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 1w6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVX XXXFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.073 0.000 0.593 2 S N 2.251 117.934 115.700 -0.028 0.000 2.568 2 S HA 0.397 4.877 4.470 0.017 0.000 0.232 2 S C 0.130 174.734 174.600 0.007 0.000 0.975 2 S CA -0.389 57.806 58.200 -0.009 0.000 0.949 2 S CB -0.596 62.599 63.200 -0.009 0.000 0.829 2 S HN 0.601 nan 8.310 nan 0.000 0.479 3 N N 0.928 119.634 118.700 0.010 0.000 2.469 3 N HA 0.430 5.181 4.740 0.017 0.000 0.286 3 N C -1.891 173.640 175.510 0.036 0.000 1.275 3 N CA -0.879 52.190 53.050 0.033 0.000 0.790 3 N CB 0.870 39.393 38.487 0.059 0.000 1.446 3 N HN -0.011 nan 8.380 nan 0.000 0.501 4 D N 0.431 120.858 120.400 0.045 0.000 2.325 4 D HA 0.151 4.801 4.640 0.017 0.000 0.251 4 D C -1.080 175.267 176.300 0.078 0.000 1.196 4 D CA 0.112 54.141 54.000 0.050 0.000 0.866 4 D CB 0.182 41.000 40.800 0.031 0.000 1.101 4 D HN 0.303 nan 8.370 nan 0.000 0.476 5 N N 4.316 123.082 118.700 0.110 0.000 2.354 5 N HA 0.281 5.031 4.740 0.017 0.000 0.287 5 N C -0.976 174.694 175.510 0.266 0.000 1.016 5 N CA -0.584 52.587 53.050 0.201 0.000 0.871 5 N CB 1.978 40.558 38.487 0.155 0.000 1.299 5 N HN 0.481 nan 8.380 nan 0.000 0.482 6 I N 1.277 122.012 120.570 0.275 0.000 2.418 6 I HA 0.315 4.496 4.170 0.017 0.000 0.287 6 I C -0.009 176.218 176.117 0.184 0.000 1.008 6 I CA -0.563 60.861 61.300 0.206 0.000 1.104 6 I CB 1.540 39.605 38.000 0.109 0.000 1.264 6 I HN 0.555 nan 8.210 nan 0.000 0.438 7 E N 7.143 127.393 120.200 0.084 0.000 2.392 7 E HA 0.322 4.682 4.350 0.017 0.000 0.264 7 E C -1.362 175.211 176.600 -0.045 0.000 1.024 7 E CA -0.327 55.965 56.400 -0.180 0.000 0.903 7 E CB 0.874 30.476 29.700 -0.164 0.000 0.963 7 E HN 0.655 nan 8.360 nan 0.000 0.432 8 L N 4.346 125.513 121.223 -0.094 0.000 2.329 8 L HA 0.465 4.816 4.340 0.017 0.000 0.279 8 L C -0.753 176.139 176.870 0.036 0.000 1.014 8 L CA -1.193 53.693 54.840 0.077 0.000 0.814 8 L CB 1.703 43.823 42.059 0.102 0.000 1.257 8 L HN 0.355 nan 8.230 nan 0.000 0.424 9 V N 0.517 120.510 119.914 0.132 0.000 2.547 9 V HA 0.308 4.439 4.120 0.017 0.000 0.299 9 V C -0.415 175.759 176.094 0.133 0.000 1.040 9 V CA -0.720 61.646 62.300 0.110 0.000 0.913 9 V CB 2.034 33.949 31.823 0.154 0.000 0.992 9 V HN 0.824 nan 8.190 nan 0.000 0.449 10 D N 1.717 122.173 120.400 0.093 0.000 2.253 10 D HA 0.430 5.080 4.640 0.017 0.000 0.249 10 D C -1.047 175.381 176.300 0.213 0.000 1.049 10 D CA -0.327 53.737 54.000 0.106 0.000 0.929 10 D CB 1.500 42.325 40.800 0.042 0.000 1.176 10 D HN 0.427 nan 8.370 nan 0.000 0.437 11 F N 2.473 122.430 119.950 0.012 0.000 2.824 11 F HA 0.220 4.759 4.527 0.020 0.000 0.375 11 F C -0.423 175.398 175.800 0.034 0.000 1.190 11 F CA -0.368 57.662 58.000 0.050 0.000 1.180 11 F CB 0.315 39.331 39.000 0.028 0.000 1.477 11 F HN 0.604 nan 8.300 nan 0.000 0.542 12 Q N 2.664 122.362 119.800 -0.171 0.000 2.481 12 Q HA -0.347 4.004 4.340 0.017 0.000 0.272 12 Q C 0.299 176.157 176.000 -0.236 0.000 1.157 12 Q CA 0.940 56.507 55.803 -0.393 0.000 0.935 12 Q CB -1.588 26.829 28.738 -0.535 0.000 1.338 12 Q HN 0.819 nan 8.270 nan 0.000 0.494 13 N N -1.257 117.410 118.700 -0.056 0.000 2.725 13 N HA -0.220 4.531 4.740 0.017 0.000 0.249 13 N C 0.114 175.642 175.510 0.030 0.000 1.103 13 N CA 1.590 54.642 53.050 0.003 0.000 0.707 13 N CB -0.390 38.090 38.487 -0.013 0.000 1.043 13 N HN 0.584 nan 8.380 nan 0.000 0.553 14 I N -3.050 117.553 120.570 0.054 0.000 3.393 14 I HA 0.294 4.474 4.170 0.017 0.000 0.250 14 I C 0.942 177.104 176.117 0.076 0.000 1.122 14 I CA 0.510 61.858 61.300 0.080 0.000 1.484 14 I CB -0.766 37.302 38.000 0.112 0.000 1.468 14 I HN 0.146 nan 8.210 nan 0.000 0.461 15 M N 1.169 120.808 119.600 0.065 0.000 2.716 15 M HA 0.594 5.085 4.480 0.017 0.000 0.307 15 M C -1.360 174.841 176.300 -0.165 0.000 1.223 15 M CA -1.308 53.923 55.300 -0.115 0.000 0.871 15 M CB 2.202 34.635 32.600 -0.278 0.000 1.739 15 M HN 0.151 nan 8.290 nan 0.000 0.475 16 F N 0.354 120.022 119.950 -0.469 0.000 2.603 16 F HA 0.839 5.378 4.527 0.019 0.000 0.317 16 F C -2.067 173.366 175.800 -0.612 0.000 1.066 16 F CA -1.013 56.704 58.000 -0.472 0.000 0.941 16 F CB 1.161 40.035 39.000 -0.210 0.000 1.291 16 F HN 0.562 nan 8.300 nan 0.000 0.472 17 Y N 0.237 120.569 120.300 0.055 0.000 2.570 17 Y HA 0.787 5.350 4.550 0.021 0.000 0.345 17 Y C 0.261 176.244 175.900 0.138 0.000 1.014 17 Y CA -1.475 56.610 58.100 -0.025 0.000 1.063 17 Y CB 2.666 41.119 38.460 -0.012 0.000 1.272 17 Y HN 1.010 nan 8.280 nan 0.000 0.477 18 G N 0.583 109.568 108.800 0.308 0.000 2.667 18 G HA2 0.450 4.420 3.960 0.017 0.000 0.298 18 G HA3 0.450 4.420 3.960 0.017 0.000 0.298 18 G C -2.010 173.047 174.900 0.262 0.000 1.377 18 G CA -0.726 44.530 45.100 0.260 0.000 0.964 18 G HN 0.416 nan 8.290 nan 0.000 0.493 19 D N 0.107 120.632 120.400 0.209 0.000 2.210 19 D HA 0.697 5.348 4.640 0.017 0.000 0.249 19 D C 0.268 176.729 176.300 0.269 0.000 1.062 19 D CA 0.340 54.474 54.000 0.224 0.000 0.891 19 D CB 1.976 42.849 40.800 0.122 0.000 1.186 19 D HN 0.650 nan 8.370 nan 0.000 0.432 20 A N 1.720 124.794 122.820 0.423 0.000 2.593 20 A HA 0.667 4.998 4.320 0.017 0.000 0.290 20 A C -0.994 176.839 177.584 0.414 0.000 1.126 20 A CA -0.729 51.494 52.037 0.311 0.000 0.695 20 A CB 1.339 20.411 19.000 0.120 0.000 1.290 20 A HN 0.377 nan 8.150 nan 0.000 0.414 21 E N -0.785 119.576 120.200 0.268 0.000 2.244 21 E HA 0.666 5.026 4.350 0.017 0.000 0.266 21 E C -1.160 175.590 176.600 0.250 0.000 0.914 21 E CA -0.548 56.026 56.400 0.290 0.000 0.794 21 E CB 2.144 31.941 29.700 0.161 0.000 1.210 21 E HN 0.423 nan 8.360 nan 0.000 0.414 22 V N 1.034 121.150 119.914 0.337 0.000 2.709 22 V HA 0.899 5.029 4.120 0.017 0.000 0.308 22 V C 0.021 176.279 176.094 0.273 0.000 1.062 22 V CA -0.205 62.158 62.300 0.105 0.000 0.901 22 V CB 1.573 33.208 31.823 -0.313 0.000 1.003 22 V HN 0.825 nan 8.190 nan 0.000 0.425 23 G N 3.167 112.101 108.800 0.223 0.000 2.784 23 G HA2 -0.090 3.880 3.960 0.017 0.000 0.686 23 G HA3 -0.090 3.880 3.960 0.017 0.000 0.686 23 G C 0.145 175.158 174.900 0.190 0.000 1.156 23 G CA -0.030 45.249 45.100 0.298 0.000 0.757 23 G HN 1.008 nan 8.290 nan 0.000 0.642 24 D N -0.100 120.401 120.400 0.169 0.000 2.378 24 D HA -0.111 4.539 4.640 0.017 0.000 0.222 24 D C 1.294 177.651 176.300 0.094 0.000 0.980 24 D CA 1.174 55.245 54.000 0.118 0.000 0.907 24 D CB -0.257 40.608 40.800 0.108 0.000 0.899 24 D HN 0.762 nan 8.370 nan 0.000 0.527 25 N N -0.408 118.352 118.700 0.100 0.000 2.270 25 N HA -0.077 4.673 4.740 0.017 0.000 0.198 25 N C -0.318 175.231 175.510 0.065 0.000 1.117 25 N CA -0.382 52.709 53.050 0.068 0.000 0.845 25 N CB 0.114 38.630 38.487 0.049 0.000 0.980 25 N HN -0.121 nan 8.380 nan 0.000 0.486 26 Q N 0.232 120.087 119.800 0.092 0.000 2.453 26 Q HA -0.224 4.126 4.340 0.017 0.000 0.330 26 Q C -1.052 174.986 176.000 0.063 0.000 1.417 26 Q CA 0.843 56.698 55.803 0.088 0.000 0.902 26 Q CB -2.035 26.738 28.738 0.060 0.000 1.154 26 Q HN 0.722 nan 8.270 nan 0.000 0.395 27 Q N 1.914 121.775 119.800 0.102 0.000 2.289 27 Q HA 0.211 4.562 4.340 0.017 0.000 0.273 27 Q C -1.875 174.021 176.000 -0.173 0.000 1.029 27 Q CA -1.066 54.722 55.803 -0.026 0.000 0.896 27 Q CB 0.516 29.314 28.738 0.101 0.000 1.182 27 Q HN 0.198 nan 8.270 nan 0.000 0.385 28 P HA 0.239 nan 4.420 nan 0.000 0.284 28 P C -1.178 175.704 177.300 -0.697 0.000 1.253 28 P CA -0.132 62.807 63.100 -0.268 0.000 0.800 28 P CB 0.719 32.361 31.700 -0.097 0.000 0.961 29 F N -0.712 119.232 119.950 -0.011 0.000 2.588 29 F HA 0.351 4.882 4.527 0.006 0.000 0.310 29 F C 0.561 176.091 175.800 -0.450 0.000 1.082 29 F CA -0.499 57.305 58.000 -0.327 0.000 0.929 29 F CB 1.836 40.452 39.000 -0.640 0.000 1.254 29 F HN 0.039 nan 8.300 nan 0.000 0.455 30 T N 2.937 117.251 114.554 -0.399 0.000 2.767 30 T HA 0.576 4.937 4.350 0.017 0.000 0.288 30 T C -1.017 173.414 174.700 -0.449 0.000 0.963 30 T CA -0.183 61.720 62.100 -0.329 0.000 1.019 30 T CB 0.121 68.789 68.868 -0.333 0.000 0.923 30 T HN 0.205 nan 8.240 nan 0.000 0.468 31 F N 1.638 121.563 119.950 -0.040 0.000 2.546 31 F HA 0.534 5.070 4.527 0.015 0.000 0.320 31 F C 0.426 176.180 175.800 -0.076 0.000 1.076 31 F CA -1.359 56.588 58.000 -0.089 0.000 0.928 31 F CB 1.122 40.062 39.000 -0.100 0.000 1.189 31 F HN 0.373 nan 8.300 nan 0.000 0.465 32 I N 4.121 124.671 120.570 -0.033 0.000 2.517 32 I HA 0.065 4.246 4.170 0.017 0.000 0.285 32 I C -0.524 175.516 176.117 -0.129 0.000 1.106 32 I CA 0.008 61.188 61.300 -0.200 0.000 1.402 32 I CB 0.334 38.065 38.000 -0.448 0.000 1.399 32 I HN 0.298 nan 8.210 nan 0.000 0.535 33 L N 6.831 127.959 121.223 -0.159 0.000 2.261 33 L HA 0.286 4.636 4.340 0.017 0.000 0.289 33 L C -0.330 176.490 176.870 -0.083 0.000 1.059 33 L CA -0.107 54.712 54.840 -0.034 0.000 0.816 33 L CB 0.445 42.638 42.059 0.224 0.000 1.191 33 L HN 0.525 nan 8.230 nan 0.000 0.431 34 D N 1.478 121.852 120.400 -0.043 0.000 2.420 34 D HA 0.101 4.751 4.640 0.017 0.000 0.255 34 D C 1.123 177.466 176.300 0.073 0.000 1.185 34 D CA -0.429 53.561 54.000 -0.017 0.000 0.904 34 D CB 1.350 42.164 40.800 0.024 0.000 1.102 34 D HN 0.540 nan 8.370 nan 0.000 0.534 35 T N -0.209 114.384 114.554 0.065 0.000 3.155 35 T HA 0.049 4.409 4.350 0.017 0.000 0.264 35 T C 1.583 176.495 174.700 0.354 0.000 1.160 35 T CA 0.559 62.778 62.100 0.198 0.000 1.075 35 T CB 0.047 68.911 68.868 -0.006 0.000 0.921 35 T HN 0.300 nan 8.240 nan 0.000 0.533 36 G N -0.315 108.653 108.800 0.279 0.000 3.042 36 G HA2 0.396 4.367 3.960 0.017 0.000 0.212 36 G HA3 0.396 4.367 3.960 0.017 0.000 0.212 36 G C 0.291 175.397 174.900 0.343 0.000 1.166 36 G CA -0.305 45.026 45.100 0.385 0.000 0.767 36 G HN 0.514 nan 8.290 nan 0.000 0.546 37 S N -1.837 114.022 115.700 0.265 0.000 2.667 37 S HA 0.677 5.158 4.470 0.017 0.000 0.292 37 S C 0.082 174.787 174.600 0.175 0.000 1.126 37 S CA 0.157 58.497 58.200 0.232 0.000 0.881 37 S CB 1.893 65.313 63.200 0.366 0.000 1.132 37 S HN 0.376 nan 8.310 nan 0.000 0.492 38 A N 1.840 124.746 122.820 0.143 0.000 2.624 38 A HA 0.444 4.775 4.320 0.017 0.000 0.287 38 A C -0.113 177.567 177.584 0.160 0.000 1.087 38 A CA -0.322 51.797 52.037 0.137 0.000 0.964 38 A CB 0.004 19.062 19.000 0.096 0.000 1.231 38 A HN 0.591 nan 8.150 nan 0.000 0.551 39 N N -0.153 118.665 118.700 0.196 0.000 2.265 39 N HA 0.514 5.264 4.740 0.017 0.000 0.300 39 N C -1.817 173.851 175.510 0.262 0.000 1.148 39 N CA -0.448 52.748 53.050 0.242 0.000 0.772 39 N CB 2.337 40.973 38.487 0.248 0.000 1.434 39 N HN 0.200 nan 8.380 nan 0.000 0.481 40 L N 2.745 124.139 121.223 0.285 0.000 2.307 40 L HA 0.605 4.956 4.340 0.017 0.000 0.284 40 L C -1.038 176.047 176.870 0.358 0.000 1.023 40 L CA -0.618 54.347 54.840 0.208 0.000 0.810 40 L CB 0.547 42.716 42.059 0.183 0.000 1.231 40 L HN 0.512 nan 8.230 nan 0.000 0.423 41 W N 6.214 127.618 121.300 0.174 0.000 3.022 41 W HA 0.728 5.393 4.660 0.008 0.000 0.335 41 W C -1.869 174.719 176.519 0.116 0.000 1.133 41 W CA -1.189 56.234 57.345 0.131 0.000 1.219 41 W CB 0.858 30.337 29.460 0.033 0.000 1.409 41 W HN 0.561 nan 8.180 nan 0.000 0.507 42 V N 0.143 120.219 119.914 0.270 0.000 2.823 42 V HA 