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 2c41_1_J DATA FIRST_RESID 6 DATA SEQUENCE TLKEQVLTTL KREQANAVVM YLNYKKYHWL TYGPLFRDLH LLFEEQGSEV DATA SEQUENCE FAMIDELAER SLMLDGQPVA DPADYLKVAT VTPSSGQLTV KQMIEEAIAN DATA SEQUENCE HELIITEMHQ DAEIATEAGD IGTADLYTRL VQTHQKHRWF LKEFLAKGDG DATA SEQUENCE LVS 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.705 174.700 0.008 0.000 1.109 6 T CA 0.000 62.103 62.100 0.005 0.000 1.349 6 T CB 0.000 68.870 68.868 0.004 0.000 0.612 7 L N -0.226 121.002 121.223 0.008 0.000 2.201 7 L HA 0.177 4.517 4.340 -0.000 0.000 0.212 7 L C 2.263 179.142 176.870 0.014 0.000 1.105 7 L CA 1.055 55.902 54.840 0.012 0.000 0.775 7 L CB -0.770 41.296 42.059 0.012 0.000 0.913 7 L HN 0.569 nan 8.230 nan 0.000 0.440 8 K N 1.516 121.922 120.400 0.010 0.000 2.044 8 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 8 K C 2.085 178.693 176.600 0.012 0.000 1.049 8 K CA 2.253 58.546 56.287 0.009 0.000 0.927 8 K CB -0.406 32.096 32.500 0.005 0.000 0.713 8 K HN 0.767 nan 8.250 nan 0.000 0.443 9 E N 0.458 120.664 120.200 0.011 0.000 2.274 9 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 9 E C 1.784 178.395 176.600 0.017 0.000 0.996 9 E CA 0.721 57.128 56.400 0.012 0.000 0.840 9 E CB -0.167 29.538 29.700 0.007 0.000 0.772 9 E HN 0.357 nan 8.360 nan 0.000 0.491 10 Q N 1.016 120.828 119.800 0.019 0.000 2.050 10 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 10 Q C 2.465 178.488 176.000 0.038 0.000 0.980 10 Q CA 1.792 57.609 55.803 0.024 0.000 0.840 10 Q CB -0.057 28.693 28.738 0.021 0.000 0.898 10 Q HN 0.181 nan 8.270 nan 0.000 0.424 11 V N 1.258 121.198 119.914 0.044 0.000 2.287 11 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 11 V C 2.223 178.359 176.094 0.070 0.000 1.053 11 V CA 1.641 63.982 62.300 0.069 0.000 1.027 11 V CB -0.564 31.291 31.823 0.052 0.000 0.646 11 V HN 0.346 nan 8.190 nan 0.000 0.447 12 L N -0.416 120.832 121.223 0.041 0.000 2.083 12 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 12 L C 2.638 179.533 176.870 0.042 0.000 1.083 12 L CA 1.905 56.766 54.840 0.034 0.000 0.752 12 L CB -0.951 41.118 42.059 0.017 0.000 0.899 12 L HN 0.358 nan 8.230 nan 0.000 0.433 13 T N -1.065 113.512 114.554 0.037 0.000 2.684 13 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 13 T C 1.966 176.695 174.700 0.049 0.000 1.036 13 T CA 2.068 64.188 62.100 0.033 0.000 1.148 13 T CB -0.415 68.466 68.868 0.023 0.000 0.863 13 T HN 0.610 nan 8.240 nan 0.000 0.436 14 T N 1.265 115.860 114.554 0.068 0.000 2.746 14 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 14 T C 2.042 176.836 174.700 0.156 0.000 1.039 14 T CA 0.951 63.103 62.100 0.086 0.000 1.142 14 T CB -0.774 68.155 68.868 0.102 0.000 0.866 14 T HN 0.285 nan 8.240 nan 0.000 0.444 15 L N 0.406 121.737 121.223 0.179 0.000 2.046 15 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 15 L C 3.122 180.059 176.870 0.112 0.000 1.077 15 L CA 1.539 56.479 54.840 0.166 0.000 0.747 15 L CB -0.431 41.676 42.059 0.080 0.000 0.896 15 L HN 0.257 nan 8.230 nan 0.000 0.432 16 K N -0.310 120.137 120.400 0.078 0.000 2.026 16 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 16 K C 2.260 178.907 176.600 0.077 0.000 1.048 16 K CA 1.425 57.750 56.287 0.063 0.000 0.929 16 K CB -0.175 32.345 32.500 0.032 0.000 0.713 16 K HN 0.186 nan 8.250 nan 0.000 0.439 17 R N 1.252 121.792 120.500 0.066 0.000 2.073 17 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 17 R C 1.920 178.261 176.300 0.069 0.000 1.134 17 R CA 1.467 57.600 56.100 0.056 0.000 0.952 17 R CB 0.059 30.376 30.300 0.028 0.000 0.850 17 R HN 0.129 nan 8.270 nan 0.000 0.433 18 E N 0.543 120.794 120.200 0.086 0.000 2.077 18 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 18 E C 1.909 178.579 176.600 0.117 0.000 0.989 18 E CA 1.127 57.590 56.400 0.106 0.000 0.800 18 E CB -0.197 29.631 29.700 0.214 0.000 0.746 18 E HN 0.524 nan 8.360 nan 0.000 0.452 19 Q N 0.539 120.413 119.800 0.123 0.000 2.050 19 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 19 Q C 2.110 178.192 176.000 0.136 0.000 0.980 19 Q CA 1.547 57.418 55.803 0.113 0.000 0.840 19 Q CB -0.083 28.725 28.738 0.117 0.000 0.898 19 Q HN 0.183 nan 8.270 nan 0.000 0.424 20 A N 1.139 124.072 122.820 0.188 0.000 1.908 20 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 20 A C 1.734 179.386 177.584 0.114 0.000 1.181 20 A CA 1.786 53.974 52.037 0.252 0.000 0.627 20 A CB -0.898 18.249 19.000 0.246 0.000 0.818 20 A HN 0.622 nan 8.150 nan 0.000 0.445 21 N N -0.017 118.733 118.700 0.083 0.000 2.104 21 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 21 N C 1.987 177.534 175.510 0.062 0.000 1.024 21 N CA 0.992 54.073 53.050 0.051 0.000 0.853 21 N CB -0.252 38.252 38.487 0.030 0.000 1.008 21 N HN 0.517 nan 8.380 nan 0.000 0.424 22 A N 0.898 123.767 122.820 0.081 0.000 1.902 22 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 22 A C 2.427 180.051 177.584 0.066 0.000 1.181 22 A CA 1.191 53.288 52.037 0.101 0.000 0.623 22 A CB -0.781 18.262 19.000 0.072 0.000 0.818 22 A HN 0.096 nan 8.150 nan 0.000 0.443 23 V N -0.430 119.464 119.914 -0.034 0.000 2.261 23 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 23 V C 2.570 178.644 176.094 -0.033 0.000 1.047 23 V CA 2.082 64.310 62.300 -0.120 0.000 1.015 23 V CB -0.855 30.647 31.823 -0.534 0.000 0.642 23 V HN 0.371 nan 8.190 nan 0.000 0.446 24 V N -0.817 119.073 119.914 -0.041 0.000 2.358 24 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 24 V C 2.342 178.400 176.094 -0.060 0.000 1.047 24 V CA 2.376 64.651 62.300 -0.041 0.000 1.035 24 V CB -0.607 31.206 31.823 -0.018 0.000 0.658 24 V HN 0.522 nan 8.190 nan 0.000 0.452 25 M N -0.611 118.983 119.600 -0.009 0.000 2.117 25 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 25 M C 2.036 178.360 176.300 0.040 0.000 1.065 25 M CA 1.884 57.171 55.300 -0.022 0.000 1.114 25 M CB -0.769 31.876 32.600 0.075 0.000 1.361 25 M HN 0.479 nan 8.290 nan 0.000 0.408 26 Y N 0.142 120.459 120.300 0.028 0.000 2.145 26 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 26 Y C 1.730 177.586 175.900 -0.073 0.000 1.145 26 Y CA 2.006 60.140 58.100 0.057 0.000 1.148 26 Y CB -0.591 37.922 38.460 0.088 0.000 0.981 26 Y HN 0.239 nan 8.280 nan 0.000 0.507 27 L N 0.332 121.369 121.223 -0.309 0.000 2.083 27 L HA -0.271 4.069 4.340 -0.000 0.000 0.209 27 L C 2.179 178.741 176.870 -0.513 0.000 1.083 27 L CA 1.860 56.447 54.840 -0.421 0.000 0.752 27 L CB -0.776 41.181 42.059 -0.169 0.000 0.899 27 L HN 0.365 nan 8.230 nan 0.000 0.433 28 N N -0.976 117.428 118.700 -0.493 0.000 2.069 28 N HA -0.245 4.495 4.740 -0.000 0.000 0.191 28 N C 1.910 176.645 175.510 -1.292 0.000 1.031 28 N CA 1.252 53.816 53.050 -0.810 0.000 0.852 28 N CB -0.183 37.906 38.487 -0.664 0.000 1.018 28 N HN 0.186 nan 8.380 nan 0.000 0.423 29 Y N 1.678 121.478 120.300 -0.834 0.000 2.207 29 Y HA -0.143 4.407 4.550 -0.000 0.000 0.287 29 Y C 2.246 177.695 175.900 -0.752 0.000 1.156 29 Y CA 1.118 58.827 58.100 -0.652 0.000 1.182 29 Y CB -0.027 38.249 38.460 -0.306 0.000 0.979 29 Y HN -0.066 nan 8.280 nan 0.000 0.521 30 K N 0.404 120.321 120.400 -0.807 0.000 2.057 30 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 30 K C 2.077 177.971 176.600 -1.177 0.000 1.049 30 K CA 1.360 56.928 56.287 -1.198 0.000 0.931 30 K CB -0.537 31.075 32.500 -1.480 0.000 0.714 30 K HN 0.323 nan 8.250 nan 0.000 0.440 31 K N 0.196 120.138 120.400 -0.763 0.000 2.044 31 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 31 K C 2.100 178.571 176.600 -0.215 0.000 1.049 31 K CA 1.587 57.676 56.287 -0.331 0.000 0.927 31 K CB -0.195 32.112 32.500 -0.322 0.000 0.713 31 K HN -0.002 nan 8.250 nan 0.000 0.443 32 Y N 0.006 120.053 120.300 -0.421 0.000 2.145 32 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 32 Y C 2.524 178.198 175.900 -0.376 0.000 1.145 32 Y CA 1.595 59.284 58.100 -0.686 0.000 1.148 32 Y CB -1.507 36.002 38.460 -1.585 0.000 0.981 32 Y HN 0.387 nan 8.280 nan 0.000 0.507 33 H N -0.794 118.158 119.070 -0.197 0.000 2.321 33 H HA -0.234 4.322 4.556 -0.000 0.000 0.295 33 H C 1.699 177.179 175.328 0.252 0.000 1.102 33 H CA 2.550 58.593 56.048 -0.009 0.000 1.266 33 H CB -0.405 29.143 29.762 -0.356 0.000 1.363 33 H HN 0.225 nan 8.280 nan 0.000 0.492 34 W N -0.114 121.266 121.300 0.135 0.000 2.453 34 W HA 0.072 4.732 4.660 -0.000 0.000 0.289 34 W C 1.838 178.465 176.519 0.180 0.000 1.215 34 W CA 0.451 57.871 57.345 0.125 0.000 1.297 34 W CB -0.493 29.022 29.460 0.092 0.000 1.113 34 W HN 0.261 nan 8.180 nan 0.000 0.551 35 L N -0.286 121.170 121.223 0.389 0.000 2.640 35 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 35 L C 1.225 178.347 176.870 0.420 0.000 1.123 35 L CA 0.171 55.210 54.840 0.333 0.000 0.900 35 L CB -0.561 41.649 42.059 0.252 0.000 1.146 35 L HN -0.307 nan 8.230 nan 0.000 0.484 36 T N 0.414 115.221 114.554 0.421 0.000 2.856 36 T HA 0.181 4.531 4.350 -0.000 0.000 0.306 36 T C -0.600 174.470 174.700 0.617 0.000 1.062 36 T CA 0.198 62.554 62.100 0.427 0.000 1.083 36 T CB 0.378 69.487 68.868 0.402 0.000 0.984 36 T HN 0.272 nan 8.240 nan 0.000 0.542 37 Y N -0.515 119.994 120.300 0.347 0.000 2.725 37 Y HA 0.647 5.197 4.550 -0.000 0.000 0.333 37 Y C -0.080 175.944 175.900 0.208 0.000 1.242 37 Y CA -0.616 57.641 58.100 0.261 0.000 1.059 37 Y CB 0.564 39.091 38.460 0.111 0.000 1.306 37 Y HN 1.136 nan 8.280 nan 0.000 0.454 38 G N 0.270 109.227 108.800 0.261 0.000 2.631 38 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.504 38 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.504 38 G C -2.619 172.360 174.900 0.132 0.000 1.306 38 G CA -0.532 44.655 45.100 0.145 0.000 0.897 38 G HN 0.658 nan 8.290 nan 0.000 0.520 39 P HA 0.111 nan 4.420 nan 0.000 0.231 39 P C 1.482 178.839 177.300 0.096 0.000 1.158 39 P CA 0.776 63.928 63.100 0.087 0.000 0.763 39 P CB -0.012 31.723 31.700 0.058 0.000 0.805 40 L N -2.926 118.353 121.223 0.093 0.000 2.653 40 L HA 0.187 4.527 4.340 -0.000 0.000 0.231 40 L C 1.734 178.659 176.870 0.091 0.000 1.153 40 L CA -0.262 54.627 54.840 0.081 0.000 0.933 40 L CB -0.633 41.465 42.059 0.065 0.000 1.175 40 L HN -0.097 nan 8.230 nan 0.000 0.473 41 F N 1.735 121.696 119.950 0.018 0.000 2.043 41 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 41 F C 2.771 178.603 175.800 0.054 0.000 1.121 41 F CA 2.000 60.018 58.000 0.029 0.000 1.199 41 F CB -0.103 38.905 39.000 0.014 0.000 0.968 41 F HN 0.013 nan 8.300 nan 0.000 0.478 42 R N 0.086 120.591 120.500 0.008 0.000 2.083 42 R HA -0.214 4.125 4.340 -0.000 0.000 0.237 42 R C 2.112 178.353 176.300 -0.099 0.000 1.137 42 R CA 2.154 58.211 56.100 -0.071 0.000 0.951 42 R CB -0.848 29.502 30.300 0.083 0.000 0.851 42 R HN 0.370 nan 8.270 nan 0.000 0.434 43 D N 0.118 120.489 120.400 -0.049 0.000 2.104 43 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 43 D C 2.013 178.225 176.300 -0.147 0.000 0.994 43 D CA 1.323 55.300 54.000 -0.040 0.000 0.830 43 D CB -0.033 40.788 40.800 0.035 0.000 0.959 43 D HN 0.264 nan 8.370 nan 0.000 0.452 44 L N -0.911 