 209 D HN -0.068 nan 8.370 nan 0.000 0.514 210 T N 1.667 116.303 114.554 0.137 0.000 2.831 210 T HA 0.417 4.767 4.350 -0.000 0.000 0.291 210 T C 0.284 175.040 174.700 0.094 0.000 0.981 210 T CA 0.165 62.335 62.100 0.116 0.000 1.174 210 T CB 0.698 69.609 68.868 0.070 0.000 0.929 210 T HN 0.196 nan 8.240 nan 0.000 0.532 211 A N 3.096 125.973 122.820 0.094 0.000 2.452 211 A HA 0.560 4.880 4.320 -0.000 0.000 0.294 211 A C -1.331 176.191 177.584 -0.104 0.000 1.010 211 A CA -0.842 51.152 52.037 -0.072 0.000 0.613 211 A CB 0.655 19.493 19.000 -0.270 0.000 1.363 211 A HN 0.566 nan 8.150 nan 0.000 0.463 212 V N 0.876 120.650 119.914 -0.233 0.000 2.427 212 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 212 V C -1.245 174.585 176.094 -0.441 0.000 1.034 212 V CA -0.164 61.993 62.300 -0.239 0.000 0.893 212 V CB 0.941 32.594 31.823 -0.285 0.000 0.982 212 V HN 0.664 nan 8.190 nan 0.000 0.452 213 Y N 4.181 124.388 120.300 -0.155 0.000 2.335 213 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 213 Y C -0.304 175.628 175.900 0.053 0.000 0.977 213 Y CA -0.671 57.449 58.100 0.033 0.000 1.114 213 Y CB 1.193 39.740 38.460 0.146 0.000 1.182 213 Y HN 0.528 nan 8.280 nan 0.000 0.463 214 Y N 1.652 122.207 120.300 0.425 0.000 2.457 214 Y HA 0.587 5.137 4.550 -0.000 0.000 0.333 214 Y C 0.174 176.089 175.900 0.026 0.000 1.119 214 Y CA -1.209 57.072 58.100 0.302 0.000 1.143 214 Y CB 1.412 40.142 38.460 0.450 0.000 1.230 214 Y HN 0.685 nan 8.280 nan 0.000 0.469 215 c N 0.670 119.195 118.600 -0.125 0.000 2.417 215 c HA 1.002 5.572 4.570 -0.000 0.000 0.324 215 c C -0.391 173.492 174.090 -0.346 0.000 1.240 215 c CA -0.825 55.083 56.329 -0.701 0.000 1.632 215 c CB 0.118 41.948 42.510 -1.133 0.000 2.241 215 c HN 1.003 nan 8.230 nan 0.000 0.499 216 A N 4.912 127.512 122.820 -0.368 0.000 2.437 216 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 216 A C -3.088 174.442 177.584 -0.090 0.000 1.038 216 A CA -1.016 50.823 52.037 -0.329 0.000 0.708 216 A CB 1.369 19.886 19.000 -0.804 0.000 1.251 216 A HN 0.783 nan 8.150 nan 0.000 0.409 217 P HA 0.555 nan 4.420 nan 0.000 0.279 217 P C -0.774 176.646 177.300 0.199 0.000 1.239 217 P CA -0.060 63.078 63.100 0.063 0.000 0.789 217 P CB 0.680 32.288 31.700 -0.153 0.000 0.933 218 F N 1.148 121.178 119.950 0.132 0.000 2.730 218 F HA 0.434 4.961 4.527 -0.000 0.000 0.319 218 F C -0.324 175.621 175.800 0.242 0.000 1.020 218 F CA -0.105 57.934 58.000 0.066 0.000 1.136 218 F CB 0.515 39.418 39.000 -0.162 0.000 1.411 218 F HN 0.591 nan 8.300 nan 0.000 0.651 219 G N 3.648 112.727 108.800 0.465 0.000 3.617 219 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 219 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 219 G C -1.055 174.113 174.900 0.447 0.000 0.967 219 G CA 0.737 45.966 45.100 0.215 0.000 0.878 219 G HN 0.782 nan 8.290 nan 0.000 0.439 220 Y N -0.286 120.179 120.300 0.275 0.000 2.722 220 Y HA 0.546 5.096 4.550 -0.000 0.000 0.110 220 Y C 