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 1sof_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGDKIVIQH LNKILGNELI AINQYFLHAR MYEDWGLEKL GKHEYHESID DATA SEQUENCE EMKHADKLIK RILFLEGLPN LQELGKLLIG EHTKEMLECD LKLEQAGLPD DATA SEQUENCE LKAAIAYCES VGDYASRELL EDILESEEDH IDWLETQLDL IDKIGLENYL DATA SEQUENCE QSQMD 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 0.000 176.118 176.300 -0.303 0.000 1.140 1 M CA 0.000 55.137 55.300 -0.272 0.000 0.988 1 M CB 0.000 32.378 32.600 -0.370 0.000 1.302 2 K N 2.889 123.189 120.400 -0.167 0.000 2.437 2 K HA 0.337 4.657 4.320 -0.000 0.000 0.277 2 K C 0.402 176.913 176.600 -0.148 0.000 1.073 2 K CA 1.008 57.214 56.287 -0.134 0.000 1.105 2 K CB 0.416 32.868 32.500 -0.079 0.000 0.881 2 K HN 0.664 nan 8.250 nan 0.000 0.475 3 G N 2.430 111.139 108.800 -0.151 0.000 2.522 3 G HA2 0.112 4.072 3.960 -0.000 0.000 0.304 3 G HA3 0.112 4.072 3.960 -0.000 0.000 0.304 3 G C -0.921 173.945 174.900 -0.057 0.000 1.210 3 G CA -0.688 44.339 45.100 -0.122 0.000 0.960 3 G HN 0.660 nan 8.290 nan 0.000 0.497 4 D N -0.717 119.670 120.400 -0.021 0.000 2.417 4 D HA 0.129 4.769 4.640 -0.000 0.000 0.250 4 D C 1.552 177.878 176.300 0.043 0.000 1.166 4 D CA 0.022 54.039 54.000 0.028 0.000 0.881 4 D CB 0.863 41.708 40.800 0.075 0.000 1.164 4 D HN 0.314 nan 8.370 nan 0.000 0.467 5 K N 3.025 123.440 120.400 0.024 0.000 2.044 5 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 5 K C 1.837 178.423 176.600 -0.024 0.000 1.049 5 K CA 1.120 57.405 56.287 -0.004 0.000 0.927 5 K CB -0.112 32.378 32.500 -0.016 0.000 0.713 5 K HN 0.592 nan 8.250 nan 0.000 0.443 6 I N 0.921 121.482 120.570 -0.015 0.000 2.286 6 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 6 I C 2.278 178.318 176.117 -0.128 0.000 1.115 6 I CA 0.874 62.056 61.300 -0.197 0.000 1.392 6 I CB -0.301 37.449 38.000 -0.417 0.000 1.065 6 I HN -0.044 nan 8.210 nan 0.000 0.418 7 V N 1.376 121.403 119.914 0.188 0.000 2.295 7 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 7 V C 2.341 178.509 176.094 0.123 0.000 1.049 7 V CA 1.913 64.379 62.300 0.275 0.000 1.024 7 V CB -0.389 31.578 31.823 0.240 0.000 0.648 7 V HN 0.330 nan 8.190 nan 0.000 0.447 8 I N -0.496 120.104 120.570 0.050 0.000 2.264 8 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 8 I C 2.657 178.765 176.117 -0.015 0.000 1.111 8 I CA 1.560 62.869 61.300 0.015 0.000 1.382 8 I CB -0.381 37.613 38.000 -0.009 0.000 1.060 8 I HN 0.405 nan 8.210 nan 0.000 0.418 9 Q N -0.354 119.401 119.800 -0.076 0.000 2.079 9 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 9 Q C 2.282 178.202 176.000 -0.134 0.000 0.974 9 Q CA 1.160 56.878 55.803 -0.141 0.000 0.840 9 Q CB -0.082 28.509 28.738 -0.244 0.000 0.898 9 Q HN 0.581 nan 8.270 nan 0.000 0.430 10 H N 0.020 119.041 119.070 -0.081 0.000 2.321 10 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 10 H C 2.097 177.413 175.328 -0.019 0.000 1.087 10 H CA 1.081 57.094 56.048 -0.058 0.000 1.319 10 H CB 0.026 29.760 29.762 -0.046 0.000 1.379 10 H HN 0.141 nan 8.280 nan 0.000 0.501 11 L N 1.047 122.347 121.223 0.128 0.000 2.079 11 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 11 L C 2.004 178.901 176.870 0.045 0.000 1.081 11 L CA 1.425 56.310 54.840 0.076 0.000 0.752 11 L CB -1.133 40.965 42.059 0.065 0.000 0.896 11 L HN 0.276 nan 8.230 nan 0.000 0.433 12 N N -1.143 117.571 118.700 0.023 0.000 2.244 12 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 12 N C 1.673 177.186 175.510 0.006 0.000 1.016 12 N CA 0.671 53.724 53.050 0.005 0.000 0.866 12 N CB 0.107 38.585 38.487 -0.015 0.000 0.980 12 N HN 0.359 nan 8.380 nan 0.000 0.430 13 K N 0.512 120.919 120.400 0.011 0.000 2.062 13 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 13 K C 1.714 178.332 176.600 0.030 0.000 1.051 13 K CA 0.737 57.033 56.287 0.015 0.000 0.941 13 K CB 0.041 32.555 32.500 0.023 0.000 0.719 13 K HN 0.156 nan 8.250 nan 0.000 0.440 14 I N 1.451 122.048 120.570 0.046 0.000 2.286 14 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 14 I C 2.394 178.531 176.117 0.033 0.000 1.115 14 I CA 0.979 62.304 61.300 0.042 0.000 1.392 14 I CB -0.916 37.109 38.000 0.042 0.000 1.065 14 I HN 0.145 nan 8.210 nan 0.000 0.418 15 L N 1.613 122.853 121.223 0.028 0.000 2.046 15 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 15 L C 2.420 179.295 176.870 0.008 0.000 1.077 15 L CA 2.200 57.053 54.840 0.021 0.000 0.747 15 L CB -1.329 40.740 42.059 0.017 0.000 0.896 15 L HN 0.206 nan 8.230 nan 0.000 0.432 16 G N -0.977 107.826 108.800 0.004 0.000 2.432 16 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.219 16 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.219 16 G C 1.411 176.307 174.900 -0.008 0.000 1.135 16 G CA 0.972 46.068 45.100 -0.006 0.000 0.767 16 G HN 0.599 nan 8.290 nan 0.000 0.550 17 N N 0.243 118.945 118.700 0.005 0.000 2.142 17 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 17 N C 2.051 177.557 175.510 -0.007 0.000 1.023 17 N CA 0.960 54.014 53.050 0.006 0.000 0.852 17 N CB -0.041 38.463 38.487 0.028 0.000 0.998 17 N HN 0.279 nan 8.380 nan 0.000 0.424 18 E N 1.460 121.665 120.200 0.008 0.000 2.077 18 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 18 E C 2.230 178.799 176.600 -0.051 0.000 0.989 18 E CA 0.673 57.075 56.400 0.003 0.000 0.800 18 E CB -0.422 29.307 29.700 0.049 0.000 0.746 18 E HN 0.432 nan 8.360 nan 0.000 0.452 19 L N 0.777 121.975 121.223 -0.042 0.000 2.129 19 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 19 L C 2.549 179.366 176.870 -0.088 0.000 1.087 19 L CA 0.939 55.743 54.840 -0.060 0.000 0.757 19 L CB -0.476 41.557 