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 1j7y_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEAYGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAQGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 H N 5.418 124.465 119.070 -0.038 0.000 2.689 2 H HA 0.648 5.205 4.556 0.002 0.000 0.346 2 H C -2.263 173.040 175.328 -0.041 0.000 1.037 2 H CA -0.335 55.691 56.048 -0.037 0.000 1.234 2 H CB 1.545 31.290 29.762 -0.028 0.000 1.572 2 H HN 0.756 nan 8.280 nan 0.000 0.524 3 L N 3.412 124.373 121.223 -0.437 0.000 2.333 3 L HA 0.295 4.636 4.340 0.001 0.000 0.269 3 L C 0.907 177.559 176.870 -0.363 0.000 1.010 3 L CA -0.962 53.715 54.840 -0.272 0.000 0.818 3 L CB 2.171 44.104 42.059 -0.209 0.000 1.306 3 L HN 0.719 nan 8.230 nan 0.000 0.430 4 T N -1.899 112.568 114.554 -0.146 0.000 2.813 4 T HA 0.167 4.518 4.350 0.001 0.000 0.297 4 T C -2.012 172.615 174.700 -0.122 0.000 1.036 4 T CA -1.266 60.779 62.100 -0.092 0.000 1.044 4 T CB 0.843 69.699 68.868 -0.020 0.000 0.993 4 T HN 0.357 nan 8.240 nan 0.000 0.535 5 P HA -0.009 nan 4.420 nan 0.000 0.218 5 P C 1.229 178.492 177.300 -0.062 0.000 1.149 5 P CA 0.847 63.901 63.100 -0.077 0.000 0.817 5 P CB 0.048 31.718 31.700 -0.049 0.000 0.785 6 E N -0.021 120.150 120.200 -0.047 0.000 2.077 6 E HA -0.174 4.176 4.350 0.001 0.000 0.193 6 E C 1.958 178.528 176.600 -0.050 0.000 0.989 6 E CA 1.206 57.583 56.400 -0.038 0.000 0.800 6 E CB -0.737 28.947 29.700 -0.027 0.000 0.746 6 E HN 0.403 nan 8.360 nan 0.000 0.452 7 E N 0.558 120.719 120.200 -0.065 0.000 2.072 7 E HA -0.146 4.205 4.350 0.001 0.000 0.191 7 E C 1.974 178.508 176.600 -0.110 0.000 0.985 7 E CA 0.884 57.234 56.400 -0.082 0.000 0.801 7 E CB -0.031 29.617 29.700 -0.086 0.000 0.750 7 E HN 0.134 nan 8.360 nan 0.000 0.452 8 K N 0.452 120.780 120.400 -0.120 0.000 2.032 8 K HA -0.117 4.204 4.320 0.001 0.000 0.209 8 K C 2.430 178.976 176.600 -0.091 0.000 1.048 8 K CA 1.326 57.536 56.287 -0.129 0.000 0.927 8 K CB -0.138 32.285 32.500 -0.128 0.000 0.712 8 K HN -0.061 nan 8.250 nan 0.000 0.441 9 S N 0.628 116.290 115.700 -0.064 0.000 2.370 9 S HA -0.180 4.291 4.470 0.001 0.000 0.226 9 S C 2.035 176.627 174.600 -0.013 0.000 1.033 9 S CA 1.328 59.508 58.200 -0.033 0.000 1.011 9 S CB -0.216 62.967 63.200 -0.027 0.000 0.852 9 S HN 0.454 nan 8.310 nan 0.000 0.457 10 A N 0.852 123.660 122.820 -0.020 0.000 1.902 10 A HA -0.035 4.286 4.320 0.001 0.000 0.217 10 A C 2.328 179.951 177.584 0.064 0.000 1.181 10 A CA 1.440 53.485 52.037 0.014 0.000 0.623 10 A CB -0.824 18.177 19.000 0.000 0.000 0.818 10 A HN 0.348 nan 8.150 nan 0.000 0.443 11 V N -0.335 119.556 119.914 -0.038 0.000 2.295 11 V HA -0.224 3.897 4.120 0.001 0.000 0.246 11 V C 2.763 178.922 176.094 0.109 0.000 1.049 11 V CA 2.514 64.748 62.300 -0.110 0.000 1.024 11 V CB -1.226 30.359 31.823 -0.396 0.000 0.648 11 V HN 0.599 nan 8.190 nan 0.000 0.447 12 T N 0.305 114.884 