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 3fhu_1_B DATA FIRST_RESID 32 DATA SEQUENCE AGTELTNYQT LATNTIGMMK GVDGYAFTSG AKMTDTLIQA GAAKGMTVSG DATA SEQUENCE DPASGSATLW NSWGGQIVVA PDTAGGTGFN NGFTITTNKV PQSAcVSIST DATA SEQUENCE GMSRSGGTSG IKINGNNHTD AKVTAEIASS EcTADNGRTG TNTLVFNYNG 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.673 177.584 0.148 0.000 1.274 32 A CA 0.000 52.195 52.037 0.264 0.000 0.836 32 A CB 0.000 19.182 19.000 0.303 0.000 0.831 33 G N -0.555 108.290 108.800 0.075 0.000 2.709 33 G HA2 0.227 4.187 3.960 -0.000 0.000 0.208 33 G HA3 0.227 4.187 3.960 -0.000 0.000 0.208 33 G C 1.175 176.075 174.900 0.000 0.000 1.129 33 G CA 1.608 46.735 45.100 0.044 0.000 0.793 33 G HN 0.306 nan 8.290 nan 0.000 0.524 34 T N 0.995 115.532 114.554 -0.030 0.000 2.942 34 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 34 T C 2.156 176.771 174.700 -0.142 0.000 1.062 34 T CA 0.856 62.908 62.100 -0.079 0.000 1.139 34 T CB 0.051 68.861 68.868 -0.097 0.000 0.883 34 T HN 0.121 nan 8.240 nan 0.000 0.468 35 E N 1.109 121.217 120.200 -0.154 0.000 2.047 35 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 35 E C 2.224 178.615 176.600 -0.349 0.000 0.987 35 E CA 0.678 56.882 56.400 -0.327 0.000 0.799 35 E CB -0.510 29.125 29.700 -0.109 0.000 0.752 35 E HN 0.300 nan 8.360 nan 0.000 0.449 36 L N 1.237 122.452 121.223 -0.014 0.000 2.012 36 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 36 L C 2.241 179.125 176.870 0.024 0.000 1.073 36 L CA 1.985 56.890 54.840 0.108 0.000 0.748 36 L CB -0.892 41.227 42.059 0.100 0.000 0.891 36 L HN 0.055 nan 8.230 nan 0.000 0.431 37 T N -0.502 114.036 114.554 -0.027 0.000 2.788 37 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 37 T C 1.693 176.362 174.700 -0.052 0.000 1.044 37 T CA 1.801 63.884 62.100 -0.029 0.000 1.139 37 T CB -0.549 68.297 68.868 -0.036 0.000 0.867 37 T HN 0.506 nan 8.240 nan 0.000 0.454 38 N N -0.034 118.588 118.700 -0.131 0.000 2.069 38 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 38 N C 1.670 177.134 175.510 -0.077 0.000 1.031 38 N CA 1.222 54.175 53.050 -0.161 0.000 0.852 38 N CB -0.235 38.073 38.487 -0.299 0.000 1.018 38 N HN 0.318 nan 8.380 nan 0.000 0.423 39 Y N 1.734 122.045 120.300 0.018 0.000 2.128 39 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 39 Y C 2.500 178.390 175.900 -0.016 0.000 1.154 39 Y CA 1.076 59.188 58.100 0.019 0.000 1.149 39 Y CB -0.736 37.687 38.460 -0.061 0.000 0.976 39 Y HN 0.153 nan 8.280 nan 0.000 0.505 40 Q N -0.819 119.052 119.800 0.118 0.000 2.079 40 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 40 Q C 2.321 178.337 176.000 0.027 0.000 0.974 40 Q CA 2.175 58.014 55.803 0.060 0.000 0.840 40 Q CB -0.521 28.238 28.738 0.035 0.000 0.898 40 Q HN 0.645 nan 8.270 nan 0.000 0.430 41 T N -0.128 114.433 114.554 0.013 0.000 2.777 41 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 41 T C 1.850 176.538 174.700 -0.020 0.000 1.040 41 T CA 0.896 62.990 62.100 -0.010 0.000 1.141 41 T CB -0.341 68.514 68.868 -0.021 0.000 0.868 41 T HN 0.131 nan 8.240 nan 0.000 0.444 42 L N 1.851 123.075 121.223 0.001 0.000 2.079 42 L HA 0.202 4.542 4.340 -0.000 0.000 0.210 42 L C 2.806 179.643 176.870 -0.055 0.000 1.081 42 L CA 1.625 56.458 54.840 -0.012 0.000 0.752 42 L CB -1.282 40.811 42.059 0.057 0.000 0.896 42 L HN 0.404 nan 8.230 nan 0.000 0.433 43 A N -1.685 121.106 122.820 -0.050 0.000 1.855 43 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 43 A C 2.267 179.751 177.584 -0.165 0.000 1.191 43 A CA 2.244 54.153 52.037 -0.213 0.000 0.613 43 A CB -1.197 17.600 19.000 -0.340 0.000 0.829 43 A HN 0.472 nan 8.150 nan 0.000 0.442 44 T N 0.895 115.397 114.554 -0.087 0.000 2.746 44 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 44 T C 1.792 176.453 174.700 -0.066 0.000 1.039 44 T CA 1.499 63.569 62.100 -0.049 0.000 1.142 44 T CB -0.426 68.430 68.868 -0.020 0.000 0.866 44 T HN 0.501 nan 8.240 nan 0.000 0.444 45 N N 0.892 119.542 118.700 -0.084 0.000 2.166 45 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 45 N C 2.035 177.450 175.510 -0.159 0.000 1.019 45 N CA 1.250 54.241 53.050 -0.097 0.000 0.856 45 N CB -0.724 37.710 38.487 -0.090 0.000 0.993 45 N HN 0.366 nan 8.380 nan 0.000 0.426 46 T N 1.741 116.139 114.554 -0.260 0.000 2.777 46 T HA 0.078 4.428 4.350 -0.000 0.000 0.266 46 T C 2.130 176.581 174.700 -0.415 0.000 1.040 46 T CA 0.440 62.249 62.100 -0.484 0.000 1.141 46 T CB -0.085 68.225 68.868 -0.931 0.000 0.868 46 T HN 0.157 nan 8.240 nan 0.000 0.444 47 I N 1.292 121.743 120.570 -0.198 0.000 2.163 47 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 47 I C 2.891 179.004 176.117 -0.006 0.000 1.085 47 I CA 1.383 62.702 61.300 0.030 0.000 1.347 47 I CB -0.710 37.356 38.000 0.109 0.000 1.044 47 I HN 0.322 nan 8.210 nan 0.000 0.408 48 G N 0.370 109.149 108.800 -0.035 0.000 2.418 48 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 48 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 48 G C 1.741 176.629 174.900 -0.020 0.000 1.158 48 G CA 0.799 45.888 45.100 -0.019 0.000 0.771 48 G HN 0.315 nan 8.290 nan 0.000 0.545 49 M N -0.294 119.273 119.600 -0.055 0.000 2.132 49 M HA 0.073 4.553 4.480 -0.000 0.000 0.263 49 M C 2.586 178.902 176.300 0.026 0.000 1.065 49 M CA 1.363 56.646 55.300 -0.027 0.000 1.122 49 M CB -0.133 32.422 32.600 -0.076 0.000 1.365 49 M HN 0.207 nan 8.290 nan 