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 1qun_1_K DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKXXE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESAVKLXXX XXSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.753 174.900 -0.244 0.000 0.946 1 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 2 V N -0.098 119.604 119.914 -0.353 0.000 2.539 2 V HA 0.931 5.051 4.120 0.000 0.000 0.292 2 V C 0.194 176.213 176.094 -0.126 0.000 1.045 2 V CA -0.316 61.841 62.300 -0.239 0.000 0.945 2 V CB 1.219 32.885 31.823 -0.261 0.000 0.993 2 V HN 0.965 nan 8.190 nan 0.000 0.464 3 A N 4.719 127.495 122.820 -0.074 0.000 2.350 3 A HA 0.959 5.279 4.320 0.000 0.000 0.318 3 A C -0.673 176.897 177.584 -0.024 0.000 1.132 3 A CA -0.963 51.049 52.037 -0.042 0.000 0.811 3 A CB 1.472 20.455 19.000 -0.028 0.000 1.313 3 A HN 0.982 nan 8.150 nan 0.000 0.454 4 L N -0.240 120.974 121.223 -0.015 0.000 2.279 4 L HA 0.517 4.857 4.340 0.000 0.000 0.262 4 L C 1.784 178.652 176.870 -0.003 0.000 1.019 4 L CA -0.533 54.304 54.840 -0.006 0.000 0.823 4 L CB 1.714 43.767 42.059 -0.009 0.000 1.358 4 L HN 0.915 nan 8.230 nan 0.000 0.432 5 G N 0.357 109.158 108.800 0.000 0.000 2.513 5 G HA2 0.061 4.021 3.960 0.000 0.000 0.219 5 G HA3 0.061 4.021 3.960 0.000 0.000 0.219 5 G C 0.405 175.306 174.900 0.003 0.000 1.160 5 G CA 1.294 46.396 45.100 0.002 0.000 0.767 5 G HN 0.806 nan 8.290 nan 0.000 0.571 6 A N -2.460 120.358 122.820 -0.003 0.000 2.588 6 A HA 0.584 4.904 4.320 0.000 0.000 0.309 6 A C 0.890 178.465 177.584 -0.015 0.000 1.173 6 A CA 0.723 52.759 52.037 -0.003 0.000 0.631 6 A CB -0.262 18.740 19.000 0.004 0.000 1.364 6 A HN 0.508 nan 8.150 nan 0.000 0.526 7 T N -0.709 113.832 114.554 -0.021 0.000 3.169 7 T HA 0.418 4.768 4.350 0.000 0.000 0.250 7 T C 0.377 175.023 174.700 -0.090 0.000 1.111 7 T CA 0.628 62.706 62.100 -0.035 0.000 1.010 7 T CB -0.606 68.251 68.868 -0.019 0.000 0.984 7 T HN 1.272 nan 8.240 nan 0.000 0.537 8 R N -0.764 119.669 120.500 -0.111 0.000 2.825 8 R HA 0.447 4.787 4.340 0.000 0.000 0.274 8 R C -2.380 173.833 176.300 -0.146 0.000 1.026 8 R CA -0.690 55.288 56.100 -0.203 0.000 0.867 8 R CB 0.341 30.426 30.300 -0.357 0.000 1.268 8 R HN 0.043 nan 8.270 nan 0.000 0.491 9 V N 2.090 121.912 119.914 -0.154 0.000 2.769 9 V HA 0.634 4.754 4.120 0.000 0.000 0.312 9 V C 0.163 176.249 176.094 -0.014 0.000 1.058 9 V CA -1.027 61.248 62.300 -0.042 0.000 0.952 9 V CB 1.905 33.754 31.823 0.042 0.000 1.019 9 V HN 0.563 nan 8.190 nan 0.000 0.445 10 I N 2.359 122.964 120.570 0.059 0.000 2.569 10 I HA 0.402 4.572 4.170 0.000 0.000 0.296 10 I C -1.244 174.967 176.117 0.156 0.000 1.028 10 I CA -0.606 60.761 61.300 0.112 0.000 1.082 10 I CB 1.770 39.784 38.000 0.023 0.000 1.264 10 I HN 0.730 nan 8.210 nan 0.000 0.429 11 Y N 6.157 126.488 120.300 0.051 0.000 2.662 11 Y HA 0.415 4.965 4.550 0.000 0.000 0.358 11 Y C -2.446 173.386 175.900 -0.115 0.000 1.041 11 Y CA -2.088 56.002 58.100 -0.016 0.000 1.184 11 Y CB 1.243 39.739 38.460 0.060 0.000 1.114 11 Y HN 0.361 nan 8.280 nan 0.000 0.650 12 P HA 0.038 nan 4.420 nan 0.000 0.265 12 P C -0.367 176.774 177.300 -0.266 0.000 1.193 12 P CA 0.290 63.244 63.100 -0.245 0.000 0.765 12 P CB 0.726 32.308 31.700 -0.196 0.000 0.823 13 A N 3.642 126.353 122.820 -0.182 0.000 2.586 13 A HA 0.359 4.679 4.320 0.000 0.000 0.231 13 A C 1.634 179.188 177.584 -0.051 0.000 1.055 13 A CA 0.890 52.894 52.037 -0.056 0.000 0.756 13 A CB -1.298 17.689 19.000 -0.022 0.000 0.988 13 A HN 0.905 nan 8.150 nan 0.000 0.509 14 G N 0.176 108.985 108.800 0.015 0.000 2.176 14 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 14 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 14 G C 0.250 175.121 174.900 -0.049 0.000 0.979 14 G CA 0.542 45.638 45.100 -0.007 0.000 0.641 14 G HN 0.920 nan 8.290 nan 0.000 0.530 15 Q N -0.277 119.445 119.800 -0.130 0.000 2.230 15 Q HA 0.409 4.749 4.340 0.000 0.000 0.248 15 Q C 1.187 177.156 176.000 -0.051 0.000 0.915 15 Q CA -0.482 55.219 55.803 -0.170 0.000 0.900 15 Q CB 1.438 29.942 28.738 -0.390 0.000 1.229 15 Q HN 0.296 nan 8.270 nan 0.000 0.439 16 K N 0.894 121.276 120.400 -0.030 0.000 2.031 16 K HA -0.118 4.202 4.320 0.000 0.000 0.205 16 K C 0.003 176.636 176.600 0.055 0.000 1.049 16 K CA 1.218 57.516 56.287 0.018 0.000 0.939 16 K CB 0.443 32.942 32.500 -0.002 0.000 0.717 16 K HN 0.619 nan 8.250 nan 0.000 0.438 17 Q N -0.079 119.734 119.800 0.022 0.000 2.643 17 Q HA 0.226 4.566 4.340 0.000 0.000 0.225 17 Q C -0.962 175.047 176.000 0.014 0.000 0.786 17 Q CA -0.595 55.239 55.803 0.052 0.000 0.953 17 Q CB 0.949 29.694 28.738 0.012 0.000 1.517 17 Q HN -0.194 nan 8.270 nan 0.000 0.457 18 V N 1.888 121.832 119.914 0.050 0.000 3.441 18 V HA 0.263 4.383 4.120 0.000 0.000 0.300 18 V C 0.361 176.464 176.094 0.015 0.000 1.091 18 V CA 0.003 62.301 62.300 -0.005 0.000 1.099 18 V CB 1.080 32.906 31.823 0.005 0.000 1.138 18 V HN 0.914 nan 8.190 nan 0.000 0.471 19 Q N 1.328 121.127 119.800 -0.003 0.000 2.501 19 Q HA 0.807 5.147 4.340 0.000 0.000 0.288 19 Q C -1.861 174.135 176.000 -0.006 0.000 1.051 19 Q CA -0.873 54.924 55.803 -0.010 0.000 0.788 19 Q CB 2.571 31.294 28.738 -0.026 0.000 1.469 19 Q HN 0.654 nan 8.270 nan 0.000 0.416 20 L N 0.448 121.664 121.223 -0.011 0.000 2.466 20 L HA 0.865 5.205 4.340 0.000 0.000 0.258 20 L C -1.690 175.175 176.870 -0.009 0.000 0.973 20 L CA -0.355 54.482 54.840 -0.006 0.000 0.826 20 L CB 2.284 44.343 42.059 -0.000 0.000 1.372 20 L HN 0.885 nan 8.230 nan 0.000 0.409 21 A N 3.410 126.229 122.820 -0.002 0.000 2.354 21 A HA 0.680 5.000 4.320 0.000 0.000 0.269 21 A C -0.821 176.773 177.584 0.016 0.000 1.109 21 A CA -0.366 51.673 52.037 0.003 0.000 0.800 21 A CB 0.962 19.964 19.000 0.003 0.000 1.045 21 A HN 0.642 nan 8.150 nan 0.000 0.489 22 V N 2.815 122.751 119.914 0.036 0.000 2.357 22 V HA 0.393 4.513 4.120 0.000 0.000 0.281 22 V C 0.239 176.370 176.094 0.061 0.000 1.015 22 V CA 0.012 62.351 62.300 0.064 0.000 0.827 22 V CB 1.457 33.368 31.823 0.148 0.000 1.018 22 V HN 1.030 nan 8.190 nan 0.000 0.432 23 T N 2.812 117.381 114.554 0.025 0.000 2.801 23 T HA 0.281 4.631 4.350 0.000 0.000 0.306 23 T C 0.010 174.707 174.700 -0.005 0.000 1.020 23 T CA -0.597 61.515 62.100 0.020 0.000 0.948 23 T CB 0.512 69.388 68.868 0.014 0.000 0.962 23 T HN 0.475 nan 8.240 nan 0.000 0.465 24 N N 4.217 122.919 118.700 0.003 0.000 2.406 24 N HA 0.107 4.847 4.740 0.000 0.000 0.269 24 N C 0.528 176.047 175.510 0.015 0.000 1.210 24 N CA -0.204 52.832 53.050 -0.024 0.000 0.966 24 N CB 0.115 38.619 38.487 0.028 0.000 1.293 24 N HN 0.648 nan 8.380 nan 0.000 0.491 25 N N 1.473 120.173 118.700 -0.001 0.000 