0.672 4.802 4.120 0.017 0.000 0.312 42 V C -2.464 173.772 176.094 0.236 0.000 1.072 42 V CA -2.989 59.305 62.300 -0.010 0.000 0.937 42 V CB 1.887 33.306 31.823 -0.674 0.000 1.013 42 V HN 0.390 nan 8.190 nan 0.000 0.430 43 P HA 0.206 nan 4.420 nan 0.000 0.271 43 P C -0.250 177.188 177.300 0.230 0.000 1.216 43 P CA 0.399 63.666 63.100 0.278 0.000 0.771 43 P CB 1.420 33.327 31.700 0.345 0.000 0.864 44 S N 1.291 117.095 115.700 0.173 0.000 2.654 44 S HA 0.233 4.713 4.470 0.017 0.000 0.283 44 S C 1.550 176.244 174.600 0.156 0.000 1.180 44 S CA -0.754 57.564 58.200 0.197 0.000 1.021 44 S CB 0.599 63.878 63.200 0.132 0.000 1.018 44 S HN 0.293 nan 8.310 nan 0.000 0.532 45 V N 2.386 122.378 119.914 0.131 0.000 2.688 45 V HA -0.045 4.086 4.120 0.017 0.000 0.256 45 V C 1.631 177.772 176.094 0.079 0.000 1.084 45 V CA 1.463 63.811 62.300 0.081 0.000 1.103 45 V CB -0.940 30.901 31.823 0.030 0.000 0.688 45 V HN 0.817 nan 8.190 nan 0.000 0.480 46 K N -0.194 120.271 120.400 0.108 0.000 2.487 46 K HA 0.160 4.490 4.320 0.017 0.000 0.192 46 K C 0.922 177.578 176.600 0.094 0.000 1.027 46 K CA 0.367 56.721 56.287 0.112 0.000 1.054 46 K CB -0.147 32.461 32.500 0.181 0.000 0.824 46 K HN 0.583 nan 8.250 nan 0.000 0.510 47 c N 2.760 121.410 118.600 0.083 0.000 2.596 47 c HA 0.006 4.587 4.570 0.017 0.000 0.414 47 c C 1.998 176.118 174.090 0.049 0.000 1.396 47 c CA 0.415 56.780 56.329 0.059 0.000 1.698 47 c CB -0.186 42.366 42.510 0.069 0.000 2.572 47 c HN 0.614 nan 8.230 nan 0.000 0.604 48 T N 1.066 115.641 114.554 0.035 0.000 3.001 48 T HA 0.162 4.522 4.350 0.017 0.000 0.251 48 T C 0.583 175.299 174.700 0.027 0.000 1.040 48 T CA 0.522 62.639 62.100 0.029 0.000 0.985 48 T CB -0.355 68.526 68.868 0.022 0.000 1.011 48 T HN 0.838 nan 8.240 nan 0.000 0.509 49 T N -0.296 114.275 114.554 0.028 0.000 2.849 49 T HA 0.732 5.093 4.350 0.017 0.000 0.284 49 T C 1.668 176.399 174.700 0.051 0.000 1.004 49 T CA -0.270 61.850 62.100 0.033 0.000 1.021 49 T CB 1.353 70.236 68.868 0.025 0.000 1.013 49 T HN 0.135 nan 8.240 nan 0.000 0.527 50 A N 1.150 124.000 122.820 0.050 0.000 1.930 50 A HA 0.202 4.533 4.320 0.017 0.000 0.217 50 A C 2.481 180.101 177.584 0.059 0.000 1.175 50 A CA 1.481 53.545 52.037 0.045 0.000 0.627 50 A CB -1.641 17.381 19.000 0.036 0.000 0.815 50 A HN 1.088 nan 8.150 nan 0.000 0.443 51 G N -0.791 108.074 108.800 0.109 0.000 2.475 51 G HA2 -0.314 3.656 3.960 0.017 0.000 0.220 51 G HA3 -0.314 3.656 3.960 0.017 0.000 0.220 51 G C 1.477 176.439 174.900 0.103 0.000 1.125 51 G CA 1.347 46.540 45.100 0.155 0.000 0.755 51 G HN 0.518 nan 8.290 nan 0.000 0.565 52 c N 0.220 118.913 118.600 0.155 0.000 2.437 52 c HA 0.180 4.760 4.570 0.017 0.000 0.283 52 c C 2.823 176.944 174.090 0.052 0.000 1.424 52 c CA 0.090 56.502 56.329 0.139 0.000 1.782 52 c CB -1.038 41.555 42.510 0.140 0.000 1.833 52 c HN 0.453 nan 8.230 nan 0.000 0.532 53 L N 0.893 122.130 121.223 0.023 0.000 2.083 53 L HA -0.113 4.237 4.340 0.017 0.000 0.209 53 L C 2.577 179.441 176.870 -0.011 0.000 1.083 53 L CA 2.040 56.886 54.840 0.009 0.000 0.752 53 L CB -0.702 41.358 42.059 0.003 0.000 0.899 53 L HN 0.490 nan 8.230 nan 0.000 0.433 54 T N -4.183 110.343 114.554 -0.048 0.000 3.122 54 T HA 0.135 4.495 4.350 0.017 0.000 0.250 54 T C 0.667 175.326 174.700 -0.068 0.000 1.067 54 T CA -0.406 61.657 62.100 -0.062 0.000 0.966 54 T CB 0.088 68.897 68.868 -0.098 0.000 1.002 54 T HN -0.083 nan 8.240 nan 0.000 0.542 55 K N 1.612 121.984 120.400 -0.048 0.000 2.087 55 K HA 0.341 4.671 4.320 0.017 0.000 0.255 55 K C -0.499 176.196 176.600 0.158 0.000 0.988 55 K CA -0.775 55.491 56.287 -0.035 0.000 0.915 55 K CB 0.463 32.937 32.500 -0.043 0.000 1.043 55 K HN 0.256 nan 8.250 nan 0.000 0.457 56 H N 1.285 120.329 119.070 -0.043 0.000 2.975 56 H HA 0.150 4.716 4.556 0.017 0.000 0.303 56 H C -0.211 175.254 175.328 0.228 0.000 1.023 56 H CA 0.088 56.115 56.048 -0.035 0.000 1.473 56 H CB -0.175 29.419 29.762 -0.280 0.000 1.498 56 H HN 0.157 nan 8.280 nan 0.000 0.549 57 L N 4.652 126.049 121.223 0.290 0.000 2.305 57 L HA 0.209 4.559 4.340 0.017 0.000 0.284 57 L C -0.135 176.971 176.870 0.392 0.000 1.013 57 L CA -1.016 54.021 54.840 0.329 0.000 0.819 57 L CB 0.895 43.054 42.059 0.167 0.000 1.227 57 L HN 0.580 nan 8.230 nan 0.000 0.417 58 Y N 3.565 124.100 120.300 0.392 0.000 2.526 58 Y HA 0.059 4.634 4.550 0.041 0.000 0.330 58 Y C -0.089 175.918 175.900 0.178 0.000 1.156 58 Y CA 0.158 58.476 58.100 0.362 0.000 1.419 58 Y CB 0.653 39.226 38.460 0.188 0.000 1.250 58 Y HN 0.487 nan 8.280 nan 0.000 0.540 59 D N 4.258 124.292 120.400 -0.610 0.000 2.440 59 D HA 0.101 4.751 4.640 0.017 0.000 0.252 59 D C 0.541 176.371 176.300 -0.785 0.000 1.180 59 D CA -0.048 53.635 54.000 -0.528 0.000 0.894 59 D CB 1.197 41.860 40.800 -0.228 0.000 1.111 59 D HN 0.696 nan 8.370 nan 0.000 0.544 60 S N 1.603 116.765 115.700 -0.896 0.000 2.419 60 S HA -0.202 4.279 4.470 0.017 0.000 0.233 60 S C 1.812 176.159 174.600 -0.422 0.000 1.016 60 S CA 1.181 58.930 58.200 -0.751 0.000 0.974 60 S CB -0.355 62.180 63.200 -1.108 0.000 0.786 60 S HN 0.394 nan 8.310 nan 0.000 0.492 61 S N 1.399 116.922 115.700 -0.295 0.000 2.547 61 S HA 0.081 4.562 4.470 0.017 0.000 0.235 61 S C 1.403 175.957 174.600 -0.077 0.000 0.980 61 S CA 0.203 58.325 58.200 -0.129 0.000 0.941 61 S CB -0.287 62.857 63.200 -0.094 0.000 0.763 61 S HN 0.394 nan 8.310 nan 0.000 0.532 62 K N 1.248 121.585 120.400 -0.106 0.000 2.374 62 K HA 0.281 4.612 4.320 0.017 0.000 0.196 62 K C 0.328 176.937 176.600 0.015 0.000 1.023 62 K CA 0.104 56.364 56.287 -0.045 0.000 1.103 62 K CB 0.388 32.850 32.500 -0.064 0.000 0.848 62 K HN 0.365 nan 8.250 nan 0.000 0.528 63 S N 1.191 116.923 115.700 0.052 0.000 2.566 63 S HA 0.212 4.692 4.470 0.017 0.000 0.324 63 S C 1.007 175.708 174.600 0.168 0.000 1.081 63 S CA -0.780 57.502 58.200 0.137 0.000 1.105 63 S CB 0.944 64.284 63.200 0.234 0.000 0.981 63 S HN 0.300 nan 8.310 nan 0.000 0.464 64 R N 2.716 123.294 120.500 0.130 0.000 2.200 64 R HA -0.068 4.282 4.340 0.017 0.000 0.234 64 R C 1.349 177.739 176.300 0.149 0.000 1.127 64 R CA 2.116 58.291 56.100 0.124 0.000 0.989 64 R CB -1.294 29.058 30.300 0.086 0.000 0.869 64 R HN 0.594 nan 8.270 nan 0.000 0.459 65 T N -2.979 111.679 114.554 0.174 0.000 3.129 65 T HA -0.011 4.350 4.350 0.017 0.000 0.251 65 T C 0.276 175.115 174.700 0.233 0.000 1.117 65 T CA -0.478 61.724 62.100 0.171 0.000 1.034 65 T CB -0.323 68.638 68.868 0.154 0.000 0.968 65 T HN 0.316 nan 8.240 nan 0.000 0.526 66 Y N 2.617 123.020 120.300 0.171 0.000 2.578 66 Y HA 0.331 4.921 4.550 0.067 0.000 0.339 66 Y C 0.189 176.183 175.900 0.156 0.000 1.231 66 Y CA -0.978 57.252 58.100 0.216 0.000 1.461 66 Y CB 0.366 38.967 38.460 0.235 0.000 1.323 66 Y HN 0.255 nan 8.280 nan 0.000 0.590 67 E N 5.747 125.599 120.200 -0.580 0.000 2.302 67 E HA 0.202 4.563 4.350 0.017 0.000 0.263 67 E C -1.343 174.791 176.600 -0.777 0.000 0.897 67 E CA -0.931 55.142 56.400 -0.545 0.000 0.809 67 E CB 0.860 30.447 29.700 -0.188 0.000 1.270 67 E HN 0.693 nan 8.360 nan 0.000 0.410 68 K N 3.204 123.141 120.400 -0.772 0.000 2.440 68 K HA -0.055 4.276 4.320 0.017 0.000 0.270 68 K C -0.214 176.298 176.600 -0.148 0.000 0.980 68 K CA 0.755 56.811 56.287 -0.386 0.000 0.953 68 K CB 0.697 33.109 32.500 -0.146 0.000 0.925 68 K HN 0.582 nan 8.250 nan 0.000 0.497 69 D N 1.077 121.476 120.400 -0.001 0.000 2.887 69 D HA 0.110 4.760 4.640 0.017 0.000 0.162 69 D C 0.829 177.170 176.300 0.068 0.000 1.495 69 D CA 1.067 55.085 54.000 0.030 0.000 1.531 69 D CB -0.026 40.809 40.800 0.057 0.000 1.459 69 D HN 0.739 nan 8.370 nan 0.000 0.256 70 G N 0.452 109.348 108.800 0.159 0.000 2.217 70 G HA2 -0.227 3.743 3.960 0.017 0.000 0.246 70 G HA3 -0.227 3.743 3.960 0.017 0.000 0.246 70 G C 0.388 175.347 174.900 0.099 0.000 0.990 70 G CA 0.709 45.841 45.100 0.053 0.000 0.627 70 G HN 0.493 nan 8.290 nan 0.000 0.522 71 T N 2.610 117.263 114.554 0.165 0.000 2.871 71 T HA 0.344 4.705 4.350 0.017 0.000 0.296 71 T C 0.744 175.521 174.700 0.128 0.000 0.998 71 T CA 0.599 62.793 62.100 0.158 0.000 1.162 71 T CB 0.726 69.746 68.868 0.253 0.000 0.947 71 T HN 0.466 nan 8.240 nan 0.000 0.536 72 K N 1.899 122.331 120.400 0.055 0.000 2.382 72 K HA 0.456 4.787 4.320 0.017 0.000 0.275 72 K C -0.360 176.186 176.600 -0.089 0.000 1.009 72 K CA -0.378 55.908 56.287 -0.001 0.000 0.970 72 K CB 0.800 33.297 32.500 -0.005 0.000 0.934 72 K HN 0.322 nan 8.250 nan 0.000 0.479 73 V N 2.143 121.939 119.914 -0.196 0.000 2.851 73 V HA 0.207 4.338 4.120 0.017 0.000 0.307 73 V C -1.582 174.356 176.094 -0.260 0.000 1.129 73 V CA -0.618 61.508 62.300 -0.289 0.000 0.932 73 V CB 2.005 33.437 31.823 -0.651 0.000 1.024 73 V HN 0.868 nan 8.190 nan 0.000 0.426 74 E N 4.717 124.796 120.200 -0.202 0.000 2.171 74 E HA 0.561 4.921 4.350 0.017 0.000 0.271 74 E C -1.129 175.342 176.600 -0.215 0.000 0.916 74 E CA -0.950 55.331 56.400 -0.198 0.000 0.774 74 E CB 1.774 31.395 29.700 -0.131 0.000 1.128 74 E HN 0.668 nan 8.360 nan 0.000 0.403 75 M N 4.654 124.091 119.600 -0.271 0.000 2.066 75 M HA 0.343 4.834 4.480 0.017 0.000 0.340 75 M C -1.590 174.519 176.300 -0.319 0.000 1.053 75 M CA -0.418 54.694 55.300 -0.313 0.000 0.983 75 M CB 0.778 33.165 32.600 -0.354 0.000 1.520 75 M HN 0.281 nan 8.290 nan 0.000 0.428 76 N N 4.693 123.205 118.700 -0.314 0.000 2.408 76 N HA 0.360 5.111 4.740 0.017 0.000 0.280 76 N C -1.494 173.843 175.510 -0.289 0.000 1.002 76 N CA -0.111 52.832 53.050 -0.178 0.000 0.907 76 N CB 1.140 39.588 38.487 -0.065 0.000 1.161 76 N HN 0.554 nan 8.380 nan 0.000 0.488 77 Y N -0.306 120.100 120.300 0.177 0.000 2.631 77 Y HA 0.248 4.807 4.550 0.015 0.000 0.328 77 Y C 1.753 177.745 175.900 0.153 0.000 1.118 77 Y CA -0.965 57.252 58.100 0.195 0.000 1.206 77 Y CB 0.542 39.157 38.460 0.258 0.000 1.337 77 Y HN 0.099 nan 8.280 nan 0.000 0.515 78 V N 0.266 120.376 119.914 0.326 0.000 2.287 78 V HA -0.231 3.899 4.120 0.017 0.000 0.248 78 V C 1.368 177.552 176.094 0.150 0.000 1.053 78 V CA 2.486 64.916 62.300 0.215 0.000 1.027 78 V CB -0.634 31.316 31.823 0.211 0.000 0.646 78 V HN 0.821 nan 8.190 nan 0.000 0.447 79 S N -1.056 114.724 115.700 0.135 0.000 2.562 79 S HA 0.613 5.094 4.470 0.017 0.000 0.246 79 S C 0.210 174.805 174.600 -0.008 0.000 1.056 79 S CA 0.216 58.445 58.200 0.048 0.000 1.042 79 S CB 0.528 63.734 63.200 0.010 0.000 0.822 79 S HN 0.866 nan 8.310 nan 0.000 0.465 80 G N -0.199 108.678 108.800 0.130 0.000 2.313 80 G HA2 0.463 4.434 3.960 0.017 0.000 0.296 80 G HA3 0.463 4.434 3.960 0.017 0.000 0.296 80 G C -1.509 173.697 174.900 0.510 0.000 1.356 80 G CA -0.537 44.689 45.100 0.210 0.000 0.833 80 G HN 0.236 nan 8.290 nan 0.000 0.552 81 T N -0.409 114.460 114.554 0.525 0.000 2.933 81 T HA 0.758 5.119 4.350 0.017 0.000 0.305 81 T C -0.591 174.111 174.700 0.003 0.000 1.092 81 T CA 0.010 62.259 62.100 0.248 0.000 1.008 81 T CB 1.683 70.606 68.868 0.091 0.000 1.102 81 T HN 1.855 nan 8.240 nan 0.000 0.469 82 V N -0.000 119.734 119.914 -0.298 0.000 3.049 82 V HA 1.031 5.161 4.120 0.017 0.000 0.309 82 V C -0.572 175.233 176.094 -0.481 0.000 1.148 82 V CA -0.892 61.056 62.300 -0.586 0.000 0.990 82 V CB 1.893 32.960 31.823 -1.261 0.000 1.039 82 V HN 1.067 nan 8.190 