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 2f0e_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTLKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.016 176.870 0.244 0.000 1.165 7 L CA 0.000 54.958 54.840 0.196 0.000 0.813 7 L CB 0.000 42.167 42.059 0.181 0.000 0.961 8 H N -0.939 118.204 119.070 0.122 0.000 2.961 8 H HA 0.674 5.218 4.556 -0.019 0.000 0.371 8 H C -1.727 173.665 175.328 0.106 0.000 1.190 8 H CA -1.038 55.062 56.048 0.088 0.000 1.138 8 H CB 2.011 31.820 29.762 0.077 0.000 1.816 8 H HN 0.435 nan 8.280 nan 0.000 0.551 9 K N 1.593 121.918 120.400 -0.125 0.000 2.118 9 K HA 0.356 4.664 4.320 -0.019 0.000 0.267 9 K C -0.764 175.717 176.600 -0.198 0.000 0.991 9 K CA -0.654 55.529 56.287 -0.174 0.000 0.916 9 K CB 1.331 33.732 32.500 -0.165 0.000 1.041 9 K HN 0.639 nan 8.250 nan 0.000 0.455 10 E N 1.920 122.052 120.200 -0.113 0.000 2.317 10 E HA 0.306 4.645 4.350 -0.019 0.000 0.270 10 E C -2.619 174.019 176.600 0.063 0.000 0.885 10 E CA -2.272 54.142 56.400 0.024 0.000 0.760 10 E CB 1.966 31.764 29.700 0.163 0.000 1.227 10 E HN 0.330 nan 8.360 nan 0.000 0.434 11 P HA 0.330 nan 4.420 nan 0.000 0.274 11 P C -1.268 176.085 177.300 0.089 0.000 1.231 11 P CA -0.222 62.909 63.100 0.052 0.000 0.790 11 P CB 1.168 32.890 31.700 0.036 0.000 0.951 12 A N 1.198 124.047 122.820 0.047 0.000 2.609 12 A HA 0.724 5.033 4.320 -0.019 0.000 0.291 12 A C -1.054 176.540 177.584 0.016 0.000 1.096 12 A CA -0.434 51.637 52.037 0.057 0.000 0.684 12 A CB 1.086 20.078 19.000 -0.014 0.000 1.282 12 A HN 0.413 nan 8.150 nan 0.000 0.412 13 T N 1.244 115.814 114.554 0.027 0.000 2.861 13 T HA 0.492 4.831 4.350 -0.019 0.000 0.287 13 T C -0.537 174.169 174.700 0.010 0.000 1.003 13 T CA -0.372 61.736 62.100 0.014 0.000 0.977 13 T CB 1.202 70.083 68.868 0.021 0.000 0.996 13 T HN 0.863 nan 8.240 nan 0.000 0.448 14 L N 4.227 125.448 121.223 -0.003 0.000 2.513 14 L HA 0.307 4.636 4.340 -0.019 0.000 0.272 14 L C 0.532 177.409 176.870 0.013 0.000 1.187 14 L CA 0.607 55.445 54.840 -0.004 0.000 0.895 14 L CB -0.224 41.827 42.059 -0.014 0.000 1.147 14 L HN 0.757 nan 8.230 nan 0.000 0.483 15 I N 3.075 123.660 120.570 0.025 0.000 2.685 15 I HA 0.157 4.315 4.170 -0.019 0.000 0.251 15 I C 0.488 176.617 176.117 0.020 0.000 1.102 15 I CA 0.163 61.481 61.300 0.029 0.000 1.442 15 I CB 0.076 38.103 38.000 0.045 0.000 1.194 15 I HN 0.621 nan 8.210 nan 0.000 0.448 16 K N 0.978 121.390 120.400 0.021 0.000 2.569 16 K HA 0.540 4.848 4.320 -0.019 0.000 0.259 16 K C -1.601 175.006 176.600 0.012 0.000 0.932 16 K CA -0.611 55.684 56.287 0.013 0.000 0.833 16 K CB 1.871 34.379 32.500 0.014 0.000 1.340 16 K HN 0.015 nan 8.250 nan 0.000 0.429 17 A N 4.516 127.338 122.820 0.003 0.000 2.366 17 A HA 0.399 4.707 4.320 -0.019 0.000 0.272 17 A C 0.501 178.087 177.584 0.003 0.000 1.135 17 A CA -0.367 51.672 52.037 0.003 0.000 0.804 17 A CB -0.046 18.952 19.000 -0.003 0.000 1.064 17 A HN 0.785 nan 8.150 nan 0.000 0.499 18 I N 0.338 120.910 120.570 0.002 0.000 3.300 18 I HA 0.166 4.325 4.170 -0.019 0.000 0.279 18 I C 0.390 176.499 176.117 -0.014 0.000 1.172 18 I CA 0.521 61.816 61.300 -0.008 0.000 1.431 18 I CB 0.325 38.316 38.000 -0.015 0.000 1.240 18 I HN 0.588 nan 8.210 nan 0.000 0.453 19 D N -1.329 119.066 120.400 -0.008 0.000 2.752 19 D HA 0.305 4.934 4.640 -0.019 0.000 0.313 19 D C 0.734 177.041 176.300 0.013 0.000 1.225 19 D CA 0.067 54.063 54.000 -0.007 0.000 0.976 19 D CB 1.219 42.002 40.800 -0.027 0.000 1.443 19 D HN -0.043 nan 8.370 nan 0.000 0.515 20 G N -0.235 108.577 108.800 0.021 0.000 2.442 20 G HA2 -0.207 3.741 3.960 -0.019 0.000 0.219 20 G HA3 -0.207 3.741 3.960 -0.019 0.000 0.219 20 G C 0.737 175.658 174.900 0.035 0.000 1.141 20 G CA 1.667 46.791 45.100 0.040 0.000 0.763 20 G HN 0.572 nan 8.290 nan 0.000 0.554 21 D N -1.560 118.852 120.400 0.020 0.000 2.433 21 D HA 0.136 4.764 4.640 -0.019 0.000 0.211 21 D C 0.327 176.640 176.300 0.020 0.000 1.114 21 D CA 0.023 54.036 54.000 0.021 0.000 0.837 21 D CB 0.043 40.855 40.800 0.020 0.000 0.984 21 D HN 0.068 nan 8.370 nan 0.000 0.505 22 T N 0.746 115.309 114.554 0.014 0.000 2.881 22 T HA 0.617 4.956 4.350 -0.019 0.000 0.290 22 T C -0.475 174.242 174.700 0.029 0.000 1.000 22 T CA -0.643 61.469 62.100 0.020 0.000 0.978 22 T CB 1.822 70.683 68.868 -0.012 0.000 0.997 22 T HN 0.016 nan 8.240 nan 0.000 0.443 23 L N 1.992 123.252 121.223 0.061 0.000 2.388 23 L HA 0.668 4.996 4.340 -0.019 0.000 0.264 23 L C -0.426 176.508 176.870 0.108 0.000 0.998 23 L CA -1.277 53.598 54.840 0.059 0.000 0.817 23 L CB 2.358 44.435 42.059 0.030 0.000 1.338 23 L HN 0.389 nan 8.230 nan 0.000 0.414 24 K N 2.681 123.129 120.400 