2.512 25 N HA -0.050 4.690 4.740 0.000 0.000 0.183 25 N C -0.182 175.357 175.510 0.049 0.000 1.073 25 N CA 0.356 53.419 53.050 0.021 0.000 0.911 25 N CB 0.027 38.518 38.487 0.008 0.000 0.964 25 N HN 0.560 nan 8.380 nan 0.000 0.447 26 D N -0.004 120.450 120.400 0.090 0.000 2.349 26 D HA -0.006 4.634 4.640 0.000 0.000 0.239 26 D C 1.319 177.674 176.300 0.091 0.000 1.315 26 D CA 0.254 54.329 54.000 0.125 0.000 0.937 26 D CB 0.580 41.530 40.800 0.249 0.000 1.133 26 D HN -0.070 nan 8.370 nan 0.000 0.489 27 E N -0.529 119.711 120.200 0.066 0.000 2.065 27 E HA 0.045 4.395 4.350 0.000 0.000 0.191 27 E C -0.036 176.587 176.600 0.039 0.000 0.960 27 E CA 0.447 56.874 56.400 0.044 0.000 0.824 27 E CB 0.061 29.779 29.700 0.031 0.000 0.793 27 E HN 0.553 nan 8.360 nan 0.000 0.459 28 N N 0.210 118.928 118.700 0.029 0.000 2.446 28 N HA 0.327 5.067 4.740 0.000 0.000 0.265 28 N C -1.438 174.060 175.510 -0.020 0.000 0.975 28 N CA -0.281 52.771 53.050 0.004 0.000 0.928 28 N CB 1.472 39.956 38.487 -0.006 0.000 1.160 28 N HN -0.008 nan 8.380 nan 0.000 0.495 29 S N 0.865 116.537 115.700 -0.047 0.000 2.639 29 S HA 0.106 4.576 4.470 0.000 0.000 0.319 29 S C -1.115 173.389 174.600 -0.161 0.000 0.991 29 S CA -0.909 57.198 58.200 -0.155 0.000 0.858 29 S CB 0.806 64.019 63.200 0.021 0.000 1.068 29 S HN 0.442 nan 8.310 nan 0.000 0.458 30 T N 3.515 117.910 114.554 -0.266 0.000 3.336 30 T HA 0.361 4.711 4.350 0.000 0.000 0.384 30 T C -0.859 173.732 174.700 -0.181 0.000 1.704 30 T CA -0.126 61.882 62.100 -0.153 0.000 1.334 30 T CB -0.663 68.138 68.868 -0.110 0.000 1.131 30 T HN 0.552 nan 8.240 nan 0.000 0.684 31 Y N 1.418 121.686 120.300 -0.054 0.000 2.309 31 Y HA 0.275 4.825 4.550 0.000 0.000 0.327 31 Y C 0.958 176.783 175.900 -0.125 0.000 1.172 31 Y CA -1.055 56.997 58.100 -0.079 0.000 1.280 31 Y CB 0.835 39.246 38.460 -0.081 0.000 1.234 31 Y HN 0.309 nan 8.280 nan 0.000 0.512 32 L N 5.624 126.871 121.223 0.040 0.000 2.928 32 L HA 0.202 4.542 4.340 0.000 0.000 0.236 32 L C -0.440 176.347 176.870 -0.139 0.000 1.290 32 L CA -0.246 54.563 54.840 -0.052 0.000 1.099 32 L CB -0.860 41.190 42.059 -0.016 0.000 1.437 32 L HN 0.628 nan 8.230 nan 0.000 0.493 33 I N 1.133 121.533 120.570 -0.284 0.000 3.435 33 I HA -0.249 3.921 4.170 0.000 0.000 0.354 33 I C 0.586 176.507 176.117 -0.327 0.000 1.211 33 I CA 1.205 62.233 61.300 -0.453 0.000 1.512 33 I CB -0.650 36.810 38.000 -0.899 0.000 1.295 33 I HN 0.534 nan 8.210 nan 0.000 0.472 34 Q N 4.866 124.668 119.800 0.004 0.000 2.353 34 Q HA 0.566 4.906 4.340 0.000 0.000 0.268 34 Q C -1.092 175.098 176.000 0.317 0.000 1.045 34 Q CA -0.418 55.512 55.803 0.211 0.000 0.811 34 Q CB 2.300 31.185 28.738 0.246 0.000 1.305 34 Q HN 0.779 nan 8.270 nan 0.000 0.447 35 S N 1.883 117.813 115.700 0.384 0.000 2.704 35 S HA 0.875 5.345 4.470 0.000 0.000 0.296 35 S C -1.831 173.046 174.600 0.461 0.000 1.138 35 S CA -0.483 57.887 58.200 0.285 0.000 0.875 35 S CB 1.412 64.738 63.200 0.211 0.000 1.151 35 S HN 0.676 nan 8.310 nan 0.000 0.500 36 W N -0.707 120.657 121.300 0.107 0.000 3.384 36 W HA 0.547 5.207 4.660 0.000 0.000 0.309 36 W C -2.739 173.850 176.519 0.116 0.000 1.107 36 W CA -0.895 56.510 57.345 0.099 0.000 1.088 36 W CB -0.434 29.075 29.460 0.081 0.000 1.382 36 W HN 0.459 nan 8.180 nan 0.000 0.564 37 V N 2.919 123.013 119.914 0.300 0.000 2.850 37 V HA 0.722 4.842 4.120 0.000 0.000 0.315 37 V C -0.153 176.166 176.094 0.374 0.000 1.064 37 V CA -0.714 61.723 62.300 0.229 0.000 0.979 37 V CB 1.702 33.638 31.823 0.188 0.000 1.039 37 V HN 0.567 nan 8.190 nan 0.000 0.452 38 E N 1.594 121.999 120.200 0.341 0.000 2.331 38 E HA 0.435 4.785 4.350 0.000 0.000 0.275 38 E C -1.084 175.649 176.600 0.221 0.000 0.895 38 E CA -0.963 55.625 56.400 0.313 0.000 0.753 38 E CB 1.793 31.678 29.700 0.310 0.000 1.216 38 E HN 0.692 nan 8.360 nan 0.000 0.434 39 N N 1.416 120.132 118.700 0.025 0.000 2.240 39 N HA -0.022 4.718 4.740 0.000 0.000 0.250 39 N C 0.958 176.279 175.510 -0.314 0.000 1.316 39 N CA 0.339 53.065 53.050 -0.539 0.000 0.894 39 N CB -0.005 38.226 38.487 -0.427 0.000 1.101 39 N HN 0.628 nan 8.380 nan 0.000 0.491 40 A N -1.607 120.959 122.820 -0.424 0.000 2.272 40 A HA -0.111 4.210 4.320 0.000 0.000 0.213 40 A C 0.185 177.759 177.584 -0.016 0.000 1.183 40 A CA 1.279 53.242 52.037 -0.122 0.000 0.719 40 A CB -0.659 18.261 19.000 -0.134 0.000 0.771 40 A HN 0.694 nan 8.150 nan 0.000 0.484 41 D N -0.947 119.428 120.400 -0.041 0.000 2.571 41 D HA 0.280 4.920 4.640 0.000 0.000 0.239 41 D C 0.848 177.133 176.300 -0.026 0.000 1.267 41 D CA 0.431 54.414 54.000 -0.027 0.000 0.823 41 D CB -0.351 40.433 40.800 -0.028 0.000 1.056 41 D HN 0.424 nan 8.370 nan 0.000 0.494 42 G N 1.906 110.703 108.800 -0.006 0.000 2.386 42 G HA2 -0.196 3.764 3.960 0.000 0.000 0.295 42 G HA3 -0.196 3.764 3.960 0.000 0.000 0.295 42 G C 0.225 175.155 174.900 0.049 0.000 0.979 42 G CA 0.657 45.769 45.100 0.019 0.000 1.193 42 G HN 0.527 nan 8.290 nan 0.000 0.508 43 V N -1.450 118.497 119.914 0.054 0.000 2.459 43 V HA 0.683 4.803 4.120 0.000 0.000 0.295 43 V C 0.630 176.783 176.094 0.099 0.000 1.029 43 V CA -1.513 60.818 62.300 0.051 0.000 0.874 43 V CB 1.327 33.162 31.823 0.019 0.000 0.985 43 V HN 0.337 nan 8.190 nan 0.000 0.438 44 K N 4.970 125.423 120.400 0.088 0.000 2.046 44 K HA 0.077 4.397 4.320 0.000 0.000 0.248 44 K C -0.116 176.540 176.600 0.092 0.000 1.123 44 K CA 0.193 56.542 56.287 0.103 0.000 1.145 44 K CB -0.303 32.189 32.500 -0.013 0.000 1.028 44 K HN 0.804 nan 8.250 nan 0.000 0.354 45 D N 0.831 121.313 120.400 0.137 0.000 2.387 45 D HA 0.150 4.790 4.640 0.000 0.000 0.251 45 D C 0.915 177.284 176.300 0.114 0.000 1.141 45 D CA -0.208 53.869 54.000 0.129 0.000 0.987 45 D CB 1.547 42.473 40.800 0.211 0.000 1.116 45 D HN 0.456 nan 8.370 nan 0.000 0.491 46 G N 1.073 109.923 108.800 0.084 0.000 2.796 46 G HA2 -0.076 3.884 3.960 0.000 0.000 0.210 46 G HA3 -0.076 3.884 3.960 0.000 0.000 0.210 46 G C 1.515 176.443 174.900 0.046 0.000 1.146 46 G CA 0.044 45.182 45.100 0.063 0.000 0.779 46 G HN 0.401 nan 8.290 nan 0.000 0.535 47 R N 0.018 120.525 120.500 0.012 0.000 2.196 47 R HA -0.124 4.216 4.340 0.000 0.000 0.244 47 R C 0.257 176.600 176.300 0.072 0.000 1.121 47 R CA 1.399 57.446 56.100 -0.087 0.000 0.930 47 R CB -0.421 29.641 30.300 -0.398 0.000 0.890 47 R HN 0.392 nan 8.270 nan 0.000 0.435 48 F N -0.673 119.105 119.950 -0.287 0.000 2.469 48 F HA 0.388 4.915 4.527 0.000 0.000 0.332 48 F C -0.219 175.514 175.800 -0.113 0.000 1.103 48 F CA -1.530 56.307 58.000 -0.272 0.000 0.979 48 F CB 1.461 40.236 39.000 -0.376 0.000 1.137 48 F HN -0.107 nan 8.300 nan 0.000 0.463 49 I N 2.992 123.604 120.570 