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 1pkq_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLHESGAG LVKPGASVEI ScKATGYTFS SFWIEWVKQR PGHGLEWIGE DATA SEQUENCE IPGRGRTNYN EKFKGKATFT AETSSNTAYM QLTSEDSAVY YcATGNTMVM DATA SEQUENCE PYWGQGTTVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.502 176.600 -0.163 0.000 1.382 1 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 1 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 2 V N 1.865 121.590 119.914 -0.315 0.000 2.488 2 V HA 0.677 4.797 4.120 -0.000 0.000 0.277 2 V C -0.032 175.825 176.094 -0.394 0.000 1.046 2 V CA 0.032 62.049 62.300 -0.472 0.000 0.986 2 V CB 1.008 32.213 31.823 -1.030 0.000 0.989 2 V HN 0.405 nan 8.190 nan 0.000 0.475 3 K N 4.039 124.308 120.400 -0.219 0.000 2.561 3 K HA 0.638 4.958 4.320 -0.000 0.000 0.254 3 K C -1.832 174.748 176.600 -0.033 0.000 0.942 3 K CA -0.651 55.569 56.287 -0.112 0.000 0.818 3 K CB 1.981 34.448 32.500 -0.056 0.000 1.306 3 K HN 0.429 nan 8.250 nan 0.000 0.435 4 L N 2.420 123.640 121.223 -0.004 0.000 2.334 4 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 4 L C -0.325 176.588 176.870 0.071 0.000 1.020 4 L CA -0.656 54.197 54.840 0.021 0.000 0.812 4 L CB 1.348 43.392 42.059 -0.025 0.000 1.264 4 L HN 0.557 nan 8.230 nan 0.000 0.439 5 H N 1.351 120.393 119.070 -0.046 0.000 2.856 5 H HA 0.482 5.038 4.556 -0.000 0.000 0.355 5 H C -1.444 173.855 175.328 -0.050 0.000 1.079 5 H CA -0.531 55.495 56.048 -0.037 0.000 1.240 5 H CB 1.851 31.588 29.762 -0.042 0.000 1.701 5 H HN 0.739 nan 8.280 nan 0.000 0.527 6 E N 1.770 121.747 120.200 -0.371 0.000 2.222 6 E HA 0.576 4.925 4.350 -0.000 0.000 0.267 6 E C -0.828 175.689 176.600 -0.140 0.000 0.963 6 E CA -0.964 55.339 56.400 -0.162 0.000 0.837 6 E CB 2.183 31.812 29.700 -0.118 0.000 1.183 6 E HN 0.644 nan 8.360 nan 0.000 0.403 7 S N -0.379 115.326 115.700 0.009 0.000 2.558 7 S HA 0.810 5.280 4.470 -0.000 0.000 0.277 7 S C -0.603 174.033 174.600 0.060 0.000 1.143 7 S CA -0.625 57.601 58.200 0.043 0.000 0.865 7 S CB 1.621 64.889 63.200 0.114 0.000 1.102 7 S HN 0.925 nan 8.310 nan 0.000 0.454 8 G N 0.049 108.876 108.800 0.046 0.000 2.405 8 G HA2 0.653 4.613 3.960 -0.000 0.000 0.303 8 G HA3 0.653 4.613 3.960 -0.000 0.000 0.303 8 G C -0.214 174.703 174.900 0.029 0.000 1.644 8 G CA -0.147 44.983 45.100 0.051 0.000 0.899 8 G HN 1.856 nan 8.290 nan 0.000 0.667 9 A N -0.275 122.561 122.820 0.027 0.000 2.610 9 A HA 0.408 4.728 4.320 -0.000 0.000 0.250 9 A C 1.693 179.280 177.584 0.005 0.000 0.978 9 A CA 1.659 53.704 52.037 0.014 0.000 0.827 9 A CB 0.193 19.206 19.000 0.022 0.000 0.867 9 A HN 2.289 nan 8.150 nan 0.000 0.495 10 G N 0.940 109.724 108.800 -0.026 0.000 3.088 10 G HA2 0.407 4.367 3.960 -0.000 0.000 0.217 10 G HA3 0.407 4.367 3.960 -0.000 0.000 0.217 10 G C -0.015 174.854 174.900 -0.051 0.000 1.159 10 G CA 0.759 45.831 45.100 -0.047 0.000 0.760 10 G HN 1.128 nan 8.290 nan 0.000 0.550 11 L N 0.688 121.896 121.223 -0.025 0.000 2.516 11 L HA 0.697 5.037 4.340 -0.000 0.000 0.267 11 L C -1.377 175.513 176.870 0.033 0.000 0.957 11 L CA -0.832 53.999 54.840 -0.015 0.000 0.860 11 L CB 2.247 44.281 42.059 -0.041 0.000 1.265 11 L HN -0.136 nan 8.230 nan 0.000 0.403 12 V N 3.517 123.462 119.914 0.052 0.000 2.971 12 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 12 V C -0.565 175.572 176.094 0.072 0.000 1.130 12 V CA -1.091 61.244 62.300 0.058 0.000 0.964 12 V CB 2.107 33.959 31.823 0.048 0.000 1.029 12 V HN 0.558 nan 8.190 nan 0.000 0.427 13 K N 2.497 122.936 120.400 0.066 0.000 2.350 13 K HA 0.343 4.663 4.320 -0.000 0.000 0.279 13 K C -2.530 174.103 176.600 0.055 0.000 1.027 13 K CA -1.747 54.579 56.287 0.066 0.000 0.969 13 K CB 0.513 33.045 32.500 0.055 0.000 0.954 13 K HN 0.356 nan 8.250 nan 0.000 0.474 14 P HA -0.099 nan 4.420 nan 0.000 0.267 14 P C 0.468 177.789 177.300 0.035 0.000 1.195 14 P CA 0.785 63.914 63.100 0.048 0.000 0.773 14 P CB 0.331 32.060 31.700 0.048 0.000 0.837 15 G N 0.036 108.853 108.800 0.028 0.000 2.225 15 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.267 15 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.267 15 G C 0.386 175.294 174.900 0.013 0.000 1.024 15 G CA 0.296 45.407 45.100 0.017 0.000 0.784 15 G HN 0.818 nan 8.290 nan 0.000 0.507 16 A N -0.997 121.833 122.820 0.017 0.000 3.120 16 A HA 1.029 5.349 4.320 -0.000 0.000 0.213 16 A C 0.479 178.066 177.584 0.004 0.000 1.202 16 A CA 0.593 52.637 52.037 0.012 0.000 0.876 16 A CB 1.053 20.065 19.000 0.020 0.000 1.456 16 A HN 1.981 nan 8.150 nan 0.000 0.530 17 S N -1.395 114.305 115.700 0.001 0.000 2.548 17 S HA 0.624 5.094 4.470 -0.000 0.000 0.276 17 S C -1.291 173.303 174.600 -0.009 0.000 1.129 17 S CA -0.522 57.671 58.200 -0.012 0.000 0.931 17 S CB 1.046 64.232 63.200 -0.023 0.000 1.068 17 S HN 1.736 nan 8.310 nan 0.000 0.480 18 V N 1.978 121.879 119.914 -0.021 0.000 2.680 18 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 18 V C -1.271 174.798 176.094 -0.041 0.000 1.052 18 V CA -0.595 61.695 62.300 -0.018 0.000 0.908 18 V CB 1.837 33.656 31.823 -0.008 0.000 1.001 18 V HN 1.046 nan 8.190 nan 0.000 0.431 19 E N 7.105 127.300 120.200 -0.009 0.000 2.489 19 E HA 0.330 4.680 4.350 -0.000 0.000 0.232 19 E C -0.317 176.317 176.600 0.057 0.000 0.990 19 E CA -0.356 56.051 56.400 0.010 0.000 0.768 19 E CB 2.169 31.895 29.700 0.043 0.000 1.270 19 E HN 0.739 nan 8.360 nan 0.000 0.423 20 I N 1.813 122.382 120.570 -0.002 0.000 2.588 20 I HA 0.121 4.291 4.170 -0.000 0.000 0.283 20 I C -0.036 176.176 176.117 0.160 0.000 1.119 20 I CA 0.110 61.450 61.300 0.066 0.000 1.419 20 I CB 0.720 38.751 38.000 0.050 0.000 1.394 20 I HN 0.365 nan 8.210 nan 0.000 0.562 21 S N 7.076 122.869 115.700 0.155 0.000 2.532 21 S HA 0.522 4.992 4.470 -0.000 0.000 0.301 21 S C -0.720 173.902 174.600 0.037 0.000 1.083 21 S CA -0.827 57.397 58.200 0.040 0.000 1.025 21 S CB 1.550 64.673 63.200 -0.128 0.000 1.056 21 S HN 0.835 nan 8.310 nan 0.000 0.494 22 c N 3.947 122.514 118.600 -0.056 0.000 2.322 22 c HA 0.688 5.258 4.570 -0.000 0.000 0.324 22 c C -0.505 173.493 174.090 -0.154 0.000 1.249 22 c CA -0.596 55.653 56.329 -0.133 0.000 1.453 22 c CB 0.269 42.555 42.510 -0.374 0.000 2.145 22 c HN 0.930 nan 8.230 nan 0.000 0.466 23 K N 4.186 124.532 120.400 -0.090 0.000 2.213 23 K HA 0.728 5.048 4.320 -0.000 0.000 0.270 23 K C -0.458 176.101 176.600 -0.069 0.000 1.002 23 K CA 0.049 56.263 56.287 -0.121 0.000 0.868 23 K CB 1.590 34.037 32.500 -0.088 0.000 1.093 23 K HN 0.883 nan 8.250 nan 0.000 0.454 24 A N 2.746 125.495 122.820 -0.118 0.000 2.342 24 A HA 0.656 4.976 4.320 -0.000 0.000 0.323 24 A C -0.561 177.007 177.584 -0.026 0.000 1.125 24 A CA -0.561 51.504 52.037 0.046 0.000 0.785 24 A CB 0.907 20.112 19.000 0.342 0.000 1.221 24 A HN 0.746 nan 8.150 nan 0.000 0.463 25 T N -1.381 113.211 114.554 0.064 0.000 2.912 25 T HA 0.670 5.020 4.350 -0.000 0.000 0.299 25 T C 0.335 175.089 174.700 0.089 0.000 1.052 25 T CA 0.081 62.189 62.100 0.014 0.000 0.996 25 T CB 1.361 70.203 68.868 -0.045 0.000 1.070 25 T HN 2.439 nan 8.240 nan 0.000 0.465 26 G N 1.170 110.018 108.800 0.081 0.000 2.141 26 G HA2 0.191 4.151 3.960 -0.000 0.000 0.164 26 G HA3 0.191 4.151 3.960 -0.000 0.000 0.164 26 G C -0.349 174.668 174.900 0.195 0.000 1.009 26 G CA 0.395 45.539 45.100 0.073 0.000 0.677 26 G HN 2.132 nan 8.290 nan 0.000 0.508 27 Y N -3.440 116.806 120.300 -0.090 0.000 2.851 27 Y HA 0.632 5.182 4.550 -0.000 0.000 0.359 27 Y C -0.143 175.777 175.900 0.035 0.000 1.231 27 Y CA -0.805 57.251 58.100 -0.074 