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 1w74_1_A DATA FIRST_RESID 12 DATA SEQUENCE LATATATLHT NRGDIKIALF GNHAPKTVAN FVGLAQGTKD YSTQNASGGP DATA SEQUENCE SGPFYDGAVF HRVIQGFMIQ GGDPTGTGRG GPGYKFADEF HPELQFDKPY DATA SEQUENCE LLAMANAGPG TNGSQFFITV GKTPHLNRRH TIFGEVIDAE SQRVVEAISK DATA SEQUENCE TATDGNDRPT DPVVIESITI S 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.970 176.870 0.166 0.000 1.165 12 L CA 0.000 54.864 54.840 0.040 0.000 0.813 12 L CB 0.000 41.917 42.059 -0.237 0.000 0.961 13 A N 0.959 123.906 122.820 0.212 0.000 2.425 13 A HA 0.447 4.763 4.320 -0.008 0.000 0.249 13 A C 1.026 178.693 177.584 0.139 0.000 1.084 13 A CA 0.872 53.052 52.037 0.238 0.000 0.781 13 A CB 0.212 19.300 19.000 0.148 0.000 1.019 13 A HN 0.427 nan 8.150 nan 0.000 0.490 14 T N -1.653 112.978 114.554 0.127 0.000 3.040 14 T HA 0.600 4.945 4.350 -0.008 0.000 0.266 14 T C 0.155 174.890 174.700 0.060 0.000 1.005 14 T CA 0.667 62.819 62.100 0.086 0.000 0.906 14 T CB -0.347 68.577 68.868 0.093 0.000 1.082 14 T HN 2.128 nan 8.240 nan 0.000 0.531 15 A N -0.073 122.774 122.820 0.045 0.000 2.549 15 A HA 0.622 4.937 4.320 -0.008 0.000 0.291 15 A C -0.891 176.694 177.584 0.001 0.000 1.034 15 A CA -0.759 51.296 52.037 0.030 0.000 0.655 15 A CB 0.826 19.854 19.000 0.046 0.000 1.299 15 A HN 0.119 nan 8.150 nan 0.000 0.427 16 T N 0.548 115.103 114.554 0.001 0.000 2.863 16 T HA 0.766 5.112 4.350 -0.008 0.000 0.285 16 T C -0.332 174.364 174.700 -0.006 0.000 1.009 16 T CA 0.410 62.495 62.100 -0.025 0.000 0.989 16 T CB 1.505 70.359 68.868 -0.024 0.000 1.004 16 T HN 1.869 nan 8.240 nan 0.000 0.455 17 A N 2.275 125.080 122.820 -0.025 0.000 2.386 17 A HA 0.768 5.083 4.320 -0.008 0.000 0.311 17 A C -0.298 177.249 177.584 -0.062 0.000 1.068 17 A CA -0.681 51.363 52.037 0.012 0.000 0.743 17 A CB 1.334 20.431 19.000 0.161 0.000 1.258 17 A HN 0.670 nan 8.150 nan 0.000 0.429 18 T N 3.344 117.832 114.554 -0.110 0.000 2.791 18 T HA 0.441 4.786 4.350 -0.008 0.000 0.288 18 T C -0.313 174.201 174.700 -0.310 0.000 0.999 18 T CA -0.198 61.754 62.100 -0.246 0.000 0.952 18 T CB 0.310 68.961 68.868 -0.361 0.000 0.938 18 T HN 0.460 nan 8.240 nan 0.000 0.444 19 L N 5.099 126.219 121.223 -0.172 0.000 2.342 19 L HA 0.276 4.611 4.340 -0.008 0.000 0.285 19 L C 0.479 177.299 176.870 -0.083 0.000 1.095 19 L CA -0.614 54.191 54.840 -0.060 0.000 0.843 19 L CB -0.103 42.017 42.059 0.102 0.000 1.201 19 L HN 0.578 nan 8.230 nan 0.000 0.445 20 H N 2.735 121.850 119.070 0.075 0.000 3.109 20 H HA 0.127 4.679 4.556 -0.008 0.000 0.266 20 H C 0.658 176.035 175.328 0.081 0.000 1.334 20 H CA -0.162 55.923 56.048 0.062 0.000 1.456 20 H CB 0.192 29.981 29.762 0.046 0.000 1.587 20 H HN 0.552 nan 8.280 nan 0.000 0.500 21 T N -0.507 114.154 114.554 0.179 0.000 2.927 21 T HA 0.009 4.355 4.350 -0.008 0.000 0.281 21 T C 1.503 176.271 174.700 0.114 0.000 0.998 21 T CA -1.054 61.143 62.100 0.161 0.000 1.019 21 T CB 1.152 70.126 68.868 0.178 0.000 1.061 21 T HN 0.501 nan 8.240 nan 0.000 0.518 22 N N 1.143 119.902 118.700 0.098 0.000 2.585 22 N HA -0.132 4.604 4.740 -0.008 0.000 0.188 22 N C 1.009 176.548 175.510 0.048 0.000 1.102 22 N CA 0.612 53.702 53.050 0.066 0.000 0.920 22 N CB -0.337 38.185 38.487 0.060 0.000 0.963 22 N HN 0.673 nan 8.380 nan 0.000 0.447 23 R N -0.553 119.974 120.500 0.045 0.000 2.472 23 R HA 0.353 4.688 4.340 -0.008 0.000 0.279 23 R C 0.328 176.632 176.300 0.007 0.000 0.953 23 R CA 0.387 56.497 56.100 0.016 0.000 1.088 23 R CB 0.780 31.078 30.300 -0.003 0.000 1.197 23 R HN 0.316 nan 8.270 nan 0.000 0.536 24 G N 1.067 109.884 108.800 0.028 0.000 2.340 24 G HA2 -0.117 3.839 3.960 -0.008 0.000 0.527 24 G HA3 -0.117 3.839 3.960 -0.008 0.000 0.527 24 G C -1.854 173.068 174.900 0.036 0.000 1.381 24 G CA -1.034 44.080 45.100 0.023 0.000 1.001 24 G HN -0.022 nan 8.290 nan 0.000 0.626 25 D N -0.140 120.279 120.400 0.030 0.000 2.302 25 D HA 0.577 5.212 4.640 -0.008 0.000 0.248 25 D C 0.479 176.751 176.300 -0.047 0.000 1.094 25 D CA 0.281 54.283 54.000 0.004 0.000 0.897 25 D CB 1.339 42.151 40.800 0.020 0.000 1.200 25 D HN 0.482 nan 8.370 nan 0.000 0.429 26 I N 2.063 122.591 120.570 -0.071 0.000 2.437 26 I HA 0.164 4.330 4.170 -0.008 0.000 0.279 26 I C 0.155 176.203 176.117 -0.114 0.000 1.028 26 I CA -0.759 60.487 61.300 -0.088 0.000 1.142 26 I CB 0.895 38.860 38.000 -0.059 0.000 1.266 26 I HN -0.098 nan 8.210 nan 0.000 0.461 27 K N 7.162 127.492 120.400 -0.117 0.000 2.297 27 K HA 0.585 4.900 4.320 -0.008 0.000 0.286 27 K C -0.646 175.870 176.600 -0.139 0.000 1.053 27 K CA -0.177 56.039 56.287 -0.118 0.000 0.940 27 K CB 1.454 33.900 32.500 -0.091 0.000 1.019 27 K HN 0.514 nan 8.250 nan 0.000 0.475 28 I N 1.966 122.439 120.570 -0.161 0.000 2.498 28 I HA 0.246 4.411 4.170 -0.008 0.000 0.290 28 I C -0.240 175.732 176.117 -0.241 0.000 1.032 28 I CA -0.917 60.243 61.300 -0.234 0.000 1.073 28 I CB 2.049 39.857 38.000 -0.321 0.000 1.251 28 I HN 0.569 nan 8.210 nan 0.000 0.426 29 A N 7.513 130.166 122.820 -0.279 0.000 2.366 29 A HA 0.696 5.011 4.320 -0.008 0.000 0.272 29 A C -0.498 176.771 177.584 -0.524 0.000 1.135 29 A CA -0.236 51.638 52.037 -0.273 0.000 0.804 29 A CB 0.242 19.146 19.000 -0.161 0.000 1.064 29 A HN 0.690 nan 8.150 nan 0.000 0.499 30 L N 2.298 123.318 121.223 -0.338 0.000 2.295 30 L HA 0.395 4.730 4.340 -0.008 0.000 0.285 30 L C -0.898 175.902 176.870 -0.117 0.000 1.035 30 L CA -0.465 54.176 54.840 -0.331 0.000 0.806 30 L CB 1.152 43.162 42.059 -0.081 0.000 1.214 30 L HN 0.644 nan 8.230 nan 0.000 0.426 31 F N 1.837 121.778 119.950 -0.015 0.000 2.560 31 F HA 0.253 4.775 4.527 -0.008 0.000 0.338 31 F C 1.495 177.351 175.800 0.095 0.000 1.201 31 F CA -1.239 56.759 58.000 -0.002 0.000 1.291 31 F CB -0.149 38.763 39.000 -0.147 0.000 1.627 31 F HN 0.587 nan 8.300 nan 0.000 0.588 32 G N 0.797 109.745 108.800 0.246 0.000 2.448 32 G HA2 -0.262 3.694 3.960 -0.008 0.000 0.219 32 G HA3 -0.262 3.694 3.960 -0.008 0.000 0.219 32 G C 1.612 176.599 174.900 0.144 0.000 1.127 32 G CA 0.568 45.768 45.100 0.166 0.000 0.766 32 G HN 0.330 nan 8.290 nan 0.000 0.552 33 N N -0.061 118.737 118.700 0.163 0.000 2.415 33 N HA 0.016 4.752 4.740 -0.008 0.000 0.176 33 N C 1.558 177.042 175.510 -0.043 0.000 1.042 33 N CA 0.636 53.711 53.050 0.041 0.000 0.902 33 N CB -0.076 38.390 38.487 -0.035 0.000 0.986 33 N HN 0.420 nan 8.380 nan 0.000 0.447 34 H N -0.115 118.922 119.070 -0.055 0.000 2.486 34 H HA 0.394 4.946 4.556 -0.007 0.000 0.287 34 H C 0.445 175.792 175.328 0.032 0.000 1.010 34 H CA 0.731 56.667 56.048 -0.185 0.000 1.324 34 H CB 0.426 29.891 29.762 -0.494 0.000 1.446 34 H HN 0.096 nan 8.280 nan 0.000 0.537 35 A N 0.972 123.923 122.820 0.218 0.000 3.317 35 A HA 0.303 4.618 4.320 -0.008 0.000 0.307 35 A C -1.976 175.684 177.584 0.126 0.000 1.003 35 A CA -1.142 51.000 52.037 0.175 0.000 0.882 35 A CB 0.493 19.623 19.000 0.216 0.000 1.136 35 A HN 0.031 nan 8.150 nan 0.000 0.488 36 P HA -0.161 nan 4.420 nan 0.000 0.216 36 P C 1.392 178.701 177.300 0.014 0.000 1.153 36 P CA 1.222 64.356 63.100 0.055 0.000 0.848 36 P CB 0.351 32.074 31.700 0.038 0.000 0.787 37 K N -0.777 119.624 120.400 0.002 0.000 2.062 37 K HA -0.044 4.271 4.320 -0.008 0.000 0.205 37 K C 2.000 178.525 176.600 -0.124 0.000 1.051 37 K CA 1.547 57.791 56.287 -0.071 0.000 0.941 37 K CB -0.359 32.115 32.500 -0.044 0.000 0.719 37 K HN 0.040 nan 8.250 nan 0.000 0.440 38 T N 0.688 115.240 114.554 -0.003 0.000 2.708 38 T HA -0.112 4.233 4.350 -0.008 0.000 0.266 38 T C 1.864 176.441 174.700 -0.205 0.000 1.037 38 T CA 1.280 63.345 62.100 -0.058 0.000 1.146 38 T CB -0.126 68.670 68.868 -0.120 0.000 0.865 38 T HN -0.038 nan 8.240 nan 0.000 0.435 39 V N 1.601 121.481 119.914 -0.057 0.000 2.358 39 V HA -0.110 4.005 4.120 -0.008 0.000 0.246 39 V C 2.882 179.028 176.094 0.087 0.000 1.047 39 V CA 1.569 63.922 62.300 0.088 0.000 1.035 39 V CB -1.138 30.773 31.823 0.147 0.000 0.658 39 V HN 0.525 nan 8.190 nan 0.000 0.452 40 A N 0.379 123.203 122.820 0.007 0.000 1.933 40 A HA -0.272 4.044 4.320 -0.008 0.000 0.218 40 A C 2.050 179.599 177.584 -0.059 0.000 1.175 40 A CA 2.272 54.295 52.037 -0.024 0.000 0.628 40 A CB -0.803 18.158 19.000 -0.065 0.000 0.814 40 A HN 0.632 nan 8.150 nan 0.000 0.444 41 N N -1.130 117.491 118.700 -0.131 0.000 2.106 41 N HA -0.154 4.582 4.740 -0.008 0.000 0.188 41 N C 1.471 177.008 175.510 0.044 0.000 1.029 41 N CA 1.848 54.805 53.050 -0.155 0.000 0.848 41 N CB -0.430 37.827 38.487 -0.384 0.000 1.007 41 N HN 0.426 nan 8.380 nan 0.000 0.423 42 F N 0.307 120.240 119.950 -0.029 0.000 2.095 42 F HA -0.148 4.375 4.527 -0.008 0.000 0.298 42 F C 2.038 177.925 175.800 0.145 0.000 1.104 42 F CA 1.168 59.242 58.000 0.122 0.000 1.232 42 F CB -0.276 38.795 39.000 0.118 0.000 0.987 42 F HN -0.082 nan 8.300 nan 0.000 0.475 43 V N 0.325 120.320 119.914 0.135 0.000 2.358 43 V HA -0.231 3.884 4.120 -0.008 0.000 0.246 43 V C 2.741 178.818 176.094 -0.029 0.000 1.047 43 V CA 1.904 64.219 62.300 0.026 0.000 1.035 43 V CB -1.557 30.318 31.823 0.087 0.000 0.658 43 V HN 0.566 nan 8.190 nan 0.000 0.452 44 G N -0.087 108.701 108.800 -0.021 0.000 2.491 44 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.218 44 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.218 44 G C 1.591 176.471 174.900 -0.034 0.000 1.180 44 G CA 1.235 46.315 45.100 -0.032 0.000 0.774 44 G HN 0.462 nan 8.290 nan 0.000 0.562 45 L N 0.645 121.816 121.223 -0.086 0.000 2.056 45 L HA -0.029 4.307 4.340 -0.008 0.000 0.207 45 L C 3.452 180.260 176.870 -0.103 0.000 1.078 45 L CA 0.965 55.699 54.840 -0.177 0.000 0.749 45 L CB -0.467 41.306 42.059 -0.476 0.000 0.901 45 L HN 0.311 nan 8.230 nan 0.000 0.433 46 A N -0.478 122.282 122.820 -0.099 0.000 1.908 46 A HA -0.267 4.049 4.320 -0.008 0.000 0.218 46 A C 2.183 179.775 177.584 0.013 0.000 1.181 46 A CA 1.803 53.823 52.037 -0.028 0.000 0.627 46 A CB -0.419 18.445 19.000 -0.227 0.000 0.818 46 A HN 0.523 nan 8.150 nan 0.000 0.445 47 Q N -2.510 117.292 119.800 0.004 0.000 2.402 47 Q HA 0.272 4.607 4.340 -0.008 0.000 0.206 47 Q C 1.102 177.133 176.000 0.053 0.000 0.919 47 Q CA 0.415 56.235 55.803 0.028 0.000 0.923 47 Q CB 0.326 29.074 28.738 0.016 0.000 1.048 47 Q HN 0.919 nan 8.270 nan 0.000 0.515 48 G N 0.223 109.072 108.800 0.082 0.000 2.141 48 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.242 48 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.242 48 G C 0.763 175.708 174.900 0.075 0.000 0.982 48 G CA 0.615 45.796 45.100 0.135 0.000 0.662 48 G HN 0.319 nan 8.290 nan 0.000 0.527 49 T N 0.063 114.641 114.554 0.041 0.000 3.009 49 T HA 0.160 4.505 4.350 -0.008 0.000 0.258 49 T C 1.342 176.031 174.700 -0.018 0.000 1.063 49 T CA 0.903 63.005 62.100 0.002 0.000 1.139 49 T CB 0.085 68.949 68.868 -0.007 0.000 0.890 49 T HN 0.263 nan 8.240 nan 0.000 0.471 50 K N 2.477 122.880 120.400 0.004 0.000 2.237 50 K HA 0.111 4.426 4.320 -0.008 0.000 0.270 50 K C -0.802 175.784 176.600 -0.024 0.000 1.015 50 K CA -0.151 56.123 56.287 -0.020 0.000 0.949 50 K CB 0.957 33.452 32.500 -0.009 0.000 0.976 50 K HN 0.004 nan 8.250 nan 0.000 0.472 51 D N 3.513 123.861 120.400 -0.088 0.000 2.453 51 D HA 0.069 4.704 4.640 -0.008 0.000 0.223 51 D C -0.823 175.454 176.300 -0.038 0.000 1.183 51 D CA -0.056 53.861 54.000 -0.139 0.000 0.933 51 D CB -0.348 40.376 40.800 -0.126 0.000 1.038 51 D HN 0.224 nan 8.370 nan 0.000 0.513 52 Y N -0.107 120.214 120.300 0.034 0.000 2.419 52 Y HA 0.460 5.005 4.550 -0.007 0.000 0.328 52 Y C 1.128 177.084 175.900 0.094 0.000 1.162 52 Y CA -1.065 57.096 58.100 0.102 0.000 1.174 52 Y CB 1.208 39.639 38.460 -0.048 0.000 1.228 52 Y HN 0.089 nan 8.280 nan 0.000 0.473 53 S N -1.121 114.744 115.700 0.275 0.000 2.540 53 S HA 0.145 4.610 4.470 -0.008 0.000 0.222 53 S C 0.520 175.236 174.600 0.193 0.000 1.008 53 S CA 0.275 58.572 58.200 0.162 0.000 0.939 53 S CB -0.784 62.492 63.200 0.125 0.000 0.865 