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 2g74_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE FRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.568 176.600 -0.054 0.000 1.382 4 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 4 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 5 H N -1.817 117.221 119.070 -0.053 0.000 2.959 5 H HA 0.791 5.347 4.556 -0.000 0.000 0.296 5 H C -0.845 174.415 175.328 -0.113 0.000 1.421 5 H CA -0.752 55.242 56.048 -0.090 0.000 1.206 5 H CB 1.260 30.985 29.762 -0.062 0.000 1.891 5 H HN 0.336 nan 8.280 nan 0.000 0.573 6 V N -0.745 119.189 119.914 0.033 0.000 3.001 6 V HA 0.550 4.670 4.120 -0.000 0.000 0.314 6 V C -0.790 175.377 176.094 0.122 0.000 1.099 6 V CA -1.091 61.207 62.300 -0.004 0.000 0.989 6 V CB 1.734 33.370 31.823 -0.312 0.000 1.040 6 V HN 0.505 nan 8.190 nan 0.000 0.434 7 I N 3.545 124.221 120.570 0.176 0.000 2.304 7 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 7 I C 0.112 176.315 176.117 0.143 0.000 1.018 7 I CA -0.197 61.195 61.300 0.153 0.000 1.260 7 I CB 0.963 39.057 38.000 0.156 0.000 1.390 7 I HN 0.544 nan 8.210 nan 0.000 0.475 8 L N 6.993 128.269 121.223 0.088 0.000 2.349 8 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 8 L C -0.346 176.564 176.870 0.066 0.000 1.115 8 L CA -0.298 54.591 54.840 0.081 0.000 0.820 8 L CB 0.461 42.540 42.059 0.034 0.000 1.135 8 L HN 0.374 nan 8.230 nan 0.000 0.445 9 L N 2.596 123.856 121.223 0.061 0.000 2.342 9 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 9 L C 0.163 177.046 176.870 0.021 0.000 1.008 9 L CA -0.727 54.135 54.840 0.037 0.000 0.818 9 L CB 1.852 43.929 42.059 0.030 0.000 1.296 9 L HN 0.728 nan 8.230 nan 0.000 0.427 10 N N 0.988 119.696 118.700 0.014 0.000 2.332 10 N HA 0.236 4.976 4.740 -0.000 0.000 0.282 10 N C 1.091 176.602 175.510 0.001 0.000 1.288 10 N CA -0.110 52.944 53.050 0.007 0.000 0.949 10 N CB 0.615 39.105 38.487 0.006 0.000 1.108 10 N HN 0.640 nan 8.380 nan 0.000 0.542 11 A N -1.123 121.696 122.820 -0.002 0.000 1.978 11 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 11 A C 1.550 179.129 177.584 -0.007 0.000 1.170 11 A CA 1.252 53.285 52.037 -0.006 0.000 0.636 11 A CB -0.546 18.451 19.000 -0.005 0.000 0.810 11 A HN 0.668 nan 8.150 nan 0.000 0.448 12 Q N -1.199 118.600 119.800 -0.002 0.000 2.397 12 Q HA 0.377 4.717 4.340 -0.000 0.000 0.193 12 Q C 0.918 176.918 176.000 0.001 0.000 1.083 12 Q CA 0.658 56.461 55.803 0.000 0.000 1.108 12 Q CB 0.482 29.223 28.738 0.005 0.000 1.172 12 Q HN 0.206 nan 8.270 nan 0.000 0.617 13 G N -0.227 108.576 108.800 0.005 0.000 3.518 13 G HA2 0.316 4.276 3.960 -0.000 0.000 0.273 13 G HA3 0.316 4.276 3.960 -0.000 0.000 0.273 13 G C -0.475 174.437 174.900 0.021 0.000 1.199 13 G CA -0.178 44.928 45.100 0.010 0.000 0.899 13 G HN 0.195 nan 8.290 nan 0.000 0.533 14 V N 1.819 121.744 119.914 0.019 0.000 2.406 14 V HA 0.251 4.371 4.120 -0.000 0.000 0.272 14 V C -1.985 174.125 176.094 0.026 0.000 1.043 14 V CA -2.059 60.254 62.300 0.022 0.000 0.915 14 V CB 1.611 33.444 31.823 0.017 0.000 0.988 14 V HN 0.064 nan 8.190 nan 0.000 0.466 15 P HA 0.072 nan 4.420 nan 0.000 0.265 15 P C 0.722 178.037 177.300 0.025 0.000 1.193 15 P CA 0.324 63.445 63.100 0.036 0.000 0.765 15 P CB 0.738 32.462 31.700 0.040 0.000 0.823 16 T N 0.422 114.990 114.554 0.023 0.000 2.969 16 T HA 0.473 4.823 4.350 -0.000 0.000 0.250 16 T C 0.622 175.325 174.700 0.005 0.000 1.021 16 T CA 0.817 62.924 62.100 0.012 0.000 1.003 16 T CB -0.185 68.688 68.868 0.009 0.000 1.040 16 T HN 0.561 nan 8.240 nan 0.000 0.492 17 G N 0.508 109.312 108.800 0.007 0.000 2.367 17 G HA2 0.418 4.378 3.960 -0.000 0.000 0.272 17 G HA3 0.418 4.378 3.960 -0.000 0.000 0.272 17 G C -0.881 174.013 174.900 -0.009 0.000 1.271 17 G CA -0.008 45.087 45.100 -0.009 0.000 0.893 17 G HN 0.834 nan 8.290 nan 0.000 0.485 18 T N -2.262 112.265 114.554 -0.046 0.000 2.901 18 T HA 0.832 5.182 4.350 -0.000 0.000 0.293 18 T C -1.166 173.488 174.700 -0.076 0.000 1.084 18 T CA -0.722 61.343 62.100 -0.059 0.000 1.008 18 T CB 2.280 71.036 68.868 -0.186 0.000 1.170 18 T HN 1.235 nan 8.240 nan 0.000 0.509 19 L N 0.597 121.784 121.223 -0.061 0.000 2.466 19 L HA 0.532 4.872 4.340 -0.000 0.000 0.258 19 L C -0.331 176.512 176.870 -0.046 0.000 0.973 19 L CA -0.652 54.142 54.840 -0.076 0.000 0.826 19 L CB 2.242 44.235 42.059 -0.109 0.000 1.372 19 L HN 0.880 nan 8.230 nan 0.000 0.409 20 E N 2.721 122.896 120.200 -0.041 0.000 2.437 20 E HA -0.058 4.292 4.350 -0.000 0.000 0.263 20 E C 0.296 176.849 176.600 -0.078 0.000 1.030 20 E CA 0.365 56.763 56.400 -0.003 0.000 0.934 20 E CB 1.195 30.899 29.700 0.007 0.000 0.943 20 E HN 0.625 nan 8.360 nan 0.000 0.444 21 K N 3.920 124.281 120.400 -0.064 0.000 1.968 21 K HA -0.267 4.053 4.320 -0.000 0.000 0.222 21 K C 2.085 178.602 176.600 -0.138 0.000 1.043 21 K CA 1.697 57.879 56.287 -0.174 0.000 0.991 21 K CB -0.602 31.835 32.500 -0.104 0.000 0.744 21 K HN 0.587 nan 8.250 nan 0.000 0.445 22 Y N 0.769 121.010 120.300 -0.099 0.000 2.040 22 Y HA -0.334 4.215 4.550 -0.000 0.000 0.275 22 Y C 2.040 177.903 175.900 -0.062 0.000 1.171 22 Y CA 2.382 60.459 58.100 -0.038 0.000 1.123 22 Y CB -0.746 37.703 38.460 -0.019 0.000 0.963 22 Y HN 0.342 nan 8.280 nan 0.000 0.493 23 A N 0.177 123.052 122.820 0.092 0.000 2.024 23 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 23 A C 2.345 179.841 177.584 -0.146 0.000 1.164 23 A CA 1.869 53.903 52.037 -0.005 0.000 0.643 23 A CB -1.434 17.586 19.000 0.034 0.000 0.806 23 A HN 0.676 nan 8.150 nan 0.000 0.451 24 A N -0.848 121.821 122.820 -0.250 0.000 1.897 24 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 24 A C 1.020 178.359 177.584 -0.407 0.000 1.181 24 A CA 0.780 52.581 52.037 -0.394 0.000 0.620 24 A CB -0.560 18.052 19.000 -0.647 0.000 0.821 24 A HN 0.665 nan 8.150 nan 0.000 0.443 25 H N 0.332 119.249 119.070 -0.254 0.000 2.911 25 H HA 0.386 4.942 4.556 0.000 0.000 0.273 25 H C 0.680 175.870 175.328 -0.230 0.000 1.157 25 H CA 0.198 56.127 56.048 -0.197 0.000 1.402 25 H CB 0.540 30.201 29.762 -0.168 0.000 1.463 25 H HN 0.546 nan 8.280 nan 0.000 0.475 26 T N -1.031 113.496 114.554 -0.044 0.000 2.551 26 T HA 0.516 4.866 4.350 -0.000 0.000 0.249 26 T C 1.143 175.812 174.700 -0.050 0.000 0.851 26 T CA -0.351 61.698 62.100 -0.084 0.000 1.149 