0.000 1.106 27 Y CB 0.465 38.786 38.460 -0.233 0.000 1.409 27 Y HN 0.708 nan 8.280 nan 0.000 0.454 28 T N 3.019 117.606 114.554 0.055 0.000 3.462 28 T HA 0.065 4.415 4.350 -0.000 0.000 0.257 28 T C 0.832 175.459 174.700 -0.121 0.000 1.015 28 T CA 0.209 62.322 62.100 0.022 0.000 1.135 28 T CB -1.239 67.742 68.868 0.188 0.000 1.061 28 T HN 0.604 nan 8.240 nan 0.000 0.772 29 F N 4.039 123.567 119.950 -0.705 0.000 2.167 29 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 29 F C 2.297 177.981 175.800 -0.194 0.000 1.066 29 F CA 2.126 59.680 58.000 -0.744 0.000 1.285 29 F CB -0.599 38.098 39.000 -0.505 0.000 1.032 29 F HN 0.565 nan 8.300 nan 0.000 0.495 30 S N -1.579 113.999 115.700 -0.202 0.000 2.603 30 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 30 S C 1.444 175.923 174.600 -0.201 0.000 0.967 30 S CA 0.763 58.797 58.200 -0.276 0.000 0.920 30 S CB -0.329 62.790 63.200 -0.136 0.000 0.773 30 S HN 0.348 nan 8.310 nan 0.000 0.529 31 S N 0.615 116.286 115.700 -0.049 0.000 2.650 31 S HA 0.434 4.904 4.470 -0.000 0.000 0.240 31 S C -0.785 173.604 174.600 -0.352 0.000 1.007 31 S CA -0.455 57.626 58.200 -0.199 0.000 0.984 31 S CB 0.134 63.195 63.200 -0.231 0.000 0.910 31 S HN 0.397 nan 8.310 nan 0.000 0.509 32 F N 0.425 120.351 119.950 -0.040 0.000 2.529 32 F HA 0.487 5.014 4.527 -0.000 0.000 0.320 32 F C -0.562 175.219 175.800 -0.031 0.000 1.118 32 F CA -1.579 56.458 58.000 0.062 0.000 0.915 32 F CB 0.779 39.894 39.000 0.192 0.000 1.161 32 F HN 0.122 nan 8.300 nan 0.000 0.445 33 W N 4.649 126.014 121.300 0.108 0.000 2.251 33 W HA 0.375 5.035 4.660 -0.000 0.000 0.327 33 W C -0.390 176.125 176.519 -0.006 0.000 1.361 33 W CA -0.281 57.082 57.345 0.030 0.000 1.234 33 W CB 0.211 29.688 29.460 0.028 0.000 1.212 33 W HN 0.064 nan 8.180 nan 0.000 0.557 34 I N 4.220 124.856 120.570 0.111 0.000 2.359 34 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 34 I C 0.153 176.169 176.117 -0.169 0.000 0.987 34 I CA -1.480 59.753 61.300 -0.111 0.000 1.225 34 I CB 0.912 38.756 38.000 -0.261 0.000 1.366 34 I HN 0.344 nan 8.210 nan 0.000 0.466 35 E N 5.028 125.063 120.200 -0.276 0.000 2.191 35 E HA 0.354 4.704 4.350 -0.000 0.000 0.274 35 E C -1.430 174.899 176.600 -0.450 0.000 0.948 35 E CA -0.396 55.903 56.400 -0.169 0.000 0.802 35 E CB 1.623 31.325 29.700 0.004 0.000 1.137 35 E HN 0.362 nan 8.360 nan 0.000 0.397 36 W N 1.318 122.428 121.300 -0.316 0.000 2.471 36 W HA 0.440 5.100 4.660 -0.000 0.000 0.318 36 W C -0.643 175.764 176.519 -0.186 0.000 1.034 36 W CA -0.686 56.491 57.345 -0.279 0.000 1.224 36 W CB 1.371 30.596 29.460 -0.392 0.000 1.335 36 W HN 0.070 nan 8.180 nan 0.000 0.452 37 V N 3.973 124.031 119.914 0.239 0.000 2.409 37 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 37 V C 0.046 176.393 176.094 0.421 0.000 1.020 37 V CA -1.528 60.954 62.300 0.304 0.000 0.848 37 V CB 1.294 33.349 31.823 0.386 0.000 0.990 37 V HN 0.435 nan 8.190 nan 0.000 0.430 38 K N 4.256 124.844 120.400 0.312 0.000 2.118 38 K HA 0.605 4.925 4.320 -0.000 0.000 0.267 38 K C -0.677 176.033 176.600 0.184 0.000 0.991 38 K CA -0.445 55.980 56.287 0.230 0.000 0.916 38 K CB 1.337 33.988 32.500 0.250 0.000 1.041 38 K HN 0.810 nan 8.250 nan 0.000 0.455 39 Q N 3.365 123.211 119.800 0.077 0.000 2.295 39 Q HA 0.278 4.617 4.340 -0.000 0.000 0.268 39 Q C -1.898 174.134 176.000 0.054 0.000 1.010 39 Q CA -0.872 55.009 55.803 0.130 0.000 0.856 39 Q CB 1.591 30.468 28.738 0.233 0.000 1.349 39 Q HN 0.808 nan 8.270 nan 0.000 0.412 40 R N 2.629 123.193 120.500 0.107 0.000 2.564 40 R HA 0.488 4.828 4.340 -0.000 0.000 0.284 40 R C -2.585 173.812 176.300 0.161 0.000 1.031 40 R CA -1.774 54.394 56.100 0.112 0.000 0.904 40 R CB 1.380 31.759 30.300 0.131 0.000 1.199 40 R HN 0.301 nan 8.270 nan 0.000 0.443 41 P HA -0.304 nan 4.420 nan 0.000 0.227 41 P C 1.185 178.490 177.300 0.008 0.000 1.141 41 P CA 2.587 65.720 63.100 0.055 0.000 0.964 41 P CB -0.058 31.669 31.700 0.045 0.000 0.784 42 G N -2.435 106.342 108.800 -0.038 0.000 2.882 42 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.206 42 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.206 42 G C 0.343 174.836 174.900 -0.679 0.000 1.155 42 G CA 0.394 45.310 45.100 -0.306 0.000 0.800 42 G HN 0.397 nan 8.290 nan 0.000 0.524 43 H N -2.272 116.824 119.070 0.044 0.000 2.942 43 H HA 0.496 5.052 4.556 -0.000 0.000 0.316 43 H C 0.305 175.664 175.328 0.052 0.000 1.323 43 H CA -0.403 55.677 56.048 0.053 0.000 1.144 43 H CB 1.103 30.906 29.762 0.069 0.000 1.866 43 H HN 0.105 nan 8.280 nan 0.000 0.545 44 G N -0.033 108.891 108.800 0.207 0.000 2.736 44 G HA2 0.494 4.454 3.960 -0.000 0.000 0.229 44 G HA3 0.494 4.454 3.960 -0.000 0.000 0.229 44 G C -0.342 174.651 174.900 0.155 0.000 1.380 44 G CA -0.865 44.313 45.100 0.131 0.000 1.040 44 G HN 0.331 nan 8.290 nan 0.000 0.568 45 L N 0.368 121.671 121.223 0.134 0.000 2.417 45 L HA 0.380 4.720 4.340 -0.000 0.000 0.268 45 L C 0.164 177.169 176.870 0.224 0.000 1.158 45 L CA 0.010 54.956 54.840 0.177 0.000 0.819 45 L CB 0.661 42.817 42.059 0.163 0.000 1.112 45 L HN 0.349 nan 8.230 nan 0.000 0.458 46 E N 1.271 121.631 120.200 0.266 0.000 2.234 46 E HA 0.163 4.513 4.350 -0.000 0.000 0.266 46 E C -1.695 175.100 176.600 0.326 0.000 0.877 46 E CA -0.658 55.927 56.400 0.309 0.000 0.758 46 E CB 2.576 32.478 29.700 0.336 0.000 1.170 46 E HN 0.453 nan 8.360 nan 0.000 0.415 47 W N 5.171 126.577 121.300 0.177 0.000 2.338 47 W HA 0.315 4.975 4.660 -0.000 0.000 0.307 47 W C 0.065 176.629 176.519 0.076 0.000 1.167 47 W CA -0.273 57.150 57.345 0.129 0.000 1.208 47 W CB 0.415 29.949 29.460 0.122 0.000 1.228 47 W HN 0.598 nan 8.180 nan 0.000 0.499 48 I N 4.510 124.638 120.570 -0.737 0.000 2.729 48 I HA 0.374 4.544 4.170 -0.000 0.000 0.256 48 I C 1.377 176.945 176.117 -0.915 0.000 1.115 48 I CA 0.802 61.596 61.300 -0.844 0.000 1.446 48 I CB -0.354 37.234 38.000 -0.687 0.000 1.176 48 I HN 0.581 nan 8.210 nan 0.000 0.446 49 G N 0.797 108.812 108.800 -1.309 0.000 2.335 49 G HA2 0.384 4.344 3.960 -0.000 0.000 0.291 49 G HA3 0.384 4.344 3.960 -0.000 0.000 0.291 49 G C -1.791 172.995 174.900 -0.190 0.000 1.261 49 G CA -0.411 44.111 45.100 -0.963 0.000 0.871 49 G HN 0.280 nan 8.290 nan 0.000 0.491 50 E N -1.550 118.851 120.200 0.335 0.000 2.454 50 E HA 0.815 5.165 4.350 -0.000 0.000 0.279 50 E C -0.808 176.095 176.600 0.505 0.000 1.029 50 E CA -0.959 55.689 56.400 0.415 0.000 0.831 50 E CB 2.414 32.465 29.700 0.586 0.000 1.405 50 E HN 0.958 nan 8.360 nan 0.000 0.463 51 I N -1.105 119.723 120.570 0.431 0.000 3.537 51 I HA 0.527 4.697 4.170 -0.000 0.000 0.312 51 I C -2.938 172.992 176.117 -0.311 0.000 1.251 51 I CA -2.047 59.347 61.300 0.157 0.000 1.078 51 I CB 2.691 40.790 38.000 0.165 0.000 1.268 51 I HN 0.513 nan 8.210 nan 0.000 0.436 52 P HA 0.494 nan 4.420 nan 0.000 0.338 52 P C -0.916 176.190 177.300 -0.325 0.000 1.528 52 P CA 0.534 63.369 63.100 -0.441 0.000 1.327 52 P CB 2.697 33.791 31.700 -1.011 0.000 1.965 53 G N 2.438 111.141 108.800 -0.163 0.000 5.259 53 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.288 53 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.288 53 G C 1.315 176.153 174.900 -0.103 0.000 1.534 53 G CA 0.283 45.317 45.100 -0.110 0.000 1.031 53 G HN 0.474 nan 8.290 nan 0.000 0.724 54 R N 1.417 121.828 120.500 -0.150 0.000 2.103 54 R HA 0.257 4.597 4.340 -0.000 0.000 0.242 54 R C 2.381 178.628 176.300 -0.087 0.000 1.142 54 R CA 2.683 58.714 56.100 -0.115 0.000 0.960 54 R CB -0.858 29.351 30.300 -0.151 0.000 0.858 54 R HN 2.197 nan 8.270 nan 0.000 