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 3ccy_1_A DATA FIRST_RESID 9 DATA SEQUENCE YENIRDTIIE RAAAXFARQG YSETSIGDIA RACECSKSRL YHYFDSKEAV DATA SEQUENCE LRDXLTTHVD SLLERCRQVL YGSNEPKTRF LQIVKLFLEI YATSRDRHVV DATA SEQUENCE XLTCLDALPE DQRKALIAKQ RELIAYVRDA LLQLRPDXAA NRTLAHVDTX DATA SEQUENCE LFFGXINWTY TWYKADGSVS PDALAERTVQ LFLDGYLNLL SA 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 175.933 175.900 0.054 0.000 1.272 9 Y CA 0.000 58.205 58.100 0.175 0.000 1.940 9 Y CB 0.000 38.636 38.460 0.294 0.000 1.050 10 E N 1.740 121.936 120.200 -0.006 0.000 2.485 10 E HA 0.027 4.379 4.350 0.004 0.000 0.194 10 E C 0.300 176.899 176.600 -0.001 0.000 1.098 10 E CA 1.110 57.502 56.400 -0.013 0.000 0.878 10 E CB 0.182 29.854 29.700 -0.046 0.000 0.939 10 E HN 0.812 nan 8.360 nan 0.000 0.503 11 N N -0.794 117.944 118.700 0.062 0.000 2.517 11 N HA 0.028 4.771 4.740 0.004 0.000 0.202 11 N C 1.602 177.110 175.510 -0.002 0.000 1.042 11 N CA 0.376 53.461 53.050 0.058 0.000 0.952 11 N CB -0.083 38.487 38.487 0.138 0.000 1.211 11 N HN 0.056 nan 8.380 nan 0.000 0.458 12 I N 1.801 122.356 120.570 -0.026 0.000 2.361 12 I HA -0.106 4.066 4.170 0.004 0.000 0.251 12 I C 2.141 178.047 176.117 -0.353 0.000 1.133 12 I CA 1.124 62.307 61.300 -0.194 0.000 1.413 12 I CB -0.091 37.762 38.000 -0.245 0.000 1.073 12 I HN 0.056 nan 8.210 nan 0.000 0.424 13 R N 1.344 121.586 120.500 -0.431 0.000 2.136 13 R HA -0.210 4.133 4.340 0.004 0.000 0.242 13 R C 1.810 178.085 176.300 -0.041 0.000 1.131 13 R CA 2.268 58.187 56.100 -0.301 0.000 0.937 13 R CB -1.175 29.029 30.300 -0.160 0.000 0.863 13 R HN 0.553 nan 8.270 nan 0.000 0.435 14 D N -0.974 119.406 120.400 -0.033 0.000 2.269 14 D HA -0.054 4.588 4.640 0.004 0.000 0.208 14 D C 1.595 177.880 176.300 -0.025 0.000 0.963 14 D CA 0.962 54.963 54.000 0.001 0.000 0.864 14 D CB -0.259 40.540 40.800 -0.001 0.000 0.936 14 D HN 0.256 nan 8.370 nan 0.000 0.505 15 T N 1.629 116.153 114.554 -0.050 0.000 2.737 15 T HA -0.055 4.298 4.350 0.004 0.000 0.265 15 T C 2.337 176.995 174.700 -0.069 0.000 1.038 15 T CA 0.520 62.584 62.100 -0.059 0.000 1.144 15 T CB -0.152 68.677 68.868 -0.064 0.000 0.866 15 T HN 0.135 nan 8.240 nan 0.000 0.434 16 I N 1.094 121.632 120.570 -0.053 0.000 2.127 16 I HA -0.173 3.999 4.170 0.004 0.000 0.241 16 I C 2.371 178.414 176.117 -0.124 0.000 1.075 16 I CA 1.152 62.420 61.300 -0.054 0.000 1.334 16 I CB -0.510 37.539 38.000 0.082 0.000 1.040 16 I HN 0.153 nan 8.210 nan 0.000 0.405 17 I N 0.607 121.137 120.570 -0.066 0.000 2.151 17 I HA -0.323 3.849 4.170 0.004 0.000 0.243 17 I C 2.587 178.625 176.117 -0.131 0.000 1.080 17 I CA 1.820 63.057 61.300 -0.105 0.000 1.339 17 I CB -1.164 36.844 38.000 0.013 0.000 1.039 17 I HN 0.426 nan 8.210 nan 0.000 0.409 18 E N 0.620 120.763 120.200 -0.094 0.000 2.051 18 E HA -0.264 4.089 4.350 0.004 0.000 0.192 18 E C 2.359 178.875 176.600 -0.140 0.000 0.991 18 E CA 1.375 57.717 56.400 -0.098 0.000 0.799 18 E CB 0.075 29.734 29.700 -0.069 0.000 0.748 18 E HN 0.197 nan 8.360 nan 0.000 0.449 19 R N -0.143 120.265 120.500 -0.154 0.000 2.090 19 R HA 0.027 4.370 4.340 0.004 0.000 0.228 19 R C 2.064 178.199 176.300 -0.276 0.000 1.110 19 R CA 1.237 57.232 56.100 -0.174 0.000 0.973 19 R CB -0.314 29.903 30.300 -0.139 0.000 0.869 19 R HN 0.214 nan 8.270 nan 0.000 0.440 20 A N 0.348 122.937 122.820 -0.386 0.000 1.877 20 A HA -0.104 4.219 4.320 0.004 0.000 0.216 20 A C 2.308 179.383 177.584 -0.849 0.000 1.186 20 A CA 1.734 53.322 52.037 -0.748 0.000 0.620 20 A CB -1.020 17.495 19.000 -0.808 0.000 0.822 20 A HN 0.407 nan 8.150 nan 0.000 0.443 21 A N 0.153 122.700 122.820 -0.455 0.000 1.892 21 A HA 0.240 4.563 4.320 0.004 0.000 0.218 21 A C 1.839 179.318 177.584 -0.175 0.000 1.188 21 A CA 1.648 53.544 52.037 -0.235 0.000 0.631 21 A CB -1.319 17.597 19.000 -0.140 0.000 0.822 21 A HN 1.246 nan 8.150 nan 0.000 0.447 25 A N 0.434 123.339 122.820 0.141 0.000 2.030 25 A HA 0.109 4.431 4.320 0.004 0.000 0.215 25 A C 2.212 179.825 177.584 0.048 0.000 1.164 25 A CA 0.816 52.887 52.037 0.058 0.000 0.697 25 A CB -0.030 18.973 19.000 0.004 0.000 0.827 25 A HN 0.060 nan 8.150 nan 0.000 0.457 26 R N 0.492 121.016 120.500 0.040 0.000 2.040 26 R HA -0.041 4.302 4.340 0.004 0.000 0.219 26 R C 2.225 178.553 176.300 0.047 0.000 1.216 26 R CA 1.495 57.615 56.100 0.033 0.000 0.952 26 R CB -1.208 29.099 30.300 0.011 0.000 0.833 26 R HN 0.755 nan 8.270 nan 0.000 0.456 27 Q N 0.933 120.763 119.800 0.051 0.000 2.331 27 Q HA 0.152 4.495 4.340 0.004 0.000 0.203 27 Q C 0.440 176.480 176.000 0.066 0.000 0.944 27 Q CA 1.001 56.834 55.803 0.050 0.000 0.892 27 Q CB 0.284 29.044 28.738 0.037 0.000 0.983 27 Q HN 0.420 nan 8.270 nan 0.000 0.482 28 G N 0.606 109.467 108.800 0.102 0.000 2.592 28 G HA2 -0.318 3.645 3.960 0.004 0.000 0.684 28 G HA3 -0.318 3.645 3.960 0.004 0.000 0.684 28 G C -0.464 174.500 174.900 0.106 0.000 1.291 28 G CA -0.126 45.035 45.100 0.102 0.000 0.891 28 G HN 0.201 nan 8.290 nan 0.000 0.544 29 Y N 1.171 121.377 120.300 -0.158 0.000 2.130 29 Y HA -0.009 4.547 4.550 0.009 0.000 0.287 29 Y C 3.256 179.040 175.900 -0.193 0.000 1.124 29 Y CA 3.443 61.296 58.100 -0.411 0.000 1.118 29 Y CB -0.408 37.709 38.460 -0.571 0.000 0.994 29 Y HN 0.992 nan 8.280 nan 0.000 0.497 30 S N -0.347 115.354 115.700 0.003 0.000 2.419 30 S HA -0.170 4.302 4.470 0.004 0.000 0.233 30 S C 1.704 176.266 174.600 -0.063 0.000 1.016 30 S CA 1.314 59.492 58.200 -0.036 0.000 0.974 30 S CB -0.428 62.799 63.200 0.043 0.000 0.786 30 S HN 0.537 nan 8.310 nan 0.000 0.492 31 E N 1.486 121.669 120.200 -0.028 0.000 2.152 31 E HA 0.011 4.364 4.350 0.004 0.000 0.192 31 E C 0.168 176.759 176.600 -0.015 0.000 0.983 31 E CA 0.766 57.161 56.400 -0.009 0.000 0.818 31 E CB -0.331 29.380 29.700 0.018 0.000 0.758 31 E HN 0.504 nan 8.360 nan 0.000 0.467 32 T N 1.982 116.527 114.554 -0.014 0.000 2.743 32 T HA 0.222 4.575 4.350 0.004 0.000 0.293 32 T C 0.291 174.963 174.700 -0.046 0.000 0.945 32 T CA -0.405 61.708 62.100 0.023 0.000 1.030 32 T CB 1.251 70.244 68.868 0.209 0.000 0.912 32 T HN 0.042 nan 8.240 nan 0.000 0.483 