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 2a4g_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.088 176.094 -0.009 0.000 1.182 29 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 29 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 30 E N 1.488 121.684 120.200 -0.007 0.000 2.212 30 E HA 0.697 5.047 4.350 -0.000 0.000 0.268 30 E C -0.029 176.568 176.600 -0.005 0.000 0.902 30 E CA -0.586 55.809 56.400 -0.008 0.000 0.779 30 E CB 2.670 32.366 29.700 -0.007 0.000 1.172 30 E HN 0.924 nan 8.360 nan 0.000 0.409 31 G N 1.334 110.130 108.800 -0.007 0.000 2.389 31 G HA2 0.232 4.192 3.960 -0.000 0.000 0.328 31 G HA3 0.232 4.192 3.960 -0.000 0.000 0.328 31 G C 0.025 174.928 174.900 0.006 0.000 1.133 31 G CA -0.339 44.759 45.100 -0.003 0.000 0.891 31 G HN 0.459 nan 8.290 nan 0.000 0.485 32 E N -0.139 120.070 120.200 0.015 0.000 2.250 32 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 32 E C 0.669 177.295 176.600 0.044 0.000 0.986 32 E CA 0.319 56.738 56.400 0.032 0.000 0.849 32 E CB 0.605 30.326 29.700 0.035 0.000 0.797 32 E HN 0.220 nan 8.360 nan 0.000 0.482 33 V N 2.140 122.073 119.914 0.031 0.000 2.384 33 V HA 0.265 4.385 4.120 -0.000 0.000 0.287 33 V C -0.652 175.444 176.094 0.004 0.000 1.020 33 V CA -0.842 61.479 62.300 0.034 0.000 0.850 33 V CB 1.430 33.273 31.823 0.034 0.000 0.987 33 V HN 0.021 nan 8.190 nan 0.000 0.436 34 Q N 4.028 123.827 119.800 -0.003 0.000 2.271 34 Q HA 0.587 4.927 4.340 -0.000 0.000 0.258 34 Q C -0.577 175.374 176.000 -0.082 0.000 0.936 34 Q CA -0.123 55.650 55.803 -0.050 0.000 0.909 34 Q CB 1.946 30.643 28.738 -0.068 0.000 1.253 34 Q HN 0.664 nan 8.270 nan 0.000 0.440 35 I N 3.555 124.061 120.570 -0.106 0.000 2.301 35 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 35 I C -0.013 175.983 176.117 -0.202 0.000 1.046 35 I CA -0.779 60.436 61.300 -0.140 0.000 1.282 35 I CB 0.146 38.074 38.000 -0.121 0.000 1.409 35 I HN 0.377 nan 8.210 nan 0.000 0.484 36 V N 3.006 122.727 119.914 -0.321 0.000 3.166 36 V HA 0.948 5.068 4.120 -0.000 0.000 0.317 36 V C -0.151 175.653 176.094 -0.483 0.000 1.136 36 V CA -0.530 61.518 62.300 -0.421 0.000 1.035 36 V CB 1.958 33.455 31.823 -0.545 0.000 1.110 36 V HN 0.780 nan 8.190 nan 0.000 0.450 37 S N -0.166 115.312 115.700 -0.371 0.000 2.543 37 S HA 0.723 5.193 4.470 -0.000 0.000 0.274 37 S C -0.466 174.101 174.600 -0.054 0.000 1.149 37 S CA -0.087 58.001 58.200 -0.188 0.000 0.866 37 S CB 1.247 64.391 63.200 -0.093 0.000 1.111 37 S HN 1.828 nan 8.310 nan 0.000 0.457 38 T N -0.873 113.741 114.554 0.099 0.000 2.876 38 T HA 0.824 5.174 4.350 -0.000 0.000 0.277 38 T C 1.477 176.219 174.700 0.070 0.000 0.997 38 T CA -0.395 61.770 62.100 0.108 0.000 0.966 38 T CB 0.673 69.657 68.868 0.193 0.000 1.312 38 T HN 1.291 nan 8.240 nan 0.000 0.598 39 A N 0.172 123.026 122.820 0.056 0.000 2.014 39 A HA 0.087 4.406 4.320 -0.000 0.000 0.218 39 A C 2.252 179.865 177.584 0.048 0.000 1.163 39 A CA 1.801 53.861 52.037 0.039 0.000 0.652 39 A CB -1.575 17.442 19.000 0.028 0.000 0.808 39 A HN 0.887 nan 8.150 nan 0.000 0.449 40 T N 0.003 114.595 114.554 0.064 0.000 2.781 40 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 40 T C 1.112 175.863 174.700 0.084 0.000 1.039 40 T CA 1.166 63.304 62.100 0.063 0.000 1.147 40 T CB -0.181 68.719 68.868 0.054 0.000 0.865 40 T HN 0.803 nan 8.240 nan 0.000 0.423 41 Q N 0.103 119.984 119.800 0.135 0.000 3.022 41 Q HA 0.671 5.011 4.340 -0.000 0.000 0.313 41 Q C -1.632 174.515 176.000 0.246 0.000 1.018 41 Q CA -1.027 54.881 55.803 0.176 0.000 0.799 41 Q CB 1.514 30.357 28.738 0.174 0.000 1.498 41 Q HN 0.014 nan 8.270 nan 0.000 0.494 42 T N 1.137 115.852 114.554 0.269 0.000 2.921 42 T HA 0.684 5.033 4.350 -0.000 0.000 0.297 42 T C -1.222 173.656 174.700 0.295 0.000 1.013 42 T CA -0.508 61.690 62.100 0.164 0.000 0.990 42 T CB 0.675 69.569 68.868 0.043 0.000 1.023 42 T HN 0.557 nan 8.240 nan 0.000 0.447 43 F N 0.497 120.450 119.950 0.004 0.000 3.262 43 F HA 0.849 5.376 4.527 -0.000 0.000 0.327 43 F C -2.013 173.797 175.800 0.016 0.000 1.206 43 F CA -1.676 56.330 58.000 0.010 0.000 0.930 43 F CB 0.664 39.660 39.000 -0.007 0.000 1.513 43 F HN 0.366 nan 8.300 nan 0.000 0.519 44 L N 0.874 122.171 121.223 0.125 0.000 2.301 44 L HA 0.947 5.287 4.340 -0.000 0.000 0.264 44 L C -0.697 176.250 176.870 0.128 0.000 1.016 44 L CA -1.309 53.557 54.840 0.043 0.000 0.821 44 L CB 1.850 43.975 42.059 0.111 0.000 1.346 44 L HN 0.973 nan 8.230 nan 0.000 0.429 45 A N 0.140 123.019 122.820 0.100 0.000 2.475 45 A HA 0.836 5.156 4.320 -0.000 0.000 0.301 45 A C -0.947 176.740 177.584 0.172 0.000 1.059 45 A CA -0.421 51.734 52.037 0.196 0.000 0.710 45 A CB 1.932 21.051 19.000 0.198 0.000 1.288 45 A HN 0.580 nan 8.150 nan 0.000 0.408 46 T N 1.007 115.703 114.554 0.236 0.000 2.848 46 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 46 T C -0.671 174.193 174.700 0.274 0.000 0.995 46 T CA -0.225 62.002 62.100 0.212 0.000 0.970 46 T CB 0.831 69.819 68.868 0.201 0.000 0.976 46 T HN 0.694 nan 8.240 nan 0.000 0.441 47 C N 4.486 123.899 119.300 0.189 0.000 2.373 47 C HA 0.590 5.050 4.460 -0.000 0.000 0.354 47 C C 0.260 175.384 174.990 0.223 0.000 1.249 47 C CA -0.721 58.406 59.018 0.181 0.000 1.784 47 C CB -1.851 25.943 27.740 