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 1c6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.749 176.300 -0.918 0.000 1.140 1 M CA 0.000 54.753 55.300 -0.912 0.000 0.988 1 M CB 0.000 31.588 32.600 -1.687 0.000 1.302 2 N N 1.381 119.603 118.700 -0.797 0.000 3.106 2 N HA 0.447 5.186 4.740 -0.001 0.000 0.253 2 N C -0.148 175.187 175.510 -0.291 0.000 1.506 2 N CA -0.612 52.215 53.050 -0.372 0.000 0.876 2 N CB 0.239 38.685 38.487 -0.069 0.000 1.452 2 N HN 0.617 nan 8.380 nan 0.000 0.542 3 I N -0.300 120.217 120.570 -0.088 0.000 2.194 3 I HA -0.063 4.106 4.170 -0.001 0.000 0.246 3 I C 1.147 177.096 176.117 -0.280 0.000 1.093 3 I CA 1.557 62.745 61.300 -0.186 0.000 1.355 3 I CB -0.487 37.359 38.000 -0.257 0.000 1.046 3 I HN 0.597 nan 8.210 nan 0.000 0.413 4 F N 0.943 120.823 119.950 -0.117 0.000 2.113 4 F HA -0.144 4.383 4.527 -0.001 0.000 0.297 4 F C 2.524 178.372 175.800 0.080 0.000 1.103 4 F CA 1.829 59.819 58.000 -0.016 0.000 1.248 4 F CB -0.816 38.155 39.000 -0.048 0.000 0.999 4 F HN 0.107 nan 8.300 nan 0.000 0.475 5 E N -0.162 120.105 120.200 0.112 0.000 2.110 5 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 5 E C 2.205 178.748 176.600 -0.095 0.000 0.988 5 E CA 1.222 57.615 56.400 -0.013 0.000 0.804 5 E CB -0.291 29.322 29.700 -0.146 0.000 0.745 5 E HN 0.427 nan 8.360 nan 0.000 0.458 6 M N 0.713 120.176 119.600 -0.228 0.000 2.067 6 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 6 M C 2.128 178.352 176.300 -0.127 0.000 1.069 6 M CA 1.560 56.655 55.300 -0.342 0.000 1.117 6 M CB -0.015 32.336 32.600 -0.415 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.208 120.970 121.223 -0.076 0.000 2.201 7 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 7 L C 2.567 179.392 176.870 -0.074 0.000 1.105 7 L CA 0.874 55.667 54.840 -0.078 0.000 0.775 7 L CB -0.537 41.411 42.059 -0.184 0.000 0.913 7 L HN 0.339 nan 8.230 nan 0.000 0.440 8 R N 0.741 121.226 120.500 -0.025 0.000 2.115 8 R HA -0.116 4.223 4.340 -0.001 0.000 0.230 8 R C 1.929 178.196 176.300 -0.054 0.000 1.111 8 R CA 1.523 57.545 56.100 -0.130 0.000 0.976 8 R CB -0.407 29.866 30.300 -0.044 0.000 0.870 8 R HN 0.294 nan 8.270 nan 0.000 0.445 9 I N 0.140 120.719 120.570 0.016 0.000 2.277 9 I HA -0.175 3.994 4.170 -0.001 0.000 0.243 9 I C 1.340 177.509 176.117 0.085 0.000 1.094 9 I CA 1.302 62.643 61.300 0.069 0.000 1.393 9 I CB -0.211 37.891 38.000 0.169 0.000 1.078 9 I HN 0.148 nan 8.210 nan 0.000 0.417 10 D N 0.433 120.908 120.400 0.125 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.001 0.000 0.203 10 D C 2.049 178.401 176.300 0.087 0.000 0.969 10 D CA 1.021 55.099 54.000 0.130 0.000 0.842 10 D CB 0.008 40.918 40.800 0.183 0.000 0.957 10 D HN 0.298 nan 8.370 nan 0.000 0.484 11 E N -0.064 120.163 120.200 0.045 0.000 2.307 11 E HA 0.211 4.560 4.350 -0.001 0.000 0.195 11 E C 1.374 177.987 176.600 0.021 0.000 0.975 11 E CA 0.515 56.957 56.400 0.069 0.000 0.878 11 E CB 0.600 30.341 29.700 0.067 0.000 0.845 11 E HN 0.191 nan 8.360 nan 0.000 0.488 12 G N 1.445 110.222 108.800 -0.038 0.000 2.741 12 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.222 12 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.222 12 G C -1.039 173.804 174.900 -0.094 0.000 1.364 12 G CA -0.142 44.915 45.100 -0.072 0.000 0.866 12 G HN 0.178 nan 8.290 nan 0.000 0.555 13 L N -0.155 121.007 121.223 -0.102 0.000 2.476 13 L HA 0.857 5.197 4.340 -0.001 0.000 0.269 13 L C -0.268 176.550 176.870 -0.087 0.000 0.965 13 L CA -0.758 54.035 54.840 -0.077 0.000 0.845 13 L CB 1.732 43.748 42.059 -0.071 0.000 1.259 13 L HN 0.811 nan 8.230 nan 0.000 0.403 14 R N 5.305 125.775 120.500 -0.050 0.000 2.532 14 R HA 0.520 4.859 4.340 -0.001 0.000 0.297 14 R C 0.082 176.435 176.300 0.088 0.000 0.984 14 R CA -0.647 55.423 56.100 -0.050 0.000 0.884 14 R CB 1.874 32.008 30.300 -0.278 0.000 1.182 14 R HN 0.706 nan 8.270 nan 0.000 0.442 15 L N 1.831 123.089 121.223 0.058 0.000 2.592 15 L HA 0.202 4.542 4.340 -0.001 0.000 0.227 15 L C 0.223 177.146 176.870 0.089 0.000 1.127 15 L CA 0.644 55.526 54.840 0.071 0.000 0.884 15 L CB -0.148 41.934 42.059 0.038 0.000 1.065 15 L HN 0.299 nan 8.230 nan 0.000 0.457 16 K N 0.683 121.156 120.400 0.122 0.000 2.318 16 K HA 0.485 4.804 4.320 -0.001 0.000 0.249 16 K C -0.335 176.388 176.600 0.205 0.000 0.942 16 K CA -0.991 55.370 56.287 0.124 0.000 0.808 16 K CB 2.886 35.444 32.500 0.097 0.000 1.189 16 K HN -0.106 nan 8.250 nan 0.000 0.428 17 I N 2.915 123.572 120.570 0.146 0.000 2.845 17 I HA -0.145 4.024 4.170 -0.001 0.000 0.296 17 I C -0.027 176.249 176.117 0.265 0.000 1.216 17 I CA 0.578 61.969 61.300 0.150 0.000 1.438 17 I CB -0.333 37.691 38.000 0.039 0.000 1.342 17 I HN 0.554 nan 8.210 nan 0.000 0.577 18 Y N 4.089 124.493 120.300 0.172 0.000 2.677 18 Y HA 0.655 5.204 4.550 -0.001 0.000 0.334 18 Y C -1.168 174.839 175.900 0.179 0.000 1.154 18 Y CA -1.593 56.601 58.100 0.156 0.000 1.070 18 Y CB 0.925 39.441 38.460 0.093 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.475 19 K N 1.955 122.474 120.400 0.198 0.000 2.159 19 K HA 0.232 4.552 4.320 -0.001 0.000 0.266 19 K C -0.915 175.744 176.600 0.098 0.000 0.975 19 K CA -0.863 55.419 56.287 -0.010 0.000 0.865 19 K CB 1.254 33.696 32.500 -0.096 0.000 1.087 19 K HN 0.843 nan 8.250 nan 0.000 0.446 20 D N 0.434 120.819 120.400 -0.026 0.000 2.398 20 D HA -0.065 4.574 4.640 -0.001 0.000 0.264 20 D C 1.127 177.446 176.300 0.030 0.000 1.263 20 D CA -0.171 53.881 54.000 0.086 0.000 1.037 20 D CB 0.030 40.866 40.800 0.061 0.000 1.101 20 D HN 0.569 nan 8.370 nan 0.000 0.551 21 T N -2.930 111.653 114.554 0.049 0.000 2.929 21 T HA -0.129 4.221 4.350 -0.001 0.000 0.271 21 T C 1.028 175.682 174.700 -0.076 0.000 1.085 21 T CA 0.902 63.006 62.100 0.007 