33 S N 2.606 118.283 115.700 -0.037 0.000 2.713 33 S HA 0.475 4.948 4.470 0.004 0.000 0.283 33 S C 1.387 175.968 174.600 -0.032 0.000 1.161 33 S CA -0.952 57.220 58.200 -0.047 0.000 0.999 33 S CB 0.572 63.757 63.200 -0.026 0.000 1.039 33 S HN 0.520 nan 8.310 nan 0.000 0.548 34 I N 1.202 121.760 120.570 -0.020 0.000 2.361 34 I HA -0.006 4.166 4.170 0.004 0.000 0.251 34 I C 2.659 178.777 176.117 0.002 0.000 1.133 34 I CA 1.512 62.804 61.300 -0.013 0.000 1.413 34 I CB -0.981 37.038 38.000 0.033 0.000 1.073 34 I HN 0.901 nan 8.210 nan 0.000 0.424 35 G N 0.503 109.313 108.800 0.017 0.000 2.421 35 G HA2 -0.235 3.728 3.960 0.004 0.000 0.216 35 G HA3 -0.235 3.728 3.960 0.004 0.000 0.216 35 G C 1.318 176.215 174.900 -0.005 0.000 1.171 35 G CA 0.902 46.013 45.100 0.017 0.000 0.775 35 G HN 0.277 nan 8.290 nan 0.000 0.543 36 D N 0.810 121.200 120.400 -0.018 0.000 2.116 36 D HA -0.123 4.519 4.640 0.004 0.000 0.193 36 D C 2.528 178.796 176.300 -0.053 0.000 0.998 36 D CA 0.801 54.782 54.000 -0.033 0.000 0.836 36 D CB -0.229 40.550 40.800 -0.035 0.000 0.951 36 D HN 0.399 nan 8.370 nan 0.000 0.449 37 I N 1.239 121.766 120.570 -0.071 0.000 2.179 37 I HA -0.241 3.931 4.170 0.004 0.000 0.242 37 I C 2.583 178.664 176.117 -0.060 0.000 1.088 37 I CA 1.041 62.281 61.300 -0.100 0.000 1.357 37 I CB -0.303 37.614 38.000 -0.139 0.000 1.051 37 I HN -0.089 nan 8.210 nan 0.000 0.409 38 A N 1.025 123.828 122.820 -0.028 0.000 1.892 38 A HA -0.245 4.078 4.320 0.004 0.000 0.218 38 A C 2.362 179.943 177.584 -0.007 0.000 1.188 38 A CA 1.940 53.977 52.037 0.001 0.000 0.631 38 A CB -0.636 18.383 19.000 0.030 0.000 0.822 38 A HN 0.379 nan 8.150 nan 0.000 0.447 39 R N -0.952 119.540 120.500 -0.014 0.000 2.276 39 R HA 0.248 4.591 4.340 0.004 0.000 0.196 39 R C 2.108 178.391 176.300 -0.028 0.000 0.961 39 R CA 0.601 56.691 56.100 -0.016 0.000 1.024 39 R CB -0.166 30.127 30.300 -0.012 0.000 0.940 39 R HN 0.505 nan 8.270 nan 0.000 0.480 40 A N 0.122 122.916 122.820 -0.043 0.000 1.970 40 A HA -0.078 4.245 4.320 0.004 0.000 0.216 40 A C 1.608 179.161 177.584 -0.052 0.000 1.170 40 A CA 0.666 52.670 52.037 -0.055 0.000 0.645 40 A CB -0.135 18.817 19.000 -0.080 0.000 0.816 40 A HN 0.378 nan 8.150 nan 0.000 0.447 41 C N 0.597 119.869 119.300 -0.047 0.000 2.524 41 C HA 0.311 4.774 4.460 0.004 0.000 0.301 41 C C 0.393 175.367 174.990 -0.027 0.000 1.296 41 C CA -0.465 58.530 59.018 -0.040 0.000 1.683 41 C CB -2.221 25.497 27.740 -0.036 0.000 1.764 41 C HN 0.681 nan 8.230 nan 0.000 0.597 42 E N -0.334 119.851 120.200 -0.025 0.000 2.160 42 E HA -0.250 4.102 4.350 0.004 0.000 0.180 42 E C -0.108 176.485 176.600 -0.011 0.000 1.452 42 E CA 0.240 56.629 56.400 -0.018 0.000 0.683 42 E CB -1.292 28.397 29.700 -0.019 0.000 1.072 42 E HN 0.746 nan 8.360 nan 0.000 0.332 43 C N 0.639 119.936 119.300 -0.004 0.000 3.236 43 C HA 0.619 5.082 4.460 0.004 0.000 0.312 43 C C -0.025 174.976 174.990 0.020 0.000 1.374 43 C CA 0.099 59.122 59.018 0.008 0.000 1.455 43 C CB 1.787 29.537 27.740 0.017 0.000 1.834 43 C HN 0.601 nan 8.230 nan 0.000 0.460 44 S N 1.788 117.506 115.700 0.030 0.000 2.601 44 S HA 0.268 4.740 4.470 0.004 0.000 0.271 44 S C 0.773 175.418 174.600 0.074 0.000 1.305 44 S CA -0.326 57.899 58.200 0.042 0.000 1.022 44 S CB 1.047 64.268 63.200 0.036 0.000 0.940 44 S HN 0.848 nan 8.310 nan 0.000 0.525 45 K N 1.096 121.549 120.400 0.089 0.000 2.209 45 K HA -0.108 4.214 4.320 0.004 0.000 0.204 45 K C 1.914 178.666 176.600 0.253 0.000 1.048 45 K CA 1.293 57.671 56.287 0.151 0.000 0.940 45 K CB -0.442 32.145 32.500 0.146 0.000 0.729 45 K HN 0.721 nan 8.250 nan 0.000 0.451 46 S N 0.894 116.701 115.700 0.179 0.000 2.348 46 S HA -0.122 4.350 4.470 0.004 0.000 0.221 46 S C 1.670 176.417 174.600 0.244 0.000 1.033 46 S CA 1.096 59.410 58.200 0.189 0.000 1.010 46 S CB -0.264 62.988 63.200 0.086 0.000 0.891 46 S HN 0.389 nan 8.310 nan 0.000 0.442 47 R N 0.454 121.048 120.500 0.158 0.000 2.293 47 R HA 0.061 4.404 4.340 0.004 0.000 0.219 47 R C 1.780 178.225 176.300 0.241 0.000 1.091 47 R CA 0.480 56.664 56.100 0.140 0.000 1.004 47 R CB -0.467 29.886 30.300 0.088 0.000 0.865 47 R HN 0.267 nan 8.270 nan 0.000 0.469 48 L N -0.758 120.600 121.223 0.225 0.000 2.093 48 L HA -0.142 4.201 4.340 0.004 0.000 0.208 48 L C 1.500 178.464 176.870 0.157 0.000 1.085 48 L CA 1.611 56.567 54.840 0.193 0.000 0.755 48 L CB -0.325 41.711 42.059 -0.038 0.000 0.904 48 L HN 0.107 nan 8.230 nan 0.000 0.435 49 Y N -2.714 117.693 120.300 0.177 0.000 2.583 49 Y HA -0.119 4.430 4.550 -0.002 0.000 0.293 49 Y C 2.402 178.310 175.900 0.013 0.000 1.157 49 Y CA 0.662 58.833 58.100 0.118 0.000 1.315 49 Y CB -0.660 37.846 38.460 0.076 0.000 1.021 49 Y HN 0.261 nan 8.280 nan 0.000 0.536 50 H N -1.492 117.537 119.070 -0.068 0.000 2.491 50 H HA -0.141 4.417 4.556 0.003 0.000 0.290 50 H C 0.684 175.633 175.328 -0.632 0.000 1.050 50 H CA 1.835 57.634 56.048 -0.415 0.000 1.309 50 H CB 0.086 29.442 29.762 -0.676 0.000 1.392 50 H HN 0.356 nan 8.280 nan 0.000 0.554 51 Y N -2.721 117.571 120.300 -0.013 0.000 2.526 51 Y HA 0.274 4.826 4.550 0.002 0.000 0.265 51 Y C -0.422 175.086 175.900 -0.653 0.000 1.092 51 Y CA -0.463 57.428 58.100 -0.348 0.000 1.277 51 Y CB 0.731 38.935 38.460 -0.426 0.000 1.228 51 Y HN -0.078 nan 8.280 nan 0.000 0.507 52 F N 0.194 120.225 119.950 0.134 0.000 2.578 52 F HA 0.342 4.873 4.527 0.006 0.000 0.311 52 F C 0.246 176.073 175.800 0.045 0.000 1.094 52 F CA -1.118 56.919 58.000 0.062 0.000 0.923 52 F CB 1.706 40.718 39.000 0.020 0.000 1.230 52 F HN -0.216 nan 8.300 nan 0.000 0.450 53 D N 0.222 120.789 120.400 0.278 0.000 2.333 53 D HA 0.042 4.685 4.640 0.004 0.000 0.208 53 D C 0.510 176.975 176.300 0.274 0.000 0.984 53 D CA 0.894 55.050 54.000 0.260 0.000 0.873 53 D CB 0.743 41.648 40.800 0.176 0.000 0.935 53 D HN 0.306 nan 8.370 nan 0.000 0.521 54 S N -1.190 114.629 115.700 0.199 0.000 2.615 54 S HA 0.196 4.669 4.470 0.004 0.000 0.269 54 S C 0.324 174.971 174.600 0.078 0.000 1.161 54 S CA -0.722 57.572 58.200 0.155 0.000 0.817 54 S CB 1.804 65.094 63.200 0.149 0.000 1.131 54 S HN -0.164 nan 8.310 