0.090 0.000 2.408 47 C HN 0.718 nan 8.230 nan 0.000 0.542 48 I N 3.553 124.345 120.570 0.369 0.000 2.499 48 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 48 I C 0.182 176.519 176.117 0.367 0.000 1.048 48 I CA -0.303 61.189 61.300 0.320 0.000 1.062 48 I CB 1.292 39.456 38.000 0.273 0.000 1.238 48 I HN 0.787 nan 8.210 nan 0.000 0.426 49 N N 4.374 123.192 118.700 0.197 0.000 2.740 49 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 49 N C 0.920 176.515 175.510 0.141 0.000 1.062 49 N CA 0.519 53.667 53.050 0.164 0.000 0.704 49 N CB -0.608 37.996 38.487 0.194 0.000 0.968 49 N HN 1.199 nan 8.380 nan 0.000 0.547 50 G N -2.113 106.745 108.800 0.096 0.000 2.189 50 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.267 50 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.267 50 G C 0.092 174.994 174.900 0.003 0.000 0.975 50 G CA 0.517 45.647 45.100 0.050 0.000 0.644 50 G HN 0.421 nan 8.290 nan 0.000 0.537 51 V N 0.101 119.988 119.914 -0.044 0.000 2.628 51 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 51 V C 0.633 176.487 176.094 -0.401 0.000 1.045 51 V CA -0.504 61.596 62.300 -0.334 0.000 0.905 51 V CB 1.878 33.234 31.823 -0.778 0.000 0.997 51 V HN 0.558 nan 8.190 nan 0.000 0.436 52 C N 6.257 125.397 119.300 -0.266 0.000 2.200 52 C HA 0.571 5.031 4.460 -0.000 0.000 0.328 52 C C -0.405 174.581 174.990 -0.007 0.000 1.148 52 C CA -0.969 58.042 59.018 -0.012 0.000 1.624 52 C CB -1.478 26.351 27.740 0.147 0.000 2.167 52 C HN 0.806 nan 8.230 nan 0.000 0.484 53 W N 4.080 125.486 121.300 0.175 0.000 2.448 53 W HA 0.651 5.311 4.660 -0.000 0.000 0.339 53 W C 0.677 177.282 176.519 0.143 0.000 1.124 53 W CA -0.197 57.213 57.345 0.108 0.000 1.262 53 W CB 1.219 30.715 29.460 0.061 0.000 1.251 53 W HN 0.635 nan 8.180 nan 0.000 0.597 54 T N -0.352 114.409 114.554 0.345 0.000 2.693 54 T HA 0.401 4.751 4.350 -0.000 0.000 0.304 54 T C -1.316 173.467 174.700 0.138 0.000 1.471 54 T CA -0.816 61.457 62.100 0.289 0.000 0.993 54 T CB 0.456 69.605 68.868 0.467 0.000 1.554 54 T HN 0.490 nan 8.240 nan 0.000 0.496 55 V N 2.688 122.616 119.914 0.024 0.000 2.555 55 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 55 V C 1.138 177.095 176.094 -0.228 0.000 1.044 55 V CA -0.273 61.912 62.300 -0.191 0.000 1.026 55 V CB 0.246 31.697 31.823 -0.621 0.000 0.981 55 V HN 0.933 nan 8.190 nan 0.000 0.480 56 Y N 4.634 124.828 120.300 -0.175 0.000 2.315 56 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 56 Y C 2.431 178.249 175.900 -0.136 0.000 1.154 56 Y CA 2.346 60.372 58.100 -0.123 0.000 1.229 56 Y CB -0.117 38.312 38.460 -0.052 0.000 0.980 56 Y HN 0.928 nan 8.280 nan 0.000 0.540 57 H N -2.564 116.497 119.070 -0.016 0.000 2.563 57 H HA 0.128 4.684 4.556 -0.000 0.000 0.272 57 H C 1.695 176.829 175.328 -0.323 0.000 1.005 57 H CA 0.896 56.878 56.048 -0.110 0.000 1.171 57 H CB -0.146 29.570 29.762 -0.077 0.000 1.351 57 H HN 0.463 nan 8.280 nan 0.000 0.602 58 G N 0.196 108.556 108.800 -0.734 0.000 2.828 58 G HA2 0.199 4.159 3.960 -0.000 0.000 0.201 58 G HA3 0.199 4.159 3.960 -0.000 0.000 0.201 58 G C 1.720 176.247 174.900 -0.623 0.000 1.102 58 G CA 0.424 44.792 45.100 -1.220 0.000 0.815 58 G HN 0.483 nan 8.290 nan 0.000 0.590 59 A N -0.189 122.440 122.820 -0.318 0.000 1.943 59 A HA 0.507 4.827 4.320 -0.000 0.000 0.213 59 A C 2.008 179.478 177.584 -0.189 0.000 1.181 59 A CA 1.660 53.736 52.037 0.065 0.000 0.653 59 A CB -0.767 18.392 19.000 0.265 0.000 0.833 59 A HN 1.761 nan 8.150 nan 0.000 0.451 60 G N -0.879 107.565 108.800 -0.594 0.000 2.536 60 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 60 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 60 G C 0.821 175.254 174.900 -0.779 0.000 1.152 60 G CA 1.505 46.007 45.100 -0.998 0.000 0.970 60 G HN 1.379 nan 8.290 nan 0.000 0.549 61 T N -1.084 113.281 114.554 -0.315 0.000 3.129 61 T HA 0.518 4.868 4.350 -0.000 0.000 0.267 61 T C 0.957 175.668 174.700 0.018 0.000 1.018 61 T CA 0.497 62.544 62.100 -0.087 0.000 0.903 61 T CB 0.230 69.110 68.868 0.021 0.000 1.067 61 T HN 0.686 nan 8.240 nan 0.000 0.549 62 R N 1.525 122.057 120.500 0.053 0.000 2.758 62 R HA 0.269 4.609 4.340 -0.000 0.000 0.263 62 R C 0.443 176.961 176.300 0.364 0.000 1.010 62 R CA 0.305 56.508 56.100 0.173 0.000 1.114 62 R CB 0.239 30.652 30.300 0.189 0.000 0.985 62 R HN 0.207 nan 8.270 nan 0.000 0.439 63 T N 1.785 116.496 114.554 0.261 0.000 2.928 63 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 63 T C -0.066 174.638 174.700 0.008 0.000 1.008 63 T CA -0.703 61.556 62.100 0.265 0.000 1.057 63 T CB 0.625 69.556 68.868 0.106 0.000 1.018 63 T HN 0.388 nan 8.240 nan 0.000 0.493 64 I N 3.475 123.810 120.570 -0.390 0.000 2.396 64 I HA 0.608 4.778 4.170 -0.000 0.000 0.292 64 I C 0.555 176.439 176.117 -0.388 0.000 0.999 64 I CA -0.787 60.057 61.300 -0.761 0.000 1.310 64 I CB 1.072 38.145 38.000 -1.546 0.000 1.404 64 I HN 0.821 nan 8.210 nan 0.000 0.496 65 A N 5.356 127.988 122.820 -0.313 0.000 2.386 65 A HA 0.567 4.887 4.320 -0.000 0.000 0.248 65 A C -0.177 177.293 177.584 -0.189 0.000 1.082 65 A CA 0.213 52.131 52.037 -0.198 0.000 0.789 65 A CB 0.374 19.279 19.000 -0.160 0.000 1.025 65 A HN 0.806 nan 8.150 nan 0.000 0.490 66 S N 0.637 116.259 115.700 -0.131 0.000 2.565 66 