0.000 1.125 21 T CB -0.243 68.650 68.868 0.041 0.000 0.874 21 T HN 0.417 nan 8.240 nan 0.000 0.494 22 E N 0.984 121.081 120.200 -0.171 0.000 2.479 22 E HA 0.252 4.602 4.350 -0.001 0.000 0.193 22 E C 1.546 177.771 176.600 -0.625 0.000 1.049 22 E CA 0.507 56.680 56.400 -0.379 0.000 0.870 22 E CB 0.075 29.494 29.700 -0.469 0.000 0.944 22 E HN 0.738 nan 8.360 nan 0.000 0.492 23 G N 1.361 109.893 108.800 -0.447 0.000 2.132 23 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.228 23 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.228 23 G C -0.410 174.214 174.900 -0.460 0.000 1.000 23 G CA -0.109 44.756 45.100 -0.392 0.000 0.693 23 G HN 0.124 nan 8.290 nan 0.000 0.515 24 Y N -0.446 119.731 120.300 -0.204 0.000 2.361 24 Y HA 0.626 5.175 4.550 -0.001 0.000 0.332 24 Y C 0.687 176.437 175.900 -0.250 0.000 1.101 24 Y CA -2.215 55.739 58.100 -0.243 0.000 1.137 24 Y CB 0.566 38.950 38.460 -0.127 0.000 1.207 24 Y HN 0.168 nan 8.280 nan 0.000 0.463 25 Y N 1.626 121.979 120.300 0.087 0.000 2.632 25 Y HA 0.238 4.787 4.550 -0.001 0.000 0.329 25 Y C 0.720 176.538 175.900 -0.136 0.000 1.174 25 Y CA 0.204 58.276 58.100 -0.046 0.000 1.469 25 Y CB 0.048 38.501 38.460 -0.012 0.000 1.242 25 Y HN 0.512 nan 8.280 nan 0.000 0.540 26 T N 4.303 118.760 114.554 -0.161 0.000 2.841 26 T HA 0.742 5.091 4.350 -0.001 0.000 0.296 26 T C -1.260 173.221 174.700 -0.366 0.000 1.166 26 T CA -0.719 61.178 62.100 -0.338 0.000 1.007 26 T CB 2.167 70.645 68.868 -0.650 0.000 1.253 26 T HN 0.479 nan 8.240 nan 0.000 0.511 27 I N -0.632 119.895 120.570 -0.072 0.000 3.066 27 I HA 0.572 4.742 4.170 -0.001 0.000 0.307 27 I C 0.479 176.785 176.117 0.316 0.000 1.366 27 I CA 0.441 61.852 61.300 0.184 0.000 0.972 27 I CB 1.640 39.730 38.000 0.151 0.000 1.307 27 I HN 0.941 nan 8.210 nan 0.000 0.470 28 G N 4.301 113.290 108.800 0.314 0.000 2.531 28 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.274 28 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.274 28 G C -0.017 175.002 174.900 0.198 0.000 1.159 28 G CA 0.293 45.518 45.100 0.209 0.000 0.969 28 G HN 0.783 nan 8.290 nan 0.000 0.554 29 I N 2.776 123.418 120.570 0.120 0.000 2.261 29 I HA 0.458 4.628 4.170 -0.001 0.000 0.285 29 I C 1.504 177.772 176.117 0.252 0.000 1.113 29 I CA 0.892 62.181 61.300 -0.018 0.000 1.377 29 I CB -0.076 37.563 38.000 -0.602 0.000 1.530 29 I HN 1.806 nan 8.210 nan 0.000 0.607 30 G N 2.232 111.244 108.800 0.353 0.000 2.160 30 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.251 30 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.251 30 G C 0.195 175.254 174.900 0.266 0.000 1.008 30 G CA -0.039 45.299 45.100 0.397 0.000 0.724 30 G HN 0.722 nan 8.290 nan 0.000 0.514 31 H N -0.182 118.988 119.070 0.165 0.000 3.004 31 H HA 0.522 5.078 4.556 -0.001 0.000 0.267 31 H C 0.729 176.052 175.328 -0.009 0.000 1.165 31 H CA -0.740 55.345 56.048 0.063 0.000 1.450 31 H CB 0.280 30.104 29.762 0.103 0.000 1.488 31 H HN 0.393 nan 8.280 nan 0.000 0.478 32 L N 5.499 126.443 121.223 -0.465 0.000 2.462 32 L HA 0.059 4.399 4.340 -0.001 0.000 0.272 32 L C -0.157 176.518 176.870 -0.326 0.000 1.166 32 L CA 0.476 55.131 54.840 -0.309 0.000 0.880 32 L CB 0.323 42.235 42.059 -0.245 0.000 1.142 32 L HN 0.855 nan 8.230 nan 0.000 0.473 33 L N 3.183 124.345 121.223 -0.103 0.000 2.286 33 L HA 0.271 4.611 4.340 -0.001 0.000 0.203 33 L C 0.801 177.653 176.870 -0.031 0.000 1.068 33 L CA 0.695 55.527 54.840 -0.013 0.000 0.811 33 L CB -0.017 42.083 42.059 0.068 0.000 0.989 33 L HN 0.813 nan 8.230 nan 0.000 0.467 34 T N -1.817 112.722 114.554 -0.026 0.000 2.893 34 T HA 0.185 4.534 4.350 -0.001 0.000 0.337 34 T C -0.489 174.137 174.700 -0.124 0.000 1.587 34 T CA -0.650 61.417 62.100 -0.055 0.000 1.066 34 T CB 1.405 70.289 68.868 0.027 0.000 1.414 34 T HN -0.012 nan 8.240 nan 0.000 0.488 35 K N 1.101 121.341 120.400 -0.266 0.000 2.444 35 K HA 0.187 4.506 4.320 -0.001 0.000 0.193 35 K C 0.926 177.467 176.600 -0.098 0.000 1.024 35 K CA -0.042 55.946 56.287 -0.499 0.000 1.077 35 K CB 0.320 32.394 32.500 -0.709 0.000 0.833 35 K HN 0.479 nan 8.250 nan 0.000 0.517 36 S N 1.969 117.672 115.700 0.005 0.000 2.564 36 S HA 0.121 4.590 4.470 -0.001 0.000 0.278 36 S C -1.649 173.066 174.600 0.190 0.000 1.333 36 S CA -1.372 56.879 58.200 0.086 0.000 1.048 36 S CB 0.792 64.028 63.200 0.061 0.000 0.900 36 S HN -0.053 nan 8.310 nan 0.000 0.505 37 P HA 0.053 nan 4.420 nan 0.000 0.237 37 P C 0.241 177.723 177.300 0.302 0.000 1.178 37 P CA 0.273 63.479 63.100 0.177 0.000 0.766 37 P CB -0.102 31.660 31.700 0.103 0.000 0.876 38 S N 0.352 116.200 115.700 0.247 0.000 2.465 38 S HA 0.172 4.641 4.470 -0.001 0.000 0.279 38 S C 1.063 175.697 174.600 0.057 0.000 1.201 38 S CA -0.711 57.583 58.200 0.156 0.000 1.053 38 S CB 0.114 63.354 63.200 0.067 0.000 0.953 38 S HN -0.132 nan 8.310 nan 0.000 0.488 39 L N 6.133 127.312 121.223 -0.074 0.000 2.141 39 L HA 0.020 4.359 4.340 -0.001 0.000 0.209 39 L C 1.883 178.588 176.870 -0.275 0.000 1.094 39 L CA 1.758 56.325 54.840 -0.454 0.000 0.763 39 L CB -0.711 41.160 42.059 -0.314 0.000 0.908 39 L HN 0.665 nan 8.230 nan 0.000 0.437 40 N N 0.271 118.898 118.700 -0.123 0.000 2.120 40 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 40 N C 1.865 177.332 175.510 -0.072 0.000 1.024 40 N CA 1.559 54.561 53.050 -0.081 0.000 0.852 40 N CB -0.419 38.045 38.487 -0.037 0.000 1.003 40 N HN 0.514 nan 8.380 nan 0.000 0.424 41 A N 1.200 123.989 122.820 -0.050 0.000 1.908 41 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 41 A C 2.401 179.957 177.584 -0.047 0.000 1.181 41 A CA 2.089 54.110 52.037 -0.027 0.000 0.627 41 A CB -0.872 18.134 19.000 0.009 0.000 0.818 41 A HN 0.331 nan 8.150 nan 0.000 0.445 42 A N -0.342 122.415 122.820 -0.106 0.000 1.908 