nan 0.000 0.467 55 K N 0.921 121.367 120.400 0.077 0.000 2.097 55 K HA -0.071 4.251 4.320 0.004 0.000 0.206 55 K C 1.409 178.126 176.600 0.195 0.000 1.049 55 K CA 1.923 58.258 56.287 0.081 0.000 0.933 55 K CB -0.236 32.276 32.500 0.019 0.000 0.717 55 K HN 0.692 nan 8.250 nan 0.000 0.442 56 E N -0.109 120.208 120.200 0.196 0.000 2.106 56 E HA -0.172 4.180 4.350 0.004 0.000 0.192 56 E C 1.941 178.591 176.600 0.083 0.000 0.984 56 E CA 0.910 57.391 56.400 0.135 0.000 0.806 56 E CB -0.077 29.670 29.700 0.078 0.000 0.750 56 E HN 0.398 nan 8.360 nan 0.000 0.458 57 A N 1.107 123.988 122.820 0.101 0.000 1.902 57 A HA -0.141 4.181 4.320 0.004 0.000 0.217 57 A C 2.528 180.145 177.584 0.054 0.000 1.181 57 A CA 1.133 53.254 52.037 0.139 0.000 0.623 57 A CB -0.675 18.475 19.000 0.249 0.000 0.818 57 A HN 0.108 nan 8.150 nan 0.000 0.443 58 V N -0.182 119.617 119.914 -0.191 0.000 2.287 58 V HA -0.260 3.863 4.120 0.004 0.000 0.248 58 V C 2.504 178.542 176.094 -0.093 0.000 1.053 58 V CA 2.073 64.056 62.300 -0.528 0.000 1.027 58 V CB -0.899 30.604 31.823 -0.533 0.000 0.646 58 V HN 0.592 nan 8.190 nan 0.000 0.447 59 L N 0.308 121.599 121.223 0.114 0.000 2.017 59 L HA -0.145 4.197 4.340 0.004 0.000 0.208 59 L C 2.604 179.492 176.870 0.030 0.000 1.073 59 L CA 2.171 57.090 54.840 0.130 0.000 0.745 59 L CB -0.777 41.287 42.059 0.009 0.000 0.894 59 L HN 0.215 nan 8.230 nan 0.000 0.432 60 R N -0.115 120.395 120.500 0.017 0.000 2.081 60 R HA -0.147 4.196 4.340 0.004 0.000 0.235 60 R C 1.143 177.474 176.300 0.052 0.000 1.131 60 R CA 1.200 57.311 56.100 0.018 0.000 0.960 60 R CB -0.563 29.754 30.300 0.028 0.000 0.856 60 R HN 0.580 nan 8.270 nan 0.000 0.436 64 T N 0.194 114.781 114.554 0.054 0.000 2.737 64 T HA -0.165 4.187 4.350 0.004 0.000 0.265 64 T C 1.808 176.543 174.700 0.059 0.000 1.038 64 T CA 2.436 64.564 62.100 0.047 0.000 1.144 64 T CB -0.239 68.657 68.868 0.046 0.000 0.866 64 T HN 0.579 nan 8.240 nan 0.000 0.434 65 T N -0.058 114.543 114.554 0.078 0.000 2.867 65 T HA -0.163 4.189 4.350 0.004 0.000 0.268 65 T C 1.836 176.584 174.700 0.080 0.000 1.057 65 T CA 1.654 63.799 62.100 0.074 0.000 1.136 65 T CB -0.550 68.366 68.868 0.081 0.000 0.874 65 T HN 0.518 nan 8.240 nan 0.000 0.466 66 H N 0.259 119.335 119.070 0.011 0.000 2.326 66 H HA 0.172 4.731 4.556 0.005 0.000 0.301 66 H C 2.242 177.566 175.328 -0.008 0.000 1.081 66 H CA 1.641 57.692 56.048 0.004 0.000 1.334 66 H CB -0.536 29.221 29.762 -0.009 0.000 1.385 66 H HN 0.214 nan 8.280 nan 0.000 0.504 67 V N 0.362 120.272 119.914 -0.008 0.000 2.453 67 V HA -0.172 3.951 4.120 0.004 0.000 0.247 67 V C 1.475 177.534 176.094 -0.058 0.000 1.048 67 V CA 2.274 64.531 62.300 -0.071 0.000 1.049 67 V CB -0.308 31.498 31.823 -0.028 0.000 0.672 67 V HN 0.489 nan 8.190 nan 0.000 0.457 68 D N -0.443 119.944 120.400 -0.020 0.000 2.117 68 D HA -0.148 4.495 4.640 0.004 0.000 0.197 68 D C 2.396 178.689 176.300 -0.012 0.000 0.987 68 D CA 1.760 55.759 54.000 -0.001 0.000 0.829 68 D CB -0.303 40.507 40.800 0.016 0.000 0.961 68 D HN 0.442 nan 8.370 nan 0.000 0.460 69 S N -0.294 115.380 115.700 -0.043 0.000 2.356 69 S HA -0.114 4.359 4.470 0.004 0.000 0.223 69 S C 1.768 176.337 174.600 -0.053 0.000 1.032 69 S CA 0.397 58.568 58.200 -0.048 0.000 1.005 69 S CB -0.265 62.895 63.200 -0.066 0.000 0.867 69 S HN 0.090 nan 8.310 nan 0.000 0.449 70 L N 1.810 122.961 121.223 -0.120 0.000 2.046 70 L HA 0.030 4.372 4.340 0.004 0.000 0.208 70 L C 2.089 178.999 176.870 0.066 0.000 1.077 70 L CA 1.627 56.431 54.840 -0.059 0.000 0.747 70 L CB -0.985 40.960 42.059 -0.190 0.000 0.896 70 L HN 0.360 nan 8.230 nan 0.000 0.432 71 L N -1.004 120.258 121.223 0.065 0.000 2.046 71 L HA -0.198 4.144 4.340 0.004 0.000 0.208 71 L C 2.600 179.535 176.870 0.109 0.000 1.077 71 L CA 1.228 56.165 54.840 0.162 0.000 0.747 71 L CB -0.545 41.596 42.059 0.138 0.000 0.896 71 L HN 0.261 nan 8.230 nan 0.000 0.432 72 E N 0.517 120.746 120.200 0.048 0.000 2.072 72 E HA -0.171 4.181 4.350 0.004 0.000 0.191 72 E C 2.294 178.878 176.600 -0.026 0.000 0.985 72 E CA 1.286 57.693 56.400 0.012 0.000 0.801 72 E CB -0.003 29.707 29.700 0.016 0.000 0.750 72 E HN 0.284 nan 8.360 nan 0.000 0.452 73 R N -0.628 119.871 120.500 -0.002 0.000 2.081 73 R HA -0.095 4.247 4.340 0.004 0.000 0.235 73 R C 2.663 178.935 176.300 -0.047 0.000 1.131 73 R CA 1.388 57.483 56.100 -0.008 0.000 0.960 73 R CB -0.635 29.684 30.300 0.032 0.000 0.856 73 R HN 0.247 nan 8.270 nan 0.000 0.436 74 C N 0.143 119.432 119.300 -0.018 0.000 2.413 74 C HA -0.100 4.363 4.460 0.004 0.000 0.276 74 C C 2.628 177.388 174.990 -0.384 0.000 1.236 74 C CA 0.790 59.738 59.018 -0.117 0.000 1.735 74 C CB -0.806 26.946 27.740 0.020 0.000 2.031 74 C HN 0.467 nan 8.230 nan 0.000 0.474 75 R N 0.228 120.462 120.500 -0.443 0.000 2.073 75 R HA -0.172 4.170 4.340 0.004 0.000 0.234 75 R C 2.328 178.227 176.300 -0.668 0.000 1.134 75 R CA 1.573 57.237 56.100 -0.726 0.000 0.952 75 R CB -0.394 29.585 30.300 -0.535 0.000 0.850 75 R HN 0.679 nan 8.270 nan 0.000 0.433 76 Q N 0.000 119.612 119.800 -0.314 0.000 2.096 76 Q HA -0.144 4.199 4.340 0.004 0.000 0.204 76 Q C 2.213 178.131 176.000 -0.136 0.000 0.982 76 Q CA 1.576 57.287 55.803 -0.153 0.000 0.850 76 Q CB -0.133 28.567 28.738 -0.063 0.000 0.901 76 Q HN 0.162 nan 8.270 nan 0.000 0.422 77 V N 1.141 120.955 119.914 -0.167 0.000 2.295 77 V HA -0.269 3.854 4.120 0.004 0.000 0.246 77 V C 2.216 178.223 176.094 -0.145 0.000 1.049 77 V CA 1.600 63.817 62.300 -0.138 0.000 1.024 77 V CB -0.550 31.182 31.823 -0.151 0.000 0.648 77 V HN 0.359 nan 8.190 nan 0.000 0.447 78 L N -1.096 119.970 121.223 -0.261 0.000 2.012 78 L HA -0.214 4.129 4.340 0.004 0.000 0.210 78 L C 2.464 179.332 176.870 -0.003 0.000 1.073 78 L CA 1.756 56.470 54.840 -0.209 0.000 0.748 78 L CB -0.681 41.138 42.059 -0.399 0.000 0.891 78 L HN 0.351 nan 8.230 nan 0.000 0.431 79 Y N -0.093 120.163 120.300 -0.073 0.000 2.632 79 Y HA 0.022 4.574 4.550 0.005 0.000 0.301 79 Y C 2.010 177.891 175.900 -0.032 0.000 1.172 79 Y CA 0.127 58.201 58.100 -0.043 0.000 1.328 79 Y CB -1.456 36.984 38.460 -0.034 0.000 1.016 79 