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 2hur_1_E DATA FIRST_RESID 2 DATA SEQUENCE AIERTFSIIK PNAVAKNVIG NIFARFEAAG FKIVGTKMLH LTVEQARGFY DATA SEQUENCE AEHDGKPFFD GLVEFMTSGP IVVSVLEGEN AVQRHRDLLG ATNPANALAG DATA SEQUENCE TLRADYADSL TENGTHGSDS VESAAREIAY FFGEGEVCPR TR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 I N 1.699 122.268 120.570 -0.003 0.000 2.471 3 I HA 0.323 4.493 4.170 0.000 0.000 0.286 3 I C 0.475 176.596 176.117 0.006 0.000 1.079 3 I CA 0.723 62.021 61.300 -0.004 0.000 1.398 3 I CB -0.023 37.971 38.000 -0.010 0.000 1.403 3 I HN 0.715 nan 8.210 nan 0.000 0.530 4 E N 6.031 126.241 120.200 0.016 0.000 2.359 4 E HA 0.612 4.962 4.350 0.000 0.000 0.266 4 E C -0.782 175.833 176.600 0.025 0.000 0.920 4 E CA -1.030 55.386 56.400 0.026 0.000 0.788 4 E CB 2.455 32.181 29.700 0.043 0.000 1.279 4 E HN 0.390 nan 8.360 nan 0.000 0.438 5 R N 0.467 120.979 120.500 0.020 0.000 2.494 5 R HA 0.503 4.843 4.340 0.000 0.000 0.305 5 R C -0.758 175.554 176.300 0.020 0.000 0.959 5 R CA -0.454 55.644 56.100 -0.002 0.000 0.864 5 R CB 2.186 32.475 30.300 -0.020 0.000 1.159 5 R HN 0.374 nan 8.270 nan 0.000 0.446 6 T N 1.735 116.277 114.554 -0.020 0.000 2.916 6 T HA 0.500 4.850 4.350 0.000 0.000 0.292 6 T C -1.441 173.276 174.700 0.029 0.000 1.064 6 T CA -0.571 61.548 62.100 0.030 0.000 1.011 6 T CB 0.917 69.798 68.868 0.021 0.000 1.152 6 T HN 0.372 nan 8.240 nan 0.000 0.510 7 F N 2.302 122.258 119.950 0.010 0.000 2.422 7 F HA 0.682 5.209 4.527 0.000 0.000 0.333 7 F C 0.033 175.896 175.800 0.106 0.000 1.095 7 F CA -0.323 57.723 58.000 0.075 0.000 1.038 7 F CB 1.487 40.642 39.000 0.258 0.000 1.156 7 F HN 0.497 nan 8.300 nan 0.000 0.483 8 S N 6.428 121.717 115.700 -0.686 0.000 2.536 8 S HA 0.745 5.215 4.470 0.000 0.000 0.287 8 S C -1.211 173.033 174.600 -0.592 0.000 1.101 8 S CA -0.629 57.322 58.200 -0.415 0.000 0.950 8 S CB 1.041 64.027 63.200 -0.357 0.000 1.056 8 S HN 0.598 nan 8.310 nan 0.000 0.481 9 I N 4.085 124.566 120.570 -0.149 0.000 2.498 9 I HA 0.459 4.629 4.170 0.000 0.000 0.290 9 I C -0.835 175.309 176.117 0.045 0.000 1.032 9 I CA -0.722 60.513 61.300 -0.108 0.000 1.073 9 I CB 1.980 39.992 38.000 0.020 0.000 1.251 9 I HN 0.576 nan 8.210 nan 0.000 0.426 10 I N 6.438 127.007 120.570 -0.001 0.000 2.307 10 I HA 0.257 4.427 4.170 0.000 0.000 0.289 10 I C 0.260 176.352 176.117 -0.042 0.000 1.021 10 I CA -0.585 60.713 61.300 -0.003 0.000 1.224 10 I CB 0.773 38.734 38.000 -0.066 0.000 1.376 10 I HN 0.503 nan 8.210 nan 0.000 0.470 11 K N 6.982 127.389 120.400 0.010 0.000 2.187 11 K HA 0.150 4.471 4.320 0.000 0.000 0.247 11 K C -1.578 174.960 176.600 -0.104 0.000 1.019 11 K CA -1.205 55.064 56.287 -0.030 0.000 0.893 11 K CB 0.221 32.806 32.500 0.141 0.000 1.025 11 K HN 0.217 nan 8.250 nan 0.000 0.500 12 P HA -0.267 nan 4.420 nan 0.000 0.217 12 P C 0.723 177.991 177.300 -0.053 0.000 1.151 12 P CA 1.501 64.443 63.100 -0.263 0.000 0.849 12 P CB -0.014 31.375 31.700 -0.518 0.000 0.787 13 N N -0.203 118.582 118.700 0.143 0.000 2.188 13 N HA -0.117 4.623 4.740 0.000 0.000 0.184 13 N C 1.603 177.155 175.510 0.071 0.000 1.018 13 N CA 1.821 54.973 53.050 0.171 0.000 0.858 13 N CB -1.059 37.586 38.487 0.263 0.000 0.989 13 N HN 0.076 nan 8.380 nan 0.000 0.426 14 A N 1.149 123.997 122.820 0.046 0.000 1.897 14 A HA 0.100 4.420 4.320 0.000 0.000 0.215 14 A C 2.570 180.107 177.584 -0.079 0.000 1.181 14 A CA 1.018 53.045 52.037 -0.017 0.000 0.620 14 A CB -0.678 18.296 19.000 -0.042 0.000 0.821 14 A HN 0.139 nan 8.150 nan 0.000 0.443 15 V N 0.051 119.908 119.914 -0.095 0.000 2.343 15 V HA -0.249 3.872 4.120 0.000 0.000 0.247 15 V C 3.037 179.075 176.094 -0.093 0.000 1.051 15 V CA 1.898 64.123 62.300 -0.125 0.000 1.036 15 V CB -1.148 30.590 31.823 -0.143 0.000 0.654 15 V HN 0.592 nan 8.190 nan 0.000 0.451 16 A N -0.515 122.267 122.820 -0.064 0.000 1.972 16 A HA -0.206 4.114 4.320 0.000 0.000 0.219 16 A C 2.185 179.751 177.584 -0.031 0.000 1.169 16 A CA 1.616 53.628 52.037 -0.042 0.000 0.635 16 A CB -0.371 18.619 19.000 -0.016 0.000 0.810 16 A HN 0.554 nan 8.150 nan 0.000 0.446 17 K N -0.357 120.027 120.400 -0.026 0.000 2.487 17 K HA 0.018 4.338 4.320 0.000 0.000 0.192 17 K C -0.361 176.216 176.600 -0.038 0.000 1.027 17 K CA 0.231 56.509 56.287 -0.015 0.000 1.054 17 K CB 0.008 32.516 32.500 0.013 0.000 0.824 17 K HN 0.472 nan 8.250 nan 0.000 0.510 18 N N 0.810 119.468 118.700 -0.070 0.000 2.738 18 N HA -0.120 4.620 4.740 0.000 0.000 0.249 18 N C 0.066 175.506 175.510 -0.117 0.000 1.047 18 N CA 1.036 54.030 53.050 -0.094 0.000 0.707 18 N CB -1.523 36.925 38.487 -0.067 0.000 0.937 18 N HN 0.173 nan 8.380 nan 0.000 0.545 19 V N -3.034 116.782 119.914 -0.164 0.000 3.085 19 V HA 0.280 4.401 4.120 0.000 0.000 0.345 19 V C 1.866 177.737 176.094 -0.372 0.000 1.397 19 V CA -0.264 61.894 62.300 -0.238 0.000 1.165 19 V CB -0.222 31.449 31.823 -0.254 0.000 1.153 19 V HN 0.235 nan 8.190 