0.000 0.411 50 M N -0.040 119.560 119.600 -0.000 0.000 2.117 50 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 50 M C 1.971 178.321 176.300 0.084 0.000 1.065 50 M CA 1.722 57.068 55.300 0.077 0.000 1.114 50 M CB -0.433 32.209 32.600 0.070 0.000 1.361 50 M HN 0.236 nan 8.290 nan 0.000 0.408 51 K N -0.099 120.338 120.400 0.062 0.000 2.147 51 K HA -0.104 4.215 4.320 -0.000 0.000 0.205 51 K C 1.922 178.551 176.600 0.048 0.000 1.049 51 K CA 1.306 57.627 56.287 0.057 0.000 0.936 51 K CB -0.423 32.105 32.500 0.046 0.000 0.722 51 K HN 0.443 nan 8.250 nan 0.000 0.446 52 G N 0.892 109.719 108.800 0.044 0.000 2.650 52 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.214 52 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.214 52 G C 0.460 175.392 174.900 0.052 0.000 1.136 52 G CA -0.060 45.065 45.100 0.041 0.000 0.789 52 G HN 0.006 nan 8.290 nan 0.000 0.536 53 V N 1.588 121.543 119.914 0.069 0.000 2.530 53 V HA 0.282 4.402 4.120 -0.000 0.000 0.282 53 V C -0.763 175.370 176.094 0.065 0.000 1.048 53 V CA -0.251 62.095 62.300 0.077 0.000 0.997 53 V CB 1.535 33.406 31.823 0.080 0.000 0.987 53 V HN 0.136 nan 8.190 nan 0.000 0.477 54 D N 3.952 124.392 120.400 0.067 0.000 2.336 54 D HA 0.509 5.149 4.640 -0.000 0.000 0.248 54 D C 0.698 176.979 176.300 -0.031 0.000 1.326 54 D CA 0.627 54.640 54.000 0.021 0.000 0.973 54 D CB 1.411 42.218 40.800 0.013 0.000 1.255 54 D HN 0.802 nan 8.370 nan 0.000 0.558 55 G N 1.391 110.151 108.800 -0.067 0.000 2.284 55 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.201 55 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.201 55 G C -0.195 174.536 174.900 -0.283 0.000 0.998 55 G CA -0.340 44.640 45.100 -0.201 0.000 0.651 55 G HN 0.422 nan 8.290 nan 0.000 0.489 56 Y N 0.386 120.635 120.300 -0.086 0.000 2.753 56 Y HA 0.816 5.366 4.550 -0.000 0.000 0.324 56 Y C 0.507 176.322 175.900 -0.142 0.000 1.147 56 Y CA -0.298 57.722 58.100 -0.133 0.000 1.173 56 Y CB 2.055 40.389 38.460 -0.210 0.000 1.361 56 Y HN 0.764 nan 8.280 nan 0.000 0.545 57 A N 0.084 122.906 122.820 0.003 0.000 2.599 57 A HA 0.644 4.963 4.320 -0.000 0.000 0.294 57 A C -2.157 175.343 177.584 -0.140 0.000 1.055 57 A CA -0.747 51.266 52.037 -0.040 0.000 0.683 57 A CB 0.386 19.413 19.000 0.046 0.000 1.278 57 A HN 0.468 nan 8.150 nan 0.000 0.412 58 F N 1.066 121.043 119.950 0.045 0.000 2.384 58 F HA 0.477 5.004 4.527 -0.000 0.000 0.338 58 F C 1.739 177.560 175.800 0.034 0.000 1.103 58 F CA 0.924 58.937 58.000 0.021 0.000 1.157 58 F CB 2.044 41.044 39.000 0.001 0.000 1.167 58 F HN 0.630 nan 8.300 nan 0.000 0.529 59 T N -2.931 111.743 114.554 0.199 0.000 3.040 59 T HA 0.226 4.576 4.350 -0.000 0.000 0.266 59 T C 0.097 174.865 174.700 0.114 0.000 1.005 59 T CA 0.135 62.313 62.100 0.129 0.000 0.906 59 T CB -0.154 68.763 68.868 0.082 0.000 1.082 59 T HN 0.468 nan 8.240 nan 0.000 0.531 60 S N -0.562 115.219 115.700 0.136 0.000 2.569 60 S HA 0.691 5.160 4.470 -0.000 0.000 0.280 60 S C 1.172 175.803 174.600 0.053 0.000 1.111 60 S CA -0.313 57.937 58.200 0.082 0.000 0.887 60 S CB 1.467 64.705 63.200 0.064 0.000 1.095 60 S HN 0.133 nan 8.310 nan 0.000 0.476 61 G N 0.945 109.752 108.800 0.012 0.000 2.421 61 G HA2 0.137 4.097 3.960 -0.000 0.000 0.217 61 G HA3 0.137 4.097 3.960 -0.000 0.000 0.217 61 G C 1.436 176.299 174.900 -0.062 0.000 1.143 61 G CA 0.716 45.794 45.100 -0.035 0.000 0.784 61 G HN 1.196 nan 8.290 nan 0.000 0.541 62 A N 0.977 123.778 122.820 -0.033 0.000 1.883 62 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 62 A C 2.214 179.779 177.584 -0.031 0.000 1.186 62 A CA 2.467 54.481 52.037 -0.038 0.000 0.624 62 A CB -0.369 18.622 19.000 -0.014 0.000 0.822 62 A HN 0.360 nan 8.150 nan 0.000 0.444 63 K N -0.530 119.882 120.400 0.021 0.000 2.062 63 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 63 K C 2.040 178.647 176.600 0.011 0.000 1.051 63 K CA 1.765 58.106 56.287 0.091 0.000 0.941 63 K CB -0.437 32.191 32.500 0.214 0.000 0.719 63 K HN 0.460 nan 8.250 nan 0.000 0.440 64 M N -0.035 119.427 119.600 -0.230 0.000 2.117 64 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 64 M C 1.416 177.408 176.300 -0.513 0.000 1.065 64 M CA 1.984 56.752 55.300 -0.886 0.000 1.114 64 M CB -0.258 31.863 32.600 -0.798 0.000 1.361 64 M HN 0.150 nan 8.290 nan 0.000 0.408 65 T N -0.072 114.312 114.554 -0.284 0.000 2.777 65 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 65 T C 1.281 175.886 174.700 -0.159 0.000 1.040 65 T CA 1.773 63.748 62.100 -0.207 0.000 1.141 65 T CB -0.525 68.245 68.868 -0.163 0.000 0.868 65 T HN 0.580 nan 8.240 nan 0.000 0.444 66 D N 0.856 121.186 120.400 -0.116 0.000 2.092 66 D HA -0.134 4.505 4.640 -0.000 0.000 0.193 66 D C 2.111 178.376 176.300 -0.059 0.000 0.994 66 D CA 1.689 55.649 54.000 -0.067 0.000 0.828 66 D CB -0.276 40.508 40.800 -0.028 0.000 0.963 66 D HN 0.250 nan 8.370 nan 0.000 0.450 67 T N 0.216 114.739 114.554 -0.051 0.000 2.720 67 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 67 T C 2.025 176.684 174.700 -0.068 0.000 1.037 67 T CA 0.865 62.959 62.100 -0.010 0.000 1.144 67 T CB -0.338 68.613 68.868 0.138 0.000 0.864 67 T HN 0.167 nan 8.240 nan 0.000 0.444 68 L N 0.244 121.378 121.223 -0.148 0.000 2.012 68 L HA -0.092 4.247 4.340 -0.000 0.000 0.210 68 L C 2.517 179.330 176.870 -0.094 0.000 1.073 68 L CA 1.437 56.190 54.840 -0.145 0.000 0.748 68 L CB -0.561 41.383 42.059 -0.192 0.000 0.891 68 L HN 0.292 nan 8.230 nan 0.000 0.431 69 I N -0.744 119.774 120.570 -0.086 0.000 2.163 69 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 69 I C 2.693 178.784 176.117 -0.042 0.000 1.085 69 I CA 1.086 62.350 61.300 -0.060 0.000 1.347 69 I CB -0.384 37.581 38.000 -0.057 0.000 1.044 69 I HN 0.378 nan 8.210 nan 0.000 0.408 70 Q N 0.642 120.420 119.800 -0.037 0.000 2.181 70 Q HA -0.131 4.209 4.340 -0.000 0.000 0.205 70 Q C 2.205 178.190 176.000 -0.024 0.000 0.980 70 Q CA 1.677 57.466 55.803 -0.024 0.000 0.862 70 Q CB -0.545 28.183 28.738 -0.016 0.000 0.905 70 Q HN 0.571 nan 8.270 nan 0.000 0.429 71 A N -0.274 122.527 122.820 -0.031 0.000 2.235 71 A HA 0.322 4.642 4.320 -0.000 0.000 0.208 71 A C 1.428 178.993 177.584 -0.031 0.000 1.172 71 A CA 0.938 52.958 52.037 -0.029 0.000 0.786 71 A CB -0.422 18.558 19.000 -0.034 0.000 0.804 71 A HN 0.429 nan 8.150 nan 0.000 0.479 72 G N -2.207 106.573 108.800 -0.032 0.000 2.143 72 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.249 72 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.249 72 G C 1.006 175.884 174.900 -0.037 0.000 0.981 72 G CA 0.677 45.759 45.100 -0.030 0.000 0.665 72 G HN 1.434 nan 8.290 nan 0.000 0.528 73 A N -0.546 122.245 122.820 -0.049 0.000 2.167 73 A HA 0.628 4.948 4.320 -0.000 0.000 0.214 73 A C 2.212 179.766 177.584 -0.051 0.000 1.151 73 A CA 1.828 53.831 52.037 -0.056 0.000 0.735 73 A CB -0.119 18.833 19.000 -0.079 0.000 0.802 73 A HN 1.775 nan 8.150 nan 0.000 0.467 74 A N -0.759 122.033 122.820 -0.046 0.000 2.508 74 A HA 0.299 4.619 4.320 -0.000 0.000 0.257 74 A C 0.272 177.837 177.584 -0.032 0.000 1.226 74 A CA -0.397 51.617 52.037 -0.040 0.000 0.947 74 A CB 0.092 19.067 19.000 -0.042 0.000 1.079 74 A HN 0.133 nan 8.150 nan 0.000 0.531 75 K N 0.377 120.759 120.400 -0.030 0.000 2.491 75 K HA 0.236 4.556 4.320 -0.000 0.000 0.279 75 K C 1.187 177.769 176.600 -0.030 0.000 1.026 75 K CA 1.119 57.391 56.287 -0.026 0.000 1.070 75 K CB 0.061 32.547 32.500 -0.024 0.000 0.887 75 K HN 0.938 nan 8.250 nan 0.000 0.481 76 G N 1.831 110.614 108.800 -0.028 0.000 2.194 76 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 76 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 76 G C 0.072 174.947 174.900 -0.042 0.000 0.987 76 G CA -0.109 44.970 45.100 -0.036 0.000 0.635 76 G HN 0.487 nan 8.290 nan 0.000 0.520 77 M N 1.303 120.884 119.600 -0.032 0.000 2.508 77 M HA 0.451 4.931 4.480 -0.000 0.000 0.327 77 M C 0.130 176.440 176.300 0.018 0.000 1.160 77 M CA -0.542 54.743 55.300 -0.025 0.000 0.980 77 M CB 1.845 34.426 32.600 -0.031 0.000 1.693 77 M HN 0.015 nan 8.290 nan 0.000 0.452 78 T N 2.985 117.571 114.554 0.054 0.000 2.817 78 T HA 0.351 4.701 4.350 -0.000 0.000 0.295 78 T C -0.088 174.749 174.700 0.229 0.000 0.958 78 T CA -0.455 61.719 62.100 0.124 0.000 1.157 78 T CB -0.209 68.738 68.868 0.132 0.000 0.898 78 T HN 0.515 nan 8.240 nan 0.000 0.536 79 V N 0.982 121.007 119.914 0.185 0.000 3.046 79 V HA 1.011 5.131 4.120 -0.000 0.000 0.316 79 V C -0.043 176.188 176.094 0.229 0.000 1.104 79 V CA -0.774 61.630 62.300 0.172 0.000 1.006 79 V CB 2.091 33.949 31.823 0.059 0.000 1.058 79 V HN 0.807 nan 8.190 nan 0.000 0.440 80 S N -0.248 115.582 115.700 0.216 0.000 2.755 80 S HA 0.820 5.290 4.470 -0.000 0.000 0.286 80 S C -0.416 174.263 174.600 0.132 0.000 1.207 80 S CA -0.005 58.322 58.200 0.211 0.000 0.892 80 S CB 1.281 64.698 63.200 0.361 0.000 1.240 80 S HN 1.867 nan 8.310 nan 0.000 0.525 81 G N 0.756 109.628 108.800 0.120 0.000 2.448 81 G HA2 0.536 4.495 3.960 -0.000 0.000 0.324 81 G HA3 0.536 4.495 3.960 -0.000 0.000 0.324 81 G C -1.762 173.187 174.900 0.082 0.000 1.203 81 G CA -0.379 44.764 45.100 0.073 0.000 0.954 81 G HN 0.562 nan 8.290 nan 0.000 0.480 82 D N 1.777 122.206 120.400 0.048 0.000 2.313 82 D HA 0.390 5.030 4.640 -0.000 0.000 0.239 82 D C -1.390 174.935 176.300 0.040 0.000 1.142 82 D CA -2.088 51.940 54.000 0.047 0.000 0.847 82 D CB 2.095 42.902 40.800 0.012 0.000 1.082 82 D HN 0.016 nan 8.370 nan 0.000 0.480 83 P HA -0.085 nan 4.420 nan 0.000 0.219 83 P C 0.827 178.144 177.300 0.029 0.000 1.146 83 P CA 1.137 64.260 63.100 0.038 0.000 0.808 83 P CB 0.224 31.950 31.700 0.043 0.000 0.779 84 A N -0.612 122.224 122.820 0.028 0.000 2.016 84 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 84 A C 2.037 179.632 177.584 0.017 0.000 1.162 84 A CA 1.870 53.920 52.037 0.022 0.000 0.662 84 A CB -0.724 18.289 19.000 0.022 0.000 0.812 84 A HN 0.342 nan 8.150 nan 0.000 0.450 85 S N -4.380 111.329 115.700 0.016 0.000 2.651 85 S HA 0.430 4.899 4.470 -0.000 0.000 0.259 85 S C 1.317 175.923 174.600 0.011 0.000 1.073 85 S CA 1.106 59.314 58.200 0.012 0.000 1.090 85 S CB 0.164 63.370 63.200 0.010 0.000 1.042 85 S HN 1.863 nan 8.310 nan 0.000 0.581 86 G N 1.312 110.120 108.800 0.013 0.000 2.179 86 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 86 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 86 G C 0.120 175.025 174.900 0.008 0.000 0.977 86 G CA 0.211 45.318 45.100 0.013 0.000 0.641 86 G HN 0.703 nan 8.290 nan 0.000 0.533 87 S N 0.325 116.027 115.700 0.003 0.000 2.601 87 S HA 0.695 5.165 4.470 -0.000 0.000 0.271 87 S C 0.734 175.326 174.600 -0.013 0.000 1.305 87 S CA 0.172 58.368 58.200 -0.007 0.000 1.022 87 S CB 1.595 64.787 63.200 -0.013 0.000 0.940 87 S HN 1.515 nan 8.310 nan 0.000 0.525 88 A N 2.273 125.079 