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 2ogy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIIGERING MFGDIKRAIQ ERDPAPVQEW ARRQEEGGAR ALDLNVGPAV DATA SEQUENCE QDKVSAMEWL VEVTQEVSNL TLCLDSTNIK AIEAGLKKCK NRAMINSTNA DATA SEQUENCE EREKVEKLFP LAVEHGAALI GLTMNKTGIP KDSDTRLAFA MELVAAADEF DATA SEQUENCE GLPMEDLYID PLILPANVAQ DHAPEVLKTL QQIKMLADPA PKTVLGLSAV DATA SEQUENCE SQNCQNRPLI NRTFLAMAMA CGLDAAIADA CDEALIETAA TAEILLNQTV DATA SEQUENCE YCDSFVKMFK TR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.447 176.300 0.246 0.000 1.140 1 M CA 0.000 55.428 55.300 0.213 0.000 0.988 1 M CB 0.000 32.720 32.600 0.200 0.000 1.302 2 L N 6.467 127.795 121.223 0.176 0.000 2.255 2 L HA 0.693 5.032 4.340 -0.000 0.000 0.289 2 L C -1.358 175.587 176.870 0.125 0.000 1.046 2 L CA -0.196 54.721 54.840 0.129 0.000 0.816 2 L CB 0.529 42.656 42.059 0.113 0.000 1.197 2 L HN 0.680 nan 8.230 nan 0.000 0.427 3 I N 6.850 127.503 120.570 0.138 0.000 2.352 3 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 3 I C 0.109 176.257 176.117 0.051 0.000 1.036 3 I CA -0.117 61.256 61.300 0.121 0.000 1.336 3 I CB 0.984 39.094 38.000 0.183 0.000 1.407 3 I HN 0.563 nan 8.210 nan 0.000 0.497 4 I N 5.700 126.286 120.570 0.026 0.000 2.330 4 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 4 I C 1.070 177.182 176.117 -0.008 0.000 1.025 4 I CA -0.550 60.743 61.300 -0.012 0.000 1.197 4 I CB 1.237 39.211 38.000 -0.043 0.000 1.358 4 I HN 0.624 nan 8.210 nan 0.000 0.467 5 G N 4.945 113.738 108.800 -0.012 0.000 2.150 5 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.250 5 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.250 5 G C 0.910 175.777 174.900 -0.055 0.000 1.179 5 G CA -0.168 44.916 45.100 -0.027 0.000 0.934 5 G HN 0.932 nan 8.290 nan 0.000 0.453 6 E N 2.069 122.227 120.200 -0.070 0.000 2.400 6 E HA -0.000 4.349 4.350 -0.000 0.000 0.195 6 E C 2.097 178.619 176.600 -0.130 0.000 1.012 6 E CA -0.358 56.010 56.400 -0.054 0.000 0.875 6 E CB 0.055 29.757 29.700 0.003 0.000 0.859 6 E HN 0.359 nan 8.360 nan 0.000 0.498 7 R N 1.553 121.838 120.500 -0.359 0.000 2.127 7 R HA 0.050 4.389 4.340 -0.000 0.000 0.238 7 R C 0.850 176.737 176.300 -0.688 0.000 1.134 7 R CA 0.842 56.446 56.100 -0.827 0.000 0.975 7 R CB -0.448 29.119 30.300 -1.221 0.000 0.865 7 R HN 0.271 nan 8.270 nan 0.000 0.447 8 I N 1.643 122.023 120.570 -0.316 0.000 2.268 8 I HA 0.076 4.246 4.170 -0.000 0.000 0.298 8 I C -0.086 176.019 176.117 -0.020 0.000 1.185 8 I CA -0.117 61.094 61.300 -0.148 0.000 1.548 8 I CB -0.477 37.488 38.000 -0.059 0.000 1.492 8 I HN 0.082 nan 8.210 nan 0.000 0.711 9 N N 3.138 121.885 118.700 0.078 0.000 2.410 9 N HA 0.213 4.953 4.740 -0.000 0.000 0.287 9 N C 0.915 176.552 175.510 0.211 0.000 1.044 9 N CA -0.324 52.836 53.050 0.183 0.000 0.881 9 N CB 2.310 40.969 38.487 0.287 0.000 1.405 9 N HN 0.422 nan 8.380 nan 0.000 0.490 10 G N 2.929 111.793 108.800 0.107 0.000 2.516 10 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 10 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 10 G C 1.419 176.340 174.900 0.036 0.000 1.107 10 G CA 1.248 46.396 45.100 0.079 0.000 0.747 10 G HN 0.759 nan 8.290 nan 0.000 0.567 11 M N -1.479 118.101 119.600 -0.034 0.000 2.374 11 M HA 0.295 4.775 4.480 -0.000 0.000 0.264 11 M C 0.242 176.407 176.300 -0.226 0.000 1.067 11 M CA 0.586 55.782 55.300 -0.173 0.000 1.103 11 M CB -0.214 32.204 32.600 -0.305 0.000 1.402 11 M HN -0.072 nan 8.290 nan 0.000 0.444 12 F N 1.781 121.703 119.950 -0.046 0.000 2.456 12 F HA 0.428 4.955 4.527 -0.000 0.000 0.358 12 F C 1.798 177.595 175.800 -0.005 0.000 1.095 12 F CA 0.148 58.123 58.000 -0.042 0.000 1.216 12 F CB 0.831 39.774 39.000 -0.095 0.000 1.125 12 F HN 0.116 nan 8.300 nan 0.000 0.549 13 G N 2.004 110.906 108.800 0.169 0.000 2.476 13 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 13 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 13 G C 1.379 176.360 174.900 0.135 0.000 1.164 13 G CA 1.177 46.348 45.100 0.118 0.000 0.768 13 G HN 0.737 nan 8.290 nan 0.000 0.560 14 D N 0.881 121.390 120.400 0.180 0.000 2.144 14 D HA -0.108 4.531 4.640 -0.000 0.000 0.200 14 D C 2.300 178.709 176.300 0.182 0.000 0.978 14 D CA 0.555 54.664 54.000 0.182 0.000 0.833 14 D CB -0.456 40.490 40.800 0.244 0.000 0.961 14 D HN 0.306 nan 8.370 nan 0.000 0.470 15 I N 0.869 121.552 120.570 0.188 0.000 2.353 15 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 15 I C 2.443 178.646 176.117 0.144 0.000 1.119 15 I CA 0.736 62.141 61.300 0.175 0.000 1.417 15 I CB -0.907 37.182 38.000 0.148 0.000 1.078 15 I HN 0.115 nan 8.210 nan 0.000 0.421 16 K N 1.273 121.742 120.400 0.116 0.000 2.032 16 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 16 K C 2.403 179.028 176.600 0.043 0.000 1.048 16 K CA 1.495 57.822 56.287 0.067 0.000 0.927 16 K CB -0.075 32.452 32.500 0.046 0.000 0.712 16 K HN 0.108 nan 8.250 nan 0.000 0.441 17 R N 0.144 120.676 120.500 0.054 0.000 2.092 17 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 17 R C 2.124 178.437 176.300 0.020 0.000 1.119 17 R CA 1.268 57.386 56.100 0.030 0.000 0.970 17 R CB -0.313 30.013 30.300 0.044 0.000 0.864 17 R HN 0.279 nan 8.270 nan 0.000 0.440 18 A N 1.335 124.202 122.820 0.078 0.000 1.908 18 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 18 A C 2.163 179.726 177.584 -0.035 0.000 1.181 18 A CA 1.445 53.552 52.037 0.116 0.000 0.627 18 A CB -0.472 18.682 19.000 0.258 0.000 0.818 18 A HN 0.368 nan 8.150 nan 0.000 0.445 19 I N -1.026 119.527 120.570 -0.028 0.000 2.163 19 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 19 I C 2.778 178.688 176.117 -0.345 0.000 1.081 19 I CA 1.776 62.933 61.300 -0.238 0.000 1.353 19 I CB -0.322 37.677 38.000 -0.002 0.000 1.054 19 I HN 0.414 nan 8.210 nan 0.000 0.407 20 Q N 1.180 120.877 119.800 -0.172 0.000 2.096 20 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 20 Q C 1.801 177.691 176.000 -0.184 0.000 0.982 20 Q CA 1.700 57.411 55.803 -0.153 0.000 0.850 20 Q CB -0.047 28.643 28.738 -0.080 0.000 0.901 20 Q HN 0.389 nan 8.270 nan 0.000 0.422 21 E N -0.107 119.991 120.200 -0.170 0.000 2.474 21 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 21 E C -0.137 176.333 176.600 -0.216 0.000 1.041 21 E CA 0.034 56.349 56.400 -0.142 0.000 0.874 21 E CB 0.354 30.015 29.700 -0.064 0.000 0.914 21 E HN 0.183 nan 8.360 nan 0.000 0.498 22 R N 1.872 122.102 120.500 -0.450 0.000 3.336 22 R HA -0.156 4.184 4.340 -0.000 0.000 0.260 22 R C -0.588 175.659 176.300 -0.089 0.000 1.032 22 R CA 0.559 56.229 56.100 -0.716 0.000 0.693 22 R CB -2.404 27.558 30.300 -0.564 0.000 1.134 22 R HN 0.199 nan 8.270 nan 0.000 0.433 23 D N 0.032 120.482 120.400 0.082 0.000 2.427 23 D HA 0.332 4.972 4.640 -0.000 0.000 0.226 23 D C -1.501 175.088 176.300 0.482 0.000 1.076 23 D CA -2.470 51.678 54.000 0.246 0.000 0.849 23 D CB 1.295 42.173 40.800 0.131 0.000 1.052 23 D HN -0.029 nan 8.370 nan 0.000 0.515 24 P HA -0.047 nan 4.420 nan 0.000 0.218 24 P C 1.116 178.473 177.300 0.095 0.000 1.149 24 P CA 1.043 64.262 63.100 0.198 0.000 0.817 24 P CB 0.231 31.975 31.700 0.072 0.000 0.785 25 A N 0.716 123.595 122.820 0.098 0.000 1.869 25 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 25 A C 0.048 177.657 177.584 0.043 0.000 1.203 25 A CA 2.546 54.611 52.037 0.047 0.000 0.638 25 A CB -2.409 16.614 19.000 0.038 0.000 0.831 25 A HN 0.203 nan 8.150 nan 0.000 0.450 26 P HA -0.127 nan 4.420 nan 0.000 0.216 26 P C 1.619 179.029 177.300 0.183 0.000 1.153 26 P CA 1.681 64.852 63.100 0.118 0.000 0.858 26 P CB -0.168 31.642 31.700 0.183 0.000 0.789 27 V N -0.391 119.627 119.914 0.173 0.000 2.307 27 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 27 V C 2.441 178.578 176.094 0.070 0.000 1.045 27 V CA 1.808 64.190 62.300 0.138 0.000 1.024 27 V CB -1.372 30.467 31.823 0.027 0.000 0.651 27 V HN 0.164 nan 8.190 nan 0.000 0.449 28 Q N -0.365 119.435 119.800 0.000 0.000 2.167 28 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 28 Q C 2.270 178.260 176.000 -0.017 0.000 0.970 28 Q CA 1.537 57.324 55.803 -0.028 0.000 0.855 28 Q CB -0.126 28.579 28.738 -0.053 0.000 0.911 28 Q HN 0.611 nan 8.270 nan 0.000 0.438 29 E N 0.266 120.445 120.200 -0.035 0.000 2.072 29 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 29 E C 1.262 177.793 176.600 -0.115 0.000 0.985 29 E CA 1.240 57.569 56.400 -0.119 0.000 0.801 29 E CB -0.245 29.326 29.700 -0.215 0.000 0.750 29 E HN 0.394 nan 8.360 nan 0.000 0.452 30 W N 0.274 121.542 121.300 -0.053 0.000 2.402 30 W HA -0.026 4.634 4.660 -0.000 0.000 0.286 30 W C 2.285 178.763 176.519 -0.067 0.000 1.221 30 W CA 0.903 58.207 57.345 -0.069 0.000 1.257 30 W CB -0.077 29.331 29.460 -0.087 0.000 1.120 30 W HN 0.186 nan 8.180 nan 0.000 0.551 31 A N 0.590 123.511 122.820 0.167 0.000 1.873 31 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 31 A C 1.929 179.541 177.584 0.047 0.000 1.186 31 A CA 1.507 53.589 52.037 0.075 0.000 0.616 31 A CB -0.676 18.334 19.000 0.016 0.000 0.823 31 A HN 0.257 nan 8.150 nan 0.000 0.442 32 R N -0.717 119.794 120.500 0.018 0.000 2.075 32 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 32 R C 2.460 178.762 176.300 0.003 0.000 1.126 32 R CA 1.428 57.524 56.100 -0.007 0.000 0.963 32 R CB -0.295 29.985 30.300 -0.034 0.000 0.858 32 R HN 0.477 nan 8.270 nan 0.000 0.435 33 R N 0.689 121.194 120.500 0.007 0.000 2.081 33 