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 66 S C -2.482 172.071 174.600 -0.079 0.000 1.153 66 S CA -0.529 57.605 58.200 -0.109 0.000 0.835 66 S CB 1.597 64.735 63.200 -0.102 0.000 1.122 66 S HN 0.446 nan 8.310 nan 0.000 0.462 67 P HA 0.030 nan 4.420 nan 0.000 0.228 67 P C 0.325 177.598 177.300 -0.044 0.000 1.151 67 P CA 0.875 63.944 63.100 -0.052 0.000 0.770 67 P CB -0.056 31.616 31.700 -0.047 0.000 0.786 68 K N -0.344 120.029 120.400 -0.046 0.000 2.399 68 K HA 0.402 4.722 4.320 -0.000 0.000 0.204 68 K C 0.724 177.302 176.600 -0.038 0.000 1.023 68 K CA 0.174 56.438 56.287 -0.037 0.000 1.127 68 K CB 0.717 33.196 32.500 -0.034 0.000 0.856 68 K HN 0.157 nan 8.250 nan 0.000 0.514 69 G N 2.563 111.336 108.800 -0.045 0.000 2.541 69 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 69 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 69 G C -3.094 171.773 174.900 -0.054 0.000 1.286 69 G CA -1.260 43.815 45.100 -0.043 0.000 0.894 69 G HN -0.096 nan 8.290 nan 0.000 0.575 70 P HA 0.431 nan 4.420 nan 0.000 0.271 70 P C 0.151 177.428 177.300 -0.038 0.000 1.216 70 P CA 0.237 63.304 63.100 -0.055 0.000 0.776 70 P CB 1.491 33.172 31.700 -0.032 0.000 0.881 71 V N 3.828 123.712 119.914 -0.049 0.000 2.495 71 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 71 V C 0.220 176.373 176.094 0.097 0.000 1.031 71 V CA -1.243 61.056 62.300 -0.002 0.000 0.871 71 V CB 0.957 32.764 31.823 -0.026 0.000 0.988 71 V HN 0.518 nan 8.190 nan 0.000 0.432 72 I N 2.826 123.461 120.570 0.109 0.000 2.779 72 I HA 0.406 4.576 4.170 -0.000 0.000 0.285 72 I C 0.431 176.680 176.117 0.221 0.000 1.134 72 I CA -0.380 61.014 61.300 0.158 0.000 1.398 72 I CB 0.519 38.556 38.000 0.062 0.000 1.404 72 I HN 0.750 nan 8.210 nan 0.000 0.587 73 Q N 4.281 124.177 119.800 0.160 0.000 2.361 73 Q HA 0.108 4.448 4.340 -0.000 0.000 0.276 73 Q C 0.399 176.310 176.000 -0.149 0.000 1.022 73 Q CA 0.159 55.885 55.803 -0.130 0.000 0.898 73 Q CB 1.271 29.785 28.738 -0.372 0.000 1.246 73 Q HN 0.742 nan 8.270 nan 0.000 0.410 74 M N 0.931 120.383 119.600 -0.247 0.000 2.435 74 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 74 M C -0.522 175.342 176.300 -0.727 0.000 1.104 74 M CA 1.041 56.047 55.300 -0.489 0.000 1.140 74 M CB 0.509 32.742 32.600 -0.612 0.000 1.372 74 M HN 0.525 nan 8.290 nan 0.000 0.456 75 Y N -0.909 119.308 120.300 -0.137 0.000 2.470 75 Y HA 0.398 4.948 4.550 -0.000 0.000 0.341 75 Y C -0.512 175.357 175.900 -0.051 0.000 1.021 75 Y CA -1.233 56.841 58.100 -0.043 0.000 1.025 75 Y CB 1.724 40.224 38.460 0.067 0.000 1.266 75 Y HN -0.248 nan 8.280 nan 0.000 0.448 76 T N 2.628 117.274 114.554 0.154 0.000 2.879 76 T HA 0.343 4.693 4.350 -0.000 0.000 0.290 76 T C -1.203 173.563 174.700 0.109 0.000 0.993 76 T CA -0.959 61.219 62.100 0.129 0.000 0.975 76 T CB 1.122 70.060 68.868 0.117 0.000 0.981 76 T HN 0.526 nan 8.240 nan 0.000 0.439 77 N N 2.972 121.717 118.700 0.075 0.000 2.710 77 N HA 0.157 4.897 4.740 -0.000 0.000 0.244 77 N C 0.891 176.306 175.510 -0.159 0.000 1.321 77 N CA -0.290 52.748 53.050 -0.019 0.000 0.758 77 N CB 0.926 39.430 38.487 0.028 0.000 1.284 77 N HN 0.306 nan 8.380 nan 0.000 0.530 78 V N 1.186 120.875 119.914 -0.375 0.000 2.380 78 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 78 V C 1.707 177.612 176.094 -0.316 0.000 1.063 78 V CA 1.706 63.613 62.300 -0.654 0.000 1.055 78 V CB -0.172 31.245 31.823 -0.676 0.000 0.657 78 V HN 0.536 nan 8.190 nan 0.000 0.455 79 D N -0.107 120.179 120.400 -0.190 0.000 2.117 79 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 79 D C 2.187 178.434 176.300 -0.089 0.000 0.982 79 D CA 1.307 55.235 54.000 -0.119 0.000 0.828 79 D CB -0.127 40.620 40.800 -0.088 0.000 0.967 79 D HN 0.544 nan 8.370 nan 0.000 0.464 80 Q N 0.253 120.007 119.800 -0.077 0.000 2.444 80 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 80 Q C -0.217 175.769 176.000 -0.023 0.000 0.948 80 Q CA -0.025 55.746 55.803 -0.052 0.000 0.946 80 Q CB 0.372 29.078 28.738 -0.054 0.000 1.027 80 Q HN 0.075 nan 8.270 nan 0.000 0.513 81 D N 0.186 120.571 120.400 -0.025 0.000 2.772 81 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 81 D C -1.447 174.910 176.300 0.096 0.000 1.143 81 D CA 0.491 54.527 54.000 0.059 0.000 0.700 81 D CB -0.942 39.916 40.800 0.098 0.000 1.076 81 D HN 0.166 nan 8.370 nan 0.000 0.430 82 L N 0.057 121.332 121.223 0.086 0.000 2.386 82 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 82 L C -0.645 176.331 176.870 0.176 0.000 0.993 82 L CA -0.767 54.146 54.840 0.121 0.000 0.819 82 L CB 2.058 44.155 42.059 0.064 0.000 1.294 82 L HN 0.036 nan 8.230 nan 0.000 0.414 83 V N 0.909 120.913 119.914 0.150 0.000 3.130 83 V HA 1.099 5.219 4.120 -0.000 0.000 0.310 83 V C -0.447 175.609 176.094 -0.064 0.000 1.158 83 V CA -0.075 62.218 62.300 -0.012 0.000 1.029 83 V CB 1.582 33.234 31.823 -0.284 0.000 1.057 83 V HN 1.041 nan 8.190 nan 0.000 0.436 84 G N 1.111 109.726 108.800 -0.307 0.000 2.766 84 G HA2 0.604 4.564 3.960 -0.000 0.000 0.297 84 G HA3 0.604 4.564 3.960 -0.000 0.000 0.297 84 G C -1.628 173.013 174.900 -0.430 0.000 1.431 84 G CA -0.540 44.278 45.100 -0.470 0.000 1.042 84 G HN 0.755 nan 8.290 nan 0.000 0.542 85 W N 1.044 122.220 121.300 -0.206 0.000 2.736 85 W HA 0.478 5.138 4.660 -0.000 