0.439 55 G N -0.314 108.412 108.800 -0.123 0.000 2.132 55 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.234 55 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.234 55 G C -0.358 174.523 174.900 -0.032 0.000 0.989 55 G CA 0.021 45.087 45.100 -0.056 0.000 0.676 55 G HN 0.238 nan 8.290 nan 0.000 0.522 56 R N 0.757 121.196 120.500 -0.103 0.000 2.543 56 R HA 0.494 4.833 4.340 -0.000 0.000 0.277 56 R C 0.536 176.900 176.300 0.106 0.000 1.074 56 R CA 0.845 56.952 56.100 0.011 0.000 1.076 56 R CB 0.630 30.954 30.300 0.040 0.000 0.993 56 R HN 0.531 nan 8.270 nan 0.000 0.459 57 T N -0.808 113.876 114.554 0.217 0.000 2.906 57 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 57 T C -0.488 174.282 174.700 0.116 0.000 1.061 57 T CA -1.022 61.162 62.100 0.140 0.000 1.000 57 T CB 1.770 70.622 68.868 -0.027 0.000 1.103 57 T HN 0.654 nan 8.240 nan 0.000 0.486 58 N N 1.263 119.935 118.700 -0.047 0.000 2.549 58 N HA 0.422 5.162 4.740 -0.000 0.000 0.290 58 N C -1.802 173.649 175.510 -0.097 0.000 1.122 58 N CA -0.609 52.468 53.050 0.045 0.000 0.885 58 N CB 1.469 40.061 38.487 0.175 0.000 1.455 58 N HN 0.555 nan 8.380 nan 0.000 0.521 59 Y N 0.181 120.537 120.300 0.093 0.000 2.496 59 Y HA 0.372 4.921 4.550 -0.000 0.000 0.331 59 Y C 0.622 176.577 175.900 0.092 0.000 1.140 59 Y CA -1.069 57.014 58.100 -0.028 0.000 1.166 59 Y CB 0.661 39.023 38.460 -0.162 0.000 1.249 59 Y HN 0.405 nan 8.280 nan 0.000 0.479 60 N N 1.469 120.313 118.700 0.240 0.000 2.513 60 N HA -0.045 4.695 4.740 -0.000 0.000 0.268 60 N C 0.932 176.620 175.510 0.295 0.000 1.180 60 N CA 0.221 53.492 53.050 0.368 0.000 0.948 60 N CB 1.202 39.978 38.487 0.482 0.000 1.083 60 N HN 0.851 nan 8.380 nan 0.000 0.455 61 E N 3.536 123.868 120.200 0.221 0.000 2.065 61 E HA -0.287 4.063 4.350 -0.000 0.000 0.201 61 E C 1.498 178.129 176.600 0.051 0.000 1.016 61 E CA 2.324 58.795 56.400 0.119 0.000 0.818 61 E CB -0.089 29.666 29.700 0.090 0.000 0.749 61 E HN 0.805 nan 8.360 nan 0.000 0.453 62 K N -0.973 119.433 120.400 0.011 0.000 2.280 62 K HA -0.143 4.176 4.320 -0.000 0.000 0.202 62 K C 1.462 177.861 176.600 -0.334 0.000 1.047 62 K CA 1.515 57.691 56.287 -0.186 0.000 0.942 62 K CB -0.363 31.959 32.500 -0.296 0.000 0.739 62 K HN 0.185 nan 8.250 nan 0.000 0.457 63 F N 1.664 121.612 119.950 -0.003 0.000 2.727 63 F HA 0.234 4.761 4.527 -0.000 0.000 0.302 63 F C 0.279 175.993 175.800 -0.143 0.000 1.097 63 F CA -0.475 57.495 58.000 -0.051 0.000 1.330 63 F CB 0.322 39.304 39.000 -0.029 0.000 1.084 63 F HN -0.248 nan 8.300 nan 0.000 0.578 64 K N 0.745 121.139 120.400 -0.010 0.000 2.447 64 K HA 0.254 4.574 4.320 -0.000 0.000 0.281 64 K C 1.164 177.656 176.600 -0.180 0.000 1.031 64 K CA 0.947 57.136 56.287 -0.163 0.000 1.019 64 K CB 0.280 32.723 32.500 -0.094 0.000 0.918 64 K HN 0.381 nan 8.250 nan 0.000 0.476 65 G N 2.879 111.516 108.800 -0.272 0.000 2.383 65 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.229 65 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.229 65 G C 1.110 175.912 174.900 -0.163 0.000 1.089 65 G CA 0.534 45.516 45.100 -0.198 0.000 0.640 65 G HN 0.564 nan 8.290 nan 0.000 0.510 66 K N 1.672 121.999 120.400 -0.122 0.000 1.991 66 K HA 0.553 4.873 4.320 -0.000 0.000 0.207 66 K C 1.601 178.142 176.600 -0.097 0.000 1.045 66 K CA 2.011 58.261 56.287 -0.061 0.000 0.937 66 K CB -0.655 31.864 32.500 0.032 0.000 0.720 66 K HN 1.165 nan 8.250 nan 0.000 0.438 67 A N -0.562 122.176 122.820 -0.137 0.000 2.282 67 A HA 0.639 4.959 4.320 -0.000 0.000 0.319 67 A C -0.914 176.407 177.584 -0.438 0.000 1.121 67 A CA -0.303 51.592 52.037 -0.237 0.000 0.836 67 A CB 1.121 20.003 19.000 -0.197 0.000 1.146 67 A HN 0.276 nan 8.150 nan 0.000 0.494 68 T N 1.148 115.491 114.554 -0.351 0.000 3.395 68 T HA 0.452 4.802 4.350 -0.000 0.000 0.330 68 T C -0.939 173.773 174.700 0.021 0.000 1.076 68 T CA -0.154 61.787 62.100 -0.265 0.000 1.070 68 T CB 0.291 69.054 68.868 -0.176 0.000 1.119 68 T HN 0.429 nan 8.240 nan 0.000 0.462 69 F N 1.260 121.313 119.950 0.171 0.000 2.440 69 F HA 0.853 5.380 4.527 -0.000 0.000 0.328 69 F C 1.037 176.912 175.800 0.126 0.000 1.070 69 F CA -0.938 57.105 58.000 0.071 0.000 1.011 69 F CB 2.149 41.188 39.000 0.065 0.000 1.226 69 F HN 0.527 nan 8.300 nan 0.000 0.491 70 T N 0.208 114.999 114.554 0.394 0.000 2.686 70 T HA 0.671 5.021 4.350 -0.000 0.000 0.308 70 T C -2.020 172.911 174.700 0.386 0.000 1.667 70 T CA -0.339 61.933 62.100 0.287 0.000 0.987 70 T CB 1.412 70.384 68.868 0.173 0.000 1.652 70 T HN 1.120 nan 8.240 nan 0.000 0.496 71 A N 1.387 124.403 122.820 0.326 0.000 2.601 71 A HA 0.793 5.112 4.320 -0.000 0.000 0.291 71 A C -1.699 176.087 177.584 0.337 0.000 1.075 71 A CA -0.471 51.831 52.037 0.441 0.000 0.671 71 A CB 1.488 20.703 19.000 0.359 0.000 1.277 71 A HN 1.036 nan 8.150 nan 0.000 0.417 72 E N -0.098 120.337 120.200 0.392 0.000 2.325 72 E HA 0.407 4.757 4.350 -0.000 0.000 0.248 72 E C 0.450 177.185 176.600 0.225 0.000 0.912 72 E CA -0.157 56.389 56.400 0.243 0.000 0.782 72 E CB 0.917 30.729 29.700 0.186 0.000 1.264 72 E HN 0.729 nan 8.360 nan 0.000 0.417 73 T N 0.933 115.626 114.554 0.232 0.000 2.721 73 T HA -0.318 4.032 4.350 -0.000 0.000 0.268 73 T C 1.758 176.498 174.700 0.066 0.000 1.038 73 T CA 1.926 64.163 62.100 0.229 0.000 1.145 73 T CB -0.758 68.204 68.868 0.155 0.000 0.858 73 T HN 0.433 nan 8.240 nan 0.000 0.459 74 S N 2.345 118.073 115.700 0.047 0.000 2.407 74 S HA -0.151 4.318 4.470 -0.000 0.000 0.235 74 S C 2.079 176.654 174.600 -0.043 0.000 1.036 74 S CA 1.418 59.620 58.200 0.004 0.000 1.013 74 S CB -0.682 62.529 63.200 0.018 0.000 0.820 74 S HN 0.907 nan 8.310 nan 0.000 0.476 75 S N -0.311 115.346 115.700 -0.071 0.000 2.780 75 S HA 0.316 4.786 4.470 -0.000 0.000 0.248 75 S C 0.066 174.457 174.600 -0.349 0.000 1.036 75 S CA -0.309 57.806 58.200 -0.141 0.000 1.061 75 S CB -0.328 62.841 63.200 -0.052 0.000 1.037 75 S HN 0.283 nan 8.310 nan 0.000 0.584 76 N N 1.231 119.561 118.700 -0.617 0.000 2.727 76 N HA -0.123 4.616 4.740 -0.000 0.000 0.249 76 N C -1.097 173.635 175.510 -1.297 0.000 1.048 76 N CA 1.438 53.486 53.050 -1.671 0.000 0.714 76 N CB -1.832 35.987 38.487 -1.113 0.000 0.959 76 N HN 0.563 nan 8.380 nan 0.000 0.544 77 T N -0.427 113.775 114.554 -0.586 0.000 2.812 77 T HA 0.771 5.121 4.350 -0.000 0.000 0.282 77 T C 0.035 174.708 174.700 -0.046 0.000 0.990 77 T CA -0.265 61.642 62.100 -0.321 0.000 0.960 77 T CB 1.841 70.493 68.868 -0.360 0.000 0.948 77 T HN 0.327 nan 8.240 nan 0.000 0.438 78 A N 3.184 125.983 122.820 -0.035 0.000 2.317 78 A HA 0.828 5.148 4.320 -0.000 0.000 0.327 78 A C -1.412 176.228 177.584 0.093 0.000 1.178 78 A CA -0.597 51.560 52.037 0.200 0.000 0.817 78 A CB 0.512 19.650 19.000 0.229 0.000 1.189 78 A HN 0.779 nan 8.150 nan 0.000 0.489 79 Y N 0.274 120.800 120.300 0.378 0.000 2.549 79 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 79 Y C 0.088 175.970 175.900 -0.030 0.000 1.053 79 Y CA -0.927 57.319 58.100 0.242 0.000 1.105 79 Y CB 2.186 40.720 38.460 0.123 0.000 1.258 79 Y HN 0.701 nan 8.280 nan 0.000 0.478 80 M N 2.739 122.206 119.600 -0.220 0.000 2.267 80 M HA 0.364 4.844 4.480 -0.000 0.000 0.289 80 M C -1.729 174.434 176.300 -0.227 0.000 1.043 80 M CA -0.391 54.607 55.300 -0.502 0.000 0.928 80 M CB 1.936 33.634 32.600 -1.503 0.000 1.613 80 M HN 0.791 nan 8.290 nan 0.000 0.450 81 Q N 4.777 124.498 119.800 -0.132 0.000 2.348 81 Q HA 0.727 5.067 4.340 -0.000 0.000 0.271 81 Q C -2.201 173.716 176.000 -0.138 0.000 1.067 81 Q CA -0.778 54.959 55.803 -0.111 0.000 