26 T CB 0.596 69.412 68.868 -0.086 0.000 1.456 26 T HN 0.307 nan 8.240 nan 0.000 0.514 27 A N 0.081 122.870 122.820 -0.052 0.000 2.291 27 A HA 0.360 4.680 4.320 -0.000 0.000 0.220 27 A C 0.569 178.139 177.584 -0.023 0.000 1.262 27 A CA 0.885 52.897 52.037 -0.041 0.000 0.867 27 A CB -1.191 17.784 19.000 -0.041 0.000 0.888 27 A HN 0.837 nan 8.150 nan 0.000 0.487 28 D N -3.466 116.924 120.400 -0.016 0.000 2.123 28 D HA 0.092 4.732 4.640 -0.000 0.000 0.323 28 D C 0.098 176.401 176.300 0.005 0.000 1.075 28 D CA 0.466 54.461 54.000 -0.009 0.000 0.892 28 D CB -0.683 40.108 40.800 -0.015 0.000 1.716 28 D HN 0.020 nan 8.370 nan 0.000 0.531 29 T N 2.340 116.901 114.554 0.011 0.000 0.591 29 T HA -0.224 4.126 4.350 -0.000 0.000 0.770 29 T C 0.056 174.789 174.700 0.056 0.000 0.992 29 T CA 0.569 62.692 62.100 0.039 0.000 4.050 29 T CB -0.160 68.800 68.868 0.154 0.000 2.288 29 T HN 0.231 nan 8.240 nan 0.000 0.397 30 R N 1.805 122.334 120.500 0.049 0.000 2.560 30 R HA 0.544 4.884 4.340 -0.000 0.000 0.270 30 R C 0.333 176.728 176.300 0.157 0.000 1.074 30 R CA -1.164 54.974 56.100 0.063 0.000 1.140 30 R CB 0.451 30.765 30.300 0.024 0.000 1.073 30 R HN 0.477 nan 8.270 nan 0.000 0.527 31 L N 3.517 124.781 121.223 0.067 0.000 2.540 31 L HA -0.037 4.303 4.340 -0.000 0.000 0.276 31 L C -0.019 176.911 176.870 0.100 0.000 1.212 31 L CA 1.105 55.954 54.840 0.015 0.000 0.893 31 L CB -0.242 41.803 42.059 -0.023 0.000 1.138 31 L HN 0.734 nan 8.230 nan 0.000 0.491 32 H N 3.342 122.421 119.070 0.016 0.000 2.990 32 H HA 0.392 4.948 4.556 -0.000 0.000 0.343 32 H C -1.387 173.995 175.328 0.090 0.000 1.270 32 H CA -1.374 54.704 56.048 0.049 0.000 1.118 32 H CB 0.926 30.713 29.762 0.042 0.000 1.861 32 H HN 0.544 nan 8.280 nan 0.000 0.544 33 L N 1.241 122.595 121.223 0.219 0.000 2.371 33 L HA 0.666 5.006 4.340 -0.000 0.000 0.272 33 L C -0.251 176.743 176.870 0.206 0.000 1.124 33 L CA 0.299 55.233 54.840 0.157 0.000 0.816 33 L CB 0.381 42.540 42.059 0.167 0.000 1.129 33 L HN 0.969 nan 8.230 nan 0.000 0.448 34 A N 3.793 126.679 122.820 0.110 0.000 2.533 34 A HA 0.863 5.183 4.320 -0.000 0.000 0.293 34 A C -1.412 176.272 177.584 0.167 0.000 1.228 34 A CA -0.321 51.728 52.037 0.019 0.000 0.689 34 A CB 1.096 19.965 19.000 -0.217 0.000 1.303 34 A HN 0.839 nan 8.150 nan 0.000 0.444 35 F N -1.798 118.139 119.950 -0.022 0.000 2.626 35 F HA 0.883 5.410 4.527 0.000 0.000 0.311 35 F C -0.492 175.325 175.800 0.027 0.000 1.088 35 F CA -0.752 57.313 58.000 0.109 0.000 0.949 35 F CB 1.580 40.679 39.000 0.165 0.000 1.322 35 F HN 0.431 nan 8.300 nan 0.000 0.461 36 S N 1.083 116.952 115.700 0.282 0.000 2.536 36 S HA 0.747 5.217 4.470 -0.000 0.000 0.287 36 S C -1.372 173.491 174.600 0.439 0.000 1.101 36 S CA -0.610 57.686 58.200 0.160 0.000 0.950 36 S CB 1.839 65.087 63.200 0.080 0.000 1.056 36 S HN 0.870 nan 8.310 nan 0.000 0.481 37 S N 1.542 117.426 115.700 0.307 0.000 2.546 37 S HA 0.744 5.214 4.470 -0.000 0.000 0.274 37 S C -2.267 172.439 174.600 0.177 0.000 1.121 37 S CA -0.565 57.865 58.200 0.384 0.000 0.887 37 S CB 0.579 63.982 63.200 0.338 0.000 1.094 37 S HN 0.601 nan 8.310 nan 0.000 0.474 38 W N 3.920 125.234 121.300 0.024 0.000 2.411 38 W HA 0.614 5.274 4.660 0.001 0.000 0.317 38 W C -0.868 175.571 176.519 -0.134 0.000 1.030 38 W CA -0.596 56.692 57.345 -0.095 0.000 1.239 38 W CB 0.821 30.249 29.460 -0.053 0.000 1.304 38 W HN 0.366 nan 8.180 nan 0.000 0.437 39 L N 3.939 125.109 121.223 -0.089 0.000 2.317 39 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 39 L C -0.863 175.942 176.870 -0.108 0.000 1.024 39 L CA -0.914 53.932 54.840 0.010 0.000 0.810 39 L CB 0.979 43.059 42.059 0.036 0.000 1.240 39 L HN 0.162 nan 8.230 nan 0.000 0.427 40 F N 1.305 121.421 119.950 0.278 0.000 2.520 40 F HA 0.365 4.892 4.527 0.001 0.000 0.322 40 F C 0.415 176.405 175.800 0.317 0.000 1.103 40 F CA -1.073 57.144 58.000 0.362 0.000 0.926 40 F CB 1.443 40.641 39.000 0.329 0.000 1.154 40 F HN 0.502 nan 8.300 nan 0.000 0.453 41 N N 1.415 120.322 118.700 0.345 0.000 2.364 41 N HA 0.366 5.106 4.740 -0.000 0.000 0.264 41 N C 0.900 176.434 175.510 0.040 0.000 1.263 41 N CA -0.081 52.945 53.050 -0.040 0.000 0.959 41 N CB 0.147 38.197 38.487 -0.729 0.000 1.204 41 N HN 0.624 nan 8.380 nan 0.000 0.550 42 A N 0.110 122.910 122.820 -0.034 0.000 1.948 42 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 42 A C 1.785 179.368 177.584 -0.001 0.000 1.177 42 A CA 1.767 53.802 52.037 -0.003 0.000 0.636 42 A CB -0.790 18.191 19.000 -0.032 0.000 0.815 42 A HN 0.732 nan 8.150 nan 0.000 0.449 43 K N -1.468 118.908 120.400 -0.041 0.000 2.442 43 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 43 K C 1.201 177.829 176.600 0.048 0.000 1.042 43 K CA 0.788 57.065 56.287 -0.018 0.000 0.958 43 K CB -0.247 32.219 32.500 -0.057 0.000 0.766 43 K HN 0.821 nan 8.250 nan 0.000 0.474 44 G N 0.484 109.355 108.800 0.119 0.000 2.157 44 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 44 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 44 G C -0.330 174.788 174.900 0.364 0.000 0.979 44 G CA -0.087 45.147 45.100 0.223 0.000 0.650 44 G HN 0.357 nan 8.290 nan 0.000 0.529 45 Q N -0.517 119.459 119.800 0.293 0.000 2.340 45 Q HA 0.605 4.945 4.340 -0.000 0.000 0.249 45 Q C 0.210 176.495 176.000 0.474 0.000 0.957 45 Q CA -0.599 55.417 55.803 0.355 0.000 0.882 45 Q CB 1.660 30.587 28.738 0.315 0.000 1.235 45 Q HN 0.407 nan 8.270 nan 0.000 0.439 46 L N 2.846 124.232 121.223 0.272 0.000 2.305 46 L HA 0.296 4.636 4.340 -0.000 0.000 0.281 46 L C -1.222 175.625 176.870 -0.039 0.000 1.085 46 L CA -0.474 54.280 54.840 -0.143 0.000 0.813 46 L CB 0.786 42.714 42.059 -0.219 0.000 1.157 46 L HN 0.522 nan 8.230 nan 0.000 0.436 47 L N 6.618 127.669 121.223 -0.287 0.000 2.283 47 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 47 L C -0.723 175.916 176.870 -0.385 0.000 1.073 47 L CA 0.230 54.697 54.840 -0.622 0.000 0.822 47 L CB 0.824 42.312 42.059 -0.953 0.000 1.186 47 L HN 0.459 nan 8.230 nan 0.000 0.436 48 V N 4.511 124.278 119.914 -0.245 0.000 2.539 48 V HA 0.682 4.802 4.120 -0.000 0.000 0.292 48 V C 0.439 176.582 176.094 0.081 0.000 1.045 48 V CA -0.093 62.148 62.300 -0.097 0.000 0.945 48 V CB 1.832 33.635 31.823 -0.033 0.000 0.993 48 V HN 0.939 nan 8.190 nan 0.000 0.464 49 T N 2.432 117.027 114.554 0.069 