nan 0.000 0.430 83 S N 1.418 116.872 115.700 -0.409 0.000 2.632 83 S HA 1.084 5.564 4.470 0.017 0.000 0.289 83 S C -0.011 174.412 174.600 -0.296 0.000 1.115 83 S CA -0.011 58.000 58.200 -0.315 0.000 0.889 83 S CB 1.753 64.835 63.200 -0.197 0.000 1.116 83 S HN 2.541 nan 8.310 nan 0.000 0.486 84 G N 0.172 108.823 108.800 -0.249 0.000 2.512 84 G HA2 0.464 4.434 3.960 0.017 0.000 0.181 84 G HA3 0.464 4.434 3.960 0.017 0.000 0.181 84 G C -1.667 173.155 174.900 -0.129 0.000 1.173 84 G CA -0.177 44.806 45.100 -0.196 0.000 0.988 84 G HN 1.527 nan 8.290 nan 0.000 0.485 85 F N -1.176 118.645 119.950 -0.215 0.000 2.613 85 F HA 0.854 5.356 4.527 -0.041 0.000 0.314 85 F C -0.718 174.920 175.800 -0.270 0.000 1.075 85 F CA -1.989 55.875 58.000 -0.226 0.000 0.945 85 F CB 0.977 39.924 39.000 -0.089 0.000 1.310 85 F HN 0.420 nan 8.300 nan 0.000 0.467 86 F N 1.199 121.179 119.950 0.050 0.000 2.450 86 F HA 0.529 5.066 4.527 0.016 0.000 0.339 86 F C 0.659 176.419 175.800 -0.068 0.000 1.146 86 F CA 0.557 58.489 58.000 -0.113 0.000 1.267 86 F CB 1.138 40.082 39.000 -0.093 0.000 1.178 86 F HN 0.614 nan 8.300 nan 0.000 0.585 87 S N 1.250 116.874 115.700 -0.128 0.000 2.625 87 S HA 0.463 4.944 4.470 0.017 0.000 0.271 87 S C -1.373 173.020 174.600 -0.345 0.000 1.161 87 S CA -1.104 56.986 58.200 -0.183 0.000 0.820 87 S CB 2.354 65.433 63.200 -0.201 0.000 1.137 87 S HN 0.510 nan 8.310 nan 0.000 0.470 88 K N 0.949 121.324 120.400 -0.042 0.000 2.427 88 K HA 0.677 5.008 4.320 0.017 0.000 0.252 88 K C -2.055 174.783 176.600 0.396 0.000 0.931 88 K CA -0.421 55.952 56.287 0.143 0.000 0.793 88 K CB 1.522 34.028 32.500 0.010 0.000 1.211 88 K HN 0.643 nan 8.250 nan 0.000 0.426 89 D N 2.291 122.996 120.400 0.508 0.000 2.710 89 D HA 0.153 4.803 4.640 0.017 0.000 0.276 89 D C -1.603 174.847 176.300 0.250 0.000 1.267 89 D CA -0.614 53.633 54.000 0.412 0.000 0.772 89 D CB 1.216 42.349 40.800 0.554 0.000 1.299 89 D HN 0.408 nan 8.370 nan 0.000 0.421 90 L N 1.335 122.671 121.223 0.188 0.000 2.513 90 L HA 0.254 4.604 4.340 0.017 0.000 0.272 90 L C -0.597 176.306 176.870 0.055 0.000 1.187 90 L CA 0.442 55.353 54.840 0.118 0.000 0.895 90 L CB 0.395 42.520 42.059 0.109 0.000 1.147 90 L HN 0.166 nan 8.230 nan 0.000 0.483 91 V N 4.484 124.411 119.914 0.021 0.000 2.459 91 V HA 0.478 4.608 4.120 0.017 0.000 0.295 91 V C 0.045 176.108 176.094 -0.052 0.000 1.029 91 V CA -0.528 61.736 62.300 -0.059 0.000 0.874 91 V CB 1.875 33.632 31.823 -0.110 0.000 0.985 91 V HN 0.815 nan 8.190 nan 0.000 0.438 92 T N 4.423 118.960 114.554 -0.028 0.000 2.809 92 T HA 0.525 4.885 4.350 0.017 0.000 0.284 92 T C -0.472 174.213 174.700 -0.024 0.000 0.992 92 T CA -0.408 61.684 62.100 -0.014 0.000 0.957 92 T CB 1.359 70.245 68.868 0.030 0.000 0.942 92 T HN 0.642 nan 8.240 nan 0.000 0.439 93 V N 1.318 121.199 119.914 -0.055 0.000 2.376 93 V HA 0.910 5.041 4.120 0.017 0.000 0.287 93 V C 0.833 176.916 176.094 -0.017 0.000 1.015 93 V CA 0.094 62.358 62.300 -0.060 0.000 0.834 93 V CB 0.252 31.988 31.823 -0.144 0.000 1.001 93 V HN 1.102 nan 8.190 nan 0.000 0.428 94 G N 5.441 114.255 108.800 0.023 0.000 2.620 94 G HA2 -0.379 3.591 3.960 0.017 0.000 0.315 94 G HA3 -0.379 3.591 3.960 0.017 0.000 0.315 94 G C 0.664 175.587 174.900 0.038 0.000 1.179 94 G CA 0.900 46.028 45.100 0.047 0.000 0.971 94 G HN 1.746 nan 8.290 nan 0.000 0.544 95 N N 0.977 119.696 118.700 0.031 0.000 2.235 95 N HA 0.307 5.058 4.740 0.017 0.000 0.231 95 N C 0.120 175.639 175.510 0.014 0.000 1.177 95 N CA 0.088 53.154 53.050 0.026 0.000 0.874 95 N CB 0.196 38.701 38.487 0.031 0.000 1.097 95 N HN 0.608 nan 8.380 nan 0.000 0.518 96 L N 1.276 122.500 121.223 0.001 0.000 2.341 96 L HA 0.510 4.861 4.340 0.017 0.000 0.278 96 L C -0.031 176.824 176.870 -0.024 0.000 1.005 96 L CA -0.687 54.146 54.840 -0.012 0.000 0.818 96 L CB 1.907 43.951 42.059 -0.025 0.000 1.259 96 L HN 0.139 nan 8.230 nan 0.000 0.418 97 S N 3.940 119.631 115.700 -0.016 0.000 2.634 97 S HA 0.950 5.431 4.470 0.017 0.000 0.296 97 S C -0.823 173.769 174.600 -0.014 0.000 1.104 97 S CA -0.792 57.399 58.200 -0.016 0.000 0.920 97 S CB 2.425 65.632 63.200 0.011 0.000 1.111 97 S HN 0.666 nan 8.310 nan 0.000 0.493 98 L N -3.023 118.197 121.223 -0.005 0.000 2.612 98 L HA 0.696 5.046 4.340 0.017 0.000 0.256 98 L C -3.451 173.469 176.870 0.084 0.000 0.949 98 L CA -2.318 52.538 54.840 0.026 0.000 0.867 98 L CB 1.471 43.531 42.059 0.001 0.000 1.417 98 L HN 0.355 nan 8.230 nan 0.000 0.414 99 P HA 0.239 nan 4.420 nan 0.000 0.267 99 P C -1.727 175.709 177.300 0.227 0.000 1.205 99 P CA 0.606 63.790 63.100 0.140 0.000 0.765 99 P CB 0.076 31.832 31.700 0.093 0.000 0.828 100 Y N 1.552 121.897 120.300 0.075 0.000 2.519 100 Y HA 0.367 4.927 4.550 0.016 0.000 0.336 100 Y C -0.425 175.589 175.900 0.190 0.000 1.089 100 Y CA -1.260 56.887 58.100 0.079 0.000 1.025 100 Y CB 2.024 40.503 38.460 0.032 0.000 1.318 100 Y HN 0.150 nan 8.280 nan 0.000 0.452 101 K N 5.564 125.702 120.400 -0.436 0.000 2.258 101 K HA 0.558 4.888 4.320 0.017 0.000 0.284 101 K C -1.461 175.077 176.600 -0.105 0.000 1.051 101 K CA -0.193 55.930 56.287 -0.274 0.000 0.923 101 K CB 0.433 32.653 32.500 -0.466 0.000 1.046 101 K HN 0.499 nan 8.250 nan 0.000 0.474 102 F N 2.113 122.070 119.950 0.012 0.000 2.754 102 F HA 0.584 5.114 4.527 0.005 0.000 0.320 102 F C -1.359 174.560 175.800 0.198 0.000 1.156 102 F CA -1.410 56.665 58.000 0.125 0.000 0.950 102 F CB 0.733 39.764 39.000 0.052 0.000 1.388 102 F HN 0.172 nan 8.300 nan 0.000 0.485 103 I N 1.163 121.802 120.570 0.114 0.000 2.404 103 I HA 0.327 4.507 4.170 0.017 0.000 0.293 103 I C -0.807 175.245 176.117 -0.108 0.000 0.992 103 I CA -0.640 60.553 61.300 -0.178 0.000 1.149 103 I CB 1.880 39.775 38.000 -0.174 0.000 1.315 103 I HN 0.591 nan 8.210 nan 0.000 0.446 104 E N 5.176 125.100 120.200 -0.460 0.000 2.046 104 E HA 0.291 4.652 4.350 0.017 0.000 0.279 104 E C -0.965 175.366 176.600 -0.449 0.000 0.989 104 E CA -0.488 55.660 56.400 -0.419 0.000 0.798 104 E CB 1.733 30.969 29.700 -0.773 0.000 1.086 104 E HN 0.287 nan 8.360 nan 0.000 0.399 105 V N 5.746 125.547 119.914 -0.189 0.000 2.488 105 V HA 0.067 4.197 4.120 0.017 0.000 0.277 105 V C 1.149 177.149 176.094 -0.157 0.000 1.046 105 V CA 0.243 62.386 62.300 -0.262 0.000 0.986 105 V CB 0.746 32.329 31.823 -0.400 0.000 0.989 105 V HN 0.652 nan 8.190 nan 0.000 0.475 106 I N -0.098 120.384 120.570 -0.148 0.000 4.139 106 I HA 0.488 4.669 4.170 0.017 0.000 0.335 106 I C 0.183 176.262 176.117 -0.063 0.000 1.327 106 I CA 0.249 61.522 61.300 -0.044 0.000 1.112 106 I CB 0.800 38.828 38.000 0.047 0.000 1.058 106 I HN 0.473 nan 8.210 nan 0.000 0.396 107 D N 1.844 122.160 120.400 -0.139 0.000 2.686 107 D HA 0.265 4.916 4.640 0.017 0.000 0.249 107 D C 0.371 176.538 176.300 -0.223 0.000 1.260 107 D CA -0.060 53.861 54.000 -0.131 0.000 0.910 107 D CB 2.094 42.829 40.800 -0.109 0.000 1.323 107 D HN 0.212 nan 8.370 nan 0.000 0.561 108 T N 0.291 114.742 114.554 -0.173 0.000 3.040 108 T HA 0.104 4.464 4.350 0.017 0.000 0.266 108 T C 1.166 175.826 174.700 -0.066 0.000 1.005 108 T CA -0.304 61.646 62.100 -0.250 0.000 0.906 108 T CB 0.047 68.753 68.868 -0.270 0.000 1.082 108 T HN 0.110 nan 8.240 nan 0.000 0.531 109 N N 2.545 121.231 118.700 -0.022 0.000 2.192 109 N HA -0.049 4.701 4.740 0.017 0.000 0.188 109 N C 1.958 177.506 175.510 0.064 0.000 1.013 109 N CA 1.579 54.648 53.050 0.031 0.000 0.863 109 N CB -0.755 37.741 38.487 0.016 0.000 0.990 109 N HN 0.672 nan 8.380 nan 0.000 0.430 110 G N -2.061 106.773 108.800 0.057 0.000 2.776 110 G HA2 -0.098 3.872 3.960 0.017 0.000 0.209 110 G HA3 -0.098 3.872 3.960 0.017 0.000 0.209 110 G C 0.582 175.656 174.900 0.289 0.000 1.145 110 G CA -0.058 45.117 45.100 0.126 0.000 0.791 110 G HN 0.197 nan 8.290 nan 0.000 0.530 111 F N 0.232 120.166 119.950 -0.027 0.000 2.706 111 F HA 0.372 4.913 4.527 0.024 0.000 0.313 111 F C 0.582 176.435 175.800 0.088 0.000 1.096 111 F CA -0.839 57.172 58.000 0.018 0.000 1.219 111 F CB 0.711 39.650 39.000 -0.102 0.000 1.051 111 F HN -0.058 nan 8.300 nan 0.000 0.568 112 E N 0.984 121.305 120.200 0.201 0.000 2.283 112 E HA 0.253 4.614 4.350 0.017 0.000 0.271 112 E C -1.361 175.294 176.600 0.092 0.000 1.031 112 E CA -1.457 55.036 56.400 0.156 0.000 0.868 112 E CB 0.592 30.372 29.700 0.133 0.000 1.094 112 E HN 0.009 nan 8.360 nan 0.000 0.401 113 P HA 0.039 nan 4.420 nan 0.000 0.240 113 P C 0.984 178.338 177.300 0.089 0.000 1.190 113 P CA 0.434 63.581 63.100 0.078 0.000 0.781 113 P CB 0.336 32.066 31.700 0.050 0.000 0.931 114 T N -0.259 114.348 114.554 0.089 0.000 2.649 114 T HA -0.259 4.101 4.350 0.017 0.000 0.268 114 T C 1.548 176.335 174.700 0.145 0.000 1.036 114 T CA 1.578 63.740 62.100 0.104 0.000 1.157 114 T CB -1.087 67.823 68.868 0.071 0.000 0.861 114 T HN 0.190 nan 8.240 nan 0.000 0.445 115 Y N 1.242 121.569 120.300 0.045 0.000 2.128 115 Y HA -0.245 4.313 4.550 0.012 0.000 0.284 115 Y C 2.769 178.571 175.900 -0.163 0.000 1.154 115 Y CA 1.592 59.658 58.100 -0.057 0.000 1.149 115 Y CB -0.268 38.260 38.460 0.114 0.000 0.976 115 Y HN 0.160 nan 8.280 nan 0.000 0.505 116 T N -0.021 114.499 114.554 -0.057 0.000 2.904 116 T HA -0.104 4.256 4.350 0.017 0.000 0.267 116 T C 1.839 176.450 174.700 -0.148 0.000 1.059 116 T CA 0.990 62.999 62.100 -0.152 0.000 1.137 116 T CB -0.408 68.441 68.868 -0.032 0.000 0.879 116 T HN 0.481 nan 8.240 nan 0.000 0.467 117 A N 0.887 123.660 122.820 -0.078 0.000 2.119 117 A HA 0.250 4.580 4.320 0.017 0.000 0.216 117 A C 1.471 178.999 177.584 -0.094 0.000 1.152 117 A CA 0.336 52.347 52.037 -0.044 0.000 0.708 117 A CB 0.008 19.020 19.000 0.019 0.000 0.805 117 A HN 0.374 nan 8.150 nan 0.000 0.460 118 S N -1.791 113.788 115.700 -0.201 0.000 2.681 118 S HA 0.398 4.878 4.470 0.017 0.000 0.299 118 S C 1.277 175.612 174.600 -0.441 0.000 1.113 118 S CA 0.164 58.200 58.200 -0.274 0.000 1.013 118 S CB 1.577 64.745 63.200 -0.054 0.000 1.076 118 S HN 0.499 nan 8.310 nan 0.000 0.534 119 T N -0.294 113.980 114.554 -0.467 0.000 3.065 119 T HA 0.165 4.525 4.350 0.017 0.000 0.252 119 T C 0.438 174.769 174.700 -0.614 0.000 1.099 119 T CA -0.122 61.691 62.100 -0.478 0.000 1.063 119 T CB -0.583 68.091 68.868 -0.324 0.000 0.948 119 T HN 0.471 nan 8.240 nan 0.000 0.506 120 F N 1.427 120.882 119.950 -0.826 0.000 2.459 120 F HA 0.512 5.050 4.527 0.018 0.000 0.346 120 F C 0.718 176.261 175.800 -0.429 0.000 1.128 120 F CA -1.204 56.359 58.000 -0.728 0.000 1.268 120 F CB 0.486 39.041 39.000 -0.743 0.000 1.161 120 F HN -0.167 nan 8.300 nan 0.000 0.583 121 D N 1.523 121.729 120.400 -0.323 0.000 2.269 121 D HA 0.212 4.863 4.640 0.017 0.000 0.220 121 D C 0.943 177.148 176.300 -0.158 0.000 0.962 121 D CA 1.100 54.971 54.000 -0.216 0.000 0.884 121 D CB 0.298 41.009 40.800 -0.148 0.000 1.023 121 D HN 0.741 nan 8.370 nan 0.000 0.484 122 G N -0.175 108.368 108.800 -0.427 0.000 3.021 122 G HA2 0.655 4.626 3.960 0.017 0.000 0.290 122 G HA3 0.655 4.626 3.960 0.017 0.000 0.290 122 G C -1.372 173.182 174.900 -0.577 0.000 1.291 122 G CA -0.581 43.891 45.100 -1.047 0.000 0.834 122 G HN -0.011 nan 8.290 nan 0.000 0.564 123 I N 0.191 120.215 120.570 -0.911 0.000 2.545 123 I HA 0.458 4.638 4.170 0.017 0.000 0.292 123 I C -1.194 174.813 176.117 -0.184 0.000 1.040 123 I CA -0.657 60.441 61.300 -0.336 0.000 1.068 123 I CB 2.500 40.371 38.000 -0.215 0.000 1.251 123 I HN 0.254 nan 8.210 nan 0.000 0.424 124 L N 5.152 126.274 121.223 -0.169 0.000 2.353 124 L HA 0.635 4.986 4.340 0.017 0.000 0.270 124 L C 0.222 177.017 176.870 -0.125 0.000 1.003 124 L CA -0.240 54.417 54.840 -0.304 0.000 0.862 124 L CB 1.088 42.756 42.059 -0.652 0.000 1.221 124 L HN 0.739 nan 8.230 nan 0.000 0.430 125 G N 3.909 112.704 108.800 -0.009 0.000 2.503 125 G HA2 0.464 4.435 3.960 0.017 0.000 0.257 125 G HA3 0.464 4.435 3.960 0.017 0.000 0.257 125 G C -0.056 174.858 174.900 0.024 0.000 1.214 125 G CA -0.356 44.787 45.100 0.072 0.000 0.839 125 G HN 0.695 nan 8.290 nan 0.000 0.559 126 L N 1.621 122.896 121.223 0.086 0.000 3.573 126 L HA 0.267 4.618 4.340 0.017 0.000 0.335 126 L C 1.368 178.496 176.870 0.430 0.000 1.321 126 L CA -0.298 54.588 54.840 0.076 0.000 1.009 126 L CB 0.451 42.370 42.059 -0.234 0.000 1.417 126 L HN 0.721 nan 8.230 nan 0.000 0.619 127 G N -0.673 108.345 108.800 0.364 0.000 2.582 127 G HA2 0.243 4.214 3.960 0.017 0.000 0.232 127 G HA3 0.243 4.214 3.960 0.017 0.000 0.232 127 G C -1.262 173.776 174.900 0.230 0.000 1.458 127 G CA -0.224 45.096 45.100 0.367 0.000 1.062 127 G HN 0.007 nan 8.290 nan 0.000 0.566 128 W N -0.879 120.430 121.300 0.014 0.000 2.497 128 W HA 0.535 5.206 4.660 0.018 0.000 0.359 128 W C 1.629 178.163 176.519 0.025 0.000 1.131 128 W CA -0.671 56.705 57.345 0.051 0.000 1.280 128 W CB 1.692 31.080 29.460 -0.121 0.000 1.319 128 W HN 0.556 nan 8.180 nan 0.000 0.626 129 K N 0.342 120.909 120.400 0.278 0.000 2.034 129 K HA -0.260 4.070 4.320 0.017 0.000 0.214 129 K C 0.955 177.614 176.600 0.099 0.000 1.051 129 K CA 2.323 58.697 56.287 0.145 0.000 0.931 129 K CB -0.164 32.411 32.500 0.125 0.000 0.715 129 K HN 0.431 nan 8.250 nan 0.000 0.446 130 D N 0.513 120.972 120.400 0.100 0.000 2.378 130 D HA -0.110 4.541 4.640 0.017 0.000 0.222 130 D C 1.545 177.834 176.300 -0.018 0.000 0.980 130 D CA 0.432 54.451 54.000 0.030 0.000 0.907 130 D CB 0.073 40.882 40.800 0.014 0.000 0.899 130 D HN 0.184 nan 8.370 nan 0.000 0.527 131 L N 0.445 121.652 121.223 -0.027 0.000 2.341 131 L HA 0.059 4.410 4.340 0.017 0.000 0.214 131 L C 0.815 177.652 176.870 -0.056 0.000 1.115 131 L CA 0.334 55.101 54.840 -0.123 0.000 0.820 131 L CB -0.306 41.629 42.059 -0.208 0.000 0.944 131 L HN -0.135 nan 8.230 nan 0.000 0.452 132 S N -0.039 115.665 115.700 0.007 0.000 2.592 132 S HA 0.325 4.805 4.470 0.017 0.000 0.271 132 S C 0.092 174.710 174.600 0.031 0.000 1.326 132 S CA -0.728 57.492 58.200 0.035 0.000 1.024 132 S CB 0.593 63.825 63.200 0.054 0.000 0.921 132 S HN 0.078 nan 8.310 nan 0.000 0.527 133 I N 2.269 122.878 120.570 0.065 0.000 2.315 133 I HA 0.485 4.665 4.170 0.017 0.000 0.291 133 I C 1.376 177.612 176.117 0.198 0.000 1.006 133 I CA 0.515 61.875 61.300 0.099 0.000 1.265 133 I CB -0.126 37.922 38.000 0.081 0.000 1.387 133 I HN 1.176 nan 8.210 nan 0.000 0.475 134 G N 4.738 113.602 108.800 0.106 0.000 2.131 134 G HA2 -0.227 3.744 3.960 0.017 0.000 0.201 134 G HA3 -0.227 3.744 3.960 0.017 0.000 0.201 134 G C 0.479 175.295 174.900 -0.141 0.000 1.000 134 G CA 0.307 45.386 45.100 -0.036 0.000 0.680 134 G HN 1.033 nan 8.290 nan 0.000 0.514 135 S N -2.344 113.320 115.700 -0.060 0.000 3.628 135 S HA -0.160 4.321 4.470 0.017 0.000 0.373 135 S C 0.425 174.969 174.600 -0.094 0.000 0.968 135 S CA 1.487 59.650 58.200 -0.062 0.000 1.215 135 S CB -1.329 61.832 63.200 -0.064 0.000 0.912 135 S HN 2.248 nan 8.310 nan 0.000 0.495 136 V N 2.395 122.258 119.914 -0.084 0.000 2.398 136 V HA 0.529 4.660 4.120 0.017 0.000 0.286 136 V C 0.019 176.099 176.094 -0.024 0.000 1.026 136 V CA -0.857 61.370 62.300 -0.121 0.000 0.868 136 V CB 1.546 33.238 31.823 -0.218 0.000 0.982 136 V HN 0.505 nan 8.190 nan 0.000 0.443 137 D N 8.049 128.440 120.400 -0.016 0.000 2.455 137 D HA 0.227 4.877 4.640 0.017 0.000 0.241 137 D C -2.389 173.967 176.300 0.093 0.000 1.138 137 D CA -0.732 53.280 54.000 0.021 0.000 0.877 137 D CB 1.132 41.936 40.800 0.007 0.000 1.187 137 D HN 0.480 nan 8.370 nan 0.000 0.451 138 P HA 0.021 nan 4.420 nan 0.000 0.266 138 P C 1.235 178.473 177.300 -0.104 0.000 1.193 138 P CA -0.095 62.977 63.100 -0.047 0.000 0.770 138 P CB 0.690 32.226 31.700 -0.272 0.000 0.836 139 I N 2.058 122.506 120.570 -0.203 0.000 2.113 139 I HA -0.288 3.893 4.170 0.017 0.000 0.242 139 I C 2.004 177.950 176.117 -0.285 0.000 1.064 139 I CA 1.738 62.766 61.300 -0.452 0.000 1.320 139 I CB -0.471 37.185 38.000 -0.574 0.000 1.028 139 I HN 0.189 nan 8.210 nan 0.000 0.406 140 V N 0.113 119.888 119.914 -0.232 0.000 2.515 140 V HA -0.193 3.937 4.120 0.017 0.000 0.250 140 V C 2.363 178.312 176.094 -0.241 0.000 1.058 140 V CA 1.228 63.438 62.300 -0.150 0.000 1.064 140 V CB -0.281 31.605 31.823 0.104 0.000 0.675 140 V HN 0.250 nan 8.190 nan 0.000 0.461 141 V N -0.369 119.269 119.914 -0.461 0.000 2.343 141 V HA -0.188 3.942 4.120 0.017 0.000 0.247 141 V C 2.634 178.617 176.094 -0.185 0.000 1.051 141 V CA 1.746 63.803 62.300 -0.405 0.000 1.036 141 V CB -0.517 30.988 31.823 -0.530 0.000 0.654 141 V HN 0.526 nan 8.190 nan 0.000 0.451 142 E N 0.041 120.159 120.200 -0.137 0.000 2.077 142 E HA -0.163 4.197 4.350 0.017 0.000 0.193 142 E C 2.251 178.817 176.600 -0.057 0.000 0.989 142 E CA 1.124 57.490 56.400 -0.056 0.000 0.800 142 E CB -0.315 29.392 29.700 0.013 0.000 0.746 142 E HN 0.510 nan 8.360 nan 0.000 0.452 143 L N 0.768 121.941 121.223 -0.084 0.000 2.042 143 L HA -0.241 4.109 4.340 0.017 0.000 0.210 143 L C 2.573 179.420 176.870 -0.038 0.000 1.076 143 L CA 1.433 56.237 54.840 -0.060 0.000 0.749 143 L CB -0.400 41.617 42.059 -0.069 0.000 0.893 143 L HN 0.071 nan 8.230 nan 0.000 0.432 144 K N 0.415 120.787 120.400 -0.046 0.000 2.025 144 K HA -0.133 4.197 4.320 0.017 0.000 0.207 144 K C 1.782 178.372 176.600 -0.018 0.000 1.049 144 K CA 1.478 57.750 56.287 -0.026 0.000 0.933 144 K CB -0.138 32.343 32.500 -0.031 0.000 0.714 144 K HN 0.160 nan 8.250 nan 0.000 0.438 145 N N 0.737 119.421 118.700 -0.026 0.000 2.309 145 N HA -0.106 4.644 4.740 0.017 0.000 0.182 145 N C 0.971 176.477 175.510 -0.006 0.000 1.018 145 N CA 0.979 54.020 53.050 -0.014 0.000 0.876 145 N CB 0.040 38.516 38.487 -0.018 0.000 0.972 145 N HN 0.438 nan 8.380 nan 0.000 0.434 146 Q N 0.337 120.132 119.800 -0.008 0.000 2.320 146 Q HA 0.183 4.533 4.340 0.017 0.000 0.201 146 Q C -0.392 175.608 176.000 -0.000 0.000 0.910 146 Q CA -0.236 55.566 55.803 -0.002 0.000 0.946 146 Q CB 0.230 28.968 28.738 -0.000 0.000 1.062 146 Q HN 0.224 nan 8.270 nan 0.000 0.503 147 N N 0.309 119.008 118.700 -0.001 0.000 2.741 147 N HA -0.216 4.534 4.740 0.017 0.000 0.251 147 N C 0.075 175.586 175.510 0.003 0.000 1.112 147 N CA 1.162 54.213 53.050 0.003 0.000 0.750 147 N CB -0.770 37.720 38.487 0.005 0.000 1.119 147 N HN 0.392 nan 8.380 nan 0.000 0.561 148 K N 0.187 120.586 120.400 -0.002 0.000 2.361 148 K HA 0.177 4.507 4.320 0.017 0.000 0.196 148 K C 1.240 177.840 176.600 0.000 0.000 1.039 148 K CA 0.718 57.004 56.287 -0.002 0.000 1.001 148 K CB 0.399 32.894 32.500 -0.009 0.000 0.795 148 K HN 0.509 nan 8.250 nan 0.000 0.495 149 I N -3.196 117.375 120.570 0.001 0.000 2.969 149 I HA 0.322 4.502 4.170 0.017 0.000 0.307 149 I C 0.157 176.283 176.117 0.016 0.000 1.149 149 I CA -0.865 60.442 61.300 0.011 0.000 1.008 149 I CB 2.186 40.196 38.000 0.016 0.000 1.232 149 I HN -0.272 nan 8.210 nan 0.000 0.435 150 E N 2.303 122.517 120.200 0.023 0.000 2.250 150 E HA 0.108 4.469 4.350 0.017 0.000 0.192 150 E C -0.490 176.130 176.600 0.033 0.000 0.986 150 E CA 0.676 57.091 56.400 0.025 0.000 0.849 150 E CB 0.052 29.767 29.700 0.024 0.000 0.797 150 E HN 0.693 nan 8.360 nan 0.000 0.482 151 N N -0.098 118.628 118.700 0.044 0.000 2.399 151 N HA 0.350 5.101 4.740 0.017 0.000 0.284 151 N C -1.077 174.480 175.510 0.077 0.000 1.025 151 N CA -0.207 52.878 53.050 0.059 0.000 0.885 151 N CB 2.066 40.591 38.487 0.063 0.000 1.339 151 N HN -0.085 nan 8.380 nan 0.000 0.487 152 A N 2.404 125.277 122.820 0.088 0.000 2.981 152 A HA 0.413 4.743 4.320 0.017 0.000 0.280 152 A C -0.536 177.204 177.584 0.260 0.000 1.743 152 A CA 0.117 52.233 52.037 0.132 0.000 1.430 152 A CB -1.225 17.813 19.000 0.063 0.000 1.085 152 A HN 0.594 nan 8.150 nan 0.000 0.597 153 L N -0.953 120.398 121.223 0.214 0.000 2.540 153 L HA 1.010 5.361 4.340 0.017 0.000 0.256 153 L C -0.910 176.056 176.870 0.160 0.000 1.001 153 L CA -1.252 53.665 54.840 0.128 0.000 0.843 153 L CB 1.112 43.194 42.059 0.038 0.000 1.436 153 L HN 0.425 nan 8.230 nan 0.000 0.410 154 F N -1.410 118.534 119.950 -0.010 0.000 2.626 154 F HA 0.982 5.521 4.527 0.020 0.000 0.311 154 F C -0.485 175.260 175.800 -0.093 0.000 1.088 154 F CA -0.109 57.843 58.000 -0.080 0.000 0.949 154 F CB 1.742 40.643 39.000 -0.166 0.000 1.322 154 F HN 0.863 nan 8.300 nan 0.000 0.461 155 T N -1.117 113.473 114.554 0.060 0.000 2.906 155 T HA 0.709 5.070 4.350 0.017 0.000 0.295 155 T C -1.571 173.041 174.700 -0.148 0.000 1.061 155 T CA -0.659 61.386 62.100 -0.092 0.000 1.000 155 T CB 1.720 70.546 68.868 -0.070 0.000 1.103 155 T HN 0.593 nan 8.240 nan 0.000 0.486 156 F N 2.012 121.941 119.950 -0.036 0.000 2.427 156 F HA 0.477 5.014 4.527 0.016 0.000 0.348 156 F C -0.862 174.947 175.800 0.014 0.000 1.125 156 F CA -1.040 56.960 58.000 -0.001 0.000 0.989 156 F CB 1.642 40.668 39.000 0.044 0.000 1.165 156 F HN 0.701 nan 8.300 nan 0.000 0.442 157 Y N 6.029 126.378 120.300 0.082 0.000 2.491 157 Y HA 0.462 5.022 4.550 0.017 0.000 0.334 157 Y C -0.817 175.095 175.900 0.020 0.000 0.969 157 Y CA -0.926 57.224 58.100 0.084 0.000 1.241 157 Y CB 0.364 38.653 38.460 -0.284 0.000 1.105 157 Y HN 0.367 nan 8.280 nan 0.000 0.503 158 L N 8.323 129.321 121.223 -0.376 0.000 2.417 158 L HA 0.312 4.662 4.340 0.017 0.000 0.268 158 L C -1.992 174.592 176.870 -0.476 0.000 1.158 158 L CA -1.714 52.827 54.840 -0.497 0.000 0.819 158 L CB 0.964 42.745 42.059 -0.463 0.000 1.112 158 L HN 0.501 nan 8.230 nan 0.000 0.458 159 P HA 0.188 nan 4.420 nan 0.000 0.277 159 P C -0.972 176.069 177.300 -0.431 0.000 1.240 159 P CA -0.311 62.550 63.100 -0.398 0.000 0.798 159 P CB 1.504 33.067 31.700 -0.229 0.000 0.979 160 V N 2.597 122.115 119.914 -0.660 0.000 2.495 160 V HA 0.190 4.321 4.120 0.017 0.000 0.298 160 V C 0.671 176.644 176.094 -0.202 0.000 1.031 160 V CA -0.843 61.248 62.300 -0.348 0.000 0.871 160 V CB 0.966 32.614 31.823 -0.291 0.000 0.988 160 V HN 0.675 nan 8.190 nan 0.000 0.432 161 H N 4.985 123.965 119.070 -0.150 0.000 3.070 161 H HA -0.022 4.544 4.556 0.017 0.000 0.313 161 H C 0.314 175.587 175.328 -0.091 0.000 0.997 161 H CA 1.189 57.172 56.048 -0.108 0.000 1.438 161 H CB 0.449 30.158 29.762 -0.089 0.000 1.455 161 H HN 0.884 nan 8.280 nan 0.000 0.575 162 D N 3.494 123.633 120.400 -0.435 0.000 3.012 162 D HA -0.184 4.466 4.640 0.017 0.000 0.222 162 D C 0.728 176.965 176.300 -0.105 0.000 1.167 162 D CA 0.941 54.769 54.000 -0.286 0.000 0.854 162 D CB -0.264 40.396 40.800 -0.233 0.000 1.107 162 D HN 0.657 nan 8.370 nan 0.000 0.421 163 K N -1.121 119.231 120.400 -0.079 0.000 2.494 163 K HA 0.124 4.455 4.320 0.017 0.000 0.201 163 K C 0.732 177.414 