0.839 81 Q CB 2.217 30.917 28.738 -0.063 0.000 1.354 81 Q HN 0.814 nan 8.270 nan 0.000 0.447 82 L N 1.651 122.888 121.223 0.023 0.000 2.643 82 L HA 0.427 4.767 4.340 -0.000 0.000 0.256 82 L C -0.990 175.911 176.870 0.051 0.000 0.931 82 L CA -0.341 54.526 54.840 0.046 0.000 0.895 82 L CB 2.188 44.280 42.059 0.055 0.000 1.430 82 L HN 0.800 nan 8.230 nan 0.000 0.419 83 T N -0.350 114.243 114.554 0.066 0.000 2.887 83 T HA 0.317 4.667 4.350 -0.000 0.000 0.292 83 T C 0.965 175.713 174.700 0.079 0.000 1.087 83 T CA -0.333 61.804 62.100 0.061 0.000 1.009 83 T CB 2.087 70.982 68.868 0.046 0.000 1.203 83 T HN 0.574 nan 8.240 nan 0.000 0.518 84 S N 0.491 116.235 115.700 0.073 0.000 2.419 84 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 84 S C 1.801 176.452 174.600 0.085 0.000 1.016 84 S CA 1.286 59.536 58.200 0.084 0.000 0.974 84 S CB -0.220 63.028 63.200 0.079 0.000 0.786 84 S HN 0.664 nan 8.310 nan 0.000 0.492 85 E N 1.112 121.355 120.200 0.072 0.000 2.153 85 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 85 E C 0.834 177.494 176.600 0.101 0.000 0.988 85 E CA 1.010 57.448 56.400 0.064 0.000 0.811 85 E CB -0.048 29.673 29.700 0.035 0.000 0.746 85 E HN 0.363 nan 8.360 nan 0.000 0.466 86 D N 0.156 120.635 120.400 0.132 0.000 2.338 86 D HA 0.013 4.653 4.640 -0.000 0.000 0.239 86 D C -0.359 176.067 176.300 0.211 0.000 1.095 86 D CA 0.382 54.514 54.000 0.221 0.000 0.888 86 D CB 0.189 41.106 40.800 0.195 0.000 0.899 86 D HN -0.095 nan 8.370 nan 0.000 0.525 87 S N 0.498 116.270 115.700 0.119 0.000 2.399 87 S HA 0.632 5.102 4.470 -0.000 0.000 0.301 87 S C 0.159 174.756 174.600 -0.005 0.000 1.093 87 S CA -0.462 57.785 58.200 0.079 0.000 1.077 87 S CB 1.256 64.507 63.200 0.085 0.000 0.980 87 S HN 0.339 nan 8.310 nan 0.000 0.494 88 A N 3.057 125.807 122.820 -0.117 0.000 2.457 88 A HA 0.642 4.962 4.320 -0.000 0.000 0.305 88 A C -1.610 175.750 177.584 -0.374 0.000 1.110 88 A CA -0.627 51.259 52.037 -0.252 0.000 0.616 88 A CB 0.532 19.338 19.000 -0.324 0.000 1.371 88 A HN 0.457 nan 8.150 nan 0.000 0.525 89 V N 1.418 121.131 119.914 -0.335 0.000 2.333 89 V HA 0.414 4.534 4.120 -0.000 0.000 0.274 89 V C -1.234 174.663 176.094 -0.328 0.000 1.028 89 V CA -0.007 62.119 62.300 -0.290 0.000 0.851 89 V CB 0.081 31.783 31.823 -0.200 0.000 1.000 89 V HN 0.603 nan 8.190 nan 0.000 0.456 90 Y N 4.674 124.942 120.300 -0.052 0.000 2.320 90 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 90 Y C -0.060 175.840 175.900 0.000 0.000 1.055 90 Y CA -0.272 57.872 58.100 0.074 0.000 1.143 90 Y CB 1.028 39.559 38.460 0.119 0.000 1.193 90 Y HN 0.518 nan 8.280 nan 0.000 0.477 91 Y N 1.144 121.634 120.300 0.317 0.000 2.631 91 Y HA 0.652 5.202 4.550 -0.000 0.000 0.328 91 Y C -0.088 175.824 175.900 0.021 0.000 1.118 91 Y CA -1.442 56.780 58.100 0.203 0.000 1.206 91 Y CB 1.573 40.244 38.460 0.351 0.000 1.337 91 Y HN 0.671 nan 8.280 nan 0.000 0.515 92 c N 0.203 118.783 118.600 -0.033 0.000 2.608 92 c HA 0.996 5.566 4.570 -0.000 0.000 0.325 92 c C -0.603 173.220 174.090 -0.444 0.000 1.147 92 c CA -0.912 55.102 56.329 -0.526 0.000 1.359 92 c CB 0.293 42.222 42.510 -0.968 0.000 1.912 92 c HN 1.024 nan 8.230 nan 0.000 0.466 93 A N 2.397 124.853 122.820 -0.607 0.000 2.413 93 A HA 0.973 5.293 4.320 -0.000 0.000 0.307 93 A C -0.363 176.979 177.584 -0.402 0.000 1.087 93 A CA -0.287 51.355 52.037 -0.659 0.000 0.750 93 A CB 1.940 20.109 19.000 -1.385 0.000 1.296 93 A HN 1.242 nan 8.150 nan 0.000 0.423 94 T N -1.061 113.343 114.554 -0.250 0.000 2.804 94 T HA 0.820 5.170 4.350 -0.000 0.000 0.290 94 T C 0.168 174.834 174.700 -0.057 0.000 1.099 94 T CA 0.293 62.334 62.100 -0.099 0.000 1.011 94 T CB 1.779 70.588 68.868 -0.097 0.000 1.291 94 T HN 1.713 nan 8.240 nan 0.000 0.523 95 G N 0.502 109.318 108.800 0.027 0.000 2.871 95 G HA2 0.644 4.604 3.960 -0.000 0.000 0.282 95 G HA3 0.644 4.604 3.960 -0.000 0.000 0.282 95 G C -1.377 173.615 174.900 0.155 0.000 1.212 95 G CA -0.569 44.509 45.100 -0.037 0.000 0.812 95 G HN 0.986 nan 8.290 nan 0.000 0.547 96 N N -2.700 116.099 118.700 0.165 0.000 3.387 96 N HA 0.261 5.001 4.740 -0.000 0.000 0.322 96 N C 0.389 176.053 175.510 0.256 0.000 1.588 96 N CA -0.244 53.017 53.050 0.351 0.000 0.778 96 N CB 1.088 39.702 38.487 0.211 0.000 1.883 96 N HN 0.215 nan 8.380 nan 0.000 0.628 97 T N 0.339 115.028 114.554 0.226 0.000 2.977 97 T HA -0.008 4.342 4.350 -0.000 0.000 0.271 97 T C 1.438 176.171 174.700 0.055 0.000 1.105 97 T CA 1.525 63.691 62.100 0.109 0.000 1.116 97 T CB -0.307 68.618 68.868 0.096 0.000 0.878 97 T HN 0.419 nan 8.240 nan 0.000 0.509 98 M N -0.426 119.201 119.600 0.044 0.000 2.304 98 M HA 0.286 4.766 4.480 -0.000 0.000 0.281 98 M C 0.097 176.387 176.300 -0.016 0.000 1.014 98 M CA -0.050 55.256 55.300 0.009 0.000 1.054 98 M CB 0.976 33.581 32.600 0.009 0.000 1.551 98 M HN -0.019 nan 8.290 nan 0.000 0.548 99 V N -3.385 116.514 119.914 -0.026 0.000 3.157 99 V HA 0.362 4.482 4.120 -0.000 0.000 0.312 99 V C 0.547 176.597 176.094 -0.074 0.000 1.502 99 V CA -1.348 60.913 62.300 -0.065 0.000 0.997 99 V CB 0.827 32.584 31.823 -0.109 0.000 1.053 99 V HN 0.278 nan 8.190 nan 0.000 0.482 100 M N 1.958 121.453 119.600 -0.174 0.000 2.023 100 M HA -0.148 4.332 4.480 -0.000 0.000 0.190 100 M C -1.439 174.798 176.300 -0.105 0.000 0.273 100 M CA 0.954 56.113 55.300 -0.235 0.000 0.355 100 M CB -1.220 31.277 32.600 -0.172 0.000 0.954 100 M HN 0.669 nan 8.290 nan 0.000 0.950 101 P HA 0.047 nan 4.420 nan 0.000 0.252 101 P C -0.544 176.615 177.300 -0.235 0.000 1.211 101 P CA 0.822 63.715 63.100 -0.344 0.000 0.824 101 P CB 0.455 31.731 31.700 -0.706 0.000 1.077 102 Y N -0.270 120.055 120.300 0.041 0.000 2.335 102 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 102 Y C -0.334 175.563 175.900 -0.005 0.000 0.977 102 Y CA -1.224 56.894 58.100 0.031 0.000 1.114 102 Y CB 0.580 38.964 38.460 -0.128 0.000 1.182 102 Y HN -0.140 nan 8.280 nan 0.000 0.463 103 W N 1.115 122.464 121.300 0.083 0.000 2.785 103 W HA 0.696 5.355 4.660 -0.000 0.000 0.333 103 W C 0.443 177.003 176.519 0.068 0.000 1.062 103 W CA -1.274 56.096 57.345 0.042 0.000 1.233 103 W CB 1.775 31.224 29.460 -0.019 0.000 1.413 103 W HN 0.742 nan 8.180 nan 0.000 0.489 104 G N 1.500 110.461 108.800 0.268 0.000 2.611 104 G HA2 0.186 4.146 3.960 -0.000 0.000 0.273 104 G HA3 0.186 4.146 3.960 -0.000 0.000 0.273 104 G C 0.733 175.765 174.900 0.220 0.000 1.305 104 G CA -0.248 44.946 45.100 0.156 0.000 1.010 104 G HN 0.506 nan 8.290 nan 0.000 0.509 105 Q N -0.313 119.511 119.800 0.040 0.000 2.432 105 Q HA 0.203 4.542 4.340 -0.000 0.000 0.205 105 Q C 0.950 176.906 176.000 -0.073 0.000 0.945 105 Q CA 0.964 56.781 55.803 0.022 0.000 0.924 105 Q CB -0.696 27.995 28.738 -0.078 0.000 1.016 105 Q HN 1.821 nan 8.270 nan 0.000 0.503 106 G N 1.253 109.941 108.800 -0.187 0.000 2.750 106 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 106 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 106 G C -0.360 174.331 174.900 -0.349 0.000 1.395 106 G CA 0.008 44.782 45.100 -0.543 0.000 0.918 106 G HN 0.708 nan 8.290 nan 0.000 0.594 107 T N -0.920 113.479 114.554 -0.258 0.000 2.907 107 T HA 0.817 5.167 4.350 -0.000 0.000 0.292 107 T C 0.141 174.775 174.700 -0.110 0.000 1.043 107 T CA -0.100 61.911 62.100 -0.148 0.000 1.003 107 T CB 2.192 71.019 68.868 -0.069 0.000 1.084 107 T HN 0.977 nan 8.240 nan 0.000 0.483 108 T N 1.259 115.757 114.554 -0.092 0.000 2.928 108 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 108 T C -0.611 174.082 174.700 -0.011 0.000 1.008 108 T CA -0.639 61.417 62.100 -0.073 0.000 1.057 108 T CB 1.302 70.115 68.868 -0.092 0.000 1.018 108 T HN 0.624 nan 8.240 nan 0.000 0.493 109 V N 2.072 121.999 119.914 0.021 0.000 2.711 109 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 109 V C -0.605 175.524 176.094 0.060 0.000 1.097 109 V CA -0.687 61.661 62.300 0.081 0.000 0.906 109 V CB 2.502 34.469 31.823 0.241 0.000 1.015 109 V HN 1.052 nan 8.190 nan 0.000 0.427 110 T N 4.179 118.755 114.554 0.036 0.000 2.848 110 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 110 T C -0.544 174.199 174.700 0.071 0.000 0.995 110 T CA -0.461 61.667 62.100 0.047 0.000 0.970 110 T CB 1.788 70.658 68.868 0.004 0.000 0.976 110 T HN 0.344 nan 8.240 nan 0.000 0.441 111 V N 2.759 122.733 119.914 0.101 0.000 2.439 111 V HA 0.827 4.947 4.120 -0.000 0.000 0.282 111 V C 0.217 176.390 176.094 0.130 0.000 1.039 111 V CA -0.403 61.960 62.300 0.105 0.000 0.913 111 V CB 1.321 33.203 31.823 0.099 0.000 0.983 111 V HN 0.956 nan 8.190 nan 0.000 0.460 112 S N 2.724 118.509 115.700 0.141 0.000 2.604 112 S HA 0.218 4.688 4.470 -0.000 0.000 0.296 112 S C -0.190 174.505 174.600 0.157 0.000 1.097 112 S CA -0.524 57.782 58.200 0.175 0.000 0.883 112 S CB 1.738 65.123 63.200 0.307 0.000 1.081 112 S HN 0.639 nan 8.310 nan 0.000 0.448 113 S N 2.610 118.378 115.700 0.114 0.000 3.122 113 S HA 0.550 5.020 4.470 -0.000 0.000 0.249 113 S C 0.184 174.838 174.600 0.090 0.000 1.334 113 S CA 0.255 58.508 58.200 0.089 0.000 1.251 113 S CB -0.558 62.675 63.200 0.056 0.000 1.034 113 S HN 0.884 nan 8.310 nan 0.000 0.478 114 A N 0.667 123.579 122.820 0.153 0.000 2.423 114 A HA 0.818 5.138 4.320 -0.000 0.000 0.304 114 A C -0.053 177.686 177.584 0.258 0.000 1.104 114 A CA -0.620 51.492 52.037 0.126 0.000 0.757 114 A CB 1.329 20.323 19.000 -0.010 0.000 1.313 114 A HN 0.287 nan 8.150 nan 0.000 0.423 115 S N 0.063 115.872 115.700 0.181 0.000 2.578 115 S HA 0.552 5.022 4.470 -0.000 0.000 0.283 115 S C 0.441 175.266 174.600 0.374 0.000 1.195 115 S CA -0.120 58.221 58.200 0.235 0.000 1.050 115 S CB 1.291 64.568 63.200 0.127 0.000 1.012 115 S HN 0.982 nan 8.310 nan 0.000 0.511 116 T N 2.609 117.358 114.554 0.326 0.000 2.928 116 T HA 0.208 4.558 4.350 -0.000 0.000 0.305 116 T C -0.500 174.354 174.700 0.257 0.000 1.035 116 T CA 0.212 62.510 62.100 0.331 0.000 1.145 116 T CB -0.078 68.925 68.868 0.224 0.000 0.963 116 T HN 0.467 nan 8.240 nan 0.000 0.545 117 K N 2.753 123.308 120.400 0.258 0.000 2.378 117 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 117 K C 0.140 176.737 176.600 -0.004 0.000 0.931 117 K CA -0.924 55.443 56.287 0.133 0.000 0.794 117 K CB 1.829 34.414 32.500 0.142 0.000 1.181 117 K HN 0.834 nan 8.250 nan 0.000 0.425 118 G N 3.514 112.305 108.800 -0.015 0.000 2.390 118 G HA2 0.323 4.283 3.960 -0.000 0.000 0.270 118 G HA3 0.323 4.283 3.960 -0.000 0.000 0.270 118 G C -2.478 172.381 174.900 -0.069 0.000 1.211 118 G CA -0.942 44.104 45.100 -0.091 0.000 0.842 118 G HN 0.276 nan 8.290 nan 0.000 0.519 119 P HA 0.225 nan 4.420 nan 0.000 0.271 119 P C -0.146 177.117 177.300 -0.063 0.000 1.233 119 P CA -0.227 62.862 63.100 -0.018 0.000 0.789 119 P CB 1.008 32.651 31.700 -0.095 0.000 0.951 120 S N -0.094 115.564 115.700 -0.071 0.000 2.500 120 S HA 0.520 4.989 4.470 -0.000 0.000 0.301 120 S C -1.088 173.239 174.600 -0.455 0.000 1.092 120 S CA -0.592 57.437 58.200 -0.286 0.000 1.030 120 S CB 0.541 63.688 63.200 -0.088 0.000 1.031 120 S HN 0.094 nan 8.310 nan 0.000 0.483 121 V N 5.340 124.853 119.914 -0.668 0.000 2.349 121 V HA 0.506 4.626 4.120 -0.000 0.000 0.284 121 V C -1.359 174.360 176.094 -0.626 0.000 1.014 121 V CA -0.563 61.454 62.300 -0.472 0.000 0.826 121 V CB 0.453 32.114 31.823 -0.270 0.000 1.009 121 V HN 0.774 nan 8.190 nan 0.000 0.431 122 F N 5.537 125.510 119.950 0.039 0.000 2.375 122 F HA 0.549 5.076 4.527 -0.000 0.000 0.361 122 F C -2.105 173.732 175.800 0.061 0.000 1.117 122 F CA -2.931 55.096 58.000 0.044 0.000 1.037 122 F CB 1.312 40.338 39.000 0.043 0.000 1.192 122 F HN 0.295 nan 8.300 nan 0.000 0.452 123 P HA 0.054 nan 4.420 nan 0.000 0.266 123 P C -0.576 176.834 177.300 0.182 0.000 1.193 123 P CA 0.159 63.363 63.100 0.173 0.000 0.770 123 P CB 0.608 32.396 31.700 0.148 0.000 0.836 124 L N 2.182 123.518 121.223 0.188 0.000 2.313 124 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 124 L C 0.504 177.452 176.870 0.131 0.000 1.028 124 L CA -0.897 54.034 54.840 0.151 0.000 0.871 124 L CB 0.756 42.909 42.059 0.157 0.000 1.242 124 L HN 0.373 nan 8.230 nan 0.000 0.434 125 A N 5.370 128.255 122.820 0.108 0.000 2.488 125 A HA 0.448 4.768 4.320 -0.000 0.000 0.249 125 A C -2.236 175.389 177.584 0.069 0.000 1.083 125 A CA -0.834 51.258 52.037 0.093 0.000 0.768 125 A CB -0.328 18.720 19.000 0.081 0.000 1.017 125 A HN 0.364 nan 8.150 nan 0.000 0.496 126 P HA 0.284 nan 4.420 nan 0.000 0.269 126 P C 0.116 177.441 177.300 0.042 0.000 1.215 126 P CA 0.361 63.486 63.100 0.042 0.000 0.780 126 P CB 0.965 32.698 31.700 0.055 0.000 0.898 127 S N -0.991 114.727 115.700 0.030 0.000 2.680 127 S HA 0.250 4.720 4.470 -0.000 0.000 0.276 127 S C 0.665 175.278 174.600 0.021 0.000 1.189 127 S CA -0.441 57.776 58.200 0.028 0.000 0.909 127 S CB 0.189 63.406 63.200 0.029 0.000 1.227 127 S HN 0.152 nan 8.310 nan 0.000 0.501 128 S N 0.865 116.577 115.700 0.019 0.000 2.414 128 S HA 0.088 4.558 4.470 -0.000 0.000 0.227 128 S C 1.199 175.807 174.600 0.013 0.000 1.022 128 S CA 0.482 58.691 58.200 0.015 0.000 0.958 128 S CB -0.303 62.905 63.200 0.014 0.000 0.797 128 S HN 0.558 nan 8.310 nan 0.000 0.493 129 K N 1.295 121.704 120.400 0.015 0.000 2.505 129 K HA 0.298 4.618 4.320 -0.000 0.000 0.192 129 K C 1.236 177.845 176.600 0.015 0.000 1.025 129 K CA 0.185 56.480 56.287 0.014 0.000 1.086 129 K CB 0.164 32.672 32.500 0.015 0.000 0.840 129 K HN 0.249 nan 8.250 nan 0.000 0.514 130 S N -0.165 115.544 115.700 0.015 0.000 2.632 130 S HA 0.094 4.564 4.470 -0.000 0.000 0.237 130 S C 0.108 174.711 174.600 0.005 0.000 1.037 130 S CA -0.251 57.957 58.200 0.013 0.000 1.009 130 S CB 0.541 63.750 63.200 0.016 0.000 0.974 130 S HN 0.089 nan 8.310 nan 0.000 0.544 131 T N 1.586 116.144 114.554 0.007 0.000 2.799 131 T HA 0.595 4.945 4.350 -0.000 0.000 0.286 131 T C -0.813 173.889 174.700 0.004 0.000 0.973 131 T CA -0.103 62.000 62.100 0.004 0.000 1.035 131 T CB 1.535 70.408 68.868 0.008 0.000 0.932 131 T HN 0.017 nan 8.240 nan 0.000 0.469 132 S N 1.787 117.487 115.700 0.000 0.000 2.614 132 S HA 0.707 5.177 4.470 -0.000 0.000 0.288 132 S C 0.597 175.196 174.600 -0.002 0.000 1.137 132 S CA 0.075 58.275 58.200 0.001 0.000 0.992 132 S CB 1.275 64.476 63.200 0.003 0.000 1.026 132 S HN 1.245 nan 8.310 nan 0.000 0.486 133 G N 2.989 111.789 108.800 0.000 0.000 2.578 133 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.275 133 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.275 133 G C 0.699 175.598 174.900 -0.001 0.000 1.271 133 G CA -0.014 45.086 45.100 -0.001 0.000 0.941 133 G HN 1.362 nan 8.290 nan 0.000 0.564 134 G N -0.439 108.360 108.800 -0.002 0.000 3.327 134 G HA2 0.472 4.432 3.960 -0.000 0.000 0.240 134 G HA3 0.472 4.432 3.960 -0.000 0.000 0.240 134 G C 0.392 175.290 174.900 -0.004 0.000 1.222 134 G CA 1.301 46.401 45.100 -0.001 0.000 0.871 134 G HN 0.952 nan 8.290 nan 0.000 0.525 135 T N 0.457 115.006 114.554 -0.010 0.000 2.824 135 T HA 0.683 5.033 4.350 -0.000 0.000 0.282 135 T C -0.290 174.396 174.700 -0.023 0.000 0.993 135 T CA -0.252 61.835 62.100 -0.022 0.000 0.967 135 T CB 2.054 70.905 68.868 -0.029 0.000 