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 3jrm_1_L DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.745 174.700 0.075 0.000 1.109 1 T CA 0.000 62.139 62.100 0.064 0.000 1.349 1 T CB 0.000 68.905 68.868 0.062 0.000 0.612 2 T N 2.421 117.013 114.554 0.062 0.000 2.881 2 T HA 0.723 5.073 4.350 -0.000 0.000 0.291 2 T C -0.232 174.493 174.700 0.042 0.000 0.990 2 T CA -0.776 61.362 62.100 0.064 0.000 0.976 2 T CB 1.507 70.413 68.868 0.065 0.000 0.970 2 T HN 0.861 nan 8.240 nan 0.000 0.438 3 T N -0.130 114.449 114.554 0.043 0.000 2.908 3 T HA 0.857 5.207 4.350 -0.000 0.000 0.290 3 T C -0.873 173.832 174.700 0.008 0.000 1.034 3 T CA -0.861 61.257 62.100 0.030 0.000 1.010 3 T CB 1.937 70.834 68.868 0.049 0.000 1.068 3 T HN 0.521 nan 8.240 nan 0.000 0.481 4 V N 0.748 120.658 119.914 -0.007 0.000 2.971 4 V HA 0.909 5.029 4.120 -0.000 0.000 0.309 4 V C -0.440 175.648 176.094 -0.011 0.000 1.130 4 V CA -0.034 62.242 62.300 -0.039 0.000 0.964 4 V CB 1.950 33.724 31.823 -0.083 0.000 1.029 4 V HN 1.488 nan 8.190 nan 0.000 0.427 5 G N 5.781 114.578 108.800 -0.005 0.000 2.707 5 G HA2 0.715 4.675 3.960 -0.000 0.000 0.299 5 G HA3 0.715 4.675 3.960 -0.000 0.000 0.299 5 G C -1.182 173.735 174.900 0.028 0.000 1.442 5 G CA -0.423 44.692 45.100 0.025 0.000 1.009 5 G HN 1.341 nan 8.290 nan 0.000 0.515 6 I N -0.249 120.346 120.570 0.041 0.000 2.892 6 I HA 0.917 5.087 4.170 -0.000 0.000 0.306 6 I C -0.146 176.032 176.117 0.101 0.000 1.078 6 I CA -0.992 60.356 61.300 0.080 0.000 1.032 6 I CB 2.819 40.887 38.000 0.114 0.000 1.229 6 I HN 0.486 nan 8.210 nan 0.000 0.435 7 T N 2.655 117.293 114.554 0.139 0.000 2.856 7 T HA 0.774 5.124 4.350 -0.000 0.000 0.283 7 T C -0.500 174.301 174.700 0.169 0.000 1.008 7 T CA -0.642 61.524 62.100 0.110 0.000 0.997 7 T CB 1.751 70.648 68.868 0.048 0.000 0.992 7 T HN 0.661 nan 8.240 nan 0.000 0.454 8 L N 1.147 122.421 121.223 0.085 0.000 2.171 8 L HA 0.562 4.902 4.340 -0.000 0.000 0.253 8 L C 1.745 178.623 176.870 0.012 0.000 1.054 8 L CA -1.389 53.480 54.840 0.049 0.000 0.927 8 L CB 1.151 43.221 42.059 0.017 0.000 1.513 8 L HN 0.621 nan 8.230 nan 0.000 0.471 9 K N 0.010 120.406 120.400 -0.007 0.000 2.032 9 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 9 K C -0.132 176.452 176.600 -0.025 0.000 1.048 9 K CA 1.474 57.751 56.287 -0.017 0.000 0.927 9 K CB 0.072 32.560 32.500 -0.021 0.000 0.712 9 K HN 0.476 nan 8.250 nan 0.000 0.441 10 D N -1.062 119.326 120.400 -0.020 0.000 2.740 10 D HA 0.264 4.904 4.640 -0.000 0.000 0.301 10 D C -0.971 175.322 176.300 -0.012 0.000 1.408 10 D CA 0.086 54.072 54.000 -0.023 0.000 0.808 10 D CB 1.214 42.002 40.800 -0.020 0.000 1.128 10 D HN 0.118 nan 8.370 nan 0.000 0.465 11 A N -0.210 122.607 122.820 -0.005 0.000 2.609 11 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 11 A C -1.310 176.286 177.584 0.020 0.000 1.096 11 A CA -0.560 51.483 52.037 0.010 0.000 0.684 11 A CB 1.822 20.825 19.000 0.005 0.000 1.282 11 A HN -0.071 nan 8.150 nan 0.000 0.412 12 V N 1.163 121.095 119.914 0.030 0.000 2.638 12 V HA 0.528 4.647 4.120 -0.000 0.000 0.306 12 V C -0.904 175.200 176.094 0.016 0.000 1.052 12 V CA -0.170 62.154 62.300 0.040 0.000 0.885 12 V CB 1.552 33.417 31.823 0.070 0.000 0.999 12 V HN 0.699 nan 8.190 nan 0.000 0.424 13 I N 5.239 125.819 120.570 0.017 0.000 2.433 13 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 13 I C -0.268 175.847 176.117 -0.003 0.000 1.001 13 I CA -0.220 61.073 61.300 -0.011 0.000 1.119 13 I CB 1.789 39.784 38.000 -0.009 0.000 1.289 13 I HN 0.420 nan 8.210 nan 0.000 0.438 14 M N 5.388 124.974 119.600 -0.024 0.000 2.393 14 M HA 0.816 5.296 4.480 -0.000 0.000 0.299 14 M C -0.879 175.410 176.300 -0.019 0.000 1.103 14 M CA -0.526 54.775 55.300 0.001 0.000 0.910 14 M CB 2.476 35.100 32.600 0.040 0.000 1.659 14 M HN 0.678 nan 8.290 nan 0.000 0.445 15 A N 1.419 124.232 122.820 -0.011 0.000 2.587 15 A HA 0.984 5.304 4.320 -0.000 0.000 0.293 15 A C -0.653 176.925 177.584 -0.009 0.000 1.087 15 A CA -0.567 51.458 52.037 -0.020 0.000 0.692 15 A CB 1.971 20.953 19.000 -0.029 0.000 1.291 15 A HN 0.830 nan 8.150 nan 0.000 0.407 16 T N -1.520 113.026 114.554 -0.015 0.000 2.787 16 T HA 0.768 5.118 4.350 -0.000 0.000 0.297 16 T C -0.551 174.142 174.700 -0.012 0.000 1.221 16 T CA -0.286 61.811 62.100 -0.006 0.000 1.006 16 T CB 1.544 70.408 68.868 -0.006 0.000 1.328 16 T HN 1.037 nan 8.240 nan 0.000 0.509 17 E N 0.220 120.419 120.200 -0.002 0.000 2.469 17 E HA 0.647 4.996 4.350 -0.000 0.000 0.246 17 E C 0.178 176.777 176.600 -0.003 0.000 0.969 17 E CA -1.119 55.279 56.400 -0.004 0.000 0.881 17 E CB 0.856 30.558 29.700 0.003 0.000 1.320 17 E HN 0.558 nan 8.360 nan 0.000 0.421 18 R N -0.530 119.971 120.500 0.001 0.000 2.572 18 R HA 0.257 4.597 4.340 -0.000 0.000 0.370 18 R C -0.039 176.275 176.300 0.023 0.000 1.005 18 R CA -0.354 55.747 56.100 0.002 0.000 1.146 18 R CB 0.541 30.836 30.300 -0.008 0.000 1.390 18 R HN 0.421 nan 8.270 nan 0.000 0.553 19 R N 1.381 121.899 120.500 0.030 0.000 2.390 19 R HA 0.281 4.621 4.340 -0.000 0.000 0.291 19 R C -0.797 175.534 176.300 0.051 0.000 1.070 19 R CA -0.056 56.069 56.100 0.042 0.000 1.014 19 R CB 0.964 31.285 30.300 0.035 0.000 1.007 19 R HN -0.205 nan 8.270 nan 0.000 0.466 20 V N 4.292 124.247 119.914 0.067 0.000 2.407 20 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 20 V C -0.308 175.805 176.094 0.031 0.000 1.018 20 V CA -0.740 61.603 62.300 0.072 0.000 0.842 20 V CB 1.597 33.501 31.823 0.136 0.000 0.996 20 V HN 1.006 nan 8.190 nan 0.000 0.426 21 T N 2.137 116.703 114.554 0.020 0.000 2.885 21 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 21 T C -0.373 174.318 174.700 -0.015 0.000 1.019 21 T CA -0.664 61.435 62.100 -0.002 0.000 1.010 21 T CB 2.083 70.975 68.868 0.039 0.000 1.022 21 T HN 0.547 nan 8.240 nan 0.000 0.466 22 M N 2.964 122.536 119.600 -0.047 0.000 2.131 22 M HA 0.348 4.828 4.480 -0.000 0.000 0.345 22 M C -0.129 176.212 176.300 0.069 0.000 1.060 22 M CA 0.174 55.467 55.300 -0.012 0.000 1.011 22 M CB -0.520 32.034 32.600 -0.075 0.000 1.328 22 M HN 1.113 nan 8.290 nan 0.000 0.396 23 E N 2.206 122.444 120.200 0.064 0.000 2.973 23 E HA -0.348 4.002 4.350 -0.000 0.000 0.318 23 E C 0.256 176.910 176.600 0.092 0.000 1.406 23 E CA 2.564 59.010 56.400 0.077 0.000 1.522 23 E CB -0.661 29.090 29.700 0.086 0.000 1.856 23 E HN 0.985 nan 8.360 nan 0.000 0.541 24 N N 0.139 118.902 118.700 0.105 0.000 2.467 24 N HA 0.003 4.743 4.740 -0.000 0.000 0.184 24 N C 0.312 175.920 175.510 0.163 0.000 1.106 24 N CA 0.327 53.437 53.050 0.100 0.000 0.892 24 N CB 0.068 38.593 38.487 0.063 0.000 0.969 24 N HN 0.128 nan 8.380 nan 0.000 0.454 25 F N 2.490 122.438 119.950 -0.004 0.000 2.404 25 F HA 0.382 4.909 4.527 -0.000 0.000 0.359 25 F C -0.252 175.533 175.800 -0.024 0.000 1.134 25 F CA -2.404 55.586 58.000 -0.017 0.000 1.160 25 F CB -0.087 38.901 39.000 -0.020 0.000 1.186 25 F HN -0.065 nan 8.300 nan 0.000 0.526 26 I N 8.474 129.260 120.570 0.361 0.000 2.372 26 I HA -0.038 4.132 4.170 -0.000 0.000 0.298 26 I C 1.479 177.576 176.117 -0.034 0.000 1.137 26 I CA 0.240 61.609 61.300 0.115 0.000 1.314 26 I CB 0.373 38.434 38.000 0.102 0.000 1.444 26 I HN 0.669 nan 8.210 nan 0.000 