nan 0.000 0.495 20 I N 2.147 122.505 120.570 -0.352 0.000 2.163 20 I HA -0.112 4.058 4.170 0.000 0.000 0.243 20 I C 2.702 178.478 176.117 -0.569 0.000 1.085 20 I CA 2.225 63.218 61.300 -0.512 0.000 1.347 20 I CB -0.673 37.012 38.000 -0.525 0.000 1.044 20 I HN 0.478 nan 8.210 nan 0.000 0.408 21 G N 0.528 109.104 108.800 -0.372 0.000 2.418 21 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 21 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 21 G C 1.370 176.167 174.900 -0.172 0.000 1.158 21 G CA 1.108 46.071 45.100 -0.228 0.000 0.771 21 G HN 0.449 nan 8.290 nan 0.000 0.545 22 N N 0.119 118.689 118.700 -0.216 0.000 2.104 22 N HA -0.060 4.680 4.740 0.000 0.000 0.190 22 N C 2.149 177.491 175.510 -0.281 0.000 1.024 22 N CA 0.936 53.877 53.050 -0.181 0.000 0.853 22 N CB -0.144 38.242 38.487 -0.169 0.000 1.008 22 N HN 0.308 nan 8.380 nan 0.000 0.424 23 I N 0.189 120.453 120.570 -0.509 0.000 2.202 23 I HA -0.241 3.929 4.170 0.000 0.000 0.242 23 I C 1.699 177.423 176.117 -0.656 0.000 1.091 23 I CA 1.119 62.039 61.300 -0.632 0.000 1.368 23 I CB -0.296 37.289 38.000 -0.691 0.000 1.058 23 I HN 0.168 nan 8.210 nan 0.000 0.410 24 F N 0.874 120.469 119.950 -0.593 0.000 2.126 24 F HA -0.285 4.242 4.527 0.000 0.000 0.299 24 F C 2.690 178.389 175.800 -0.169 0.000 1.096 24 F CA 0.646 58.434 58.000 -0.353 0.000 1.255 24 F CB -0.226 38.703 39.000 -0.119 0.000 0.997 24 F HN 0.087 nan 8.300 nan 0.000 0.479 25 A N 0.122 122.973 122.820 0.052 0.000 1.933 25 A HA -0.173 4.148 4.320 0.000 0.000 0.218 25 A C 2.179 179.801 177.584 0.063 0.000 1.175 25 A CA 1.113 53.184 52.037 0.058 0.000 0.628 25 A CB -0.436 18.585 19.000 0.035 0.000 0.814 25 A HN 0.156 nan 8.150 nan 0.000 0.444 26 R N -0.807 119.695 120.500 0.003 0.000 2.075 26 R HA -0.033 4.307 4.340 0.000 0.000 0.232 26 R C 1.931 178.373 176.300 0.238 0.000 1.126 26 R CA 1.299 57.448 56.100 0.083 0.000 0.963 26 R CB -1.088 29.241 30.300 0.047 0.000 0.858 26 R HN 0.727 nan 8.270 nan 0.000 0.435 27 F N 1.294 121.323 119.950 0.131 0.000 2.095 27 F HA -0.209 4.318 4.527 0.000 0.000 0.298 27 F C 2.362 178.299 175.800 0.229 0.000 1.104 27 F CA 0.952 59.037 58.000 0.140 0.000 1.232 27 F CB -0.147 38.815 39.000 -0.063 0.000 0.987 27 F HN 0.155 nan 8.300 nan 0.000 0.475 28 E N 0.373 120.762 120.200 0.315 0.000 2.106 28 E HA -0.158 4.193 4.350 0.000 0.000 0.192 28 E C 2.262 178.949 176.600 0.145 0.000 0.984 28 E CA 0.819 57.331 56.400 0.188 0.000 0.806 28 E CB -0.232 29.534 29.700 0.111 0.000 0.750 28 E HN 0.370 nan 8.360 nan 0.000 0.458 29 A N 1.242 124.150 122.820 0.146 0.000 2.015 29 A HA 0.015 4.335 4.320 0.000 0.000 0.219 29 A C 2.222 179.867 177.584 0.101 0.000 1.163 29 A CA 1.294 53.393 52.037 0.103 0.000 0.646 29 A CB -0.260 18.797 19.000 0.096 0.000 0.806 29 A HN 0.249 nan 8.150 nan 0.000 0.448 30 A N -1.793 121.130 122.820 0.172 0.000 2.238 30 A HA 0.426 4.746 4.320 0.000 0.000 0.208 30 A C 1.667 179.192 177.584 -0.098 0.000 1.177 30 A CA 1.114 53.223 52.037 0.121 0.000 0.804 30 A CB -0.848 18.353 19.000 0.335 0.000 0.823 30 A HN 1.795 nan 8.150 nan 0.000 0.482 31 G N -1.948 106.817 108.800 -0.058 0.000 2.157 31 G HA2 -0.234 3.726 3.960 0.000 0.000 0.239 31 G HA3 -0.234 3.726 3.960 0.000 0.000 0.239 31 G C -0.044 174.711 174.900 -0.241 0.000 0.982 31 G CA 0.022 45.019 45.100 -0.172 0.000 0.650 31 G HN 0.330 nan 8.290 nan 0.000 0.527 32 F N 1.031 120.969 119.950 -0.019 0.000 2.375 32 F HA 0.590 5.117 4.527 -0.000 0.000 0.333 32 F C 1.031 176.778 175.800 -0.088 0.000 1.104 32 F CA -0.233 57.718 58.000 -0.082 0.000 1.149 32 F CB 1.056 39.961 39.000 -0.159 0.000 1.190 32 F HN -0.173 nan 8.300 nan 0.000 0.533 33 K N 3.349 123.794 120.400 0.075 0.000 2.235 33 K HA 0.477 4.797 4.320 0.000 0.000 0.266 33 K C -0.774 175.780 176.600 -0.076 0.000 0.980 33 K CA -0.562 55.720 56.287 -0.008 0.000 0.849 33 K CB 1.669 34.152 32.500 -0.028 0.000 1.098 33 K HN 0.508 nan 8.250 nan 0.000 0.445 34 I N 3.964 124.455 120.570 -0.131 0.000 2.436 34 I HA -0.051 4.120 4.170 0.000 0.000 0.289 34 I C 1.241 177.252 176.117 -0.176 0.000 1.083 34 I CA -0.118 61.042 61.300 -0.234 0.000 1.372 34 I CB 0.688 38.478 38.000 -0.350 0.000 1.408 34 I HN 0.484 nan 8.210 nan 0.000 0.516 35 V N 2.646 122.445 119.914 -0.192 0.000 3.528 35 V HA 0.568 4.689 4.120 0.000 0.000 0.294 35 V C 0.604 176.587 176.094 -0.185 0.000 1.404 35 V CA 0.089 62.297 62.300 -0.154 0.000 1.065 35 V CB 0.057 31.800 31.823 -0.132 0.000 0.904 35 V HN 0.768 nan 8.190 nan 0.000 0.435 36 G N -1.109 107.538 108.800 -0.256 0.000 2.755 36 G HA2 0.557 4.517 3.960 0.000 0.000 0.297 36 G HA3 0.557 4.517 3.960 0.000 0.000 0.297 36 G C -1.238 173.574 174.900 -0.147 0.000 1.441 36 G CA 0.204 45.132 45.100 -0.287 0.000 0.964 36 G HN 0.309 nan 8.290 nan 0.000 0.540 37 T N -0.158 114.513 114.554 0.194 0.000 2.977 37 T HA 0.675 5.025 4.350 0.000 0.000 0.345 37 T C -1.665 173.237 174.700 0.337 0.000 1.562 