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 33 R C 2.345 178.697 176.300 0.085 0.000 1.131 33 R CA 1.466 57.575 56.100 0.016 0.000 0.960 33 R CB -0.160 30.110 30.300 -0.049 0.000 0.856 33 R HN 0.358 nan 8.270 nan 0.000 0.436 34 Q N 0.154 120.035 119.800 0.136 0.000 2.119 34 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 34 Q C 1.995 178.031 176.000 0.059 0.000 0.972 34 Q CA 1.233 57.102 55.803 0.110 0.000 0.847 34 Q CB 0.016 28.812 28.738 0.097 0.000 0.903 34 Q HN 0.403 nan 8.270 nan 0.000 0.433 35 E N 1.152 121.373 120.200 0.035 0.000 2.047 35 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 35 E C 1.619 178.224 176.600 0.008 0.000 0.987 35 E CA 0.977 57.383 56.400 0.009 0.000 0.799 35 E CB 0.164 29.860 29.700 -0.006 0.000 0.752 35 E HN 0.348 nan 8.360 nan 0.000 0.449 36 E N -0.532 119.675 120.200 0.012 0.000 2.160 36 E HA -0.153 4.196 4.350 -0.000 0.000 0.195 36 E C 1.973 178.591 176.600 0.029 0.000 0.991 36 E CA 0.819 57.225 56.400 0.009 0.000 0.810 36 E CB -0.177 29.523 29.700 0.000 0.000 0.742 36 E HN 0.382 nan 8.360 nan 0.000 0.466 37 G N -0.186 108.644 108.800 0.049 0.000 2.471 37 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.219 37 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.219 37 G C 1.101 176.066 174.900 0.108 0.000 1.125 37 G CA 0.699 45.845 45.100 0.076 0.000 0.775 37 G HN 0.454 nan 8.290 nan 0.000 0.548 38 G N -1.838 107.009 108.800 0.079 0.000 2.370 38 G HA2 0.259 4.219 3.960 -0.000 0.000 0.174 38 G HA3 0.259 4.219 3.960 -0.000 0.000 0.174 38 G C 0.380 175.293 174.900 0.022 0.000 1.002 38 G CA 0.122 45.265 45.100 0.072 0.000 0.730 38 G HN 1.105 nan 8.290 nan 0.000 0.497 39 A N 0.421 123.265 122.820 0.039 0.000 2.425 39 A HA 0.702 5.022 4.320 -0.000 0.000 0.249 39 A C 1.166 178.733 177.584 -0.029 0.000 1.084 39 A CA 0.213 52.261 52.037 0.020 0.000 0.781 39 A CB 0.335 19.351 19.000 0.027 0.000 1.019 39 A HN 0.201 nan 8.150 nan 0.000 0.490 40 R N 0.270 120.746 120.500 -0.039 0.000 2.543 40 R HA 0.450 4.790 4.340 -0.000 0.000 0.323 40 R C -0.355 175.919 176.300 -0.044 0.000 1.002 40 R CA 0.762 56.829 56.100 -0.054 0.000 1.106 40 R CB 0.179 30.432 30.300 -0.077 0.000 1.280 40 R HN 0.868 nan 8.270 nan 0.000 0.549 41 A N 0.768 123.565 122.820 -0.038 0.000 2.566 41 A HA 0.626 4.945 4.320 -0.000 0.000 0.297 41 A C -1.346 176.213 177.584 -0.043 0.000 1.059 41 A CA -0.609 51.398 52.037 -0.050 0.000 0.691 41 A CB 1.298 20.255 19.000 -0.071 0.000 1.282 41 A HN 0.118 nan 8.150 nan 0.000 0.401 42 L N 1.896 123.090 121.223 -0.048 0.000 2.325 42 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 42 L C -0.600 176.239 176.870 -0.052 0.000 1.004 42 L CA -0.742 54.072 54.840 -0.043 0.000 0.823 42 L CB 1.759 43.796 42.059 -0.037 0.000 1.236 42 L HN 0.848 nan 8.230 nan 0.000 0.415 43 D N 3.613 123.983 120.400 -0.050 0.000 2.350 43 D HA 0.399 5.039 4.640 -0.000 0.000 0.249 43 D C -0.853 175.424 176.300 -0.038 0.000 1.119 43 D CA 0.136 54.108 54.000 -0.047 0.000 0.886 43 D CB 0.879 41.656 40.800 -0.037 0.000 1.195 43 D HN 0.306 nan 8.370 nan 0.000 0.437 44 L N 4.260 125.464 121.223 -0.032 0.000 2.345 44 L HA 0.389 4.729 4.340 -0.000 0.000 0.274 44 L C -0.375 176.493 176.870 -0.003 0.000 0.999 44 L CA -0.800 54.031 54.840 -0.016 0.000 0.849 44 L CB 1.225 43.271 42.059 -0.023 0.000 1.220 44 L HN 0.392 nan 8.230 nan 0.000 0.422 45 N N 2.209 120.918 118.700 0.016 0.000 2.448 45 N HA 0.176 4.916 4.740 -0.000 0.000 0.279 45 N C 0.517 176.052 175.510 0.042 0.000 1.025 45 N CA -0.383 52.679 53.050 0.020 0.000 0.898 45 N CB 2.654 41.152 38.487 0.018 0.000 1.303 45 N HN 0.408 nan 8.380 nan 0.000 0.495 46 V N 1.391 121.329 119.914 0.040 0.000 3.141 46 V HA 0.308 4.428 4.120 -0.000 0.000 0.265 46 V C 1.047 177.164 176.094 0.037 0.000 1.126 46 V CA 1.017 63.350 62.300 0.055 0.000 1.141 46 V CB -1.427 30.427 31.823 0.051 0.000 0.743 46 V HN 0.846 nan 8.190 nan 0.000 0.492 47 G N 0.887 109.698 108.800 0.018 0.000 2.781 47 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.683 47 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.683 47 G C -1.265 173.629 174.900 -0.009 0.000 1.390 47 G CA -0.073 45.027 45.100 -0.000 0.000 0.850 47 G HN 0.393 nan 8.290 nan 0.000 0.557 48 P HA 0.166 nan 4.420 nan 0.000 0.239 48 P C 1.804 179.092 177.300 -0.019 0.000 1.188 48 P CA 1.598 64.686 63.100 -0.021 0.000 0.794 48 P CB 0.178 31.860 31.700 -0.029 0.000 0.937 49 A N 0.841 123.650 122.820 -0.018 0.000 1.877 49 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 49 A C 1.412 178.985 177.584 -0.020 0.000 1.186 49 A CA 0.849 52.875 52.037 -0.018 0.000 0.620 49 A CB -1.404 17.586 19.000 -0.016 0.000 0.822 49 A HN 0.168 nan 8.150 nan 0.000 0.443 50 V N 1.329 121.232 119.914 -0.019 0.000 2.673 50 V HA 0.016 4.136 4.120 -0.000 0.000 0.303 50 V C 1.544 177.624 176.094 -0.024 0.000 1.046 50 V CA 0.880 63.164 62.300 -0.027 0.000 1.126 50 V CB 1.108 32.914 31.823 -0.028 0.000 0.934 50 V HN 0.876 nan 8.190 nan 0.000 0.487 51 Q N 4.423 124.205 119.800 -0.029 0.000 1.994 51 Q HA -0.066 4.273 4.340 -0.000 0.000 0.198 51 Q C 0.831 176.819 176.000 -0.020 0.000 0.976 51 Q CA 1.761 57.549 55.803 -0.024 0.000 0.828 51 Q CB -0.250 28.473 28.738 -0.026 0.000 0.894 51 Q HN 0.727 nan 8.270 nan 0.000 0.432 52 D N 0.230 120.615 120.400 -0.024 0.000 2.441 52 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 52 D C -0.194 176.100 176.300 -0.009 0.000 1.156 52 D CA -0.091 53.899 54.000 -0.017 0.000 0.896 52 D CB 0.734 41.522 40.800 -0.020 0.000 1.028 52 D HN 0.291 nan 8.370 nan 0.000 0.509 53 K N 1.722 122.120 120.400 -0.004 0.000 2.296 53 K HA 0.005 4.325 4.320 -0.000 0.000 0.200 53 K C 1.733 178.341 176.600 0.013 0.000 1.048 53 K CA 0.310 56.600 56.287 0.005 0.000 0.966 53 K CB 0.584 33.083 32.500 -0.001 0.000 0.754 53 K HN 0.234 nan 8.250 nan 0.000 0.466 54 V N 1.221 121.141 119.914 0.010 0.000 2.346 54 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 54 V C 2.273 178.385 176.094 0.030 0.000 1.037 54 V CA 2.176 64.484 62.300 0.014 0.000 1.029 54 V CB -0.173 31.654 31.823 0.008 0.000 0.663 54 V HN 0.389 nan 8.190 nan 0.000 0.454 55 S N 0.675 116.393 115.700 0.030 0.000 2.489 55 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 55 S C 1.954 176.609 174.600 0.091 0.000 0.995 55 S CA 0.942 59.172 58.200 0.051 0.000 0.934 55 S CB -0.149 63.068 63.200 0.028 0.000 0.771 55 S HN 0.502 nan 8.310 nan 0.000 0.522 56 A N 1.717 124.579 122.820 0.071 0.000 1.929 56 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 56 A C 2.167 179.861 177.584 0.185 0.000 1.176 56 A CA 1.511 53.617 52.037 0.115 0.000 0.628 56 A CB -0.660 18.373 19.000 0.055 0.000 0.816 56 A HN 0.527 nan 8.150 nan 0.000 0.444 57 M N 0.359 120.023 119.600 0.107 0.000 2.175 57 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 57 M C 1.630 177.977 176.300 0.079 0.000 1.063 57 M CA 1.824 57.171 55.300 0.079 0.000 1.119 57 M CB -0.553 32.066 32.600 0.031 0.000 1.377 57 M HN 0.514 nan 8.290 nan 0.000 0.415 58 E N -1.549 118.705 120.200 0.090 0.000 2.106 58 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 58 E C 1.706 178.371 176.600 0.109 0.000 0.984 58 E CA 1.459 57.904 56.400 0.075 0.000 0.806 58 E CB -0.482 29.263 29.700 0.076 0.000 0.750 58 E HN 0.731 nan 8.360 nan 0.000 0.458 59 W N 1.577 122.873 121.300 -0.007 0.000 2.355 59 W HA -0.133 4.526 4.660 -0.000 0.000 0.309 59 W C 1.744 178.263 176.519 -0.001 0.000 1.206 59 W CA 1.231 58.574 57.345 -0.002 0.000 1.284 59 W CB -0.287 29.174 29.460 0.001 0.000 1.145 59 W HN -0.052 nan 8.180 nan 0.000 0.502 60 L N -0.296 120.973 121.223 0.077 0.000 2.042 60 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 60 L C 2.273 179.032 176.870 -0.185 0.000 1.076 60 L CA 1.495 56.268 54.840 -0.111 0.000 0.749 60 L CB -1.332 40.759 42.059 0.053 0.000 0.893 60 L HN -0.128 nan 8.230 nan 0.000 0.432 61 V N -0.194 119.660 119.914 -0.100 0.000 2.343 61 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 61 V C 2.365 178.376 176.094 -0.139 0.000 1.051 61 V CA 1.797 64.038 62.300 -0.098 0.000 1.036 61 V CB -0.462 31.327 31.823 -0.057 0.000 0.654 61 V HN 0.474 nan 8.190 nan 0.000 0.451 62 E N 0.341 120.441 120.200 -0.167 0.000 2.028 62 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 62 E C 2.266 178.711 176.600 -0.258 0.000 0.988 62 E CA 1.811 58.104 56.400 -0.179 0.000 0.799 62 E CB -0.368 29.247 29.700 -0.142 0.000 0.755 62 E HN 0.620 nan 8.360 nan 0.000 0.447 63 V N -0.492 119.142 119.914 -0.467 0.000 2.626 63 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 63 V C 2.028 177.945 176.094 -0.294 0.000 1.067 63 V CA 1.962 63.986 62.300 -0.461 0.000 1.081 63 V CB -0.782 30.547 31.823 -0.825 0.000 0.686 63 V HN 0.119 nan 8.190 nan 0.000 0.468 64 T N 1.955 116.353 114.554 -0.260 0.000 2.732 64 T HA -0.164 4.186 4.350 -0.000 0.000 0.261 64 T C 1.900 176.533 174.700 -0.112 0.000 1.040 64 T CA 1.959 63.964 62.100 -0.158 0.000 1.145 64 T CB -0.391 68.401 68.868 -0.127 0.000 0.866 64 T HN 0.860 nan 8.240 nan 0.000 0.427 65 Q N 1.184 120.920 119.800 -0.106 0.000 2.437 65 Q HA -0.054 4.286 4.340 -0.000 0.000 0.210 65 Q C 1.931 177.888 176.000 -0.072 0.000 0.972 65 Q CA 1.224 56.981 55.803 -0.077 0.000 0.903 65 Q CB -0.307 28.391 28.738 -0.067 0.000 0.967 65 Q HN 0.608 nan 8.270 nan 0.000 0.486 66 E N 1.339 121.485 120.200 -0.090 0.000 2.150 66 