0.541 27 M N 4.244 123.635 119.600 -0.349 0.000 2.334 27 M HA 0.033 4.513 4.480 -0.000 0.000 0.266 27 M C 0.183 176.037 176.300 -0.743 0.000 1.082 27 M CA 1.156 56.040 55.300 -0.694 0.000 1.141 27 M CB 0.142 32.207 32.600 -0.892 0.000 1.380 27 M HN 0.513 nan 8.290 nan 0.000 0.440 28 H N -0.184 118.841 119.070 -0.075 0.000 2.782 28 H HA 0.268 4.824 4.556 -0.000 0.000 0.347 28 H C -0.279 175.041 175.328 -0.014 0.000 1.038 28 H CA -0.347 55.679 56.048 -0.036 0.000 1.255 28 H CB 1.201 30.940 29.762 -0.038 0.000 1.623 28 H HN 0.057 nan 8.280 nan 0.000 0.525 29 K N 0.987 121.448 120.400 0.101 0.000 2.379 29 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 29 K C 0.076 176.706 176.600 0.050 0.000 1.031 29 K CA 0.341 56.664 56.287 0.061 0.000 1.037 29 K CB 0.612 33.137 32.500 0.042 0.000 0.824 29 K HN 0.299 nan 8.250 nan 0.000 0.516 30 N N 1.295 120.029 118.700 0.057 0.000 2.703 30 N HA 0.113 4.853 4.740 -0.000 0.000 0.283 30 N C -0.523 174.987 175.510 -0.001 0.000 1.851 30 N CA -0.119 52.942 53.050 0.019 0.000 0.826 30 N CB 1.524 40.016 38.487 0.009 0.000 1.239 30 N HN 0.100 nan 8.380 nan 0.000 0.495 31 G N 0.229 109.031 108.800 0.003 0.000 2.562 31 G HA2 0.271 4.231 3.960 -0.000 0.000 0.275 31 G HA3 0.271 4.231 3.960 -0.000 0.000 0.275 31 G C -0.236 174.640 174.900 -0.040 0.000 1.196 31 G CA -0.252 44.833 45.100 -0.025 0.000 0.908 31 G HN 0.117 nan 8.290 nan 0.000 0.524 32 K N -0.152 120.219 120.400 -0.049 0.000 2.244 32 K HA 0.370 4.690 4.320 -0.000 0.000 0.260 32 K C 0.027 176.535 176.600 -0.154 0.000 0.951 32 K CA -0.578 55.606 56.287 -0.171 0.000 0.826 32 K CB 1.051 33.385 32.500 -0.277 0.000 1.108 32 K HN 0.449 nan 8.250 nan 0.000 0.433 33 K N 2.983 123.259 120.400 -0.208 0.000 2.477 33 K HA 0.137 4.457 4.320 -0.000 0.000 0.208 33 K C -0.524 176.042 176.600 -0.057 0.000 1.117 33 K CA -0.317 55.960 56.287 -0.016 0.000 1.039 33 K CB 0.632 33.151 32.500 0.033 0.000 0.937 33 K HN 0.253 nan 8.250 nan 0.000 0.570 34 L N 0.845 121.853 121.223 -0.359 0.000 2.356 34 L HA 0.548 4.888 4.340 -0.000 0.000 0.277 34 L C -1.645 174.961 176.870 -0.440 0.000 0.996 34 L CA -0.520 54.214 54.840 -0.177 0.000 0.822 34 L CB 0.846 42.862 42.059 -0.072 0.000 1.256 34 L HN -0.117 nan 8.230 nan 0.000 0.413 35 F N 2.527 122.518 119.950 0.068 0.000 2.578 35 F HA 0.458 4.985 4.527 -0.000 0.000 0.311 35 F C -0.120 175.600 175.800 -0.132 0.000 1.094 35 F CA -0.574 57.417 58.000 -0.016 0.000 0.923 35 F CB 1.938 40.911 39.000 -0.046 0.000 1.230 35 F HN 0.459 nan 8.300 nan 0.000 0.450 36 Q N 3.593 123.243 119.800 -0.250 0.000 2.286 36 Q HA 0.400 4.740 4.340 -0.000 0.000 0.257 36 Q C 0.315 176.163 176.000 -0.254 0.000 0.941 36 Q CA -0.049 55.330 55.803 -0.706 0.000 0.912 36 Q CB 0.890 28.936 28.738 -1.152 0.000 1.192 36 Q HN 0.868 nan 8.270 nan 0.000 0.410 37 I N -0.605 119.857 120.570 -0.180 0.000 4.240 37 I HA 0.539 4.709 4.170 -0.000 0.000 0.331 37 I C -0.313 175.753 176.117 -0.084 0.000 1.381 37 I CA -0.329 60.914 61.300 -0.095 0.000 1.136 37 I CB 0.794 38.762 38.000 -0.052 0.000 1.137 37 I HN 0.385 nan 8.210 nan 0.000 0.411 38 D N -0.146 120.192 120.400 -0.103 0.000 2.779 38 D HA 0.239 4.879 4.640 -0.000 0.000 0.331 38 D C 0.672 176.902 176.300 -0.116 0.000 1.331 38 D CA 0.065 54.024 54.000 -0.069 0.000 0.866 38 D CB 1.638 42.434 40.800 -0.007 0.000 1.409 38 D HN -0.120 nan 8.370 nan 0.000 0.486 39 T N -0.300 114.170 114.554 -0.141 0.000 2.684 39 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 39 T C 0.853 175.243 174.700 -0.517 0.000 1.036 39 T CA 1.544 63.417 62.100 -0.378 0.000 1.148 39 T CB -0.275 68.290 68.868 -0.506 0.000 0.863 39 T HN 0.382 nan 8.240 nan 0.000 0.436 40 Y N 1.200 121.554 120.300 0.089 0.000 2.713 40 Y HA 0.422 4.972 4.550 -0.000 0.000 0.269 40 Y C 0.171 176.158 175.900 0.145 0.000 1.106 40 Y CA -0.753 57.423 58.100 0.128 0.000 1.174 40 Y CB 0.152 38.672 38.460 0.101 0.000 1.186 40 Y HN -0.014 nan 8.280 nan 0.000 0.555 41 T N -0.028 114.643 114.554 0.195 0.000 2.881 41 T HA 0.717 5.067 4.350 -0.000 0.000 0.290 41 T C 0.145 174.935 174.700 0.150 0.000 1.000 41 T CA -0.826 61.378 62.100 0.173 0.000 0.978 41 T CB 1.863 70.789 68.868 0.096 0.000 0.997 41 T HN 0.383 nan 8.240 nan 0.000 0.443 42 G N 1.545 110.488 108.800 0.237 0.000 2.533 42 G HA2 0.756 4.716 3.960 -0.000 0.000 0.304 42 G HA3 0.756 4.716 3.960 -0.000 0.000 0.304 42 G C -1.461 173.554 174.900 0.192 0.000 1.263 42 G CA -0.731 44.531 45.100 0.270 0.000 0.964 42 G HN 0.691 nan 8.290 nan 0.000 0.479 43 M N 1.601 121.317 119.600 0.193 0.000 2.386 43 M HA 0.512 4.992 4.480 -0.000 0.000 0.293 43 M C -0.315 176.116 176.300 0.218 0.000 1.120 43 M CA -0.638 54.760 55.300 0.164 0.000 0.909 43 M CB 2.420 35.080 32.600 0.101 0.000 1.661 43 M HN 0.708 nan 8.290 nan 0.000 0.452 44 T N 2.786 117.440 114.554 0.166 0.000 2.888 44 T HA 0.799 5.149 4.350 -0.000 0.000 0.284 44 T C -0.464 174.321 174.700 0.142 0.000 1.017 44 T CA -0.809 61.389 62.100 0.163 0.000 1.022 44 T CB 1.223 70.155 68.868 0.108 0.000 1.013 44 T HN 0.669 nan 8.240 nan 0.000 0.465 45 I N -0.216 120.449 120.570 0.158 0.000 2.509 45 I HA 0.929 5.099 4.170 -0.000 0.000 0.293 45 I C -0.548 175.625 176.117 0.093 0.000 1.020 45 I CA -1.439 59.929 61.300 0.114 0.000 1.088 45 I CB 1.756 39.830 38.000 0.123 0.000 1.267 45 I HN 0.974 nan 8.210 nan 0.000 0.430 46 A N 3.722 126.584 122.820 0.071 0.000 2.539 46 A HA 1.027 5.347 4.320 -0.000 0.000 0.296 46 A C 0.039 177.655 177.584 0.055 0.000 1.073 46 A CA -0.140 51.936 52.037 0.065 0.000 0.700 46 A CB 1.163 20.203 19.000 0.066 0.000 1.296 46 A HN 2.046 nan 8.150 nan 0.000 0.405 47 G N -0.822 108.010 108.800 0.052 0.000 2.416 47 G HA2 0.303 4.263 3.960 -0.000 0.000 0.203 47 G HA3 0.303 4.263 3.960 -0.000 0.000 0.203 47 G C -0.609 174.317 174.900 0.042 0.000 1.227 47 G CA -0.208 44.920 45.100 0.047 0.000 1.041 47 G HN 1.985 nan 8.290 nan 0.000 0.546 48 L N 0.984 122.231 121.223 0.040 0.000 2.477 48 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 48 L C 1.885 178.772 176.870 0.029 0.000 1.157 48 L CA 0.627 55.487 54.840 0.033 0.000 0.889 48 L CB 1.183 43.261 42.059 0.032 0.000 1.158 48 L HN 0.708 nan 8.230 nan 0.000 0.473 49 V N 5.400 125.328 119.914 0.024 0.000 2.287 49 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 49 V C 2.175 178.267 176.094 -0.002 0.000 1.053 49 V CA 2.234 64.544 62.300 0.018 0.000 1.027 49 V CB -1.391 30.443 31.823 0.019 0.000 0.646 49 V HN 1.071 nan 8.190 nan 0.000 0.447 50 G N -0.188 108.611 108.800 -0.003 0.000 2.514 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 50 G C 1.253 176.143 174.900 -0.016 0.000 1.198 50 G CA 1.261 46.352 45.100 -0.015 0.000 0.780 50 G HN 0.503 nan 8.290 nan 0.000 0.565 51 D N 0.950 121.365 120.400 0.026 0.000 2.104 51 D HA -0.069 4.571 4.640 -0.000 0.000 0.194 51 D C 2.848 179.150 176.300 0.003 0.000 0.994 51 D CA 1.381 55.440 54.000 0.099 0.000 0.830 51 D CB -0.637 40.268 40.800 0.175 0.000 0.959 51 D HN 0.308 nan 8.370 nan 0.000 0.452 52 A N 0.825 123.629 122.820 -0.026 0.000 1.883 52 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 52 A C 2.144 179.618 177.584 -0.184 0.000 1.186 52 A CA 1.780 53.766 52.037 -0.086 0.000 0.624 52 A CB -0.728 18.257 19.000 -0.025 0.000 0.822 52 A HN 0.256 nan 8.150 nan 0.000 0.444 53 Q N -0.619 119.085 119.800 -0.160 0.000 2.084 53 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 53 Q C 2.187 178.016 176.000 -0.285 0.000 0.978 53 Q CA 1.550 57.217 55.803 -0.226 0.000 0.844 53 Q CB -0.398 28.261 28.738 -0.132 0.000 0.898 53 Q HN 0.492 nan 8.270 nan 0.000 0.426 54 V N 1.400 121.149 119.914 -0.275 0.000 2.287 54 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 54 V C 2.238 177.933 176.094 -0.664 0.000 1.053 54 V CA 1.674 63.705 62.300 -0.449 0.000 1.027 54 V CB -0.542 31.043 31.823 -0.397 0.000 0.646 54 V HN 0.375 nan 8.190 nan 0.000 0.447 55 L N -0.598 120.304 121.223 -0.535 0.000 2.083 55 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 55 L C 2.460 179.133 176.870 -0.329 0.000 1.083 55 L CA 1.095 55.647 54.840 -0.479 0.000 0.752 55 L CB -0.571 41.223 42.059 -0.441 0.000 0.899 55 L HN 0.228 nan 8.230 nan 0.000 0.433 56 V N -0.130 119.561 119.914 -0.371 0.000 2.295 56 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 56 V C 2.621 178.544 176.094 -0.285 0.000 1.049 56 V CA 1.786 63.838 62.300 -0.413 0.000 1.024 56 V CB -0.602 30.737 31.823 -0.807 0.000 0.648 56 V HN 0.437 nan 8.190 nan 0.000 0.447 57 R N -1.200 119.144 120.500 -0.261 0.000 2.073 57 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 57 R C 2.354 178.678 176.300 0.040 0.000 1.134 57 R CA 1.970 57.999 56.100 -0.119 0.000 0.952 57 R CB -0.559 29.677 30.300 -0.107 0.000 0.850 57 R HN 0.578 nan 8.270 nan 0.000 0.433 58 Y N 0.098 120.324 120.300 -0.124 0.000 2.128 58 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 58 Y C 2.666 178.504 175.900 -0.104 0.000 1.154 58 Y CA 0.306 58.344 58.100 -0.102 0.000 1.149 58 Y CB -0.105 38.285 38.460 -0.116 0.000 0.976 58 Y HN 0.022 nan 8.280 nan 0.000 0.505 59 M N 0.430 120.055 119.600 0.042 0.000 2.117 59 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 59 M C 1.896 178.177 176.300 -0.032 0.000 1.065 59 M CA 1.509 56.794 55.300 -0.025 0.000 1.114 59 M CB -1.015 31.544 32.600 -0.069 0.000 1.361 59 M HN 0.178 nan 8.290 nan 0.000 0.408 60 K N 0.114 120.489 120.400 -0.043 0.000 2.020 60 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 60 K C 2.116 178.707 176.600 -0.014 0.000 1.050 60 K CA 1.760 58.024 56.287 -0.038 0.000 0.929 60 K CB -0.331 32.139 32.500 -0.049 0.000 0.714 60 K HN 0.316 nan 8.250 nan 0.000 0.443 61 A N 1.451 124.273 122.820 0.003 0.000 1.877 61 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 61 A C 2.127 179.712 177.584 0.003 0.000 1.186 61 A CA 1.541 53.582 52.037 0.006 0.000 0.620 61 A CB -0.405 18.604 19.000 0.015 0.000 0.822 61 A HN 0.199 nan 8.150 nan 0.000 0.443 62 E N 0.056 120.254 120.200 -0.002 0.000 2.106 62 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 62 E C 1.992 178.610 176.600 0.030 0.000 0.984 62 E CA 0.847 57.247 56.400 -0.000 0.000 0.806 62 E CB -0.249 29.435 29.700 -0.026 0.000 0.750 62 E HN 0.654 nan 8.360 nan 0.000 0.458 63 L N 0.048 121.275 121.223 0.006 0.000 2.131 63 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 63 L C 2.564 179.472 176.870 0.064 0.000 1.087 63 L CA 0.852 55.703 54.840 0.018 0.000 0.767 63 L CB -0.365 41.676 42.059 -0.029 0.000 0.917 63 L HN 0.149 nan 8.230 nan 0.000 0.441 64 E N 0.718 120.938 120.200 0.033 0.000 2.051 64 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 64 E C 2.228 178.856 176.600 0.047 0.000 0.991 64 E CA 1.174 57.593 56.400 0.031 0.000 0.799 64 E CB 0.033 29.738 29.700 0.008 0.000 0.748 64 E HN 0.217 nan 8.360 nan 0.000 0.449 65 L N 0.393 121.644 121.223 0.047 0.000 1.989 65 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 65 L C 2.213 179.122 176.870 0.065 0.000 1.071 65 L CA 1.977 56.840 54.840 0.040 0.000 0.749 65 L CB -1.052 41.023 42.059 0.028 0.000 0.890 65 L HN 0.292 nan 8.230 nan 0.000 0.431 66 Y N 0.389 120.677 120.300 -0.021 0.000 2.114 66 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 66 Y C 2.957 178.853 175.900 -0.008 0.000 1.165 66 Y CA 2.480 60.570 58.100 -0.016 0.000 1.148 66 Y CB -0.220 38.229 38.460 -0.018 0.000 0.972 66 Y HN 0.237 nan 8.280 nan 0.000 0.504 67 R N 0.014 120.631 120.500 0.195 0.000 2.096 67 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 67 R C 2.114 178.429 176.300 0.025 0.000 1.127 67 R CA 1.773 57.947 56.100 0.124 0.000 0.968 67 R CB -0.404 29.964 30.300 0.112 0.000 0.861 67 R HN 0.460 nan 8.270 nan 0.000 0.440 68 L N 0.219 121.447 121.223 0.009 0.000 2.056 68 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 68 L C 2.541 179.381 176.870 -0.049 0.000 1.078 68 L CA 1.402 56.233 54.840 -0.014 0.000 0.749 68 L CB -0.409 41.644 42.059 -0.009 0.000 0.901 68 L HN 0.305 nan 8.230 nan 0.000 0.433 69 Q N -0.403 119.344 119.800 -0.087 0.000 2.123 69 Q HA -0.147 4.193 4.340 -0.000 0.000 0.199 69 Q C 2.188 178.087 176.000 -0.170 0.000 0.966 69 Q CA 1.218 56.943 55.803 -0.130 0.000 0.845 69 Q CB 0.105 28.742 28.738 -0.169 0.000 0.907 69 Q HN 0.263 nan 8.270 nan 0.000 0.439 70 R N -0.308 120.053 120.500 -0.230 0.000 2.237 70 R HA 0.170 4.509 4.340 -0.000 0.000 0.195 70 R C 0.170 176.417 176.300 -0.089 0.000 0.956 70 R CA 0.252 56.219 56.100 -0.222 0.000 1.029 70 R CB 0.403 30.469 30.300 -0.390 0.000 0.972 70 R HN 0.098 nan 8.270 nan 0.000 0.493 71 R N -1.305 119.167 120.500 -0.047 0.000 3.989 71 R HA -0.144 4.196 4.340 -0.000 0.000 0.377 71 R C -0.474 175.846 176.300 0.032 0.000 1.158 71 R CA 0.983 57.082 56.100 -0.001 0.000 1.035 71 R CB -2.743 27.554 30.300 -0.006 0.000 1.557 71 R HN 0.235 nan 8.270 nan 0.000 0.551 72 V N -2.907 117.040 119.914 0.054 0.000 3.040 72 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 72 V C -0.001 176.200 176.094 0.177 0.000 1.115 72 V CA -1.260 61.103 62.300 0.106 0.000 0.998 72 V CB 2.264 34.145 31.823 0.097 0.000 1.042 72 V HN 0.178 nan 8.190 nan 0.000 0.433 73 N N 2.427 121.235 118.700 0.180 0.000 2.508 73 N HA 0.357 5.097 4.740 -0.000 0.000 0.264 73 N C -0.064 175.552 175.510 0.177 0.000 1.216 73 N CA -0.223 52.941 53.050 0.191 0.000 0.943 73 N CB 0.669 39.274 38.487 0.197 0.000 1.113 73 N HN 0.922 nan 8.380 nan 0.000 0.447 74 M N 2.620 122.257 119.600 0.063 0.000 2.284 74 M HA 0.093 4.573 4.480 -0.000 0.000 0.351 74 M C -2.161 174.080 176.300 -0.098 0.000 1.443 74 M CA -1.024 54.134 55.300 -0.236 0.000 1.031 74 M CB 0.483 32.732 32.600 -0.584 0.000 1.893 74 M HN 0.318 nan 8.290 nan 0.000 0.456 75 P HA -0.080 nan 4.420 nan 0.000 0.266 75 P C 0.563 177.797 177.300 -0.110 0.000 1.193 75 P CA -0.182 62.887 63.100 -0.052 0.000 0.770 75 P CB 0.333 32.000 31.700 -0.055 0.000 0.836 76 I N 2.082 122.620 120.570 -0.053 0.000 2.226 76 I HA -0.191 3.978 4.170 -0.000 0.000 0.245 76 I C 2.031 177.954 176.117 -0.322 0.000 1.100 76 I CA 1.690 62.950 61.300 -0.066 0.000 1.374 76 I CB -1.303 36.789 38.000 0.153 0.000 1.057 76 I HN 0.560 nan 8.210 nan 0.000 0.413 77 E N 1.055 121.028 120.200 -0.377 0.000 2.153 77 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 77 E C 2.285 178.599 176.600 -0.477 0.000 0.988 77 E CA 1.261 57.289 56.400 -0.620 0.000 0.811 77 E CB 0.106 29.660 29.700 -0.244 0.000 0.746 77 E HN 0.454 nan 8.360 nan 0.000 0.466 78 A N 0.251 122.884 122.820 -0.311 0.000 1.898 78 