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 3bjb_1_E DATA FIRST_RESID 15 DATA SEQUENCE SEEQRARHVR XLEAAIELAT EKELARVQXH EVAKRAGVAI GTLYRYFPSK DATA SEQUENCE THLFVAVXVD QIDRXGVXXX XXXPPGESPQ DAVYNVLVRA TRGLLRRPAL DATA SEQUENCE STAXIQSTST ANVASVPDAG KVDRAFRQIX LDAAGIEHPT EEDLTALRLL DATA SEQUENCE VQLWFGVIQS CLNGRVSIPD AESDIRRACD LLLVNLSH 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.597 174.600 -0.005 0.000 1.055 15 S CA 0.000 58.202 58.200 0.004 0.000 1.107 15 S CB 0.000 63.202 63.200 0.003 0.000 0.593 16 E N 1.550 121.748 120.200 -0.003 0.000 2.162 16 E HA 0.100 4.450 4.350 0.000 0.000 0.193 16 E C 1.352 177.949 176.600 -0.006 0.000 0.953 16 E CA 0.329 56.725 56.400 -0.007 0.000 0.849 16 E CB -0.038 29.659 29.700 -0.005 0.000 0.810 16 E HN 0.619 nan 8.360 nan 0.000 0.470 17 E N 1.317 121.518 120.200 0.000 0.000 2.267 17 E HA -0.218 4.132 4.350 0.000 0.000 0.197 17 E C 2.016 178.615 176.600 -0.002 0.000 0.998 17 E CA 0.921 57.323 56.400 0.002 0.000 0.830 17 E CB -0.010 29.695 29.700 0.008 0.000 0.751 17 E HN 0.322 nan 8.360 nan 0.000 0.491 18 Q N 0.158 119.954 119.800 -0.006 0.000 2.083 18 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 18 Q C 2.135 178.110 176.000 -0.042 0.000 0.969 18 Q CA 0.918 56.706 55.803 -0.026 0.000 0.838 18 Q CB -0.050 28.681 28.738 -0.011 0.000 0.900 18 Q HN 0.155 nan 8.270 nan 0.000 0.436 19 R N 0.176 120.656 120.500 -0.033 0.000 2.148 19 R HA -0.034 4.306 4.340 0.000 0.000 0.227 19 R C 2.063 178.370 176.300 0.012 0.000 1.103 19 R CA 1.065 57.145 56.100 -0.032 0.000 0.983 19 R CB -0.159 30.114 30.300 -0.045 0.000 0.874 19 R HN 0.177 nan 8.270 nan 0.000 0.451 20 A N 0.694 123.517 122.820 0.005 0.000 2.021 20 A HA -0.054 4.266 4.320 0.000 0.000 0.216 20 A C 2.042 179.631 177.584 0.008 0.000 1.163 20 A CA 0.490 52.533 52.037 0.010 0.000 0.676 20 A CB -0.202 18.800 19.000 0.003 0.000 0.818 20 A HN 0.149 nan 8.150 nan 0.000 0.453 21 R N -1.122 119.376 120.500 -0.003 0.000 2.081 21 R HA -0.204 4.136 4.340 0.000 0.000 0.235 21 R C 2.056 178.340 176.300 -0.026 0.000 1.131 21 R CA 1.940 58.027 56.100 -0.021 0.000 0.960 21 R CB -0.440 29.832 30.300 -0.046 0.000 0.856 21 R HN 0.717 nan 8.270 nan 0.000 0.436 22 H N -0.664 118.334 119.070 -0.119 0.000 2.387 22 H HA -0.057 4.499 4.556 0.000 0.000 0.299 22 H C 1.768 177.085 175.328 -0.019 0.000 1.090 22 H CA 1.945 57.940 56.048 -0.089 0.000 1.332 22 H CB 0.172 29.863 29.762 -0.118 0.000 1.386 22 H HN 0.022 nan 8.280 nan 0.000 0.516 23 V N 1.000 120.970 119.914 0.093 0.000 2.358 23 V HA -0.141 3.979 4.120 0.000 0.000 0.246 23 V C 1.660 177.744 176.094 -0.018 0.000 1.047 23 V CA 1.078 63.404 62.300 0.044 0.000 1.035 23 V CB -0.350 31.496 31.823 0.038 0.000 0.658 23 V HN 0.278 nan 8.190 nan 0.000 0.452 27 E N 1.408 121.550 120.200 -0.096 0.000 2.047 27 E HA -0.143 4.207 4.350 0.000 0.000 0.191 27 E C 2.054 178.616 176.600 -0.062 0.000 0.987 27 E CA 1.426 57.791 56.400 -0.058 0.000 0.799 27 E CB 0.057 29.735 29.700 -0.037 0.000 0.752 27 E HN 0.484 nan 8.360 nan 0.000 0.449 28 A N 1.587 124.357 122.820 -0.083 0.000 1.892 28 A HA -0.225 4.095 4.320 0.000 0.000 0.218 28 A C 2.410 179.941 177.584 -0.089 0.000 1.188 28 A CA 2.033 54.021 52.037 -0.081 0.000 0.631 28 A CB -0.807 18.137 19.000 -0.093 0.000 0.822 28 A HN 0.330 nan 8.150 nan 0.000 0.447 29 A N 0.080 122.802 122.820 -0.164 0.000 1.892 29 A HA -0.144 4.176 4.320 0.000 0.000 0.218 29 A C 2.000 179.612 177.584 0.046 0.000 1.188 29 A CA 1.850 53.784 52.037 -0.171 0.000 0.631 29 A CB -0.596 18.117 19.000 -0.479 0.000 0.822 29 A HN 0.453 nan 8.150 nan 0.000 0.447 30 I N -0.065 120.514 120.570 0.014 0.000 2.208 30 I HA -0.231 3.939 4.170 0.000 0.000 0.245 30 I C 2.335 178.478 176.117 0.044 0.000 1.097 30 I CA 1.662 62.997 61.300 0.058 0.000 1.363 30 I CB -1.806 36.207 38.000 0.021 0.000 1.051 30 I HN 0.468 nan 8.210 nan 0.000 0.413 31 E N 0.799 121.008 120.200 0.015 0.000 2.038 31 E HA -0.199 4.151 4.350 0.000 0.000 0.195 31 E C 2.417 179.025 176.600 0.013 0.000 1.000 31 E CA 1.145 57.548 56.400 0.006 0.000 0.803 31 E CB -0.180 29.515 29.700 -0.008 0.000 0.750 31 E HN 0.380 nan 8.360 nan 0.000 0.448 32 L N 0.240 121.476 121.223 0.023 0.000 2.131 32 L HA -0.154 4.186 4.340 0.000 0.000 0.210 32 L C 2.354 179.245 176.870 0.034 0.000 1.092 32 L CA 0.926 55.780 54.840 0.024 0.000 0.759 32 L CB -0.241 41.829 42.059 0.019 0.000 0.903 32 L HN 0.147 nan 8.230 nan 0.000 0.435 33 A N -1.017 121.841 122.820 0.064 0.000 2.119 33 A HA -0.094 4.226 4.320 0.000 0.000 0.216 33 A C 2.268 179.822 177.584 -0.050 0.000 1.152 33 A CA 1.554 53.572 52.037 -0.031 0.000 0.708 33 A CB -0.583 18.338 19.000 -0.132 0.000 0.805 33 A HN 0.365 nan 8.150 nan 0.000 0.460 34 T N 0.138 114.680 114.554 -0.020 0.000 2.904 34 T HA -0.093 4.257 4.350 0.000 0.000 0.267 34 T C 1.636 176.321 174.700 -0.025 0.000 1.059 34 T CA 1.630 63.715 62.100 -0.025 0.000 1.137 34 T CB -0.116 68.744 68.868 -0.014 0.000 0.879 34 T HN 0.690 nan 8.240 nan 0.000 0.467 35 E N 0.924 121.113 120.200 -0.018 0.000 2.112 35 E HA 0.028 4.378 4.350 0.000 0.000 0.190 35 E C 0.763 177.351 176.600 -0.020 0.000 0.979 35 E CA 0.645 57.035 56.400 -0.016 0.000 0.814 35 E CB 0.204 29.898 29.700 -0.011 0.000 0.762 35 E HN 0.524 nan 8.360 nan 0.000 0.460 36 K N 1.038 121.422 120.400 -0.026 0.000 2.509 36 K HA 0.264 4.584 4.320 0.000 0.000 0.266 36 K C -0.631 175.942 176.600 -0.046 0.000 0.987 36 K CA -0.891 55.380 56.287 -0.028 0.000 0.868 36 K CB 1.370 33.860 32.500 -0.017 0.000 1.421 36 K HN -0.142 nan 8.250 nan 0.000 0.444 37 E N 2.101 122.274 120.200 -0.045 0.000 2.373 37 E HA 0.028 4.378 4.350 0.000 0.000 0.263 37 E C 