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 66 E C 1.693 178.255 176.600 -0.062 0.000 0.985 66 E CA 1.681 58.035 56.400 -0.076 0.000 0.814 66 E CB 0.311 29.954 29.700 -0.094 0.000 0.752 66 E HN 0.425 nan 8.360 nan 0.000 0.466 67 V N -2.722 117.153 119.914 -0.065 0.000 3.605 67 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 67 V C 0.398 176.466 176.094 -0.044 0.000 1.386 67 V CA -0.018 62.251 62.300 -0.051 0.000 1.053 67 V CB 0.979 32.771 31.823 -0.052 0.000 0.857 67 V HN 0.079 nan 8.190 nan 0.000 0.436 68 S N 0.365 116.036 115.700 -0.048 0.000 2.536 68 S HA 0.503 4.973 4.470 -0.000 0.000 0.287 68 S C 0.029 174.605 174.600 -0.040 0.000 1.101 68 S CA -0.447 57.729 58.200 -0.040 0.000 0.950 68 S CB 1.646 64.823 63.200 -0.038 0.000 1.056 68 S HN 0.468 nan 8.310 nan 0.000 0.481 69 N N 2.142 120.820 118.700 -0.035 0.000 2.236 69 N HA 0.176 4.916 4.740 -0.000 0.000 0.196 69 N C -0.583 174.907 175.510 -0.033 0.000 1.114 69 N CA -0.276 52.755 53.050 -0.033 0.000 0.859 69 N CB 0.122 38.592 38.487 -0.029 0.000 0.982 69 N HN 0.328 nan 8.380 nan 0.000 0.493 70 L N 1.496 122.697 121.223 -0.036 0.000 2.483 70 L HA 0.032 4.372 4.340 -0.000 0.000 0.276 70 L C 0.784 177.629 176.870 -0.041 0.000 1.213 70 L CA 0.687 55.504 54.840 -0.037 0.000 0.843 70 L CB 0.274 42.312 42.059 -0.036 0.000 1.107 70 L HN 0.023 nan 8.230 nan 0.000 0.487 71 T N 4.451 118.979 114.554 -0.042 0.000 2.928 71 T HA 0.212 4.562 4.350 -0.000 0.000 0.305 71 T C 0.169 174.835 174.700 -0.057 0.000 1.035 71 T CA -0.111 61.960 62.100 -0.048 0.000 1.145 71 T CB -0.123 68.713 68.868 -0.053 0.000 0.963 71 T HN 0.252 nan 8.240 nan 0.000 0.545 72 L N 2.737 123.924 121.223 -0.060 0.000 2.282 72 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 72 L C 0.389 177.212 176.870 -0.078 0.000 1.033 72 L CA -0.789 54.012 54.840 -0.065 0.000 0.807 72 L CB 1.208 43.230 42.059 -0.062 0.000 1.209 72 L HN 0.711 nan 8.230 nan 0.000 0.423 73 C N 6.306 125.557 119.300 -0.081 0.000 2.176 73 C HA 0.367 4.827 4.460 -0.000 0.000 0.329 73 C C 0.522 175.465 174.990 -0.077 0.000 1.113 73 C CA -0.799 58.163 59.018 -0.094 0.000 1.562 73 C CB -1.173 26.505 27.740 -0.104 0.000 2.040 73 C HN 0.634 nan 8.230 nan 0.000 0.460 74 L N 5.368 126.543 121.223 -0.080 0.000 2.485 74 L HA 0.197 4.537 4.340 -0.000 0.000 0.279 74 L C 0.345 177.178 176.870 -0.062 0.000 1.124 74 L CA 0.464 55.263 54.840 -0.067 0.000 0.888 74 L CB -0.084 41.927 42.059 -0.079 0.000 1.217 74 L HN 0.610 nan 8.230 nan 0.000 0.464 75 D N 3.072 123.444 120.400 -0.046 0.000 2.485 75 D HA 0.330 4.970 4.640 -0.000 0.000 0.221 75 D C -0.603 175.679 176.300 -0.029 0.000 1.112 75 D CA 0.226 54.203 54.000 -0.038 0.000 0.911 75 D CB 0.980 41.762 40.800 -0.029 0.000 1.019 75 D HN 0.428 nan 8.370 nan 0.000 0.516 76 S N 1.292 116.971 115.700 -0.035 0.000 2.547 76 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 76 S C 0.796 175.376 174.600 -0.033 0.000 1.150 76 S CA -0.327 57.855 58.200 -0.029 0.000 0.850 76 S CB 1.119 64.304 63.200 -0.025 0.000 1.118 76 S HN 0.325 nan 8.310 nan 0.000 0.461 77 T N -0.105 114.432 114.554 -0.028 0.000 3.065 77 T HA 0.214 4.564 4.350 -0.000 0.000 0.252 77 T C 0.534 175.219 174.700 -0.026 0.000 1.099 77 T CA 0.065 62.147 62.100 -0.029 0.000 1.063 77 T CB -0.339 68.513 68.868 -0.026 0.000 0.948 77 T HN 0.441 nan 8.240 nan 0.000 0.506 78 N N 1.615 120.300 118.700 -0.024 0.000 2.415 78 N HA 0.225 4.965 4.740 -0.000 0.000 0.246 78 N C 0.894 176.389 175.510 -0.024 0.000 1.078 78 N CA -0.310 52.728 53.050 -0.020 0.000 0.942 78 N CB 0.426 38.904 38.487 -0.016 0.000 1.140 78 N HN 0.308 nan 8.380 nan 0.000 0.501 79 I N 3.098 123.653 120.570 -0.025 0.000 2.361 79 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 79 I C 1.930 178.032 176.117 -0.025 0.000 1.133 79 I CA 1.042 62.325 61.300 -0.029 0.000 1.413 79 I CB 0.034 38.019 38.000 -0.025 0.000 1.073 79 I HN 0.480 nan 8.210 nan 0.000 0.424 80 K N 0.966 121.356 120.400 -0.016 0.000 2.097 80 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 80 K C 2.288 178.879 176.600 -0.015 0.000 1.050 80 K CA 1.376 57.656 56.287 -0.011 0.000 0.938 80 K CB -0.205 32.292 32.500 -0.005 0.000 0.718 80 K HN 0.303 nan 8.250 nan 0.000 0.442 81 A N 1.428 124.238 122.820 -0.016 0.000 1.898 81 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 81 A C 2.095 179.660 177.584 -0.031 0.000 1.181 81 A CA 1.154 53.182 52.037 -0.015 0.000 0.620 81 A CB -0.501 18.493 19.000 -0.011 0.000 0.819 81 A HN 0.152 nan 8.150 nan 0.000 0.442 82 I N -0.583 119.961 120.570 -0.045 0.000 2.179 82 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 82 I C 2.529 178.586 176.117 -0.101 0.000 1.088 82 I CA 1.563 62.819 61.300 -0.072 0.000 1.357 82 I CB -0.470 37.484 38.000 -0.077 0.000 1.051 82 I HN 0.425 nan 8.210 nan 0.000 0.409 83 E N 1.004 121.157 120.200 -0.077 0.000 2.038 83 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 83 E C 2.343 178.902 176.600 -0.069 0.000 1.000 83 E CA 1.490 57.844 56.400 -0.078 0.000 0.803 83 E CB -0.239 29.452 29.700 -0.014 0.000 0.750 83 E HN 0.507 nan 8.360 nan 0.000 0.448 84 A N 0.928 123.727 122.820 -0.034 0.000 1.978 84 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 84 A C 2.324 179.890 177.584 -0.030 0.000 1.170 84 A CA 1.797 53.824 52.037 -0.016 0.000 0.636 84 A CB -1.001 17.999 19.000 -0.000 0.000 0.810 84 A HN 0.380 nan 8.150 nan 0.000 0.448 85 G N -0.267 108.502 108.800 -0.052 0.000 2.404 85 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 85 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 85 G C 1.538 176.382 174.900 -0.093 0.000 1.189 85 G CA 0.861 45.926 45.100 -0.058 0.000 0.789 85 G HN 0.413 nan 8.290 nan 0.000 0.533 86 L N 0.281 121.401 121.223 -0.171 0.000 2.043 86 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 86 L C 2.817 179.596 176.870 -0.152 0.000 1.075 86 L CA 1.660 56.334 54.840 -0.276 0.000 0.752 86 L CB -0.284 41.356 42.059 -0.699 0.000 0.891 86 L HN 0.232 nan 8.230 nan 0.000 0.432 87 K N -0.160 120.194 120.400 -0.077 0.000 2.283 87 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 87 K C 1.963 178.573 176.600 0.017 0.000 1.048 87 K CA 0.888 57.196 56.287 0.035 0.000 0.948 87 K CB 0.237 32.769 32.500 0.053 0.000 0.742 87 K HN 0.120 nan 8.250 nan 0.000 0.458 88 K N 0.158 120.551 120.400 -0.011 0.000 2.262 88 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 88 K C 0.550 177.139 176.600 -0.018 0.000 1.049 88 K CA 0.143 56.424 56.287 -0.010 0.000 0.979 88 K CB -0.117 32.374 32.500 -0.014 0.000 0.773 88 K HN 0.133 nan 8.250 nan 0.000 0.474 89 C N 3.184 122.467 119.300 -0.027 0.000 2.634 89 C HA 0.050 4.510 4.460 -0.000 0.000 0.418 89 C C 1.894 176.878 174.990 -0.010 0.000 1.373 89 C CA -0.172 58.829 59.018 -0.028 0.000 1.756 89 C CB -0.113 27.603 27.740 -0.040 0.000 2.589 89 C HN 0.476 nan 8.230 nan 0.000 0.602 90 K N 2.606 122.996 120.400 -0.015 0.000 2.334 90 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 90 K C 0.352 176.949 176.600 -0.006 0.000 1.045 90 K CA 0.456 56.739 56.287 -0.008 0.000 1.004 90 K CB 0.198 32.690 32.500 -0.014 0.000 0.837 90 K HN 0.596 nan 8.250 nan 0.000 0.510 91 N N 1.584 120.276 118.700 -0.013 0.000 2.483 91 N HA 0.141 4.881 4.740 -0.000 0.000 0.285 91 N C -1.006 174.499 175.510 -0.008 0.000 1.210 91 N CA -0.689 52.354 53.050 -0.012 0.000 0.931 91 N CB 1.389 39.863 38.487 -0.021 0.000 1.220 91 N HN 0.052 nan 8.380 nan 0.000 0.542 92 R N 0.501 120.998 120.500 -0.004 0.000 2.585 92 R HA 0.244 4.584 4.340 -0.000 0.000 0.275 92 R C -0.407 175.882 176.300 -0.018 0.000 1.018 92 R CA 0.051 56.151 56.100 0.001 0.000 1.072 92 R CB 0.186 30.490 30.300 0.008 0.000 0.953 92 R HN 0.662 nan 8.270 nan 0.000 0.419 93 A N 4.418 127.225 122.820 -0.023 0.000 2.312 93 A HA 0.622 4.942 4.320 -0.000 0.000 0.310 93 A C -0.846 176.700 177.584 -0.063 0.000 1.139 93 A CA -0.819 51.187 52.037 -0.052 0.000 0.886 93 A CB 1.482 20.440 19.000 -0.071 0.000 1.350 93 A HN 0.771 nan 8.150 nan 0.000 0.479 94 M N 0.614 120.159 119.600 -0.092 0.000 2.393 94 M HA 0.600 5.080 4.480 -0.000 0.000 0.299 94 M C -1.963 174.267 176.300 -0.118 0.000 1.103 94 M CA -0.408 54.819 55.300 -0.121 0.000 0.910 94 M CB 1.362 33.853 32.600 -0.181 0.000 1.659 94 M HN 0.571 nan 8.290 nan 0.000 0.445 95 I N 3.983 124.482 120.570 -0.117 0.000 2.321 95 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 95 I C -0.604 175.446 176.117 -0.110 0.000 0.998 95 I CA -0.554 60.677 61.300 -0.115 0.000 1.227 95 I CB 1.339 39.265 38.000 -0.124 0.000 1.368 95 I HN 0.624 nan 8.210 nan 0.000 0.466 96 N N 5.487 124.131 118.700 -0.093 0.000 2.617 96 N HA 0.454 5.194 4.740 -0.000 0.000 0.263 96 N C -1.044 174.428 175.510 -0.062 0.000 1.074 96 N CA -0.233 52.771 53.050 -0.076 0.000 0.841 96 N CB 1.074 39.518 38.487 -0.071 0.000 1.221 96 N HN 0.745 nan 8.380 nan 0.000 0.529 97 S N 0.721 116.385 115.700 -0.060 0.000 2.755 97 S HA 0.578 5.048 4.470 -0.000 0.000 0.286 97 S C -1.018 173.541 174.600 -0.068 0.000 1.207 97 S CA -0.766 57.393 58.200 -0.068 0.000 0.892 97 S CB 1.555 64.728 63.200 -0.046 0.000 1.240 97 S HN 0.264 nan 8.310 nan 0.000 0.525 98 T N 0.776 115.288 114.554 -0.069 0.000 2.908 98 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 98 T C -0.856 173.840 174.700 -0.007 0.000 1.034 98 T CA -0.512 61.562 62.100 -0.044 0.000 1.010 98 T CB 0.895 69.725 68.868 -0.062 0.000 1.068 98 T HN 0.903 nan 