114.554 0.042 0.000 2.788 12 T HA -0.141 4.209 4.350 0.001 0.000 0.268 12 T C 2.032 176.826 174.700 0.157 0.000 1.044 12 T CA 1.556 63.716 62.100 0.100 0.000 1.139 12 T CB -0.406 68.476 68.868 0.024 0.000 0.867 12 T HN 0.562 nan 8.240 nan 0.000 0.454 13 A N 1.084 123.969 122.820 0.108 0.000 1.877 13 A HA 0.016 4.337 4.320 0.001 0.000 0.216 13 A C 2.236 179.878 177.584 0.096 0.000 1.186 13 A CA 1.203 53.292 52.037 0.087 0.000 0.620 13 A CB -0.811 18.217 19.000 0.046 0.000 0.822 13 A HN 0.403 nan 8.150 nan 0.000 0.443 14 L N -1.408 119.888 121.223 0.122 0.000 2.093 14 L HA -0.100 4.241 4.340 0.001 0.000 0.208 14 L C 2.279 179.232 176.870 0.139 0.000 1.085 14 L CA 1.544 56.379 54.840 -0.009 0.000 0.755 14 L CB -0.433 41.613 42.059 -0.023 0.000 0.904 14 L HN 0.683 nan 8.230 nan 0.000 0.435 15 W N 0.128 121.528 121.300 0.167 0.000 2.392 15 W HA -0.122 4.539 4.660 0.002 0.000 0.279 15 W C 1.931 178.541 176.519 0.153 0.000 1.225 15 W CA 1.095 58.566 57.345 0.210 0.000 1.233 15 W CB -0.252 29.348 29.460 0.233 0.000 1.122 15 W HN 0.386 nan 8.180 nan 0.000 0.561 16 G N 0.598 109.529 108.800 0.219 0.000 2.479 16 G HA2 -0.271 3.690 3.960 0.001 0.000 0.220 16 G HA3 -0.271 3.690 3.960 0.001 0.000 0.220 16 G C 1.390 176.324 174.900 0.056 0.000 1.115 16 G CA 0.599 45.769 45.100 0.117 0.000 0.757 16 G HN 0.262 nan 8.290 nan 0.000 0.560 17 K N -0.206 120.241 120.400 0.078 0.000 2.374 17 K HA 0.259 4.580 4.320 0.001 0.000 0.196 17 K C -0.165 176.507 176.600 0.120 0.000 1.023 17 K CA -0.279 56.099 56.287 0.150 0.000 1.103 17 K CB 1.273 33.956 32.500 0.305 0.000 0.848 17 K HN 0.108 nan 8.250 nan 0.000 0.528 18 V N 2.680 122.521 119.914 -0.122 0.000 2.465 18 V HA 0.052 4.173 4.120 0.001 0.000 0.279 18 V C 0.117 175.996 176.094 -0.359 0.000 1.045 18 V CA -0.920 61.153 62.300 -0.379 0.000 0.938 18 V CB 1.186 32.418 31.823 -0.985 0.000 0.986 18 V HN 0.243 nan 8.190 nan 0.000 0.467 19 N N 4.667 123.174 118.700 -0.321 0.000 2.482 19 N HA 0.098 4.839 4.740 0.001 0.000 0.242 19 N C 0.841 176.212 175.510 -0.233 0.000 1.100 19 N CA 0.033 52.953 53.050 -0.218 0.000 0.946 19 N CB 1.488 39.871 38.487 -0.174 0.000 1.227 19 N HN 0.402 nan 8.380 nan 0.000 0.508 20 V N 3.107 122.916 119.914 -0.174 0.000 2.287 20 V HA -0.247 3.874 4.120 0.001 0.000 0.248 20 V C 1.615 177.688 176.094 -0.035 0.000 1.053 20 V CA 1.702 63.957 62.300 -0.076 0.000 1.027 20 V CB -0.359 31.514 31.823 0.085 0.000 0.646 20 V HN 0.554 nan 8.190 nan 0.000 0.447 21 D N -0.409 119.972 120.400 -0.032 0.000 2.104 21 D HA -0.194 4.447 4.640 0.001 0.000 0.194 21 D C 2.225 178.494 176.300 -0.053 0.000 0.994 21 D CA 1.664 55.648 54.000 -0.027 0.000 0.830 21 D CB -0.184 40.600 40.800 -0.027 0.000 0.959 21 D HN 0.646 nan 8.370 nan 0.000 0.452 22 E N 0.357 120.504 120.200 -0.089 0.000 2.072 22 E HA -0.125 4.226 4.350 0.001 0.000 0.191 22 E C 2.032 178.557 176.600 -0.126 0.000 0.985 22 