0.081 0.000 2.253 24 K HA 0.699 5.007 4.320 -0.019 0.000 0.277 24 K C -1.383 175.283 176.600 0.109 0.000 1.053 24 K CA -0.086 56.267 56.287 0.110 0.000 0.892 24 K CB 0.652 33.194 32.500 0.070 0.000 1.102 24 K HN 0.476 nan 8.250 nan 0.000 0.469 25 L N 3.585 124.915 121.223 0.179 0.000 2.341 25 L HA 0.556 4.885 4.340 -0.019 0.000 0.267 25 L C -0.424 176.559 176.870 0.189 0.000 1.009 25 L CA -1.490 53.425 54.840 0.125 0.000 0.819 25 L CB 1.780 43.833 42.059 -0.010 0.000 1.323 25 L HN 0.562 nan 8.230 nan 0.000 0.425 26 M N 2.682 122.365 119.600 0.138 0.000 2.108 26 M HA 0.266 4.735 4.480 -0.019 0.000 0.347 26 M C -1.383 175.048 176.300 0.218 0.000 1.326 26 M CA 0.020 55.412 55.300 0.153 0.000 1.126 26 M CB 0.023 32.674 32.600 0.087 0.000 1.606 26 M HN 0.353 nan 8.290 nan 0.000 0.462 27 Y N 4.807 125.192 120.300 0.141 0.000 2.338 27 Y HA 0.422 4.960 4.550 -0.019 0.000 0.333 27 Y C -0.147 175.841 175.900 0.148 0.000 0.968 27 Y CA -0.916 57.282 58.100 0.163 0.000 1.123 27 Y CB 0.926 39.582 38.460 0.326 0.000 1.165 27 Y HN 0.740 nan 8.280 nan 0.000 0.452 28 K N 4.521 124.629 120.400 -0.486 0.000 3.071 28 K HA -0.180 4.129 4.320 -0.019 0.000 0.262 28 K C 0.834 177.360 176.600 -0.124 0.000 0.977 28 K CA 1.288 57.354 56.287 -0.368 0.000 0.721 28 K CB -1.606 30.576 32.500 -0.530 0.000 1.293 28 K HN 1.461 nan 8.250 nan 0.000 0.475 29 G N -1.078 107.692 108.800 -0.050 0.000 2.184 29 G HA2 -0.358 3.591 3.960 -0.019 0.000 0.264 29 G HA3 -0.358 3.591 3.960 -0.019 0.000 0.264 29 G C -0.264 174.656 174.900 0.033 0.000 0.975 29 G CA 0.645 45.744 45.100 -0.001 0.000 0.642 29 G HN 0.580 nan 8.290 nan 0.000 0.536 30 Q N 0.076 119.917 119.800 0.068 0.000 2.342 30 Q HA 0.638 4.967 4.340 -0.019 0.000 0.267 30 Q C -3.105 172.980 176.000 0.142 0.000 1.038 30 Q CA -2.815 53.044 55.803 0.095 0.000 0.832 30 Q CB 2.820 31.617 28.738 0.098 0.000 1.323 30 Q HN 0.261 nan 8.270 nan 0.000 0.448 31 P HA 0.209 nan 4.420 nan 0.000 0.271 31 P C -0.907 176.475 177.300 0.137 0.000 1.220 31 P CA 0.047 63.220 63.100 0.122 0.000 0.768 31 P CB 0.722 32.470 31.700 0.079 0.000 0.848 32 M N 1.862 121.572 119.600 0.183 0.000 2.421 32 M HA 0.248 4.717 4.480 -0.019 0.000 0.287 32 M C -0.900 175.494 176.300 0.158 0.000 1.183 32 M CA -0.316 55.070 55.300 0.144 0.000 0.916 32 M CB 2.490 35.199 32.600 0.182 0.000 1.701 32 M HN 0.097 nan 8.290 nan 0.000 0.470 33 T N 3.622 118.195 114.554 0.032 0.000 2.817 33 T HA 0.499 4.838 4.350 -0.019 0.000 0.293 33 T C -1.024 173.628 174.700 -0.079 0.000 0.964 33 T CA 0.149 62.274 62.100 0.041 0.000 1.085 33 T CB 0.058 68.927 68.868 0.003 0.000 0.921 33 T HN 0.289 nan 8.240 nan 0.000 0.502 34 F N 2.033 121.974 119.950 -0.015 0.000 2.469 34 F HA 0.605 5.120 4.527 -0.020 0.000 0.332 34 F C 0.432 176.210 175.800 -0.037 0.000 1.103 34 F CA -1.221 56.755 58.000 -0.040 0.000 0.979 34 F CB 1.689 40.635 39.000 -0.089 0.000 1.137 34 F HN 0.295 nan 8.300 nan 0.000 0.463 35 R N 3.316 123.875 120.500 0.098 0.000 2.346 35 R HA 0.537 4.866 4.340 -0.019 0.000 0.311 35 R C -1.491 174.844 176.300 0.057 0.000 0.983 35 R CA -0.428 55.708 56.100 0.060 0.000 0.880 35 R CB 0.590 30.912 30.300 0.037 0.000 1.100 35 R HN 0.725 nan 8.270 nan 0.000 0.453 36 L N 5.746 126.990 121.223 0.035 0.000 2.477 36 L HA 0.157 4.485 4.340 -0.019 0.000 0.272 36 L C 0.405 177.265 176.870 -0.017 0.000 1.157 36 L CA -0.167 54.674 54.840 0.002 0.000 0.889 36 L CB 0.242 42.308 42.059 0.011 0.000 1.158 36 L HN 0.542 nan 8.230 nan 0.000 0.473 37 L N 5.495 126.653 121.223 -0.108 0.000 2.514 37 L HA -0.087 4.241 4.340 -0.019 0.000 0.280 37 L C 1.141 178.010 176.870 -0.001 0.000 1.223 37 L CA 0.316 55.071 54.840 -0.141 0.000 0.864 37 L CB 0.332 42.066 42.059 -0.542 0.000 1.118 37 L HN 0.706 nan 8.230 nan 0.000 0.494 38 L N 1.655 122.914 121.223 0.060 0.000 5.051 38 L HA -0.204 4.124 4.340 -0.019 0.000 0.432 38 L C -0.168 176.754 176.870 0.087 0.000 1.055 38 L CA 0.488 55.389 54.840 0.101 0.000 1.095 38 L CB -1.842 40.321 42.059 0.173 0.000 1.957 38 L HN 0.565 nan 8.230 nan 0.000 0.727 39 V N -3.995 115.962 119.914 0.072 0.000 2.823 39 V HA 0.803 4.911 4.120 -0.019 0.000 0.312 39 V C -0.491 175.636 176.094 0.055 0.000 1.072 39 V CA -0.703 61.632 62.300 0.058 0.000 0.937 39 V CB 2.684 34.532 31.823 0.041 0.000 1.013 39 V HN 0.068 nan 8.190 nan 0.000 0.430 40 D N 3.137 123.566 120.400 0.048 0.000 2.381 40 D HA 0.548 5.177 4.640 -0.019 0.000 0.235 40 D C 0.116 176.422 176.300 0.011 0.000 1.068 40 D CA 0.090 54.115 54.000 0.041 0.000 0.832 40 D CB 2.046 42.879 40.800 0.054 0.000 1.101 40 D HN 1.003 nan 8.370 nan 0.000 0.515 41 T N -0.749 113.810 114.554 0.008 0.000 2.929 41 T HA 0.615 4.953 