53 S HN 0.904 nan 8.310 nan 0.000 0.499 54 T N 0.115 114.840 114.554 0.284 0.000 2.891 54 T HA 0.475 4.820 4.350 -0.008 0.000 0.294 54 T C -0.174 174.714 174.700 0.312 0.000 1.065 54 T CA -0.808 61.431 62.100 0.232 0.000 0.936 54 T CB 0.284 69.262 68.868 0.183 0.000 1.415 54 T HN 0.172 nan 8.240 nan 0.000 0.572 55 Q N 1.590 121.500 119.800 0.184 0.000 2.227 55 Q HA 0.341 4.676 4.340 -0.008 0.000 0.245 55 Q C -0.071 175.914 176.000 -0.026 0.000 0.926 55 Q CA -0.742 55.143 55.803 0.136 0.000 0.895 55 Q CB 0.896 29.659 28.738 0.041 0.000 1.230 55 Q HN 0.813 nan 8.270 nan 0.000 0.450 56 N N -0.510 118.120 118.700 -0.117 0.000 2.327 56 N HA 0.169 4.904 4.740 -0.008 0.000 0.257 56 N C 0.450 175.665 175.510 -0.493 0.000 1.281 56 N CA 0.043 52.733 53.050 -0.601 0.000 0.942 56 N CB 0.192 38.471 38.487 -0.346 0.000 1.199 56 N HN 0.579 nan 8.380 nan 0.000 0.532 57 A N -0.964 121.510 122.820 -0.578 0.000 2.209 57 A HA -0.016 4.299 4.320 -0.008 0.000 0.212 57 A C 1.232 178.711 177.584 -0.175 0.000 1.158 57 A CA 0.768 52.608 52.037 -0.329 0.000 0.742 57 A CB -0.847 17.990 19.000 -0.272 0.000 0.790 57 A HN 0.636 nan 8.150 nan 0.000 0.472 58 S N -1.463 114.149 115.700 -0.146 0.000 2.556 58 S HA 0.388 4.853 4.470 -0.008 0.000 0.216 58 S C 1.377 175.947 174.600 -0.051 0.000 0.970 58 S CA 0.548 58.704 58.200 -0.073 0.000 0.912 58 S CB 0.219 63.393 63.200 -0.043 0.000 0.790 58 S HN 1.533 nan 8.310 nan 0.000 0.504 59 G N 1.017 109.778 108.800 -0.064 0.000 2.176 59 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.253 59 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.253 59 G C 0.258 175.157 174.900 -0.000 0.000 0.979 59 G CA -0.216 44.865 45.100 -0.032 0.000 0.641 59 G HN 0.865 nan 8.290 nan 0.000 0.530 60 G N -0.600 108.208 108.800 0.014 0.000 2.552 60 G HA2 0.767 4.722 3.960 -0.008 0.000 0.324 60 G HA3 0.767 4.722 3.960 -0.008 0.000 0.324 60 G C -0.905 174.059 174.900 0.106 0.000 1.217 60 G CA -0.453 44.675 45.100 0.047 0.000 0.989 60 G HN 0.060 nan 8.290 nan 0.000 0.490 61 P HA 0.075 nan 4.420 nan 0.000 0.235 61 P C 0.482 177.824 177.300 0.070 0.000 1.177 61 P CA 0.644 63.800 63.100 0.092 0.000 0.785 61 P CB 0.561 32.278 31.700 0.028 0.000 0.885 62 S N -2.509 113.257 115.700 0.109 0.000 2.672 62 S HA 0.685 5.150 4.470 -0.008 0.000 0.271 62 S C -0.139 174.561 174.600 0.166 0.000 1.171 62 S CA 0.009 58.258 58.200 0.081 0.000 0.817 62 S CB 1.363 64.545 63.200 -0.031 0.000 1.150 62 S HN 0.430 nan 8.310 nan 0.000 0.478 63 G N 0.377 109.268 108.800 0.151 0.000 2.685 63 G HA2 0.070 4.026 3.960 -0.008 0.000 0.387 63 G HA3 0.070 4.026 3.960 -0.008 0.000 0.387 63 G C -3.327 171.692 174.900 0.198 0.000 1.324 63 G CA -0.554 44.628 45.100 0.136 0.000 0.878 63 G HN 0.831 nan 8.290 nan 0.000 0.527 64 P HA 0.181 nan 4.420 nan 0.000 0.256 64 P C 0.550 177.889 177.300 0.066 0.000 1.173 64 P CA 0.222 63.383 63.100 0.102 0.000 0.768 64 P CB 0.074 31.818 31.700 0.074 0.000 0.758 65 F N 3.848 123.685 119.950 -0.187 0.000 2.206 65 F HA -0.125 4.397 4.527 -0.008 0.000 0.298 65 F C 1.322 176.901 175.800 -0.367 0.000 1.090 65 F CA 1.491 59.212 58.000 -0.465 0.000 1.323 65 F CB -0.115 38.391 39.000 -0.822 0.000 1.028 65 F HN 0.263 nan 8.300 nan 0.000 0.492 66 Y N 0.179 120.466 120.300 -0.021 0.000 2.511 66 Y HA 0.103 4.648 4.550 -0.008 0.000 0.279 66 Y C 0.253 176.110 175.900 -0.071 0.000 1.157 66 Y CA -0.476 57.591 58.100 -0.055 0.000 1.300 66 Y CB -0.866 37.635 38.460 0.067 0.000 1.052 66 Y HN -0.151 nan 8.280 nan 0.000 0.529 67 D N 0.056 120.496 120.400 0.068 0.000 2.417 67 D HA 0.323 4.958 4.640 -0.008 0.000 0.250 67 D C 1.376 177.677 176.300 0.001 0.000 1.166 67 D CA 1.341 55.371 54.000 0.050 0.000 0.881 67 D CB 0.666 41.489 40.800 0.039 0.000 1.164 67 D HN 0.403 nan 8.370 nan 0.000 0.467 68 G N 1.294 110.106 108.800 0.020 0.000 2.176 68 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.253 68 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.253 68 G C 0.484 175.375 174.900 -0.014 0.000 0.979 68 G CA 0.104 45.203 45.100 -0.001 0.000 0.641 68 G HN 0.839 nan 8.290 nan 0.000 0.530 69 A N -0.230 122.587 122.820 -0.005 0.000 2.340 69 A HA 0.806 5.121 4.320 -0.008 0.000 0.268 69 A C 0.814 178.376 177.584 -0.037 0.000 1.100 69 A CA 0.325 52.346 52.037 -0.026 0.000 0.803 69 A CB 0.958 19.976 19.000 0.030 0.000 1.043 69 A HN 1.881 nan 8.150 nan 0.000 0.488 70 V N -0.861 119.028 119.914 -0.043 0.000 2.966 70 V HA 0.745 4.861 4.120 -0.008 0.000 0.317 70 V C -0.501 175.515 176.094 -0.129 0.000 1.070 70 V CA -0.933 61.362 62.300 -0.008 0.000 1.008 70 V CB 1.175 33.035 31.823 0.061 0.000 1.070 70 V HN 0.589 nan 8.190 nan 0.000 0.457 71 F N 2.975 122.908 119.950 -0.027 0.000 2.405 71 F HA 0.402 4.924 4.527 -0.008 0.000 0.358 71 F C 1.328 177.061 175.800 -0.112 0.000 1.151 71 F CA -0.039 57.887 58.000 -0.124 0.000 1.161 71 F CB 0.207 39.148 39.000 -0.099 0.000 1.245 71 F HN 0.883 nan 8.300 nan 0.000 0.545 72 H N 0.138 119.240 119.070 0.054 0.000 2.551 72 H HA 0.273 4.824 4.556 -0.008 0.000 0.266 72 H C 0.516 175.864 175.328 0.033 0.000 0.964 72 H CA 0.105 56.170 56.048 0.030 0.000 1.180 72 H CB 0.302 30.058 29.762 -0.010 0.000 1.408 72 H HN 0.255 nan 8.280 nan 0.000 0.563 73 R N 1.283 121.623 120.500 -0.267 0.000 2.473 73 R HA 0.461 4.796 4.340 -0.008 0.000 0.303 73 R C -1.953 174.290 176.300 -0.094 0.000 1.002 73 R CA -0.687 55.342 56.100 -0.117 0.000 0.884 73 R CB 2.164 32.373 30.300 -0.152 0.000 1.173 73 R HN 0.137 nan 8.270 nan 0.000 0.464 74 V N 6.342 126.238 119.914 -0.031 0.000 2.525 74 V HA 0.543 4.658 4.120 -0.008 0.000 0.299 74 V C -0.284 175.811 176.094 0.002 0.000 1.034 74 V CA -0.630 61.651 62.300 -0.031 0.000 0.863 74 V CB 2.287 34.094 31.823 -0.025 0.000 0.999 74 V HN 0.610 nan 8.190 nan 0.000 0.423 75 I N 3.849 124.429 120.570 0.017 0.000 2.468 75 I HA 0.367 4.533 4.170 -0.008 0.000 0.285 75 I C 0.060 176.233 176.117 0.095 0.000 1.039 75 I CA -0.419 60.933 