42.059 -0.044 0.000 0.896 19 L HN 0.105 nan 8.230 nan 0.000 0.434 20 I N -0.444 120.073 120.570 -0.088 0.000 2.233 20 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 20 I C 2.857 178.849 176.117 -0.208 0.000 1.093 20 I CA 0.999 62.233 61.300 -0.109 0.000 1.380 20 I CB -0.539 37.418 38.000 -0.072 0.000 1.067 20 I HN 0.183 nan 8.210 nan 0.000 0.413 21 A N 1.600 124.252 122.820 -0.281 0.000 1.873 21 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 21 A C 2.304 179.477 177.584 -0.684 0.000 1.193 21 A CA 1.806 53.441 52.037 -0.670 0.000 0.629 21 A CB -1.038 17.671 19.000 -0.484 0.000 0.826 21 A HN 0.360 nan 8.150 nan 0.000 0.447 22 I N -0.073 120.309 120.570 -0.313 0.000 2.087 22 I HA -0.378 3.791 4.170 -0.000 0.000 0.240 22 I C 2.278 178.351 176.117 -0.072 0.000 1.054 22 I CA 2.048 63.260 61.300 -0.146 0.000 1.311 22 I CB -0.599 37.339 38.000 -0.102 0.000 1.024 22 I HN 0.361 nan 8.210 nan 0.000 0.402 23 N N 0.132 118.769 118.700 -0.105 0.000 2.142 23 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 23 N C 1.746 177.231 175.510 -0.042 0.000 1.023 23 N CA 1.039 54.059 53.050 -0.050 0.000 0.852 23 N CB -0.294 38.148 38.487 -0.075 0.000 0.998 23 N HN 0.414 nan 8.380 nan 0.000 0.424 24 Q N -0.650 119.060 119.800 -0.150 0.000 2.020 24 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 24 Q C 1.202 177.170 176.000 -0.054 0.000 0.982 24 Q CA 1.315 57.006 55.803 -0.187 0.000 0.838 24 Q CB -0.104 28.529 28.738 -0.175 0.000 0.899 24 Q HN 0.393 nan 8.270 nan 0.000 0.423 25 Y N -0.708 119.602 120.300 0.017 0.000 2.293 25 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 25 Y C 1.942 177.897 175.900 0.091 0.000 1.137 25 Y CA 0.424 58.589 58.100 0.108 0.000 1.202 25 Y CB -0.884 37.654 38.460 0.130 0.000 0.990 25 Y HN 0.217 nan 8.280 nan 0.000 0.537 26 F N -0.281 119.743 119.950 0.124 0.000 2.186 26 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 26 F C 2.220 178.049 175.800 0.047 0.000 1.090 26 F CA 0.875 58.932 58.000 0.096 0.000 1.307 26 F CB -0.338 38.688 39.000 0.042 0.000 1.019 26 F HN 0.033 nan 8.300 nan 0.000 0.489 27 L N -0.510 120.778 121.223 0.109 0.000 2.109 27 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 27 L C 2.390 179.207 176.870 -0.088 0.000 1.086 27 L CA 1.861 56.691 54.840 -0.015 0.000 0.760 27 L CB -1.045 40.966 42.059 -0.080 0.000 0.910 27 L HN 0.073 nan 8.230 nan 0.000 0.437 28 H N -0.229 118.789 119.070 -0.085 0.000 2.357 28 H HA 0.044 4.600 4.556 -0.000 0.000 0.301 28 H C 2.215 177.359 175.328 -0.306 0.000 1.082 28 H CA 1.166 57.049 56.048 -0.275 0.000 1.342 28 H CB -0.677 29.017 29.762 -0.115 0.000 1.389 28 H HN 0.482 nan 8.280 nan 0.000 0.511 29 A N 1.649 124.500 122.820 0.053 0.000 1.865 29 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 29 A C 2.440 179.973 177.584 -0.085 0.000 1.191 29 A CA 1.571 53.644 52.037 0.060 0.000 0.623 29 A CB -0.185 18.795 19.000 -0.033 0.000 0.826 29 A HN 0.181 nan 8.150 nan 0.000 0.444 30 R N -0.772 119.603 120.500 -0.208 0.000 2.115 30 R HA 0.027 4.367 4.340 -0.000 0.000 0.230 30 R C 2.088 178.246 176.300 -0.236 0.000 1.111 30 R CA 1.353 57.332 56.100 -0.202 0.000 0.976 30 R CB -0.894 29.306 30.300 -0.165 0.000 0.870 30 R HN 0.670 nan 8.270 nan 0.000 0.445 31 M N -0.899 118.489 119.600 -0.355 0.000 2.099 31 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 31 M C 1.952 177.807 176.300 -0.742 0.000 1.067 31 M CA 1.734 56.623 55.300 -0.686 0.000 1.124 31 M CB -0.456 31.639 32.600 -0.842 0.000 1.353 31 M HN 0.073 nan 8.290 nan 0.000 0.410 32 Y N 0.213 120.303 120.300 -0.350 0.000 2.097 32 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 32 Y C 2.507 178.394 175.900 -0.022 0.000 1.152 32 Y CA 1.214 59.270 58.100 -0.073 0.000 1.136 32 Y CB -0.258 38.218 38.460 0.026 0.000 0.975 32 Y HN 0.223 nan 8.280 nan 0.000 0.498 33 E N 0.428 120.677 120.200 0.082 0.000 2.033 33 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 33 E C 1.738 178.355 176.600 0.029 0.000 1.011 33 E CA 1.895 58.308 56.400 0.023 0.000 0.815 33 E CB -0.325 29.339 29.700 -0.060 0.000 0.755 33 E HN 0.351 nan 8.360 nan 0.000 0.451 34 D N -1.046 119.325 120.400 -0.048 0.000 2.158 34 D HA -0.197 4.442 4.640 -0.000 0.000 0.197 34 D C 1.180 177.571 176.300 0.151 0.000 0.995 34 D CA 1.204 55.193 54.000 -0.018 0.000 0.846 34 D CB -0.072 40.646 40.800 -0.137 0.000 0.941 34 D HN 0.301 nan 8.370 nan 0.000 0.456 35 W N -0.103 121.236 121.300 0.065 0.000 2.800 35 W HA 0.324 4.984 4.660 -0.000 0.000 0.249 35 W C 1.745 178.300 176.519 0.059 0.000 1.294 35 W CA 1.136 58.524 57.345 0.070 0.000 1.402 35 W CB -0.590 28.935 29.460 0.108 0.000 1.126 35 W HN 0.258 nan 8.180 nan 0.000 0.652 36 G N -0.232 108.723 108.800 0.257 0.000 2.144 36 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 36 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 36 G C -0.246 174.730 174.900 0.126 0.000 0.988 36 G CA -0.392 44.797 45.100 0.149 0.000 0.659 36 G HN 0.014 nan 8.290 nan 0.000 0.522 37 L N 1.916 123.247 121.223 0.180 0.000 2.512 37 L HA 0.410 4.750 4.340 -0.000 0.000 0.247 37 L C 1.543 178.439 176.870 0.043 0.000 1.204 37 L CA -0.146 54.757 54.840 0.105 0.000 1.153 37 L CB 0.036 42.194 42.059 0.165 0.000 1.415 37 L HN 0.358 nan 8.230 nan 0.000 0.406 38 E N 0.994 121.203 120.200 0.014 0.000 2.048 38 E HA -0.306 4.044 4.350 -0.000 0.000 0.202 38 E C 1.720 178.297 176.600 -0.038 0.000 1.021 38 E CA 1.707 58.098 56.400 -0.014 0.000 0.825 38 E CB 0.149 29.836 29.700 -0.021 0.000 0.756 38 E HN 0.469 nan 8.360 nan 0.000 0.454 39 K N 0.418 120.789 120.400 -0.048 0.000 2.113 39 