0.845 177.401 176.600 -0.073 0.000 1.073 37 E CA -0.498 55.861 56.400 -0.067 0.000 0.894 37 E CB 1.192 30.859 29.700 -0.056 0.000 1.008 37 E HN 0.668 nan 8.360 nan 0.000 0.420 38 L N 1.891 123.041 121.223 -0.123 0.000 2.040 38 L HA -0.407 3.933 4.340 0.000 0.000 0.228 38 L C 2.449 179.298 176.870 -0.035 0.000 1.092 38 L CA 2.802 57.562 54.840 -0.133 0.000 0.805 38 L CB -0.882 41.073 42.059 -0.173 0.000 0.905 38 L HN 0.884 nan 8.230 nan 0.000 0.443 39 A N -0.466 122.339 122.820 -0.025 0.000 1.954 39 A HA -0.321 3.999 4.320 0.000 0.000 0.222 39 A C 2.187 179.780 177.584 0.015 0.000 1.199 39 A CA 2.540 54.578 52.037 0.003 0.000 0.657 39 A CB -0.641 18.358 19.000 -0.002 0.000 0.823 39 A HN 0.589 nan 8.150 nan 0.000 0.463 40 R N -1.193 119.309 120.500 0.004 0.000 2.300 40 R HA 0.163 4.503 4.340 0.000 0.000 0.199 40 R C 0.645 176.951 176.300 0.011 0.000 0.920 40 R CA 0.405 56.511 56.100 0.011 0.000 1.046 40 R CB 0.036 30.337 30.300 0.003 0.000 0.984 40 R HN 0.448 nan 8.270 nan 0.000 0.493 41 V N 1.665 121.588 119.914 0.015 0.000 2.572 41 V HA 0.073 4.193 4.120 0.000 0.000 0.291 41 V C -0.333 175.772 176.094 0.019 0.000 1.039 41 V CA -0.143 62.170 62.300 0.022 0.000 1.055 41 V CB 1.082 32.949 31.823 0.072 0.000 0.969 41 V HN 0.118 nan 8.190 nan 0.000 0.482 45 E N 1.803 121.641 120.200 -0.604 0.000 2.106 45 E HA -0.061 4.289 4.350 0.000 0.000 0.192 45 E C 1.715 178.225 176.600 -0.150 0.000 0.984 45 E CA 1.517 57.722 56.400 -0.325 0.000 0.806 45 E CB 0.322 29.817 29.700 -0.342 0.000 0.750 45 E HN 0.291 nan 8.360 nan 0.000 0.458 46 V N 2.126 121.946 119.914 -0.157 0.000 2.237 46 V HA -0.307 3.813 4.120 0.000 0.000 0.245 46 V C 2.542 178.586 176.094 -0.083 0.000 1.046 46 V CA 1.986 64.210 62.300 -0.127 0.000 1.007 46 V CB -1.028 30.686 31.823 -0.182 0.000 0.638 46 V HN 0.329 nan 8.190 nan 0.000 0.445 47 A N -0.120 122.669 122.820 -0.052 0.000 1.884 47 A HA -0.368 3.952 4.320 0.000 0.000 0.219 47 A C 2.345 179.937 177.584 0.013 0.000 1.197 47 A CA 2.754 54.791 52.037 0.000 0.000 0.637 47 A CB -0.681 18.349 19.000 0.050 0.000 0.827 47 A HN 0.552 nan 8.150 nan 0.000 0.450 48 K N -1.142 119.275 120.400 0.028 0.000 2.009 48 K HA -0.243 4.077 4.320 0.000 0.000 0.210 48 K C 2.336 178.942 176.600 0.010 0.000 1.049 48 K CA 1.843 58.150 56.287 0.034 0.000 0.929 48 K CB -0.174 32.361 32.500 0.059 0.000 0.714 48 K HN 0.279 nan 8.250 nan 0.000 0.440 49 R N 0.306 120.800 120.500 -0.010 0.000 2.117 49 R HA -0.092 4.248 4.340 0.000 0.000 0.243 49 R C 1.733 178.020 176.300 -0.022 0.000 1.143 49 R CA 1.834 57.922 56.100 -0.019 0.000 0.968 49 R CB -0.511 29.768 30.300 -0.035 0.000 0.863 49 R HN 0.336 nan 8.270 nan 0.000 0.444 50 A N -1.230 121.573 122.820 -0.028 0.000 2.178 50 A HA 0.288 4.608 4.320 0.000 0.000 0.211 50 A C 1.265 178.845 177.584 -0.007 0.000 1.157 50 A CA 0.618 52.639 52.037 -0.027 0.000 0.780 50 A CB -0.402 18.573 19.000 -0.043 0.000 0.828 50 A HN 0.495 nan 8.150 nan 0.000 0.476 51 G N -0.401 108.401 108.800 0.004 0.000 2.272 51 G HA2 -0.090 3.870 3.960 0.000 0.000 0.280 51 G HA3 -0.090 3.870 3.960 0.000 0.000 0.280 51 G C 0.134 175.049 174.900 0.025 0.000 1.067 51 G CA 0.449 45.558 45.100 0.016 0.000 0.902 51 G HN 1.586 nan 8.290 nan 0.000 0.500 52 V N -2.995 116.939 119.914 0.033 0.000 2.919 52 V HA 0.962 5.082 4.120 0.000 0.000 0.316 52 V C 0.869 177.001 176.094 0.063 0.000 1.077 52 V CA -0.940 61.391 62.300 0.053 0.000 0.977 52 V CB 1.472 33.336 31.823 0.069 0.000 1.039 52 V HN 1.730 nan 8.190 nan 0.000 0.441 53 A N 1.794 124.657 122.820 0.071 0.000 2.507 53 A HA 0.408 4.728 4.320 0.000 0.000 0.235 53 A C 1.094 178.742 177.584 0.106 0.000 1.070 53 A CA 0.007 52.091 52.037 0.078 0.000 0.768 53 A CB -0.333 18.709 19.000 0.070 0.000 1.011 53 A HN 0.926 nan 8.150 nan 0.000 0.502 54 I N 1.924 122.569 120.570 0.124 0.000 2.208 54 I HA -0.238 3.932 4.170 0.000 0.000 0.245 54 I C 2.583 178.858 176.117 0.263 0.000 1.097 54 I CA 1.698 63.113 61.300 0.192 0.000 1.363 54 I CB -0.596 37.535 38.000 0.218 0.000 1.051 54 I HN 0.839 nan 8.210 nan 0.000 0.413 55 G N 0.275 109.180 108.800 0.176 0.000 2.446 55 G HA2 -0.359 3.601 3.960 0.000 0.000 0.217 55 G HA3 -0.359 3.601 3.960 0.000 0.000 0.217 55 G C 1.764 176.742 174.900 0.130 0.000 1.168 55 G CA 1.633 46.817 45.100 0.140 0.000 0.771 55 G HN 0.421 nan 8.290 nan 0.000 0.551 56 T N -0.038 114.586 114.554 0.118 0.000 2.821 56 T HA -0.095 4.255 4.350 0.000 0.000 0.267 56 T C 2.409 177.243 174.700 0.223 0.000 1.046 56 T CA 1.541 63.724 62.100 0.139 0.000 1.139 56 T CB -0.214 68.757 68.868 0.172 0.000 0.871 56 T HN 0.145 nan 8.240 nan 0.000 0.454 57 L N -0.563 120.771 121.223 0.186 0.000 2.083 57 L HA 0.059 4.399 4.340 0.000 0.000 0.209 57 L C 2.224 179.165 176.870 0.117 0.000 1.083 57 L CA 1.732 56.672 54.840 0.167 0.000 0.752 57 L CB -0.649 41.432 42.059 0.037 0.000 0.899 57 L HN 0.343 nan 8.230 nan 0.000 0.433 58 Y N -0.449 119.901 120.300 0.082 0.000 2.263 58 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 58 Y C 2.788 178.643 175.900 -0.074 0.000 1.130 58 Y CA 1.547 59.660 58.100 0.021 0.000 1.179 58 Y CB -0.222 38.236 38.460 -0.004 0.000 0.998 58 Y HN 0.154 nan 8.280 nan 0.000 0.532 59 R N -0.604 119.909 120.500 0.022 0.000 2.154 59 R HA -0.257 4.083 4.340 0.000 0.000 0.248 59 R C 1.053 177.111 176.300 -0.402 0.000 1.155 59 R CA 2.121 58.081 56.100 -0.233 0.000 0.979 59 R CB -0.386 29.680 30.300 -0.390 0.000 0.869 59 R HN 0.445 nan 8.270 nan 0.000 0.452 60 Y N -2.312 117.852 120.300 -0.226 0.000 2.535 60 Y HA 0.199 4.749 4.550 0.000 0.000 0.266 60 Y C -0.124 175.235 175.900 -0.901 0.000 1.088 60 Y CA -0.308 57.455 58.100 -0.561 0.000 1.285 