0.000 2.916 49 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 49 T C -0.658 173.921 174.700 -0.202 0.000 1.064 49 T CA -0.955 61.140 62.100 -0.008 0.000 1.011 49 T CB 2.016 70.812 68.868 -0.119 0.000 1.152 49 T HN 0.568 nan 8.240 nan 0.000 0.510 50 R N 0.667 120.828 120.500 -0.565 0.000 2.393 50 R HA 0.453 4.793 4.340 -0.000 0.000 0.315 50 R C -0.188 175.868 176.300 -0.406 0.000 0.952 50 R CA -0.760 54.842 56.100 -0.831 0.000 0.842 50 R CB 0.954 30.314 30.300 -1.566 0.000 1.163 50 R HN 0.651 nan 8.270 nan 0.000 0.450 51 R N 1.993 122.342 120.500 -0.252 0.000 2.623 51 R HA 0.091 4.431 4.340 -0.000 0.000 0.271 51 R C 0.137 176.371 176.300 -0.110 0.000 1.043 51 R CA 0.202 56.240 56.100 -0.103 0.000 1.083 51 R CB 0.582 30.898 30.300 0.026 0.000 0.974 51 R HN 0.605 nan 8.270 nan 0.000 0.436 52 A N 3.078 125.858 122.820 -0.067 0.000 2.466 52 A HA 0.032 4.352 4.320 -0.000 0.000 0.238 52 A C 1.348 178.914 177.584 -0.029 0.000 1.074 52 A CA -0.281 51.721 52.037 -0.058 0.000 0.774 52 A CB 0.156 19.134 19.000 -0.035 0.000 1.015 52 A HN 0.861 nan 8.150 nan 0.000 0.498 53 L N 1.545 122.748 121.223 -0.034 0.000 2.265 53 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 53 L C 2.389 179.264 176.870 0.009 0.000 1.117 53 L CA 1.610 56.442 54.840 -0.014 0.000 0.782 53 L CB -0.376 41.672 42.059 -0.018 0.000 0.914 53 L HN 0.903 nan 8.230 nan 0.000 0.441 54 S N -2.331 113.378 115.700 0.014 0.000 2.558 54 S HA 0.060 4.530 4.470 -0.000 0.000 0.217 54 S C 0.831 175.467 174.600 0.060 0.000 0.975 54 S CA -0.296 57.923 58.200 0.032 0.000 0.912 54 S CB -0.120 63.096 63.200 0.027 0.000 0.776 54 S HN 0.086 nan 8.310 nan 0.000 0.526 55 K N 2.342 122.780 120.400 0.065 0.000 2.489 55 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 55 K C 1.039 177.701 176.600 0.104 0.000 1.000 55 K CA 0.072 56.418 56.287 0.099 0.000 1.012 55 K CB 0.712 33.281 32.500 0.114 0.000 0.903 55 K HN 0.256 nan 8.250 nan 0.000 0.485 56 K N 1.936 122.414 120.400 0.129 0.000 2.057 56 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 56 K C 0.188 176.803 176.600 0.025 0.000 1.049 56 K CA 1.442 57.786 56.287 0.096 0.000 0.931 56 K CB 0.132 32.686 32.500 0.090 0.000 0.714 56 K HN 0.620 nan 8.250 nan 0.000 0.440 57 A N -0.521 122.342 122.820 0.071 0.000 2.342 57 A HA 0.439 4.759 4.320 -0.000 0.000 0.323 57 A C -0.874 176.902 177.584 0.321 0.000 1.125 57 A CA -0.455 51.624 52.037 0.069 0.000 0.785 57 A CB 0.243 19.315 19.000 0.121 0.000 1.221 57 A HN 0.426 nan 8.150 nan 0.000 0.463 58 W N 0.770 122.144 121.300 0.124 0.000 6.840 58 W HA -0.124 4.536 4.660 -0.000 0.000 0.413 58 W C -2.216 174.343 176.519 0.068 0.000 1.605 58 W CA 0.455 57.874 57.345 0.124 0.000 1.122 58 W CB -2.028 27.567 29.460 0.224 0.000 2.811 58 W HN 0.529 nan 8.180 nan 0.000 1.578 59 P HA 0.205 nan 4.420 nan 0.000 0.272 59 P C 0.997 178.329 177.300 0.054 0.000 1.223 59 P CA 1.545 64.698 63.100 0.089 0.000 0.784 59 P CB 0.718 32.445 31.700 0.045 0.000 0.923 60 G N 0.673 109.464 108.800 -0.015 0.000 2.203 60 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.263 60 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.263 60 G C -0.037 174.794 174.900 -0.116 0.000 1.012 60 G CA 0.024 45.071 45.100 -0.088 0.000 0.749 60 G HN 0.524 nan 8.290 nan 0.000 0.512 61 V N -0.222 119.652 119.914 -0.066 0.000 2.472 61 V HA 0.595 4.715 4.120 -0.000 0.000 0.290 61 V C 0.513 176.513 176.094 -0.158 0.000 1.037 61 V CA -0.905 61.369 62.300 -0.043 0.000 0.908 61 V CB 1.172 33.044 31.823 0.082 0.000 0.985 61 V HN 0.308 nan 8.190 nan 0.000 0.454 62 W N 2.998 124.239 121.300 -0.098 0.000 2.238 62 W HA 0.545 5.204 4.660 -0.001 0.000 0.321 62 W C 0.699 177.139 176.519 -0.133 0.000 1.293 62 W CA 0.584 57.873 57.345 -0.092 0.000 1.204 62 W CB 1.188 30.603 29.460 -0.076 0.000 1.167 62 W HN 0.643 nan 8.180 nan 0.000 0.553 63 T N 1.647 116.258 114.554 0.095 0.000 2.711 63 T HA 0.245 4.595 4.350 -0.000 0.000 0.302 63 T C -0.560 173.974 174.700 -0.277 0.000 1.373 63 T CA -0.939 61.039 62.100 -0.203 0.000 1.000 63 T CB 0.340 69.033 68.868 -0.290 0.000 1.483 63 T HN 0.475 nan 8.240 nan 0.000 0.499 64 N N 0.521 118.897 118.700 -0.540 0.000 2.317 64 N HA 0.271 5.011 4.740 -0.000 0.000 0.245 64 N C 1.307 176.524 175.510 -0.488 0.000 1.294 64 N CA 0.165 52.715 53.050 -0.832 0.000 0.924 64 N CB 0.301 37.728 38.487 -1.766 0.000 1.186 64 N HN 0.381 nan 8.380 nan 0.000 0.495 65 S N -1.132 114.279 115.700 -0.481 0.000 2.372 65 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 65 S C 0.697 175.188 174.600 -0.182 0.000 1.044 65 S CA 1.168 59.195 58.200 -0.288 0.000 1.050 65 S CB -0.327 62.728 63.200 -0.240 0.000 0.901 65 S HN 0.534 nan 8.310 nan 0.000 0.447 66 V N -0.576 119.251 119.914 -0.144 0.000 3.098 66 V HA 0.492 4.612 4.120 -0.000 0.000 0.294 66 V C -1.824 174.205 176.094 -0.108 0.000 1.351 66 V CA -0.972 61.287 62.300 -0.068 0.000 0.999 66 V CB 1.578 33.420 31.823 0.033 0.000 1.104 66 V HN 0.442 nan 8.190 nan 0.000 0.438 67 C N 3.633 122.782 119.300 -0.251 0.000 3.171 67 C HA 1.099 5.559 4.460 -0.000 0.000 0.308 67 C C 0.517 174.976 174.990 -0.885 0.000 1.334 67 C CA 0.028 58.678 59.018 -0.613 0.000 1.473 67 C CB 1.081 28.464 27.740 -0.595 0.000 1.866 67 C HN 1.554 nan 8.230 nan 0.000 0.465 68 G N -0.219 107.659 108.800 -1.537 0.000 2.427 68 G HA2 0.595 4.555 3.960 -0.000 0.000 0.306 68 G HA3 0.595 4.555 3.960 -0.000 0.000 0.306 68 G C -2.373 172.007 174.900 -0.866 0.000 1.280 68 G CA -0.548 43.946 45.100 -1.009 0.000 0.837 68 G HN 0.755 nan 8.290 nan 0.000 0.482 69 H N 0.560 119.650 119.070 0.033 0.000 2.727 69 H HA 0.532 5.088 4.556 -0.000 0.000 0.330 69 H C -2.459 173.028 175.328 0.264 0.000 0.986 69 H CA -1.362 54.799 56.048 0.188 0.000 1.251 69 H CB 1.811 31.656 29.762 0.138 0.000 1.493 69 H HN 0.242 nan 8.280 nan 0.000 0.515 70 P HA -0.023 nan 4.420 nan 0.000 0.266 70 P C -0.221 177.157 177.300 0.130 0.000 1.195 70 P CA -0.134 63.088 63.100 0.204 0.000 0.768 70 P CB 0.837 32.634 31.700 0.161 0.000 0.838 71 Q N 1.200 121.023 119.800 0.038 0.000 2.180 71 Q HA 0.327 4.667 4.340 -0.000 0.000 0.241 71 Q C -0.156 175.903 176.000 0.098 0.000 0.970 71 Q CA -1.223 54.556 55.803 -0.041 0.000 0.919 71 Q CB 0.453 29.078 28.738 -0.188 0.000 1.222 71 Q HN 0.290 nan 8.270 nan 0.000 0.482 72 L N 1.129 122.520 121.223 