42 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 42 A C 2.119 179.642 177.584 -0.101 0.000 1.181 42 A CA 1.935 53.898 52.037 -0.123 0.000 0.627 42 A CB -0.462 18.322 19.000 -0.359 0.000 0.818 42 A HN 0.548 nan 8.150 nan 0.000 0.445 43 K N -0.536 119.788 120.400 -0.127 0.000 2.097 43 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 43 K C 2.462 179.036 176.600 -0.043 0.000 1.049 43 K CA 1.347 57.586 56.287 -0.079 0.000 0.933 43 K CB -0.177 32.275 32.500 -0.081 0.000 0.717 43 K HN 0.474 nan 8.250 nan 0.000 0.442 44 S N 0.833 116.509 115.700 -0.039 0.000 2.355 44 S HA -0.130 4.340 4.470 -0.001 0.000 0.222 44 S C 1.776 176.370 174.600 -0.009 0.000 1.031 44 S CA 1.080 59.267 58.200 -0.021 0.000 0.993 44 S CB -0.050 63.139 63.200 -0.018 0.000 0.859 44 S HN 0.192 nan 8.310 nan 0.000 0.453 45 E N 0.936 121.133 120.200 -0.005 0.000 2.110 45 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 45 E C 2.077 178.692 176.600 0.026 0.000 0.988 45 E CA 0.798 57.207 56.400 0.015 0.000 0.804 45 E CB -0.585 29.129 29.700 0.024 0.000 0.745 45 E HN 0.476 nan 8.360 nan 0.000 0.458 46 L N 1.902 123.134 121.223 0.015 0.000 2.046 46 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 46 L C 1.490 178.361 176.870 0.001 0.000 1.077 46 L CA 1.877 56.728 54.840 0.017 0.000 0.747 46 L CB -0.473 41.591 42.059 0.008 0.000 0.896 46 L HN -0.109 nan 8.230 nan 0.000 0.432 47 D N -0.203 120.194 120.400 -0.004 0.000 2.123 47 D HA -0.243 4.397 4.640 -0.001 0.000 0.196 47 D C 2.123 178.420 176.300 -0.005 0.000 0.992 47 D CA 1.572 55.569 54.000 -0.006 0.000 0.833 47 D CB -0.103 40.692 40.800 -0.008 0.000 0.954 47 D HN 0.424 nan 8.370 nan 0.000 0.455 48 K N 0.679 121.079 120.400 -0.001 0.000 2.057 48 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 48 K C 1.987 178.588 176.600 0.001 0.000 1.049 48 K CA 1.417 57.705 56.287 0.002 0.000 0.931 48 K CB -0.069 32.435 32.500 0.006 0.000 0.714 48 K HN 0.035 nan 8.250 nan 0.000 0.440 49 A N 1.060 123.881 122.820 0.001 0.000 1.898 49 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 49 A C 1.995 179.557 177.584 -0.038 0.000 1.181 49 A CA 1.312 53.337 52.037 -0.020 0.000 0.620 49 A CB -0.359 18.615 19.000 -0.043 0.000 0.819 49 A HN 0.324 nan 8.150 nan 0.000 0.442 50 I N -1.604 118.947 120.570 -0.031 0.000 2.703 50 I HA 0.103 4.273 4.170 -0.001 0.000 0.259 50 I C 1.803 177.912 176.117 -0.014 0.000 1.151 50 I CA 1.423 62.707 61.300 -0.026 0.000 1.470 50 I CB -1.469 36.519 38.000 -0.020 0.000 1.112 50 I HN 0.541 nan 8.210 nan 0.000 0.437 51 G N 2.705 111.498 108.800 -0.010 0.000 2.130 51 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 51 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 51 G C 0.331 175.227 174.900 -0.005 0.000 0.999 51 G CA 0.356 45.452 45.100 -0.007 0.000 0.686 51 G HN 0.594 nan 8.290 nan 0.000 0.515 52 R N -2.097 118.400 120.500 -0.006 0.000 2.741 52 R HA 0.495 4.834 4.340 -0.001 0.000 0.274 52 R C -1.273 175.024 176.300 -0.005 0.000 1.029 52 R CA -1.007 55.090 56.100 -0.005 0.000 0.880 52 R CB 0.141 30.439 30.300 -0.004 0.000 1.264 52 R HN 0.019 nan 8.270 nan 0.000 0.465 53 N N 0.482 119.180 118.700 -0.005 0.000 2.402 53 N HA 0.092 4.831 4.740 -0.001 0.000 0.252 53 N C 0.423 175.931 175.510 -0.005 0.000 1.118 53 N CA 0.210 53.256 53.050 -0.006 0.000 0.945 53 N CB 1.339 39.822 38.487 -0.005 0.000 1.147 53 N HN 0.660 nan 8.380 nan 0.000 0.495 54 T N -0.144 114.407 114.554 -0.005 0.000 3.037 54 T HA 0.060 4.409 4.350 -0.001 0.000 0.251 54 T C 0.841 175.540 174.700 -0.002 0.000 1.079 54 T CA -0.039 62.059 62.100 -0.002 0.000 1.067 54 T CB -0.158 68.710 68.868 -0.000 0.000 0.948 54 T HN 0.546 nan 8.240 nan 0.000 0.496 55 N N 1.027 119.723 118.700 -0.007 0.000 2.747 55 N HA -0.166 4.573 4.740 -0.001 0.000 0.249 55 N C 0.974 176.480 175.510 -0.007 0.000 1.107 55 N CA 1.465 54.510 53.050 -0.008 0.000 0.707 55 N CB -1.625 36.860 38.487 -0.004 0.000 1.054 55 N HN 1.157 nan 8.380 nan 0.000 0.555 56 G N -2.893 105.902 108.800 -0.009 0.000 2.162 56 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 56 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 56 G C -0.052 174.859 174.900 0.019 0.000 0.976 56 G CA 0.458 45.556 45.100 -0.004 0.000 0.655 56 G HN 0.976 nan 8.290 nan 0.000 0.533 57 V N 1.536 121.461 119.914 0.018 0.000 2.789 57 V HA 0.822 4.941 4.120 -0.001 0.000 0.311 57 V C 0.380 176.488 176.094 0.023 0.000 1.073 57 V CA -0.384 61.933 62.300 0.027 0.000 0.921 57 V CB 2.026 33.862 31.823 0.022 0.000 1.009 57 V HN 0.804 nan 8.190 nan 0.000 0.426 58 I N 0.615 121.203 120.570 0.030 0.000 3.042 58 I HA 0.892 5.061 4.170 -0.001 0.000 0.310 58 I C 0.111 176.242 176.117 0.024 0.000 1.117 58 I CA -0.571 60.743 61.300 0.024 0.000 1.003 58 I CB 2.599 40.614 38.000 0.026 0.000 1.228 58 I HN 0.673 nan 8.210 nan 0.000 0.443 59 T N -0.838 113.727 114.554 0.018 0.000 2.862 59 T HA 0.323 4.672 4.350 -0.001 0.000 0.276 59 T C 0.809 175.521 174.700 0.020 0.000 0.974 59 T CA -0.486 61.623 62.100 0.016 0.000 0.966 59 T CB 1.696 70.570 68.868 0.011 0.000 1.072 59 T HN 0.893 nan 8.240 nan 0.000 0.538 60 K N -0.006 120.404 120.400 0.017 0.000 2.063 60 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 60 K C 1.474 178.089 176.600 0.025 0.000 1.048 60 K CA 1.947 58.245 56.287 0.018 0.000 0.928 60 K CB -0.388 32.117 32.500 0.010 0.000 0.713 60 K HN 0.588 nan 8.250 nan 0.000 0.442 61 D N 0.632 121.044 120.400 0.019 0.000 2.144 61 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 61 D C 1.704 178.021 176.300 0.029 0.000 0.984 61 D CA 1.178 55.191 54.000 0.021 0.000 0.834 61 D CB -0.004 40.802 40.800 0.011 0.000 0.955 61 D HN 0.371 nan 8.370 nan 0.000 0.465 62 E N 0.398 120.612 120.200 0.023 0.000 2.072 62 