8.240 nan 0.000 0.481 99 N N 1.709 120.409 118.700 -0.000 0.000 2.879 99 N HA 0.592 5.332 4.740 -0.000 0.000 0.329 99 N C 0.728 176.240 175.510 0.003 0.000 1.337 99 N CA -0.285 52.755 53.050 -0.017 0.000 0.844 99 N CB 0.089 38.535 38.487 -0.068 0.000 1.236 99 N HN 0.543 nan 8.380 nan 0.000 0.601 100 A N -1.576 121.189 122.820 -0.091 0.000 2.251 100 A HA 0.074 4.394 4.320 -0.000 0.000 0.209 100 A C 0.229 177.765 177.584 -0.079 0.000 1.187 100 A CA 0.127 52.119 52.037 -0.075 0.000 0.823 100 A CB -0.618 18.262 19.000 -0.201 0.000 0.846 100 A HN 0.499 nan 8.150 nan 0.000 0.486 101 E N 0.387 120.535 120.200 -0.087 0.000 2.366 101 E HA 0.047 4.397 4.350 -0.000 0.000 0.266 101 E C 1.098 177.699 176.600 0.002 0.000 1.015 101 E CA -0.112 56.257 56.400 -0.053 0.000 0.906 101 E CB 0.814 30.483 29.700 -0.052 0.000 0.979 101 E HN 0.358 nan 8.360 nan 0.000 0.443 102 R N 3.965 124.474 120.500 0.015 0.000 2.096 102 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 102 R C 1.714 178.036 176.300 0.036 0.000 1.139 102 R CA 2.233 58.356 56.100 0.038 0.000 0.952 102 R CB -0.191 30.134 30.300 0.042 0.000 0.854 102 R HN 0.650 nan 8.270 nan 0.000 0.436 103 E N -0.394 119.819 120.200 0.022 0.000 2.118 103 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 103 E C 1.437 178.044 176.600 0.010 0.000 0.992 103 E CA 1.270 57.680 56.400 0.016 0.000 0.804 103 E CB 0.128 29.833 29.700 0.008 0.000 0.741 103 E HN 0.147 nan 8.360 nan 0.000 0.458 104 K N -0.018 120.389 120.400 0.011 0.000 2.062 104 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 104 K C 2.177 178.799 176.600 0.037 0.000 1.051 104 K CA 0.617 56.910 56.287 0.011 0.000 0.941 104 K CB -0.417 32.086 32.500 0.005 0.000 0.719 104 K HN 0.092 nan 8.250 nan 0.000 0.440 105 V N 2.860 122.822 119.914 0.079 0.000 2.287 105 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 105 V C 2.112 178.194 176.094 -0.021 0.000 1.053 105 V CA 2.204 64.603 62.300 0.165 0.000 1.027 105 V CB -0.655 31.233 31.823 0.107 0.000 0.646 105 V HN 0.488 nan 8.190 nan 0.000 0.447 106 E N -0.058 120.089 120.200 -0.088 0.000 2.516 106 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 106 E C 1.735 178.210 176.600 -0.208 0.000 1.069 106 E CA 0.731 56.988 56.400 -0.238 0.000 0.876 106 E CB -0.123 29.594 29.700 0.029 0.000 0.843 106 E HN 0.596 nan 8.360 nan 0.000 0.530 107 K N 0.422 120.755 120.400 -0.112 0.000 2.240 107 K HA 0.173 4.493 4.320 -0.000 0.000 0.202 107 K C 2.065 178.616 176.600 -0.081 0.000 1.053 107 K CA 0.122 56.364 56.287 -0.074 0.000 0.973 107 K CB 0.221 32.701 32.500 -0.035 0.000 0.924 107 K HN 0.023 nan 8.250 nan 0.000 0.477 108 L N 0.041 121.222 121.223 -0.070 0.000 2.095 108 L HA -0.032 4.308 4.340 -0.000 0.000 0.204 108 L C 2.128 178.913 176.870 -0.142 0.000 1.080 108 L CA 1.066 55.847 54.840 -0.098 0.000 0.759 108 L CB -0.330 41.659 42.059 -0.117 0.000 0.914 108 L HN 0.051 nan 8.230 nan 0.000 0.439 109 F N 0.430 120.239 119.950 -0.236 0.000 2.102 109 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 109 F C -0.156 175.533 175.800 -0.184 0.000 1.105 109 F CA 1.702 59.575 58.000 -0.212 0.000 1.239 109 F CB -1.774 37.039 39.000 -0.312 0.000 0.991 109 F HN 0.074 nan 8.300 nan 0.000 0.474 110 P HA -0.157 nan 4.420 nan 0.000 0.217 110 P C 1.848 179.163 177.300 0.025 0.000 1.150 110 P CA 1.013 64.099 63.100 -0.024 0.000 0.832 110 P CB 0.004 31.656 31.700 -0.080 0.000 0.787 111 L N -0.183 121.045 121.223 0.008 0.000 2.046 111 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 111 L C 2.207 179.153 176.870 0.126 0.000 1.077 111 L CA 2.046 56.934 54.840 0.080 0.000 0.747 111 L CB -1.518 40.561 42.059 0.034 0.000 0.896 111 L HN -0.123 nan 8.230 nan 0.000 0.432 112 A N -1.287 121.549 122.820 0.028 0.000 1.902 112 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 112 A C 2.254 179.883 177.584 0.075 0.000 1.181 112 A CA 1.901 53.953 52.037 0.025 0.000 0.623 112 A CB -1.060 17.894 19.000 -0.077 0.000 0.818 112 A HN 0.298 nan 8.150 nan 0.000 0.443 113 V N 0.174 120.137 119.914 0.081 0.000 2.295 113 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 113 V C 2.613 178.740 176.094 0.055 0.000 1.049 113 V CA 2.446 64.801 62.300 0.091 0.000 1.024 113 V CB -0.751 31.152 31.823 0.132 0.000 0.648 113 V HN 0.757 nan 8.190 nan 0.000 0.447 114 E N 0.068 120.285 120.200 0.029 0.000 2.085 114 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 114 E C 2.034 178.529 176.600 -0.175 0.000 0.994 114 E CA 1.739 58.090 56.400 -0.081 0.000 0.801 114 E CB -0.284 29.335 29.700 -0.134 0.000 0.743 114 E HN 0.722 nan 8.360 nan 0.000 0.453 115 H N -1.225 117.850 119.070 0.007 0.000 2.539 115 H HA 0.224 4.780 4.556 -0.000 0.000 0.269 115 H C 0.816 176.146 175.328 0.004 0.000 0.980 115 H CA 0.624 56.673 56.048 0.001 0.000 1.152 115 H CB 0.348 30.104 29.762 -0.010 0.000 1.407 115 H HN 0.340 nan 8.280 nan 0.000 0.564 116 G N 1.434 110.289 108.800 0.091 0.000 2.323 116 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.292 116 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.292 116 G C 0.218 175.160 174.900 0.071 0.000 1.040 116 G CA 0.445 45.585 45.100 0.068 0.000 0.942 116 G HN 0.661 nan 8.290 nan 0.000 0.506 117 A N -0.710 122.155 122.820 0.075 0.000 2.299 117 A HA 1.039 5.359 4.320 -0.000 0.000 0.332 117 A C 0.614 178.216 177.584 0.030 0.000 1.131 117 A CA 0.352 52.413 52.037 0.040 0.000 0.844 117 A CB 1.324 20.335 19.000 0.018 0.000 1.251 117 A HN 2.069 nan 8.150 nan 0.000 0.486 118 A N -0.241 122.588 122.820 0.015 0.000 2.322 118 A HA 0.613 4.933 4.320 -0.000 0.000 0.269 118 A C -0.655 176.919 177.584 -0.016 0.000 1.094 118 A CA -0.191 51.876 52.037 0.049 0.000 0.807 118 A CB 0.367 19.383 19.000 0.027 0.000 1.047 118 A HN 1.561 nan 8.150 nan 0.000 0.487 119 L N 2.031 123.261 121.223 0.012 0.000 2.410 119 L HA 0.628 4.967 4.340 -0.000 0.000 0.270 119 L C -0.927 175.929 176.870 -0.024 0.000 0.983 119 L CA -0.212 54.567 54.840 -0.101 0.000 0.822 119 L CB 1.423 43.303 42.059 -0.299 0.000 1.285 119 L HN 0.627 nan 8.230 nan 0.000 0.409 120 I N 3.855 124.390 120.570 -0.059 0.000 2.385 120 I HA 0.601 4.771 4.170 -0.000 0.000 0.294 120 I C 0.483 176.587 176.117 -0.020 0.000 0.988 120 I CA -0.431 60.874 61.300 0.008 0.000 1.265 120 I CB 1.710 39.696 38.000 -0.024 0.000 1.388 120 I HN 0.803 nan 8.210 nan 0.000 0.480 121 G N 7.045 115.870 108.800 0.043 0.000 2.626 121 G HA2 0.609 4.569 3.960 -0.000 0.000 0.304 121 G HA3 0.609 4.569 3.960 -0.000 0.000 0.304 121 G C -0.828 174.119 174.900 0.078 0.000 1.385 121 G CA -0.554 44.579 45.100 0.056 0.000 0.957 121 G HN 0.420 nan 8.290 nan 0.000 0.504 122 L N 1.916 123.170 121.223 0.052 0.000 2.349 122 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 122 L C 1.174 178.087 176.870 0.072 0.000 1.115 122 L CA -0.764 54.108 54.840 0.053 0.000 0.820 122 L CB 1.298 43.367 42.059 0.018 0.000 1.135 122 L HN 0.624 nan 8.230 nan 0.000 0.445 123 T N 1.912 116.538 114.554 0.119 0.000 4.104 123 T HA 0.470 4.820 4.350 -0.000 0.000 0.285 123 T C -0.167 174.654 174.700 0.203 0.000 1.346 123 T CA -0.576 61.653 62.100 0.214 0.000 1.158 123 T CB -0.569 68.448 68.868 0.249 0.000 1.290 123 T HN 0.666 nan 8.240 nan 0.000 0.975 124 M N 0.394 119.948 119.600 -0.077 0.000 2.833 124 M HA 0.687 5.167 4.480 -0.000 0.000 0.270 124 M C -2.022 173.960 176.300 -0.531 0.000 1.209 124 M CA -1.021 54.116 55.300 -0.272 0.000 0.826 124 M CB 1.710 34.269 32.600 -0.069 0.000 1.657 124 M HN 0.300 nan 8.290 nan 0.000 0.492 125 N N -0.454 117.940 118.700 -0.510 0.000 3.522 125 N HA 0.382 5.122 4.740 -0.000 0.000 0.328 125 N C -0.393 175.008 175.510 -0.181 0.000 1.623 125 N CA -0.366 52.461 53.050 -0.371 0.000 0.812 125 N CB 0.257 38.444 38.487 -0.499 0.000 2.008 125 N HN 0.867 nan 8.380 nan 0.000 0.601 126 K N -1.091 119.238 120.400 -0.117 0.000 2.211 126 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 126 K C 0.885 177.469 176.600 -0.026 0.000 1.047 126 K CA 2.099 58.354 56.287 -0.055 0.000 0.935 126 K CB -0.917 31.563 32.500 -0.033 0.000 0.728 126 K HN 0.706 nan 8.250 nan 0.000 0.452 127 T N -2.476 112.071 114.554 -0.013 0.000 3.160 127 T HA 0.299 4.649 4.350 -0.000 0.000 0.257 127 T C 0.983 175.709 174.700 0.044 0.000 1.147 127 T CA 0.062 62.183 62.100 0.035 0.000 1.064 127 T CB -0.160 68.761 68.868 0.089 0.000 0.949 127 T HN 0.631 nan 8.240 nan 0.000 0.526 128 G N 1.094 109.903 108.800 0.014 0.000 2.466 128 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.316 128 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.316 128 G C -0.981 173.955 174.900 0.060 0.000 1.270 128 G CA -0.669 44.449 45.100 0.030 0.000 0.982 128 G HN 0.502 nan 8.290 nan 0.000 0.506 129 I N 3.088 123.705 120.570 0.078 0.000 2.312 129 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 129 I C -1.508 174.725 176.117 0.193 0.000 1.031 129 I CA -1.603 59.769 61.300 0.120 0.000 1.293 129 I CB 1.515 39.552 38.000 0.061 0.000 1.403 129 I HN 0.336 nan 8.210 nan 0.000 0.484 130 P HA 0.123 nan 4.420 nan 0.000 0.281 130 P C -0.004 177.410 177.300 0.190 0.000 1.252 130 P CA -0.443 62.780 63.100 0.205 0.000 0.778 130 P CB 1.834 33.657 31.700 0.204 0.000 0.895 131 K N 2.562 123.030 120.400 0.114 0.000 2.044 131 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 131 K C 0.472 177.034 176.600 -0.065 0.000 1.049 131 K CA 0.647 56.893 56.287 -0.068 0.000 0.945 131 K