61.300 0.086 0.000 1.074 75 I CB 1.970 40.095 38.000 0.208 0.000 1.228 75 I HN 0.624 nan 8.210 nan 0.000 0.436 76 Q N 4.189 124.028 119.800 0.065 0.000 2.315 76 Q HA 0.165 4.500 4.340 -0.008 0.000 0.289 76 Q C 1.230 177.276 176.000 0.078 0.000 1.044 76 Q CA 1.325 57.160 55.803 0.053 0.000 0.920 76 Q CB 0.636 29.393 28.738 0.032 0.000 1.214 76 Q HN 0.972 nan 8.270 nan 0.000 0.392 77 G N 3.407 112.250 108.800 0.072 0.000 2.168 77 G HA2 -0.324 3.632 3.960 -0.008 0.000 0.257 77 G HA3 -0.324 3.632 3.960 -0.008 0.000 0.257 77 G C -0.043 174.957 174.900 0.166 0.000 0.997 77 G CA 0.743 45.891 45.100 0.081 0.000 0.708 77 G HN 0.741 nan 8.290 nan 0.000 0.520 78 F N -0.359 119.580 119.950 -0.019 0.000 2.043 78 F HA 0.622 5.146 4.527 -0.005 0.000 0.236 78 F C 0.604 176.397 175.800 -0.013 0.000 1.117 78 F CA 0.445 58.431 58.000 -0.023 0.000 1.263 78 F CB 0.531 39.508 39.000 -0.039 0.000 1.642 78 F HN 0.366 nan 8.300 nan 0.000 0.518 79 M N 1.413 120.853 119.600 -0.266 0.000 2.895 79 M HA 0.381 4.856 4.480 -0.008 0.000 0.271 79 M C -1.865 174.327 176.300 -0.179 0.000 1.174 79 M CA -0.937 54.191 55.300 -0.286 0.000 0.816 79 M CB 1.721 34.002 32.600 -0.532 0.000 1.647 79 M HN 0.217 nan 8.290 nan 0.000 0.506 80 I N -0.539 119.988 120.570 -0.072 0.000 2.433 80 I HA 0.806 4.971 4.170 -0.008 0.000 0.292 80 I C -1.284 174.920 176.117 0.144 0.000 1.001 80 I CA -0.519 60.758 61.300 -0.038 0.000 1.119 80 I CB 1.905 39.767 38.000 -0.229 0.000 1.289 80 I HN 0.965 nan 8.210 nan 0.000 0.438 81 Q N 4.853 124.697 119.800 0.073 0.000 2.340 81 Q HA 0.788 5.124 4.340 -0.008 0.000 0.268 81 Q C -1.005 174.786 176.000 -0.347 0.000 1.031 81 Q CA -0.580 55.178 55.803 -0.075 0.000 0.804 81 Q CB 2.331 30.930 28.738 -0.232 0.000 1.286 81 Q HN 1.078 nan 8.270 nan 0.000 0.448 82 G N 0.279 108.683 108.800 -0.659 0.000 2.846 82 G HA2 0.580 4.535 3.960 -0.008 0.000 0.299 82 G HA3 0.580 4.535 3.960 -0.008 0.000 0.299 82 G C 0.164 174.579 174.900 -0.808 0.000 1.242 82 G CA -0.264 44.340 45.100 -0.828 0.000 0.800 82 G HN 1.297 nan 8.290 nan 0.000 0.538 83 G N -0.698 107.778 108.800 -0.541 0.000 2.141 83 G HA2 -0.184 3.772 3.960 -0.008 0.000 0.242 83 G HA3 -0.184 3.772 3.960 -0.008 0.000 0.242 83 G C -0.014 175.042 174.900 0.260 0.000 0.982 83 G CA 0.690 45.796 45.100 0.010 0.000 0.662 83 G HN 0.864 nan 8.290 nan 0.000 0.527 84 D N 0.769 121.230 120.400 0.101 0.000 2.295 84 D HA 0.413 5.048 4.640 -0.008 0.000 0.248 84 D C -0.023 176.259 176.300 -0.030 0.000 1.154 84 D CA -1.917 52.123 54.000 0.066 0.000 0.857 84 D CB 1.506 42.295 40.800 -0.018 0.000 1.117 84 D HN 0.140 nan 8.370 nan 0.000 0.468 85 P HA -0.142 nan 4.420 nan 0.000 0.219 85 P C 1.041 178.242 177.300 -0.165 0.000 1.146 85 P CA 1.246 64.170 63.100 -0.294 0.000 0.808 85 P CB -0.018 31.410 31.700 -0.454 0.000 0.779 86 T N -5.194 109.297 114.554 -0.104 0.000 3.081 86 T HA 0.261 4.606 4.350 -0.008 0.000 0.255 86 T C 1.572 176.222 174.700 -0.083 0.000 1.113 86 T CA 0.645 62.695 62.100 -0.084 0.000 1.082 86 T CB -1.172 67.655 68.868 -0.069 0.000 0.939 86 T HN 0.232 nan 8.240 nan 0.000 0.506 87 G N 1.443 110.190 108.800 -0.089 0.000 2.225 87 G HA2 -0.318 3.638 3.960 -0.008 0.000 0.267 87 G HA3 -0.318 3.638 3.960 -0.008 0.000 0.267 87 G C 0.808 175.610 174.900 -0.164 0.000 1.024 87 G CA 1.130 46.185 45.100 -0.075 0.000 0.784 87 G HN 1.024 nan 8.290 nan 0.000 0.507 88 T N -4.397 110.010 114.554 -0.244 0.000 2.990 88 T HA 0.470 4.816 4.350 -0.008 0.000 0.250 88 T C 2.294 176.751 174.700 -0.404 0.000 1.041 88 T CA 1.616 63.566 62.100 -0.250 0.000 1.010 88 T CB 0.626 69.413 68.868 -0.135 0.000 1.003 88 T HN 2.081 nan 8.240 nan 0.000 0.499 89 G N 2.306 110.755 108.800 -0.586 0.000 2.194 89 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.236 89 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.236 89 G C 1.002 175.808 174.900 -0.157 0.000 0.987 89 G CA 0.154 44.968 45.100 -0.476 0.000 0.635 89 G HN 0.610 nan 8.290 nan 0.000 0.520 90 R N 0.616 121.042 120.500 -0.123 0.000 2.362 90 R HA 0.437 4.772 4.340 -0.008 0.000 0.227 90 R C 1.417 177.697 176.300 -0.033 0.000 0.905 90 R CA 0.397 56.465 56.100 -0.054 0.000 1.067 90 R CB 0.640 30.914 30.300 -0.043 0.000 1.078 90 R HN 0.421 nan 8.270 nan 0.000 0.516 91 G N -0.031 108.745 108.800 -0.041 0.000 2.552 91 G HA2 0.653 4.609 3.960 -0.008 0.000 0.318 91 G HA3 0.653 4.609 3.960 -0.008 0.000 0.318 91 G C -0.506 174.408 174.900 0.023 0.000 1.240 91 G CA -0.207 44.886 45.100 -0.010 0.000 1.002 91 G HN 0.210 nan 8.290 nan 0.000 0.493 92 G N -1.583 107.242 108.800 0.041 0.000 2.488 92 G HA2 0.582 4.537 3.960 -0.008 0.000 0.301 92 G HA3 0.582 4.537 3.960 -0.008 0.000 0.301 92 G C -2.689 172.220 174.900 0.015 0.000 1.339 92 G CA -0.260 44.854 45.100 0.023 0.000 0.803 92 G HN 0.395 nan 8.290 nan 0.000 0.482 93 P HA 0.204 nan 4.420 nan 0.000 0.257 93 P C 1.069 178.226 177.300 -0.237 0.000 1.281 93 P CA 1.122 63.984 63.100 -0.397 0.000 0.826 93 P CB 0.704 31.838 31.700 -0.943 0.000 1.237 94 G N -0.360 108.330 108.800 -0.183 0.000 2.141 94 G HA2 -0.213 3.743 3.960 -0.008 0.000 0.231 94 G HA3 -0.213 3.743 3.960 -0.008 0.000 0.231 94 G C -0.266 174.676 174.900 0.070 0.000 0.984 94 G CA 0.122 45.218 45.100 -0.007 0.000 0.660 94 G HN 0.527 nan 8.290 nan 0.000 0.525 95 Y N -2.172 118.170 120.300 0.070 0.000 2.609 95 Y HA 0.818 5.363 4.550 -0.007 0.000 0.336 95 Y C -0.342 175.628 175.900 0.115 0.000 1.129 95 Y CA -1.813 56.336 58.100 0.082 0.000 1.040 95 Y CB 0.908 39.414 38.460 0.076 0.000 1.310 95 Y HN 0.050 nan 8.280 nan 0.000 0.460 96 K N 1.747 122.333 120.400 0.310 0.000 2.156 96 K HA 0.705 5.020 4.320 -0.008 0.000 0.250 96 K C -1.536 175.291 176.600 0.378 0.000 0.955 96 K CA -0.800 55.624 56.287 0.228 0.000 0.855 96 K CB 1.933 34.497 32.500 0.106 0.000 1.101 96 K HN 0.676 nan 8.250 nan 0.000 0.434 97 F N -1.159 118.874 119.950 0.138 0.000 2.685 97 F HA 0.699 5.222 4.527 -0.007 0.000 0.315 97 F C -0.886 