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 78 A C 2.362 179.766 177.584 -0.299 0.000 1.181 78 A CA 1.317 53.194 52.037 -0.267 0.000 0.620 78 A CB -0.546 18.303 19.000 -0.251 0.000 0.819 78 A HN 0.215 nan 8.150 nan 0.000 0.442 79 V N -0.104 119.623 119.914 -0.311 0.000 2.343 79 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 79 V C 3.041 178.971 176.094 -0.273 0.000 1.051 79 V CA 1.935 64.079 62.300 -0.261 0.000 1.036 79 V CB -1.231 30.475 31.823 -0.196 0.000 0.654 79 V HN 0.608 nan 8.190 nan 0.000 0.451 80 A N -0.224 122.343 122.820 -0.423 0.000 1.933 80 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 80 A C 2.390 179.795 177.584 -0.298 0.000 1.175 80 A CA 2.401 54.175 52.037 -0.439 0.000 0.628 80 A CB -0.900 17.532 19.000 -0.947 0.000 0.814 80 A HN 0.509 nan 8.150 nan 0.000 0.444 81 T N 0.052 114.427 114.554 -0.298 0.000 2.821 81 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 81 T C 1.815 176.435 174.700 -0.133 0.000 1.046 81 T CA 1.379 63.370 62.100 -0.182 0.000 1.139 81 T CB -0.320 68.452 68.868 -0.161 0.000 0.871 81 T HN 0.306 nan 8.240 nan 0.000 0.454 82 L N 1.024 122.158 121.223 -0.149 0.000 2.017 82 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 82 L C 2.176 178.991 176.870 -0.091 0.000 1.073 82 L CA 1.591 56.364 54.840 -0.112 0.000 0.745 82 L CB -0.769 41.211 42.059 -0.130 0.000 0.894 82 L HN 0.216 nan 8.230 nan 0.000 0.432 83 L N -1.299 119.859 121.223 -0.108 0.000 2.042 83 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 83 L C 2.700 179.534 176.870 -0.060 0.000 1.076 83 L CA 1.507 56.294 54.840 -0.089 0.000 0.749 83 L CB -0.710 41.291 42.059 -0.096 0.000 0.893 83 L HN 0.340 nan 8.230 nan 0.000 0.432 84 S N -0.074 115.587 115.700 -0.065 0.000 2.359 84 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 84 S C 1.846 176.430 174.600 -0.027 0.000 1.039 84 S CA 1.741 59.916 58.200 -0.042 0.000 1.042 84 S CB -0.223 62.947 63.200 -0.051 0.000 0.915 84 S HN 0.459 nan 8.310 nan 0.000 0.439 85 N N 0.836 119.516 118.700 -0.032 0.000 2.120 85 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 85 N C 1.819 177.332 175.510 0.005 0.000 1.024 85 N CA 1.321 54.361 53.050 -0.017 0.000 0.852 85 N CB -0.438 38.036 38.487 -0.022 0.000 1.003 85 N HN 0.478 nan 8.380 nan 0.000 0.424 86 M N -0.015 119.589 119.600 0.006 0.000 2.086 86 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 86 M C 1.661 178.027 176.300 0.110 0.000 1.067 86 M CA 1.225 56.556 55.300 0.050 0.000 1.116 86 M CB -0.178 32.437 32.600 0.025 0.000 1.348 86 M HN 0.023 nan 8.290 nan 0.000 0.407 87 L N 0.266 121.536 121.223 0.079 0.000 2.109 87 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 87 L C 2.186 179.097 176.870 0.069 0.000 1.086 87 L CA 1.575 56.495 54.840 0.134 0.000 0.760 87 L CB -1.240 40.864 42.059 0.075 0.000 0.910 87 L HN 0.415 nan 8.230 nan 0.000 0.437 88 N N -0.412 118.299 118.700 0.020 0.000 2.244 88 N HA -0.214 4.526 4.740 -0.000 0.000 0.183 88 N C 1.832 177.329 175.510 -0.022 0.000 1.016 88 N CA 0.895 53.932 53.050 -0.022 0.000 0.866 88 N CB 0.189 38.661 38.487 -0.026 0.000 0.980 88 N HN 0.426 nan 8.380 nan 0.000 0.430 89 Q N 0.050 119.858 119.800 0.013 0.000 2.152 89 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 89 Q C 1.347 177.358 176.000 0.018 0.000 0.985 89 Q CA 1.593 57.409 55.803 0.021 0.000 0.863 89 Q CB 0.159 28.921 28.738 0.040 0.000 0.904 89 Q HN 0.385 nan 8.270 nan 0.000 0.422 90 V N -1.656 118.271 119.914 0.023 0.000 2.933 90 V HA 0.170 4.290 4.120 -0.000 0.000 0.374 90 V C 1.070 177.132 176.094 -0.053 0.000 1.321 90 V CA -0.106 62.190 62.300 -0.007 0.000 1.290 90 V CB -0.079 31.725 31.823 -0.031 0.000 1.346 90 V HN 0.255 nan 8.190 nan 0.000 0.560 91 K N -0.109 120.217 120.400 -0.123 0.000 2.147 91 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 91 K C 1.429 177.866 176.600 -0.272 0.000 1.049 91 K CA 1.911 58.056 56.287 -0.237 0.000 0.936 91 K CB -0.526 31.744 32.500 -0.385 0.000 0.722 91 K HN 0.570 nan 8.250 nan 0.000 0.446 92 Y N 0.340 120.635 120.300 -0.009 0.000 2.523 92 Y HA 0.208 4.758 4.550 -0.000 0.000 0.279 92 Y C 1.028 176.911 175.900 -0.029 0.000 1.139 92 Y CA -0.002 58.089 58.100 -0.014 0.000 1.296 92 Y CB 0.422 38.875 38.460 -0.011 0.000 1.045 92 Y HN -0.038 nan 8.280 nan 0.000 0.538 93 M N 1.538 121.167 119.600 0.048 0.000 3.053 93 M HA 0.246 4.726 4.480 -0.000 0.000 0.293 93 M C -2.754 173.482 176.300 -0.107 0.000 1.470 93 M CA -1.613 53.675 55.300 -0.019 0.000 0.582 93 M CB 1.250 33.834 32.600 -0.026 0.000 1.435 93 M HN -0.196 nan 8.290 nan 0.000 0.451 94 P HA 0.125 nan 4.420 nan 0.000 0.276 94 P C -1.212 176.004 177.300 -0.140 0.000 1.252 94 P CA -0.131 62.914 63.100 -0.092 0.000 0.802 94 P CB 0.562 32.246 31.700 -0.027 0.000 1.035 95 Y N 0.612 120.905 120.300 -0.012 0.000 2.587 95 Y HA 0.151 4.701 4.550 -0.000 0.000 0.344 95 Y C 1.516 177.407 175.900 -0.015 0.000 1.061 95 Y CA 0.079 58.168 58.100 -0.018 0.000 1.370 95 Y CB -0.054 38.391 38.460 -0.025 0.000 1.163 95 Y HN 0.113 nan 8.280 nan 0.000 0.527 96 M N 6.105 125.768 119.600 0.105 0.000 3.436 96 M HA 0.241 4.721 4.480 -0.000 0.000 0.240 96 M C -0.808 175.533 176.300 0.068 0.000 1.469 96 M CA -0.191 55.147 55.300 0.065 0.000 1.622 96 M CB -0.456 32.166 32.600 0.037 0.000 1.098 96 M HN 0.469 nan 8.290 nan 0.000 0.568 97 V N -1.075 118.883 119.914 0.073 0.000 3.159 97 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 97 V C -1.155 174.967 176.094 0.047 0.000 1.190 97 V CA -0.952 61.381 62.300 0.055 0.000 1.037 97 V CB 2.352 34.201 31.823 0.042 0.000 1.060 97 V HN 0.499 nan 8.190 nan 0.000 0.437 98 Q N 1.635 121.462 119.800 0.045 0.000 2.330 98 Q HA 0.733 5.073 4.340 -0.000 0.000 0.269 98 Q C -1.610 174.420 176.000 0.049 0.000 1.022 98 Q CA -0.553 55.279 55.803 0.049 0.000 0.796 98 Q CB 2.545 31.317 28.738 0.058 0.000 1.271 98 Q HN 0.753 nan 8.270 nan 0.000 0.450 99 L N 3.278 124.529 121.223 0.046 0.000 2.346 99 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 99 L C -0.777 176.137 176.870 0.073 0.000 1.006 99 L CA -0.754 54.115 54.840 0.048 0.000 0.817 99 L CB 1.505 43.573 42.059 0.015 0.000 1.272 99 L HN 0.389 nan 8.230 nan 0.000 0.421 100 L N 3.562 124.837 121.223 0.087 0.000 2.307 100 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 100 L C -0.717 176.225 176.870 0.119 0.000 1.023 100 L CA -0.816 54.089 54.840 0.108 0.000 0.810 100 L CB 2.189 44.309 42.059 0.101 0.000 1.231 100 L HN 0.283 nan 8.230 nan 0.000 0.423 101 V N 2.174 122.178 119.914 0.151 0.000 2.444 101 V HA 0.715 4.835 4.120 -0.000 0.000 0.294 101 V C 0.265 176.489 176.094 0.218 0.000 1.022 101 V CA -0.404 61.987 62.300 0.153 0.000 0.850 101 V CB 1.685 33.567 31.823 0.099 0.000 0.992 101 V HN 0.891 nan 8.190 nan 0.000 0.426 102 G N 2.322 111.239 108.800 0.195 0.000 2.571 102 G HA2 0.867 4.827 3.960 -0.000 0.000 0.304 102 G HA3 0.867 4.827 3.960 -0.000 0.000 0.304 102 G C -0.420 174.610 174.900 0.217 0.000 1.314 102 G CA -0.184 45.041 45.100 0.209 0.000 0.975 102 G HN 1.173 nan 8.290 nan 0.000 0.485 103 G N -0.392 108.546 108.800 0.230 0.000 2.430 103 G HA2 0.470 4.430 3.960 -0.000 0.000 0.300 103 G HA3 0.470 4.430 3.960 -0.000 0.000 0.300 103 G C -1.730 173.297 174.900 0.213 0.000 