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 3fxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.097 176.117 -0.033 0.000 1.063 1 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 1 I CB 0.000 37.794 38.000 -0.343 0.000 1.214 2 T N 3.967 118.497 114.554 -0.040 0.000 2.780 2 T HA 0.710 5.066 4.350 0.011 0.000 0.294 2 T C 0.128 174.816 174.700 -0.020 0.000 0.949 2 T CA 0.279 62.372 62.100 -0.013 0.000 1.074 2 T CB 1.236 70.099 68.868 -0.008 0.000 0.910 2 T HN 0.918 nan 8.240 nan 0.000 0.501 3 G N 1.465 110.269 108.800 0.007 0.000 2.348 3 G HA2 0.482 4.448 3.960 0.011 0.000 0.296 3 G HA3 0.482 4.448 3.960 0.011 0.000 0.296 3 G C -1.105 173.832 174.900 0.062 0.000 1.258 3 G CA -0.559 44.552 45.100 0.019 0.000 0.868 3 G HN 0.679 nan 8.290 nan 0.000 0.488 4 T N -0.035 114.588 114.554 0.114 0.000 2.859 4 T HA 0.609 4.965 4.350 0.011 0.000 0.281 4 T C 0.283 175.068 174.700 0.141 0.000 1.005 4 T CA -0.087 62.087 62.100 0.123 0.000 1.025 4 T CB 0.892 69.845 68.868 0.142 0.000 0.977 4 T HN 0.637 nan 8.240 nan 0.000 0.458 5 S N 3.262 119.022 115.700 0.100 0.000 2.531 5 S HA 0.496 4.973 4.470 0.011 0.000 0.279 5 S C 0.507 175.178 174.600 0.119 0.000 1.305 5 S CA -0.561 57.697 58.200 0.096 0.000 1.058 5 S CB 0.518 63.748 63.200 0.050 0.000 0.899 5 S HN 0.945 nan 8.310 nan 0.000 0.493 6 T N -0.962 113.682 114.554 0.150 0.000 2.716 6 T HA 0.735 5.092 4.350 0.011 0.000 0.286 6 T C -0.945 173.827 174.700 0.120 0.000 1.052 6 T CA -0.818 61.374 62.100 0.153 0.000 1.024 6 T CB 0.942 69.962 68.868 0.253 0.000 1.349 6 T HN 0.273 nan 8.240 nan 0.000 0.525 7 V N 0.681 120.650 119.914 0.092 0.000 2.482 7 V HA 0.739 4.866 4.120 0.011 0.000 0.295 7 V C 0.699 176.823 176.094 0.050 0.000 1.026 7 V CA -0.526 61.813 62.300 0.065 0.000 0.856 7 V CB 1.187 33.035 31.823 0.043 0.000 1.001 7 V HN 1.315 nan 8.190 nan 0.000 0.424 8 G N 2.223 111.065 108.800 0.070 0.000 2.488 8 G HA2 0.663 4.629 3.960 0.011 0.000 0.318 8 G HA3 0.663 4.629 3.960 0.011 0.000 0.318 8 G C -1.133 173.794 174.900 0.046 0.000 1.188 8 G CA -0.636 44.526 45.100 0.105 0.000 0.944 8 G HN 0.727 nan 8.290 nan 0.000 0.495 9 V N -0.422 119.519 119.914 0.044 0.000 2.841 9 V HA 0.963 5.090 4.120 0.011 0.000 0.310 9 V C 0.220 176.084 176.094 -0.384 0.000 1.090 9 V CA 0.611 62.869 62.300 -0.071 0.000 0.930 9 V CB 1.765 33.623 31.823 0.059 0.000 1.014 9 V HN 1.549 nan 8.190 nan 0.000 0.425 10 G N 5.191 113.640 108.800 -0.584 0.000 2.561 10 G HA2 0.567 4.533 3.960 0.011 0.000 0.310 10 G HA3 0.567 4.533 3.960 0.011 0.000 0.310 10 G C -1.731 172.836 174.900 -0.555 0.000 1.292 10 G CA -0.963 43.492 45.100 -1.075 0.000 0.811 10 G HN 0.726 nan 8.290 nan 0.000 0.482 11 R N -0.653 119.659 120.500 -0.313 0.000 2.637 11 R HA 0.611 4.958 4.340 0.011 0.000 0.291 11 R C 0.407 176.632 176.300 -0.126 0.000 0.963 11 R CA -0.386 55.666 56.100 -0.080 0.000 0.901 11 R CB 2.128 32.500 30.300 0.120 0.000 1.160 11 R HN 0.731 nan 8.270 nan 0.000 0.457 12 G N 0.219 108.934 108.800 -0.142 0.000 2.525 12 G HA2 0.193 4.159 3.960 0.011 0.000 0.287 12 G HA3 0.193 4.159 3.960 0.011 0.000 0.287 12 G C 1.021 175.885 174.900 -0.059 0.000 1.350 12 G CA -0.620 44.391 45.100 -0.149 0.000 1.039 12 G HN 0.317 nan 8.290 nan 0.000 0.513 13 V N -0.012 119.878 119.914 -0.041 0.000 2.324 13 V HA -0.148 3.978 4.120 0.011 0.000 0.250 13 V C 2.447 178.556 176.094 0.025 0.000 1.060 13 V CA 1.456 63.758 62.300 0.004 0.000 1.042 13 V CB -0.540 31.293 31.823 0.016 0.000 0.650 13 V HN 0.447 nan 8.190 nan 0.000 0.450 14 L N -0.026 121.211 121.223 0.023 0.000 2.627 14 L HA 0.312 4.659 4.340 0.011 0.000 0.232 14 L C 1.643 178.525 176.870 0.019 0.000 1.150 14 L CA 0.822 55.678 54.840 0.026 0.000 0.917 14 L CB -0.556 41.521 42.059 0.030 0.000 1.104 14 L HN 0.574 nan 8.230 nan 0.000 0.445 15 G N 0.677 109.488 108.800 0.017 0.000 2.157 15 G HA2 -0.241 3.726 3.960 0.011 0.000 0.239 15 G HA3 -0.241 3.726 3.960 0.011 0.000 0.239 15 G C -0.038 174.874 174.900 0.020 0.000 0.982 15 G CA 0.204 45.321 45.100 0.029 0.000 0.650 15 G HN 0.542 nan 8.290 nan 0.000 0.527 16 D N 0.307 120.701 120.400 -0.010 0.000 2.256 16 D HA 0.442 5.089 4.640 0.011 0.000 0.250 16 D C 0.253 176.517 176.300 -0.060 0.000 1.093 16 D CA -0.352 53.628 54.000 -0.034 0.000 0.882 16 D CB 1.193 41.961 40.800 -0.054 0.000 1.185 16 D HN 0.501 nan 8.370 nan 0.000 0.437 17 Q N 1.241 121.021 119.800 -0.034 0.000 2.256 17 Q HA 0.328 4.675 4.340 0.011 0.000 0.254 17 Q C -0.794 175.131 176.000 -0.125 0.000 0.916 17 Q CA -0.648 55.144 55.803 -0.018 0.000 0.932 17 Q CB 0.826 29.620 28.738 0.093 0.000 1.207 17 Q HN 0.593 nan 8.270 nan 0.000 0.426 18 K N 2.235 122.517 120.400 -0.197 0.000 2.551 18 K HA 0.453 4.780 4.320 0.011 0.000 0.269 18 K C -1.179 175.317 176.600 -0.172 0.000 0.949 18 K CA -1.039 55.083 56.287 -0.275 0.000 0.849 18 K CB 1.061 33.158 32.500 -0.672 0.000 1.411 18 K HN 0.437 nan 8.250 nan 0.000 0.432 19 N N 1.422 120.088 118.700 -0.057 0.000 2.524 19 N HA 0.460 5.207 4.740 0.011 0.000 0.283 19 N C -0.373 175.171 175.510 0.057 0.000 1.142 19 N CA -0.329 52.723 53.050 0.003 0.000 0.984 19 N CB 0.790 39.301 38.487 0.041 0.000 1.155 19 N HN 0.594 nan 8.380 nan 0.000 0.467 20 I N -1.700 118.876 120.570 0.010 0.000 2.647 20 I HA 0.454 4.631 4.170 0.011 0.000 0.295 20 I C -0.592 175.548 176.117 0.038 0.000 1.078 20 I CA -1.081 60.238 61.300 0.032 0.000 1.048 20 I CB 1.796 39.735 38.000 -0.102 0.000 1.239 20 I HN 0.154 nan 8.210 nan 0.000 0.421 21 N N 2.836 121.580 118.700 0.073 0.000 2.458 21 N HA 0.538 5.284 4.740 0.011 0.000 0.270 21 N C -0.355 175.235 175.510 0.133 0.000 1.102 21 N CA -0.189 52.904 53.050 0.070 0.000 0.967 21 N CB 1.164 39.652 38.487 0.002 0.000 1.078 21 N HN 0.884 nan 8.380 nan 0.000 0.471 22 T N -1.502 113.124 114.554 0.120 0.000 2.858 22 T HA 0.609 4.965 4.350 0.011 0.000 0.285 22 T C -0.379 174.439 174.700 0.198 0.000 1.052 22 T CA -0.794 61.403 62.100 0.162 0.000 1.009 22 T CB 1.631 70.652 68.868 0.255 0.000 1.241 22 T HN 0.173 nan 8.240 nan 0.000 0.542 23 T N 1.256 115.967 114.554 0.261 0.000 2.881 23 T HA 0.479 4.835 4.350 0.011 0.000 0.290 23 T C -1.931 172.963 174.700 0.324 0.000 1.000 23 T CA -0.459 61.785 62.100 0.241 0.000 0.978 23 T CB 0.916 69.869 68.868 0.142 0.000 0.997 23 T HN 0.625 nan 8.240 nan 0.000 0.443 24 Y N 2.246 122.617 120.300 0.119 0.000 2.328 24 Y HA 0.615 5.171 4.550 0.011 0.000 0.337 24 Y C 0.021 175.915 175.900 -0.010 0.000 1.008 24 Y CA -0.569 57.501 58.100 -0.049 0.000 1.129 24 Y CB 1.353 39.702 38.460 -0.185 0.000 1.185 24 Y HN 0.582 nan 8.280 nan 0.000 0.476 25 S N 4.652 119.894 115.700 -0.764 0.000 2.548 25 S HA 0.327 4.804 4.470 0.011 0.000 0.168 25 S C 0.024 174.296 174.600 -0.548 0.000 1.068 25 S CA 0.310 58.161 58.200 -0.581 0.000 1.129 25 S CB -0.362 62.738 63.200 -0.167 0.000 1.435 25 S HN 1.038 nan 8.310 nan 0.000 0.410 26 T N 1.764 115.735 114.554 -0.971 0.000 12.788 26 T HA -0.252 4.105 4.350 0.011 0.000 0.415 26 T C -0.070 174.268 174.700 -0.604 0.000 1.469 26 T CA 2.125 63.885 62.100 -0.566 0.000 2.411 26 T CB -1.451 67.284 68.868 -0.221 0.000 2.796 26 T HN 0.674 nan 8.240 nan 0.000 0.707 27 Y N -0.589 119.483 120.300 -0.381 0.000 2.602 27 Y HA 0.615 5.172 4.550 0.011 0.000 0.330 27 Y C -0.145 175.524 175.900 -0.385 0.000 1.114 27 Y CA -1.180 56.725 58.100 -0.325 0.000 1.182 27 Y CB 0.869 39.055 38.460 -0.456 0.000 1.305 27 Y HN 0.198 nan 8.280 nan 0.000 0.502 28 Y N 0.939 121.339 120.300 0.168 0.000 2.383 28 Y HA 0.314 4.871 4.550 0.011 0.000 0.344 28 Y C -0.977 174.974 175.900 0.085 0.000 0.986 28 Y CA -0.669 57.572 58.100 0.236 0.000 1.175 28 Y CB 0.072 38.694 38.460 0.271 0.000 1.152 28 Y HN 0.374 nan 8.280 nan 0.000 0.511 29 Y N 2.354 122.849 120.300 0.324 0.000 2.387 29 Y HA 0.360 4.917 4.550 0.011 0.000 0.330 29 Y C 0.114 176.082 175.900 0.114 0.000 1.133 29 Y CA -1.138 57.095 58.100 0.222 0.000 1.152 29 Y CB 1.108 39.635 38.460 0.111 0.000 1.215 29 Y HN 0.424 nan 8.280 nan 0.000 0.466 30 L N 3.647 124.956 121.223 0.143 0.000 2.382 30 L HA 0.126 4.472 4.340 0.011 0.000 0.259 30 L C -0.201 176.576 176.870 -0.155 0.000 1.291 30 L CA 0.392 55.015 54.840 -0.362 0.000 1.176 30 L CB -0.456 41.227 42.059 -0.626 0.000 1.373 30 L HN 0.559 nan 8.230 nan 0.000 0.426 31 Q N 1.775 121.561 119.800 -0.022 0.000 2.303 31 Q HA 0.176 4.523 4.340 0.011 0.000 0.267 31 Q C -1.268 174.672 176.000 -0.100 0.000 1.011 31 Q CA -0.724 54.991 55.803 -0.146 0.000 0.740 31 Q CB 1.890 30.526 28.738 -0.169 0.000 1.250 31 Q HN 0.262 nan 8.270 nan 0.000 0.458 32 D N 3.004 123.311 120.400 -0.154 0.000 2.359 32 D HA 0.167 4.813 4.640 0.011 0.000 0.230 32 D C -0.091 176.055 176.300 -0.257 0.000 1.118 32 D CA -0.219 53.682 54.000 -0.165 0.000 0.844 32 D CB 0.913 41.552 40.800 -0.269 0.000 1.059 32 D HN 0.542 nan 8.370 nan 0.000 0.493 33 N N 1.947 120.547 118.700 -0.167 0.000 2.336 33 N HA -0.056 4.691 4.740 0.011 0.000 0.189 33 N C 1.252 176.690 175.510 -0.119 0.000 1.113 33 N CA 0.292 53.259 53.050 -0.138 0.000 0.858 33 N CB 0.496 38.940 38.487 -0.071 0.000 0.970 33 N HN 0.528 nan 8.380 nan 0.000 0.471 34 T N -2.283 112.188 114.554 -0.137 0.000 3.081 34 T HA 0.208 4.564 4.350 0.011 0.000 0.250 34 T C 0.738 175.332 174.700 -0.178 0.000 1.100 34 T CA 0.012 62.042 62.100 -0.117 0.000 1.038 34 T CB 0.305 69.121 68.868 -0.088 0.000 0.962 34 T HN -0.041 nan 8.240 nan 0.000 0.516 35 R N 0.957 121.271 120.500 -0.310 0.000 2.388 35 R HA 0.553 4.900 4.340 0.011 0.000 0.314 35 R C 1.147 177.118 176.300 -0.547 0.000 0.959 35 R CA -0.138 55.594 56.100 -0.613 0.000 0.851 35 R CB 1.348 31.053 30.300 -0.990 0.000 1.168 35 R HN 0.348 nan 8.270 nan 0.000 0.472 36 G N 2.948 111.577 108.800 -0.284 0.000 2.627 36 G HA2 -0.400 3.566 3.960 0.011 0.000 0.312 36 G HA3 -0.400 3.566 3.960 0.011 0.000 0.312 36 G C 0.299 175.165 174.900 -0.057 0.000 1.299 36 G CA 0.258 45.318 45.100 -0.065 0.000 0.989 36 G HN 0.648 nan 8.290 nan 0.000 0.547 37 N N 3.224 121.922 118.700 -0.003 0.000 2.362 37 N HA 0.406 5.153 4.740 0.011 0.000 0.211 37 N C 0.896 176.481 175.510 0.124 0.000 1.170 37 N CA 1.469 54.553 53.050 0.057 0.000 0.828 37 N CB 0.030 38.562 38.487 0.076 0.000 1.034 37 N HN 1.822 nan 8.380 nan 0.000 0.475 38 G N 0.568 109.353 108.800 -0.024 0.000 2.674 38 G HA2 -0.118 3.849 3.960 0.011 0.000 0.686 38 G HA3 -0.118 3.849 3.960 0.011 0.000 0.686 38 G C -1.077 173.750 174.900 -0.122 0.000 1.195 38 G CA -0.929 44.072 45.100 -0.164 0.000 0.776 38 G HN 0.128 nan 8.290 nan 0.000 0.654 39 I N 0.980 121.339 120.570 -0.352 0.000 2.406 39 I HA 0.586 4.763 4.170 0.011 0.000 0.290 39 I C -0.612 175.395 176.117 -0.184 0.000 0.999 39 I CA -0.697 60.519 61.300 -0.141 0.000 1.124 39 I CB 1.431 39.285 38.000 -0.244 0.000 1.289 39 I HN 0.314 nan 8.210 nan 0.000 0.441 40 F N 3.283 123.344 119.950 0.186 0.000 2.477 40 F HA 0.462 4.996 4.527 0.011 0.000 0.335 40 F C 0.218 176.148 175.800 0.217 0.000 1.130 40 F CA -0.688 57.409 58.000 0.162 0.000 0.948 40 F CB 2.050 41.132 39.000 0.137 0.000 1.154 40 F HN 0.217 nan 8.300 nan 0.000 0.439 