4.350 -0.019 0.000 0.284 41 T C -2.506 172.193 174.700 -0.001 0.000 1.014 41 T CA -1.996 60.097 62.100 -0.011 0.000 1.051 41 T CB 1.772 70.638 68.868 -0.003 0.000 1.028 41 T HN 0.019 nan 8.240 nan 0.000 0.485 42 P HA 0.231 nan 4.420 nan 0.000 0.269 42 P C -0.516 176.796 177.300 0.020 0.000 1.209 42 P CA -0.112 62.994 63.100 0.011 0.000 0.776 42 P CB 0.593 32.310 31.700 0.027 0.000 0.876 43 E N -0.074 120.142 120.200 0.026 0.000 2.235 43 E HA 0.260 4.599 4.350 -0.019 0.000 0.265 43 E C 0.917 177.526 176.600 0.014 0.000 0.940 43 E CA -0.548 55.864 56.400 0.020 0.000 0.819 43 E CB 1.212 30.933 29.700 0.035 0.000 1.206 43 E HN 0.450 nan 8.360 nan 0.000 0.409 44 T N -1.087 113.467 114.554 -0.000 0.000 3.031 44 T HA 0.099 4.437 4.350 -0.019 0.000 0.254 44 T C 1.166 175.862 174.700 -0.008 0.000 1.060 44 T CA 0.340 62.438 62.100 -0.004 0.000 1.135 44 T CB 0.215 69.079 68.868 -0.007 0.000 0.896 44 T HN 0.069 nan 8.240 nan 0.000 0.472 45 K N 0.497 120.880 120.400 -0.028 0.000 2.696 45 K HA 0.252 4.560 4.320 -0.019 0.000 0.169 45 K C -0.080 176.536 176.600 0.027 0.000 1.126 45 K CA -0.114 56.147 56.287 -0.043 0.000 1.251 45 K CB -0.734 31.684 32.500 -0.136 0.000 1.753 45 K HN 0.449 nan 8.250 nan 0.000 0.480 46 H N 1.042 120.093 119.070 -0.030 0.000 2.696 46 H HA -0.116 4.427 4.556 -0.021 0.000 0.246 46 H C -1.869 173.446 175.328 -0.022 0.000 0.707 46 H CA -0.302 55.727 56.048 -0.030 0.000 1.422 46 H CB 0.251 29.994 29.762 -0.031 0.000 1.259 46 H HN 0.371 nan 8.280 nan 0.000 0.469 47 P HA -0.080 nan 4.420 nan 0.000 0.245 47 P C 0.941 178.248 177.300 0.012 0.000 1.212 47 P CA 0.653 63.780 63.100 0.045 0.000 0.774 47 P CB 0.280 32.000 31.700 0.033 0.000 0.999 48 K N 0.607 120.998 120.400 -0.015 0.000 2.147 48 K HA -0.113 4.195 4.320 -0.019 0.000 0.205 48 K C 1.211 177.794 176.600 -0.028 0.000 1.049 48 K CA 1.410 57.664 56.287 -0.056 0.000 0.936 48 K CB 0.149 32.565 32.500 -0.139 0.000 0.722 48 K HN 0.199 nan 8.250 nan 0.000 0.446 49 K N -2.600 117.797 120.400 -0.006 0.000 2.574 49 K HA 0.139 4.447 4.320 -0.019 0.000 0.215 49 K C 0.700 177.304 176.600 0.007 0.000 1.485 49 K CA 0.460 56.746 56.287 -0.002 0.000 1.006 49 K CB 1.623 34.123 32.500 -0.001 0.000 1.254 49 K HN 0.203 nan 8.250 nan 0.000 0.580 50 G N 0.873 109.687 108.800 0.023 0.000 2.866 50 G HA2 -0.277 3.671 3.960 -0.019 0.000 0.274 50 G HA3 -0.277 3.671 3.960 -0.019 0.000 0.274 50 G C -0.724 174.186 174.900 0.017 0.000 1.413 50 G CA -0.146 44.966 45.100 0.019 0.000 0.997 50 G HN -0.006 nan 8.290 nan 0.000 0.559 51 V N 3.205 123.120 119.914 0.002 0.000 2.275 51 V HA 0.419 4.527 4.120 -0.019 0.000 0.272 51 V C 0.436 176.521 176.094 -0.015 0.000 1.028 51 V CA -0.296 62.001 62.300 -0.006 0.000 0.810 51 V CB 0.646 32.461 31.823 -0.014 0.000 1.043 51 V HN 0.610 nan 8.190 nan 0.000 0.453 52 E N 2.403 122.599 120.200 -0.006 0.000 2.409 52 E HA 0.164 4.502 4.350 -0.019 0.000 0.257 52 E C -0.016 176.562 176.600 -0.037 0.000 1.150 52 E CA -0.742 55.649 56.400 -0.016 0.000 0.942 52 E CB 0.747 30.448 29.700 0.000 0.000 0.979 52 E HN 0.262 nan 8.360 nan 0.000 0.447 53 K N 1.269 121.629 120.400 -0.067 0.000 2.447 53 K HA -0.088 4.221 4.320 -0.019 0.000 0.281 53 K C -0.944 175.604 176.600 -0.088 0.000 1.031 53 K CA 0.483 56.669 56.287 -0.168 0.000 1.019 53 K CB -0.423 31.956 32.500 -0.201 0.000 0.918 53 K HN 0.604 nan 8.250 nan 0.000 0.476 54 Y N 0.455 120.720 120.300 -0.059 0.000 4.936 54 Y HA -0.277 4.270 4.550 -0.006 0.000 0.260 54 Y C 1.417 177.285 175.900 -0.053 0.000 0.928 54 Y CA 1.362 59.421 58.100 -0.067 0.000 1.869 54 Y CB -1.930 36.465 38.460 -0.108 0.000 1.344 54 Y HN 0.755 nan 8.280 nan 0.000 0.521 55 G N -0.037 108.799 108.800 0.060 0.000 2.433 55 G HA2 -0.175 3.773 3.960 -0.019 0.000 0.216 55 G HA3 -0.175 3.773 3.960 -0.019 0.000 0.216 55 G C -0.484 174.438 174.900 0.037 0.000 1.186 55 G CA 1.573 46.695 45.100 0.038 0.000 0.779 55 G HN 0.390 nan 8.290 nan 0.000 0.543 56 P HA -0.031 nan 4.420 nan 0.000 0.216 56 P C 1.453 178.786 177.300 0.054 0.000 1.150 56 P CA 1.340 64.455 63.100 0.025 0.000 0.837 56 P CB 0.066 31.769 31.700 0.005 0.000 0.786 57 E N -0.431 119.817 120.200 0.080 0.000 2.072 57 E HA -0.102 4.236 4.350 -0.019 0.000 0.191 57 E C 2.167 178.843 176.600 0.127 0.000 0.985 57 E CA 1.400 57.870 56.400 0.117 0.000 0.801 57 E CB -1.081 28.724 29.700 0.175 0.000 0.750 57 E HN 0.103 nan 8.360 nan 0.000 0.452 58 A N 0.384 123.260 122.820 0.094 0.000 1.908 58 A HA -0.234 4.074 4.320 -0.019 0.000 0.218 58 A C 2.314 179.971 177.584 0.120 0.000 1.181 58 A CA 1.975 54.056 52.037 0.074 0.000 0.627 58 A CB -0.864 18.152 19.000 0.027 0.000 0.818 58 A HN 0.255 nan 8.150 nan 