0.071 0.000 2.412 49 I HA 0.347 4.517 4.170 0.000 0.000 0.296 49 I C -0.510 175.641 176.117 0.056 0.000 0.987 49 I CA -0.605 60.737 61.300 0.071 0.000 1.180 49 I CB 1.886 39.914 38.000 0.048 0.000 1.340 49 I HN 0.179 nan 8.210 nan 0.000 0.455 50 V N 5.273 125.239 119.914 0.087 0.000 2.435 50 V HA 0.654 4.774 4.120 0.000 0.000 0.290 50 V C -0.212 175.917 176.094 0.060 0.000 1.030 50 V CA -0.229 62.115 62.300 0.073 0.000 0.881 50 V CB 1.877 33.764 31.823 0.107 0.000 0.983 50 V HN 0.804 nan 8.190 nan 0.000 0.445 51 T N 6.632 121.193 114.554 0.012 0.000 2.933 51 T HA 0.443 4.793 4.350 0.000 0.000 0.305 51 T C -2.932 171.706 174.700 -0.104 0.000 1.092 51 T CA -0.904 61.185 62.100 -0.019 0.000 1.008 51 T CB 2.492 71.351 68.868 -0.015 0.000 1.102 51 T HN 0.493 nan 8.240 nan 0.000 0.469 52 P HA 0.227 nan 4.420 nan 0.000 0.276 52 P C -2.109 175.213 177.300 0.037 0.000 1.230 52 P CA -1.332 61.717 63.100 -0.085 0.000 0.776 52 P CB 1.053 32.669 31.700 -0.139 0.000 0.888 53 P HA -0.002 nan 4.420 nan 0.000 0.217 53 P C 0.265 177.751 177.300 0.310 0.000 1.154 53 P CA 1.058 64.284 63.100 0.209 0.000 0.841 53 P CB 0.413 32.202 31.700 0.148 0.000 0.788 54 L N -0.220 121.185 121.223 0.303 0.000 2.404 54 L HA 0.402 4.742 4.340 0.000 0.000 0.272 54 L C -0.056 177.021 176.870 0.345 0.000 0.980 54 L CA -1.095 53.907 54.840 0.271 0.000 0.836 54 L CB 1.063 43.206 42.059 0.141 0.000 1.238 54 L HN -0.087 nan 8.230 nan 0.000 0.408 55 F N 2.709 122.696 119.950 0.062 0.000 3.162 55 F HA 1.015 5.542 4.527 0.000 0.000 0.171 55 F C -0.274 175.560 175.800 0.057 0.000 1.616 55 F CA -0.528 57.503 58.000 0.052 0.000 0.939 55 F CB 0.614 39.642 39.000 0.047 0.000 1.924 55 F HN 0.453 nan 8.300 nan 0.000 0.267 56 A N 0.975 123.838 122.820 0.072 0.000 2.530 56 A HA 0.642 4.962 4.320 0.000 0.000 0.297 56 A C -1.575 176.061 177.584 0.086 0.000 1.059 56 A CA -0.645 51.401 52.037 0.015 0.000 0.782 56 A CB 1.163 20.217 19.000 0.090 0.000 1.301 56 A HN 0.550 nan 8.150 nan 0.000 0.394 57 M N 3.845 123.462 119.600 0.028 0.000 2.007 57 M HA 0.324 4.804 4.480 0.000 0.000 0.285 57 M C 0.111 176.481 176.300 0.116 0.000 0.893 57 M CA -0.388 54.968 55.300 0.094 0.000 0.925 57 M CB 1.180 33.834 32.600 0.089 0.000 1.568 57 M HN 0.760 nan 8.290 nan 0.000 0.414 58 K N 0.881 121.333 120.400 0.087 0.000 2.128 58 K HA 0.229 4.549 4.320 0.000 0.000 0.202 58 K C 1.248 177.890 176.600 0.070 0.000 1.050 58 K CA 0.900 57.224 56.287 0.062 0.000 0.966 58 K CB 0.724 33.248 32.500 0.041 0.000 0.759 58 K HN 0.788 nan 8.250 nan 0.000 0.454 59 G N 0.735 109.579 108.800 0.073 0.000 3.175 59 G HA2 0.148 4.108 3.960 0.000 0.000 0.153 59 G HA3 0.148 4.108 3.960 0.000 0.000 0.153 59 G C -0.639 174.304 174.900 0.070 0.000 1.216 59 G CA -0.342 44.796 45.100 0.064 0.000 0.943 59 G HN 0.011 nan 8.290 nan 0.000 0.611 60 K N 0.875 121.307 120.400 0.053 0.000 2.994 60 K HA 0.192 4.512 4.320 0.000 0.000 0.231 60 K C 0.936 177.561 176.600 0.041 0.000 1.174 60 K CA -0.266 56.049 56.287 0.046 0.000 1.221 60 K CB -0.401 32.121 32.500 0.038 0.000 1.166 60 K HN 0.468 nan 8.250 nan 0.000 0.453 61 K N 0.018 120.447 120.400 0.049 0.000 2.863 61 K HA 0.108 4.428 4.320 0.000 0.000 0.304 61 K C -0.462 176.167 176.600 0.047 0.000 1.015 61 K CA -0.536 55.780 56.287 0.047 0.000 1.093 61 K CB 0.336 32.870 32.500 0.056 0.000 1.345 61 K HN 0.127 nan 8.250 nan 0.000 0.500 62 E N 0.417 120.648 120.200 0.052 0.000 2.721 62 E HA 0.125 4.475 4.350 0.000 0.000 0.392 62 E C -1.515 175.115 176.600 0.050 0.000 1.068 62 E CA -0.173 56.256 56.400 0.048 0.000 0.744 62 E CB 0.068 29.786 29.700 0.029 0.000 1.593 62 E HN 0.654 nan 8.360 nan 0.000 0.382 63 N N 0.670 119.420 118.700 0.084 0.000 2.263 63 N HA 0.194 4.934 4.740 0.000 0.000 0.239 63 N C -0.329 175.180 175.510 -0.002 0.000 1.317 63 N CA 0.876 53.961 53.050 0.058 0.000 0.909 63 N CB 0.738 39.303 38.487 0.129 0.000 1.171 63 N HN 0.455 nan 8.380 nan 0.000 0.492 64 T N -0.930 113.573 114.554 -0.084 0.000 2.812 64 T HA 0.471 4.821 4.350 0.000 0.000 0.282 64 T C -0.626 173.957 174.700 -0.195 0.000 0.990 64 T CA -0.826 61.213 62.100 -0.102 0.000 0.960 64 T CB 0.486 69.309 68.868 -0.077 0.000 0.948 64 T HN 0.178 nan 8.240 nan 0.000 0.438 65 L N 3.696 124.837 121.223 -0.135 0.000 2.317 65 L HA 0.688 5.028 4.340 0.000 0.000 0.281 65 L C 0.043 176.865 176.870 -0.081 0.000 1.024 65 L CA -1.073 53.679 54.840 -0.147 0.000 0.810 65 L CB 1.439 43.456 42.059 -0.070 0.000 1.240 65 L HN 0.662 nan 8.230 nan 0.000 0.427 66 R N 4.839 125.296 120.500 -0.072 0.000 2.628 66 R HA 0.559 4.899 4.340 0.000 0.000 0.288 66 R C -1.240 175.051 176.300 -0.015 0.000 0.980 66 R CA -0.720 55.359 56.100 -0.035 0.000 0.891 66 R CB 2.121 32.398 30.300 -0.038 0.000 1.188 66 R HN 0.493 nan 8.270 nan 0.000 0.450 67 I N 3.844 124.416 120.570 0.004 0.000 2.359 67 I HA 0.193 4.363 4.170 0.000 0.000 0.284 67 I C 1.126 177.204 176.117 -0.065 0.000 1.018 67 I CA -0.376 60.911 61.300 -0.021 0.000 1.173 67 I CB 1.153 39.142 38.000 -0.018 0.000 1.326 67 I HN 0.389 nan 8.210 nan 0.000 0.462 68 L N 4.007 125.179 121.223 -0.085 0.000 2.362 68 L HA 0.221 4.561 4.340 0.000 0.000 0.200 68 L C 0.094 176.802 176.870 -0.270 0.000 1.229 68 L CA 1.005 55.792 54.840 -0.087 0.000 2.770 68 L CB 0.138 42.175 42.059 -0.037 0.000 2.643 68 L HN 0.682 nan 8.230 nan 0.000 1.032 69 D N -3.216 117.054 120.400 -0.215 0.000 3.088 69 D HA 0.394 5.034 4.640 0.000 0.000 0.275 69 D C -1.266 174.993 176.300 -0.069 0.000 1.045 69 D CA 0.184 54.016 54.000 -0.281 0.000 0.729 69 D CB 0.609 41.280 40.800 -0.213 0.000 1.808 69 D HN 0.596 nan 8.370 nan 0.000 0.467 70 A N 1.093 123.899 122.820 -0.023 0.000 2.268 70 A HA 0.401 4.721 4.320 0.000 0.000 0.224 70 A C -0.291 177.292 177.584 -0.001 0.000 2.862 70 A CA 0.364 52.402 52.037 0.002 0.000 1.769 70 A CB -1.042 17.963 19.000 0.008 0.000 0.244 70 A HN 0.811 nan 8.150 nan 0.000 0.706 71 T N -1.744 112.796 114.554 -0.024 0.000 2.930 71 T HA 0.514 4.864 4.350 0.000 0.000 0.290 71 T C -0.027 174.671 174.700 -0.002 0.000 1.052 71 T CA -0.883 61.209 62.100 -0.013 0.000 1.017 71 T CB 1.035 69.869 68.868 -0.058 0.000 1.137 71 T HN 0.294 nan 8.240 nan 0.000 0.511 72 N N 2.842 121.548 118.700 0.010 0.000 2.256 72 N HA -0.091 4.649 4.740 0.000 0.000 0.277 72 N C 0.279 175.797 175.510 0.014 0.000 1.362 72 N CA 0.091 53.151 53.050 0.017 0.000 0.861 72 N CB 0.136 38.633 38.487 0.017 0.000 1.136 72 N HN 0.625 nan 8.380 nan 0.000 0.492 73 N N 3.020 121.736 118.700 0.026 0.000 2.417 73 N HA -0.090 4.650 4.740 0.000 0.000 0.272 73 N C -0.355 175.168 175.510 0.021 0.000 1.304 73 N CA 0.203 53.267 53.050 0.022 0.000 0.906 73 N CB 0.502 39.030 