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 62 E C 2.114 178.735 176.600 0.034 0.000 0.985 62 E CA 0.879 57.291 56.400 0.020 0.000 0.801 62 E CB -0.050 29.656 29.700 0.010 0.000 0.750 62 E HN 0.188 nan 8.360 nan 0.000 0.452 63 A N 1.559 124.407 122.820 0.047 0.000 1.908 63 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 63 A C 1.941 179.603 177.584 0.130 0.000 1.181 63 A CA 1.634 53.715 52.037 0.073 0.000 0.627 63 A CB -0.459 18.578 19.000 0.062 0.000 0.818 63 A HN 0.169 nan 8.150 nan 0.000 0.445 64 E N -0.729 119.545 120.200 0.124 0.000 2.110 64 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 64 E C 2.077 178.796 176.600 0.200 0.000 0.988 64 E CA 1.346 57.864 56.400 0.197 0.000 0.804 64 E CB -0.088 29.687 29.700 0.125 0.000 0.745 64 E HN 0.664 nan 8.360 nan 0.000 0.458 65 K N 0.857 121.325 120.400 0.114 0.000 2.026 65 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 65 K C 2.073 178.738 176.600 0.107 0.000 1.048 65 K CA 0.874 57.212 56.287 0.085 0.000 0.929 65 K CB -0.020 32.503 32.500 0.037 0.000 0.713 65 K HN 0.061 nan 8.250 nan 0.000 0.439 66 L N 0.179 121.457 121.223 0.091 0.000 2.042 66 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 66 L C 2.397 179.431 176.870 0.273 0.000 1.076 66 L CA 1.036 55.910 54.840 0.058 0.000 0.749 66 L CB -0.500 41.492 42.059 -0.112 0.000 0.893 66 L HN 0.243 nan 8.230 nan 0.000 0.432 67 F N 1.484 121.537 119.950 0.172 0.000 2.075 67 F HA -0.231 4.295 4.527 -0.001 0.000 0.297 67 F C 2.492 178.486 175.800 0.323 0.000 1.113 67 F CA 1.537 59.709 58.000 0.286 0.000 1.218 67 F CB -0.618 38.533 39.000 0.253 0.000 0.984 67 F HN 0.123 nan 8.300 nan 0.000 0.472 68 N N 0.477 119.317 118.700 0.234 0.000 2.104 68 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 68 N C 1.862 177.449 175.510 0.128 0.000 1.024 68 N CA 1.664 54.809 53.050 0.158 0.000 0.853 68 N CB -0.533 38.006 38.487 0.086 0.000 1.008 68 N HN 0.538 nan 8.380 nan 0.000 0.424 69 Q N 0.310 120.188 119.800 0.130 0.000 2.079 69 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 69 Q C 1.131 177.200 176.000 0.115 0.000 0.974 69 Q CA 1.015 56.879 55.803 0.101 0.000 0.840 69 Q CB 0.028 28.817 28.738 0.086 0.000 0.898 69 Q HN 0.314 nan 8.270 nan 0.000 0.430 70 D N -0.163 120.352 120.400 0.192 0.000 2.144 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 70 D C 1.929 178.349 176.300 0.200 0.000 0.978 70 D CA 0.819 54.943 54.000 0.207 0.000 0.833 70 D CB -0.030 40.983 40.800 0.355 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 1.183 121.171 119.914 0.123 0.000 2.307 71 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 71 V C 2.207 178.278 176.094 -0.039 0.000 1.045 71 V CA 1.576 63.847 62.300 -0.049 0.000 1.024 71 V CB -0.346 31.166 31.823 -0.517 0.000 0.651 71 V HN 0.129 nan 8.190 nan 0.000 0.449 72 D N 0.409 120.809 120.400 -0.001 0.000 2.123 72 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 72 D C 2.171 178.470 176.300 -0.001 0.000 0.992 72 D CA 1.771 55.777 54.000 0.010 0.000 0.833 72 D CB 0.026 40.850 40.800 0.041 0.000 0.954 72 D HN 0.390 nan 8.370 nan 0.000 0.455 73 A N 0.743 123.572 122.820 0.014 0.000 1.933 73 A HA -0.010 4.310 4.320 -0.001 0.000 0.218 73 A C 2.402 179.973 177.584 -0.022 0.000 1.175 73 A CA 2.283 54.319 52.037 -0.002 0.000 0.628 73 A CB -0.751 18.254 19.000 0.007 0.000 0.814 73 A HN 0.311 nan 8.150 nan 0.000 0.444 74 A N -0.452 122.365 122.820 -0.005 0.000 1.877 74 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 74 A C 2.234 179.775 177.584 -0.073 0.000 1.186 74 A CA 1.854 53.883 52.037 -0.012 0.000 0.620 74 A CB -1.008 18.037 19.000 0.076 0.000 0.822 74 A HN 0.404 nan 8.150 nan 0.000 0.443 75 V N 0.337 120.199 119.914 -0.086 0.000 2.295 75 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 75 V C 2.729 178.719 176.094 -0.174 0.000 1.049 75 V CA 2.083 64.286 62.300 -0.160 0.000 1.024 75 V CB -0.853 30.909 31.823 -0.102 0.000 0.648 75 V HN 0.448 nan 8.190 nan 0.000 0.447 76 R N 0.623 121.064 120.500 -0.098 0.000 2.096 76 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 76 R C 2.443 178.690 176.300 -0.090 0.000 1.127 76 R CA 1.493 57.544 56.100 -0.081 0.000 0.968 76 R CB -1.484 28.790 30.300 -0.043 0.000 0.861 76 R HN 0.581 nan 8.270 nan 0.000 0.440 77 G N 1.081 109.829 108.800 -0.087 0.000 2.418 77 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 77 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 77 G C 1.658 176.496 174.900 -0.103 0.000 1.158 77 G CA 0.508 45.561 45.100 -0.079 0.000 0.771 77 G HN 0.231 nan 8.290 nan 0.000 0.545 78 I N 0.544 121.018 120.570 -0.160 0.000 2.142 78 I HA -0.155 4.015 4.170 -0.001 0.000 0.240 78 I C 2.618 178.618 176.117 -0.196 0.000 1.078 78 I CA 0.883 62.055 61.300 -0.213 0.000 1.343 78 I CB -0.194 37.542 38.000 -0.441 0.000 1.046 78 I HN 0.124 nan 8.210 nan 0.000 0.405 79 L N -0.065 121.026 121.223 -0.220 0.000 2.265 79 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 79 L C 2.362 179.191 176.870 -0.068 0.000 1.117 79 L CA 1.076 55.837 54.840 -0.133 0.000 0.782 79 L CB -0.560 41.432 42.059 -0.111 0.000 0.914 79 L HN 0.187 nan 8.230 nan 0.000 0.441 80 R N -0.617 119.843 120.500 -0.066 0.000 2.254 80 R HA 0.052 4.392 4.340 -0.001 0.000 0.195 80 R C 0.832 177.113 176.300 -0.031 0.000 0.957 80 R CA -0.089 55.987 56.100 -0.040 0.000 1.024 80 R CB 0.005 30.283 30.300 -0.037 0.000 0.952 80 R HN 0.187 nan 8.270 nan 0.000 0.484 81 N N 0.765 119.442 118.700 -0.038 0.000 2.422 81 N HA 0.076 4.816 4.740 -0.001 0.000 0.264 81 N C 0.431 175.935 175.510 -0.010 0.000 1.063 81 N CA 0.072 53.108 53.050 -0.023 0.000 0.959 81 N CB 1.651 40.121 38.487 -0.028 0.000 1.087 81 N HN 0.074 nan 8.380 nan 0.000 0.483 82 A N 4.653 127.471 122.820 -0.003 0.000 2.070 82 