0.960 135 T HN 0.290 nan 8.240 nan 0.000 0.441 136 A N 1.990 124.789 122.820 -0.035 0.000 2.374 136 A HA 0.923 5.243 4.320 -0.000 0.000 0.317 136 A C -0.527 177.010 177.584 -0.077 0.000 1.094 136 A CA -0.963 51.052 52.037 -0.036 0.000 0.765 136 A CB 1.261 20.254 19.000 -0.012 0.000 1.268 136 A HN 1.046 nan 8.150 nan 0.000 0.438 137 A N 1.360 124.144 122.820 -0.060 0.000 2.303 137 A HA 0.705 5.025 4.320 -0.000 0.000 0.320 137 A C -0.231 177.308 177.584 -0.075 0.000 1.192 137 A CA -0.394 51.592 52.037 -0.085 0.000 0.821 137 A CB 0.125 19.104 19.000 -0.034 0.000 1.188 137 A HN 1.772 nan 8.150 nan 0.000 0.492 138 L N 1.171 122.307 121.223 -0.146 0.000 2.225 138 L HA 1.125 5.465 4.340 -0.000 0.000 0.257 138 L C 0.418 177.255 176.870 -0.056 0.000 1.101 138 L CA -0.322 54.468 54.840 -0.083 0.000 1.073 138 L CB 0.418 42.402 42.059 -0.125 0.000 1.627 138 L HN 1.556 nan 8.230 nan 0.000 0.518 139 G N -2.178 106.687 108.800 0.109 0.000 2.368 139 G HA2 0.393 4.353 3.960 -0.000 0.000 0.302 139 G HA3 0.393 4.353 3.960 -0.000 0.000 0.302 139 G C -1.832 173.388 174.900 0.533 0.000 1.329 139 G CA -0.239 45.095 45.100 0.389 0.000 0.935 139 G HN 0.861 nan 8.290 nan 0.000 0.590 140 c N -0.970 117.926 118.600 0.494 0.000 2.848 140 c HA 0.859 5.429 4.570 -0.000 0.000 0.317 140 c C -0.544 173.670 174.090 0.207 0.000 1.260 140 c CA -0.540 55.932 56.329 0.238 0.000 1.656 140 c CB 1.367 43.884 42.510 0.012 0.000 2.174 140 c HN 1.009 nan 8.230 nan 0.000 0.479 141 L N 2.512 123.834 121.223 0.166 0.000 2.388 141 L HA 0.611 4.951 4.340 -0.000 0.000 0.267 141 L C -0.802 176.165 176.870 0.162 0.000 0.995 141 L CA 0.080 55.033 54.840 0.188 0.000 0.864 141 L CB 1.000 43.195 42.059 0.226 0.000 1.216 141 L HN 0.501 nan 8.230 nan 0.000 0.430 142 V N 5.007 125.015 119.914 0.157 0.000 2.408 142 V HA 0.400 4.520 4.120 -0.000 0.000 0.267 142 V C 0.247 176.507 176.094 0.277 0.000 1.047 142 V CA -0.336 62.055 62.300 0.153 0.000 0.937 142 V CB 0.897 32.795 31.823 0.125 0.000 0.999 142 V HN 0.756 nan 8.190 nan 0.000 0.472 143 K N 3.242 123.792 120.400 0.251 0.000 2.318 143 K HA 0.395 4.715 4.320 -0.000 0.000 0.249 143 K C -0.614 176.127 176.600 0.235 0.000 0.942 143 K CA -0.639 55.804 56.287 0.261 0.000 0.808 143 K CB 1.332 34.014 32.500 0.303 0.000 1.189 143 K HN 0.711 nan 8.250 nan 0.000 0.428 144 D N 2.347 122.825 120.400 0.131 0.000 2.737 144 D HA -0.235 4.405 4.640 -0.000 0.000 0.238 144 D C -1.020 175.353 176.300 0.122 0.000 1.157 144 D CA 1.212 55.254 54.000 0.070 0.000 0.694 144 D CB -1.568 39.283 40.800 0.084 0.000 1.021 144 D HN 0.476 nan 8.370 nan 0.000 0.420 145 Y N -1.349 119.006 120.300 0.093 0.000 2.562 145 Y HA 0.792 5.342 4.550 -0.000 0.000 0.343 145 Y C -0.878 175.192 175.900 0.283 0.000 1.025 145 Y CA -1.853 56.267 58.100 0.034 0.000 1.082 145 Y CB 1.643 40.013 38.460 -0.151 0.000 1.264 145 Y HN -0.032 nan 8.280 nan 0.000 0.478 146 F N 3.934 124.051 119.950 0.278 0.000 2.654 146 F HA 0.711 5.238 4.527 -0.000 0.000 0.314 146 F C -3.208 172.850 175.800 0.431 0.000 1.116 146 F CA -2.074 56.137 58.000 0.351 0.000 1.017 146 F CB 2.388 41.476 39.000 0.147 0.000 1.285 146 F HN 0.469 nan 8.300 nan 0.000 0.448 147 P HA 0.290 nan 4.420 nan 0.000 0.301 147 P C -1.009 176.361 177.300 0.116 0.000 1.309 147 P CA -0.285 62.492 63.100 -0.538 0.000 0.782 147 P CB 1.411 32.566 31.700 -0.909 0.000 1.282 148 E N 0.214 120.407 120.200 -0.012 0.000 2.410 148 E HA 0.167 4.517 4.350 -0.000 0.000 0.255 148 E C -1.776 174.779 176.600 -0.075 0.000 1.194 148 E CA -1.038 55.357 56.400 -0.008 0.000 0.955 148 E CB -0.193 29.366 29.700 -0.236 0.000 0.988 148 E HN 0.452 nan 8.360 nan 0.000 0.461 149 P HA 0.363 nan 4.420 nan 0.000 0.295 149 P C -1.190 176.038 177.300 -0.120 0.000 1.303 149 P CA -0.544 62.517 63.100 -0.065 0.000 0.907 149 P CB 1.558 33.203 31.700 -0.091 0.000 1.322 150 V N -0.077 119.759 119.914 -0.130 0.000 2.876 150 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 150 V C -0.130 175.890 176.094 -0.124 0.000 1.085 150 V CA -0.431 61.749 62.300 -0.200 0.000 0.945 150 V CB 2.215 33.785 31.823 -0.420 0.000 1.017 150 V HN 0.821 nan 8.190 nan 0.000 0.428 151 T N 1.194 115.681 114.554 -0.112 0.000 2.786 151 T HA 0.773 5.123 4.350 -0.000 0.000 0.283 151 T C -0.908 173.736 174.700 -0.093 0.000 0.992 151 T CA -0.644 61.410 62.100 -0.078 0.000 0.954 151 T CB 1.323 70.154 68.868 -0.061 0.000 0.934 151 T HN 0.312 nan 8.240 nan 0.000 0.440 152 V N 3.908 123.775 119.914 -0.079 0.000 2.448 152 V HA 0.766 4.885 4.120 -0.000 0.000 0.295 152 V C 0.094 176.120 176.094 -0.113 0.000 1.025 152 V CA -0.576 61.646 62.300 -0.130 0.000 0.859 152 V CB 1.615 33.368 31.823 -0.117 0.000 0.988 152 V HN 1.240 nan 8.190 nan 0.000 0.431 153 S N 2.917 118.500 115.700 -0.195 0.000 2.667 153 S HA 0.805 5.275 4.470 -0.000 0.000 0.292 153 S C -1.758 172.690 174.600 -0.253 0.000 1.126 153 S CA -0.898 57.243 58.200 -0.098 0.000 0.881 153 S CB 1.809 64.996 63.200 -0.021 0.000 1.132 153 S HN 0.493 nan 8.310 nan 0.000 0.492 154 W N 1.206 122.511 121.300 0.008 0.000 2.538 154 W HA 0.563 5.223 4.660 -0.000 0.000 0.322 154 W C 0.025 176.568 176.519 0.040 0.000 1.028 154 W CA -0.400 56.960 57.345 0.024 0.000 1.228 154 W CB 0.647 30.113 29.460 0.011 0.000 1.356 154 W HN 0.840 nan 8.180 nan 0.000 0.452 155 N N 1.607 120.443 118.700 0.227 0.000 2.741 155 N HA -0.280 4.460 4.740 -0.000 0.000 0.250 155 N C 0.733 176.298 175.510 0.092 0.000 1.115 155 N CA 1.651 54.794 53.050 0.156 0.000 0.724 155 N CB -1.625 36.974 38.487 0.188 0.000 1.090 155 N HN 0.601 nan 8.380 nan 0.000 0.558 156 S N -2.492 113.245 115.700 0.062 0.000 3.270 156 S HA -0.240 4.230 4.470 -0.000 0.000 0.293 156 S C 1.182 175.811 174.600 0.047 0.000 1.278 156 S CA 2.525 60.746 58.200 0.034 0.000 1.038 156 S CB -1.302 61.909 63.200 0.019 0.000 1.218 156 S HN 1.855 nan 8.310 nan 0.000 0.659 157 G N -0.922 107.925 108.800 0.077 0.000 2.551 157 G HA2 0.153 4.113 3.960 -0.000 0.000 0.186 157 G HA3 0.153 4.113 3.960 -0.000 0.000 0.186 157 G C 0.774 175.719 174.900 0.075 0.000 1.002 157 G CA 0.824 45.965 45.100 0.070 0.000 0.723 157 G HN 1.671 nan 8.290 nan 0.000 0.481 158 A N -0.358 122.513 122.820 0.087 0.000 2.276 158 A HA 0.581 4.901 4.320 -0.000 0.000 0.205 158 A C 0.592 178.238 177.584 0.102 0.000 1.234 158 A CA 1.545 53.632 52.037 0.083 0.000 0.797 158 A CB -0.156 18.895 19.000 0.084 0.000 0.769 158 A HN 1.446 nan 8.150 nan 0.000 0.491 159 L N -2.076 119.214 121.223 0.110 0.000 2.549 159 L HA 0.530 4.870 4.340 -0.000 0.000 0.259 159 L C 0.354 177.265 176.870 0.068 0.000 0.934 159 L CA 0.767 55.659 54.840 0.086 0.000 0.865 159 L CB 1.695 43.823 42.059 0.116 0.000 1.352 159 L HN 0.267 nan 8.230 nan 0.000 0.410 160 T N -1.765 112.796 114.554 0.011 0.000 3.525 160 T HA 0.238 4.588 4.350 -0.000 0.000 0.286 160 T C 0.516 175.185 174.700 -0.052 0.000 0.944 160 T CA 0.442 62.544 62.100 0.004 0.000 1.063 160 T CB -0.180 68.696 68.868 0.014 0.000 1.179 160 T HN 0.438 nan 8.240 nan 0.000 0.493 161 S N 1.088 116.749 115.700 -0.066 0.000 2.562 161 S HA 0.490 4.960 4.470 -0.000 0.000 0.281 161 S C 1.475 175.971 174.600 -0.174 0.000 1.333 161 S CA 0.663 58.804 58.200 -0.098 0.000 1.052 161 S CB 0.395 63.551 63.200 -0.072 0.000 0.884 161 S HN 1.387 nan 8.310 nan 0.000 0.506 162 G N 1.618 110.281 108.800 -0.227 0.000 2.159 162 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 162 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 162 G C 0.033 174.645 174.900 -0.481 0.000 0.977 162 G CA 0.014 44.901 45.100 -0.355 0.000 