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_A 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 0.000 177.650 177.584 0.110 0.000 1.274 32 A CA 0.000 52.146 52.037 0.182 0.000 0.836 32 A CB 0.000 19.151 19.000 0.252 0.000 0.831 33 G N 0.305 109.142 108.800 0.062 0.000 2.421 33 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 33 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 33 G C 1.387 176.288 174.900 0.001 0.000 1.171 33 G CA 2.187 47.305 45.100 0.031 0.000 0.775 33 G HN 0.412 nan 8.290 nan 0.000 0.543 34 T N 1.248 115.789 114.554 -0.021 0.000 2.684 34 T HA -0.086 4.263 4.350 -0.000 0.000 0.267 34 T C 2.301 176.934 174.700 -0.113 0.000 1.036 34 T CA 1.761 63.821 62.100 -0.067 0.000 1.148 34 T CB -0.193 68.623 68.868 -0.087 0.000 0.863 34 T HN 0.333 nan 8.240 nan 0.000 0.436 35 E N 1.089 121.230 120.200 -0.099 0.000 2.051 35 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 35 E C 2.178 178.678 176.600 -0.167 0.000 0.991 35 E CA 0.683 56.977 56.400 -0.176 0.000 0.799 35 E CB -0.620 29.122 29.700 0.070 0.000 0.748 35 E HN 0.369 nan 8.360 nan 0.000 0.449 36 L N 0.460 121.702 121.223 0.032 0.000 2.012 36 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 36 L C 2.309 179.176 176.870 -0.004 0.000 1.073 36 L CA 1.705 56.591 54.840 0.075 0.000 0.748 36 L CB -0.609 41.486 42.059 0.061 0.000 0.891 36 L HN 0.229 nan 8.230 nan 0.000 0.431 37 T N -0.773 113.755 114.554 -0.043 0.000 2.788 37 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 37 T C 1.679 176.327 174.700 -0.085 0.000 1.044 37 T CA 1.217 63.288 62.100 -0.050 0.000 1.139 37 T CB -0.237 68.603 68.868 -0.047 0.000 0.867 37 T HN 0.296 nan 8.240 nan 0.000 0.454 38 N N 0.538 119.128 118.700 -0.182 0.000 2.084 38 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 38 N C 1.631 177.037 175.510 -0.173 0.000 1.030 38 N CA 1.197 54.107 53.050 -0.233 0.000 0.849 38 N CB -0.471 37.787 38.487 -0.380 0.000 1.012 38 N HN 0.429 nan 8.380 nan 0.000 0.423 39 Y N 1.810 122.124 120.300 0.023 0.000 2.200 39 Y HA -0.056 4.494 4.550 -0.000 0.000 0.290 39 Y C 2.514 178.421 175.900 0.011 0.000 1.137 39 Y CA 0.831 58.953 58.100 0.035 0.000 1.163 39 Y CB -0.665 37.774 38.460 -0.036 0.000 0.988 39 Y HN 0.165 nan 8.280 nan 0.000 0.518 40 Q N -0.614 119.251 119.800 0.109 0.000 2.050 40 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 40 Q C 2.327 178.347 176.000 0.034 0.000 0.980 40 Q CA 2.336 58.182 55.803 0.072 0.000 0.840 40 Q CB -0.431 28.326 28.738 0.032 0.000 0.898 40 Q HN 0.625 nan 8.270 nan 0.000 0.424 41 T N -0.312 114.245 114.554 0.006 0.000 2.857 41 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 41 T C 1.816 176.501 174.700 -0.024 0.000 1.048 41 T CA 0.812 62.903 62.100 -0.015 0.000 1.139 41 T CB -0.276 68.575 68.868 -0.028 0.000 0.874 41 T HN 0.125 nan 8.240 nan 0.000 0.455 42 L N 2.094 123.315 121.223 -0.003 0.000 2.046 42 L HA 0.206 4.546 4.340 -0.000 0.000 0.208 42 L C 2.791 179.629 176.870 -0.054 0.000 1.077 42 L CA 1.784 56.617 54.840 -0.011 0.000 0.747 42 L CB -1.403 40.693 42.059 0.062 0.000 0.896 42 L HN 0.347 nan 8.230 nan 0.000 0.432 43 A N -1.512 121.287 122.820 -0.035 0.000 1.877 43 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 43 A C 2.261 179.735 177.584 -0.185 0.000 1.186 43 A CA 2.300 54.206 52.037 -0.219 0.000 0.620 43 A CB -1.276 17.416 19.000 -0.513 0.000 0.822 43 A HN 0.509 nan 8.150 nan 0.000 0.443 44 T N 0.961 115.453 114.554 -0.103 0.000 2.652 44 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 44 T C 1.858 176.518 174.700 -0.066 0.000 1.039 44 T CA 1.648 63.712 62.100 -0.060 0.000 1.153 44 T CB -0.489 68.362 68.868 -0.028 0.000 0.863 44 T HN 0.524 nan 8.240 nan 0.000 0.428 45 N N 0.819 119.472 118.700 -0.077 0.000 2.104 45 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 45 N C 2.094 177.526 175.510 -0.130 0.000 1.024 45 N CA 1.492 54.492 53.050 -0.083 0.000 0.853 45 N CB -0.909 37.531 38.487 -0.078 0.000 1.008 45 N HN 0.393 nan 8.380 nan 0.000 0.424 46 T N 1.830 116.250 114.554 -0.224 0.000 2.708 46 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 46 T C 2.136 176.670 174.700 -0.276 0.000 1.037 46 T CA 0.663 62.524 62.100 -0.399 0.000 1.146 46 T CB -0.241 68.088 68.868 -0.898 0.000 0.865 46 T HN 0.174 nan 8.240 nan 0.000 0.435 47 I N 1.289 121.794 120.570 -0.108 0.000 2.264 47 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 47 I C 2.834 178.960 176.117 0.015 0.000 1.111 47 I CA 1.305 62.647 61.300 0.069 0.000 1.382 47 I CB -0.635 37.422 38.000 0.095 0.000 1.060 47 I HN 0.331 nan 8.210 nan 0.000 0.418 48 G N 0.285 109.073 108.800 -0.020 0.000 2.402 48 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 48 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 48 G C 1.730 176.624 174.900 -0.009 0.000 1.162 48 G CA 0.589 45.683 45.100 -0.010 0.000 0.777 48 G HN 0.292 nan 8.290 nan 0.000 0.539 49 M N -0.070 119.513 119.600 -0.029 0.000 2.132 49 M HA 0.027 4.507 4.480 -0.000 0.000 0.263 49 M C 2.316 178.627 176.300 0.018 0.000 1.065 49 M CA 1.313 56.610 55.300 -0.005 0.000 1.122 49 M CB -0.079 32.508 32.600 -0.022 0.000 1.365 49 M HN 0.091 nan 8.290 nan 0.000 0.411 50 M N -0.147 119.458 119.600 0.009 0.000 2.460 50 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 50 M C 1.739 178.051 176.300 0.020 0.000 1.071 50 M CA 1.368 