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 82 A C 1.913 179.504 177.584 0.012 0.000 1.159 82 A CA 1.156 53.196 52.037 0.005 0.000 0.656 82 A CB -0.040 18.962 19.000 0.004 0.000 0.800 82 A HN 0.618 nan 8.150 nan 0.000 0.453 83 K N -0.622 119.784 120.400 0.011 0.000 2.211 83 K HA 0.213 4.532 4.320 -0.001 0.000 0.201 83 K C 1.740 178.356 176.600 0.027 0.000 1.052 83 K CA 0.640 56.938 56.287 0.018 0.000 0.973 83 K CB -0.277 32.234 32.500 0.017 0.000 0.766 83 K HN 0.552 nan 8.250 nan 0.000 0.466 84 L N 0.427 121.664 121.223 0.023 0.000 2.145 84 L HA 0.019 4.359 4.340 -0.001 0.000 0.201 84 L C 2.554 179.469 176.870 0.075 0.000 1.075 84 L CA 0.722 55.585 54.840 0.039 0.000 0.773 84 L CB -0.383 41.679 42.059 0.004 0.000 0.936 84 L HN 0.063 nan 8.230 nan 0.000 0.451 85 K N 0.630 121.058 120.400 0.047 0.000 2.044 85 K HA -0.193 4.126 4.320 -0.001 0.000 0.210 85 K C -0.579 176.104 176.600 0.138 0.000 1.049 85 K CA 1.884 58.221 56.287 0.083 0.000 0.927 85 K CB -0.810 31.712 32.500 0.037 0.000 0.713 85 K HN 0.182 nan 8.250 nan 0.000 0.443 86 P HA -0.111 nan 4.420 nan 0.000 0.218 86 P C 1.439 178.793 177.300 0.090 0.000 1.149 86 P CA 0.986 64.133 63.100 0.078 0.000 0.817 86 P CB -0.005 31.723 31.700 0.047 0.000 0.785 87 V N -1.062 118.914 119.914 0.103 0.000 2.307 87 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 87 V C 2.505 178.681 176.094 0.137 0.000 1.045 87 V CA 1.679 64.040 62.300 0.103 0.000 1.024 87 V CB -1.588 30.287 31.823 0.087 0.000 0.651 87 V HN -0.012 nan 8.190 nan 0.000 0.449 88 Y N 1.591 121.922 120.300 0.052 0.000 2.128 88 Y HA -0.262 4.287 4.550 -0.003 0.000 0.284 88 Y C 2.329 178.261 175.900 0.055 0.000 1.154 88 Y CA 2.123 60.259 58.100 0.060 0.000 1.149 88 Y CB -0.310 38.175 38.460 0.041 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.791 119.702 120.400 0.155 0.000 2.218 89 D HA -0.149 4.490 4.640 -0.001 0.000 0.204 89 D C 2.371 178.673 176.300 0.003 0.000 0.976 89 D CA 1.467 55.507 54.000 0.066 0.000 0.853 89 D CB -0.386 40.480 40.800 0.109 0.000 0.939 89 D HN 0.492 nan 8.370 nan 0.000 0.481 90 S N -0.595 115.119 115.700 0.023 0.000 2.489 90 S HA 0.001 4.470 4.470 -0.001 0.000 0.228 90 S C 1.026 175.649 174.600 0.038 0.000 0.995 90 S CA -0.061 58.157 58.200 0.030 0.000 0.934 90 S CB -0.176 63.049 63.200 0.042 0.000 0.771 90 S HN 0.101 nan 8.310 nan 0.000 0.522 91 L N 2.872 124.091 121.223 -0.007 0.000 2.439 91 L HA 0.350 4.689 4.340 -0.001 0.000 0.261 91 L C 0.560 177.389 176.870 -0.068 0.000 1.153 91 L CA -0.893 53.951 54.840 0.006 0.000 0.808 91 L CB 0.418 42.448 42.059 -0.049 0.000 1.126 91 L HN 0.396 nan 8.230 nan 0.000 0.460 92 D N 0.935 121.303 120.400 -0.054 0.000 2.377 92 D HA 0.103 4.743 4.640 -0.001 0.000 0.245 92 D C 0.746 176.954 176.300 -0.154 0.000 1.196 92 D CA -0.160 53.784 54.000 -0.092 0.000 0.962 92 D CB 1.387 42.128 40.800 -0.099 0.000 1.127 92 D HN 0.571 nan 8.370 nan 0.000 0.471 93 A N 0.890 123.635 122.820 -0.124 0.000 1.883 93 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 93 A C 2.382 179.870 177.584 -0.161 0.000 1.186 93 A CA 1.759 53.730 52.037 -0.110 0.000 0.624 93 A CB -0.991 17.990 19.000 -0.031 0.000 0.822 93 A HN 0.454 nan 8.150 nan 0.000 0.444 94 V N -0.078 119.681 119.914 -0.258 0.000 2.295 94 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 94 V C 2.644 178.415 176.094 -0.539 0.000 1.049 94 V CA 2.345 64.325 62.300 -0.534 0.000 1.024 94 V CB -0.833 30.551 31.823 -0.731 0.000 0.648 94 V HN 0.535 nan 8.190 nan 0.000 0.447 95 R N -0.381 119.873 120.500 -0.410 0.000 2.115 95 R HA -0.095 4.245 4.340 -0.001 0.000 0.230 95 R C 2.515 178.662 176.300 -0.255 0.000 1.111 95 R CA 1.199 57.089 56.100 -0.351 0.000 0.976 95 R CB -0.330 29.857 30.300 -0.189 0.000 0.870 95 R HN 0.479 nan 8.270 nan 0.000 0.445 96 R N 0.327 120.691 120.500 -0.227 0.000 2.127 96 R HA -0.097 4.243 4.340 -0.001 0.000 0.238 96 R C 2.286 178.553 176.300 -0.056 0.000 1.134 96 R CA 1.336 57.315 56.100 -0.202 0.000 0.975 96 R CB -0.328 29.731 30.300 -0.402 0.000 0.865 96 R HN 0.206 nan 8.270 nan 0.000 0.447 97 A N 1.181 123.927 122.820 -0.124 0.000 1.933 97 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 97 A C 2.360 179.849 177.584 -0.157 0.000 1.175 97 A CA 1.638 53.636 52.037 -0.065 0.000 0.628 97 A CB -0.579 18.469 19.000 0.081 0.000 0.814 97 A HN 0.397 nan 8.150 nan 0.000 0.444 98 A N -0.125 122.464 122.820 -0.386 0.000 1.902 98 A HA 0.153 4.472 4.320 -0.001 0.000 0.217 98 A C 2.489 179.866 177.584 -0.344 0.000 1.181 98 A CA 2.067 53.734 52.037 -0.616 0.000 0.623 98 A CB -0.953 17.112 19.000 -1.558 0.000 0.818 98 A HN 1.042 nan 8.150 nan 0.000 0.443 99 A N -0.118 122.653 122.820 -0.083 0.000 1.930 99 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 99 A C 2.088 179.749 177.584 0.129 0.000 1.175 99 A CA 1.438 53.625 52.037 0.250 0.000 0.627 99 A CB -0.587 18.647 19.000 0.390 0.000 0.815 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 I N 0.011 120.642 120.570 0.101 0.000 2.226 100 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 100 I C 2.495 178.647 176.117 0.058 0.000 1.100 100 I CA 1.314 62.652 61.300 0.063 0.000 1.374 100 I CB -0.489 37.530 38.000 0.032 0.000 1.057 100 I HN 0.402 nan 8.210 nan 0.000 0.413 101 N N 1.471 120.181 118.700 0.017 0.000 2.061 101 N HA -0.221 4.518 4.740 -0.001 0.000 0.193 101 N C 1.956 177.536 175.510 0.116 0.000 1.030 101 N CA 1.926 55.008 53.050 0.052 0.000 0.856 101 N CB -0.129 38.382 38.487 0.039 0.000 1.023 101 N HN 0.293 nan 8.380 nan 0.000 0.424 102 M N -0.095 119.527 119.600 0.037 0.000 2.117 102 M HA -0.133 4.347 4.480 -0.001 0.000 0.262 102 M C 2.250 178.503 176.300 -0.077 0.000 1.065 102 M CA 1.078 56.315 55.300 -0.104 0.000 1.114 102 M CB -0.185 32.229 32.600 -0.310 