CB -0.133 32.184 32.500 -0.306 0.000 0.724 131 K HN 0.601 nan 8.250 nan 0.000 0.440 132 D N 1.288 121.663 120.400 -0.042 0.000 2.458 132 D HA -0.081 4.559 4.640 -0.000 0.000 0.243 132 D C 0.743 177.034 176.300 -0.015 0.000 1.146 132 D CA 0.446 54.424 54.000 -0.037 0.000 0.877 132 D CB 1.610 42.387 40.800 -0.039 0.000 1.176 132 D HN 0.252 nan 8.370 nan 0.000 0.461 133 S N 2.334 118.029 115.700 -0.008 0.000 2.400 133 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 133 S C 1.070 175.658 174.600 -0.021 0.000 1.025 133 S CA 1.008 59.212 58.200 0.005 0.000 0.993 133 S CB -0.143 63.063 63.200 0.012 0.000 0.808 133 S HN 0.474 nan 8.310 nan 0.000 0.478 134 D N 1.885 122.261 120.400 -0.040 0.000 2.104 134 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 134 D C 2.050 178.278 176.300 -0.119 0.000 0.994 134 D CA 1.924 55.886 54.000 -0.064 0.000 0.830 134 D CB -0.920 39.843 40.800 -0.061 0.000 0.959 134 D HN 0.488 nan 8.370 nan 0.000 0.452 135 T N 0.594 115.059 114.554 -0.149 0.000 2.857 135 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 135 T C 1.999 176.490 174.700 -0.349 0.000 1.048 135 T CA 0.502 62.414 62.100 -0.314 0.000 1.139 135 T CB 0.134 68.849 68.868 -0.255 0.000 0.874 135 T HN 0.107 nan 8.240 nan 0.000 0.455 136 R N 0.383 120.829 120.500 -0.090 0.000 2.083 136 R HA -0.032 4.308 4.340 -0.000 0.000 0.237 136 R C 2.367 178.682 176.300 0.025 0.000 1.137 136 R CA 1.126 57.256 56.100 0.051 0.000 0.951 136 R CB -0.585 29.771 30.300 0.092 0.000 0.851 136 R HN 0.235 nan 8.270 nan 0.000 0.434 137 L N 0.675 121.885 121.223 -0.022 0.000 2.083 137 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 137 L C 2.194 179.041 176.870 -0.038 0.000 1.083 137 L CA 1.801 56.635 54.840 -0.009 0.000 0.752 137 L CB -0.523 41.525 42.059 -0.018 0.000 0.899 137 L HN 0.120 nan 8.230 nan 0.000 0.433 138 A N -0.659 122.071 122.820 -0.150 0.000 1.883 138 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 138 A C 2.021 179.556 177.584 -0.082 0.000 1.186 138 A CA 2.056 53.979 52.037 -0.191 0.000 0.624 138 A CB -1.021 17.752 19.000 -0.378 0.000 0.822 138 A HN 0.462 nan 8.150 nan 0.000 0.444 139 F N 0.037 120.011 119.950 0.040 0.000 2.259 139 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 139 F C 2.760 178.596 175.800 0.059 0.000 1.088 139 F CA 0.140 58.169 58.000 0.049 0.000 1.358 139 F CB -1.034 37.999 39.000 0.054 0.000 1.040 139 F HN 0.259 nan 8.300 nan 0.000 0.505 140 A N 0.086 123.037 122.820 0.218 0.000 1.908 140 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 140 A C 2.267 179.926 177.584 0.124 0.000 1.181 140 A CA 1.830 53.961 52.037 0.156 0.000 0.627 140 A CB -0.811 18.254 19.000 0.108 0.000 0.818 140 A HN 0.340 nan 8.150 nan 0.000 0.445 141 M N -0.848 118.806 119.600 0.091 0.000 2.159 141 M HA -0.162 4.317 4.480 -0.000 0.000 0.263 141 M C 1.999 178.343 176.300 0.074 0.000 1.063 141 M CA 1.551 56.889 55.300 0.064 0.000 1.110 141 M CB -0.448 32.172 32.600 0.033 0.000 1.374 141 M HN 0.483 nan 8.290 nan 0.000 0.411 142 E N 0.616 120.881 120.200 0.109 0.000 2.051 142 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 142 E C 2.061 178.703 176.600 0.070 0.000 0.991 142 E CA 1.164 57.622 56.400 0.097 0.000 0.799 142 E CB -0.244 29.551 29.700 0.159 0.000 0.748 142 E HN 0.504 nan 8.360 nan 0.000 0.449 143 L N 0.596 121.901 121.223 0.137 0.000 2.012 143 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 143 L C 2.546 179.513 176.870 0.161 0.000 1.073 143 L CA 0.840 55.805 54.840 0.209 0.000 0.748 143 L CB -0.508 41.724 42.059 0.288 0.000 0.891 143 L HN 0.051 nan 8.230 nan 0.000 0.431 144 V N 0.100 120.088 119.914 0.123 0.000 2.332 144 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 144 V C 2.737 178.854 176.094 0.038 0.000 1.055 144 V CA 1.893 64.248 62.300 0.092 0.000 1.038 144 V CB -0.894 30.967 31.823 0.064 0.000 0.651 144 V HN 0.500 nan 8.190 nan 0.000 0.450 145 A N -0.146 122.677 122.820 0.004 0.000 1.930 145 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 145 A C 2.415 179.940 177.584 -0.098 0.000 1.175 145 A CA 1.888 53.904 52.037 -0.035 0.000 0.627 145 A CB -0.720 18.263 19.000 -0.029 0.000 0.815 145 A HN 0.567 nan 8.150 nan 0.000 0.443 146 A N -0.117 122.591 122.820 -0.187 0.000 1.933 146 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 146 A C 2.453 179.817 177.584 -0.367 0.000 1.175 146 A CA 1.942 53.744 52.037 -0.393 0.000 0.628 146 A CB -0.886 17.597 19.000 -0.862 0.000 0.814 146 A HN 1.016 nan 8.150 nan 0.000 0.444 147 A N -0.418 122.305 122.820 -0.161 0.000 1.933 147 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 147 A C 1.974 179.636 177.584 0.131 0.000 1.175 147 A CA 1.807 53.978 52.037 0.223 0.000 0.628 147 A CB -0.507 18.695 19.000 0.336 0.000 0.814 147 A HN 0.563 nan 8.150 nan 0.000 0.444 148 D N -0.702 119.719 120.400 0.034 0.000 2.117 148 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 148 D C 1.924 178.193 176.300 -0.053 0.000 0.982 148 D CA 1.410 55.411 54.000 0.003 0.000 0.828 148 D CB -0.091 40.699 40.800 -0.017 0.000 0.967 148 D HN 0.675 nan 8.370 nan 0.000 0.464 149 E N -0.846 119.272 120.200 -0.137 0.000 2.077 149 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 149 E C 1.519 177.860 176.600 -0.433 0.000 0.989 149 E CA 0.961 57.164 56.400 -0.329 0.000 0.800 149 E CB -0.118 29.286 29.700 -0.494 0.000 0.746 149 E HN 0.272 nan 8.360 nan 0.000 0.452 150 F N -0.779 119.151 119.950 -0.035 0.000 2.727 150 F HA 0.312 4.839 4.527 -0.000 0.000 0.302 150 F C 1.301 177.143 175.800 0.070 0.000 1.097 150 F CA 0.433 58.453 58.000 0.033 0.000 1.330 150 F CB 1.262 40.313 39.000 0.085 0.000 1.084 150 F HN 0.201 nan 8.300 nan 0.000 0.578 151 G N 1.499 110.404 108.800 0.174 0.000 2.149 151 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 151 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 151 G C -0.315 174.684 174.900 0.164 0.000 1.018 151 G CA -0.223 44.960 45.100 0.137 0.000 0.728 151 G HN 0.248 nan 8.290 nan 0.000 0.508 152 L N 1.273 122.631 121.223 0.224 0.000 2.265 152 L HA 0.689 5.029 4.340 -0.000 0.000 0.288 152 L C -1.760 175.199 176.870 0.149 0.000 1.058 152 L CA -2.197 52.767 54.840 0.206 0.000 0.809 152 L CB 0.573 42.812 42.059 0.300 0.000 1.179 152 L HN -0.063 nan 8.230 nan 0.000 0.429 153 P HA -0.000 nan 4.420 nan 0.000 0.264 153 P C 0.447 177.791 177.300 0.072 0.000 1.183 153 P CA 0.006 63.151 63.100 0.074 0.000 0.763 153 P CB 0.517 32.253 31.700 0.059 0.000 0.807 154 M N 3.571 123.202 119.600 0.053 0.000 2.267 154 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 154 M C 1.486 177.779 176.300 -0.011 0.000 1.063 154 M CA 1.660 56.983 55.300 0.037 0.000 1.090 154 M CB -0.940 31.674 32.600 0.024 0.000 1.392 154 M HN 0.454 nan 8.290 nan 0.000 0.422 155 E N -2.212 117.977 120.200 -0.017 0.000 2.482 155 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 155 E C 0.401 176.956 176.600 -0.074 0.000 1.047 155 E CA 1.027 57.388 56.400 -0.065 0.000 0.869 155 E CB -0.259 29.426 29.700 -0.025 0.000 0.836 155 E HN 0.392 nan 8.360 nan 0.000 0.520 156 D N 0.620 121.030 120.400 0.016 0.000 2.363 156 D HA 0.113 4.753 4.640 -0.000 0.000 0.214 156 D C -0.522 175.878 176.300 0.166 0.000 1.093 156 D CA -0.063 54.015 54.000 0.130 0.000 0.837 156 D CB 0.453 41.325 40.800 0.120 0.000 0.948 156 D HN 0.154 nan 8.370 nan 0.000 0.507 157 L N 1.059 122.296 121.223 0.023 0.000 2.272 157 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 157 L C -1.597 175.232 176.870 -0.069 0.000 1.032 157 L CA -0.688 54.192 54.840 0.066 0.000 0.810 157 L CB 0.551 42.668 42.059 0.096 0.000 1.205 157 L HN -0.177 nan 8.230 nan 0.000 0.422 158 Y N 5.990 126.298 120.300 0.014 0.000 2.388 158 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 158 Y C 0.002 175.921 175.900 0.032 0.000 0.963 158 Y CA -0.714 57.399 58.100 0.022 0.000 1.240 158 Y CB 0.965 39.431 38.460 0.009 0.000 1.118 158 Y HN 0.435 nan 8.280 nan 0.000 0.484 159 I N 3.668 124.315 120.570 0.129 0.000 2.371 159 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 159 I C -0.158 176.032 176.117 0.121 0.000 1.028 159 I CA -0.139 61.234 61.300 0.121 0.000 1.345 159 I CB 0.813 38.873 38.000 0.101 0.000 1.407 159 I HN 0.502 nan 8.210 nan 0.000 0.501 160 D N 8.966 129.434 120.400 0.114 0.000 2.441 160 D HA 0.284 4.924 4.640 -0.000 0.000 0.231 160 D C -2.001 174.363 176.300 0.106 0.000 1.073 160 D CA -2.095 51.968 54.000 0.105 0.000 0.850 160 D CB 2.168 43.018 40.800 0.084 0.000 1.062 160 D HN 0.174 nan 8.370 nan 0.000 0.524 161 P HA 0.100 nan 4.420 nan 0.000 0.233 161 P C -0.178 177.193 177.300 0.119 0.000 1.167 161 P CA 0.105 63.281 63.100 0.127 0.000 0.770 161 P CB 0.092 31.870 31.700 0.131 0.000 0.837 162 L N -1.923 119.358 121.223 0.096 0.000 3.000 162 L HA -0.176 4.164 4.340 -0.000 0.000 0.682 162 L C 0.115 177.009 176.870 0.040 0.000 1.047 162 L CA -0.341 54.534 54.840 0.058 0.000 1.334 162 L CB -1.396 40.686 42.059 0.038 0.000 1.859 162 L HN 0.040 nan 8.230 nan 0.000 0.890 163 I N 3.151 123.749 120.570 0.047 0.000 2.720 163 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 163 I C 0.183 176.246 176.117 -0.089 0.000 1.090 163 I CA 0.319 61.620 61.300 0.001 0.000 1.384 163 I CB 0.963 38.980 38.000 0.028 0.000 1.420 163 I HN 0.333 nan 8.210 nan 0.000 0.575 164 L N 6.409 127.542 121.223 -0.149 0.000 2.283 164 L HA 0.577 4.917 4.340 -0.000 0.000 0.259 