56.688 55.300 0.033 0.000 1.096 50 M CB -1.077 31.564 32.600 0.069 0.000 1.408 50 M HN 0.281 nan 8.290 nan 0.000 0.463 51 K N -0.214 120.200 120.400 0.023 0.000 2.283 51 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 51 K C 1.837 178.441 176.600 0.005 0.000 1.048 51 K CA 1.021 57.321 56.287 0.021 0.000 0.948 51 K CB -0.149 32.365 32.500 0.024 0.000 0.742 51 K HN 0.436 nan 8.250 nan 0.000 0.458 52 G N 0.613 109.413 108.800 0.000 0.000 2.986 52 G HA2 0.047 4.007 3.960 -0.000 0.000 0.213 52 G HA3 0.047 4.007 3.960 -0.000 0.000 0.213 52 G C 0.274 175.151 174.900 -0.038 0.000 1.156 52 G CA -0.064 45.033 45.100 -0.004 0.000 0.763 52 G HN 0.155 nan 8.290 nan 0.000 0.547 53 V N -0.996 118.857 119.914 -0.101 0.000 2.546 53 V HA 0.672 4.792 4.120 -0.000 0.000 0.284 53 V C -1.388 174.513 176.094 -0.322 0.000 1.050 53 V CA -0.994 61.120 62.300 -0.309 0.000 0.981 53 V CB 1.656 33.187 31.823 -0.488 0.000 0.990 53 V HN -0.022 nan 8.190 nan 0.000 0.474 54 D N 2.712 122.890 120.400 -0.370 0.000 2.837 54 D HA 0.605 5.245 4.640 -0.000 0.000 0.220 54 D C 0.671 176.876 176.300 -0.159 0.000 1.236 54 D CA 0.433 54.305 54.000 -0.213 0.000 0.838 54 D CB 1.673 42.423 40.800 -0.084 0.000 1.647 54 D HN 1.180 nan 8.370 nan 0.000 0.486 55 G N 0.845 109.588 108.800 -0.095 0.000 2.241 55 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 55 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 55 G C -0.072 174.873 174.900 0.076 0.000 0.998 55 G CA 0.989 46.096 45.100 0.011 0.000 0.621 55 G HN 0.667 nan 8.290 nan 0.000 0.519 56 Y N -1.708 118.555 120.300 -0.063 0.000 2.625 56 Y HA 0.862 5.412 4.550 -0.000 0.000 0.338 56 Y C -0.291 175.533 175.900 -0.126 0.000 1.123 56 Y CA -1.158 56.881 58.100 -0.101 0.000 1.046 56 Y CB 0.952 39.325 38.460 -0.145 0.000 1.299 56 Y HN 1.148 nan 8.280 nan 0.000 0.464 57 A N 1.441 124.281 122.820 0.033 0.000 2.587 57 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 57 A C -1.998 175.570 177.584 -0.026 0.000 1.087 57 A CA -0.877 51.141 52.037 -0.033 0.000 0.692 57 A CB 0.891 19.913 19.000 0.036 0.000 1.291 57 A HN 0.618 nan 8.150 nan 0.000 0.407 58 F N 0.609 120.635 119.950 0.127 0.000 2.389 58 F HA 0.404 4.931 4.527 0.000 0.000 0.337 58 F C 1.880 177.725 175.800 0.075 0.000 1.112 58 F CA 1.097 59.158 58.000 0.101 0.000 1.192 58 F CB 1.625 40.669 39.000 0.073 0.000 1.185 58 F HN 0.637 nan 8.300 nan 0.000 0.552 59 T N -3.112 111.586 114.554 0.240 0.000 3.003 59 T HA 0.230 4.580 4.350 -0.000 0.000 0.261 59 T C 0.140 174.918 174.700 0.129 0.000 1.003 59 T CA 0.295 62.483 62.100 0.147 0.000 0.917 59 T CB -0.133 68.792 68.868 0.096 0.000 1.084 59 T HN 0.512 nan 8.240 nan 0.000 0.522 60 S N -0.680 115.112 115.700 0.154 0.000 2.546 60 S HA 0.669 5.139 4.470 -0.000 0.000 0.274 60 S C 1.206 175.839 174.600 0.055 0.000 1.121 60 S CA -0.200 58.054 58.200 0.091 0.000 0.887 60 S CB 1.409 64.653 63.200 0.074 0.000 1.094 60 S HN 0.163 nan 8.310 nan 0.000 0.474 61 G N 1.373 110.182 108.800 0.014 0.000 2.408 61 G HA2 0.113 4.073 3.960 -0.000 0.000 0.217 61 G HA3 0.113 4.073 3.960 -0.000 0.000 0.217 61 G C 1.488 176.347 174.900 -0.067 0.000 1.150 61 G CA 0.822 45.899 45.100 -0.037 0.000 0.776 61 G HN 1.246 nan 8.290 nan 0.000 0.542 62 A N 0.998 123.798 122.820 -0.032 0.000 1.865 62 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 62 A C 2.228 179.793 177.584 -0.032 0.000 1.191 62 A CA 2.503 54.520 52.037 -0.033 0.000 0.623 62 A CB -0.423 18.575 19.000 -0.002 0.000 0.826 62 A HN 0.351 nan 8.150 nan 0.000 0.444 63 K N -0.514 119.894 120.400 0.012 0.000 2.025 63 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 63 K C 2.063 178.616 176.600 -0.078 0.000 1.049 63 K CA 1.930 58.256 56.287 0.065 0.000 0.933 63 K CB -0.448 32.180 32.500 0.215 0.000 0.714 63 K HN 0.475 nan 8.250 nan 0.000 0.438 64 M N -0.114 119.297 119.600 -0.315 0.000 2.159 64 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 64 M C 1.369 177.361 176.300 -0.513 0.000 1.063 64 M CA 1.938 56.688 55.300 -0.917 0.000 1.110 64 M CB -0.181 31.931 32.600 -0.813 0.000 1.374 64 M HN 0.155 nan 8.290 nan 0.000 0.411 65 T N -0.298 114.088 114.554 -0.280 0.000 2.812 65 T HA -0.154 4.196 4.350 -0.000 0.000 0.264 65 T C 1.275 175.890 174.700 -0.142 0.000 1.042 65 T CA 1.688 63.671 62.100 -0.196 0.000 1.140 65 T CB -0.445 68.331 68.868 -0.153 0.000 0.870 65 T HN 0.565 nan 8.240 nan 0.000 0.445 66 D N 0.869 121.208 120.400 -0.102 0.000 2.117 66 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 66 D C 2.089 178.365 176.300 -0.040 0.000 0.987 66 D CA 1.462 55.433 54.000 -0.048 0.000 0.829 66 D CB -0.229 40.563 40.800 -0.012 0.000 0.961 66 D HN 0.233 nan 8.370 nan 0.000 0.460 67 T N 0.105 114.628 114.554 -0.050 0.000 2.708 67 T HA -0.106 4.243 4.350 -0.000 0.000 0.266 67 T C 2.047 176.721 174.700 -0.044 0.000 1.037 67 T CA 1.076 63.174 62.100 -0.003 0.000 1.146 67 T CB -0.396 68.525 68.868 0.088 0.000 0.865 67 T HN 0.152 nan 8.240 nan 0.000 0.435 68 L N 0.309 121.457 121.223 -0.124 0.000 2.042 68 L HA -0.081 4.258 4.340 -0.000 0.000 0.210 68 L C 2.477 179.303 176.870 -0.074 0.000 1.076 68 L CA 1.260 56.028 54.840 -0.120 0.000 0.749 68 L CB -0.593 41.356 42.059 -0.183 0.000 0.893 68 L HN 0.281 nan 8.230 nan 0.000 0.432 69 I N -0.926 119.605 120.570 -0.065 0.000 2.226 69 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 