0.280 0.000 2.615 72 L HA 0.054 4.394 4.340 -0.000 0.000 0.284 72 L C 1.251 178.190 176.870 0.115 0.000 1.237 72 L CA 2.405 57.381 54.840 0.227 0.000 0.905 72 L CB -0.516 41.700 42.059 0.260 0.000 1.149 72 L HN 0.944 nan 8.230 nan 0.000 0.499 73 G N 2.582 111.427 108.800 0.075 0.000 2.184 73 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 73 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 73 G C 0.321 175.239 174.900 0.031 0.000 0.975 73 G CA 0.451 45.579 45.100 0.046 0.000 0.642 73 G HN 0.758 nan 8.290 nan 0.000 0.536 74 E N 0.932 121.151 120.200 0.032 0.000 2.204 74 E HA 0.595 4.945 4.350 -0.000 0.000 0.276 74 E C 0.833 177.431 176.600 -0.003 0.000 0.974 74 E CA -0.036 56.367 56.400 0.004 0.000 0.815 74 E CB 0.920 30.617 29.700 -0.005 0.000 1.119 74 E HN 0.449 nan 8.360 nan 0.000 0.393 75 S N 2.741 118.425 115.700 -0.027 0.000 2.592 75 S HA 0.095 4.565 4.470 -0.000 0.000 0.271 75 S C 0.648 175.193 174.600 -0.093 0.000 1.326 75 S CA -0.116 58.064 58.200 -0.033 0.000 1.024 75 S CB 0.974 64.153 63.200 -0.034 0.000 0.921 75 S HN 0.714 nan 8.310 nan 0.000 0.527 76 N N 1.273 119.932 118.700 -0.070 0.000 2.149 76 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 76 N C 1.319 176.531 175.510 -0.498 0.000 1.019 76 N CA 1.589 54.541 53.050 -0.163 0.000 0.857 76 N CB -0.215 38.322 38.487 0.084 0.000 0.997 76 N HN 0.705 nan 8.380 nan 0.000 0.426 77 E N 0.651 120.609 120.200 -0.403 0.000 2.150 77 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 77 E C 1.122 177.482 176.600 -0.399 0.000 0.985 77 E CA 0.788 56.882 56.400 -0.510 0.000 0.814 77 E CB 0.002 29.543 29.700 -0.264 0.000 0.752 77 E HN 0.294 nan 8.360 nan 0.000 0.466 78 D N 0.026 120.264 120.400 -0.271 0.000 2.183 78 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 78 D C 1.822 177.967 176.300 -0.259 0.000 0.969 78 D CA 1.201 55.081 54.000 -0.201 0.000 0.842 78 D CB -0.168 40.562 40.800 -0.118 0.000 0.957 78 D HN 0.189 nan 8.370 nan 0.000 0.484 79 A N 0.591 123.193 122.820 -0.363 0.000 1.877 79 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 79 A C 2.528 179.670 177.584 -0.737 0.000 1.186 79 A CA 1.256 53.031 52.037 -0.436 0.000 0.620 79 A CB -0.780 17.961 19.000 -0.432 0.000 0.822 79 A HN 0.136 nan 8.150 nan 0.000 0.443 80 V N 0.266 119.517 119.914 -1.106 0.000 2.255 80 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 80 V C 2.442 178.344 176.094 -0.320 0.000 1.051 80 V CA 2.141 63.891 62.300 -0.915 0.000 1.018 80 V CB -0.722 30.617 31.823 -0.807 0.000 0.641 80 V HN 0.580 nan 8.190 nan 0.000 0.445 81 I N -0.373 120.040 120.570 -0.262 0.000 2.163 81 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 81 I C 2.770 178.854 176.117 -0.056 0.000 1.085 81 I CA 2.081 63.310 61.300 -0.119 0.000 1.347 81 I CB -0.439 37.498 38.000 -0.106 0.000 1.044 81 I HN 0.252 nan 8.210 nan 0.000 0.408 82 R N 0.655 121.116 120.500 -0.065 0.000 2.073 82 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 82 R C 2.518 178.873 176.300 0.091 0.000 1.134 82 R CA 1.367 57.471 56.100 0.005 0.000 0.952 82 R CB -0.077 30.214 30.300 -0.014 0.000 0.850 82 R HN 0.144 nan 8.270 nan 0.000 0.433 83 R N 0.235 120.816 120.500 0.136 0.000 2.092 83 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 83 R C 2.295 178.702 176.300 0.178 0.000 1.119 83 R CA 1.128 57.381 56.100 0.255 0.000 0.970 83 R CB -1.111 29.449 30.300 0.433 0.000 0.864 83 R HN 0.389 nan 8.270 nan 0.000 0.440 84 C N 0.045 119.411 119.300 0.110 0.000 2.413 84 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 84 C C 2.688 177.704 174.990 0.043 0.000 1.265 84 C CA 0.616 59.669 59.018 0.059 0.000 1.752 84 C CB -0.729 27.033 27.740 0.037 0.000 1.998 84 C HN 0.469 nan 8.230 nan 0.000 0.489 85 R N -0.971 119.568 120.500 0.064 0.000 2.092 85 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 85 R C 2.220 178.574 176.300 0.091 0.000 1.119 85 R CA 1.564 57.702 56.100 0.062 0.000 0.970 85 R CB -0.482 29.857 30.300 0.064 0.000 0.864 85 R HN 0.669 nan 8.270 nan 0.000 0.440 86 Y N 1.693 121.999 120.300 0.009 0.000 2.220 86 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 86 Y C 1.683 177.585 175.900 0.002 0.000 1.129 86 Y CA 1.365 59.471 58.100 0.010 0.000 1.161 86 Y CB 0.118 38.592 38.460 0.023 0.000 0.997 86 Y HN -0.015 nan 8.280 nan 0.000 0.522 87 E N -0.632 119.471 120.200 -0.161 0.000 2.190 87 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 87 E C 1.618 178.095 176.600 -0.205 0.000 0.978 87 E CA 0.982 57.220 56.400 -0.269 0.000 0.839 87 E CB 0.219 29.861 29.700 -0.097 0.000 0.787 87 E HN 0.446 nan 8.360 nan 0.000 0.473 88 L N -1.470 119.674 121.223 -0.132 0.000 2.840 88 L HA 0.293 4.633 4.340 -0.000 0.000 0.249 88 L C 1.224 178.036 176.870 -0.096 0.000 1.119 88 L CA 0.282 55.039 54.840 -0.137 0.000 0.930 88 L CB 0.853 42.839 42.059 -0.123 0.000 1.295 88 L HN 0.220 nan 8.230 nan 0.000 0.534 89 G N 1.476 110.241 108.800 -0.058 0.000 2.168 89 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 89 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 89 G C 0.026 174.924 174.900 -0.003 0.000 0.997 89 G CA 0.552 45.636 45.100 -0.025 0.000 0.708 89 G HN 0.176 nan 8.290 nan 0.000 0.520 90 V N 0.370 120.285 119.914 0.001 0.000 2.483 90 V HA 0.638 4.758 4.120 -0.000 0.000 0.295 90 V C -0.004 176.112 176.094 0.036 0.000 1.035 90 V CA -1.052 61.263 62.300 0.026 0.000 0.896 90 V CB 1.696 33.540 31.823 0.036 0.000 0.986 90 V HN 0.265 nan 8.190 nan 0.000 0.447 91 E N 5.696 125.922 120.200 0.043 0.000 2.343 91 E HA 0.469 4.819 4.350 -0.000 0.000 0.269 91 E C -0.329 176.307 176.600 0.060 0.000 1.047 91 E CA 0.008 56.433 56.400 0.042 0.000 0.874 91 E CB 1.722 31.444 29.700 0.037 0.000 1.033 91 E HN 0.725 nan 8.360 nan 0.000 0.409 92 I N -2.507 118.096 120.570 0.055 0.000 3.074 92 I HA 0.515 4.685 4.170 -0.000 0.000 0.310 92 I C 0.206 176.368 176.117 0.075 0.000 1.153 92 I CA -1.083 60.264 61.300 0.079 0.000 0.993 92 I CB 2.072 40.117 38.000 0.076 0.000 1.237 92 I HN 0.323 nan 8.210 nan 0.000 0.443 93 T N -0.133 114.486 114.554 0.107 0.000 2.828 93 T HA 0.429 4.779 4.350 -0.000 0.000 0.290 93 T C -2.550 172.208 174.700 0.098 0.000 1.019 93 T CA -1.431 60.732 62.100 0.105 0.000 1.031 93 T CB 0.134 69.086 68.868 0.141 0.000 1.001 93 T HN 0.494 nan 8.240 nan 0.000 0.531 94 P HA 0.185 nan 4.420 nan 0.000 