174.933 175.800 0.032 0.000 1.126 97 F CA -1.549 56.500 58.000 0.081 0.000 0.950 97 F CB 0.522 39.571 39.000 0.082 0.000 1.360 97 F HN 0.504 nan 8.300 nan 0.000 0.469 98 A N 1.434 124.334 122.820 0.133 0.000 2.483 98 A HA 0.283 4.599 4.320 -0.008 0.000 0.238 98 A C -0.095 177.406 177.584 -0.139 0.000 1.070 98 A CA -0.256 51.774 52.037 -0.011 0.000 0.770 98 A CB -0.285 18.739 19.000 0.040 0.000 1.008 98 A HN 0.761 nan 8.150 nan 0.000 0.497 99 D N 0.751 121.010 120.400 -0.235 0.000 2.361 99 D HA 0.212 4.847 4.640 -0.008 0.000 0.239 99 D C -0.255 175.785 176.300 -0.432 0.000 1.200 99 D CA 0.637 54.380 54.000 -0.428 0.000 0.915 99 D CB 0.593 40.958 40.800 -0.726 0.000 1.170 99 D HN 0.584 nan 8.370 nan 0.000 0.444 100 E N 0.593 120.486 120.200 -0.511 0.000 2.914 100 E HA 0.169 4.515 4.350 -0.008 0.000 0.246 100 E C -0.958 175.522 176.600 -0.200 0.000 1.146 100 E CA -0.450 55.793 56.400 -0.261 0.000 0.803 100 E CB 0.501 30.188 29.700 -0.022 0.000 1.409 100 E HN 0.174 nan 8.360 nan 0.000 0.392 101 F N 1.515 121.541 119.950 0.126 0.000 2.396 101 F HA 0.309 4.831 4.527 -0.007 0.000 0.343 101 F C 0.748 176.646 175.800 0.163 0.000 1.104 101 F CA -0.436 57.644 58.000 0.133 0.000 1.161 101 F CB 0.633 39.691 39.000 0.097 0.000 1.146 101 F HN 0.342 nan 8.300 nan 0.000 0.522 102 H N 4.762 123.979 119.070 0.245 0.000 2.600 102 H HA 0.266 4.817 4.556 -0.008 0.000 0.357 102 H C -1.919 173.480 175.328 0.119 0.000 1.106 102 H CA -2.017 54.126 56.048 0.157 0.000 1.193 102 H CB 2.868 32.734 29.762 0.173 0.000 1.594 102 H HN 0.268 nan 8.280 nan 0.000 0.526 103 P HA -0.109 nan 4.420 nan 0.000 0.219 103 P C 0.589 177.968 177.300 0.131 0.000 1.146 103 P CA 1.064 64.200 63.100 0.060 0.000 0.808 103 P CB 0.410 32.092 31.700 -0.031 0.000 0.779 104 E N -0.777 119.606 120.200 0.306 0.000 2.482 104 E HA 0.071 4.416 4.350 -0.008 0.000 0.196 104 E C 0.427 177.050 176.600 0.038 0.000 1.047 104 E CA 0.100 56.619 56.400 0.198 0.000 0.869 104 E CB -0.096 29.770 29.700 0.277 0.000 0.836 104 E HN 0.321 nan 8.360 nan 0.000 0.520 105 L N 2.107 123.366 121.223 0.060 0.000 2.319 105 L HA 0.339 4.675 4.340 -0.008 0.000 0.281 105 L C -0.260 176.565 176.870 -0.075 0.000 1.005 105 L CA -0.577 54.217 54.840 -0.078 0.000 0.828 105 L CB 1.192 43.199 42.059 -0.086 0.000 1.227 105 L HN -0.002 nan 8.230 nan 0.000 0.415 106 Q N 1.713 121.427 119.800 -0.142 0.000 2.626 106 Q HA 0.460 4.795 4.340 -0.008 0.000 0.300 106 Q C -1.166 174.709 176.000 -0.208 0.000 0.988 106 Q CA -0.904 54.819 55.803 -0.133 0.000 0.761 106 Q CB 1.636 30.372 28.738 -0.003 0.000 1.494 106 Q HN 0.334 nan 8.270 nan 0.000 0.439 107 F N 2.021 121.994 119.950 0.039 0.000 2.752 107 F HA 0.153 4.676 4.527 -0.006 0.000 0.332 107 F C 0.067 175.883 175.800 0.026 0.000 1.188 107 F CA -0.330 57.692 58.000 0.036 0.000 1.296 107 F CB 0.222 39.251 39.000 0.048 0.000 1.526 107 F HN 0.617 nan 8.300 nan 0.000 0.576 108 D N -0.706 119.758 120.400 0.107 0.000 2.363 108 D HA 0.047 4.682 4.640 -0.008 0.000 0.214 108 D C 0.153 176.481 176.300 0.047 0.000 1.093 108 D CA -0.099 53.946 54.000 0.075 0.000 0.837 108 D CB 0.029 40.855 40.800 0.043 0.000 0.948 108 D HN 0.399 nan 8.370 nan 0.000 0.507 109 K N -0.747 119.679 120.400 0.043 0.000 2.512 109 K HA 0.558 4.873 4.320 -0.008 0.000 0.263 109 K C -3.302 173.280 176.600 -0.030 0.000 0.966 109 K CA -1.883 54.407 56.287 0.005 0.000 0.851 109 K CB 2.170 34.675 32.500 0.009 0.000 1.395 109 K HN -0.270 nan 8.250 nan 0.000 0.440 110 P HA 0.077 nan 4.420 nan 0.000 0.276 110 P C -0.866 176.221 177.300 -0.355 0.000 1.261 110 P CA 0.069 62.910 63.100 -0.431 0.000 0.800 110 P CB -0.072 31.087 31.700 -0.902 0.000 1.066 111 Y N -3.238 117.071 120.300 0.016 0.000 3.755 111 Y HA -0.169 4.376 4.550 -0.007 0.000 0.230 111 Y C -0.106 175.747 175.900 -0.078 0.000 1.363 111 Y CA -0.515 57.563 58.100 -0.037 0.000 1.814 111 Y CB -2.389 36.045 38.460 -0.044 0.000 1.574 111 Y HN 0.177 nan 8.280 nan 0.000 0.650 112 L N 1.438 122.677 121.223 0.026 0.000 2.307 112 L HA 0.508 4.844 4.340 -0.008 0.000 0.284 112 L C -0.037 176.703 176.870 -0.216 0.000 1.023 112 L CA -1.064 53.724 54.840 -0.086 0.000 0.810 112 L CB 1.328 43.362 42.059 -0.042 0.000 1.231 112 L HN 0.132 nan 8.230 nan 0.000 0.423 113 L N 3.969 124.931 121.223 -0.435 0.000 2.281 113 L HA 0.698 5.033 4.340 -0.008 0.000 0.285 113 L C -0.054 176.347 176.870 -0.783 0.000 1.074 113 L CA 0.394 54.819 54.840 -0.692 0.000 0.817 113 L CB 0.778 42.199 42.059 -1.062 0.000 1.168 113 L HN 0.724 nan 8.230 nan 0.000 0.434 114 A N 5.451 127.874 122.820 -0.663 0.000 2.569 114 A HA 0.813 5.128 4.320 -0.008 0.000 0.290 114 A C -1.062 176.545 177.584 0.038 0.000 1.136 114 A CA -0.840 51.013 52.037 -0.307 0.000 0.710 114 A CB 1.420 20.200 19.000 -0.367 0.000 1.303 114 A HN 0.540 nan 8.150 nan 0.000 0.413 115 M N 1.477 121.320 119.600 0.406 0.000 2.188 115 M HA 0.499 4.974 4.480 -0.008 0.000 0.357 115 M C 0.600 177.272 176.300 0.620 0.000 1.204 115 M CA -0.463 55.121 55.300 0.473 0.000 1.095 115 M CB 0.570 33.347 32.600 0.295 0.000 1.604 115 M HN 0.896 nan 8.290 nan 0.000 0.464 116 A N 4.531 127.696 122.820 0.576 0.000 2.366 116 A HA 0.606 4.921 4.320 -0.008 0.000 0.249 116 A C 0.131 177.932 177.584 0.363 0.000 1.084 116 A CA -0.237 52.072 52.037 0.453 0.000 0.794 116 A CB 0.154 19.317 19.000 0.272 0.000 1.034 116 A HN 0.977 nan 8.150 nan 0.000 0.491 117 N N -2.287 116.615 118.700 0.337 0.000 3.185 117 N HA 0.493 5.228 4.740 -0.008 0.000 0.238 117 N C -0.889 174.722 175.510 0.168 0.000 1.451 117 N CA -0.035 53.142 53.050 0.212 0.000 0.888 117 N CB 1.058 39.644 38.487 0.165 0.000 1.413 117 N HN 0.744 nan 8.380 nan 0.000 0.511 118 A N -0.001 122.875 122.820 0.094 0.000 3.159 118 A HA 0.767 5.082 4.320 -0.008 0.000 0.301 118 A C 0.901 178.516 177.584 0.051 0.000 1.271 118 A CA 0.219 52.299 52.037 0.071 0.000 0.998 118 A CB -1.546 17.483 19.000 0.049 0.000 1.101 118 A HN 1.808 nan 8.150 nan 0.000 