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 39 K C 2.144 178.723 176.600 -0.036 0.000 1.047 39 K CA 0.932 57.193 56.287 -0.043 0.000 0.928 39 K CB -0.050 32.417 32.500 -0.054 0.000 0.716 39 K HN 0.011 nan 8.250 nan 0.000 0.446 40 L N 0.177 121.337 121.223 -0.104 0.000 2.131 40 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 40 L C 2.173 178.974 176.870 -0.116 0.000 1.087 40 L CA 1.866 56.582 54.840 -0.206 0.000 0.767 40 L CB -0.901 40.805 42.059 -0.587 0.000 0.917 40 L HN 0.266 nan 8.230 nan 0.000 0.441 41 G N -1.048 107.746 108.800 -0.011 0.000 2.402 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 41 G C 1.715 176.621 174.900 0.010 0.000 1.162 41 G CA 0.721 45.879 45.100 0.096 0.000 0.777 41 G HN 0.358 nan 8.290 nan 0.000 0.539 42 K N -0.309 120.050 120.400 -0.067 0.000 2.097 42 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 42 K C 2.145 178.572 176.600 -0.289 0.000 1.049 42 K CA 1.217 57.395 56.287 -0.181 0.000 0.933 42 K CB -0.339 32.048 32.500 -0.189 0.000 0.717 42 K HN 0.400 nan 8.250 nan 0.000 0.442 43 H N 0.712 119.628 119.070 -0.256 0.000 2.363 43 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 43 H C 1.705 176.852 175.328 -0.303 0.000 1.074 43 H CA 1.181 57.010 56.048 -0.365 0.000 1.354 43 H CB 0.458 29.932 29.762 -0.481 0.000 1.397 43 H HN 0.247 nan 8.280 nan 0.000 0.516 44 E N 0.167 120.387 120.200 0.034 0.000 2.110 44 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 44 E C 2.071 178.697 176.600 0.043 0.000 0.988 44 E CA 0.612 57.063 56.400 0.085 0.000 0.804 44 E CB -0.557 29.314 29.700 0.286 0.000 0.745 44 E HN 0.507 nan 8.360 nan 0.000 0.458 45 Y N 1.321 121.555 120.300 -0.111 0.000 2.165 45 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 45 Y C 2.114 178.022 175.900 0.014 0.000 1.155 45 Y CA 1.976 60.012 58.100 -0.107 0.000 1.164 45 Y CB -0.453 37.907 38.460 -0.166 0.000 0.978 45 Y HN 0.233 nan 8.280 nan 0.000 0.513 46 H N -1.235 117.689 119.070 -0.243 0.000 2.395 46 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 46 H C 1.999 177.109 175.328 -0.364 0.000 1.070 46 H CA 0.653 56.487 56.048 -0.358 0.000 1.356 46 H CB 0.271 29.814 29.762 -0.366 0.000 1.401 46 H HN 0.268 nan 8.280 nan 0.000 0.524 47 E N 0.528 120.577 120.200 -0.251 0.000 2.110 47 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 47 E C 2.383 178.947 176.600 -0.059 0.000 0.988 47 E CA 0.708 56.934 56.400 -0.289 0.000 0.804 47 E CB -0.330 29.052 29.700 -0.531 0.000 0.745 47 E HN 0.238 nan 8.360 nan 0.000 0.458 48 S N 0.435 116.150 115.700 0.026 0.000 2.353 48 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 48 S C 1.928 176.497 174.600 -0.052 0.000 1.035 48 S CA 0.972 59.232 58.200 0.100 0.000 1.025 48 S CB -0.075 63.223 63.200 0.164 0.000 0.902 48 S HN 0.117 nan 8.310 nan 0.000 0.440 49 I N 1.706 122.159 120.570 -0.196 0.000 2.361 49 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 49 I C 2.131 178.118 176.117 -0.217 0.000 1.133 49 I CA 1.370 62.535 61.300 -0.226 0.000 1.413 49 I CB -1.626 36.185 38.000 -0.316 0.000 1.073 49 I HN 0.342 nan 8.210 nan 0.000 0.424 50 D N 0.718 120.970 120.400 -0.246 0.000 2.097 50 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 50 D C 2.112 178.114 176.300 -0.497 0.000 0.984 50 D CA 0.974 54.763 54.000 -0.352 0.000 0.826 50 D CB 0.176 40.776 40.800 -0.333 0.000 0.973 50 D HN 0.154 nan 8.370 nan 0.000 0.460 51 E N -0.190 119.836 120.200 -0.291 0.000 2.153 51 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 51 E C 2.172 178.691 176.600 -0.136 0.000 0.988 51 E CA 0.614 56.898 56.400 -0.194 0.000 0.811 51 E CB -0.280 29.384 29.700 -0.059 0.000 0.746 51 E HN 0.476 nan 8.360 nan 0.000 0.466 52 M N 0.359 119.880 119.600 -0.132 0.000 2.159 52 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 52 M C 2.137 178.390 176.300 -0.078 0.000 1.063 52 M CA 1.449 56.694 55.300 -0.093 0.000 1.110 52 M CB -0.183 32.359 32.600 -0.097 0.000 1.374 52 M HN -0.055 nan 8.290 nan 0.000 0.411 53 K N -0.763 119.561 120.400 -0.126 0.000 2.097 53 K HA -0.134 4.185 4.320 -0.000 0.000 0.205 53 K C 1.673 178.300 176.600 0.044 0.000 1.050 53 K CA 1.290 57.536 56.287 -0.070 0.000 0.938 53 K CB -0.269 32.166 32.500 -0.109 0.000 0.718 53 K HN 0.539 nan 8.250 nan 0.000 0.442 54 H N -0.329 118.732 119.070 -0.015 0.000 2.326 54 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 54 H C 2.171 177.498 175.328 -0.002 0.000 1.081 54 H CA 0.657 56.704 56.048 -0.002 0.000 1.334 54 H CB 0.058 29.826 29.762 0.010 0.000 1.385 54 H HN 0.258 nan 8.280 nan 0.000 0.504 55 A N 1.015 123.905 122.820 0.117 0.000 1.902 55 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 55 A C 1.999 179.606 177.584 0.038 0.000 1.181 55 A CA 1.973 54.044 52.037 0.056 0.000 0.623 55 A CB -0.460 18.549 19.000 0.017 0.000 0.818 55 A HN 0.396 nan 8.150 nan 0.000 0.443 56 D N -0.435 119.981 120.400 0.026 0.000 2.104 56 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 56 D C 1.904 178.221 176.300 0.028 0.000 0.994 56 D CA 1.710 55.719 54.000 0.015 0.000 0.830 56 D CB -0.161 40.639 40.800 0.001 0.000 0.959 56 D HN 0.475 nan 8.370 nan 0.000 0.452 57 K N -0.481 119.946 120.400 0.045 0.000 2.097 57 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 57 K C 2.318 178.945 176.600 0.046 0.000 1.049 57 K CA 0.740 57.054 56.287 0.044 0.000 0.933 57 K CB -0.108 32.426 32.500 0.056 0.000 0.717 57 K HN 0.206 nan 8.250 nan 0.000 0.442 58 L N 0.713 121.966 121.223 0.049 0.000 2.093 58 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 58 L C 2.257 179.155 176.870 0.046 0.000 1.085 58 L CA 1.056 55.924 54.840 0.047 0.000 0.755 58 L CB -0.358 41.727 42.059 0.043 0.000 0.904 58 L HN 0.182 nan 8.230 nan 0.000 0.435 59 I N -0.220 120.372 120.570 0.037 0.000 2.142 59 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 59 I C 2.540 178.685 176.117 0.046 0.000 1.078 59 I CA 1.472 62.792 61.300 0.033 0.000 1.343 59 I CB -0.336 37.676 38.000 0.020 0.000 1.046 59 I HN 0.198 nan 8.210 nan 0.000 0.405 60 K N 0.338 120.765 120.400 0.044 0.000 2.074 60 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 60 K C 2.275 178.936 176.600 0.102 0.000 1.048 60 K CA 1.543 57.862 56.287 0.054 0.000 0.926 60 K CB -0.209 32.306 32.500 0.026 0.000 0.713 60 K HN 0.033 nan 8.250 nan 0.000 0.444 61 R N 1.393 121.957 120.500 0.106 0.000 2.096 61 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 61 R C 1.882 178.275 176.300 0.156 0.000 1.127 61 R CA 1.299 57.498 56.100 0.166 0.000 0.968 61 R CB -0.439 29.934 30.300 0.122 0.000 0.861 61 R HN 0.191 nan 8.270 nan 0.000 0.440 62 I N -0.116 120.510 120.570 0.094 0.000 2.179 62 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 62 I C 1.566 177.718 176.117 0.059 0.000 1.088 62 I CA 0.778 62.113 61.300 0.059 0.000 1.357 62 I CB -0.247 37.777 38.000 0.039 0.000 1.051 62 I HN 0.153 nan 8.210 nan 0.000 0.409 63 L N -0.189 121.082 121.223 0.080 0.000 2.083 63 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 63 L C 2.486 179.433 176.870 0.128 0.000 1.083 63 L CA 1.909 56.797 54.840 0.080 0.000 0.752 63 L CB -1.576 40.528 42.059 0.075 0.000 0.899 63 L HN 0.259 nan 8.230 nan 0.000 0.433 64 F N 0.757 120.710 119.950 0.005 0.000 2.102 64 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 64 F C 2.016 177.820 175.800 0.006 0.000 1.105 64 F CA 1.110 59.113 58.000 0.005 0.000 1.239 64 F CB -0.420 38.584 39.000 0.007 0.000 0.991 64 F HN -0.025 nan 8.300 nan 0.000 0.474 65 L N 1.345 122.442 121.223 -0.209 0.000 2.675 65 L HA -0.010 4.330 4.340 -0.000 0.000 0.238 65 L C 0.664 177.431 176.870 -0.171 0.000 1.155 65 L CA 0.796 55.449 54.840 -0.311 0.000 0.881 65 L CB -1.800 40.170 42.059 -0.149 0.000 1.008 65 L HN 0.295 nan 8.230 nan 0.000 0.443 66 E N -1.259 118.879 120.200 -0.103 0.000 2.513 66 E HA -0.201 4.149 4.350 -0.000 0.000 0.257 66 E C 0.837 177.416 176.600 -0.036 0.000 1.098 66 E CA 0.369 56.737 56.400 -0.054 0.000 0.752 66 E CB -1.553 28.104 29.700 -0.072 0.000 1.324 66 E HN 0.589 nan 8.360 nan 0.000 0.403 67 G N -0.163 108.623 108.800 -0.023 0.000 2.613 67 G HA2 0.693 4.652 3.960 -0.000 0.000 0.303 67 G HA3 0.693 4.652 3.960 -0.000 0.000 0.303 67 G C -0.550 174.346 174.900 -0.006 0.000 1.312 67 G CA -0.813 44.277 45.100 -0.017 0.000 1.036 67 G HN 0.052 nan 8.290 nan 0.000 0.513 68 L N 1.525 122.743 121.223 -0.008 0.000 2.316 68 L HA 0.318 4.658 4.340 -0.000 0.000 0.280 68 L C -2.012 174.856 176.870 -0.004 0.000 1.006 68 L CA -1.507 53.330 54.840 -0.005 0.000 0.836 68 L CB 2.230 44.283 42.059 -0.010 0.000 1.221 68 L HN 0.281 nan 8.230 nan 0.000 0.418 69 P HA -0.066 nan 4.420 nan 0.000 0.269 69 P C -0.691 176.605 177.300 -0.006 0.000 1.205 69 P CA 0.087 63.187 63.100 0.001 0.000 0.780 69 P CB 0.442 32.144 31.700 0.004 0.000 0.858 70 N N 1.776 120.471 118.700 -0.007 0.000 2.904 70 N HA 0.135 4.875 4.740 -0.000 0.000 0.257 70 N C 0.665 176.167 175.510 -0.013 0.000 1.363 70 N CA -0.100 52.943 53.050 -0.012 0.000 0.856 70 N CB -0.106 38.373 38.487 -0.014 0.000 1.166 70 N HN 0.222 nan 8.380 nan 0.000 0.499 71 L N 0.424 121.638 121.223 -0.015 0.000 2.072 71 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 71 L C 2.239 179.096 176.870 -0.022 0.000 1.079 71 L CA 0.527 55.355 54.840 -0.020 0.000 0.752 71 L CB -0.342 41.704 42.059 -0.022 0.000 0.906 71 L HN 0.345 nan 8.230 nan 0.000 0.436 72 Q N 1.522 121.310 119.800 -0.020 0.000 2.182 72 Q HA -0.197 4.143 4.340 -0.000 0.000 0.213 72 Q C 0.330 176.317 176.000 -0.021 0.000 1.000 72 Q CA 1.565 57.356 55.803 -0.020 0.000 0.889 72 Q CB -0.241 28.486 28.738 -0.018 0.000 0.932 72 Q HN 0.505 nan 8.270 nan 0.000 0.415 73 E N 0.178 120.366 120.200 -0.020 0.000 2.167 73 E HA 0.207 4.556 4.350 -0.000 0.000 0.284 73 E C -0.843 175.744 176.600 -0.022 0.000 1.016 73 E CA -0.415 55.974 56.400 -0.019 0.000 0.817 73 E CB 1.029 30.718 29.700 -0.018 0.000 1.080 73 E HN 0.125 nan 8.360 nan 0.000 0.397 74 L N 3.938 125.147 121.223 -0.023 0.000 2.277 74 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 74 L C 0.456 177.313 176.870 -0.021 0.000 1.028 74 L CA 0.018 54.842 54.840 -0.026 0.000 0.835 74 L CB 0.673 42.713 42.059 -0.031 0.000 1.215 74 L HN 0.659 nan 8.230 nan 0.000 0.425 75 G N 3.722 112.510 108.800 -0.020 0.000 2.583 75 G HA2 0.025 3.985 3.960 -0.000 0.000 0.275 75 G HA3 0.025 3.985 3.960 -0.000 0.000 0.275 75 G C -0.002 174.890 174.900 -0.013 0.000 1.342 75 G CA -0.398 44.693 45.100 -0.014 0.000 1.030 75 G HN 0.619 nan 8.290 nan 0.000 0.520 76 K N -1.845 118.552 120.400 -0.006 0.000 2.229 76 K HA 0.292 4.612 4.320 -0.000 0.000 0.250 76 K C -0.736 175.860 176.600 -0.006 0.000 1.016 76 K CA -0.022 56.264 56.287 -0.001 0.000 0.866 76 K CB 0.185 32.690 32.500 0.008 0.000 1.028 76 K HN 0.201 nan 8.250 nan 0.000 0.514 77 L N 2.529 123.752 121.223 -0.001 0.000 2.555 77 L HA 0.333 4.673 4.340 -0.000 0.000 0.264 77 L C -1.541 175.338 176.870 0.014 0.000 0.972 77 L CA -0.072 54.763 54.840 -0.008 0.000 0.876 77 L CB 1.230 43.273 42.059 -0.028 0.000 1.216 77 L HN 0.514 nan 8.230 nan 0.000 0.415 78 L N 5.750 126.997 121.223 0.040 0.000 2.342 78 L HA 0.385 4.725 4.340 -0.000 0.000 0.285 78 L C -0.448 176.495 176.870 0.120 0.000 1.095 78 L CA -0.219 54.669 54.840 0.081 0.000 0.843 78 L CB 0.288 42.410 42.059 