E CA 0.769 57.106 56.400 -0.105 0.000 0.801 22 E CB 0.170 29.792 29.700 -0.130 0.000 0.750 22 E HN 0.018 nan 8.360 nan 0.000 0.452 23 V N 0.716 120.521 119.914 -0.182 0.000 2.427 23 V HA -0.134 3.987 4.120 0.001 0.000 0.248 23 V C 2.385 178.433 176.094 -0.076 0.000 1.051 23 V CA 1.728 63.916 62.300 -0.187 0.000 1.048 23 V CB -0.669 30.977 31.823 -0.295 0.000 0.666 23 V HN 0.491 nan 8.190 nan 0.000 0.456 24 G N 0.226 109.008 108.800 -0.031 0.000 2.404 24 G HA2 -0.136 3.825 3.960 0.001 0.000 0.215 24 G HA3 -0.136 3.825 3.960 0.001 0.000 0.215 24 G C 1.638 176.561 174.900 0.038 0.000 1.174 24 G CA 0.898 46.015 45.100 0.030 0.000 0.780 24 G HN 0.562 nan 8.290 nan 0.000 0.537 25 G N 0.513 109.314 108.800 0.002 0.000 2.418 25 G HA2 -0.152 3.808 3.960 0.001 0.000 0.217 25 G HA3 -0.152 3.808 3.960 0.001 0.000 0.217 25 G C 1.629 176.544 174.900 0.024 0.000 1.158 25 G CA 1.352 46.459 45.100 0.011 0.000 0.771 25 G HN 0.478 nan 8.290 nan 0.000 0.545 26 E N 0.934 121.130 120.200 -0.007 0.000 2.051 26 E HA 0.043 4.394 4.350 0.001 0.000 0.192 26 E C 2.699 179.296 176.600 -0.005 0.000 0.991 26 E CA 1.486 57.879 56.400 -0.013 0.000 0.799 26 E CB -0.545 29.133 29.700 -0.037 0.000 0.748 26 E HN 0.275 nan 8.360 nan 0.000 0.449 27 A N -0.660 122.160 122.820 0.001 0.000 1.898 27 A HA -0.150 4.171 4.320 0.001 0.000 0.216 27 A C 2.203 179.801 177.584 0.024 0.000 1.181 27 A CA 1.447 53.484 52.037 -0.000 0.000 0.620 27 A CB -1.006 17.989 19.000 -0.008 0.000 0.819 27 A HN 0.474 nan 8.150 nan 0.000 0.442 28 Y N 0.631 120.909 120.300 -0.036 0.000 2.242 28 Y HA -0.032 4.519 4.550 0.002 0.000 0.291 28 Y C 2.547 178.417 175.900 -0.049 0.000 1.137 28 Y CA 1.171 59.251 58.100 -0.034 0.000 1.181 28 Y CB -0.470 37.969 38.460 -0.035 0.000 0.989 28 Y HN 0.299 nan 8.280 nan 0.000 0.527 29 G N -0.375 108.478 108.800 0.089 0.000 2.421 29 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 29 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 29 G C 1.745 176.611 174.900 -0.056 0.000 1.171 29 G CA 0.701 45.813 45.100 0.019 0.000 0.775 29 G HN 0.293 nan 8.290 nan 0.000 0.543 30 R N -0.603 119.855 120.500 -0.069 0.000 2.148 30 R HA 0.030 4.371 4.340 0.001 0.000 0.227 30 R C 2.451 178.654 176.300 -0.162 0.000 1.103 30 R CA 0.808 56.839 56.100 -0.115 0.000 0.983 30 R CB -0.395 29.845 30.300 -0.101 0.000 0.874 30 R HN 0.374 nan 8.270 nan 0.000 0.451 31 L N 0.730 121.858 121.223 -0.159 0.000 2.012 31 L HA -0.175 4.166 4.340 0.001 0.000 0.210 31 L C 1.756 178.501 176.870 -0.207 0.000 1.073 31 L CA 1.761 56.500 54.840 -0.168 0.000 0.748 31 L CB -0.333 41.532 42.059 -0.323 0.000 0.891 31 L HN 0.059 nan 8.230 nan 0.000 0.431 32 L N -1.524 119.576 121.223 -0.206 0.000 2.291 32 L HA -0.087 4.254 4.340 0.001 0.000 0.214 32 L C 2.249 179.034 176.870 -0.142 0.000 1.120 32 L CA 0.959 55.711 54.840 -0.146 0.000 0.799 32 L CB -0.611 41.405 42.059 -0.072 0.000 0.925 