0.000 0.355 85 W C -2.133 174.268 176.519 -0.196 0.000 1.102 85 W CA -2.008 55.241 57.345 -0.160 0.000 1.164 85 W CB 2.075 31.472 29.460 -0.105 0.000 1.422 85 W HN 0.300 nan 8.180 nan 0.000 0.572 86 P HA 0.118 nan 4.420 nan 0.000 0.271 86 P C -0.225 177.081 177.300 0.011 0.000 1.216 86 P CA 0.135 63.239 63.100 0.006 0.000 0.776 86 P CB 0.557 32.255 31.700 -0.003 0.000 0.881 87 A N 5.970 128.781 122.820 -0.015 0.000 2.584 87 A HA 0.191 4.511 4.320 -0.000 0.000 0.239 87 A C -1.364 176.205 177.584 -0.024 0.000 1.043 87 A CA -0.508 51.523 52.037 -0.012 0.000 0.756 87 A CB -1.377 17.620 19.000 -0.005 0.000 0.963 87 A HN 0.478 nan 8.150 nan 0.000 0.511 88 P HA 0.160 nan 4.420 nan 0.000 0.279 88 P C -0.479 176.791 177.300 -0.050 0.000 1.282 88 P CA -0.390 62.669 63.100 -0.068 0.000 0.788 88 P CB 0.526 32.163 31.700 -0.106 0.000 1.139 89 Q N -1.259 118.508 119.800 -0.056 0.000 2.368 89 Q HA 0.391 4.731 4.340 -0.000 0.000 0.237 89 Q C 0.967 176.942 176.000 -0.041 0.000 0.987 89 Q CA 0.381 56.158 55.803 -0.043 0.000 0.896 89 Q CB 0.135 28.847 28.738 -0.044 0.000 1.241 89 Q HN 0.858 nan 8.270 nan 0.000 0.485 90 G N 0.865 109.647 108.800 -0.031 0.000 2.153 90 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 90 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 90 G C 0.019 174.904 174.900 -0.023 0.000 0.994 90 G CA 0.484 45.567 45.100 -0.028 0.000 0.698 90 G HN 0.703 nan 8.290 nan 0.000 0.521 91 S N -1.105 114.584 115.700 -0.019 0.000 2.638 91 S HA 0.914 5.384 4.470 -0.000 0.000 0.302 91 S C -0.335 174.264 174.600 -0.001 0.000 1.096 91 S CA -0.093 58.101 58.200 -0.010 0.000 0.953 91 S CB 2.243 65.438 63.200 -0.009 0.000 1.107 91 S HN 1.293 nan 8.310 nan 0.000 0.503 92 R N 0.315 120.820 120.500 0.007 0.000 2.604 92 R HA 0.701 5.041 4.340 -0.000 0.000 0.281 92 R C -1.092 175.221 176.300 0.022 0.000 1.020 92 R CA -0.638 55.468 56.100 0.010 0.000 0.899 92 R CB 1.374 31.677 30.300 0.005 0.000 1.205 92 R HN 0.486 nan 8.270 nan 0.000 0.450 93 S N 2.131 117.846 115.700 0.025 0.000 2.580 93 S HA 0.256 4.726 4.470 -0.000 0.000 0.274 93 S C -0.319 174.292 174.600 0.018 0.000 1.329 93 S CA -0.598 57.625 58.200 0.040 0.000 1.036 93 S CB 0.674 63.905 63.200 0.051 0.000 0.919 93 S HN 0.408 nan 8.310 nan 0.000 0.515 94 L N 2.552 123.793 121.223 0.030 0.000 2.343 94 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 94 L C 0.204 177.041 176.870 -0.055 0.000 1.056 94 L CA 0.188 55.022 54.840 -0.010 0.000 0.804 94 L CB 1.215 43.291 42.059 0.028 0.000 1.203 94 L HN 0.609 nan 8.230 nan 0.000 0.440 95 T N 5.035 119.478 114.554 -0.186 0.000 2.806 95 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 95 T C -2.448 172.143 174.700 -0.182 0.000 0.966 95 T CA -1.061 60.871 62.100 -0.281 0.000 1.060 95 T CB 1.108 69.570 68.868 -0.676 0.000 0.927 95 T HN 0.407 nan 8.240 nan 0.000 0.485 96 P HA 0.137 nan 4.420 nan 0.000 0.269 96 P C -0.018 177.358 177.300 0.126 0.000 1.215 96 P CA -0.633 62.481 63.100 0.023 0.000 0.780 96 P CB 0.409 32.116 31.700 0.012 0.000 0.898 97 C N 2.463 121.839 119.300 0.126 0.000 2.652 97 C HA 0.285 4.745 4.460 -0.000 0.000 0.412 97 C C 1.514 176.563 174.990 0.099 0.000 1.294 97 C CA 1.020 60.123 59.018 0.143 0.000 2.127 97 C CB -0.991 26.790 27.740 0.069 0.000 2.691 97 C HN 0.787 nan 8.230 nan 0.000 0.615 98 T N -0.387 114.216 114.554 0.080 0.000 3.192 98 T HA 0.068 4.418 4.350 -0.000 0.000 0.295 98 T C 0.620 175.330 174.700 0.017 0.000 0.947 98 T CA 0.432 62.562 62.100 0.051 0.000 0.916 98 T CB -0.924 67.986 68.868 0.070 0.000 1.169 98 T HN 0.956 nan 8.240 nan 0.000 0.540 99 C N 0.664 119.962 119.300 -0.004 0.000 3.038 99 C HA 0.731 5.191 4.460 -0.000 0.000 0.279 99 C C 2.163 177.150 174.990 -0.005 0.000 1.276 99 C CA -0.227 58.782 59.018 -0.016 0.000 1.697 99 C CB -1.328 26.385 27.740 -0.045 0.000 2.032 99 C HN 0.827 nan 8.230 nan 0.000 0.636 100 G N 2.093 110.897 108.800 0.005 0.000 2.337 100 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.290 100 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.290 100 G C 0.232 175.136 174.900 0.007 0.000 1.003 100 G CA 0.876 45.982 45.100 0.011 0.000 0.825 100 G HN 1.010 nan 8.290 nan 0.000 0.509 101 S N -1.207 114.493 115.700 0.000 0.000 2.585 101 S HA 0.530 5.000 4.470 -0.000 0.000 0.273 101 S C 1.523 176.119 174.600 -0.008 0.000 1.339 101 S CA 0.542 58.741 58.200 -0.003 0.000 1.028 101 S CB 0.914 64.113 63.200 -0.000 0.000 0.906 101 S HN 0.510 nan 8.310 nan 0.000 0.528 102 S N 1.535 117.226 115.700 -0.015 0.000 2.539 102 S HA 0.191 4.661 4.470 -0.000 0.000 0.221 102 S C -0.580 173.979 174.600 -0.069 0.000 0.987 102 S CA -0.392 57.795 58.200 -0.022 0.000 0.929 102 S CB 0.110 63.306 63.200 -0.007 0.000 0.832 102 S HN 0.705 nan 8.310 nan 0.000 0.492 103 D N 2.580 122.929 120.400 -0.085 0.000 2.468 103 D HA 0.310 4.950 4.640 -0.000 0.000 0.218 103 D C -0.619 175.492 176.300 -0.315 0.000 1.155 103 D CA -0.146 53.745 54.000 -0.182 0.000 0.924 103 D CB 0.751 41.501 40.800 -0.083 0.000 1.029 103 D HN 0.080 nan 8.370 nan 0.000 0.515 104 L N 1.817 122.791 121.223 -0.414 0.000 2.400 104 L HA 0.408 4.748 4.340 -0.000 0.000 0.264 104 L C -0.469 175.934 176.870 -0.778 0.000 1.061 104 L CA -0.748 53.843 54.840 -0.415 0.000 0.799 104 L CB 0.317 42.199 