37 T CA -0.636 61.655 62.100 0.319 0.000 1.090 37 T CB 1.423 70.422 68.868 0.218 0.000 1.383 37 T HN 1.248 nan 8.240 nan 0.000 0.484 38 K N 2.857 123.409 120.400 0.254 0.000 2.578 38 K HA 0.598 4.918 4.320 0.000 0.000 0.269 38 K C -1.296 175.320 176.600 0.027 0.000 0.941 38 K CA -1.066 55.286 56.287 0.108 0.000 0.847 38 K CB 1.940 34.464 32.500 0.039 0.000 1.397 38 K HN 0.617 nan 8.250 nan 0.000 0.422 39 M N 4.060 123.662 119.600 0.005 0.000 2.264 39 M HA 0.493 4.973 4.480 0.000 0.000 0.352 39 M C -1.568 174.710 176.300 -0.038 0.000 1.173 39 M CA -0.688 54.590 55.300 -0.037 0.000 1.075 39 M CB 0.791 33.368 32.600 -0.038 0.000 1.621 39 M HN 0.755 nan 8.290 nan 0.000 0.457 40 L N 1.565 122.755 121.223 -0.054 0.000 2.568 40 L HA 0.596 4.936 4.340 0.000 0.000 0.257 40 L C -1.545 175.336 176.870 0.018 0.000 1.024 40 L CA -0.748 54.087 54.840 -0.009 0.000 0.854 40 L CB 1.851 43.906 42.059 -0.008 0.000 1.460 40 L HN 0.773 nan 8.230 nan 0.000 0.409 41 H N 0.859 119.907 119.070 -0.038 0.000 2.685 41 H HA 0.652 5.208 4.556 0.000 0.000 0.307 41 H C -0.949 174.371 175.328 -0.013 0.000 1.017 41 H CA -0.851 55.173 56.048 -0.040 0.000 1.237 41 H CB 1.098 30.838 29.762 -0.036 0.000 1.409 41 H HN 0.695 nan 8.280 nan 0.000 0.488 42 L N 4.573 125.946 121.223 0.250 0.000 2.485 42 L HA 0.059 4.400 4.340 0.000 0.000 0.275 42 L C 0.995 177.957 176.870 0.154 0.000 1.207 42 L CA 0.100 55.053 54.840 0.189 0.000 0.855 42 L CB 0.656 42.812 42.059 0.163 0.000 1.114 42 L HN 0.713 nan 8.230 nan 0.000 0.485 43 T N -0.904 113.703 114.554 0.089 0.000 2.881 43 T HA 0.265 4.615 4.350 0.000 0.000 0.278 43 T C 1.199 175.937 174.700 0.062 0.000 0.982 43 T CA -1.004 61.117 62.100 0.035 0.000 0.989 43 T CB 1.601 70.478 68.868 0.014 0.000 1.058 43 T HN 0.242 nan 8.240 nan 0.000 0.529 44 V N 0.798 120.734 119.914 0.037 0.000 2.407 44 V HA -0.096 4.024 4.120 0.000 0.000 0.248 44 V C 2.825 178.961 176.094 0.071 0.000 1.055 44 V CA 2.258 64.584 62.300 0.044 0.000 1.049 44 V CB -1.135 30.700 31.823 0.020 0.000 0.662 44 V HN 1.036 nan 8.190 nan 0.000 0.455 45 E N 0.631 120.868 120.200 0.062 0.000 2.058 45 E HA -0.266 4.084 4.350 0.000 0.000 0.194 45 E C 2.215 178.884 176.600 0.116 0.000 0.997 45 E CA 1.854 58.299 56.400 0.074 0.000 0.801 45 E CB -0.302 29.424 29.700 0.044 0.000 0.746 45 E HN 0.665 nan 8.360 nan 0.000 0.450 46 Q N -0.417 119.457 119.800 0.123 0.000 2.084 46 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 46 Q C 2.255 178.404 176.000 0.249 0.000 0.978 46 Q CA 1.440 57.359 55.803 0.194 0.000 0.844 46 Q CB -0.251 28.592 28.738 0.175 0.000 0.898 46 Q HN 0.423 nan 8.270 nan 0.000 0.426 47 A N 1.232 124.181 122.820 0.215 0.000 1.902 47 A HA -0.180 4.140 4.320 0.000 0.000 0.217 47 A C 1.965 179.732 177.584 0.305 0.000 1.181 47 A CA 1.274 53.480 52.037 0.282 0.000 0.623 47 A CB -0.364 18.771 19.000 0.226 0.000 0.818 47 A HN 0.192 nan 8.150 nan 0.000 0.443 48 R N -0.936 119.699 120.500 0.226 0.000 2.235 48 R HA -0.044 4.296 4.340 0.000 0.000 0.213 48 R C 2.108 178.545 176.300 0.228 0.000 1.059 48 R CA 0.736 57.000 56.100 0.274 0.000 0.997 48 R CB -0.286 30.148 30.300 0.224 0.000 0.884 48 R HN 0.537 nan 8.270 nan 0.000 0.462 49 G N -0.393 108.525 108.800 0.196 0.000 2.494 49 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 49 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 49 G C 1.042 175.924 174.900 -0.030 0.000 1.140 49 G CA -0.109 45.097 45.100 0.177 0.000 0.801 49 G HN 0.227 nan 8.290 nan 0.000 0.536 50 F N 0.090 119.804 119.950 -0.393 0.000 2.262 50 F HA 0.283 4.810 4.527 -0.000 0.000 0.292 50 F C 1.496 176.984 175.800 -0.521 0.000 1.081 50 F CA 0.276 57.746 58.000 -0.884 0.000 1.355 50 F CB 0.359 38.753 39.000 -1.010 0.000 1.069 50 F HN 0.102 nan 8.300 nan 0.000 0.506 51 Y N 0.408 120.699 120.300 -0.016 0.000 2.532 51 Y HA 0.413 4.964 4.550 0.001 0.000 0.283 51 Y C 2.014 178.046 175.900 0.221 0.000 1.181 51 Y CA -0.109 58.017 58.100 0.044 0.000 1.256 51 Y CB -1.094 37.409 38.460 0.072 0.000 1.112 51 Y HN 0.168 nan 8.280 nan 0.000 0.521 52 A N 1.062 123.985 122.820 0.172 0.000 1.909 52 A HA -0.379 3.941 4.320 0.000 0.000 0.221 52 A C 2.250 179.823 177.584 -0.019 0.000 1.223 52 A CA 2.492 54.573 52.037 0.074 0.000 0.658 52 A CB -0.713 18.288 19.000 0.001 0.000 0.831 52 A HN 0.671 nan 8.150 nan 0.000 0.462 53 E N -0.978 119.229 120.200 0.012 0.000 2.187 53 E HA -0.324 4.026 4.350 0.000 0.000 0.199 53 E C 1.550 178.059 176.600 -0.152 0.000 1.004 53 E CA 1.845 58.204 56.400 -0.070 0.000 0.813 53 E CB -0.685 28.965 29.700 -0.082 0.000 0.736 53 E HN 0.831 nan 8.360 nan 0.000 0.468 54 H N 0.726 119.722 119.070 -0.122 0.000 2.535 54 H HA 0.104 4.661 4.556 0.000 0.000 0.273 54 H C 0.003 174.821 175.328 -0.851 0.000 0.983 54 H CA 0.683 56.601 56.048 -0.216 0.000 1.238 54 H CB -0.282 29.560 29.762 0.133 0.000 1.412 54 H HN 0.189 nan 8.280 nan 0.000 0.562 55 D N -0.028 119.652 120.400 -1.200 0.000 2.451 55 D HA 0.199 4.839 4.640 0.000 0.000 0.254 55 D C 1.341 177.259 176.300 -0.637 0.000 1.204 55 D CA 1.435 54.535 54.000 -1.499 0.000 0.896 55 D CB 0.026 40.333 40.800 -0.822 0.000 1.136 55 D HN 0.521 nan 8.370 nan 0.000 0.499 56 G N 3.462 111.980 108.800 -0.471 0.000 2.545 56 G HA2 -0.197 3.764 3.960 0.000 0.000 0.195 56 G HA3 -0.197 3.764 3.960 0.000 0.000 0.195 56 G C 0.175 175.007 174.900 -0.114 0.000 1.009 56 G CA -0.326 44.650 45.100 -0.206 0.000 0.703 56 G HN 0.558 nan 8.290 nan 0.000 0.479 57 K N 1.606 121.921 120.400 -0.143 0.000 2.168 57 K HA 0.395 4.715 4.320 0.000 0.000 0.258 57 K C -1.021 175.601 176.600 0.036 0.000 1.010 57 K CA -1.077 55.206 56.287 -0.006 0.000 0.929 57 K CB 1.622 34.112 32.500 -0.016 0.000 0.998 57 K HN 0.069 nan 8.250 nan 0.000 0.479 58 P HA -0.167 nan 4.420 nan 0.000 0.215 58 P C 1.020 178.435 177.300 0.190 0.000 1.157 58 P CA 1.508 64.714 63.100 0.176 0.000 0.859 58 P CB -0.056 31.764 31.700 0.200 0.000 0.786 59 F N -2.241 117.776 119.950 0.112 0.000 2.771 59 F HA 0.154 4.681 4.527 0.000 0.000 0.299 59 F C 1.811 177.687 175.800 0.126 0.000 1.177 59 F CA -0.892 57.163 58.000 0.091 0.000 1.450 59 F CB -1.782 37.258 39.000 0.068 0.000 1.114 59 F HN -0.252 nan 8.300 nan 0.000 0.587 60 F N 2.340 121.920 119.950 -0.617 0.000 2.069 60 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 60 F C 1.955 177.618 175.800 -0.230 0.000 1.113 60 F CA 1.982 59.672 58.000 -0.517 0.000 1.214 60 F CB -0.718 38.085 39.000 -0.328 0.000 0.978 60 F HN -0.047 nan 8.300 nan 0.000 0.474 61 D N -0.140 120.152 120.400 -0.180 0.000 2.144 61 D HA -0.110 4.530 4.640 0.000 0.000 0.199 61 D C 2.476 178.673 176.300 -0.171 0.000 0.984 61 D CA 1.400 55.273 54.000 -0.212 0.000 0.834 61 D CB -1.008 39.766 40.800 -0.043 0.000 0.955 61 D HN 0.453 nan 8.370 nan 0.000 0.465 62 G N 0.679 109.431 108.800 -0.079 0.000 2.402 62 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 62 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 62 G C 1.586 176.477 174.900 -0.015 0.000 1.162 62 G CA 0.572 45.667 45.100 -0.008 0.000 0.777 62 G HN 0.264 nan 8.290 nan 0.000 0.539 63 L N 0.926 122.094 121.223 -0.092 0.000 2.017 63 L HA -0.010 4.330 4.340 0.000 0.000 0.208 63 L C 2.856 179.591 176.870 -0.225 0.000 1.073 63 L CA 1.545 56.309 54.840 -0.128 0.000 0.745 63 L CB -0.569 41.311 42.059 -0.298 0.000 0.894 63 L HN 0.072 nan 8.230 nan 0.000 0.432 64 V N -0.125 119.553 119.914 -0.394 0.000 2.427 64 V HA -0.278 3.842 4.120 0.000 0.000 0.248 64 V C 2.589 178.605 176.094 -0.131 0.000 1.051 64 V CA 1.933 64.044 62.300 -0.315 0.000 1.048 64 V CB -0.697 30.849 31.823 -0.462 0.000 0.666 64 V HN 0.619 nan 8.190 nan 0.000 0.456 65 E N -0.120 120.027 120.200 -0.088 0.000 2.051 65 E HA -0.269 4.081 4.350 0.000 0.000 0.192 65 E C 2.130 178.765 176.600 0.058 0.000 0.991 65 E CA 1.751 58.147 56.400 -0.006 0.000 0.799 65 E CB -0.239 29.468 29.700 0.011 0.000 0.748 65 E HN 0.616 nan 8.360 nan 0.000 0.449 66 F N 0.496 120.407 119.950 -0.064 0.000 2.113 66 F HA -0.182 4.345 4.527 0.001 0.000 0.297 66 F C 2.071 177.850 175.800 -0.036 0.000 1.103 66 F CA 1.045 59.019 58.000 -0.043 0.000 1.248 66 F CB 0.031 39.006 39.000 -0.041 0.000 0.999 66 F HN 0.056 nan 8.300 nan 0.000 0.475 67 M N 0.615 120.058 119.600 -0.260 0.000 2.549 67 M HA -0.069 4.411 4.480 0.000 0.000 0.260 67 M C 1.703 177.891 176.300 -0.188 0.000 1.076 67 M CA 1.563 56.667 55.300 -0.328 0.000 1.090 67 M CB -1.691 30.867 32.600 -0.070 0.000 1.418 67 M HN 0.358 nan 8.290 nan 0.000 0.486 68 T N -3.978 110.521 114.554 -0.092 0.000 3.085 68 T HA 0.126 4.476 4.350 0.000 0.000 0.264 68 T C 1.481 176.242 174.700 0.101 0.000 1.019 68 T CA 0.461 62.589 62.100 0.047 0.000 0.910 68 T CB -0.284 68.629 68.868 0.075 0.000 1.059 68 T HN 0.343 nan 8.240 nan 0.000 0.542 69 S N 0.436 116.096 115.700 -0.066 0.000 2.489 69 S HA 0.475 4.946 4.470 0.000 0.000 0.228 69 S C 1.101 175.630 174.600 -0.118 0.000 0.995 69 S CA 0.223 58.407 58.200 -0.026 0.000 0.934 69 S CB -0.173 63.024 63.200 -0.006 0.000 0.771 69 S HN 0.920 nan 8.310 nan 0.000 0.522 70 G N 0.241 108.797 108.800 -0.408 0.000 2.506 70 G HA2 0.542 4.502 3.960 0.000 0.000 0.292 70 G HA3 0.542 4.502 3.960 0.000 0.000 0.292 70 G C -3.625 170.796 174.900 -0.798 0.000 1.425 70 G CA -1.266 43.480 45.100 -0.589 0.000 0.788 70 G HN 0.027 nan 8.290 nan 0.000 0.490 71 P HA 0.436 nan 4.420 nan 0.000 0.269 71 P C -0.107 177.028 177.300 -0.275 0.000 1.215 71 P CA -0.131 62.745 63.100 -0.373 0.000 0.780 71 P CB 0.729 32.310 31.700 -0.197 0.000 0.898 72 I N -2.307 118.134 120.570 -0.216 0.000 3.145 72 I HA 0.715 4.885 4.170 0.000 0.000 0.313 72 I C -1.269 174.752 176.117 -0.159 0.000 1.122 72 I CA -1.439 59.746 61.300 -0.192 0.000 0.987 72 I CB 2.308 40.186 38.000 -0.204 0.000 1.236 72 I HN -0.096 nan 8.210 nan 0.000 0.453 73 V N 3.324 123.153 119.914 -0.142 0.000 2.444 73 V HA 0.492 4.612 4.120 