41 T N 2.961 117.660 114.554 0.242 0.000 2.797 41 T HA 0.572 4.929 4.350 0.011 0.000 0.279 41 T C -1.120 173.684 174.700 0.173 0.000 0.991 41 T CA -0.603 61.657 62.100 0.266 0.000 0.979 41 T CB 0.716 69.678 68.868 0.157 0.000 0.943 41 T HN 0.240 nan 8.240 nan 0.000 0.444 42 Y N 0.699 121.185 120.300 0.310 0.000 2.549 42 Y HA 0.532 5.088 4.550 0.011 0.000 0.339 42 Y C 0.178 176.326 175.900 0.413 0.000 1.053 42 Y CA -1.535 56.766 58.100 0.334 0.000 1.105 42 Y CB 1.095 39.679 38.460 0.206 0.000 1.258 42 Y HN 0.456 nan 8.280 nan 0.000 0.478 43 D N 0.475 121.172 120.400 0.496 0.000 2.329 43 D HA 0.455 5.102 4.640 0.011 0.000 0.232 43 D C 0.187 176.621 176.300 0.222 0.000 1.088 43 D CA -0.177 54.032 54.000 0.347 0.000 0.835 43 D CB 1.674 42.425 40.800 -0.082 0.000 1.078 43 D HN 0.675 nan 8.370 nan 0.000 0.495 44 A N 3.867 126.827 122.820 0.234 0.000 2.178 44 A HA 0.068 4.395 4.320 0.011 0.000 0.211 44 A C 0.958 178.590 177.584 0.079 0.000 1.157 44 A CA 0.237 52.366 52.037 0.155 0.000 0.780 44 A CB -0.267 18.851 19.000 0.197 0.000 0.828 44 A HN 0.756 nan 8.150 nan 0.000 0.476 45 K N -2.777 117.644 120.400 0.036 0.000 3.129 45 K HA -0.269 4.058 4.320 0.011 0.000 0.273 45 K C -0.466 176.072 176.600 -0.103 0.000 1.123 45 K CA 0.678 56.887 56.287 -0.130 0.000 0.800 45 K CB -2.100 30.356 32.500 -0.072 0.000 1.238 45 K HN 0.570 nan 8.250 nan 0.000 0.492 46 Y N -3.136 117.239 120.300 0.124 0.000 4.929 46 Y HA -0.340 4.216 4.550 0.011 0.000 0.252 46 Y C 0.677 176.555 175.900 -0.038 0.000 0.950 46 Y CA 1.460 59.598 58.100 0.063 0.000 1.935 46 Y CB -1.921 36.574 38.460 0.058 0.000 1.440 46 Y HN 0.328 nan 8.280 nan 0.000 0.567 47 R N -0.551 119.980 120.500 0.052 0.000 2.843 47 R HA 0.703 5.050 4.340 0.011 0.000 0.232 47 R C 1.280 177.441 176.300 -0.231 0.000 1.305 47 R CA 0.129 56.193 56.100 -0.060 0.000 1.096 47 R CB 0.567 30.858 30.300 -0.014 0.000 1.455 47 R HN 0.152 nan 8.270 nan 0.000 0.520 48 T N -3.440 110.973 114.554 -0.235 0.000 3.040 48 T HA 0.030 4.387 4.350 0.011 0.000 0.266 48 T C 0.577 175.280 174.700 0.005 0.000 1.005 48 T CA -0.410 61.493 62.100 -0.328 0.000 0.906 48 T CB -0.049 68.616 68.868 -0.338 0.000 1.082 48 T HN 0.665 nan 8.240 nan 0.000 0.531 49 T N 1.607 116.160 114.554 -0.002 0.000 2.884 49 T HA 0.658 5.014 4.350 0.011 0.000 0.298 49 T C -0.208 174.517 174.700 0.041 0.000 0.998 49 T CA -0.680 61.434 62.100 0.024 0.000 1.124 49 T CB 0.812 69.681 68.868 0.003 0.000 0.931 49 T HN 0.296 nan 8.240 nan 0.000 0.531 50 L N 3.956 125.189 121.223 0.017 0.000 2.341 50 L HA 0.479 4.826 4.340 0.011 0.000 0.267 50 L C -1.054 175.749 176.870 -0.111 0.000 1.009 50 L CA -2.190 52.627 54.840 -0.037 0.000 0.819 50 L CB 2.386 44.412 42.059 -0.055 0.000 1.323 50 L HN 0.577 nan 8.230 nan 0.000 0.425 51 P HA 0.201 nan 4.420 nan 0.000 0.251 51 P C 0.483 177.724 177.300 -0.098 0.000 1.223 51 P CA 0.531 63.461 63.100 -0.284 0.000 0.796 51 P CB 0.892 32.116 31.700 -0.794 0.000 1.068 52 G N 0.267 109.063 108.800 -0.007 0.000 2.512 52 G HA2 -0.131 3.836 3.960 0.011 0.000 0.210 52 G HA3 -0.131 3.836 3.960 0.011 0.000 0.210 52 G C -0.864 174.162 174.900 0.210 0.000 1.295 52 G CA -0.358 44.805 45.100 0.104 0.000 0.934 52 G HN 0.252 nan 8.290 nan 0.000 0.554 53 S N -0.108 115.731 115.700 0.231 0.000 2.489 53 S HA 0.574 5.051 4.470 0.011 0.000 0.291 53 S C 0.213 174.977 174.600 0.274 0.000 1.151 53 S CA -0.422 57.904 58.200 0.211 0.000 1.082 53 S CB 1.696 64.926 63.200 0.050 0.000 1.019 53 S HN 1.235 nan 8.310 nan 0.000 0.492 54 L N 4.540 125.873 121.223 0.184 0.000 2.559 54 L HA 0.078 4.425 4.340 0.011 0.000 0.274 54 L C 0.063 177.046 176.870 0.189 0.000 1.205 54 L CA 0.099 54.889 54.840 -0.082 0.000 0.907 54 L CB 0.013 42.013 42.059 -0.097 0.000 1.153 54 L HN 0.760 nan 8.230 nan 0.000 0.490 55 W N 6.894 128.196 121.300 0.003 0.000 2.347 55 W HA 0.363 5.030 4.660 0.012 0.000 0.333 55 W C -0.559 175.979 176.519 0.033 0.000 1.383 55 W CA -0.084 57.292 57.345 0.052 0.000 1.283 55 W CB 0.467 29.939 29.460 0.020 0.000 1.253 55 W HN 0.746 nan 8.180 nan 0.000 0.563 56 A N 5.911 128.631 122.820 -0.167 0.000 2.343 56 A HA 0.415 4.741 4.320 0.011 0.000 0.316 56 A C -1.184 176.281 177.584 -0.198 0.000 1.104 56 A CA -0.580 51.193 52.037 -0.441 0.000 0.768 56 A CB 1.516 20.029 19.000 -0.812 0.000 1.213 56 A HN 0.601 nan 8.150 nan 0.000 0.456 57 D N 2.038 122.456 120.400 0.029 0.000 2.879 57 D HA 0.498 5.144 4.640 0.011 0.000 0.236 57 D C 0.746 177.215 176.300 0.282 0.000 1.171 57 D CA 0.126 54.191 54.000 0.108 0.000 0.868 57 D CB 2.378 43.118 40.800 -0.099 0.000 1.598 57 D HN 0.442 nan 8.370 nan 0.000 0.497 58 A N 3.094 126.071 122.820 0.263 0.000 1.969 58 A HA -0.119 4.208 4.320 0.011 0.000 0.218 58 A C 1.098 178.841 177.584 0.265 0.000 1.169 58 A CA 1.696 53.889 52.037 0.261 0.000 0.635 58 A CB -0.015 19.070 19.000 0.142 0.000 0.810 58 A HN 0.652 nan 8.150 nan 0.000 0.445 59 D N -4.105 116.331 120.400 0.059 0.000 2.527 59 D HA 0.079 4.725 4.640 0.011 0.000 0.224 59 D C 0.337 176.350 176.300 -0.477 0.000 1.217 59 D CA 0.128 54.076 54.000 -0.087 0.000 0.819 59 D CB -0.626 40.131 40.800 -0.071 0.000 1.061 59 D HN 0.114 nan 8.370 nan 0.000 0.515 60 N N 0.074 118.406 118.700 -0.613 0.000 2.800 60 N HA -0.197 4.550 4.740 0.011 0.000 0.250 60 N C -1.110 174.150 175.510 -0.417 0.000 1.078 60 N CA 0.771 53.430 53.050 -0.652 0.000 0.804 60 N CB -1.152 36.695 38.487 -1.067 0.000 1.135 60 N HN 0.543 nan 8.380 nan 0.000 0.565 61 Q N -0.710 118.790 119.800 -0.501 0.000 2.333 61 Q HA 0.505 4.852 4.340 0.011 0.000 0.267 61 Q C -0.754 174.969 176.000 -0.461 0.000 1.012 61 Q CA -0.453 55.199 55.803 -0.253 0.000 0.824 61 Q CB 0.865 29.654 28.738 0.085 0.000 1.290 61 Q HN 0.215 nan 8.270 nan 0.000 0.449 62 F N 2.220 121.925 119.950 -0.408 0.000 2.523 62 F HA 0.328 4.862 4.527 0.011 0.000 0.322 62 F C -0.305 175.245 175.800 -0.416 0.000 1.361 62 F CA -0.324 57.497 58.000 -0.299 0.000 1.151 62 F CB 0.351 39.166 39.000 -0.309 0.000 1.391 62 F HN 0.552 nan 8.300 nan 0.000 0.566 63 F N 0.460 120.479 119.950 0.115 0.000 2.653 63 F HA 0.456 4.990 4.527 0.011 0.000 0.304 63 F C 1.400 177.255 175.800 0.093 0.000 1.092 63 F CA -0.525 57.523 58.000 0.080 0.000 1.279 63 F CB -0.194 38.830 39.000 0.040 0.000 1.044 63 F HN 0.191 nan 8.300 nan 0.000 0.564 64 A N 0.317 123.289 122.820 0.254 0.000 2.366 64 A HA 0.341 4.667 4.320 0.011 0.000 0.249 64 A C 1.622 179.348 177.584 0.238 0.000 1.084 64 A CA 0.416 52.595 52.037 0.238 0.000 0.794 64 A CB 0.209 19.360 19.000 0.251 0.000 1.034 64 A HN 0.345 nan 8.150 nan 0.000 0.491 65 S N 0.549 116.384 115.700 0.226 0.000 2.382 65 S HA -0.243 4.233 4.470 0.011 0.000 0.228 65 S C 1.703 176.477 174.600 0.290 0.000 1.027 65 S CA 1.762 60.092 58.200 0.216 0.000 0.991 65 S CB -0.790 62.524 63.200 0.191 0.000 0.823 65 S HN 0.831 nan 8.310 nan 0.000 0.469 66 Y N 2.790 123.234 120.300 0.241 0.000 2.315 66 Y HA -0.111 4.445 4.550 0.011 0.000 0.288 66 Y C 1.424 177.622 175.900 0.497 0.000 1.154 66 Y CA 1.756 60.069 58.100 0.354 0.000 1.229 66 Y CB -0.376 38.224 38.460 0.234 0.000 0.980 66 Y HN 0.255 nan 8.280 nan 0.000 0.540 67 D N -0.451 120.194 120.400 0.409 0.000 2.234 67 D HA -0.048 4.599 4.640 0.011 0.000 0.205 67 D C 2.263 178.497 176.300 -0.109 0.000 0.962 67 D CA 1.009 55.146 54.000 0.227 0.000 0.855 67 D CB -0.426 40.543 40.800 0.282 0.000 0.951 67 D HN 0.441 nan 8.370 nan 0.000 0.500 68 A N 1.803 124.602 122.820 -0.034 0.000 1.883 68 A HA -0.135 4.192 4.320 0.011 0.000 0.217 68 A C -0.180 177.275 177.584 -0.214 0.000 1.186 68 A CA 1.402 53.374 52.037 -0.108 0.000 0.624 68 A CB -1.516 17.474 19.000 -0.018 0.000 0.822 68 A HN 0.186 nan 8.150 nan 0.000 0.444 69 P HA -0.095 nan 4.420 nan 0.000 0.216 69 P C 1.656 178.708 177.300 -0.412 0.000 1.150 69 P CA 1.850 64.759 63.100 -0.318 0.000 0.837 69 P CB -0.084 31.369 31.700 -0.412 0.000 0.786 70 A N -0.705 121.763 122.820 -0.588 0.000 1.897 70 A HA -0.117 4.209 4.320 0.011 0.000 0.215 70 A C 2.337 179.564 177.584 -0.595 0.000 1.181 70 A CA 1.407 53.002 52.037 -0.736 0.000 0.620 70 A CB -1.656 16.372 19.000 -1.620 0.000 0.821 70 A HN -0.006 nan 8.150 nan 0.000 0.443 71 V N 0.692 120.258 119.914 -0.579 0.000 2.252 71 V HA -0.295 3.831 4.120 0.011 0.000 0.249 71 V C 2.245 178.126 176.094 -0.354 0.000 1.056 71 V CA 2.577 64.586 62.300 -0.484 0.000 1.022 71 V CB -0.696 30.878 31.823 -0.416 0.000 0.641 71 V HN 0.513 nan 8.190 nan 0.000 0.445 72 D N -0.403 119.791 120.400 -0.344 0.000 2.149 72 D HA -0.034 4.612 4.640 0.011 0.000 0.201 72 D C 2.204 178.362 176.300 -0.237 0.000 0.972 72 D CA 1.400 55.180 54.000 -0.367 0.000 0.835 72 D CB -0.320 40.362 40.800 -0.196 0.000 0.966 72 D HN 0.413 nan 8.370 nan 0.000 0.476 73 A N 0.314 122.988 122.820 -0.243 0.000 1.883 73 A HA -0.265 4.061 4.320 0.011 0.000 0.217 73 A C 2.076 179.652 177.584 -0.013 0.000 1.186 73 A CA 2.038 53.954 52.037 -0.201 0.000 0.624 73 A CB -0.948 17.919 19.000 -0.223 0.000 0.822 73 A HN 0.295 nan 8.150 nan 0.000 0.444 74 H N -2.477 116.498 119.070 -0.159 0.000 2.293 74 H HA -0.172 4.391 4.556 0.012 0.000 0.300 74 H C 1.897 177.163 175.328 -0.104 0.000 1.082 74 H CA 2.312 58.280 56.048 -0.133 0.000 1.308 74 H CB -0.447 29.167 29.762 -0.246 0.000 1.375 74 H HN 0.567 nan 8.280 nan 0.000 0.495 75 Y N -0.516 119.641 120.300 -0.238 0.000 2.181 75 Y HA -0.273 4.284 4.550 0.011 0.000 0.288 75 Y C 1.633 177.422 175.900 -0.185 0.000 1.146 75 Y CA 1.648 59.569 58.100 -0.300 0.000 1.164 75 Y CB -0.344 37.841 38.460 -0.459 0.000 0.982 75 Y HN 0.249 nan 8.280 nan 0.000 0.515 76 Y N -0.616 119.747 120.300 0.105 0.000 2.457 76 Y HA 0.032 4.588 4.550 0.011 0.000 0.292 76 Y C 2.467 178.388 175.900 0.034 0.000 1.125 76 Y CA 0.354 58.497 58.100 0.071 0.000 1.254 76 Y CB -1.180 37.329 38.460 0.082 0.000 1.012 76 Y HN 0.232 nan 8.280 nan 0.000 0.555 77 A N 0.120 123.026 122.820 0.143 0.000 1.933 77 A HA -0.094 4.232 4.320 0.011 0.000 0.218 77 A C 2.631 180.266 177.584 0.085 0.000 1.175 77 A CA 1.732 53.853 52.037 0.139 0.000 0.628 77 A CB -1.327 17.746 19.000 0.122 0.000 0.814 77 A HN 0.439 nan 8.150 nan 0.000 0.444 78 G N -0.609 108.144 108.800 -0.078 0.000 2.402 78 G HA2 -0.087 3.879 3.960 0.011 0.000 0.216 78 G HA3 -0.087 3.879 3.960 0.011 0.000 0.216 78 G C 1.497 176.400 174.900 0.005 0.000 1.162 78 G CA 1.167 46.196 45.100 -0.118 0.000 0.777 78 G HN 0.305 nan 8.290 nan 0.000 0.539 79 V N 1.123 121.019 119.914 -0.029 0.000 2.343 79 V HA -0.183 3.944 4.120 0.011 0.000 0.247 79 V C 3.163 179.393 176.094 0.226 0.000 1.051 79 V CA 2.349 64.717 62.300 0.112 0.000 1.036 79 V CB -0.887 31.051 31.823 0.191 0.000 0.654 79 V HN 0.393 nan 8.190 nan 0.000 0.451 80 T N -0.999 113.686 114.554 0.219 0.000 2.821 80 T HA -0.222 4.135 4.350 0.011 0.000 0.267 80 T C 1.695 176.583 174.700 0.314 0.000 1.046 80 T CA 1.909 64.158 62.100 0.249 0.000 1.139 80 T CB -0.381 68.644 68.868 0.261 0.000 0.871 80 T HN 0.599 nan 8.240 nan 0.000 0.454 81 Y N 2.472 122.865 120.300 0.156 0.000 2.097 81 Y HA -0.223 4.334 4.550 0.012 0.000 0.282 81 Y