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 3c92_1_J 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 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.890 68.868 0.037 0.000 0.612 2 T N 2.244 116.822 114.554 0.040 0.000 2.993 2 T HA 0.765 5.114 4.350 -0.001 0.000 0.312 2 T C -0.584 174.126 174.700 0.016 0.000 1.115 2 T CA 0.266 62.390 62.100 0.040 0.000 1.027 2 T CB 1.679 70.584 68.868 0.063 0.000 1.116 2 T HN 1.222 nan 8.240 nan 0.000 0.464 3 T N 0.445 115.004 114.554 0.008 0.000 2.906 3 T HA 0.824 5.174 4.350 -0.001 0.000 0.295 3 T C -1.116 173.569 174.700 -0.025 0.000 1.075 3 T CA -0.795 61.300 62.100 -0.008 0.000 1.005 3 T CB 1.745 70.614 68.868 0.002 0.000 1.136 3 T HN 1.111 nan 8.240 nan 0.000 0.498 4 V N 0.751 120.645 119.914 -0.034 0.000 2.817 4 V HA 0.789 4.909 4.120 -0.001 0.000 0.303 4 V C -0.259 175.811 176.094 -0.040 0.000 1.151 4 V CA 0.075 62.341 62.300 -0.056 0.000 0.929 4 V CB 1.630 33.402 31.823 -0.084 0.000 1.030 4 V HN 1.485 nan 8.190 nan 0.000 0.427 5 G N 5.804 114.584 108.800 -0.033 0.000 2.415 5 G HA2 0.767 4.727 3.960 -0.001 0.000 0.327 5 G HA3 0.767 4.727 3.960 -0.001 0.000 0.327 5 G C -1.312 173.576 174.900 -0.021 0.000 1.182 5 G CA -0.558 44.536 45.100 -0.011 0.000 0.924 5 G HN 1.050 nan 8.290 nan 0.000 0.470 6 I N 1.173 121.728 120.570 -0.026 0.000 2.607 6 I HA 0.486 4.656 4.170 -0.001 0.000 0.290 6 I C -0.688 175.423 176.117 -0.010 0.000 1.129 6 I CA -0.463 60.806 61.300 -0.052 0.000 1.042 6 I CB 2.341 40.273 38.000 -0.112 0.000 1.242 6 I HN 0.428 nan 8.210 nan 0.000 0.421 7 T N 7.800 122.356 114.554 0.004 0.000 2.907 7 T HA 0.765 5.114 4.350 -0.001 0.000 0.284 7 T C -0.981 173.798 174.700 0.132 0.000 1.004 7 T CA -0.322 61.805 62.100 0.045 0.000 1.063 7 T CB 1.125 70.011 68.868 0.031 0.000 0.992 7 T HN 0.455 nan 8.240 nan 0.000 0.483 8 L N 1.086 122.361 121.223 0.086 0.000 2.643 8 L HA 0.676 5.016 4.340 -0.001 0.000 0.256 8 L C 0.304 177.190 176.870 0.026 0.000 0.931 8 L CA -1.388 53.507 54.840 0.091 0.000 0.895 8 L CB 0.728 42.849 42.059 0.103 0.000 1.430 8 L HN 0.437 nan 8.230 nan 0.000 0.419 9 K N 0.867 121.274 120.400 0.013 0.000 3.169 9 K HA -0.298 4.022 4.320 -0.001 0.000 0.200 9 K C 0.410 176.996 176.600 -0.023 0.000 0.740 9 K CA 2.679 58.961 56.287 -0.009 0.000 0.792 9 K CB -0.945 31.547 32.500 -0.015 0.000 0.704 9 K HN 1.035 nan 8.250 nan 0.000 0.814 10 D N 0.324 120.708 120.400 -0.026 0.000 2.891 10 D HA 0.533 5.172 4.640 -0.001 0.000 0.312 10 D C -1.029 175.248 176.300 -0.038 0.000 1.354 10 D CA 0.744 54.721 54.000 -0.039 0.000 0.838 10 D CB 0.474 41.252 40.800 -0.037 0.000 1.117 10 D HN 0.502 nan 8.370 nan 0.000 0.473 11 A N -0.439 122.363 122.820 -0.031 0.000 2.586 11 A HA 0.629 4.949 4.320 -0.001 0.000 0.291 11 A C -1.694 175.882 177.584 -0.012 0.000 1.062 11 A CA -0.707 51.316 52.037 -0.022 0.000 0.666 11 A CB 1.722 20.711 19.000 -0.018 0.000 1.281 11 A HN 0.049 nan 8.150 nan 0.000 0.421 12 V N 1.053 120.964 119.914 -0.005 0.000 2.709 12 V HA 0.843 4.963 4.120 -0.001 0.000 0.308 12 V C -1.432 174.657 176.094 -0.008 0.000 1.062 12 V CA -0.655 61.648 62.300 0.006 0.000 0.901 12 V CB 1.407 33.249 31.823 0.030 0.000 1.003 12 V HN 0.799 nan 8.190 nan 0.000 0.425 13 I N 6.827 127.389 120.570 -0.014 0.000 2.509 13 I HA 0.593 4.763 4.170 -0.001 0.000 0.293 13 I C -0.278 175.819 176.117 -0.033 0.000 1.020 13 I CA -0.553 60.724 61.300 -0.038 0.000 1.088 13 I CB 2.153 40.132 38.000 -0.036 0.000 1.267 13 I HN 0.517 nan 8.210 nan 0.000 0.430 14 M N 4.835 124.406 119.600 -0.049 0.000 2.518 14 M HA 0.836 5.315 4.480 -0.001 0.000 0.300 14 M C -0.963 175.308 176.300 -0.050 0.000 1.175 14 M CA -0.533 54.749 55.300 -0.031 0.000 0.890 14 M CB 2.722 35.326 32.600 0.008 0.000 1.710 14 M HN 0.701 nan 8.290 nan 0.000 0.453 15 A N 1.086 123.881 122.820 -0.042 0.000 2.612 15 A HA 0.957 5.277 4.320 -0.001 0.000 0.293 15 A C -0.903 176.656 177.584 -0.042 0.000 1.075 15 A CA -0.604 51.404 52.037 -0.048 0.000 0.680 15 A CB 1.890 20.861 19.000 -0.048 0.000 1.279 15 A HN 0.837 nan 8.150 nan 0.000 0.411 16 T N -1.338 113.188 114.554 -0.046 0.000 2.853 16 T HA 0.696 5.045 4.350 -0.001 0.000 0.311 16 T C -0.386 174.293 174.700 -0.036 0.000 1.307 16 T CA -0.377 61.699 62.100 -0.039 0.000 1.019 16 T CB 1.482 70.317 68.868 -0.055 0.000 1.264 16 T HN 1.033 nan 8.240 nan 0.000 0.497 17 E N 1.285 121.472 120.200 -0.021 0.000 3.466 17 E HA 0.599 4.949 4.350 -0.001 0.000 0.265 17 E C 0.482 177.069 176.600 -0.022 0.000 1.291 17 E CA -0.966 55.424 56.400 -0.017 0.000 1.226 17 E CB 0.364 30.062 29.700 -0.003 0.000 1.404 17 E HN 0.895 nan 8.360 nan 0.000 0.697 18 R N -0.785 119.708 120.500 -0.012 0.000 2.522 18 R HA 0.277 4.616 4.340 -0.001 0.000 0.418 18 R C -0.512 175.791 176.300 0.007 0.000 0.973 18 R CA -0.534 55.559 56.100 -0.012 0.000 1.096 18 R CB 0.000 30.285 30.300 -0.027 0.000 1.449 18 R HN 0.413 nan 8.270 nan 0.000 0.622 19 R N 1.643 122.151 120.500 0.014 0.000 2.297 19 R HA 0.368 4.708 4.340 -0.001 0.000 0.308 19 R C -0.626 175.691 176.300 0.028 0.000 1.029 19 R CA -0.427 55.687 56.100 0.023 0.000 0.929 19 R CB 1.790 32.102 30.300 0.020 0.000 1.046 19 R HN 0.138 nan 8.270 nan 0.000 0.461 20 V N 3.109 123.047 119.914 0.041 0.000 2.409 20 V HA 0.550 4.670 4.120 -0.001 0.000 0.291 20 V C -0.923 175.173 176.094 0.003 0.000 1.020 20 V CA -0.129 62.197 62.300 0.043 0.000 0.848 20 V CB 1.588 33.460 31.823 0.082 0.000 0.990 20 V HN 0.943 nan 8.190 nan 0.000 0.430 21 T N 6.211 120.756 114.554 -0.014 0.000 2.916 21 T HA 0.583 4.932 4.350 -0.001 0.000 0.292 21 T C -0.689 173.975 174.700 -0.060 0.000 1.064 21 T CA -0.768 61.297 62.100 -0.059 0.000 1.011 21 T CB 1.729 70.593 68.868 -0.007 0.000 1.152 21 T HN 0.987 nan 8.240 nan 0.000 0.510 22 M N 3.916 123.458 119.600 -0.097 0.000 2.016 22 M HA 0.340 4.819 4.480 -0.001 0.000 0.315 22 M C 0.005 176.332 176.300 0.046 0.000 0.930 22 M CA -0.004 55.271 55.300 -0.042 0.000 0.899 22 M CB -0.552 31.986 32.600 -0.104 0.000 1.401 22 M HN 1.077 nan 8.290 nan 0.000 0.386 23 E N 0.935 121.164 120.200 0.049 0.000 2.952 23 E HA -0.322 4.028 4.350 -0.001 0.000 0.355 23 E C 0.079 176.725 176.600 0.078 0.000 1.430 23 E CA 1.923 58.362 56.400 0.066 0.000 1.310 23 E CB -1.038 28.709 29.700 0.078 0.000 1.735 23 E HN 0.931 nan 8.360 nan 0.000 0.535 24 N N 1.434 120.197 118.700 0.105 0.000 2.356 24 N HA -0.044 4.696 4.740 -0.001 0.000 0.178 24 N C 0.543 176.160 175.510 0.177 0.000 1.075 24 N CA 0.253 53.366 53.050 0.105 0.000 0.889 24 N CB 0.085 38.618 38.487 0.076 0.000 0.999 24 N HN 0.201 nan 8.380 nan 0.000 0.464 25 F N 3.901 123.848 119.950 -0.006 0.000 2.512 25 F HA 0.239 4.765 4.527 -0.002 0.000 0.350 25 F C 0.432 176.216 175.800 -0.027 0.000 1.212 25 F CA -2.029 55.960 58.000 -0.019 0.000 1.099 25 F CB -0.178 38.809 39.000 -0.022 0.000 1.238 25 F HN -0.090 nan 8.300 nan 0.000 0.600 26 I N 9.021 129.739 120.570 0.246 0.000 2.372 26 I HA -0.041 4.128 4.170 -0.001 0.000 0.298 26 I C 0.867 176.877 176.117 -0.177 0.000 1.137 26 I CA 0.266 61.570 61.300 0.006 0.000 1.314 26 I CB 0.528 38.560 38.000 0.053 0.000 1.444 26 I HN 0.860 nan 8.210 nan 0.000 0.541 27 M N 7.006 