42.059 -0.296 0.000 1.240 104 L HN 0.228 nan 8.230 nan 0.000 0.461 105 Y N 1.055 121.302 120.300 -0.088 0.000 2.332 105 Y HA 0.498 5.048 4.550 -0.000 0.000 0.325 105 Y C -0.495 175.352 175.900 -0.089 0.000 1.054 105 Y CA -0.518 57.541 58.100 -0.069 0.000 1.119 105 Y CB 1.716 40.151 38.460 -0.042 0.000 1.168 105 Y HN 0.341 nan 8.280 nan 0.000 0.439 106 L N 4.292 125.515 121.223 -0.000 0.000 2.292 106 L HA 0.765 5.105 4.340 -0.000 0.000 0.284 106 L C -1.080 175.778 176.870 -0.019 0.000 1.065 106 L CA -0.728 54.069 54.840 -0.071 0.000 0.806 106 L CB 0.761 42.689 42.059 -0.218 0.000 1.175 106 L HN 0.463 nan 8.230 nan 0.000 0.431 107 V N 3.755 123.666 119.914 -0.006 0.000 2.370 107 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 107 V C 0.548 176.642 176.094 -0.001 0.000 1.023 107 V CA -0.452 61.853 62.300 0.010 0.000 0.857 107 V CB 1.236 33.075 31.823 0.028 0.000 0.985 107 V HN 0.909 nan 8.190 nan 0.000 0.443 108 T N 2.008 116.545 114.554 -0.028 0.000 2.824 108 T HA 0.289 4.639 4.350 -0.000 0.000 0.277 108 T C 1.207 175.890 174.700 -0.028 0.000 0.975 108 T CA -0.445 61.636 62.100 -0.033 0.000 0.966 108 T CB 0.730 69.522 68.868 -0.127 0.000 1.054 108 T HN 0.756 nan 8.240 nan 0.000 0.533 109 R N -0.264 120.197 120.500 -0.065 0.000 2.341 109 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 109 R C 0.908 177.016 176.300 -0.320 0.000 1.082 109 R CA 1.110 57.100 56.100 -0.183 0.000 1.017 109 R CB -0.560 29.595 30.300 -0.242 0.000 0.860 109 R HN 0.712 nan 8.270 nan 0.000 0.473 110 H N 0.000 119.036 119.070 -0.058 0.000 2.542 110 H HA 0.341 4.897 4.556 -0.000 0.000 0.283 110 H C 0.680 175.986 175.328 -0.036 0.000 1.059 110 H CA 0.267 56.286 56.048 -0.049 0.000 1.162 110 H CB 1.201 30.920 29.762 -0.071 0.000 1.539 110 H HN 0.387 nan 8.280 nan 0.000 0.543 111 A N 0.985 123.827 122.820 0.036 0.000 2.887 111 A HA -0.189 4.131 4.320 -0.000 0.000 0.257 111 A C -0.178 177.428 177.584 0.036 0.000 1.372 111 A CA 0.832 52.886 52.037 0.028 0.000 0.879 111 A CB -1.718 17.299 19.000 0.028 0.000 1.082 111 A HN 0.349 nan 8.150 nan 0.000 0.703 112 D N -0.399 120.018 120.400 0.029 0.000 2.304 112 D HA 0.487 5.127 4.640 -0.000 0.000 0.247 112 D C 0.130 176.456 176.300 0.044 0.000 1.089 112 D CA 0.173 54.200 54.000 0.044 0.000 0.910 112 D CB 1.598 42.398 40.800 -0.000 0.000 1.199 112 D HN 0.267 nan 8.370 nan 0.000 0.426 113 V N 3.045 123.008 119.914 0.081 0.000 2.417 113 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 113 V C 0.305 176.483 176.094 0.139 0.000 1.024 113 V CA -0.692 61.665 62.300 0.094 0.000 0.861 113 V CB 1.466 33.333 31.823 0.074 0.000 0.985 113 V HN 0.352 nan 8.190 nan 0.000 0.436 114 I N 6.723 127.367 120.570 0.123 0.000 2.382 114 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 114 I C -2.549 173.601 176.117 0.056 0.000 1.007 114 I CA -2.051 59.311 61.300 0.104 0.000 1.142 114 I CB 2.477 40.517 38.000 0.067 0.000 1.289 114 I HN 0.405 nan 8.210 nan 0.000 0.453 115 P HA 0.137 nan 4.420 nan 0.000 0.271 115 P C -0.935 176.258 177.300 -0.178 0.000 1.216 115 P CA -0.038 62.974 63.100 -0.146 0.000 0.771 115 P CB 0.854 32.530 31.700 -0.040 0.000 0.864 116 V N 4.263 124.005 119.914 -0.286 0.000 2.623 116 V HA 0.410 4.530 4.120 -0.000 0.000 0.304 116 V C -0.031 175.952 176.094 -0.183 0.000 1.054 116 V CA -0.767 61.427 62.300 -0.177 0.000 0.882 116 V CB 2.161 33.894 31.823 -0.149 0.000 1.002 116 V HN 0.334 nan 8.190 nan 0.000 0.424 117 R N 3.665 124.104 120.500 -0.102 0.000 2.221 117 R HA 0.364 4.704 4.340 -0.000 0.000 0.327 117 R C 0.064 176.353 176.300 -0.018 0.000 1.033 117 R CA -0.345 55.711 56.100 -0.074 0.000 0.887 117 R CB 0.339 30.610 30.300 -0.048 0.000 1.057 117 R HN 0.706 nan 8.270 nan 0.000 0.455 118 R N 3.833 124.330 120.500 -0.004 0.000 2.446 118 R HA 0.022 4.362 4.340 -0.000 0.000 0.314 118 R C 0.083 176.423 176.300 0.066 0.000 1.003 118 R CA 0.037 56.185 56.100 0.080 0.000 1.018 118 R CB 0.506 30.861 30.300 0.093 0.000 0.945 118 R HN 0.538 nan 8.270 nan 0.000 0.419 119 R N 2.396 122.944 120.500 0.079 0.000 2.312 119 R HA 0.239 4.579 4.340 -0.000 0.000 0.205 119 R C 0.423 176.737 176.300 0.024 0.000 0.904 119 R CA 0.479 56.602 56.100 0.039 0.000 1.052 119 R CB 1.043 31.361 30.300 0.030 0.000 1.014 119 R HN 0.846 nan 8.270 nan 0.000 0.503 120 G N -0.587 108.234 108.800 0.035 0.000 2.316 120 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.296 120 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.296 120 G C -0.295 174.575 174.900 -0.050 0.000 1.399 120 G CA -0.197 44.897 45.100 -0.010 0.000 0.833 120 G HN -0.044 nan 8.290 nan 0.000 0.565 121 D N -0.472 119.885 120.400 -0.072 0.000 2.339 121 D HA -0.248 4.392 4.640 -0.000 0.000 0.189 121 D C 1.806 177.909 176.300 -0.328 0.000 1.022 121 D CA 3.378 57.312 54.000 -0.110 0.000 0.884 121 D CB 0.133 40.871 40.800 -0.103 0.000 0.916 121 D HN 0.917 nan 8.370 nan 0.000 0.453 122 S N -2.247 113.131 115.700 -0.536 0.000 2.941 122 S HA 0.409 4.879 4.470 -0.000 0.000 0.248 122 S C -0.144 173.883 174.600 -0.955 0.000 0.962 122 S CA -0.935 56.599 58.200 -1.111 0.000 1.092 122 S CB 0.950 63.797 63.200 -0.589 0.000 1.113 122 S HN 0.253 nan 8.310 nan 0.000 0.512 123 R N 0.472 120.628 120.500 -0.574 0.000 2.698 123 R HA 0.816 5.156 