122.820 -0.023 0.000 2.354 88 A HA 0.568 4.888 4.320 -0.000 0.000 0.269 88 A C 0.636 178.176 177.584 -0.074 0.000 1.109 88 A CA -0.539 51.481 52.037 -0.027 0.000 0.800 88 A CB -0.078 18.907 19.000 -0.025 0.000 1.045 88 A HN 0.805 nan 8.150 nan 0.000 0.489 89 T N -0.157 114.340 114.554 -0.095 0.000 2.952 89 T HA 0.671 5.021 4.350 -0.000 0.000 0.286 89 T C -0.572 173.924 174.700 -0.339 0.000 1.024 89 T CA -0.696 61.250 62.100 -0.257 0.000 1.029 89 T CB 1.152 69.816 68.868 -0.341 0.000 1.094 89 T HN 0.623 nan 8.240 nan 0.000 0.515 90 L N 1.011 121.920 121.223 -0.524 0.000 2.362 90 L HA 0.800 5.140 4.340 -0.000 0.000 0.271 90 L C -1.870 174.636 176.870 -0.607 0.000 1.002 90 L CA -0.761 53.845 54.840 -0.389 0.000 0.818 90 L CB 1.607 43.551 42.059 -0.191 0.000 1.298 90 L HN 0.878 nan 8.230 nan 0.000 0.420 91 W N 2.395 123.706 121.300 0.019 0.000 2.864 91 W HA 0.509 5.169 4.660 -0.000 0.000 0.343 91 W C -0.231 176.297 176.519 0.015 0.000 1.109 91 W CA -0.601 56.762 57.345 0.031 0.000 1.192 91 W CB 1.212 30.681 29.460 0.015 0.000 1.426 91 W HN 0.646 nan 8.180 nan 0.000 0.529 92 N N -0.809 118.073 118.700 0.303 0.000 2.413 92 N HA 0.259 4.999 4.740 -0.000 0.000 0.266 92 N C 0.852 176.338 175.510 -0.040 0.000 1.238 92 N CA -0.136 52.990 53.050 0.126 0.000 0.972 92 N CB 0.561 39.221 38.487 0.289 0.000 1.210 92 N HN 0.341 nan 8.380 nan 0.000 0.547 93 S N -2.057 113.398 115.700 -0.408 0.000 2.547 93 S HA -0.057 4.412 4.470 -0.000 0.000 0.235 93 S C 0.258 174.503 174.600 -0.593 0.000 0.980 93 S CA 0.170 58.023 58.200 -0.579 0.000 0.941 93 S CB -0.577 62.142 63.200 -0.802 0.000 0.763 93 S HN 0.684 nan 8.310 nan 0.000 0.532 94 W N 0.945 122.288 121.300 0.072 0.000 3.220 94 W HA 0.459 5.119 4.660 -0.000 0.000 0.328 94 W C 1.552 178.095 176.519 0.040 0.000 1.205 94 W CA -0.083 57.293 57.345 0.052 0.000 1.773 94 W CB -0.479 29.020 29.460 0.065 0.000 1.086 94 W HN 0.564 nan 8.180 nan 0.000 0.622 95 G N 0.385 109.292 108.800 0.178 0.000 2.175 95 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 95 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 95 G C 0.576 175.618 174.900 0.236 0.000 0.982 95 G CA -0.224 44.922 45.100 0.078 0.000 0.641 95 G HN 0.406 nan 8.290 nan 0.000 0.527 96 G N -0.427 108.603 108.800 0.384 0.000 2.503 96 G HA2 0.525 4.484 3.960 -0.000 0.000 0.257 96 G HA3 0.525 4.484 3.960 -0.000 0.000 0.257 96 G C 0.036 175.280 174.900 0.574 0.000 1.214 96 G CA 0.457 45.811 45.100 0.424 0.000 0.839 96 G HN 0.590 nan 8.290 nan 0.000 0.559 97 Q N 0.018 120.101 119.800 0.473 0.000 2.299 97 Q HA 0.459 4.799 4.340 -0.000 0.000 0.246 97 Q C -0.470 175.549 176.000 0.031 0.000 0.935 97 Q CA -0.297 55.555 55.803 0.081 0.000 0.887 97 Q CB 0.745 29.341 28.738 -0.237 0.000 1.223 97 Q HN 0.448 nan 8.270 nan 0.000 0.439 98 I N 3.245 123.763 120.570 -0.087 0.000 2.433 98 I HA 0.391 4.560 4.170 -0.000 0.000 0.292 98 I C -1.063 175.005 176.117 -0.082 0.000 1.001 98 I CA -1.005 60.304 61.300 0.015 0.000 1.119 98 I CB 1.991 40.053 38.000 0.102 0.000 1.289 98 I HN 0.347 nan 8.210 nan 0.000 0.438 99 V N 6.778 126.671 119.914 -0.035 0.000 2.525 99 V HA 0.330 4.450 4.120 -0.000 0.000 0.299 99 V C -0.263 175.827 176.094 -0.008 0.000 1.034 99 V CA -0.703 61.561 62.300 -0.059 0.000 0.863 99 V CB 2.224 34.007 31.823 -0.066 0.000 0.999 99 V HN 0.383 nan 8.190 nan 0.000 0.423 100 V N 4.367 124.261 119.914 -0.034 0.000 2.350 100 V HA 0.834 4.953 4.120 -0.000 0.000 0.276 100 V C 0.430 176.497 176.094 -0.045 0.000 1.028 100 V CA -0.121 62.173 62.300 -0.009 0.000 0.860 100 V CB 1.181 32.941 31.823 -0.104 0.000 0.990 100 V HN 1.011 nan 8.190 nan 0.000 0.453 101 A N 7.988 130.836 122.820 0.047 0.000 2.454 101 A HA 0.999 5.318 4.320 -0.000 0.000 0.302 101 A C -2.875 174.787 177.584 0.130 0.000 1.079 101 A CA -1.884 50.178 52.037 0.041 0.000 0.731 101 A CB 2.197 21.222 19.000 0.041 0.000 1.299 101 A HN 0.567 nan 8.150 nan 0.000 0.413 102 P HA 0.293 nan 4.420 nan 0.000 0.276 102 P C -0.892 176.503 177.300 0.158 0.000 1.252 102 P CA -0.047 63.166 63.100 0.188 0.000 0.802 102 P CB 0.619 32.439 31.700 0.199 0.000 1.035 103 D N -0.707 119.789 120.400 0.160 0.000 2.377 103 D HA 0.376 5.016 4.640 -0.000 0.000 0.245 103 D C 0.671 177.033 176.300 0.104 0.000 1.196 103 D CA 0.449 54.519 54.000 0.115 0.000 0.962 103 D CB 0.423 41.288 40.800 0.108 0.000 1.127 103 D HN 0.266 nan 8.370 nan 0.000 0.471 104 T N -1.393 113.213 114.554 0.086 0.000 2.573 104 T HA 0.768 5.118 4.350 -0.000 0.000 0.259 104 T C -1.779 172.970 174.700 0.081 0.000 0.886 104 T CA -0.582 61.564 62.100 0.078 0.000 1.110 104 T CB 0.902 69.805 68.868 0.058 0.000 1.421 104 T HN 0.294 nan 8.240 nan 0.000 0.523 105 A N 0.015 122.872 122.820 0.062 0.000 2.599 105 A HA 0.628 4.948 4.320 -0.000 0.000 0.281 105 A C 0.638 178.233 177.584 0.018 0.000 1.137 105 A CA 0.058 52.126 52.037 0.052 0.000 0.767 105 A CB 0.607 19.651 19.000 0.072 0.000 1.266 105 A HN 0.935 nan 8.150 nan 0.000 0.420 106 G N 0.550 109.347 108.800 -0.005 0.000 2.777 106 G HA2 0.415 4.375 3.960 -0.000 0.000 0.211 106 G HA3 0.415 4.375 3.960 -0.000 0.000 0.211 106 G C 1.118 175.998 174.900 -0.033 0.000 1.149 106 G CA 0.566 45.655 45.100 -0.017 0.000 0.785 106 G HN 2.244 nan 8.290 nan 0.000 0.536 107 G N -1.460 107.309 108.800 -0.052 0.000 2.175 107 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.182 107 