0.260 94 P C -2.358 175.013 177.300 0.118 0.000 1.185 94 P CA -0.715 62.429 63.100 0.072 0.000 0.763 94 P CB -0.684 31.057 31.700 0.069 0.000 0.776 95 P HA 0.046 nan 4.420 nan 0.000 0.267 95 P C -0.194 177.277 177.300 0.286 0.000 1.205 95 P CA 0.257 63.447 63.100 0.150 0.000 0.765 95 P CB 0.484 32.159 31.700 -0.043 0.000 0.828 96 E N 1.968 122.367 120.200 0.333 0.000 2.249 96 E HA 0.241 4.591 4.350 -0.000 0.000 0.280 96 E C -0.504 176.258 176.600 0.270 0.000 1.016 96 E CA -0.633 55.953 56.400 0.309 0.000 0.830 96 E CB 0.705 30.617 29.700 0.354 0.000 1.081 96 E HN 0.272 nan 8.360 nan 0.000 0.395 97 S N 4.420 120.209 115.700 0.148 0.000 2.474 97 S HA 0.168 4.638 4.470 -0.000 0.000 0.276 97 S C 0.802 175.356 174.600 -0.076 0.000 1.227 97 S CA -0.446 57.678 58.200 -0.127 0.000 1.050 97 S CB 0.073 63.211 63.200 -0.103 0.000 0.939 97 S HN 0.578 nan 8.310 nan 0.000 0.490 98 I N 2.289 122.783 120.570 -0.126 0.000 4.403 98 I HA 0.486 4.656 4.170 -0.000 0.000 0.331 98 I C -0.565 175.550 176.117 -0.003 0.000 1.327 98 I CA -0.350 60.915 61.300 -0.057 0.000 1.175 98 I CB 0.580 38.535 38.000 -0.076 0.000 1.165 98 I HN 0.580 nan 8.210 nan 0.000 0.413 99 Y N 3.884 124.078 120.300 -0.177 0.000 2.583 99 Y HA 0.425 4.975 4.550 -0.000 0.000 0.303 99 Y C -2.615 173.244 175.900 -0.068 0.000 1.108 99 Y CA -2.917 55.123 58.100 -0.099 0.000 1.252 99 Y CB 0.590 38.989 38.460 -0.102 0.000 1.114 99 Y HN -0.046 nan 8.280 nan 0.000 0.594 100 P HA -0.044 nan 4.420 nan 0.000 0.225 100 P C 0.561 177.886 177.300 0.043 0.000 1.156 100 P CA 1.388 64.491 63.100 0.005 0.000 0.787 100 P CB 0.428 32.136 31.700 0.013 0.000 0.802 101 D N -1.691 118.784 120.400 0.125 0.000 2.363 101 D HA -0.018 4.622 4.640 -0.000 0.000 0.214 101 D C 0.312 176.603 176.300 -0.016 0.000 1.093 101 D CA -0.819 53.231 54.000 0.083 0.000 0.837 101 D CB -0.952 39.936 40.800 0.147 0.000 0.948 101 D HN 0.045 nan 8.370 nan 0.000 0.507 102 F N 2.597 122.265 119.950 -0.470 0.000 2.608 102 F HA 0.208 4.735 4.527 -0.000 0.000 0.380 102 F C 0.437 176.086 175.800 -0.251 0.000 1.083 102 F CA -0.139 57.421 58.000 -0.734 0.000 1.266 102 F CB 0.477 38.717 39.000 -1.267 0.000 1.076 102 F HN -0.248 nan 8.300 nan 0.000 0.574 103 R N 6.584 126.563 120.500 -0.867 0.000 2.750 103 R HA 0.599 4.939 4.340 -0.000 0.000 0.281 103 R C -1.825 173.997 176.300 -0.796 0.000 0.972 103 R CA -0.912 54.806 56.100 -0.637 0.000 0.912 103 R CB 2.054 32.179 30.300 -0.291 0.000 1.187 103 R HN 0.742 nan 8.270 nan 0.000 0.464 104 F N 1.411 120.973 119.950 -0.647 0.000 2.654 104 F HA 0.487 5.014 4.527 -0.000 0.000 0.314 104 F C -1.825 173.883 175.800 -0.154 0.000 1.116 104 F CA -0.924 56.835 58.000 -0.402 0.000 1.017 104 F CB 1.378 40.150 39.000 -0.379 0.000 1.285 104 F HN 0.359 nan 8.300 nan 0.000 0.448 105 R N 3.960 124.258 120.500 -0.336 0.000 2.599 105 R HA 0.931 5.271 4.340 -0.000 0.000 0.295 105 R C -1.769 174.458 176.300 -0.123 0.000 0.963 105 R CA -0.828 55.045 56.100 -0.377 0.000 0.883 105 R CB 1.901 32.099 30.300 -0.170 0.000 1.171 105 R HN 1.214 nan 8.270 nan 0.000 0.450 106 A N 2.192 124.976 122.820 -0.059 0.000 2.594 106 A HA 0.434 4.754 4.320 -0.000 0.000 0.296 106 A C -1.293 176.504 177.584 0.355 0.000 1.061 106 A CA -0.671 51.552 52.037 0.310 0.000 0.689 106 A CB 1.952 21.364 19.000 0.686 0.000 1.280 106 A HN 0.588 nan 8.150 nan 0.000 0.406 107 T N 2.378 117.100 114.554 0.279 0.000 2.795 107 T HA 0.509 4.859 4.350 -0.000 0.000 0.282 107 T C -0.203 174.503 174.700 0.010 0.000 0.980 107 T CA -0.317 61.838 62.100 0.092 0.000 1.012 107 T CB 1.013 69.906 68.868 0.041 0.000 0.936 107 T HN 0.784 nan 8.240 nan 0.000 0.457 108 D N 3.004 123.116 120.400 -0.480 0.000 2.387 108 D HA 0.190 4.830 4.640 -0.000 0.000 0.251 108 D C -1.878 174.166 176.300 -0.427 0.000 1.141 108 D CA -2.185 51.227 54.000 -0.980 0.000 0.987 108 D CB 1.061 40.734 40.800 -1.879 0.000 1.116 108 D HN 0.091 nan 8.370 nan 0.000 0.491 109 P HA -0.077 nan 4.420 nan 0.000 0.223 109 P C 0.796 178.022 177.300 -0.124 0.000 1.144 109 P CA 1.381 64.403 63.100 -0.129 0.000 0.783 109 P CB 0.087 31.744 31.700 -0.072 0.000 0.771 110 S N -2.728 112.866 115.700 -0.177 0.000 2.650 110 S HA 0.446 4.916 4.470 -0.000 0.000 0.240 110 S C 1.310 175.836 174.600 -0.124 0.000 1.007 110 S CA 0.206 58.333 58.200 -0.121 0.000 0.984 110 S CB -0.579 62.559 63.200 -0.104 0.000 0.910 110 S HN 0.236 nan 8.310 nan 0.000 0.509 111 G N 1.496 110.205 108.800 -0.152 0.000 2.141 111 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.242 111 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.242 111 G C -0.085 174.732 174.900 -0.138 0.000 0.982 111 G CA -0.001 45.028 45.100 -0.118 0.000 0.662 111 G HN 0.502 nan 8.290 nan 0.000 0.527 112 I N 1.385 121.827 120.570 -0.214 0.000 2.496 112 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 112 I C 0.995 177.006 176.117 -0.177 0.000 1.080 112 I CA -0.576 60.608 61.300 -0.193 0.000 1.404 112 I CB 1.078 38.940 38.000 -0.229 0.000 1.403 112 I HN -0.088 nan 8.210 nan 0.000 0.539 113 V N 6.370 126.250 119.914 -0.056 0.000 2.481 113 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 113 V C 0.316 176.477 176.094 0.112 0.000 1.042 113 V CA -0.762 61.548 62.300 0.018 0.000 0.928 113 V CB 1.756 33.592 31.823 0.020 0.000 0.986 113 V HN 0.582 nan 8.190 nan 0.000 0.462 114 E N 3.535 123.822 120.200 0.145 0.000 2.151 114 E HA 0.383 4.733 4.350 -0.000 0.000 0.275 114 E C -0.988 175.458 176.600 -0.258 0.000 0.936 114 E CA -0.427 56.016 56.400 0.071 0.000 0.777 114 E CB 1.733 31.515 29.700 0.138 0.000 1.108 114 E HN 0.621 nan 8.360 nan 0.000 0.401 115 N N 3.146 121.733 118.700 -0.188 0.000 2.617 115 N HA 0.159 4.899 4.740 -0.000 0.000 0.263 115 N C -1.444 173.801 175.510 -0.443 0.000 1.074 115 N CA -0.141 52.726 53.050 -0.305 0.000 0.841 115 N CB 0.691 39.112 38.487 -0.110 0.000 1.221 115 N HN 0.288 nan 8.380 nan 0.000 0.529 116 E N 0.823 120.726 120.200 -0.494 0.000 2.340 116 E HA 0.371 4.721 4.350 -0.000 0.000 0.273 116 E C -0.856 175.600 176.600 -0.239 0.000 0.891 116 E CA -1.092 55.062 56.400 -0.410 0.000 0.757 116 E CB 2.530 32.065 29.700 -0.277 0.000 1.231 116 E HN 0.072 nan 8.360 nan 0.000 0.439 117 V N 1.666 121.481 119.914 -0.166 0.000 2.408 117 V HA 0.099 4.219 4.120 -0.000 0.000 0.267 117 V C -0.351 175.729 176.094 -0.023 