126.274 119.600 -0.553 0.000 2.334 27 M HA 0.023 4.502 4.480 -0.001 0.000 0.266 27 M C -0.323 175.522 176.300 -0.758 0.000 1.082 27 M CA 1.148 55.929 55.300 -0.865 0.000 1.141 27 M CB 0.200 32.109 32.600 -1.152 0.000 1.380 27 M HN 0.489 nan 8.290 nan 0.000 0.440 28 H N 0.560 119.552 119.070 -0.130 0.000 2.744 28 H HA 0.268 4.823 4.556 -0.001 0.000 0.339 28 H C -0.251 175.056 175.328 -0.036 0.000 1.004 28 H CA -0.377 55.632 56.048 -0.065 0.000 1.257 28 H CB 1.384 31.111 29.762 -0.059 0.000 1.552 28 H HN 0.152 nan 8.280 nan 0.000 0.522 29 K N 1.588 122.037 120.400 0.082 0.000 2.296 29 K HA 0.011 4.330 4.320 -0.001 0.000 0.200 29 K C -0.165 176.462 176.600 0.045 0.000 1.048 29 K CA 0.741 57.058 56.287 0.049 0.000 0.966 29 K CB 0.263 32.785 32.500 0.037 0.000 0.754 29 K HN 0.396 nan 8.250 nan 0.000 0.466 30 N N 0.701 119.435 118.700 0.057 0.000 2.762 30 N HA 0.175 4.915 4.740 -0.001 0.000 0.252 30 N C -0.749 174.771 175.510 0.017 0.000 1.269 30 N CA -0.410 52.657 53.050 0.028 0.000 0.799 30 N CB 1.858 40.357 38.487 0.021 0.000 1.173 30 N HN 0.083 nan 8.380 nan 0.000 0.516 31 G N 0.391 109.199 108.800 0.013 0.000 2.531 31 G HA2 0.420 4.380 3.960 -0.001 0.000 0.313 31 G HA3 0.420 4.380 3.960 -0.001 0.000 0.313 31 G C -0.792 174.095 174.900 -0.022 0.000 1.238 31 G CA -0.403 44.695 45.100 -0.003 0.000 0.994 31 G HN 0.219 nan 8.290 nan 0.000 0.493 32 K N -0.453 119.931 120.400 -0.026 0.000 2.345 32 K HA 0.434 4.754 4.320 -0.001 0.000 0.255 32 K C -0.236 176.210 176.600 -0.258 0.000 0.934 32 K CA -0.637 55.568 56.287 -0.137 0.000 0.801 32 K CB 1.316 33.747 32.500 -0.114 0.000 1.137 32 K HN 0.406 nan 8.250 nan 0.000 0.424 33 K N 2.764 122.944 120.400 -0.366 0.000 2.477 33 K HA 0.158 4.478 4.320 -0.001 0.000 0.208 33 K C -0.572 175.731 176.600 -0.495 0.000 1.117 33 K CA -0.380 55.704 56.287 -0.338 0.000 1.039 33 K CB 0.647 33.077 32.500 -0.117 0.000 0.937 33 K HN 0.228 nan 8.250 nan 0.000 0.570 34 L N 1.108 121.924 121.223 -0.678 0.000 2.333 34 L HA 0.550 4.890 4.340 -0.001 0.000 0.280 34 L C -1.596 174.886 176.870 -0.647 0.000 1.004 34 L CA -0.634 53.947 54.840 -0.432 0.000 0.820 34 L CB 0.624 42.581 42.059 -0.170 0.000 1.247 34 L HN -0.117 nan 8.230 nan 0.000 0.416 35 F N 2.679 122.674 119.950 0.076 0.000 2.569 35 F HA 0.480 5.006 4.527 -0.001 0.000 0.312 35 F C 0.089 175.842 175.800 -0.078 0.000 1.109 35 F CA -0.595 57.410 58.000 0.009 0.000 0.919 35 F CB 1.795 40.776 39.000 -0.032 0.000 1.211 35 F HN 0.510 nan 8.300 nan 0.000 0.446 36 Q N 2.676 122.397 119.800 -0.131 0.000 2.354 36 Q HA 0.419 4.759 4.340 -0.001 0.000 0.244 36 Q C -0.153 175.708 176.000 -0.232 0.000 0.969 36 Q CA 0.117 55.524 55.803 -0.660 0.000 0.885 36 Q CB 1.098 29.180 28.738 -1.092 0.000 1.241 36 Q HN 0.945 nan 8.270 nan 0.000 0.461 37 I N 0.864 121.314 120.570 -0.201 0.000 4.557 37 I HA 0.276 4.445 4.170 -0.001 0.000 0.333 37 I C -1.141 174.908 176.117 -0.114 0.000 1.332 37 I CA 0.181 61.415 61.300 -0.110 0.000 1.240 37 I CB 0.852 38.821 38.000 -0.052 0.000 1.312 37 I HN 0.747 nan 8.210 nan 0.000 0.457 38 D N -1.170 119.147 120.400 -0.139 0.000 2.783 38 D HA 0.045 4.685 4.640 -0.001 0.000 0.253 38 D C 0.889 177.105 176.300 -0.141 0.000 1.206 38 D CA 0.529 54.460 54.000 -0.115 0.000 0.740 38 D CB 1.107 41.864 40.800 -0.071 0.000 1.313 38 D HN 0.062 nan 8.370 nan 0.000 0.427 39 T N -0.405 114.036 114.554 -0.189 0.000 2.684 39 T HA -0.266 4.084 4.350 -0.001 0.000 0.267 39 T C 1.211 175.702 174.700 -0.347 0.000 1.032 39 T CA 1.587 63.479 62.100 -0.347 0.000 1.155 39 T CB -0.425 68.107 68.868 -0.560 0.000 0.857 39 T HN 0.439 nan 8.240 nan 0.000 0.457 40 Y N 1.678 122.004 120.300 0.044 0.000 2.672 40 Y HA 0.598 5.148 4.550 -0.001 0.000 0.272 40 Y C 0.611 176.568 175.900 0.096 0.000 1.055 40 Y CA -1.133 57.017 58.100 0.083 0.000 1.151 40 Y CB 0.389 38.889 38.460 0.067 0.000 1.190 40 Y HN 0.421 nan 8.280 nan 0.000 0.574 41 T N -1.549 113.122 114.554 0.195 0.000 3.012 41 T HA 0.768 5.118 4.350 -0.001 0.000 0.330 41 T C -0.491 174.282 174.700 0.123 0.000 1.321 41 T CA -0.272 61.927 62.100 0.166 0.000 1.067 41 T CB 1.413 70.340 68.868 0.098 0.000 1.235 41 T HN 0.328 nan 8.240 nan 0.000 0.479 42 G N 2.133 111.054 108.800 0.203 0.000 2.658 42 G HA2 0.751 4.711 3.960 -0.001 0.000 0.292 42 G HA3 0.751 4.711 3.960 -0.001 0.000 0.292 42 G C -1.494 173.504 174.900 0.163 0.000 1.320 42 G CA -0.909 44.321 45.100 0.216 0.000 0.933 42 G HN 0.945 nan 8.290 nan 0.000 0.476 43 M N 1.156 120.857 119.600 0.168 0.000 2.378 43 M HA 0.542 5.022 4.480 -0.001 0.000 0.289 43 M C -0.854 175.546 176.300 0.166 0.000 1.136 43 M CA -0.632 54.756 55.300 0.146 0.000 0.917 43 M CB 2.482 35.154 32.600 0.119 0.000 1.669 43 M HN 0.707 nan 8.290 nan 0.000 0.461 44 T N 2.605 117.229 114.554 0.117 0.000 2.792 44 T HA 0.622 4.971 4.350 -0.001 0.000 0.280 44 T C -0.488 174.270 174.700 0.097 0.000 0.990 44 T CA -0.632 61.517 62.100 0.082 0.000 0.960 44 T CB 0.894 69.784 68.868 0.038 0.000 0.939 44 T HN 0.633 nan 8.240 nan 0.000 0.439 45 I N 2.734 123.379 120.570 0.125 0.000 2.577 45 I HA 0.665 4.835 4.170 -0.001 0.000 0.300 45 I C 0.159 176.322 176.117 0.076 0.000 0.990 45 I CA -0.403 60.974 61.300 0.127 0.000 1.283 45 I CB 1.406 39.547 38.000 0.234 0.000 1.411 45 I HN 1.047 nan 8.210 nan 0.000 0.515 46 A N 4.113 126.972 122.820 0.065 0.000 2.518 46 A HA 0.698 5.017 4.320 -0.001 0.000 0.295 46 A C -0.382 177.232 177.584 0.050 0.000 1.052 46 A CA 0.261 52.329 52.037 0.052 0.000 0.824 46 A CB 0.764 19.791 19.000 0.046 0.000 1.325 46 A HN 1.136 nan 8.150 nan 0.000 0.394 47 G N 0.054 108.883 108.800 0.047 0.000 2.236 47 G HA2 0.463 4.423 3.960 -0.001 0.000 0.231 47 G HA3 0.463 4.423 3.960 -0.001 0.000 0.231 47 G C -1.071 173.855 174.900 0.043 0.000 1.334 47 G CA -0.223 44.904 45.100 0.045 0.000 1.137 47 G HN 2.083 nan 8.290 nan 0.000 0.482 48 L N 2.240 123.489 121.223 0.043 0.000 2.530 48 L HA 0.432 4.772 4.340 -0.001 0.000 0.273 48 L C 2.138 179.030 176.870 0.037 0.000 1.141 48 L CA 0.801 55.664 54.840 0.037 0.000 0.905 48 L CB 0.511 42.591 42.059 0.036 0.000 1.202 48 L HN 1.353 nan 8.230 nan 0.000 0.473 49 V N 3.981 123.915 119.914 0.032 0.000 2.233 49 V HA -0.269 3.851 4.120 -0.001 0.000 0.252 49 V C 2.195 178.297 176.094 0.013 0.000 1.063 49 V CA 2.067 64.383 62.300 0.027 0.000 1.032 49 V CB -2.291 29.543 31.823 0.019 0.000 0.645 49 V HN 0.865 nan 8.190 nan 0.000 0.446 50 G N 0.391 109.196 108.800 0.008 0.000 2.631 50 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.219 50 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.219 50 G C 1.257 176.159 174.900 0.004 0.000 1.214 50 G CA 1.418 46.517 45.100 -0.002 0.000 0.785 50 G HN 0.574 nan 8.290 nan 0.000 0.596 51 D N 0.890 121.315 120.400 0.042 0.000 2.104 51 D HA -0.087 4.553 4.640 -0.001 0.000 0.194 51 D C 2.880 179.207 176.300 0.046 0.000 0.994 51 D CA 1.429 55.501 54.000 0.119 0.000 0.830 51 D CB -0.619 40.290 40.800 0.181 0.000 0.959 51 D HN 0.315 nan 8.370 nan 0.000 0.452 52 A N 0.846 123.677 122.820 0.019 0.000 1.883 52 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 52 A C 2.180 179.710 177.584 -0.089 0.000 1.186 52 A CA 1.824 53.851 