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.152 119.752 119.914 -0.016 0.000 2.407 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 103 V C 2.102 178.230 176.094 0.055 0.000 1.055 103 V CA 1.821 64.115 62.300 -0.009 0.000 1.049 103 V CB -0.746 31.069 31.823 -0.012 0.000 0.662 103 V HN 0.373 nan 8.190 nan 0.000 0.455 104 F N 0.562 120.497 119.950 -0.025 0.000 2.134 104 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 104 F C 2.570 178.388 175.800 0.031 0.000 1.097 104 F CA 2.388 60.396 58.000 0.013 0.000 1.264 104 F CB -0.149 38.879 39.000 0.046 0.000 1.001 104 F HN 0.134 nan 8.300 nan 0.000 0.479 105 Q N 0.047 120.020 119.800 0.289 0.000 2.049 105 Q HA -0.177 4.163 4.340 -0.001 0.000 0.198 105 Q C 2.002 178.048 176.000 0.076 0.000 0.971 105 Q CA 1.911 57.843 55.803 0.214 0.000 0.833 105 Q CB -0.102 28.792 28.738 0.261 0.000 0.896 105 Q HN 0.613 nan 8.270 nan 0.000 0.434 106 M N -2.123 117.481 119.600 0.007 0.000 2.313 106 M HA 0.383 4.862 4.480 -0.001 0.000 0.273 106 M C 0.276 176.558 176.300 -0.030 0.000 1.049 106 M CA 0.582 55.875 55.300 -0.012 0.000 1.004 106 M CB 1.369 33.934 32.600 -0.059 0.000 1.461 106 M HN 0.128 nan 8.290 nan 0.000 0.514 107 G N 2.171 110.941 108.800 -0.050 0.000 2.716 107 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.686 107 G C -0.087 174.786 174.900 -0.047 0.000 1.337 107 G CA 0.105 45.173 45.100 -0.053 0.000 0.829 107 G HN 0.640 nan 8.290 nan 0.000 0.599 108 E N -0.258 119.916 120.200 -0.044 0.000 2.085 108 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 108 E C 2.491 179.080 176.600 -0.019 0.000 0.994 108 E CA 2.361 58.739 56.400 -0.038 0.000 0.801 108 E CB -0.227 29.449 29.700 -0.040 0.000 0.743 108 E HN 0.686 nan 8.360 nan 0.000 0.453 109 T N -0.158 114.388 114.554 -0.013 0.000 2.622 109 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 109 T C 1.846 176.566 174.700 0.033 0.000 1.047 109 T CA 1.307 63.410 62.100 0.005 0.000 1.159 109 T CB -0.982 67.885 68.868 -0.001 0.000 0.863 109 T HN 0.417 nan 8.240 nan 0.000 0.422 110 G N 1.156 109.978 108.800 0.036 0.000 2.446 110 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 110 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 110 G C 1.722 176.714 174.900 0.152 0.000 1.168 110 G CA 1.095 46.251 45.100 0.092 0.000 0.771 110 G HN 0.451 nan 8.290 nan 0.000 0.551 111 V N 1.449 121.368 119.914 0.008 0.000 2.427 111 V HA -0.045 4.075 4.120 -0.001 0.000 0.248 111 V C 3.258 179.391 176.094 0.065 0.000 1.051 111 V CA 1.744 63.990 62.300 -0.090 0.000 1.048 111 V CB -0.724 30.985 31.823 -0.190 0.000 0.666 111 V HN 0.470 nan 8.190 nan 0.000 0.456 112 A N 0.643 123.497 122.820 0.056 0.000 2.125 112 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 112 A C 2.198 179.845 177.584 0.106 0.000 1.156 112 A CA 1.467 53.542 52.037 0.064 0.000 0.671 112 A CB -0.790 18.228 19.000 0.030 0.000 0.794 112 A HN 0.555 nan 8.150 nan 0.000 0.459 113 G N -2.089 106.804 108.800 0.156 0.000 2.848 113 G HA2 0.169 4.128 3.960 -0.001 0.000 0.208 113 G HA3 0.169 4.128 3.960 -0.001 0.000 0.208 113 G C 0.211 175.170 174.900 0.098 0.000 1.152 113 G CA -0.087 45.078 45.100 0.107 0.000 0.789 113 G HN 0.350 nan 8.290 nan 0.000 0.531 114 F N 2.010 121.941 119.950 -0.033 0.000 2.752 114 F HA 0.246 4.772 4.527 -0.002 0.000 0.332 114 F C 1.939 177.719 175.800 -0.033 0.000 1.188 114 F CA -0.526 57.455 58.000 -0.032 0.000 1.296 114 F CB -0.232 38.733 39.000 -0.057 0.000 1.526 114 F HN -0.067 nan 8.300 nan 0.000 0.576 115 T N -0.513 114.089 114.554 0.080 0.000 2.624 115 T HA -0.267 4.083 4.350 -0.001 0.000 0.268 115 T C 2.040 176.758 174.700 0.030 0.000 1.041 115 T CA 1.894 64.020 62.100 0.043 0.000 1.159 115 T CB -0.082 68.792 68.868 0.011 0.000 0.863 115 T HN 0.345 nan 8.240 nan 0.000 0.434 116 N N 0.932 119.641 118.700 0.015 0.000 2.120 116 N HA -0.031 4.709 4.740 -0.001 0.000 0.188 116 N C 2.218 177.737 175.510 0.015 0.000 1.024 116 N CA 1.056 54.109 53.050 0.005 0.000 0.852 116 N CB -0.583 37.899 38.487 -0.009 0.000 1.003 116 N HN 0.271 nan 8.380 nan 0.000 0.424 117 S N 1.202 116.935 115.700 0.056 0.000 2.368 117 S HA 0.060 4.529 4.470 -0.001 0.000 0.224 117 S C 2.139 176.729 174.600 -0.017 0.000 1.029 117 S CA 0.486 58.713 58.200 0.045 0.000 0.988 117 S CB -0.181 63.099 63.200 0.134 0.000 0.838 117 S HN 0.233 nan 8.310 nan 0.000 0.462 118 L N 1.013 122.240 121.223 0.007 0.000 2.042 118 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 118 L C 2.752 179.609 176.870 -0.022 0.000 1.076 118 L CA 1.428 56.258 54.840 -0.017 0.000 0.749 118 L CB -0.461 41.609 42.059 0.019 0.000 0.893 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.144 120.635 120.500 -0.016 0.000 2.092 119 R HA -0.157 4.182 4.340 -0.001 0.000 0.231 119 R C 2.308 178.574 176.300 -0.058 0.000 1.119 119 R CA 1.377 57.459 56.100 -0.030 0.000 0.970 119 R CB -0.120 30.165 30.300 -0.025 0.000 0.864 119 R HN 0.278 nan 8.270 nan 0.000 0.440 120 M N 0.401 119.965 119.600 -0.060 0.000 2.117 120 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 120 M C 2.178 178.397 176.300 -0.135 0.000 1.065 120 M CA 1.532 56.776 55.300 -0.093 0.000 1.114 120 M CB -0.107 32.457 32.600 -0.060 0.000 1.361 120 M HN 0.185 nan 8.290 nan 0.000 0.408 121 L N -0.511 120.664 121.223 -0.080 0.000 2.046 121 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 121 L C 2.595 179.423 176.870 -0.071 0.000 1.077 121 L CA 1.448 56.278 54.840 -0.017 0.000 0.747 121 L CB -0.695 41.356 42.059 -0.014 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N 0.055 119.821 119.800 -0.056 0.000 2.135 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 122 Q C 2.054 177.980 176.000 -0.125 0.000 0.981 122 Q CA 1.581 57.354 55.803 -0.050 0.000 0.856 122 Q CB 0.057 28.780 