164 L C -2.366 174.412 176.870 -0.154 0.000 1.027 164 L CA -2.141 52.594 54.840 -0.175 0.000 0.828 164 L CB 1.651 43.531 42.059 -0.299 0.000 1.380 164 L HN 0.390 nan 8.230 nan 0.000 0.425 165 P HA -0.051 nan 4.420 nan 0.000 0.261 165 P C -0.154 177.091 177.300 -0.091 0.000 1.173 165 P CA 0.228 63.268 63.100 -0.100 0.000 0.760 165 P CB 0.680 32.337 31.700 -0.072 0.000 0.783 166 A N 3.821 126.578 122.820 -0.103 0.000 2.206 166 A HA -0.120 4.200 4.320 -0.000 0.000 0.211 166 A C 1.508 179.066 177.584 -0.043 0.000 1.158 166 A CA 1.034 53.020 52.037 -0.086 0.000 0.761 166 A CB -0.842 18.094 19.000 -0.107 0.000 0.801 166 A HN 0.646 nan 8.150 nan 0.000 0.473 167 N N -1.262 117.417 118.700 -0.036 0.000 2.282 167 N HA 0.028 4.768 4.740 -0.000 0.000 0.185 167 N C 0.802 176.304 175.510 -0.013 0.000 1.099 167 N CA 1.152 54.190 53.050 -0.021 0.000 0.878 167 N CB 0.390 38.865 38.487 -0.020 0.000 0.993 167 N HN 0.239 nan 8.380 nan 0.000 0.481 168 V N -1.233 118.673 119.914 -0.013 0.000 3.497 168 V HA 0.582 4.702 4.120 -0.000 0.000 0.272 168 V C 0.518 176.624 176.094 0.020 0.000 1.474 168 V CA 0.645 62.944 62.300 -0.002 0.000 1.025 168 V CB 0.242 32.058 31.823 -0.011 0.000 0.820 168 V HN 0.348 nan 8.190 nan 0.000 0.437 169 A N -0.366 122.470 122.820 0.026 0.000 2.610 169 A HA 0.286 4.606 4.320 -0.000 0.000 0.290 169 A C 1.276 178.929 177.584 0.114 0.000 1.001 169 A CA 0.516 52.621 52.037 0.112 0.000 1.004 169 A CB 0.125 19.154 19.000 0.049 0.000 1.220 169 A HN 0.462 nan 8.150 nan 0.000 0.507 170 Q N 1.182 121.008 119.800 0.043 0.000 2.173 170 Q HA -0.291 4.049 4.340 -0.000 0.000 0.208 170 Q C 1.268 177.286 176.000 0.030 0.000 0.989 170 Q CA 2.372 58.185 55.803 0.018 0.000 0.872 170 Q CB -0.107 28.634 28.738 0.005 0.000 0.909 170 Q HN 0.741 nan 8.270 nan 0.000 0.420 171 D N -1.469 118.946 120.400 0.025 0.000 2.371 171 D HA -0.180 4.460 4.640 -0.000 0.000 0.221 171 D C 1.242 177.509 176.300 -0.055 0.000 0.986 171 D CA 0.886 54.872 54.000 -0.023 0.000 0.899 171 D CB -0.421 40.343 40.800 -0.061 0.000 0.902 171 D HN 0.448 nan 8.370 nan 0.000 0.530 172 H N 0.294 119.361 119.070 -0.005 0.000 2.415 172 H HA 0.215 4.770 4.556 -0.000 0.000 0.297 172 H C 2.171 177.511 175.328 0.020 0.000 1.048 172 H CA 1.056 57.107 56.048 0.006 0.000 1.365 172 H CB 0.133 29.889 29.762 -0.010 0.000 1.421 172 H HN 0.267 nan 8.280 nan 0.000 0.533 173 A N 2.311 125.192 122.820 0.103 0.000 1.869 173 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 173 A C -0.024 177.689 177.584 0.215 0.000 1.203 173 A CA 2.120 54.201 52.037 0.073 0.000 0.638 173 A CB -1.544 17.426 19.000 -0.050 0.000 0.831 173 A HN 0.371 nan 8.150 nan 0.000 0.450 174 P HA -0.134 nan 4.420 nan 0.000 0.220 174 P C 0.817 178.177 177.300 0.101 0.000 1.148 174 P CA 1.129 64.302 63.100 0.123 0.000 0.803 174 P CB -0.092 31.650 31.700 0.070 0.000 0.782 175 E N -0.083 120.168 120.200 0.085 0.000 2.152 175 E HA -0.056 4.293 4.350 -0.000 0.000 0.192 175 E C 2.217 178.882 176.600 0.108 0.000 0.983 175 E CA 0.639 57.079 56.400 0.067 0.000 0.818 175 E CB -0.922 28.794 29.700 0.027 0.000 0.758 175 E HN 0.145 nan 8.360 nan 0.000 0.467 176 V N 1.585 121.602 119.914 0.170 0.000 2.358 176 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 176 V C 2.485 178.673 176.094 0.156 0.000 1.047 176 V CA 1.227 63.647 62.300 0.200 0.000 1.035 176 V CB -0.467 31.543 31.823 0.311 0.000 0.658 176 V HN 0.190 nan 8.190 nan 0.000 0.452 177 L N -0.564 120.753 121.223 0.157 0.000 2.046 177 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 177 L C 2.566 179.457 176.870 0.035 0.000 1.077 177 L CA 1.751 56.623 54.840 0.053 0.000 0.747 177 L CB -0.639 41.444 42.059 0.040 0.000 0.896 177 L HN 0.274 nan 8.230 nan 0.000 0.432 178 K N -0.467 119.962 120.400 0.048 0.000 2.026 178 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 178 K C 2.091 178.709 176.600 0.029 0.000 1.048 178 K CA 1.906 58.210 56.287 0.029 0.000 0.929 178 K CB -0.337 32.179 32.500 0.027 0.000 0.713 178 K HN 0.268 nan 8.250 nan 0.000 0.439 179 T N 1.964 116.544 114.554 0.045 0.000 2.684 179 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 179 T C 1.852 176.576 174.700 0.040 0.000 1.036 179 T CA 1.169 63.296 62.100 0.046 0.000 1.148 179 T CB -0.285 68.625 68.868 0.069 0.000 0.863 179 T HN 0.096 nan 8.240 nan 0.000 0.436 180 L N 0.776 122.023 121.223 0.041 0.000 2.042 180 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 180 L C 2.917 179.792 176.870 0.009 0.000 1.076 180 L CA 1.296 56.151 54.840 0.025 0.000 0.749 180 L CB -0.534 41.531 42.059 0.009 0.000 0.893 180 L HN 0.234 nan 8.230 nan 0.000 0.432 181 Q N 0.284 120.087 119.800 0.005 0.000 2.050 181 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 181 Q C 2.158 178.159 176.000 0.002 0.000 0.980 181 Q CA 1.776 57.577 55.803 -0.002 0.000 0.840 181 Q CB -0.141 28.595 28.738 -0.003 0.000 0.898 181 Q HN 0.450 nan 8.270 nan 0.000 0.424 182 Q N -0.636 119.168 119.800 0.007 0.000 2.167 182 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 182 Q C 2.048 178.053 176.000 0.008 0.000 0.970 182 Q CA 1.263 57.070 55.803 0.006 0.000 0.855 182 Q CB 0.002 28.743 28.738 0.006 0.000 0.911 182 Q HN 0.454 nan 8.270 nan 0.000 0.438 183 I N 0.689 121.268 120.570 0.014 0.000 2.353 183 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 183 I C 2.411 178.532 176.117 0.006 0.000 1.119 183 I CA 0.907 62.217 61.300 0.017 0.000 1.417 183 I CB -0.254 37.762 38.000 0.027 0.000 1.078 183 I HN 0.138 nan 8.210 nan 0.000 0.421 184 K N 0.696 121.097 120.400 0.001 0.000 2.211 184 K HA -0.199 4.121 4.320 -0.000 0.000 0.204 184 K C 1.904 178.501 176.600 -0.005 0.000 1.047 184 K CA 1.216 57.499 56.287 -0.006 0.000 0.935 184 K CB 0.199 32.694 32.500 -0.009 0.000 0.728 184 K HN 0.195 nan 8.250 nan 0.000 0.452 185 M N 0.351 119.949 119.600 -0.002 0.000 2.068 185 M HA 0.021 4.501 4.480 -0.000 0.000 0.220 185 M C 2.058 178.357 176.300 -0.001 0.000 1.246 185 M CA 0.868 56.166 55.300 -0.003 0.000 1.126 185 M CB -1.310 31.288 32.600 -0.002 0.000 1.088 185 M HN 0.144 nan 8.290 nan 0.000 0.435 186 L N -0.889 120.335 121.223 0.001 0.000 3.629 186 L HA -0.363 3.977 4.340 -0.000 0.000 0.053 186 L C 0.341 177.212 176.870 0.001 0.000 4.215 186 L CA 1.770 56.611 54.840 0.003 0.000 0.846 186 L CB -1.476 40.587 42.059 0.008 0.000 3.418 186 L HN 0.717 nan 8.230 nan 0.000 0.742 187 A N -0.913 121.908 122.820 0.001 0.000 2.590 187 A HA 0.448 4.768 4.320 -0.000 0.000 0.309 187 A C -1.307 176.277 177.584 -0.000 0.000 1.039 187 A CA -0.718 51.319 52.037 -0.000 0.000 0.824 187 A CB 0.679 19.680 19.000 0.001 0.000 1.247 187 A HN 0.310 nan 8.150 nan 0.000 0.394 188 D N 3.613 124.012 120.400 -0.002 0.000 2.345 188 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 188 D C -1.699 174.601 176.300 -0.000 0.000 1.108 188 D CA -0.020 53.978 54.000 -0.002 0.000 0.894 188 D CB 0.808 41.606 40.800 -0.003 0.000 1.203 188 D HN 0.488 nan 8.370 nan 0.000 0.430 189 P HA 0.244 nan 4.420 nan 0.000 0.271 189 P C -0.808 176.489 177.300 -0.005 0.000 1.233 189 P CA -0.412 62.687 63.100 -0.002 0.000 0.764 189 P CB 0.666 32.366 31.700 0.001 0.000 0.825 190 A N 6.826 129.639 122.820 -0.012 0.000 2.351 190 A HA 0.532 4.852 4.320 -0.000 0.000 0.257 190 A C -1.853 175.712 177.584 -0.032 0.000 1.087 190 A CA -1.185 50.843 52.037 -0.015 0.000 0.798 190 A CB -0.526 18.464 19.000 -0.016 0.000 1.033 190 A HN 0.479 nan 8.150 nan 0.000 0.488 191 P HA 0.313 nan 4.420 nan 0.000 0.277 191 P C -0.754 176.476 177.300 -0.117 0.000 1.271 191 P CA -0.331 62.733 63.100 -0.060 0.000 0.795 191 P CB 0.791 32.486 31.700 -0.010 0.000 1.101 192 K N -0.560 119.697 120.400 -0.239 0.000 2.168 192 K HA 0.569 4.889 4.320 -0.000 0.000 0.239 192 K C 0.093 176.594 176.600 -0.165 0.000 0.999 192 K CA -0.473 55.628 56.287 -0.311 0.000 0.900 192 K CB 0.998 33.040 32.500 -0.763 0.000 1.111 192 K HN 0.526 nan 8.250 nan 0.000 0.452 193 T N -2.327 112.195 114.554 -0.053 0.000 2.900 193 T HA 0.617 4.967 4.350 -0.000 0.000 0.295 193 T C -0.946 173.852 174.700 0.163 0.000 1.044 193 T CA -0.839 61.299 62.100 0.064 0.000 0.995 193 T CB 1.553 70.448 68.868 0.045 0.000 1.072 193 T HN 0.327 nan 8.240 nan 0.000 0.473 194 V N 2.292 122.314 119.914 0.181 0.000 3.159 194 V HA 0.861 4.981 4.120 -0.000 0.000 0.308 194 V C -1.898 174.270 176.094 0.122 0.000 1.190 194 V CA -1.176 61.228 62.300 0.174 0.000 1.037 194 V CB 2.086 34.024 31.823 0.192 0.000 1.060 194 V HN 1.044 nan 8.190 nan 0.000 0.437 195 L N 2.413 123.699 121.223 0.105 0.000 2.518 195 L HA 0.619 4.959 4.340 -0.000 0.000 0.257 195 L C 0.252 177.171 176.870 0.082 0.000 0.980 195 L CA -0.416 54.487 54.840 0.105 0.000 0.837 195 L CB 2.439 44.585 42.059 0.146 0.000 1.410 195 L HN 0.786 nan 8.230 nan 0.000 0.410 196 G N 1.203 110.043 108.800 0.068 0.000 3.343 196 G HA2 0.285 4.245 3.960 -0.000 0.000 0.279 196 G HA3 0.285 4.245 3.960 -0.000 0.000 0.279 196 G C 0.693 175.628 174.900 0.059 0.000 0.919 196 G CA -0.306 44.822 45.100 0.046 0.000 1.812 196 G HN 0.526 nan 8.290 nan 0.000 0.584 197 L N 2.145 123.420 121.223 0.086 0.000 2.011 197 L HA -0.261 4.079 4.340 -0.000 0.000 0.225 197 L C 2.748 179.659 176.870 0.069 0.000 1.084 197 L CA 2.662 57.569 54.840 0.113 0.000 0.791 197 L CB -0.554 41.576 42.059 0.118 0.000 0.898 197 L HN 0.357 nan 8.230 nan 0.000 0.440 198 S N -0.567 115.163 115.700 0.050 0.000 2.440 