C 2.048 178.006 175.900 0.095 0.000 1.152 81 Y CA 1.715 59.889 58.100 0.123 0.000 1.136 81 Y CB -0.398 38.089 38.460 0.044 0.000 0.975 81 Y HN 0.103 nan 8.280 nan 0.000 0.498 82 D N -0.761 119.779 120.400 0.234 0.000 2.123 82 D HA -0.255 4.392 4.640 0.011 0.000 0.196 82 D C 1.892 178.147 176.300 -0.075 0.000 0.992 82 D CA 1.807 55.884 54.000 0.128 0.000 0.833 82 D CB -0.853 40.089 40.800 0.236 0.000 0.954 82 D HN 0.571 nan 8.370 nan 0.000 0.455 83 Y N 0.186 120.309 120.300 -0.296 0.000 2.114 83 Y HA -0.312 4.245 4.550 0.011 0.000 0.284 83 Y C 2.101 177.669 175.900 -0.553 0.000 1.143 83 Y CA 1.579 59.207 58.100 -0.787 0.000 1.135 83 Y CB -0.660 37.329 38.460 -0.786 0.000 0.980 83 Y HN -0.049 nan 8.280 nan 0.000 0.499 84 Y N 0.779 120.884 120.300 -0.325 0.000 2.181 84 Y HA -0.198 4.359 4.550 0.012 0.000 0.288 84 Y C 2.689 178.299 175.900 -0.484 0.000 1.146 84 Y CA 2.075 59.934 58.100 -0.402 0.000 1.164 84 Y CB -0.522 37.799 38.460 -0.231 0.000 0.982 84 Y HN 0.146 nan 8.280 nan 0.000 0.515 85 K N 0.123 120.316 120.400 -0.345 0.000 1.973 85 K HA -0.176 4.151 4.320 0.011 0.000 0.210 85 K C 1.780 178.204 176.600 -0.293 0.000 1.045 85 K CA 1.725 57.809 56.287 -0.338 0.000 0.937 85 K CB -0.150 32.127 32.500 -0.373 0.000 0.721 85 K HN 0.187 nan 8.250 nan 0.000 0.438 86 N N 0.244 118.776 118.700 -0.280 0.000 2.166 86 N HA -0.122 4.624 4.740 0.011 0.000 0.186 86 N C 1.727 177.017 175.510 -0.367 0.000 1.019 86 N CA 1.237 54.147 53.050 -0.233 0.000 0.856 86 N CB -0.062 38.359 38.487 -0.109 0.000 0.993 86 N HN 0.078 nan 8.380 nan 0.000 0.426 87 V N -0.059 119.461 119.914 -0.657 0.000 2.949 87 V HA 0.003 4.129 4.120 0.011 0.000 0.245 87 V C 1.023 176.469 176.094 -1.080 0.000 1.086 87 V CA 0.941 62.692 62.300 -0.915 0.000 1.097 87 V CB -0.177 30.818 31.823 -1.379 0.000 0.762 87 V HN 0.355 nan 8.190 nan 0.000 0.470 88 H N -0.671 118.018 119.070 -0.634 0.000 2.784 88 H HA 0.274 4.838 4.556 0.012 0.000 0.273 88 H C 0.766 175.843 175.328 -0.419 0.000 1.112 88 H CA 0.048 55.705 56.048 -0.651 0.000 1.162 88 H CB 0.257 29.253 29.762 -1.276 0.000 1.586 88 H HN 0.367 nan 8.280 nan 0.000 0.548 89 N N 1.561 120.107 118.700 -0.256 0.000 2.725 89 N HA -0.212 4.535 4.740 0.011 0.000 0.249 89 N C -0.185 175.251 175.510 -0.124 0.000 1.103 89 N CA 0.359 53.314 53.050 -0.160 0.000 0.707 89 N CB -0.840 37.587 38.487 -0.102 0.000 1.043 89 N HN 0.431 nan 8.380 nan 0.000 0.553 90 R N 0.535 120.944 120.500 -0.152 0.000 2.445 90 R HA 0.456 4.802 4.340 0.011 0.000 0.308 90 R C -0.423 175.754 176.300 -0.206 0.000 0.961 90 R CA -0.664 55.370 56.100 -0.111 0.000 0.862 90 R CB 0.627 30.907 30.300 -0.033 0.000 1.144 90 R HN 0.193 nan 8.270 nan 0.000 0.447 91 L N 4.211 125.325 121.223 -0.182 0.000 2.270 91 L HA 0.264 4.611 4.340 0.011 0.000 0.286 91 L C 0.477 177.236 176.870 -0.185 0.000 1.059 91 L CA -0.141 54.579 54.840 -0.200 0.000 0.839 91 L CB 1.051 43.063 42.059 -0.078 0.000 1.221 91 L HN 0.958 nan 8.230 nan 0.000 0.431 92 S N 1.889 117.456 115.700 -0.222 0.000 3.585 92 S HA -0.296 4.180 4.470 0.011 0.000 0.638 92 S C 0.849 175.279 174.600 -0.283 0.000 2.340 92 S CA 1.210 59.343 58.200 -0.111 0.000 2.517 92 S CB -0.403 62.748 63.200 -0.081 0.000 0.329 92 S HN 0.721 nan 8.310 nan 0.000 1.795 93 Y N 0.742 120.900 120.300 -0.237 0.000 2.395 93 Y HA 0.214 4.770 4.550 0.011 0.000 0.293 93 Y C 1.857 177.481 175.900 -0.459 0.000 1.123 93 Y CA 1.099 58.974 58.100 -0.375 0.000 1.227 93 Y CB -0.556 37.693 38.460 -0.351 0.000 1.012 93 Y HN 0.605 nan 8.280 nan 0.000 0.552 94 D N -0.412 119.498 120.400 -0.816 0.000 2.339 94 D HA 0.141 4.788 4.640 0.011 0.000 0.217 94 D C 1.844 177.910 176.300 -0.391 0.000 1.050 94 D CA 0.529 54.021 54.000 -0.847 0.000 0.856 94 D CB -0.077 40.021 40.800 -1.170 0.000 0.922 94 D HN 0.521 nan 8.370 nan 0.000 0.518 95 G N 1.037 109.651 108.800 -0.310 0.000 2.184 95 G HA2 -0.355 3.612 3.960 0.011 0.000 0.264 95 G HA3 -0.355 3.612 3.960 0.011 0.000 0.264 95 G C 0.613 175.421 174.900 -0.154 0.000 0.975 95 G CA 0.358 45.352 45.100 -0.178 0.000 0.642 95 G HN 0.525 nan 8.290 nan 0.000 0.536 96 N N 0.596 119.175 118.700 -0.202 0.000 2.433 96 N HA 0.214 4.961 4.740 0.011 0.000 0.270 96 N C 0.539 175.972 175.510 -0.128 0.000 1.354 96 N CA 0.258 53.227 53.050 -0.135 0.000 0.889 96 N CB -0.715 37.705 38.487 -0.112 0.000 1.285 96 N HN 0.442 nan 8.380 nan 0.000 0.503 97 N N -0.436 118.190 118.700 -0.122 0.000 2.725 97 N HA -0.219 4.528 4.740 0.011 0.000 0.249 97 N C -0.589 174.861 175.510 -0.100 0.000 1.103 97 N CA 0.373 53.400 53.050 -0.038 0.000 0.707 97 N CB -0.762 37.741 38.487 0.026 0.000 1.043 97 N HN 0.418 nan 8.380 nan 0.000 0.553 98 A N 0.422 123.071 122.820 -0.284 0.000 2.565 98 A HA 0.420 4.747 4.320 0.011 0.000 0.237 98 A C 1.078 178.601 177.584 -0.101 0.000 1.053 98 A CA 0.535 52.392 52.037 -0.300 0.000 0.755 98 A CB 0.222 18.776 19.000 -0.743 0.000 0.980 98 A HN 0.583 nan 8.150 nan 0.000 0.506 99 A N 2.508 125.378 122.820 0.082 0.000 2.567 99 A HA 0.377 4.704 4.320 0.011 0.000 0.240 99 A C 0.173 177.989 177.584 0.388 0.000 1.053 99 A CA 0.338 52.540 52.037 0.275 0.000 0.755 99 A CB -0.393 18.767 19.000 0.267 0.000 0.978 99 A HN 0.729 nan 8.150 nan 0.000 0.507 100 I N 3.268 124.097 120.570 0.432 0.000 2.321 100 I HA 0.332 4.509 4.170 0.011 0.000 0.291 100 I C 0.460 176.869 176.117 0.486 0.000 0.998 100 I CA -0.063 61.537 61.300 0.500 0.000 1.227 100 I CB 1.126 39.365 38.000 0.399 0.000 1.368 100 I HN 0.688 nan 8.210 nan 0.000 0.466 101 R N 4.359 125.121 120.500 0.437 0.000 2.637 101 R HA 0.725 5.072 4.340 0.011 0.000 0.291 101 R C -1.057 175.436 176.300 0.322 0.000 0.963 101 R CA -0.746 55.612 56.100 0.430 0.000 0.901 101 R CB 2.235 32.708 30.300 0.288 0.000 1.160 101 R HN 0.506 nan 8.270 nan 0.000 0.457 102 S N 0.515 116.456 115.700 0.402 0.000 2.536 102 S HA 0.488 4.964 4.470 0.011 0.000 0.287 102 S C -0.927 173.883 174.600 0.349 0.000 1.101 102 S CA -0.836 57.556 58.200 0.320 0.000 0.950 102 S CB 2.198 65.647 63.200 0.415 0.000 1.056 102 S HN 0.489 nan 8.310 nan 0.000 0.481 103 S N 1.553 117.366 115.700 0.187 0.000 2.482 103 S HA 0.773 5.250 4.470 0.011 0.000 0.303 103 S C -0.015 174.726 174.600 0.234 0.000 1.091 103 S CA -0.773 57.563 58.200 0.226 0.000 1.057 103 S CB 1.464 64.719 63.200 0.093 0.000 1.031 103 S HN 0.726 nan 8.310 nan 0.000 0.485 104 V N -0.306 119.760 119.914 0.253 0.000 3.181 104 V HA 0.660 4.786 4.120 0.011 0.000 0.314 104 V C -0.045 176.150 176.094 0.169 0.000 1.173 104 V CA -0.847 61.540 62.300 0.145 0.000 1.052 104 V CB 0.639 32.412 31.823 -0.082 0.000 1.123 104 V HN 0.980 nan 8.190 nan 0.000 0.454 105 H N -1.445 117.728 119.070 0.170 0.000 2.713 105 H HA -0.215 4.348 4.556 0.011 0.000 0.311 105 H C -0.550 174.902 175.328 0.207 0.000 1.175 105 H CA 1.229 57.367 56.048 0.150 0.000 1.143 105 H CB -1.632 28.084 29.762 -0.077 0.000 1.434 105 H HN 0.904 nan 8.280 nan 0.000 0.418 106 Y N 0.998 121.393 120.300 0.159 0.000 2.377 106 Y HA 0.314 4.870 4.550 0.011 0.000 0.330 106 Y C 1.197 177.139 175.900 0.071 0.000 1.108 106 Y CA 1.149 59.277 58.100 0.047 0.000 1.308 106 Y CB 0.717 39.103 38.460 -0.124 0.000 1.216 106 Y HN 0.517 nan 8.280 nan 0.000 0.518 107 S N 3.476 118.900 115.700 -0.460 0.000 3.007 107 S HA -0.286 4.190 4.470 0.011 0.000 0.633 107 S C -0.865 173.795 174.600 0.101 0.000 3.004 107 S CA 1.069 59.109 58.200 -0.266 0.000 3.245 107 S CB -0.578 62.383 63.200 -0.397 0.000 0.331 107 S HN 0.871 nan 8.310 nan 0.000 1.768 108 Q N 0.354 120.218 119.800 0.107 0.000 2.331 108 Q HA 0.512 4.859 4.340 0.011 0.000 0.267 108 Q C 0.659 176.750 176.000 0.151 0.000 1.006 108 Q CA -0.102 55.757 55.803 0.094 0.000 0.818 108 Q CB 1.512 30.241 28.738 -0.014 0.000 1.276 108 Q HN 1.670 nan 8.270 nan 0.000 0.450 109 G N 2.112 111.007 108.800 0.159 0.000 2.341 109 G HA2 -0.338 3.629 3.960 0.011 0.000 0.292 109 G HA3 -0.338 3.629 3.960 0.011 0.000 0.292 109 G C -0.573 174.459 174.900 0.221 0.000 1.021 109 G CA 0.368 45.567 45.100 0.165 0.000 0.905 109 G HN 0.650 nan 8.290 nan 0.000 0.508 110 Y N 1.087 121.478 120.300 0.151 0.000 2.486 110 Y HA 0.380 4.937 4.550 0.011 0.000 0.348 110 Y C 0.712 176.682 175.900 0.116 0.000 1.000 110 Y CA -1.061 57.137 58.100 0.164 0.000 1.253 110 Y CB 0.454 39.069 38.460 0.260 0.000 1.140 110 Y HN 0.161 nan 8.280 nan 0.000 0.526 111 N N 6.328 124.871 118.700 -0.262 0.000 3.243 111 N HA 0.032 4.778 4.740 0.011 0.000 0.310 111 N C -0.746 174.402 175.510 -0.604 0.000 1.313 111 N CA 0.278 53.173 53.050 -0.257 0.000 1.204 111 N CB -0.563 37.974 38.487 0.083 0.000 1.483 111 N HN 0.664 nan 8.380 nan 0.000 0.553 112 N N -0.383 118.018 118.700 -0.498 0.000 3.373 112 N HA 0.574 5.320 4.740 0.011 0.000 0.275 112 N C -1.857 173.706 175.510 0.088 0.000 1.489 112 N CA -0.372 52.478 53.050 -0.332 0.000 0.872 112 N CB 1.396 39.691 38.487 -0.321 0.000 1.555 112 N HN 0.114 nan 8.380 nan 0.000 0.500 113 A N -0.091 122.810 122.820 0.135 0.000 2.609 113 A HA 0.833 5.160 4.320 0.011 0.000 0.291 113 A C -1.828 175.860 177.584 0.173 0.000 1.096 113 A CA -0.481 51.584 52.037 0.047 0.000 0.684 113 A CB 0.948 19.928 19.000 -0.033 0.000 1.282 113 A HN 0.733 nan 8.150 nan 0.000 0.412 114 F N -2.669 117.176 119.950 -0.175 0.000 2.842 114 F HA 0.687 5.220 4.527 0.011 0.000 0.319 114 F C -1.483 174.269 175.800 -0.079 0.000 1.159 114 F CA -1.283 56.673 58.000 -0.074 0.000 0.902 114 F CB 0.955 39.896 39.000 -0.098 0.000 1.311 114 F HN 0.825 nan 8.300 nan 0.000 0.453 115 W N 4.559 125.878 121.300 0.033 0.000 2.376 115 W HA 0.334 5.001 4.660 0.013 0.000 0.312 115 W C -0.559 175.977 176.519 0.028 0.000 1.060 115 W CA -0.638 56.671 57.345 -0.060 0.000 1.221 115 W CB 1.815 31.246 29.460 -0.049 0.000 1.281 115 W HN 0.821 nan 8.180 nan 0.000 0.456 116 N N 4.084 122.459 118.700 -0.543 0.000 2.276 116 N HA 0.139 4.886 4.740 0.011 0.000 0.212 116 N C 1.042 176.267 175.510 -0.475 0.000 1.127 116 N CA 0.567 53.438 53.050 -0.299 0.000 0.834 116 N CB 0.324 38.718 38.487 -0.155 0.000 1.014 116 N HN 0.778 nan 8.380 nan 0.000 0.491 117 G N -0.949 107.345 108.800 -0.843 0.000 2.259 117 G HA2 -0.255 3.711 3.960 0.011 0.000 0.217 117 G HA3 -0.255 3.711 3.960 0.011 0.000 0.217 117 G C 0.653 175.300 174.900 -0.420 0.000 1.001 117 G CA 0.317 45.221 45.100 -0.326 0.000 0.627 117 G HN 0.455 nan 8.290 nan 0.000 0.501 118 S N -0.431 114.689 115.700 -0.966 0.000 2.684 118 S HA 0.420 4.896 4.470 0.011 0.000 0.268 118 S C 0.114 174.082 174.600 -1.054 0.000 1.075 118 S CA 0.815 58.606 58.200 -0.682 0.000 1.184 118 S CB 0.969 63.976 63.200 -0.322 0.000 1.129 118 S HN 1.402 nan 8.310 nan 0.000 0.630 119 Q N -0.109 118.706 119.800 -1.642 0.000 2.702 119 Q HA 0.619 4.966 4.340 0.011 0.000 0.289 119 Q C -1.627 173.981 176.000 -0.653 0.000 0.923 119 Q CA -0.866 54.412 55.803 -0.874 0.000 0.787 119 Q CB 0.697 29.177 28.738 -0.430 0.000 1.476 119 Q HN 0.071 nan 8.270 nan 0.000 0.402 120 M N 1.421 120.939 119.600 -0.136 0.000 2.235 120 M HA 0.510 4.996 4.480 0.011 0.000 0.351 120 M C -1.164 174.812 176.300 -0.538 0.000 1.178 120 