32 L HN 0.104 nan 8.230 nan 0.000 0.446 33 V N -1.945 117.875 119.914 -0.157 0.000 2.379 33 V HA -0.138 3.982 4.120 0.001 0.000 0.243 33 V C 2.209 178.157 176.094 -0.242 0.000 1.035 33 V CA 1.165 63.373 62.300 -0.153 0.000 1.035 33 V CB -0.022 31.725 31.823 -0.128 0.000 0.673 33 V HN 0.170 nan 8.190 nan 0.000 0.457 34 V N -1.429 118.257 119.914 -0.380 0.000 2.488 34 V HA -0.083 4.038 4.120 0.001 0.000 0.246 34 V C 0.649 176.200 176.094 -0.906 0.000 1.046 34 V CA 1.225 63.142 62.300 -0.640 0.000 1.053 34 V CB -0.512 30.827 31.823 -0.806 0.000 0.679 34 V HN 0.602 nan 8.190 nan 0.000 0.458 35 Y N -0.174 119.845 120.300 -0.468 0.000 2.748 35 Y HA 0.413 4.965 4.550 0.002 0.000 0.359 35 Y C -1.958 173.388 175.900 -0.924 0.000 1.030 35 Y CA -3.192 54.257 58.100 -1.086 0.000 1.169 35 Y CB 0.447 38.194 38.460 -1.187 0.000 1.127 35 Y HN 0.161 nan 8.280 nan 0.000 0.644 36 P HA -0.141 nan 4.420 nan 0.000 0.225 36 P C 1.177 178.487 177.300 0.017 0.000 1.148 36 P CA 1.191 64.229 63.100 -0.104 0.000 0.779 36 P CB -0.105 31.606 31.700 0.018 0.000 0.780 37 W N 0.592 121.926 121.300 0.056 0.000 2.468 37 W HA -0.085 4.575 4.660 0.001 0.000 0.262 37 W C 1.430 177.955 176.519 0.010 0.000 1.241 37 W CA 1.341 58.694 57.345 0.013 0.000 1.232 37 W CB -2.434 27.028 29.460 0.003 0.000 1.124 37 W HN -0.057 nan 8.180 nan 0.000 0.597 38 T N -1.587 112.883 114.554 -0.140 0.000 3.072 38 T HA -0.125 4.225 4.350 0.001 0.000 0.266 38 T C 1.446 176.268 174.700 0.204 0.000 1.127 38 T CA 1.260 63.383 62.100 0.039 0.000 1.107 38 T CB -0.478 68.361 68.868 -0.048 0.000 0.910 38 T HN 0.467 nan 8.240 nan 0.000 0.513 39 Q N 0.971 120.849 119.800 0.131 0.000 2.488 39 Q HA 0.015 4.355 4.340 0.001 0.000 0.211 39 Q C 2.443 178.471 176.000 0.046 0.000 0.967 39 Q CA 0.519 56.450 55.803 0.214 0.000 0.926 39 Q CB -0.271 28.546 28.738 0.131 0.000 0.992 39 Q HN 0.756 nan 8.270 nan 0.000 0.506 40 R N 0.032 120.437 120.500 -0.158 0.000 2.170 40 R HA -0.159 4.182 4.340 0.001 0.000 0.242 40 R C 0.934 176.885 176.300 -0.582 0.000 1.145 40 R CA 1.555 57.424 56.100 -0.384 0.000 0.984 40 R CB -0.436 29.555 30.300 -0.514 0.000 0.869 40 R HN 0.183 nan 8.270 nan 0.000 0.455 41 F N -0.229 119.458 119.950 -0.438 0.000 2.743 41 F HA 0.212 4.740 4.527 0.000 0.000 0.297 41 F C 0.492 175.626 175.800 -1.110 0.000 1.131 41 F CA 0.068 57.590 58.000 -0.797 0.000 1.426 41 F CB 0.262 38.553 39.000 -1.182 0.000 1.116 41 F HN -0.107 nan 8.300 nan 0.000 0.583 42 F N -0.298 119.576 119.950 -0.128 0.000 2.908 42 F HA 0.267 4.795 4.527 0.001 0.000 0.328 42 F C 1.365 177.087 175.800 -0.130 0.000 1.211 42 F CA -0.894 56.854 58.000 -0.421 0.000 1.291 42 F CB -0.755 37.770 39.000 -0.791 0.000 0.962 42 F HN -0.026 nan 8.300 nan 0.000 0.505 43 E N 0.230 120.436 120.200 0.010 0.000 2.204 43 E HA -0.161 4.190 4.350 0.001 0.000 0.195 43 E C 2.006 178.695 176.600 0.147 0.000 0.990 43 E CA 1.547 57.990 