176.600 0.137 0.000 1.338 163 K CA 0.758 57.069 56.287 0.040 0.000 0.935 163 K CB 0.830 33.388 32.500 0.097 0.000 1.514 163 K HN 0.582 nan 8.250 nan 0.000 0.490 164 H N -1.428 117.650 119.070 0.013 0.000 3.037 164 H HA 0.352 4.919 4.556 0.018 0.000 0.336 164 H C -0.564 174.775 175.328 0.019 0.000 1.323 164 H CA -0.912 55.166 56.048 0.050 0.000 1.159 164 H CB 0.729 30.573 29.762 0.136 0.000 1.882 164 H HN 0.010 nan 8.280 nan 0.000 0.535 165 T N -0.593 114.033 114.554 0.120 0.000 2.788 165 T HA 0.656 5.016 4.350 0.017 0.000 0.280 165 T C 0.762 175.510 174.700 0.079 0.000 0.984 165 T CA -0.151 61.944 62.100 -0.008 0.000 0.972 165 T CB 1.261 70.075 68.868 -0.089 0.000 1.039 165 T HN 0.962 nan 8.240 nan 0.000 0.530 166 G N -0.799 107.930 108.800 -0.118 0.000 2.735 166 G HA2 0.686 4.656 3.960 0.017 0.000 0.301 166 G HA3 0.686 4.656 3.960 0.017 0.000 0.301 166 G C -1.787 172.930 174.900 -0.306 0.000 1.279 166 G CA -1.041 44.034 45.100 -0.041 0.000 1.019 166 G HN 0.584 nan 8.290 nan 0.000 0.497 167 F N -0.656 119.367 119.950 0.122 0.000 2.573 167 F HA 0.374 4.912 4.527 0.017 0.000 0.316 167 F C -0.437 175.333 175.800 -0.049 0.000 1.148 167 F CA -0.676 57.350 58.000 0.043 0.000 0.940 167 F CB 2.381 41.389 39.000 0.013 0.000 1.214 167 F HN 0.376 nan 8.300 nan 0.000 0.448 168 L N 3.653 124.952 121.223 0.126 0.000 2.281 168 L HA 0.664 5.014 4.340 0.017 0.000 0.285 168 L C -0.340 176.524 176.870 -0.009 0.000 1.074 168 L CA 0.481 55.229 54.840 -0.153 0.000 0.817 168 L CB 0.808 42.711 42.059 -0.260 0.000 1.168 168 L HN 0.588 nan 8.230 nan 0.000 0.434 169 T N 6.705 121.244 114.554 -0.024 0.000 2.792 169 T HA 0.597 4.957 4.350 0.017 0.000 0.280 169 T C -0.215 174.534 174.700 0.081 0.000 0.990 169 T CA -0.180 61.976 62.100 0.093 0.000 0.960 169 T CB 0.898 69.897 68.868 0.219 0.000 0.939 169 T HN 0.449 nan 8.240 nan 0.000 0.439 170 I N 2.164 122.779 120.570 0.075 0.000 2.404 170 I HA 0.559 4.739 4.170 0.017 0.000 0.293 170 I C 1.127 177.298 176.117 0.090 0.000 0.992 170 I CA -0.144 61.210 61.300 0.090 0.000 1.149 170 I CB 1.650 39.665 38.000 0.024 0.000 1.315 170 I HN 0.939 nan 8.210 nan 0.000 0.446 171 G N 4.042 112.906 108.800 0.107 0.000 2.238 171 G HA2 -0.065 3.905 3.960 0.017 0.000 0.217 171 G HA3 -0.065 3.905 3.960 0.017 0.000 0.217 171 G C 0.204 175.156 174.900 0.086 0.000 0.996 171 G CA -0.252 44.898 45.100 0.084 0.000 0.632 171 G HN 1.171 nan 8.290 nan 0.000 0.503 172 G N -0.862 108.003 108.800 0.107 0.000 2.547 172 G HA2 0.586 4.556 3.960 0.017 0.000 0.291 172 G HA3 0.586 4.556 3.960 0.017 0.000 0.291 172 G C -1.127 173.877 174.900 0.172 0.000 1.471 172 G CA -0.544 44.625 45.100 0.115 0.000 0.798 172 G HN 0.738 nan 8.290 nan 0.000 0.504 173 I N 0.846 121.532 120.570 0.193 0.000 2.325 173 I HA 0.288 4.469 4.170 0.017 0.000 0.291 173 I C -0.101 176.159 176.117 0.238 0.000 1.019 173 I CA -0.335 61.148 61.300 0.304 0.000 1.302 173 I CB 1.492 39.679 38.000 0.312 0.000 1.401 173 I HN 0.361 nan 8.210 nan 0.000 0.485 174 E N 5.818 126.169 120.200 0.251 0.000 2.092 174 E HA 0.081 4.442 4.350 0.017 0.000 0.271 174 E C 0.647 177.106 176.600 -0.235 0.000 0.919 174 E CA -0.267 56.084 56.400 -0.081 0.000 0.760 174 E CB 1.229 30.713 29.700 -0.361 0.000 1.106 174 E HN 0.664 nan 8.360 nan 0.000 0.408 175 E N 4.467 124.497 120.200 -0.283 0.000 2.273 175 E HA -0.292 4.069 4.350 0.017 0.000 0.198 175 E C 1.530 177.688 176.600 -0.737 0.000 1.002 175 E CA 1.118 57.158 56.400 -0.600 0.000 0.828 175 E CB -0.200 29.233 29.700 -0.445 0.000 0.747 175 E HN 0.425 nan 8.360 nan 0.000 0.491 176 R N 0.162 120.252 120.500 -0.684 0.000 2.285 176 R HA -0.038 4.312 4.340 0.017 0.000 0.213 176 R C 1.423 177.286 176.300 -0.729 0.000 1.068 176 R CA 1.286 56.973 56.100 -0.689 0.000 1.004 176 R CB -0.527 29.348 30.300 -0.708 0.000 0.873 176 R HN 0.234 nan 8.270 nan 0.000 0.467 177 F N 0.079 119.636 119.950 -0.655 0.000 2.664 177 F HA 0.172 4.710 4.527 0.018 0.000 0.296 177 F C 0.449 175.927 175.800 -0.537 0.000 1.125 177 F CA -0.604 56.881 58.000 -0.858 0.000 1.444 177 F CB 0.299 38.744 39.000 -0.925 0.000 1.114 177 F HN 0.025 nan 8.300 nan 0.000 0.576 178 Y N -0.129 119.918 120.300 -0.422 0.000 2.609 178 Y HA 0.638 5.198 4.550 0.017 0.000 0.342 178 Y C -0.874 174.956 175.900 -0.117 0.000 1.058 178 Y CA -1.928 56.041 58.100 -0.219 0.000 1.055 178 Y CB 0.800 39.117 38.460 -0.239 0.000 1.292 178 Y HN 0.018 nan 8.280 nan 0.000 0.476 179 E N 1.031 121.326 120.200 0.158 0.000 2.369 179 E HA 0.676 5.036 4.350 0.017 0.000 0.270 179 E C -0.121 176.608 176.600 0.214 0.000 0.909 179 E CA -1.060 55.389 56.400 0.082 0.000 0.775 179 E CB 2.203 31.913 29.700 0.017 0.000 1.270 179 E HN 1.507 nan 8.360 nan 0.000 0.445 180 G N 1.396 110.285 108.800 0.148 0.000 2.796 180 G HA2 -0.165 3.805 3.960 0.017 0.000 0.226 180 G HA3 -0.165 3.805 3.960 0.017 0.000 0.226 180 G C -2.465 172.569 174.900 0.225 0.000 1.381 180 G CA -0.410 44.782 45.100 0.154 0.000 0.867 180 G HN 0.661 nan 8.290 nan 0.000 0.552 181 P HA 0.396 nan 4.420 nan 0.000 0.272 181 P C -0.141 177.236 177.300 0.128 0.000 1.223 181 P CA -0.338 62.858 63.100 0.162 0.000 0.784 181 P CB 0.829 32.593 31.700 0.107 0.000 0.923 182 L N 2.117 123.382 121.223 0.070 0.000 2.264 182 L HA 0.286 4.637 4.340 0.017 0.000 0.289 182 L C -0.011 176.820 176.870 -0.065 0.000 1.044 182 L CA -0.072 54.700 54.840 -0.113 0.000 0.807 182 L CB 0.868 42.787 42.059 -0.233 0.000 1.192 182 L HN 0.400 nan 8.230 nan 0.000 0.425 183 T N 2.796 117.287 114.554 -0.106 0.000 2.823 183 T HA 0.433 4.794 4.350 0.017 0.000 0.279 183 T C -0.872 173.716 174.700 -0.187 0.000 0.998 183 T CA -0.329 61.764 62.100 -0.013 0.000 0.994 183 T CB 0.980 69.923 68.868 0.125 0.000 0.960 183 T HN 0.175 nan 8.240 nan 0.000 0.448 184 Y N 1.696 122.014 120.300 0.029 0.000 2.342 184 Y HA 0.435 4.995 4.550 0.017 0.000 0.334 184 Y C 0.755 176.668 175.900 0.022 0.000 1.067 184 Y CA -0.734 57.365 58.100 -0.001 0.000 1.128 184 Y CB 1.205 39.666 38.460 0.002 0.000 1.200 184 Y HN 0.462 nan 8.280 nan 0.000 0.464 185 E N 3.187 123.456 120.200 0.116 0.000 2.218 185 E HA 0.263 4.624 4.350 0.017 0.000 0.263 185 E C -0.987 175.671 176.600 0.097 0.000 0.879 185 E CA -1.156 55.294 56.400 0.083 0.000 0.762 185 E CB 1.767 31.477 29.700 0.015 0.000 1.166 185 E HN 0.359 nan 8.360 nan 0.000 0.415 186 K N 2.031 122.483 120.400 0.087 0.000 2.298 186 K HA 0.300 4.630 4.320 0.017 0.000 0.280 186 K C 0.547 177.177 176.600 0.049 0.000 1.032 186 K CA -0.396 55.938 56.287 0.079 0.000 0.958 186 K CB 0.473 32.999 32.500 0.044 0.000 0.978 186 K HN 0.455 nan 8.250 nan 0.000 0.472 187 L N 3.084 124.339 121.223 0.053 0.000 2.525 187 L HA -0.108 4.242 4.340 0.017 0.000 0.278 187 L C 1.491 178.320 176.870 -0.067 0.000 1.218 187 L CA -0.045 54.789 54.840 -0.011 0.000 0.878 187 L CB -0.023 41.971 42.059 -0.109 0.000 1.127 187 L HN 0.688 nan 8.230 nan 0.000 0.492 188 N N 0.551 119.227 118.700 -0.040 0.000 2.422 188 N HA -0.049 4.701 4.740 0.017 0.000 0.181 188 N C -0.314 175.035 175.510 -0.269 0.000 1.080 188 N CA 0.459 53.458 53.050 -0.084 0.000 0.893 188 N CB 0.208 38.713 38.487 0.030 0.000 0.973 188 N HN 0.661 nan 8.380 nan 0.000 0.456 189 H N -1.236 117.728 119.070 -0.177 0.000 3.137 189 H HA 0.222 4.789 4.556 0.018 0.000 0.336 189 H C -1.638 173.435 175.328 -0.425 0.000 1.055 189 H CA -0.815 55.096 56.048 -0.228 0.000 1.349 189 H CB 0.912 30.590 29.762 -0.141 0.000 1.939 189 H HN -0.008 nan 8.280 nan 0.000 0.487 190 D N 3.572 123.677 120.400 -0.491 0.000 2.597 190 D HA 0.075 4.726 4.640 0.017 0.000 0.228 190 D C 0.227 176.155 176.300 -0.619 0.000 1.120 190 D CA 0.499 53.871 54.000 -1.046 0.000 1.083 190 D CB 0.424 40.673 40.800 -0.918 0.000 1.116 190 D HN 0.306 nan 8.370 nan 0.000 0.487 191 L N 0.404 121.352 121.223 -0.459 0.000 3.485 191 L HA 0.276 4.627 4.340 0.017 0.000 0.175 191 L C -0.526 176.247 176.870 -0.162 0.000 1.195 191 L CA 0.097 54.821 54.840 -0.194 0.000 0.874 191 L CB -0.095 41.879 42.059 -0.142 0.000 1.680 191 L HN -0.014 nan 8.230 nan 0.000 0.599 192 Y N -1.241 119.022 120.300 -0.062 0.000 2.340 192 Y HA 0.214 4.774 4.550 0.018 0.000 0.327 192 Y C -0.772 175.120 175.900 -0.013 0.000 1.321 192 Y CA -0.096 58.022 58.100 0.030 0.000 1.433 192 Y CB 0.139 38.605 38.460 0.010 0.000 1.373 192 Y HN 0.122 nan 8.280 nan 0.000 0.538 193 W N 2.658 124.205 121.300 0.412 0.000 2.072 193 W HA 0.292 4.962 4.660 0.016 0.000 0.413 193 W C -0.601 176.023 176.519 0.174 0.000 0.865 193 W CA -0.382 57.168 57.345 0.341 0.000 1.579 193 W CB -0.314 29.443 29.460 0.494 0.000 1.720 193 W HN 0.250 nan 8.180 nan 0.000 0.301 194 Q N 3.181 123.108 119.800 0.212 0.000 2.333 194 Q HA 0.768 5.118 4.340 0.017 0.000 0.267 194 Q C -0.422 175.606 176.000 0.047 0.000 1.012 194 Q CA -0.995 54.857 55.803 0.081 0.000 0.824 194 Q CB 2.107 30.861 28.738 0.028 0.000 1.290 194 Q HN 0.512 nan 8.270 nan 0.000 0.449 195 I N -1.780 118.787 120.570 -0.006 0.000 3.042 195 I HA 0.603 4.784 4.170 0.017 0.000 0.310 195 I C -0.725 175.372 176.117 -0.034 0.000 1.117 195 I CA -1.076 60.215 61.300 -0.016 0.000 1.003 195 I CB 2.571 40.546 38.000 -0.042 0.000 1.228 195 I HN 0.391 nan 8.210 nan 0.000 0.443 196 T N 4.998 119.544 114.554 -0.014 0.000 2.744 196 T HA 0.716 5.076 4.350 0.017 0.000 0.291 196 T C -0.351 174.345 174.700 -0.007 0.000 0.957 196 T CA -0.255 61.840 62.100 -0.009 0.000 1.002 196 T CB 0.536 69.407 68.868 0.006 0.000 0.919 196 T HN 0.354 nan 8.240 nan 0.000 0.468 197 L N 2.367 123.578 121.223 -0.019 0.000 2.424 197 L HA 0.475 4.826 4.340 0.017 0.000 0.258 197 L C -0.801 176.057 176.870 -0.020 0.000 0.995 197 L CA -1.283 53.563 54.840 0.010 0.000 0.821 197 L CB 2.315 44.391 42.059 0.028 0.000 1.383 197 L HN 0.422 nan 8.230 nan 0.000 0.410 198 D N 2.117 122.509 120.400 -0.014 0.000 2.317 198 D HA 0.428 5.078 4.640 0.017 0.000 0.252 198 D C -0.160 175.922 176.300 -0.363 0.000 1.174 198 D CA 0.117 54.033 54.000 -0.140 0.000 0.866 198 D CB 1.866 42.665 40.800 -0.002 0.000 1.127 198 D HN 0.538 nan 8.370 nan 0.000 0.467 199 A N 4.100 126.596 122.820 -0.540 0.000 2.290 199 A HA 0.489 4.819 4.320 0.017 0.000 0.310 199 A C -0.556 176.588 177.584 -0.734 0.000 1.202 199 A CA -0.604 51.007 52.037 -0.710 0.000 0.837 199 A CB 0.670 19.129 19.000 -0.902 0.000 1.139 199 A HN 0.588 nan 8.150 nan 0.000 0.509 200 H N 2.316 121.299 119.070 -0.145 0.000 2.840 200 H HA 0.369 4.936 4.556 0.018 0.000 0.340 200 H C -0.017 175.295 175.328 -0.026 0.000 1.004 200 H CA -0.497 55.551 56.048 0.000 0.000 1.288 200 H CB 1.555 31.298 29.762 -0.031 0.000 1.607 200 H HN 0.325 nan 8.280 nan 0.000 0.522 201 V N 1.844 121.819 119.914 0.101 0.000 2.635 201 V HA 0.194 4.325 4.120 0.017 0.000 0.233 201 V C 1.613 177.648 176.094 -0.098 0.000 1.097 201 V CA 1.305 63.540 62.300 -0.108 0.000 1.134 201 V CB -0.096 31.557 31.823 -0.283 0.000 0.841 201 V HN 0.797 nan 8.190 nan 0.000 0.496 202 G N -0.104 108.627 108.800 -0.115 0.000 2.727 202 G HA2 0.087 4.057 3.960 0.017 0.000 0.212 202 G HA3 0.087 4.057 3.960 0.017 0.000 0.212 202 G C 0.444 175.315 174.900 -0.048 0.000 2.076 202 G CA 0.074 45.123 45.100 -0.085 0.000 0.744 202 G HN 0.390 nan 8.290 nan 0.000 0.775 203 N N 0.981 119.645 118.700 -0.060 