M CA -0.256 54.922 55.300 -0.204 0.000 1.143 120 M CB 1.656 34.244 32.600 -0.020 0.000 1.530 120 M HN 0.515 nan 8.290 nan 0.000 0.461 121 V N 3.761 123.092 119.914 -0.972 0.000 2.638 121 V HA 0.464 4.591 4.120 0.011 0.000 0.306 121 V C -1.526 173.939 176.094 -1.048 0.000 1.052 121 V CA -0.829 60.825 62.300 -1.077 0.000 0.885 121 V CB 1.648 32.391 31.823 -1.800 0.000 0.999 121 V HN 0.641 nan 8.190 nan 0.000 0.424 122 Y N 1.842 121.989 120.300 -0.256 0.000 2.338 122 Y HA 0.709 5.265 4.550 0.011 0.000 0.333 122 Y C 0.823 176.764 175.900 0.068 0.000 0.968 122 Y CA -0.509 57.545 58.100 -0.078 0.000 1.123 122 Y CB 2.102 40.538 38.460 -0.039 0.000 1.165 122 Y HN 0.778 nan 8.280 nan 0.000 0.452 123 G N 1.051 110.069 108.800 0.362 0.000 2.599 123 G HA2 0.100 4.066 3.960 0.011 0.000 0.264 123 G HA3 0.100 4.066 3.960 0.011 0.000 0.264 123 G C 0.139 175.218 174.900 0.298 0.000 1.200 123 G CA -0.447 44.934 45.100 0.469 0.000 0.896 123 G HN 0.694 nan 8.290 nan 0.000 0.536 124 D N -0.227 120.358 120.400 0.308 0.000 2.339 124 D HA 0.223 4.869 4.640 0.011 0.000 0.217 124 D C 1.584 178.018 176.300 0.224 0.000 1.050 124 D CA 1.190 55.337 54.000 0.244 0.000 0.856 124 D CB 0.205 41.201 40.800 0.325 0.000 0.922 124 D HN 0.896 nan 8.370 nan 0.000 0.518 125 G N 2.322 111.256 108.800 0.223 0.000 2.819 125 G HA2 -0.233 3.734 3.960 0.011 0.000 0.682 125 G HA3 -0.233 3.734 3.960 0.011 0.000 0.682 125 G C 0.159 175.183 174.900 0.208 0.000 1.481 125 G CA -0.026 45.215 45.100 0.236 0.000 0.904 125 G HN 0.190 nan 8.290 nan 0.000 0.563 126 D N -0.484 120.032 120.400 0.192 0.000 2.328 126 D HA 0.392 5.039 4.640 0.011 0.000 0.226 126 D C 1.889 178.251 176.300 0.105 0.000 1.066 126 D CA 1.137 55.215 54.000 0.130 0.000 0.861 126 D CB -0.083 40.779 40.800 0.103 0.000 0.912 126 D HN 2.135 nan 8.370 nan 0.000 0.521 127 G N -1.206 107.667 108.800 0.122 0.000 2.253 127 G HA2 -0.379 3.587 3.960 0.011 0.000 0.251 127 G HA3 -0.379 3.587 3.960 0.011 0.000 0.251 127 G C 1.114 176.040 174.900 0.043 0.000 0.998 127 G CA 1.038 46.191 45.100 0.088 0.000 0.621 127 G HN 0.803 nan 8.290 nan 0.000 0.524 128 Q N -1.428 118.386 119.800 0.024 0.000 2.619 128 Q HA 0.367 4.714 4.340 0.011 0.000 0.230 128 Q C 2.526 178.458 176.000 -0.112 0.000 0.871 128 Q CA 1.917 57.698 55.803 -0.036 0.000 0.934 128 Q CB -0.682 28.039 28.738 -0.028 0.000 1.183 128 Q HN 0.783 nan 8.270 nan 0.000 0.631 129 T N 0.107 114.612 114.554 -0.081 0.000 2.708 129 T HA 0.186 4.543 4.350 0.011 0.000 0.266 129 T C -0.090 174.419 174.700 -0.317 0.000 1.037 129 T CA 1.156 63.141 62.100 -0.192 0.000 1.146 129 T CB -0.141 68.744 68.868 0.028 0.000 0.865 129 T HN 0.352 nan 8.240 nan 0.000 0.435 130 F N -0.310 119.648 119.950 0.013 0.000 2.626 130 F HA 0.573 5.106 4.527 0.011 0.000 0.311 130 F C -0.305 175.529 175.800 0.057 0.000 1.088 130 F CA -1.812 56.227 58.000 0.065 0.000 0.949 130 F CB 1.588 40.654 39.000 0.109 0.000 1.322 130 F HN -0.035 nan 8.300 nan 0.000 0.461 131 I N -0.715 120.029 120.570 0.290 0.000 3.076 131 I HA 0.680 4.857 4.170 0.011 0.000 0.313 131 I C -2.732 173.508 176.117 0.204 0.000 1.053 131 I CA -2.987 58.432 61.300 0.198 0.000 1.048 131 I CB 1.383 39.461 38.000 0.131 0.000 1.264 131 I HN 0.224 nan 8.210 nan 0.000 0.498 132 P HA 0.031 nan 4.420 nan 0.000 0.260 132 P C 0.259 177.608 177.300 0.081 0.000 1.185 132 P CA 0.252 63.410 63.100 0.098 0.000 0.763 132 P CB 0.397 32.112 31.700 0.025 0.000 0.776 133 L N 3.346 124.628 121.223 0.098 0.000 2.362 133 L HA -0.148 4.199 4.340 0.011 0.000 0.219 133 L C 2.154 179.048 176.870 0.042 0.000 1.134 133 L CA 1.714 56.620 54.840 0.109 0.000 0.807 133 L CB -0.864 41.256 42.059 0.101 0.000 0.927 133 L HN 0.370 nan 8.230 nan 0.000 0.447 134 S N -1.334 114.265 115.700 -0.169 0.000 2.515 134 S HA -0.045 4.431 4.470 0.011 0.000 0.231 134 S C 2.025 176.574 174.600 -0.084 0.000 0.987 134 S CA 0.583 58.505 58.200 -0.464 0.000 0.936 134 S CB -0.727 61.982 63.200 -0.817 0.000 0.766 134 S HN 0.389 nan 8.310 nan 0.000 0.528 135 G N 1.117 109.916 108.800 -0.001 0.000 2.559 135 G HA2 0.295 4.262 3.960 0.011 0.000 0.216 135 G HA3 0.295 4.262 3.960 0.011 0.000 0.216 135 G C 0.558 175.513 174.900 0.090 0.000 1.126 135 G CA 0.202 45.360 45.100 0.096 0.000 0.778 135 G HN 0.700 nan 8.290 nan 0.000 0.543 136 G N 0.017 108.826 108.800 0.017 0.000 2.428 136 G HA2 0.419 4.386 3.960 0.011 0.000 0.320 136 G HA3 0.419 4.386 3.960 0.011 0.000 0.320 136 G C 0.701 175.466 174.900 -0.225 0.000 1.098 136 G CA -0.679 44.379 45.100 -0.070 0.000 0.984 136 G HN 0.171 nan 8.290 nan 0.000 0.444 137 I N 1.978 122.218 120.570 -0.551 0.000 2.454 137 I HA -0.145 4.031 4.170 0.011 0.000 0.254 137 I C 2.206 178.177 176.117 -0.242 0.000 1.156 137 I CA 1.644 62.535 61.300 -0.681 0.000 1.433 137 I CB 0.216 37.637 38.000 -0.965 0.000 1.082 137 I HN 0.577 nan 8.210 nan 0.000 0.432 138 D N 0.271 120.575 120.400 -0.161 0.000 2.144 138 D HA -0.165 4.482 4.640 0.011 0.000 0.200 138 D C 2.066 178.393 176.300 0.044 0.000 0.978 138 D CA 1.234 55.201 54.000 -0.056 0.000 0.833 138 D CB -0.952 39.813 40.800 -0.057 0.000 0.961 138 D HN 0.286 nan 8.370 nan 0.000 0.470 139 V N 0.711 120.651 119.914 0.044 0.000 2.295 139 V HA -0.234 3.893 4.120 0.011 0.000 0.246 139 V C 2.829 179.071 176.094 0.248 0.000 1.049 139 V CA 1.441 63.817 62.300 0.126 0.000 1.024 139 V CB -0.480 31.421 31.823 0.129 0.000 0.648 139 V HN 0.140 nan 8.190 nan 0.000 0.447 140 V N 0.359 120.405 119.914 0.221 0.000 2.255 140 V HA -0.290 3.836 4.120 0.011 0.000 0.247 140 V C 2.722 178.974 176.094 0.264 0.000 1.051 140 V CA 2.259 64.750 62.300 0.318 0.000 1.018 140 V CB -1.216 30.746 31.823 0.232 0.000 0.641 140 V HN 0.568 nan 8.190 nan 0.000 0.445 141 A N -0.816 122.106 122.820 0.170 0.000 1.972 141 A HA -0.298 4.029 4.320 0.011 0.000 0.219 141 A C 2.068 179.760 177.584 0.179 0.000 1.169 141 A CA 2.206 54.340 52.037 0.161 0.000 0.635 141 A CB -0.916 18.124 19.000 0.067 0.000 0.810 141 A HN 0.808 nan 8.150 nan 0.000 0.446 142 H N -0.262 118.856 119.070 0.081 0.000 2.319 142 H HA -0.143 4.419 4.556 0.011 0.000 0.299 142 H C 1.938 177.290 175.328 0.040 0.000 1.092 142 H CA 2.015 58.089 56.048 0.043 0.000 1.302 142 H CB 0.140 29.944 29.762 0.069 0.000 1.373 142 H HN 0.402 nan 8.280 nan 0.000 0.497 143 E N 0.189 120.599 120.200 0.350 0.000 2.107 143 E HA -0.110 4.246 4.350 0.011 0.000 0.191 143 E C 2.298 178.981 176.600 0.138 0.000 0.982 143 E CA 0.494 57.101 56.400 0.345 0.000 0.809 143 E CB -0.382 29.486 29.700 0.279 0.000 0.756 143 E HN 0.401 nan 8.360 nan 0.000 0.459 144 L N 1.276 122.560 121.223 0.101 0.000 2.201 144 L HA -0.053 4.293 4.340 0.011 0.000 0.212 144 L C 1.995 178.739 176.870 -0.209 0.000 1.105 144 L CA 1.623 56.423 54.840 -0.067 0.000 0.775 144 L CB -0.800 41.316 42.059 0.096 0.000 0.913 144 L HN 0.007 nan 8.230 nan 0.000 0.440 145 T N -1.542 112.961 114.554 -0.085 0.000 2.915 145 T HA -0.140 4.217 4.350 0.011 0.000 0.269 145 T C 1.700 176.267 174.700 -0.222 0.000 1.071 145 T CA 1.036 63.075 62.100 -0.103 0.000 1.132 145 T CB -0.325 68.564 68.868 0.035 0.000 0.878 145 T HN 0.419 nan 8.240 nan 0.000 0.479 146 H N 1.044 119.962 119.070 -0.254 0.000 2.387 146 H HA 0.050 4.613 4.556 0.012 0.000 0.299 146 H C 2.522 177.514 175.328 -0.561 0.000 1.099 146 H CA 1.376 57.241 56.048 -0.306 0.000 1.315 146 H CB -0.454 29.181 29.762 -0.211 0.000 1.380 146 H HN 0.406 nan 8.280 nan 0.000 0.513 147 A N 0.443 122.713 122.820 -0.917 0.000 1.898 147 A HA -0.096 4.230 4.320 0.011 0.000 0.216 147 A C 2.866 180.254 177.584 -0.328 0.000 1.181 147 A CA 1.426 52.773 52.037 -1.151 0.000 0.620 147 A CB -0.820 16.859 19.000 -2.203 0.000 0.819 147 A HN 0.206 nan 8.150 nan 0.000 0.442 148 V N -0.169 119.573 119.914 -0.286 0.000 2.252 148 V HA -0.283 3.844 4.120 0.011 0.000 0.249 148 V C 2.759 178.817 176.094 -0.059 0.000 1.056 148 V CA 2.630 64.833 62.300 -0.161 0.000 1.022 148 V CB -1.391 30.234 31.823 -0.329 0.000 0.641 148 V HN 0.602 nan 8.190 nan 0.000 0.445 149 T N -0.424 114.091 114.554 -0.064 0.000 2.684 149 T HA -0.214 4.143 4.350 0.011 0.000 0.267 149 T C 1.641 176.350 174.700 0.015 0.000 1.036 149 T CA 1.798 63.898 62.100 -0.000 0.000 1.148 149 T CB -0.446 68.451 68.868 0.049 0.000 0.863 149 T HN 0.487 nan 8.240 nan 0.000 0.436 150 D N -0.070 120.326 120.400 -0.007 0.000 2.218 150 D HA -0.046 4.600 4.640 0.011 0.000 0.204 150 D C 1.396 177.651 176.300 -0.075 0.000 0.976 150 D CA 0.979 54.962 54.000 -0.028 0.000 0.853 150 D CB -0.235 40.541 40.800 -0.041 0.000 0.939 150 D HN 0.486 nan 8.370 nan 0.000 0.481 151 Y N 0.071 120.364 120.300 -0.011 0.000 2.511 151 Y HA 0.011 4.568 4.550 0.011 0.000 0.279 151 Y C 2.019 177.903 175.900 -0.025 0.000 1.157 151 Y CA 0.717 58.824 58.100 0.010 0.000 1.300 151 Y CB 0.345 38.829 38.460 0.040 0.000 1.052 151 Y HN 0.024 nan 8.280 nan 0.000 0.529 152 T N -4.556 110.040 114.554 0.071 0.000 2.709 152 T HA 0.331 4.688 4.350 0.011 0.000 0.174 152 T C 2.143 176.836 174.700 -0.013 0.000 0.774 152 T CA 0.324 62.425 62.100 0.002 0.000 1.309 152 T CB -0.791 68.037 68.868 -0.067 0.000 2.586 152 T HN -0.096 nan 8.240 nan 0.000 0.401 153 A N 1.190 124.000 122.820 -0.017 0.000 1.948 153 A HA 0.319 4.646 4.320 0.011 0.000 0.220 153 A C 2.195 179.789 177.584 0.016 0.000 1.177 153 A CA 2.061 54.099 52.037 0.002 0.000 0.636 153 A CB -1.838 17.175 19.000 0.023 0.000 0.815 153 A HN 2.103 nan 8.150 nan 0.000 0.449 154 G N -1.411 107.402 108.800 0.021 0.000 2.246 154 G HA2 -0.221 3.745 3.960 0.011 0.000 0.273 154 G HA3 -0.221 3.745 3.960 0.011 0.000 0.273 154 G C -0.002 174.931 174.900 0.054 0.000 1.055 154 G CA 0.232 45.346 45.100 0.023 0.000 0.851 154 G HN 0.580 nan 8.290 nan 0.000 0.500 155 L N -0.067 121.206 121.223 0.083 0.000 2.628 155 L HA 0.134 4.480 4.340 0.011 0.000 0.274 155 L C 1.517 178.470 176.870 0.138 0.000 1.209 155 L CA -0.139 54.768 54.840 0.111 0.000 0.930 155 L CB 0.280 42.423 42.059 0.141 0.000 1.183 155 L HN 0.222 nan 8.230 nan 0.000 0.492 156 I N 3.741 124.379 120.570 0.113 0.000 2.752 156 I HA -0.200 3.976 4.170 0.011 0.000 0.289 156 I C 0.311 176.534 176.117 0.176 0.000 1.197 156 I CA 0.414 61.788 61.300 0.123 0.000 1.432 156 I CB 0.069 38.116 38.000 0.079 0.000 1.359 156 I HN 0.419 nan 8.210 nan 0.000 0.571 157 Y N 6.561 126.885 120.300 0.040 0.000 2.851 157 Y HA 0.360 4.916 4.550 0.010 0.000 0.369 157 Y C 0.512 176.436 175.900 0.039 0.000 1.226 157 Y CA 0.110 58.234 58.100 0.040 0.000 1.949 157 Y CB -0.739 37.735 38.460 0.023 0.000 2.059 157 Y HN 0.661 nan 8.280 nan 0.000 0.420 158 Q N 1.384 121.160 119.800 -0.041 0.000 2.472 158 Q HA 0.537 4.883 4.340 0.011 0.000 0.281 158 Q C 0.112 176.083 176.000 -0.048 0.000 0.997 158 Q CA -0.389 55.381 55.803 -0.055 0.000 0.828 158 Q CB 1.043 29.785 28.738 0.007 0.000 1.443 158 Q HN 0.482 nan 8.270 nan 0.000 0.390 159 N N 0.075 118.745 118.700 -0.049 0.000 1.161 159 N HA -0.259 4.488 4.740 0.011 0.000 0.111 159 N C 0.970 176.444 175.510 -0.060 0.000 0.779 159 N CA 1.572 54.590 53.050 -0.054 0.000 0.845 159 N CB -0.747 37.708 