60 Y CB 0.835 38.858 38.460 -0.728 0.000 1.166 60 Y HN -0.121 nan 8.280 nan 0.000 0.525 61 F N -0.217 119.750 119.950 0.029 0.000 2.810 61 F HA 0.381 4.908 4.527 0.000 0.000 0.373 61 F C -2.326 173.367 175.800 -0.178 0.000 1.174 61 F CA -2.878 55.074 58.000 -0.079 0.000 1.141 61 F CB 1.178 40.105 39.000 -0.121 0.000 1.420 61 F HN -0.197 nan 8.300 nan 0.000 0.518 62 P HA -0.075 nan 4.420 nan 0.000 0.225 62 P C 0.087 177.477 177.300 0.151 0.000 1.148 62 P CA 1.150 64.218 63.100 -0.054 0.000 0.779 62 P CB 0.301 31.747 31.700 -0.423 0.000 0.780 63 S N -3.630 112.139 115.700 0.114 0.000 2.625 63 S HA 0.401 4.871 4.470 0.000 0.000 0.271 63 S C 0.643 175.332 174.600 0.148 0.000 1.161 63 S CA -0.873 57.474 58.200 0.246 0.000 0.820 63 S CB 1.567 65.000 63.200 0.389 0.000 1.137 63 S HN -0.269 nan 8.310 nan 0.000 0.470 64 K N 0.429 120.895 120.400 0.109 0.000 2.103 64 K HA -0.075 4.245 4.320 0.000 0.000 0.207 64 K C 1.836 178.535 176.600 0.166 0.000 1.048 64 K CA 2.291 58.625 56.287 0.079 0.000 0.930 64 K CB -0.756 31.846 32.500 0.171 0.000 0.716 64 K HN 0.698 nan 8.250 nan 0.000 0.444 65 T N -0.458 114.218 114.554 0.203 0.000 2.777 65 T HA -0.114 4.236 4.350 0.000 0.000 0.266 65 T C 1.277 176.058 174.700 0.135 0.000 1.040 65 T CA 1.601 63.804 62.100 0.172 0.000 1.141 65 T CB -0.330 68.601 68.868 0.105 0.000 0.868 65 T HN 0.379 nan 8.240 nan 0.000 0.444 66 H N 0.314 119.446 119.070 0.104 0.000 2.387 66 H HA 0.003 4.559 4.556 0.000 0.000 0.299 66 H C 2.004 177.390 175.328 0.095 0.000 1.099 66 H CA 1.128 57.258 56.048 0.136 0.000 1.315 66 H CB -0.314 29.559 29.762 0.185 0.000 1.380 66 H HN 0.091 nan 8.280 nan 0.000 0.513 67 L N -0.537 120.709 121.223 0.037 0.000 2.017 67 L HA -0.136 4.204 4.340 0.000 0.000 0.208 67 L C 1.455 178.025 176.870 -0.500 0.000 1.073 67 L CA 1.651 56.201 54.840 -0.483 0.000 0.745 67 L CB -0.614 40.976 42.059 -0.781 0.000 0.894 67 L HN 0.141 nan 8.230 nan 0.000 0.432 68 F N -1.855 118.057 119.950 -0.064 0.000 2.416 68 F HA -0.003 4.524 4.527 0.000 0.000 0.296 68 F C 2.291 178.097 175.800 0.010 0.000 1.099 68 F CA 0.728 58.701 58.000 -0.045 0.000 1.427 68 F CB -0.839 38.143 39.000 -0.030 0.000 1.079 68 F HN -0.155 nan 8.300 nan 0.000 0.536 69 V N 0.187 120.209 119.914 0.180 0.000 2.233 69 V HA -0.336 3.784 4.120 0.000 0.000 0.247 69 V C 2.663 178.841 176.094 0.140 0.000 1.050 69 V CA 1.981 64.371 62.300 0.150 0.000 1.010 69 V CB -1.334 30.554 31.823 0.109 0.000 0.637 69 V HN 0.331 nan 8.190 nan 0.000 0.444 70 A N -0.626 122.277 122.820 0.138 0.000 1.986 70 A HA -0.120 4.200 4.320 0.000 0.000 0.220 70 A C 1.550 179.195 177.584 0.101 0.000 1.171 70 A CA 1.549 53.691 52.037 0.175 0.000 0.640 70 A CB -0.609 18.582 19.000 0.319 0.000 0.811 70 A HN 0.332 nan 8.150 nan 0.000 0.451 74 D N -0.104 120.348 120.400 0.086 0.000 2.347 74 D HA -0.135 4.505 4.640 0.000 0.000 0.215 74 D C 1.528 177.850 176.300 0.038 0.000 0.976 74 D CA 1.071 55.109 54.000 0.064 0.000 0.884 74 D CB 0.382 41.230 40.800 0.080 0.000 0.915 74 D HN 0.464 nan 8.370 nan 0.000 0.526 75 Q N -0.244 119.583 119.800 0.045 0.000 2.297 75 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 75 Q C 2.327 178.323 176.000 -0.007 0.000 0.931 75 Q CA 0.105 55.924 55.803 0.028 0.000 0.885 75 Q CB 0.258 29.026 28.738 0.050 0.000 0.991 75 Q HN 0.331 nan 8.270 nan 0.000 0.498 76 I N 1.609 122.173 120.570 -0.009 0.000 2.202 76 I HA -0.222 3.948 4.170 0.000 0.000 0.242 76 I C 1.850 177.895 176.117 -0.120 0.000 1.091 76 I CA 1.254 62.484 61.300 -0.116 0.000 1.368 76 I CB -0.286 37.659 38.000 -0.092 0.000 1.058 76 I HN 0.051 nan 8.210 nan 0.000 0.410 77 D N 0.515 120.885 120.400 -0.051 0.000 2.357 77 D HA -0.129 4.511 4.640 0.000 0.000 0.216 77 D C 1.351 177.622 176.300 -0.048 0.000 0.973 77 D CA 0.669 54.644 54.000 -0.042 0.000 0.912 77 D CB 0.093 40.889 40.800 -0.007 0.000 0.900 77 D HN 0.194 nan 8.370 nan 0.000 0.501 89 P HA 0.230 nan 4.420 nan 0.000 0.269 89 P C 0.913 178.221 177.300 0.013 0.000 1.185 89 P CA 1.118 64.223 63.100 0.009 0.000 0.769 89 P CB 0.271 31.976 31.700 0.008 0.000 0.809 90 G N 1.563 110.371 108.800 0.014 0.000 2.046 90 G HA2 -0.189 3.771 3.960 0.000 0.000 0.245 90 G HA3 -0.189 3.771 3.960 0.000 0.000 0.245 90 G C -0.048 174.865 174.900 0.021 0.000 0.738 90 G CA 0.526 45.636 45.100 0.018 0.000 1.089 90 G HN 0.763 nan 8.290 nan 0.000 0.355 91 E N 0.084 120.298 120.200 0.023 0.000 2.227 91 E HA 0.653 5.003 4.350 0.000 0.000 0.268 91 E C 0.256 176.876 176.600 0.034 0.000 0.907 91 E CA -0.641 55.776 56.400 0.028 0.000 0.786 91 E CB 1.438 31.156 29.700 0.030 0.000 1.191 91 E HN 0.362 nan 8.360 nan 0.000 0.411 92 S N 2.161 117.883 115.700 0.037 0.000 2.549 92 S HA 0.113 4.583 4.470 0.000 0.000 0.283 92 S C -1.709 172.920 174.600 0.047 0.000 1.320 92 S CA -0.979 57.246 58.200 0.041 0.000 1.058 92 S CB 0.739 63.960 63.200 0.035 0.000 0.882 92 S HN 0.459 nan 8.310 nan 0.000 0.498 93 P HA -0.230 nan 4.420 nan 0.000 0.217 93 P C 1.798 179.132 177.300 0.057 0.000 1.148 93 P CA 1.395 64.526 63.100 0.052 0.000 0.834 93 P CB -0.093 31.643 31.700 0.060 0.000 0.783 94 Q N -0.463 119.371 119.800 0.057 0.000 2.084 94 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 94 Q C 1.333 177.393 176.000 0.099 0.000 0.978 94 Q CA 1.559 57.401 55.803 0.065 0.000 0.844 94 Q CB -1.379 27.385 28.738 0.044 0.000 0.898 94 Q HN 0.269 nan 8.270 nan 0.000 0.426 95 D N 1.771 122.225 120.400 0.090 0.000 2.084 95 D HA -0.042 4.598 4.640 0.000 0.000 0.196 95 D C 2.057 178.435 176.300 0.130 0.000 0.985 95 D CA 1.760 55.841 54.000 0.136 0.000 0.826 95 D CB -0.414 40.444 40.800 0.095 0.000 0.978 95 D HN 0.351 nan 8.370 nan 0.000 0.456 96 