0.000 2.322 203 N HA 0.183 4.934 4.740 0.017 0.000 0.216 203 N C -0.210 175.281 175.510 -0.033 0.000 1.144 203 N CA 0.183 53.212 53.050 -0.034 0.000 0.830 203 N CB 0.963 39.428 38.487 -0.037 0.000 1.034 203 N HN 0.277 nan 8.380 nan 0.000 0.484 204 I N 1.092 121.623 120.570 -0.066 0.000 2.392 204 I HA 0.385 4.565 4.170 0.017 0.000 0.295 204 I C 0.002 176.185 176.117 0.111 0.000 0.985 204 I CA -0.339 60.906 61.300 -0.091 0.000 1.221 204 I CB 1.291 39.025 38.000 -0.442 0.000 1.366 204 I HN -0.275 nan 8.210 nan 0.000 0.467 205 M N 6.299 126.033 119.600 0.223 0.000 2.501 205 M HA 0.494 4.984 4.480 0.017 0.000 0.293 205 M C -1.629 174.842 176.300 0.285 0.000 1.192 205 M CA -0.785 54.673 55.300 0.263 0.000 0.886 205 M CB 3.060 35.809 32.600 0.249 0.000 1.710 205 M HN 0.259 nan 8.290 nan 0.000 0.457 206 L N 3.052 124.351 121.223 0.127 0.000 2.485 206 L HA 0.380 4.730 4.340 0.017 0.000 0.260 206 L C -0.600 176.250 176.870 -0.033 0.000 0.998 206 L CA -0.282 54.607 54.840 0.080 0.000 0.883 206 L CB 1.114 43.232 42.059 0.098 0.000 1.196 206 L HN 0.546 nan 8.230 nan 0.000 0.443 207 E N 3.711 123.914 120.200 0.005 0.000 2.398 207 E HA 0.083 4.444 4.350 0.017 0.000 0.263 207 E C 0.120 176.724 176.600 0.007 0.000 1.046 207 E CA -0.153 56.246 56.400 -0.001 0.000 0.908 207 E CB 0.327 30.051 29.700 0.040 0.000 0.963 207 E HN 0.316 nan 8.360 nan 0.000 0.431 208 K N -0.632 119.768 120.400 0.001 0.000 3.077 208 K HA -0.201 4.129 4.320 0.017 0.000 0.264 208 K C -0.238 176.372 176.600 0.016 0.000 1.008 208 K CA 0.582 56.875 56.287 0.011 0.000 0.740 208 K CB -1.597 30.915 32.500 0.020 0.000 1.273 208 K HN 0.639 nan 8.250 nan 0.000 0.477 209 A N 1.418 124.238 122.820 0.000 0.000 2.407 209 A HA 0.161 4.492 4.320 0.017 0.000 0.248 209 A C 0.385 177.987 177.584 0.030 0.000 1.082 209 A CA -0.347 51.717 52.037 0.045 0.000 0.785 209 A CB 0.326 19.355 19.000 0.049 0.000 1.020 209 A HN 0.454 nan 8.150 nan 0.000 0.489 210 N N 1.139 119.872 118.700 0.055 0.000 2.430 210 N HA 0.251 5.002 4.740 0.017 0.000 0.265 210 N C -1.302 174.206 175.510 -0.004 0.000 1.100 210 N CA -0.176 52.878 53.050 0.006 0.000 0.961 210 N CB 0.384 38.858 38.487 -0.023 0.000 1.075 210 N HN 0.549 nan 8.380 nan 0.000 0.478 211 C N 5.605 124.858 119.300 -0.078 0.000 2.344 211 C HA 0.459 4.929 4.460 0.017 0.000 0.326 211 C C 0.377 175.265 174.990 -0.170 0.000 1.201 211 C CA -0.827 58.096 59.018 -0.158 0.000 1.410 211 C CB -0.502 27.047 27.740 -0.319 0.000 2.070 211 C HN 0.626 nan 8.230 nan 0.000 0.445 212 I N 3.564 124.029 120.570 -0.174 0.000 2.325 212 I HA 0.235 4.415 4.170 0.017 0.000 0.291 212 I C -0.088 175.974 176.117 -0.092 0.000 1.019 212 I CA -0.035 61.188 61.300 -0.128 0.000 1.302 212 I CB 0.990 38.831 38.000 -0.265 0.000 1.401 212 I HN 0.320 nan 8.210 nan 0.000 0.485 213 V N 5.578 125.515 119.914 0.037 0.000 2.353 213 V HA 0.180 4.310 4.120 0.017 0.000 0.264 213 V C -0.214 176.003 176.094 0.204 0.000 1.049 213 V CA -0.158 62.188 62.300 0.077 0.000 0.896 213 V CB 0.840 32.750 31.823 0.145 0.000 1.025 213 V HN 0.616 nan 8.190 nan 0.000 0.475 214 D N 3.238 123.699 120.400 0.101 0.000 2.440 214 D HA 0.217 4.868 4.640 0.017 0.000 0.252 214 D C 1.161 177.479 176.300 0.030 0.000 1.180 214 D CA -0.080 53.975 54.000 0.092 0.000 0.894 214 D CB 1.936 42.781 40.800 0.076 0.000 1.111 214 D HN 0.488 nan 8.370 nan 0.000 0.544 215 S N 1.420 117.092 115.700 -0.047 0.000 2.481 215 S HA -0.007 4.473 4.470 0.017 0.000 0.231 215 S C 1.698 176.215 174.600 -0.139 0.000 0.996 215 S CA 0.674 58.789 58.200 -0.142 0.000 0.942 215 S CB 0.084 62.977 63.200 -0.510 0.000 0.768 215 S HN 0.376 nan 8.310 nan 0.000 0.520 216 G N 0.213 108.949 108.800 -0.107 0.000 3.233 216 G HA2 0.355 4.325 3.960 0.017 0.000 0.227 216 G HA3 0.355 4.325 3.960 0.017 0.000 0.227 216 G C -0.058 174.782 174.900 -0.099 0.000 1.175 216 G CA -0.140 44.872 45.100 -0.148 0.000 0.781 216 G HN 0.457 nan 8.290 nan 0.000 0.542 217 T N -0.132 114.396 114.554 -0.043 0.000 2.824 217 T HA 0.371 4.731 4.350 0.017 0.000 0.282 217 T C 1.025 175.734 174.700 0.015 0.000 0.993 217 T CA -0.147 61.952 62.100 -0.002 0.000 0.967 217 T CB 1.723 70.614 68.868 0.037 0.000 0.960 217 T HN 0.119 nan 8.240 nan 0.000 0.441 218 S N 1.026 116.741 115.700 0.025 0.000 2.556 218 S HA 0.587 5.067 4.470 0.017 0.000 0.216 218 S C 0.629 175.284 174.600 0.093 0.000 0.970 218 S CA -0.323 57.907 58.200 0.050 0.000 0.912 218 S CB 0.202 63.423 63.200 0.034 0.000 0.790 218 S HN 0.801 nan 8.310 nan 0.000 0.504 219 A N 0.762 123.641 122.820 0.098 0.000 2.437 219 A HA 0.837 5.167 4.320 0.017 0.000 0.288 219 A C -1.045 176.597 177.584 0.097 0.000 1.201 219 A CA -0.971 51.140 52.037 0.124 0.000 0.795 219 A CB 0.556 19.642 19.000 0.143 0.000 1.359 219 A HN 0.304 nan 8.150 nan 0.000 0.435 220 I N 0.940 121.566 120.570 0.093 0.000 2.385 220 I HA 0.449 4.630 4.170 0.017 0.000 0.294 220 I C 0.706 176.844 176.117 0.036 0.000 0.988 220 I CA 0.123 61.439 61.300 0.027 0.000 1.265 220 I CB 1.838 39.804 38.000 -0.057 0.000 1.388 220 I HN 0.654 nan 8.210 nan 0.000 0.480 221 T N 4.232 118.793 114.554 0.011 0.000 2.855 221 T HA 0.845 5.205 4.350 0.017 0.000 0.281 221 T C -0.406 174.224 174.700 -0.116 0.000 1.007 221 T CA -0.693 61.396 62.100 -0.018 0.000 1.009 221 T CB 1.516 70.382 68.868 -0.003 0.000 0.983 221 T HN 0.561 nan 8.240 nan 0.000 0.455 222 V N -0.426 119.379 119.914 -0.183 0.000 3.001 222 V HA 0.840 4.970 4.120 0.017 0.000 0.314 222 V C -3.168 172.703 176.094 -0.371 0.000 1.099 222 V CA -3.337 58.667 62.300 -0.493 0.000 0.989 222 V CB 1.493 33.179 31.823 -0.229 0.000 1.040 222 V HN 0.709 nan 8.190 nan 0.000 0.434 223 P HA 0.170 nan 4.420 nan 0.000 0.266 223 P C 1.148 178.396 177.300 -0.085 0.000 1.195 223 P CA 0.648 63.610 63.100 -0.231 0.000 0.768 223 P CB 0.635 32.211 31.700 -0.207 0.000 0.838 224 T N -1.032 113.477 114.554 -0.075 0.000 2.788 224 T HA -0.216 4.144 4.350 0.017 0.000 0.268 224 T C 1.415 176.113 174.700 -0.003 0.000 1.044 224 T CA 1.498 63.573 62.100 -0.041 0.000 1.139 224 T CB -0.886 67.949 68.868 -0.056 0.000 0.867 224 T HN 0.498 nan 8.240 nan 0.000 0.454 225 D N 0.610 121.018 120.400 0.013 0.000 2.117 225 D HA -0.194 4.457 4.640 0.017 0.000 0.197 225 D C 1.974 178.305 176.300 0.051 0.000 0.987 225 D CA 0.891 54.906 54.000 0.025 0.000 0.829 225 D CB -0.709 40.109 40.800 0.030 0.000 0.961 225 D HN 0.459 nan 8.370 nan 0.000 0.460 226 F N 0.707 120.624 119.950 -0.055 0.000 2.126 226 F HA -0.149 4.388 4.527 0.018 0.000 0.299 226 F C 2.357 178.127 175.800 -0.050 0.000 1.096 226 F CA 0.966 58.946 58.000 -0.032 0.000 1.255 226 F CB -0.271 38.713 39.000 -0.027 0.000 0.997 226 F HN -0.025 nan 8.300 nan 0.000 0.479 227 L N 0.981 122.272 121.223 0.114 0.000 2.017 227 L HA -0.258 4.093 4.340 0.017 0.000 0.208 227 L C 2.108 178.904 176.870 -0.123 0.000 1.073 227 L CA 1.859 56.689 54.840 -0.017 0.000 0.745 227 L CB -1.280 40.761 42.059 -0.031 0.000 0.894 227 L HN 0.088 nan 8.230 nan 0.000 0.432 228 N N 0.100 118.747 118.700 -0.089 0.000 2.069 228 N HA -0.221 4.529 4.740 0.017 0.000 0.191 228 N C 1.803 177.239 175.510 -0.124 0.000 1.031 228 N CA 1.639 54.632 53.050 -0.096 0.000 0.852 228 N CB -0.266 38.191 38.487 -0.051 0.000 1.018 228 N HN 0.394 nan 8.380 nan 0.000 0.423 229 K N 0.558 120.872 120.400 -0.144 0.000 2.074 229 K HA -0.051 4.279 4.320 0.017 0.000 0.209 229 K C 2.178 178.639 176.600 -0.232 0.000 1.048 229 K CA 1.224 57.400 56.287 -0.185 0.000 0.926 229 K CB -0.142 32.218 32.500 -0.234 0.000 0.713 229 K HN 0.171 nan 8.250 nan 0.000 0.444 230 M N 0.371 119.795 119.600 -0.293 0.000 2.159 230 M HA -0.163 4.327 4.480 0.017 0.000 0.263 230 M C 1.877 178.056 176.300 -0.202 0.000 1.063 230 M CA 1.488 56.622 55.300 -0.278 0.000 1.110 230 M CB -0.189 32.242 32.600 -0.283 0.000 1.374 230 M HN 0.134 nan 8.290 nan 0.000 0.411 231 L N -0.569 120.536 121.223 -0.196 0.000 2.291 231 L HA -0.094 4.257 4.340 0.017 0.000 0.214 231 L C 0.776 177.580 176.870 -0.109 0.000 1.120 231 L CA 0.223 54.959 54.840 -0.173 0.000 0.799 231 L CB -0.648 41.279 42.059 -0.221 0.000 0.925 231 L HN 0.319 nan 8.230 nan 0.000 0.446 232 Q N 1.350 121.088 119.800 -0.103 0.000 2.264 232 Q HA -0.128 4.222 4.340 0.017 0.000 0.296 232 Q C 0.125 176.090 176.000 -0.058 0.000 1.103 232 Q CA 0.274 56.034 55.803 -0.071 0.000 0.967 232 Q CB -0.117 28.576 28.738 -0.074 0.000 1.090 232 Q HN 0.156 nan 8.270 nan 0.000 0.379 233 N N 2.050 120.728 118.700 -0.037 0.000 2.727 233 N HA -0.214 4.537 4.740 0.017 0.000 0.251 233 N C -0.844 174.650 175.510 -0.026 0.000 1.040 233 N CA 0.299 53.334 53.050 -0.026 0.000 0.712 233 N CB -0.674 37.797 38.487 -0.026 0.000 0.912 233 N HN 0.575 nan 8.380 nan 0.000 0.545 234 L N 0.215 121.423 121.223 -0.025 0.000 2.966 234 L HA 0.295 4.646 4.340 0.017 0.000 0.262 234 L C -0.217 176.653 176.870 -0.000 0.000 1.165 234 L CA 0.244 55.071 54.840 -0.021 0.000 0.978 234 L CB 0.338 42.371 42.059 -0.042 0.000 1.337 234 L HN 0.272 nan 8.230 nan 0.000 0.563 235 D N 0.597 121.001 120.400 0.008 0.000 2.705 235 D HA -0.139 4.511 4.640 0.017 0.000 0.240 235 D C -0.182 176.140 176.300 0.037 0.000 1.137 235 D CA 1.243 55.256 54.000 0.021 0.000 0.677 235 D CB -1.575 39.236 40.800 0.018 0.000 1.049 235 D HN 0.235 nan 8.370 nan 0.000 0.427 236 V N -1.999 117.943 119.914 0.048 0.000 2.769 236 V HA 0.821 4.951 4.120 0.017 0.000 0.312 236 V C 0.311 176.480 176.094 0.126 0.000 1.061 236 V CA -1.307 61.047 62.300 0.091 0.000 0.931 236 V CB 2.620 34.501 31.823 0.097 0.000 1.010 236 V HN 0.202 nan 8.190 nan 0.000 0.433 237 I N 0.426 121.086 120.570 0.151 0.000 2.362 237 I HA 0.690 4.871 4.170 0.017 0.000 0.289 237 I C -0.113 176.100 176.117 0.160 0.000 0.994 237 I CA -0.952 60.427 61.300 0.132 0.000 1.158 237 I CB 1.444 39.490 38.000 0.076 0.000 1.315 237 I HN 0.700 nan 8.210 nan 0.000 0.451 238 K N 6.251 126.747 120.400 0.160 0.000 2.382 238 K HA 0.283 4.614 4.320 0.017 0.000 0.286 238 K C -0.522 176.042 176.600 -0.060 0.000 1.062 238 K CA -0.086 56.203 56.287 0.002 0.000 1.000 238 K CB 0.354 32.902 32.500 0.079 0.000 0.954 238 K HN 0.615 nan 8.250 nan 0.000 0.470 245 Y N 2.201 122.637 120.300 0.226 0.000 2.376 245 Y HA 0.698 5.258 4.550 0.017 0.000 0.340 245 Y C -0.323 175.646 175.900 0.116 0.000 0.965 245 Y CA -1.362 56.816 58.100 0.130 0.000 1.078 245 Y CB 2.071 40.589 38.460 0.096 0.000 1.193 245 Y HN 0.424 nan 8.280 nan 0.000 0.452 246 V N -0.172 119.869 119.914 0.212 0.000 2.581 246 V HA 0.942 5.073 4.120 0.017 0.000 0.303 246 V C -0.490 175.678 176.094 0.123 0.000 1.041 246 V CA -0.359 62.022 62.300 0.136 0.000 0.907 246 V CB 1.675 33.547 31.823 0.081 0.000 0.994 246 V HN 0.811 nan 8.190 nan 0.000 0.442 247 T N 3.463 118.071 114.554 0.090 0.000 2.843 247 T HA 0.526 4.886 4.350 0.017 0.000 0.302 247 T C -1.115 173.608 174.700 0.038 0.000 1.232 247 T CA -0.657 61.484 62.100 0.069 0.000 1.009 247 T CB 1.583 70.500 68.868 0.082 0.000 1.254 247 T HN 0.765 nan 8.240 nan 0.000 0.504 248 L N 2.704 123.945 121.223 0.030 0.000 2.453 248 L HA 0.177 4.527 4.340 0.017 0.000 0.272 248 L C 1.886 178.758 176.870 0.003 0.000 1.182 248 L CA 0.322 55.173 54.840 0.018 0.000 0.858 248 L CB 0.416 42.487 42.059 0.019 0.000 1.120 248 L HN 