4.340 -0.000 0.000 0.275 123 R C -0.737 175.663 176.300 0.167 0.000 1.001 123 R CA 0.132 56.160 56.100 -0.120 0.000 0.896 123 R CB 1.485 31.738 30.300 -0.078 0.000 1.218 123 R HN 0.385 nan 8.270 nan 0.000 0.462 124 G N 0.677 109.605 108.800 0.215 0.000 2.733 124 G HA2 0.449 4.409 3.960 -0.000 0.000 0.297 124 G HA3 0.449 4.409 3.960 -0.000 0.000 0.297 124 G C -1.613 173.341 174.900 0.090 0.000 1.422 124 G CA -0.551 44.655 45.100 0.177 0.000 0.942 124 G HN 0.702 nan 8.290 nan 0.000 0.510 125 S N 1.400 117.125 115.700 0.041 0.000 2.437 125 S HA 0.612 5.082 4.470 -0.000 0.000 0.305 125 S C 0.248 174.844 174.600 -0.007 0.000 1.109 125 S CA -0.818 57.394 58.200 0.019 0.000 1.099 125 S CB 1.268 64.475 63.200 0.011 0.000 1.004 125 S HN 0.600 nan 8.310 nan 0.000 0.475 126 L N 3.599 124.820 121.223 -0.004 0.000 2.525 126 L HA 0.050 4.390 4.340 -0.000 0.000 0.278 126 L C 1.439 178.297 176.870 -0.021 0.000 1.218 126 L CA -0.294 54.535 54.840 -0.019 0.000 0.878 126 L CB 0.069 42.127 42.059 -0.002 0.000 1.127 126 L HN 0.772 nan 8.230 nan 0.000 0.492 127 L N 1.659 122.863 121.223 -0.032 0.000 2.376 127 L HA -0.036 4.304 4.340 -0.000 0.000 0.219 127 L C 0.363 177.223 176.870 -0.016 0.000 1.133 127 L CA 0.966 55.790 54.840 -0.026 0.000 0.816 127 L CB -0.200 41.840 42.059 -0.031 0.000 0.933 127 L HN 0.630 nan 8.230 nan 0.000 0.449 128 S N -0.746 114.945 115.700 -0.014 0.000 2.737 128 S HA 0.381 4.851 4.470 -0.000 0.000 0.269 128 S C -2.444 172.145 174.600 -0.018 0.000 1.150 128 S CA -0.904 57.285 58.200 -0.018 0.000 1.077 128 S CB 2.092 65.277 63.200 -0.025 0.000 1.075 128 S HN -0.144 nan 8.310 nan 0.000 0.476 129 P HA 0.240 nan 4.420 nan 0.000 0.266 129 P C -0.400 176.886 177.300 -0.023 0.000 1.195 129 P CA -0.222 62.875 63.100 -0.004 0.000 0.768 129 P CB 0.528 32.228 31.700 0.000 0.000 0.838 130 R N 2.965 123.464 120.500 -0.002 0.000 2.854 130 R HA 0.549 4.889 4.340 -0.000 0.000 0.271 130 R C -2.684 173.634 176.300 0.030 0.000 0.994 130 R CA -2.598 53.481 56.100 -0.035 0.000 0.945 130 R CB 0.109 30.403 30.300 -0.009 0.000 1.194 130 R HN 0.220 nan 8.270 nan 0.000 0.476 131 P HA 0.042 nan 4.420 nan 0.000 0.269 131 P C 0.987 178.362 177.300 0.125 0.000 1.209 131 P CA -0.267 62.870 63.100 0.060 0.000 0.776 131 P CB 0.460 32.189 31.700 0.048 0.000 0.876 132 I N 3.178 123.814 120.570 0.110 0.000 2.335 132 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 132 I C 1.863 178.076 176.117 0.161 0.000 1.129 132 I CA 2.025 63.406 61.300 0.135 0.000 1.402 132 I CB -1.030 37.032 38.000 0.104 0.000 1.069 132 I HN 0.363 nan 8.210 nan 0.000 0.424 133 S N -0.348 115.440 115.700 0.147 0.000 2.383 133 S HA -0.326 4.144 4.470 -0.000 0.000 0.229 133 S C 2.230 176.951 174.600 0.201 0.000 1.030 133 S CA 1.491 59.782 58.200 0.152 0.000 1.002 133 S CB -1.482 61.792 63.200 0.124 0.000 0.829 133 S HN 0.593 nan 8.310 nan 0.000 0.467 134 Y N 1.661 122.005 120.300 0.073 0.000 2.256 134 Y HA 0.030 4.580 4.550 -0.000 0.000 0.288 134 Y C 1.757 177.732 175.900 0.124 0.000 1.155 134 Y CA 1.143 59.286 58.100 0.072 0.000 1.203 134 Y CB -0.264 38.219 38.460 0.039 0.000 0.980 134 Y HN 0.246 nan 8.280 nan 0.000 0.530 135 L N -0.202 121.137 121.223 0.193 0.000 2.554 135 L HA 0.110 4.450 4.340 -0.000 0.000 0.225 135 L C 0.769 177.795 176.870 0.261 0.000 1.104 135 L CA 0.393 55.343 54.840 0.184 0.000 0.866 135 L CB -0.421 41.787 42.059 0.248 0.000 1.047 135 L HN -0.149 nan 8.230 nan 0.000 0.468 136 K N 0.392 120.917 120.400 0.209 0.000 2.484 136 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 136 K C 1.124 177.831 176.600 0.178 0.000 1.013 136 K CA 1.011 57.411 56.287 0.188 0.000 1.029 136 K CB 0.040 32.630 32.500 0.151 0.000 0.902 136 K HN 0.243 nan 8.250 nan 0.000 0.481 137 G N 2.329 111.235 108.800 0.178 0.000 2.141 137 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 137 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 137 G C 0.404 175.406 174.900 0.170 0.000 0.982 137 G CA 0.364 45.560 45.100 0.161 0.000 0.662 137 G HN 0.586 nan 8.290 nan 0.000 0.527 138 S N 0.032 115.882 115.700 0.249 0.000 2.559 138 S HA 0.354 4.824 4.470 -0.000 0.000 0.226 138 S C 1.112 175.946 174.600 0.390 0.000 1.000 138 S CA 0.446 58.837 58.200 0.318 0.000 0.948 138 S CB 0.586 64.004 63.200 0.364 0.000 0.870 138 S HN 0.578 nan 8.310 nan 0.000 0.497 139 S N 1.430 117.224 115.700 0.157 0.000 2.546 139 S HA 0.419 4.889 4.470 -0.000 0.000 0.290 139 S C 1.433 176.113 174.600 0.134 0.000 1.290 139 S CA 0.641 58.788 58.200 -0.089 0.000 1.069 139 S CB 0.664 63.769 63.200 -0.159 0.000 0.846 139 S HN 0.705 nan 8.310 nan 0.000 0.495 140 G N 2.349 111.231 108.800 0.135 0.000 2.284 140 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 140 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 140 G C 0.484 175.520 174.900 0.227 0.000 1.009 140 G CA -0.184 45.043 45.100 0.211 0.000 0.625 140 G HN 1.128 nan 8.290 nan 0.000 0.501 141 G N 1.397 110.351 108.800 0.256 0.000 2.750 141 G HA2 0.478 4.438 3.960 -0.000 0.000 0.250 141 G HA3 0.478 4.438 3.960 -0.000 0.000 0.250 141 G C -1.904 173.114 174.900 0.196 0.000 1.230 141 G CA 0.322 45.552 45.100 0.217 0.000 0.883 141 G HN 0.508 nan 8.290 nan 0.000 0.573 142 P HA 0.444 nan 4.420 nan 0.000 0.289 142 P C -1.199 