38.487 -0.054 0.000 1.034 159 N HN 0.889 nan 8.380 nan 0.000 0.629 160 E N 0.507 120.639 120.200 -0.113 0.000 2.072 160 E HA -0.102 4.255 4.350 0.011 0.000 0.191 160 E C 1.986 178.681 176.600 0.158 0.000 0.985 160 E CA 1.665 57.975 56.400 -0.148 0.000 0.801 160 E CB -0.183 29.287 29.700 -0.383 0.000 0.750 160 E HN 0.642 nan 8.360 nan 0.000 0.452 161 S N 0.460 116.221 115.700 0.103 0.000 2.402 161 S HA -0.083 4.394 4.470 0.011 0.000 0.229 161 S C 2.178 176.860 174.600 0.136 0.000 1.021 161 S CA 1.013 59.299 58.200 0.143 0.000 0.974 161 S CB -0.521 62.739 63.200 0.100 0.000 0.800 161 S HN 0.294 nan 8.310 nan 0.000 0.484 162 G N 1.169 110.003 108.800 0.057 0.000 2.421 162 G HA2 0.191 4.157 3.960 0.011 0.000 0.217 162 G HA3 0.191 4.157 3.960 0.011 0.000 0.217 162 G C 1.612 176.487 174.900 -0.043 0.000 1.143 162 G CA 0.567 45.636 45.100 -0.052 0.000 0.784 162 G HN 0.756 nan 8.290 nan 0.000 0.541 163 A N 0.630 123.496 122.820 0.075 0.000 1.969 163 A HA 0.128 4.455 4.320 0.011 0.000 0.218 163 A C 2.338 180.059 177.584 0.227 0.000 1.169 163 A CA 0.958 53.100 52.037 0.176 0.000 0.635 163 A CB -0.262 18.961 19.000 0.371 0.000 0.810 163 A HN 0.373 nan 8.150 nan 0.000 0.445 164 I N -0.163 120.578 120.570 0.284 0.000 2.202 164 I HA -0.237 3.939 4.170 0.011 0.000 0.242 164 I C 2.509 178.738 176.117 0.187 0.000 1.091 164 I CA 1.217 62.651 61.300 0.224 0.000 1.368 164 I CB -0.438 37.706 38.000 0.240 0.000 1.058 164 I HN 0.400 nan 8.210 nan 0.000 0.410 165 N N 1.090 119.907 118.700 0.195 0.000 2.037 165 N HA -0.266 4.481 4.740 0.011 0.000 0.196 165 N C 1.789 177.415 175.510 0.193 0.000 1.034 165 N CA 1.834 55.020 53.050 0.226 0.000 0.861 165 N CB -0.101 38.585 38.487 0.333 0.000 1.039 165 N HN 0.256 nan 8.380 nan 0.000 0.427 166 E N 0.569 120.882 120.200 0.188 0.000 2.051 166 E HA -0.065 4.291 4.350 0.011 0.000 0.192 166 E C 1.910 178.556 176.600 0.077 0.000 0.991 166 E CA 1.075 57.563 56.400 0.148 0.000 0.799 166 E CB -0.590 29.150 29.700 0.067 0.000 0.748 166 E HN 0.475 nan 8.360 nan 0.000 0.449 167 A N 1.485 124.359 122.820 0.090 0.000 1.902 167 A HA -0.169 4.157 4.320 0.011 0.000 0.217 167 A C 2.222 179.814 177.584 0.012 0.000 1.181 167 A CA 1.153 53.223 52.037 0.056 0.000 0.623 167 A CB -0.526 18.505 19.000 0.052 0.000 0.818 167 A HN 0.179 nan 8.150 nan 0.000 0.443 168 I N 0.044 120.655 120.570 0.068 0.000 2.208 168 I HA -0.192 3.984 4.170 0.011 0.000 0.245 168 I C 2.538 178.687 176.117 0.054 0.000 1.097 168 I CA 1.787 63.159 61.300 0.119 0.000 1.363 168 I CB -1.358 36.778 38.000 0.227 0.000 1.051 168 I HN 0.237 nan 8.210 nan 0.000 0.413 169 S N 0.344 115.953 115.700 -0.150 0.000 2.402 169 S HA -0.140 4.337 4.470 0.011 0.000 0.229 169 S C 1.537 176.028 174.600 -0.181 0.000 1.021 169 S CA 1.034 58.986 58.200 -0.414 0.000 0.974 169 S CB -0.099 62.279 63.200 -1.369 0.000 0.800 169 S HN 0.417 nan 8.310 nan 0.000 0.484 170 D N 1.258 121.651 120.400 -0.012 0.000 2.149 170 D HA 0.046 4.693 4.640 0.011 0.000 0.201 170 D C 1.786 178.086 176.300 0.001 0.000 0.972 170 D CA 0.660 54.737 54.000 0.128 0.000 0.835 170 D CB -0.229 40.666 40.800 0.159 0.000 0.966 170 D HN 0.344 nan 8.370 nan 0.000 0.476 171 I N -0.111 120.393 120.570 -0.110 0.000 2.163 171 I HA -0.248 3.928 4.170 0.011 0.000 0.240 171 I C 1.872 177.762 176.117 -0.378 0.000 1.081 171 I CA 0.919 62.041 61.300 -0.296 0.000 1.353 171 I CB -0.142 37.529 38.000 -0.548 0.000 1.054 171 I HN -0.108 nan 8.210 nan 0.000 0.407 172 F N 0.648 120.556 119.950 -0.069 0.000 2.456 172 F HA 0.024 4.556 4.527 0.009 0.000 0.298 172 F C 2.414 178.099 175.800 -0.191 0.000 1.104 172 F CA 0.944 58.868 58.000 -0.128 0.000 1.435 172 F CB -1.188 37.813 39.000 0.001 0.000 1.078 172 F HN -0.005 nan 8.300 nan 0.000 0.546 173 G N -0.636 108.187 108.800 0.039 0.000 2.421 173 G HA2 -0.227 3.739 3.960 0.011 0.000 0.216 173 G HA3 -0.227 3.739 3.960 0.011 0.000 0.216 173 G C 1.785 176.637 174.900 -0.080 0.000 1.171 173 G CA 1.542 46.651 45.100 0.015 0.000 0.775 173 G HN 0.274 nan 8.290 nan 0.000 0.543 174 T N 1.260 115.749 114.554 -0.109 0.000 2.777 174 T HA 0.011 4.368 4.350 0.011 0.000 0.266 174 T C 2.425 177.023 174.700 -0.170 0.000 1.040 174 T CA 0.742 62.738 62.100 -0.173 0.000 1.141 174 T CB -0.180 68.536 68.868 -0.254 0.000 0.868 174 T HN 0.132 nan 8.240 nan 0.000 0.444 175 L N 0.690 121.767 121.223 -0.244 0.000 2.131 175 L HA -0.064 4.283 4.340 0.011 0.000 0.210 175 L C 2.593 179.289 176.870 -0.290 0.000 1.092 175 L CA 0.797 55.499 54.840 -0.229 0.000 0.759 175 L CB -0.602 41.347 42.059 -0.183 0.000 0.903 175 L HN 0.162 nan 8.230 nan 0.000 0.435 176 V N -0.131 119.505 119.914 -0.463 0.000 2.358 176 V HA -0.276 3.851 4.120 0.011 0.000 0.246 176 V C 2.456 178.499 176.094 -0.085 0.000 1.047 176 V CA 1.822 63.878 62.300 -0.408 0.000 1.035 176 V CB -0.366 31.231 31.823 -0.377 0.000 0.658 176 V HN 0.485 nan 8.190 nan 0.000 0.452 177 E N -0.250 119.875 120.200 -0.124 0.000 2.070 177 E HA -0.266 4.090 4.350 0.011 0.000 0.197 177 E C 2.081 178.589 176.600 -0.153 0.000 1.004 177 E CA 1.843 58.147 56.400 -0.161 0.000 0.805 177 E CB -0.214 29.342 29.700 -0.241 0.000 0.744 177 E HN 0.575 nan 8.360 nan 0.000 0.451 178 F N -0.444 119.411 119.950 -0.159 0.000 2.134 178 F HA -0.193 4.341 4.527 0.012 0.000 0.299 178 F C 2.272 178.066 175.800 -0.011 0.000 1.097 178 F CA 1.547 59.481 58.000 -0.111 0.000 1.264 178 F CB -0.585 38.321 39.000 -0.157 0.000 1.001 178 F HN 0.184 nan 8.300 nan 0.000 0.479 179 Y N 0.640 120.988 120.300 0.080 0.000 2.114 179 Y HA -0.298 4.257 4.550 0.008 0.000 0.282 179 Y C 2.307 178.240 175.900 0.055 0.000 1.165 179 Y CA 1.467 59.616 58.100 0.082 0.000 1.148 179 Y CB -0.769 37.750 38.460 0.098 0.000 0.972 179 Y HN -0.012 nan 8.280 nan 0.000 0.504 180 A N 0.017 122.852 122.820 0.025 0.000 2.066 180 A HA -0.112 4.215 4.320 0.011 0.000 0.218 180 A C 1.260 178.803 177.584 -0.069 0.000 1.157 180 A CA 1.064 53.074 52.037 -0.045 0.000 0.670 180 A CB -0.677 18.365 19.000 0.070 0.000 0.804 180 A HN 0.688 nan 8.150 nan 0.000 0.453 181 N N -2.695 115.962 118.700 -0.072 0.000 2.735 181 N HA -0.183 4.564 4.740 0.011 0.000 0.248 181 N C -0.217 175.239 175.510 -0.090 0.000 1.083 181 N CA 1.532 54.533 53.050 -0.081 0.000 0.703 181 N CB -1.990 36.467 38.487 -0.050 0.000 1.005 181 N HN 0.834 nan 8.380 nan 0.000 0.550 182 K N 1.076 121.411 120.400 -0.110 0.000 2.425 182 K HA 0.576 4.903 4.320 0.011 0.000 0.259 182 K C 0.646 177.162 176.600 -0.141 0.000 0.978 182 K CA -0.024 56.209 56.287 -0.089 0.000 0.883 182 K CB 0.190 32.667 32.500 -0.038 0.000 1.110 182 K HN 0.381 nan 8.250 nan 0.000 0.436 183 N N 1.810 120.432 118.700 -0.130 0.000 2.699 183 N HA -0.114 4.633 4.740 0.011 0.000 0.256 183 N C -2.252 173.105 175.510 -0.256 0.000 0.993 183 N CA 0.988 53.951 53.050 -0.145 0.000 0.759 183 N CB -1.194 37.236 38.487 -0.095 0.000 0.906 183 N HN 0.686 nan 8.380 nan 0.000 0.541 184 P HA 0.243 nan 4.420 nan 0.000 0.274 184 P C -0.077 176.788 177.300 -0.725 0.000 1.231 184 P CA 0.291 62.890 63.100 -0.834 0.000 0.790 184 P CB 0.872 31.614 31.700 -1.597 0.000 0.951 185 D N -0.600 119.418 120.400 -0.636 0.000 0.000 185 D HA 0.289 4.935 4.640 0.011 0.000 0.000 185 D C -1.131 175.124 176.300 -0.076 0.000 0.000 185 D CA -0.639 53.262 54.000 -0.164 0.000 0.000 185 D CB -0.070 40.712 40.800 -0.030 0.000 0.000 185 D HN 0.226 nan 8.370 nan 0.000 0.000 186 W N 0.240 121.637 121.300 0.162 0.000 3.067 186 W HA 0.314 4.979 4.660 0.008 0.000 0.417 186 W C -0.187 176.357 176.519 0.042 0.000 1.029 186 W CA -0.422 57.007 57.345 0.140 0.000 1.992 186 W CB 0.537 30.079 29.460 0.135 0.000 1.122 186 W HN 0.088 nan 8.180 nan 0.000 0.681 187 E N 0.913 121.215 120.200 0.170 0.000 2.227 187 E HA 0.406 4.762 4.350 0.011 0.000 0.268 187 E C -0.185 176.449 176.600 0.055 0.000 0.990 187 E CA -0.801 55.670 56.400 0.118 0.000 0.856 187 E CB 2.320 32.086 29.700 0.110 0.000 1.159 187 E HN -0.194 nan 8.360 nan 0.000 0.401 188 I N 0.582 121.172 120.570 0.033 0.000 2.389 188 I HA 0.272 4.449 4.170 0.011 0.000 0.288 188 I C 1.057 177.150 176.117 -0.039 0.000 0.999 188 I CA -0.256 61.045 61.300 0.001 0.000 1.129 188 I CB 0.398 38.407 38.000 0.015 0.000 1.288 188 I HN 0.856 nan 8.210 nan 0.000 0.444 189 G N 5.291 114.086 108.800 -0.009 0.000 2.157 189 G HA2 -0.253 3.713 3.960 0.011 0.000 0.248 189 G HA3 -0.253 3.713 3.960 0.011 0.000 0.248 189 G C 0.970 175.911 174.900 0.069 0.000 0.979 189 G CA 0.444 45.569 45.100 0.041 0.000 0.650 189 G HN 0.732 nan 8.290 nan 0.000 0.529 190 E N 0.882 121.102 120.200 0.034 0.000 2.160 190 E HA -0.164 4.192 4.350 0.011 0.000 0.195 190 E C 1.292 177.932 176.600 0.067 0.000 0.991 190 E CA 1.640 58.076 56.400 0.061 0.000 0.810 190 E CB -0.397 29.326 29.700 0.038 0.000 0.742 190 E HN 0.411 nan 8.360 nan 0.000 0.466 191 D N 0.838 121.265 120.400 0.045 0.000 2.312 191 D HA -0.063 4.583 4.640 0.011 0.000 0.211 191 D C 1.784 178.133 176.300 0.080 0.000 0.964 191 D CA 1.498 55.522 54.000 0.039 0.000 0.877 191 D CB 0.465 41.267 40.800 0.003 0.000 0.924 191 D HN 0.356 nan 8.370 nan 0.000 0.515 192 V N -2.967 117.033 119.914 0.145 0.000 3.432 192 V HA 0.254 4.380 4.120 0.011 0.000 0.298 192 V C -0.006 176.244 176.094 0.260 0.000 1.464 192 V CA -0.731 61.697 62.300 0.214 0.000 1.046 192 V CB -0.696 31.290 31.823 0.270 0.000 0.887 192 V HN -0.131 nan 8.190 nan 0.000 0.441 193 Y N 3.382 123.651 120.300 -0.052 0.000 2.308 193 Y HA 0.486 5.043 4.550 0.011 0.000 0.329 193 Y C 1.217 176.961 175.900 -0.261 0.000 1.111 193 Y CA 0.148 58.022 58.100 -0.377 0.000 1.179 193 Y CB 0.934 39.158 38.460 -0.393 0.000 1.201 193 Y HN 0.610 nan 8.280 nan 0.000 0.483 194 T N 5.174 119.268 114.554 -0.767 0.000 3.110 194 T HA -0.134 4.222 4.350 0.011 0.000 0.445 194 T C -1.847 172.683 174.700 -0.284 0.000 0.772 194 T CA 0.152 61.884 62.100 -0.612 0.000 2.271 194 T CB -1.207 67.184 68.868 -0.795 0.000 1.657 194 T HN 0.674 nan 8.240 nan 0.000 0.594 195 P HA -0.107 nan 4.420 nan 0.000 0.217 195 P C 1.766 179.019 177.300 -0.077 0.000 1.148 195 P CA 1.714 64.765 63.100 -0.081 0.000 0.828 195 P CB -0.520 31.157 31.700 -0.039 0.000 0.783 196 G N -1.070 107.671 108.800 -0.099 0.000 2.920 196 G HA2 0.116 4.083 3.960 0.011 0.000 0.208 196 G HA3 0.116 4.083 3.960 0.011 0.000 0.208 196 G C 0.637 175.489 174.900 -0.080 0.000 1.159 196 G CA -0.018 45.036 45.100 -0.077 0.000 0.784 196 G HN 0.261 nan 8.290 nan 0.000 0.535 197 I N 1.653 122.159 120.570 -0.107 0.000 2.410 197 I HA 0.262 4.439 4.170 0.011 0.000 0.286 197 I C 0.063 176.148 176.117 -0.054 0.000 1.009 197 I CA -0.705 60.545 61.300 -0.084 0.000 1.111 197 I CB 2.175 40.103 38.000 -0.119 0.000 1.262 197 I HN 0.037 nan 8.210 nan 0.000 0.443 198 S N 3.865 119.551 115.700 -0.023 0.000 2.646 198 S HA 0.723 5.200 4.470 0.011 0.000 0.276 198 S C 1.017 175.629 174.600 0.020 0.000 1.222 198 S CA 0.282 58.480 58.200 -0.004 0.000 1.014 198 S CB 1.643 64.842 63.200 -0.002 0.000 0.991 198 S HN 1.177 nan 8.310 nan 0.000 0.533 199 G N 1.298 110.120 108.800 0.037 0.000 2.199 199 G HA2 -0.216 3.751 