52.037 -0.016 0.000 0.624 52 A CB -0.716 18.306 19.000 0.036 0.000 0.822 52 A HN 0.253 nan 8.150 nan 0.000 0.444 53 Q N -0.958 118.788 119.800 -0.090 0.000 1.993 53 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 53 Q C 2.202 178.058 176.000 -0.241 0.000 0.984 53 Q CA 1.713 57.414 55.803 -0.170 0.000 0.837 53 Q CB -0.582 28.086 28.738 -0.117 0.000 0.902 53 Q HN 0.518 nan 8.270 nan 0.000 0.423 54 V N 0.697 120.474 119.914 -0.228 0.000 2.380 54 V HA -0.241 3.878 4.120 -0.001 0.000 0.251 54 V C 1.977 177.707 176.094 -0.607 0.000 1.063 54 V CA 1.455 63.523 62.300 -0.387 0.000 1.055 54 V CB -0.310 31.312 31.823 -0.335 0.000 0.657 54 V HN 0.312 nan 8.190 nan 0.000 0.455 55 L N -0.228 120.723 121.223 -0.453 0.000 2.046 55 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 55 L C 2.616 179.302 176.870 -0.306 0.000 1.077 55 L CA 2.297 56.864 54.840 -0.455 0.000 0.747 55 L CB -0.952 40.866 42.059 -0.400 0.000 0.896 55 L HN 0.293 nan 8.230 nan 0.000 0.432 56 V N -0.569 119.174 119.914 -0.286 0.000 2.490 56 V HA -0.277 3.843 4.120 -0.001 0.000 0.250 56 V C 2.726 178.674 176.094 -0.243 0.000 1.061 56 V CA 1.534 63.663 62.300 -0.284 0.000 1.064 56 V CB -0.259 31.266 31.823 -0.497 0.000 0.670 56 V HN 0.478 nan 8.190 nan 0.000 0.461 57 R N -1.394 118.962 120.500 -0.240 0.000 2.062 57 R HA -0.128 4.212 4.340 -0.001 0.000 0.231 57 R C 2.316 178.647 176.300 0.052 0.000 1.136 57 R CA 1.982 58.012 56.100 -0.117 0.000 0.948 57 R CB -0.601 29.640 30.300 -0.099 0.000 0.845 57 R HN 0.495 nan 8.270 nan 0.000 0.430 58 Y N 0.602 120.834 120.300 -0.112 0.000 2.081 58 Y HA -0.234 4.316 4.550 -0.001 0.000 0.280 58 Y C 2.361 178.201 175.900 -0.100 0.000 1.163 58 Y CA 1.042 59.086 58.100 -0.094 0.000 1.135 58 Y CB -0.772 37.629 38.460 -0.099 0.000 0.970 58 Y HN 0.001 nan 8.280 nan 0.000 0.498 59 M N 0.263 119.896 119.600 0.056 0.000 2.082 59 M HA -0.228 4.252 4.480 -0.001 0.000 0.258 59 M C 2.188 178.464 176.300 -0.040 0.000 1.069 59 M CA 1.644 56.929 55.300 -0.024 0.000 1.102 59 M CB -0.695 31.863 32.600 -0.070 0.000 1.336 59 M HN 0.109 nan 8.290 nan 0.000 0.404 60 K N -1.048 119.322 120.400 -0.051 0.000 2.009 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 60 K C 1.857 178.435 176.600 -0.037 0.000 1.049 60 K CA 1.770 58.021 56.287 -0.060 0.000 0.929 60 K CB -0.294 32.158 32.500 -0.080 0.000 0.714 60 K HN 0.373 nan 8.250 nan 0.000 0.440 61 A N 0.888 123.700 122.820 -0.014 0.000 1.877 61 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 61 A C 2.010 179.588 177.584 -0.010 0.000 1.186 61 A CA 1.924 53.956 52.037 -0.010 0.000 0.620 61 A CB -0.661 18.338 19.000 -0.001 0.000 0.822 61 A HN 0.430 nan 8.150 nan 0.000 0.443 62 E N -0.190 120.003 120.200 -0.012 0.000 2.070 62 E HA -0.197 4.153 4.350 -0.001 0.000 0.197 62 E C 1.722 178.327 176.600 0.007 0.000 1.004 62 E CA 1.405 57.800 56.400 -0.009 0.000 0.805 62 E CB -0.424 29.263 29.700 -0.022 0.000 0.744 62 E HN 0.366 nan 8.360 nan 0.000 0.451 63 L N 0.963 122.167 121.223 -0.032 0.000 1.976 63 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 63 L C 2.495 179.372 176.870 0.012 0.000 1.071 63 L CA 2.253 57.059 54.840 -0.057 0.000 0.746 63 L CB -0.976 41.029 42.059 -0.091 0.000 0.890 63 L HN 0.293 nan 8.230 nan 0.000 0.432 64 E N -0.659 119.541 120.200 -0.001 0.000 2.070 64 E HA -0.302 4.047 4.350 -0.001 0.000 0.197 64 E C 2.241 178.864 176.600 0.040 0.000 1.004 64 E CA 1.661 58.067 56.400 0.009 0.000 0.805 64 E CB -0.230 29.463 29.700 -0.011 0.000 0.744 64 E HN 0.277 nan 8.360 nan 0.000 0.451 65 L N 0.334 121.582 121.223 0.041 0.000 1.970 65 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 65 L C 2.298 179.223 176.870 0.091 0.000 1.071 65 L CA 2.233 57.101 54.840 0.045 0.000 0.751 65 L CB -1.072 41.005 42.059 0.031 0.000 0.889 65 L HN 0.308 nan 8.230 nan 0.000 0.432 66 Y N 0.599 120.882 120.300 -0.029 0.000 2.081 66 Y HA -0.348 4.202 4.550 -0.001 0.000 0.280 66 Y C 2.928 178.817 175.900 -0.019 0.000 1.163 66 Y CA 2.504 60.589 58.100 -0.025 0.000 1.135 66 Y CB -0.488 37.956 38.460 -0.026 0.000 0.970 66 Y HN 0.282 nan 8.280 nan 0.000 0.498 67 R N -0.404 120.286 120.500 0.318 0.000 2.096 67 R HA -0.215 4.125 4.340 -0.001 0.000 0.240 67 R C 1.968 178.313 176.300 0.075 0.000 1.139 67 R CA 2.070 58.289 56.100 0.198 0.000 0.952 67 R CB -0.467 29.897 30.300 0.106 0.000 0.854 67 R HN 0.388 nan 8.270 nan 0.000 0.436 68 L N 1.079 122.327 121.223 0.042 0.000 2.017 68 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 68 L C 2.467 179.324 176.870 -0.023 0.000 1.073 68 L CA 1.781 56.624 54.840 0.006 0.000 0.745 68 L CB -0.964 41.096 42.059 0.002 0.000 0.894 68 L HN 0.273 nan 8.230 nan 0.000 0.432 69 Q N -1.097 118.675 119.800 -0.047 0.000 2.119 69 Q HA -0.130 4.210 4.340 -0.001 0.000 0.201 69 Q C 2.057 177.977 176.000 -0.134 0.000 0.972 69 Q CA 1.175 56.924 55.803 -0.090 0.000 0.847 69 Q CB -0.048 28.622 28.738 -0.113 0.000 0.903 69 Q HN 0.363 nan 8.270 nan 0.000 0.433 70 R N -0.358 120.029 120.500 -0.188 0.000 2.334 70 R HA 0.121 4.460 4.340 -0.001 0.000 0.216 70 R C 0.218 176.472 176.300 -0.077 0.000 0.905 70 R CA -0.096 55.881 56.100 -0.206 0.000 1.064 70 R CB 0.448 30.472 30.300 -0.460 0.000 1.046 70 R HN -0.027 nan 8.270 nan 0.000 0.508 71 R N -0.748 119.732 120.500 -0.033 0.000 4.000 71 R HA -0.157 4.182 4.340 -0.001 0.000 0.348 71 R C -1.101 175.220 176.300 0.034 0.000 1.204 71 R CA 1.081 57.182 56.100 0.002 0.000 0.987 71 R CB -1.727 28.569 30.300 -0.007 0.000 1.446 71 R HN 0.134 nan 8.270 nan 0.000 0.555 72 V N -0.447 119.507 119.914 0.067 0.000 3.147 72 V HA 0.475 4.594 4.120 -0.001 0.000 0.306 72 V C -0.844 175.363 176.094 0.188 0.000 1.209 72 V CA -0.938 61.429 62.300 0.111 0.000 1.023 72 V CB 2.359 34.243 31.823 0.101 0.000 1.059 72 V HN 0.342 nan 8.190 nan 0.000 0.435 73 N N 3.477 122.275 118.700 0.162 0.000 2.520 73 N HA 0.382 5.122 4.740 -0.001 0.000 0.273 73 N C -0.145 175.435 175.510 0.117 0.000 1.155 73 N CA -0.085 53.048 53.050 0.140 0.000 0.967 73 N CB 0.956 39.523 38.487 0.134 0.000 1.092 73 N HN 0.752 nan 8.380 nan 0.000 0.457 74 M N 3.145 122.703 119.600 -0.070 0.000 2.246 74 M HA 0.167 4.646 4.480 -0.001 0.000 0.350 74 M C -2.218 173.997 176.300 -0.142 0.000 1.406 74 M CA -1.123 53.974 55.300 -0.339 0.000 1.089 74 M CB 0.516 32.590 32.600 -0.875 0.000 1.782 74 M HN 0.317 nan 8.290 nan 0.000 0.457 75 P HA -0.003 nan 4.420 nan 0.000 0.269 75 P C 0.683 177.924 177.300 -0.098 0.000 1.209 75 P CA -0.410 62.672 63.100 -0.031 0.000 0.776 75 P CB 0.451 32.143 31.700 -0.014 0.000 0.876 76 I N 1.846 122.388 120.570 -0.046 0.000 2.163 76 I HA -0.230 3.939 4.170 -0.001 0.000 0.243 76 I C 1.992 177.852 176.117 -0.428 0.000 1.085 76 I CA 1.877 63.105 61.300 -0.120 0.000 1.347 76 I CB -1.234 36.841 38.000 0.125 0.000 1.044 76 I HN 0.592 nan 8.210 nan 0.000 0.408 77 E N 0.806 120.747 120.200 -0.431 0.000 2.209 77 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 77 E C 2.255 178.615 176.600 -0.399 0.000 0.993 77 E CA 1.204 57.257 56.400 -0.578 0.000 0.819 77 E CB 0.127 29.703 29.700 -0.208 0.000 0.745 77 E HN 0.476 nan 8.360 nan 0.000 0.477 78 A N 0.605 123.266 122.820 -0.265 