69 I C 2.670 178.774 176.117 -0.021 0.000 1.100 69 I CA 0.950 62.227 61.300 -0.038 0.000 1.374 69 I CB -0.322 37.661 38.000 -0.029 0.000 1.057 69 I HN 0.365 nan 8.210 nan 0.000 0.413 70 Q N 0.633 120.424 119.800 -0.015 0.000 2.124 70 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 70 Q C 2.296 178.295 176.000 -0.002 0.000 0.977 70 Q CA 1.752 57.555 55.803 -0.001 0.000 0.850 70 Q CB -0.415 28.328 28.738 0.009 0.000 0.901 70 Q HN 0.553 nan 8.270 nan 0.000 0.429 71 A N -0.212 122.604 122.820 -0.007 0.000 2.235 71 A HA 0.278 4.598 4.320 -0.000 0.000 0.208 71 A C 1.354 178.930 177.584 -0.014 0.000 1.172 71 A CA 0.963 52.996 52.037 -0.006 0.000 0.786 71 A CB -0.323 18.675 19.000 -0.004 0.000 0.804 71 A HN 0.433 nan 8.150 nan 0.000 0.479 72 G N -2.113 106.677 108.800 -0.018 0.000 2.171 72 G HA2 0.006 3.966 3.960 -0.000 0.000 0.238 72 G HA3 0.006 3.966 3.960 -0.000 0.000 0.238 72 G C 0.737 175.620 174.900 -0.029 0.000 1.039 72 G CA 0.415 45.503 45.100 -0.020 0.000 0.759 72 G HN 1.441 nan 8.290 nan 0.000 0.501 73 A N -0.952 121.844 122.820 -0.040 0.000 2.275 73 A HA 0.738 5.058 4.320 -0.000 0.000 0.212 73 A C 1.700 179.254 177.584 -0.049 0.000 1.201 73 A CA 1.367 53.373 52.037 -0.051 0.000 0.843 73 A CB 0.148 19.104 19.000 -0.074 0.000 0.873 73 A HN 1.944 nan 8.150 nan 0.000 0.492 74 A N -0.538 122.257 122.820 -0.041 0.000 2.585 74 A HA 0.396 4.716 4.320 -0.000 0.000 0.281 74 A C 1.082 178.646 177.584 -0.033 0.000 0.945 74 A CA -0.137 51.877 52.037 -0.038 0.000 1.031 74 A CB -0.098 18.881 19.000 -0.035 0.000 1.221 74 A HN 0.307 nan 8.150 nan 0.000 0.496 75 K N -0.093 120.288 120.400 -0.032 0.000 2.089 75 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 75 K C 1.840 178.419 176.600 -0.035 0.000 1.048 75 K CA 1.736 58.007 56.287 -0.028 0.000 0.926 75 K CB -0.080 32.404 32.500 -0.026 0.000 0.714 75 K HN 0.495 nan 8.250 nan 0.000 0.448 76 G N 0.417 109.187 108.800 -0.049 0.000 2.744 76 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.211 76 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.211 76 G C 0.486 175.342 174.900 -0.073 0.000 1.143 76 G CA 0.095 45.157 45.100 -0.063 0.000 0.788 76 G HN 0.088 nan 8.290 nan 0.000 0.534 77 M N -0.016 119.548 119.600 -0.060 0.000 2.654 77 M HA 0.307 4.787 4.480 -0.000 0.000 0.310 77 M C -0.162 176.139 176.300 0.002 0.000 1.211 77 M CA -0.431 54.840 55.300 -0.048 0.000 0.947 77 M CB 1.870 34.442 32.600 -0.046 0.000 1.647 77 M HN -0.235 nan 8.290 nan 0.000 0.481 78 T N 1.855 116.434 114.554 0.042 0.000 2.799 78 T HA 0.322 4.671 4.350 -0.000 0.000 0.296 78 T C -0.485 174.326 174.700 0.184 0.000 0.947 78 T CA -0.293 61.866 62.100 0.100 0.000 1.141 78 T CB -0.096 68.845 68.868 0.122 0.000 0.891 78 T HN 0.324 nan 8.240 nan 0.000 0.533 79 V N 3.786 123.784 119.914 0.140 0.000 2.495 79 V HA 0.665 4.785 4.120 -0.000 0.000 0.298 79 V C 0.086 176.281 176.094 0.170 0.000 1.031 79 V CA -0.425 61.967 62.300 0.153 0.000 0.871 79 V CB 2.018 33.882 31.823 0.069 0.000 0.988 79 V HN 0.975 nan 8.190 nan 0.000 0.432 80 S N 1.690 117.537 115.700 0.244 0.000 2.880 80 S HA 0.777 5.247 4.470 -0.000 0.000 0.308 80 S C -0.056 174.655 174.600 0.185 0.000 1.195 80 S CA -0.233 58.081 58.200 0.190 0.000 0.866 80 S CB 1.829 65.128 63.200 0.165 0.000 1.254 80 S HN 1.014 nan 8.310 nan 0.000 0.571 81 G N 0.522 109.410 108.800 0.146 0.000 2.356 81 G HA2 0.408 4.367 3.960 -0.000 0.000 0.322 81 G HA3 0.408 4.367 3.960 -0.000 0.000 0.322 81 G C 0.317 175.315 174.900 0.165 0.000 1.125 81 G CA -0.246 44.927 45.100 0.122 0.000 0.885 81 G HN 0.620 nan 8.290 nan 0.000 0.467 82 D N 1.571 122.056 120.400 0.142 0.000 2.106 82 D HA -0.064 4.576 4.640 -0.000 0.000 0.194 82 D C -1.071 175.300 176.300 0.117 0.000 0.988 82 D CA 1.307 55.394 54.000 0.145 0.000 0.845 82 D CB -0.450 40.404 40.800 0.090 0.000 0.990 82 D HN 0.364 nan 8.370 nan 0.000 0.448 83 P HA 0.569 nan 4.420 nan 0.000 0.294 83 P C -1.080 176.249 177.300 0.048 0.000 1.323 83 P CA -0.393 62.744 63.100 0.062 0.000 1.015 83 P CB 2.475 34.206 31.700 0.051 0.000 1.392 84 A N -0.055 122.789 122.820 0.040 0.000 2.334 84 A HA 0.325 4.645 4.320 -0.000 0.000 0.184 84 A C 0.537 178.138 177.584 0.028 0.000 1.594 84 A CA 0.694 52.752 52.037 0.034 0.000 1.162 84 A CB -0.207 18.814 19.000 0.035 0.000 1.426 84 A HN 0.530 nan 8.150 nan 0.000 0.494 85 S N -1.586 114.130 115.700 0.028 0.000 2.665 85 S HA 0.446 4.916 4.470 -0.000 0.000 0.226 85 S C 0.677 175.291 174.600 0.024 0.000 0.773 85 S CA 0.690 58.904 58.200 0.024 0.000 1.041 85 S CB -0.504 62.710 63.200 0.023 0.000 1.570 85 S HN 2.040 nan 8.310 nan 0.000 0.470 86 G N 0.888 109.704 108.800 0.026 0.000 2.350 86 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.298 86 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.298 86 G C -0.155 174.762 174.900 0.028 0.000 1.037 86 G CA 0.239 45.355 45.100 0.026 0.000 1.074 86 G HN 0.860 nan 8.290 nan 0.000 0.511 87 S N -0.251 115.469 115.700 0.032 0.000 2.519 87 S HA 0.790 5.260 4.470 -0.000 0.000 0.309 87 S C 0.549 175.171 174.600 0.036 0.000 1.100 87 S CA 0.135 58.352 58.200 0.029 0.000 1.059 87 S CB 1.625 64.839 63.200 0.024 0.000 1.008 87 S HN 1.552 nan 8.310 nan 0.000 0.478 88 A N 2.954 125.792 122.820 0.030 0.000 2.407 88 A HA 0.637 4.956 4.320 -0.000 0.000 0.248 88 A C 0.635 178.233 177.584 0.024 0.000 