56.400 0.071 0.000 0.821 43 E CB 0.045 29.756 29.700 0.018 0.000 0.750 43 E HN 0.394 nan 8.360 nan 0.000 0.477 44 S N -0.480 115.340 115.700 0.199 0.000 2.603 44 S HA 0.045 4.515 4.470 0.001 0.000 0.220 44 S C 1.294 176.127 174.600 0.389 0.000 0.967 44 S CA -0.105 58.247 58.200 0.252 0.000 0.920 44 S CB -0.335 63.004 63.200 0.232 0.000 0.773 44 S HN 0.198 nan 8.310 nan 0.000 0.529 45 F N 2.351 122.395 119.950 0.156 0.000 2.811 45 F HA 0.303 4.831 4.527 0.002 0.000 0.301 45 F C 1.842 177.695 175.800 0.088 0.000 1.151 45 F CA 0.164 58.248 58.000 0.140 0.000 1.412 45 F CB 0.043 39.164 39.000 0.201 0.000 1.113 45 F HN 0.582 nan 8.300 nan 0.000 0.579 46 G N 0.387 109.325 108.800 0.229 0.000 2.484 46 G HA2 -0.278 3.683 3.960 0.001 0.000 0.225 46 G HA3 -0.278 3.683 3.960 0.001 0.000 0.225 46 G C -1.004 173.970 174.900 0.123 0.000 1.250 46 G CA -0.447 44.730 45.100 0.128 0.000 0.926 46 G HN 0.107 nan 8.290 nan 0.000 0.581 47 D N 1.145 121.594 120.400 0.082 0.000 2.346 47 D HA 0.444 5.085 4.640 0.001 0.000 0.260 47 D C 1.125 177.473 176.300 0.080 0.000 1.252 47 D CA 0.172 54.213 54.000 0.068 0.000 0.895 47 D CB 0.162 40.987 40.800 0.042 0.000 1.097 47 D HN 0.459 nan 8.370 nan 0.000 0.489 48 L N 2.980 124.254 121.223 0.084 0.000 3.289 48 L HA 0.076 4.416 4.340 0.001 0.000 0.291 48 L C 1.882 178.783 176.870 0.051 0.000 1.279 48 L CA -0.192 54.696 54.840 0.079 0.000 1.025 48 L CB 0.259 42.383 42.059 0.108 0.000 1.413 48 L HN 0.319 nan 8.230 nan 0.000 0.593 49 S N -1.096 114.628 115.700 0.041 0.000 2.402 49 S HA -0.041 4.430 4.470 0.001 0.000 0.229 49 S C 1.030 175.642 174.600 0.019 0.000 1.021 49 S CA 1.012 59.230 58.200 0.030 0.000 0.974 49 S CB -0.340 62.876 63.200 0.027 0.000 0.800 49 S HN 0.500 nan 8.310 nan 0.000 0.484 50 T N -3.507 111.055 114.554 0.014 0.000 2.865 50 T HA 0.600 4.951 4.350 0.001 0.000 0.294 50 T C -2.770 171.929 174.700 -0.002 0.000 1.119 50 T CA -1.736 60.367 62.100 0.004 0.000 1.007 50 T CB 1.407 70.276 68.868 0.002 0.000 1.225 50 T HN -0.204 nan 8.240 nan 0.000 0.515 51 P HA -0.035 nan 4.420 nan 0.000 0.215 51 P C 0.922 178.213 177.300 -0.016 0.000 1.157 51 P CA 1.120 64.206 63.100 -0.023 0.000 0.868 51 P CB -0.051 31.628 31.700 -0.035 0.000 0.788 52 D N -0.716 119.677 120.400 -0.012 0.000 2.144 52 D HA -0.125 4.515 4.640 0.001 0.000 0.199 52 D C 2.009 178.308 176.300 -0.003 0.000 0.984 52 D CA 1.567 55.562 54.000 -0.009 0.000 0.834 52 D CB -0.853 39.942 40.800 -0.008 0.000 0.955 52 D HN 0.060 nan 8.370 nan 0.000 0.465 53 A N 0.575 123.397 122.820 0.003 0.000 1.877 53 A HA -0.152 4.168 4.320 0.001 0.000 0.216 53 A C 2.539 180.134 177.584 0.018 0.000 1.186 53 A CA 1.401 53.444 52.037 0.011 0.000 0.620 53 A CB -0.796 18.215 19.000 0.019 0.000 0.822 53 A HN 0.148 nan 8.150 nan 0.000 0.443 54 V N 0.094 120.020 119.914 0.019 0.000 2.295 54 V HA -0.302 3.819 4.120 0.001 0.000 0.246 54 V C 2.681 178.787 