A N 0.855 123.719 122.820 0.074 0.000 1.896 96 A HA -0.239 4.081 4.320 0.000 0.000 0.220 96 A C 2.588 180.191 177.584 0.032 0.000 1.206 96 A CA 2.085 54.148 52.037 0.042 0.000 0.647 96 A CB -1.068 17.949 19.000 0.028 0.000 0.828 96 A HN 0.166 nan 8.150 nan 0.000 0.455 97 V N -1.473 118.469 119.914 0.047 0.000 2.287 97 V HA -0.291 3.829 4.120 0.000 0.000 0.248 97 V C 2.357 178.471 176.094 0.034 0.000 1.053 97 V CA 2.313 64.632 62.300 0.032 0.000 1.027 97 V CB -1.005 30.843 31.823 0.043 0.000 0.646 97 V HN 0.726 nan 8.190 nan 0.000 0.447 98 Y N 1.862 122.155 120.300 -0.013 0.000 2.097 98 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 98 Y C 2.296 178.192 175.900 -0.007 0.000 1.152 98 Y CA 2.254 60.349 58.100 -0.007 0.000 1.136 98 Y CB -0.831 37.634 38.460 0.009 0.000 0.975 98 Y HN 0.402 nan 8.280 nan 0.000 0.498 99 N N -0.724 117.890 118.700 -0.144 0.000 2.205 99 N HA -0.198 4.542 4.740 0.000 0.000 0.186 99 N C 1.721 177.114 175.510 -0.195 0.000 1.015 99 N CA 1.403 54.331 53.050 -0.204 0.000 0.862 99 N CB -0.191 38.270 38.487 -0.045 0.000 0.986 99 N HN 0.231 nan 8.380 nan 0.000 0.429 100 V N 0.695 120.524 119.914 -0.142 0.000 2.453 100 V HA -0.122 3.998 4.120 0.000 0.000 0.247 100 V C 2.021 178.016 176.094 -0.165 0.000 1.048 100 V CA 1.054 63.277 62.300 -0.128 0.000 1.049 100 V CB -0.302 31.466 31.823 -0.091 0.000 0.672 100 V HN 0.273 nan 8.190 nan 0.000 0.457 101 L N -0.341 120.746 121.223 -0.227 0.000 2.056 101 L HA -0.084 4.256 4.340 0.000 0.000 0.207 101 L C 2.446 179.222 176.870 -0.156 0.000 1.078 101 L CA 1.586 56.246 54.840 -0.299 0.000 0.749 101 L CB -1.042 40.811 42.059 -0.343 0.000 0.901 101 L HN 0.134 nan 8.230 nan 0.000 0.433 102 V N -0.272 119.466 119.914 -0.293 0.000 2.231 102 V HA -0.348 3.772 4.120 0.000 0.000 0.248 102 V C 2.782 178.824 176.094 -0.087 0.000 1.054 102 V CA 1.747 63.904 62.300 -0.239 0.000 1.015 102 V CB -0.565 30.959 31.823 -0.498 0.000 0.638 102 V HN 0.430 nan 8.190 nan 0.000 0.444 103 R N -0.267 120.169 120.500 -0.107 0.000 2.113 103 R HA -0.236 4.104 4.340 0.000 0.000 0.244 103 R C 2.354 178.656 176.300 0.003 0.000 1.142 103 R CA 1.900 57.969 56.100 -0.052 0.000 0.953 103 R CB -0.864 29.393 30.300 -0.070 0.000 0.860 103 R HN 0.580 nan 8.270 nan 0.000 0.438 104 A N -0.093 122.743 122.820 0.026 0.000 1.930 104 A HA -0.152 4.168 4.320 0.000 0.000 0.217 104 A C 2.253 179.997 177.584 0.267 0.000 1.175 104 A CA 2.038 54.157 52.037 0.136 0.000 0.627 104 A CB -0.709 18.391 19.000 0.168 0.000 0.815 104 A HN 0.477 nan 8.150 nan 0.000 0.443 105 T N -0.897 113.840 114.554 0.305 0.000 2.904 105 T HA -0.114 4.236 4.350 0.000 0.000 0.267 105 T C 1.897 176.660 174.700 0.104 0.000 1.059 105 T CA 1.232 63.495 62.100 0.271 0.000 1.137 105 T CB -0.346 68.707 68.868 0.309 0.000 0.879 105 T HN 0.523 nan 8.240 nan 0.000 0.467 106 R N 0.511 121.051 120.500 0.067 0.000 2.148 106 R HA 0.105 4.445 4.340 0.000 0.000 0.223 106 R C 2.726 179.042 176.300 0.026 0.000 1.088 106 R CA 1.110 57.228 56.100 0.031 0.000 0.985 106 R CB -1.027 29.281 30.300 0.014 0.000 0.880 106 R HN 0.525 nan 8.270 nan 0.000 0.451 107 G N 1.856 110.681 108.800 0.041 0.000 2.414 107 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 107 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 107 G C 1.375 176.292 174.900 0.029 0.000 1.188 107 G CA 0.147 45.265 45.100 0.031 0.000 0.783 107 G HN 0.028 nan 8.290 nan 0.000 0.537 108 L N 0.655 121.909 121.223 0.050 0.000 1.994 108 L HA 0.093 4.433 4.340 0.000 0.000 0.208 108 L C 2.876 179.733 176.870 -0.022 0.000 1.071 108 L CA 1.107 55.955 54.840 0.013 0.000 0.745 108 L CB -1.135 40.927 42.059 0.005 0.000 0.892 108 L HN 0.175 nan 8.230 nan 0.000 0.431 109 L N -1.263 119.948 121.223 -0.021 0.000 2.450 109 L HA -0.174 4.166 4.340 0.000 0.000 0.224 109 L C 2.564 179.419 176.870 -0.024 0.000 1.149 109 L CA 0.545 55.365 54.840 -0.034 0.000 0.816 109 L CB -0.397 41.643 42.059 -0.031 0.000 0.932 109 L HN 0.261 nan 8.230 nan 0.000 0.449 110 R N 0.191 120.682 120.500 -0.014 0.000 2.115 110 R HA -0.021 4.319 4.340 0.000 0.000 0.226 110 R C 0.639 176.928 176.300 -0.018 0.000 1.100 110 R CA 0.803 56.895 56.100 -0.013 0.000 0.980 110 R CB 0.139 30.435 30.300 -0.006 0.000 0.875 110 R HN 0.232 nan 8.270 nan 0.000 0.445 111 R N 0.510 120.997 120.500 -0.021 0.000 3.050 111 R HA 0.154 4.494 4.340 0.000 0.000 0.275 111 R C -1.929 174.346 176.300 -0.042 0.000 1.373 111 R CA -1.364 54.720 56.100 -0.027 0.000 1.612 111 R CB 1.012 31.300 30.300 -0.021 0.000 1.218 111 R HN 0.121 nan 8.270 nan 0.000 0.621 112 P HA -0.265 nan 4.420 nan 0.000 0.215 112 P C 1.091 178.347 177.300 -0.073 0.000 1.157 112 P CA 1.530 64.594 63.100 -0.059 0.000 0.868 112 P CB 0.367 32.036 31.700 -0.052 0.000 0.788 113 A N 0.003 122.781 122.820 -0.069 0.000 1.865 113 A HA -0.191 4.129 4.320 0.000 0.000 0.217 113 A C 2.326 179.839 177.584 -0.119 0.000 1.191 113 A CA 1.843 53.828 52.037 -0.088 0.000 0.623 113 A CB -1.738 17.219 19.000 -0.071 0.000 0.826 113 A HN 0.169 nan 8.150 nan 0.000 0.444 114 L N 0.289 121.456 121.223 -0.093 0.000 1.990 114 L HA -0.171 4.169 4.340 0.000 0.000 0.213 114 L C 2.580 179.382 176.870 -0.114 0.000 1.072 114 L CA 2.751 57.532 54.840 -0.099 0.000 0.755 114 L CB -0.891 41.146 42.059 -0.037 0.000 0.889 114 L HN 0.333 nan 8.230 nan 0.000 0.432 115 S N -1.154 114.495 115.700 -0.084 0.000 2.374 115 S HA -0.221 4.249 4.470 0.000 0.000 0.227 115 S C 1.796 176.327 174.600 -0.114 0.000 1.037 115 S CA 1.770 59.918 58.200 -0.087 0.000 1.024 115 S CB -0.696 62.451 63.200 -0.088 0.000 0.861 115 S HN 0.632 nan 8.310 nan 0.000 0.456 116 T N 2.512 116.990 114.554 -0.127 0.000 2.684 