1.082 88 A CA -0.340 51.723 52.037 0.044 0.000 0.785 88 A CB 0.022 19.042 19.000 0.033 0.000 1.020 88 A HN 0.757 nan 8.150 nan 0.000 0.489 89 T N -0.398 114.196 114.554 0.067 0.000 2.940 89 T HA 0.657 5.007 4.350 -0.000 0.000 0.288 89 T C -0.599 174.020 174.700 -0.135 0.000 1.033 89 T CA -0.705 61.363 62.100 -0.054 0.000 1.033 89 T CB 1.161 70.054 68.868 0.042 0.000 1.079 89 T HN 0.553 nan 8.240 nan 0.000 0.496 90 L N 1.130 122.088 121.223 -0.442 0.000 2.346 90 L HA 0.800 5.140 4.340 -0.000 0.000 0.274 90 L C -1.859 174.612 176.870 -0.665 0.000 1.007 90 L CA -0.653 53.993 54.840 -0.322 0.000 0.818 90 L CB 1.452 43.405 42.059 -0.176 0.000 1.284 90 L HN 0.846 nan 8.230 nan 0.000 0.424 91 W N 2.882 124.204 121.300 0.037 0.000 3.022 91 W HA 0.450 5.110 4.660 -0.000 0.000 0.335 91 W C -0.250 176.294 176.519 0.041 0.000 1.133 91 W CA -0.673 56.703 57.345 0.051 0.000 1.219 91 W CB 1.125 30.604 29.460 0.032 0.000 1.409 91 W HN 0.621 nan 8.180 nan 0.000 0.507 92 N N -0.375 118.500 118.700 0.292 0.000 2.364 92 N HA 0.212 4.952 4.740 -0.000 0.000 0.264 92 N C 0.717 176.216 175.510 -0.019 0.000 1.263 92 N CA -0.321 52.830 53.050 0.168 0.000 0.959 92 N CB 0.163 38.872 38.487 0.371 0.000 1.204 92 N HN 0.274 nan 8.380 nan 0.000 0.550 93 S N -1.540 113.913 115.700 -0.411 0.000 2.440 93 S HA -0.091 4.379 4.470 -0.000 0.000 0.240 93 S C 0.399 174.601 174.600 -0.663 0.000 1.014 93 S CA 0.801 58.577 58.200 -0.708 0.000 0.980 93 S CB -0.422 62.042 63.200 -1.226 0.000 0.775 93 S HN 0.590 nan 8.310 nan 0.000 0.499 94 W N 0.280 121.644 121.300 0.108 0.000 3.239 94 W HA 0.423 5.083 4.660 -0.000 0.000 0.348 94 W C 1.436 178.012 176.519 0.096 0.000 1.183 94 W CA 0.212 57.611 57.345 0.089 0.000 1.819 94 W CB -0.632 28.882 29.460 0.089 0.000 1.091 94 W HN 0.458 nan 8.180 nan 0.000 0.629 95 G N 0.677 109.626 108.800 0.248 0.000 2.157 95 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 95 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 95 G C 0.468 175.601 174.900 0.388 0.000 0.979 95 G CA -0.150 45.076 45.100 0.211 0.000 0.650 95 G HN 0.411 nan 8.290 nan 0.000 0.529 96 G N -0.613 108.461 108.800 0.456 0.000 2.377 96 G HA2 0.562 4.522 3.960 -0.000 0.000 0.299 96 G HA3 0.562 4.522 3.960 -0.000 0.000 0.299 96 G C 0.002 175.177 174.900 0.459 0.000 1.150 96 G CA 0.087 45.450 45.100 0.438 0.000 0.847 96 G HN 0.501 nan 8.290 nan 0.000 0.501 97 Q N 0.263 120.223 119.800 0.266 0.000 2.352 97 Q HA 0.339 4.679 4.340 -0.000 0.000 0.260 97 Q C -0.401 175.499 176.000 -0.165 0.000 0.976 97 Q CA 0.040 55.657 55.803 -0.309 0.000 0.881 97 Q CB 0.628 29.029 28.738 -0.563 0.000 1.235 97 Q HN 0.445 nan 8.270 nan 0.000 0.419 98 I N 3.683 124.097 120.570 -0.260 0.000 2.406 98 I HA 0.354 4.523 4.170 -0.000 0.000 0.290 98 I C -1.021 175.004 176.117 -0.154 0.000 0.999 98 I CA -0.872 60.382 61.300 -0.076 0.000 1.124 98 I CB 1.831 39.868 38.000 0.062 0.000 1.289 98 I HN 0.314 nan 8.210 nan 0.000 0.441 99 V N 6.930 126.791 119.914 -0.089 0.000 2.577 99 V HA 0.373 4.492 4.120 -0.000 0.000 0.303 99 V C -0.197 175.879 176.094 -0.030 0.000 1.042 99 V CA -0.747 61.498 62.300 -0.093 0.000 0.872 99 V CB 2.242 34.006 31.823 -0.098 0.000 0.998 99 V HN 0.363 nan 8.190 nan 0.000 0.423 100 V N 4.023 123.907 119.914 -0.049 0.000 2.407 100 V HA 0.871 4.990 4.120 -0.000 0.000 0.278 100 V C 0.384 176.450 176.094 -0.048 0.000 1.037 100 V CA -0.037 62.250 62.300 -0.022 0.000 0.900 100 V CB 1.353 33.100 31.823 -0.127 0.000 0.983 100 V HN 1.071 nan 8.190 nan 0.000 0.459 101 A N 7.536 130.382 122.820 0.044 0.000 2.515 101 A HA 0.940 5.260 4.320 -0.000 0.000 0.298 101 A C -2.985 174.677 177.584 0.131 0.000 1.059 101 A CA -1.753 50.309 52.037 0.043 0.000 0.698 101 A CB 2.198 21.220 19.000 0.037 0.000 1.289 101 A HN 0.572 nan 8.150 nan 0.000 0.404 102 P HA 0.108 nan 4.420 nan 0.000 0.271 102 P C -1.044 176.345 177.300 0.148 0.000 1.218 102 P CA 0.154 63.369 63.100 0.190 0.000 0.780 102 P CB 0.786 32.609 31.700 0.206 0.000 0.901 103 D N 2.306 122.794 120.400 0.146 0.000 2.441 103 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 103 D C -0.379 175.970 176.300 0.081 0.000 1.156 103 D CA 0.159 54.212 54.000 0.090 0.000 0.896 103 D CB -0.815 40.024 40.800 0.065 0.000 1.028 103 D HN 0.257 nan 8.370 nan 0.000 0.509 104 T N 2.183 116.779 114.554 0.070 0.000 1.910 104 T HA -0.133 4.216 4.350 -0.000 0.000 0.585 104 T C 0.215 174.961 174.700 0.076 0.000 0.906 104 T CA 0.670 62.808 62.100 0.063 0.000 3.110 104 T CB -0.949 67.947 68.868 0.046 0.000 1.812 104 T HN 0.542 nan 8.240 nan 0.000 0.387 105 A N 2.971 125.843 122.820 0.086 0.000 2.488 105 A HA 0.661 4.981 4.320 -0.000 0.000 0.249 105 A C 1.239 178.865 177.584 0.070 0.000 1.083 105 A CA 0.644 52.736 52.037 0.091 0.000 0.768 105 A CB -0.009 19.053 19.000 0.104 0.000 1.017 105 A HN 2.362 nan 8.150 nan 0.000 0.496 106 G N 0.319 109.160 108.800 0.069 0.000 2.479 106 G HA2 0.494 4.454 3.960 -0.000 0.000 0.686 106 G HA3 0.494 4.454 3.960 -0.000 0.000 0.686 106 G C 0.538 175.474 174.900 0.061 0.000 1.295 106 G CA 0.345 45.478 45.100 0.054 0.000 0.922 106 G HN 2.550 nan 8.290 nan 0.000 0.582 107 G N -1.880 106.947 108.800 0.045 0.000 2.870 107 G HA2 0.507 4.467 3.960 -0.000 0.000 0.216 107 G HA3 0.507 4.467 3.960 -0.000 0.000 0.216 107 G C 1.102 176.016 174.900 0.023 0.000 0.973 107 G CA 1.550 