0.972 nan 8.230 nan 0.000 0.474 249 c N 2.066 120.659 118.600 -0.011 0.000 2.419 249 c HA -0.119 4.462 4.570 0.017 0.000 0.281 249 c C 1.859 175.932 174.090 -0.028 0.000 1.336 249 c CA 0.899 57.197 56.329 -0.051 0.000 1.770 249 c CB -1.142 41.352 42.510 -0.026 0.000 1.929 249 c HN 0.964 nan 8.230 nan 0.000 0.509 250 N N 0.616 119.315 118.700 -0.001 0.000 2.235 250 N HA -0.041 4.710 4.740 0.017 0.000 0.209 250 N C -0.007 175.504 175.510 0.002 0.000 1.122 250 N CA -0.125 52.925 53.050 0.001 0.000 0.845 250 N CB -1.247 37.246 38.487 0.009 0.000 1.004 250 N HN 0.580 nan 8.380 nan 0.000 0.499 251 N N 0.959 119.663 118.700 0.006 0.000 2.347 251 N HA -0.135 4.615 4.740 0.017 0.000 0.278 251 N C 0.975 176.492 175.510 0.011 0.000 1.367 251 N CA 0.247 53.305 53.050 0.013 0.000 0.898 251 N CB 0.439 38.940 38.487 0.023 0.000 1.203 251 N HN 0.410 nan 8.380 nan 0.000 0.491 252 S N 3.389 119.094 115.700 0.009 0.000 2.507 252 S HA -0.068 4.412 4.470 0.017 0.000 0.235 252 S C 1.070 175.676 174.600 0.009 0.000 0.988 252 S CA 0.700 58.905 58.200 0.008 0.000 0.944 252 S CB 0.081 63.285 63.200 0.006 0.000 0.762 252 S HN 0.635 nan 8.310 nan 0.000 0.526 253 K N 0.457 120.863 120.400 0.010 0.000 2.404 253 K HA 0.311 4.642 4.320 0.017 0.000 0.194 253 K C -0.275 176.333 176.600 0.014 0.000 1.023 253 K CA -0.125 56.165 56.287 0.006 0.000 1.094 253 K CB -0.017 32.482 32.500 -0.001 0.000 0.841 253 K HN 0.404 nan 8.250 nan 0.000 0.523 254 L N 4.012 125.256 121.223 0.035 0.000 2.418 254 L HA 0.125 4.475 4.340 0.017 0.000 0.274 254 L C -1.802 175.120 176.870 0.086 0.000 1.135 254 L CA -1.621 53.268 54.840 0.081 0.000 0.870 254 L CB -0.044 42.079 42.059 0.107 0.000 1.154 254 L HN -0.011 nan 8.230 nan 0.000 0.462 255 P HA 0.210 nan 4.420 nan 0.000 0.278 255 P C -0.756 176.602 177.300 0.096 0.000 1.266 255 P CA -0.513 62.600 63.100 0.020 0.000 0.807 255 P CB 1.066 32.708 31.700 -0.097 0.000 1.094 256 T N 1.144 115.737 114.554 0.064 0.000 2.771 256 T HA 0.392 4.753 4.350 0.017 0.000 0.281 256 T C -0.072 174.676 174.700 0.080 0.000 0.982 256 T CA -0.081 62.118 62.100 0.165 0.000 0.978 256 T CB -0.243 68.722 68.868 0.161 0.000 0.930 256 T HN 0.097 nan 8.240 nan 0.000 0.447 257 F N 2.813 122.887 119.950 0.207 0.000 2.538 257 F HA 0.200 4.738 4.527 0.018 0.000 0.371 257 F C 1.275 177.036 175.800 -0.065 0.000 1.087 257 F CA -0.062 57.944 58.000 0.009 0.000 1.250 257 F CB 0.409 39.473 39.000 0.108 0.000 1.110 257 F HN 0.488 nan 8.300 nan 0.000 0.570 258 E N 3.545 123.687 120.200 -0.096 0.000 2.210 258 E HA 0.474 4.835 4.350 0.017 0.000 0.266 258 E C -1.526 174.884 176.600 -0.316 0.000 0.883 258 E CA -0.706 55.680 56.400 -0.023 0.000 0.761 258 E CB 1.740 31.507 29.700 0.111 0.000 1.156 258 E HN 0.297 nan 8.360 nan 0.000 0.412 259 F N 1.377 121.436 119.950 0.181 0.000 2.499 259 F HA 0.333 4.871 4.527 0.018 0.000 0.333 259 F C 0.288 176.158 175.800 0.117 0.000 1.138 259 F CA -0.738 57.308 58.000 0.077 0.000 0.945 259 F CB 2.016 41.028 39.000 0.019 0.000 1.181 259 F HN 0.270 nan 8.300 nan 0.000 0.435 260 T N -0.801 113.886 114.554 0.221 0.000 2.932 260 T HA 0.869 5.230 4.350 0.017 0.000 0.289 260 T C -0.296 174.468 174.700 0.107 0.000 1.039 260 T CA -0.734 61.444 62.100 0.130 0.000 1.024 260 T CB 1.931 70.882 68.868 0.138 0.000 1.090 260 T HN 0.651 nan 8.240 nan 0.000 0.496 261 S N 0.295 116.026 115.700 0.052 0.000 2.685 261 S HA 0.486 4.967 4.470 0.017 0.000 0.282 261 S C 0.625 175.243 174.600 0.030 0.000 1.159 261 S CA -0.731 57.503 58.200 0.058 0.000 0.833 261 S CB 1.515 64.772 63.200 0.095 0.000 1.151 261 S HN 0.619 nan 8.310 nan 0.000 0.485 262 E N 1.347 121.569 120.200 0.036 0.000 2.200 262 E HA -0.228 4.133 4.350 0.017 0.000 0.211 262 E C 0.540 177.152 176.600 0.019 0.000 1.048 262 E CA 2.765 59.182 56.400 0.028 0.000 0.851 262 E CB -0.401 29.319 29.700 0.032 0.000 0.747 262 E HN 0.846 nan 8.360 nan 0.000 0.462 263 N N -2.512 116.199 118.700 0.017 0.000 2.453 263 N HA 0.282 5.033 4.740 0.017 0.000 0.267 263 N C -0.400 175.090 175.510 -0.033 0.000 1.482 263 N CA 0.270 53.322 53.050 0.003 0.000 0.841 263 N CB 0.868 39.371 38.487 0.026 0.000 1.408 263 N HN 0.114 nan 8.380 nan 0.000 0.490 264 G N -0.033 108.708 108.800 -0.098 0.000 2.719 264 G HA2 0.572 4.543 3.960 0.017 0.000 0.298 264 G HA3 0.572 4.543 3.960 0.017 0.000 0.298 264 G C -1.600 172.966 174.900 -0.557 0.000 1.411 264 G CA -0.722 44.177 45.100 -0.335 0.000 0.991 264 G HN 0.036 nan 8.290 nan 0.000 0.509 265 K N 1.057 121.038 120.400 -0.698 0.000 2.413 265 K HA 0.476 4.807 4.320 0.017 0.000 0.257 265 K C -1.651 174.620 176.600 -0.548 0.000 0.946 265 K CA -0.606 55.404 56.287 -0.461 0.000 0.823 265 K CB 2.166 34.570 32.500 -0.161 0.000 1.109 265 K HN 0.540 nan 8.250 nan 0.000 0.427 266 Y N 0.077 120.449 120.300 0.121 0.000 2.442 266 Y HA 0.303 4.864 4.550 0.018 0.000 0.344 266 Y C 0.441 176.542 175.900 0.336 0.000 0.976 266 Y CA -1.020 57.148 58.100 0.113 0.000 1.040 266 Y CB 2.098 40.471 38.460 -0.144 0.000 1.228 266 Y HN 0.507 nan 8.280 nan 0.000 0.451 267 T N 0.273 115.169 114.554 0.570 0.000 2.908 267 T HA 0.771 5.131 4.350 0.017 0.000 0.290 267 T C -1.503 173.548 174.700 0.586 0.000 1.034 267 T CA -0.832 61.575 62.100 0.511 0.000 1.010 267 T CB 2.002 71.076 68.868 0.342 0.000 1.068 267 T HN 0.445 nan 8.240 nan 0.000 0.481 268 L N 1.709 123.298 121.223 0.611 0.000 2.406 268 L HA 0.598 4.948 4.340 0.017 0.000 0.270 268 L C -0.723 176.555 176.870 0.680 0.000 0.982 268 L CA -0.380 54.836 54.840 0.626 0.000 0.843 268 L CB 1.610 44.107 42.059 0.729 0.000 1.225 268 L HN 0.782 nan 8.230 nan 0.000 0.412 269 E N 4.977 125.504 120.200 0.546 0.000 2.280 269 E HA 0.441 4.802 4.350 0.017 0.000 0.261 269 E C -1.847 174.788 176.600 0.058 0.000 1.088 269 E CA -1.532 55.078 56.400 0.351 0.000 0.915 269 E CB 0.511 30.382 29.700 0.284 0.000 1.141 269 E HN 0.338 nan 8.360 nan 0.000 0.433 270 P HA -0.217 nan 4.420 nan 0.000 0.218 270 P C 0.597 177.555 177.300 -0.569 0.000 1.148 270 P CA 1.411 63.988 63.100 -0.873 0.000 0.822 270 P CB 0.108 31.570 31.700 -0.397 0.000 0.784 271 E N -1.483 118.528 120.200 -0.316 0.000 2.204 271 E HA -0.225 4.135 4.350 0.017 0.000 0.195 271 E C 1.256 177.638 176.600 -0.363 0.000 0.990 271 E CA 1.213 57.413 56.400 -0.332 0.000 0.821 271 E CB -1.130 28.335 29.700 -0.392 0.000 0.750 271 E HN 0.338 nan 8.360 nan 0.000 0.477 272 Y N -0.043 120.225 120.300 -0.054 0.000 2.347 272 Y HA -0.011 4.549 4.550 0.017 0.000 0.294 272 Y C 1.800 177.777 175.900 0.129 0.000 1.117 272 Y CA 0.840 58.970 58.100 0.050 0.000 1.184 272 Y CB -0.099 38.422 38.460 0.101 0.000 1.047 272 Y HN 0.241 nan 8.280 nan 0.000 0.546 273 Y N -1.316 119.161 120.300 0.296 0.000 2.468 273 Y HA 0.478 5.038 4.550 0.017 0.000 0.268 273 Y C -0.354 175.647 175.900 0.168 0.000 1.177 273 Y CA -0.528 57.723 58.100 0.252 0.000 1.265 273 Y CB -0.307 38.360 38.460 0.345 0.000 1.103 273 Y HN -0.167 nan 8.280 nan 0.000 0.522 274 L N 2.841 124.118 121.223 0.091 0.000 2.282 274 L HA 0.305 4.655 4.340 0.017 0.000 0.288 274 L C -0.251 176.609 176.870 -0.017 0.000 1.033 274 L CA -0.561 54.292 54.840 0.021 0.000 0.807 274 L CB 1.763 43.708 42.059 -0.191 0.000 1.209 274 L HN 0.251 nan 8.230 nan 0.000 0.423 275 Q N 3.988 123.803 119.800 0.024 0.000 2.456 275 Q HA 0.138 4.489 4.340 0.017 0.000 0.234 275 Q C -0.430 175.553 176.000 -0.028 0.000 1.061 275 Q CA -0.683 55.136 55.803 0.025 0.000 0.896 275 Q CB 0.375 29.148 28.738 0.059 0.000 1.233 275 Q HN 0.485 nan 8.270 nan 0.000 0.506 276 H N 4.283 123.344 119.070 -0.014 0.000 3.094 276 H HA -0.051 4.515 4.556 0.017 0.000 0.320 276 H C 0.366 175.669 175.328 -0.040 0.000 1.000 276 H CA 1.060 57.090 56.048 -0.031 0.000 1.413 276 H CB 0.440 30.168 29.762 -0.057 0.000 1.405 276 H HN 0.660 nan 8.280 nan 0.000 0.586 277 I N 0.066 120.679 120.570 0.072 0.000 2.900 277 I HA 0.210 4.391 4.170 0.017 0.000 0.331 277 I C 0.464 176.600 176.117 0.033 0.000 1.427 277 I CA -0.376 60.941 61.300 0.028 0.000 0.836 277 I CB 0.407 38.409 38.000 0.003 0.000 2.115 277 I HN 0.344 nan 8.210 nan 0.000 0.578 278 E N 1.736 121.967 120.200 0.051 0.000 2.478 278 E HA -0.155 4.205 4.350 0.017 0.000 0.198 278 E C 0.852 177.456 176.600 0.007 0.000 1.046 278 E CA 1.269 57.692 56.400 0.038 0.000 0.870 278 E CB 0.127 29.851 29.700 0.041 0.000 0.818 278 E HN 0.844 nan 8.360 nan 0.000 0.527 279 D N -0.314 120.083 120.400 -0.005 0.000 2.289 279 D HA -0.109 4.541 4.640 0.017 0.000 0.207 279 D C 1.824 178.120 176.300 -0.006 0.000 0.966 279 D CA 0.083 54.076 54.000 -0.011 0.000 0.868 279 D CB -0.072 40.715 40.800 -0.023 0.000 0.943 279 D HN -0.025 nan 8.370 nan 0.000 0.514 280 V N -0.482 119.430 119.914 -0.003 0.000 2.548 280 V HA 0.265 4.395 4.120 0.017 0.000 0.249 280 V C 0.952 177.048 176.094 0.005 0.000 1.055 280 V CA 1.656 63.956 62.300 -0.001 0.000 1.065 280 V CB -0.101 31.721 31.823 -0.002 0.000 0.681 280 V HN 0.519 nan 8.190 nan 0.000 0.462 281 G N -2.121 106.685 108.800 0.010 0.000 2.547 281 G HA2 0.383 4.353 3.960 0.017 0.000 0.291 281 G HA3 0.383 4.353 3.960 0.017 0.000 0.291 281 G C -2.652 172.260 174.900 0.019 0.000 1.471 281 G CA 0.102 45.209 45.100 0.013 0.000 0.798 281 G HN -0.051 nan 8.290 nan 0.000 0.504 282 P HA 0.002 nan 4.420 nan 0.000 0.208 282 P C 1.270 178.590 177.300 0.034 0.000 1.195 282 P CA 1.847 64.959 63.100 0.019 0.000 0.927 282 P CB 0.151 31.859 31.700 0.013 0.000 0.778 283 G N 0.507 109.328 108.800 0.034 0.000 3.964 283 G HA2 0.467 4.437 3.960 0.017 0.000 0.289 283 G HA3 0.467 4.437 3.960 0.017 0.000 0.289 283 G C -0.847 174.079 174.900 0.044 0.000 1.176 283 G CA 0.092 45.220 45.100 0.047 0.000 1.553 283 G HN 0.056 nan 8.290 nan 0.000 0.588 284 L N 0.959 122.214 121.223 0.053 0.000 2.438 284 L HA 0.598 4.948 4.340 0.017 0.000 0.270 284 L C -0.685 176.188 176.870 0.006 0.000 0.972 284 L CA -0.847 54.010 54.840 0.029 0.000 0.831 284 L CB 1.805 43.881 42.059 0.028 0.000 1.273 284 L HN 0.255 nan 8.230 nan 0.000 0.405 285 c N 3.623 122.207 118.600 -0.028 0.000 2.634 285 c HA 0.629 5.210 4.570 0.017 0.000 0.313 285 c C 0.215 174.311 174.090 0.009 0.000 1.198 285 c CA -0.968 55.316 56.329 -0.075 0.000 1.605 285 c CB 2.010 44.413 42.510 -0.178 0.000 2.196 285 c HN 0.791 nan 8.230 nan 0.000 0.486 286 M N 2.321 121.935 119.600 0.023 0.000 2.233 286 M HA 0.385 4.875 4.480 0.017 0.000 0.355 286 M C -0.714 175.679 176.300 0.155 0.000 1.191 286 M CA -0.635 54.722 55.300 0.095 0.000 1.101 286 M CB 0.923 33.565 32.600 0.070 0.000 1.592 286 M HN 0.532 nan 8.290 nan 0.000 0.461 287 L N 4.817 126.181 121.223 0.235 0.000 2.500 287 L HA 0.037 4.388 4.340 0.017 0.000 0.272 287 L C 0.676 177.728 176.870 0.304 0.000 1.149 287 L CA 0.875 55.893 54.840 0.297 0.000 0.897 287 L CB -0.165 42.064 42.059 0.284 0.000 1.178 287 L HN 0.668 nan 8.230 nan 0.000 0.473 288 N N 5.892 124.780 118.700 0.313 0.000 2.802 288 N HA 0.191 4.942 4.740 0.017 0.000 0.288 288 N C -0.836 174.818 175.510 0.242 0.000 1.268 288 N CA -0.156 53.056 53.050 0.271 0.000 1.035 288 N CB 0.072 38.709 38.487 0.250 0.000 1.353 288 N HN 0.490 nan 8.380 nan 0.000 0.522 289 I N 1.763 122.467 120.570 0.224 0.000 2.466 289 I HA 0.406 4.586 4.170 0.017 0.000 0.289 289 I C -0.616 175.596 