0.000 0.445 59 S N -0.650 115.101 115.700 0.084 0.000 2.368 59 S HA 0.014 4.473 4.470 -0.019 0.000 0.224 59 S C 2.138 176.782 174.600 0.074 0.000 1.029 59 S CA 1.469 59.708 58.200 0.065 0.000 0.988 59 S CB -0.423 62.799 63.200 0.036 0.000 0.838 59 S HN 0.790 nan 8.310 nan 0.000 0.462 60 A N 0.264 123.136 122.820 0.087 0.000 1.929 60 A HA 0.077 4.386 4.320 -0.019 0.000 0.216 60 A C 1.938 179.576 177.584 0.091 0.000 1.176 60 A CA 1.226 53.306 52.037 0.072 0.000 0.628 60 A CB -0.968 18.074 19.000 0.069 0.000 0.816 60 A HN 0.657 nan 8.150 nan 0.000 0.444 61 F N 1.274 121.225 119.950 0.001 0.000 2.102 61 F HA -0.169 4.348 4.527 -0.017 0.000 0.298 61 F C 2.496 178.289 175.800 -0.010 0.000 1.105 61 F CA 2.336 60.334 58.000 -0.004 0.000 1.239 61 F CB -0.470 38.527 39.000 -0.006 0.000 0.991 61 F HN 0.200 nan 8.300 nan 0.000 0.474 62 T N 0.533 115.194 114.554 0.178 0.000 2.746 62 T HA -0.245 4.094 4.350 -0.019 0.000 0.267 62 T C 1.951 176.627 174.700 -0.041 0.000 1.039 62 T CA 1.717 63.854 62.100 0.061 0.000 1.142 62 T CB -0.340 68.581 68.868 0.088 0.000 0.866 62 T HN 0.295 nan 8.240 nan 0.000 0.444 63 K N 1.274 121.661 120.400 -0.022 0.000 2.026 63 K HA -0.148 4.160 4.320 -0.019 0.000 0.208 63 K C 2.323 178.879 176.600 -0.074 0.000 1.048 63 K CA 1.605 57.870 56.287 -0.036 0.000 0.929 63 K CB -0.112 32.380 32.500 -0.013 0.000 0.713 63 K HN 0.218 nan 8.250 nan 0.000 0.439 64 K N 0.575 120.908 120.400 -0.112 0.000 2.025 64 K HA -0.144 4.164 4.320 -0.019 0.000 0.207 64 K C 2.278 178.775 176.600 -0.172 0.000 1.049 64 K CA 1.549 57.756 56.287 -0.134 0.000 0.933 64 K CB -0.164 32.244 32.500 -0.153 0.000 0.714 64 K HN 0.214 nan 8.250 nan 0.000 0.438 65 M N 0.865 120.302 119.600 -0.271 0.000 2.108 65 M HA -0.162 4.306 4.480 -0.019 0.000 0.261 65 M C 1.855 178.071 176.300 -0.141 0.000 1.066 65 M CA 2.020 57.165 55.300 -0.259 0.000 1.107 65 M CB 0.023 32.406 32.600 -0.361 0.000 1.356 65 M HN 0.175 nan 8.290 nan 0.000 0.406 66 V N -2.666 117.183 119.914 -0.108 0.000 2.649 66 V HA -0.061 4.048 4.120 -0.019 0.000 0.248 66 V C 1.663 177.724 176.094 -0.056 0.000 1.054 66 V CA 1.529 63.787 62.300 -0.070 0.000 1.073 66 V CB -1.155 30.634 31.823 -0.056 0.000 0.699 66 V HN 0.496 nan 8.190 nan 0.000 0.463 67 E N 1.360 121.526 120.200 -0.058 0.000 2.150 67 E HA -0.134 4.204 4.350 -0.019 0.000 0.193 67 E C 1.492 178.067 176.600 -0.042 0.000 0.985 67 E CA 1.554 57.929 56.400 -0.043 0.000 0.814 67 E CB -0.299 29.377 29.700 -0.039 0.000 0.752 67 E HN 0.768 nan 8.360 nan 0.000 0.466 68 N N 0.328 118.994 118.700 -0.056 0.000 2.322 68 N HA 0.119 4.847 4.740 -0.019 0.000 0.194 68 N C -0.248 175.237 175.510 -0.042 0.000 1.126 68 N CA -0.503 52.518 53.050 -0.049 0.000 0.845 68 N CB 0.595 39.046 38.487 -0.060 0.000 0.976 68 N HN -0.003 nan 8.380 nan 0.000 0.475 69 A N 0.853 123.649 122.820 -0.040 0.000 2.340 69 A HA 0.207 4.515 4.320 -0.019 0.000 0.268 69 A C 1.043 178.615 177.584 -0.020 0.000 1.100 69 A CA -0.417 51.603 52.037 -0.029 0.000 0.803 69 A CB 0.753 19.736 19.000 -0.027 0.000 1.043 69 A HN 0.123 nan 8.150 nan 0.000 0.488 70 K N 0.616 121.008 120.400 -0.014 0.000 2.062 70 K HA -0.028 4.280 4.320 -0.019 0.000 0.205 70 K C -0.151 176.445 176.600 -0.006 0.000 1.051 70 K CA 1.166 57.448 56.287 -0.009 0.000 0.941 70 K CB -0.077 32.419 32.500 -0.007 0.000 0.719 70 K HN 0.630 nan 8.250 nan 0.000 0.440 71 K N 0.847 121.245 120.400 -0.004 0.000 2.482 71 K HA 0.383 4.692 4.320 -0.019 0.000 0.251 71 K C -1.031 175.570 176.600 0.002 0.000 0.936 71 K CA -0.522 55.764 56.287 -0.001 0.000 0.791 71 K CB 2.362 34.863 32.500 0.001 0.000 1.213 71 K HN -0.147 nan 8.250 nan 0.000 0.428 72 I N 2.479 123.047 120.570 -0.004 0.000 2.441 72 I HA 0.377 4.535 4.170 -0.019 0.000 0.295 72 I C -0.233 175.880 176.117 -0.007 0.000 0.994 72 I CA -0.575 60.719 61.300 -0.009 0.000 1.144 72 I CB 1.730 39.707 38.000 -0.039 0.000 1.314 72 I HN 0.685 nan 8.210 nan 0.000 0.445 73 E N 3.912 124.121 120.200 0.015 0.000 2.340 73 E HA 0.591 4.929 4.350 -0.019 0.000 0.273 73 E C -1.142 175.450 176.600 -0.013 0.000 0.891 73 E CA -0.809 55.595 56.400 0.007 0.000 0.757 73 E CB 3.312 33.018 29.700 0.010 0.000 1.231 73 E HN 0.424 nan 8.360 nan 0.000 0.439 74 V N -0.927 118.917 119.914 -0.117 0.000 2.581 74 V HA 0.609 4.717 4.120 -0.019 0.000 0.303 74 V C -0.494 175.491 176.094 -0.181 0.000 1.041 74 V CA -0.641 61.491 62.300 -0.279 0.000 0.907 74 V CB 1.698 33.094 31.823 -0.711 0.000 0.994 74 V HN 0.792 nan 8.190 nan 0.000 0.442 75 E N 3.477 123.629 120.200 -0.080 0.000 2.220 75 E HA 0.479 4.817 4.350 -0.019 0.000 0.256 75 E C -1.482 175.150 176.600 0.054 0.000 0.881 75 E CA -0.662 55.788 56.400 