116 T HA 0.048 4.398 4.350 0.000 0.000 0.267 116 T C 1.187 175.782 174.700 -0.174 0.000 1.036 116 T CA 1.068 63.091 62.100 -0.130 0.000 1.148 116 T CB -0.476 68.320 68.868 -0.120 0.000 0.863 116 T HN 0.542 nan 8.240 nan 0.000 0.436 120 Q N 0.692 120.502 119.800 0.018 0.000 2.096 120 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 120 Q C 1.974 177.994 176.000 0.033 0.000 0.982 120 Q CA 2.150 57.959 55.803 0.011 0.000 0.850 120 Q CB -0.075 28.644 28.738 -0.032 0.000 0.901 120 Q HN 0.450 nan 8.270 nan 0.000 0.422 121 S N 0.013 115.741 115.700 0.047 0.000 2.382 121 S HA -0.102 4.368 4.470 0.000 0.000 0.228 121 S C 1.932 176.583 174.600 0.085 0.000 1.027 121 S CA 1.434 59.688 58.200 0.088 0.000 0.991 121 S CB -0.167 63.138 63.200 0.175 0.000 0.823 121 S HN 0.392 nan 8.310 nan 0.000 0.469 122 T N 1.354 115.976 114.554 0.114 0.000 3.055 122 T HA 0.011 4.361 4.350 0.000 0.000 0.265 122 T C 1.979 176.702 174.700 0.038 0.000 1.111 122 T CA 1.105 63.269 62.100 0.106 0.000 1.118 122 T CB -0.106 68.889 68.868 0.211 0.000 0.909 122 T HN 0.569 nan 8.240 nan 0.000 0.501 123 S N 0.790 116.518 115.700 0.046 0.000 2.502 123 S HA 0.007 4.477 4.470 0.000 0.000 0.215 123 S C 1.835 176.431 174.600 -0.006 0.000 1.009 123 S CA 0.484 58.685 58.200 0.001 0.000 0.908 123 S CB -0.199 63.020 63.200 0.033 0.000 0.801 123 S HN 0.493 nan 8.310 nan 0.000 0.505 124 T N -0.859 113.699 114.554 0.007 0.000 3.054 124 T HA 0.595 4.945 4.350 0.000 0.000 0.255 124 T C 0.514 175.214 174.700 0.001 0.000 1.035 124 T CA 0.164 62.266 62.100 0.004 0.000 0.941 124 T CB 0.140 69.016 68.868 0.014 0.000 1.026 124 T HN 0.475 nan 8.240 nan 0.000 0.533 125 A N 2.558 125.375 122.820 -0.006 0.000 2.444 125 A HA 0.382 4.702 4.320 0.000 0.000 0.273 125 A C 0.452 178.019 177.584 -0.028 0.000 1.136 125 A CA -0.574 51.448 52.037 -0.024 0.000 0.799 125 A CB -0.154 18.824 19.000 -0.037 0.000 1.081 125 A HN 0.488 nan 8.150 nan 0.000 0.509 126 N N 3.096 121.782 118.700 -0.023 0.000 2.458 126 N HA 0.033 4.773 4.740 0.000 0.000 0.270 126 N C 0.868 176.365 175.510 -0.022 0.000 1.102 126 N CA -0.147 52.894 53.050 -0.015 0.000 0.967 126 N CB 1.573 40.060 38.487 -0.001 0.000 1.078 126 N HN 0.346 nan 8.380 nan 0.000 0.471 127 V N 4.400 124.304 119.914 -0.016 0.000 2.867 127 V HA -0.155 3.965 4.120 0.000 0.000 0.260 127 V C 2.058 178.154 176.094 0.004 0.000 1.099 127 V CA 2.210 64.503 62.300 -0.011 0.000 1.122 127 V CB -0.678 31.140 31.823 -0.008 0.000 0.708 127 V HN 0.808 nan 8.190 nan 0.000 0.490 128 A N -1.600 121.226 122.820 0.010 0.000 2.014 128 A HA -0.100 4.220 4.320 0.000 0.000 0.218 128 A C 2.466 180.074 177.584 0.041 0.000 1.163 128 A CA 1.853 53.905 52.037 0.024 0.000 0.652 128 A CB -0.386 18.628 19.000 0.022 0.000 0.808 128 A HN 0.520 nan 8.150 nan 0.000 0.449 129 S N -1.679 114.041 115.700 0.033 0.000 2.460 129 S HA 0.146 4.616 4.470 0.000 0.000 0.226 129 S C 0.624 175.246 174.600 0.038 0.000 1.057 129 S CA 0.882 59.120 58.200 0.063 0.000 0.948 129 S CB 0.126 63.354 63.200 0.046 0.000 0.822 129 S HN 0.699 nan 8.310 nan 0.000 0.512 130 V N 3.167 123.020 119.914 -0.101 0.000 2.320 130 V HA 0.531 4.651 4.120 0.000 0.000 0.268 130 V C -2.426 173.622 176.094 -0.076 0.000 1.021 130 V CA -1.985 60.147 62.300 -0.279 0.000 0.813 130 V CB 1.411 32.847 31.823 -0.644 0.000 1.054 130 V HN 0.074 nan 8.190 nan 0.000 0.444 131 P HA -0.097 nan 4.420 nan 0.000 0.216 131 P C 0.933 178.257 177.300 0.039 0.000 1.150 131 P CA 1.422 64.545 63.100 0.038 0.000 0.843 131 P CB 0.281 32.021 31.700 0.066 0.000 0.787 132 D N -0.927 119.508 120.400 0.058 0.000 2.310 132 D HA -0.049 4.591 4.640 0.000 0.000 0.212 132 D C 1.935 178.269 176.300 0.057 0.000 0.965 132 D CA 0.987 55.031 54.000 0.073 0.000 0.879 132 D CB -0.632 40.236 40.800 0.115 0.000 0.921 132 D HN 0.068 nan 8.370 nan 0.000 0.510 133 A N 0.941 123.776 122.820 0.025 0.000 1.997 133 A HA -0.137 4.183 4.320 0.000 0.000 0.221 133 A C 2.295 179.888 177.584 0.015 0.000 1.172 133 A CA 2.109 54.154 52.037 0.015 0.000 0.645 133 A CB -1.119 17.872 19.000 -0.016 0.000 0.813 133 A HN 0.313 nan 8.150 nan 0.000 0.454 134 G N -0.314 108.496 108.800 0.017 0.000 2.739 134 G HA2 -0.343 3.617 3.960 0.000 0.000 0.216 134 G HA3 -0.343 3.617 3.960 0.000 0.000 0.216 134 G C 1.525 176.450 174.900 0.041 0.000 1.298 134 G CA 1.263 46.375 45.100 0.021 0.000 0.804 134 G HN 0.538 nan 8.290 nan 0.000 0.623 135 K N -0.037 120.396 120.400 0.055 0.000 2.192 135 K HA -0.302 4.018 4.320 0.000 0.000 0.214 135 K C 2.677 179.336 176.600 0.098 0.000 1.046 135 K CA 2.388 58.718 56.287 0.072 0.000 0.937 135 K CB -0.811 31.737 32.500 0.080 0.000 0.734 135 K HN 0.434 nan 8.250 nan 0.000 0.473 136 V N 0.531 120.516 119.914 0.118 0.000 2.233 136 V HA -0.298 3.822 4.120 0.000 0.000 0.247 136 V C 1.900 178.152 176.094 0.263 0.000 1.050 136 V CA 2.466 64.884 62.300 0.197 0.000 1.010 136 V CB -0.958 30.996 31.823 0.218 0.000 0.637 136 V HN 0.393 nan 8.190 nan 0.000 0.444 137 D N -0.207 120.301 120.400 0.181 0.000 2.213 137 D HA -0.099 4.541 4.640 0.000 0.000 0.205 137 D C 2.090 178.501 176.300 0.184 0.000 0.961 137 D CA 0.858 54.987 54.000 0.216 0.000 0.853 137 D CB -0.480 40.354 40.800 0.057 0.000 0.967 137 D HN 0.368 nan 8.370 nan 0.000 0.496 138 R N 0.791 121.360 120.500 0.115 0.000 2.103 138 R HA -0.033 4.307 4.340 0.000 0.000 0.242 138 R C 2.208 178.570 176.300 0.103 0.000 1.142 138 R CA 1.779 57.933 56.100 0.089 0.000 0.960 138 R CB -0.735 29.601 30.300 0.061 0.000 0.858 138 R HN 0.269 nan 8.270 nan 0.000 0.439 139 A N -0.854 122.037 122.820 0.119 0.000 1.902 139 A HA -0.148 4.172 4.320 0.000 0.000 0.217 139 A C 2.162 179.803 177.584 