0.610 119 G N 0.208 109.036 108.800 0.048 0.000 2.661 119 G HA2 -0.001 3.954 3.960 -0.008 0.000 0.685 119 G HA3 -0.001 3.954 3.960 -0.008 0.000 0.685 119 G C -3.198 171.713 174.900 0.018 0.000 1.298 119 G CA -0.796 44.319 45.100 0.025 0.000 0.855 119 G HN 0.241 nan 8.290 nan 0.000 0.560 120 P HA 0.326 nan 4.420 nan 0.000 0.263 120 P C 1.104 178.409 177.300 0.007 0.000 1.175 120 P CA 2.125 65.247 63.100 0.036 0.000 0.761 120 P CB 0.341 32.073 31.700 0.054 0.000 0.794 121 G N 2.332 111.118 108.800 -0.024 0.000 2.249 121 G HA2 -0.258 3.698 3.960 -0.008 0.000 0.273 121 G HA3 -0.258 3.698 3.960 -0.008 0.000 0.273 121 G C 0.497 175.364 174.900 -0.054 0.000 1.036 121 G CA 0.650 45.723 45.100 -0.045 0.000 0.824 121 G HN 0.749 nan 8.290 nan 0.000 0.504 122 T N -3.000 111.509 114.554 -0.075 0.000 3.145 122 T HA 0.277 4.623 4.350 -0.008 0.000 0.281 122 T C 0.534 175.171 174.700 -0.104 0.000 1.003 122 T CA -0.084 61.984 62.100 -0.054 0.000 0.901 122 T CB 0.265 69.131 68.868 -0.003 0.000 1.112 122 T HN 0.290 nan 8.240 nan 0.000 0.535 123 N N 1.704 120.241 118.700 -0.272 0.000 2.412 123 N HA 0.270 5.005 4.740 -0.008 0.000 0.254 123 N C 0.839 176.182 175.510 -0.278 0.000 1.232 123 N CA 0.940 53.741 53.050 -0.415 0.000 0.880 123 N CB 1.332 39.178 38.487 -1.069 0.000 1.076 123 N HN 0.569 nan 8.380 nan 0.000 0.458 124 G N 0.342 109.120 108.800 -0.036 0.000 2.477 124 G HA2 0.024 3.979 3.960 -0.008 0.000 0.197 124 G HA3 0.024 3.979 3.960 -0.008 0.000 0.197 124 G C 0.729 175.728 174.900 0.165 0.000 1.860 124 G CA 0.299 45.416 45.100 0.027 0.000 0.714 124 G HN 0.558 nan 8.290 nan 0.000 0.782 125 S N -0.908 114.889 115.700 0.162 0.000 2.631 125 S HA 0.275 4.740 4.470 -0.008 0.000 0.246 125 S C 0.649 175.579 174.600 0.550 0.000 1.068 125 S CA -0.112 58.301 58.200 0.355 0.000 0.995 125 S CB 0.163 63.513 63.200 0.250 0.000 0.944 125 S HN 0.342 nan 8.310 nan 0.000 0.529 126 Q N 1.461 121.462 119.800 0.335 0.000 2.332 126 Q HA 0.491 4.827 4.340 -0.008 0.000 0.263 126 Q C -0.802 175.387 176.000 0.315 0.000 0.979 126 Q CA -0.042 55.891 55.803 0.216 0.000 0.885 126 Q CB 0.501 29.339 28.738 0.166 0.000 1.218 126 Q HN 0.660 nan 8.270 nan 0.000 0.405 127 F N 0.304 120.412 119.950 0.265 0.000 2.664 127 F HA 0.826 5.348 4.527 -0.007 0.000 0.329 127 F C -0.958 174.999 175.800 0.263 0.000 1.090 127 F CA -1.705 56.450 58.000 0.258 0.000 0.978 127 F CB 1.064 40.188 39.000 0.207 0.000 1.378 127 F HN 0.434 nan 8.300 nan 0.000 0.495 128 F N -0.740 119.384 119.950 0.289 0.000 2.645 128 F HA 0.842 5.365 4.527 -0.006 0.000 0.310 128 F C -1.987 173.899 175.800 0.144 0.000 1.102 128 F CA -1.695 56.382 58.000 0.128 0.000 0.952 128 F CB 1.649 40.592 39.000 -0.095 0.000 1.326 128 F HN 0.464 nan 8.300 nan 0.000 0.456 129 I N 2.268 122.973 120.570 0.225 0.000 2.418 129 I HA 0.348 4.514 4.170 -0.008 0.000 0.287 129 I C -0.166 176.020 176.117 0.116 0.000 1.008 129 I CA -0.845 60.499 61.300 0.075 0.000 1.104 129 I CB 2.402 40.451 38.000 0.081 0.000 1.264 129 I HN 0.867 nan 8.210 nan 0.000 0.438 130 T N 2.119 116.732 114.554 0.098 0.000 2.868 130 T HA 0.290 4.636 4.350 -0.008 0.000 0.292 130 T C 0.378 175.073 174.700 -0.008 0.000 1.028 130 T CA -0.498 61.647 62.100 0.074 0.000 1.059 130 T CB 2.263 71.209 68.868 0.130 0.000 0.991 130 T HN 0.329 nan 8.240 nan 0.000 0.531 131 V N 1.089 120.974 119.914 -0.047 0.000 3.432 131 V HA 0.524 4.639 4.120 -0.008 0.000 0.298 131 V C 0.864 176.843 176.094 -0.191 0.000 1.464 131 V CA 0.673 62.904 62.300 -0.115 0.000 1.046 131 V CB 0.003 31.842 31.823 0.027 0.000 0.887 131 V HN 1.300 nan 8.190 nan 0.000 0.441 132 G N -0.567 108.166 108.800 -0.112 0.000 2.600 132 G HA2 0.374 4.329 3.960 -0.008 0.000 0.293 132 G HA3 0.374 4.329 3.960 -0.008 0.000 0.293 132 G C -1.333 173.572 174.900 0.009 0.000 1.408 132 G CA -0.828 44.234 45.100 -0.064 0.000 0.782 132 G HN 0.018 nan 8.290 nan 0.000 0.482 133 K N 0.688 121.109 120.400 0.036 0.000 2.368 133 K HA 0.388 4.704 4.320 -0.008 0.000 0.282 133 K C -0.147 176.538 176.600 0.142 0.000 1.035 133 K CA 0.419 56.761 56.287 0.092 0.000 0.973 133 K CB 0.703 33.246 32.500 0.072 0.000 0.957 133 K HN 0.576 nan 8.250 nan 0.000 0.474 134 T N -0.190 114.461 114.554 0.161 0.000 3.542 134 T HA 0.194 4.539 4.350 -0.008 0.000 0.276 134 T C -1.911 172.779 174.700 -0.016 0.000 1.412 134 T CA -1.440 60.704 62.100 0.074 0.000 1.664 134 T CB 0.857 69.674 68.868 -0.085 0.000 0.863 134 T HN 0.294 nan 8.240 nan 0.000 0.661 135 P HA -0.144 nan 4.420 nan 0.000 0.223 135 P C 1.475 178.848 177.300 0.121 0.000 1.151 135 P CA 1.054 64.254 63.100 0.167 0.000 0.787 135 P CB -0.191 31.601 31.700 0.153 0.000 0.788 136 H N -0.529 118.556 119.070 0.024 0.000 2.545 136 H HA 0.054 4.606 4.556 -0.006 0.000 0.282 136 H C 1.546 176.889 175.328 0.025 0.000 1.020 136 H CA 0.488 56.540 56.048 0.007 0.000 1.243 136 H CB -1.199 28.545 29.762 -0.030 0.000 1.377 136 H HN 0.211 nan 8.280 nan 0.000 0.581 137 L N 0.365 121.384 121.223 -0.339 0.000 2.585 137 L HA 0.072 4.407 4.340 -0.008 0.000 0.226 137 L C 0.279 177.231 176.870 0.137 0.000 1.113 137 L CA -0.261 54.469 54.840 -0.183 0.000 0.876 137 L CB -0.171 41.504 42.059 -0.640 0.000 1.072 137 L HN 0.010 nan 8.230 nan 0.000 0.468 138 N N 2.607 121.430 118.700 0.205 0.000 2.294 138 N HA -0.070 4.665 4.740 -0.008 0.000 0.263 138 N C 0.341 175.798 175.510 -0.088 0.000 1.281 138 N CA 0.551 53.714 53.050 0.188 0.000 0.846 138 N CB 0.283 38.842 38.487 0.121 0.000 1.061 138 N HN 0.168 nan 8.380 nan 0.000 0.478 139 R N 0.972 121.247 120.500 -0.374 0.000 3.770 139 R HA -0.224 4.111 4.340 -0.008 0.000 0.305 139 R C 0.289 176.035 176.300 -0.924 0.000 1.184 139 R CA 0.752 56.192 56.100 -1.099 0.000 0.823 139 R CB -1.293 28.664 30.300 -0.573 0.000 1.285 139 R HN 0.656 nan 8.270 nan 0.000 0.499 140 R N -0.564 119.673 120.500 -0.439 0.000 2.435 140 R HA 0.189 4.524 4.340 -0.008 0.000 0.221 140 R C 0.173 176.324 176.300 -0.248 0.000 0.885 