3.960 0.011 0.000 0.254 199 G HA3 -0.216 3.751 3.960 0.011 0.000 0.254 199 G C -0.232 174.735 174.900 0.111 0.000 0.982 199 G CA 0.375 45.510 45.100 0.059 0.000 0.632 199 G HN 1.129 nan 8.290 nan 0.000 0.529 200 D N 0.346 120.830 120.400 0.141 0.000 2.478 200 D HA 0.797 5.443 4.640 0.011 0.000 0.263 200 D C 0.569 177.003 176.300 0.224 0.000 1.153 200 D CA 0.151 54.304 54.000 0.255 0.000 1.038 200 D CB 1.290 42.249 40.800 0.265 0.000 1.120 200 D HN 1.119 nan 8.370 nan 0.000 0.564 201 S N -1.811 113.937 115.700 0.080 0.000 2.683 201 S HA 0.246 4.722 4.470 0.011 0.000 0.269 201 S C 0.113 174.167 174.600 -0.910 0.000 1.165 201 S CA -0.830 57.232 58.200 -0.229 0.000 0.840 201 S CB 0.340 63.505 63.200 -0.058 0.000 1.169 201 S HN 0.230 nan 8.310 nan 0.000 0.490 202 L N 0.277 121.025 121.223 -0.793 0.000 2.209 202 L HA 0.427 4.774 4.340 0.011 0.000 0.207 202 L C 1.034 177.545 176.870 -0.598 0.000 1.094 202 L CA 1.441 55.797 54.840 -0.807 0.000 0.790 202 L CB -1.072 40.702 42.059 -0.475 0.000 0.932 202 L HN 0.652 nan 8.230 nan 0.000 0.447 203 R N -1.540 118.780 120.500 -0.299 0.000 2.707 203 R HA 0.382 4.728 4.340 0.011 0.000 0.272 203 R C -0.850 175.583 176.300 0.221 0.000 1.011 203 R CA -0.322 55.807 56.100 0.048 0.000 0.893 203 R CB 2.399 32.739 30.300 0.067 0.000 1.233 203 R HN -0.108 nan 8.270 nan 0.000 0.464 204 S N 1.960 117.837 115.700 0.294 0.000 2.502 204 S HA 0.323 4.799 4.470 0.011 0.000 0.304 204 S C 0.762 175.402 174.600 0.067 0.000 1.097 204 S CA -0.672 57.630 58.200 0.170 0.000 1.045 204 S CB 1.266 64.516 63.200 0.084 0.000 1.019 204 S HN 0.681 nan 8.310 nan 0.000 0.481 205 M N 3.181 122.825 119.600 0.073 0.000 2.334 205 M HA -0.007 4.479 4.480 0.011 0.000 0.266 205 M C 2.293 178.439 176.300 -0.257 0.000 1.082 205 M CA 1.157 56.471 55.300 0.023 0.000 1.141 205 M CB -0.420 32.324 32.600 0.240 0.000 1.380 205 M HN 0.837 nan 8.290 nan 0.000 0.440 206 S N -0.568 114.827 115.700 -0.509 0.000 2.406 206 S HA -0.095 4.381 4.470 0.011 0.000 0.228 206 S C 0.644 174.878 174.600 -0.611 0.000 1.020 206 S CA 1.100 58.597 58.200 -1.171 0.000 0.965 206 S CB -0.116 62.363 63.200 -1.203 0.000 0.798 206 S HN 0.432 nan 8.310 nan 0.000 0.488 207 D N 0.934 121.137 120.400 -0.329 0.000 2.472 207 D HA 0.412 5.059 4.640 0.011 0.000 0.248 207 D C -2.512 173.710 176.300 -0.131 0.000 1.271 207 D CA -2.081 51.790 54.000 -0.214 0.000 0.888 207 D CB 1.403 42.085 40.800 -0.197 0.000 1.337 207 D HN -0.098 nan 8.370 nan 0.000 0.526 208 P HA -0.129 nan 4.420 nan 0.000 0.217 208 P C 1.286 178.592 177.300 0.011 0.000 1.148 208 P CA 1.351 64.457 63.100 0.011 0.000 0.828 208 P CB 0.252 31.979 31.700 0.045 0.000 0.783 209 A N -0.085 122.730 122.820 -0.007 0.000 2.024 209 A HA -0.250 4.076 4.320 0.011 0.000 0.220 209 A C 2.241 179.773 177.584 -0.087 0.000 1.164 209 A CA 1.819 53.852 52.037 -0.006 0.000 0.643 209 A CB -1.254 17.752 19.000 0.011 0.000 0.806 209 A HN 0.154 nan 8.150 nan 0.000 0.451 210 K N -1.747 118.525 120.400 -0.213 0.000 2.173 210 K HA -0.200 4.127 4.320 0.011 0.000 0.207 210 K C 0.151 176.393 176.600 -0.596 0.000 1.046 210 K CA 1.786 57.793 56.287 -0.467 0.000 0.929 210 K CB -0.229 31.847 32.500 -0.707 0.000 0.720 210 K HN 0.585 nan 8.250 nan 0.000 0.453 211 Y N -0.937 119.365 120.300 0.003 0.000 2.716 211 Y HA 0.306 4.863 4.550 0.010 0.000 0.260 211 Y C 0.769 176.674 175.900 0.009 0.000 1.141 211 Y CA -0.336 57.765 58.100 0.002 0.000 1.168 211 Y CB 1.072 39.524 38.460 -0.013 0.000 1.189 211 Y HN 0.208 nan 8.280 nan 0.000 0.549 212 G N 0.053 108.910 108.800 0.094 0.000 2.143 212 G HA2 -0.246 3.720 3.960 0.011 0.000 0.248 212 G HA3 -0.246 3.720 3.960 0.011 0.000 0.248 212 G C -0.363 174.587 174.900 0.084 0.000 0.991 212 G CA 0.095 45.242 45.100 0.078 0.000 0.689 212 G HN 0.273 nan 8.290 nan 0.000 0.522 213 D N 1.273 121.733 120.400 0.100 0.000 2.175 213 D HA 0.458 5.104 4.640 0.011 0.000 0.248 213 D C -1.936 174.434 176.300 0.117 0.000 1.047 213 D CA -1.246 52.819 54.000 0.108 0.000 0.883 213 D CB 1.675 42.548 40.800 0.122 0.000 1.180 213 D HN 0.144 nan 8.370 nan 0.000 0.438 214 P HA 0.078 nan 4.420 nan 0.000 0.271 214 P C -0.141 177.277 177.300 0.196 0.000 1.218 214 P CA -0.169 63.034 63.100 0.171 0.000 0.780 214 P CB 0.768 32.573 31.700 0.175 0.000 0.901 215 D N -0.882 119.679 120.400 0.269 0.000 2.571 215 D HA 0.120 4.767 4.640 0.011 0.000 0.239 215 D C -0.047 176.566 176.300 0.522 0.000 1.267 215 D CA -0.024 54.172 54.000 0.327 0.000 0.823 215 D CB -0.301 40.697 40.800 0.329 0.000 1.056 215 D HN 0.398 nan 8.370 nan 0.000 0.494 216 H N -0.715 118.520 119.070 0.275 0.000 3.112 216 H HA 0.037 4.600 4.556 0.011 0.000 0.347 216 H C -0.796 174.654 175.328 0.203 0.000 1.188 216 H CA -0.557 55.615 56.048 0.208 0.000 1.240 216 H CB 1.170 30.920 29.762 -0.019 0.000 1.920 216 H HN -0.167 nan 8.280 nan 0.000 0.535 217 Y N 3.065 123.331 120.300 -0.058 0.000 2.298 217 Y HA -0.258 4.298 4.550 0.011 0.000 0.287 217 Y C 2.442 178.431 175.900 0.147 0.000 1.164 217 Y CA 2.468 60.623 58.100 0.091 0.000 1.229 217 Y CB 0.107 38.589 38.460 0.037 0.000 0.977 217 Y HN 0.563 nan 8.280 nan 0.000 0.538 218 S N -0.943 114.946 115.700 0.315 0.000 2.515 218 S HA -0.082 4.395 4.470 0.011 0.000 0.231 218 S C 1.309 175.925 174.600 0.027 0.000 0.987 218 S CA 0.746 59.026 58.200 0.134 0.000 0.936 218 S CB -0.311 62.967 63.200 0.129 0.000 0.766 218 S HN 0.499 nan 8.310 nan 0.000 0.528 219 K N 1.524 121.963 120.400 0.064 0.000 2.399 219 K HA 0.151 4.477 4.320 0.011 0.000 0.204 219 K C 0.371 176.996 176.600 0.042 0.000 1.023 219 K CA -0.364 55.958 56.287 0.059 0.000 1.127 219 K CB 0.354 32.927 32.500 0.121 0.000 0.856 219 K HN 0.558 nan 8.250 nan 0.000 0.514 220 R N 0.727 121.194 120.500 -0.054 0.000 2.643 220 R HA 0.015 4.362 4.340 0.011 0.000 0.270 220 R C -0.668 175.630 176.300 -0.003 0.000 1.061 220 R CA -0.311 55.754 56.100 -0.058 0.000 1.107 220 R CB 0.143 30.263 30.300 -0.301 0.000 0.999 220 R HN -0.032 nan 8.270 nan 0.000 0.460 221 Y N 2.244 122.511 120.300 -0.054 0.000 2.335 221 Y HA 0.110 4.667 4.550 0.011 0.000 0.331 221 Y C 0.536 176.394 175.900 -0.069 0.000 1.094 221 Y CA 0.383 58.459 58.100 -0.041 0.000 1.253 221 Y CB 1.364 39.822 38.460 -0.004 0.000 1.203 221 Y HN 0.848 nan 8.280 nan 0.000 0.508 222 T N 1.487 115.644 114.554 -0.662 0.000 3.091 222 T HA 0.395 4.751 4.350 0.011 0.000 0.277 222 T C 0.731 175.045 174.700 -0.644 0.000 0.996 222 T CA 0.072 61.867 62.100 -0.507 0.000 0.897 222 T CB -0.363 68.326 68.868 -0.298 0.000 1.109 222 T HN 0.768 nan 8.240 nan 0.000 0.534 223 G N 1.469 109.471 108.800 -1.330 0.000 2.553 223 G HA2 0.400 4.367 3.960 0.011 0.000 0.278 223 G HA3 0.400 4.367 3.960 0.011 0.000 0.278 223 G C 0.940 175.693 174.900 -0.244 0.000 1.349 223 G CA 0.246 44.910 45.100 -0.727 0.000 1.037 223 G HN 0.379 nan 8.290 nan 0.000 0.508 224 T N -4.471 110.109 114.554 0.043 0.000 3.054 224 T HA 0.443 4.799 4.350 0.011 0.000 0.255 224 T C 1.155 175.970 174.700 0.192 0.000 1.035 224 T CA 1.019 63.179 62.100 0.100 0.000 0.941 224 T CB -0.320 68.576 68.868 0.046 0.000 1.026 224 T HN 0.942 nan 8.240 nan 0.000 0.533 225 Q N 1.271 121.260 119.800 0.316 0.000 2.454 225 Q HA 0.411 4.758 4.340 0.011 0.000 0.247 225 Q C 0.538 176.613 176.000 0.126 0.000 1.028 225 Q CA 0.304 56.212 55.803 0.174 0.000 0.910 225 Q CB -0.667 28.135 28.738 0.107 0.000 1.276 225 Q HN 0.543 nan 8.270 nan 0.000 0.489 226 D N -0.281 120.160 120.400 0.068 0.000 2.772 226 D HA -0.251 4.395 4.640 0.011 0.000 0.233 226 D C -0.387 175.952 176.300 0.065 0.000 1.143 226 D CA 1.543 55.588 54.000 0.074 0.000 0.700 226 D CB -2.005 38.814 40.800 0.032 0.000 1.076 226 D HN 0.997 nan 8.370 nan 0.000 0.430 227 N N -1.608 117.132 118.700 0.068 0.000 2.754 227 N HA -0.171 4.575 4.740 0.011 0.000 0.248 227 N C 0.791 176.317 175.510 0.027 0.000 1.093 227 N CA 1.252 54.320 53.050 0.030 0.000 0.699 227 N CB -1.242 37.219 38.487 -0.043 0.000 1.016 227 N HN 0.864 nan 8.380 nan 0.000 0.552 228 G N -1.423 107.444 108.800 0.111 0.000 2.149 228 G HA2 0.089 4.056 3.960 0.011 0.000 0.235 228 G HA3 0.089 4.056 3.960 0.011 0.000 0.235 228 G C 0.794 175.825 174.900 0.219 0.000 1.018 228 G CA 0.516 45.703 45.100 0.145 0.000 0.728 228 G HN 1.578 nan 8.290 nan 0.000 0.508 229 G N -2.056 106.867 108.800 0.204 0.000 2.225 229 G HA2 -0.011 3.955 3.960 0.011 0.000 0.264 229 G HA3 -0.011 3.955 3.960 0.011 0.000 0.264 229 G C 1.633 176.561 174.900 0.046 0.000 1.060 229 G CA 1.404 46.565 45.100 0.101 0.000 0.833 229 G HN 2.174 nan 8.290 nan 0.000 0.498 230 V N -3.593 116.285 119.914 -0.059 0.000 2.594 230 V HA -0.087 4.039 4.120 0.011 0.000 0.253 230 V C 1.948 177.936 176.094 -0.176 0.000 1.069 230 V CA 2.493 64.683 62.300 -0.184 0.000 1.082 230 V CB -0.629 30.881 31.823 -0.521 0.000 0.680 230 V HN 0.531 nan 8.190 nan 0.000 0.469 231 H N -0.823 118.263 119.070 0.026 0.000 2.539 231 H HA 0.416 4.978 4.556 0.011 0.000 0.267 231 H C 1.736 177.099 175.328 0.058 0.000 0.982 231 H CA 1.003 57.093 56.048 0.070 0.000 1.146 231 H CB 0.239 30.037 29.762 0.059 0.000 1.382 231 H HN 0.450 nan 8.280 nan 0.000 0.577 232 I N -0.515 120.129 120.570 0.123 0.000 2.900 232 I HA -0.089 4.088 4.170 0.011 0.000 0.251 232 I C 1.414 177.617 176.117 0.144 0.000 1.102 232 I CA 0.166 61.523 61.300 0.095 0.000 1.457 232 I CB 0.094 38.087 38.000 -0.011 0.000 1.285 232 I HN 0.088 nan 8.210 nan 0.000 0.459 233 N N 1.186 119.993 118.700 0.178 0.000 2.520 233 N HA -0.113 4.634 4.740 0.011 0.000 0.185 233 N C 1.851 177.554 175.510 0.322 0.000 1.068 233 N CA 1.347 54.563 53.050 0.276 0.000 0.911 233 N CB -0.321 38.335 38.487 0.282 0.000 0.961 233 N HN 0.376 nan 8.380 nan 0.000 0.446 234 S N -0.811 115.019 115.700 0.216 0.000 2.442 234 S HA -0.046 4.431 4.470 0.011 0.000 0.236 234 S C 2.084 176.754 174.600 0.118 0.000 1.007 234 S CA 0.941 59.239 58.200 0.164 0.000 0.965 234 S CB -0.732 62.547 63.200 0.132 0.000 0.773 234 S HN 0.326 nan 8.310 nan 0.000 0.504 235 G N 1.957 110.836 108.800 0.133 0.000 2.432 235 G HA2 -0.055 3.912 3.960 0.011 0.000 0.219 235 G HA3 -0.055 3.912 3.960 0.011 0.000 0.219 235 G C 1.309 176.252 174.900 0.072 0.000 1.135 235 G CA 0.842 46.001 45.100 0.098 0.000 0.767 235 G HN 0.587 nan 8.290 nan 0.000 0.550 236 I N 0.780 121.418 120.570 0.113 0.000 2.226 236 I HA -0.130 4.046 4.170 0.011 0.000 0.245 236 I C 2.382 178.451 176.117 -0.080 0.000 1.100 236 I CA 0.607 61.957 61.300 0.085 0.000 1.374 236 I CB -0.066 38.078 38.000 0.240 0.000 1.057 236 I HN 0.076 nan 8.210 nan 0.000 0.413 237 I N 0.451 120.933 120.570 -0.147 0.000 2.333 237 I HA -0.168 4.008 4.170 0.011 0.000 0.246 237 I C 2.148 178.187 176.117 -0.130 0.000 1.106 237 I CA 1.233 62.423 61.300 -0.183 0.000 1.411 237 I CB -1.679 36.222 38.000 -0.165 0.000 1.082 237 I HN 0.264 nan 8.210 nan 0.000 0.420 238 N N 1.571 120.232 118.700 -0.065 0.000 2.094 238 N HA -0.238 4.508 4.740 0.011 0.000 0.191 238 N C 1.838 177.299 175.510 -0.081 0.000 1.023 238 N CA 1.348 54.369 53.050 -0.048 0.000 0.857 238 N CB -0.335 38.165 38.487 0.022 