38.487 0.067 0.000 1.135 73 N HN 0.608 nan 8.380 nan 0.000 0.483 74 Q N 1.653 121.456 119.800 0.005 0.000 2.112 74 Q HA 0.319 4.659 4.340 0.000 0.000 0.222 74 Q C -0.700 175.305 176.000 0.007 0.000 0.798 74 Q CA -0.139 55.670 55.803 0.010 0.000 1.060 74 Q CB 0.817 29.561 28.738 0.009 0.000 1.184 74 Q HN 0.595 nan 8.270 nan 0.000 0.475 75 L N 1.062 122.279 121.223 -0.011 0.000 2.330 75 L HA 0.523 4.863 4.340 0.000 0.000 0.271 75 L C -2.136 174.789 176.870 0.091 0.000 1.013 75 L CA -2.409 52.428 54.840 -0.004 0.000 0.816 75 L CB 0.858 42.813 42.059 -0.173 0.000 1.287 75 L HN -0.148 nan 8.230 nan 0.000 0.435 76 P HA -0.113 nan 4.420 nan 0.000 0.252 76 P C -0.091 177.287 177.300 0.131 0.000 1.136 76 P CA 0.372 63.531 63.100 0.098 0.000 0.778 76 P CB 0.244 31.997 31.700 0.088 0.000 0.722 77 Q N 2.134 121.987 119.800 0.088 0.000 2.472 77 Q HA -0.095 4.245 4.340 0.000 0.000 0.208 77 Q C 1.119 177.133 176.000 0.024 0.000 0.958 77 Q CA 1.109 56.958 55.803 0.077 0.000 0.932 77 Q CB 0.075 28.848 28.738 0.058 0.000 1.007 77 Q HN 0.638 nan 8.270 nan 0.000 0.508 78 D N -0.343 120.056 120.400 -0.001 0.000 2.366 78 D HA -0.031 4.609 4.640 0.000 0.000 0.205 78 D C 0.708 176.945 176.300 -0.105 0.000 1.022 78 D CA 0.101 54.070 54.000 -0.053 0.000 0.868 78 D CB 0.391 41.160 40.800 -0.052 0.000 0.953 78 D HN 0.181 nan 8.370 nan 0.000 0.514 79 R N -0.270 120.184 120.500 -0.077 0.000 2.869 79 R HA 0.552 4.892 4.340 0.000 0.000 0.263 79 R C -0.735 175.533 176.300 -0.052 0.000 1.066 79 R CA -0.852 55.165 56.100 -0.139 0.000 0.960 79 R CB 1.240 31.456 30.300 -0.141 0.000 1.221 79 R HN -0.236 nan 8.270 nan 0.000 0.474 80 E N 0.717 120.866 120.200 -0.086 0.000 2.374 80 E HA 0.220 4.570 4.350 0.000 0.000 0.260 80 E C -0.387 176.355 176.600 0.236 0.000 1.101 80 E CA -0.260 56.199 56.400 0.097 0.000 0.907 80 E CB 1.470 31.220 29.700 0.082 0.000 1.014 80 E HN 0.424 nan 8.360 nan 0.000 0.427 81 S N 0.343 116.301 115.700 0.430 0.000 2.521 81 S HA 0.604 5.074 4.470 0.000 0.000 0.278 81 S C -0.875 173.966 174.600 0.401 0.000 1.140 81 S CA -0.713 57.735 58.200 0.414 0.000 1.028 81 S CB 0.603 64.071 63.200 0.448 0.000 1.203 81 S HN 0.394 nan 8.310 nan 0.000 0.491 82 L N 0.384 121.702 121.223 0.158 0.000 2.710 82 L HA 0.640 4.980 4.340 0.000 0.000 0.262 82 L C -2.126 174.523 176.870 -0.368 0.000 0.940 82 L CA -0.155 54.619 54.840 -0.110 0.000 0.944 82 L CB 0.307 42.003 42.059 -0.605 0.000 1.348 82 L HN 0.476 nan 8.230 nan 0.000 0.425 83 F N 2.762 122.553 119.950 -0.266 0.000 2.579 83 F HA 0.793 5.320 4.527 0.000 0.000 0.324 83 F C -0.940 174.640 175.800 -0.367 0.000 1.058 83 F CA 0.039 57.885 58.000 -0.256 0.000 0.944 83 F CB 2.108 40.869 39.000 -0.398 0.000 1.245 83 F HN 0.443 nan 8.300 nan 0.000 0.477 84 W N 3.393 124.728 121.300 0.058 0.000 2.600 84 W HA 0.534 5.194 4.660 0.000 0.000 0.325 84 W C -0.620 175.869 176.519 -0.049 0.000 1.034 84 W CA -0.755 56.580 57.345 -0.017 0.000 1.226 84 W CB 1.224 30.648 29.460 -0.059 0.000 1.379 84 W HN 0.026 nan 8.180 nan 0.000 0.466 85 M N 3.396 123.059 119.600 0.105 0.000 2.217 85 M HA 0.087 4.567 4.480 0.000 0.000 0.352 85 M C -0.652 175.558 176.300 -0.150 0.000 1.376 85 M CA 0.419 55.712 55.300 -0.012 0.000 1.107 85 M CB -0.021 32.571 32.600 -0.015 0.000 1.723 85 M HN 0.505 nan 8.290 nan 0.000 0.461 86 N N 2.846 121.291 118.700 -0.425 0.000 2.518 86 N HA 0.338 5.078 4.740 0.000 0.000 0.254 86 N C -1.118 174.026 175.510 -0.610 0.000 0.979 86 N CA -0.443 52.148 53.050 -0.765 0.000 0.930 86 N CB 1.561 38.836 38.487 -2.019 0.000 1.152 86 N HN 0.297 nan 8.380 nan 0.000 0.505 87 V N 2.647 122.370 119.914 -0.318 0.000 2.270 87 V HA 0.190 4.310 4.120 0.000 0.000 0.263 87 V C 0.322 176.350 176.094 -0.110 0.000 1.066 87 V CA -0.593 61.617 62.300 -0.149 0.000 0.857 87 V CB 0.123 31.907 31.823 -0.065 0.000 1.099 87 V HN 0.527 nan 8.190 nan 0.000 0.476 88 K N 3.660 124.038 120.400 -0.038 0.000 2.312 88 K HA 0.586 4.906 4.320 0.000 0.000 0.287 88 K C 0.292 176.913 176.600 0.035 0.000 1.062 88 K CA -0.143 56.188 56.287 0.073 0.000 0.934 88 K CB 0.843 33.514 32.500 0.284 0.000 1.027 88 K HN 0.741 nan 8.250 nan 0.000 0.478 89 A N 6.421 129.241 122.820 -0.000 0.000 2.366 89 A HA 0.299 4.619 4.320 0.000 0.000 0.322 89 A C -0.101 177.550 177.584 0.112 0.000 1.397 89 A CA -0.622 51.399 52.037 -0.026 0.000 0.984 89 A CB -0.190 18.693 19.000 -0.195 0.000 1.149 89 A HN 0.800 nan 8.150 nan 0.000 0.540 90 I N 4.970 125.619 120.570 0.133 0.000 2.575 90 I HA 0.256 4.426 4.170 0.000 0.000 0.285 90 I C -1.827 174.408 176.117 0.196 0.000 1.085 90 I CA -1.338 60.042 61.300 0.134 0.000 1.403 90 I CB 1.885 39.926 38.000 0.068 0.000 1.409 90 I HN 0.494 nan 8.210 nan 0.000 0.557 91 P HA 0.293 nan 4.420 nan 0.000 0.295 91 P C -0.950 176.302 177.300 -0.080 0.000 1.319 91 P CA -0.527 62.556 63.100 -0.030 0.000 0.940 91 P CB 2.225 33.944 31.700 0.031 0.000 1.192 92 S N 0.575 116.182 115.700 -0.154 0.000 2.671 92 S HA 0.419 4.889 4.470 0.000 0.000 0.272 92 S C 0.773 175.336 174.600 -0.062 0.000 1.174 92 S CA -0.638 57.505 58.200 -0.096 0.000 1.004 92 S CB -0.071 63.056 63.200 -0.122 0.000 1.077 92 S HN 0.392 nan 8.310 nan 0.000 0.553 93 M N 3.498 123.070 119.600 -0.047 0.000 3.011 93 M HA 0.073 4.553 4.480 0.000 0.000 0.292 93 M C -0.367 175.914 176.300 -0.032 0.000 1.440 93 M CA -0.119 55.161 55.300 -0.032 0.000 1.552 93 M CB -0.842 31.744 32.600 -0.024 0.000 1.187 93 M HN 0.594 nan 8.290 nan 0.000 0.520 94 D N 1.847 122.228 120.400 -0.033 0.000 2.518 94 D HA -0.112 4.528 4.640 0.000 0.000 0.270 94 D C 0.461 176.748 176.300 -0.021 0.000 1.338 94 D CA 0.149 54.132 54.000 -0.028 0.000 0.983 94 D CB 0.588 41.373 40.800 -0.025 0.000 1.126 94 D HN 0.208 nan 8.370 nan 0.000 0.543 95 K N 1.124 121.512 120.400 -0.020 0.000 2.589 95 K HA -0.072 4.248 4.320 0.000 0.000 0.195 95 K C 1.340 177.933 176.600 -0.013 0.000 1.040 95 K CA 0.230 56.507 56.287 -0.016 0.000 0.950 95 K CB -0.161 32.329 32.500 -0.015 0.000 0.781 95 K HN 0.251 nan 8.250 nan 0.000 0.486 96 S N 1.126 116.818 115.700 -0.013 0.000 2.805 96 S HA -0.037 4.433 4.470 0.000 0.000 0.230 96 S C -0.208 174.387 174.600 -0.009 0.000 0.968 96 S CA 0.351 58.545 58.200 -0.010 0.000 0.976 96 S CB -0.617 62.577 63.200 -0.011 0.000 0.787 96 S HN 0.408 nan 8.310 nan 0.000 0.533 101 N N 0.886 119.585 118.700 -0.002 0.000 4.976 101 N HA -0.074 4.666 4.740 0.000 0.000 0.294 101 N C -1.485 174.024 175.510 -0.001 0.000 0.780 101 N CA 0.470 53.519 53.050 -0.002 0.000 0.693 101 N CB -0.097 38.389 38.487 -0.001 0.000 1.699 101 N HN 0.548 nan 8.380 nan 0.000 0.666 102 T N -1.485 113.068 114.554 -0.001 0.000 2.888 102 T HA 0.761 5.111 4.350 