0.084 0.000 0.766 75 E CB 1.216 31.167 29.700 0.418 0.000 1.187 75 E HN 0.709 nan 8.360 nan 0.000 0.419 76 F N 2.468 122.494 119.950 0.128 0.000 2.418 76 F HA 0.131 4.646 4.527 -0.019 0.000 0.341 76 F C 1.378 177.269 175.800 0.151 0.000 1.120 76 F CA -0.102 57.958 58.000 0.100 0.000 1.232 76 F CB 0.726 39.769 39.000 0.072 0.000 1.175 76 F HN 0.506 nan 8.300 nan 0.000 0.569 77 D N 1.090 121.673 120.400 0.304 0.000 2.403 77 D HA 0.125 4.753 4.640 -0.019 0.000 0.278 77 D C 0.810 177.225 176.300 0.191 0.000 1.230 77 D CA -0.058 54.096 54.000 0.257 0.000 1.062 77 D CB 0.727 41.642 40.800 0.191 0.000 1.119 77 D HN 0.422 nan 8.370 nan 0.000 0.557 78 K N -0.567 119.913 120.400 0.135 0.000 2.393 78 K HA 0.205 4.513 4.320 -0.019 0.000 0.193 78 K C 0.989 177.632 176.600 0.071 0.000 1.026 78 K CA -0.148 56.197 56.287 0.097 0.000 1.064 78 K CB 0.834 33.380 32.500 0.076 0.000 0.833 78 K HN 0.272 nan 8.250 nan 0.000 0.521 79 G N 1.009 109.852 108.800 0.071 0.000 2.945 79 G HA2 0.136 4.084 3.960 -0.019 0.000 0.156 79 G HA3 0.136 4.084 3.960 -0.019 0.000 0.156 79 G C -0.797 174.118 174.900 0.025 0.000 1.375 79 G CA -0.521 44.607 45.100 0.047 0.000 1.039 79 G HN 0.036 nan 8.290 nan 0.000 0.586 80 Q N -0.154 119.652 119.800 0.010 0.000 2.315 80 Q HA 0.253 4.581 4.340 -0.019 0.000 0.289 80 Q C 1.036 177.030 176.000 -0.010 0.000 1.044 80 Q CA 0.570 56.362 55.803 -0.018 0.000 0.920 80 Q CB 0.877 29.597 28.738 -0.030 0.000 1.214 80 Q HN 0.464 nan 8.270 nan 0.000 0.392 81 R N 0.452 120.913 120.500 -0.065 0.000 2.334 81 R HA 0.094 4.423 4.340 -0.019 0.000 0.212 81 R C 0.126 176.410 176.300 -0.028 0.000 0.897 81 R CA 0.636 56.692 56.100 -0.073 0.000 1.056 81 R CB 0.538 30.557 30.300 -0.468 0.000 1.046 81 R HN 0.799 nan 8.270 nan 0.000 0.513 82 T N -1.065 113.453 114.554 -0.061 0.000 2.916 82 T HA 0.334 4.672 4.350 -0.019 0.000 0.292 82 T C -0.687 173.981 174.700 -0.052 0.000 1.055 82 T CA -1.122 60.940 62.100 -0.063 0.000 1.009 82 T CB 2.414 71.231 68.868 -0.086 0.000 1.118 82 T HN -0.008 nan 8.240 nan 0.000 0.497 83 D N 0.145 120.521 120.400 -0.040 0.000 2.549 83 D HA 0.258 4.886 4.640 -0.019 0.000 0.270 83 D C 1.203 177.447 176.300 -0.093 0.000 1.181 83 D CA -1.063 52.910 54.000 -0.046 0.000 1.070 83 D CB 0.795 41.606 40.800 0.018 0.000 1.154 83 D HN 0.744 nan 8.370 nan 0.000 0.602 84 K N -0.897 119.385 120.400 -0.198 0.000 2.515 84 K HA -0.115 4.193 4.320 -0.019 0.000 0.196 84 K C 0.490 176.861 176.600 -0.382 0.000 1.038 84 K CA 0.828 56.925 56.287 -0.317 0.000 0.967 84 K CB -0.488 31.760 32.500 -0.419 0.000 0.780 84 K HN 0.444 nan 8.250 nan 0.000 0.483 85 Y N 0.569 120.845 120.300 -0.039 0.000 2.468 85 Y HA 0.225 4.764 4.550 -0.019 0.000 0.268 85 Y C 1.396 177.270 175.900 -0.044 0.000 1.177 85 Y CA 0.126 58.206 58.100 -0.033 0.000 1.265 85 Y CB 0.909 39.354 38.460 -0.025 0.000 1.103 85 Y HN 0.356 nan 8.280 nan 0.000 0.522 86 G N 0.897 109.718 108.800 0.035 0.000 2.159 86 G HA2 -0.296 3.652 3.960 -0.019 0.000 0.256 86 G HA3 -0.296 3.652 3.960 -0.019 0.000 0.256 86 G C 0.265 175.142 174.900 -0.038 0.000 0.977 86 G CA -0.376 44.720 45.100 -0.007 0.000 0.652 86 G HN 0.330 nan 8.290 nan 0.000 0.531 87 R N 0.572 121.063 120.500 -0.014 0.000 2.390 87 R HA 0.484 4.812 4.340 -0.019 0.000 0.291 87 R C 1.148 177.333 176.300 -0.193 0.000 1.070 87 R CA 0.066 56.107 56.100 -0.099 0.000 1.014 87 R CB 0.814 31.099 30.300 -0.025 0.000 1.007 87 R HN 0.286 nan 8.270 nan 0.000 0.466 88 G N 2.726 111.242 108.800 -0.475 0.000 2.432 88 G HA2 0.182 4.130 3.960 -0.019 0.000 0.239 88 G HA3 0.182 4.130 3.960 -0.019 0.000 0.239 88 G C -0.256 174.545 174.900 -0.166 0.000 1.291 88 G CA -0.471 44.306 45.100 -0.538 0.000 0.863 88 G HN 0.391 nan 8.290 nan 0.000 0.560 89 L N 1.950 123.223 121.223 0.084 0.000 2.295 89 L HA 0.653 4.981 4.340 -0.019 0.000 0.281 89 L C 0.382 177.285 176.870 0.055 0.000 1.018 89 L CA -0.420 54.463 54.840 0.071 0.000 0.841 89 L CB 1.166 43.254 42.059 0.049 0.000 1.218 89 L HN 0.709 nan 8.230 nan 0.000 0.424 90 A N 2.419 125.200 122.820 -0.065 0.000 2.593 90 A HA 0.760 5.069 4.320 -0.019 0.000 0.290 90 A C -1.868 175.527 177.584 -0.315 0.000 1.126 90 A CA -0.511 51.376 52.037 -0.249 0.000 0.695 90 A CB 1.108 19.905 19.000 -0.339 0.000 1.290 90 A HN 0.407 nan 8.150 nan 0.000 0.414 91 Y N 0.865 121.144 120.300 -0.035 0.000 2.327 91 Y HA 0.515 5.052 4.550 -0.020 0.000 0.336 91 Y C 0.349 176.124 175.900 -0.209 0.000 1.035 91 Y CA -0.524 57.529 58.100 -0.078 0.000 1.165 91 Y CB 0.842 39.345 38.460 0.072 0.000 1.181 91 Y HN 0.320 nan 8.280 nan 0.000 0.494 92 I N 4.318 124.783 120.570 -0.175 0.000 2.412 92 I HA 0.253 4.411 4.170 -0.019 0.000 0.296 