120.169 121.223 -0.238 0.000 2.072 44 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 44 L C 2.403 179.032 176.870 -0.401 0.000 1.079 44 L CA 0.910 55.451 54.840 -0.499 0.000 0.752 44 L CB -0.553 41.259 42.059 -0.411 0.000 0.906 44 L HN 0.184 nan 8.230 nan 0.000 0.436 45 H N 0.570 119.392 119.070 -0.414 0.000 2.319 45 H HA -0.212 4.344 4.556 -0.000 0.000 0.297 45 H C 2.139 177.459 175.328 -0.014 0.000 1.097 45 H CA 2.020 57.873 56.048 -0.325 0.000 1.285 45 H CB -0.119 29.120 29.762 -0.871 0.000 1.368 45 H HN 0.135 nan 8.280 nan 0.000 0.495 46 L N -0.868 120.295 121.223 -0.100 0.000 2.027 46 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 46 L C 2.544 179.305 176.870 -0.181 0.000 1.074 46 L CA 1.029 55.802 54.840 -0.112 0.000 0.745 46 L CB -0.481 41.542 42.059 -0.060 0.000 0.898 46 L HN 0.288 nan 8.230 nan 0.000 0.433 47 L N -0.365 120.699 121.223 -0.266 0.000 2.013 47 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 47 L C 2.322 178.979 176.870 -0.356 0.000 1.073 47 L CA 1.998 56.626 54.840 -0.352 0.000 0.753 47 L CB -0.543 41.185 42.059 -0.552 0.000 0.890 47 L HN 0.050 nan 8.230 nan 0.000 0.432 48 F N -0.700 119.162 119.950 -0.146 0.000 2.186 48 F HA -0.182 4.345 4.527 0.000 0.000 0.299 48 F C 2.534 178.125 175.800 -0.349 0.000 1.090 48 F CA 0.883 58.822 58.000 -0.102 0.000 1.307 48 F CB -0.222 38.844 39.000 0.109 0.000 1.019 48 F HN 0.197 nan 8.300 nan 0.000 0.489 49 E N 0.914 120.974 120.200 -0.235 0.000 2.072 49 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 49 E C 1.819 178.200 176.600 -0.364 0.000 0.985 49 E CA 1.465 57.570 56.400 -0.492 0.000 0.801 49 E CB -0.127 29.200 29.700 -0.622 0.000 0.750 49 E HN 0.397 nan 8.360 nan 0.000 0.452 50 E N -0.021 119.992 120.200 -0.313 0.000 2.031 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 50 E C 2.276 178.651 176.600 -0.376 0.000 0.994 50 E CA 1.360 57.591 56.400 -0.281 0.000 0.800 50 E CB -0.117 29.444 29.700 -0.230 0.000 0.752 50 E HN 0.371 nan 8.360 nan 0.000 0.447 51 Q N -0.054 119.382 119.800 -0.606 0.000 2.119 51 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 51 Q C 2.413 177.839 176.000 -0.957 0.000 0.972 51 Q CA 1.112 56.295 55.803 -1.034 0.000 0.847 51 Q CB -0.218 27.669 28.738 -1.418 0.000 0.903 51 Q HN 0.333 nan 8.270 nan 0.000 0.433 52 G N 0.776 108.984 108.800 -0.986 0.000 2.440 52 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 52 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 52 G C 1.543 176.454 174.900 0.018 0.000 1.154 52 G CA 1.066 45.922 45.100 -0.407 0.000 0.767 52 G HN 0.248 nan 8.290 nan 0.000 0.552 53 S N 0.290 115.929 115.700 -0.102 0.000 2.382 53 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 53 S C 2.176 176.802 174.600 0.043 0.000 1.027 53 S CA 1.281 59.462 58.200 -0.031 0.000 0.991 53 S CB -0.149 62.981 63.200 -0.116 0.000 0.823 53 S HN 0.587 nan 8.310 nan 0.000 0.469 54 E N 0.461 120.661 120.200 0.001 0.000 2.072 54 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 54 E C 2.099 178.751 176.600 0.086 0.000 0.982 54 E CA 0.991 57.424 56.400 0.054 0.000 0.803 54 E CB -0.137 29.632 29.700 0.114 0.000 0.755 54 E HN 0.270 nan 8.360 nan 0.000 0.453 55 V N 1.314 121.315 119.914 0.144 0.000 2.343 55 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 55 V C 2.032 178.191 176.094 0.107 0.000 1.051 55 V CA 1.759 64.163 62.300 0.173 0.000 1.036 55 V CB -0.564 31.452 31.823 0.321 0.000 0.654 55 V HN 0.251 nan 8.190 nan 0.000 0.451 56 F N 1.828 121.732 119.950 -0.077 0.000 2.087 56 F HA -0.296 4.231 4.527 0.000 0.000 0.299 56 F C 2.304 177.972 175.800 -0.220 0.000 1.100 56 F CA 1.906 59.691 58.000 -0.359 0.000 1.226 56 F CB -0.478 38.133 39.000 -0.649 0.000 0.983 56 F HN 0.088 nan 8.300 nan 0.000 0.479 57 A N 0.455 123.219 122.820 -0.093 0.000 2.024 57 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 57 A C 2.184 179.654 177.584 -0.190 0.000 1.164 57 A CA 1.908 53.859 52.037 -0.144 0.000 0.643 57 A CB -0.859 18.139 19.000 -0.005 0.000 0.806 57 A HN 0.595 nan 8.150 nan 0.000 0.451 58 M N -0.822 118.699 119.600 -0.132 0.000 2.394 58 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 58 M C 1.850 178.077 176.300 -0.121 0.000 1.073 58 M CA 0.977 56.232 55.300 -0.076 0.000 1.111 58 M CB -0.530 32.088 32.600 0.031 0.000 1.401 58 M HN 0.377 nan 8.290 nan 0.000 0.448 59 I N 0.697 121.122 120.570 -0.241 0.000 2.127 59 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 59 I C 2.095 178.096 176.117 -0.193 0.000 1.075 59 I CA 1.724 62.882 61.300 -0.237 0.000 1.334 59 I CB -0.511 37.244 38.000 -0.407 0.000 1.040 59 I HN 0.290 nan 8.210 nan 0.000 0.405 60 D N 0.520 120.764 120.400 -0.260 0.000 2.144 60 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 60 D C 2.121 178.355 176.300 -0.110 0.000 0.978 60 D CA 1.092 54.990 54.000 -0.171 0.000 0.833 60 D CB 0.110 40.798 40.800 -0.187 0.000 0.961 60 D HN 0.288 nan 8.370 nan 0.000 0.470 61 E N -0.230 119.905 120.200 -0.109 0.000 2.051 61 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 61 E C 2.309 178.865 176.600 -0.074 0.000 0.991 61 E CA 0.701 57.051 56.400 -0.082 0.000 0.799 61 E CB -0.082 29.573 29.700 -0.075 0.000 0.748 61 E HN 0.391 nan 8.360 nan 0.000 0.449 62 L N 0.440 121.629 121.223 -0.057 0.000 2.109 62 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 62 L C 2.558 179.416 176.870 -0.021 0.000 1.086 62 L CA 0.859 55.680 54.840 -0.032 0.000 0.760 62 L CB -0.350 41.725 42.059 0.026 0.000 0.910 62 L HN 0.109 nan 8.230 nan 0.000 0.437 63 