0.000 1.047 117 V CA -0.292 61.953 62.300 -0.091 0.000 0.937 117 V CB 0.768 32.567 31.823 -0.040 0.000 0.999 117 V HN 0.795 nan 8.190 nan 0.000 0.472 118 C N 9.121 128.422 119.300 0.002 0.000 3.328 118 C HA 0.445 4.904 4.460 -0.000 0.000 0.230 118 C C -2.387 172.707 174.990 0.173 0.000 1.232 118 C CA -2.037 57.054 59.018 0.121 0.000 1.431 118 C CB 0.268 28.123 27.740 0.192 0.000 1.818 118 C HN 0.710 nan 8.230 nan 0.000 0.484 119 P HA 0.111 nan 4.420 nan 0.000 0.265 119 P C -0.378 176.902 177.300 -0.034 0.000 1.187 119 P CA 0.716 63.817 63.100 0.001 0.000 0.766 119 P CB 0.765 32.462 31.700 -0.005 0.000 0.820 120 V N 3.979 123.765 119.914 -0.214 0.000 2.547 120 V HA 0.474 4.594 4.120 -0.000 0.000 0.299 120 V C 0.136 175.998 176.094 -0.386 0.000 1.040 120 V CA -0.273 61.981 62.300 -0.076 0.000 0.913 120 V CB 0.782 32.621 31.823 0.026 0.000 0.992 120 V HN 0.351 nan 8.190 nan 0.000 0.449 121 F N 1.220 121.283 119.950 0.187 0.000 2.611 121 F HA 0.876 5.403 4.527 -0.000 0.000 0.324 121 F C 0.329 176.191 175.800 0.103 0.000 1.061 121 F CA -0.761 57.313 58.000 0.125 0.000 0.954 121 F CB 1.994 41.057 39.000 0.106 0.000 1.301 121 F HN 0.601 nan 8.300 nan 0.000 0.482 122 A N 0.802 123.707 122.820 0.141 0.000 2.401 122 A HA 0.998 5.318 4.320 -0.000 0.000 0.310 122 A C -1.286 176.171 177.584 -0.212 0.000 1.075 122 A CA -0.336 51.593 52.037 -0.179 0.000 0.746 122 A CB 1.447 19.965 19.000 -0.804 0.000 1.277 122 A HN 1.270 nan 8.150 nan 0.000 0.425 123 A N 1.331 124.069 122.820 -0.137 0.000 2.602 123 A HA 0.829 5.149 4.320 -0.000 0.000 0.290 123 A C -1.036 176.731 177.584 0.305 0.000 1.114 123 A CA -0.802 51.319 52.037 0.140 0.000 0.683 123 A CB 1.117 20.209 19.000 0.152 0.000 1.281 123 A HN 0.709 nan 8.150 nan 0.000 0.416 124 R N 0.860 121.587 120.500 0.379 0.000 2.474 124 R HA 0.560 4.900 4.340 -0.000 0.000 0.295 124 R C -0.173 176.270 176.300 0.239 0.000 0.980 124 R CA -0.079 56.233 56.100 0.354 0.000 0.934 124 R CB 1.445 31.925 30.300 0.299 0.000 1.101 124 R HN 0.946 nan 8.270 nan 0.000 0.469 125 T N -1.821 112.876 114.554 0.238 0.000 2.897 125 T HA 0.178 4.528 4.350 -0.000 0.000 0.294 125 T C 1.070 175.842 174.700 0.120 0.000 1.004 125 T CA -0.494 61.715 62.100 0.181 0.000 1.106 125 T CB 1.102 70.115 68.868 0.242 0.000 0.949 125 T HN 0.674 nan 8.240 nan 0.000 0.520 126 T N -1.799 112.809 114.554 0.091 0.000 3.084 126 T HA 0.381 4.731 4.350 -0.000 0.000 0.270 126 T C 0.597 175.325 174.700 0.046 0.000 1.008 126 T CA -0.026 62.110 62.100 0.061 0.000 0.900 126 T CB -0.244 68.657 68.868 0.054 0.000 1.084 126 T HN 0.923 nan 8.240 nan 0.000 0.538 127 S N 0.344 116.077 115.700 0.056 0.000 2.697 127 S HA 0.863 5.333 4.470 -0.000 0.000 0.289 127 S C -0.118 174.517 174.600 0.058 0.000 1.149 127 S CA -0.724 57.503 58.200 0.045 0.000 0.850 127 S CB 1.287 64.510 63.200 0.040 0.000 1.151 127 S HN 0.570 nan 8.310 nan 0.000 0.491 128 A N 0.692 123.542 122.820 0.049 0.000 2.386 128 A HA 0.578 4.898 4.320 -0.000 0.000 0.246 128 A C 0.142 177.765 177.584 0.064 0.000 1.089 128 A CA -0.563 51.513 52.037 0.065 0.000 0.790 128 A CB -0.421 18.610 19.000 0.051 0.000 1.042 128 A HN 0.812 nan 8.150 nan 0.000 0.497 129 L N 0.686 121.950 121.223 0.069 0.000 2.395 129 L HA 0.300 4.640 4.340 -0.000 0.000 0.269 129 L C 0.039 176.892 176.870 -0.028 0.000 1.133 129 L CA -0.270 54.561 54.840 -0.016 0.000 0.812 129 L CB 0.622 42.593 42.059 -0.146 0.000 1.125 129 L HN 0.601 nan 8.230 nan 0.000 0.452 130 Q N 3.664 123.432 119.800 -0.052 0.000 2.674 130 Q HA 0.379 4.718 4.340 -0.000 0.000 0.249 130 Q C -0.585 175.364 176.000 -0.084 0.000 1.011 130 Q CA -0.551 55.225 55.803 -0.044 0.000 0.734 130 Q CB 1.586 30.311 28.738 -0.022 0.000 1.201 130 Q HN 0.430 nan 8.270 nan 0.000 0.498 131 I N 1.813 122.320 120.570 -0.104 0.000 2.710 131 I HA -0.043 4.127 4.170 -0.000 0.000 0.286 131 I C 0.940 176.992 176.117 -0.108 0.000 1.181 131 I CA 0.143 61.365 61.300 -0.131 0.000 1.430 131 I CB 0.174 38.114 38.000 -0.100 0.000 1.367 131 I HN 0.316 nan 8.210 nan 0.000 0.577 132 N N 6.073 124.677 118.700 -0.161 0.000 2.469 132 N HA 0.047 4.787 4.740 -0.000 0.000 0.239 132 N C 0.548 175.971 175.510 -0.145 0.000 1.053 132 N CA -0.215 52.721 53.050 -0.190 0.000 0.937 132 N CB 0.538 38.801 38.487 -0.372 0.000 1.163 132 N HN 0.309 nan 8.380 nan 0.000 0.509 133 D N 1.612 121.959 120.400 -0.088 0.000 2.265 133 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 133 D C 0.502 176.765 176.300 -0.061 0.000 0.977 133 D CA 0.976 54.939 54.000 -0.061 0.000 0.871 133 D CB 0.285 41.064 40.800 -0.034 0.000 0.925 133 D HN 0.593 nan 8.370 nan 0.000 0.485 134 D N 0.483 120.840 120.400 -0.071 0.000 2.310 134 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 134 D C 1.543 177.817 176.300 -0.044 0.000 0.965 134 D CA 0.779 54.755 54.000 -0.041 0.000 0.879 134 D CB 0.282 41.074 40.800 -0.013 0.000 0.921 134 D HN 0.366 nan 8.370 nan 0.000 0.510 135 E N -0.430 119.712 120.200 -0.096 0.000 2.441 135 E HA 0.128 4.478 4.350 -0.000 0.000 0.212 135 E C 0.178 176.730 176.600 -0.080 0.000 0.840 135 E CA 0.192 56.548 56.400 -0.074 0.000 1.143 135 E CB 1.841 31.464 29.700 -0.128 0.000 1.153 135 E HN -0.019 nan 8.360 nan 0.000 0.539 136 V N 3.415 123.267 119.914 -0.104 0.000 2.577 136 V HA 0.219 4.339 4.120 -0.000 0.000 0.303 136 V C 0.783 176.817 176.094 -0.100 0.000 1.042 136 V CA -0.285 61.947 62.300 -0.113 0.000 0.872 136 V CB 1.659 33.410 31.823 -0.121 0.000 0.998 136 V HN 0.180 nan 8.190 nan 0.000 0.423 137 M N 0.673 120.190 119.600 -0.139 0.000 2.461 137 M HA 0.526 5.006 4.480 -0.000 0.000 0.255 137 M C -0.042 176.184 176.300 -0.124 0.000 1.137 137 M CA 0.811 56.039 55.300 -0.120 0.000 1.086 137 M CB 0.731 33.248 32.600 -0.138 0.000 1.356 137 M HN 0.548 nan 8.290 nan 0.000 0.487 138 D N 0.020 120.305 120.400 -0.192 0.000 2.622 138 D HA 0.465 5.105 4.640 -0.000 0.000 0.255 138 D C -1.903 174.365 176.300 -0.054 0.000 1.246 138 D CA -0.255 53.657 54.000 -0.148 0.000 0.795 138 D CB 1.920 42.577 40.800 -0.238 0.000 1.369 138 D HN 0.283 nan 8.370 nan 0.000 0.425 139 Y N -0.681 119.626 120.300 0.012 0.000 2.689 139 Y HA 0.747 5.297 4.550 0.000 0.000 0.333 139 Y C -1.734 174.247 175.900 0.135 0.000 1.208 139 Y CA -0.857 57.273 58.100 0.050 0.000 1.055 139 Y CB 1.186 39.557 38.460 -0.149 0.000 1.304 139 Y HN 