0.000 0.000 0.288 102 T C -0.869 173.832 174.700 0.001 0.000 1.063 102 T CA -0.887 61.213 62.100 -0.000 0.000 1.010 102 T CB 2.270 71.137 68.868 -0.001 0.000 1.214 102 T HN 0.210 nan 8.240 nan 0.000 0.533 103 L N 1.558 122.783 121.223 0.002 0.000 2.401 103 L HA 0.463 4.803 4.340 0.000 0.000 0.263 103 L C -0.170 176.703 176.870 0.006 0.000 1.004 103 L CA -0.475 54.367 54.840 0.004 0.000 0.881 103 L CB 1.331 43.393 42.059 0.005 0.000 1.219 103 L HN 0.895 nan 8.230 nan 0.000 0.441 104 Q N 4.779 124.583 119.800 0.007 0.000 2.294 104 Q HA 0.563 4.903 4.340 0.000 0.000 0.257 104 Q C -1.379 174.630 176.000 0.015 0.000 0.955 104 Q CA -0.456 55.353 55.803 0.010 0.000 0.936 104 Q CB 0.840 29.583 28.738 0.007 0.000 1.188 104 Q HN 0.817 nan 8.270 nan 0.000 0.420 105 L N 2.327 123.562 121.223 0.021 0.000 2.347 105 L HA 0.979 5.319 4.340 0.000 0.000 0.268 105 L C -0.588 176.305 176.870 0.038 0.000 1.019 105 L CA -1.213 53.643 54.840 0.027 0.000 0.806 105 L CB 1.583 43.657 42.059 0.025 0.000 1.339 105 L HN 0.700 nan 8.230 nan 0.000 0.463 106 A N 0.955 123.802 122.820 0.045 0.000 2.511 106 A HA 0.563 4.883 4.320 0.000 0.000 0.292 106 A C -1.193 176.424 177.584 0.055 0.000 1.045 106 A CA -0.440 51.634 52.037 0.061 0.000 0.870 106 A CB 0.621 19.660 19.000 0.065 0.000 1.361 106 A HN 0.393 nan 8.150 nan 0.000 0.396 107 I N 3.175 123.775 120.570 0.050 0.000 2.416 107 I HA 0.349 4.519 4.170 0.000 0.000 0.288 107 I C 0.123 176.249 176.117 0.015 0.000 1.051 107 I CA -0.094 61.221 61.300 0.025 0.000 1.375 107 I CB 0.257 38.263 38.000 0.010 0.000 1.407 107 I HN 0.488 nan 8.210 nan 0.000 0.516 108 I N 4.646 125.221 120.570 0.009 0.000 2.603 108 I HA 0.325 4.495 4.170 0.000 0.000 0.300 108 I C 0.150 176.244 176.117 -0.039 0.000 1.017 108 I CA -0.373 60.921 61.300 -0.011 0.000 1.098 108 I CB 2.047 40.057 38.000 0.016 0.000 1.279 108 I HN 0.432 nan 8.210 nan 0.000 0.437 109 S N 4.993 120.653 115.700 -0.066 0.000 2.498 109 S HA 0.545 5.015 4.470 0.000 0.000 0.317 109 S C -0.604 173.952 174.600 -0.073 0.000 1.090 109 S CA -0.648 57.519 58.200 -0.056 0.000 1.089 109 S CB 1.210 64.381 63.200 -0.048 0.000 0.997 109 S HN 0.536 nan 8.310 nan 0.000 0.470 110 R N 3.723 124.207 120.500 -0.026 0.000 2.502 110 R HA 0.591 4.931 4.340 0.000 0.000 0.298 110 R C -1.164 175.245 176.300 0.182 0.000 1.018 110 R CA -0.555 55.562 56.100 0.029 0.000 0.899 110 R CB 0.516 30.804 30.300 -0.021 0.000 1.181 110 R HN 0.775 nan 8.270 nan 0.000 0.444 111 I N -0.244 120.433 120.570 0.177 0.000 2.846 111 I HA 0.559 4.729 4.170 0.000 0.000 0.307 111 I C -0.759 175.296 176.117 -0.103 0.000 1.053 111 I CA -1.311 60.047 61.300 0.097 0.000 1.050 111 I CB 2.076 40.062 38.000 -0.022 0.000 1.239 111 I HN 0.385 nan 8.210 nan 0.000 0.439 112 K N 3.292 123.404 120.400 -0.479 0.000 2.416 112 K HA 0.295 4.615 4.320 0.000 0.000 0.283 112 K C -0.919 175.303 176.600 -0.629 0.000 1.037 112 K CA -0.315 55.391 56.287 -0.969 0.000 0.995 112 K CB 0.631 32.412 32.500 -1.198 0.000 0.938 112 K HN 0.350 nan 8.250 nan 0.000 0.475 113 L N 5.574 126.534 121.223 -0.440 0.000 2.277 113 L HA 0.241 4.581 4.340 0.000 0.000 0.284 113 L C -1.403 175.565 176.870 0.164 0.000 1.028 113 L CA -0.308 54.494 54.840 -0.063 0.000 0.835 113 L CB 0.072 42.215 42.059 0.139 0.000 1.215 113 L HN 0.587 nan 8.230 nan 0.000 0.425 114 Y N 5.448 125.806 120.300 0.097 0.000 2.595 114 Y HA 0.125 4.675 4.550 0.000 0.000 0.336 114 Y C -0.274 175.811 175.900 0.308 0.000 0.996 114 Y CA -1.143 57.052 58.100 0.158 0.000 1.260 114 Y CB 0.855 39.369 38.460 0.089 0.000 1.108 114 Y HN 0.530 nan 8.280 nan 0.000 0.509 115 Y N 5.262 125.835 120.300 0.454 0.000 2.620 115 Y HA 0.127 4.677 4.550 0.000 0.000 0.330 115 Y C -0.201 175.894 175.900 0.325 0.000 1.186 115 Y CA -0.302 58.067 58.100 0.448 0.000 1.467 115 Y CB 0.412 39.133 38.460 0.436 0.000 1.262 115 Y HN 0.502 nan 8.280 nan 0.000 0.550 116 R N 8.988 129.220 120.500 -0.446 0.000 2.467 116 R HA 0.355 4.695 4.340 0.000 0.000 0.299 116 R C -2.963 173.100 176.300 -0.395 0.000 1.120 116 R CA -2.295 53.631 56.100 -0.291 0.000 0.940 116 R CB 1.090 31.385 30.300 -0.008 0.000 1.161 116 R HN 0.464 nan 8.270 nan 0.000 0.506 117 P HA -0.025 nan 4.420 nan 0.000 0.262 117 P C -0.498 176.752 177.300 -0.083 0.000 1.182 117 P CA 0.176 63.175 63.100 -0.169 0.000 0.761 117 P CB 0.923 32.596 31.700 -0.044 0.000 0.795 118 A N 3.934 126.721 122.820 -0.056 0.000 2.386 118 A HA 0.210 4.530 4.320 0.000 0.000 0.248 118 A C 0.794 178.370 177.584 -0.014 0.000 1.082 118 A CA -0.129 51.889 52.037 -0.031 0.000 0.789 118 A CB -0.333 18.650 19.000 -0.028 0.000 1.025 118 A HN 0.632 nan 8.150 nan 0.000 0.490 119 K N -0.675 119.721 120.400 -0.006 0.000 3.338 119 K HA -0.118 4.202 4.320 0.000 0.000 0.292 119 K C -0.404 176.192 176.600 -0.007 0.000 1.268 119 K CA 0.287 56.572 56.287 -0.003 0.000 0.853 119 K CB -1.750 30.748 32.500 -0.003 0.000 1.342 119 K HN 0.679 nan 8.250 nan 0.000 0.501 120 L N 0.097 121.319 121.223 -0.001 0.000 2.483 120 L HA -0.003 4.337 4.340 0.000 0.000 0.275 120 L C 1.882 178.745 176.870 -0.013 0.000 1.220 120 L CA 0.835 55.660 54.840 -0.025 0.000 0.833 120 L CB 0.561 42.605 42.059 -0.025 0.000 1.102 120 L HN 0.364 nan 8.230 nan 0.000 0.490 121 A N 3.606 126.399 122.820 -0.045 0.000 1.929 121 A HA -0.006 4.314 4.320 0.000 0.000 0.216 121 A C 0.489 178.072 177.584 -0.001 0.000 1.176 121 A CA 0.960 52.981 52.037 -0.027 0.000 0.628 121 A CB -0.058 18.915 19.000 -0.046 0.000 0.816 121 A HN 0.482 nan 8.150 nan 0.000 0.444 122 L N 0.050 121.280 121.223 0.012 0.000 2.342 122 L HA 0.580 4.920 4.340 0.000 0.000 0.271 122 L C -2.639 174.332 176.870 0.169 0.000 1.008 122 L CA -2.271 52.611 54.840 0.069 0.000 0.818 122 L CB 2.041 44.131 42.059 0.051 0.000 1.296 122 L HN -0.054 nan 8.230 nan 0.000 0.427 123 P HA 0.341 nan 4.420 nan 0.000 0.285 123 P C -2.441 174.908 177.300 0.082 0.000 1.259 123 P CA -1.638 61.525 63.100 0.105 0.000 0.794 123 P CB 0.665 32.395 31.700 0.050 0.000 0.940 124 P HA -0.202 nan 4.420 nan 0.000 0.217 124 P C 0.914 178.103 177.300 -0.186 0.000 1.148 124 P CA 1.484 64.346 63.100 -0.397 0.000 0.828 124 P CB -0.066 31.254 31.700 -0.632 0.000 0.783 125 D N -0.134 120.217 120.400 -0.081 0.000 2.219 125 D HA -0.171 4.469 4.640 0.000 0.000 0.205 125 D C 1.322 177.623 176.300 0.002 0.000 0.970 125 D CA 0.780 54.763 54.000 -0.029 0.000 0.851 125 D CB -0.630 40.171 40.800 0.002 0.000 0.943 125 D HN 0.251 nan 8.370 nan 0.000 0.488 126 Q N -0.394 119.418 119.800 0.020 0.000 2.404 126 Q HA 0.485 4.825 4.340 0.000 0.000 0.368 126 Q C 0.424 176.462 176.000 0.064 0.000 0.939 126 Q CA -0.271 55.556 55.803 0.041 0.000 1.099 