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.182 107 G C 0.594 175.437 174.900 -0.096 0.000 1.003 107 G CA 0.889 45.952 45.100 -0.062 0.000 0.666 107 G HN 0.961 nan 8.290 nan 0.000 0.506 108 T N -1.701 112.773 114.554 -0.133 0.000 3.191 108 T HA 0.556 4.905 4.350 -0.000 0.000 0.285 108 T C 0.597 175.143 174.700 -0.257 0.000 0.887 108 T CA 1.627 63.629 62.100 -0.164 0.000 0.881 108 T CB 0.248 69.052 68.868 -0.106 0.000 1.217 108 T HN 1.867 nan 8.240 nan 0.000 0.591 109 G N 1.034 109.656 108.800 -0.296 0.000 2.667 109 G HA2 0.483 4.443 3.960 -0.000 0.000 0.294 109 G HA3 0.483 4.443 3.960 -0.000 0.000 0.294 109 G C -0.977 173.788 174.900 -0.224 0.000 1.467 109 G CA -0.642 44.229 45.100 -0.382 0.000 0.852 109 G HN 0.171 nan 8.290 nan 0.000 0.521 110 F N -0.712 119.240 119.950 0.004 0.000 2.881 110 F HA 0.407 4.934 4.527 -0.000 0.000 0.343 110 F C 0.342 176.148 175.800 0.011 0.000 1.233 110 F CA -2.787 55.219 58.000 0.010 0.000 1.262 110 F CB -0.809 38.199 39.000 0.013 0.000 0.980 110 F HN 0.197 nan 8.300 nan 0.000 0.506 111 N N 3.132 121.992 118.700 0.265 0.000 2.348 111 N HA -0.145 4.595 4.740 -0.000 0.000 0.286 111 N C -0.070 175.506 175.510 0.111 0.000 1.371 111 N CA 0.523 53.663 53.050 0.149 0.000 0.966 111 N CB 0.052 38.584 38.487 0.075 0.000 1.356 111 N HN 0.484 nan 8.380 nan 0.000 0.490 112 N N 1.071 119.821 118.700 0.085 0.000 2.476 112 N HA 0.596 5.336 4.740 -0.000 0.000 0.275 112 N C 0.799 176.351 175.510 0.070 0.000 1.190 112 N CA 0.602 53.697 53.050 0.075 0.000 0.977 112 N CB 1.108 39.621 38.487 0.043 0.000 1.200 112 N HN 0.563 nan 8.380 nan 0.000 0.515 113 G N -0.079 108.792 108.800 0.118 0.000 2.390 113 G HA2 0.052 4.012 3.960 -0.000 0.000 0.202 113 G HA3 0.052 4.012 3.960 -0.000 0.000 0.202 113 G C -1.143 173.924 174.900 0.278 0.000 1.210 113 G CA -0.102 45.099 45.100 0.168 0.000 1.271 113 G HN 1.048 nan 8.290 nan 0.000 0.543 114 F N -0.884 119.142 119.950 0.127 0.000 2.745 114 F HA 0.873 5.400 4.527 -0.000 0.000 0.316 114 F C -0.230 175.670 175.800 0.165 0.000 1.155 114 F CA -0.149 57.919 58.000 0.113 0.000 0.937 114 F CB 1.574 40.615 39.000 0.069 0.000 1.361 114 F HN 1.178 nan 8.300 nan 0.000 0.472 115 T N -0.540 114.206 114.554 0.320 0.000 2.903 115 T HA 0.776 5.126 4.350 -0.000 0.000 0.299 115 T C -1.192 173.703 174.700 0.324 0.000 1.093 115 T CA -0.665 61.563 62.100 0.213 0.000 1.002 115 T CB 1.865 70.776 68.868 0.072 0.000 1.127 115 T HN 0.787 nan 8.240 nan 0.000 0.488 116 I N 2.196 122.951 120.570 0.308 0.000 2.382 116 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 116 I C -0.216 175.919 176.117 0.029 0.000 1.002 116 I CA -0.666 60.798 61.300 0.274 0.000 1.135 116 I CB 1.958 40.252 38.000 0.490 0.000 1.288 116 I HN 0.701 nan 8.210 nan 0.000 0.448 117 T N 3.636 118.186 114.554 -0.006 0.000 2.779 117 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 117 T C -0.157 174.524 174.700 -0.032 0.000 0.987 117 T CA -0.398 61.641 62.100 -0.103 0.000 0.966 117 T CB 1.570 70.398 68.868 -0.066 0.000 0.933 117 T HN 0.533 nan 8.240 nan 0.000 0.442 118 T N 4.335 118.850 114.554 -0.066 0.000 2.824 118 T HA 0.466 4.816 4.350 -0.000 0.000 0.282 118 T C -0.658 174.094 174.700 0.087 0.000 0.993 118 T CA -0.859 61.306 62.100 0.108 0.000 0.967 118 T CB 0.360 69.393 68.868 0.276 0.000 0.960 118 T HN 0.496 nan 8.240 nan 0.000 0.441 119 N N 2.971 121.759 118.700 0.146 0.000 2.459 119 N HA 0.398 5.138 4.740 -0.000 0.000 0.288 119 N C -0.379 175.230 175.510 0.164 0.000 1.186 119 N CA -0.697 52.426 53.050 0.121 0.000 0.917 119 N CB 1.338 39.891 38.487 0.111 0.000 1.219 119 N HN 0.710 nan 8.380 nan 0.000 0.525 120 K N -0.658 119.799 120.400 0.094 0.000 3.071 120 K HA -0.134 4.186 4.320 -0.000 0.000 0.265 120 K C -0.728 175.875 176.600 0.005 0.000 1.060 120 K CA 0.130 56.459 56.287 0.070 0.000 0.767 120 K CB -1.529 31.050 32.500 0.132 0.000 1.241 120 K HN 0.278 nan 8.250 nan 0.000 0.486 121 V N 1.106 120.989 119.914 -0.051 0.000 2.470 121 V HA 0.099 4.219 4.120 -0.000 0.000 0.276 121 V C -1.656 174.190 176.094 -0.415 0.000 1.040 121 V CA -1.319 60.816 62.300 -0.274 0.000 1.008 121 V CB 0.610 32.376 31.823 -0.095 0.000 0.990 121 V HN 0.041 nan 8.190 nan 0.000 0.477 122 P HA 0.012 nan 4.420 nan 0.000 0.268 122 P C 0.793 177.906 177.300 -0.312 0.000 1.208 122 P CA 0.098 62.889 63.100 -0.515 0.000 0.777 122 P CB 0.551 31.829 31.700 -0.703 0.000 0.875 123 Q N 2.162 121.852 119.800 -0.183 0.000 2.045 123 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 123 Q C 1.879 177.827 176.000 -0.086 0.000 0.991 123 Q CA 2.862 58.601 55.803 -0.108 0.000 0.851 123 Q CB -0.465 28.230 28.738 -0.071 0.000 0.911 123 Q HN 0.606 nan 8.270 nan 0.000 0.418 124 S N 0.265 115.916 115.700 -0.081 0.000 2.359 124 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 124 S C 2.126 176.716 174.600 -0.017 0.000 1.038 124 S CA 1.473 59.652 58.200 -0.035 0.000 1.051 124 S CB -0.876 62.315 63.200 -0.015 0.000 0.944 124 S HN 0.525 nan 8.310 nan 0.000 0.433 125 A N 0.731 123.519 122.820 -0.054 0.000 1.933 125 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 125 A C 2.618 180.228 177.584 0.043 0.000 1.175 125 A CA 1.479 53.534 52.037 0.030 0.000 0.628 125 A CB -1.681 17.300 19.000 -0.031 0.000 0.814 125 A HN 0.803 nan 8.150 nan 0.000 0.444 126 c N -0.898 117.678 118.600 -0.039 0.000 2.398 126 c HA -0.120 4.450 4.570 -0.000 0.000 0.276 126 c C 