Y HN 0.054 nan 8.280 nan 0.000 0.529 80 G N -0.881 107.973 108.800 0.090 0.000 2.670 80 G HA2 -0.060 3.903 3.960 0.004 0.000 0.219 80 G HA3 -0.060 3.903 3.960 0.004 0.000 0.219 80 G C 0.605 175.525 174.900 0.033 0.000 1.342 80 G CA 0.230 45.358 45.100 0.046 0.000 0.902 80 G HN 0.269 nan 8.290 nan 0.000 0.553 81 S N 0.001 115.710 115.700 0.015 0.000 2.584 81 S HA 0.117 4.590 4.470 0.004 0.000 0.270 81 S C 1.395 176.007 174.600 0.020 0.000 1.346 81 S CA -0.433 57.774 58.200 0.012 0.000 1.018 81 S CB 0.834 64.035 63.200 0.002 0.000 0.899 81 S HN 0.336 nan 8.310 nan 0.000 0.542 82 N N 1.575 120.284 118.700 0.016 0.000 2.290 82 N HA 0.032 4.774 4.740 0.004 0.000 0.179 82 N C -0.255 175.265 175.510 0.016 0.000 1.016 82 N CA 0.645 53.705 53.050 0.016 0.000 0.871 82 N CB 0.049 38.542 38.487 0.011 0.000 0.987 82 N HN 0.691 nan 8.380 nan 0.000 0.431 83 E N 1.020 121.228 120.200 0.014 0.000 2.229 83 E HA 0.116 4.468 4.350 0.004 0.000 0.283 83 E C -1.738 174.873 176.600 0.019 0.000 1.030 83 E CA -1.797 54.611 56.400 0.014 0.000 0.836 83 E CB 1.419 31.126 29.700 0.012 0.000 1.068 83 E HN 0.150 nan 8.360 nan 0.000 0.401 84 P HA -0.213 nan 4.420 nan 0.000 0.216 84 P C 1.233 178.559 177.300 0.044 0.000 1.150 84 P CA 1.336 64.450 63.100 0.023 0.000 0.843 84 P CB 0.279 31.982 31.700 0.005 0.000 0.787 85 K N -1.101 119.322 120.400 0.038 0.000 2.097 85 K HA -0.073 4.249 4.320 0.004 0.000 0.205 85 K C 1.877 178.528 176.600 0.084 0.000 1.050 85 K CA 1.499 57.827 56.287 0.068 0.000 0.938 85 K CB -0.429 32.098 32.500 0.045 0.000 0.718 85 K HN 0.022 nan 8.250 nan 0.000 0.442 86 T N 0.593 115.173 114.554 0.043 0.000 2.708 86 T HA -0.090 4.263 4.350 0.004 0.000 0.266 86 T C 1.742 176.445 174.700 0.004 0.000 1.037 86 T CA 1.095 63.206 62.100 0.020 0.000 1.146 86 T CB -0.122 68.751 68.868 0.008 0.000 0.865 86 T HN 0.266 nan 8.240 nan 0.000 0.435 87 R N -0.109 120.399 120.500 0.014 0.000 2.091 87 R HA -0.090 4.252 4.340 0.004 0.000 0.238 87 R C 2.237 178.523 176.300 -0.023 0.000 1.136 87 R CA 1.501 57.594 56.100 -0.012 0.000 0.959 87 R CB -0.577 29.725 30.300 0.003 0.000 0.856 87 R HN 0.363 nan 8.270 nan 0.000 0.437 88 F N 1.476 121.357 119.950 -0.115 0.000 2.075 88 F HA -0.203 4.327 4.527 0.004 0.000 0.297 88 F C 2.071 177.768 175.800 -0.172 0.000 1.113 88 F CA 1.294 59.194 58.000 -0.166 0.000 1.218 88 F CB -0.511 38.396 39.000 -0.155 0.000 0.984 88 F HN -0.067 nan 8.300 nan 0.000 0.472 89 L N 0.760 121.869 121.223 -0.190 0.000 2.083 89 L HA -0.211 4.131 4.340 0.004 0.000 0.209 89 L C 2.256 178.970 176.870 -0.261 0.000 1.083 89 L CA 1.871 56.560 54.840 -0.251 0.000 0.752 89 L CB -1.103 40.914 42.059 -0.069 0.000 0.899 89 L HN 0.306 nan 8.230 nan 0.000 0.433 90 Q N -0.615 119.069 119.800 -0.193 0.000 2.124 90 Q HA -0.179 4.163 4.340 0.004 0.000 0.202 90 Q C 2.290 178.130 176.000 -0.267 0.000 0.977 90 Q CA 1.991 57.688 55.803 -0.177 0.000 0.850 90 Q CB -0.200 28.469 28.738 -0.116 0.000 0.901 90 Q HN 0.593 nan 8.270 nan 0.000 0.429 91 I N -0.141 120.204 120.570 -0.375 0.000 2.179 91 I HA -0.269 3.904 4.170 0.004 0.000 0.242 91 I C 2.131 177.783 176.117 -0.776 0.000 1.088 91 I CA 0.905 61.858 61.300 -0.578 0.000 1.357 91 I CB -0.217 37.435 38.000 -0.580 0.000 1.051 91 I HN 0.046 nan 8.210 nan 0.000 0.409 92 V N 0.686 120.201 119.914 -0.666 0.000 2.358 92 V HA -0.266 3.857 4.120 0.004 0.000 0.246 92 V C 2.386 178.337 176.094 -0.239 0.000 1.047 92 V CA 1.724 63.751 62.300 -0.456 0.000 1.035 92 V CB -0.713 30.873 31.823 -0.396 0.000 0.658 92 V HN 0.373 nan 8.190 nan 0.000 0.452 93 K N -0.281 119.992 120.400 -0.211 0.000 2.097 93 K HA -0.182 4.141 4.320 0.004 0.000 0.206 93 K C 2.130 178.702 176.600 -0.048 0.000 1.049 93 K CA 1.482 57.709 56.287 -0.101 0.000 0.933 93 K CB -0.380 32.066 32.500 -0.090 0.000 0.717 93 K HN 0.331 nan 8.250 nan 0.000 0.442 94 L N 0.649 121.819 121.223 -0.089 0.000 2.017 94 L HA -0.167 4.176 4.340 0.004 0.000 0.208 94 L C 1.943 178.954 176.870 0.235 0.000 1.073 94 L CA 1.765 56.623 54.840 0.031 0.000 0.745 94 L CB -0.498 41.556 42.059 -0.009 0.000 0.894 94 L HN 0.002 nan 8.230 nan 0.000 0.432 95 F N -0.200 119.778 119.950 0.046 0.000 2.134 95 F HA -0.152 4.379 4.527 0.005 0.000 0.299 95 F C 2.386 178.233 175.800 0.080 0.000 1.097 95 F CA 1.078 59.148 58.000 0.116 0.000 1.264 95 F CB -1.270 37.825 39.000 0.159 0.000 1.001 95 F HN 0.103 nan 8.300 nan 0.000 0.479 96 L N -0.456 120.882 121.223 0.192 0.000 2.240 96 L HA -0.121 4.222 4.340 0.004 0.000 0.211 96 L C 2.420 179.372 176.870 0.137 0.000 1.106 96 L CA 0.989 55.883 54.840 0.091 0.000 0.793 96 L CB -0.571 41.471 42.059 -0.028 0.000 0.927 96 L HN 0.176 nan 8.230 nan 0.000 0.446 97 E N 1.309 121.579 120.200 0.117 0.000 2.051 97 E HA -0.232 4.120 4.350 0.004 0.000 0.192 97 E C 2.279 178.942 176.600 0.106 0.000 0.991 97 E CA 1.343 57.803 56.400 0.099 0.000 0.799 97 E CB -0.015 29.728 29.700 0.072 0.000 0.748 97 E HN 0.496 nan 8.360 nan 0.000 0.449 98 I N 0.463 121.118 120.570 0.142 0.000 2.361 98 I HA -0.267 3.906 4.170 0.004 0.000 0.251 98 I C 2.420 178.594 176.117 0.096 0.000 1.133 98 I CA 1.079 62.471 61.300 0.154 0.000 1.413 98 I CB -0.410 37.720 38.000 0.217 0.000 1.073 98 I HN 0.235 nan 8.210 nan 0.000 0.424 99 Y N 1.819 122.014 120.300 -0.175 0.000 2.114 99 Y HA -0.304 4.248 4.550 0.004 0.000 0.284 99 Y C 2.590 178.427 175.900 -0.106 0.000 1.143 99 Y CA 1.597 59.511 58.100 -0.309 0.000 1.135 99 Y CB -0.414 37.820 38.460 -0.376 0.000 0.980 99 Y HN 0.114 nan 8.280 nan 0.000 0.499 100 A N -0.687 122.146 122.820 0.021 0.000 1.940 100 A HA -0.244 4.078 4.320 0.004 0.000 0.219 100 A C 2.238 179.761 177.584 -0.102 0.000 1.176 100 A CA 2.795 54.806 52.037 -0.044 0.000 0.631 100 A CB -1.373 17.668 19.000 0.069 0.000 0.814 100 A HN 0.646 nan 8.150 nan 0.000 0.446 101 T N -5.262 109.260 114.554 -0.054 0.000 3.021 101 T HA 0.153 4.506 4.350 0.004 0.000 0.245 101 T C 1.169 175.837 174.700 -0.053 0.000 1.028 101 T CA 1.102 63.179 62.100 -0.039 0.000 1.139 101 T CB 0.017 68.888 68.868 0.006 0.000 0.884 101 T HN 0.143 nan 8.240 nan 0.000 0.457 102 S N 0.865 116.544 115.700 -0.035 0.000 2.592 102 S HA 0.405 4.878 4.470 0.004 0.000 0.243 102 S C 1.188 175.754 174.600 -0.058 0.000 1.160 102 S CA -0.682 57.519 58.200 0.002 0.000 1.145 102 S CB 0.351 63.647 63.200 0.160 0.000 0.909 102 S HN 0.401 nan 8.310 nan 0.000 0.487 103 R N 1.909 122.281 120.500 -0.213 0.000 2.094 103 R HA -0.166 4.176 4.340 0.004 0.000 0.239 103 R C 1.085 177.307 176.300 -0.130 0.000 1.137 103 R CA 2.188 58.097 56.100 -0.319 0.000 0.943 103 R CB -0.184 29.803 30.300 -0.521 0.000 0.850 103 R HN 0.288 nan 8.270 nan 0.000 0.433 104 D N -0.125 120.199 120.400 -0.126 0.000 2.106 104 D HA -0.186 4.456 4.640 0.004 0.000 0.191 104 D C 2.104 178.336 176.300 -0.114 0.000 0.997 104 D CA 1.470 55.411 54.000 -0.098 0.000 0.834 104 D CB -0.260 40.482 40.800 -0.097 0.000 0.956 104 D HN 0.296 nan 8.370 nan 0.000 0.448 105 R N -0.465 119.941 120.500 -0.155 0.000 2.120 105 R HA -0.106 4.237 4.340 0.004 0.000 0.234 105 R C 2.415 178.402 176.300 -0.522 0.000 1.123 105 R CA 0.777 56.699 56.100 -0.298 0.000 0.975 105 R CB -0.282 29.844 30.300 -0.290 0.000 0.866 105 R HN 0.414 nan 8.270 nan 0.000 0.446 106 H N 0.487 119.274 119.070 -0.473 0.000 2.270 106 H HA -0.098 4.460 4.556 0.004 0.000 0.299 106 H C 2.026 177.222 175.328 -0.221 0.000 1.077 106 H CA 1.973 57.854 56.048 -0.277 0.000 1.294 106 H CB 0.086 29.858 29.762 0.017 0.000 1.371 106 H HN -0.041 nan 8.280 nan 0.000 0.491 107 V N 1.167 121.050 119.914 -0.051 0.000 2.282 107 V HA -0.229 3.894 4.120 0.004 0.000 0.249 107 V C 1.919 177.853 176.094 -0.267 0.000 1.057 107 V CA 1.242 63.391 62.300 -0.251 0.000 1.032 107 V CB -0.559 31.165 31.823 -0.166 0.000 0.645 107 V HN 0.075 nan 8.190 nan 0.000 0.447 111 T N -1.916 112.524 114.554 -0.191 0.000 3.010 111 T HA 0.126 4.479 4.350 0.004 0.000 0.253 111 T C 0.961 175.597 174.700 -0.108 0.000 0.939 111 T CA 0.381 62.401 62.100 -0.134 0.000 0.910 111 T CB 0.471 69.239 68.868 -0.166 0.000 1.226 111 T HN 0.256 nan 8.240 nan 0.000 0.508 112 C N 1.371 120.588 119.300 -0.139 0.000 3.336 112 C HA 0.422 4.885 4.460 0.004 0.000 0.291 112 C C 2.144 176.997 174.990 -0.228 0.000 1.363 112 C CA -0.622 58.287 59.018 -0.182 0.000 1.737 112 C CB -0.846 26.777 27.740 -0.194 0.000 2.274 112 C HN 0.449 nan 8.230 nan 0.000 0.663 113 L N 2.925 124.045 121.223 -0.173 0.000 2.129 113 L HA -0.173 4.169 4.340 0.004 0.000 0.212 113 L C 2.352 179.117 176.870 -0.174 0.000 1.087 113 L CA 2.463 57.205 54.840 -0.163 0.000 0.757 113 L CB -0.541 41.446 42.059 -0.121 0.000 0.896 113 L HN 0.493 nan 8.230 nan 0.000 0.434 114 D N -1.052 119.251 120.400 -0.161 0.000 2.269 114 D HA -0.138 4.504 4.640 0.004 0.000 0.208 114 D C 1.867 178.050 176.300 -0.196 0.000 0.963 114 D CA 0.987 54.902 54.000 -0.143 0.000 0.864 114 D CB -0.313 40.429 40.800 -0.097 0.000 0.936 114 D HN 0.410 nan 8.370 nan 0.000 0.505 115 A N 0.586 123.215 122.820 -0.318 0.000 2.178 115 A HA 0.042 4.364 4.320 0.004 0.000 0.218 115 A C 1.527 178.847 177.584 -0.439 0.000 1.157 115 A CA 0.292 52.035 52.037 -0.491 0.000 0.689 115 A CB -0.495 17.862 19.000 -1.072 0.000 0.787 115 A HN 0.246 nan 8.150 nan 0.000 0.465 116 L N -0.642 120.389 121.223 -0.319 0.000 2.456 116 L HA 0.243 4.586 4.340 0.004 0.000 0.257 116 L C -1.544 175.252 176.870 -0.124 0.000 1.162 116 L CA -2.226 52.489 54.840 -0.208 0.000 0.808 116 L CB 0.308 42.266 42.059 -0.169 0.000 1.136 116 L HN 0.050 nan 8.230 nan 0.000 0.466 117 P HA -0.039 nan 4.420 nan 0.000 0.327 117 P C 0.217 177.488 177.300 -0.047 0.000 1.414 117 P CA 0.085 63.156 63.100 -0.048 0.000 0.823 117 P CB 0.437 32.120 31.700 -0.028 0.000 1.899 118 E N -1.045 119.135 120.200 -0.033 0.000 2.288 118 E HA -0.043 4.309 4.350 0.004 0.000 0.200 118 E C 1.532 178.115 176.600 -0.028 0.000 0.880 118 E CA 0.606 56.988 56.400 -0.031 0.000 0.971 118 E CB -0.864 28.822 29.700 -0.024 0.000 0.954 118 E HN 0.485 nan 8.360 nan 0.000 0.489 119 D N 1.564 121.951 120.400 -0.021 0.000 2.117 119 D HA -0.209 4.433 4.640 0.004 0.000 0.197 119 D C 1.770 178.058 176.300 -0.019 0.000 0.987 119 D CA 1.073 55.063 54.000 -0.017 0.000 0.829 119 D CB -0.278 40.517 40.800 -0.009 0.000 0.961 119 D HN 0.286 nan 8.370 nan 0.000 0.460 120 Q N 0.545 120.332 119.800 -0.022 0.000 2.269 120 Q HA -0.009 4.333 4.340 0.004 0.000 0.201 120 Q C 2.348 178.326 176.000 -0.038 0.000 0.946 120 Q CA 0.112 55.901 55.803 -0.023 0.000 0.877 120 Q CB -0.261 28.466 28.738 -0.017 0.000 0.963 120 Q HN 0.159 nan 8.270 nan 0.000 0.472 121 R N 1.420 121.891 120.500 -0.049 0.000 2.083 121 R HA -0.097 4.246 4.340 0.004 0.000 0.237 121 R C 1.922 178.192 176.300 -0.051 0.000 1.137 121 R CA 1.776 57.839 56.100 -0.060 0.000 0.951 121 R CB 0.104 30.366 30.300 -0.065 0.000 0.851 121 R HN 0.218 nan 8.270 nan 0.000 0.434 122 K N -0.656 119.719 120.400 -0.041 0.000 2.228 122 K HA 0.030 4.353 4.320 0.004 0.000 0.202 122 K C 1.967 178.547 176.600 -0.034 0.000 1.051 122 K CA 0.805 57.070 56.287 -0.037 0.000 0.960 122 K CB 0.080 32.562 32.500 -0.031 0.000 0.743 122 K HN 0.159 nan 8.250 nan 0.000 0.458 123 A N 1.350 124.153 122.820 -0.028 0.000 1.902 123 A HA -0.140 4.183 4.320 0.004 0.000 0.217 123 A C 2.047 179.614 177.584 -0.030 0.000 1.181 123 A CA 1.317 53.339 52.037 -0.024 0.000 0.623 123 A CB -0.521 18.470 19.000 -0.015 0.000 0.818 123 A HN 0.152 nan 8.150 nan 0.000 0.443 124 L N -0.849 120.352 121.223 -0.036 0.000 2.131 124 L HA -0.046 4.296 4.340 0.004 0.000 0.206 124 L C 2.372 179.209 176.870 -0.056 0.000 1.087 124 L CA 0.750 55.564 54.840 -0.043 0.000 0.767 124 L CB -0.362 41.668 42.059 -0.047 0.000 0.917 124 L HN 0.337 nan 8.230 nan 0.000 0.441 125 I N -0.013 120.522 120.570 -0.058 0.000 2.286 125 I HA -0.302 3.870 4.170 0.004 0.000 0.248 125 I C 2.745 178.825 176.117 -0.062 0.000 1.115 125 I CA 1.150 62.412 61.300 -0.064 0.000 1.392 125 I CB -0.386 37.581 38.000 -0.056 0.000 1.065 125 I HN 0.214 nan 8.210 nan 0.000 0.418 126 A N 0.707 123.495 122.820 -0.052 0.000 1.933 126 A HA -0.223 4.099 4.320 0.004 0.000 0.218 126 A C 2.302 179.849 177.584 -0.062 0.000 1.175 126 A CA 1.609 53.615 52.037 -0.052 0.000 0.628 126 A CB -0.393 18.583 