176.115 177.300 0.023 0.000 1.293 142 P CA -0.795 62.352 63.100 0.078 0.000 0.897 142 P CB 2.200 33.939 31.700 0.065 0.000 1.166 143 L N 2.264 123.457 121.223 -0.049 0.000 2.295 143 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 143 L C -0.174 176.638 176.870 -0.098 0.000 1.018 143 L CA -0.585 54.168 54.840 -0.145 0.000 0.841 143 L CB 0.770 42.594 42.059 -0.391 0.000 1.218 143 L HN 0.204 nan 8.230 nan 0.000 0.424 144 L N 3.015 124.240 121.223 0.004 0.000 2.399 144 L HA 0.461 4.801 4.340 -0.000 0.000 0.266 144 L C 0.472 177.417 176.870 0.125 0.000 1.114 144 L CA -0.309 54.575 54.840 0.073 0.000 0.804 144 L CB 1.084 43.208 42.059 0.108 0.000 1.146 144 L HN 0.718 nan 8.230 nan 0.000 0.451 145 C N 0.990 120.357 119.300 0.111 0.000 2.352 145 C HA 0.543 5.003 4.460 -0.000 0.000 0.387 145 C C -1.172 173.928 174.990 0.184 0.000 1.294 145 C CA -1.420 57.666 59.018 0.115 0.000 2.137 145 C CB 0.612 28.372 27.740 0.033 0.000 2.146 145 C HN 0.756 nan 8.230 nan 0.000 0.559 146 P HA -0.008 nan 4.420 nan 0.000 0.222 146 P C 0.963 178.252 177.300 -0.019 0.000 1.142 146 P CA 2.349 65.522 63.100 0.121 0.000 0.788 146 P CB -0.091 31.668 31.700 0.098 0.000 0.767 147 A N -1.435 121.351 122.820 -0.056 0.000 2.423 147 A HA 0.519 4.839 4.320 -0.000 0.000 0.246 147 A C 1.608 179.191 177.584 -0.002 0.000 1.278 147 A CA 0.454 52.417 52.037 -0.123 0.000 0.903 147 A CB -0.972 17.813 19.000 -0.359 0.000 0.997 147 A HN 0.209 nan 8.150 nan 0.000 0.510 148 G N -0.637 108.191 108.800 0.045 0.000 2.168 148 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 148 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 148 G C 0.113 175.143 174.900 0.216 0.000 0.977 148 G CA 0.660 45.822 45.100 0.103 0.000 0.659 148 G HN 0.784 nan 8.290 nan 0.000 0.533 149 H N 0.210 119.287 119.070 0.013 0.000 2.505 149 H HA 0.530 5.086 4.556 -0.000 0.000 0.351 149 H C 0.853 176.184 175.328 0.005 0.000 1.151 149 H CA -0.487 55.568 56.048 0.012 0.000 1.339 149 H CB 1.294 31.062 29.762 0.011 0.000 1.483 149 H HN 0.425 nan 8.280 nan 0.000 0.558 150 A N 2.514 125.397 122.820 0.104 0.000 2.444 150 A HA 0.140 4.460 4.320 -0.000 0.000 0.273 150 A C 0.945 178.538 177.584 0.015 0.000 1.136 150 A CA -0.329 51.731 52.037 0.039 0.000 0.799 150 A CB 0.043 19.052 19.000 0.016 0.000 1.081 150 A HN 0.566 nan 8.150 nan 0.000 0.509 151 V N 2.780 122.670 119.914 -0.041 0.000 2.795 151 V HA 0.383 4.503 4.120 -0.000 0.000 0.243 151 V C 1.374 177.407 176.094 -0.102 0.000 1.069 151 V CA 1.585 63.834 62.300 -0.085 0.000 1.089 151 V CB -0.234 31.477 31.823 -0.187 0.000 0.756 151 V HN 1.206 nan 8.190 nan 0.000 0.471 152 G N -0.854 107.854 108.800 -0.152 0.000 2.488 152 G HA2 0.512 4.472 3.960 -0.000 0.000 0.301 152 G HA3 0.512 4.472 3.960 -0.000 0.000 0.301 152 G C -2.453 172.450 174.900 0.005 0.000 1.339 152 G CA -0.576 44.505 45.100 -0.032 0.000 0.803 152 G HN -0.085 nan 8.290 nan 0.000 0.482 153 L N 0.695 121.993 121.223 0.125 0.000 2.313 153 L HA 0.596 4.936 4.340 -0.000 0.000 0.283 153 L C -0.306 176.740 176.870 0.293 0.000 1.013 153 L CA -0.904 54.033 54.840 0.162 0.000 0.816 153 L CB 1.302 43.427 42.059 0.109 0.000 1.236 153 L HN 0.497 nan 8.230 nan 0.000 0.419 154 F N 4.197 124.219 119.950 0.120 0.000 2.571 154 F HA 0.088 4.615 4.527 -0.000 0.000 0.390 154 F C 1.284 177.187 175.800 0.171 0.000 1.043 154 F CA 0.561 58.653 58.000 0.153 0.000 1.164 154 F CB 0.236 39.304 39.000 0.113 0.000 1.049 154 F HN 0.640 nan 8.300 nan 0.000 0.552 155 R N 3.806 124.345 120.500 0.066 0.000 2.074 155 R HA 0.516 4.856 4.340 -0.000 0.000 0.218 155 R C -0.476 175.680 176.300 -0.240 0.000 1.137 155 R CA 0.879 56.948 56.100 -0.051 0.000 0.998 155 R CB 0.150 30.488 30.300 0.064 0.000 0.895 155 R HN 0.691 nan 8.270 nan 0.000 0.442 156 A N -0.265 122.400 122.820 -0.259 0.000 2.594 156 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 156 A C -1.631 176.031 177.584 0.131 0.000 1.061 156 A CA -0.462 51.445 52.037 -0.217 0.000 0.689 156 A CB 1.321 20.241 19.000 -0.134 0.000 1.280 156 A HN 0.306 nan 8.150 nan 0.000 0.406 157 A N 0.636 123.587 122.820 0.219 0.000 2.331 157 A HA 0.603 4.923 4.320 -0.000 0.000 0.283 157 A C -0.289 177.397 177.584 0.168 0.000 1.142 157 A CA -0.284 51.961 52.037 0.347 0.000 0.812 157 A CB 0.283 19.500 19.000 0.363 0.000 1.074 157 A HN 1.459 nan 8.150 nan 0.000 0.497 158 V N 3.097 123.100 119.914 0.148 0.000 2.318 158 V HA 0.343 4.463 4.120 -0.000 0.000 0.271 158 V C 0.188 176.327 176.094 0.075 0.000 1.030 158 V CA -0.485 61.866 62.300 0.085 0.000 0.844 158 V CB -0.300 31.564 31.823 0.070 0.000 1.015 158 V HN 1.089 nan 8.190 nan 0.000 0.460 159 C N 2.060 121.396 119.300 0.061 0.000 2.667 159 C HA 0.913 5.373 4.460 -0.000 0.000 0.323 159 C C 0.156 175.168 174.990 0.036 0.000 1.214 159 C CA -0.564 58.486 59.018 0.054 0.000 1.721 159 C CB 1.411 29.190 27.740 0.064 0.000 2.275 159 C HN 0.650 nan 8.230 nan 0.000 0.491 160 T N 2.974 117.547 114.554 0.031 0.000 2.815 160 T HA 0.561 4.911 4.350 -0.000 0.000 0.289 160 T C -0.031 174.682 174.700 0.021 0.000 1.000 160 T CA -0.360 61.753 62.100 0.022 0.000 0.958 160 T CB 0.625 69.504 68.868 0.017 0.000 0.944 160 T HN 0.822 nan 8.240 nan 0.000 0.442 161 R N 1.848 122.359 120.500 0.019 0.000 3.525 161 R HA -0.209 