92 I C -0.829 175.097 176.117 -0.319 0.000 0.987 92 I CA -1.493 59.691 61.300 -0.193 0.000 1.180 92 I CB 1.147 39.046 38.000 -0.169 0.000 1.340 92 I HN 0.539 nan 8.210 nan 0.000 0.455 93 Y N 3.436 123.705 120.300 -0.052 0.000 2.341 93 Y HA 0.615 5.155 4.550 -0.018 0.000 0.338 93 Y C 0.385 176.257 175.900 -0.046 0.000 0.965 93 Y CA -0.863 57.216 58.100 -0.036 0.000 1.108 93 Y CB 1.993 40.434 38.460 -0.032 0.000 1.180 93 Y HN 0.627 nan 8.280 nan 0.000 0.458 94 A N 2.709 125.576 122.820 0.077 0.000 2.256 94 A HA 0.479 4.787 4.320 -0.019 0.000 0.317 94 A C -0.332 177.277 177.584 0.042 0.000 1.318 94 A CA -0.658 51.395 52.037 0.028 0.000 0.894 94 A CB 0.018 19.003 19.000 -0.024 0.000 1.165 94 A HN 0.908 nan 8.150 nan 0.000 0.525 95 D N 2.087 122.507 120.400 0.033 0.000 2.689 95 D HA -0.211 4.417 4.640 -0.019 0.000 0.237 95 D C 1.213 177.539 176.300 0.045 0.000 1.148 95 D CA 2.459 56.474 54.000 0.025 0.000 0.656 95 D CB -1.204 39.601 40.800 0.008 0.000 1.050 95 D HN 1.848 nan 8.370 nan 0.000 0.426 96 G N -0.772 108.072 108.800 0.074 0.000 2.184 96 G HA2 -0.385 3.563 3.960 -0.019 0.000 0.264 96 G HA3 -0.385 3.563 3.960 -0.019 0.000 0.264 96 G C 0.279 175.293 174.900 0.190 0.000 0.975 96 G CA 0.877 46.023 45.100 0.078 0.000 0.642 96 G HN 0.481 nan 8.290 nan 0.000 0.536 97 K N 0.199 120.709 120.400 0.183 0.000 2.235 97 K HA 0.632 4.940 4.320 -0.019 0.000 0.266 97 K C 0.381 177.032 176.600 0.086 0.000 0.980 97 K CA -0.633 55.742 56.287 0.147 0.000 0.849 97 K CB 1.652 34.192 32.500 0.067 0.000 1.098 97 K HN 0.217 nan 8.250 nan 0.000 0.445 98 M N 4.694 124.278 119.600 -0.027 0.000 2.251 98 M HA -0.001 4.468 4.480 -0.019 0.000 0.346 98 M C 0.489 176.673 176.300 -0.193 0.000 1.499 98 M CA -0.041 55.007 55.300 -0.420 0.000 1.128 98 M CB 0.697 32.982 32.600 -0.525 0.000 1.809 98 M HN 0.544 nan 8.290 nan 0.000 0.464 99 V N 4.826 124.630 119.914 -0.184 0.000 2.407 99 V HA -0.308 3.801 4.120 -0.019 0.000 0.248 99 V C 1.636 177.722 176.094 -0.013 0.000 1.055 99 V CA 2.223 64.496 62.300 -0.044 0.000 1.049 99 V CB -1.094 30.703 31.823 -0.043 0.000 0.662 99 V HN 0.838 nan 8.190 nan 0.000 0.455 100 N N 0.245 118.909 118.700 -0.059 0.000 2.166 100 N HA -0.179 4.549 4.740 -0.019 0.000 0.186 100 N C 1.866 177.359 175.510 -0.029 0.000 1.019 100 N CA 1.345 54.391 53.050 -0.007 0.000 0.856 100 N CB -0.382 38.140 38.487 0.058 0.000 0.993 100 N HN 0.505 nan 8.380 nan 0.000 0.426 101 E N 0.925 121.078 120.200 -0.080 0.000 2.072 101 E HA -0.035 4.303 4.350 -0.019 0.000 0.190 101 E C 1.800 178.358 176.600 -0.070 0.000 0.982 101 E CA 0.886 57.210 56.400 -0.127 0.000 0.803 101 E CB -0.132 29.442 29.700 -0.210 0.000 0.755 101 E HN 0.298 nan 8.360 nan 0.000 0.453 102 A N 1.510 124.334 122.820 0.005 0.000 1.892 102 A HA -0.191 4.117 4.320 -0.019 0.000 0.218 102 A C 2.439 180.000 177.584 -0.038 0.000 1.188 102 A CA 1.496 53.589 52.037 0.093 0.000 0.631 102 A CB -0.853 18.324 19.000 0.295 0.000 0.822 102 A HN 0.310 nan 8.150 nan 0.000 0.447 103 L N -0.794 120.411 121.223 -0.030 0.000 2.046 103 L HA -0.176 4.153 4.340 -0.019 0.000 0.208 103 L C 2.529 179.281 176.870 -0.196 0.000 1.077 103 L CA 1.183 55.897 54.840 -0.210 0.000 0.747 103 L CB -0.434 41.584 42.059 -0.069 0.000 0.896 103 L HN 0.268 nan 8.230 nan 0.000 0.432 104 V N -0.563 119.292 119.914 -0.099 0.000 2.379 104 V HA -0.216 3.893 4.120 -0.019 0.000 0.245 104 V C 2.614 178.680 176.094 -0.046 0.000 1.044 104 V CA 1.450 63.720 62.300 -0.050 0.000 1.036 104 V CB -0.496 31.307 31.823 -0.034 0.000 0.664 104 V HN 0.385 nan 8.190 nan 0.000 0.453 105 R N 0.650 121.102 120.500 -0.081 0.000 2.127 105 R HA -0.125 4.204 4.340 -0.019 0.000 0.238 105 R C 1.972 178.225 176.300 -0.079 0.000 1.134 105 R CA 1.478 57.538 56.100 -0.067 0.000 0.975 105 R CB -0.437 29.830 30.300 -0.055 0.000 0.865 105 R HN 0.427 nan 8.270 nan 0.000 0.447 106 Q N -0.643 119.053 119.800 -0.173 0.000 2.365 106 Q HA 0.203 4.532 4.340 -0.019 0.000 0.203 106 Q C 0.540 176.419 176.000 -0.201 0.000 0.929 106 Q CA 0.725 56.394 55.803 -0.224 0.000 0.948 106 Q CB 0.540 28.994 28.738 -0.473 0.000 1.043 106 Q HN 0.584 nan 8.270 nan 0.000 0.505 107 G N 1.201 109.938 108.800 -0.106 0.000 2.160 107 G HA2 -0.263 3.685 3.960 -0.019 0.000 0.251 107 G HA3 -0.263 3.685 3.960 -0.019 0.000 0.251 107 G C 0.513 175.191 174.900 -0.370 0.000 1.008 107 G CA 0.374 45.402 45.100 -0.119 0.000 0.724 107 G HN 0.427 nan 8.290 nan 0.000 0.514 108 L N -0.513 120.513 121.223 -0.328 0.000 2.728 108 L HA 0.644 4.973 4.340 -0.019 0.000 0.238 108 L C 1.091 177.829 176.870 -0.220 0.000 1.143 108 L CA 0.614 55.258 54.840 -0.328 0.000 0.937 108 L CB 0.253 42.100 42.059 -0.354 