0.208 nan 8.280 nan 0.000 0.455 140 Q N 0.809 120.692 119.800 0.138 0.000 2.340 140 Q HA 0.403 4.743 4.340 -0.000 0.000 0.276 140 Q C -2.405 173.546 176.000 -0.082 0.000 1.048 140 Q CA -0.749 55.036 55.803 -0.030 0.000 0.832 140 Q CB 1.888 30.583 28.738 -0.071 0.000 1.373 140 Q HN 0.781 nan 8.270 nan 0.000 0.409 141 W N 3.033 124.410 121.300 0.128 0.000 2.335 141 W HA 0.583 5.243 4.660 0.000 0.000 0.306 141 W C -0.398 176.142 176.519 0.034 0.000 1.216 141 W CA -0.221 57.177 57.345 0.088 0.000 1.237 141 W CB 0.860 30.383 29.460 0.104 0.000 1.243 141 W HN 0.498 nan 8.180 nan 0.000 0.493 142 C N 1.553 121.000 119.300 0.244 0.000 3.154 142 C HA 0.406 4.866 4.460 -0.000 0.000 0.312 142 C C -0.492 174.583 174.990 0.142 0.000 1.349 142 C CA -1.060 58.036 59.018 0.130 0.000 1.518 142 C CB 1.651 29.408 27.740 0.029 0.000 1.934 142 C HN 0.413 nan 8.230 nan 0.000 0.462 143 D N 1.244 121.700 120.400 0.093 0.000 2.312 143 D HA 0.272 4.912 4.640 -0.000 0.000 0.252 143 D C 0.832 177.173 176.300 0.067 0.000 1.150 143 D CA -0.367 53.689 54.000 0.092 0.000 0.870 143 D CB 0.967 41.804 40.800 0.061 0.000 1.153 143 D HN 0.465 nan 8.370 nan 0.000 0.457 144 L N 3.845 125.140 121.223 0.120 0.000 2.013 144 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 144 L C 1.982 178.830 176.870 -0.036 0.000 1.073 144 L CA 2.211 57.113 54.840 0.103 0.000 0.753 144 L CB -0.712 41.474 42.059 0.212 0.000 0.890 144 L HN 0.492 nan 8.230 nan 0.000 0.432 145 A N -0.782 121.991 122.820 -0.077 0.000 1.892 145 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 145 A C 2.033 179.376 177.584 -0.401 0.000 1.188 145 A CA 2.130 54.013 52.037 -0.257 0.000 0.631 145 A CB -0.968 17.931 19.000 -0.168 0.000 0.822 145 A HN 0.590 nan 8.150 nan 0.000 0.447 146 D N -0.317 119.998 120.400 -0.142 0.000 2.084 146 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 146 D C 2.137 178.392 176.300 -0.076 0.000 0.990 146 D CA 1.616 55.594 54.000 -0.037 0.000 0.826 146 D CB -0.627 40.179 40.800 0.010 0.000 0.971 146 D HN 0.216 nan 8.370 nan 0.000 0.453 147 V N 1.329 121.184 119.914 -0.098 0.000 2.332 147 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 147 V C 2.673 178.640 176.094 -0.211 0.000 1.055 147 V CA 1.208 63.416 62.300 -0.154 0.000 1.038 147 V CB -0.524 31.232 31.823 -0.113 0.000 0.651 147 V HN 0.205 nan 8.190 nan 0.000 0.450 148 L N -0.928 120.175 121.223 -0.199 0.000 2.083 148 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 148 L C 2.477 179.264 176.870 -0.139 0.000 1.083 148 L CA 1.788 56.506 54.840 -0.204 0.000 0.752 148 L CB -0.808 41.118 42.059 -0.223 0.000 0.899 148 L HN 0.448 nan 8.230 nan 0.000 0.433 149 H N -0.848 118.174 119.070 -0.081 0.000 2.353 149 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 149 H C 2.313 177.595 175.328 -0.077 0.000 1.090 149 H CA 0.757 56.767 56.048 -0.065 0.000 1.327 149 H CB -0.107 29.629 29.762 -0.042 0.000 1.383 149 H HN 0.378 nan 8.280 nan 0.000 0.508 150 G N 0.514 109.330 108.800 0.027 0.000 2.408 150 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 150 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 150 G C 1.644 176.526 174.900 -0.029 0.000 1.150 150 G CA 0.618 45.733 45.100 0.026 0.000 0.776 150 G HN 0.297 nan 8.290 nan 0.000 0.542 151 I N 0.766 121.175 120.570 -0.269 0.000 2.315 151 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 151 I C 2.430 178.473 176.117 -0.124 0.000 1.117 151 I CA 1.534 62.625 61.300 -0.348 0.000 1.404 151 I CB -0.123 37.602 38.000 -0.459 0.000 1.071 151 I HN 0.193 nan 8.210 nan 0.000 0.419 152 D N 0.920 121.277 120.400 -0.070 0.000 2.097 152 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 152 D C 2.142 178.437 176.300 -0.008 0.000 0.989 152 D CA 1.590 55.580 54.000 -0.017 0.000 0.827 152 D CB 0.130 40.944 40.800 0.023 0.000 0.966 152 D HN 0.283 nan 8.370 nan 0.000 0.456 153 A N -0.689 122.124 122.820 -0.012 0.000 1.854 153 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 153 A C 1.577 179.118 177.584 -0.071 0.000 1.192 153 A CA 1.795 53.824 52.037 -0.013 0.000 0.611 153 A CB -0.481 18.513 19.000 -0.010 0.000 0.832 153 A HN 0.398 nan 8.150 nan 0.000 0.442 154 T N -3.633 110.784 114.554 -0.229 0.000 3.504 154 T HA 0.432 4.782 4.350 -0.000 0.000 0.286 154 T C -2.061 172.139 174.700 -0.833 0.000 1.530 154 T CA -1.162 60.457 62.100 -0.800 0.000 1.652 154 T CB 1.316 69.537 68.868 -1.077 0.000 0.895 154 T HN 0.178 nan 8.240 nan 0.000 0.674 155 P HA -0.085 nan 4.420 nan 0.000 0.219 155 P C 1.612 178.898 177.300 -0.024 0.000 1.146 155 P CA 0.892 63.953 63.100 -0.064 0.000 0.808 155 P CB -0.231 31.481 31.700 0.020 0.000 0.779 156 W N -0.359 121.007 121.300 0.110 0.000 2.721 156 W HA 0.298 4.958 4.660 -0.001 0.000 0.245 156 W C 1.132 177.634 176.519 -0.029 0.000 1.276 156 W CA 0.401 57.778 57.345 0.054 0.000 1.342 156 W CB -1.505 27.978 29.460 0.038 0.000 1.135 156 W HN -0.055 nan 8.180 nan 0.000 0.654 157 A N -0.114 122.472 122.820 -0.390 0.000 2.251 157 A HA 0.351 4.671 4.320 -0.000 0.000 0.209 157 A C -0.198 176.895 177.584 -0.819 0.000 1.187 157 A CA 0.200 51.875 52.037 -0.603 0.000 0.823 157 A CB -0.593 17.730 19.000 -1.128 0.000 0.846 157 A HN 0.153 nan 8.150 nan 0.000 0.486 158 F N -1.411 118.473 119.950 -0.110 0.000 2.650 158 F HA 0.459 4.987 4.527 0.001 0.000 0.320 158 F C 0.822 176.447 175.800 -0.292 0.000 1.091 158 F CA -0.757 57.142 58.000 -0.168 0.000 0.962 158 F CB 1.065 39.926 39.000 -0.231 0.000 1.363 158 F HN -0.026 nan 8.300 nan 0.000 0.482 159 S N 0.800 116.284 115.700 -0.360 0.000 2.568 159 S HA 0.172 4.642 4.470 -0.000 0.000 0.282 159 S C -2.139 172.003 174.600 -0.764 0.000 1.338 159 S CA -0.749 56.883 58.200 -0.947 0.000 1.045 159 S CB 0.976 62.921 63.200 -2.092 0.000 0.873 159 S HN 0.389 nan 8.310 nan 0.000 0.516 160 P HA 0.012 nan 4.420 nan 0.000 0.221 160 P C 1.189 178.343 177.300 -0.243 0.000 1.150 160 P CA 1.017 63.992 63.100 -0.207 0.000 0.800 160 P CB -0.176 31.562 31.700 0.063 0.000 0.787 161 W N -1.020 120.022 121.300 -0.430 0.000 2.436 161 W HA 0.071 4.731 4.660 -0.000 0.000 0.284 161 W C 2.133 178.449 176.519 -0.338 0.000 1.225 161 W CA 0.431 57.468 57.345 -0.513 0.000 1.271 161 W CB -1.602 27.299 29.460 -0.932 0.000 1.114 161 W HN -0.187 nan 8.180 nan 0.000 0.559 162 M N 1.175 120.338 119.600 -0.729 0.000 2.108 162 