19.000 -0.039 0.000 0.814 126 A HN 0.325 nan 8.150 nan 0.000 0.444 127 K N -0.690 119.675 120.400 -0.058 0.000 2.097 127 K HA -0.125 4.197 4.320 0.004 0.000 0.205 127 K C 2.295 178.844 176.600 -0.084 0.000 1.050 127 K CA 1.415 57.665 56.287 -0.061 0.000 0.938 127 K CB -0.157 32.318 32.500 -0.041 0.000 0.718 127 K HN 0.582 nan 8.250 nan 0.000 0.442 128 Q N 0.298 120.041 119.800 -0.096 0.000 2.124 128 Q HA -0.112 4.230 4.340 0.004 0.000 0.202 128 Q C 2.053 177.970 176.000 -0.138 0.000 0.977 128 Q CA 1.241 56.964 55.803 -0.134 0.000 0.850 128 Q CB 0.067 28.720 28.738 -0.142 0.000 0.901 128 Q HN 0.227 nan 8.270 nan 0.000 0.429 129 R N 0.408 120.844 120.500 -0.107 0.000 2.092 129 R HA -0.125 4.218 4.340 0.004 0.000 0.231 129 R C 2.029 178.264 176.300 -0.109 0.000 1.119 129 R CA 1.200 57.247 56.100 -0.089 0.000 0.970 129 R CB -0.011 30.248 30.300 -0.069 0.000 0.864 129 R HN 0.332 nan 8.270 nan 0.000 0.440 130 E N 0.567 120.677 120.200 -0.150 0.000 2.058 130 E HA -0.245 4.108 4.350 0.004 0.000 0.194 130 E C 1.950 178.324 176.600 -0.376 0.000 0.997 130 E CA 1.222 57.452 56.400 -0.284 0.000 0.801 130 E CB -0.150 29.393 29.700 -0.261 0.000 0.746 130 E HN 0.128 nan 8.360 nan 0.000 0.450 131 L N 1.152 122.285 121.223 -0.150 0.000 2.017 131 L HA -0.156 4.186 4.340 0.004 0.000 0.208 131 L C 2.161 179.173 176.870 0.237 0.000 1.073 131 L CA 1.465 56.351 54.840 0.076 0.000 0.745 131 L CB -0.253 41.822 42.059 0.026 0.000 0.894 131 L HN 0.112 nan 8.230 nan 0.000 0.432 132 I N -0.340 120.278 120.570 0.079 0.000 2.194 132 I HA -0.367 3.805 4.170 0.004 0.000 0.246 132 I C 2.598 178.894 176.117 0.298 0.000 1.093 132 I CA 1.331 62.767 61.300 0.226 0.000 1.355 132 I CB -0.740 37.252 38.000 -0.013 0.000 1.046 132 I HN 0.397 nan 8.210 nan 0.000 0.413 133 A N 0.269 123.150 122.820 0.102 0.000 1.908 133 A HA -0.243 4.080 4.320 0.004 0.000 0.218 133 A C 2.165 179.850 177.584 0.167 0.000 1.181 133 A CA 1.582 53.662 52.037 0.072 0.000 0.627 133 A CB -0.955 18.005 19.000 -0.066 0.000 0.818 133 A HN 0.374 nan 8.150 nan 0.000 0.445 134 Y N -0.115 120.291 120.300 0.176 0.000 2.165 134 Y HA -0.172 4.381 4.550 0.004 0.000 0.286 134 Y C 2.675 178.673 175.900 0.163 0.000 1.155 134 Y CA 1.026 59.218 58.100 0.155 0.000 1.164 134 Y CB -1.018 37.538 38.460 0.161 0.000 0.978 134 Y HN 0.106 nan 8.280 nan 0.000 0.513 135 V N -0.147 120.014 119.914 0.411 0.000 2.379 135 V HA -0.246 3.876 4.120 0.004 0.000 0.245 135 V C 2.496 178.688 176.094 0.163 0.000 1.044 135 V CA 1.895 64.354 62.300 0.265 0.000 1.036 135 V CB -0.604 31.379 31.823 0.267 0.000 0.664 135 V HN 0.253 nan 8.190 nan 0.000 0.453 136 R N 0.342 120.971 120.500 0.215 0.000 2.080 136 R HA -0.218 4.124 4.340 0.004 0.000 0.236 136 R C 2.025 178.382 176.300 0.095 0.000 1.137 136 R CA 2.380 58.569 56.100 0.148 0.000 0.943 136 R CB -0.409 30.001 30.300 0.183 0.000 0.846 136 R HN 0.481 nan 8.270 nan 0.000 0.431 137 D N 0.064 120.539 120.400 0.125 0.000 2.144 137 D HA -0.113 4.530 4.640 0.004 0.000 0.199 137 D C 1.694 178.035 176.300 0.068 0.000 0.984 137 D CA 1.505 55.566 54.000 0.102 0.000 0.834 137 D CB -0.251 40.633 40.800 0.141 0.000 0.955 137 D HN 0.437 nan 8.370 nan 0.000 0.465 138 A N 0.395 123.263 122.820 0.079 0.000 1.930 138 A HA -0.069 4.254 4.320 0.004 0.000 0.217 138 A C 2.329 179.863 177.584 -0.082 0.000 1.175 138 A CA 0.676 52.738 52.037 0.042 0.000 0.627 138 A CB -0.638 18.435 19.000 0.121 0.000 0.815 138 A HN 0.187 nan 8.150 nan 0.000 0.443 139 L N -0.670 120.453 121.223 -0.167 0.000 2.017 139 L HA -0.164 4.178 4.340 0.004 0.000 0.208 139 L C 2.387 179.169 176.870 -0.145 0.000 1.073 139 L CA 1.160 55.824 54.840 -0.294 0.000 0.745 139 L CB -0.493 41.415 42.059 -0.251 0.000 0.894 139 L HN 0.364 nan 8.230 nan 0.000 0.432 140 L N -0.868 120.319 121.223 -0.060 0.000 2.362 140 L HA -0.177 4.166 4.340 0.004 0.000 0.219 140 L C 2.443 179.297 176.870 -0.027 0.000 1.134 140 L CA 0.726 55.548 54.840 -0.029 0.000 0.807 140 L CB -0.390 41.673 42.059 0.007 0.000 0.927 140 L HN 0.358 nan 8.230 nan 0.000 0.447 141 Q N -0.215 119.568 119.800 -0.028 0.000 2.297 141 Q HA -0.085 4.258 4.340 0.004 0.000 0.204 141 Q C 2.223 178.200 176.000 -0.039 0.000 0.962 141 Q CA 0.913 56.705 55.803 -0.019 0.000 0.879 141 Q CB 0.100 28.838 28.738 0.000 0.000 0.947 141 Q HN 0.564 nan 8.270 nan 0.000 0.462 142 L N -0.354 120.823 121.223 -0.078 0.000 2.179 142 L HA -0.012 4.331 4.340 0.004 0.000 0.208 142 L C 0.858 177.685 176.870 -0.072 0.000 1.096 142 L CA 0.592 55.379 54.840 -0.088 0.000 0.779 142 L CB 0.234 42.199 42.059 -0.156 0.000 0.922 142 L HN -0.047 nan 8.230 nan 0.000 0.443 143 R N 0.024 120.483 120.500 -0.069 0.000 2.651 143 R HA 0.228 4.570 4.340 0.004 0.000 0.282 143 R C -1.926 174.355 176.300 -0.031 0.000 1.565 143 R CA -1.648 54.421 56.100 -0.052 0.000 1.661 143 R CB 0.360 30.623 30.300 -0.062 0.000 1.189 143 R HN -0.013 nan 8.270 nan 0.000 0.621 144 P HA -0.137 nan 4.420 nan 0.000 0.222 144 P C 0.257 177.553 177.300 -0.008 0.000 1.147 144 P CA 0.875 63.968 63.100 -0.010 0.000 0.790 144 P CB 0.204 31.900 31.700 -0.006 0.000 0.780 148 A N 0.359 123.187 122.820 0.015 0.000 2.019 148 A HA -0.019 4.303 4.320 0.004 0.000 0.219 148 A C 1.062 178.657 177.584 0.018 0.000 1.164 148 A CA 1.699 53.745 52.037 0.014 0.000 0.644 148 A CB -0.363 18.642 19.000 0.010 0.000 0.805 148 A HN 0.420 nan 8.150 nan 0.000 0.449 149 N N -0.109 118.604 118.700 0.022 0.000 2.678 149 N HA 0.223 4.966 4.740 0.004 0.000 0.231 149 N C 0.646 176.180 175.510 0.041 0.000 1.038 149 N CA -0.222 52.844 53.050 0.028 0.000 0.932 149 N CB 0.353 38.855 38.487 0.025 0.000 1.176 149 N HN 0.333 nan 8.380 nan 0.000 0.511 150 R N 0.638 121.162 120.500 0.041 0.000 2.115 150 R HA -0.034 4.309 4.340 0.004 0.000 0.230 150 R C 1.322 177.670 176.300 0.081 0.000 1.111 150 R CA 1.386 57.519 56.100 0.055 0.000 0.976 150 R CB 0.098 30.421 30.300 0.037 0.000 0.870 150 R HN 0.432 nan 8.270 nan 0.000 0.445 151 T N 1.528 116.123 114.554 0.069 0.000 2.652 151 T HA -0.116 4.237 4.350 0.004 0.000 0.267 151 T C 1.795 176.567 174.700 0.119 0.000 1.039 151 T CA 1.135 