2.665 176.779 174.090 0.040 0.000 1.222 126 c CA 1.560 57.892 56.329 0.005 0.000 1.746 126 c CB -1.397 41.088 42.510 -0.042 0.000 2.039 126 c HN 0.422 nan 8.230 nan 0.000 0.470 127 V N 0.443 120.369 119.914 0.020 0.000 2.307 127 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 127 V C 2.741 178.860 176.094 0.041 0.000 1.045 127 V CA 2.561 64.875 62.300 0.023 0.000 1.024 127 V CB -0.802 31.026 31.823 0.009 0.000 0.651 127 V HN 0.626 nan 8.190 nan 0.000 0.449 128 S N -0.478 115.256 115.700 0.058 0.000 2.387 128 S HA 0.008 4.478 4.470 -0.000 0.000 0.226 128 S C 1.853 176.511 174.600 0.096 0.000 1.026 128 S CA 1.195 59.437 58.200 0.069 0.000 0.972 128 S CB -0.218 63.028 63.200 0.076 0.000 0.814 128 S HN 0.466 nan 8.310 nan 0.000 0.477 129 I N 1.873 122.531 120.570 0.148 0.000 2.202 129 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 129 I C 2.724 178.923 176.117 0.137 0.000 1.091 129 I CA 1.390 62.809 61.300 0.199 0.000 1.368 129 I CB -0.526 37.688 38.000 0.355 0.000 1.058 129 I HN 0.367 nan 8.210 nan 0.000 0.410 130 S N -0.128 115.659 115.700 0.144 0.000 2.368 130 S HA -0.196 4.273 4.470 -0.000 0.000 0.225 130 S C 2.016 176.645 174.600 0.047 0.000 1.030 130 S CA 1.910 60.190 58.200 0.132 0.000 0.999 130 S CB -1.040 62.219 63.200 0.099 0.000 0.844 130 S HN 0.361 nan 8.310 nan 0.000 0.459 131 T N 1.849 116.419 114.554 0.026 0.000 2.708 131 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 131 T C 2.030 176.729 174.700 -0.001 0.000 1.037 131 T CA 1.430 63.529 62.100 -0.002 0.000 1.146 131 T CB -1.170 67.698 68.868 0.001 0.000 0.865 131 T HN 0.649 nan 8.240 nan 0.000 0.435 132 G N 1.395 110.204 108.800 0.015 0.000 2.422 132 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.218 132 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.218 132 G C 1.504 176.391 174.900 -0.022 0.000 1.146 132 G CA 0.603 45.708 45.100 0.008 0.000 0.769 132 G HN 0.301 nan 8.290 nan 0.000 0.547 133 M N 0.989 120.555 119.600 -0.057 0.000 2.319 133 M HA 0.052 4.532 4.480 -0.000 0.000 0.265 133 M C 2.683 178.939 176.300 -0.074 0.000 1.068 133 M CA 1.021 56.242 55.300 -0.132 0.000 1.118 133 M CB -0.801 31.597 32.600 -0.336 0.000 1.395 133 M HN 0.344 nan 8.290 nan 0.000 0.435 134 S N 0.297 115.972 115.700 -0.042 0.000 2.368 134 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 134 S C 2.089 176.671 174.600 -0.030 0.000 1.029 134 S CA 0.935 59.113 58.200 -0.037 0.000 0.988 134 S CB 0.106 63.279 63.200 -0.044 0.000 0.838 134 S HN 0.418 nan 8.310 nan 0.000 0.462 135 R N 0.756 121.242 120.500 -0.023 0.000 2.070 135 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 135 R C 0.931 177.225 176.300 -0.010 0.000 1.138 135 R CA 1.588 57.680 56.100 -0.014 0.000 0.936 135 R CB -0.302 29.994 30.300 -0.008 0.000 0.839 135 R HN 0.544 nan 8.270 nan 0.000 0.429 136 S N -1.465 114.228 115.700 -0.010 0.000 2.399 136 S HA 0.313 4.783 4.470 -0.000 0.000 0.198 136 S C 0.288 174.889 174.600 0.001 0.000 1.294 136 S CA -0.506 57.693 58.200 -0.001 0.000 1.237 136 S CB 1.438 64.641 63.200 0.004 0.000 1.286 136 S HN 0.329 nan 8.310 nan 0.000 0.404 137 G N 0.460 109.257 108.800 -0.006 0.000 2.944 137 G HA2 0.486 4.446 3.960 -0.000 0.000 0.220 137 G HA3 0.486 4.446 3.960 -0.000 0.000 0.220 137 G C 1.103 176.061 174.900 0.096 0.000 1.100 137 G CA 0.032 45.140 45.100 0.014 0.000 0.780 137 G HN 1.598 nan 8.290 nan 0.000 0.539 138 G N 0.849 109.683 108.800 0.057 0.000 2.225 138 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.267 138 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.267 138 G C 0.626 175.565 174.900 0.066 0.000 1.024 138 G CA 1.224 46.376 45.100 0.086 0.000 0.784 138 G HN 1.343 nan 8.290 nan 0.000 0.507 139 T N -3.036 111.457 114.554 -0.103 0.000 2.788 139 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 139 T C 1.088 175.638 174.700 -0.250 0.000 0.984 139 T CA 0.517 62.371 62.100 -0.410 0.000 0.972 139 T CB 1.752 70.340 68.868 -0.465 0.000 1.039 139 T HN 0.366 nan 8.240 nan 0.000 0.530 140 S N 0.037 115.549 115.700 -0.314 0.000 2.663 140 S HA 0.600 5.070 4.470 -0.000 0.000 0.243 140 S C 0.382 174.900 174.600 -0.138 0.000 1.009 140 S CA -0.155 57.945 58.200 -0.167 0.000 0.988 140 S CB 0.027 63.143 63.200 -0.140 0.000 0.896 140 S HN 1.341 nan 8.310 nan 0.000 0.502 141 G N 1.163 109.872 108.800 -0.151 0.000 2.343 141 G HA2 0.331 4.291 3.960 -0.000 0.000 0.298 141 G HA3 0.331 4.291 3.960 -0.000 0.000 0.298 141 G C -1.771 173.096 174.900 -0.055 0.000 1.644 141 G CA -0.945 44.108 45.100 -0.078 0.000 0.958 141 G HN 0.193 nan 8.290 nan 0.000 0.702 142 I N 0.920 121.511 120.570 0.035 0.000 2.478 142 I HA 0.471 4.640 4.170 -0.000 0.000 0.287 142 I C -0.141 176.030 176.117 0.090 0.000 1.042 142 I CA -0.760 60.600 61.300 0.101 0.000 1.067 142 I CB 2.405 40.503 38.000 0.164 0.000 1.233 142 I HN 0.441 nan 8.210 nan 0.000 0.431 143 K N 7.058 127.441 120.400 -0.028 0.000 2.244 143 K HA 0.697 5.017 4.320 -0.000 0.000 0.260 143 K C -1.311 175.253 176.600 -0.061 0.000 0.951 143 K CA -0.535 55.719 56.287 -0.055 0.000 0.826 143 K CB 1.553 33.984 32.500 -0.115 0.000 1.108 143 K HN 0.542 nan 8.250 nan 0.000 0.433 144 I N 5.358 125.927 120.570 -0.002 0.000 2.411 144 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 144 I C 0.022 176.121 176.117 -0.030 0.000 1.012 144 I CA -0.719 60.579 61.300 -0.003 0.000 1.119 144 I CB 1.192 39.235 