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 162 M C 1.686 177.925 176.300 -0.102 0.000 1.066 162 M CA 2.240 57.317 55.300 -0.372 0.000 1.107 162 M CB -0.401 31.856 32.600 -0.571 0.000 1.356 162 M HN 0.038 nan 8.290 nan 0.000 0.406 163 V N 0.896 120.705 119.914 -0.175 0.000 2.307 163 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 163 V C 2.395 178.473 176.094 -0.026 0.000 1.045 163 V CA 2.037 64.281 62.300 -0.093 0.000 1.024 163 V CB -0.630 31.153 31.823 -0.067 0.000 0.651 163 V HN 0.556 nan 8.190 nan 0.000 0.449 164 M N -0.660 118.942 119.600 0.004 0.000 2.117 164 M HA -0.258 4.222 4.480 -0.000 0.000 0.262 164 M C 2.339 178.646 176.300 0.010 0.000 1.065 164 M CA 1.968 57.319 55.300 0.085 0.000 1.114 164 M CB -0.487 32.276 32.600 0.272 0.000 1.361 164 M HN 0.335 nan 8.290 nan 0.000 0.408 165 Q N 0.039 119.749 119.800 -0.150 0.000 2.079 165 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 165 Q C 2.253 178.182 176.000 -0.119 0.000 0.974 165 Q CA 1.600 57.321 55.803 -0.136 0.000 0.840 165 Q CB -0.328 28.346 28.738 -0.107 0.000 0.898 165 Q HN 0.593 nan 8.270 nan 0.000 0.430 166 A N 0.844 123.622 122.820 -0.070 0.000 2.019 166 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 166 A C 2.092 179.579 177.584 -0.161 0.000 1.164 166 A CA 1.689 53.610 52.037 -0.193 0.000 0.644 166 A CB -0.586 18.383 19.000 -0.051 0.000 0.805 166 A HN 0.489 nan 8.150 nan 0.000 0.449 167 T N -2.432 112.068 114.554 -0.090 0.000 3.086 167 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 167 T C 0.516 175.163 174.700 -0.088 0.000 1.074 167 T CA -0.088 61.966 62.100 -0.076 0.000 0.988 167 T CB -0.527 68.324 68.868 -0.029 0.000 0.988 167 T HN 0.411 nan 8.240 nan 0.000 0.530 168 N N 2.153 120.773 118.700 -0.132 0.000 2.431 168 N HA 0.036 4.776 4.740 -0.000 0.000 0.265 168 N C 1.405 176.760 175.510 -0.258 0.000 1.184 168 N CA -0.171 52.736 53.050 -0.238 0.000 0.943 168 N CB 1.041 39.201 38.487 -0.545 0.000 1.080 168 N HN 0.442 nan 8.380 nan 0.000 0.477 169 R N 4.004 124.386 120.500 -0.196 0.000 2.103 169 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 169 R C 0.783 176.970 176.300 -0.189 0.000 1.142 169 R CA 1.972 57.975 56.100 -0.162 0.000 0.960 169 R CB 0.044 30.274 30.300 -0.116 0.000 0.858 169 R HN 0.542 nan 8.270 nan 0.000 0.439 170 E N 0.546 120.602 120.200 -0.240 0.000 2.046 170 E HA 0.000 4.350 4.350 -0.000 0.000 0.190 170 E C 2.014 178.470 176.600 -0.240 0.000 0.982 170 E CA 1.477 57.747 56.400 -0.217 0.000 0.800 170 E CB -0.360 29.208 29.700 -0.219 0.000 0.756 170 E HN 0.502 nan 8.360 nan 0.000 0.449 171 A N 1.094 123.705 122.820 -0.348 0.000 1.908 171 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 171 A C 2.178 179.582 177.584 -0.301 0.000 1.181 171 A CA 1.992 53.838 52.037 -0.319 0.000 0.627 171 A CB -0.539 18.242 19.000 -0.364 0.000 0.818 171 A HN 0.142 nan 8.150 nan 0.000 0.445 172 R N -0.557 119.773 120.500 -0.283 0.000 2.081 172 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 172 R C 2.027 178.219 176.300 -0.180 0.000 1.131 172 R CA 1.875 57.825 56.100 -0.250 0.000 0.960 172 R CB -0.191 29.987 30.300 -0.203 0.000 0.856 172 R HN 0.392 nan 8.270 nan 0.000 0.436 173 K N -0.223 120.087 120.400 -0.150 0.000 2.147 173 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 173 K C 2.130 178.673 176.600 -0.095 0.000 1.049 173 K CA 1.149 57.369 56.287 -0.111 0.000 0.936 173 K CB 0.087 32.528 32.500 -0.098 0.000 0.722 173 K HN 0.037 nan 8.250 nan 0.000 0.446 174 R N 0.220 120.661 120.500 -0.099 0.000 2.093 174 R HA 0.047 4.387 4.340 -0.000 0.000 0.224 174 R C 2.186 178.495 176.300 0.015 0.000 1.101 174 R CA 0.919 57.007 56.100 -0.019 0.000 0.979 174 R CB -0.787 29.508 30.300 -0.009 0.000 0.877 174 R HN 0.234 nan 8.270 nan 0.000 0.441 175 L N 0.479 121.636 121.223 -0.109 0.000 2.042 175 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 175 L C 2.312 179.120 176.870 -0.104 0.000 1.076 175 L CA 1.479 56.268 54.840 -0.085 0.000 0.749 175 L CB -0.600 41.369 42.059 -0.150 0.000 0.893 175 L HN 0.103 nan 8.230 nan 0.000 0.432 176 S N 0.042 115.691 115.700 -0.084 0.000 2.374 176 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 176 S C 2.179 176.710 174.600 -0.114 0.000 1.037 176 S CA 1.357 59.510 58.200 -0.080 0.000 1.024 176 S CB -0.400 62.754 63.200 -0.077 0.000 0.861 176 S HN 0.527 nan 8.310 nan 0.000 0.456 177 A N 0.283 123.033 122.820 -0.116 0.000 2.019 177 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 177 A C 1.599 178.992 177.584 -0.318 0.000 1.164 177 A CA 1.095 53.019 52.037 -0.189 0.000 0.644 177 A CB -0.680 18.206 19.000 -0.189 0.000 0.805 177 A HN 0.493 nan 8.150 nan 0.000 0.449 178 F N 0.402 120.057 119.950 -0.491 0.000 2.811 178 F HA 0.005 4.532 4.527 0.000 0.000 0.301 178 F C 2.440 177.901 175.800 -0.565 0.000 1.151 178 F CA 1.295 58.876 58.000 -0.699 0.000 1.412 178 F CB -0.111 38.009 39.000 -1.468 0.000 1.113 178 F HN 0.330 nan 8.300 nan 0.000 0.579 179 T N -2.883 111.550 114.554 -0.202 0.000 3.088 179 T HA -0.067 4.283 4.350 -0.000 0.000 0.259 179 T C 0.971 175.665 174.700 -0.010 0.000 1.122 179 T CA -0.146 61.953 62.100 -0.002 0.000 1.095 179 T CB -0.279 68.617 68.868 0.046 0.000 0.930 179 T HN 0.294 nan 8.240 nan 0.000 0.508 180 Q N 1.067 120.820 119.800 -0.078 0.000 2.395 180 Q HA 0.212 4.552 4.340 -0.000 0.000 0.271 180 Q C -0.393 175.584 176.000 -0.038 0.000 1.026 180 Q CA -0.428 55.336 55.803 -0.066 0.000 0.900 180 Q CB 0.455 29.129 28.738 -0.106 0.000 1.266 180 Q HN 0.564 nan 8.270 nan 0.000 0.430 181 L N 3.765 124.972 121.223 -0.025 0.000 2.410 181 L HA 0.254 4.594 4.340 -0.000 0.000 0.273 181 L C -0.734 176.119 176.870 -0.028 0.000 1.152 181 L CA 0.419 55.250 54.840 -0.016 0.000 0.855 181 L CB 0.455 42.505 42.059 -0.014 0.000 1.129 181 L HN 0.600 nan 8.230 nan 0.000 0.463 182 K N 4.254 124.642 120.400 -0.021 0.000 2.318 182 K HA 0.632 4.952 4.320 -0.000 0.000 0.249 182 K C -1.166 175.424 176.600 -0.017 0.000 0.942 182 K CA -0.630 55.641 56.287 -0.026 0.000 0.808 182 K CB 1.634 34.116 32.500 -0.029 0.000 1.189 182 K HN 0.558 nan 8.250 nan 0.000 0.428 183 L N 0.000 121.212 121.223 -0.019 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 183 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 183 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502