A N -0.101 122.707 122.820 -0.019 0.000 1.873 63 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 63 A C 2.156 179.728 177.584 -0.020 0.000 1.186 63 A CA 1.445 53.479 52.037 -0.005 0.000 0.616 63 A CB -0.373 18.628 19.000 0.002 0.000 0.823 63 A HN 0.424 nan 8.150 nan 0.000 0.442 64 E N -0.941 119.237 120.200 -0.036 0.000 2.274 64 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 64 E C 2.151 178.726 176.600 -0.041 0.000 0.996 64 E CA 0.737 57.115 56.400 -0.036 0.000 0.840 64 E CB -0.095 29.580 29.700 -0.041 0.000 0.772 64 E HN 0.441 nan 8.360 nan 0.000 0.491 65 R N 1.192 121.659 120.500 -0.055 0.000 2.091 65 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 65 R C 2.230 178.501 176.300 -0.048 0.000 1.136 65 R CA 1.679 57.738 56.100 -0.068 0.000 0.959 65 R CB -0.545 29.688 30.300 -0.111 0.000 0.856 65 R HN -0.063 nan 8.270 nan 0.000 0.437 66 S N 0.290 115.971 115.700 -0.032 0.000 2.370 66 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 66 S C 1.785 176.374 174.600 -0.018 0.000 1.033 66 S CA 1.549 59.739 58.200 -0.017 0.000 1.011 66 S CB -0.295 62.903 63.200 -0.005 0.000 0.852 66 S HN 0.280 nan 8.310 nan 0.000 0.457 67 L N 0.662 121.874 121.223 -0.019 0.000 2.093 67 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 67 L C 2.417 179.276 176.870 -0.019 0.000 1.085 67 L CA 1.089 55.918 54.840 -0.017 0.000 0.755 67 L CB -0.501 41.547 42.059 -0.017 0.000 0.904 67 L HN 0.320 nan 8.230 nan 0.000 0.435 68 M N -0.697 118.888 119.600 -0.025 0.000 2.460 68 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 68 M C 1.323 177.609 176.300 -0.024 0.000 1.071 68 M CA 1.289 56.573 55.300 -0.026 0.000 1.096 68 M CB -0.027 32.552 32.600 -0.034 0.000 1.408 68 M HN 0.235 nan 8.290 nan 0.000 0.463 69 L N -0.312 120.898 121.223 -0.023 0.000 2.741 69 L HA 0.113 4.453 4.340 -0.000 0.000 0.237 69 L C -0.299 176.563 176.870 -0.012 0.000 1.178 69 L CA -0.339 54.490 54.840 -0.018 0.000 0.973 69 L CB -0.163 41.885 42.059 -0.018 0.000 1.255 69 L HN 0.219 nan 8.230 nan 0.000 0.498 70 D N 0.027 120.420 120.400 -0.012 0.000 3.012 70 D HA -0.144 4.496 4.640 -0.000 0.000 0.222 70 D C 0.648 176.943 176.300 -0.008 0.000 1.167 70 D CA 1.186 55.181 54.000 -0.010 0.000 0.854 70 D CB -1.100 39.696 40.800 -0.008 0.000 1.107 70 D HN 0.534 nan 8.370 nan 0.000 0.421 71 G N -1.056 107.739 108.800 -0.009 0.000 2.938 71 G HA2 0.663 4.623 3.960 -0.000 0.000 0.258 71 G HA3 0.663 4.623 3.960 -0.000 0.000 0.258 71 G C -0.551 174.344 174.900 -0.008 0.000 1.356 71 G CA -0.481 44.615 45.100 -0.007 0.000 1.052 71 G HN 0.030 nan 8.290 nan 0.000 0.550 72 Q N 0.208 120.003 119.800 -0.008 0.000 2.375 72 Q HA 0.375 4.715 4.340 -0.000 0.000 0.271 72 Q C -2.452 173.543 176.000 -0.009 0.000 1.074 72 Q CA -1.618 54.179 55.803 -0.011 0.000 0.808 72 Q CB 3.162 31.891 28.738 -0.015 0.000 1.327 72 Q HN 0.375 nan 8.270 nan 0.000 0.441 73 P HA 0.105 nan 4.420 nan 0.000 0.277 73 P C -0.357 176.930 177.300 -0.022 0.000 1.271 73 P CA -0.403 62.697 63.100 0.001 0.000 0.795 73 P CB 0.650 32.359 31.700 0.014 0.000 1.101 74 V N 0.169 120.068 119.914 -0.025 0.000 2.763 74 V HA 0.229 4.349 4.120 -0.000 0.000 0.306 74 V C 1.399 177.400 176.094 -0.154 0.000 1.059 74 V CA 1.414 63.634 62.300 -0.134 0.000 1.138 74 V CB -0.147 31.566 31.823 -0.184 0.000 0.940 74 V HN 0.906 nan 8.190 nan 0.000 0.489 75 A N 2.700 125.378 122.820 -0.238 0.000 1.827 75 A HA 0.259 4.579 4.320 -0.000 0.000 0.196 75 A C 0.448 177.939 177.584 -0.156 0.000 1.833 75 A CA -0.205 51.755 52.037 -0.127 0.000 1.363 75 A CB 0.053 19.024 19.000 -0.048 0.000 1.439 75 A HN 0.667 nan 8.150 nan 0.000 0.391 76 D N 1.855 122.136 120.400 -0.198 0.000 2.401 76 D HA 0.314 4.954 4.640 -0.000 0.000 0.254 76 D C -1.759 174.422 176.300 -0.197 0.000 1.192 76 D CA -1.343 52.575 54.000 -0.138 0.000 0.885 76 D CB 1.088 41.823 40.800 -0.108 0.000 1.147 76 D HN 0.062 nan 8.370 nan 0.000 0.478 77 P HA -0.168 nan 4.420 nan 0.000 0.217 77 P C 1.011 178.365 177.300 0.090 0.000 1.148 77 P CA 1.201 64.385 63.100 0.140 0.000 0.828 77 P CB 0.255 32.058 31.700 0.172 0.000 0.783 78 A N -0.554 122.273 122.820 0.013 0.000 2.121 78 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 78 A C 1.711 179.281 177.584 -0.024 0.000 1.154 78 A CA 1.651 53.695 52.037 0.012 0.000 0.679 78 A CB -1.030 17.972 19.000 0.003 0.000 0.795 78 A HN 0.091 nan 8.150 nan 0.000 0.458 79 D N -1.680 118.647 120.400 -0.122 0.000 2.289 79 D HA -0.016 4.624 4.640 -0.000 0.000 0.207 79 D C 1.302 177.532 176.300 -0.117 0.000 0.966 79 D CA 0.690 54.598 54.000 -0.153 0.000 0.868 79 D CB -0.290 40.372 40.800 -0.230 0.000 0.943 79 D HN 0.532 nan 8.370 nan 0.000 0.514 80 Y N 0.540 120.851 120.300 0.017 0.000 2.128 80 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 80 Y C 2.094 178.003 175.900 0.015 0.000 1.154 80 Y CA 0.680 58.791 58.100 0.019 0.000 1.149 80 Y CB -0.452 38.024 38.460 0.027 0.000 0.976 80 Y HN -0.015 nan 8.280 nan 0.000 0.505 81 L N -0.253 121.071 121.223 0.169 0.000 2.376 81 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 81 L C 1.862 178.767 176.870 0.058 0.000 1.133 81 L CA 1.407 56.305 54.840 0.096 0.000 0.816 81 L CB -0.908 41.196 42.059 0.074 0.000 0.933 81 L HN 0.083 nan 8.230 nan 0.000 0.449 82 K N -1.708 118.718 120.400 0.043 0.000 2.228 82 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 82 K C 1.886 178.498 176.600 0.020 0.000 1.051 82 K CA 0.493 56.792 56.287 0.020 0.000 0.960 82 K CB 0.219 32.719 32.500 0.001 0.000 0.743 82 K HN 0.078 