38.000 0.072 0.000 1.261 144 I HN 0.873 nan 8.210 nan 0.000 0.448 145 N N 4.146 122.814 118.700 -0.053 0.000 1.170 145 N HA -0.227 4.513 4.740 -0.000 0.000 0.121 145 N C 1.128 176.603 175.510 -0.058 0.000 0.786 145 N CA 1.786 54.807 53.050 -0.049 0.000 0.876 145 N CB -0.856 37.612 38.487 -0.033 0.000 1.094 145 N HN 0.846 nan 8.380 nan 0.000 0.586 146 G N 0.889 109.658 108.800 -0.052 0.000 3.379 146 G HA2 0.105 4.065 3.960 -0.000 0.000 0.253 146 G HA3 0.105 4.065 3.960 -0.000 0.000 0.253 146 G C -0.160 174.686 174.900 -0.089 0.000 1.262 146 G CA 0.001 45.063 45.100 -0.063 0.000 0.959 146 G HN 0.394 nan 8.290 nan 0.000 0.524 147 N N 1.418 120.048 118.700 -0.116 0.000 2.524 147 N HA 0.112 4.852 4.740 -0.000 0.000 0.261 147 N C -1.433 173.875 175.510 -0.337 0.000 0.998 147 N CA -0.470 52.446 53.050 -0.223 0.000 0.915 147 N CB 1.553 39.932 38.487 -0.181 0.000 1.187 147 N HN -0.025 nan 8.380 nan 0.000 0.507 148 N N 1.844 120.349 118.700 -0.326 0.000 2.500 148 N HA 0.059 4.799 4.740 -0.000 0.000 0.236 148 N C -0.805 174.517 175.510 -0.314 0.000 1.022 148 N CA -0.202 52.693 53.050 -0.259 0.000 0.935 148 N CB 0.214 38.613 38.487 -0.146 0.000 1.147 148 N HN 0.392 nan 8.380 nan 0.000 0.512 149 H N 2.716 121.765 119.070 -0.036 0.000 3.092 149 H HA 0.045 4.600 4.556 -0.000 0.000 0.263 149 H C 1.229 176.535 175.328 -0.036 0.000 1.611 149 H CA 0.137 56.168 56.048 -0.029 0.000 1.457 149 H CB -0.144 29.605 29.762 -0.021 0.000 1.731 149 H HN 0.541 nan 8.280 nan 0.000 0.532 150 T N -1.399 113.162 114.554 0.013 0.000 2.977 150 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 150 T C 1.135 175.839 174.700 0.007 0.000 1.105 150 T CA 0.969 63.066 62.100 -0.004 0.000 1.116 150 T CB 0.013 68.870 68.868 -0.018 0.000 0.878 150 T HN 0.431 nan 8.240 nan 0.000 0.509 151 D N 1.098 121.517 120.400 0.031 0.000 2.328 151 D HA 0.346 4.986 4.640 -0.000 0.000 0.226 151 D C 1.243 177.550 176.300 0.011 0.000 1.066 151 D CA 0.406 54.417 54.000 0.019 0.000 0.861 151 D CB -0.584 40.232 40.800 0.026 0.000 0.912 151 D HN 0.597 nan 8.370 nan 0.000 0.521 152 A N -0.065 122.765 122.820 0.016 0.000 2.826 152 A HA -0.295 4.025 4.320 -0.000 0.000 0.274 152 A C 0.507 178.084 177.584 -0.012 0.000 1.443 152 A CA 1.375 53.409 52.037 -0.006 0.000 0.833 152 A CB -2.425 16.551 19.000 -0.041 0.000 1.023 152 A HN 0.464 nan 8.150 nan 0.000 0.600 153 K N 0.136 120.531 120.400 -0.007 0.000 2.394 153 K HA 0.608 4.927 4.320 -0.000 0.000 0.260 153 K C -1.140 175.386 176.600 -0.123 0.000 0.967 153 K CA -0.437 55.824 56.287 -0.043 0.000 0.855 153 K CB 1.504 33.989 32.500 -0.025 0.000 1.101 153 K HN 0.300 nan 8.250 nan 0.000 0.433 154 V N 3.677 123.498 119.914 -0.154 0.000 2.525 154 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 154 V C 0.009 176.013 176.094 -0.151 0.000 1.034 154 V CA -0.848 61.291 62.300 -0.268 0.000 0.863 154 V CB 1.610 33.270 31.823 -0.271 0.000 0.999 154 V HN 0.963 nan 8.190 nan 0.000 0.423 155 T N 1.765 116.235 114.554 -0.140 0.000 2.927 155 T HA 0.642 4.992 4.350 -0.000 0.000 0.281 155 T C 1.324 175.987 174.700 -0.062 0.000 0.998 155 T CA 0.126 62.181 62.100 -0.076 0.000 1.019 155 T CB 1.967 70.802 68.868 -0.055 0.000 1.061 155 T HN 0.780 nan 8.240 nan 0.000 0.518 156 A N 0.860 123.659 122.820 -0.035 0.000 1.972 156 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 156 A C 2.100 179.672 177.584 -0.020 0.000 1.169 156 A CA 1.676 53.700 52.037 -0.021 0.000 0.635 156 A CB -1.013 17.981 19.000 -0.010 0.000 0.810 156 A HN 0.946 nan 8.150 nan 0.000 0.446 157 E N 0.071 120.259 120.200 -0.021 0.000 2.077 157 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 157 E C 1.784 178.376 176.600 -0.014 0.000 0.989 157 E CA 1.353 57.745 56.400 -0.014 0.000 0.800 157 E CB -0.326 29.367 29.700 -0.011 0.000 0.746 157 E HN 0.722 nan 8.360 nan 0.000 0.452 158 I N 0.686 121.240 120.570 -0.028 0.000 2.202 158 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 158 I C 2.384 178.495 176.117 -0.011 0.000 1.091 158 I CA 1.044 62.331 61.300 -0.022 0.000 1.368 158 I CB -0.375 37.578 38.000 -0.078 0.000 1.058 158 I HN 0.105 nan 8.210 nan 0.000 0.410 159 A N 0.203 123.002 122.820 -0.034 0.000 1.940 159 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 159 A C 2.469 180.052 177.584 -0.001 0.000 1.176 159 A CA 2.194 54.224 52.037 -0.012 0.000 0.631 159 A CB -0.758 18.231 19.000 -0.017 0.000 0.814 159 A HN 0.396 nan 8.150 nan 0.000 0.446 160 S N -0.584 115.113 115.700 -0.005 0.000 2.399 160 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 160 S C 2.259 176.858 174.600 -0.001 0.000 1.022 160 S CA 1.489 59.687 58.200 -0.004 0.000 0.983 160 S CB -0.253 62.945 63.200 -0.004 0.000 0.803 160 S HN 0.698 nan 8.310 nan 0.000 0.480 161 S N 0.944 116.646 115.700 0.005 0.000 2.388 161 S HA 0.002 4.472 4.470 -0.000 0.000 0.223 161 S C 1.769 176.376 174.600 0.011 0.000 1.034 161 S CA 0.535 58.739 58.200 0.007 0.000 0.963 161 S CB -0.176 63.032 63.200 0.012 0.000 0.827 161 S HN 0.533 nan 8.310 nan 0.000 0.481 162 E N 0.151 120.366 120.200 0.024 0.000 2.107 162 E HA -0.017 4.332 4.350 -0.000 0.000 0.191 162 E C 0.340 176.946 176.600 0.011 0.000 0.982 162 E CA 0.378 56.795 56.400 0.029 0.000 0.809 162 E CB -0.164 29.581 29.700 0.074 0.000 0.756 162 E HN 0.399 nan 8.360 nan 0.000 0.459 163 c N 3.374 121.977 118.600 0.005 0.000 2.624 163 c HA 0.102 4.671 4.570 -0.000 