63.289 62.100 0.090 0.000 1.153 151 T CB -0.126 68.779 68.868 0.061 0.000 0.863 151 T HN 0.144 nan 8.240 nan 0.000 0.428 152 L N 0.624 121.898 121.223 0.085 0.000 2.156 152 L HA 0.039 4.381 4.340 0.004 0.000 0.208 152 L C 3.069 179.994 176.870 0.091 0.000 1.095 152 L CA 0.795 55.681 54.840 0.077 0.000 0.770 152 L CB -0.765 41.323 42.059 0.049 0.000 0.914 152 L HN 0.251 nan 8.230 nan 0.000 0.439 153 A N 0.016 122.895 122.820 0.097 0.000 1.908 153 A HA -0.316 4.006 4.320 0.004 0.000 0.218 153 A C 2.127 179.805 177.584 0.156 0.000 1.181 153 A CA 2.156 54.259 52.037 0.109 0.000 0.627 153 A CB -0.819 18.237 19.000 0.094 0.000 0.818 153 A HN 0.517 nan 8.150 nan 0.000 0.445 154 H N -0.274 118.846 119.070 0.083 0.000 2.321 154 H HA -0.086 4.473 4.556 0.004 0.000 0.300 154 H C 1.851 177.249 175.328 0.117 0.000 1.087 154 H CA 2.032 58.139 56.048 0.098 0.000 1.319 154 H CB -0.385 29.419 29.762 0.071 0.000 1.379 154 H HN 0.104 nan 8.280 nan 0.000 0.501 155 V N 1.058 120.974 119.914 0.003 0.000 2.282 155 V HA -0.316 3.807 4.120 0.004 0.000 0.249 155 V C 2.049 178.166 176.094 0.038 0.000 1.057 155 V CA 2.318 64.605 62.300 -0.022 0.000 1.032 155 V CB -0.496 31.355 31.823 0.046 0.000 0.645 155 V HN 0.543 nan 8.190 nan 0.000 0.447 156 D N -0.401 120.062 120.400 0.105 0.000 2.117 156 D HA -0.058 4.584 4.640 0.004 0.000 0.198 156 D C 1.393 177.841 176.300 0.245 0.000 0.982 156 D CA 1.011 55.139 54.000 0.213 0.000 0.828 156 D CB -0.477 40.450 40.800 0.212 0.000 0.967 156 D HN 0.446 nan 8.370 nan 0.000 0.464 160 F N 1.648 121.521 119.950 -0.128 0.000 2.046 160 F HA -0.232 4.298 4.527 0.005 0.000 0.297 160 F C 2.170 177.839 175.800 -0.218 0.000 1.123 160 F CA 2.163 59.897 58.000 -0.442 0.000 1.199 160 F CB -0.321 38.139 39.000 -0.900 0.000 0.972 160 F HN -0.042 nan 8.300 nan 0.000 0.474 161 F N 1.247 121.081 119.950 -0.194 0.000 2.115 161 F HA -0.044 4.486 4.527 0.005 0.000 0.300 161 F C 2.194 177.895 175.800 -0.165 0.000 1.092 161 F CA 1.009 58.902 58.000 -0.178 0.000 1.245 161 F CB -1.574 37.453 39.000 0.045 0.000 0.995 161 F HN 0.065 nan 8.300 nan 0.000 0.481 165 N N 1.395 120.197 118.700 0.170 0.000 2.331 165 N HA -0.078 4.665 4.740 0.004 0.000 0.180 165 N C 1.251 177.010 175.510 0.415 0.000 1.019 165 N CA 1.704 54.931 53.050 0.296 0.000 0.881 165 N CB -0.307 38.349 38.487 0.282 0.000 0.972 165 N HN 0.681 nan 8.380 nan 0.000 0.435 166 W N 2.536 123.919 121.300 0.138 0.000 2.699 166 W HA -0.102 4.560 4.660 0.004 0.000 0.249 166 W C 1.149 177.675 176.519 0.011 0.000 1.280 166 W CA 1.271 58.681 57.345 0.109 0.000 1.345 166 W CB 0.063 29.607 29.460 0.139 0.000 1.128 166 W HN 0.141 nan 8.180 nan 0.000 0.642 167 T N -1.448 113.054 114.554 -0.085 0.000 2.803 167 T HA -0.370 3.982 4.350 0.004 0.000 0.269 167 T C 1.610 175.862 174.700 -0.746 0.000 1.052 167 T CA 1.798 63.465 62.100 -0.721 0.000 1.136 167 T CB -1.319 67.051 68.868 -0.831 0.000 0.864 167 T HN 0.473 nan 8.240 nan 0.000 0.467 168 Y N 2.855 122.906 120.300 -0.416 0.000 2.315 168 Y HA -0.101 4.451 4.550 0.004 0.000 0.288 168 Y C 2.421 178.202 175.900 -0.199 0.000 1.154 168 Y CA 1.140 59.176 58.100 -0.106 0.000 1.229 168 Y CB -1.417 37.105 38.460 0.103 0.000 0.980 168 Y HN 0.369 nan 8.280 nan 0.000 0.540 169 T N -3.176 110.748 114.554 -1.049 0.000 3.055 169 T HA -0.077 4.276 4.350 0.004 0.000 0.265 169 T C 1.269 175.790 174.700 -0.298 0.000 1.111 169 T CA 0.861 62.432 62.100 -0.881 0.000 1.118 169 T CB -0.664 67.356 68.868 -1.414 0.000 0.909 169 T HN 0.875 nan 8.240 nan 0.000 0.501 170 W N -0.900 120.222 121.300 -0.297 0.000 2.804 170 W HA 0.387 5.049 4.660 0.004 0.000 0.205 170 W C -0.272 176.255 176.519 0.014 0.000 0.994 170 W CA -0.925 56.350 57.345 -0.116 0.000 1.269 170 W CB 0.048 29.457 29.460 -0.084 0.000 0.761 170 W HN 0.060 nan 8.180 nan 0.000 0.745 171 Y N 4.583 124.398 120.300 -0.809 0.000 2.316 171 Y HA 0.518 5.070 4.550 0.004 0.000 0.331 171 Y C -0.518 175.247 175.900 -0.225 0.000 1.083 171 Y CA -0.387 57.221 58.100 -0.821 0.000 1.206 171 Y CB 0.843 38.383 38.460 -1.534 0.000 1.195 171 Y HN -0.329 nan 8.280 nan 0.000 0.497 172 K N 5.253 125.153 120.400 -0.835 0.000 2.339 172 K HA 0.496 4.818 4.320 0.004 0.000 0.264 172 K C 0.420 176.432 176.600 -0.980 0.000 0.986 172 K CA 0.003 55.903 56.287 -0.646 0.000 0.866 172 K CB 1.415 33.739 32.500 -0.294 0.000 1.103 172 K HN 0.738 nan 8.250 nan 0.000 0.441 173 A N 2.179 124.587 122.820 -0.687 0.000 2.172 173 A HA -0.130 4.192 4.320 0.004 0.000 0.216 173 A C 0.832 178.317 177.584 -0.165 0.000 1.154 173 A CA 1.530 53.354 52.037 -0.355 0.000 0.701 173 A CB -0.340 18.650 19.000 -0.016 0.000 0.789 173 A HN 0.732 nan 8.150 nan 0.000 0.465 174 D N -1.074 119.216 120.400 -0.182 0.000 2.358 174 D HA 0.268 4.910 4.640 0.004 0.000 0.224 174 D C 0.794 177.049 176.300 -0.076 0.000 1.123 174 D CA 0.485 54.428 54.000 -0.096 0.000 0.833 174 D CB -0.509 40.239 40.800 -0.086 0.000 0.946 174 D HN 0.217 nan 8.370 nan 0.000 0.505 175 G N -0.348 108.391 108.800 -0.101 0.000 2.531 175 G HA2 0.269 4.231 3.960 0.004 0.000 0.281 175 G HA3 0.269 4.231 3.960 0.004 0.000 0.281 175 G C 0.924 175.835 174.900 0.019 0.000 1.382 175 G CA -0.301 44.772 45.100 -0.044 0.000 1.045 175 G HN 0.058 nan 8.290 nan 0.000 0.533 176 S N -1.445 114.284 115.700 0.048 0.000 2.365 176 S HA -0.125 4.348 4.470 0.004 0.000 0.225 176 S C 1.239 175.897 174.600 0.097 0.000 1.039 176 S CA 0.924 59.165 58.200 0.068 0.000 1.033 176 S CB -0.238 63.008 63.200 0.076 0.000 0.887 176 S HN 0.298 nan 8.310 nan 0.000 0.447 177 V N 3.299 123.306 119.914 0.154 0.000 2.385 177 V HA 0.303 4.426 4.120 0.004 0.000 0.269 177 V C 0.445 176.690 176.094 0.252 0.000 1.043 177 V CA -0.758 61.664 62.300 0.203 0.000 0.906 177 V CB 0.777 32.764 31.823 0.274 0.000 0.995 177 V HN 0.465 nan 8.190 nan 0.000 0.467 178 S N 5.537 121.339 115.700 0.170 0.000 2.603 178 S HA 0.318 4.791 4.470 0.004 0.000 0.268 178 S C -1.602 173.114 174.600 0.194 0.000 1.317 178 S CA -1.001 57.297 58.200 0.165 0.000 1.012 178 S CB 1.138 64.395 63.200 0.094 0.000 0.926 178 S HN 0.484 nan 8.310 nan 0.000 0.539 179 P HA -0.123 