0.000 0.000 0.294 73 V C -0.097 175.937 176.094 -0.100 0.000 1.022 73 V CA -0.627 61.619 62.300 -0.090 0.000 0.850 73 V CB 1.650 33.430 31.823 -0.071 0.000 0.992 73 V HN 0.628 nan 8.190 nan 0.000 0.426 74 V N 2.388 122.231 119.914 -0.119 0.000 2.483 74 V HA 0.967 5.087 4.120 0.000 0.000 0.295 74 V C -0.138 176.012 176.094 0.093 0.000 1.035 74 V CA -0.159 62.016 62.300 -0.209 0.000 0.896 74 V CB 1.656 33.248 31.823 -0.384 0.000 0.986 74 V HN 0.783 nan 8.190 nan 0.000 0.447 75 S N 2.251 117.902 115.700 -0.083 0.000 2.618 75 S HA 0.809 5.279 4.470 0.000 0.000 0.277 75 S C -0.853 173.596 174.600 -0.252 0.000 1.138 75 S CA -0.712 57.456 58.200 -0.054 0.000 0.844 75 S CB 2.057 65.197 63.200 -0.100 0.000 1.127 75 S HN 0.849 nan 8.310 nan 0.000 0.474 76 V N 2.218 121.900 119.914 -0.387 0.000 2.409 76 V HA 0.516 4.636 4.120 0.000 0.000 0.291 76 V C -0.912 174.964 176.094 -0.364 0.000 1.020 76 V CA -0.525 61.558 62.300 -0.361 0.000 0.848 76 V CB 1.070 32.610 31.823 -0.473 0.000 0.990 76 V HN 0.663 nan 8.190 nan 0.000 0.430 77 L N 4.229 125.221 121.223 -0.385 0.000 2.329 77 L HA 0.685 5.025 4.340 0.000 0.000 0.279 77 L C -0.153 176.627 176.870 -0.150 0.000 1.014 77 L CA -0.379 54.232 54.840 -0.382 0.000 0.814 77 L CB 2.068 43.650 42.059 -0.796 0.000 1.257 77 L HN 0.645 nan 8.230 nan 0.000 0.424 78 E N 1.425 121.601 120.200 -0.040 0.000 2.212 78 E HA 0.783 5.133 4.350 0.000 0.000 0.268 78 E C -0.719 175.914 176.600 0.054 0.000 0.902 78 E CA -0.546 55.859 56.400 0.007 0.000 0.779 78 E CB 2.492 32.171 29.700 -0.036 0.000 1.172 78 E HN 0.767 nan 8.360 nan 0.000 0.409 79 G N 2.248 111.063 108.800 0.025 0.000 2.321 79 G HA2 0.085 4.045 3.960 0.000 0.000 0.298 79 G HA3 0.085 4.045 3.960 0.000 0.000 0.298 79 G C -1.430 173.443 174.900 -0.044 0.000 1.385 79 G CA -0.957 44.114 45.100 -0.049 0.000 0.856 79 G HN 0.520 nan 8.290 nan 0.000 0.584 80 E N 0.560 120.712 120.200 -0.080 0.000 2.417 80 E HA 0.198 4.548 4.350 0.000 0.000 0.261 80 E C 1.079 177.655 176.600 -0.040 0.000 1.000 80 E CA 0.891 57.259 56.400 -0.053 0.000 0.919 80 E CB 0.022 29.684 29.700 -0.062 0.000 0.955 80 E HN 0.708 nan 8.360 nan 0.000 0.455 81 N N 2.647 121.347 118.700 -0.001 0.000 2.708 81 N HA -0.351 4.389 4.740 0.000 0.000 0.249 81 N C 0.561 176.116 175.510 0.075 0.000 1.097 81 N CA 0.283 53.349 53.050 0.027 0.000 0.710 81 N CB -0.647 37.848 38.487 0.013 0.000 1.032 81 N HN 0.573 nan 8.380 nan 0.000 0.551 82 A N -0.377 122.506 122.820 0.105 0.000 1.940 82 A HA -0.132 4.188 4.320 0.000 0.000 0.219 82 A C 2.119 179.867 177.584 0.274 0.000 1.176 82 A CA 1.922 54.122 52.037 0.272 0.000 0.631 82 A CB -0.411 18.738 19.000 0.249 0.000 0.814 82 A HN 0.286 nan 8.150 nan 0.000 0.446 83 V N -0.271 119.739 119.914 0.160 0.000 2.255 83 V HA -0.302 3.818 4.120 0.000 0.000 0.247 83 V C 2.773 178.956 176.094 0.149 0.000 1.051 83 V CA 2.467 64.854 62.300 0.145 0.000 1.018 83 V CB -0.779 31.106 31.823 0.103 0.000 0.641 83 V HN 0.709 nan 8.190 nan 0.000 0.445 84 Q N 0.189 120.062 119.800 0.122 0.000 2.079 84 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 84 Q C 2.279 178.364 176.000 0.141 0.000 0.974 84 Q CA 1.696 57.561 55.803 0.102 0.000 0.840 84 Q CB -0.313 28.468 28.738 0.072 0.000 0.898 84 Q HN 0.529 nan 8.270 nan 0.000 0.430 85 R N -1.059 119.561 120.500 0.200 0.000 2.096 85 R HA -0.145 4.195 4.340 0.000 0.000 0.235 85 R C 2.377 178.951 176.300 0.455 0.000 1.127 85 R CA 1.409 57.672 56.100 0.272 0.000 0.968 85 R CB -0.563 29.853 30.300 0.193 0.000 0.861 85 R HN 0.558 nan 8.270 nan 0.000 0.440 86 H N 1.005 120.265 119.070 0.316 0.000 2.357 86 H HA -0.044 4.512 4.556 0.000 0.000 0.301 86 H C 1.958 177.295 175.328 0.016 0.000 1.082 86 H CA 1.278 57.322 56.048 -0.007 0.000 1.342 86 H CB 0.287 29.872 29.762 -0.295 0.000 1.389 86 H HN 0.096 nan 8.280 nan 0.000 0.511 87 R N 0.287 120.772 120.500 -0.025 0.000 2.096 87 R HA -0.112 4.228 4.340 0.000 0.000 0.235 87 R C 1.920 178.213 176.300 -0.013 0.000 1.127 87 R CA 1.460 57.503 56.100 -0.095 0.000 0.968 87 R CB -0.052 30.231 30.300 -0.028 0.000 0.861 87 R HN 0.452 nan 8.270 nan 0.000 0.440 88 D N 0.904 121.342 120.400 0.064 0.000 2.117 88 D HA -0.155 4.485 4.640 0.000 0.000 0.197 88 D C 1.870 178.227 176.300 0.095 0.000 0.987 88 D CA 0.885 54.931 54.000 0.077 0.000 0.829 88 D CB -0.202 40.655 40.800 0.095 0.000 0.961 88 D HN 0.068 nan 8.370 nan 0.000 0.460 89 L N 0.684 121.998 121.223 0.152 0.000 2.046 89 L HA -0.103 4.238 4.340 0.000 0.000 0.208 89 L C 2.154 179.100 176.870 0.128 0.000 1.077 89 L CA 1.356 56.310 54.840 0.191 0.000 0.747 89 L CB -0.461 41.800 42.059 0.336 0.000 0.896 89 L HN -0.005 nan 8.230 nan 0.000 0.432 90 L N -0.514 120.735 121.223 0.043 0.000 2.093 90 L HA 0.136 4.476 4.340 0.000 0.000 0.208 90 L C 1.415 178.303 176.870 0.029 0.000 1.085 90 L CA 0.570 55.419 54.840 0.016 0.000 0.755 90 L CB -1.248 40.740 42.059 -0.118 0.000 0.904 90 L HN 0.566 nan 