46.680 45.100 0.050 0.000 0.807 107 G HN 3.330 nan 8.290 nan 0.000 0.573 108 T N -2.495 112.054 114.554 -0.008 0.000 1.451 108 T HA 0.400 4.750 4.350 -0.000 0.000 0.669 108 T C 1.506 176.112 174.700 -0.157 0.000 0.957 108 T CA 1.260 63.324 62.100 -0.061 0.000 3.547 108 T CB -1.409 67.427 68.868 -0.055 0.000 2.038 108 T HN 2.907 nan 8.240 nan 0.000 0.411 109 G N 3.398 112.081 108.800 -0.195 0.000 2.447 109 G HA2 0.376 4.336 3.960 -0.000 0.000 0.220 109 G HA3 0.376 4.336 3.960 -0.000 0.000 0.220 109 G C -0.190 174.536 174.900 -0.290 0.000 1.261 109 G CA -0.194 44.658 45.100 -0.413 0.000 1.000 109 G HN 2.203 nan 8.290 nan 0.000 0.515 110 F N 0.247 120.198 119.950 0.002 0.000 2.613 110 F HA 0.209 4.736 4.527 0.000 0.000 0.373 110 F C 0.724 176.529 175.800 0.008 0.000 1.085 110 F CA -0.264 57.738 58.000 0.004 0.000 1.309 110 F CB 0.109 39.115 39.000 0.009 0.000 0.986 110 F HN 0.352 nan 8.300 nan 0.000 0.592 111 N N 3.490 122.341 118.700 0.251 0.000 2.408 111 N HA 0.077 4.817 4.740 -0.000 0.000 0.257 111 N C 0.152 175.763 175.510 0.169 0.000 1.064 111 N CA -0.279 52.872 53.050 0.169 0.000 0.952 111 N CB 0.187 38.721 38.487 0.078 0.000 1.093 111 N HN 0.589 nan 8.380 nan 0.000 0.490 112 N N 0.456 119.255 118.700 0.164 0.000 2.044 112 N HA -0.152 4.588 4.740 -0.000 0.000 0.206 112 N C 1.034 176.612 175.510 0.114 0.000 1.365 112 N CA 0.771 53.889 53.050 0.113 0.000 0.868 112 N CB 0.446 38.995 38.487 0.104 0.000 1.002 112 N HN 0.577 nan 8.380 nan 0.000 0.435 113 G N -1.387 107.459 108.800 0.077 0.000 2.630 113 G HA2 0.575 4.535 3.960 -0.000 0.000 0.223 113 G HA3 0.575 4.535 3.960 -0.000 0.000 0.223 113 G C -0.678 174.347 174.900 0.208 0.000 1.434 113 G CA -0.132 45.020 45.100 0.088 0.000 1.057 113 G HN 0.567 nan 8.290 nan 0.000 0.570 114 F N -2.363 117.659 119.950 0.120 0.000 2.715 114 F HA 0.775 5.301 4.527 -0.000 0.000 0.318 114 F C -0.384 175.511 175.800 0.158 0.000 1.141 114 F CA -0.834 57.233 58.000 0.112 0.000 0.950 114 F CB 1.509 40.559 39.000 0.084 0.000 1.374 114 F HN 0.707 nan 8.300 nan 0.000 0.477 115 T N -0.643 114.126 114.554 0.358 0.000 2.907 115 T HA 0.798 5.148 4.350 -0.000 0.000 0.292 115 T C -1.112 173.802 174.700 0.357 0.000 1.043 115 T CA -0.681 61.561 62.100 0.237 0.000 1.003 115 T CB 1.871 70.787 68.868 0.081 0.000 1.084 115 T HN 0.773 nan 8.240 nan 0.000 0.483 116 I N 2.073 122.830 120.570 0.313 0.000 2.410 116 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 116 I C -0.304 175.822 176.117 0.014 0.000 1.009 116 I CA -0.681 60.784 61.300 0.274 0.000 1.111 116 I CB 2.066 40.370 38.000 0.505 0.000 1.262 116 I HN 0.712 nan 8.210 nan 0.000 0.443 117 T N 3.416 117.942 114.554 -0.046 0.000 2.797 117 T HA 0.373 4.723 4.350 -0.000 0.000 0.279 117 T C -0.192 174.434 174.700 -0.123 0.000 0.991 117 T CA -0.442 61.560 62.100 -0.162 0.000 0.979 117 T CB 1.760 70.563 68.868 -0.109 0.000 0.943 117 T HN 0.530 nan 8.240 nan 0.000 0.444 118 T N 4.096 118.542 114.554 -0.180 0.000 2.841 118 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 118 T C -0.572 174.123 174.700 -0.008 0.000 0.991 118 T CA -0.860 61.223 62.100 -0.029 0.000 0.966 118 T CB 0.300 69.183 68.868 0.025 0.000 0.962 118 T HN 0.482 nan 8.240 nan 0.000 0.438 119 N N 2.973 121.708 118.700 0.059 0.000 2.476 119 N HA 0.359 5.099 4.740 -0.000 0.000 0.276 119 N C -0.207 175.374 175.510 0.117 0.000 1.204 119 N CA -0.610 52.477 53.050 0.062 0.000 0.974 119 N CB 0.949 39.472 38.487 0.060 0.000 1.204 119 N HN 0.697 nan 8.380 nan 0.000 0.543 120 K N -0.587 119.855 120.400 0.069 0.000 3.071 120 K HA -0.150 4.170 4.320 -0.000 0.000 0.262 120 K C -0.688 175.917 176.600 0.007 0.000 0.977 120 K CA 0.124 56.446 56.287 0.059 0.000 0.721 120 K CB -1.473 31.101 32.500 0.123 0.000 1.293 120 K HN 0.260 nan 8.250 nan 0.000 0.475 121 V N 1.000 120.875 119.914 -0.065 0.000 2.555 121 V HA 0.106 4.226 4.120 -0.000 0.000 0.286 121 V C -1.646 174.206 176.094 -0.404 0.000 1.044 121 V CA -1.384 60.747 62.300 -0.282 0.000 1.026 121 V CB 0.880 32.604 31.823 -0.165 0.000 0.981 121 V HN 0.078 nan 8.190 nan 0.000 0.480 122 P HA 0.085 nan 4.420 nan 0.000 0.270 122 P C 0.539 177.647 177.300 -0.321 0.000 1.223 122 P CA -0.164 62.642 63.100 -0.491 0.000 0.785 122 P CB 0.599 31.908 31.700 -0.652 0.000 0.923 123 Q N 2.005 121.692 119.800 -0.189 0.000 1.998 123 Q HA -0.243 4.097 4.340 -0.000 0.000 0.209 123 Q C 1.764 177.706 176.000 -0.098 0.000 1.002 123 Q CA 2.882 58.614 55.803 -0.117 0.000 0.858 123 Q CB -1.289 27.404 28.738 -0.076 0.000 0.932 123 Q HN 0.380 nan 8.270 nan 0.000 0.416 124 S N 0.348 115.997 115.700 -0.085 0.000 2.359 124 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 124 S C 1.982 176.564 174.600 -0.031 0.000 1.035 124 S CA 1.273 59.449 58.200 -0.040 0.000 1.018 124 S CB -0.936 62.257 63.200 -0.012 0.000 0.876 124 S HN 0.632 nan 8.310 nan 0.000 0.448 125 A N 0.582 123.351 122.820 -0.086 0.000 1.883 125 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 125 A C 2.465 180.044 177.584 -0.008 0.000 1.186 125 A CA 1.757 53.774 52.037 -0.033 0.000 0.624 125 A CB -1.535 17.283 19.000 -0.304 0.000 0.822 125 A HN 0.645 nan 8.150 nan 0.000 0.444 126 c N -0.755 117.792 118.600 -0.087 0.000 2.393 126 c HA -0.135 4.435 4.570 -0.000 0.000 0.276 126 c C 2.680 176.779 174.090 0.015 0.000 1.215 126 c CA 1.591 57.901 56.329 -0.032 