0.104 0.000 1.201 78 L HN 0.377 nan 8.230 nan 0.000 0.445 79 I N 2.850 123.488 120.570 0.113 0.000 2.354 79 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 79 I C 0.873 177.121 176.117 0.218 0.000 0.989 79 I CA -0.198 61.212 61.300 0.184 0.000 1.188 79 I CB 1.316 39.367 38.000 0.085 0.000 1.342 79 I HN 0.466 nan 8.210 nan 0.000 0.457 80 G N 4.011 112.989 108.800 0.297 0.000 2.504 80 G HA2 0.378 4.338 3.960 -0.000 0.000 0.288 80 G HA3 0.378 4.338 3.960 -0.000 0.000 0.288 80 G C 0.339 175.325 174.900 0.144 0.000 1.182 80 G CA -0.219 44.941 45.100 0.100 0.000 0.894 80 G HN 0.738 nan 8.290 nan 0.000 0.521 81 E N -1.013 119.297 120.200 0.183 0.000 2.340 81 E HA 0.047 4.397 4.350 -0.000 0.000 0.198 81 E C 0.217 177.109 176.600 0.487 0.000 0.961 81 E CA 0.125 56.718 56.400 0.323 0.000 0.905 81 E CB 0.328 30.212 29.700 0.308 0.000 0.884 81 E HN 0.705 nan 8.360 nan 0.000 0.491 82 H N -2.736 116.470 119.070 0.225 0.000 2.949 82 H HA 0.320 4.876 4.556 -0.000 0.000 0.356 82 H C 0.697 176.162 175.328 0.228 0.000 1.212 82 H CA -0.518 55.634 56.048 0.174 0.000 1.136 82 H CB 0.877 30.639 29.762 -0.001 0.000 1.869 82 H HN -0.328 nan 8.280 nan 0.000 0.556 83 T N 0.381 115.115 114.554 0.298 0.000 2.597 83 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 83 T C 1.846 176.589 174.700 0.072 0.000 1.053 83 T CA 2.450 64.748 62.100 0.330 0.000 1.165 83 T CB -0.212 68.885 68.868 0.383 0.000 0.863 83 T HN 0.596 nan 8.240 nan 0.000 0.427 84 K N 0.704 121.098 120.400 -0.009 0.000 2.074 84 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 84 K C 2.380 178.852 176.600 -0.213 0.000 1.048 84 K CA 1.928 58.158 56.287 -0.095 0.000 0.926 84 K CB -0.116 32.393 32.500 0.016 0.000 0.713 84 K HN 0.484 nan 8.250 nan 0.000 0.444 85 E N -0.076 119.822 120.200 -0.503 0.000 2.152 85 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 85 E C 1.919 178.401 176.600 -0.197 0.000 0.983 85 E CA 0.913 57.090 56.400 -0.372 0.000 0.818 85 E CB 0.022 29.392 29.700 -0.550 0.000 0.758 85 E HN 0.346 nan 8.360 nan 0.000 0.467 86 M N 0.050 119.519 119.600 -0.219 0.000 2.229 86 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 86 M C 1.973 178.192 176.300 -0.135 0.000 1.063 86 M CA 0.688 55.794 55.300 -0.324 0.000 1.114 86 M CB 0.010 32.296 32.600 -0.524 0.000 1.387 86 M HN 0.174 nan 8.290 nan 0.000 0.420 87 L N 0.428 121.630 121.223 -0.036 0.000 2.072 87 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 87 L C 2.190 179.046 176.870 -0.022 0.000 1.079 87 L CA 1.872 56.712 54.840 -0.001 0.000 0.752 87 L CB -0.821 41.201 42.059 -0.061 0.000 0.906 87 L HN 0.288 nan 8.230 nan 0.000 0.436 88 E N -1.683 118.490 120.200 -0.044 0.000 2.047 88 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 88 E C 2.317 178.931 176.600 0.023 0.000 0.987 88 E CA 1.544 57.929 56.400 -0.025 0.000 0.799 88 E CB -0.232 29.446 29.700 -0.037 0.000 0.752 88 E HN 0.467 nan 8.360 nan 0.000 0.449 89 C N 1.319 120.648 119.300 0.048 0.000 2.413 89 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 89 C C 2.173 177.270 174.990 0.177 0.000 1.265 89 C CA 0.734 59.821 59.018 0.115 0.000 1.752 89 C CB -0.776 27.064 27.740 0.166 0.000 1.998 89 C HN 0.432 nan 8.230 nan 0.000 0.489 90 D N 0.407 120.930 120.400 0.205 0.000 2.144 90 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 90 D C 1.873 178.246 176.300 0.121 0.000 0.978 90 D CA 0.698 54.860 54.000 0.269 0.000 0.833 90 D CB -0.409 40.507 40.800 0.193 0.000 0.961 90 D HN 0.333 nan 8.370 nan 0.000 0.470 91 L N 0.720 121.964 121.223 0.036 0.000 2.156 91 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 91 L C 1.852 178.742 176.870 0.032 0.000 1.095 91 L CA 1.668 56.502 54.840 -0.010 0.000 0.770 91 L CB -0.273 41.767 42.059 -0.031 0.000 0.914 91 L HN -0.146 nan 8.230 nan 0.000 0.439 92 K N -0.697 119.737 120.400 0.056 0.000 2.103 92 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 92 K C 2.178 178.825 176.600 0.079 0.000 1.052 92 K CA 1.351 57.672 56.287 0.058 0.000 0.945 92 K CB -0.178 32.355 32.500 0.055 0.000 0.722 92 K HN 0.445 nan 8.250 nan 0.000 0.443 93 L N 1.003 122.297 121.223 0.118 0.000 2.017 93 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 93 L C 2.139 179.090 176.870 0.134 0.000 1.073 93 L CA 1.484 56.403 54.840 0.132 0.000 0.745 93 L CB -0.224 41.949 42.059 0.189 0.000 0.894 93 L HN 0.267 nan 8.230 nan 0.000 0.432 94 E N -0.033 120.261 120.200 0.157 0.000 2.031 94 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 94 E C 2.086 178.744 176.600 0.096 0.000 0.994 94 E CA 1.492 57.981 56.400 0.148 0.000 0.800 94 E CB -0.366 29.404 29.700 0.117 0.000 0.752 94 E HN 0.661 nan 8.360 nan 0.000 0.447 95 Q N -0.016 119.825 119.800 0.068 0.000 2.291 95 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 95 Q C 1.927 177.957 176.000 0.050 0.000 0.976 95 Q CA 1.026 56.860 55.803 0.052 0.000 0.875 95 Q CB -0.059 28.700 28.738 0.036 0.000 0.927 95 Q HN 0.187 nan 8.270 nan 0.000 0.450 96 A N 0.325 123.178 122.820 0.056 0.000 2.016 96 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 96 A C 2.083 179.697 177.584 0.049 0.000 1.162 96 A CA 1.193 53.258 52.037 0.048 0.000 0.662 96 A CB -0.271 18.758 19.000 0.048 0.000 0.812 96 A HN 0.425 nan 8.150 nan 0.000 0.450 97 G N -0.924 107.911 108.800 0.060 0.000 2.662 97 G HA2 0.155 4.115 3.960 -0.000 0.000 0.212 97 G HA3 0.155 4.115 3.960 -0.000 0.000 0.212 97 G C 1.288 176.220 174.900 0.053 0.000 1.141 97 G CA 0.587 45.722 45.100 0.057 0.000 0.797 97 G HN 0.297 nan 8.290 nan 0.000 0.531 98 L N 1.642 122.898 121.223 0.056 0.000 1.997 98 L HA -0.025 4.315 4.340 -0.000 0.000 