0.652 162 G HN 0.720 nan 8.290 nan 0.000 0.531 163 V N 1.620 121.319 119.914 -0.358 0.000 2.353 163 V HA 0.375 4.495 4.120 -0.000 0.000 0.264 163 V C 0.342 176.328 176.094 -0.180 0.000 1.049 163 V CA -0.425 61.707 62.300 -0.281 0.000 0.896 163 V CB 0.528 32.286 31.823 -0.108 0.000 1.025 163 V HN 0.420 nan 8.190 nan 0.000 0.475 164 H N 2.461 121.453 119.070 -0.130 0.000 2.597 164 H HA 0.405 4.961 4.556 -0.000 0.000 0.303 164 H C -0.045 175.158 175.328 -0.209 0.000 1.057 164 H CA -0.525 55.372 56.048 -0.252 0.000 1.261 164 H CB 1.066 30.578 29.762 -0.418 0.000 1.397 164 H HN 0.558 nan 8.280 nan 0.000 0.461 165 T N 4.894 119.437 114.554 -0.020 0.000 2.756 165 T HA 0.186 4.536 4.350 -0.000 0.000 0.290 165 T C -0.049 174.639 174.700 -0.020 0.000 0.985 165 T CA -0.648 61.502 62.100 0.082 0.000 0.955 165 T CB 0.148 69.085 68.868 0.116 0.000 0.930 165 T HN 0.241 nan 8.240 nan 0.000 0.451 166 F N 3.607 123.632 119.950 0.124 0.000 2.418 166 F HA 0.339 4.865 4.527 -0.000 0.000 0.341 166 F C -1.644 174.207 175.800 0.084 0.000 1.120 166 F CA -2.130 55.923 58.000 0.089 0.000 1.232 166 F CB 0.024 39.076 39.000 0.087 0.000 1.175 166 F HN 0.332 nan 8.300 nan 0.000 0.569 167 P HA 0.135 nan 4.420 nan 0.000 0.268 167 P C -0.600 176.817 177.300 0.195 0.000 1.205 167 P CA -0.112 63.088 63.100 0.168 0.000 0.771 167 P CB 0.549 32.325 31.700 0.127 0.000 0.858 168 A N 2.857 125.773 122.820 0.161 0.000 2.454 168 A HA 0.376 4.696 4.320 -0.000 0.000 0.256 168 A C 0.260 177.966 177.584 0.203 0.000 1.132 168 A CA 0.507 52.657 52.037 0.188 0.000 0.810 168 A CB -0.303 18.753 19.000 0.094 0.000 1.083 168 A HN 0.532 nan 8.150 nan 0.000 0.516 169 V N -2.550 117.527 119.914 0.272 0.000 3.120 169 V HA 0.665 4.785 4.120 -0.000 0.000 0.303 169 V C -1.080 175.144 176.094 0.217 0.000 1.238 169 V CA -0.996 61.434 62.300 0.217 0.000 1.008 169 V CB 1.661 33.549 31.823 0.108 0.000 1.064 169 V HN 1.012 nan 8.190 nan 0.000 0.434 170 L N 3.517 124.794 121.223 0.090 0.000 2.261 170 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 170 L C 0.445 177.240 176.870 -0.124 0.000 1.059 170 L CA 0.441 55.199 54.840 -0.137 0.000 0.816 170 L CB 0.768 42.761 42.059 -0.110 0.000 1.191 170 L HN 0.878 nan 8.230 nan 0.000 0.431 171 Q N 1.933 121.630 119.800 -0.171 0.000 2.340 171 Q HA 0.141 4.481 4.340 -0.000 0.000 0.249 171 Q C 1.229 177.151 176.000 -0.131 0.000 0.957 171 Q CA 0.364 56.097 55.803 -0.118 0.000 0.882 171 Q CB 0.908 29.582 28.738 -0.106 0.000 1.235 171 Q HN 0.815 nan 8.270 nan 0.000 0.439 172 S N -0.134 115.512 115.700 -0.091 0.000 2.493 172 S HA -0.162 4.308 4.470 -0.000 0.000 0.243 172 S C 1.562 176.102 174.600 -0.100 0.000 0.991 172 S CA 1.170 59.319 58.200 -0.085 0.000 0.957 172 S CB -0.253 62.911 63.200 -0.060 0.000 0.756 172 S HN 0.665 nan 8.310 nan 0.000 0.521 173 S N 0.195 115.827 115.700 -0.113 0.000 2.603 173 S HA 0.445 4.915 4.470 -0.000 0.000 0.220 173 S C 1.608 176.104 174.600 -0.174 0.000 0.967 173 S CA 0.329 58.458 58.200 -0.119 0.000 0.920 173 S CB -0.612 62.530 63.200 -0.097 0.000 0.773 173 S HN 1.346 nan 8.310 nan 0.000 0.529 174 G N 0.596 109.266 108.800 -0.217 0.000 2.179 174 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 174 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 174 G C -0.066 174.585 174.900 -0.415 0.000 0.977 174 G CA 0.484 45.400 45.100 -0.307 0.000 0.641 174 G HN 0.552 nan 8.290 nan 0.000 0.533 175 L N -0.934 120.088 121.223 -0.335 0.000 2.332 175 L HA 0.742 5.081 4.340 -0.000 0.000 0.269 175 L C 0.452 177.061 176.870 -0.435 0.000 1.016 175 L CA -1.605 53.052 54.840 -0.305 0.000 0.809 175 L CB 0.868 42.838 42.059 -0.147 0.000 1.280 175 L HN 0.006 nan 8.230 nan 0.000 0.447 176 Y N -0.228 119.892 120.300 -0.300 0.000 2.354 176 Y HA 0.463 5.012 4.550 -0.000 0.000 0.322 176 Y C 0.440 176.037 175.900 -0.505 0.000 1.253 176 Y CA -0.089 57.724 58.100 -0.478 0.000 1.272 176 Y CB 1.872 39.873 38.460 -0.766 0.000 1.255 176 Y HN 0.414 nan 8.280 nan 0.000 0.500 177 S N 2.590 118.270 115.700 -0.033 0.000 2.546 177 S HA 0.789 5.259 4.470 -0.000 0.000 0.274 177 S C -1.842 172.879 174.600 0.202 0.000 1.121 177 S CA -0.712 57.540 58.200 0.087 0.000 0.887 177 S CB 0.871 64.109 63.200 0.062 0.000 1.094 177 S HN 0.653 nan 8.310 nan 0.000 0.474 178 L N 2.256 123.640 121.223 0.269 0.000 2.545 178 L HA 0.686 5.026 4.340 -0.000 0.000 0.258 178 L C -1.522 175.491 176.870 0.237 0.000 0.942 178 L CA -0.270 54.732 54.840 0.269 0.000 0.855 178 L CB 2.088 44.355 42.059 0.346 0.000 1.374 178 L HN 0.685 nan 8.230 nan 0.000 0.411 179 S N 1.791 117.638 115.700 0.245 0.000 2.482 179 S HA 0.540 5.010 4.470 -0.000 0.000 0.303 179 S C -0.796 174.065 174.600 0.435 0.000 1.091 179 S CA -0.480 57.878 58.200 0.264 0.000 1.057 179 S CB 1.771 65.056 63.200 0.142 0.000 1.031 179 S HN 0.547 nan 8.310 nan 0.000 0.485 180 S N 2.674 118.611 115.700 0.395 0.000 2.669 180 S HA 0.578 5.048 4.470 -0.000 0.000 0.315 180 S C -0.339 174.580 174.600 0.532 0.000 1.106 180 S CA -0.655 57.820 58.200 0.457 0.000 1.107 180 S CB -0.163 63.271 63.200 0.390 0.000 0.990 180 S HN 0.673 nan 8.310 nan 0.000 0.471 181 V N 2.923 123.064 119.914 0.378 0.000 2.850 181 V HA 0.992 5.112 4.120 -0.000 0.000 0.315 181 V C -0.349 175.656 176.094 -0.150 0.000 1.064 181 V CA -0.647 61.749 62.300 0.159 0.000 0.979 181 V CB 1.594 33.547 31.823 0.215 0.000 1.039 181 V HN 0.677 nan 8.190 nan 0.000 0.452 182 V N 2.736 122.405 119.914 -0.409 0.000 2.789 182 V HA 0.619 4.739 4.120 -0.000 0.000 0.300 182 V C -0.179 175.612 176.094 -0.505 0.000 1.184 182 V CA 0.468 62.413 62.300 -0.593 0.000 0.930 182 V CB 2.372 33.566 31.823 -1.049 0.000 1.041 182 V HN 1.409 nan 8.190 nan 0.000 0.430 183 T N 4.511 118.840 114.554 -0.375 0.000 2.882 183 T HA 0.845 5.195 4.350 -0.000 0.000 0.287 183 T C -0.195 174.337 174.700 -0.280 0.000 0.992 183 T CA -0.177 61.758 62.100 -0.275 0.000 1.076 183 T CB 1.522 70.282 68.868 -0.179 0.000 0.961 183 T HN 1.602 nan 8.240 nan 0.000 0.490 184 V N -1.524 118.256 119.914 -0.223 0.000 3.206 184 V HA 0.743 4.863 4.120 -0.000 0.000 0.305 184 V C -3.293 172.774 176.094 -0.045 0.000 1.257 184 V CA -3.360 58.851 62.300 -0.148 0.000 1.057 184 V CB 1.375 33.078 31.823 -0.200 0.000 1.075 184 V HN 0.571 nan 8.190 nan 0.000 0.443 185 P HA 0.249 nan 4.420 nan 0.000 0.267 185 P C 0.814 178.137 177.300 0.037 0.000 1.205 185 P CA 0.473 63.584 63.100 0.019 0.000 0.765 185 P CB 0.935 32.651 31.700 0.028 0.000 0.828 186 S N 1.401 117.113 115.700 0.021 0.000 2.387 186 S HA -0.171 4.298 4.470 -0.000 0.000 0.230 186 S C 1.798 176.419 174.600 0.035 0.000 1.035 186 S CA 1.946 60.163 58.200 0.027 0.000 1.014 186 S CB -0.620 62.589 63.200 0.016 0.000 0.836 186 S HN 0.525 nan 8.310 nan 0.000 0.466 187 S N 2.098 117.815 115.700 0.028 0.000 2.343 187 S HA -0.170 4.300 4.470 -0.000 0.000 0.219 187 S C 2.389 177.007 174.600 0.029 0.000 1.033 187 S CA 1.379 59.593 58.200 0.023 0.000 1.014 187 S CB -0.898 62.311 63.200 0.015 0.000 0.915 187 S HN 0.787 nan 8.310 nan 0.000 0.435 188 S N 3.471 119.200 115.700 0.048 0.000 2.393 188 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 188 S C 1.851 176.468 174.600 0.028 0.000 1.061 188 S CA 1.786 60.021 58.200 0.058 0.000 1.129 188 S CB -1.387 61.911 63.200 0.164 0.000 1.011 188 S HN 0.469 nan 8.310 nan 0.000 0.436 189 L N 1.650 122.946 121.223 0.122 0.000 2.123 189 L HA -0.177 4.163 4.340 -0.000 0.000 0.217 189 L C 2.958 179.829 176.870 0.002 0.000 1.081 189 L CA 1.558 56.466 54.840 0.112 0.000 0.772 189 L CB -1.481 40.657 42.059 