0.000 0.397 163 c C 1.098 175.176 174.090 -0.019 0.000 1.331 163 c CA -0.624 55.698 56.329 -0.012 0.000 1.716 163 c CB -1.095 41.406 42.510 -0.016 0.000 2.452 163 c HN 0.297 nan 8.230 nan 0.000 0.586 164 T N 1.682 116.221 114.554 -0.025 0.000 2.904 164 T HA 0.551 4.900 4.350 -0.000 0.000 0.290 164 T C 0.333 175.011 174.700 -0.036 0.000 1.018 164 T CA -0.532 61.553 62.100 -0.026 0.000 1.075 164 T CB 0.966 69.820 68.868 -0.024 0.000 0.986 164 T HN 0.903 nan 8.240 nan 0.000 0.523 165 A N 2.489 125.291 122.820 -0.030 0.000 2.448 165 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 165 A C 0.426 177.985 177.584 -0.041 0.000 1.080 165 A CA -0.630 51.387 52.037 -0.035 0.000 0.779 165 A CB -0.219 18.766 19.000 -0.024 0.000 1.026 165 A HN 0.912 nan 8.150 nan 0.000 0.499 166 D N 0.820 121.192 120.400 -0.048 0.000 2.357 166 D HA 0.126 4.766 4.640 -0.000 0.000 0.242 166 D C -0.478 175.804 176.300 -0.031 0.000 1.153 166 D CA 0.202 54.171 54.000 -0.051 0.000 0.918 166 D CB 0.344 41.108 40.800 -0.059 0.000 1.181 166 D HN 0.411 nan 8.370 nan 0.000 0.435 167 N N 0.422 119.107 118.700 -0.026 0.000 2.546 167 N HA 0.303 5.043 4.740 -0.000 0.000 0.238 167 N C 1.124 176.628 175.510 -0.010 0.000 0.984 167 N CA -0.108 52.933 53.050 -0.015 0.000 0.935 167 N CB 1.386 39.867 38.487 -0.011 0.000 1.122 167 N HN 0.648 nan 8.380 nan 0.000 0.510 168 G N 3.040 111.835 108.800 -0.008 0.000 2.692 168 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.339 168 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.339 168 G C 0.797 175.695 174.900 -0.004 0.000 1.226 168 G CA 0.329 45.427 45.100 -0.003 0.000 0.979 168 G HN 0.630 nan 8.290 nan 0.000 0.549 169 R N 0.851 121.353 120.500 0.004 0.000 2.334 169 R HA 0.226 4.566 4.340 -0.000 0.000 0.216 169 R C 0.191 176.493 176.300 0.004 0.000 0.905 169 R CA 0.585 56.691 56.100 0.011 0.000 1.064 169 R CB 0.329 30.647 30.300 0.030 0.000 1.046 169 R HN 0.365 nan 8.270 nan 0.000 0.508 170 T N 0.707 115.258 114.554 -0.006 0.000 2.767 170 T HA 0.317 4.666 4.350 -0.000 0.000 0.288 170 T C 0.433 175.105 174.700 -0.048 0.000 0.963 170 T CA -0.470 61.624 62.100 -0.010 0.000 1.019 170 T CB 1.782 70.653 68.868 0.005 0.000 0.923 170 T HN 0.205 nan 8.240 nan 0.000 0.468 171 G N 1.357 110.105 108.800 -0.086 0.000 2.527 171 G HA2 0.417 4.376 3.960 -0.000 0.000 0.248 171 G HA3 0.417 4.376 3.960 -0.000 0.000 0.248 171 G C 0.728 175.586 174.900 -0.070 0.000 1.231 171 G CA -0.539 44.480 45.100 -0.135 0.000 0.838 171 G HN 0.760 nan 8.290 nan 0.000 0.570 172 T N -1.512 113.001 114.554 -0.068 0.000 3.252 172 T HA 0.251 4.601 4.350 -0.000 0.000 0.286 172 T C 0.213 174.889 174.700 -0.039 0.000 1.013 172 T CA -0.614 61.463 62.100 -0.039 0.000 0.914 172 T CB -0.328 68.521 68.868 -0.032 0.000 1.131 172 T HN 0.374 nan 8.240 nan 0.000 0.529 173 N N 0.811 119.479 118.700 -0.054 0.000 2.405 173 N HA 0.589 5.329 4.740 -0.000 0.000 0.299 173 N C -1.143 174.346 175.510 -0.036 0.000 1.075 173 N CA -0.617 52.404 53.050 -0.048 0.000 0.884 173 N CB 1.652 40.102 38.487 -0.061 0.000 1.194 173 N HN 0.009 nan 8.380 nan 0.000 0.491 174 T N 1.913 116.440 114.554 -0.045 0.000 2.809 174 T HA 0.415 4.765 4.350 -0.000 0.000 0.284 174 T C -0.606 174.024 174.700 -0.117 0.000 0.992 174 T CA -0.494 61.569 62.100 -0.061 0.000 0.957 174 T CB 0.346 69.183 68.868 -0.053 0.000 0.942 174 T HN 0.144 nan 8.240 nan 0.000 0.439 175 L N 3.458 124.567 121.223 -0.190 0.000 2.329 175 L HA 0.787 5.127 4.340 -0.000 0.000 0.279 175 L C -0.703 175.790 176.870 -0.627 0.000 1.014 175 L CA -1.120 53.495 54.840 -0.374 0.000 0.814 175 L CB 1.883 43.710 42.059 -0.387 0.000 1.257 175 L HN 0.316 nan 8.230 nan 0.000 0.424 176 V N 2.772 122.283 119.914 -0.672 0.000 2.577 176 V HA 0.448 4.568 4.120 -0.000 0.000 0.303 176 V C -0.871 174.823 176.094 -0.667 0.000 1.042 176 V CA -0.516 61.418 62.300 -0.611 0.000 0.872 176 V CB 1.781 33.440 31.823 -0.274 0.000 0.998 176 V HN 0.351 nan 8.190 nan 0.000 0.423 177 F N 2.671 122.572 119.950 -0.082 0.000 2.427 177 F HA 0.531 5.057 4.527 -0.000 0.000 0.346 177 F C 0.313 175.966 175.800 -0.246 0.000 1.120 177 F CA -1.066 56.834 58.000 -0.167 0.000 1.033 177 F CB 1.228 40.183 39.000 -0.074 0.000 1.126 177 F HN 0.443 nan 8.300 nan 0.000 0.462 178 N N 2.015 120.560 118.700 -0.259 0.000 2.456 178 N HA 0.387 5.127 4.740 -0.000 0.000 0.288 178 N C -1.836 173.259 175.510 -0.691 0.000 1.059 178 N CA -0.365 52.489 53.050 -0.327 0.000 0.946 178 N CB 0.593 38.961 38.487 -0.199 0.000 1.150 178 N HN 0.399 nan 8.380 nan 0.000 0.479 179 Y N 2.342 122.379 120.300 -0.437 0.000 2.338 179 Y HA 0.457 5.006 4.550 -0.000 0.000 0.333 179 Y C -0.421 175.252 175.900 -0.378 0.000 0.968 179 Y CA -0.710 57.062 58.100 -0.547 0.000 1.123 179 Y CB 1.182 38.900 38.460 -1.235 0.000 1.165 179 Y HN 0.561 nan 8.280 nan 0.000 0.452 180 N N 1.963 120.614 118.700 -0.083 0.000 4.201 180 N HA 0.096 4.836 4.740 -0.000 0.000 0.304 180 N C -0.626 174.861 175.510 -0.039 0.000 2.214 180 N CA 0.600 53.635 53.050 -0.026 0.000 2.756 180 N CB -0.633 37.858 38.487 0.006 0.000 0.356 180 N HN 1.095 nan 8.380 nan 0.000 0.555 181 G N 0.000 108.785 108.800 -0.025 0.000 5.446 181 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 181 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 181 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 181 G HN 0.000 nan 8.290 nan 0.000 0.925