1.330 103 G CA -0.756 44.483 45.100 0.232 0.000 0.813 103 G HN 0.625 nan 8.290 nan 0.000 0.487 104 I N 1.793 122.482 120.570 0.198 0.000 2.406 104 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 104 I C -0.202 175.964 176.117 0.082 0.000 0.999 104 I CA -0.543 60.816 61.300 0.099 0.000 1.124 104 I CB 1.300 39.297 38.000 -0.005 0.000 1.289 104 I HN 0.840 nan 8.210 nan 0.000 0.441 105 D N 3.082 123.550 120.400 0.114 0.000 3.435 105 D HA 0.038 4.678 4.640 -0.000 0.000 0.209 105 D C 1.407 177.714 176.300 0.013 0.000 1.157 105 D CA 0.458 54.497 54.000 0.064 0.000 1.322 105 D CB -0.421 40.453 40.800 0.123 0.000 0.924 105 D HN 0.454 nan 8.370 nan 0.000 0.180 106 T N -2.474 112.115 114.554 0.059 0.000 3.085 106 T HA 0.467 4.817 4.350 -0.000 0.000 0.263 106 T C 0.677 175.380 174.700 0.005 0.000 1.127 106 T CA 0.396 62.511 62.100 0.026 0.000 1.103 106 T CB -0.358 68.538 68.868 0.046 0.000 0.921 106 T HN 0.610 nan 8.240 nan 0.000 0.510 107 A N 1.108 123.926 122.820 -0.003 0.000 2.602 107 A HA 0.764 5.084 4.320 -0.000 0.000 0.290 107 A C -3.214 174.195 177.584 -0.292 0.000 1.114 107 A CA -2.017 49.931 52.037 -0.148 0.000 0.683 107 A CB 0.948 19.834 19.000 -0.190 0.000 1.281 107 A HN 0.117 nan 8.150 nan 0.000 0.416 108 P HA 0.518 nan 4.420 nan 0.000 0.274 108 P C -1.130 175.857 177.300 -0.523 0.000 1.231 108 P CA 0.264 63.218 63.100 -0.244 0.000 0.790 108 P CB 0.481 32.112 31.700 -0.115 0.000 0.951 109 H N -0.669 118.440 119.070 0.065 0.000 2.996 109 H HA 0.443 4.999 4.556 -0.000 0.000 0.368 109 H C -1.220 174.140 175.328 0.053 0.000 1.185 109 H CA -0.630 55.442 56.048 0.040 0.000 1.160 109 H CB 1.836 31.705 29.762 0.179 0.000 1.820 109 H HN 0.073 nan 8.280 nan 0.000 0.547 110 V N 3.439 123.385 119.914 0.052 0.000 2.638 110 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 110 V C -0.939 175.084 176.094 -0.119 0.000 1.052 110 V CA -0.567 61.766 62.300 0.054 0.000 0.885 110 V CB 1.678 33.517 31.823 0.025 0.000 0.999 110 V HN 0.484 nan 8.190 nan 0.000 0.424 111 F N 2.044 122.028 119.950 0.058 0.000 2.532 111 F HA 0.650 5.177 4.527 -0.000 0.000 0.321 111 F C 0.387 176.207 175.800 0.032 0.000 1.089 111 F CA -0.444 57.576 58.000 0.032 0.000 0.926 111 F CB 2.361 41.367 39.000 0.011 0.000 1.168 111 F HN 0.388 nan 8.300 nan 0.000 0.459 112 S N 3.385 119.205 115.700 0.200 0.000 2.498 112 S HA 0.796 5.266 4.470 -0.000 0.000 0.317 112 S C -1.015 173.659 174.600 0.123 0.000 1.090 112 S CA -0.377 57.904 58.200 0.136 0.000 1.089 112 S CB 0.172 63.431 63.200 0.099 0.000 0.997 112 S HN 0.418 nan 8.310 nan 0.000 0.470 113 I N 4.397 125.022 120.570 0.093 0.000 2.474 113 I HA 0.448 4.618 4.170 -0.000 0.000 0.294 113 I C -0.183 175.960 176.117 0.044 0.000 1.005 113 I CA -0.636 60.699 61.300 0.060 0.000 1.113 113 I CB 2.074 40.092 38.000 0.030 0.000 1.289 113 I HN 0.665 nan 8.210 nan 0.000 0.436 114 D N 4.353 124.774 120.400 0.034 0.000 2.569 114 D HA 0.533 5.173 4.640 -0.000 0.000 0.266 114 D C 0.793 177.109 176.300 0.026 0.000 1.164 114 D CA -0.706 53.311 54.000 0.029 0.000 1.071 114 D CB 0.977 41.790 40.800 0.022 0.000 1.183 114 D HN 0.473 nan 8.370 nan 0.000 0.613 115 A N -0.711 122.126 122.820 0.028 0.000 2.168 115 A HA 0.280 4.600 4.320 -0.000 0.000 0.215 115 A C 1.755 179.350 177.584 0.020 0.000 1.152 115 A CA 1.298 53.359 52.037 0.039 0.000 0.716 115 A CB -0.895 18.127 19.000 0.038 0.000 0.794 115 A HN 0.649 nan 8.150 nan 0.000 0.465 116 A N -1.902 120.914 122.820 -0.005 0.000 2.387 116 A HA 0.464 4.784 4.320 -0.000 0.000 0.234 116 A C 1.574 179.143 177.584 -0.025 0.000 1.253 116 A CA 0.929 52.944 52.037 -0.038 0.000 0.894 116 A CB -0.697 18.269 19.000 -0.057 0.000 0.963 116 A HN 1.715 nan 8.150 nan 0.000 0.508 117 G N -1.242 107.557 108.800 -0.003 0.000 2.159 117 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.256 117 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.256 117 G C 0.695 175.593 174.900 -0.003 0.000 0.977 117 G CA 0.145 45.242 45.100 -0.004 0.000 0.652 117 G HN 1.449 nan 8.290 nan 0.000 0.531 118 G N 0.023 108.825 108.800 0.002 0.000 2.354 118 G HA2 0.524 4.484 3.960 -0.000 0.000 0.266 118 G HA3 0.524 4.484 3.960 -0.000 0.000 0.266 118 G C 0.106 175.025 174.900 0.032 0.000 1.242 118 G CA 1.043 46.150 45.100 0.012 0.000 0.923 118 G HN 1.241 nan 8.290 nan 0.000 0.476 119 S N 1.421 117.150 115.700 0.048 0.000 2.561 119 S HA 0.647 5.117 4.470 -0.000 0.000 0.303 119 S C -0.621 174.068 174.600 0.148 0.000 1.110 119 S CA -0.609 57.653 58.200 0.102 0.000 1.034 119 S CB 1.373 64.618 63.200 0.076 0.000 1.010 119 S HN 0.543 nan 8.310 nan 0.000 0.482 120 V N 4.582 124.592 119.914 0.160 0.000 2.709 120 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 120 V C -0.016 176.080 176.094 0.002 0.000 1.062 120 V CA -0.887 61.466 62.300 0.089 0.000 0.901 120 V CB 1.755 33.590 31.823 0.021 0.000 1.003 120 V HN 0.939 nan 8.190 nan 0.000 0.425 121 E N 2.720 122.809 120.200 -0.185 0.000 2.319 121 E HA 0.464 4.813 4.350 -0.000 0.000 0.268 121 E C -1.281 175.133 176.600 -0.309 0.000 1.050 121 E CA -0.284 55.761 56.400 -0.591 0.000 0.878 121 E CB 1.294 30.488 29.700 -0.844 0.000 1.066 121 E HN 0.775 nan 8.360 nan 0.000 0.406 122 D N 1.555 121.775 120.400 -0.300 0.000 2.653 122 D HA 0.084 4.724 4.640 -0.000 0.000 0.258 122 D C 0.691 176.866 176.300 -0.208 0.000 1.252 122 D CA -0.487 53.380 54.000 -0.222 0.000 0.777 122 D CB 1.115 41.802 40.800 -0.189 0.000 1.339 122 D HN 0.523 nan 8.370 nan 0.000 0.422 123 I N -0.712 119.712 120.570 -0.243 0.000 2.617 123 I HA 0.106 4.276 4.170 -0.000 0.000 0.256 123 I C 0.132 176.155 176.117 -0.157 0.000 1.167 123 I CA 0.725 61.921 61.300 -0.173 0.000 1.469 123 I CB -0.181 37.741 38.000 -0.130 0.000 1.098 123 I HN 0.292 nan 8.210 nan 0.000 0.436 124 Y N -0.031 120.129 120.300 -0.232 0.000 2.638 124 Y HA 0.882 5.432 4.550 -0.000 0.000 0.335 124 Y C -0.959 174.853 175.900 -0.147 0.000 1.155 124 Y CA -1.525 56.430 58.100 -0.242 0.000 1.046 124 Y CB 0.682 38.882 38.460 -0.435 0.000 1.303 124 Y HN 0.067 nan 8.280 nan 0.000 0.460 125 A N 1.038 123.921 122.820 0.105 0.000 2.604 125 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 125 A C -1.485 176.066 177.584 -0.054 0.000 1.067 125 A CA -0.247 51.841 52.037 0.085 0.000 0.683 125 A CB 1.604 20.663 19.000 0.098 0.000 1.281 125 A HN 1.168 nan 8.150 nan 0.000 0.407 126 S N -0.417 115.239 115.700 -0.074 0.000 2.569 126 S HA 0.911 5.381 4.470 -0.000 0.000 0.280 126 S C -0.395 174.291 174.600 0.144 0.000 1.111 126 S CA 0.354 58.517 58.200 -0.062 0.000 0.887 126 S CB 1.673 64.697 63.200 -0.292 0.000 1.095 126 S HN 2.011 nan 8.310 nan 0.000 0.476 127 T N -0.118 114.497 114.554 0.101 0.000 2.883 127 T HA 0.894 5.244 4.350 -0.000 0.000 0.296 127 T C 0.281 175.039 174.700 0.096 0.000 1.117 127 T CA 0.018 62.186 62.100 0.113 0.000 1.006 127 T CB 0.803 69.727 68.868 0.094 0.000 1.191 127 T HN 2.015 nan 8.240 nan 0.000 0.508 128 G N 0.795 109.649 108.800 0.090 0.000 2.712 128 G HA2 0.011 3.971 3.960 -0.000 0.000 0.683 128 G HA3 0.011 3.971 3.960 -0.000 0.000 0.683 128 G C 0.710 175.666 174.900 0.092 0.000 1.320 128 G CA 0.411 45.561 45.100 0.084 0.000 0.847 128 G HN 1.949 nan 8.290 nan 0.000 0.553 129 S N -1.051 114.705 115.700 