0.095 0.000 1.181 139 A CA 1.300 53.389 52.037 0.087 0.000 0.623 139 A CB -0.756 18.291 19.000 0.078 0.000 0.818 139 A HN 0.430 nan 8.150 nan 0.000 0.443 140 F N 0.875 120.860 119.950 0.059 0.000 2.075 140 F HA -0.235 4.292 4.527 0.000 0.000 0.297 140 F C 2.675 178.475 175.800 -0.001 0.000 1.113 140 F CA 2.024 60.045 58.000 0.036 0.000 1.218 140 F CB -0.138 38.922 39.000 0.101 0.000 0.984 140 F HN 0.335 nan 8.300 nan 0.000 0.472 141 R N 0.489 121.154 120.500 0.275 0.000 2.133 141 R HA -0.305 4.035 4.340 0.000 0.000 0.247 141 R C 1.927 178.281 176.300 0.090 0.000 1.151 141 R CA 1.911 58.103 56.100 0.153 0.000 0.971 141 R CB -1.082 29.278 30.300 0.099 0.000 0.866 141 R HN 0.355 nan 8.270 nan 0.000 0.447 142 Q N 2.123 121.961 119.800 0.063 0.000 2.050 142 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 142 Q C 1.227 177.221 176.000 -0.011 0.000 0.980 142 Q CA 1.834 57.647 55.803 0.017 0.000 0.840 142 Q CB -0.341 28.400 28.738 0.005 0.000 0.898 142 Q HN 0.701 nan 8.270 nan 0.000 0.424 146 D N 0.956 121.340 120.400 -0.026 0.000 2.213 146 D HA 0.112 4.752 4.640 0.000 0.000 0.205 146 D C 1.931 178.210 176.300 -0.035 0.000 0.961 146 D CA 1.377 55.354 54.000 -0.038 0.000 0.853 146 D CB 0.391 41.165 40.800 -0.044 0.000 0.967 146 D HN 0.371 nan 8.370 nan 0.000 0.496 147 A N 0.855 123.656 122.820 -0.030 0.000 1.874 147 A HA 0.135 4.455 4.320 0.000 0.000 0.214 147 A C 2.250 179.828 177.584 -0.011 0.000 1.189 147 A CA 1.505 53.527 52.037 -0.025 0.000 0.615 147 A CB -0.638 18.344 19.000 -0.029 0.000 0.830 147 A HN 0.173 nan 8.150 nan 0.000 0.443 148 A N -1.222 121.597 122.820 -0.001 0.000 2.076 148 A HA 0.263 4.583 4.320 0.000 0.000 0.220 148 A C 2.016 179.603 177.584 0.005 0.000 1.160 148 A CA 1.720 53.765 52.037 0.013 0.000 0.653 148 A CB -1.261 17.755 19.000 0.026 0.000 0.801 148 A HN 2.021 nan 8.150 nan 0.000 0.455 149 G N -1.416 107.373 108.800 -0.018 0.000 2.198 149 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 149 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 149 G C 0.003 174.859 174.900 -0.074 0.000 1.042 149 G CA 0.337 45.413 45.100 -0.042 0.000 0.791 149 G HN 0.538 nan 8.290 nan 0.000 0.502 150 I N 0.286 120.812 120.570 -0.073 0.000 2.342 150 I HA 0.257 4.427 4.170 0.000 0.000 0.291 150 I C 1.336 177.289 176.117 -0.273 0.000 1.010 150 I CA -0.474 60.741 61.300 -0.142 0.000 1.308 150 I CB 1.097 39.115 38.000 0.030 0.000 1.400 150 I HN 0.241 nan 8.210 nan 0.000 0.488 151 E N 4.100 123.930 120.200 -0.616 0.000 2.340 151 E HA -0.030 4.320 4.350 0.000 0.000 0.194 151 E C 0.777 177.185 176.600 -0.321 0.000 0.996 151 E CA 0.464 56.600 56.400 -0.439 0.000 0.869 151 E CB 0.199 29.647 29.700 -0.420 0.000 0.835 151 E HN 0.680 nan 8.360 nan 0.000 0.493 152 H N 1.207 120.276 119.070 -0.003 0.000 2.536 152 H HA 0.160 4.716 4.556 0.000 0.000 0.276 152 H C -1.688 173.656 175.328 0.027 0.000 1.019 152 H CA -0.914 55.144 56.048 0.017 0.000 1.159 152 H CB -1.258 28.525 29.762 0.035 0.000 1.373 152 H HN 0.138 nan 8.280 nan 0.000 0.584 153 P HA -0.018 nan 4.420 nan 0.000 0.267 153 P C 0.591 177.940 177.300 0.080 0.000 1.205 153 P CA 0.510 63.668 63.100 0.096 0.000 0.765 153 P CB 1.182 32.913 31.700 0.052 0.000 0.828 154 T N 0.457 115.059 114.554 0.080 0.000 2.874 154 T HA 0.072 4.422 4.350 0.000 0.000 0.281 154 T C 1.417 176.142 174.700 0.043 0.000 0.994 154 T CA -0.241 61.893 62.100 0.057 0.000 1.015 154 T CB 0.869 69.767 68.868 0.050 0.000 1.028 154 T HN 0.417 nan 8.240 nan 0.000 0.523 155 E N 1.057 121.277 120.200 0.033 0.000 2.114 155 E HA -0.220 4.130 4.350 0.000 0.000 0.199 155 E C 1.851 178.467 176.600 0.026 0.000 1.008 155 E CA 2.476 58.892 56.400 0.027 0.000 0.810 155 E CB -0.211 29.502 29.700 0.021 0.000 0.739 155 E HN 0.849 nan 8.360 nan 0.000 0.456 156 E N -0.328 119.888 120.200 0.027 0.000 2.152 156 E HA -0.189 4.161 4.350 0.000 0.000 0.192 156 E C 1.362 177.981 176.600 0.032 0.000 0.983 156 E CA 1.440 57.855 56.400 0.025 0.000 0.818 156 E CB -0.088 29.624 29.700 0.021 0.000 0.758 156 E HN 0.275 nan 8.360 nan 0.000 0.467 157 D N 0.466 120.891 120.400 0.040 0.000 2.084 157 D HA -0.134 4.506 4.640 0.000 0.000 0.196 157 D C 2.000 178.325 176.300 0.042 0.000 0.985 157 D CA 0.977 55.005 54.000 0.048 0.000 0.826 157 D CB -0.204 40.635 40.800 0.065 0.000 0.978 157 D HN 0.217 nan 8.370 nan 0.000 0.456 158 L N 0.731 121.978 121.223 0.039 0.000 2.083 158 L HA -0.108 4.232 4.340 0.000 0.000 0.209 158 L C 2.538 179.428 176.870 0.032 0.000 1.083 158 L CA 1.371 56.232 54.840 0.036 0.000 0.752 158 L CB -0.928 41.151 42.059 0.033 0.000 0.899 158 L HN -0.006 nan 8.230 nan 0.000 0.433 159 T N -0.785 113.787 114.554 0.029 0.000 2.821 159 T HA -0.138 4.212 4.350 0.000 0.000 0.267 159 T C 1.969 176.684 174.700 0.026 0.000 1.046 159 T CA 1.230 63.345 62.100 0.024 0.000 1.139 159 T CB -0.188 68.692 68.868 0.021 0.000 0.871 159 T HN 0.423 nan 8.240 nan 0.000 0.454 160 A N 0.935 123.772 122.820 0.029 0.000 1.873 160 A HA 0.054 4.374 4.320 0.000 0.000 0.215 160 A C 2.216 179.821 177.584 0.034 0.000 1.186 160 A CA 1.139 53.194 52.037 0.031 0.000 0.616 160 A CB -0.825 18.194 19.000 0.032 0.000 0.823 160 A HN 0.457 nan 8.150 nan 0.000 0.442 161 L N -0.929 120.316 121.223 0.036 0.000 2.131 161 L HA -0.153 4.187 4.340 0.000 0.000 0.210 161 L C 2.733 179.623 176.870 0.034 0.000 1.092 161 L CA 1.625 56.486 54.840 0.036 0.000 0.759 161 L CB -0.301 41.783 42.059 0.041 0.000 0.903 161 L HN 0.429 nan 8.230 nan 0.000 0.435 162 R N 0.010 120.530 120.500 0.033 0.000 2.090 162 R HA -0.087 4.253 4.340 0.000 0.000 0.228 162 R C 2.220 178.536 176.300 0.028 0.000 1.110 162 R CA 0.944 57.061 56.100 0.028 0.000 