0.000 1.225 108 L HN 0.611 nan 8.230 nan 0.000 0.507 109 A N -0.285 122.427 122.820 -0.179 0.000 2.589 109 A HA 0.591 4.900 4.320 -0.019 0.000 0.296 109 A C -1.104 176.460 177.584 -0.034 0.000 1.062 109 A CA -0.713 51.266 52.037 -0.097 0.000 0.686 109 A CB 1.560 20.529 19.000 -0.052 0.000 1.282 109 A HN -0.059 nan 8.150 nan 0.000 0.404 110 K N 0.606 121.004 120.400 -0.002 0.000 2.095 110 K HA 0.578 4.886 4.320 -0.019 0.000 0.252 110 K C -0.518 176.139 176.600 0.096 0.000 0.977 110 K CA -0.728 55.627 56.287 0.112 0.000 0.900 110 K CB 1.952 34.512 32.500 0.101 0.000 1.060 110 K HN 0.447 nan 8.250 nan 0.000 0.449 111 V N 2.500 122.481 119.914 0.111 0.000 2.521 111 V HA 0.041 4.149 4.120 -0.019 0.000 0.286 111 V C 0.687 176.820 176.094 0.064 0.000 1.034 111 V CA -0.255 62.085 62.300 0.067 0.000 1.045 111 V CB 0.642 32.489 31.823 0.041 0.000 0.974 111 V HN 0.886 nan 8.190 nan 0.000 0.480 112 A N 4.767 127.626 122.820 0.064 0.000 2.409 112 A HA 0.260 4.569 4.320 -0.019 0.000 0.246 112 A C -0.254 177.359 177.584 0.048 0.000 1.099 112 A CA -0.162 51.925 52.037 0.084 0.000 0.789 112 A CB -0.083 18.982 19.000 0.107 0.000 1.053 112 A HN 0.781 nan 8.150 nan 0.000 0.503 113 Y N 0.844 121.120 120.300 -0.040 0.000 2.544 113 Y HA 0.311 4.848 4.550 -0.021 0.000 0.330 113 Y C 0.246 175.919 175.900 -0.379 0.000 1.136 113 Y CA 0.702 58.693 58.100 -0.180 0.000 1.417 113 Y CB 0.322 38.675 38.460 -0.179 0.000 1.229 113 Y HN 0.381 nan 8.280 nan 0.000 0.532 114 V N 7.473 126.987 119.914 -0.666 0.000 2.567 114 V HA 0.160 4.269 4.120 -0.019 0.000 0.289 114 V C -1.008 174.738 176.094 -0.580 0.000 1.049 114 V CA -0.670 61.368 62.300 -0.435 0.000 0.969 114 V CB 0.956 32.621 31.823 -0.265 0.000 0.995 114 V HN 0.584 nan 8.190 nan 0.000 0.471 115 Y N 3.399 123.726 120.300 0.045 0.000 2.376 115 Y HA 0.415 4.953 4.550 -0.020 0.000 0.326 115 Y C 0.618 176.543 175.900 0.042 0.000 0.970 115 Y CA -1.043 57.096 58.100 0.065 0.000 1.248 115 Y CB 1.044 39.556 38.460 0.087 0.000 1.117 115 Y HN 0.516 nan 8.280 nan 0.000 0.476 116 K N 3.582 124.063 120.400 0.134 0.000 2.380 116 K HA 0.128 4.436 4.320 -0.019 0.000 0.267 116 K C -2.003 174.665 176.600 0.114 0.000 0.990 116 K CA -1.353 54.993 56.287 0.097 0.000 0.946 116 K CB 0.518 33.053 32.500 0.058 0.000 0.937 116 K HN 0.338 nan 8.250 nan 0.000 0.491 117 P HA 0.073 nan 4.420 nan 0.000 0.258 117 P C -0.732 176.619 177.300 0.084 0.000 1.416 117 P CA -0.031 63.112 63.100 0.072 0.000 0.927 117 P CB 0.103 31.838 31.700 0.057 0.000 1.444 118 N N 2.634 121.398 118.700 0.106 0.000 3.124 118 N HA 0.046 4.774 4.740 -0.019 0.000 0.284 118 N C 0.279 175.865 175.510 0.126 0.000 1.209 118 N CA 0.124 53.242 53.050 0.112 0.000 1.149 118 N CB -0.488 38.061 38.487 0.104 0.000 1.434 118 N HN 0.269 nan 8.380 nan 0.000 0.529 119 N N -1.862 116.908 118.700 0.117 0.000 2.261 119 N HA 0.027 4.755 4.740 -0.019 0.000 0.241 119 N C 0.599 176.157 175.510 0.079 0.000 1.374 119 N CA -0.286 52.829 53.050 0.109 0.000 0.802 119 N CB -0.330 38.189 38.487 0.052 0.000 1.339 119 N HN -0.168 nan 8.380 nan 0.000 0.498 120 T N 0.065 114.647 114.554 0.046 0.000 2.635 120 T HA -0.154 4.184 4.350 -0.019 0.000 0.267 120 T C 0.637 175.242 174.700 -0.158 0.000 1.040 120 T CA 1.532 63.561 62.100 -0.118 0.000 1.156 120 T CB -0.346 68.356 68.868 -0.277 0.000 0.863 120 T HN 0.420 nan 8.240 nan 0.000 0.430 121 H N 0.820 119.892 119.070 0.004 0.000 2.592 121 H HA 0.278 4.822 4.556 -0.020 0.000 0.291 121 H C 1.879 177.241 175.328 0.056 0.000 1.052 121 H CA -0.061 55.960 56.048 -0.046 0.000 1.175 121 H CB -0.219 29.369 29.762 -0.291 0.000 1.378 121 H HN 0.579 nan 8.280 nan 0.000 0.576 122 E N 0.911 121.199 120.200 0.147 0.000 2.058 122 E HA -0.225 4.113 4.350 -0.019 0.000 0.194 122 E C 1.440 178.086 176.600 0.076 0.000 0.997 122 E CA 0.965 57.425 56.400 0.099 0.000 0.801 122 E CB 0.467 30.196 29.700 0.048 0.000 0.746 122 E HN 0.185 nan 8.360 nan 0.000 0.450 123 Q N -0.084 119.764 119.800 0.080 0.000 2.045 123 Q HA -0.226 4.102 4.340 -0.019 0.000 0.206 123 Q C 2.037 178.101 176.000 0.107 0.000 0.991 123 Q CA 2.104 57.949 55.803 0.071 0.000 0.851 123 Q CB -0.775 28.002 28.738 0.066 0.000 0.911 123 Q HN 0.436 nan 8.270 nan 0.000 0.418 124 H N -0.240 118.845 119.070 0.024 0.000 2.290 124 H HA -0.069 4.476 4.556 -0.018 0.000 0.298 124 H C 1.794 177.121 175.328 -0.002 0.000 1.087 124 H CA 1.900 57.951 56.048 0.004 0.000 1.291 124 H CB -0.442 29.314 29.762 -0.011 0.000 1.369 124 H HN 0.226 nan 8.280 nan 0.000 0.492 125 L N -0.259 120.919 121.223 -0.075 0.000 2.083 125 L HA -0.118 4.210 4.340 -0.019 0.000 0.209 125 L C 2.866 179.690 176.870 -0.076 0.000 1.083 125 L CA 