0.000 1.855 78 A HA -0.140 4.179 4.320 -0.001 0.000 0.215 78 A C 2.388 179.828 177.584 -0.241 0.000 1.191 78 A CA 1.409 53.324 52.037 -0.203 0.000 0.613 78 A CB -1.005 17.896 19.000 -0.165 0.000 0.829 78 A HN 0.291 nan 8.150 nan 0.000 0.442 79 V N -0.019 119.732 119.914 -0.272 0.000 2.332 79 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 79 V C 2.680 178.626 176.094 -0.247 0.000 1.055 79 V CA 2.489 64.643 62.300 -0.243 0.000 1.038 79 V CB -0.944 30.754 31.823 -0.209 0.000 0.651 79 V HN 0.620 nan 8.190 nan 0.000 0.450 80 A N -0.415 122.181 122.820 -0.373 0.000 1.865 80 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 80 A C 2.374 179.811 177.584 -0.244 0.000 1.191 80 A CA 2.890 54.691 52.037 -0.393 0.000 0.623 80 A CB -1.447 17.037 19.000 -0.859 0.000 0.826 80 A HN 0.574 nan 8.150 nan 0.000 0.444 81 T N 0.224 114.635 114.554 -0.237 0.000 2.635 81 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 81 T C 1.850 176.491 174.700 -0.098 0.000 1.040 81 T CA 1.649 63.669 62.100 -0.134 0.000 1.156 81 T CB -0.528 68.274 68.868 -0.110 0.000 0.863 81 T HN 0.354 nan 8.240 nan 0.000 0.430 82 L N 1.013 122.171 121.223 -0.108 0.000 1.990 82 L HA -0.073 4.267 4.340 -0.001 0.000 0.213 82 L C 2.180 179.008 176.870 -0.070 0.000 1.072 82 L CA 1.654 56.447 54.840 -0.079 0.000 0.755 82 L CB -1.043 40.961 42.059 -0.092 0.000 0.889 82 L HN 0.145 nan 8.230 nan 0.000 0.432 83 L N -0.759 120.410 121.223 -0.091 0.000 2.079 83 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 83 L C 2.821 179.655 176.870 -0.060 0.000 1.081 83 L CA 2.075 56.865 54.840 -0.083 0.000 0.752 83 L CB -1.258 40.744 42.059 -0.094 0.000 0.896 83 L HN 0.599 nan 8.230 nan 0.000 0.433 84 S N -0.655 115.010 115.700 -0.058 0.000 2.359 84 S HA -0.229 4.241 4.470 -0.001 0.000 0.224 84 S C 1.835 176.421 174.600 -0.023 0.000 1.035 84 S CA 1.919 60.098 58.200 -0.035 0.000 1.018 84 S CB -0.311 62.868 63.200 -0.035 0.000 0.876 84 S HN 0.635 nan 8.310 nan 0.000 0.448 85 N N 0.407 119.092 118.700 -0.026 0.000 2.084 85 N HA 0.008 4.747 4.740 -0.001 0.000 0.190 85 N C 1.991 177.502 175.510 0.002 0.000 1.030 85 N CA 1.829 54.871 53.050 -0.013 0.000 0.849 85 N CB -0.245 38.233 38.487 -0.014 0.000 1.012 85 N HN 0.382 nan 8.380 nan 0.000 0.423 86 M N -0.099 119.501 119.600 -0.000 0.000 2.073 86 M HA -0.208 4.272 4.480 -0.001 0.000 0.258 86 M C 1.594 177.936 176.300 0.070 0.000 1.070 86 M CA 1.497 56.813 55.300 0.027 0.000 1.103 86 M CB -0.331 32.265 32.600 -0.006 0.000 1.321 86 M HN 0.144 nan 8.290 nan 0.000 0.405 87 L N 0.295 121.544 121.223 0.042 0.000 2.027 87 L HA -0.207 4.133 4.340 -0.001 0.000 0.206 87 L C 2.302 179.211 176.870 0.064 0.000 1.074 87 L CA 1.678 56.576 54.840 0.096 0.000 0.745 87 L CB -1.201 40.887 42.059 0.050 0.000 0.898 87 L HN 0.436 nan 8.230 nan 0.000 0.433 88 N N -0.093 118.616 118.700 0.015 0.000 2.120 88 N HA -0.264 4.475 4.740 -0.001 0.000 0.188 88 N C 1.907 177.398 175.510 -0.030 0.000 1.024 88 N CA 1.295 54.331 53.050 -0.024 0.000 0.852 88 N CB -0.002 38.467 38.487 -0.030 0.000 1.003 88 N HN 0.491 nan 8.380 nan 0.000 0.424 89 Q N 0.060 119.863 119.800 0.004 0.000 2.376 89 Q HA -0.091 4.249 4.340 -0.001 0.000 0.211 89 Q C 0.956 176.967 176.000 0.017 0.000 0.986 89 Q CA 0.889 56.699 55.803 0.012 0.000 0.886 89 Q CB 0.184 28.941 28.738 0.031 0.000 0.927 89 Q HN 0.186 nan 8.270 nan 0.000 0.457 90 V N 0.586 120.514 119.914 0.024 0.000 2.991 90 V HA 0.061 4.181 4.120 -0.001 0.000 0.355 90 V C 0.971 177.051 176.094 -0.024 0.000 1.384 90 V CA -0.011 62.301 62.300 0.021 0.000 1.171 90 V CB 0.149 32.004 31.823 0.053 0.000 1.190 90 V HN 0.376 nan 8.190 nan 0.000 0.540 91 K N -0.790 119.545 120.400 -0.108 0.000 2.218 91 K HA -0.202 4.117 4.320 -0.001 0.000 0.205 91 K C 1.244 177.724 176.600 -0.200 0.000 1.046 91 K CA 2.164 58.333 56.287 -0.196 0.000 0.933 91 K CB -0.426 31.867 32.500 -0.344 0.000 0.728 91 K HN 0.510 nan 8.250 nan 0.000 0.454 92 Y N 0.486 120.787 120.300 0.002 0.000 2.546 92 Y HA 0.238 4.788 4.550 0.001 0.000 0.287 92 Y C 0.828 176.715 175.900 -0.020 0.000 1.158 92 Y CA 0.310 58.406 58.100 -0.006 0.000 1.307 92 Y CB 0.333 38.790 38.460 -0.004 0.000 1.036 92 Y HN 0.019 nan 8.280 nan 0.000 0.532 93 M N 1.335 120.983 119.600 0.079 0.000 3.600 93 M HA 0.211 4.691 4.480 -0.001 0.000 0.397 93 M C -2.788 173.466 176.300 -0.078 0.000 1.860 93 M CA -1.250 54.050 55.300 0.001 0.000 0.514 93 M CB 1.495 34.087 32.600 -0.013 0.000 1.473 93 M HN -0.206 nan 8.290 nan 0.000 0.485 94 P HA 0.012 nan 4.420 nan 0.000 0.270 94 P C -1.241 176.000 177.300 -0.099 0.000 1.223 94 P CA 0.207 63.280 63.100 -0.045 0.000 0.785 94 P CB 0.579 32.283 31.700 0.007 0.000 0.923 95 Y N 1.130 121.427 120.300 -0.004 0.000 2.585 95 Y HA 0.197 4.748 4.550 0.001 0.000 0.354 95 Y C 1.478 177.374 175.900 -0.007 0.000 1.024 95 Y CA 0.029 58.123 58.100 -0.011 0.000 1.321 95 Y CB 0.014 38.462 38.460 -0.019 0.000 1.151 95 Y HN 0.180 nan 8.280 nan 0.000 0.525 96 M N 4.677 124.333 119.600 0.093 0.000 3.282 96 M HA 0.157 4.636 4.480 -0.001 0.000 0.242 96 M C -0.690 175.657 176.300 0.079 0.000 1.568 96 M CA 0.554 55.895 55.300 0.068 0.000 1.668 96 M CB -0.415 32.207 32.600 0.038 0.000 1.236 96 M HN 0.416 nan 8.290 nan 0.000 0.527 97 V N 1.962 121.928 119.914 0.087 0.000 3.188 97 V HA 0.488 4.608 4.120 -0.001 0.000 0.305 97 V C -1.599 174.526 176.094 0.052 0.000 1.232 97 V CA -0.553 61.788 62.300 0.067 0.000 1.043 97 V CB 2.877 34.741 31.823 0.069 0.000 1.068 97 V HN 0.631 nan 8.190 nan 0.000 0.439 98 Q N 3.066 122.893 119.800 0.045 0.000 2.294 98 Q HA 0.603 4.942 4.340 -0.001 0.000 0.264 98 Q C -1.904 174.121 176.000 0.043 0.000 0.992 98 Q CA -0.416 55.412 55.803 0.042 0.000 0.747 98 Q CB 1.692 30.456 28.738 0.043 0.000 1.262 98 Q HN 0.724 nan 8.270 nan 0.000 0.452 99 L N 2.889 124.135 121.223 0.038 0.000 2.352 99 L HA 0.666 5.005 4.340 -0.001 0.000 0.269 99 L C -0.833 176.071 176.870 0.057 0.000 1.034 99 L CA -1.152 53.713 54.840 0.042 0.000 0.806 99 L CB 1.317 43.387 42.059 0.020 0.000 1.244 99 L HN 0.499 nan 8.230 nan 0.000 0.447 100 L N 1.806 123.069 121.223 0.067 0.000 2.476 100 L HA 0.597 4.937 4.340 -0.001 0.000 0.269 100 L C -1.186 175.743 176.870 0.097 0.000 0.965 100 L CA -0.287 54.603 54.840 0.083 0.000 0.845 100 L CB 2.005 44.103 42.059 0.065 0.000 1.259 100 L HN 0.284 nan 8.230 nan 0.000 0.403 101 V N 4.863 124.856 119.914 0.131 0.000 2.443 101 V HA 0.963 5.083 4.120 -0.001 0.000 0.293 101 V C -0.173 176.040 176.094 0.199 0.000 1.021 101 V CA 0.350 62.727 62.300 0.130 0.000 0.848 101 V CB 1.354 33.215 31.823 0.064 0.000 0.998 101 V HN 0.836 nan 8.190 nan 0.000 0.424 102 G N 3.552 112.457 108.800 0.175 0.000 2.537 102 G HA2 0.932 4.892 3.960 -0.001 0.000 0.308 102 G HA3 0.932 4.892 3.960 -0.001 0.000 0.308 102 G C -0.200 174.814 174.900 0.191 0.000 1.237 102 G CA -0.265 44.952 45.100 0.196 0.000 0.968 102 G HN 1.569 nan 8.290 nan 0.000 0.481 103 G N -1.250 107.667 108.800 0.195 0.000 2.325 103 G HA2 0.498 4.458 3.960 -0.001 0.000 0.295 103 G HA3 0.498 4.458 3.960 -0.001 0.000 0.295 103 G C -1.883 173.105 174.900 0.146 0.000 1.274 103 G CA -0.194 45.017 45.100 0.185 0.000 0.857 