140 R CA 0.103 56.059 56.100 -0.240 0.000 1.018 140 R CB 0.701 30.894 30.300 -0.178 0.000 1.259 140 R HN 0.229 nan 8.270 nan 0.000 0.597 141 H N 0.460 119.826 119.070 0.494 0.000 2.667 141 H HA 0.215 4.766 4.556 -0.008 0.000 0.353 141 H C -0.656 175.126 175.328 0.757 0.000 1.072 141 H CA -0.532 55.897 56.048 0.635 0.000 1.214 141 H CB 2.212 32.352 29.762 0.631 0.000 1.600 141 H HN -0.179 nan 8.280 nan 0.000 0.527 142 T N 4.508 119.432 114.554 0.617 0.000 2.817 142 T HA 0.171 4.517 4.350 -0.008 0.000 0.295 142 T C 1.198 176.142 174.700 0.407 0.000 0.958 142 T CA -0.095 62.251 62.100 0.411 0.000 1.157 142 T CB -0.231 68.737 68.868 0.165 0.000 0.898 142 T HN 0.282 nan 8.240 nan 0.000 0.536 143 I N 4.631 125.362 120.570 0.270 0.000 2.395 143 I HA 0.258 4.424 4.170 -0.008 0.000 0.289 143 I C 0.540 176.812 176.117 0.259 0.000 1.023 143 I CA -0.240 61.114 61.300 0.088 0.000 1.350 143 I CB 0.603 38.505 38.000 -0.164 0.000 1.409 143 I HN 0.751 nan 8.210 nan 0.000 0.507 144 F N 3.298 123.212 119.950 -0.059 0.000 2.901 144 F HA 0.730 5.252 4.527 -0.008 0.000 0.329 144 F C 0.073 175.622 175.800 -0.419 0.000 1.185 144 F CA -0.584 57.369 58.000 -0.078 0.000 1.114 144 F CB -0.031 38.927 39.000 -0.071 0.000 1.199 144 F HN 0.376 nan 8.300 nan 0.000 0.513 145 G N 0.285 108.532 108.800 -0.921 0.000 2.356 145 G HA2 0.462 4.418 3.960 -0.008 0.000 0.294 145 G HA3 0.462 4.418 3.960 -0.008 0.000 0.294 145 G C -2.324 171.991 174.900 -0.975 0.000 1.423 145 G CA -0.653 43.620 45.100 -1.377 0.000 0.806 145 G HN 0.402 nan 8.290 nan 0.000 0.527 146 E N -0.956 118.764 120.200 -0.800 0.000 2.352 146 E HA 0.476 4.821 4.350 -0.008 0.000 0.280 146 E C -1.111 175.339 176.600 -0.250 0.000 0.930 146 E CA -0.912 55.289 56.400 -0.332 0.000 0.765 146 E CB 2.675 32.348 29.700 -0.044 0.000 1.219 146 E HN 1.138 nan 8.360 nan 0.000 0.434 147 V N 6.138 125.969 119.914 -0.139 0.000 2.508 147 V HA 0.230 4.346 4.120 -0.008 0.000 0.281 147 V C 0.935 176.969 176.094 -0.100 0.000 1.041 147 V CA 0.014 62.231 62.300 -0.139 0.000 1.016 147 V CB 0.293 32.025 31.823 -0.152 0.000 0.984 147 V HN 0.831 nan 8.190 nan 0.000 0.478 148 I N 4.061 124.568 120.570 -0.105 0.000 2.130 148 I HA 0.006 4.171 4.170 -0.008 0.000 0.232 148 I C 1.144 177.222 176.117 -0.066 0.000 1.064 148 I CA 0.996 62.256 61.300 -0.068 0.000 1.338 148 I CB -0.380 37.582 38.000 -0.064 0.000 1.084 148 I HN 0.828 nan 8.210 nan 0.000 0.404 149 D N 1.526 121.878 120.400 -0.081 0.000 2.354 149 D HA 0.142 4.777 4.640 -0.008 0.000 0.247 149 D C 0.742 176.978 176.300 -0.108 0.000 1.138 149 D CA -0.052 53.903 54.000 -0.075 0.000 0.958 149 D CB 1.735 42.497 40.800 -0.063 0.000 1.144 149 D HN 0.227 nan 8.370 nan 0.000 0.458 150 A N 0.422 123.189 122.820 -0.089 0.000 2.014 150 A HA -0.145 4.171 4.320 -0.008 0.000 0.218 150 A C 1.998 179.507 177.584 -0.125 0.000 1.163 150 A CA 1.108 53.081 52.037 -0.107 0.000 0.652 150 A CB -0.667 18.296 19.000 -0.061 0.000 0.808 150 A HN 0.768 nan 8.150 nan 0.000 0.449 151 E N -0.085 120.056 120.200 -0.098 0.000 2.072 151 E HA -0.101 4.244 4.350 -0.008 0.000 0.190 151 E C 2.061 178.590 176.600 -0.118 0.000 0.982 151 E CA 1.073 57.419 56.400 -0.090 0.000 0.803 151 E CB 0.006 29.671 29.700 -0.060 0.000 0.755 151 E HN 0.562 nan 8.360 nan 0.000 0.453 152 S N 0.898 116.518 115.700 -0.134 0.000 2.382 152 S HA -0.196 4.270 4.470 -0.008 0.000 0.228 152 S C 1.839 176.292 174.600 -0.245 0.000 1.027 152 S CA 1.118 59.223 58.200 -0.158 0.000 0.991 152 S CB -0.187 62.925 63.200 -0.147 0.000 0.823 152 S HN 0.330 nan 8.310 nan 0.000 0.469 153 Q N 0.389 119.973 119.800 -0.360 0.000 2.170 153 Q HA -0.029 4.307 4.340 -0.008 0.000 0.203 153 Q C 2.305 178.039 176.000 -0.444 0.000 0.976 153 Q CA 0.780 56.170 55.803 -0.687 0.000 0.858 153 Q CB -0.123 28.054 28.738 -0.935 0.000 0.907 153 Q HN 0.371 nan 8.270 nan 0.000 0.433 154 R N 0.065 120.418 120.500 -0.245 0.000 2.090 154 R HA -0.053 4.283 4.340 -0.008 0.000 0.228 154 R C 2.304 178.541 176.300 -0.106 0.000 1.110 154 R CA 0.895 56.914 56.100 -0.134 0.000 0.973 154 R CB -0.496 29.749 30.300 -0.091 0.000 0.869 154 R HN 0.154 nan 8.270 nan 0.000 0.440 155 V N 0.858 120.701 119.914 -0.117 0.000 2.295 155 V HA -0.207 3.909 4.120 -0.008 0.000 0.246 155 V C 2.560 178.582 176.094 -0.121 0.000 1.049 155 V CA 1.582 63.822 62.300 -0.100 0.000 1.024 155 V CB -0.460 31.308 31.823 -0.092 0.000 0.648 155 V HN 0.041 nan 8.190 nan 0.000 0.447 156 V N -0.432 119.393 119.914 -0.147 0.000 2.332 156 V HA -0.230 3.885 4.120 -0.008 0.000 0.248 156 V C 2.619 178.676 176.094 -0.062 0.000 1.055 156 V CA 1.886 64.106 62.300 -0.133 0.000 1.038 156 V CB -0.603 31.162 31.823 -0.097 0.000 0.651 156 V HN 0.550 nan 8.190 nan 0.000 0.450 157 E N 0.206 120.392 120.200 -0.024 0.000 2.058 157 E HA -0.219 4.126 4.350 -0.008 0.000 0.194 157 E C 2.386 178.979 176.600 -0.010 0.000 0.997 157 E CA 1.642 58.062 56.400 0.034 0.000 0.801 157 E CB -0.417 29.312 29.700 0.048 0.000 0.746 157 E HN 0.567 nan 8.360 nan 0.000 0.450 158 A N 1.154 123.952 122.820 -0.037 0.000 1.902 158 A HA -0.157 4.158 4.320 -0.008 0.000 0.217 158 A C 2.330 179.883 177.584 -0.052 0.000 1.181 158 A CA 1.181 53.196 52.037 -0.037 0.000 0.623 158 A CB -0.697 18.280 19.000 -0.039 0.000 0.818 158 A HN 0.191 nan 8.150 nan 0.000 0.443 159 I N 0.858 121.374 120.570 -0.090 0.000 2.208 159 I HA -0.297 3.869 4.170 -0.008 0.000 0.245 159 I C 2.861 178.916 176.117 -0.104 0.000 1.097 159 I CA 1.737 62.959 61.300 -0.130 0.000 1.363 159 I CB -0.273 37.569 38.000 -0.263 0.000 1.051 159 I HN 0.526 nan 8.210 nan 0.000 0.413 160 S N 0.454 116.104 115.700 -0.082 0.000 2.423 160 S HA -0.154 4.312 4.470 -0.008 0.000 0.231 160 S C 1.792 176.380 174.600 -0.019 0.000 1.014 160 S CA 0.828 59.000 58.200 -0.047 0.000 0.965 160 S CB -0.335 62.857 63.200 -0.014 0.000 0.785 160 S HN 0.435 nan 8.310 nan 0.000 0.495 161 K N 1.112 121.502 120.400 -0.016 0.000 2.404 161 K HA 0.154 4.470 