nan 8.250 nan 0.000 0.458 83 V N 0.048 119.982 119.914 0.032 0.000 3.212 83 V HA 0.245 4.365 4.120 -0.000 0.000 0.244 83 V C 0.663 176.786 176.094 0.048 0.000 1.151 83 V CA 0.184 62.504 62.300 0.032 0.000 1.119 83 V CB 0.223 32.061 31.823 0.025 0.000 0.838 83 V HN 0.171 nan 8.190 nan 0.000 0.470 84 A N 1.128 123.991 122.820 0.071 0.000 2.498 84 A HA 0.335 4.655 4.320 -0.000 0.000 0.239 84 A C 1.370 178.974 177.584 0.033 0.000 1.068 84 A CA 0.804 52.878 52.037 0.061 0.000 0.766 84 A CB 0.150 19.194 19.000 0.074 0.000 1.003 84 A HN 0.532 nan 8.150 nan 0.000 0.497 85 T N -0.448 114.118 114.554 0.019 0.000 3.014 85 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 85 T C 0.690 175.390 174.700 0.000 0.000 1.060 85 T CA 0.534 62.638 62.100 0.007 0.000 1.040 85 T CB -1.156 67.712 68.868 -0.001 0.000 0.971 85 T HN 1.181 nan 8.240 nan 0.000 0.497 86 V N 1.419 121.331 119.914 -0.003 0.000 2.963 86 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 86 V C 0.167 176.255 176.094 -0.011 0.000 1.077 86 V CA -0.659 61.633 62.300 -0.014 0.000 1.124 86 V CB 0.055 31.861 31.823 -0.027 0.000 0.987 86 V HN 0.242 nan 8.190 nan 0.000 0.487 87 T N 6.643 121.189 114.554 -0.015 0.000 2.752 87 T HA 0.305 4.655 4.350 -0.000 0.000 0.295 87 T C -2.192 172.494 174.700 -0.023 0.000 0.923 87 T CA -0.358 61.736 62.100 -0.011 0.000 1.112 87 T CB 0.555 69.421 68.868 -0.005 0.000 0.884 87 T HN 0.830 nan 8.240 nan 0.000 0.525 88 P HA 0.119 nan 4.420 nan 0.000 0.271 88 P C -0.007 177.274 177.300 -0.032 0.000 1.220 88 P CA -0.304 62.775 63.100 -0.035 0.000 0.768 88 P CB 0.640 32.331 31.700 -0.015 0.000 0.848 89 S N 2.332 117.997 115.700 -0.059 0.000 2.549 89 S HA 0.194 4.664 4.470 -0.000 0.000 0.286 89 S C 0.154 174.749 174.600 -0.009 0.000 1.314 89 S CA 0.188 58.373 58.200 -0.026 0.000 1.062 89 S CB -0.440 62.725 63.200 -0.059 0.000 0.865 89 S HN 0.487 nan 8.310 nan 0.000 0.498 90 S N 2.836 118.545 115.700 0.014 0.000 2.594 90 S HA 0.725 5.195 4.470 -0.000 0.000 0.296 90 S C -0.064 174.551 174.600 0.025 0.000 1.124 90 S CA 0.391 58.600 58.200 0.016 0.000 1.011 90 S CB 0.596 63.803 63.200 0.012 0.000 1.016 90 S HN 1.642 nan 8.310 nan 0.000 0.485 91 G N 3.647 112.462 108.800 0.025 0.000 2.828 91 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.463 91 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.463 91 G C -1.026 173.897 174.900 0.038 0.000 1.394 91 G CA -0.791 44.325 45.100 0.027 0.000 0.862 91 G HN 0.715 nan 8.290 nan 0.000 0.540 92 Q N -0.385 119.435 119.800 0.033 0.000 2.289 92 Q HA 0.468 4.808 4.340 -0.000 0.000 0.273 92 Q C 0.391 176.423 176.000 0.055 0.000 1.029 92 Q CA 0.465 56.292 55.803 0.040 0.000 0.896 92 Q CB 0.894 29.641 28.738 0.016 0.000 1.182 92 Q HN 0.472 nan 8.270 nan 0.000 0.385 93 L N 1.505 122.780 121.223 0.087 0.000 2.370 93 L HA 0.425 4.765 4.340 -0.000 0.000 0.266 93 L C 0.657 177.628 176.870 0.167 0.000 1.002 93 L CA -0.964 53.932 54.840 0.094 0.000 0.818 93 L CB 2.079 44.179 42.059 0.068 0.000 1.325 93 L HN 0.629 nan 8.230 nan 0.000 0.418 94 T N -1.725 112.919 114.554 0.151 0.000 2.813 94 T HA 0.189 4.539 4.350 -0.000 0.000 0.297 94 T C 1.262 176.009 174.700 0.078 0.000 1.036 94 T CA -0.729 61.499 62.100 0.213 0.000 1.044 94 T CB 1.260 70.210 68.868 0.136 0.000 0.993 94 T HN 0.263 nan 8.240 nan 0.000 0.535 95 V N 1.535 121.409 119.914 -0.066 0.000 2.332 95 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 95 V C 2.862 178.909 176.094 -0.078 0.000 1.055 95 V CA 2.267 64.490 62.300 -0.129 0.000 1.038 95 V CB -1.039 30.633 31.823 -0.252 0.000 0.651 95 V HN 1.028 nan 8.190 nan 0.000 0.450 96 K N -0.188 120.184 120.400 -0.047 0.000 2.044 96 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 96 K C 2.291 178.866 176.600 -0.042 0.000 1.049 96 K CA 2.036 58.309 56.287 -0.023 0.000 0.927 96 K CB -0.169 32.333 32.500 0.003 0.000 0.713 96 K HN 0.525 nan 8.250 nan 0.000 0.443 97 Q N -0.089 119.689 119.800 -0.037 0.000 2.084 97 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 97 Q C 2.204 178.122 176.000 -0.136 0.000 0.978 97 Q CA 1.951 57.725 55.803 -0.049 0.000 0.844 97 Q CB -0.061 28.671 28.738 -0.010 0.000 0.898 97 Q HN 0.392 nan 8.270 nan 0.000 0.426 98 M N -0.075 119.387 119.600 -0.230 0.000 2.080 98 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 98 M C 2.101 178.001 176.300 -0.667 0.000 1.068 98 M CA 1.543 56.472 55.300 -0.618 0.000 1.109 98 M CB -0.332 31.817 32.600 -0.752 0.000 1.342 98 M HN 0.229 nan 8.290 nan 0.000 0.405 99 I N -0.172 120.210 120.570 -0.314 0.000 2.226 99 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 99 I C 2.203 178.272 176.117 -0.080 0.000 1.100 99 I CA 1.402 62.618 61.300 -0.140 0.000 1.374 99 I CB -0.454 37.526 38.000 -0.034 0.000 1.057 99 I HN 0.334 nan 8.210 nan 0.000 0.413 100 E N 0.531 120.690 120.200 -0.068 0.000 2.077 100 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 100 E C 2.094 178.678 176.600 -0.027 0.000 0.989 100 E CA 1.447 57.834 56.400 -0.021 0.000 0.800 100 E CB -0.091 29.601 29.700 -0.013 0.000 0.746 100 E HN 0.458 nan 8.360 nan 0.000 0.452 101 E N 0.482 120.634 120.200 -0.079 0.000 2.051 101 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 101 E C 2.055 178.633 176.600 -0.036 0.000 0.991 101 E CA 0.966 57.337 56.400 -0.049 0.000 0.799 101 E CB -0.073 29.603 29.700 -0.041 0.000 0.748 101 E HN 0.226 nan 8.360 nan 0.000 0.449 102 A N 1.128 123.885 122.820 -0.105 0.000 1.883 102 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 102 A C 2.177 