nan 4.420 nan 0.000 0.216 179 P C 0.682 178.000 177.300 0.031 0.000 1.154 179 P CA 1.442 64.618 63.100 0.127 0.000 0.865 179 P CB -0.043 31.746 31.700 0.149 0.000 0.789 180 D N -1.266 119.157 120.400 0.039 0.000 2.097 180 D HA -0.097 4.546 4.640 0.004 0.000 0.197 180 D C 2.051 178.358 176.300 0.011 0.000 0.984 180 D CA 1.444 55.452 54.000 0.013 0.000 0.826 180 D CB -0.845 39.965 40.800 0.016 0.000 0.973 180 D HN -0.018 nan 8.370 nan 0.000 0.460 181 A N 0.392 123.231 122.820 0.032 0.000 1.908 181 A HA -0.169 4.154 4.320 0.004 0.000 0.218 181 A C 2.123 179.721 177.584 0.023 0.000 1.181 181 A CA 1.269 53.329 52.037 0.038 0.000 0.627 181 A CB -0.812 18.226 19.000 0.064 0.000 0.818 181 A HN 0.307 nan 8.150 nan 0.000 0.445 182 L N -0.404 120.812 121.223 -0.012 0.000 2.046 182 L HA -0.023 4.319 4.340 0.004 0.000 0.208 182 L C 2.631 179.463 176.870 -0.065 0.000 1.077 182 L CA 2.154 56.944 54.840 -0.082 0.000 0.747 182 L CB -0.776 41.073 42.059 -0.350 0.000 0.896 182 L HN 0.338 nan 8.230 nan 0.000 0.432 183 A N -0.624 122.156 122.820 -0.067 0.000 1.877 183 A HA -0.220 4.102 4.320 0.004 0.000 0.216 183 A C 2.148 179.720 177.584 -0.020 0.000 1.186 183 A CA 1.782 53.784 52.037 -0.058 0.000 0.620 183 A CB -0.683 18.273 19.000 -0.073 0.000 0.822 183 A HN 0.599 nan 8.150 nan 0.000 0.443 184 E N -0.918 119.280 120.200 -0.005 0.000 2.085 184 E HA -0.255 4.097 4.350 0.004 0.000 0.194 184 E C 2.306 178.936 176.600 0.051 0.000 0.994 184 E CA 1.430 57.842 56.400 0.020 0.000 0.801 184 E CB -0.160 29.552 29.700 0.020 0.000 0.743 184 E HN 0.474 nan 8.360 nan 0.000 0.453 185 R N 0.739 121.272 120.500 0.054 0.000 2.070 185 R HA -0.115 4.228 4.340 0.004 0.000 0.233 185 R C 2.300 178.667 176.300 0.113 0.000 1.137 185 R CA 2.181 58.329 56.100 0.080 0.000 0.945 185 R CB -0.945 29.403 30.300 0.080 0.000 0.845 185 R HN 0.070 nan 8.270 nan 0.000 0.430 186 T N -0.011 114.605 114.554 0.103 0.000 2.665 186 T HA -0.165 4.188 4.350 0.004 0.000 0.268 186 T C 1.806 176.660 174.700 0.257 0.000 1.035 186 T CA 1.798 63.989 62.100 0.151 0.000 1.151 186 T CB -0.397 68.522 68.868 0.085 0.000 0.862 186 T HN 0.043 nan 8.240 nan 0.000 0.438 187 V N 1.314 121.354 119.914 0.210 0.000 2.307 187 V HA -0.210 3.913 4.120 0.004 0.000 0.245 187 V C 2.616 178.868 176.094 0.263 0.000 1.045 187 V CA 1.690 64.164 62.300 0.291 0.000 1.024 187 V CB -0.746 31.176 31.823 0.166 0.000 0.651 187 V HN 0.498 nan 8.190 nan 0.000 0.449 188 Q N -0.419 119.482 119.800 0.168 0.000 2.061 188 Q HA -0.222 4.121 4.340 0.004 0.000 0.204 188 Q C 2.331 178.415 176.000 0.139 0.000 0.984 188 Q CA 1.884 57.763 55.803 0.125 0.000 0.846 188 Q CB -0.313 28.475 28.738 0.084 0.000 0.902 188 Q HN 0.522 nan 8.270 nan 0.000 0.421 189 L N -0.548 120.781 121.223 0.176 0.000 1.970 189 L HA -0.212 4.131 4.340 0.004 0.000 0.212 189 L C 2.314 179.305 176.870 0.203 0.000 1.071 189 L CA 1.285 56.240 54.840 0.192 0.000 0.751 189 L CB -0.322 41.868 42.059 0.219 0.000 0.889 189 L HN 0.241 nan 8.230 nan 0.000 0.432 190 F N 0.061 120.105 119.950 0.156 0.000 2.102 190 F HA -0.240 4.290 4.527 0.005 0.000 0.298 190 F C 2.177 178.033 175.800 0.093 0.000 1.105 190 F CA 1.626 59.725 58.000 0.165 0.000 1.239 190 F CB -0.112 39.069 39.000 0.300 0.000 0.991 190 F HN -0.090 nan 8.300 nan 0.000 0.474 191 L N -0.750 120.539 121.223 0.111 0.000 2.095 191 L HA -0.115 4.227 4.340 0.004 0.000 0.204 191 L C 1.483 178.310 176.870 -0.072 0.000 1.080 191 L CA 1.402 56.221 54.840 -0.035 0.000 0.759 191 L CB -0.501 41.600 42.059 0.069 0.000 0.914 191 L HN 0.104 nan 8.230 nan 0.000 0.439 192 D N -0.961 119.433 120.400 -0.010 0.000 2.449 192 D HA 0.202 4.845 4.640 0.004 0.000 0.210 192 D C 0.705 176.997 176.300 -0.013 0.000 1.094 192 D CA 0.801 54.791 54.000 -0.017 0.000 0.846 192 D CB 1.357 42.159 40.800 0.004 0.000 1.003 192 D HN 0.261 nan 8.370 nan 0.000 0.504 193 G N 1.020 109.826 108.800 0.010 0.000 2.788 193 G HA2 -0.293 3.670 3.960 0.004 0.000 0.686 193 G HA3 -0.293 3.670 3.960 0.004 0.000 0.686 193 G C 0.140 175.090 174.900 0.084 0.000 1.147 193 G CA -0.297 44.826 45.100 0.038 0.000 0.755 193 G HN 0.164 nan 8.290 nan 0.000 0.634 194 Y N 1.447 121.748 120.300 0.001 0.000 2.139 194 Y HA -0.171 4.381 4.550 0.005 0.000 0.282 194 Y C 2.734 178.634 175.900 -0.000 0.000 1.179 194 Y CA 2.476 60.579 58.100 0.006 0.000 1.161 194 Y CB -0.049 38.413 38.460 0.002 0.000 0.970 194 Y HN 0.484 nan 8.280 nan 0.000 0.511 195 L N -0.032 121.198 121.223 0.011 0.000 2.362 195 L HA -0.173 4.169 4.340 0.004 0.000 0.219 195 L C 0.697 177.510 176.870 -0.095 0.000 1.134 195 L CA 1.430 56.232 54.840 -0.064 0.000 0.807 195 L CB -0.433 41.637 42.059 0.018 0.000 0.927 195 L HN 0.364 nan 8.230 nan 0.000 0.447 196 N N -1.226 117.427 118.700 -0.078 0.000 2.184 196 N HA 0.110 4.853 4.740 0.004 0.000 0.206 196 N C -0.122 175.345 175.510 -0.072 0.000 1.151 196 N CA -0.372 52.639 53.050 -0.064 0.000 0.878 196 N CB 0.595 39.061 38.487 -0.036 0.000 1.014 196 N HN -0.011 nan 8.380 nan 0.000 0.512 197 L N 1.697 122.854 121.223 -0.110 0.000 2.453 197 L HA 0.149 4.491 4.340 0.004 0.000 0.272 197 L C -0.259 176.553 176.870 -0.095 0.000 1.182 197 L CA -0.272 54.512 54.840 -0.092 0.000 0.858 197 L CB 0.190 42.169 42.059 -0.133 0.000 1.120 197 L HN 0.081 nan 8.230 nan 0.000 0.474 198 L N 3.600 124.790 121.223 -0.054 0.000 2.416 198 L HA 0.172 4.514 4.340 0.004 0.000 0.272 198 L C 0.508 177.348 176.870 -0.049 0.000 1.161 198 L CA 0.764 55.576 54.840 -0.046 0.000 0.845 198 L CB 0.817 42.862 42.059 -0.025 0.000 1.119 198 L HN 0.668 nan 8.230 nan 0.000 0.464 199 S N 2.911 118.581 115.700 -0.050 0.000 2.429 199 S HA 0.729 5.201 4.470 0.004 0.000 0.302 199 S C 0.341 174.929 174.600 -0.021 0.000 1.115 199 S CA -0.630 57.545 58.200 -0.041 0.000 1.095 199 S CB 0.624 63.793 63.200 -0.051 0.000 0.987 199 S HN 0.831 nan 8.310 nan 0.000 0.474 200 A N 0.000 122.814 122.820 -0.010 0.000 2.254 200 A HA 0.000 4.323 4.320 0.004 0.000 0.244 200 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 200 A CB 0.000 19.004 19.000 0.007 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486