8.230 nan 0.000 0.435 91 G N -0.749 108.061 108.800 0.017 0.000 2.728 91 G HA2 -0.103 3.857 3.960 0.000 0.000 0.294 91 G HA3 -0.103 3.857 3.960 0.000 0.000 0.294 91 G C -0.126 174.781 174.900 0.012 0.000 1.342 91 G CA -0.625 44.488 45.100 0.020 0.000 0.866 91 G HN 0.519 nan 8.290 nan 0.000 0.534 92 A N -0.547 122.281 122.820 0.013 0.000 2.555 92 A HA 0.520 4.840 4.320 0.000 0.000 0.233 92 A C 1.864 179.458 177.584 0.017 0.000 1.060 92 A CA 1.633 53.677 52.037 0.012 0.000 0.759 92 A CB -0.098 18.906 19.000 0.007 0.000 0.995 92 A HN 1.806 nan 8.150 nan 0.000 0.506 93 T N 1.419 115.986 114.554 0.021 0.000 2.720 93 T HA -0.123 4.227 4.350 0.000 0.000 0.268 93 T C 1.100 175.812 174.700 0.019 0.000 1.037 93 T CA 1.665 63.784 62.100 0.033 0.000 1.144 93 T CB -0.285 68.606 68.868 0.040 0.000 0.864 93 T HN 0.698 nan 8.240 nan 0.000 0.444 94 N N 1.461 120.163 118.700 0.003 0.000 2.419 94 N HA 0.136 4.877 4.740 0.000 0.000 0.264 94 N C -2.231 173.276 175.510 -0.006 0.000 1.031 94 N CA -2.143 50.902 53.050 -0.009 0.000 0.951 94 N CB 1.879 40.354 38.487 -0.020 0.000 1.101 94 N HN -0.071 nan 8.380 nan 0.000 0.488 95 P HA -0.142 nan 4.420 nan 0.000 0.217 95 P C 0.735 178.026 177.300 -0.015 0.000 1.151 95 P CA 1.414 64.508 63.100 -0.009 0.000 0.849 95 P CB 0.234 31.927 31.700 -0.013 0.000 0.787 96 A N -0.756 122.053 122.820 -0.017 0.000 2.015 96 A HA -0.162 4.158 4.320 0.000 0.000 0.219 96 A C 1.876 179.451 177.584 -0.014 0.000 1.163 96 A CA 1.576 53.603 52.037 -0.018 0.000 0.646 96 A CB -0.906 18.082 19.000 -0.020 0.000 0.806 96 A HN 0.175 nan 8.150 nan 0.000 0.448 97 N N -0.312 118.381 118.700 -0.011 0.000 2.282 97 N HA 0.215 4.955 4.740 0.000 0.000 0.185 97 N C 0.498 176.006 175.510 -0.004 0.000 1.099 97 N CA 0.690 53.736 53.050 -0.007 0.000 0.878 97 N CB -0.066 38.418 38.487 -0.006 0.000 0.993 97 N HN 0.393 nan 8.380 nan 0.000 0.481 98 A N 1.433 124.251 122.820 -0.003 0.000 2.440 98 A HA 0.334 4.654 4.320 0.000 0.000 0.251 98 A C 0.512 178.094 177.584 -0.003 0.000 1.089 98 A CA -0.289 51.748 52.037 0.001 0.000 0.779 98 A CB 0.141 19.143 19.000 0.003 0.000 1.022 98 A HN 0.186 nan 8.150 nan 0.000 0.492 99 L N 1.760 122.985 121.223 0.003 0.000 2.439 99 L HA 0.308 4.648 4.340 0.000 0.000 0.269 99 L C 1.224 178.091 176.870 -0.005 0.000 1.179 99 L CA -0.394 54.446 54.840 0.001 0.000 0.828 99 L CB 0.480 42.544 42.059 0.008 0.000 1.106 99 L HN 0.866 nan 8.230 nan 0.000 0.467 100 A N 2.074 124.887 122.820 -0.011 0.000 2.565 100 A HA 0.356 4.676 4.320 0.000 0.000 0.237 100 A C 1.244 178.819 177.584 -0.015 0.000 1.053 100 A CA 0.755 52.780 52.037 -0.021 0.000 0.755 100 A CB -0.233 18.756 19.000 -0.019 0.000 0.980 100 A HN 1.151 nan 8.150 nan 0.000 0.506 101 G N 1.307 110.089 108.800 -0.030 0.000 2.268 101 G HA2 -0.202 3.758 3.960 0.000 0.000 0.240 101 G HA3 -0.202 3.758 3.960 0.000 0.000 0.240 101 G C 0.710 175.615 174.900 0.009 0.000 1.010 101 G CA 0.993 46.084 45.100 -0.015 0.000 0.618 101 G HN 2.143 nan 8.290 nan 0.000 0.516 102 T N -0.172 114.391 114.554 0.015 0.000 2.860 102 T HA 0.623 4.973 4.350 0.000 0.000 0.299 102 T C 1.843 176.574 174.700 0.053 0.000 1.045 102 T CA 0.009 62.138 62.100 0.048 0.000 1.071 102 T CB 1.253 70.146 68.868 0.041 0.000 0.985 102 T HN 0.316 nan 8.240 nan 0.000 0.537 103 L N 0.081 121.376 121.223 0.121 0.000 2.079 103 L HA -0.103 4.237 4.340 0.000 0.000 0.210 103 L C 3.083 180.048 176.870 0.158 0.000 1.081 103 L CA 1.323 56.287 54.840 0.207 0.000 0.752 103 L CB -0.560 41.642 42.059 0.239 0.000 0.896 103 L HN 0.613 nan 8.230 nan 0.000 0.433 104 R N 0.188 120.743 120.500 0.091 0.000 2.075 104 R HA -0.048 4.292 4.340 0.000 0.000 0.232 104 R C 2.434 178.744 176.300 0.016 0.000 1.126 104 R CA 1.440 57.579 56.100 0.065 0.000 0.963 104 R CB -0.799 29.529 30.300 0.046 0.000 0.858 104 R HN 0.331 nan 8.270 nan 0.000 0.435 105 A N 0.718 123.531 122.820 -0.012 0.000 1.902 105 A HA -0.163 4.157 4.320 0.000 0.000 0.217 105 A C 1.389 178.902 177.584 -0.119 0.000 1.181 105 A CA 1.979 53.987 52.037 -0.049 0.000 0.623 105 A CB -0.402 18.572 19.000 -0.043 0.000 0.818 105 A HN 0.192 nan 8.150 nan 0.000 0.443 106 D N -2.175 118.100 120.400 -0.209 0.000 2.194 106 D HA -0.003 4.637 4.640 0.000 0.000 0.204 106 D C 0.797 176.679 176.300 -0.697 0.000 0.964 106 D CA 1.164 54.860 54.000 -0.507 0.000 0.846 106 D CB -0.105 40.228 40.800 -0.779 0.000 0.962 106 D HN 0.609 nan 8.370 nan 0.000 0.490 107 Y N -0.158 120.139 120.300 -0.004 0.000 2.527 107 Y HA 0.504 5.055 4.550 0.001 0.000 0.247 107 Y C 0.623 176.525 175.900 0.004 0.000 1.138 107 Y CA -0.690 57.406 58.100 -0.006 0.000 1.228 107 Y CB 0.055 38.506 38.460 -0.015 0.000 1.252 107 Y HN -0.189 nan 8.280 nan 0.000 0.531 108 A N 0.408 123.282 122.820 0.090 0.000 2.371 108 A HA 0.240 4.560 4.320 0.000 0.000 0.257 108 A C 0.663 178.264 177.584 0.029 0.000 1.089 108 A CA 0.034 52.109 52.037 0.063 0.000 0.794 108 A CB 0.313 19.334 