0.000 1.743 126 c CB -1.488 40.980 42.510 -0.070 0.000 2.044 126 c HN 0.439 nan 8.230 nan 0.000 0.464 127 V N 1.116 121.030 119.914 0.000 0.000 2.255 127 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 127 V C 2.684 178.797 176.094 0.030 0.000 1.051 127 V CA 2.613 64.919 62.300 0.010 0.000 1.018 127 V CB -1.099 30.724 31.823 0.000 0.000 0.641 127 V HN 0.659 nan 8.190 nan 0.000 0.445 128 S N 0.057 115.785 115.700 0.046 0.000 2.359 128 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 128 S C 1.896 176.549 174.600 0.090 0.000 1.035 128 S CA 1.901 60.140 58.200 0.066 0.000 1.018 128 S CB -0.395 62.857 63.200 0.086 0.000 0.876 128 S HN 0.505 nan 8.310 nan 0.000 0.448 129 I N 1.969 122.621 120.570 0.136 0.000 2.202 129 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 129 I C 2.794 179.004 176.117 0.155 0.000 1.091 129 I CA 1.361 62.774 61.300 0.189 0.000 1.368 129 I CB -0.633 37.558 38.000 0.318 0.000 1.058 129 I HN 0.379 nan 8.210 nan 0.000 0.410 130 S N 0.617 116.406 115.700 0.148 0.000 2.356 130 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 130 S C 2.151 176.778 174.600 0.045 0.000 1.032 130 S CA 1.865 60.143 58.200 0.131 0.000 1.005 130 S CB -1.395 61.847 63.200 0.071 0.000 0.867 130 S HN 0.588 nan 8.310 nan 0.000 0.449 131 T N -0.641 113.923 114.554 0.016 0.000 2.821 131 T HA 0.120 4.470 4.350 -0.000 0.000 0.267 131 T C 2.039 176.735 174.700 -0.006 0.000 1.046 131 T CA 1.176 63.268 62.100 -0.013 0.000 1.139 131 T CB -1.346 67.515 68.868 -0.012 0.000 0.871 131 T HN 0.504 nan 8.240 nan 0.000 0.454 132 G N 1.596 110.404 108.800 0.013 0.000 2.421 132 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 132 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 132 G C 1.630 176.517 174.900 -0.023 0.000 1.171 132 G CA 0.891 45.994 45.100 0.005 0.000 0.775 132 G HN 0.323 nan 8.290 nan 0.000 0.543 133 M N 1.194 120.766 119.600 -0.046 0.000 2.213 133 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 133 M C 2.704 178.957 176.300 -0.078 0.000 1.062 133 M CA 1.215 56.440 55.300 -0.125 0.000 1.105 133 M CB -0.999 31.429 32.600 -0.286 0.000 1.385 133 M HN 0.359 nan 8.290 nan 0.000 0.417 134 S N 0.181 115.854 115.700 -0.045 0.000 2.368 134 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 134 S C 2.049 176.625 174.600 -0.041 0.000 1.029 134 S CA 1.008 59.179 58.200 -0.048 0.000 0.988 134 S CB 0.058 63.224 63.200 -0.057 0.000 0.838 134 S HN 0.460 nan 8.310 nan 0.000 0.462 135 R N 0.735 121.215 120.500 -0.032 0.000 2.073 135 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 135 R C 2.621 178.908 176.300 -0.021 0.000 1.120 135 R CA 1.520 57.606 56.100 -0.023 0.000 0.967 135 R CB -0.511 29.779 30.300 -0.016 0.000 0.862 135 R HN 0.478 nan 8.270 nan 0.000 0.436 136 S N -0.142 115.543 115.700 -0.024 0.000 2.407 136 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 136 S C 1.734 176.326 174.600 -0.014 0.000 1.036 136 S CA 1.142 59.331 58.200 -0.017 0.000 1.013 136 S CB -0.538 62.649 63.200 -0.022 0.000 0.820 136 S HN 0.649 nan 8.310 nan 0.000 0.476 137 G N 0.569 109.353 108.800 -0.026 0.000 2.168 137 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 137 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 137 G C 0.715 175.604 174.900 -0.018 0.000 0.977 137 G CA 0.497 45.582 45.100 -0.024 0.000 0.659 137 G HN 0.869 nan 8.290 nan 0.000 0.533 138 G N -0.380 108.417 108.800 -0.004 0.000 2.683 138 G HA2 0.373 4.333 3.960 -0.000 0.000 0.213 138 G HA3 0.373 4.333 3.960 -0.000 0.000 0.213 138 G C 1.043 175.944 174.900 0.002 0.000 1.142 138 G CA 1.752 46.881 45.100 0.048 0.000 0.793 138 G HN 1.460 nan 8.290 nan 0.000 0.534 139 T N -2.546 111.907 114.554 -0.168 0.000 2.788 139 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 139 T C 0.898 175.447 174.700 -0.252 0.000 0.984 139 T CA 0.040 61.884 62.100 -0.427 0.000 0.972 139 T CB 1.704 70.319 68.868 -0.421 0.000 1.039 139 T HN -0.151 nan 8.240 nan 0.000 0.530 140 S N -0.109 115.415 115.700 -0.293 0.000 2.593 140 S HA 0.581 5.051 4.470 -0.000 0.000 0.236 140 S C 0.408 174.924 174.600 -0.139 0.000 0.991 140 S CA -0.118 57.980 58.200 -0.171 0.000 0.963 140 S CB 0.063 63.167 63.200 -0.160 0.000 0.865 140 S HN 1.311 nan 8.310 nan 0.000 0.488 141 G N 1.077 109.789 108.800 -0.146 0.000 2.386 141 G HA2 0.397 4.357 3.960 -0.000 0.000 0.302 141 G HA3 0.397 4.357 3.960 -0.000 0.000 0.302 141 G C -1.871 173.001 174.900 -0.047 0.000 1.629 141 G CA -0.858 44.196 45.100 -0.076 0.000 0.917 141 G HN 0.176 nan 8.290 nan 0.000 0.676 142 I N 0.886 121.474 120.570 0.030 0.000 2.534 142 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 142 I C -0.368 175.812 176.117 0.106 0.000 1.077 142 I CA -0.799 60.551 61.300 0.084 0.000 1.051 142 I CB 2.472 40.550 38.000 0.129 0.000 1.234 142 I HN 0.271 nan 8.210 nan 0.000 0.425 143 K N 7.101 127.487 120.400 -0.023 0.000 2.244 143 K HA 0.692 5.012 4.320 -0.000 0.000 0.260 143 K C -0.981 175.581 176.600 -0.064 0.000 0.951 143 K CA -0.605 55.652 56.287 -0.051 0.000 0.826 143 K CB 2.567 34.994 32.500 -0.121 0.000 1.108 143 K HN 0.477 nan 8.250 nan 0.000 0.433 144 I N 3.719 124.285 120.570 -0.007 0.000 2.420 144 I HA 0.119 4.289 4.170 -0.000 0.000 0.282 144 I C -0.071 176.018 176.117 -0.047 0.000 1.019 144 I CA -0.370 60.922 61.300 -0.015 0.000 1.130 144 I CB 0.831 38.873 