0.973 162 R CB -0.045 30.268 30.300 0.022 0.000 0.869 162 R HN 0.326 nan 8.270 nan 0.000 0.440 163 L N 0.576 121.817 121.223 0.030 0.000 2.056 163 L HA -0.176 4.164 4.340 0.000 0.000 0.207 163 L C 2.549 179.453 176.870 0.057 0.000 1.078 163 L CA 0.941 55.803 54.840 0.036 0.000 0.749 163 L CB -0.614 41.464 42.059 0.031 0.000 0.901 163 L HN 0.293 nan 8.230 nan 0.000 0.433 164 L N 0.463 121.720 121.223 0.057 0.000 1.997 164 L HA -0.246 4.094 4.340 0.000 0.000 0.216 164 L C 2.735 179.674 176.870 0.116 0.000 1.074 164 L CA 2.078 56.963 54.840 0.076 0.000 0.763 164 L CB -0.222 41.862 42.059 0.043 0.000 0.890 164 L HN 0.294 nan 8.230 nan 0.000 0.434 165 V N -3.315 116.641 119.914 0.071 0.000 2.626 165 V HA -0.264 3.856 4.120 0.000 0.000 0.252 165 V C 2.068 178.337 176.094 0.291 0.000 1.067 165 V CA 1.564 63.927 62.300 0.106 0.000 1.081 165 V CB -0.538 31.282 31.823 -0.005 0.000 0.686 165 V HN 0.534 nan 8.190 nan 0.000 0.468 166 Q N -0.293 119.596 119.800 0.148 0.000 2.062 166 Q HA 0.020 4.360 4.340 0.000 0.000 0.196 166 Q C 2.181 178.271 176.000 0.149 0.000 0.967 166 Q CA 1.647 57.509 55.803 0.098 0.000 0.832 166 Q CB -0.234 28.508 28.738 0.007 0.000 0.899 166 Q HN 0.652 nan 8.270 nan 0.000 0.442 167 L N -0.205 121.099 121.223 0.134 0.000 2.017 167 L HA -0.159 4.181 4.340 0.000 0.000 0.208 167 L C 1.879 178.841 176.870 0.153 0.000 1.073 167 L CA 1.875 56.785 54.840 0.117 0.000 0.745 167 L CB -0.849 41.272 42.059 0.104 0.000 0.894 167 L HN 0.386 nan 8.230 nan 0.000 0.432 168 W N -0.036 121.281 121.300 0.029 0.000 2.302 168 W HA -0.322 4.338 4.660 0.000 0.000 0.320 168 W C 2.292 178.810 176.519 -0.002 0.000 1.241 168 W CA 2.353 59.690 57.345 -0.013 0.000 1.264 168 W CB -0.819 28.585 29.460 -0.094 0.000 1.154 168 W HN 0.225 nan 8.180 nan 0.000 0.483 169 F N 0.681 120.524 119.950 -0.178 0.000 2.126 169 F HA -0.119 4.408 4.527 0.000 0.000 0.299 169 F C 2.659 178.273 175.800 -0.310 0.000 1.096 169 F CA 2.363 60.148 58.000 -0.357 0.000 1.255 169 F CB -1.177 37.749 39.000 -0.122 0.000 0.997 169 F HN -0.006 nan 8.300 nan 0.000 0.479 170 G N -0.451 108.371 108.800 0.037 0.000 2.446 170 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 170 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 170 G C 1.799 176.639 174.900 -0.101 0.000 1.168 170 G CA 1.224 46.314 45.100 -0.018 0.000 0.771 170 G HN 0.264 nan 8.290 nan 0.000 0.551 171 V N 1.542 121.370 119.914 -0.143 0.000 2.332 171 V HA -0.180 3.940 4.120 0.000 0.000 0.248 171 V C 2.799 178.745 176.094 -0.248 0.000 1.055 171 V CA 1.238 63.440 62.300 -0.164 0.000 1.038 171 V CB -0.386 31.358 31.823 -0.131 0.000 0.651 171 V HN 0.273 nan 8.190 nan 0.000 0.450 172 I N -0.358 119.949 120.570 -0.439 0.000 2.202 172 I HA -0.216 3.954 4.170 0.000 0.000 0.242 172 I C 2.585 178.534 176.117 -0.280 0.000 1.091 172 I CA 1.509 62.531 61.300 -0.465 0.000 1.368 172 I CB -1.358 36.167 38.000 -0.790 0.000 1.058 172 I HN 0.411 nan 8.210 nan 0.000 0.410 173 Q N 0.115 119.778 119.800 -0.228 0.000 2.061 173 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 173 Q C 2.470 178.409 176.000 -0.102 0.000 0.984 173 Q CA 2.260 57.984 55.803 -0.131 0.000 0.846 173 Q CB -0.114 28.582 28.738 -0.071 0.000 0.902 173 Q HN 0.459 nan 8.270 nan 0.000 0.421 174 S N -0.190 115.452 115.700 -0.096 0.000 2.370 174 S HA -0.207 4.263 4.470 0.000 0.000 0.226 174 S C 2.150 176.708 174.600 -0.071 0.000 1.033 174 S CA 1.499 59.657 58.200 -0.070 0.000 1.011 174 S CB -0.580 62.583 63.200 -0.061 0.000 0.852 174 S HN 0.614 nan 8.310 nan 0.000 0.457 175 C N 1.053 120.298 119.300 -0.091 0.000 2.446 175 C HA 0.140 4.600 4.460 0.000 0.000 0.277 175 C C 2.551 177.496 174.990 -0.076 0.000 1.275 175 C CA 0.845 59.816 59.018 -0.079 0.000 1.727 175 C CB -1.779 25.907 27.740 -0.091 0.000 2.010 175 C HN 0.711 nan 8.230 nan 0.000 0.486 176 L N 1.852 123.017 121.223 -0.095 0.000 2.127 176 L HA -0.141 4.199 4.340 0.000 0.000 0.211 176 L C 1.854 178.685 176.870 -0.065 0.000 1.089 176 L CA 2.144 56.934 54.840 -0.084 0.000 0.757 176 L CB -0.688 41.310 42.059 -0.100 0.000 0.899 176 L HN 0.678 nan 8.230 nan 0.000 0.434 177 N N -1.142 117.522 118.700 -0.059 0.000 2.273 177 N HA 0.164 4.904 4.740 0.000 0.000 0.231 177 N C 0.975 176.463 175.510 -0.038 0.000 1.134 177 N CA 0.549 53.571 53.050 -0.046 0.000 0.856 177 N CB 1.009 39.471 38.487 -0.042 0.000 1.068 177 N HN 0.234 nan 8.380 nan 0.000 0.510 178 G N 1.775 110.552 108.800 -0.039 0.000 2.141 178 G HA2 -0.272 3.688 3.960 0.000 0.000 0.231 178 G HA3 -0.272 3.688 3.960 0.000 0.000 0.231 178 G C 0.821 175.705 174.900 -0.027 0.000 0.984 178 G CA -0.263 44.819 45.100 -0.031 0.000 0.660 178 G HN 0.417 nan 8.290 nan 0.000 0.525 179 R N -0.544 119.939 120.500 -0.029 0.000 2.280 179 R HA 0.359 4.699 4.340 0.000 0.000 0.195 179 R C 0.568 176.855 176.300 -0.022 0.000 0.935 179 R CA 1.193 57.279 56.100 -0.024 0.000 1.033 179 R CB 0.652 30.938 30.300 -0.024 0.000 0.964 179 R HN 0.622 nan 8.270 nan 0.000 0.489 180 V N -0.723 119.176 119.914 -0.025 0.000 2.888 180 V HA 0.321 4.441 4.120 0.000 0.000 0.309 180 V C 0.145 176.228 176.094 -0.019 0.000 1.114 180 V CA -1.492 60.796 62.300 -0.020 0.000 0.940 180 V CB 1.858 33.668 31.823 -0.021 0.000 1.021 180 V HN 0.150 nan 8.190 nan 0.000 0.426 181 S N 2.538 118.231 115.700 -0.012 0.000 2.573 181 S HA 0.373 4.843 4.470 0.000 0.000 0.277 181 S C 1.053 175.649 174.600 -0.007 0.000 1.346 181 S CA -0.258 57.936 58.200 -0.009 0.000 1.034 181 S CB 0.447 63.645 63.200 -0.003 0.000 0.879 181 S HN 0.645 nan 8.310 nan 0.000 0.528 182 I N 1.746 122.312 120.570 -0.006 0.000 2.163 182 I HA -0.103 4.067 4.170 0.000 0.000 0.243 182 I C -0.752 