179.841 177.584 0.135 0.000 1.186 102 A CA 1.608 53.622 52.037 -0.038 0.000 0.624 102 A CB -0.735 18.216 19.000 -0.082 0.000 0.822 102 A HN 0.352 nan 8.150 nan 0.000 0.444 103 I N -0.265 120.397 120.570 0.154 0.000 2.163 103 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 103 I C 3.000 179.217 176.117 0.167 0.000 1.085 103 I CA 1.141 62.569 61.300 0.212 0.000 1.347 103 I CB -0.391 37.699 38.000 0.150 0.000 1.044 103 I HN 0.366 nan 8.210 nan 0.000 0.408 104 A N 0.819 123.693 122.820 0.090 0.000 1.883 104 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 104 A C 2.057 179.673 177.584 0.054 0.000 1.186 104 A CA 2.453 54.528 52.037 0.062 0.000 0.624 104 A CB -1.131 17.889 19.000 0.033 0.000 0.822 104 A HN 0.517 nan 8.150 nan 0.000 0.444 105 N N -1.673 117.042 118.700 0.025 0.000 2.142 105 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 105 N C 1.670 177.180 175.510 -0.000 0.000 1.023 105 N CA 1.259 54.296 53.050 -0.022 0.000 0.852 105 N CB -0.297 38.137 38.487 -0.088 0.000 0.998 105 N HN 0.717 nan 8.380 nan 0.000 0.424 106 H N 0.588 119.730 119.070 0.121 0.000 2.352 106 H HA -0.074 4.482 4.556 0.000 0.000 0.299 106 H C 1.782 177.166 175.328 0.094 0.000 1.097 106 H CA 1.296 57.454 56.048 0.183 0.000 1.311 106 H CB 0.164 30.103 29.762 0.294 0.000 1.377 106 H HN 0.298 nan 8.280 nan 0.000 0.504 107 E N 0.309 120.632 120.200 0.204 0.000 2.077 107 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 107 E C 2.200 178.835 176.600 0.059 0.000 0.989 107 E CA 0.877 57.349 56.400 0.120 0.000 0.800 107 E CB -0.067 29.690 29.700 0.096 0.000 0.746 107 E HN 0.394 nan 8.360 nan 0.000 0.452 108 L N 0.903 122.148 121.223 0.037 0.000 2.017 108 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 108 L C 2.228 179.082 176.870 -0.028 0.000 1.073 108 L CA 1.317 56.158 54.840 0.001 0.000 0.745 108 L CB -0.111 41.944 42.059 -0.006 0.000 0.894 108 L HN 0.131 nan 8.230 nan 0.000 0.432 109 I N -0.241 120.292 120.570 -0.061 0.000 2.226 109 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 109 I C 2.383 178.420 176.117 -0.133 0.000 1.100 109 I CA 1.541 62.742 61.300 -0.165 0.000 1.374 109 I CB -0.248 37.523 38.000 -0.382 0.000 1.057 109 I HN 0.263 nan 8.210 nan 0.000 0.413 110 I N 0.225 120.775 120.570 -0.034 0.000 2.163 110 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 110 I C 2.562 178.775 176.117 0.161 0.000 1.085 110 I CA 1.628 62.986 61.300 0.097 0.000 1.347 110 I CB -0.618 37.475 38.000 0.154 0.000 1.044 110 I HN 0.221 nan 8.210 nan 0.000 0.408 111 T N 0.080 114.669 114.554 0.058 0.000 2.684 111 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 111 T C 1.791 176.504 174.700 0.021 0.000 1.036 111 T CA 1.568 63.684 62.100 0.026 0.000 1.148 111 T CB -0.286 68.578 68.868 -0.007 0.000 0.863 111 T HN 0.412 nan 8.240 nan 0.000 0.436 112 E N 0.492 120.673 120.200 -0.033 0.000 2.077 112 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 112 E C 2.277 178.768 176.600 -0.182 0.000 0.989 112 E CA 0.973 57.316 56.400 -0.094 0.000 0.800 112 E CB -0.197 29.439 29.700 -0.107 0.000 0.746 112 E HN 0.487 nan 8.360 nan 0.000 0.452 113 M N -0.309 119.180 119.600 -0.185 0.000 2.229 113 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 113 M C 1.927 178.079 176.300 -0.247 0.000 1.063 113 M CA 1.348 56.455 55.300 -0.322 0.000 1.114 113 M CB -0.281 32.208 32.600 -0.186 0.000 1.387 113 M HN 0.173 nan 8.290 nan 0.000 0.420 114 H N -0.095 118.907 119.070 -0.112 0.000 2.326 114 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 114 H C 2.138 177.423 175.328 -0.072 0.000 1.081 114 H CA 1.653 57.665 56.048 -0.060 0.000 1.334 114 H CB -0.083 29.660 29.762 -0.032 0.000 1.385 114 H HN 0.404 nan 8.280 nan 0.000 0.504 115 Q N 0.073 119.888 119.800 0.024 0.000 2.050 115 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 115 Q C 1.460 177.418 176.000 -0.070 0.000 0.980 115 Q CA 1.531 57.322 55.803 -0.021 0.000 0.840 115 Q CB 0.118 28.835 28.738 -0.035 0.000 0.898 115 Q HN 0.527 nan 8.270 nan 0.000 0.424 116 D N 0.165 120.449 120.400 -0.194 0.000 2.183 116 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 116 D C 1.721 177.979 176.300 -0.069 0.000 0.969 116 D CA 1.084 54.926 54.000 -0.264 0.000 0.842 116 D CB -0.172 40.181 40.800 -0.745 0.000 0.957 116 D HN 0.248 nan 8.370 nan 0.000 0.484 117 A N 0.936 123.725 122.820 -0.051 0.000 1.902 117 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 117 A C 2.148 179.780 177.584 0.079 0.000 1.181 117 A CA 1.755 53.869 52.037 0.128 0.000 0.623 117 A CB -0.446 18.583 19.000 0.048 0.000 0.818 117 A HN 0.108 nan 8.150 nan 0.000 0.443 118 E N 0.254 120.477 120.200 0.038 0.000 2.106 118 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 118 E C 1.683 178.306 176.600 0.038 0.000 0.984 118 E CA 1.251 57.673 56.400 0.037 0.000 0.806 118 E CB -0.414 29.305 29.700 0.031 0.000 0.750 118 E HN 0.638 nan 8.360 nan 0.000 0.458 119 I N 0.314 120.906 120.570 0.037 0.000 2.163 119 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 119 I C 2.354 178.506 176.117 0.058 0.000 1.085 119 I CA 1.249 62.573 61.300 0.041 0.000 1.347 119 I CB -0.417 37.605 38.000 0.036 0.000 1.044 119 I HN 0.190 nan 8.210 nan 0.000 0.408 120 A N 0.111 122.987 122.820 0.094 0.000 1.902 120 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 120 A C 2.383 179.998 177.584 0.051 0.000 1.181 120 A CA 2.466 54.554 52.037 0.086 0.000 0.623 120 A CB -1.132 17.943 19.000 0.125 0.000 0.818 120 A HN 0.387 nan 8.150 nan 0.000 0.443 121 T N 0.118 