0.132 0.000 0.890 189 L HN 0.625 nan 8.230 nan 0.000 0.437 190 G N -2.033 106.766 108.800 -0.002 0.000 2.534 190 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 190 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 190 G C 1.407 176.282 174.900 -0.043 0.000 1.128 190 G CA 1.195 46.286 45.100 -0.015 0.000 0.784 190 G HN 0.372 nan 8.290 nan 0.000 0.542 191 T N -1.082 113.426 114.554 -0.075 0.000 2.958 191 T HA 0.208 4.558 4.350 -0.000 0.000 0.256 191 T C 0.552 175.159 174.700 -0.154 0.000 0.983 191 T CA -0.260 61.788 62.100 -0.088 0.000 0.924 191 T CB 0.616 69.446 68.868 -0.063 0.000 1.136 191 T HN 0.104 nan 8.240 nan 0.000 0.506 192 Q N 2.622 122.260 119.800 -0.271 0.000 2.279 192 Q HA 0.338 4.678 4.340 -0.000 0.000 0.256 192 Q C 0.009 175.657 176.000 -0.586 0.000 0.937 192 Q CA 0.133 55.624 55.803 -0.518 0.000 0.933 192 Q CB 1.130 29.312 28.738 -0.926 0.000 1.189 192 Q HN 0.138 nan 8.270 nan 0.000 0.417 193 T N 4.610 118.942 114.554 -0.371 0.000 2.987 193 T HA 0.214 4.564 4.350 -0.000 0.000 0.288 193 T C -0.958 173.698 174.700 -0.073 0.000 0.981 193 T CA -0.244 61.753 62.100 -0.172 0.000 1.031 193 T CB -0.322 68.511 68.868 -0.058 0.000 0.976 193 T HN 0.312 nan 8.240 nan 0.000 0.612 194 Y N 5.766 126.129 120.300 0.105 0.000 2.595 194 Y HA 0.474 5.024 4.550 -0.000 0.000 0.347 194 Y C 0.427 176.500 175.900 0.288 0.000 1.025 194 Y CA -1.663 56.549 58.100 0.187 0.000 1.295 194 Y CB -0.061 38.478 38.460 0.131 0.000 1.147 194 Y HN 0.540 nan 8.280 nan 0.000 0.515 195 I N 3.476 124.322 120.570 0.460 0.000 2.465 195 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 195 I C -0.465 175.671 176.117 0.032 0.000 1.014 195 I CA -0.999 60.441 61.300 0.234 0.000 1.093 195 I CB 1.419 39.480 38.000 0.101 0.000 1.267 195 I HN 0.506 nan 8.210 nan 0.000 0.431 196 c N 4.005 122.338 118.600 -0.445 0.000 2.285 196 c HA 0.489 5.059 4.570 -0.000 0.000 0.335 196 c C -0.081 173.690 174.090 -0.530 0.000 1.267 196 c CA -0.890 54.784 56.329 -1.091 0.000 1.762 196 c CB -0.215 41.250 42.510 -1.742 0.000 2.365 196 c HN 0.662 nan 8.230 nan 0.000 0.527 197 N N 3.571 122.019 118.700 -0.420 0.000 2.469 197 N HA 0.303 5.043 4.740 -0.000 0.000 0.239 197 N C -0.397 174.974 175.510 -0.232 0.000 1.053 197 N CA -0.081 52.826 53.050 -0.238 0.000 0.937 197 N CB 1.561 39.961 38.487 -0.146 0.000 1.163 197 N HN 0.659 nan 8.380 nan 0.000 0.509 198 V N 2.422 122.211 119.914 -0.207 0.000 2.567 198 V HA 0.326 4.446 4.120 -0.000 0.000 0.289 198 V C 0.483 176.500 176.094 -0.127 0.000 1.049 198 V CA -0.642 61.551 62.300 -0.179 0.000 0.969 198 V CB 1.423 33.138 31.823 -0.181 0.000 0.995 198 V HN 0.617 nan 8.190 nan 0.000 0.471 199 N N 2.270 120.901 118.700 -0.114 0.000 2.397 199 N HA 0.258 4.998 4.740 -0.000 0.000 0.291 199 N C -1.578 173.898 175.510 -0.058 0.000 1.065 199 N CA -0.415 52.590 53.050 -0.076 0.000 0.884 199 N CB 1.764 40.208 38.487 -0.071 0.000 1.551 199 N HN 0.897 nan 8.380 nan 0.000 0.487 200 H N 3.432 122.418 119.070 -0.140 0.000 2.607 200 H HA 0.127 4.683 4.556 -0.000 0.000 0.248 200 H C 0.435 175.717 175.328 -0.076 0.000 1.355 200 H CA -0.282 55.680 56.048 -0.143 0.000 1.524 200 H CB 1.041 30.693 29.762 -0.183 0.000 1.563 200 H HN 0.553 nan 8.280 nan 0.000 0.509 201 K N 3.717 123.997 120.400 -0.201 0.000 2.044 201 K HA -0.045 4.275 4.320 -0.000 0.000 0.210 201 K C -1.194 175.315 176.600 -0.153 0.000 1.049 201 K CA 1.270 57.476 56.287 -0.136 0.000 0.927 201 K CB -0.928 31.502 32.500 -0.117 0.000 0.713 201 K HN 0.393 nan 8.250 nan 0.000 0.443 202 P HA -0.083 nan 4.420 nan 0.000 0.238 202 P C 0.092 177.429 177.300 0.061 0.000 1.175 202 P CA 1.304 64.281 63.100 -0.205 0.000 0.757 202 P CB -0.014 31.464 31.700 -0.369 0.000 0.839 203 S N -1.492 114.314 115.700 0.178 0.000 2.661 203 S HA 0.055 4.524 4.470 -0.000 0.000 0.275 203 S C 0.941 175.622 174.600 0.134 0.000 1.075 203 S CA 0.480 58.832 58.200 0.253 0.000 1.251 203 S CB -1.136 62.311 63.200 0.411 0.000 1.167 203 S HN 0.312 nan 8.310 nan 0.000 0.648 204 N N -0.595 118.159 118.700 0.090 0.000 2.980 204 N HA -0.189 4.551 4.740 -0.000 0.000 0.213 204 N C -0.641 174.891 175.510 0.035 0.000 0.892 204 N CA 1.038 54.113 53.050 0.042 0.000 1.025 204 N CB -2.600 35.907 38.487 0.033 0.000 1.030 204 N HN 0.327 nan 8.380 nan 0.000 0.585 205 T N 1.675 116.267 114.554 0.062 0.000 2.908 205 T HA 0.117 4.467 4.350 -0.000 0.000 0.301 205 T C 0.169 174.866 174.700 -0.005 0.000 1.019 205 T CA 0.278 62.391 62.100 0.023 0.000 1.152 205 T CB 1.230 70.106 68.868 0.013 0.000 0.966 205 T HN 0.162 nan 8.240 nan 0.000 0.540 206 K N 3.547 123.930 120.400 -0.028 0.000 2.814 206 K HA 0.320 4.640 4.320 -0.000 0.000 0.205 206 K C -1.102 175.463 176.600 -0.059 0.000 1.093 206 K CA -0.301 55.959 56.287 -0.044 0.000 1.035 206 K CB 1.291 33.770 32.500 -0.034 0.000 1.220 206 K HN 0.394 nan 8.250 nan 0.000 0.576 207 V N 1.468 121.333 119.914 -0.081 0.000 2.567 207 V HA 0.329 4.449 4.120 -0.000 0.000 0.289 207 V C 0.079 176.109 176.094 -0.105 0.000 1.049 207 V CA -0.517 61.728 62.300 -0.092 0.000 0.969 207 V CB 1.598 33.352 31.823 -0.116 0.000 0.995 207 V HN 0.387 nan 8.190 nan 0.000 0.471 208 D N 3.339 123.687 120.400 -0.087 0.000 2.454 208 D HA 0.322 4.962 4.640 -0.000 0.000 0.247 208 D C -0.520 175.737 176.300 -0.073 0.000 1.129 208 D CA -0.536 53.413 54.000 -0.086 0.000 0.877 208 D CB 1.838 42.604 40.800 -0.056 0.000 1.082 208 D HN 0.311 nan 8.370 nan 0.000 0.537 209 K N 1.420 121.762 120.400 -0.096 0.000 2.263 209 K HA 0.403 4.723 4.320 -0.000 0.000 0.272 209 K C -0.068 176.527 176.600 -0.008 0.000 1.033 209 K CA -0.539 55.713 56.287 -0.058 0.000 0.884 209 K CB 0.749 33.199 32.500 -0.083 0.000 1.107 209 K HN 0.277 nan 8.250 nan 0.000 0.460 210 K N 2.281 122.703 120.400 0.036 0.000 2.297 210 K HA 0.329 4.649 4.320 -0.000 0.000 0.286 210 K C -0.447 176.230 176.600 0.129 0.000 1.053 210 K CA -0.472 55.871 56.287 0.092 0.000 0.940 210 K CB 0.813 33.355 32.500 0.070 0.000 1.019 210 K HN 0.432 nan 8.250 nan 0.000 0.475 211 V N 4.377 124.418 119.914 0.212 0.000 2.277 211 V HA 0.327 4.447 4.120 -0.000 0.000 0.269 211 V C -0.744 175.475 176.094 0.208 0.000 1.036 211 V CA -0.797 61.637 62.300 0.223 0.000 0.821 211 V CB 0.210 32.225 31.823 0.320 0.000 1.052 211 V HN 1.011 nan 8.190 nan 0.000 0.462 212 E N 4.730 125.017 120.200 0.146 0.000 2.320 212 E HA 0.622 4.972 4.350 -0.000 0.000 0.264 212 E C -2.271 174.388 176.600 0.099 0.000 0.923 212 E CA -2.348 54.127 56.400 0.125 0.000 0.796 212 E CB 0.283 30.037 29.700 0.090 0.000 1.262 212 E HN 0.113 nan 8.360 nan 0.000 0.428 213 P HA -0.111 nan 4.420 nan 0.000 0.214 213 P C -0.208 177.126 177.300 0.056 0.000 1.169 213 P CA 3.305 66.445 63.100 0.066 0.000 0.908 213 P CB -0.008 31.725 31.700 0.056 0.000 0.791 214 K N -4.041 116.389 120.400 0.050 0.000 3.328 214 K HA 0.698 5.018 4.320 -0.000 0.000 0.347 214 K C -0.302 176.319 176.600 0.035 0.000 1.043 214 K CA 0.013 56.326 56.287 0.042 0.000 0.775 214 K CB -0.434 32.087 32.500 0.036 0.000 1.452 214 K HN 0.050 nan 8.250 nan 0.000 0.441 215 S N -1.050 114.668 115.700 0.030 0.000 2.941 215 S HA 0.539 5.009 4.470 -0.000 0.000 0.248 215 S C 0.857 175.470 174.600 0.021 0.000 0.962 215 S CA 0.362 58.577 58.200 0.025 0.000 1.092 215 S CB -1.165 62.050 63.200 0.026 0.000 1.113 215 S HN 1.928 nan 8.310 nan 0.000 0.512 216 C N 0.000 119.313 119.300 0.021 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.029 59.018 0.018 0.000 1.963 216 C CB 0.000 27.751 27.740 0.019 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568