103 G HN 1.343 nan 8.290 nan 0.000 0.499 104 I N 1.194 121.840 120.570 0.128 0.000 2.611 104 I HA 0.427 4.597 4.170 -0.001 0.000 0.287 104 I C -0.595 175.536 176.117 0.023 0.000 1.184 104 I CA -0.811 60.509 61.300 0.035 0.000 1.054 104 I CB 1.668 39.635 38.000 -0.054 0.000 1.257 104 I HN 0.775 nan 8.210 nan 0.000 0.435 105 D N 3.743 124.191 120.400 0.080 0.000 2.910 105 D HA 0.054 4.694 4.640 -0.001 0.000 0.241 105 D C 1.276 177.590 176.300 0.022 0.000 1.346 105 D CA 0.840 54.885 54.000 0.075 0.000 1.227 105 D CB -0.192 40.695 40.800 0.145 0.000 0.926 105 D HN 0.345 nan 8.370 nan 0.000 0.212 106 T N -1.354 113.246 114.554 0.076 0.000 2.985 106 T HA 0.411 4.761 4.350 -0.001 0.000 0.266 106 T C 0.319 175.024 174.700 0.009 0.000 1.076 106 T CA 0.761 62.888 62.100 0.045 0.000 1.135 106 T CB -0.418 68.497 68.868 0.078 0.000 0.890 106 T HN 0.564 nan 8.240 nan 0.000 0.480 107 A N 0.755 123.569 122.820 -0.011 0.000 2.606 107 A HA 0.719 5.039 4.320 -0.001 0.000 0.293 107 A C -3.069 174.245 177.584 -0.450 0.000 1.082 107 A CA -1.628 50.312 52.037 -0.162 0.000 0.685 107 A CB 1.021 19.952 19.000 -0.115 0.000 1.284 107 A HN 0.092 nan 8.150 nan 0.000 0.408 108 P HA 0.387 nan 4.420 nan 0.000 0.269 108 P C -0.858 176.004 177.300 -0.729 0.000 1.217 108 P CA 0.519 63.399 63.100 -0.366 0.000 0.783 108 P CB 0.292 31.890 31.700 -0.170 0.000 0.898 109 H N -1.171 117.950 119.070 0.087 0.000 3.064 109 H HA 0.566 5.122 4.556 -0.001 0.000 0.352 109 H C -1.426 173.976 175.328 0.124 0.000 1.260 109 H CA -0.630 55.483 56.048 0.107 0.000 1.160 109 H CB 1.789 31.749 29.762 0.330 0.000 1.879 109 H HN 0.196 nan 8.280 nan 0.000 0.544 110 V N 3.167 123.167 119.914 0.144 0.000 2.697 110 V HA 0.466 4.586 4.120 -0.001 0.000 0.300 110 V C -1.880 174.202 176.094 -0.020 0.000 1.115 110 V CA -0.510 61.872 62.300 0.137 0.000 0.912 110 V CB 1.052 32.899 31.823 0.040 0.000 1.024 110 V HN 0.497 nan 8.190 nan 0.000 0.431 111 F N 3.998 123.969 119.950 0.036 0.000 2.495 111 F HA 0.683 5.209 4.527 -0.001 0.000 0.327 111 F C 0.554 176.359 175.800 0.008 0.000 1.103 111 F CA -0.512 57.496 58.000 0.013 0.000 0.949 111 F CB 2.312 41.312 39.000 0.001 0.000 1.142 111 F HN 0.470 nan 8.300 nan 0.000 0.457 112 S N 4.409 120.202 115.700 0.155 0.000 2.429 112 S HA 0.732 5.202 4.470 -0.001 0.000 0.302 112 S C -0.832 173.829 174.600 0.102 0.000 1.115 112 S CA -0.574 57.684 58.200 0.097 0.000 1.095 112 S CB -0.139 63.090 63.200 0.049 0.000 0.987 112 S HN 0.390 nan 8.310 nan 0.000 0.474 113 I N 4.337 124.955 120.570 0.079 0.000 2.569 113 I HA 0.458 4.628 4.170 -0.001 0.000 0.296 113 I C -0.331 175.808 176.117 0.038 0.000 1.028 113 I CA -0.983 60.350 61.300 0.055 0.000 1.082 113 I CB 1.752 39.772 38.000 0.034 0.000 1.264 113 I HN 0.688 nan 8.210 nan 0.000 0.429 114 D N 3.229 123.646 120.400 0.029 0.000 2.340 114 D HA 0.521 5.161 4.640 -0.001 0.000 0.243 114 D C 0.807 177.122 176.300 0.025 0.000 0.988 114 D CA -0.723 53.292 54.000 0.025 0.000 0.959 114 D CB 1.378 42.189 40.800 0.018 0.000 1.226 114 D HN 0.520 nan 8.370 nan 0.000 0.509 115 A N 0.276 123.116 122.820 0.032 0.000 2.234 115 A HA 0.117 4.437 4.320 -0.001 0.000 0.216 115 A C 1.752 179.355 177.584 0.032 0.000 1.167 115 A CA 1.605 53.670 52.037 0.047 0.000 0.698 115 A CB -1.004 18.025 19.000 0.050 0.000 0.779 115 A HN 0.694 nan 8.150 nan 0.000 0.475 116 A N -2.327 120.497 122.820 0.006 0.000 2.390 116 A HA 0.471 4.791 4.320 -0.001 0.000 0.232 116 A C 1.584 179.157 177.584 -0.019 0.000 1.233 116 A CA 0.961 52.985 52.037 -0.022 0.000 0.907 116 A CB -0.483 18.494 19.000 -0.038 0.000 0.967 116 A HN 1.796 nan 8.150 nan 0.000 0.512 117 G N -1.198 107.601 108.800 -0.001 0.000 2.141 117 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.242 117 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.242 117 G C 0.620 175.519 174.900 -0.002 0.000 0.982 117 G CA 0.077 45.175 45.100 -0.004 0.000 0.662 117 G HN 1.396 nan 8.290 nan 0.000 0.527 118 G N -0.020 108.782 108.800 0.003 0.000 2.358 118 G HA2 0.563 4.522 3.960 -0.001 0.000 0.273 118 G HA3 0.563 4.522 3.960 -0.001 0.000 0.273 118 G C 0.068 174.985 174.900 0.029 0.000 1.215 118 G CA 0.931 46.038 45.100 0.011 0.000 0.910 118 G HN 1.226 nan 8.290 nan 0.000 0.467 119 S N 1.182 116.909 115.700 0.045 0.000 2.502 119 S HA 0.669 5.139 4.470 -0.001 0.000 0.304 119 S C -0.864 173.812 174.600 0.127 0.000 1.097 119 S CA -0.704 57.554 58.200 0.096 0.000 1.045 119 S CB 1.734 64.986 63.200 0.086 0.000 1.019 119 S HN 1.209 nan 8.310 nan 0.000 0.481 120 V N 4.403 124.402 119.914 0.141 0.000 2.891 120 V HA 0.598 4.717 4.120 -0.001 0.000 0.304 120 V C -0.894 175.167 176.094 -0.055 0.000 1.171 120 V CA -0.586 61.749 62.300 0.058 0.000 0.943 120 V CB 1.854 33.679 31.823 0.002 0.000 1.037 120 V HN 1.026 nan 8.190 nan 0.000 0.427 121 E N 3.998 124.038 120.200 -0.268 0.000 2.248 121 E HA 0.529 4.878 4.350 -0.001 0.000 0.272 121 E C -1.255 175.151 176.600 -0.323 0.000 1.008 121 E CA -0.429 55.599 56.400 -0.620 0.000 0.856 121 E CB 1.753 30.809 29.700 -1.075 0.000 1.120 121 E HN 0.855 nan 8.360 nan 0.000 0.397 122 D N 1.107 121.331 120.400 -0.292 0.000 2.798 122 D HA 0.190 4.830 4.640 -0.001 0.000 0.308 122 D C 0.567 176.763 176.300 -0.173 0.000 1.187 122 D CA -0.526 53.346 54.000 -0.212 0.000 1.033 122 D CB 0.994 41.651 40.800 -0.237 0.000 1.445 122 D HN 0.401 nan 8.370 nan 0.000 0.550 123 I N -1.222 119.258 120.570 -0.151 0.000 3.860 123 I HA 0.273 4.443 4.170 -0.001 0.000 0.319 123 I C -0.368 175.736 176.117 -0.022 0.000 1.279 123 I CA 0.323 61.600 61.300 -0.038 0.000 1.220 123 I CB -0.936 37.118 38.000 0.090 0.000 1.027 123 I HN 0.410 nan 8.210 nan 0.000 0.428 124 Y N -0.715 119.452 120.300 -0.222 0.000 2.717 124 Y HA 0.763 5.313 4.550 -0.001 0.000 0.345 124 Y C -1.554 174.231 175.900 -0.193 0.000 1.187 124 Y CA -1.154 56.780 58.100 -0.276 0.000 1.128 124 Y CB 0.142 38.299 38.460 -0.504 0.000 1.360 124 Y HN 0.237 nan 8.280 nan 0.000 0.467 125 A N 1.498 124.267 122.820 -0.085 0.000 2.594 125 A HA 0.744 5.064 4.320 -0.001 0.000 0.296 125 A C -1.508 175.969 177.584 -0.179 0.000 1.056 125 A CA -0.102 51.840 52.037 -0.157 0.000 0.693 125 A CB 1.361 20.329 19.000 -0.054 0.000 1.278 125 A HN 1.587 nan 8.150 nan 0.000 0.408 126 S N 0.067 115.568 115.700 -0.333 0.000 2.600 126 S HA 0.919 5.389 4.470 -0.001 0.000 0.300 126 S C -0.482 174.113 174.600 -0.008 0.000 1.087 126 S CA -0.032 58.039 58.200 -0.214 0.000 0.965 126 S CB 2.024 65.002 63.200 -0.370 0.000 1.089 126 S HN 1.318 nan 8.310 nan 0.000 0.496 127 T N 1.280 115.844 114.554 0.016 0.000 2.900 127 T HA 0.773 5.123 4.350 -0.001 0.000 0.303 127 T C -0.264 174.466 174.700 0.050 0.000 1.142 127 T CA 0.681 62.815 62.100 0.056 0.000 1.007 127 T CB 1.039 69.936 68.868 0.049 0.000 1.156 127 T HN 1.825 nan 8.240 nan 0.000 0.490 128 G N 1.215 110.049 108.800 0.056 0.000 2.541 128 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.686 128 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.686 128 G C 0.867 175.800 174.900 0.054 0.000 1.286 128 G CA 0.462 45.593 45.100 0.051 0.000 0.894 128 G HN 1.137 nan 8.290 nan 0.000 0.575 129 S N -0.941 114.793 115.700 