1.222 55.976 54.840 -0.144 0.000 0.752 125 L CB -0.305 41.734 42.059 -0.033 0.000 0.899 125 L HN 0.225 nan 8.230 nan 0.000 0.433 126 R N 0.071 120.556 120.500 -0.025 0.000 2.115 126 R HA -0.134 4.194 4.340 -0.019 0.000 0.230 126 R C 2.252 178.522 176.300 -0.049 0.000 1.111 126 R CA 1.062 57.143 56.100 -0.032 0.000 0.976 126 R CB -0.098 30.189 30.300 -0.023 0.000 0.870 126 R HN 0.369 nan 8.270 nan 0.000 0.445 127 K N -0.141 120.241 120.400 -0.030 0.000 2.057 127 K HA -0.034 4.274 4.320 -0.019 0.000 0.206 127 K C 2.138 178.705 176.600 -0.056 0.000 1.050 127 K CA 1.426 57.697 56.287 -0.027 0.000 0.935 127 K CB -0.005 32.511 32.500 0.027 0.000 0.715 127 K HN -0.020 nan 8.250 nan 0.000 0.439 128 S N 1.041 116.688 115.700 -0.088 0.000 2.402 128 S HA -0.168 4.291 4.470 -0.019 0.000 0.229 128 S C 1.894 176.445 174.600 -0.081 0.000 1.021 128 S CA 1.110 59.250 58.200 -0.099 0.000 0.974 128 S CB -0.079 63.021 63.200 -0.166 0.000 0.800 128 S HN 0.350 nan 8.310 nan 0.000 0.484 129 E N 1.107 121.261 120.200 -0.077 0.000 2.107 129 E HA -0.078 4.261 4.350 -0.019 0.000 0.191 129 E C 2.132 178.608 176.600 -0.206 0.000 0.982 129 E CA 0.830 57.190 56.400 -0.067 0.000 0.809 129 E CB -0.191 29.497 29.700 -0.019 0.000 0.756 129 E HN 0.474 nan 8.360 nan 0.000 0.459 130 A N 0.780 123.489 122.820 -0.185 0.000 1.933 130 A HA -0.243 4.065 4.320 -0.019 0.000 0.218 130 A C 2.107 179.568 177.584 -0.205 0.000 1.175 130 A CA 1.713 53.615 52.037 -0.225 0.000 0.628 130 A CB -0.543 18.368 19.000 -0.149 0.000 0.814 130 A HN 0.259 nan 8.150 nan 0.000 0.444 131 Q N -0.158 119.561 119.800 -0.136 0.000 2.046 131 Q HA -0.009 4.320 4.340 -0.019 0.000 0.200 131 Q C 2.089 178.026 176.000 -0.105 0.000 0.975 131 Q CA 2.148 57.891 55.803 -0.100 0.000 0.836 131 Q CB -0.645 28.057 28.738 -0.061 0.000 0.896 131 Q HN 0.549 nan 8.270 nan 0.000 0.428 132 A N 0.396 123.158 122.820 -0.096 0.000 1.972 132 A HA -0.222 4.087 4.320 -0.019 0.000 0.219 132 A C 1.889 179.407 177.584 -0.110 0.000 1.169 132 A CA 1.751 53.771 52.037 -0.029 0.000 0.635 132 A CB -0.418 18.639 19.000 0.095 0.000 0.810 132 A HN 0.420 nan 8.150 nan 0.000 0.446 133 K N -0.251 119.872 120.400 -0.461 0.000 2.062 133 K HA -0.127 4.182 4.320 -0.019 0.000 0.205 133 K C 2.126 178.572 176.600 -0.257 0.000 1.051 133 K CA 1.514 57.406 56.287 -0.658 0.000 0.941 133 K CB -0.164 31.740 32.500 -0.993 0.000 0.719 133 K HN 0.480 nan 8.250 nan 0.000 0.440 134 K N 2.046 122.321 120.400 -0.208 0.000 2.103 134 K HA -0.174 4.134 4.320 -0.019 0.000 0.207 134 K C 1.333 177.895 176.600 -0.063 0.000 1.048 134 K CA 1.622 57.840 56.287 -0.116 0.000 0.930 134 K CB 0.107 32.546 32.500 -0.102 0.000 0.716 134 K HN 0.141 nan 8.250 nan 0.000 0.444 135 E N 0.468 120.638 120.200 -0.050 0.000 2.489 135 E HA 0.020 4.358 4.350 -0.019 0.000 0.193 135 E C -0.567 176.044 176.600 0.018 0.000 1.057 135 E CA -0.018 56.375 56.400 -0.013 0.000 0.866 135 E CB 0.269 29.963 29.700 -0.009 0.000 0.916 135 E HN 0.200 nan 8.360 nan 0.000 0.500 136 K N 0.835 121.257 120.400 0.037 0.000 3.077 136 K HA -0.198 4.110 4.320 -0.019 0.000 0.264 136 K C -0.589 176.075 176.600 0.107 0.000 1.008 136 K CA 0.347 56.694 56.287 0.100 0.000 0.740 136 K CB -1.683 30.857 32.500 0.066 0.000 1.273 136 K HN 0.247 nan 8.250 nan 0.000 0.477 137 L N 1.081 122.378 121.223 0.123 0.000 2.326 137 L HA 0.148 4.477 4.340 -0.019 0.000 0.278 137 L C 1.513 178.332 176.870 -0.086 0.000 1.092 137 L CA -0.313 54.545 54.840 0.030 0.000 0.810 137 L CB 0.676 42.741 42.059 0.010 0.000 1.153 137 L HN 0.327 nan 8.230 nan 0.000 0.439 138 N N 1.937 120.504 118.700 -0.222 0.000 1.414 138 N HA -0.365 4.364 4.740 -0.019 0.000 0.142 138 N C 1.221 176.223 175.510 -0.847 0.000 0.587 138 N CA 2.404 55.044 53.050 -0.685 0.000 1.068 138 N CB -0.723 37.277 38.487 -0.811 0.000 1.317 138 N HN 0.596 nan 8.380 nan 0.000 0.463 139 I N 0.045 119.966 120.570 -1.082 0.000 2.236 139 I HA -0.237 3.922 4.170 -0.019 0.000 0.249 139 I C 1.705 177.479 176.117 -0.572 0.000 1.102 139 I CA 1.720 62.532 61.300 -0.813 0.000 1.365 139 I CB -0.370 37.000 38.000 -1.050 0.000 1.051 139 I HN 0.417 nan 8.210 nan 0.000 0.420 140 W N 1.043 122.259 121.300 -0.140 0.000 3.405 140 W HA 0.111 4.762 4.660 -0.015 0.000 0.300 140 W C 1.481 177.975 176.519 -0.041 0.000 1.286 140 W CA -0.448 56.854 57.345 -0.072 0.000 1.762 140 W CB -0.254 29.158 29.460 -0.080 0.000 1.087 140 W HN 0.054 nan 8.180 nan 0.000 0.703 141 S N 0.000 115.764 115.700 0.106 0.000 2.498 141 S HA 0.000 4.458 4.470 -0.019 0.000 0.327 141 S CA 0.000 58.263 58.200 0.105 0.000 1.107 141 S CB 0.000 63.251 63.200 0.085 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517