0.000 1.013 238 N HN 0.291 nan 8.380 nan 0.000 0.426 239 K N 1.033 121.374 120.400 -0.099 0.000 2.057 239 K HA 0.051 4.378 4.320 0.011 0.000 0.207 239 K C 1.817 178.303 176.600 -0.190 0.000 1.049 239 K CA 1.307 57.504 56.287 -0.151 0.000 0.931 239 K CB -0.492 31.904 32.500 -0.174 0.000 0.714 239 K HN 0.123 nan 8.250 nan 0.000 0.440 240 A N 0.577 123.246 122.820 -0.251 0.000 1.877 240 A HA -0.069 4.257 4.320 0.011 0.000 0.216 240 A C 2.390 179.785 177.584 -0.316 0.000 1.186 240 A CA 2.049 53.854 52.037 -0.385 0.000 0.620 240 A CB -1.139 17.402 19.000 -0.765 0.000 0.822 240 A HN 0.440 nan 8.150 nan 0.000 0.443 241 A N -1.496 121.155 122.820 -0.282 0.000 1.902 241 A HA -0.120 4.206 4.320 0.011 0.000 0.217 241 A C 2.142 179.557 177.584 -0.283 0.000 1.181 241 A CA 1.697 53.544 52.037 -0.317 0.000 0.623 241 A CB -0.862 17.840 19.000 -0.496 0.000 0.818 241 A HN 0.770 nan 8.150 nan 0.000 0.443 242 Y N 0.597 120.640 120.300 -0.429 0.000 2.165 242 Y HA -0.200 4.358 4.550 0.014 0.000 0.286 242 Y C 1.923 177.464 175.900 -0.597 0.000 1.155 242 Y CA 1.974 59.615 58.100 -0.766 0.000 1.164 242 Y CB -0.321 37.714 38.460 -0.708 0.000 0.978 242 Y HN 0.224 nan 8.280 nan 0.000 0.513 243 L N -0.460 120.518 121.223 -0.407 0.000 2.046 243 L HA -0.225 4.122 4.340 0.011 0.000 0.208 243 L C 2.466 179.122 176.870 -0.357 0.000 1.077 243 L CA 1.450 56.054 54.840 -0.392 0.000 0.747 243 L CB -0.589 41.346 42.059 -0.208 0.000 0.896 243 L HN 0.255 nan 8.230 nan 0.000 0.432 244 I N -0.873 119.538 120.570 -0.265 0.000 2.264 244 I HA -0.349 3.828 4.170 0.011 0.000 0.248 244 I C 2.811 178.807 176.117 -0.201 0.000 1.111 244 I CA 1.568 62.773 61.300 -0.159 0.000 1.382 244 I CB -0.211 37.769 38.000 -0.034 0.000 1.060 244 I HN 0.240 nan 8.210 nan 0.000 0.418 245 S N -0.307 115.209 115.700 -0.306 0.000 2.362 245 S HA -0.111 4.365 4.470 0.011 0.000 0.221 245 S C 1.921 176.307 174.600 -0.356 0.000 1.032 245 S CA 0.942 58.985 58.200 -0.262 0.000 0.973 245 S CB 0.085 63.191 63.200 -0.158 0.000 0.849 245 S HN 0.346 nan 8.310 nan 0.000 0.465 246 Q N 0.280 119.686 119.800 -0.655 0.000 2.378 246 Q HA 0.330 4.676 4.340 0.011 0.000 0.216 246 Q C 1.249 176.967 176.000 -0.471 0.000 0.892 246 Q CA 0.643 56.056 55.803 -0.650 0.000 0.931 246 Q CB 0.060 28.078 28.738 -1.201 0.000 1.086 246 Q HN 0.619 nan 8.270 nan 0.000 0.528 247 G N 0.044 108.577 108.800 -0.444 0.000 2.828 247 G HA2 0.147 4.113 3.960 0.011 0.000 0.463 247 G HA3 0.147 4.113 3.960 0.011 0.000 0.463 247 G C 0.062 174.829 174.900 -0.221 0.000 1.394 247 G CA -0.015 44.930 45.100 -0.259 0.000 0.862 247 G HN 0.768 nan 8.290 nan 0.000 0.540 248 G N -2.523 106.209 108.800 -0.112 0.000 2.359 248 G HA2 0.599 4.566 3.960 0.011 0.000 0.314 248 G HA3 0.599 4.566 3.960 0.011 0.000 0.314 248 G C -0.671 174.226 174.900 -0.006 0.000 1.364 248 G CA 0.493 45.563 45.100 -0.050 0.000 0.978 248 G HN 1.738 nan 8.290 nan 0.000 0.615 249 T N 0.527 115.094 114.554 0.022 0.000 2.758 249 T HA 0.594 4.951 4.350 0.011 0.000 0.285 249 T C -0.776 173.987 174.700 0.106 0.000 0.981 249 T CA -0.095 62.036 62.100 0.051 0.000 0.965 249 T CB 1.143 70.026 68.868 0.025 0.000 0.927 249 T HN 0.790 nan 8.240 nan 0.000 0.448 250 H N 2.144 121.223 119.070 0.016 0.000 2.727 250 H HA 0.318 4.881 4.556 0.011 0.000 0.330 250 H C -0.746 174.664 175.328 0.137 0.000 0.986 250 H CA -1.164 54.895 56.048 0.018 0.000 1.251 250 H CB 0.067 29.868 29.762 0.065 0.000 1.493 250 H HN 0.687 nan 8.280 nan 0.000 0.515 251 Y N 3.279 123.423 120.300 -0.259 0.000 3.108 251 Y HA -0.266 4.291 4.550 0.011 0.000 0.208 251 Y C 1.670 177.518 175.900 -0.087 0.000 1.245 251 Y CA 1.631 59.602 58.100 -0.215 0.000 1.171 251 Y CB -1.510 36.759 38.460 -0.319 0.000 1.331 251 Y HN 1.102 nan 8.280 nan 0.000 0.534 252 G N -2.296 106.536 108.800 0.052 0.000 2.176 252 G HA2 -0.260 3.706 3.960 0.011 0.000 0.253 252 G HA3 -0.260 3.706 3.960 0.011 0.000 0.253 252 G C -0.111 174.826 174.900 0.061 0.000 0.979 252 G CA -0.071 45.059 45.100 0.050 0.000 0.641 252 G HN 0.647 nan 8.290 nan 0.000 0.530 253 V N 1.894 121.862 119.914 0.091 0.000 2.350 253 V HA 0.610 4.736 4.120 0.011 0.000 0.276 253 V C 0.547 176.689 176.094 0.079 0.000 1.028 253 V CA -0.208 62.146 62.300 0.089 0.000 0.860 253 V CB 1.585 33.479 31.823 0.119 0.000 0.990 253 V HN 0.316 nan 8.190 nan 0.000 0.453 254 S N 4.034 119.762 115.700 0.048 0.000 2.537 254 S HA 0.607 5.084 4.470 0.011 0.000 0.275 254 S C -0.216 174.393 174.600 0.015 0.000 1.272 254 S CA -0.487 57.730 58.200 0.027 0.000 1.050 254 S CB 1.522 64.730 63.200 0.012 0.000 0.961 254 S HN 0.487 nan 8.310 nan 0.000 0.496 255 V N 3.695 123.605 119.914 -0.006 0.000 2.487 255 V HA 0.350 4.476 4.120 0.011 0.000 0.298 255 V C -0.254 175.805 176.094 -0.058 0.000 1.028 255 V CA -0.845 61.437 62.300 -0.031 0.000 0.860 255 V CB 1.790 33.580 31.823 -0.055 0.000 0.991 255 V HN 0.667 nan 8.190 nan 0.000 0.427 256 V N 4.039 123.921 119.914 -0.054 0.000 2.455 256 V HA 0.481 4.608 4.120 0.011 0.000 0.273 256 V C 1.098 177.135 176.094 -0.096 0.000 1.045 256 V CA -0.046 62.213 62.300 -0.068 0.000 0.976 256 V CB 1.121 32.913 31.823 -0.051 0.000 0.993 256 V HN 0.989 nan 8.190 nan 0.000 0.475 257 G N 4.030 112.754 108.800 -0.127 0.000 2.467 257 G HA2 0.467 4.434 3.960 0.011 0.000 0.257 257 G HA3 0.467 4.434 3.960 0.011 0.000 0.257 257 G C 0.592 175.416 174.900 -0.126 0.000 1.227 257 G CA -0.450 44.553 45.100 -0.162 0.000 0.835 257 G HN 0.946 nan 8.290 nan 0.000 0.556 258 I N -0.459 120.037 120.570 -0.123 0.000 4.154 258 I HA 0.511 4.687 4.170 0.011 0.000 0.334 258 I C 0.785 176.844 176.117 -0.095 0.000 1.371 258 I CA 0.046 61.277 61.300 -0.114 0.000 1.110 258 I CB -0.277 37.641 38.000 -0.136 0.000 1.085 258 I HN 0.899 nan 8.210 nan 0.000 0.398 259 G N 2.020 110.763 108.800 -0.094 0.000 2.699 259 G HA2 -0.193 3.774 3.960 0.011 0.000 0.686 259 G HA3 -0.193 3.774 3.960 0.011 0.000 0.686 259 G C 0.108 174.988 174.900 -0.033 0.000 1.301 259 G CA -0.208 44.853 45.100 -0.066 0.000 0.816 259 G HN 0.308 nan 8.290 nan 0.000 0.595 260 R N -0.074 120.407 120.500 -0.031 0.000 2.073 260 R HA -0.064 4.282 4.340 0.011 0.000 0.234 260 R C 2.152 178.476 176.300 0.041 0.000 1.134 260 R CA 1.946 58.033 56.100 -0.021 0.000 0.952 260 R CB -0.257 29.945 30.300 -0.164 0.000 0.850 260 R HN 0.634 nan 8.270 nan 0.000 0.433 261 D N 0.428 120.858 120.400 0.050 0.000 2.104 261 D HA -0.152 4.495 4.640 0.011 0.000 0.194 261 D C 1.676 178.066 176.300 0.149 0.000 0.994 261 D CA 1.386 55.446 54.000 0.099 0.000 0.830 261 D CB -0.043 40.797 40.800 0.068 0.000 0.959 261 D HN 0.159 nan 8.370 nan 0.000 0.452 262 K N -0.109 120.359 120.400 0.113 0.000 2.155 262 K HA -0.061 4.266 4.320 0.011 0.000 0.203 262 K C 2.050 178.780 176.600 0.216 0.000 1.052 262 K CA 0.157 56.542 56.287 0.163 0.000 0.948 262 K CB -0.132 32.350 32.500 -0.030 0.000 0.728 262 K HN 0.031 nan 8.250 nan 0.000 0.448 263 L N 0.744 122.059 121.223 0.152 0.000 2.012 263 L HA -0.125 4.221 4.340 0.011 0.000 0.210 263 L C 2.067 179.102 176.870 0.275 0.000 1.073 263 L CA 2.214 57.163 54.840 0.182 0.000 0.748 263 L CB -0.960 41.134 42.059 0.058 0.000 0.891 263 L HN 0.169 nan 8.230 nan 0.000 0.431 264 G N -0.831 108.126 108.800 0.262 0.000 2.421 264 G HA2 -0.262 3.704 3.960 0.011 0.000 0.216 264 G HA3 -0.262 3.704 3.960 0.011 0.000 0.216 264 G C 1.684 176.945 174.900 0.602 0.000 1.171 264 G CA 0.875 46.249 45.100 0.456 0.000 0.775 264 G HN 0.414 nan 8.290 nan 0.000 0.543 265 K N -0.207 120.478 120.400 0.476 0.000 2.057 265 K HA 0.020 4.347 4.320 0.011 0.000 0.207 265 K C 2.487 179.338 176.600 0.418 0.000 1.049 265 K CA 0.954 57.506 56.287 0.443 0.000 0.931 265 K CB -0.230 32.475 32.500 0.341 0.000 0.714 265 K HN 0.345 nan 8.250 nan 0.000 0.440 266 I N -0.222 120.597 120.570 0.416 0.000 2.252 266 I HA -0.242 3.934 4.170 0.011 0.000 0.245 266 I C 1.908 178.209 176.117 0.306 0.000 1.102 266 I CA 1.250 62.753 61.300 0.338 0.000 1.385 266 I CB -0.147 38.054 38.000 0.336 0.000 1.064 266 I HN 0.018 nan 8.210 nan 0.000 0.414 267 F N -0.592 119.517 119.950 0.265 0.000 2.367 267 F HA -0.165 4.368 4.527 0.009 0.000 0.298 267 F C 2.344 178.376 175.800 0.386 0.000 1.094 267 F CA 1.057 59.217 58.000 0.267 0.000 1.409 267 F CB -0.537 38.551 39.000 0.146 0.000 1.064 267 F HN 0.022 nan 8.300 nan 0.000 0.528 268 Y N 0.815 121.424 120.300 0.515 0.000 2.200 268 Y HA -0.212 4.345 4.550 0.012 0.000 0.290 268 Y C 2.708 178.674 175.900 0.110 0.000 1.137 268 Y CA 1.816 60.030 58.100 0.191 0.000 1.163 268 Y CB -0.366 37.965 38.460 -0.216 0.000 0.988 268 Y HN -0.071 nan 8.280 nan 0.000 0.518 269 R N 0.155 120.773 120.500 0.197 0.000 2.075 269 R HA -0.124 4.223 4.340 0.011 0.000 0.232 269 R C 2.367 178.700 176.300 0.055 0.000 1.126 269 R CA 1.275 57.426 56.100 0.086 0.000 0.963 269 R CB -0.566 29.837 30.300 0.173 0.000 0.858 269 R HN 0.402 nan 8.270 nan 0.000 0.435 270 A N 1.097 123.974 122.820 0.095 0.000 1.908 270 A HA -0.178 4.149 4.320 0.011 0.000 0.218 270 A C 2.032 179.634 177.584 0.030 0.000 1.181 270 A CA 1.386 53.473 52.037 0.084 0.000 0.627 270 A CB -0.598 18.332 19.000 -0.118 0.000 0.818 270 A HN 0.410 nan 8.150 nan 0.000 0.445 271 L N 0.236 121.451 121.223 -0.014 0.000 2.056 271 L HA -0.087 4.260 4.340 0.011 0.000 0.207 271 L C 2.544 179.320 176.870 -0.156 0.000 1.078 271 L CA 2.863 57.675 54.840 -0.045 0.000 0.749 271 L CB -0.657 41.401 42.059 -0.002 0.000 0.901 271 L HN 0.529 nan 8.230 nan 0.000 0.433 272 T N -4.913 109.459 114.554 -0.304 0.000 3.057 272 T HA 0.049 4.405 4.350 0.011 0.000 0.254 272 T C 1.522 176.079 174.700 -0.238 0.000 1.094 272 T CA 0.304 62.212 62.100 -0.321 0.000 1.088 272 T CB 0.076 68.626 68.868 -0.529 0.000 0.934 272 T HN 0.355 nan 8.240 nan 0.000 0.497 273 Q N -1.190 118.461 119.800 -0.249 0.000 2.245 273 Q HA 0.290 4.637 4.340 0.011 0.000 0.250 273 Q C 0.397 176.055 176.000 -0.570 0.000 0.830 273 Q CA 0.344 55.888 55.803 -0.433 0.000 0.950 273 Q CB 0.670 29.049 28.738 -0.599 0.000 1.124 273 Q HN 0.623 nan 8.270 nan 0.000 0.502 274 Y N -0.442 119.813 120.300 -0.075 0.000 2.652 274 Y HA 0.266 4.822 4.550 0.009 0.000 0.274 274 Y C 0.851 176.717 175.900 -0.057 0.000 1.148 274 Y CA -0.349 57.711 58.100 -0.066 0.000 1.219 274 Y CB 0.731 39.143 38.460 -0.079 0.000 1.337 274 Y HN -0.135 nan 8.280 nan 0.000 0.490 275 L N 1.701 122.979 121.223 0.091 0.000 2.461 275 L HA 0.267 4.613 4.340 0.011 0.000 0.272 275 L C 0.632 177.521 176.870 0.032 0.000 1.197 275 L CA 0.160 55.031 54.840 0.052 0.000 0.836 275 L CB 0.582 42.669 42.059 0.045 0.000 1.105 275 L HN 0.198 nan 8.230 nan 0.000 0.477 276 T N -1.585 112.990 114.554 0.035 0.000 2.907 276 T HA 0.416 4.773 4.350 0.011 0.000 0.290 276 T C -2.225 172.496 174.700 0.036 0.000 1.066 276 T CA -1.929 60.187 62.100 0.026 0.000 1.012 276 T CB 1.961 70.842 68.868 0.021 0.000 1.184 276 T HN 0.224 nan 8.240 nan 0.000 0.522 277 P HA -0.060 nan 4.420 nan 0.000 0.217 277 P C 1.199 178.529 177.300 0.049 0.000 1.148 277 P CA 1.464 64.589 63.100 0.041 0.000 0.828 277 P CB -0.120 31.597 31.700 0.029 0.000 