1.102 177.113 175.900 0.185 0.000 0.912 220 Y CA 0.057 58.231 58.100 0.124 0.000 1.854 220 Y CB -0.107 38.311 38.460 -0.070 0.000 1.185 220 Y HN -0.078 nan 8.280 nan 0.000 0.236 221 Y N 0.524 120.842 120.300 0.030 0.000 2.461 221 Y HA 0.265 4.815 4.550 -0.000 0.000 0.277 221 Y C 1.378 177.275 175.900 -0.005 0.000 1.182 221 Y CA 0.083 58.117 58.100 -0.111 0.000 1.276 221 Y CB -0.051 38.340 38.460 -0.115 0.000 1.087 221 Y HN 0.090 nan 8.280 nan 0.000 0.519 222 V N -2.485 117.528 119.914 0.165 0.000 2.996 222 V HA 0.170 4.290 4.120 -0.000 0.000 0.235 222 V C 0.825 176.962 176.094 0.073 0.000 1.205 222 V CA 0.862 63.168 62.300 0.010 0.000 1.225 222 V CB 0.628 32.242 31.823 -0.347 0.000 0.995 222 V HN 0.121 nan 8.190 nan 0.000 0.484 223 S N 0.938 116.686 115.700 0.081 0.000 2.593 223 S HA 0.124 4.593 4.470 -0.000 0.000 0.178 223 S C 0.402 174.967 174.600 -0.059 0.000 1.114 223 S CA -0.173 57.965 58.200 -0.103 0.000 1.199 223 S CB -0.052 63.048 63.200 -0.166 0.000 1.564 223 S HN 0.684 nan 8.310 nan 0.000 0.407 224 D N 0.873 121.361 120.400 0.145 0.000 2.363 224 D HA -0.066 4.574 4.640 -0.000 0.000 0.226 224 D C 0.980 177.348 176.300 0.113 0.000 1.020 224 D CA 0.319 54.498 54.000 0.298 0.000 0.892 224 D CB -0.466 40.504 40.800 0.283 0.000 0.900 224 D HN 0.805 nan 8.370 nan 0.000 0.531 225 Y N -1.262 118.936 120.300 -0.170 0.000 2.444 225 Y HA 0.692 5.241 4.550 -0.000 0.000 0.249 225 Y C 0.655 176.308 175.900 -0.412 0.000 1.134 225 Y CA -0.349 57.618 58.100 -0.222 0.000 1.261 225 Y CB 0.394 38.770 38.460 -0.139 0.000 1.143 225 Y HN 0.171 nan 8.280 nan 0.000 0.523 226 A N 0.641 122.811 122.820 -1.084 0.000 2.396 226 A HA 0.449 4.768 4.320 -0.000 0.000 0.291 226 A C -1.516 175.415 177.584 -1.089 0.000 1.021 226 A CA -0.859 50.573 52.037 -1.009 0.000 0.563 226 A CB -0.358 18.350 19.000 -0.487 0.000 1.507 226 A HN 0.146 nan 8.150 nan 0.000 0.646 227 M N 0.972 120.195 119.600 -0.627 0.000 2.628 227 M HA 0.454 4.934 4.480 -0.000 0.000 0.327 227 M C 0.915 177.099 176.300 -0.193 0.000 1.223 227 M CA 0.163 55.185 55.300 -0.465 0.000 1.221 227 M CB 0.840 33.166 32.600 -0.456 0.000 1.202 227 M HN 0.960 nan 8.290 nan 0.000 0.473 228 A N 1.755 124.328 122.820 -0.412 0.000 2.016 228 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 228 A C 0.291 177.715 177.584 -0.266 0.000 1.162 228 A CA 0.873 52.683 52.037 -0.378 0.000 0.662 228 A CB 0.074 18.673 19.000 -0.669 0.000 0.812 228 A HN 0.704 nan 8.150 nan 0.000 0.450 229 Y N -1.532 118.745 120.300 -0.039 0.000 2.342 229 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 229 Y C -0.861 175.012 175.900 -0.044 0.000 0.965 229 Y CA -0.862 57.246 58.100 0.015 0.000 1.159 229 Y CB 0.808 39.238 38.460 -0.050 0.000 1.157 229 Y HN 0.279 nan 8.280 nan 0.000 0.486 230 W N 1.546 122.907 121.300 0.102 0.000 2.702 230 W HA 0.632 5.292 4.660 -0.000 0.000 0.331 230 W C 0.312 176.887 176.519 0.093 0.000 1.049 230 W CA -1.062 56.306 57.345 0.038 0.000 