0.093 0.000 2.419 129 S HA 0.057 4.527 4.470 -0.000 0.000 0.235 129 S C 2.297 176.996 174.600 0.165 0.000 1.019 129 S CA 2.021 60.285 58.200 0.107 0.000 0.982 129 S CB -0.180 63.084 63.200 0.107 0.000 0.789 129 S HN 2.154 nan 8.310 nan 0.000 0.490 130 G N 1.263 110.181 108.800 0.196 0.000 2.985 130 G HA2 0.134 4.094 3.960 -0.000 0.000 0.209 130 G HA3 0.134 4.094 3.960 -0.000 0.000 0.209 130 G C 1.400 176.464 174.900 0.274 0.000 1.165 130 G CA 0.432 45.733 45.100 0.334 0.000 0.776 130 G HN 0.685 nan 8.290 nan 0.000 0.541 131 S N 1.456 117.252 115.700 0.160 0.000 2.399 131 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 131 S C 0.012 174.734 174.600 0.203 0.000 1.022 131 S CA 0.921 59.224 58.200 0.171 0.000 0.983 131 S CB -0.826 62.503 63.200 0.216 0.000 0.803 131 S HN 0.261 nan 8.310 nan 0.000 0.480 132 P HA 0.065 nan 4.420 nan 0.000 0.219 132 P C 0.809 178.038 177.300 -0.119 0.000 1.150 132 P CA 0.789 63.824 63.100 -0.109 0.000 0.814 132 P CB -0.201 31.260 31.700 -0.399 0.000 0.787 133 F N -1.142 118.865 119.950 0.093 0.000 2.206 133 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 133 F C 2.336 178.159 175.800 0.037 0.000 1.090 133 F CA 0.863 58.897 58.000 0.056 0.000 1.323 133 F CB -1.716 37.304 39.000 0.033 0.000 1.028 133 F HN -0.283 nan 8.300 nan 0.000 0.492 134 V N -0.912 119.112 119.914 0.182 0.000 2.295 134 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 134 V C 2.092 178.156 176.094 -0.051 0.000 1.049 134 V CA 1.824 64.132 62.300 0.013 0.000 1.024 134 V CB -0.878 30.896 31.823 -0.082 0.000 0.648 134 V HN 0.269 nan 8.190 nan 0.000 0.447 135 Y N 1.324 121.632 120.300 0.013 0.000 2.256 135 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 135 Y C 2.444 178.351 175.900 0.012 0.000 1.155 135 Y CA 1.522 59.634 58.100 0.019 0.000 1.203 135 Y CB -1.027 37.453 38.460 0.032 0.000 0.980 135 Y HN 0.273 nan 8.280 nan 0.000 0.530 136 G N -0.617 108.276 108.800 0.155 0.000 2.453 136 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 136 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 136 G C 1.834 176.772 174.900 0.064 0.000 1.201 136 G CA 1.469 46.633 45.100 0.107 0.000 0.784 136 G HN 0.262 nan 8.290 nan 0.000 0.545 137 V N 1.119 121.056 119.914 0.039 0.000 2.287 137 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 137 V C 2.959 179.024 176.094 -0.047 0.000 1.053 137 V CA 1.691 63.991 62.300 -0.000 0.000 1.027 137 V CB -0.537 31.279 31.823 -0.012 0.000 0.646 137 V HN 0.340 nan 8.190 nan 0.000 0.447 138 L N -0.652 120.487 121.223 -0.139 0.000 2.017 138 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 138 L C 2.759 179.552 176.870 -0.128 0.000 1.073 138 L CA 1.414 56.073 54.840 -0.303 0.000 0.745 138 L CB -0.761 40.798 42.059 -0.832 0.000 0.894 138 L HN 0.310 nan 8.230 nan 0.000 0.432 139 E N -0.219 119.994 120.200 0.021 0.000 2.097 139 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 139 E C 2.376 179.038 176.600 0.103 0.000 1.000 139 E CA 1.742 58.227 56.400 0.142 0.000 0.804 139 E CB -0.179 29.614 29.700 0.154 0.000 0.740 139 E HN 0.325 nan 8.360 nan 0.000 0.454 140 S N -0.248 115.490 115.700 0.063 0.000 2.387 140 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 140 S C 1.641 176.268 174.600 0.045 0.000 1.026 140 S CA 1.043 59.274 58.200 0.052 0.000 0.972 140 S CB 0.169 63.391 63.200 0.038 0.000 0.814 140 S HN 0.212 nan 8.310 nan 0.000 0.477 141 Q N -1.352 118.470 119.800 0.036 0.000 2.214 141 Q HA 0.233 4.573 4.340 -0.000 0.000 0.229 141 Q C -0.625 175.393 176.000 0.030 0.000 0.835 141 Q CA -0.297 55.518 55.803 0.020 0.000 0.953 141 Q CB 0.664 29.401 28.738 -0.002 0.000 1.131 141 Q HN 0.667 nan 8.270 nan 0.000 0.501 142 Y N 1.115 121.369 120.300 -0.077 0.000 2.377 142 Y HA 0.317 4.867 4.550 -0.000 0.000 0.330 142 Y C -0.511 175.389 175.900 0.001 0.000 1.108 142 Y CA -0.001 58.053 58.100 -0.076 0.000 1.308 142 Y CB 1.154 39.510 38.460 -0.174 0.000 1.216 142 Y HN -0.224 nan 8.280 nan 0.000 0.518 143 S N 4.189 119.488 115.700 -0.670 0.000 2.500 143 S HA 0.246 4.716 4.470 -0.000 0.000 0.301 143 S C 0.546 174.612 174.600 -0.891 0.000 1.092 143 S CA -0.695 57.164 58.200 -0.567 0.000 1.030 143 S CB 1.378 64.419 63.200 -0.264 0.000 1.031 143 S HN 0.955 nan 8.310 nan 0.000 0.483 144 E N 2.317 122.237 120.200 -0.466 0.000 2.209 144 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 144 E C 0.902 177.403 176.600 -0.165 0.000 0.993 144 E CA 1.113 57.391 56.400 -0.204 0.000 0.819 144 E CB 0.091 29.794 29.700 0.005 0.000 0.745 144 E HN 0.520 nan 8.360 nan 0.000 0.477 145 K N -0.125 120.178 120.400 -0.163 0.000 2.458 145 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 145 K C 0.276 176.803 176.600 -0.121 0.000 1.024 145 K CA -0.152 56.069 56.287 -0.108 0.000 1.108 145 K CB 0.205 32.658 32.500 -0.078 0.000 0.846 145 K HN 0.098 nan 8.250 nan 0.000 0.518 146 M N 1.417 120.910 119.600 -0.180 0.000 2.245 146 M HA -0.029 4.451 4.480 -0.000 0.000 0.330 146 M C 0.822 177.067 176.300 -0.091 0.000 1.098 146 M CA 0.316 55.529 55.300 -0.145 0.000 1.172 146 M CB 0.698 33.182 32.600 -0.193 0.000 1.467 146 M HN 0.121 nan 8.290 nan 0.000 0.454 147 T N -0.758 113.756 114.554 -0.067 0.000 2.849 147 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 147 T C 1.080 175.757 174.700 -0.040 0.000 1.004 147 T CA -1.128 60.944 62.100 -0.046 0.000 1.021 147 T CB 0.918 69.764 68.868 -0.037 0.000 1.013 147 T HN 0.428 nan 8.240 nan 0.000 0.527 148 V N 1.388 121.285 119.914 -0.029 0.000 2.324 148 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 148 V C 2.566 178.644 176.094 -0.027 0.000 1.060 148 V CA 2.225 64.510 62.300 -0.024 0.000 1.042 148 V CB -0.750 31.061 31.823 -0.020 0.000 0.650 148 V HN 0.924 nan 8.190 nan 0.000 0.450 149 D N -0.519 119.865 120.400 -0.028 0.000 2.144 149 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 149 D C 2.143 178.424 176.300 -0.031 0.000 0.984 149 D CA 1.369 55.352 54.000 -0.027 0.000 0.834 149 D CB 0.015 40.800 40.800 -0.025 0.000 0.955 149 D HN 0.607 nan 8.370 nan 0.000 0.465 150 E N 0.512 120.691 120.200 -0.036 0.000 2.072 150 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 150 E C 2.241 178.817 176.600 -0.041 0.000 0.985 150 E CA 0.767 57.142 56.400 -0.042 0.000 0.801 150 E CB -0.182 29.485 29.700 -0.055 0.000 0.750 150 E HN 0.214 nan 8.360 nan 0.000 0.452 151 G N 1.217 109.995 108.800 -0.037 0.000 2.459 151 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 151 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 151 G C 1.768 176.656 174.900 -0.019 0.000 1.183 151 G CA 1.002 46.090 45.100 -0.019 0.000 0.776 151 G HN 0.131 nan 8.290 nan 0.000 0.552 152 V N 1.400 121.300 119.914 -0.025 0.000 2.324 152 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 152 V C 2.593 178.670 176.094 -0.029 0.000 1.060 152 V CA 2.295 64.577 62.300 -0.029 0.000 1.042 152 V CB -0.480 31.324 31.823 -0.032 0.000 0.650 152 V HN 0.269 nan 8.190 nan 0.000 0.450 153 D N -0.326 120.057 120.400 -0.028 0.000 2.117 153 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 153 D C 1.938 178.221 176.300 -0.028 0.000 0.987 153 D CA 1.104 55.088 54.000 -0.028 0.000 0.829 153 D CB -0.336 40.447 40.800 -0.027 0.000 0.961 153 D HN 0.355 nan 8.370 