19.000 0.036 0.000 1.029 108 A HN 0.310 nan 8.150 nan 0.000 0.488 109 D N -0.602 119.807 120.400 0.016 0.000 2.423 109 D HA 0.151 4.791 4.640 0.000 0.000 0.212 109 D C 0.441 176.719 176.300 -0.036 0.000 1.060 109 D CA 1.450 55.446 54.000 -0.007 0.000 0.872 109 D CB 0.447 41.246 40.800 -0.002 0.000 1.012 109 D HN 0.700 nan 8.370 nan 0.000 0.503 110 S N -1.345 114.324 115.700 -0.051 0.000 2.656 110 S HA 0.154 4.625 4.470 0.000 0.000 0.265 110 S C 0.442 174.999 174.600 -0.072 0.000 1.132 110 S CA -0.749 57.410 58.200 -0.068 0.000 0.819 110 S CB 0.951 64.093 63.200 -0.098 0.000 1.119 110 S HN -0.033 nan 8.310 nan 0.000 0.476 111 L N 0.825 122.003 121.223 -0.075 0.000 1.989 111 L HA -0.057 4.283 4.340 0.000 0.000 0.211 111 L C 2.456 179.276 176.870 -0.082 0.000 1.071 111 L CA 2.493 57.293 54.840 -0.067 0.000 0.749 111 L CB -0.862 41.153 42.059 -0.074 0.000 0.890 111 L HN 0.973 nan 8.230 nan 0.000 0.431 112 T N -0.626 113.845 114.554 -0.138 0.000 2.821 112 T HA -0.143 4.207 4.350 0.000 0.000 0.267 112 T C 0.727 175.242 174.700 -0.309 0.000 1.046 112 T CA 1.110 63.098 62.100 -0.185 0.000 1.139 112 T CB -0.170 68.553 68.868 -0.241 0.000 0.871 112 T HN 0.402 nan 8.240 nan 0.000 0.454 113 E N 2.466 122.437 120.200 -0.382 0.000 2.427 113 E HA 0.098 4.448 4.350 0.000 0.000 0.259 113 E C 0.314 176.885 176.600 -0.048 0.000 1.267 113 E CA -0.366 55.814 56.400 -0.366 0.000 1.425 113 E CB 0.033 29.454 29.700 -0.466 0.000 1.482 113 E HN 0.413 nan 8.360 nan 0.000 0.460 114 N N 0.602 119.320 118.700 0.031 0.000 2.449 114 N HA -0.027 4.713 4.740 0.000 0.000 0.191 114 N C 1.244 176.828 175.510 0.124 0.000 1.161 114 N CA 0.726 53.817 53.050 0.068 0.000 0.863 114 N CB 0.394 38.919 38.487 0.065 0.000 0.980 114 N HN 0.412 nan 8.380 nan 0.000 0.458 115 G N -0.502 108.398 108.800 0.168 0.000 2.435 115 G HA2 -0.321 3.639 3.960 0.000 0.000 0.245 115 G HA3 -0.321 3.639 3.960 0.000 0.000 0.245 115 G C 0.199 175.192 174.900 0.154 0.000 1.073 115 G CA 1.036 46.237 45.100 0.167 0.000 0.638 115 G HN 0.955 nan 8.290 nan 0.000 0.521 116 T N -2.951 111.705 114.554 0.170 0.000 2.900 116 T HA 0.628 4.978 4.350 0.000 0.000 0.303 116 T C -1.041 173.789 174.700 0.217 0.000 1.142 116 T CA 0.134 62.341 62.100 0.178 0.000 1.007 116 T CB 2.669 71.637 68.868 0.166 0.000 1.156 116 T HN 1.182 nan 8.240 nan 0.000 0.490 117 H N -0.499 118.656 119.070 0.141 0.000 2.690 117 H HA 0.768 5.324 4.556 0.000 0.000 0.368 117 H C -0.374 175.034 175.328 0.132 0.000 1.150 117 H CA -0.085 56.065 56.048 0.169 0.000 1.174 117 H CB 1.839 31.762 29.762 0.268 0.000 1.684 117 H HN 1.160 nan 8.280 nan 0.000 0.538 118 G N 1.694 109.969 108.800 -0.876 0.000 2.682 118 G HA2 0.403 4.363 3.960 0.000 0.000 0.300 118 G HA3 0.403 4.363 3.960 0.000 0.000 0.300 118 G C -1.132 173.464 174.900 -0.507 0.000 1.391 118 G CA -0.847 43.914 45.100 -0.565 0.000 0.990 118 G HN 0.682 nan 8.290 nan 0.000 0.501 119 S N 0.427 116.117 115.700 -0.018 0.000 2.552 119 S HA 0.102 4.572 4.470 0.000 0.000 0.289 119 S C 1.067 175.713 174.600 0.076 0.000 1.304 119 S CA 0.405 58.699 58.200 0.158 0.000 1.063 119 S CB 1.106 64.453 63.200 0.244 0.000 0.848 119 S HN 0.798 nan 8.310 nan 0.000 0.499 120 D N 0.220 120.684 120.400 0.107 0.000 2.349 120 D HA 0.059 4.699 4.640 0.000 0.000 0.215 120 D C 0.548 176.891 176.300 0.071 0.000 1.016 120 D CA 0.128 54.173 54.000 0.075 0.000 0.870 120 D CB 0.007 40.860 40.800 0.089 0.000 0.917 120 D HN 0.418 nan 8.370 nan 0.000 0.524 121 S N -1.969 113.781 115.700 0.083 0.000 2.615 121 S HA 0.329 4.800 4.470 0.000 0.000 0.269 121 S C 0.553 175.198 174.600 0.076 0.000 1.161 121 S CA -0.492 57.749 58.200 0.069 0.000 0.817 121 S CB 1.311 64.543 63.200 0.055 0.000 1.131 121 S HN -0.189 nan 8.310 nan 0.000 0.467 122 V N 1.294 121.245 119.914 0.062 0.000 2.490 122 V HA -0.100 4.020 4.120 0.000 0.000 0.250 122 V C 2.469 178.597 176.094 0.057 0.000 1.061 122 V CA 2.395 64.731 62.300 0.061 0.000 1.064 122 V CB -1.260 30.591 31.823 0.047 0.000 0.670 122 V HN 0.898 nan 8.190 nan 0.000 0.461 123 E N 1.039 121.267 120.200 0.047 0.000 2.051 123 E HA -0.166 4.184 4.350 0.000 0.000 0.192 123 E C 2.456 179.082 176.600 0.044 0.000 0.991 123 E CA 1.709 58.132 56.400 0.038 0.000 0.799 123 E CB -0.441 29.275 29.700 0.028 0.000 0.748 123 E HN 0.753 nan 8.360 nan 0.000 0.449 124 S N 0.433 116.167 115.700 0.057 0.000 2.402 124 S HA -0.036 4.434 4.470 0.000 0.000 0.229 124 S C 2.219 176.879 174.600 0.100 0.000 1.021 124 S CA 0.782 59.021 58.200 0.065 0.000 0.974 124 S CB -0.316 62.939 63.200 0.091 0.000 0.800 124 S HN 0.273 nan 8.310 nan 0.000 0.484 125 A N 2.405 125.299 122.820 0.123 0.000 1.877 125 A HA 0.224 4.544 4.320 0.000 0.000 0.216 125 A C 2.573 180.227 177.584 0.115 0.000 1.186 125 A CA 1.895 54.027 52.037 0.158 0.000 0.620 125 A CB -1.564 17.521 19.000 0.141 0.000 0.822 125 A HN 0.862 nan 8.150 nan 0.000 0.443 126 A N -0.330 122.538 122.820 