1.230 230 W CB 1.746 31.151 29.460 -0.092 0.000 1.408 230 W HN 0.631 nan 8.180 nan 0.000 0.492 231 G N 1.479 110.473 108.800 0.323 0.000 2.569 231 G HA2 0.056 4.015 3.960 -0.000 0.000 0.249 231 G HA3 0.056 4.015 3.960 -0.000 0.000 0.249 231 G C 0.480 175.627 174.900 0.411 0.000 1.216 231 G CA -0.344 44.919 45.100 0.271 0.000 0.845 231 G HN 0.490 nan 8.290 nan 0.000 0.568 232 Q N 0.038 120.017 119.800 0.298 0.000 2.500 232 Q HA 0.044 4.384 4.340 -0.000 0.000 0.213 232 Q C 1.451 177.643 176.000 0.320 0.000 0.974 232 Q CA 0.931 56.915 55.803 0.302 0.000 0.918 232 Q CB -0.358 28.490 28.738 0.183 0.000 0.980 232 Q HN 1.173 nan 8.270 nan 0.000 0.505 233 G N 1.226 110.189 108.800 0.271 0.000 3.129 233 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.686 233 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.686 233 G C -0.251 174.635 174.900 -0.024 0.000 0.989 233 G CA 0.354 45.403 45.100 -0.085 0.000 0.810 233 G HN 0.226 nan 8.290 nan 0.000 0.539 234 T N 0.722 115.314 114.554 0.064 0.000 2.749 234 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 234 T C 0.845 175.604 174.700 0.099 0.000 0.970 234 T CA 0.628 62.784 62.100 0.093 0.000 0.980 234 T CB 1.135 70.083 68.868 0.135 0.000 0.924 234 T HN 1.894 nan 8.240 nan 0.000 0.456 235 S N 3.978 119.717 115.700 0.064 0.000 2.548 235 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 235 S C -0.416 174.248 174.600 0.106 0.000 1.315 235 S CA -0.545 57.700 58.200 0.076 0.000 1.050 235 S CB 0.112 63.338 63.200 0.042 0.000 0.918 235 S HN 0.673 nan 8.310 nan 0.000 0.497 236 V N 5.021 125.030 119.914 0.158 0.000 2.483 236 V HA 0.460 4.580 4.120 -0.000 0.000 0.297 236 V C -0.168 175.997 176.094 0.118 0.000 1.027 236 V CA -0.691 61.688 62.300 0.133 0.000 0.855 236 V CB 1.902 33.820 31.823 0.158 0.000 0.995 236 V HN 0.973 nan 8.190 nan 0.000 0.424 237 T N 4.171 118.769 114.554 0.073 0.000 2.786 237 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 237 T C -0.322 174.407 174.700 0.048 0.000 0.992 237 T CA -0.377 61.759 62.100 0.060 0.000 0.954 237 T CB 1.604 70.499 68.868 0.044 0.000 0.934 237 T HN 0.334 nan 8.240 nan 0.000 0.440 238 V N 3.393 123.338 119.914 0.051 0.000 2.277 238 V HA 0.463 4.583 4.120 -0.000 0.000 0.269 238 V C 0.270 176.382 176.094 0.030 0.000 1.036 238 V CA -0.532 61.791 62.300 0.038 0.000 0.821 238 V CB 0.835 32.684 31.823 0.044 0.000 1.052 238 V HN 0.876 nan 8.190 nan 0.000 0.462 239 S N 3.248 118.962 115.700 0.023 0.000 2.449 239 S HA 0.591 5.061 4.470 -0.000 0.000 0.310 239 S C 0.065 174.673 174.600 0.014 0.000 1.096 239 S CA -0.246 57.965 58.200 0.019 0.000 1.095 239 S CB 1.677 64.888 63.200 0.018 0.000 1.007 239 S HN 0.753 nan 8.310 nan 0.000 0.474 240 S N 0.000 115.707 115.700 0.012 0.000 2.498 240 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 240 S CA 0.000 58.205 58.200 0.009 0.000 1.107 240 S CB 0.000 63.205 63.200 0.008 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517