4.320 -0.008 0.000 0.194 161 K C 0.770 177.366 176.600 -0.007 0.000 1.023 161 K CA 0.093 56.377 56.287 -0.004 0.000 1.094 161 K CB 0.106 32.605 32.500 -0.001 0.000 0.841 161 K HN 0.372 nan 8.250 nan 0.000 0.523 162 T N 0.608 115.154 114.554 -0.014 0.000 2.856 162 T HA 0.260 4.605 4.350 -0.008 0.000 0.306 162 T C -0.057 174.642 174.700 -0.000 0.000 1.062 162 T CA -0.635 61.459 62.100 -0.009 0.000 1.083 162 T CB 0.625 69.485 68.868 -0.013 0.000 0.984 162 T HN 0.238 nan 8.240 nan 0.000 0.542 163 A N 2.980 125.802 122.820 0.004 0.000 2.462 163 A HA 0.554 4.870 4.320 -0.008 0.000 0.243 163 A C 0.721 178.312 177.584 0.011 0.000 1.076 163 A CA -0.011 52.030 52.037 0.007 0.000 0.773 163 A CB -0.172 18.833 19.000 0.007 0.000 1.010 163 A HN 1.054 nan 8.150 nan 0.000 0.493 164 T N -0.311 114.250 114.554 0.013 0.000 2.906 164 T HA 0.599 4.945 4.350 -0.008 0.000 0.295 164 T C -0.398 174.312 174.700 0.018 0.000 1.075 164 T CA -0.354 61.757 62.100 0.018 0.000 1.005 164 T CB 1.424 70.305 68.868 0.021 0.000 1.136 164 T HN 0.743 nan 8.240 nan 0.000 0.498 165 D N 0.466 120.879 120.400 0.021 0.000 2.398 165 D HA 0.311 4.946 4.640 -0.008 0.000 0.264 165 D C 1.701 178.012 176.300 0.018 0.000 1.263 165 D CA 0.022 54.033 54.000 0.018 0.000 1.037 165 D CB -0.356 40.455 40.800 0.019 0.000 1.101 165 D HN 0.759 nan 8.370 nan 0.000 0.551 166 G N -1.470 107.339 108.800 0.016 0.000 2.598 166 G HA2 -0.201 3.755 3.960 -0.008 0.000 0.215 166 G HA3 -0.201 3.755 3.960 -0.008 0.000 0.215 166 G C 0.980 175.891 174.900 0.018 0.000 1.131 166 G CA 0.082 45.190 45.100 0.014 0.000 0.785 166 G HN 0.595 nan 8.290 nan 0.000 0.539 167 N N 0.412 119.126 118.700 0.024 0.000 2.235 167 N HA 0.125 4.860 4.740 -0.008 0.000 0.209 167 N C -0.033 175.503 175.510 0.043 0.000 1.122 167 N CA -0.018 53.051 53.050 0.031 0.000 0.845 167 N CB 0.470 38.976 38.487 0.031 0.000 1.004 167 N HN 0.016 nan 8.380 nan 0.000 0.499 168 D N -0.173 120.250 120.400 0.038 0.000 3.079 168 D HA -0.223 4.412 4.640 -0.008 0.000 0.214 168 D C 0.115 176.443 176.300 0.047 0.000 1.145 168 D CA 0.757 54.781 54.000 0.041 0.000 0.958 168 D CB -0.939 39.888 40.800 0.045 0.000 1.117 168 D HN 0.478 nan 8.370 nan 0.000 0.416 169 R N 1.226 121.759 120.500 0.055 0.000 2.298 169 R HA 0.374 4.709 4.340 -0.008 0.000 0.310 169 R C -2.639 173.691 176.300 0.049 0.000 1.068 169 R CA -1.141 54.999 56.100 0.067 0.000 0.957 169 R CB 0.902 31.246 30.300 0.073 0.000 1.003 169 R HN -0.246 nan 8.270 nan 0.000 0.454 170 P HA -0.006 nan 4.420 nan 0.000 0.266 170 P C 0.091 177.412 177.300 0.035 0.000 1.195 170 P CA 0.079 63.201 63.100 0.037 0.000 0.768 170 P CB 0.974 32.699 31.700 0.043 0.000 0.838 171 T N -1.369 113.200 114.554 0.026 0.000 2.942 171 T HA -0.043 4.302 4.350 -0.008 0.000 0.265 171 T C 0.586 175.300 174.700 0.023 0.000 1.062 171 T CA 0.917 63.031 62.100 0.023 0.000 1.139 171 T CB -0.335 68.543 68.868 0.017 0.000 0.883 171 T HN 0.287 nan 8.240 nan 0.000 0.468 172 D N 3.062 123.476 120.400 0.024 0.000 2.396 172 D HA 0.346 4.981 4.640 -0.008 0.000 0.225 172 D C -2.686 173.636 176.300 0.036 0.000 1.121 172 D CA -2.434 51.582 54.000 0.025 0.000 0.853 172 D CB 1.232 42.043 40.800 0.020 0.000 1.043 172 D HN 0.096 nan 8.370 nan 0.000 0.500 173 P HA -0.024 nan 4.420 nan 0.000 0.261 173 P C -0.530 176.814 177.300 0.073 0.000 1.183 173 P CA -0.139 62.996 63.100 0.059 0.000 0.761 173 P CB 0.619 32.348 31.700 0.050 0.000 0.785 174 V N 5.434 125.413 119.914 0.108 0.000 2.348 174 V HA 0.164 4.279 4.120 -0.008 0.000 0.270 174 V C 0.331 176.554 176.094 0.214 0.000 1.037 174 V CA -0.344 62.047 62.300 0.151 0.000 0.872 174 V CB 1.266 33.183 31.823 0.157 0.000 1.002 174 V HN 0.230 nan 8.190 nan 0.000 0.464 175 V N 6.652 126.666 119.914 0.166 0.000 2.384 175 V HA 0.440 4.556 4.120 -0.008 0.000 0.287 175 V C 0.090 176.279 176.094 0.158 0.000 1.020 175 V CA -0.551 61.827 62.300 0.131 0.000 0.850 175 V CB 1.896 33.769 31.823 0.082 0.000 0.987 175 V HN 0.690 nan 8.190 nan 0.000 0.436 176 I N 4.359 125.011 120.570 0.137 0.000 2.406 176 I HA 0.139 4.304 4.170 -0.008 0.000 0.293 176 I C 1.281 177.470 176.117 0.120 0.000 1.101 176 I CA 0.286 61.675 61.300 0.148 0.000 1.334 176 I CB 0.469 38.532 38.000 0.106 0.000 1.421 176 I HN 0.731 nan 8.210 nan 0.000 0.513 177 E N 3.439 123.718 120.200 0.131 0.000 2.112 177 E HA -0.056 4.289 4.350 -0.008 0.000 0.190 177 E C 0.528 177.194 176.600 0.110 0.000 0.979 177 E CA 0.757 57.218 56.400 0.101 0.000 0.814 177 E CB 0.244 29.997 29.700 0.087 0.000 0.762 177 E HN 0.790 nan 8.360 nan 0.000 0.460 178 S N -0.857 114.943 115.700 0.166 0.000 2.655 178 S HA 0.490 4.955 4.470 -0.008 0.000 0.266 178 S C -1.351 173.385 174.600 0.226 0.000 1.149 178 S CA -1.041 57.265 58.200 0.177 0.000 0.818 178 S CB 0.975 64.263 63.200 0.147 0.000 1.130 178 S HN 0.054 nan 8.310 nan 0.000 0.476 179 I N 1.404 122.084 120.570 0.183 0.000 2.500 179 I HA 0.342 4.507 4.170 -0.008 0.000 0.286 179 I C -0.764 175.415 176.117 0.104 0.000 1.063 179 I CA -0.451 60.909 61.300 0.100 0.000 1.062 179 I CB 2.276 40.291 38.000 0.026 0.000 1.223 179 I HN 0.658 nan 8.210 nan 0.000 0.435 180 T N 6.317 120.926 114.554 0.093 0.000 2.817 180 T HA 0.472 4.817 4.350 -0.008 0.000 0.293 180 T C 0.142 174.866 174.700 0.041 0.000 0.964 180 T CA -0.274 61.889 62.100 0.105 0.000 1.085 180 T CB 0.935 69.919 68.868 0.194 0.000 0.921 180 T HN 0.180 nan 8.240 nan 0.000 0.502 181 I N 3.266 123.863 120.570 0.045 0.000 2.498 181 I HA 0.654 4.820 4.170 -0.008 0.000 0.301 181 I C 0.696 176.835 176.117 0.036 0.000 0.984 181 I CA -0.494 60.830 61.300 0.040 0.000 1.204 181 I CB 1.304 39.328 38.000 0.041 0.000 1.362 181 I HN 0.878 nan 8.210 nan 0.000 0.471 182 S N 0.000 115.718 115.700 0.030 0.000 2.498 182 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 182 S CA 0.000 58.215 58.200 0.026 0.000 1.107 182 S CB 0.000 63.215 63.200 0.024 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517