nan 0.000 0.460 154 L N 0.883 122.088 121.223 -0.029 0.000 2.017 154 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 154 L C 2.371 179.218 176.870 -0.038 0.000 1.073 154 L CA 1.460 56.282 54.840 -0.031 0.000 0.745 154 L CB -0.669 41.377 42.059 -0.022 0.000 0.894 154 L HN 0.078 nan 8.230 nan 0.000 0.432 155 V N -2.622 117.270 119.914 -0.037 0.000 2.427 155 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 155 V C 2.424 178.495 176.094 -0.038 0.000 1.051 155 V CA 1.841 64.114 62.300 -0.045 0.000 1.048 155 V CB -0.976 30.823 31.823 -0.040 0.000 0.666 155 V HN 0.432 nan 8.190 nan 0.000 0.456 156 I N 0.036 120.587 120.570 -0.032 0.000 2.286 156 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 156 I C 3.104 179.205 176.117 -0.027 0.000 1.115 156 I CA 1.743 63.026 61.300 -0.029 0.000 1.392 156 I CB -0.397 37.587 38.000 -0.027 0.000 1.065 156 I HN 0.229 nan 8.210 nan 0.000 0.418 157 R N 0.676 121.160 120.500 -0.028 0.000 2.062 157 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 157 R C 2.483 178.769 176.300 -0.023 0.000 1.136 157 R CA 1.513 57.598 56.100 -0.024 0.000 0.948 157 R CB -0.628 29.658 30.300 -0.023 0.000 0.845 157 R HN 0.353 nan 8.270 nan 0.000 0.430 158 A N 1.575 124.376 122.820 -0.031 0.000 1.873 158 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 158 A C 2.208 179.785 177.584 -0.011 0.000 1.193 158 A CA 1.519 53.539 52.037 -0.028 0.000 0.629 158 A CB -0.628 18.331 19.000 -0.068 0.000 0.826 158 A HN 0.212 nan 8.150 nan 0.000 0.447 159 I N -0.300 120.258 120.570 -0.019 0.000 2.394 159 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 159 I C 2.550 178.656 176.117 -0.017 0.000 1.136 159 I CA 1.195 62.489 61.300 -0.010 0.000 1.425 159 I CB -0.154 37.837 38.000 -0.014 0.000 1.079 159 I HN 0.228 nan 8.210 nan 0.000 0.425 160 S N 0.749 116.435 115.700 -0.024 0.000 2.383 160 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 160 S C 2.282 176.853 174.600 -0.048 0.000 1.026 160 S CA 1.244 59.424 58.200 -0.033 0.000 0.981 160 S CB -0.282 62.900 63.200 -0.029 0.000 0.818 160 S HN 0.538 nan 8.310 nan 0.000 0.472 161 A N 1.789 124.585 122.820 -0.039 0.000 1.877 161 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 161 A C 2.386 179.893 177.584 -0.128 0.000 1.186 161 A CA 1.765 53.768 52.037 -0.057 0.000 0.620 161 A CB -1.215 17.784 19.000 -0.002 0.000 0.822 161 A HN 0.514 nan 8.150 nan 0.000 0.443 162 A N -0.219 122.568 122.820 -0.055 0.000 1.908 162 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 162 A C 2.093 179.585 177.584 -0.153 0.000 1.181 162 A CA 1.952 53.949 52.037 -0.067 0.000 0.627 162 A CB -0.478 18.587 19.000 0.107 0.000 0.818 162 A HN 0.557 nan 8.150 nan 0.000 0.445 163 K N -0.648 119.698 120.400 -0.089 0.000 2.147 163 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 163 K C 2.139 178.667 176.600 -0.119 0.000 1.049 163 K CA 1.322 57.562 56.287 -0.079 0.000 0.936 163 K CB -0.092 32.380 32.500 -0.047 0.000 0.722 163 K HN 0.412 nan 8.250 nan 0.000 0.446 164 Q N -0.002 119.705 119.800 -0.155 0.000 2.297 164 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 164 Q C 1.298 177.161 176.000 -0.229 0.000 0.962 164 Q CA 1.055 56.763 55.803 -0.158 0.000 0.879 164 Q CB 0.403 29.060 28.738 -0.134 0.000 0.947 164 Q HN 0.204 nan 8.270 nan 0.000 0.462 165 R N -0.202 120.049 120.500 -0.414 0.000 2.531 165 R HA 0.160 4.500 4.340 -0.000 0.000 0.316 165 R C -0.448 175.571 176.300 -0.468 0.000 0.955 165 R CA 0.009 55.768 56.100 -0.568 0.000 1.120 165 R CB 0.801 30.426 30.300 -1.124 0.000 1.361 165 R HN 0.042 nan 8.270 nan 0.000 0.534 166 D N 0.289 120.518 120.400 -0.284 0.000 2.549 166 D HA 0.086 4.726 4.640 -0.000 0.000 0.251 166 D C 0.838 177.131 176.300 -0.011 0.000 1.153 166 D CA -0.264 53.722 54.000 -0.023 0.000 0.861 166 D CB 1.579 42.453 40.800 0.124 0.000 1.207 166 D HN -0.060 nan 8.370 nan 0.000 0.543 167 S N 2.402 118.113 115.700 0.017 0.000 2.489 167 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 167 S C 1.791 176.412 174.600 0.034 0.000 0.995 167 S CA 0.483 58.693 58.200 0.017 0.000 0.934 167 S CB 0.024 63.238 63.200 0.022 0.000 0.771 167 S HN 0.428 nan 8.310 nan 0.000 0.522 168 A N 0.869 123.720 122.820 0.051 0.000 2.206 168 A HA 0.409 4.729 4.320 -0.000 0.000 0.211 168 A C 1.015 178.629 177.584 0.051 0.000 1.158 168 A CA 0.054 52.125 52.037 0.056 0.000 0.761 168 A CB -0.191 18.850 19.000 0.068 0.000 0.801 168 A HN 0.441 nan 8.150 nan 0.000 0.473 169 S N -1.112 114.613 115.700 0.042 0.000 2.501 169 S HA 0.731 5.201 4.470 -0.000 0.000 0.301 169 S C 0.098 174.706 174.600 0.013 0.000 1.096 169 S CA 0.009 58.228 58.200 0.031 0.000 1.063 169 S CB 1.757 64.979 63.200 0.036 0.000 1.042 169 S HN 1.023 nan 8.310 nan 0.000 0.494 170 G N -0.087 108.720 108.800 0.012 0.000 2.322 170 G HA2 0.627 4.587 3.960 -0.000 0.000 0.295 170 G HA3 0.627 4.587 3.960 -0.000 0.000 0.295 170 G C -0.371 174.533 174.900 0.007 0.000 1.369 170 G CA 0.332 45.435 45.100 0.005 0.000 0.821 170 G HN 1.435 nan 8.290 nan 0.000 0.536 171 G N -1.087 107.715 108.800 0.003 0.000 2.610 171 G HA2 0.360 4.320 3.960 -0.000 0.000 0.304 171 G HA3 0.360 4.320 3.960 -0.000 0.000 0.304 171 G C -0.058 174.839 174.900 -0.005 0.000 1.309 171 G CA 0.046 45.148 45.100 0.003 0.000 0.906 171 G HN 1.513 nan 8.290 nan 0.000 0.521 172 M N 0.414 120.010 119.600 -0.007 0.000 2.239 172 M HA 0.414 4.894 4.480 -0.000 0.000 0.348 172 M C 0.948 177.237 176.300 -0.018 0.000 1.239 172 M CA -0.564 54.728 55.300 -0.013 0.000 1.114 172 M CB -0.173 32.418 32.600 -0.015 0.000 1.641 172 M HN 0.417 nan 8.290 nan 0.000 0.453 173 I N 3.126 123.684 120.570 -0.020 0.000 2.519 173 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 173 I C 0.342 176.441 176.117 -0.030 0.000 1.047 173 I CA 0.007 61.293 61.300 -0.024 0.000 1.381 173 I CB 0.680 38.666 38.000 -0.023 0.000 1.417 173 I HN 0.449 nan 8.210 nan 0.000 0.540 174 D N 5.673 126.052 120.400 -0.035 0.000 2.549 174 D HA 0.451 5.091 4.640 -0.000 0.000 0.251 174 D C -1.361 174.910 176.300 -0.047 0.000 1.153 174 D CA -0.182 53.791 54.000 -0.044 0.000 0.861 174 D CB 2.111 42.878 40.800 -0.055 0.000 1.207 174 D HN 0.094 nan 8.370 nan 0.000 0.543 175 V N 1.782 121.663 119.914 -0.055 0.000 2.656 175 V HA 0.819 4.939 4.120 -0.000 0.000 0.307 175 V C -0.152 175.874 176.094 -0.114 0.000 1.051 175 V CA -0.835 61.423 62.300 -0.070 0.000 0.893 175 V CB 1.644 33.431 31.823 -0.060 0.000 0.999 175 V HN 0.691 nan 8.190 nan 0.000 0.426 176 A N 3.898 126.619 122.820 -0.165 0.000 2.355 176 A HA 0.908 5.228 4.320 -0.000 0.000 0.317 176 A C -1.030 176.382 177.584 -0.286 0.000 1.094 176 A CA -0.584 51.246 52.037 -0.346 0.000 0.764 176 A CB 1.802 20.417 19.000 -0.641 0.000 1.230 176 A HN 0.683 nan 8.150 nan 0.000 0.448 177 V N 3.178 122.926 119.914 -0.277 0.000 2.459 177 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 177 V C -0.438 175.563 176.094 -0.155 0.000 1.029 177 V CA -0.223 61.982 62.300 -0.158 0.000 0.874 177 V CB 1.431 33.199 31.823 -0.092 0.000 0.985 177 V HN 0.723 nan 8.190 nan 0.000 0.438 178 I N 4.697 125.232 120.570 -0.058 0.000 2.411 178 I HA 0.529 4.699 4.170 -0.000 0.000 0.284 178 I C 0.048 176.218 176.117 0.088 0.000 1.012 178 I CA -0.174 61.152 61.300 