0.058 0.000 2.389 129 S HA -0.071 4.399 4.470 -0.001 0.000 0.231 129 S C 2.240 176.894 174.600 0.090 0.000 1.052 129 S CA 2.749 60.990 58.200 0.067 0.000 1.053 129 S CB -0.596 62.650 63.200 0.076 0.000 0.886 129 S HN 2.224 nan 8.310 nan 0.000 0.456 130 G N -0.389 108.487 108.800 0.127 0.000 3.371 130 G HA2 0.301 4.260 3.960 -0.001 0.000 0.248 130 G HA3 0.301 4.260 3.960 -0.001 0.000 0.248 130 G C 1.137 176.106 174.900 0.115 0.000 1.161 130 G CA 0.400 45.634 45.100 0.224 0.000 0.796 130 G HN 0.475 nan 8.290 nan 0.000 0.539 131 S N 1.657 117.390 115.700 0.055 0.000 2.372 131 S HA -0.126 4.344 4.470 -0.001 0.000 0.227 131 S C 0.232 174.918 174.600 0.144 0.000 1.044 131 S CA 1.725 59.990 58.200 0.108 0.000 1.050 131 S CB -0.426 62.873 63.200 0.166 0.000 0.901 131 S HN 0.332 nan 8.310 nan 0.000 0.447 132 P HA -0.097 nan 4.420 nan 0.000 0.213 132 P C 1.039 178.287 177.300 -0.086 0.000 1.170 132 P CA 1.149 64.151 63.100 -0.163 0.000 0.902 132 P CB -0.170 31.231 31.700 -0.498 0.000 0.789 133 F N -0.644 119.368 119.950 0.103 0.000 2.120 133 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 133 F C 2.455 178.296 175.800 0.068 0.000 1.095 133 F CA 1.244 59.288 58.000 0.072 0.000 1.249 133 F CB -1.940 37.087 39.000 0.045 0.000 0.995 133 F HN -0.172 nan 8.300 nan 0.000 0.480 134 V N -0.918 119.124 119.914 0.214 0.000 2.427 134 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 134 V C 2.154 178.284 176.094 0.059 0.000 1.051 134 V CA 1.635 63.987 62.300 0.087 0.000 1.048 134 V CB -0.723 31.102 31.823 0.004 0.000 0.666 134 V HN 0.314 nan 8.190 nan 0.000 0.456 135 Y N 1.907 122.250 120.300 0.071 0.000 2.256 135 Y HA 0.007 4.557 4.550 -0.001 0.000 0.288 135 Y C 2.526 178.479 175.900 0.089 0.000 1.155 135 Y CA 1.734 59.891 58.100 0.094 0.000 1.203 135 Y CB -0.986 37.501 38.460 0.044 0.000 0.980 135 Y HN 0.370 nan 8.280 nan 0.000 0.530 136 G N -0.503 108.433 108.800 0.226 0.000 2.484 136 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.215 136 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.215 136 G C 1.872 176.846 174.900 0.122 0.000 1.219 136 G CA 1.706 46.903 45.100 0.161 0.000 0.791 136 G HN 0.392 nan 8.290 nan 0.000 0.550 137 V N -0.374 119.599 119.914 0.098 0.000 2.490 137 V HA -0.076 4.043 4.120 -0.001 0.000 0.250 137 V C 2.582 178.688 176.094 0.019 0.000 1.061 137 V CA 1.828 64.160 62.300 0.053 0.000 1.064 137 V CB -0.391 31.454 31.823 0.038 0.000 0.670 137 V HN 0.154 nan 8.190 nan 0.000 0.461 138 L N 0.629 121.848 121.223 -0.007 0.000 2.027 138 L HA -0.014 4.325 4.340 -0.001 0.000 0.206 138 L C 2.633 179.472 176.870 -0.052 0.000 1.074 138 L CA 2.420 57.176 54.840 -0.141 0.000 0.745 138 L CB -1.125 40.759 42.059 -0.292 0.000 0.898 138 L HN 0.549 nan 8.230 nan 0.000 0.433 139 E N -1.447 118.824 120.200 0.119 0.000 2.150 139 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 139 E C 2.419 179.089 176.600 0.117 0.000 0.985 139 E CA 1.299 57.814 56.400 0.193 0.000 0.814 139 E CB -0.130 29.703 29.700 0.221 0.000 0.752 139 E HN 0.383 nan 8.360 nan 0.000 0.466 140 S N -0.905 114.844 115.700 0.080 0.000 2.395 140 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 140 S C 1.438 176.057 174.600 0.032 0.000 1.027 140 S CA 1.109 59.341 58.200 0.054 0.000 0.965 140 S CB 0.004 63.233 63.200 0.048 0.000 0.812 140 S HN 0.342 nan 8.310 nan 0.000 0.482 141 Q N -0.903 118.910 119.800 0.021 0.000 2.140 141 Q HA 0.279 4.619 4.340 -0.001 0.000 0.227 141 Q C -0.843 175.146 176.000 -0.018 0.000 0.798 141 Q CA -0.385 55.416 55.803 -0.004 0.000 0.987 141 Q CB 0.642 29.374 28.738 -0.009 0.000 1.161 141 Q HN 0.644 nan 8.270 nan 0.000 0.480 142 Y N 1.462 121.679 120.300 -0.139 0.000 2.359 142 Y HA 0.352 4.902 4.550 -0.000 0.000 0.330 142 Y C -0.465 175.372 175.900 -0.105 0.000 1.143 142 Y CA -0.044 57.942 58.100 -0.190 0.000 1.318 142 Y CB 1.100 39.313 38.460 -0.411 0.000 1.234 142 Y HN -0.147 nan 8.280 nan 0.000 0.522 143 S N 4.058 119.095 115.700 -1.106 0.000 2.619 143 S HA 0.285 4.755 4.470 -0.001 0.000 0.280 143 S C 0.071 174.112 174.600 -0.932 0.000 1.150 143 S CA -0.753 56.936 58.200 -0.851 0.000 0.978 143 S CB 0.778 63.756 63.200 -0.370 0.000 1.041 143 S HN 0.753 nan 8.310 nan 0.000 0.485 144 E N 3.635 123.432 120.200 -0.673 0.000 2.331 144 E HA -0.094 4.255 4.350 -0.001 0.000 0.199 144 E C 0.704 177.203 176.600 -0.168 0.000 1.008 144 E CA 1.127 57.364 56.400 -0.272 0.000 0.843 144 E CB -0.213 29.453 29.700 -0.056 0.000 0.761 144 E HN 0.640 nan 8.360 nan 0.000 0.507 145 K N 0.212 120.499 120.400 -0.189 0.000 2.504 145 K HA 0.200 4.520 4.320 -0.001 0.000 0.199 145 K C 0.057 176.591 176.600 -0.110 0.000 1.028 145 K CA -0.065 56.152 56.287 -0.117 0.000 1.164 145 K CB -0.095 32.346 32.500 -0.099 0.000 0.877 145 K HN 0.208 nan 8.250 nan 0.000 0.508 146 M N 1.157 120.678 119.600 -0.132 0.000 2.288 146 M HA 0.053 4.533 4.480 -0.001 0.000 0.334 146 M C 0.748 177.018 176.300 -0.051 0.000 1.150 146 M CA -0.284 54.960 55.300 -0.093 0.000 1.118 146 M CB 1.182 33.722 32.600 -0.100 0.000 1.501 146 M HN 0.053 nan 8.290 nan 0.000 0.462 147 T N -1.415 113.115 114.554 -0.040 0.000 2.899 147 T HA 0.202 4.551 4.350 -0.001 0.000 0.284 147 T C 0.882 175.570 174.700 -0.020 0.000 1.004 147 T CA -0.986 61.097 62.100 -0.028 0.000 1.043 147 T CB 1.227 70.079 68.868 -0.027 0.000 1.013 147 T HN 0.536 nan 8.240 nan 0.000 0.518 148 V N 0.734 120.637 119.914 -0.017 0.000 2.568 148 V HA -0.150 3.970 4.120 -0.001 0.000 0.253 148 V C 2.098 178.180 176.094 -0.019 0.000 1.072 148 V CA 2.432 64.722 62.300 -0.016 0.000 1.084 148 V CB -0.844 30.968 31.823 -0.018 0.000 0.676 148 V HN 1.046 nan 8.190 nan 0.000 0.469 149 D N -0.912 119.476 120.400 -0.020 0.000 2.137 149 D HA -0.129 4.511 4.640 -0.001 0.000 0.202 149 D C 2.051 178.338 176.300 -0.022 0.000 0.970 149 D CA 1.211 55.198 54.000 -0.021 0.000 0.837 149 D CB 0.182 40.970 40.800 -0.020 0.000 0.981 149 D HN 0.649 nan 8.370 nan 0.000 0.475 150 E N 0.203 120.389 120.200 -0.023 0.000 2.085 150 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 150 E C 2.084 178.672 176.600 -0.020 0.000 0.994 150 E CA 0.899 57.284 56.400 -0.025 0.000 0.801 150 E CB -0.204 29.476 29.700 -0.034 0.000 0.743 150 E HN 0.257 nan 8.360 nan 0.000 0.453 151 G N 1.284 110.076 108.800 -0.012 0.000 2.514 151 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.217 151 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.217 151 G C 1.722 176.613 174.900 -0.014 0.000 1.198 151 G CA 0.948 46.048 45.100 0.000 0.000 0.780 151 G HN 0.267 nan 8.290 nan 0.000 0.565 152 V N 1.094 120.994 119.914 -0.022 0.000 2.370 152 V HA -0.259 3.860 4.120 -0.001 0.000 0.252 152 V C 2.459 178.536 176.094 -0.027 0.000 1.068 152 V CA 3.158 65.440 62.300 -0.030 0.000 1.061 152 V CB -0.589 31.214 31.823 -0.033 0.000 0.656 152 V HN 0.469 nan 8.190 nan 0.000 0.455 153 D N -0.530 119.856 120.400 -0.024 0.000 2.077 153 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 153 D C 1.936 178.222 176.300 -0.023 0.000 0.986 153 D CA 1.623 55.609 54.000 -0.022 0.000 0.829 153 D CB -0.401 40.386 40.800 -0.021 0.000 0.983 153 D HN 0.419 nan 8.370 nan 0.000 0.453 154 L N 