126 Q CB 0.583 29.345 28.738 0.040 0.000 1.284 126 Q HN 0.274 nan 8.270 nan 0.000 0.421 127 A N -0.845 122.016 122.820 0.069 0.000 2.167 127 A HA 0.385 4.705 4.320 0.000 0.000 0.208 127 A C 1.721 179.360 177.584 0.090 0.000 1.198 127 A CA 0.687 52.787 52.037 0.105 0.000 0.863 127 A CB 0.218 19.335 19.000 0.196 0.000 0.904 127 A HN 0.451 nan 8.150 nan 0.000 0.484 128 A N 0.635 123.510 122.820 0.092 0.000 2.167 128 A HA 0.066 4.386 4.320 0.000 0.000 0.214 128 A C 1.484 179.195 177.584 0.211 0.000 1.151 128 A CA 1.293 53.420 52.037 0.150 0.000 0.735 128 A CB -0.285 18.797 19.000 0.137 0.000 0.802 128 A HN 0.584 nan 8.150 nan 0.000 0.467 129 E N -0.429 119.858 120.200 0.144 0.000 2.452 129 E HA 0.039 4.389 4.350 0.000 0.000 0.197 129 E C 1.221 177.898 176.600 0.129 0.000 1.022 129 E CA 0.009 56.508 56.400 0.164 0.000 0.890 129 E CB 0.131 29.892 29.700 0.101 0.000 0.918 129 E HN 0.161 nan 8.360 nan 0.000 0.496 130 K N 0.963 121.413 120.400 0.084 0.000 2.211 130 K HA 0.026 4.346 4.320 0.000 0.000 0.203 130 K C 0.986 177.590 176.600 0.006 0.000 1.050 130 K CA 0.226 56.538 56.287 0.041 0.000 0.945 130 K CB -0.458 32.057 32.500 0.024 0.000 0.732 130 K HN 0.265 nan 8.250 nan 0.000 0.451 131 L N 1.977 123.191 121.223 -0.016 0.000 2.416 131 L HA 0.089 4.429 4.340 0.000 0.000 0.272 131 L C -0.568 176.213 176.870 -0.148 0.000 1.161 131 L CA -0.145 54.600 54.840 -0.159 0.000 0.845 131 L CB 0.415 42.301 42.059 -0.289 0.000 1.119 131 L HN 0.008 nan 8.230 nan 0.000 0.464 132 R N 3.602 123.983 120.500 -0.198 0.000 2.867 132 R HA 0.624 4.964 4.340 0.000 0.000 0.268 132 R C -1.044 175.152 176.300 -0.174 0.000 1.014 132 R CA -0.498 55.584 56.100 -0.030 0.000 0.946 132 R CB 1.205 31.490 30.300 -0.024 0.000 1.208 132 R HN 0.467 nan 8.270 nan 0.000 0.477 133 F N 0.276 120.190 119.950 -0.060 0.000 2.929 133 F HA 0.587 5.114 4.527 0.000 0.000 0.150 133 F C 0.316 176.094 175.800 -0.036 0.000 1.482 133 F CA -0.567 57.397 58.000 -0.060 0.000 0.962 133 F CB 0.538 39.502 39.000 -0.060 0.000 2.000 133 F HN 0.196 nan 8.300 nan 0.000 0.408 134 R N -0.332 120.297 120.500 0.215 0.000 2.069 134 R HA 0.152 4.492 4.340 0.000 0.000 0.176 134 R C -0.593 175.754 176.300 0.078 0.000 1.000 134 R CA 0.066 56.227 56.100 0.101 0.000 0.716 134 R CB -0.495 29.839 30.300 0.057 0.000 1.441 134 R HN 0.554 nan 8.270 nan 0.000 0.287 135 R N 0.978 121.515 120.500 0.062 0.000 3.755 135 R HA -0.101 4.239 4.340 0.000 0.000 0.137 135 R C -0.210 176.107 176.300 0.029 0.000 0.292 135 R CA 1.736 57.856 56.100 0.033 0.000 0.706 135 R CB -1.490 28.819 30.300 0.015 0.000 1.361 135 R HN 0.370 nan 8.270 nan 0.000 0.443 136 S N 0.112 115.830 115.700 0.029 0.000 2.693 136 S HA 0.646 5.116 4.470 0.000 0.000 0.276 136 S C 1.432 176.042 174.600 0.016 0.000 1.192 136 S CA -0.174 58.039 58.200 0.021 0.000 0.994 136 S CB 2.045 65.258 63.200 0.022 0.000 1.012 136 S HN 0.926 nan 8.310 nan 0.000 0.550 137 A N 0.836 123.664 122.820 0.012 0.000 2.302 137 A HA 0.153 4.473 4.320 0.000 0.000 0.219 137 A C 0.946 178.536 177.584 0.010 0.000 1.243 137 A CA 0.398 52.441 52.037 0.009 0.000 0.856 137 A CB -0.928 18.076 19.000 0.007 0.000 0.893 137 A HN 0.840 nan 8.150 nan 0.000 0.491 138 N N -3.712 114.996 118.700 0.014 0.000 1.941 138 N HA 0.148 4.888 4.740 0.000 0.000 0.229 138 N C -0.470 175.052 175.510 0.019 0.000 1.397 138 N CA 0.397 53.455 53.050 0.014 0.000 0.824 138 N CB 0.625 39.119 38.487 0.012 0.000 1.083 138 N HN -0.070 nan 8.380 nan 0.000 0.488 139 S N 0.401 116.115 115.700 0.023 0.000 2.605 139 S HA 0.246 4.716 4.470 0.000 0.000 0.279 139 S C -1.625 173.001 174.600 0.044 0.000 1.166 139 S CA -0.807 57.412 58.200 0.031 0.000 0.975 139 S CB 1.040 64.256 63.200 0.027 0.000 1.111 139 S HN 0.335 nan 8.310 nan 0.000 0.465 140 L N 4.400 125.660 121.223 0.061 0.000 2.742 140 L HA 0.208 4.548 4.340 0.000 0.000 0.275 140 L C 0.071 177.014 176.870 0.121 0.000 1.141 140 L CA 1.201 56.106 54.840 0.109 0.000 0.987 140 L CB -0.379 41.757 42.059 0.127 0.000 1.319 140 L HN 0.604 nan 8.230 nan 0.000 0.478 141 T N 6.618 121.231 114.554 0.099 0.000 2.728 141 T HA 0.360 4.710 4.350 0.000 0.000 0.296 141 T C -0.108 174.566 174.700 -0.044 0.000 0.940 141 T CA -0.410 61.708 62.100 0.031 0.000 1.013 141 T CB 0.325 69.199 68.868 0.010 0.000 0.912 141 T HN 0.225 nan 8.240 nan 0.000 0.484 142 L N 5.050 126.200 121.223 -0.122 0.000 2.325 142 L HA 0.416 4.756 4.340 0.000 0.000 0.284 142 L C 0.069 176.789 176.870 -0.250 0.000 1.089 142 L CA -0.296 54.345 54.840 -0.332 0.000 0.836 142 L CB -0.134 41.750 42.059 -0.291 0.000 1.184 142 L HN 0.576 nan 8.230 nan 0.000 0.444 143 I N 3.324 123.726 120.570 -0.280 0.000 2.354 143 I HA 0.455 4.625 4.170 0.000 0.000 0.292 143 I C -0.333 175.665 176.117 -0.199 0.000 0.989 143 I CA -0.154 61.035 61.300 -0.185 0.000 1.188 143 I CB 1.333 39.258 38.000 -0.124 0.000 1.342 143 I HN 0.640 nan 8.210 nan 0.000 0.457 144 N N 8.053 126.657 118.700 -0.161 0.000 2.524 144 N HA 0.558 5.298 4.740 0.000 0.000 0.261 144 N C -2.280 173.154 175.510 -0.127 0.000 0.998 144 N CA -1.735 51.226 53.050 -0.148 0.000 0.915 144 N CB 1.822 40.215 38.487 -0.157 0.000 1.187 144 N HN 0.388 nan 8.380 nan 0.000 0.507 145 P HA 0.006 nan 4.420 nan 0.000 0.245 145 P C 0.354 177.591 177.300 -0.105 0.000 1.206 145 P CA 0.402 63.447 63.100 -0.092 0.000 0.781 145 P CB 0.145 31.805 31.700 -0.065 0.000 0.994 146 T N 0.227 114.713 114.554 -0.113 0.000 2.874 146 T HA 0.284 4.634 4.350 0.000 0.000 0.281 146 T C -1.698 172.853 174.700 -0.248 0.000 0.994 146 T CA -2.059 59.956 62.100 -0.142 0.000 1.015 146 T CB 1.024 69.864 68.868 -0.046 0.000 1.028 146 T HN -0.148 nan 8.240 nan 0.000 0.523 147 P HA 0.076 nan 4.420 nan 0.000 0.231 147 P C -0.250 176.730 177.300 -0.533 0.000 1.168 147 P CA 0.494 63.302 63.100 -0.485 0.000 0.779 147 P CB -0.146 31.213 31.700 -0.569 0.000 0.844 148 Y N -0.962 119.236 120.300 -0.171 0.000 2.304 148 Y HA 0.217 4.767 4.550 0.000 0.000 0.327 148 Y C 1.224 176.949 175.900 -0.292 0.000 1.209 148 Y CA -0.987 56.993 58.100 -0.199 0.000 1.299 148 Y CB 0.039 38.428 38.460 -0.118 0.000 1.249 148 Y HN -0.167 nan 8.280 nan 0.000 0.519 149 Y N 2.222 122.374 120.300 -0.248 0.000 2.480 149 Y HA 0.207 4.757 4.550 0.000 0.000 0.338 149 Y C -0.058 175.772 175.900 -0.116 0.000 1.220 149 Y CA 0.235 58.141 58.100 -0.322 0.000 1.430 149 Y CB 0.448 38.419 38.460 -0.814 0.000 1.311 149 Y HN 0.359 nan 8.280 nan 0.000 0.575 150 L N 3.339 124.643 121.223 0.135 0.000 2.457 150 L HA 0.239 4.579 4.340 0.000 0.000 0.266 150 L C -0.693 176.264 176.870 0.145 0.000 0.979 150 L CA -0.453 54.454 54.840 0.113 0.000 0.857 150 L CB 1.620 43.700 42.059 