28.738 -0.025 0.000 0.902 122 Q HN 0.508 nan 8.270 nan 0.000 0.425 123 Q N -0.310 119.383 119.800 -0.179 0.000 2.444 123 Q HA 0.004 4.343 4.340 -0.001 0.000 0.206 123 Q C -0.376 175.386 176.000 -0.397 0.000 0.948 123 Q CA 0.384 56.055 55.803 -0.220 0.000 0.946 123 Q CB 0.444 29.073 28.738 -0.183 0.000 1.027 123 Q HN 0.250 nan 8.270 nan 0.000 0.513 124 K N -0.068 119.918 120.400 -0.690 0.000 3.230 124 K HA -0.188 4.132 4.320 -0.001 0.000 0.285 124 K C -0.611 175.170 176.600 -1.366 0.000 1.196 124 K CA 0.512 55.912 56.287 -1.477 0.000 0.838 124 K CB -1.395 30.540 32.500 -0.941 0.000 1.262 124 K HN 0.213 nan 8.250 nan 0.000 0.492 125 R N 0.492 120.521 120.500 -0.784 0.000 3.171 125 R HA 0.115 4.454 4.340 -0.001 0.000 0.241 125 R C 0.773 176.943 176.300 -0.217 0.000 1.421 125 R CA -0.321 55.522 56.100 -0.428 0.000 1.444 125 R CB -0.192 29.970 30.300 -0.231 0.000 1.247 125 R HN 0.264 nan 8.270 nan 0.000 0.636 126 W N 0.868 122.170 121.300 0.003 0.000 2.333 126 W HA -0.204 4.456 4.660 0.000 0.000 0.316 126 W C 1.288 177.819 176.519 0.020 0.000 1.215 126 W CA 0.413 57.768 57.345 0.017 0.000 1.278 126 W CB -0.073 29.405 29.460 0.030 0.000 1.154 126 W HN 0.383 nan 8.180 nan 0.000 0.486 127 D N 0.253 120.792 120.400 0.232 0.000 2.117 127 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 127 D C 1.786 178.137 176.300 0.086 0.000 0.987 127 D CA 1.575 55.657 54.000 0.136 0.000 0.829 127 D CB -0.537 40.320 40.800 0.095 0.000 0.961 127 D HN 0.303 nan 8.370 nan 0.000 0.460 128 E N 0.437 120.668 120.200 0.051 0.000 2.106 128 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 128 E C 2.095 178.715 176.600 0.032 0.000 0.984 128 E CA 0.973 57.386 56.400 0.021 0.000 0.806 128 E CB -0.067 29.626 29.700 -0.013 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.458 129 A N 1.473 124.324 122.820 0.051 0.000 1.902 129 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 129 A C 2.390 180.022 177.584 0.081 0.000 1.181 129 A CA 1.668 53.736 52.037 0.052 0.000 0.623 129 A CB -0.659 18.387 19.000 0.076 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.745 122.144 122.820 0.116 0.000 1.933 130 A HA 0.029 4.348 4.320 -0.001 0.000 0.218 130 A C 2.223 179.843 177.584 0.061 0.000 1.175 130 A CA 1.707 53.818 52.037 0.123 0.000 0.628 130 A CB -0.792 18.290 19.000 0.137 0.000 0.814 130 A HN 0.360 nan 8.150 nan 0.000 0.444 131 V N 0.983 120.918 119.914 0.035 0.000 2.358 131 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 131 V C 2.478 178.565 176.094 -0.012 0.000 1.047 131 V CA 2.038 64.332 62.300 -0.010 0.000 1.035 131 V CB -0.815 31.005 31.823 -0.006 0.000 0.658 131 V HN 0.744 nan 8.190 nan 0.000 0.452 132 N N 0.164 118.878 118.700 0.022 0.000 2.244 132 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 132 N C 1.864 177.431 175.510 0.095 0.000 1.016 132 N CA 1.205 54.275 53.050 0.033 0.000 0.866 132 N CB -0.031 38.477 38.487 0.035 0.000 0.980 132 N HN 0.427 nan 8.380 nan 0.000 0.430 133 L N 0.729 122.047 121.223 0.159 0.000 2.131 133 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 133 L C 2.446 179.506 176.870 0.316 0.000 1.092 133 L CA 1.095 56.145 54.840 0.351 0.000 0.759 133 L CB -0.320 41.986 42.059 0.413 0.000 0.903 133 L HN 0.162 nan 8.230 nan 0.000 0.435 134 A N -0.585 122.241 122.820 0.009 0.000 2.119 134 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 134 A C 1.284 178.702 177.584 -0.277 0.000 1.153 134 A CA 0.597 52.387 52.037 -0.412 0.000 0.692 134 A CB -0.215 18.250 19.000 -0.892 0.000 0.799 134 A HN 0.243 nan 8.150 nan 0.000 0.458 135 K N 1.904 122.261 120.400 -0.072 0.000 2.480 135 K HA 0.226 4.545 4.320 -0.001 0.000 0.241 135 K C -0.581 176.046 176.600 0.045 0.000 1.261 135 K CA 0.268 56.541 56.287 -0.024 0.000 1.193 135 K CB -0.257 32.224 32.500 -0.031 0.000 1.598 135 K HN 0.509 nan 8.250 nan 0.000 0.278 136 S N -1.042 114.744 115.700 0.144 0.000 2.547 136 S HA 0.257 4.726 4.470 -0.001 0.000 0.270 136 S C 0.515 175.274 174.600 0.264 0.000 1.150 136 S CA -1.165 57.152 58.200 0.196 0.000 0.850 136 S CB 1.977 65.425 63.200 0.413 0.000 1.118 136 S HN 0.507 nan 8.310 nan 0.000 0.461 137 R N 0.022 120.652 120.500 0.217 0.000 2.096 137 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 137 R C 1.822 178.308 176.300 0.311 0.000 1.127 137 R CA 1.971 58.198 56.100 0.212 0.000 0.968 137 R CB -0.494 29.904 30.300 0.163 0.000 0.861 137 R HN 0.792 nan 8.270 nan 0.000 0.440 138 W N 0.838 122.270 121.300 0.220 0.000 2.302 138 W HA -0.322 4.338 4.660 0.000 0.000 0.320 138 W C 1.879 178.530 176.519 0.221 0.000 1.241 138 W CA 1.976 59.466 57.345 0.240 0.000 1.264 138 W CB -1.030 28.648 29.460 0.363 0.000 1.154 138 W HN 0.223 nan 8.180 nan 0.000 0.483 139 Y N 1.529 121.830 120.300 0.001 0.000 2.181 139 Y HA -0.221 4.329 4.550 -0.001 0.000 0.288 139 Y C 2.159 177.974 175.900 -0.141 0.000 1.146 139 Y CA 2.723 60.648 58.100 -0.292 0.000 1.164 139 Y CB -0.977 37.415 38.460 -0.114 0.000 0.982 139 Y HN 0.029 nan 8.280 nan 0.000 0.515 140 N N -0.619 118.138 118.700 0.094 0.000 2.244 140 N HA -0.161 4.578 4.740 -0.001 0.000 0.183 140 N C 1.642 177.107 175.510 -0.074 0.000 1.016 140 N CA 1.223 54.272 53.050 -0.002 0.000 0.866 140 N CB -0.044 38.508 38.487 0.108 0.000 0.980 140 N HN 0.352 nan 8.380 nan 0.000 0.430 141 Q N -0.482 119.302 119.800 -0.027 0.000 2.123 141 Q HA 0.054 4.393 4.340 -0.001 0.000 0.196 141 Q C 0.502 176.458 176.000 -0.073 0.000 0.958 141 Q CA 1.091 56.883 55.803 -0.020 0.000 0.841 141 Q CB -0.045 28.727 28.738 0.058 0.000 0.915 141 Q HN 0.423 nan 8.270 nan 0.000 0.455 142 T N -1.813 112.657 114.554 -0.139 0.000 3.504 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.286 142 T C -2.309 172.183 174.700 -0.346 0.000 1.530 142 T CA -1.560 60.441 