176.094 0.020 0.000 1.049 54 V CA 2.092 64.410 62.300 0.030 0.000 1.024 54 V CB -0.720 31.114 31.823 0.018 0.000 0.648 54 V HN 0.513 nan 8.190 nan 0.000 0.447 55 M N 0.522 120.125 119.600 0.004 0.000 2.229 55 M HA -0.023 4.457 4.480 0.001 0.000 0.264 55 M C 2.152 178.449 176.300 -0.005 0.000 1.063 55 M CA 1.916 57.215 55.300 -0.002 0.000 1.114 55 M CB -1.641 30.953 32.600 -0.011 0.000 1.387 55 M HN 0.452 nan 8.290 nan 0.000 0.420 56 G N -0.024 108.772 108.800 -0.006 0.000 2.880 56 G HA2 -0.086 3.874 3.960 0.001 0.000 0.209 56 G HA3 -0.086 3.874 3.960 0.001 0.000 0.209 56 G C 0.685 175.574 174.900 -0.018 0.000 1.157 56 G CA -0.245 44.848 45.100 -0.013 0.000 0.779 56 G HN 0.392 nan 8.290 nan 0.000 0.539 57 N N 1.333 120.025 118.700 -0.013 0.000 2.438 57 N HA 0.083 4.824 4.740 0.001 0.000 0.267 57 N C -1.407 174.060 175.510 -0.072 0.000 1.222 57 N CA -1.345 51.688 53.050 -0.029 0.000 0.930 57 N CB 1.926 40.417 38.487 0.008 0.000 1.083 57 N HN -0.088 nan 8.380 nan 0.000 0.476 58 P HA -0.135 nan 4.420 nan 0.000 0.216 58 P C 0.813 177.991 177.300 -0.203 0.000 1.150 58 P CA 1.599 64.627 63.100 -0.120 0.000 0.837 58 P CB 0.341 31.977 31.700 -0.107 0.000 0.786 59 K N -0.700 119.499 120.400 -0.335 0.000 2.097 59 K HA -0.039 4.282 4.320 0.001 0.000 0.205 59 K C 1.956 178.187 176.600 -0.615 0.000 1.050 59 K CA 1.050 56.921 56.287 -0.693 0.000 0.938 59 K CB -0.664 31.083 32.500 -1.255 0.000 0.718 59 K HN 0.022 nan 8.250 nan 0.000 0.442 60 V N 1.799 121.557 119.914 -0.261 0.000 2.358 60 V HA -0.223 3.898 4.120 0.001 0.000 0.246 60 V C 2.056 178.122 176.094 -0.047 0.000 1.047 60 V CA 1.639 63.947 62.300 0.015 0.000 1.035 60 V CB -0.344 31.540 31.823 0.102 0.000 0.658 60 V HN 0.263 nan 8.190 nan 0.000 0.452 61 K N 0.262 120.618 120.400 -0.074 0.000 2.057 61 K HA -0.116 4.204 4.320 0.001 0.000 0.207 61 K C 2.336 178.881 176.600 -0.092 0.000 1.049 61 K CA 1.449 57.698 56.287 -0.064 0.000 0.931 61 K CB -0.430 32.034 32.500 -0.060 0.000 0.714 61 K HN 0.462 nan 8.250 nan 0.000 0.440 62 A N 1.122 123.867 122.820 -0.125 0.000 1.908 62 A HA -0.265 4.056 4.320 0.001 0.000 0.218 62 A C 2.138 179.650 177.584 -0.119 0.000 1.181 62 A CA 1.743 53.712 52.037 -0.114 0.000 0.627 62 A CB -0.532 18.385 19.000 -0.138 0.000 0.818 62 A HN 0.251 nan 8.150 nan 0.000 0.445 63 Q N -0.165 119.533 119.800 -0.169 0.000 2.084 63 Q HA -0.032 4.309 4.340 0.001 0.000 0.202 63 Q C 1.947 177.675 176.000 -0.453 0.000 0.978 63 Q CA 2.074 57.711 55.803 -0.276 0.000 0.844 63 Q CB -0.956 27.589 28.738 -0.321 0.000 0.898 63 Q HN 0.513 nan 8.270 nan 0.000 0.426 64 G N 0.376 108.956 108.800 -0.367 0.000 2.418 64 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 64 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 64 G C 1.291 176.158 174.900 -0.056 0.000 1.158 64 G CA 0.844 45.844 45.100 -0.168 0.000 0.771 64 G HN 0.343 nan 8.290 nan 0.000 0.545 65 K N 0.444 