0.035 0.000 1.213 150 L HN 0.603 nan 8.230 nan 0.000 0.418 151 T N 2.817 117.472 114.554 0.170 0.000 3.176 151 T HA 0.183 4.533 4.350 0.000 0.000 0.301 151 T C 0.285 175.066 174.700 0.134 0.000 1.115 151 T CA -0.191 62.003 62.100 0.157 0.000 1.027 151 T CB 0.193 69.154 68.868 0.155 0.000 1.063 151 T HN 0.133 nan 8.240 nan 0.000 0.669 152 V N 4.121 124.107 119.914 0.119 0.000 2.427 152 V HA 0.335 4.455 4.120 0.000 0.000 0.268 152 V C 0.869 177.049 176.094 0.144 0.000 1.046 152 V CA -0.155 62.228 62.300 0.139 0.000 0.970 152 V CB 0.988 32.858 31.823 0.079 0.000 1.001 152 V HN 0.766 nan 8.190 nan 0.000 0.476 153 T N 3.132 117.785 114.554 0.164 0.000 2.910 153 T HA 0.382 4.732 4.350 0.000 0.000 0.287 153 T C -0.334 174.450 174.700 0.140 0.000 1.050 153 T CA -0.531 61.648 62.100 0.132 0.000 1.011 153 T CB 0.989 69.918 68.868 0.102 0.000 1.195 153 T HN 0.845 nan 8.240 nan 0.000 0.540 154 E N 0.895 121.157 120.200 0.104 0.000 2.235 154 E HA -0.225 4.125 4.350 0.000 0.000 0.176 154 E C -0.811 175.859 176.600 0.117 0.000 1.687 154 E CA 0.299 56.753 56.400 0.090 0.000 0.617 154 E CB -1.341 28.400 29.700 0.068 0.000 1.030 154 E HN 0.473 nan 8.360 nan 0.000 0.307 155 L N 1.169 122.465 121.223 0.121 0.000 2.406 155 L HA 0.514 4.854 4.340 0.000 0.000 0.272 155 L C -0.403 176.519 176.870 0.087 0.000 0.980 155 L CA -0.624 54.303 54.840 0.145 0.000 0.831 155 L CB 1.456 43.639 42.059 0.207 0.000 1.253 155 L HN 0.054 nan 8.230 nan 0.000 0.406 156 N N 3.397 122.132 118.700 0.058 0.000 2.992 156 N HA 0.883 5.623 4.740 0.000 0.000 0.338 156 N C -0.960 174.539 175.510 -0.017 0.000 1.376 156 N CA -0.257 52.804 53.050 0.020 0.000 0.778 156 N CB 1.843 40.343 38.487 0.022 0.000 1.232 156 N HN 0.775 nan 8.380 nan 0.000 0.581 157 A N -0.829 121.982 122.820 -0.015 0.000 1.922 157 A HA 0.505 4.825 4.320 0.000 0.000 0.272 157 A C 0.576 178.148 177.584 -0.020 0.000 1.356 157 A CA 0.262 52.277 52.037 -0.036 0.000 1.041 157 A CB -0.636 18.340 19.000 -0.040 0.000 1.197 157 A HN 0.923 nan 8.150 nan 0.000 0.533 158 G N 1.789 110.578 108.800 -0.018 0.000 4.230 158 G HA2 -0.372 3.588 3.960 0.000 0.000 0.340 158 G HA3 -0.372 3.588 3.960 0.000 0.000 0.340 158 G C 1.515 176.413 174.900 -0.004 0.000 1.315 158 G CA 2.324 47.417 45.100 -0.011 0.000 1.033 158 G HN 2.099 nan 8.290 nan 0.000 0.741 159 T N -1.366 113.187 114.554 -0.002 0.000 3.071 159 T HA 0.384 4.734 4.350 0.000 0.000 0.239 159 T C 1.256 175.960 174.700 0.006 0.000 0.997 159 T CA 0.625 62.726 62.100 0.002 0.000 1.134 159 T CB 0.208 69.077 68.868 0.001 0.000 0.928 159 T HN 0.579 nan 8.240 nan 0.000 0.453 160 R N 1.533 122.037 120.500 0.006 0.000 2.537 160 R HA 0.422 4.762 4.340 0.000 0.000 0.280 160 R C -0.662 175.648 176.300 0.016 0.000 1.058 160 R CA -0.181 55.925 56.100 0.010 0.000 1.057 160 R CB 1.077 31.382 30.300 0.009 0.000 0.973 160 R HN 0.231 nan 8.270 nan 0.000 0.438 161 V N 6.241 126.167 119.914 0.021 0.000 2.406 161 V HA 0.237 4.357 4.120 0.000 0.000 0.272 161 V C 0.135 176.250 176.094 0.035 0.000 1.043 161 V CA -0.306 62.011 62.300 0.029 0.000 0.915 161 V CB 0.588 32.428 31.823 0.029 0.000 0.988 161 V HN 0.545 nan 8.190 nan 0.000 0.466 162 L N 4.878 126.124 121.223 0.039 0.000 2.469 162 L HA 0.568 4.908 4.340 0.000 0.000 0.253 162 L C 0.706 177.609 176.870 0.054 0.000 1.143 162 L CA -0.669 54.199 54.840 0.047 0.000 0.804 162 L CB 0.713 42.806 42.059 0.056 0.000 1.214 162 L HN 0.571 nan 8.230 nan 0.000 0.476 163 E N 0.595 120.829 120.200 0.057 0.000 2.349 163 E HA 0.152 4.502 4.350 0.000 0.000 0.262 163 E C -0.777 175.866 176.600 0.071 0.000 1.088 163 E CA -0.554 55.880 56.400 0.057 0.000 0.899 163 E CB 0.971 30.701 29.700 0.050 0.000 1.044 163 E HN 0.443 nan 8.360 nan 0.000 0.420 164 N N 0.062 118.804 118.700 0.070 0.000 2.424 164 N HA 0.386 5.126 4.740 0.000 0.000 0.257 164 N C -0.744 174.815 175.510 0.082 0.000 1.250 164 N CA -0.033 53.067 53.050 0.083 0.000 0.946 164 N CB 1.325 39.862 38.487 0.083 0.000 1.175 164 N HN 0.422 nan 8.380 nan 0.000 0.477 165 A N 0.363 123.236 122.820 0.088 0.000 2.572 165 A HA 0.538 4.858 4.320 0.000 0.000 0.295 165 A C -1.487 176.156 177.584 0.099 0.000 1.072 165 A CA -0.610 51.475 52.037 0.081 0.000 0.691 165 A CB 1.241 20.274 19.000 0.055 0.000 1.291 165 A HN 0.504 nan 8.150 nan 0.000 0.404 166 L N 2.500 123.793 121.223 0.116 0.000 2.337 166 L HA 0.602 4.942 4.340 0.000 0.000 0.269 166 L C -1.158 175.811 176.870 0.165 0.000 1.018 166 L CA -0.275 54.667 54.840 0.170 0.000 0.876 166 L CB 1.186 43.365 42.059 0.200 0.000 1.236 166 L HN 0.411 nan 8.230 nan 0.000 0.436 167 V N 6.594 126.575 119.914 0.111 0.000 2.389 167 V HA 0.408 4.528 4.120 0.000 0.000 0.264 167 V C -1.795 174.285 176.094 -0.023 0.000 1.049 167 V CA -1.380 60.933 62.300 0.022 0.000 0.932 167 V CB 0.306 32.090 31.823 -0.066 0.000 1.011 167 V HN 0.619 nan 8.190 nan 0.000 0.475 168 P HA 0.231 nan 4.420 nan 0.000 0.272 168 P C -2.788 174.223 177.300 -0.482 0.000 1.230 168 P CA -2.142 60.714 63.100 -0.407 0.000 0.788 168 P CB -0.202 31.399 31.700 -0.166 0.000 0.949 169 P HA 0.179 nan 4.420 nan 0.000 0.263 169 P C 0.177 177.303 177.300 -0.291 0.000 1.276 169 P CA 0.635 63.442 63.100 -0.489 0.000 0.986 169 P CB -0.430 30.949 31.700 -0.535 0.000 1.105 170 M N 0.795 120.261 119.600 -0.223 0.000 2.870 170 M HA -0.130 4.350 4.480 0.000 0.000 0.224 170 M C 0.400 176.620 176.300 -0.133 0.000 0.490 170 M CA 0.604 55.809 55.300 -0.158 0.000 0.762 170 M CB -1.722 30.793 32.600 -0.142 0.000 2.798 170 M HN 0.539 nan 8.290 nan 0.000 0.596 171 G N 0.249 108.962 108.800 -0.146 0.000 3.195 171 G HA2 0.871 4.831 3.960 0.000 0.000 0.217 171 G HA3 0.871 4.831 3.960 0.000 0.000 0.217 171 G C -1.001 173.836 174.900 -0.105 0.000 1.166 171 G CA 0.276 45.307 45.100 -0.115 0.000 0.812 171 G HN 0.470 nan 8.290 nan 0.000 0.617 172 E N -2.178 117.972 120.200 -0.082 0.000 2.447 172 E HA 0.659 5.009 4.350 0.000 0.000 0.279 172 E C -1.575 174.999 176.600 -0.044 0.000 1.053 172 E CA -0.734 55.620 56.400 -0.075 0.000 0.840 172 E CB 1.494 31.152 29.700 -0.069 0.000 1.409 172 E HN 0.686 nan 8.360 nan 0.000 0.461 173 S N -1.173 114.502 115.700 -0.042 0.000 2.627 173 S HA 0.745 5.215 4.470 0.000 0.000 0.268 173 S C -1.898 172.692 174.600 -0.015 0.000 1.130 173 S CA -0.014 58.178 58.200 -0.014 0.000 0.819 173 S CB 1.370 64.576 63.200 0.011 0.000 1.100 173 S HN 1.011 nan 8.310 nan 0.000 0.465 174 A N 0.878 123.703 122.820 0.008 0.000 2.485 174 A HA 0.956 5.276 4.320 0.000 0.000 0.292 174 A C -1.207 176.397 177.584 0.033 0.000 1.147 174 A CA -0.589 51.462 52.037 0.022 0.000 0.750 174 A CB 1.575 20.589 19.000 0.024 0.000 1.331 174 A HN 0.846 nan 8.150 nan 