4.131 4.340 -0.000 0.000 0.276 161 R C 1.112 177.425 176.300 0.022 0.000 1.116 161 R CA 0.906 57.017 56.100 0.017 0.000 0.745 161 R CB -2.415 27.893 30.300 0.013 0.000 1.185 161 R HN 1.456 nan 8.270 nan 0.000 0.454 162 G N -1.745 107.073 108.800 0.029 0.000 2.159 162 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 162 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 162 G C -0.014 174.912 174.900 0.043 0.000 0.977 162 G CA 0.240 45.362 45.100 0.037 0.000 0.652 162 G HN 0.717 nan 8.290 nan 0.000 0.531 163 V N 0.531 120.469 119.914 0.039 0.000 2.378 163 V HA 0.825 4.945 4.120 -0.000 0.000 0.288 163 V C 0.483 176.607 176.094 0.050 0.000 1.016 163 V CA 0.004 62.328 62.300 0.039 0.000 0.840 163 V CB 1.114 32.950 31.823 0.022 0.000 0.994 163 V HN 1.548 nan 8.190 nan 0.000 0.431 164 A N 6.333 129.194 122.820 0.069 0.000 2.454 164 A HA 0.492 4.812 4.320 -0.000 0.000 0.260 164 A C 0.768 178.386 177.584 0.058 0.000 1.106 164 A CA -0.064 52.022 52.037 0.082 0.000 0.780 164 A CB 0.235 19.307 19.000 0.119 0.000 1.044 164 A HN 0.948 nan 8.150 nan 0.000 0.498 165 K N 1.242 121.673 120.400 0.051 0.000 2.412 165 K HA 0.435 4.755 4.320 -0.000 0.000 0.202 165 K C 0.314 176.936 176.600 0.038 0.000 1.102 165 K CA 0.808 57.116 56.287 0.034 0.000 1.027 165 K CB 0.901 33.417 32.500 0.025 0.000 0.931 165 K HN 0.773 nan 8.250 nan 0.000 0.557 166 A N 1.078 123.933 122.820 0.058 0.000 2.588 166 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 166 A C -1.358 176.296 177.584 0.117 0.000 1.136 166 A CA -0.642 51.436 52.037 0.069 0.000 0.681 166 A CB 1.542 20.579 19.000 0.061 0.000 1.282 166 A HN -0.029 nan 8.150 nan 0.000 0.421 167 V N -1.926 118.081 119.914 0.155 0.000 3.049 167 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 167 V C -1.594 174.675 176.094 0.291 0.000 1.148 167 V CA -0.791 61.678 62.300 0.282 0.000 0.990 167 V CB 1.954 33.931 31.823 0.257 0.000 1.039 167 V HN 0.763 nan 8.190 nan 0.000 0.430 168 D N 1.910 122.504 120.400 0.322 0.000 2.181 168 D HA 0.824 5.464 4.640 -0.000 0.000 0.248 168 D C -0.814 175.690 176.300 0.341 0.000 1.020 168 D CA 0.165 54.270 54.000 0.176 0.000 0.891 168 D CB 1.772 42.617 40.800 0.074 0.000 1.187 168 D HN 0.763 nan 8.370 nan 0.000 0.443 169 F N -0.333 119.686 119.950 0.116 0.000 2.668 169 F HA 0.566 5.093 4.527 -0.000 0.000 0.309 169 F C -1.423 174.402 175.800 0.042 0.000 1.117 169 F CA -1.194 56.874 58.000 0.114 0.000 0.951 169 F CB 0.686 39.767 39.000 0.135 0.000 1.323 169 F HN 0.104 nan 8.300 nan 0.000 0.451 170 I N 3.275 124.033 120.570 0.313 0.000 2.291 170 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 170 I C -2.411 173.840 176.117 0.223 0.000 1.050 170 I CA -1.973 59.405 61.300 0.131 0.000 1.245 170 I CB 1.018 39.041 38.000 0.039 0.000 1.405 170 I HN 0.305 nan 8.210 nan 0.000 0.478 171 P HA -0.065 nan 4.420 nan 0.000 0.266 171 P C 1.242 178.556 177.300 0.024 0.000 1.195 171 P CA -0.153 63.075 63.100 0.214 0.000 0.768 171 P CB 0.634 32.403 31.700 0.116 0.000 0.838 172 V N 0.863 120.774 119.914 -0.005 0.000 2.546 172 V HA -0.280 3.840 4.120 -0.000 0.000 0.254 172 V C 1.667 177.682 176.094 -0.131 0.000 1.076 172 V CA 1.800 64.035 62.300 -0.109 0.000 1.087 172 V CB -1.452 30.329 31.823 -0.071 0.000 0.674 172 V HN 0.340 nan 8.190 nan 0.000 0.470 173 E N 1.683 121.841 120.200 -0.070 0.000 2.070 173 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 173 E C 2.063 178.592 176.600 -0.117 0.000 1.004 173 E CA 1.948 58.305 56.400 -0.071 0.000 0.805 173 E CB -0.710 28.968 29.700 -0.037 0.000 0.744 173 E HN 0.710 nan 8.360 nan 0.000 0.451 174 N N -0.155 118.466 118.700 -0.131 0.000 2.094 174 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 174 N C 1.494 176.840 175.510 -0.273 0.000 1.023 174 N CA 0.927 53.878 53.050 -0.164 0.000 0.857 174 N CB -0.339 38.058 38.487 -0.150 0.000 1.013 174 N HN 0.064 nan 8.380 nan 0.000 0.426 175 L N 1.269 122.235 121.223 -0.428 0.000 1.994 175 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 175 L C 2.014 178.627 176.870 -0.429 0.000 1.071 175 L CA 1.521 55.894 54.840 -0.779 0.000 0.745 175 L CB -0.874 40.499 42.059 -1.144 0.000 0.892 175 L HN 0.241 nan 8.230 nan 0.000 0.431 176 E N -1.215 118.837 120.200 -0.247 0.000 2.160 176 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 176 E C 1.993 178.540 176.600 -0.088 0.000 0.991 176 E CA 1.636 57.970 56.400 -0.110 0.000 0.810 176 E CB -0.242 29.416 29.700 -0.070 0.000 0.742 176 E HN 0.477 nan 8.360 nan 0.000 0.466 177 T N 0.152 114.639 114.554 -0.112 0.000 2.809 177 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 177 T C 2.004 176.660 174.700 -0.074 0.000 1.039 177 T CA 1.404 63.460 62.100 -0.074 0.000 1.141 177 T CB -0.286 68.539 68.868 -0.072 0.000 0.869 177 T HN 0.141 nan 8.240 nan 0.000 0.437 178 T N 2.429 116.904 114.554 -0.131 0.000 2.897 178 T HA 0.081 4.431 4.350 -0.000 0.000 0.271 178 T C 1.015 175.590 174.700 -0.208 0.000 1.084 178 T CA 0.815 62.843 62.100 -0.120 0.000 1.123 178 T CB -0.297 68.489 68.868 -0.138 0.000 0.865 178 T HN 0.314 nan 8.240 nan 0.000 0.496 179 M N 0.000 119.462 119.600 -0.231 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.204 55.300 -0.161 0.000 0.988 179 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411