175.375 176.117 0.017 0.000 1.085 182 I CA 1.133 62.432 61.300 -0.000 0.000 1.347 182 I CB -1.490 36.509 38.000 -0.002 0.000 1.044 182 I HN 0.526 nan 8.210 nan 0.000 0.408 183 P HA -0.149 nan 4.420 nan 0.000 0.215 183 P C 0.995 178.315 177.300 0.033 0.000 1.153 183 P CA 1.499 64.617 63.100 0.030 0.000 0.853 183 P CB -0.025 31.689 31.700 0.022 0.000 0.788 184 D N -1.076 119.336 120.400 0.021 0.000 2.183 184 D HA -0.051 4.589 4.640 0.000 0.000 0.203 184 D C 2.000 178.316 176.300 0.026 0.000 0.969 184 D CA 1.216 55.228 54.000 0.020 0.000 0.842 184 D CB -0.707 40.098 40.800 0.009 0.000 0.957 184 D HN 0.020 nan 8.370 nan 0.000 0.484 185 A N 1.283 124.114 122.820 0.019 0.000 1.851 185 A HA -0.241 4.079 4.320 0.000 0.000 0.216 185 A C 2.064 179.691 177.584 0.072 0.000 1.195 185 A CA 1.691 53.741 52.037 0.023 0.000 0.622 185 A CB -0.695 18.299 19.000 -0.010 0.000 0.831 185 A HN 0.204 nan 8.150 nan 0.000 0.444 186 E N -0.593 119.661 120.200 0.091 0.000 2.097 186 E HA -0.193 4.157 4.350 0.000 0.000 0.196 186 E C 2.298 179.012 176.600 0.189 0.000 1.000 186 E CA 1.352 57.850 56.400 0.163 0.000 0.804 186 E CB -0.241 29.549 29.700 0.151 0.000 0.740 186 E HN 0.567 nan 8.360 nan 0.000 0.454 187 S N 0.475 116.241 115.700 0.111 0.000 2.368 187 S HA -0.180 4.290 4.470 0.000 0.000 0.225 187 S C 1.513 176.147 174.600 0.057 0.000 1.030 187 S CA 1.434 59.674 58.200 0.067 0.000 0.999 187 S CB -0.215 63.009 63.200 0.039 0.000 0.844 187 S HN 0.186 nan 8.310 nan 0.000 0.459 188 D N 0.857 121.296 120.400 0.064 0.000 2.178 188 D HA -0.018 4.622 4.640 0.000 0.000 0.201 188 D C 1.795 178.154 176.300 0.098 0.000 0.980 188 D CA 0.773 54.808 54.000 0.060 0.000 0.842 188 D CB -0.287 40.539 40.800 0.044 0.000 0.948 188 D HN 0.440 nan 8.370 nan 0.000 0.472 189 I N 0.398 121.068 120.570 0.166 0.000 2.252 189 I HA -0.208 3.962 4.170 0.000 0.000 0.245 189 I C 2.583 178.840 176.117 0.233 0.000 1.102 189 I CA 0.671 62.127 61.300 0.259 0.000 1.385 189 I CB -0.011 38.212 38.000 0.371 0.000 1.064 189 I HN -0.120 nan 8.210 nan 0.000 0.414 190 R N 0.874 121.464 120.500 0.149 0.000 2.083 190 R HA -0.205 4.135 4.340 0.000 0.000 0.237 190 R C 2.381 178.611 176.300 -0.116 0.000 1.137 190 R CA 1.680 57.657 56.100 -0.205 0.000 0.951 190 R CB -0.565 29.508 30.300 -0.378 0.000 0.851 190 R HN 0.193 nan 8.270 nan 0.000 0.434 191 R N 0.558 121.032 120.500 -0.044 0.000 2.083 191 R HA -0.053 4.287 4.340 0.000 0.000 0.237 191 R C 2.062 178.364 176.300 0.003 0.000 1.137 191 R CA 2.106 58.191 56.100 -0.025 0.000 0.951 191 R CB -0.888 29.408 30.300 -0.007 0.000 0.851 191 R HN 0.230 nan 8.270 nan 0.000 0.434 192 A N -0.019 122.824 122.820 0.038 0.000 1.892 192 A HA -0.225 4.095 4.320 0.000 0.000 0.218 192 A C 2.619 180.237 177.584 0.055 0.000 1.188 192 A CA 1.840 53.911 52.037 0.058 0.000 0.631 192 A CB -1.301 17.757 19.000 0.096 0.000 0.822 192 A HN 0.592 nan 8.150 nan 0.000 0.447 193 C N -0.350 118.990 119.300 0.067 0.000 2.413 193 C HA -0.126 4.334 4.460 0.000 0.000 0.276 193 C C 2.360 177.363 174.990 0.022 0.000 1.236 193 C CA 1.204 60.258 59.018 0.062 0.000 1.735 193 C CB -1.251 26.549 27.740 0.099 0.000 2.031 193 C HN 0.613 nan 8.230 nan 0.000 0.474 194 D N 0.171 120.564 120.400 -0.013 0.000 2.178 194 D HA -0.065 4.575 4.640 0.000 0.000 0.201 194 D C 1.878 178.177 176.300 -0.002 0.000 0.980 194 D CA 1.026 55.014 54.000 -0.020 0.000 0.842 194 D CB -0.171 40.603 40.800 -0.043 0.000 0.948 194 D HN 0.290 nan 8.370 nan 0.000 0.472 195 L N -0.091 121.135 121.223 0.005 0.000 2.262 195 L HA 0.130 4.470 4.340 0.000 0.000 0.197 195 L C 2.301 179.181 176.870 0.016 0.000 1.073 195 L CA 0.759 55.605 54.840 0.009 0.000 0.800 195 L CB -0.842 41.223 42.059 0.010 0.000 0.987 195 L HN -0.028 nan 8.230 nan 0.000 0.470 196 L N -1.013 120.225 121.223 0.025 0.000 2.275 196 L HA -0.141 4.199 4.340 0.000 0.000 0.215 196 L C 1.042 177.929 176.870 0.028 0.000 1.119 196 L CA 0.462 55.320 54.840 0.029 0.000 0.790 196 L CB -0.142 41.940 42.059 0.038 0.000 0.919 196 L HN 0.199 nan 8.230 nan 0.000 0.443 197 L N -1.790 119.450 121.223 0.029 0.000 2.910 197 L HA 0.110 4.450 4.340 0.000 0.000 0.252 197 L C 1.602 178.487 176.870 0.025 0.000 1.195 197 L CA 0.414 55.273 54.840 0.031 0.000 1.003 197 L CB 0.137 42.220 42.059 0.039 0.000 1.328 197 L HN -0.154 nan 8.230 nan 0.000 0.540 198 V N 0.401 120.326 119.914 0.018 0.000 2.439 198 V HA -0.302 3.818 4.120 0.000 0.000 0.253 198 V C 1.489 177.591 176.094 0.013 0.000 1.074 198 V CA 2.278 64.586 62.300 0.012 0.000 1.076 198 V CB -0.138 31.689 31.823 0.007 0.000 0.664 198 V HN 0.675 nan 8.190 nan 0.000 0.461 199 N N -1.101 117.609 118.700 0.016 0.000 2.187 199 N HA 0.299 5.039 4.740 0.000 0.000 0.212 199 N C -0.022 175.504 175.510 0.026 0.000 1.152 199 N CA -0.259 52.800 53.050 0.015 0.000 0.872 199 N CB 0.243 38.737 38.487 0.010 0.000 1.025 199 N HN 0.341 nan 8.380 nan 0.000 0.514 200 L N 2.264 123.509 121.223 0.037 0.000 2.720 200 L HA -0.092 4.248 4.340 0.000 0.000 0.289 200 L C 0.474 177.385 176.870 0.067 0.000 1.232 200 L CA 0.174 55.048 54.840 0.056 0.000 0.915 200 L CB 0.012 42.106 42.059 0.059 0.000 1.184 200 L HN 0.297 nan 8.230 nan 0.000 0.491 201 S N 2.595 118.351 115.700 0.094 0.000 2.585 201 S HA 0.163 4.633 4.470 0.000 0.000 0.273 201 S C 0.170 174.912 174.600 0.236 0.000 1.339 201 S CA -0.827 57.451 58.200 0.131 0.000 1.028 201 S CB 0.626 63.914 63.200 0.148 0.000 0.906 201 S HN 0.753 nan 8.310 nan 0.000 0.528 202 H N 0.000 119.065 119.070 -0.008 0.000 2.539 202 H HA 0.000 4.556 4.556 0.000 0.000 0.296 202 H CA 0.000 56.053 56.048 0.009 0.000 1.023 202 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496