0.783 278 T N -5.997 108.581 114.554 0.040 0.000 3.176 278 T HA 0.240 4.597 4.350 0.011 0.000 0.263 278 T C 0.488 175.216 174.700 0.047 0.000 1.021 278 T CA -0.404 61.720 62.100 0.040 0.000 0.905 278 T CB -0.729 68.155 68.868 0.026 0.000 1.057 278 T HN -0.188 nan 8.240 nan 0.000 0.558 279 S N 4.029 119.763 115.700 0.057 0.000 2.546 279 S HA 0.214 4.690 4.470 0.011 0.000 0.290 279 S C 0.648 175.308 174.600 0.100 0.000 1.290 279 S CA -0.473 57.766 58.200 0.064 0.000 1.069 279 S CB -0.013 63.226 63.200 0.065 0.000 0.846 279 S HN 0.878 nan 8.310 nan 0.000 0.495 280 N N 1.553 120.309 118.700 0.094 0.000 2.538 280 N HA 0.390 5.137 4.740 0.011 0.000 0.292 280 N C 0.488 176.164 175.510 0.277 0.000 1.262 280 N CA -0.824 52.313 53.050 0.146 0.000 0.976 280 N CB -0.186 38.335 38.487 0.057 0.000 1.161 280 N HN 0.264 nan 8.380 nan 0.000 0.598 281 F N -0.452 119.517 119.950 0.030 0.000 2.069 281 F HA -0.136 4.398 4.527 0.012 0.000 0.298 281 F C 2.766 178.515 175.800 -0.087 0.000 1.113 281 F CA 1.330 59.344 58.000 0.024 0.000 1.214 281 F CB -1.204 37.819 39.000 0.038 0.000 0.978 281 F HN 0.600 nan 8.300 nan 0.000 0.474 282 S N -0.637 115.101 115.700 0.063 0.000 2.382 282 S HA -0.230 4.247 4.470 0.011 0.000 0.228 282 S C 1.970 176.495 174.600 -0.124 0.000 1.027 282 S CA 1.472 59.619 58.200 -0.088 0.000 0.991 282 S CB -0.252 62.891 63.200 -0.094 0.000 0.823 282 S HN 0.499 nan 8.310 nan 0.000 0.469 283 Q N -0.030 119.735 119.800 -0.058 0.000 2.119 283 Q HA -0.062 4.285 4.340 0.011 0.000 0.201 283 Q C 2.168 178.088 176.000 -0.132 0.000 0.972 283 Q CA 1.400 57.156 55.803 -0.079 0.000 0.847 283 Q CB -0.300 28.425 28.738 -0.021 0.000 0.903 283 Q HN 0.507 nan 8.270 nan 0.000 0.433 284 L N 1.029 122.188 121.223 -0.107 0.000 2.046 284 L HA -0.194 4.152 4.340 0.011 0.000 0.208 284 L C 2.299 178.899 176.870 -0.451 0.000 1.077 284 L CA 1.806 56.540 54.840 -0.177 0.000 0.747 284 L CB -0.461 41.568 42.059 -0.050 0.000 0.896 284 L HN 0.069 nan 8.230 nan 0.000 0.432 285 R N -0.372 119.721 120.500 -0.679 0.000 2.083 285 R HA -0.182 4.165 4.340 0.011 0.000 0.237 285 R C 2.103 178.029 176.300 -0.624 0.000 1.137 285 R CA 1.610 57.018 56.100 -1.153 0.000 0.951 285 R CB -0.460 29.236 30.300 -1.008 0.000 0.851 285 R HN 0.516 nan 8.270 nan 0.000 0.434 286 A N 0.568 123.147 122.820 -0.401 0.000 1.969 286 A HA -0.043 4.283 4.320 0.011 0.000 0.218 286 A C 2.323 179.699 177.584 -0.347 0.000 1.169 286 A CA 1.504 53.357 52.037 -0.307 0.000 0.635 286 A CB -0.581 18.287 19.000 -0.220 0.000 0.810 286 A HN 0.559 nan 8.150 nan 0.000 0.445 287 A N -0.059 122.558 122.820 -0.338 0.000 1.902 287 A HA 0.177 4.504 4.320 0.011 0.000 0.217 287 A C 2.484 179.839 177.584 -0.382 0.000 1.181 287 A CA 1.988 53.802 52.037 -0.371 0.000 0.623 287 A CB -0.949 17.945 19.000 -0.178 0.000 0.818 287 A HN 1.012 nan 8.150 nan 0.000 0.443 288 A N -0.692 121.906 122.820 -0.369 0.000 1.930 288 A HA 0.069 4.396 4.320 0.011 0.000 0.217 288 A C 2.208 179.674 177.584 -0.197 0.000 1.175 288 A CA 1.603 53.455 52.037 -0.308 0.000 0.627 288 A CB -0.789 18.011 19.000 -0.334 0.000 0.815 288 A HN 0.346 nan 8.150 nan 0.000 0.443 289 V N -0.202 119.569 119.914 -0.238 0.000 2.295 289 V HA -0.269 3.857 4.120 0.011 0.000 0.246 289 V C 2.742 178.733 176.094 -0.171 0.000 1.049 289 V CA 2.344 64.549 62.300 -0.158 0.000 1.024 289 V CB -0.679 31.043 31.823 -0.167 0.000 0.648 289 V HN 0.685 nan 8.190 nan 0.000 0.447 290 Q N 0.198 119.815 119.800 -0.304 0.000 2.170 290 Q HA -0.142 4.204 4.340 0.011 0.000 0.203 290 Q C 2.312 178.157 176.000 -0.258 0.000 0.976 290 Q CA 2.086 57.670 55.803 -0.364 0.000 0.858 290 Q CB -0.397 27.921 28.738 -0.699 0.000 0.907 290 Q HN 0.613 nan 8.270 nan 0.000 0.433 291 S N -0.121 115.444 115.700 -0.226 0.000 2.368 291 S HA -0.110 4.367 4.470 0.011 0.000 0.225 291 S C 1.893 176.511 174.600 0.031 0.000 1.030 291 S CA 0.983 59.181 58.200 -0.004 0.000 0.999 291 S CB -0.536 62.689 63.200 0.042 0.000 0.844 291 S HN 0.603 nan 8.310 nan 0.000 0.459 292 A N 1.237 124.087 122.820 0.051 0.000 1.930 292 A HA -0.091 4.236 4.320 0.011 0.000 0.217 292 A C 2.296 179.964 177.584 0.139 0.000 1.175 292 A CA 1.942 54.090 52.037 0.185 0.000 0.627 292 A CB -1.243 17.864 19.000 0.179 0.000 0.815 292 A HN 0.475 nan 8.150 nan 0.000 0.443 293 T N 0.448 115.026 114.554 0.041 0.000 2.643 293 T HA -0.144 4.212 4.350 0.011 0.000 0.264 293 T C 1.553 176.252 174.700 -0.001 0.000 1.045 293 T CA 1.590 63.702 62.100 0.019 0.000 1.155 293 T CB -0.523 68.331 68.868 -0.023 0.000 0.863 293 T HN 0.477 nan 8.240 nan 0.000 0.420 294 D N 1.183 121.575 120.400 -0.012 0.000 2.126 294 D HA -0.088 4.558 4.640 0.011 0.000 0.190 294 D C 2.089 178.331 176.300 -0.097 0.000 1.001 294 D CA 1.063 55.054 54.000 -0.015 0.000 0.841 294 D CB -0.506 40.319 40.800 0.041 0.000 0.949 294 D HN 0.302 nan 8.370 nan 0.000 0.446 295 L N -1.461 119.637 121.223 -0.209 0.000 2.131 295 L HA -0.113 4.234 4.340 0.011 0.000 0.206 295 L C 1.404 177.863 176.870 -0.685 0.000 1.087 295 L CA 0.931 55.433 54.840 -0.563 0.000 0.767 295 L CB -0.056 41.430 42.059 -0.955 0.000 0.917 295 L HN 0.098 nan 8.230 nan 0.000 0.441 296 Y N -1.073 119.247 120.300 0.033 0.000 2.563 296 Y HA 0.477 5.029 4.550 0.003 0.000 0.250 296 Y C 0.879 176.790 175.900 0.017 0.000 1.126 296 Y CA -0.185 57.931 58.100 0.026 0.000 1.231 296 Y CB 0.597 39.074 38.460 0.028 0.000 1.288 296 Y HN 0.037 nan 8.280 nan 0.000 0.537 297 G N 0.577 109.440 108.800 0.104 0.000 2.895 297 G HA2 -0.203 3.763 3.960 0.011 0.000 0.686 297 G HA3 -0.203 3.763 3.960 0.011 0.000 0.686 297 G C 0.716 175.655 174.900 0.065 0.000 1.108 297 G CA -0.008 45.133 45.100 0.068 0.000 0.761 297 G HN 0.267 nan 8.290 nan 0.000 0.611 298 S N 0.242 115.963 115.700 0.035 0.000 2.400 298 S HA -0.243 4.233 4.470 0.011 0.000 0.234 298 S C 2.502 177.117 174.600 0.025 0.000 1.049 298 S CA 3.172 61.385 58.200 0.022 0.000 1.039 298 S CB -0.336 62.869 63.200 0.008 0.000 0.856 298 S HN 2.397 nan 8.310 nan 0.000 0.465 299 T N 0.034 114.606 114.554 0.029 0.000 3.107 299 T HA 0.289 4.646 4.350 0.011 0.000 0.249 299 T C 0.679 175.396 174.700 0.028 0.000 1.096 299 T CA 0.351 62.465 62.100 0.023 0.000 1.012 299 T CB -0.517 68.362 68.868 0.019 0.000 0.977 299 T HN 0.514 nan 8.240 nan 0.000 0.527 300 S N 0.913 116.641 115.700 0.046 0.000 2.576 300 S HA 0.111 4.588 4.470 0.011 0.000 0.272 300 S C 1.254 175.864 174.600 0.016 0.000 1.352 300 S CA -0.469 57.759 58.200 0.046 0.000 1.021 300 S CB 1.074 64.336 63.200 0.103 0.000 0.887 300 S HN 0.285 nan 8.310 nan 0.000 0.542 301 Q N 0.999 120.793 119.800 -0.011 0.000 2.096 301 Q HA -0.151 4.196 4.340 0.011 0.000 0.204 301 Q C 1.696 177.674 176.000 -0.036 0.000 0.982 301 Q CA 2.186 57.972 55.803 -0.029 0.000 0.850 301 Q CB -0.648 28.060 28.738 -0.050 0.000 0.901 301 Q HN 0.883 nan 8.270 nan 0.000 0.422 302 E N -0.807 119.352 120.200 -0.067 0.000 2.033 302 E HA -0.169 4.188 4.350 0.011 0.000 0.199 302 E C 1.989 178.601 176.600 0.020 0.000 1.011 302 E CA 1.734 58.085 56.400 -0.082 0.000 0.815 302 E CB -0.474 29.096 29.700 -0.216 0.000 0.755 302 E HN 0.192 nan 8.360 nan 0.000 0.451 303 V N 0.707 120.655 119.914 0.057 0.000 2.332 303 V HA -0.310 3.817 4.120 0.011 0.000 0.248 303 V C 2.145 178.261 176.094 0.036 0.000 1.055 303 V CA 1.934 64.267 62.300 0.055 0.000 1.038 303 V CB -0.766 31.084 31.823 0.045 0.000 0.651 303 V HN 0.402 nan 8.190 nan 0.000 0.450 304 A N -0.886 121.948 122.820 0.023 0.000 1.930 304 A HA -0.166 4.161 4.320 0.011 0.000 0.217 304 A C 2.452 180.049 177.584 0.022 0.000 1.175 304 A CA 2.036 54.084 52.037 0.018 0.000 0.627 304 A CB -0.515 18.490 19.000 0.008 0.000 0.815 304 A HN 0.520 nan 8.150 nan 0.000 0.443 305 S N -0.424 115.283 115.700 0.012 0.000 2.387 305 S HA -0.089 4.387 4.470 0.011 0.000 0.226 305 S C 1.846 176.474 174.600 0.047 0.000 1.026 305 S CA 1.206 59.410 58.200 0.008 0.000 0.972 305 S CB -0.335 62.849 63.200 -0.026 0.000 0.814 305 S HN 0.333 nan 8.310 nan 0.000 0.477 306 V N 2.376 122.341 119.914 0.085 0.000 2.332 306 V HA -0.215 3.912 4.120 0.011 0.000 0.248 306 V C 2.262 178.503 176.094 0.245 0.000 1.055 306 V CA 1.620 64.029 62.300 0.183 0.000 1.038 306 V CB -0.548 31.379 31.823 0.173 0.000 0.651 306 V HN 0.462 nan 8.190 nan 0.000 0.450 307 K N -0.716 119.766 120.400 0.137 0.000 2.057 307 K HA -0.178 4.148 4.320 0.011 0.000 0.206 307 K C 2.311 178.987 176.600 0.126 0.000 1.050 307 K CA 1.143 57.503 56.287 0.121 0.000 0.935 307 K CB -0.253 32.278 32.500 0.051 0.000 0.715 307 K HN 0.367 nan 8.250 nan 0.000 0.439 308 Q N 0.417 120.266 119.800 0.082 0.000 2.084 308 Q HA -0.095 4.252 4.340 0.011 0.000 0.202 308 Q C 2.213 178.250 176.000 0.061 0.000 0.978 308 Q CA 1.570 57.410 55.803 0.061 0.000 0.844 308 Q CB -0.287 28.471 28.738 0.033 0.000 0.898 308 Q HN 0.331 nan 8.270 nan 0.000 0.426 309 A N -0.012 122.830 122.820 0.036 0.000 1.877 309 A HA -0.160 4.167 4.320 0.011 0.000 0.216 309 A C 1.919 179.442 177.584 -0.102 0.000 1.186 309 A CA 1.285 53.283 52.037 -0.066 0.000 0.620 309 A CB -0.897 18.003 19.000 -0.166 0.000 0.822 309 A HN 0.300 nan 8.150 nan 0.000 0.443 310 F N 0.572 120.527 119.950 0.007 0.000 2.234 310 F HA -0.132 4.400 4.527 0.009 0.000 0.299 310 F C 2.099 177.888 175.800 -0.018 0.000 1.087 310 F CA 1.478 59.468 58.000 -0.017 0.000 1.340 310 F CB -0.230 38.745 39.000 -0.041 0.000 1.031 310 F HN 0.209 nan 8.300 nan 0.000 0.500 311 D N 0.181 120.675 120.400 0.157 0.000 2.097 311 D HA -0.167 4.480 4.640 0.011 0.000 0.195 311 D C 2.386 178.745 176.300 0.098 0.000 0.989 311 D CA 1.499 55.559 54.000 0.100 0.000 0.827 311 D CB -0.630 40.221 40.800 0.084 0.000 0.966 311 D HN 0.235 nan 8.370 nan 0.000 0.456 312 A N 0.692 123.585 122.820 0.120 0.000 1.972 312 A HA -0.128 4.198 4.320 0.011 0.000 0.219 312 A C 2.176 179.924 177.584 0.273 0.000 1.169 312 A CA 1.671 53.837 52.037 0.214 0.000 0.635 312 A CB -0.468 18.676 19.000 0.240 0.000 0.810 312 A HN 0.257 nan 8.150 nan 0.000 0.446 313 V N -3.896 116.079 119.914 0.101 0.000 3.514 313 V HA 0.545 4.672 4.120 0.011 0.000 0.301 313 V C 1.152 176.978 176.094 -0.447 0.000 1.346 313 V CA 0.472 62.759 62.300 -0.022 0.000 1.156 313 V CB -0.942 30.883 31.823 0.004 0.000 1.029 313 V HN 1.465 nan 8.190 nan 0.000 0.428 314 G N 0.042 108.598 108.800 -0.407 0.000 2.147 314 G HA2 -0.193 3.773 3.960 0.011 0.000 0.244 314 G HA3 -0.193 3.773 3.960 0.011 0.000 0.244 314 G C -0.048 174.777 174.900 -0.127 0.000 1.005 314 G CA 0.138 45.028 45.100 -0.351 0.000 0.713 314 G HN 0.905 nan 8.290 nan 0.000 0.515 315 V N 1.351 121.235 119.914 -0.049 0.000 2.328 315 V HA 0.562 4.689 4.120 0.011 0.000 0.278 315 V C 0.148 176.222 176.094 -0.034 0.000 1.021 315 V CA -0.724 61.535 62.300 -0.068 0.000 0.838 315 V CB 1.493 33.394 31.823 0.129 0.000 0.999 315 V HN 0.254 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.335 120.400 -0.108 0.000 2.780 316 K HA 0.000 4.327 4.320 0.011 0.000 0.191 316 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 316 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543