0.044 0.000 1.119 178 I CB 1.959 40.032 38.000 0.121 0.000 1.261 178 I HN 0.757 nan 8.210 nan 0.000 0.448 179 T N 1.016 115.644 114.554 0.123 0.000 2.916 179 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 179 T C 0.648 175.444 174.700 0.160 0.000 1.055 179 T CA -0.861 61.299 62.100 0.100 0.000 1.009 179 T CB 2.595 71.498 68.868 0.058 0.000 1.118 179 T HN 0.514 nan 8.240 nan 0.000 0.497 180 R N 0.979 121.499 120.500 0.035 0.000 2.091 180 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 180 R C 2.276 178.629 176.300 0.089 0.000 1.136 180 R CA 1.720 57.782 56.100 -0.063 0.000 0.959 180 R CB -0.403 29.825 30.300 -0.120 0.000 0.856 180 R HN 0.712 nan 8.270 nan 0.000 0.437 181 K N -0.157 120.287 120.400 0.074 0.000 2.002 181 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 181 K C 0.469 177.136 176.600 0.113 0.000 1.048 181 K CA 1.987 58.321 56.287 0.078 0.000 0.930 181 K CB 0.006 32.533 32.500 0.044 0.000 0.714 181 K HN 0.304 nan 8.250 nan 0.000 0.438 182 D N -0.699 119.771 120.400 0.117 0.000 2.398 182 D HA 0.119 4.759 4.640 -0.000 0.000 0.210 182 D C 0.914 177.287 176.300 0.122 0.000 1.094 182 D CA 0.622 54.682 54.000 0.099 0.000 0.839 182 D CB 0.903 41.736 40.800 0.056 0.000 0.963 182 D HN 0.432 nan 8.370 nan 0.000 0.506 183 G N 1.729 110.665 108.800 0.226 0.000 2.569 183 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.259 183 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.259 183 G C -0.486 174.510 174.900 0.159 0.000 1.263 183 G CA -0.408 44.801 45.100 0.183 0.000 0.928 183 G HN 0.317 nan 8.290 nan 0.000 0.572 184 Y N 0.880 121.167 120.300 -0.021 0.000 2.539 184 Y HA 0.498 5.048 4.550 -0.000 0.000 0.352 184 Y C 0.482 176.379 175.900 -0.005 0.000 1.004 184 Y CA -0.298 57.803 58.100 0.002 0.000 1.278 184 Y CB 0.424 38.871 38.460 -0.022 0.000 1.136 184 Y HN 0.486 nan 8.280 nan 0.000 0.528 185 V N 7.153 126.989 119.914 -0.131 0.000 2.384 185 V HA 0.223 4.343 4.120 -0.000 0.000 0.287 185 V C -0.240 175.720 176.094 -0.223 0.000 1.020 185 V CA -1.007 61.244 62.300 -0.081 0.000 0.850 185 V CB 1.453 33.249 31.823 -0.045 0.000 0.987 185 V HN 0.651 nan 8.190 nan 0.000 0.436 186 Q N 4.373 124.117 119.800 -0.092 0.000 2.307 186 Q HA 0.403 4.743 4.340 -0.000 0.000 0.259 186 Q C -0.554 175.409 176.000 -0.060 0.000 0.998 186 Q CA -0.456 55.292 55.803 -0.091 0.000 0.923 186 Q CB 0.859 29.623 28.738 0.044 0.000 1.196 186 Q HN 0.655 nan 8.270 nan 0.000 0.416 187 L N 6.059 127.235 121.223 -0.078 0.000 2.514 187 L HA 0.121 4.461 4.340 -0.000 0.000 0.280 187 L C -1.907 174.943 176.870 -0.033 0.000 1.223 187 L CA -1.444 53.365 54.840 -0.051 0.000 0.864 187 L CB -0.258 41.770 42.059 -0.053 0.000 1.118 187 L HN 0.518 nan 8.230 nan 0.000 0.494 188 P HA 0.159 nan 4.420 nan 0.000 0.276 188 P C 0.508 177.797 177.300 -0.019 0.000 1.244 188 P CA -0.451 62.639 63.100 -0.017 0.000 0.801 188 P CB 0.661 32.353 31.700 -0.013 0.000 1.006 189 T N 0.001 114.545 114.554 -0.017 0.000 2.746 189 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 189 T C 0.879 175.570 174.700 -0.015 0.000 1.039 189 T CA 2.016 64.106 62.100 -0.017 0.000 1.142 189 T CB -0.937 67.922 68.868 -0.014 0.000 0.866 189 T HN 0.538 nan 8.240 nan 0.000 0.444 190 D N 1.526 121.919 120.400 -0.013 0.000 2.154 190 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 190 D C 2.022 178.314 176.300 -0.013 0.000 1.003 190 D CA 1.358 55.351 54.000 -0.011 0.000 0.849 190 D CB -0.706 40.088 40.800 -0.010 0.000 0.942 190 D HN 0.450 nan 8.370 nan 0.000 0.446 191 Q N -0.171 119.620 119.800 -0.015 0.000 2.119 191 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 191 Q C 2.317 178.305 176.000 -0.019 0.000 0.972 191 Q CA 0.756 56.549 55.803 -0.017 0.000 0.847 191 Q CB -0.075 28.652 28.738 -0.019 0.000 0.903 191 Q HN 0.339 nan 8.270 nan 0.000 0.433 192 I N 0.549 121.107 120.570 -0.021 0.000 2.163 192 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 192 I C 2.216 178.321 176.117 -0.020 0.000 1.081 192 I CA 1.342 62.629 61.300 -0.023 0.000 1.353 192 I CB -0.234 37.751 38.000 -0.026 0.000 1.054 192 I HN 0.261 nan 8.210 nan 0.000 0.407 193 E N 0.254 120.444 120.200 -0.017 0.000 2.070 193 E HA -0.295 4.054 4.350 -0.000 0.000 0.197 193 E C 2.269 178.861 176.600 -0.014 0.000 1.004 193 E CA 1.887 58.278 56.400 -0.015 0.000 0.805 193 E CB -0.151 29.541 29.700 -0.013 0.000 0.744 193 E HN 0.378 nan 8.360 nan 0.000 0.451 194 S N 0.434 116.126 115.700 -0.014 0.000 2.365 194 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 194 S C 1.879 176.470 174.600 -0.015 0.000 1.039 194 S CA 1.378 59.570 58.200 -0.013 0.000 1.033 194 S CB -0.147 63.045 63.200 -0.013 0.000 0.887 194 S HN 0.193 nan 8.310 nan 0.000 0.447 195 R N 0.172 120.662 120.500 -0.017 0.000 2.148 195 R HA 0.091 4.431 4.340 -0.000 0.000 0.227 195 R C 2.347 178.637 176.300 -0.017 0.000 1.103 195 R CA 1.335 57.425 56.100 -0.018 0.000 0.983 195 R CB -0.549 29.739 30.300 -0.020 0.000 0.874 195 R HN 0.497 nan 8.270 nan 0.000 0.451 196 I N 0.635 121.195 120.570 -0.017 0.000 2.226 196 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 196 I C 2.648 178.755 176.117 -0.015 0.000 1.100 196 I CA 1.383 62.673 61.300 -0.017 0.000 1.374 196 I CB -0.204 37.785 38.000 -0.017 0.000 1.057 196 I HN 0.135 nan 8.210 nan 0.000 0.413 197 R N 0.709 121.200 120.500 -0.014 0.000 2.070 197 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 197 R C 2.406 178.698 176.300 -0.012 0.000 1.138 197 R CA 1.603 57.696 56.100 -0.012 0.000 0.936 197 R CB -0.353 29.940 30.300 -0.011 0.000 0.839 197 R HN 0.231 nan 8.270 nan 0.000 0.429 198 K N 0.964 121.357 120.400 -0.013 0.000 2.113 198 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 198 K C 1.819 178.411 176.600 -0.013 0.000 1.047 198 K CA 1.425 57.705 56.287 -0.013 0.000 0.928 198 K CB -0.070 32.422 32.500 -0.013 0.000 0.716 198 K HN 0.163 nan 8.250 nan 0.000 0.446 199 L N -0.108 121.107 121.223 -0.015 0.000 2.492 199 L HA 0.109 4.449 4.340 -0.000 0.000 0.223 199 L C 0.663 177.524 176.870 -0.014 0.000 1.132 199 L CA 0.393 55.224 54.840 -0.015 0.000 0.850 199 L CB 0.060 42.108 42.059 -0.017 0.000 0.966 199 L HN 0.455 nan 8.230 nan 0.000 0.454 200 G N 0.978 109.770 108.800 -0.013 0.000 2.587 200 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.274 200 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.274 200 G C -0.514 174.377 174.900 -0.014 0.000 1.046 200 G CA -0.015 45.078 45.100 -0.013 0.000 1.308 200 G HN 0.182 nan 8.290 nan 0.000 0.529 201 L N -0.085 121.129 121.223 -0.015 0.000 2.363 201 L HA 0.785 5.125 4.340 -0.000 0.000 0.239 201 L C 1.045 177.905 176.870 -0.017 0.000 1.172 201 L CA -1.473 53.357 54.840 -0.017 0.000 1.126 201 L CB 1.114 43.161 42.059 -0.019 0.000 1.616 201 L HN 0.314 nan 8.230 nan 0.000 0.457 202 I N -1.616 118.942 120.570 -0.019 0.000 4.133 202 I HA 0.270 4.440 4.170 -0.000 0.000 0.249 202 I C -0.008 176.098 176.117 -0.018 0.000 1.015 202 I CA -1.073 60.217 61.300 -0.018 0.000 1.470 202 I CB 0.651 38.640 38.000 -0.019 0.000 1.230 202 I HN 0.321 nan 8.210 nan 0.000 0.396 203 L N 0.000 121.213 121.223 -0.017 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 203 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502