114.702 114.554 0.050 0.000 2.720 121 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 121 T C 1.720 176.434 174.700 0.025 0.000 1.037 121 T CA 1.726 63.845 62.100 0.033 0.000 1.144 121 T CB -0.297 68.590 68.868 0.032 0.000 0.864 121 T HN 0.661 nan 8.240 nan 0.000 0.444 122 E N 0.908 121.124 120.200 0.026 0.000 2.204 122 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 122 E C 2.256 178.867 176.600 0.018 0.000 0.989 122 E CA 0.773 57.185 56.400 0.020 0.000 0.824 122 E CB -0.115 29.597 29.700 0.019 0.000 0.756 122 E HN 0.456 nan 8.360 nan 0.000 0.477 123 A N 0.373 123.206 122.820 0.021 0.000 2.206 123 A HA 0.190 4.510 4.320 -0.000 0.000 0.211 123 A C 1.792 179.383 177.584 0.012 0.000 1.158 123 A CA 0.842 52.889 52.037 0.017 0.000 0.761 123 A CB -0.345 18.669 19.000 0.022 0.000 0.801 123 A HN 0.330 nan 8.150 nan 0.000 0.473 124 G N -0.354 108.453 108.800 0.012 0.000 2.148 124 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 124 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 124 G C 0.059 174.961 174.900 0.004 0.000 0.981 124 G CA 0.420 45.525 45.100 0.007 0.000 0.670 124 G HN 0.564 nan 8.290 nan 0.000 0.528 125 D N 0.973 121.377 120.400 0.006 0.000 2.558 125 D HA 0.319 4.959 4.640 -0.000 0.000 0.221 125 D C 2.157 178.453 176.300 -0.008 0.000 1.143 125 D CA -0.190 53.809 54.000 -0.003 0.000 1.010 125 D CB -0.628 40.172 40.800 -0.001 0.000 1.068 125 D HN 0.552 nan 8.370 nan 0.000 0.511 126 I N -0.227 120.337 120.570 -0.010 0.000 2.361 126 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 126 I C 1.862 177.963 176.117 -0.026 0.000 1.133 126 I CA 0.988 62.281 61.300 -0.011 0.000 1.413 126 I CB -0.311 37.684 38.000 -0.009 0.000 1.073 126 I HN 0.207 nan 8.210 nan 0.000 0.424 127 G N 1.161 109.938 108.800 -0.038 0.000 2.421 127 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 127 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 127 G C 1.555 176.396 174.900 -0.099 0.000 1.171 127 G CA 1.415 46.479 45.100 -0.059 0.000 0.775 127 G HN 0.419 nan 8.290 nan 0.000 0.543 128 T N 1.666 116.152 114.554 -0.114 0.000 2.777 128 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 128 T C 2.822 177.400 174.700 -0.204 0.000 1.040 128 T CA 1.417 63.385 62.100 -0.219 0.000 1.141 128 T CB -0.367 68.398 68.868 -0.171 0.000 0.868 128 T HN 0.363 nan 8.240 nan 0.000 0.444 129 A N 1.642 124.439 122.820 -0.037 0.000 1.908 129 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 129 A C 2.082 179.675 177.584 0.015 0.000 1.181 129 A CA 2.237 54.304 52.037 0.050 0.000 0.627 129 A CB -0.900 18.126 19.000 0.044 0.000 0.818 129 A HN 0.550 nan 8.150 nan 0.000 0.445 130 D N -0.875 119.507 120.400 -0.030 0.000 2.117 130 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 130 D C 1.776 178.047 176.300 -0.048 0.000 0.987 130 D CA 1.266 55.248 54.000 -0.031 0.000 0.829 130 D CB -0.174 40.604 40.800 -0.037 0.000 0.961 130 D HN 0.240 nan 8.370 nan 0.000 0.460 131 L N -0.216 120.938 121.223 -0.115 0.000 1.989 131 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 131 L C 1.978 178.805 176.870 -0.070 0.000 1.071 131 L CA 1.790 56.540 54.840 -0.150 0.000 0.749 131 L CB -1.104 40.781 42.059 -0.290 0.000 0.890 131 L HN 0.273 nan 8.230 nan 0.000 0.431 132 Y N -0.813 119.470 120.300 -0.029 0.000 2.224 132 Y HA -0.258 4.292 4.550 -0.000 0.000 0.289 132 Y C 2.469 178.328 175.900 -0.069 0.000 1.146 132 Y CA 1.278 59.353 58.100 -0.041 0.000 1.182 132 Y CB -0.571 37.858 38.460 -0.051 0.000 0.983 132 Y HN 0.233 nan 8.280 nan 0.000 0.524 133 T N -0.160 114.442 114.554 0.081 0.000 2.746 133 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 133 T C 1.838 176.538 174.700 0.000 0.000 1.039 133 T CA 1.533 63.632 62.100 -0.003 0.000 1.142 133 T CB -0.241 68.623 68.868 -0.006 0.000 0.866 133 T HN 0.313 nan 8.240 nan 0.000 0.444 134 R N 0.669 121.175 120.500 0.010 0.000 2.057 134 R HA 0.065 4.405 4.340 -0.000 0.000 0.229 134 R C 2.367 178.680 176.300 0.021 0.000 1.136 134 R CA 1.083 57.186 56.100 0.005 0.000 0.952 134 R CB -0.410 29.885 30.300 -0.008 0.000 0.848 134 R HN 0.328 nan 8.270 nan 0.000 0.430 135 L N 0.415 121.671 121.223 0.054 0.000 2.131 135 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 135 L C 2.515 179.480 176.870 0.158 0.000 1.092 135 L CA 0.768 55.667 54.840 0.099 0.000 0.759 135 L CB -0.459 41.696 42.059 0.159 0.000 0.903 135 L HN 0.174 nan 8.230 nan 0.000 0.435 136 V N -0.063 119.928 119.914 0.128 0.000 2.490 136 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 136 V C 2.397 178.560 176.094 0.116 0.000 1.061 136 V CA 1.764 64.143 62.300 0.132 0.000 1.064 136 V CB -0.167 31.645 31.823 -0.019 0.000 0.670 136 V HN 0.552 nan 8.190 nan 0.000 0.461 137 Q N -0.931 118.900 119.800 0.051 0.000 2.124 137 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 137 Q C 2.201 178.183 176.000 -0.030 0.000 0.977 137 Q CA 2.079 57.897 55.803 0.026 0.000 0.850 137 Q CB -0.333 28.411 28.738 0.010 0.000 0.901 137 Q HN 0.618 nan 8.270 nan 0.000 0.429 138 T N -0.204 114.290 114.554 -0.099 0.000 2.777 138 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 138 T C 1.310 175.678 174.700 -0.554 0.000 1.040 138 T CA 1.486 63.386 62.100 -0.334 0.000 1.141 138 T CB -0.281 68.375 68.868 -0.353 0.000 0.868 138 T HN 0.395 nan 8.240 nan 0.000 0.444 139 H N 1.064 120.004 119.070 -0.218 0.000 2.387 139 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 139 H C 2.614 177.885 175.328 -0.096 0.000 1.090 139 H CA 1.431 57.420 56.048 -0.097 0.000 