0.216 98 L C 0.071 176.962 176.870 0.036 0.000 1.074 98 L CA 2.162 57.031 54.840 0.048 0.000 0.763 98 L CB -1.001 41.087 42.059 0.048 0.000 0.890 98 L HN 0.051 nan 8.230 nan 0.000 0.434 99 P HA -0.173 nan 4.420 nan 0.000 0.217 99 P C 1.228 178.545 177.300 0.028 0.000 1.151 99 P CA 1.669 64.787 63.100 0.029 0.000 0.849 99 P CB -0.124 31.594 31.700 0.030 0.000 0.787 100 D N -1.012 119.409 120.400 0.034 0.000 2.117 100 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 100 D C 2.014 178.326 176.300 0.020 0.000 0.987 100 D CA 1.037 55.061 54.000 0.040 0.000 0.829 100 D CB -0.303 40.526 40.800 0.048 0.000 0.961 100 D HN 0.190 nan 8.370 nan 0.000 0.460 101 L N 0.722 121.955 121.223 0.016 0.000 2.109 101 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 101 L C 2.433 179.294 176.870 -0.015 0.000 1.086 101 L CA 1.013 55.852 54.840 -0.001 0.000 0.760 101 L CB -0.037 42.025 42.059 0.005 0.000 0.910 101 L HN -0.082 nan 8.230 nan 0.000 0.437 102 K N -0.331 120.066 120.400 -0.004 0.000 2.097 102 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 102 K C 2.141 178.729 176.600 -0.019 0.000 1.050 102 K CA 1.197 57.482 56.287 -0.005 0.000 0.938 102 K CB -0.165 32.340 32.500 0.009 0.000 0.718 102 K HN 0.267 nan 8.250 nan 0.000 0.442 103 A N 1.393 124.197 122.820 -0.027 0.000 1.929 103 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 103 A C 2.323 179.804 177.584 -0.172 0.000 1.176 103 A CA 1.559 53.568 52.037 -0.045 0.000 0.628 103 A CB -0.473 18.527 19.000 -0.000 0.000 0.816 103 A HN 0.302 nan 8.150 nan 0.000 0.444 104 A N 0.018 122.698 122.820 -0.234 0.000 1.898 104 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 104 A C 2.077 179.573 177.584 -0.147 0.000 1.181 104 A CA 1.354 53.170 52.037 -0.369 0.000 0.620 104 A CB -0.548 18.332 19.000 -0.201 0.000 0.819 104 A HN 0.468 nan 8.150 nan 0.000 0.442 105 I N -0.183 120.344 120.570 -0.072 0.000 2.226 105 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 105 I C 2.934 179.037 176.117 -0.023 0.000 1.100 105 I CA 1.061 62.344 61.300 -0.028 0.000 1.374 105 I CB -0.274 37.720 38.000 -0.009 0.000 1.057 105 I HN 0.363 nan 8.210 nan 0.000 0.413 106 A N -0.073 122.733 122.820 -0.023 0.000 1.930 106 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 106 A C 2.266 179.840 177.584 -0.016 0.000 1.175 106 A CA 1.415 53.448 52.037 -0.007 0.000 0.627 106 A CB -0.891 18.116 19.000 0.011 0.000 0.815 106 A HN 0.505 nan 8.150 nan 0.000 0.443 107 Y N 0.120 120.344 120.300 -0.125 0.000 2.163 107 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 107 Y C 2.601 178.455 175.900 -0.076 0.000 1.136 107 Y CA 1.481 59.524 58.100 -0.096 0.000 1.147 107 Y CB -0.741 37.620 38.460 -0.164 0.000 0.987 107 Y HN 0.379 nan 8.280 nan 0.000 0.509 108 C N 0.331 119.552 119.300 -0.131 0.000 2.413 108 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 108 C C 2.634 177.459 174.990 -0.275 0.000 1.265 108 C CA 1.571 60.481 59.018 -0.180 0.000 1.752 108 C CB -1.180 26.525 27.740 -0.057 0.000 1.998 108 C HN 0.675 nan 8.230 nan 0.000 0.489 109 E N 1.348 121.449 120.200 -0.165 0.000 2.077 109 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 109 E C 2.148 178.645 176.600 -0.170 0.000 0.989 109 E CA 1.822 58.167 56.400 -0.092 0.000 0.800 109 E CB -0.303 29.413 29.700 0.027 0.000 0.746 109 E HN 0.489 nan 8.360 nan 0.000 0.452 110 S N -0.672 114.893 115.700 -0.224 0.000 2.423 110 S HA -0.100 4.369 4.470 -0.000 0.000 0.231 110 S C 1.621 176.042 174.600 -0.297 0.000 1.014 110 S CA 1.056 59.122 58.200 -0.224 0.000 0.965 110 S CB 0.020 63.090 63.200 -0.216 0.000 0.785 110 S HN 0.427 nan 8.310 nan 0.000 0.495 111 V N -1.824 117.822 119.914 -0.445 0.000 3.483 111 V HA 0.623 4.742 4.120 -0.000 0.000 0.301 111 V C 1.029 176.916 176.094 -0.345 0.000 1.389 111 V CA 0.390 62.465 62.300 -0.375 0.000 1.101 111 V CB -0.532 31.027 31.823 -0.439 0.000 0.971 111 V HN 0.432 nan 8.190 nan 0.000 0.434 112 G N 0.818 109.328 108.800 -0.483 0.000 2.148 112 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 112 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 112 G C 0.029 174.457 174.900 -0.787 0.000 0.981 112 G CA 0.408 45.067 45.100 -0.736 0.000 0.670 112 G HN 0.694 nan 8.290 nan 0.000 0.528 113 D N -0.006 120.058 120.400 -0.561 0.000 2.563 113 D HA 0.436 5.076 4.640 -0.000 0.000 0.222 113 D C 1.232 177.374 176.300 -0.263 0.000 1.145 113 D CA -0.846 52.971 54.000 -0.305 0.000 1.001 113 D CB -0.229 40.483 40.800 -0.146 0.000 1.049 113 D HN 0.294 nan 8.370 nan 0.000 0.515 114 Y N 1.320 121.618 120.300 -0.004 0.000 2.373 114 Y HA 0.018 4.568 4.550 -0.000 0.000 0.293 114 Y C 2.357 178.264 175.900 0.013 0.000 1.129 114 Y CA 0.777 58.877 58.100 -0.002 0.000 1.226 114 Y CB -0.479 37.979 38.460 -0.003 0.000 1.000 114 Y HN 0.439 nan 8.280 nan 0.000 0.549 115 A N -0.720 122.188 122.820 0.146 0.000 1.873 115 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 115 A C 2.456 180.092 177.584 0.087 0.000 1.186 115 A CA 1.843 53.949 52.037 0.115 0.000 0.616 115 A CB -0.976 18.099 19.000 0.125 0.000 0.823 115 A HN 0.335 nan 8.150 nan 0.000 0.442 116 S N -0.892 114.851 115.700 0.070 0.000 2.382 116 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 116 S C 2.099 176.725 174.600 0.044 0.000 1.027 116 S CA 1.299 59.533 58.200 0.058 0.000 0.991 116 S CB -0.343 62.886 63.200 0.049 0.000 0.823 116 S HN 0.635 nan 8.310 nan 0.000 0.469 117 R N 1.289 121.817 120.500 0.047 0.000 2.080 117 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 117 R C 1.939 178.266 176.300 0.046 0.000 1.137 117 R CA 1.496 57.624 56.100 0.047 0.000 0.943 117 R