176.117 0.159 0.000 1.026 289 I CA -0.841 60.551 61.300 0.154 0.000 1.078 289 I CB 1.777 39.836 38.000 0.099 0.000 1.249 289 I HN -0.045 nan 8.210 nan 0.000 0.429 290 I N 3.925 124.557 120.570 0.102 0.000 2.603 290 I HA 0.446 4.626 4.170 0.017 0.000 0.300 290 I C 0.620 176.733 176.117 -0.007 0.000 1.017 290 I CA -0.499 60.829 61.300 0.047 0.000 1.098 290 I CB 1.846 39.864 38.000 0.031 0.000 1.279 290 I HN 0.593 nan 8.210 nan 0.000 0.437 291 G N 4.807 113.586 108.800 -0.034 0.000 2.339 291 G HA2 0.531 4.501 3.960 0.017 0.000 0.287 291 G HA3 0.531 4.501 3.960 0.017 0.000 0.287 291 G C -1.172 173.647 174.900 -0.136 0.000 1.163 291 G CA -0.123 44.932 45.100 -0.075 0.000 0.872 291 G HN 0.466 nan 8.290 nan 0.000 0.464 292 L N 1.607 122.713 121.223 -0.195 0.000 2.526 292 L HA 0.541 4.891 4.340 0.017 0.000 0.263 292 L C -1.884 174.720 176.870 -0.443 0.000 0.943 292 L CA -0.774 53.872 54.840 -0.323 0.000 0.859 292 L CB 2.596 44.457 42.059 -0.330 0.000 1.313 292 L HN 0.342 nan 8.230 nan 0.000 0.406 293 D N 4.491 124.595 120.400 -0.493 0.000 2.344 293 D HA 0.507 5.157 4.640 0.017 0.000 0.239 293 D C -0.897 175.081 176.300 -0.537 0.000 1.064 293 D CA 0.410 54.178 54.000 -0.385 0.000 0.829 293 D CB 1.137 41.813 40.800 -0.205 0.000 1.129 293 D HN 0.225 nan 8.370 nan 0.000 0.506 294 F N 1.446 121.351 119.950 -0.075 0.000 2.497 294 F HA 0.343 4.880 4.527 0.017 0.000 0.331 294 F C -0.907 174.864 175.800 -0.049 0.000 1.060 294 F CA -2.061 55.902 58.000 -0.063 0.000 0.989 294 F CB 0.277 39.225 39.000 -0.087 0.000 1.245 294 F HN 0.146 nan 8.300 nan 0.000 0.486 295 P HA -0.171 nan 4.420 nan 0.000 0.219 295 P C -0.258 177.082 177.300 0.066 0.000 1.161 295 P CA 1.479 64.630 63.100 0.085 0.000 0.909 295 P CB -0.235 31.506 31.700 0.069 0.000 0.793 296 V N -5.435 114.520 119.914 0.069 0.000 2.472 296 V HA 0.470 4.601 4.120 0.017 0.000 0.290 296 V C -2.620 173.513 176.094 0.065 0.000 1.037 296 V CA -3.261 59.068 62.300 0.048 0.000 0.908 296 V CB 0.799 32.635 31.823 0.023 0.000 0.985 296 V HN -0.181 nan 8.190 nan 0.000 0.454 297 P HA 0.151 nan 4.420 nan 0.000 0.255 297 P C -0.173 177.152 177.300 0.041 0.000 1.173 297 P CA 0.904 64.020 63.100 0.027 0.000 0.780 297 P CB 0.014 31.728 31.700 0.024 0.000 0.758 298 T N 4.050 118.626 114.554 0.037 0.000 2.863 298 T HA 0.533 4.893 4.350 0.017 0.000 0.285 298 T C -0.513 174.136 174.700 -0.085 0.000 1.009 298 T CA -0.221 61.909 62.100 0.050 0.000 0.989 298 T CB 0.612 69.535 68.868 0.091 0.000 1.004 298 T HN 0.008 nan 8.240 nan 0.000 0.455 299 F N 2.028 121.923 119.950 -0.091 0.000 2.427 299 F HA 0.538 5.075 4.527 0.017 0.000 0.346 299 F C 0.325 176.026 175.800 -0.165 0.000 1.120 299 F CA -0.928 57.000 58.000 -0.119 0.000 1.033 299 F CB 0.970 39.880 39.000 -0.151 0.000 1.126 299 F HN 0.315 nan 8.300 nan 0.000 0.462 300 I N 5.399 125.974 120.570 0.008 0.000 2.291 300 I HA 0.175 4.356 4.170 0.017 0.000 0.290 300 I C -0.544 175.511 176.117 -0.105 0.000 1.050 300 I CA -0.396 60.870 61.300 -0.056 0.000 1.245 300 I CB 0.666 38.659 38.000 -0.011 0.000 1.405 300 I HN 0.373 nan 8.210 nan 0.000 0.478 301 L N 7.196 128.272 121.223 -0.245 0.000 2.385 301 L HA 0.332 4.682 4.340 0.017 0.000 0.285 301 L C 1.062 177.870 176.870 -0.104 0.000 1.125 301 L CA -0.255 54.380 54.840 -0.342 0.000 0.890 301 L CB -0.247 41.261 42.059 -0.919 0.000 1.251 301 L HN 0.672 nan 8.230 nan 0.000 0.445 302 G N 1.239 110.042 108.800 0.005 0.000 2.630 302 G HA2 0.077 4.048 3.960 0.017 0.000 0.223 302 G HA3 0.077 4.048 3.960 0.017 0.000 0.223 302 G C 0.451 175.424 174.900 0.122 0.000 1.434 302 G CA -0.257 44.880 45.100 0.062 0.000 1.057 302 G HN 0.518 nan 8.290 nan 0.000 0.570 303 D N 0.490 120.955 120.400 0.109 0.000 2.172 303 D HA -0.100 4.550 4.640 0.017 0.000 0.196 303 D C -0.094 176.286 176.300 0.134 0.000 0.999 303 D CA 1.419 55.491 54.000 0.119 0.000 0.856 303 D CB -1.151 39.729 40.800 0.133 0.000 0.934 303 D HN 0.116 nan 8.370 nan 0.000 0.453 304 P HA -0.131 nan 4.420 nan 0.000 0.215 304 P C 1.544 178.978 177.300 0.224 0.000 1.153 304 P CA 0.747 63.983 63.100 0.227 0.000 0.853 304 P CB -0.158 31.710 31.700 0.279 0.000 0.788 305 F N -0.450 119.540 119.950 0.066 0.000 2.146 305 F HA -0.100 4.437 4.527 0.017 0.000 0.298 305 F C 2.078 177.906 175.800 0.046 0.000 1.096 305 F CA 1.571 59.600 58.000 0.048 0.000 1.275 305 F CB -0.444 38.530 39.000 -0.043 0.000 1.008 305 F HN -0.247 nan 8.300 nan 0.000 0.480 306 M N -0.755 118.917 119.600 0.119 0.000 2.492 306 M HA -0.035 4.455 4.480 0.017 0.000 0.262 306 M C 2.076 178.324 176.300 -0.086 0.000 1.090 306 M CA 0.798 56.109 55.300 0.019 0.000 1.110 306 M CB -0.191 32.445 32.600 0.060 0.000 1.407 306 M HN 0.034 nan 8.290 nan 0.000 0.470 307 R N 0.666 121.119 120.500 -0.077 0.000 2.090 307 R HA -0.090 4.261 4.340 0.017 0.000 0.228 307 R C 2.209 178.435 176.300 -0.123 0.000 1.110 307 R CA 1.254 57.305 56.100 -0.083 0.000 0.973 307 R CB 0.103 30.418 30.300 0.026 0.000 0.869 307 R HN 0.209 nan 8.270 nan 0.000 0.440 308 K N -1.020 119.197 120.400 -0.306 0.000 2.076 308 K HA -0.048 4.282 4.320 0.017 0.000 0.204 308 K C -0.388 175.823 176.600 -0.649 0.000 1.051 308 K CA 0.872 56.764 56.287 -0.659 0.000 0.949 308 K CB 0.224 31.955 32.500 -1.282 0.000 0.726 308 K HN 0.026 nan 8.250 nan 0.000 0.443 309 Y N 0.092 120.129 120.300 -0.438 0.000 2.331 309 Y HA 0.209 4.769 4.550 0.017 0.000 0.338 309 Y C -0.286 175.549 175.900 -0.110 0.000 0.992 309 Y CA -1.338 56.558 58.100 -0.340 0.000 1.121 309 Y CB 0.965 39.007 38.460 -0.696 0.000 1.184 309 Y HN -0.043 nan 8.280 nan 0.000 0.469 310 F N 4.098 124.078 119.950 0.051 0.000 2.518 310 F HA 0.350 4.887 4.527 0.018 0.000 0.359 310 F C 0.277 176.065 175.800 -0.020 0.000 1.118 310 F CA 0.068 58.126 58.000 0.097 0.000 1.287 310 F CB 0.577 39.700 39.000 0.206 0.000 1.132 310 F HN 0.522 nan 8.300 nan 0.000 0.587 311 T N 4.069 118.172 114.554 -0.753 0.000 2.900 311 T HA 0.590 4.951 4.350 0.017 0.000 0.295 311 T C -1.038 173.046 174.700 -1.026 0.000 1.044 311 T CA -0.909 60.728 62.100 -0.772 0.000 0.995 311 T CB 1.433 70.029 68.868 -0.453 0.000 1.072 311 T HN 0.739 nan 8.240 nan 0.000 0.473 312 V N 2.672 121.960 119.914 -1.043 0.000 2.540 312 V HA 0.781 4.911 4.120 0.017 0.000 0.302 312 V C -1.929 173.460 176.094 -1.175 0.000 1.035 312 V CA -1.181 60.617 62.300 -0.835 0.000 0.873 312 V CB 0.997 32.548 31.823 -0.453 0.000 0.992 312 V HN 0.880 nan 8.190 nan 0.000 0.428 313 F N 5.295 124.599 119.950 -1.076 0.000 2.382 313 F HA 0.531 5.070 4.527 0.019 0.000 0.361 313 F C 0.054 175.154 175.800 -1.167 0.000 1.109 313 F CA -0.523 56.439 58.000 -1.729 0.000 1.031 313 F CB 1.458 38.614 39.000 -3.074 0.000 1.234 313 F HN 0.490 nan 8.300 nan 0.000 0.445 314 D N 3.006 123.218 120.400 -0.314 0.000 2.441 314 D HA 0.152 4.802 4.640 0.017 0.000 0.231 314 D C 0.229 176.717 176.300 0.313 0.000 1.073 314 D CA -0.331 53.693 54.000 0.040 0.000 0.850 314 D CB 0.725 41.586 40.800 0.102 0.000 1.062 314 D HN 0.440 nan 8.370 nan 0.000 0.524 315 Y N 1.609 122.060 120.300 0.252 0.000 2.263 315 Y HA -0.091 4.469 4.550 0.017 0.000 0.292 315 Y C 1.950 177.816 175.900 -0.058 0.000 1.130 315 Y CA 0.618 58.751 58.100 0.056 0.000 1.179 315 Y CB 0.254 38.538 38.460 -0.294 0.000 0.998 315 Y HN 0.368 nan 8.280 nan 0.000 0.532 316 D N -0.078 120.417 120.400 0.159 0.000 2.144 316 D HA -0.155 4.496 4.640 0.017 0.000 0.199 316 D C 0.836 177.226 176.300 0.150 0.000 0.984 316 D CA 1.407 55.473 54.000 0.109 0.000 0.834 316 D CB -0.465 40.398 40.800 0.104 0.000 0.955 316 D HN 0.493 nan 8.370 nan 0.000 0.465 317 N N -0.345 118.450 118.700 0.158 0.000 2.230 317 N HA 0.001 4.751 4.740 0.017 0.000 0.202 317 N C -0.621 175.074 175.510 0.309 0.000 1.119 317 N CA -0.129 53.036 53.050 0.192 0.000 0.851 317 N CB 0.221 38.740 38.487 0.053 0.000 0.990 317 N HN 0.162 nan 8.380 nan 0.000 0.497 318 H N 0.102 119.352 119.070 0.300 0.000 2.604 318 H HA -0.154 4.412 4.556 0.018 0.000 0.321 318 H C -0.473 174.997 175.328 0.237 0.000 1.132 318 H CA 1.002 57.221 56.048 0.286 0.000 1.129 318 H CB -1.696 28.110 29.762 0.072 0.000 1.526 318 H HN 0.440 nan 8.280 nan 0.000 0.415 319 S N -1.684 114.272 115.700 0.426 0.000 2.596 319 S HA 0.685 5.165 4.470 0.017 0.000 0.270 319 S C -0.527 174.249 174.600 0.295 0.000 1.155 319 S CA -0.829 57.572 58.200 0.335 0.000 0.827 319 S CB 3.275 66.648 63.200 0.288 0.000 1.130 319 S HN 0.068 nan 8.310 nan 0.000 0.467 320 V N 1.178 121.159 119.914 0.112 0.000 2.495 320 V HA 0.789 4.920 4.120 0.017 0.000 0.298 320 V C 0.776 176.653 176.094 -0.361 0.000 1.031 320 V CA -0.055 62.098 62.300 -0.245 0.000 0.871 320 V CB 1.483 33.133 31.823 -0.288 0.000 0.988 320 V HN 1.214 nan 8.190 nan 0.000 0.432 321 G N 4.348 112.756 108.800 -0.653 0.000 2.371 321 G HA2 0.784 4.754 3.960 0.017 0.000 0.326 321 G HA3 0.784 4.754 3.960 0.017 0.000 0.326 321 G C -1.030 173.463 174.900 -0.679 0.000 1.127 321 G CA -0.461 44.072 45.100 -0.946 0.000 0.885 321 G HN 0.597 nan 8.290 nan 0.000 0.477 322 I N 0.840 121.103 120.570 -0.511 0.000 2.569 322 I HA 0.663 4.844 4.170 0.017 0.000 0.290 322 I C -0.021 176.030 176.117 -0.110 0.000 1.088 322 I CA -0.690 60.397 61.300 -0.355 0.000 1.047 322 I CB 2.319 39.973 38.000 -0.576 0.000 1.237 322 I HN 0.707 nan 8.210 nan 0.000 0.421 323 A N 5.578 128.433 122.820 0.058 0.000 2.609 323 A HA 0.743 5.073 4.320 0.017 0.000 0.291 323 A C -1.273 176.537 177.584 0.377 0.000 1.096 323 A CA -0.633 51.528 52.037 0.205 0.000 0.684 323 A CB 1.282 20.269 19.000 -0.021 0.000 1.282 323 A HN 0.621 nan 8.150 nan 0.000 0.412 324 L N 1.431 122.841 121.223 0.312 0.000 2.499 324 L HA 0.358 4.708 4.340 0.017 0.000 0.273 324 L C 1.039 178.019 176.870 0.182 0.000 1.195 324 L CA 0.046 54.949 54.840 0.105 0.000 0.882 324 L CB 0.848 42.943 42.059 0.059 0.000 1.133 324 L HN 0.854 nan 8.230 nan 0.000 0.483 325 A N 5.227 128.120 122.820 0.123 0.000 2.401 325 A HA 0.243 4.574 4.320 0.017 0.000 0.259 325 A C 0.066 177.793 177.584 0.240 0.000 1.103 325 A CA -0.524 51.689 52.037 0.294 0.000 0.789 325 A CB 0.188 19.332 19.000 0.240 0.000 1.035 325 A HN 0.671 nan 8.150 nan 0.000 0.491 326 K N 1.685 122.259 120.400 0.289 0.000 2.447 326 K HA 0.005 4.336 4.320 0.017 0.000 0.281 326 K C 0.382 177.086 176.600 0.173 0.000 1.031 326 K CA 0.014 56.388 56.287 0.145 0.000 1.019 326 K CB 0.688 33.190 32.500 0.003 0.000 0.918 326 K HN 0.591 nan 8.250 nan 0.000 0.476 327 K N 1.508 121.963 120.400 0.091 0.000 2.280 327 K HA -0.110 4.220 4.320 0.017 0.000 0.202 327 K C 0.257 176.869 176.600 0.020 0.000 1.047 327 K CA 1.024 57.367 56.287 0.092 0.000 0.942 327 K CB -0.074 32.474 32.500 0.081 0.000 0.739 327 K HN 0.416 nan 8.250 nan 0.000 0.457 328 N N -1.149 117.524 118.700 -0.045 0.000 2.446 328 N HA 0.258 5.009 4.740 0.017 0.000 0.272 328 N C -1.378 174.077 175.510 -0.092 0.000 1.127 328 N CA -0.441 52.537 53.050 -0.120 0.000 0.896 328 N CB 0.937 39.421 38.487 -0.006 0.000 1.658 328 N HN -0.184 nan 8.380 nan 0.000 0.483 329 L N 0.000 121.170 121.223 -0.088 0.000 2.949 329 L HA 0.000 4.350 4.340 0.017 0.000 0.249 329 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 329 L CB 0.000 42.063 42.059 0.006 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502