62.100 -0.166 0.000 1.652 142 T CB 1.303 70.142 68.868 -0.048 0.000 0.895 142 T HN -0.104 nan 8.240 nan 0.000 0.674 143 P HA -0.107 nan 4.420 nan 0.000 0.215 143 P C 1.228 178.266 177.300 -0.437 0.000 1.153 143 P CA 1.170 63.876 63.100 -0.657 0.000 0.853 143 P CB 0.178 31.525 31.700 -0.589 0.000 0.788 144 N N -0.278 118.263 118.700 -0.266 0.000 2.120 144 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 144 N C 1.983 177.395 175.510 -0.163 0.000 1.024 144 N CA 0.945 53.885 53.050 -0.184 0.000 0.852 144 N CB -0.807 37.604 38.487 -0.128 0.000 1.003 144 N HN 0.183 nan 8.380 nan 0.000 0.424 145 R N 0.847 121.263 120.500 -0.141 0.000 2.066 145 R HA 0.047 4.386 4.340 -0.001 0.000 0.232 145 R C 1.978 178.222 176.300 -0.093 0.000 1.131 145 R CA 1.225 57.290 56.100 -0.059 0.000 0.955 145 R CB -0.289 30.034 30.300 0.038 0.000 0.851 145 R HN 0.178 nan 8.270 nan 0.000 0.432 146 A N 1.581 124.197 122.820 -0.341 0.000 1.948 146 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 146 A C 2.034 179.472 177.584 -0.244 0.000 1.177 146 A CA 1.766 53.392 52.037 -0.685 0.000 0.636 146 A CB -0.367 17.759 19.000 -1.456 0.000 0.815 146 A HN 0.363 nan 8.150 nan 0.000 0.449 147 K N -0.761 119.549 120.400 -0.151 0.000 2.057 147 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 147 K C 2.317 178.911 176.600 -0.009 0.000 1.049 147 K CA 1.424 57.704 56.287 -0.012 0.000 0.931 147 K CB -0.197 32.284 32.500 -0.031 0.000 0.714 147 K HN 0.420 nan 8.250 nan 0.000 0.440 148 R N 0.479 120.937 120.500 -0.069 0.000 2.081 148 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 148 R C 2.332 178.683 176.300 0.085 0.000 1.131 148 R CA 1.241 57.268 56.100 -0.122 0.000 0.960 148 R CB -0.414 29.638 30.300 -0.414 0.000 0.856 148 R HN 0.017 nan 8.270 nan 0.000 0.436 149 V N 1.393 121.424 119.914 0.195 0.000 2.358 149 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 149 V C 2.284 178.528 176.094 0.249 0.000 1.047 149 V CA 1.587 64.041 62.300 0.257 0.000 1.035 149 V CB -0.372 31.718 31.823 0.445 0.000 0.658 149 V HN 0.271 nan 8.190 nan 0.000 0.452 150 I N 0.126 120.897 120.570 0.335 0.000 2.208 150 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 150 I C 2.509 178.763 176.117 0.228 0.000 1.097 150 I CA 1.924 63.443 61.300 0.365 0.000 1.363 150 I CB -0.589 37.569 38.000 0.263 0.000 1.051 150 I HN 0.311 nan 8.210 nan 0.000 0.413 151 T N -0.133 114.495 114.554 0.125 0.000 2.915 151 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 151 T C 1.852 176.559 174.700 0.012 0.000 1.071 151 T CA 1.731 63.869 62.100 0.063 0.000 1.132 151 T CB -0.225 68.660 68.868 0.028 0.000 0.878 151 T HN 0.387 nan 8.240 nan 0.000 0.479 152 T N 1.520 116.070 114.554 -0.007 0.000 2.737 152 T HA -0.010 4.339 4.350 -0.001 0.000 0.265 152 T C 1.499 176.055 174.700 -0.239 0.000 1.038 152 T CA 0.971 62.972 62.100 -0.165 0.000 1.144 152 T CB -0.410 68.336 68.868 -0.203 0.000 0.866 152 T HN 0.288 nan 8.240 nan 0.000 0.434 153 F N 1.222 121.110 119.950 -0.103 0.000 2.234 153 F HA 0.135 4.662 4.527 -0.000 0.000 0.299 153 F C 2.526 178.176 175.800 -0.249 0.000 1.087 153 F CA 0.499 58.402 58.000 -0.161 0.000 1.340 153 F CB -0.353 38.660 39.000 0.021 0.000 1.031 153 F HN -0.023 nan 8.300 nan 0.000 0.500 154 R N -0.012 120.541 120.500 0.088 0.000 2.066 154 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 154 R C 2.168 178.376 176.300 -0.153 0.000 1.131 154 R CA 2.088 58.214 56.100 0.044 0.000 0.955 154 R CB -0.426 29.931 30.300 0.094 0.000 0.851 154 R HN 0.382 nan 8.270 nan 0.000 0.432 155 T N -4.194 110.253 114.554 -0.178 0.000 3.037 155 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 155 T C 1.320 175.823 174.700 -0.328 0.000 1.073 155 T CA 0.565 62.540 62.100 -0.209 0.000 1.091 155 T CB 0.617 69.414 68.868 -0.118 0.000 0.935 155 T HN 0.423 nan 8.240 nan 0.000 0.488 156 G N 1.706 110.248 108.800 -0.430 0.000 2.155 156 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.257 156 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.257 156 G C 0.274 174.934 174.900 -0.400 0.000 0.983 156 G CA 0.884 45.708 45.100 -0.460 0.000 0.676 156 G HN 1.249 nan 8.290 nan 0.000 0.528 157 T N -4.614 109.732 114.554 -0.347 0.000 2.888 157 T HA 0.580 4.930 4.350 -0.001 0.000 0.288 157 T C 0.279 174.780 174.700 -0.333 0.000 1.063 157 T CA -0.505 61.417 62.100 -0.295 0.000 1.010 157 T CB 1.326 70.130 68.868 -0.106 0.000 1.214 157 T HN 0.301 nan 8.240 nan 0.000 0.533 158 W N 0.419 121.717 121.300 -0.003 0.000 3.305 158 W HA 0.268 4.928 4.660 -0.000 0.000 0.392 158 W C 0.786 177.363 176.519 0.096 0.000 1.121 158 W CA -0.584 56.795 57.345 0.057 0.000 1.909 158 W CB 0.012 29.487 29.460 0.026 0.000 1.065 158 W HN 0.721 nan 8.180 nan 0.000 0.714 159 D N 0.753 121.271 120.400 0.196 0.000 2.182 159 D HA -0.204 4.436 4.640 -0.001 0.000 0.201 159 D C 2.195 178.562 176.300 0.112 0.000 0.986 159 D CA 1.579 55.659 54.000 0.133 0.000 0.847 159 D CB -0.424 40.411 40.800 0.060 0.000 0.942 159 D HN 0.226 nan 8.370 nan 0.000 0.467 160 A N -0.588 122.295 122.820 0.106 0.000 2.119 160 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 160 A C 1.331 178.800 177.584 -0.192 0.000 1.153 160 A CA 0.775 52.774 52.037 -0.062 0.000 0.692 160 A CB -0.478 18.437 19.000 -0.142 0.000 0.799 160 A HN 0.268 nan 8.150 nan 0.000 0.458 161 Y N 0.011 120.381 120.300 0.117 0.000 2.467 161 Y HA 0.174 4.724 4.550 -0.001 0.000 0.250 161 Y C 0.917 176.848 175.900 0.051 0.000 1.155 161 Y CA -0.180 57.976 58.100 0.093 0.000 1.249 161 Y CB 0.467 39.012 38.460 0.143 0.000 1.146 161 Y HN 0.092 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.499 120.400 0.164 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.556 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543