0.714 121.924 121.223 -0.021 0.000 2.010 154 L HA -0.231 4.108 4.340 -0.001 0.000 0.219 154 L C 2.053 178.905 176.870 -0.031 0.000 1.077 154 L CA 1.650 56.477 54.840 -0.022 0.000 0.773 154 L CB -0.708 41.343 42.059 -0.013 0.000 0.892 154 L HN 0.005 nan 8.230 nan 0.000 0.436 155 V N -0.043 119.850 119.914 -0.035 0.000 2.287 155 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 155 V C 2.565 178.639 176.094 -0.034 0.000 1.053 155 V CA 2.324 64.598 62.300 -0.043 0.000 1.027 155 V CB -0.568 31.228 31.823 -0.045 0.000 0.646 155 V HN 0.503 nan 8.190 nan 0.000 0.447 156 I N -0.517 120.035 120.570 -0.029 0.000 2.208 156 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 156 I C 2.783 178.889 176.117 -0.020 0.000 1.097 156 I CA 1.749 63.034 61.300 -0.025 0.000 1.363 156 I CB -0.471 37.515 38.000 -0.023 0.000 1.051 156 I HN 0.276 nan 8.210 nan 0.000 0.413 157 R N 0.835 121.324 120.500 -0.019 0.000 2.082 157 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 157 R C 2.528 178.822 176.300 -0.009 0.000 1.136 157 R CA 1.614 57.706 56.100 -0.014 0.000 0.935 157 R CB -0.742 29.550 30.300 -0.013 0.000 0.842 157 R HN 0.364 nan 8.270 nan 0.000 0.430 158 A N 1.637 124.449 122.820 -0.012 0.000 1.881 158 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 158 A C 2.245 179.837 177.584 0.013 0.000 1.215 158 A CA 1.907 53.942 52.037 -0.003 0.000 0.648 158 A CB -0.853 18.128 19.000 -0.032 0.000 0.832 158 A HN 0.268 nan 8.150 nan 0.000 0.455 159 I N -0.448 120.121 120.570 -0.001 0.000 2.226 159 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 159 I C 2.727 178.847 176.117 0.005 0.000 1.100 159 I CA 1.518 62.822 61.300 0.007 0.000 1.374 159 I CB -0.448 37.548 38.000 -0.007 0.000 1.057 159 I HN 0.278 nan 8.210 nan 0.000 0.413 160 S N 0.877 116.574 115.700 -0.006 0.000 2.370 160 S HA -0.230 4.239 4.470 -0.001 0.000 0.226 160 S C 2.266 176.853 174.600 -0.022 0.000 1.033 160 S CA 1.493 59.684 58.200 -0.014 0.000 1.011 160 S CB -0.434 62.756 63.200 -0.016 0.000 0.852 160 S HN 0.565 nan 8.310 nan 0.000 0.457 161 A N 1.773 124.586 122.820 -0.013 0.000 1.851 161 A HA 0.029 4.348 4.320 -0.001 0.000 0.216 161 A C 2.415 179.960 177.584 -0.065 0.000 1.195 161 A CA 1.917 53.937 52.037 -0.027 0.000 0.622 161 A CB -1.335 17.674 19.000 0.014 0.000 0.831 161 A HN 0.551 nan 8.150 nan 0.000 0.444 162 A N -0.389 122.447 122.820 0.026 0.000 1.978 162 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 162 A C 2.062 179.622 177.584 -0.040 0.000 1.170 162 A CA 1.957 54.040 52.037 0.077 0.000 0.636 162 A CB -0.484 18.652 19.000 0.227 0.000 0.810 162 A HN 0.593 nan 8.150 nan 0.000 0.448 163 K N -0.759 119.624 120.400 -0.029 0.000 2.103 163 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 163 K C 2.244 178.795 176.600 -0.082 0.000 1.048 163 K CA 1.375 57.641 56.287 -0.036 0.000 0.930 163 K CB -0.108 32.379 32.500 -0.022 0.000 0.716 163 K HN 0.446 nan 8.250 nan 0.000 0.444 164 Q N 0.222 119.946 119.800 -0.126 0.000 2.123 164 Q HA -0.082 4.258 4.340 -0.001 0.000 0.199 164 Q C 1.613 177.478 176.000 -0.226 0.000 0.966 164 Q CA 1.335 57.049 55.803 -0.148 0.000 0.845 164 Q CB 0.099 28.755 28.738 -0.137 0.000 0.907 164 Q HN 0.055 nan 8.270 nan 0.000 0.439 165 R N 0.555 120.796 120.500 -0.432 0.000 2.362 165 R HA 0.096 4.435 4.340 -0.001 0.000 0.227 165 R C -0.630 175.413 176.300 -0.429 0.000 0.905 165 R CA 0.099 55.816 56.100 -0.639 0.000 1.067 165 R CB 0.353 29.821 30.300 -1.386 0.000 1.078 165 R HN 0.030 nan 8.270 nan 0.000 0.516 166 D N -0.964 119.327 120.400 -0.182 0.000 2.402 166 D HA 0.057 4.697 4.640 -0.001 0.000 0.252 166 D C 0.550 176.870 176.300 0.034 0.000 1.294 166 D CA -0.170 53.859 54.000 0.048 0.000 0.948 166 D CB 1.100 42.032 40.800 0.221 0.000 1.202 166 D HN -0.025 nan 8.370 nan 0.000 0.561 167 S N 2.202 117.922 115.700 0.034 0.000 2.465 167 S HA -0.163 4.307 4.470 -0.001 0.000 0.241 167 S C 1.819 176.443 174.600 0.040 0.000 1.000 167 S CA 0.814 59.032 58.200 0.029 0.000 0.964 167 S CB -0.108 63.111 63.200 0.032 0.000 0.763 167 S HN 0.423 nan 8.310 nan 0.000 0.512 168 A N 0.582 123.436 122.820 0.056 0.000 2.169 168 A HA 0.429 4.749 4.320 -0.001 0.000 0.212 168 A C 1.129 178.741 177.584 0.048 0.000 1.153 168 A CA 0.087 52.156 52.037 0.053 0.000 0.756 168 A CB -0.117 18.920 19.000 0.062 0.000 0.813 168 A HN 0.450 nan 8.150 nan 0.000 0.471 169 S N -1.365 114.364 115.700 0.049 0.000 2.578 169 S HA 0.750 5.220 4.470 -0.001 0.000 0.301 169 S C 0.155 174.770 174.600 0.024 0.000 1.091 169 S CA 0.022 58.246 58.200 0.040 0.000 1.032 169 S CB 1.773 65.006 63.200 0.055 0.000 1.064 169 S HN 1.062 nan 8.310 nan 0.000 0.508 170 G N -0.379 108.431 108.800 0.017 0.000 2.315 170 G HA2 0.589 4.549 3.960 -0.001 0.000 0.294 170 G HA3 0.589 4.549 3.960 -0.001 0.000 0.294 170 G C -0.277 174.627 174.900 0.007 0.000 1.300 170 G CA 0.404 45.509 45.100 0.010 0.000 0.843 170 G HN 1.506 nan 8.290 nan 0.000 0.527 171 G N -1.170 107.633 108.800 0.005 0.000 2.681 171 G HA2 0.302 4.262 3.960 -0.001 0.000 0.220 171 G HA3 0.302 4.262 3.960 -0.001 0.000 0.220 171 G C 0.165 175.064 174.900 -0.003 0.000 1.353 171 G CA 0.605 45.708 45.100 0.004 0.000 0.872 171 G HN 2.173 nan 8.290 nan 0.000 0.557 172 M N 1.017 120.614 119.600 -0.005 0.000 2.217 172 M HA 0.511 4.991 4.480 -0.001 0.000 0.352 172 M C 0.608 176.899 176.300 -0.016 0.000 1.376 172 M CA -0.900 54.395 55.300 -0.010 0.000 1.107 172 M CB 0.452 33.046 32.600 -0.010 0.000 1.723 172 M HN 0.903 nan 8.290 nan 0.000 0.461 173 I N 6.032 126.591 120.570 -0.018 0.000 2.395 173 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 173 I C -1.300 174.799 176.117 -0.030 0.000 1.023 173 I CA -0.199 61.087 61.300 -0.023 0.000 1.350 173 I CB 0.432 38.419 38.000 -0.021 0.000 1.409 173 I HN 0.884 nan 8.210 nan 0.000 0.507 174 D N 6.916 127.293 120.400 -0.039 0.000 2.646 174 D HA 0.480 5.120 4.640 -0.001 0.000 0.245 174 D C -0.736 175.531 176.300 -0.056 0.000 1.099 174 D CA -0.562 53.410 54.000 -0.045 0.000 0.849 174 D CB 2.301 43.074 40.800 -0.045 0.000 1.448 174 D HN 0.323 nan 8.370 nan 0.000 0.489 175 V N 0.116 119.993 119.914 -0.061 0.000 2.960 175 V HA 0.941 5.061 4.120 -0.001 0.000 0.315 175 V C -1.324 174.700 176.094 -0.116 0.000 1.087 175 V CA -0.618 61.635 62.300 -0.079 0.000 0.982 175 V CB 1.430 33.212 31.823 -0.068 0.000 1.039 175 V HN 1.114 nan 8.190 nan 0.000 0.437 176 A N 4.194 126.914 122.820 -0.167 0.000 2.422 176 A HA 0.824 5.143 4.320 -0.001 0.000 0.302 176 A C -1.115 176.299 177.584 -0.284 0.000 1.041 176 A CA -0.180 51.667 52.037 -0.318 0.000 0.708 176 A CB 1.823 20.491 19.000 -0.554 0.000 1.257 176 A HN 1.914 nan 8.150 nan 0.000 0.414 177 V N 4.072 123.823 119.914 -0.271 0.000 2.628 177 V HA 0.851 4.971 4.120 -0.001 0.000 0.306 177 V C -0.780 175.208 176.094 -0.176 0.000 1.045 177 V CA -0.735 61.465 62.300 -0.166 0.000 0.905 177 V CB 1.491 33.256 31.823 -0.097 0.000 0.997 177 V HN 1.133 nan 8.190 nan 0.000 0.436 178 I N 5.217 125.740 120.570 -0.079 0.000 2.499 178 I HA 0.768 4.938 4.170 -0.001 0.000 0.288 178 I C -0.913 175.224 176.117 0.034 0.000 1.048 178 I CA 0.083 61.393 61.300 0.016 0.000 1.062 178 I CB 1.979 