120.814 120.400 -0.051 0.000 2.097 65 K HA -0.080 4.241 4.320 0.001 0.000 0.206 65 K C 2.466 179.082 176.600 0.027 0.000 1.049 65 K CA 1.323 57.608 56.287 -0.002 0.000 0.933 65 K CB -0.126 32.365 32.500 -0.015 0.000 0.717 65 K HN 0.394 nan 8.250 nan 0.000 0.442 66 K N 1.339 121.738 120.400 -0.001 0.000 2.103 66 K HA -0.079 4.242 4.320 0.001 0.000 0.204 66 K C 1.954 178.604 176.600 0.083 0.000 1.052 66 K CA 1.004 57.314 56.287 0.039 0.000 0.945 66 K CB 0.019 32.533 32.500 0.023 0.000 0.722 66 K HN -0.106 nan 8.250 nan 0.000 0.443 67 V N 2.149 122.096 119.914 0.055 0.000 2.261 67 V HA -0.230 3.891 4.120 0.001 0.000 0.246 67 V C 2.495 178.711 176.094 0.203 0.000 1.047 67 V CA 1.459 63.839 62.300 0.134 0.000 1.015 67 V CB -0.372 31.535 31.823 0.140 0.000 0.642 67 V HN 0.368 nan 8.190 nan 0.000 0.446 68 L N 0.175 121.507 121.223 0.181 0.000 2.217 68 L HA -0.026 4.315 4.340 0.001 0.000 0.211 68 L C 2.482 179.564 176.870 0.354 0.000 1.107 68 L CA 1.542 56.544 54.840 0.271 0.000 0.783 68 L CB -0.987 41.202 42.059 0.216 0.000 0.919 68 L HN 0.506 nan 8.230 nan 0.000 0.442 69 G N -0.538 108.407 108.800 0.241 0.000 2.418 69 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 69 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 69 G C 1.699 176.738 174.900 0.231 0.000 1.158 69 G CA 0.774 46.008 45.100 0.222 0.000 0.771 69 G HN 0.483 nan 8.290 nan 0.000 0.545 70 A N 0.255 123.217 122.820 0.237 0.000 1.929 70 A HA 0.146 4.467 4.320 0.001 0.000 0.216 70 A C 2.141 179.931 177.584 0.343 0.000 1.176 70 A CA 1.377 53.560 52.037 0.245 0.000 0.628 70 A CB -0.504 18.657 19.000 0.268 0.000 0.816 70 A HN 0.390 nan 8.150 nan 0.000 0.444 71 F N 0.757 120.839 119.950 0.221 0.000 2.095 71 F HA -0.178 4.350 4.527 0.001 0.000 0.298 71 F C 2.723 178.556 175.800 0.055 0.000 1.104 71 F CA 1.951 60.052 58.000 0.168 0.000 1.232 71 F CB -0.357 38.697 39.000 0.091 0.000 0.987 71 F HN 0.239 nan 8.300 nan 0.000 0.475 72 S N 0.115 116.019 115.700 0.340 0.000 2.359 72 S HA -0.245 4.226 4.470 0.001 0.000 0.224 72 S C 1.763 176.377 174.600 0.023 0.000 1.035 72 S CA 2.024 60.341 58.200 0.195 0.000 1.018 72 S CB -0.663 62.888 63.200 0.585 0.000 0.876 72 S HN 0.512 nan 8.310 nan 0.000 0.448 73 D N 0.559 121.008 120.400 0.082 0.000 2.178 73 D HA 0.003 4.644 4.640 0.001 0.000 0.201 73 D C 2.018 178.302 176.300 -0.026 0.000 0.980 73 D CA 1.128 55.145 54.000 0.028 0.000 0.842 73 D CB -0.979 39.847 40.800 0.043 0.000 0.948 73 D HN 0.544 nan 8.370 nan 0.000 0.472 74 G N 0.475 109.232 108.800 -0.072 0.000 2.470 74 G HA2 -0.169 3.792 3.960 0.001 0.000 0.220 74 G HA3 -0.169 3.792 3.960 0.001 0.000 0.220 74 G C 1.557 176.360 174.900 -0.161 0.000 1.121 74 G CA 0.106 45.150 45.100 -0.093 0.000 0.766 74 G HN 0.289 nan 8.290 nan 0.000 0.553 75 L N 0.451 121.485 121.223 -0.315 0.000 2.465 75 L HA 0.097 4.438 4.340 0.001 0.000 0.224 75 L C 2.941 179.648 176.870 -0.272 