0.000 0.419 175 V N -0.047 119.895 119.914 0.046 0.000 3.141 175 V HA 0.432 4.552 4.120 0.000 0.000 0.312 175 V C -0.599 175.521 176.094 0.044 0.000 1.157 175 V CA -0.805 61.525 62.300 0.049 0.000 1.041 175 V CB 2.401 34.265 31.823 0.067 0.000 1.071 175 V HN 0.918 nan 8.190 nan 0.000 0.441 176 K N 1.975 122.397 120.400 0.037 0.000 2.276 176 K HA 0.546 4.866 4.320 0.000 0.000 0.283 176 K C -0.547 176.072 176.600 0.032 0.000 1.044 176 K CA 0.073 56.379 56.287 0.030 0.000 0.944 176 K CB 1.246 33.761 32.500 0.024 0.000 1.012 176 K HN 0.494 nan 8.250 nan 0.000 0.472 184 N N 1.380 120.047 118.700 -0.054 0.000 2.347 184 N HA 0.441 5.181 4.740 0.000 0.000 0.253 184 N C -0.423 175.014 175.510 -0.122 0.000 1.274 184 N CA -0.209 52.797 53.050 -0.072 0.000 0.941 184 N CB 0.436 38.895 38.487 -0.047 0.000 1.200 184 N HN 0.385 nan 8.380 nan 0.000 0.514 185 I N 0.339 120.791 120.570 -0.195 0.000 2.466 185 I HA 0.114 4.284 4.170 0.000 0.000 0.279 185 I C -0.047 175.961 176.117 -0.182 0.000 1.033 185 I CA -0.407 60.713 61.300 -0.300 0.000 1.123 185 I CB 1.306 38.941 38.000 -0.608 0.000 1.237 185 I HN 0.702 nan 8.210 nan 0.000 0.460 186 T N 4.203 118.725 114.554 -0.052 0.000 2.869 186 T HA 0.589 4.939 4.350 0.000 0.000 0.295 186 T C -0.520 174.293 174.700 0.190 0.000 0.987 186 T CA -0.021 62.113 62.100 0.058 0.000 1.109 186 T CB 0.924 69.799 68.868 0.012 0.000 0.932 186 T HN 0.500 nan 8.240 nan 0.000 0.518 187 Y N 0.625 120.959 120.300 0.058 0.000 2.764 187 Y HA 0.798 5.348 4.550 0.000 0.000 0.331 187 Y C -1.093 174.864 175.900 0.096 0.000 1.280 187 Y CA -1.628 56.539 58.100 0.112 0.000 1.065 187 Y CB 1.396 40.009 38.460 0.254 0.000 1.319 187 Y HN 0.983 nan 8.280 nan 0.000 0.453 188 R N 0.276 120.854 120.500 0.130 0.000 2.710 188 R HA 0.727 5.067 4.340 0.000 0.000 0.270 188 R C -1.703 174.718 176.300 0.201 0.000 1.021 188 R CA -0.417 55.696 56.100 0.021 0.000 0.889 188 R CB 1.810 32.106 30.300 -0.006 0.000 1.243 188 R HN 1.056 nan 8.270 nan 0.000 0.464 189 T N -1.612 113.030 114.554 0.148 0.000 2.887 189 T HA 0.639 4.989 4.350 0.000 0.000 0.292 189 T C -0.154 174.605 174.700 0.098 0.000 1.087 189 T CA -0.929 61.266 62.100 0.159 0.000 1.009 189 T CB 1.418 70.394 68.868 0.179 0.000 1.203 189 T HN 0.485 nan 8.240 nan 0.000 0.518 190 I N 3.681 124.307 120.570 0.094 0.000 2.307 190 I HA 0.290 4.460 4.170 0.000 0.000 0.289 190 I C 0.689 176.835 176.117 0.050 0.000 1.021 190 I CA -0.889 60.450 61.300 0.066 0.000 1.224 190 I CB 0.729 38.767 38.000 0.064 0.000 1.376 190 I HN 0.742 nan 8.210 nan 0.000 0.470 191 N N 5.308 124.020 118.700 0.021 0.000 2.267 191 N HA -0.031 4.709 4.740 0.000 0.000 0.266 191 N C 0.325 175.764 175.510 -0.118 0.000 1.295 191 N CA -0.125 52.900 53.050 -0.042 0.000 0.914 191 N CB 0.222 38.696 38.487 -0.021 0.000 1.083 191 N HN 0.516 nan 8.380 nan 0.000 0.507 192 D N -2.658 117.545 120.400 -0.329 0.000 2.340 192 D HA -0.013 4.627 4.640 0.000 0.000 0.217 192 D C -0.335 175.707 176.300 -0.430 0.000 1.081 192 D CA 0.260 54.028 54.000 -0.387 0.000 0.842 192 D CB -0.627 39.917 40.800 -0.426 0.000 0.934 192 D HN 0.608 nan 8.370 nan 0.000 0.511 193 Y N 0.161 120.450 120.300 -0.017 0.000 2.480 193 Y HA 0.440 4.990 4.550 0.000 0.000 0.356 193 Y C 1.685 177.577 175.900 -0.013 0.000 0.922 193 Y CA -1.103 56.985 58.100 -0.019 0.000 1.146 193 Y CB 1.040 39.488 38.460 -0.020 0.000 1.185 193 Y HN -0.036 nan 8.280 nan 0.000 0.624 194 G N 0.913 109.755 108.800 0.070 0.000 2.389 194 G HA2 -0.271 3.689 3.960 0.000 0.000 0.319 194 G HA3 -0.271 3.689 3.960 0.000 0.000 0.319 194 G C 0.435 175.367 174.900 0.053 0.000 0.972 194 G CA 0.848 45.975 45.100 0.046 0.000 0.740 194 G HN 0.727 nan 8.290 nan 0.000 0.516 195 A N -0.973 121.889 122.820 0.070 0.000 2.320 195 A HA 0.808 5.128 4.320 0.000 0.000 0.334 195 A C 0.467 178.081 177.584 0.050 0.000 1.147 195 A CA -0.824 51.247 52.037 0.055 0.000 0.820 195 A CB 0.954 19.988 19.000 0.056 0.000 1.218 195 A HN 0.550 nan 8.150 nan 0.000 0.482 196 L N 1.107 122.354 121.223 0.040 0.000 2.536 196 L HA 0.128 4.468 4.340 0.000 0.000 0.294 196 L C 1.461 178.349 176.870 0.031 0.000 1.257 196 L CA 0.703 55.565 54.840 0.037 0.000 0.850 196 L CB 0.113 42.190 42.059 0.029 0.000 1.105 196 L HN 0.920 nan 8.230 nan 0.000 0.517 197 T N -0.821 113.747 114.554 0.024 0.000 2.936 197 T HA 0.516 4.866 4.350 0.000 0.000 0.282 197 T C -2.601 172.083 174.700 -0.025 0.000 1.003 197 T CA -2.200 59.905 62.100 0.007 0.000 1.005 197 T CB 1.313 70.186 68.868 0.009 0.000 1.097 197 T HN 0.323 nan 8.240 nan 0.000 0.532 198 P HA 0.134 nan 4.420 nan 0.000 0.259 198 P C -0.257 176.985 177.300 -0.097 0.000 1.211 198 P CA -0.122 62.947 63.100 -0.051 0.000 0.810 198 P CB -0.167 31.509 31.700 -0.041 0.000 0.815 199 K N 6.184 126.537 120.400 -0.078 0.000 2.476 199 K HA 0.048 4.368 4.320 0.000 0.000 0.273 199 K C 0.029 176.545 176.600 -0.140 0.000 1.056 199 K CA 0.925 57.152 56.287 -0.099 0.000 1.150 199 K CB -0.345 32.124 32.500 -0.052 0.000 0.838 199 K HN 0.567 nan 8.250 nan 0.000 0.486 200 M N 1.071 120.524 119.600 -0.245 0.000 2.578 200 M HA 0.359 4.839 4.480 0.000 0.000 0.276 200 M C -1.501 174.663 176.300 -0.226 0.000 1.245 200 M CA -0.836 54.318 55.300 -0.242 0.000 0.871 200 M CB 2.181 34.609 32.600 -0.286 0.000 1.722 200 M HN 0.386 nan 8.290 nan 0.000 0.473 201 T N 1.056 115.577 114.554 -0.056 0.000 2.795 201 T HA 0.729 5.079 4.350 0.000 0.000 0.282 201 T C 0.096 174.905 174.700 0.182 0.000 0.980 201 T CA -0.538 61.608 62.100 0.076 0.000 1.012 201 T CB 1.365 70.256 68.868 0.038 0.000 0.936 201 T HN 0.842 nan 8.240 nan 0.000 0.457 202 G N 1.222 110.277 108.800 0.425 0.000 2.452 202 G HA2 0.536 4.497 3.960 0.000 0.000 0.324 202 G HA3 0.536 4.497 3.960 0.000 0.000 0.324 202 G C -0.188 174.888 174.900 0.293 0.000 1.214 202 G CA -0.877 44.495 45.100 0.454 0.000 0.947 202 G HN 0.785 nan 8.290 nan 0.000 0.478 203 V N 2.914 122.944 119.914 0.193 0.000 2.742 203 V HA -0.068 4.052 4.120 0.000 0.000 0.302 203 V C 1.403 177.594 176.094 0.162 0.000 1.133 203 V CA 0.522 62.903 62.300 0.135 0.000 1.284 203 V CB -0.908 30.970 31.823 0.091 0.000 0.850 203 V HN 0.970 nan 8.190 nan 0.000 0.494 204 M N 2.980 122.648 119.600 0.114 0.000 1.796 204 M HA 0.395 4.875 4.480 0.000 0.000 0.161 204 M C 0.214 176.582 176.300 0.113 0.000 1.234 204 M CA 0.713 56.073 55.300 0.101 0.000 0.734 204 M CB 0.094 32.722 32.600 0.046 0.000 1.055 204 M HN 0.796 nan 8.290 nan 0.000 0.301 205 E N 0.000 120.253 120.200 0.088 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.446 56.400 0.077 0.000 0.976 205 E CB 0.000 29.752 29.700 0.086 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440