40.052 38.000 0.122 0.000 1.238 178 I HN 0.816 nan 8.210 nan 0.000 0.426 179 T N 4.266 118.850 114.554 0.050 0.000 2.896 179 T HA 0.400 4.750 4.350 -0.001 0.000 0.297 179 T C 0.612 175.297 174.700 -0.026 0.000 1.108 179 T CA -0.526 61.574 62.100 0.001 0.000 1.004 179 T CB 2.110 70.976 68.868 -0.003 0.000 1.159 179 T HN 0.805 nan 8.240 nan 0.000 0.499 180 R N 1.706 122.127 120.500 -0.131 0.000 2.092 180 R HA 0.067 4.407 4.340 -0.001 0.000 0.231 180 R C 2.060 178.309 176.300 -0.086 0.000 1.119 180 R CA 2.080 58.013 56.100 -0.279 0.000 0.970 180 R CB -0.511 29.632 30.300 -0.263 0.000 0.864 180 R HN 0.606 nan 8.270 nan 0.000 0.440 181 K N 0.609 120.997 120.400 -0.020 0.000 1.969 181 K HA -0.120 4.199 4.320 -0.001 0.000 0.216 181 K C 1.089 177.738 176.600 0.082 0.000 1.048 181 K CA 2.424 58.727 56.287 0.027 0.000 0.948 181 K CB -0.329 32.179 32.500 0.013 0.000 0.726 181 K HN 0.215 nan 8.250 nan 0.000 0.442 182 D N -0.427 120.024 120.400 0.085 0.000 2.354 182 D HA 0.134 4.773 4.640 -0.001 0.000 0.209 182 D C 0.889 177.291 176.300 0.170 0.000 1.015 182 D CA 0.910 54.972 54.000 0.104 0.000 0.867 182 D CB 0.438 41.275 40.800 0.062 0.000 0.933 182 D HN 0.484 nan 8.370 nan 0.000 0.520 183 G N 1.238 110.200 108.800 0.270 0.000 2.632 183 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.224 183 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.224 183 G C -0.689 174.386 174.900 0.291 0.000 1.341 183 G CA -0.495 44.851 45.100 0.410 0.000 0.880 183 G HN 0.261 nan 8.290 nan 0.000 0.566 184 Y N 0.497 120.880 120.300 0.138 0.000 2.480 184 Y HA 0.498 5.047 4.550 -0.001 0.000 0.341 184 Y C 0.551 176.481 175.900 0.050 0.000 1.031 184 Y CA 0.069 58.219 58.100 0.085 0.000 1.295 184 Y CB 0.860 39.359 38.460 0.064 0.000 1.162 184 Y HN 1.182 nan 8.280 nan 0.000 0.523 185 V N 7.732 127.577 119.914 -0.116 0.000 2.483 185 V HA 0.388 4.507 4.120 -0.001 0.000 0.297 185 V C -1.127 174.833 176.094 -0.223 0.000 1.027 185 V CA -0.625 61.634 62.300 -0.069 0.000 0.855 185 V CB 1.644 33.457 31.823 -0.018 0.000 0.995 185 V HN 0.853 nan 8.190 nan 0.000 0.424 186 Q N 4.582 124.317 119.800 -0.107 0.000 2.296 186 Q HA 0.491 4.831 4.340 -0.001 0.000 0.257 186 Q C -0.875 175.090 176.000 -0.058 0.000 0.942 186 Q CA -0.776 54.961 55.803 -0.110 0.000 0.939 186 Q CB 1.430 30.178 28.738 0.017 0.000 1.198 186 Q HN 0.808 nan 8.270 nan 0.000 0.429 187 L N 6.480 127.659 121.223 -0.073 0.000 2.485 187 L HA 0.151 4.491 4.340 -0.001 0.000 0.275 187 L C -2.028 174.826 176.870 -0.027 0.000 1.207 187 L CA -0.870 53.943 54.840 -0.046 0.000 0.855 187 L CB -0.092 41.937 42.059 -0.049 0.000 1.114 187 L HN 0.599 nan 8.230 nan 0.000 0.485 188 P HA 0.030 nan 4.420 nan 0.000 0.271 188 P C 0.858 178.150 177.300 -0.012 0.000 1.226 188 P CA -0.029 63.065 63.100 -0.010 0.000 0.765 188 P CB 0.712 32.407 31.700 -0.007 0.000 0.835 189 T N 2.726 117.275 114.554 -0.010 0.000 2.624 189 T HA -0.300 4.050 4.350 -0.001 0.000 0.266 189 T C 1.265 175.959 174.700 -0.010 0.000 1.050 189 T CA 2.625 64.719 62.100 -0.010 0.000 1.163 189 T CB -0.938 67.926 68.868 -0.006 0.000 0.861 189 T HN 0.649 nan 8.240 nan 0.000 0.443 190 D N 0.053 120.449 120.400 -0.008 0.000 2.104 190 D HA -0.204 4.436 4.640 -0.001 0.000 0.194 190 D C 2.287 178.581 176.300 -0.010 0.000 0.994 190 D CA 1.583 55.578 54.000 -0.007 0.000 0.830 190 D CB -0.803 39.994 40.800 -0.005 0.000 0.959 190 D HN 0.578 nan 8.370 nan 0.000 0.452 191 Q N 0.023 119.817 119.800 -0.011 0.000 2.112 191 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 191 Q C 2.230 178.220 176.000 -0.016 0.000 0.987 191 Q CA 1.463 57.258 55.803 -0.013 0.000 0.858 191 Q CB -0.133 28.596 28.738 -0.015 0.000 0.905 191 Q HN 0.498 nan 8.270 nan 0.000 0.420 192 I N 0.892 121.452 120.570 -0.018 0.000 2.133 192 I HA -0.295 3.875 4.170 -0.001 0.000 0.238 192 I C 2.441 178.548 176.117 -0.017 0.000 1.074 192 I CA 1.716 63.004 61.300 -0.020 0.000 1.342 192 I CB -0.490 37.496 38.000 -0.023 0.000 1.053 192 I HN 0.378 nan 8.210 nan 0.000 0.404 193 E N 0.438 120.629 120.200 -0.014 0.000 2.209 193 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 193 E C 2.092 178.685 176.600 -0.011 0.000 0.993 193 E CA 1.538 57.931 56.400 -0.012 0.000 0.819 193 E CB -0.323 29.371 29.700 -0.009 0.000 0.745 193 E HN 0.375 nan 8.360 nan 0.000 0.477 194 S N 1.014 116.707 115.700 -0.011 0.000 2.343 194 S HA -0.160 4.309 4.470 -0.001 0.000 0.219 194 S C 2.138 176.731 174.600 -0.012 0.000 1.033 194 S CA 1.190 59.384 58.200 -0.011 0.000 1.014 194 S CB -0.213 62.981 63.200 -0.010 0.000 0.915 194 S HN 0.293 nan 8.310 nan 0.000 0.435 195 R N 0.237 120.729 120.500 -0.014 0.000 2.117 195 R HA -0.066 4.273 4.340 -0.001 0.000 0.243 195 R C 2.302 178.594 176.300 -0.014 0.000 1.143 195 R CA 1.758 57.849 56.100 -0.015 0.000 0.968 195 R CB -0.619 29.670 30.300 -0.018 0.000 0.863 195 R HN 0.516 nan 8.270 nan 0.000 0.444 196 I N 0.143 120.704 120.570 -0.014 0.000 2.099 196 I HA -0.373 3.797 4.170 -0.001 0.000 0.239 196 I C 2.817 178.927 176.117 -0.012 0.000 1.066 196 I CA 1.485 62.777 61.300 -0.014 0.000 1.324 196 I CB -0.423 37.569 38.000 -0.013 0.000 1.037 196 I HN 0.220 nan 8.210 nan 0.000 0.401 197 R N 1.696 122.190 120.500 -0.011 0.000 2.094 197 R HA -0.285 4.054 4.340 -0.001 0.000 0.239 197 R C 2.404 178.698 176.300 -0.010 0.000 1.137 197 R CA 2.436 58.530 56.100 -0.010 0.000 0.943 197 R CB -0.393 29.902 30.300 -0.009 0.000 0.850 197 R HN 0.293 nan 8.270 nan 0.000 0.433 198 K N 0.653 121.047 120.400 -0.010 0.000 2.044 198 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 198 K C 2.027 178.621 176.600 -0.011 0.000 1.049 198 K CA 1.882 58.163 56.287 -0.010 0.000 0.927 198 K CB -0.266 32.228 32.500 -0.011 0.000 0.713 198 K HN 0.336 nan 8.250 nan 0.000 0.443 199 L N 0.174 121.390 121.223 -0.012 0.000 2.551 199 L HA 0.021 4.361 4.340 -0.001 0.000 0.228 199 L C 1.201 178.064 176.870 -0.012 0.000 1.153 199 L CA 0.710 55.542 54.840 -0.012 0.000 0.851 199 L CB -0.306 41.745 42.059 -0.014 0.000 0.959 199 L HN 0.697 nan 8.230 nan 0.000 0.451 200 G N -0.259 108.534 108.800 -0.011 0.000 2.160 200 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.251 200 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.251 200 G C 0.064 174.957 174.900 -0.012 0.000 1.008 200 G CA 0.002 45.096 45.100 -0.011 0.000 0.724 200 G HN 0.111 nan 8.290 nan 0.000 0.514 201 L N -0.546 120.669 121.223 -0.013 0.000 2.744 201 L HA 0.866 5.206 4.340 -0.001 0.000 0.218 201 L C 1.010 177.871 176.870 -0.014 0.000 1.190 201 L CA -0.713 54.119 54.840 -0.014 0.000 0.869 201 L CB 0.603 42.653 42.059 -0.015 0.000 1.652 201 L HN 0.355 nan 8.230 nan 0.000 0.519 202 I N -0.336 120.225 120.570 -0.015 0.000 2.841 202 I HA 0.502 4.672 4.170 -0.001 0.000 0.298 202 I C -1.432 174.677 176.117 -0.014 0.000 1.304 202 I CA -0.639 60.652 61.300 -0.014 0.000 1.019 202 I CB 1.658 39.649 38.000 -0.015 0.000 1.282 202 I HN 0.511 nan 8.210 nan 0.000 0.432 203 L N 0.000 121.216 121.223 -0.011 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 203 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 203 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502