1.332 139 H CB -0.023 29.835 29.762 0.160 0.000 1.386 139 H HN 0.406 nan 8.280 nan 0.000 0.516 140 Q N 0.219 120.079 119.800 0.099 0.000 2.119 140 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 140 Q C 2.207 178.305 176.000 0.163 0.000 0.972 140 Q CA 1.204 57.084 55.803 0.128 0.000 0.847 140 Q CB 0.056 28.868 28.738 0.124 0.000 0.903 140 Q HN 0.375 nan 8.270 nan 0.000 0.433 141 K N 0.301 120.760 120.400 0.098 0.000 2.026 141 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 141 K C 1.734 178.467 176.600 0.221 0.000 1.048 141 K CA 1.536 57.964 56.287 0.236 0.000 0.929 141 K CB -0.089 32.446 32.500 0.058 0.000 0.713 141 K HN 0.407 nan 8.250 nan 0.000 0.439 142 H N -0.648 118.356 119.070 -0.110 0.000 2.352 142 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 142 H C 2.416 177.690 175.328 -0.088 0.000 1.097 142 H CA 1.303 57.216 56.048 -0.225 0.000 1.311 142 H CB 0.042 29.509 29.762 -0.491 0.000 1.377 142 H HN 0.202 nan 8.280 nan 0.000 0.504 143 R N 0.574 121.099 120.500 0.042 0.000 2.073 143 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 143 R C 2.284 178.759 176.300 0.291 0.000 1.134 143 R CA 1.827 58.023 56.100 0.160 0.000 0.952 143 R CB -0.395 30.011 30.300 0.176 0.000 0.850 143 R HN 0.428 nan 8.270 nan 0.000 0.433 144 W N 0.901 122.306 121.300 0.176 0.000 2.333 144 W HA -0.195 4.465 4.660 -0.000 0.000 0.316 144 W C 1.541 178.212 176.519 0.253 0.000 1.215 144 W CA 1.244 58.703 57.345 0.191 0.000 1.278 144 W CB -0.929 28.640 29.460 0.181 0.000 1.154 144 W HN 0.037 nan 8.180 nan 0.000 0.486 145 F N 0.773 120.532 119.950 -0.318 0.000 2.065 145 F HA -0.261 4.266 4.527 0.000 0.000 0.298 145 F C 2.488 178.288 175.800 -0.001 0.000 1.112 145 F CA 2.340 60.109 58.000 -0.386 0.000 1.212 145 F CB -1.358 37.511 39.000 -0.220 0.000 0.975 145 F HN -0.131 nan 8.300 nan 0.000 0.476 146 L N -0.503 120.889 121.223 0.282 0.000 2.046 146 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 146 L C 2.362 179.371 176.870 0.231 0.000 1.077 146 L CA 1.520 56.512 54.840 0.253 0.000 0.747 146 L CB -0.654 41.536 42.059 0.219 0.000 0.896 146 L HN 0.058 nan 8.230 nan 0.000 0.432 147 K N -0.427 120.084 120.400 0.186 0.000 2.097 147 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 147 K C 2.083 178.747 176.600 0.107 0.000 1.049 147 K CA 1.078 57.457 56.287 0.153 0.000 0.933 147 K CB -0.061 32.545 32.500 0.178 0.000 0.717 147 K HN 0.212 nan 8.250 nan 0.000 0.442 148 E N 0.359 120.579 120.200 0.034 0.000 2.118 148 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 148 E C 1.834 178.357 176.600 -0.127 0.000 0.992 148 E CA 1.226 57.564 56.400 -0.103 0.000 0.804 148 E CB -0.296 29.198 29.700 -0.342 0.000 0.741 148 E HN 0.307 nan 8.360 nan 0.000 0.458 149 F N 0.507 120.396 119.950 -0.102 0.000 2.333 149 F HA -0.102 4.425 4.527 0.000 0.000 0.300 149 F C 2.177 177.949 175.800 -0.047 0.000 1.083 149 F CA 0.732 58.681 58.000 -0.084 0.000 1.395 149 F CB -0.081 38.868 39.000 -0.085 0.000 1.056 149 F HN -0.022 nan 8.300 nan 0.000 0.529 150 L N -1.106 120.197 121.223 0.135 0.000 2.529 150 L HA 0.232 4.572 4.340 -0.000 0.000 0.223 150 L C 1.338 178.233 176.870 0.042 0.000 1.113 150 L CA -0.328 54.561 54.840 0.082 0.000 0.861 150 L CB -0.756 41.352 42.059 0.080 0.000 1.012 150 L HN -0.039 nan 8.230 nan 0.000 0.461 151 A N 0.957 123.788 122.820 0.018 0.000 2.425 151 A HA 0.317 4.637 4.320 -0.000 0.000 0.242 151 A C 0.166 177.744 177.584 -0.009 0.000 1.077 151 A CA 0.235 52.273 52.037 0.001 0.000 0.781 151 A CB 0.369 19.360 19.000 -0.016 0.000 1.020 151 A HN 0.199 nan 8.150 nan 0.000 0.494 152 K N -0.499 119.898 120.400 -0.005 0.000 2.346 152 K HA 0.638 4.958 4.320 -0.000 0.000 0.238 152 K C 0.576 177.169 176.600 -0.012 0.000 1.039 152 K CA -0.277 56.006 56.287 -0.008 0.000 0.861 152 K CB 1.633 34.134 32.500 0.002 0.000 1.278 152 K HN 1.530 nan 8.250 nan 0.000 0.460 153 G N 1.913 110.705 108.800 -0.012 0.000 2.182 153 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 153 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 153 G C 0.220 175.107 174.900 -0.020 0.000 1.042 153 G CA 0.848 45.941 45.100 -0.013 0.000 0.775 153 G HN 0.855 nan 8.290 nan 0.000 0.501 154 D N -1.222 119.160 120.400 -0.029 0.000 2.269 154 D HA 0.307 4.947 4.640 -0.000 0.000 0.208 154 D C 2.066 178.348 176.300 -0.031 0.000 0.963 154 D CA 1.342 55.319 54.000 -0.039 0.000 0.864 154 D CB -0.397 40.368 40.800 -0.059 0.000 0.936 154 D HN 1.601 nan 8.370 nan 0.000 0.505 155 G N -0.458 108.328 108.800 -0.023 0.000 2.176 155 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 155 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 155 G C 0.838 175.728 174.900 -0.017 0.000 0.979 155 G CA 0.559 45.649 45.100 -0.017 0.000 0.641 155 G HN 0.418 nan 8.290 nan 0.000 0.530 156 L N -0.663 120.547 121.223 -0.022 0.000 2.515 156 L HA 0.335 4.675 4.340 -0.000 0.000 0.202 156 L C 2.325 179.186 176.870 -0.015 0.000 1.056 156 L CA 1.189 56.017 54.840 -0.019 0.000 0.847 156 L CB 0.288 42.331 42.059 -0.027 0.000 1.131 156 L HN 0.537 nan 8.230 nan 0.000 0.484 157 V N -4.937 114.966 119.914 -0.017 0.000 3.382 157 V HA 0.381 4.501 4.120 -0.000 0.000 0.296 157 V C 0.326 176.415 176.094 -0.007 0.000 1.529 157 V CA 0.200 62.495 62.300 -0.010 0.000 1.048 157 V CB 0.153 31.971 31.823 -0.009 0.000 0.878 157 V HN 0.308 nan 8.190 nan 0.000 0.442 158 S N 0.000 115.692 115.700 -0.013 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 158 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517