38.000 0.071 0.000 1.262 144 I HN 0.852 nan 8.210 nan 0.000 0.454 145 N N 3.431 122.090 118.700 -0.070 0.000 1.170 145 N HA -0.242 4.498 4.740 -0.000 0.000 0.121 145 N C 1.172 176.638 175.510 -0.073 0.000 0.786 145 N CA 1.403 54.414 53.050 -0.065 0.000 0.876 145 N CB -0.781 37.677 38.487 -0.048 0.000 1.094 145 N HN 0.807 nan 8.380 nan 0.000 0.586 146 G N 0.048 108.808 108.800 -0.067 0.000 3.279 146 G HA2 0.091 4.051 3.960 -0.000 0.000 0.230 146 G HA3 0.091 4.051 3.960 -0.000 0.000 0.230 146 G C -0.508 174.330 174.900 -0.104 0.000 1.230 146 G CA 0.101 45.156 45.100 -0.075 0.000 0.891 146 G HN 0.369 nan 8.290 nan 0.000 0.518 147 N N 1.435 120.054 118.700 -0.135 0.000 2.511 147 N HA 0.106 4.846 4.740 -0.000 0.000 0.249 147 N C -1.364 173.940 175.510 -0.343 0.000 0.971 147 N CA -0.441 52.462 53.050 -0.244 0.000 0.938 147 N CB 1.534 39.881 38.487 -0.234 0.000 1.131 147 N HN -0.006 nan 8.380 nan 0.000 0.505 148 N N 1.566 120.079 118.700 -0.311 0.000 2.589 148 N HA 0.078 4.818 4.740 -0.000 0.000 0.232 148 N C -0.982 174.370 175.510 -0.263 0.000 1.015 148 N CA -0.349 52.560 53.050 -0.235 0.000 0.931 148 N CB -0.036 38.370 38.487 -0.135 0.000 1.150 148 N HN 0.381 nan 8.380 nan 0.000 0.512 149 H N 1.256 120.298 119.070 -0.046 0.000 3.045 149 H HA 0.061 4.617 4.556 -0.000 0.000 0.254 149 H C 1.417 176.718 175.328 -0.045 0.000 1.747 149 H CA 0.025 56.050 56.048 -0.039 0.000 1.444 149 H CB 0.111 29.855 29.762 -0.031 0.000 1.778 149 H HN 0.516 nan 8.280 nan 0.000 0.544 150 T N -1.896 112.669 114.554 0.018 0.000 2.977 150 T HA -0.213 4.137 4.350 -0.000 0.000 0.271 150 T C 1.474 176.172 174.700 -0.003 0.000 1.105 150 T CA 1.164 63.259 62.100 -0.008 0.000 1.116 150 T CB 0.028 68.880 68.868 -0.026 0.000 0.878 150 T HN 0.592 nan 8.240 nan 0.000 0.509 151 D N 1.327 121.739 120.400 0.021 0.000 2.349 151 D HA 0.303 4.942 4.640 -0.000 0.000 0.224 151 D C 1.309 177.607 176.300 -0.003 0.000 1.029 151 D CA 0.538 54.542 54.000 0.006 0.000 0.879 151 D CB -0.623 40.186 40.800 0.014 0.000 0.906 151 D HN 0.656 nan 8.370 nan 0.000 0.528 152 A N -0.301 122.524 122.820 0.007 0.000 2.847 152 A HA -0.289 4.031 4.320 -0.000 0.000 0.263 152 A C 0.515 178.079 177.584 -0.033 0.000 1.391 152 A CA 1.282 53.308 52.037 -0.017 0.000 0.866 152 A CB -2.517 16.454 19.000 -0.049 0.000 1.057 152 A HN 0.461 nan 8.150 nan 0.000 0.673 153 K N 0.237 120.618 120.400 -0.032 0.000 2.339 153 K HA 0.611 4.930 4.320 -0.000 0.000 0.264 153 K C -1.084 175.418 176.600 -0.164 0.000 0.986 153 K CA -0.412 55.835 56.287 -0.067 0.000 0.866 153 K CB 1.404 33.881 32.500 -0.038 0.000 1.103 153 K HN 0.318 nan 8.250 nan 0.000 0.441 154 V N 4.019 123.815 119.914 -0.196 0.000 2.482 154 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 154 V C -0.054 175.943 176.094 -0.162 0.000 1.026 154 V CA -0.831 61.281 62.300 -0.313 0.000 0.856 154 V CB 1.636 33.245 31.823 -0.356 0.000 1.001 154 V HN 0.983 nan 8.190 nan 0.000 0.424 155 T N 1.787 116.262 114.554 -0.131 0.000 2.902 155 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 155 T C 1.367 176.033 174.700 -0.057 0.000 0.992 155 T CA 0.103 62.160 62.100 -0.071 0.000 1.015 155 T CB 1.942 70.781 68.868 -0.047 0.000 1.044 155 T HN 0.734 nan 8.240 nan 0.000 0.520 156 A N 0.431 123.230 122.820 -0.034 0.000 1.972 156 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 156 A C 2.135 179.708 177.584 -0.018 0.000 1.169 156 A CA 1.498 53.522 52.037 -0.022 0.000 0.635 156 A CB -1.005 17.988 19.000 -0.012 0.000 0.810 156 A HN 0.895 nan 8.150 nan 0.000 0.446 157 E N 0.066 120.256 120.200 -0.018 0.000 2.077 157 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 157 E C 1.774 178.370 176.600 -0.007 0.000 0.989 157 E CA 1.256 57.650 56.400 -0.010 0.000 0.800 157 E CB -0.330 29.365 29.700 -0.008 0.000 0.746 157 E HN 0.720 nan 8.360 nan 0.000 0.452 158 I N 0.245 120.806 120.570 -0.015 0.000 2.233 158 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 158 I C 2.274 178.395 176.117 0.006 0.000 1.093 158 I CA 0.967 62.268 61.300 0.002 0.000 1.380 158 I CB -0.302 37.686 38.000 -0.021 0.000 1.067 158 I HN 0.091 nan 8.210 nan 0.000 0.413 159 A N -0.183 122.623 122.820 -0.023 0.000 1.902 159 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 159 A C 2.482 180.065 177.584 -0.002 0.000 1.181 159 A CA 2.252 54.282 52.037 -0.011 0.000 0.623 159 A CB -0.902 18.084 19.000 -0.023 0.000 0.818 159 A HN 0.394 nan 8.150 nan 0.000 0.443 160 S N -0.879 114.817 115.700 -0.006 0.000 2.400 160 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 160 S C 2.266 176.864 174.600 -0.004 0.000 1.025 160 S CA 1.987 60.184 58.200 -0.006 0.000 0.993 160 S CB -0.373 62.824 63.200 -0.006 0.000 0.808 160 S HN 0.641 nan 8.310 nan 0.000 0.478 161 S N 0.337 116.038 115.700 0.003 0.000 2.371 161 S HA 0.049 4.519 4.470 -0.000 0.000 0.221 161 S C 1.757 176.360 174.600 0.006 0.000 1.036 161 S CA 0.937 59.140 58.200 0.004 0.000 0.965 161 S CB -0.422 62.784 63.200 0.009 0.000 0.845 161 S HN 0.673 nan 8.310 nan 0.000 0.475 162 E N 0.066 120.277 120.200 0.018 0.000 2.152 162 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 162 E C 0.297 176.898 176.600 0.002 0.000 0.983 162 E CA 0.340 56.752 56.400 0.020 0.000 0.818 162 E CB -0.099 29.638 29.700 0.063 0.000 0.758 162 E HN 0.410 nan 8.360 nan 0.000 0.467 163 c N 3.050 121.647 118.600 -0.004 0.000 2.627 163 c HA 0.112 4.681 4.570 -0.000 0.000 0.404 163 c C 1.123 175.196 174.090 -0.028 0.000 1.340 163 c CA -0.654 55.661 56.329 -0.022 0.000 1.758 163 c CB -0.842 41.651 42.510 -0.027 0.000 2.501 163 c HN 0.310 nan 8.230 nan 0.000 0.588 164 T N 1.502 116.035 114.554 -0.035 0.000 2.849 164 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 164 T C 0.276 174.951 174.700 -0.041 0.000 1.004 164 T CA -0.571 61.509 62.100 -0.033 0.000 1.021 164 T CB 0.960 69.809 68.868 -0.031 0.000 1.013 164 T HN 0.920 nan 8.240 nan 0.000 0.527 165 A N 1.753 124.553 122.820 -0.033 0.000 2.466 165 A HA 0.362 4.682 4.320 -0.000 0.000 0.238 165 A C 0.353 177.913 177.584 -0.041 0.000 1.074 165 A CA -0.587 51.429 52.037 -0.035 0.000 0.774 165 A CB -0.317 18.669 19.000 -0.024 0.000 1.015 165 A HN 0.890 nan 8.150 nan 0.000 0.498 166 D N 0.808 121.181 120.400 -0.046 0.000 2.357 166 D HA 0.122 4.762 4.640 -0.000 0.000 0.242 166 D C -0.385 175.899 176.300 -0.028 0.000 1.153 166 D CA 0.311 54.282 54.000 -0.048 0.000 0.918 166 D CB 0.370 41.139 40.800 -0.052 0.000 1.181 166 D HN 0.414 nan 8.370 nan 0.000 0.435 167 N N 0.612 119.300 118.700 -0.021 0.000 2.699 167 N HA 0.340 5.080 4.740 -0.000 0.000 0.232 167 N C 1.009 176.517 175.510 -0.004 0.000 1.027 167 N CA -0.084 52.960 53.050 -0.010 0.000 0.920 167 N CB 1.132 39.616 38.487 -0.005 0.000 1.148 167 N HN 0.649 nan 8.380 nan 0.000 0.509 168 G N 2.618 111.416 108.800 -0.003 0.000 2.574 168 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.301 168 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.301 168 G C 0.612 175.515 174.900 0.005 0.000 1.166 168 G CA -0.065 45.037 45.100 0.003 0.000 0.971 168 G HN 0.597 nan 8.290 nan 0.000 0.542 169 R N 0.901 121.410 120.500 0.015 0.000 2.359 169 R HA 0.264 4.604 4.340 -0.000 0.000 0.231 169 R C 0.061 176.378 176.300 0.028 0.000 0.913 169 R CA 0.625 56.741 56.100 0.026 0.000 1.075 169 R CB 0.366 30.690 30.300 0.040 0.000 1.087 169 R HN 0.347 nan 8.270 nan 0.000 0.515 170 T N 0.533 115.094 114.554 0.012 0.000 2.771 170 T HA 0.361 4.711 4.350 -0.000 0.000 0.281 170 T C 0.355 175.039 174.700 -0.028 0.000 0.982 170 T CA -0.544 61.563 62.100 0.011 0.000 0.978 170 T CB 1.976 70.857 68.868 0.022 0.000 0.930 170 T HN 0.222 nan 8.240 nan 0.000 0.447 171 G N 1.129 109.896 108.800 -0.056 0.000 2.483 171 G HA2 0.411 4.371 3.960 -0.000 0.000 0.248 171 G HA3 0.411 4.371 3.960 -0.000 0.000 0.248 171 G C 0.798 175.662 174.900 -0.059 0.000 1.248 171 G CA -0.444 44.588 45.100 -0.113 0.000 0.838 171 G HN 0.778 nan 8.290 nan 0.000 0.566 172 T N -1.584 112.929 114.554 -0.068 0.000 3.145 172 T HA 0.234 4.584 4.350 -0.000 0.000 0.281 172 T C 0.371 175.042 174.700 -0.048 0.000 1.003 172 T CA -0.582 61.493 62.100 -0.042 0.000 0.901 172 T CB 0.025 68.871 68.868 -0.036 0.000 1.112 172 T HN 0.336 nan 8.240 nan 0.000 0.535 173 N N 1.761 120.420 118.700 -0.068 0.000 2.456 173 N HA 0.436 5.176 4.740 -0.000 0.000 0.296 173 N C -1.040 174.432 175.510 -0.064 0.000 1.102 173 N CA -0.275 52.734 53.050 -0.068 0.000 0.924 173 N CB 1.926 40.364 38.487 -0.082 0.000 1.186 173 N HN 0.121 nan 8.380 nan 0.000 0.492 174 T N 1.846 116.357 114.554 -0.073 0.000 2.786 174 T HA 0.467 4.817 4.350 -0.000 0.000 0.283 174 T C 0.150 174.760 174.700 -0.151 0.000 0.992 174 T CA -0.491 61.553 62.100 -0.094 0.000 0.954 174 T CB 0.831 69.650 68.868 -0.081 0.000 0.934 174 T HN 0.150 nan 8.240 nan 0.000 0.440 175 L N 3.192 124.273 121.223 -0.236 0.000 2.334 175 L HA 0.812 5.152 4.340 -0.000 0.000 0.276 175 L C -0.688 175.795 176.870 -0.645 0.000 1.014 175 L CA -1.132 53.462 54.840 -0.410 0.000 0.815 175 L CB 1.892 43.681 42.059 -0.449 0.000 1.268 175 L HN 0.324 nan 8.230 nan 0.000 0.428 176 V N 2.263 121.765 119.914 -0.687 0.000 2.638 176 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 176 V C -1.003 174.695 176.094 -0.659 0.000 1.052 176 V CA -0.530 61.400 62.300 -0.616 0.000 0.885 176 V CB 1.851 33.506 31.823 -0.280 0.000 0.999 176 V HN 0.350 nan 8.190 nan 0.000 0.424 177 F N 2.621 122.501 119.950 -0.116 0.000 2.426 177 F HA 0.525 5.052 4.527 -0.000 0.000 0.348 177 F C 0.234 175.876 175.800 -0.264 0.000 1.124 177 F CA -1.073 56.805 58.000 -0.204 0.000 1.008 177 F CB 1.351 40.259 39.000 -0.154 0.000 1.139 177 F HN 0.481 nan 8.300 nan 0.000 0.452 178 N N 2.177 120.742 118.700 -0.226 0.000 2.456 178 N HA 0.455 5.195 4.740 -0.000 0.000 0.288 178 N C -1.705 173.457 175.510 -0.580 0.000 1.059 178 N CA -0.259 52.620 53.050 -0.286 0.000 0.946 178 N CB 0.750 39.128 38.487 -0.181 0.000 1.150 178 N HN 0.407 nan 8.380 nan 0.000 0.479 179 Y N 2.406 122.435 120.300 -0.451 0.000 2.499 179 Y HA 0.348 4.898 4.550 -0.000 0.000 0.347 179 Y C 1.060 176.700 175.900 -0.432 0.000 0.987 179 Y CA -0.654 57.104 58.100 -0.570 0.000 1.044 179 Y CB 1.668 39.415 38.460 -1.189 0.000 1.245 179 Y HN 0.630 nan 8.280 nan 0.000 0.461 180 N N 0.065 118.705 118.700 -0.099 0.000 3.586 180 N HA -0.262 4.478 4.740 -0.000 0.000 0.205 180 N C 0.212 175.658 175.510 -0.108 0.000 0.178 180 N CA 1.958 54.958 53.050 -0.084 0.000 2.824 180 N CB -1.305 37.158 38.487 -0.040 0.000 1.219 180 N HN 0.956 nan 8.380 nan 0.000 0.364 181 G N 0.000 108.741 108.800 -0.099 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 45.056 45.100 -0.074 0.000 0.502 181 G HN 0.000 nan 8.290 nan 0.000 0.925