198 S HA -0.218 4.252 4.470 -0.000 0.000 0.240 198 S C 2.004 176.603 174.600 -0.003 0.000 1.014 198 S CA 0.996 59.214 58.200 0.030 0.000 0.980 198 S CB -0.689 62.536 63.200 0.041 0.000 0.775 198 S HN 0.711 nan 8.310 nan 0.000 0.499 199 A N 0.558 123.369 122.820 -0.015 0.000 2.019 199 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 199 A C 2.222 179.759 177.584 -0.078 0.000 1.164 199 A CA 1.180 53.188 52.037 -0.047 0.000 0.644 199 A CB -0.719 18.252 19.000 -0.049 0.000 0.805 199 A HN 0.382 nan 8.150 nan 0.000 0.449 200 V N 0.820 120.675 119.914 -0.097 0.000 2.594 200 V HA -0.153 3.967 4.120 -0.000 0.000 0.253 200 V C 2.323 178.341 176.094 -0.127 0.000 1.069 200 V CA 2.550 64.739 62.300 -0.185 0.000 1.082 200 V CB -0.204 31.428 31.823 -0.317 0.000 0.680 200 V HN 0.782 nan 8.190 nan 0.000 0.469 201 S N -1.837 113.823 115.700 -0.067 0.000 2.554 201 S HA 0.224 4.694 4.470 -0.000 0.000 0.226 201 S C 0.698 175.278 174.600 -0.033 0.000 0.980 201 S CA -0.332 57.843 58.200 -0.041 0.000 0.939 201 S CB -0.107 63.086 63.200 -0.011 0.000 0.832 201 S HN 0.654 nan 8.310 nan 0.000 0.486 202 Q N 2.260 122.035 119.800 -0.043 0.000 2.269 202 Q HA 0.117 4.457 4.340 -0.000 0.000 0.300 202 Q C -0.097 175.881 176.000 -0.037 0.000 1.070 202 Q CA 0.383 56.162 55.803 -0.041 0.000 0.957 202 Q CB 0.056 28.762 28.738 -0.053 0.000 1.131 202 Q HN 0.434 nan 8.270 nan 0.000 0.377 203 N N 0.387 119.070 118.700 -0.029 0.000 2.800 203 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 203 N C -1.066 174.433 175.510 -0.018 0.000 1.078 203 N CA 0.780 53.816 53.050 -0.023 0.000 0.804 203 N CB -1.822 36.648 38.487 -0.027 0.000 1.135 203 N HN 0.409 nan 8.380 nan 0.000 0.565 204 C N 0.414 119.705 119.300 -0.016 0.000 2.423 204 C HA 0.524 4.984 4.460 -0.000 0.000 0.378 204 C C 1.071 176.059 174.990 -0.003 0.000 1.244 204 C CA -0.638 58.373 59.018 -0.012 0.000 1.978 204 C CB 1.891 29.621 27.740 -0.017 0.000 2.252 204 C HN 0.331 nan 8.230 nan 0.000 0.526 205 Q N 0.268 120.068 119.800 -0.000 0.000 2.245 205 Q HA 0.321 4.661 4.340 -0.000 0.000 0.256 205 Q C -0.356 175.649 176.000 0.009 0.000 0.942 205 Q CA -0.010 55.796 55.803 0.005 0.000 0.896 205 Q CB 0.458 29.199 28.738 0.005 0.000 1.272 205 Q HN 0.827 nan 8.270 nan 0.000 0.442 206 N N 1.883 120.591 118.700 0.013 0.000 2.780 206 N HA -0.206 4.534 4.740 -0.000 0.000 0.247 206 N C 0.158 175.680 175.510 0.019 0.000 1.076 206 N CA 0.352 53.413 53.050 0.017 0.000 0.688 206 N CB -0.382 38.115 38.487 0.017 0.000 0.957 206 N HN 0.625 nan 8.380 nan 0.000 0.551 207 R N -0.008 120.503 120.500 0.019 0.000 2.096 207 R HA -0.156 4.184 4.340 -0.000 0.000 0.240 207 R C -0.775 175.542 176.300 0.029 0.000 1.139 207 R CA 1.742 57.854 56.100 0.020 0.000 0.952 207 R CB -0.841 29.471 30.300 0.021 0.000 0.854 207 R HN 0.343 nan 8.270 nan 0.000 0.436 208 P HA -0.181 nan 4.420 nan 0.000 0.216 208 P C 1.386 178.710 177.300 0.040 0.000 1.153 208 P CA 0.960 64.083 63.100 0.038 0.000 0.858 208 P CB -0.050 31.671 31.700 0.036 0.000 0.789 209 L N -0.630 120.615 121.223 0.036 0.000 2.012 209 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 209 L C 2.170 179.070 176.870 0.050 0.000 1.073 209 L CA 1.865 56.729 54.840 0.039 0.000 0.748 209 L CB -1.222 40.856 42.059 0.032 0.000 0.891 209 L HN -0.114 nan 8.230 nan 0.000 0.431 210 I N -0.348 120.248 120.570 0.045 0.000 2.226 210 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 210 I C 2.132 178.301 176.117 0.086 0.000 1.100 210 I CA 1.709 63.040 61.300 0.052 0.000 1.374 210 I CB -0.583 37.428 38.000 0.018 0.000 1.057 210 I HN 0.443 nan 8.210 nan 0.000 0.413 211 N N 1.030 119.775 118.700 0.074 0.000 2.039 211 N HA -0.226 4.514 4.740 -0.000 0.000 0.193 211 N C 1.929 177.512 175.510 0.122 0.000 1.044 211 N CA 1.494 54.605 53.050 0.101 0.000 0.847 211 N CB -0.223 38.308 38.487 0.072 0.000 1.030 211 N HN 0.409 nan 8.380 nan 0.000 0.422 212 R N 0.616 121.165 120.500 0.082 0.000 2.115 212 R HA 0.015 4.355 4.340 -0.000 0.000 0.230 212 R C 1.694 178.034 176.300 0.067 0.000 1.111 212 R CA 1.475 57.613 56.100 0.062 0.000 0.976 212 R CB -0.755 29.569 30.300 0.039 0.000 0.870 212 R HN 0.062 nan 8.270 nan 0.000 0.445 213 T N 0.888 115.495 114.554 0.090 0.000 2.777 213 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 213 T C 1.224 176.000 174.700 0.126 0.000 1.040 213 T CA 1.318 63.473 62.100 0.091 0.000 1.141 213 T CB -0.293 68.634 68.868 0.098 0.000 0.868 213 T HN 0.201 nan 8.240 nan 0.000 0.444 214 F N 1.457 121.416 119.950 0.014 0.000 2.206 214 F HA 0.097 4.623 4.527 -0.000 0.000 0.298 214 F C 1.906 177.716 175.800 0.017 0.000 1.090 214 F CA 0.214 58.224 58.000 0.017 0.000 1.323 214 F CB -0.504 38.508 39.000 0.020 0.000 1.028 214 F HN 0.017 nan 8.300 nan 0.000 0.492 215 L N 0.687 121.939 121.223 0.047 0.000 2.012 215 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 215 L C 2.450 179.258 176.870 -0.103 0.000 1.073 215 L CA 2.248 57.068 54.840 -0.034 0.000 0.748 215 L CB -1.376 40.697 42.059 0.023 0.000 0.891 215 L HN 0.101 nan 8.230 nan 0.000 0.431 216 A N -0.587 122.192 122.820 -0.068 0.000 1.883 216 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 216 A C 2.284 179.800 177.584 -0.114 0.000 1.186 216 A CA 2.347 54.341 52.037 -0.072 0.000 0.624 216 A CB -0.639 18.338 19.000 -0.038 0.000 0.822 216 A HN 0.570 nan 8.150 nan 0.000 0.444 217 M N -0.544 118.963 119.600 -0.156 0.000 2.117 217 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 217 M C 2.509 178.640 176.300 -0.283 0.000 1.065 217 M CA 1.497 56.679 55.300 -0.197 0.000 1.114 217 M CB -0.431 32.047 32.600 -0.203 0.000 1.361 217 M HN 0.482 nan 8.290 nan 0.000 0.408 218 A N 0.142 122.700 122.820 -0.438 0.000 1.898 218 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 218 A C 2.136 179.613 177.584 -0.178 0.000 1.181 218 A CA 1.470 53.278 52.037 -0.382 0.000 0.620 218 A CB -0.599 18.133 19.000 -0.448 0.000 0.819 218 A HN 0.455 nan 8.150 nan 0.000 0.442 219 M N -0.529 118.991 119.600 -0.134 0.000 2.213 219 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 219 M C 2.376 178.638 176.300 -0.063 0.000 1.062 219 M CA 1.282 56.539 55.300 -0.071 0.000 1.105 219 M CB -0.325 32.243 32.600 -0.053 0.000 1.385 219 M HN 0.483 nan 8.290 nan 0.000 0.417 220 A N -1.055 121.719 122.820 -0.077 0.000 2.067 220 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 220 A C 1.855 179.407 177.584 -0.053 0.000 1.158 220 A CA 1.030 53.032 52.037 -0.058 0.000 0.661 220 A CB -0.776 18.189 19.000 -0.059 0.000 0.801 220 A HN 0.616 nan 8.150 nan 0.000 0.452 221 C N -1.026 118.234 119.300 -0.067 0.000 2.693 221 C HA 0.507 4.967 4.460 -0.000 0.000 0.286 221 C C 1.832 176.800 174.990 -0.036 0.000 1.277 221 C CA 0.126 59.113 59.018 -0.051 0.000 1.705 221 C CB -1.094 26.608 27.740 -0.063 0.000 1.879 221 C HN 1.004 nan 8.230 nan 0.000 0.607 222 G N 0.628 109.408 108.800 -0.034 0.000 2.159 222 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.227 222 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.227 222 G C 0.002 174.895 174.900 -0.012 0.000 0.986 222 G CA -0.007 45.081 45.100 -0.020 0.000 0.651 222 G HN 0.444 nan 8.290 nan 0.000 0.523 223 L N 1.338 122.550 121.223 -0.018 0.000 2.540 223 L HA 0.356 4.696 4.340 -0.000 0.000 0.276 223 L C 1.006 177.895 176.870 0.031 0.000 1.212 223 L CA 1.205 56.048 54.840 0.006 0.000 0.893 223 L CB 0.509 42.560 42.059 -0.013 0.000 1.138 223 L HN 0.225 nan 8.230 nan 0.000 0.491 224 D N 3.436 123.873 120.400 0.062 0.000 2.431 224 D HA 0.266 4.906 4.640 -0.000 0.000 0.227 224 D C -0.011 176.383 176.300 0.157 0.000 1.030 224 D CA 0.803 54.857 54.000 0.090 0.000 0.897 224 D CB 0.666 41.495 40.800 0.049 0.000 1.058 224 D HN 0.587 nan 8.370 nan 0.000 0.500 225 A N 0.232 123.165 122.820 0.187 0.000 2.566 225 A HA 0.783 5.103 4.320 -0.000 0.000 0.292 225 A C -1.589 176.068 177.584 0.122 0.000 1.112 225 A CA -0.372 51.770 52.037 0.175 0.000 0.707 225 A CB 2.214 21.346 19.000 0.219 0.000 1.302 225 A HN 0.056 nan 8.150 nan 0.000 0.409 226 A N 0.745 123.619 122.820 0.091 0.000 2.465 226 A HA 0.627 4.947 4.320 -0.000 0.000 0.292 226 A C -1.054 176.562 177.584 0.053 0.000 1.041 226 A CA -0.303 51.780 52.037 0.077 0.000 0.718 226 A CB 0.571 19.621 19.000 0.083 0.000 1.266 226 A HN 0.755 nan 8.150 nan 0.000 0.403 227 I N 2.359 122.953 120.570 0.040 0.000 2.337 227 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 227 I C 0.652 176.791 176.117 0.037 0.000 1.046 227 I CA 0.507 61.820 61.300 0.022 0.000 1.324 227 I CB 0.957 38.962 38.000 0.009 0.000 1.409 227 I HN 0.869 nan 8.210 nan 0.000 0.494 228 A N 5.073 127.913 122.820 0.033 0.000 2.506 228 A HA 0.354 4.674 4.320 -0.000 0.000 0.305 228 A C -1.267 176.330 177.584 0.021 0.000 1.166 228 A CA -0.642 51.419 52.037 0.039 0.000 0.638 228 A CB 1.019 20.053 19.000 0.057 0.000 1.336 228 A HN 0.518 nan 8.150 nan 0.000 0.493 229 D N 1.070 121.486 120.400 0.026 0.000 2.416 229 D HA 0.422 5.062 4.640 -0.000 0.000 0.240 229 D C 1.155 177.478 176.300 0.038 0.000 1.250 229 D CA 0.635 54.641 54.000 0.010 0.000 0.967 229 D CB 0.701 41.515 40.800 0.023 0.000 1.059 229 D HN 0.666 nan 8.370 nan 0.000 0.512 230 A N 2.750 125.594 122.820 0.040 0.000 2.216 230 A HA -0.090 4.229 4.320 -0.000 0.000 0.214 230 A C 1.941 179.579 177.584 0.089 0.000 1.160 230 A CA 0.278 52.360 52.037 0.075 0.000 0.725 230 A CB -0.160 18.882 19.000 