CB -0.236 30.115 30.300 0.086 0.000 0.846 117 R HN 0.260 nan 8.270 nan 0.000 0.431 118 E N 1.021 121.257 120.200 0.061 0.000 2.118 118 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 118 E C 2.037 178.651 176.600 0.024 0.000 0.992 118 E CA 1.052 57.477 56.400 0.042 0.000 0.804 118 E CB -0.370 29.358 29.700 0.047 0.000 0.741 118 E HN 0.431 nan 8.360 nan 0.000 0.458 119 L N 0.459 121.699 121.223 0.028 0.000 2.017 119 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 119 L C 2.392 179.256 176.870 -0.010 0.000 1.073 119 L CA 1.091 55.939 54.840 0.014 0.000 0.745 119 L CB -0.162 41.914 42.059 0.029 0.000 0.894 119 L HN 0.123 nan 8.230 nan 0.000 0.432 120 L N -0.539 120.681 121.223 -0.005 0.000 2.093 120 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 120 L C 2.447 179.299 176.870 -0.030 0.000 1.085 120 L CA 1.094 55.919 54.840 -0.025 0.000 0.755 120 L CB -0.541 41.512 42.059 -0.011 0.000 0.904 120 L HN 0.316 nan 8.230 nan 0.000 0.435 121 E N 0.278 120.473 120.200 -0.009 0.000 2.097 121 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 121 E C 1.693 178.284 176.600 -0.014 0.000 1.000 121 E CA 1.684 58.082 56.400 -0.004 0.000 0.804 121 E CB 0.056 29.762 29.700 0.010 0.000 0.740 121 E HN 0.482 nan 8.360 nan 0.000 0.454 122 D N 0.026 120.412 120.400 -0.022 0.000 2.149 122 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 122 D C 1.990 178.247 176.300 -0.071 0.000 0.972 122 D CA 0.701 54.685 54.000 -0.026 0.000 0.835 122 D CB -0.093 40.699 40.800 -0.013 0.000 0.966 122 D HN 0.263 nan 8.370 nan 0.000 0.476 123 I N 0.713 121.192 120.570 -0.152 0.000 2.394 123 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 123 I C 2.319 178.335 176.117 -0.168 0.000 1.136 123 I CA 0.363 61.456 61.300 -0.346 0.000 1.425 123 I CB -0.053 37.690 38.000 -0.427 0.000 1.079 123 I HN 0.005 nan 8.210 nan 0.000 0.425 124 L N 1.023 122.202 121.223 -0.073 0.000 2.046 124 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 124 L C 2.268 179.150 176.870 0.020 0.000 1.077 124 L CA 1.915 56.747 54.840 -0.012 0.000 0.747 124 L CB -0.657 41.400 42.059 -0.003 0.000 0.896 124 L HN 0.156 nan 8.230 nan 0.000 0.432 125 E N -1.192 119.019 120.200 0.017 0.000 2.153 125 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 125 E C 2.236 178.878 176.600 0.069 0.000 0.988 125 E CA 1.184 57.608 56.400 0.040 0.000 0.811 125 E CB -0.099 29.620 29.700 0.032 0.000 0.746 125 E HN 0.563 nan 8.360 nan 0.000 0.466 126 S N 0.258 116.002 115.700 0.074 0.000 2.387 126 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 126 S C 1.715 176.429 174.600 0.190 0.000 1.026 126 S CA 0.741 59.025 58.200 0.140 0.000 0.972 126 S CB 0.033 63.361 63.200 0.214 0.000 0.814 126 S HN 0.152 nan 8.310 nan 0.000 0.477 127 E N 1.257 121.558 120.200 0.168 0.000 2.152 127 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 127 E C 1.925 178.636 176.600 0.184 0.000 0.983 127 E CA 0.808 57.336 56.400 0.212 0.000 0.818 127 E CB -0.366 29.432 29.700 0.162 0.000 0.758 127 E HN 0.690 nan 8.360 nan 0.000 0.467 128 E N 0.661 120.940 120.200 0.131 0.000 2.204 128 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 128 E C 1.623 178.307 176.600 0.140 0.000 0.989 128 E CA 0.830 57.298 56.400 0.113 0.000 0.824 128 E CB 0.060 29.808 29.700 0.080 0.000 0.756 128 E HN 0.125 nan 8.360 nan 0.000 0.477 129 D N 0.051 120.549 120.400 0.163 0.000 2.097 129 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 129 D C 1.781 178.247 176.300 0.277 0.000 0.984 129 D CA 1.217 55.328 54.000 0.185 0.000 0.826 129 D CB -0.121 40.772 40.800 0.155 0.000 0.973 129 D HN 0.286 nan 8.370 nan 0.000 0.460 130 H N -0.276 118.894 119.070 0.167 0.000 2.321 130 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 130 H C 2.395 177.863 175.328 0.233 0.000 1.087 130 H CA 1.165 57.332 56.048 0.199 0.000 1.319 130 H CB -0.031 29.832 29.762 0.169 0.000 1.379 130 H HN 0.158 nan 8.280 nan 0.000 0.501 131 I N 0.666 121.330 120.570 0.156 0.000 2.163 131 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 131 I C 2.356 178.520 176.117 0.079 0.000 1.085 131 I CA 1.630 62.958 61.300 0.045 0.000 1.347 131 I CB -0.351 37.680 38.000 0.051 0.000 1.044 131 I HN 0.375 nan 8.210 nan 0.000 0.408 132 D N 0.025 120.502 120.400 0.129 0.000 2.123 132 D HA -0.279 4.361 4.640 -0.000 0.000 0.196 132 D C 1.919 178.291 176.300 0.121 0.000 0.992 132 D CA 1.351 55.415 54.000 0.108 0.000 0.833 132 D CB -0.231 40.644 40.800 0.125 0.000 0.954 132 D HN 0.417 nan 8.370 nan 0.000 0.455 133 W N 0.527 121.848 121.300 0.035 0.000 2.402 133 W HA -0.014 4.646 4.660 -0.000 0.000 0.286 133 W C 1.874 178.363 176.519 -0.050 0.000 1.221 133 W CA 0.966 58.315 57.345 0.007 0.000 1.257 133 W CB -0.182 29.312 29.460 0.057 0.000 1.120 133 W HN 0.007 nan 8.180 nan 0.000 0.551 134 L N 0.214 121.481 121.223 0.072 0.000 2.044 134 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 134 L C 2.463 179.200 176.870 -0.222 0.000 1.075 134 L CA 1.696 56.462 54.840 -0.124 0.000 0.747 134 L CB -0.979 41.040 42.059 -0.067 0.000 0.903 134 L HN -0.039 nan 8.230 nan 0.000 0.435 135 E N -0.337 119.784 120.200 -0.133 0.000 2.058 135 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 135 E C 2.100 178.588 176.600 -0.187 0.000 0.997 135 E CA 1.860 58.182 56.400 -0.129 0.000 0.801 135 E CB -0.255 29.404 29.700 -0.069 0.000 0.746 135 E HN 0.438 nan 8.360 nan 0.000 0.450 136 T N 1.407 115.832 114.554 -0.214 0.000 2.720 136 T HA -0.164 4.185 4.350 -0.000 0.000 0.268 136 T C 1.798 176.292 174.700 -0.343 0.000 1.037 136 T CA 1.111 63.066 62.100 -0.242 0.000 1.144 136 T CB -0.131 68.599 