0.080 0.000 1.908 126 A HA -0.199 4.121 4.320 0.000 0.000 0.218 126 A C 2.275 179.893 177.584 0.057 0.000 1.181 126 A CA 1.909 53.985 52.037 0.064 0.000 0.627 126 A CB -0.514 18.515 19.000 0.047 0.000 0.818 126 A HN 0.584 nan 8.150 nan 0.000 0.445 127 R N -0.163 120.361 120.500 0.039 0.000 2.075 127 R HA -0.143 4.197 4.340 0.000 0.000 0.232 127 R C 2.029 178.342 176.300 0.022 0.000 1.126 127 R CA 1.743 57.856 56.100 0.022 0.000 0.963 127 R CB -0.283 30.007 30.300 -0.016 0.000 0.858 127 R HN 0.685 nan 8.270 nan 0.000 0.435 128 E N 0.280 120.472 120.200 -0.013 0.000 2.072 128 E HA -0.177 4.174 4.350 0.000 0.000 0.191 128 E C 2.097 178.542 176.600 -0.259 0.000 0.985 128 E CA 1.438 57.752 56.400 -0.143 0.000 0.801 128 E CB -0.106 29.471 29.700 -0.205 0.000 0.750 128 E HN 0.405 nan 8.360 nan 0.000 0.452 129 I N 1.288 121.842 120.570 -0.028 0.000 2.226 129 I HA -0.268 3.903 4.170 0.000 0.000 0.245 129 I C 2.558 178.842 176.117 0.279 0.000 1.100 129 I CA 0.978 62.421 61.300 0.238 0.000 1.374 129 I CB -0.299 37.828 38.000 0.212 0.000 1.057 129 I HN 0.082 nan 8.210 nan 0.000 0.413 130 A N -0.145 122.767 122.820 0.153 0.000 1.972 130 A HA -0.277 4.043 4.320 0.000 0.000 0.219 130 A C 2.262 179.889 177.584 0.071 0.000 1.169 130 A CA 1.377 53.484 52.037 0.116 0.000 0.635 130 A CB -0.978 18.065 19.000 0.071 0.000 0.810 130 A HN 0.519 nan 8.150 nan 0.000 0.446 131 Y N -1.319 118.924 120.300 -0.095 0.000 2.224 131 Y HA -0.156 4.395 4.550 0.002 0.000 0.289 131 Y C 1.618 177.246 175.900 -0.454 0.000 1.146 131 Y CA 2.049 59.978 58.100 -0.286 0.000 1.182 131 Y CB -0.122 38.124 38.460 -0.356 0.000 0.983 131 Y HN 0.316 nan 8.280 nan 0.000 0.524 132 F N -2.727 117.234 119.950 0.019 0.000 2.694 132 F HA 0.218 4.745 4.527 -0.000 0.000 0.292 132 F C -0.271 175.260 175.800 -0.449 0.000 1.121 132 F CA -0.296 57.579 58.000 -0.208 0.000 1.352 132 F CB 0.297 39.183 39.000 -0.189 0.000 1.107 132 F HN -0.278 nan 8.300 nan 0.000 0.597 133 F N 0.219 120.286 119.950 0.196 0.000 2.449 133 F HA 0.589 5.115 4.527 -0.001 0.000 0.342 133 F C 0.729 176.564 175.800 0.058 0.000 1.127 133 F CA -1.078 57.001 58.000 0.132 0.000 0.975 133 F CB 0.871 39.961 39.000 0.150 0.000 1.146 133 F HN -0.132 nan 8.300 nan 0.000 0.444 134 G N 1.775 110.665 108.800 0.150 0.000 2.782 134 G HA2 0.288 4.248 3.960 0.000 0.000 0.201 134 G HA3 0.288 4.248 3.960 0.000 0.000 0.201 134 G C -0.537 174.423 174.900 0.101 0.000 1.374 134 G CA -0.686 44.464 45.100 0.083 0.000 1.039 134 G HN 0.490 nan 8.290 nan 0.000 0.576 135 E N 0.101 120.337 120.200 0.060 0.000 2.415 135 E HA 0.288 4.638 4.350 0.000 0.000 0.263 135 E C 1.144 177.783 176.600 0.066 0.000 0.995 135 E CA 0.971 57.403 56.400 0.054 0.000 0.915 135 E CB 0.627 30.347 29.700 0.032 0.000 0.951 135 E HN 0.922 nan 8.360 nan 0.000 0.449 136 G N 3.641 112.479 108.800 0.062 0.000 2.180 136 G HA2 -0.362 3.599 3.960 0.000 0.000 0.263 136 G HA3 -0.362 3.599 3.960 0.000 0.000 0.263 136 G C 0.670 175.623 174.900 0.088 0.000 0.989 136 G CA 0.820 45.956 45.100 0.060 0.000 0.692 136 G HN 0.671 nan 8.290 nan 0.000 0.526 137 E N -1.124 119.161 120.200 0.142 0.000 2.447 137 E HA 0.208 4.558 4.350 0.000 0.000 0.195 137 E C 0.492 177.201 176.600 0.182 0.000 1.028 137 E CA 0.279 56.822 56.400 0.238 0.000 0.876 137 E CB 0.625 30.561 29.700 0.393 0.000 0.885 137 E HN 0.348 nan 8.360 nan 0.000 0.500 138 V N 2.099 122.056 119.914 0.073 0.000 2.311 138 V HA 0.122 4.242 4.120 0.000 0.000 0.275 138 V C -0.361 175.718 176.094 -0.026 0.000 1.022 138 V CA -0.639 61.626 62.300 -0.059 0.000 0.830 138 V CB 0.828 32.614 31.823 -0.063 0.000 1.012 138 V HN 0.212 nan 8.190 nan 0.000 0.452 139 C N 8.032 127.309 119.300 -0.038 0.000 2.223 139 C HA 0.452 4.912 4.460 0.000 0.000 0.324 139 C C -1.591 173.380 174.990 -0.032 0.000 1.196 139 C CA -1.489 57.517 59.018 -0.020 0.000 1.628 139 C CB 0.125 27.861 27.740 -0.006 0.000 2.229 139 C HN 0.642 nan 8.230 nan 0.000 0.486 140 P HA 0.127 nan 4.420 nan 0.000 0.271 140 P C -0.359 176.929 177.300 -0.020 0.000 1.218 140 P CA -0.035 63.051 63.100 -0.024 0.000 0.780 140 P CB 0.658 32.349 31.700 -0.016 0.000 0.901 141 R N 1.696 122.183 120.500 -0.023 0.000 2.489 141 R HA 0.181 4.521 4.340 0.000 0.000 0.287 141 R C 1.247 177.540 176.300 -0.012 0.000 1.053 141 R CA 0.352 56.441 56.100 -0.018 0.000 1.036 141 R CB -0.507 29.780 30.300 -0.021 0.000 0.966 141 R HN 0.590 nan 8.270 nan 0.000 0.432 142 T N -1.205 113.344 114.554 -0.009 0.000 3.043 142 T HA 0.282 4.632 4.350 0.000 0.000 0.272 142 T C 0.794 175.492 174.700 -0.005 0.000 0.990 142 T CA -0.316 61.780 62.100 -0.006 0.000 0.897 142 T CB 0.755 69.621 68.868 -0.003 0.000 1.111 142 T HN 0.278 nan 8.240 nan 0.000 0.529 143 R N 0.000 120.497 120.500 -0.005 0.000 2.786 143 R HA 0.000 4.340 4.340 0.000 0.000 0.208 143 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 143 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535