0.071 0.000 0.784 230 A HN 0.676 nan 8.150 nan 0.000 0.472 231 C N 0.185 119.540 119.300 0.093 0.000 2.791 231 C HA 0.154 4.614 4.460 -0.000 0.000 0.270 231 C C 0.593 175.636 174.990 0.089 0.000 1.257 231 C CA -0.526 58.561 59.018 0.116 0.000 1.699 231 C CB -1.091 26.772 27.740 0.206 0.000 1.904 231 C HN 0.582 nan 8.230 nan 0.000 0.603 232 D N 1.193 121.635 120.400 0.071 0.000 2.411 232 D HA 0.079 4.719 4.640 -0.000 0.000 0.225 232 D C 1.081 177.410 176.300 0.049 0.000 1.156 232 D CA 0.182 54.216 54.000 0.057 0.000 0.874 232 D CB 0.470 41.300 40.800 0.050 0.000 1.034 232 D HN 0.402 nan 8.370 nan 0.000 0.502 233 E N 2.363 122.588 120.200 0.042 0.000 2.118 233 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 233 E C 1.657 178.268 176.600 0.019 0.000 0.992 233 E CA 1.180 57.599 56.400 0.031 0.000 0.804 233 E CB 0.126 29.840 29.700 0.023 0.000 0.741 233 E HN 0.628 nan 8.360 nan 0.000 0.458 234 A N 1.196 124.028 122.820 0.020 0.000 1.930 234 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 234 A C 2.150 179.739 177.584 0.009 0.000 1.175 234 A CA 0.873 52.920 52.037 0.015 0.000 0.627 234 A CB -0.431 18.582 19.000 0.022 0.000 0.815 234 A HN 0.212 nan 8.150 nan 0.000 0.443 235 L N -0.035 121.198 121.223 0.016 0.000 2.017 235 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 235 L C 2.087 178.942 176.870 -0.026 0.000 1.073 235 L CA 1.688 56.534 54.840 0.011 0.000 0.745 235 L CB -0.407 41.670 42.059 0.032 0.000 0.894 235 L HN 0.322 nan 8.230 nan 0.000 0.432 236 I N -0.132 120.427 120.570 -0.018 0.000 2.208 236 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 236 I C 2.505 178.512 176.117 -0.183 0.000 1.097 236 I CA 1.346 62.602 61.300 -0.074 0.000 1.363 236 I CB -1.275 36.753 38.000 0.048 0.000 1.051 236 I HN 0.445 nan 8.210 nan 0.000 0.413 237 E N 0.296 120.448 120.200 -0.079 0.000 2.085 237 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 237 E C 2.120 178.695 176.600 -0.041 0.000 0.994 237 E CA 1.969 58.340 56.400 -0.048 0.000 0.801 237 E CB -0.127 29.571 29.700 -0.003 0.000 0.743 237 E HN 0.442 nan 8.360 nan 0.000 0.453 238 T N 0.890 115.415 114.554 -0.049 0.000 2.684 238 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 238 T C 1.981 176.616 174.700 -0.108 0.000 1.036 238 T CA 1.344 63.418 62.100 -0.045 0.000 1.148 238 T CB -0.306 68.547 68.868 -0.025 0.000 0.863 238 T HN 0.276 nan 8.240 nan 0.000 0.436 239 A N 1.534 124.234 122.820 -0.199 0.000 1.883 239 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 239 A C 2.659 180.008 177.584 -0.391 0.000 1.186 239 A CA 2.110 53.972 52.037 -0.292 0.000 0.624 239 A CB -1.228 17.529 19.000 -0.404 0.000 0.822 239 A HN 0.527 nan 8.150 nan 0.000 0.444 240 A N -1.149 121.325 122.820 -0.576 0.000 1.902 240 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 240 A C 2.301 179.865 177.584 -0.033 0.000 1.181 240 A CA 2.317 54.169 52.037 -0.308 0.000 0.623 240 A CB -1.240 17.684 19.000 -0.127 0.000 0.818 240 A HN 0.464 nan 8.150 nan 0.000 0.443 241 T N 0.260 114.814 114.554 0.000 0.000 2.821 241 T HA 0.054 4.404 4.350 -0.000 0.000 0.267 241 T C 2.206 176.826 174.700 -0.133 0.000 1.046 241 T CA 1.335 63.373 62.100 -0.105 0.000 1.139 241 T CB -0.407 68.476 68.868 0.026 0.000 0.871 241 T HN 0.580 nan 8.240 nan 0.000 0.454 242 A N 1.802 124.569 122.820 -0.089 0.000 1.933 242 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 242 A C 2.211 179.760 177.584 -0.059 0.000 1.175 242 A CA 1.506 53.500 52.037 -0.072 0.000 0.628 242 A CB -0.528 18.435 19.000 -0.062 0.000 0.814 242 A HN 0.557 nan 8.150 nan 0.000 0.444 243 E N -0.355 119.818 120.200 -0.045 0.000 2.110 243 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 243 E C 1.850 178.434 176.600 -0.027 0.000 0.988 243 E CA 1.059 57.457 56.400 -0.002 0.000 0.804 243 E CB -0.213 29.526 29.700 0.065 0.000 0.745 243 E HN 0.552 nan 8.360 nan 0.000 0.458 244 I N 0.970 121.490 120.570 -0.084 0.000 2.202 244 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 244 I C 2.357 178.425 176.117 -0.081 0.000 1.091 244 I CA 1.274 62.511 61.300 -0.104 0.000 1.368 244 I CB -0.962 36.882 38.000 -0.261 0.000 1.058 244 I HN 0.176 nan 8.210 nan 0.000 0.410 245 L N -0.024 121.141 121.223 -0.097 0.000 2.456 245 L HA -0.128 4.212 4.340 -0.000 0.000 0.224 245 L C 2.061 178.902 176.870 -0.050 0.000 1.148 245 L CA 0.758 55.553 54.840 -0.075 0.000 0.825 245 L CB -0.310 41.705 42.059 -0.074 0.000 0.937 245 L HN 0.236 nan 8.230 nan 0.000 0.450 246 L N -1.043 120.156 121.223 -0.039 0.000 2.693 246 L HA 0.137 4.477 4.340 -0.000 0.000 0.235 246 L C 0.585 177.446 176.870 -0.016 0.000 1.127 246 L CA -0.148 54.676 54.840 -0.026 0.000 0.914 246 L CB -0.019 42.028 42.059 -0.020 0.000 1.193 246 L HN 0.279 nan 8.230 nan 0.000 0.502 247 N N 0.864 119.554 118.700 -0.016 0.000 2.754 247 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 247 N C 0.795 176.309 175.510 0.007 0.000 1.093 247 N CA 0.781 53.829 53.050 -0.003 0.000 0.699 247 N CB -0.719 37.765 38.487 -0.006 0.000 1.016 247 N HN 0.456 nan 8.380 nan 0.000 0.552 248 Q N -1.828 117.979 119.800 0.012 0.000 2.376 248 Q HA 0.172 4.512 4.340 -0.000 0.000 0.206 248 Q C -0.248 175.774 176.000 0.037 0.000 0.921 248 Q CA 0.961 56.778 55.803 0.024 0.000 0.911 248 Q CB 0.622 29.378 28.738 0.030 0.000 1.032 248 Q HN 0.372 nan 8.270 nan 0.000 0.510 249 T N 0.602 115.179 114.554 0.039 0.000 2.921 249 T HA 0.318 4.668 4.350 -0.000 0.000 0.297 249 T C -0.519 174.209 174.700 0.046 0.000 1.013 249 T CA -0.557 61.574 62.100 0.053 0.000 0.990 249 T CB 2.454 71.373 68.868 0.085 0.000 1.023 249 T HN -0.184 nan 8.240 nan 0.000 0.447 250 V N 3.611 123.555 119.914 0.051 0.000 2.673 250 V HA 0.076 4.196 4.120 -0.000 0.000 0.303 250 V C 0.114 176.254 176.094 0.076 0.000 1.046 250 V CA -0.353 61.986 62.300 0.065 0.000 1.126 250 V CB -0.237 31.620 31.823 0.057 0.000 0.934 250 V HN 0.807 nan 8.190 nan 0.000 0.487 251 Y N 5.647 125.945 120.300 -0.004 0.000 2.497 251 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 251 Y C 0.370 176.311 175.900 0.069 0.000 1.199 251 Y CA -0.072 58.028 58.100 0.000 0.000 1.425 251 Y CB 0.668 39.103 38.460 -0.042 0.000 1.291 251 Y HN 0.933 nan 8.280 nan 0.000 0.562 252 C N 3.985 122.748 119.300 -0.895 0.000 3.241 252 C HA 0.306 4.766 4.460 -0.000 0.000 0.348 252 C C 0.636 175.204 174.990 -0.705 0.000 1.180 252 C CA -0.938 57.761 59.018 -0.531 0.000 1.273 252 C CB 1.257 28.902 27.740 -0.160 0.000 1.620 252 C HN 0.860 nan 8.230 nan 0.000 0.510 253 D N 1.658 121.873 120.400 -0.309 0.000 2.172 253 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 253 D C 1.749 177.952 176.300 -0.162 0.000 0.999 253 D CA 2.381 56.321 54.000 -0.100 0.000 0.856 253 D CB 0.051 40.867 40.800 0.027 0.000 0.934 253 D HN 0.920 nan 8.370 nan 0.000 0.453 254 S N 0.103 115.700 115.700 -0.171 0.000 2.577 254 S HA 0.144 4.614 4.470 -0.000 0.000 0.239 254 S C 1.161 175.636 174.600 -0.207 0.000 1.236 254 S CA -0.843 57.224 58.200 -0.221 0.000 1.233 254 S CB -1.194 61.932 63.200 -0.124 0.000 0.908 254 S HN 0.270 nan 8.310 nan 0.000 0.493 255 F N -0.214 119.645 119.950 -0.152 0.000 2.216 255 F HA 0.004 4.531 4.527 -0.000 0.000 0.300 255 F C 1.622 177.427 175.800 0.008 0.000 1.085 255 F CA 0.449 58.390 58.000 -0.098 0.000 1.326 255 F CB -1.129 37.783 39.000 -0.147 0.000 1.027 255 F HN 0.216 nan 8.300 nan 0.000 0.497 256 V N 1.223 120.872 119.914 -0.440 0.000 2.261 256 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 256 V C 2.705 178.804 176.094 0.009 0.000 1.047 256 V CA 2.369 64.570 62.300 -0.165 0.000 1.015 256 V CB -0.877 30.751 31.823 -0.325 0.000 0.642 256 V HN 0.436 nan 8.190 nan 0.000 0.446 257 K N -0.624 119.733 120.400 -0.071 0.000 2.097 257 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 257 K C 2.199 178.819 176.600 0.033 0.000 1.049 257 K CA 1.514 57.793 56.287 -0.013 0.000 0.933 257 K CB -0.122 32.348 32.500 -0.050 0.000 0.717 257 K HN 0.225 nan 8.250 nan 0.000 0.442 258 M N 0.015 119.640 119.600 0.042 0.000 2.175 258 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 258 M C 2.008 178.367 176.300 0.098 0.000 1.063 258 M CA 1.247 56.581 55.300 0.057 0.000 1.119 258 M CB -0.912 31.725 32.600 0.062 0.000 1.377 258 M HN 0.189 nan 8.290 nan 0.000 0.415 259 F N 1.610 121.577 119.950 0.027 0.000 2.113 259 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 259 F C 2.162 177.975 175.800 0.021 0.000 1.103 259 F CA 1.734 59.759 58.000 0.040 0.000 1.248 259 F CB -0.149 38.893 39.000 0.070 0.000 0.999 259 F HN 0.059 nan 8.300 nan 0.000 0.475 260 K N -0.590 119.911 120.400 0.168 0.000 2.097 260 K HA -0.118 4.201 4.320 -0.000 0.000 0.205 260 K C 1.767 178.335 176.600 -0.053 0.000 1.050 260 K CA 1.860 58.180 56.287 0.056 0.000 0.938 260 K CB -0.623 31.952 32.500 0.125 0.000 0.718 260 K HN 0.433 nan 8.250 nan 0.000 0.442 261 T N -1.385 113.147 114.554 -0.036 0.000 3.107 261 T HA 0.116 4.466 4.350 -0.000 0.000 0.249 261 T C 0.807 175.468 174.700 -0.066 0.000 1.096 261 T CA -0.397 61.676 62.100 -0.044 0.000 1.012 261 T CB 0.096 68.950 68.868 -0.024 0.000 0.977 261 T HN 0.023 nan 8.240 nan 0.000 0.527 262 R N 0.000 120.436 120.500 -0.106 0.000 2.786 262 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 262 R CA 0.000 56.034 56.100 -0.111 0.000 0.921 262 R CB 0.000 30.192 30.300 -0.179 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535