68.868 -0.230 0.000 0.864 136 T HN 0.087 nan 8.240 nan 0.000 0.444 137 Q N 0.853 120.331 119.800 -0.536 0.000 2.096 137 Q HA 0.035 4.375 4.340 -0.000 0.000 0.204 137 Q C 2.481 178.147 176.000 -0.555 0.000 0.982 137 Q CA 1.144 56.588 55.803 -0.597 0.000 0.850 137 Q CB -0.806 27.462 28.738 -0.783 0.000 0.901 137 Q HN 0.496 nan 8.270 nan 0.000 0.422 138 L N 0.666 121.647 121.223 -0.403 0.000 2.056 138 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 138 L C 2.153 178.866 176.870 -0.262 0.000 1.078 138 L CA 1.168 55.818 54.840 -0.317 0.000 0.749 138 L CB -0.436 41.497 42.059 -0.211 0.000 0.901 138 L HN 0.158 nan 8.230 nan 0.000 0.433 139 D N -0.045 120.226 120.400 -0.214 0.000 2.144 139 D HA -0.155 4.484 4.640 -0.000 0.000 0.199 139 D C 2.189 178.397 176.300 -0.153 0.000 0.984 139 D CA 1.121 55.029 54.000 -0.154 0.000 0.834 139 D CB 0.153 40.881 40.800 -0.120 0.000 0.955 139 D HN 0.111 nan 8.370 nan 0.000 0.465 140 L N 1.087 122.196 121.223 -0.190 0.000 2.083 140 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 140 L C 2.378 179.160 176.870 -0.145 0.000 1.083 140 L CA 0.943 55.705 54.840 -0.130 0.000 0.752 140 L CB -0.662 41.348 42.059 -0.081 0.000 0.899 140 L HN 0.074 nan 8.230 nan 0.000 0.433 141 I N -0.776 119.613 120.570 -0.301 0.000 2.226 141 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 141 I C 2.030 178.069 176.117 -0.130 0.000 1.100 141 I CA 1.262 62.401 61.300 -0.268 0.000 1.374 141 I CB -0.325 37.446 38.000 -0.383 0.000 1.057 141 I HN 0.287 nan 8.210 nan 0.000 0.413 142 D N 0.875 121.202 120.400 -0.122 0.000 2.144 142 D HA -0.145 4.494 4.640 -0.000 0.000 0.200 142 D C 2.133 178.401 176.300 -0.053 0.000 0.978 142 D CA 1.174 55.127 54.000 -0.077 0.000 0.833 142 D CB -0.065 40.690 40.800 -0.074 0.000 0.961 142 D HN 0.376 nan 8.370 nan 0.000 0.470 143 K N 0.378 120.746 120.400 -0.053 0.000 2.155 143 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 143 K C 2.198 178.787 176.600 -0.019 0.000 1.052 143 K CA 0.710 56.977 56.287 -0.033 0.000 0.948 143 K CB 0.263 32.744 32.500 -0.032 0.000 0.728 143 K HN 0.316 nan 8.250 nan 0.000 0.448 144 I N -3.992 116.571 120.570 -0.011 0.000 4.181 144 I HA 0.324 4.494 4.170 -0.000 0.000 0.331 144 I C 0.370 176.494 176.117 0.012 0.000 1.312 144 I CA -0.222 61.082 61.300 0.007 0.000 1.146 144 I CB 0.832 38.849 38.000 0.028 0.000 1.074 144 I HN 0.040 nan 8.210 nan 0.000 0.402 145 G N 2.056 110.857 108.800 0.002 0.000 2.719 145 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 145 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 145 G C -0.261 174.658 174.900 0.033 0.000 1.201 145 G CA -0.165 44.938 45.100 0.004 0.000 0.768 145 G HN 0.236 nan 8.290 nan 0.000 0.629 146 L N 0.989 122.224 121.223 0.020 0.000 1.990 146 L HA -0.044 4.296 4.340 -0.000 0.000 0.213 146 L C 2.686 179.606 176.870 0.085 0.000 1.072 146 L CA 3.230 58.102 54.840 0.053 0.000 0.755 146 L CB -0.627 41.447 42.059 0.025 0.000 0.889 146 L HN 0.844 nan 8.230 nan 0.000 0.432 147 E N -0.820 119.405 120.200 0.040 0.000 2.118 147 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 147 E C 1.912 178.529 176.600 0.030 0.000 0.992 147 E CA 1.308 57.723 56.400 0.026 0.000 0.804 147 E CB -0.256 29.447 29.700 0.005 0.000 0.741 147 E HN 0.537 nan 8.360 nan 0.000 0.458 148 N N 0.147 118.871 118.700 0.040 0.000 2.171 148 N HA -0.147 4.592 4.740 -0.000 0.000 0.184 148 N C 1.571 177.104 175.510 0.038 0.000 1.021 148 N CA 0.789 53.856 53.050 0.029 0.000 0.854 148 N CB -0.433 38.072 38.487 0.030 0.000 0.994 148 N HN 0.217 nan 8.380 nan 0.000 0.426 149 Y N 1.628 121.905 120.300 -0.038 0.000 2.128 149 Y HA -0.120 4.429 4.550 -0.000 0.000 0.284 149 Y C 2.077 177.953 175.900 -0.041 0.000 1.154 149 Y CA 1.471 59.542 58.100 -0.049 0.000 1.149 149 Y CB -0.429 37.994 38.460 -0.062 0.000 0.976 149 Y HN -0.003 nan 8.280 nan 0.000 0.505 150 L N 0.062 121.286 121.223 0.002 0.000 2.046 150 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 150 L C 2.695 179.507 176.870 -0.097 0.000 1.077 150 L CA 1.906 56.713 54.840 -0.055 0.000 0.747 150 L CB -0.767 41.312 42.059 0.033 0.000 0.896 150 L HN 0.308 nan 8.230 nan 0.000 0.432 151 Q N -0.120 119.641 119.800 -0.065 0.000 2.181 151 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 151 Q C 2.077 178.024 176.000 -0.088 0.000 0.980 151 Q CA 1.927 57.695 55.803 -0.057 0.000 0.862 151 Q CB 0.051 28.768 28.738 -0.035 0.000 0.905 151 Q HN 0.415 nan 8.270 nan 0.000 0.429 152 S N 0.395 116.011 115.700 -0.140 0.000 2.489 152 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 152 S C 1.342 175.823 174.600 -0.199 0.000 0.995 152 S CA 0.503 58.608 58.200 -0.159 0.000 0.934 152 S CB 0.148 63.238 63.200 -0.184 0.000 0.771 152 S HN 0.392 nan 8.310 nan 0.000 0.522 153 Q N 0.383 120.031 119.800 -0.254 0.000 2.360 153 Q HA 0.295 4.635 4.340 -0.000 0.000 0.202 153 Q C 1.564 177.497 176.000 -0.112 0.000 0.915 153 Q CA 0.139 55.805 55.803 -0.228 0.000 0.943 153 Q CB -0.371 28.170 28.738 -0.328 0.000 1.064 153 Q HN 0.577 nan 8.270 nan 0.000 0.511 154 M N 0.144 119.697 119.600 -0.078 0.000 2.213 154 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 154 M C 0.024 176.307 176.300 -0.028 0.000 1.062 154 M CA 1.318 56.598 55.300 -0.034 0.000 1.105 154 M CB 0.156 32.742 32.600 -0.024 0.000 1.385 154 M HN -0.006 nan 8.290 nan 0.000 0.417 155 D N 0.000 120.377 120.400 -0.039 0.000 6.856 155 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 155 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 155 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 155 D HN 0.000 nan 8.370 nan 0.000 0.683