0.000 1.145 75 L CA 0.508 55.126 54.840 -0.370 0.000 0.834 75 L CB -0.096 41.644 42.059 -0.532 0.000 0.944 75 L HN 0.284 nan 8.230 nan 0.000 0.451 76 A N -1.315 121.340 122.820 -0.276 0.000 2.208 76 A HA -0.031 4.290 4.320 0.001 0.000 0.209 76 A C 0.604 177.801 177.584 -0.644 0.000 1.161 76 A CA 0.454 52.238 52.037 -0.421 0.000 0.782 76 A CB -0.496 18.216 19.000 -0.481 0.000 0.816 76 A HN 0.498 nan 8.150 nan 0.000 0.477 77 H N -0.997 117.986 119.070 -0.144 0.000 2.674 77 H HA 0.371 4.928 4.556 0.001 0.000 0.235 77 H C 0.735 175.990 175.328 -0.120 0.000 1.330 77 H CA -0.338 55.633 56.048 -0.129 0.000 1.052 77 H CB 0.182 29.853 29.762 -0.152 0.000 1.954 77 H HN 0.231 nan 8.280 nan 0.000 0.566 78 L N -0.132 121.041 121.223 -0.082 0.000 2.353 78 L HA -0.112 4.229 4.340 0.001 0.000 0.220 78 L C 0.949 177.782 176.870 -0.062 0.000 1.133 78 L CA 1.058 55.842 54.840 -0.095 0.000 0.798 78 L CB 0.118 42.088 42.059 -0.149 0.000 0.922 78 L HN 0.422 nan 8.230 nan 0.000 0.445 79 D N -0.635 119.740 120.400 -0.041 0.000 2.339 79 D HA -0.005 4.636 4.640 0.001 0.000 0.217 79 D C 0.414 176.709 176.300 -0.009 0.000 1.050 79 D CA 0.471 54.455 54.000 -0.027 0.000 0.856 79 D CB 0.156 40.939 40.800 -0.028 0.000 0.922 79 D HN 0.157 nan 8.370 nan 0.000 0.518 80 N N 0.356 119.057 118.700 0.002 0.000 2.620 80 N HA 0.096 4.837 4.740 0.001 0.000 0.277 80 N C 0.784 176.286 175.510 -0.012 0.000 1.726 80 N CA -0.028 53.014 53.050 -0.013 0.000 0.840 80 N CB -0.020 38.454 38.487 -0.021 0.000 1.379 80 N HN -0.115 nan 8.380 nan 0.000 0.506 81 L N 0.149 121.383 121.223 0.018 0.000 2.056 81 L HA -0.050 4.290 4.340 0.001 0.000 0.207 81 L C 2.013 178.960 176.870 0.128 0.000 1.078 81 L CA 1.070 55.979 54.840 0.114 0.000 0.749 81 L CB -0.117 42.005 42.059 0.106 0.000 0.901 81 L HN 0.270 nan 8.230 nan 0.000 0.433 82 K N 0.070 120.480 120.400 0.017 0.000 2.057 82 K HA -0.130 4.191 4.320 0.001 0.000 0.207 82 K C 2.145 178.749 176.600 0.007 0.000 1.049 82 K CA 1.374 57.653 56.287 -0.013 0.000 0.931 82 K CB -0.495 31.890 32.500 -0.193 0.000 0.714 82 K HN 0.395 nan 8.250 nan 0.000 0.440 83 G N 0.414 109.190 108.800 -0.041 0.000 2.404 83 G HA2 -0.231 3.730 3.960 0.001 0.000 0.215 83 G HA3 -0.231 3.730 3.960 0.001 0.000 0.215 83 G C 1.478 176.301 174.900 -0.129 0.000 1.174 83 G CA 1.250 46.310 45.100 -0.067 0.000 0.780 83 G HN 0.211 nan 8.290 nan 0.000 0.537 84 T N 0.809 115.234 114.554 -0.215 0.000 2.720 84 T HA -0.090 4.261 4.350 0.001 0.000 0.268 84 T C 1.630 176.027 174.700 -0.506 0.000 1.037 84 T CA 1.009 62.844 62.100 -0.442 0.000 1.144 84 T CB -0.265 68.250 68.868 -0.587 0.000 0.864 84 T HN 0.232 nan 8.240 nan 0.000 0.444 85 F N 0.460 120.361 119.950 -0.082 0.000 2.664 85 F HA 0.530 5.058 4.527 0.002 0.000 0.303 85 F C 1.985 177.774 175.800 -0.018 0.000 1.092 85 F CA -0.723 57.241 58.000 -0.061 0.000 1.305 85 F CB -0.467 38.478 39.000 -0.091 0.000 1.054 85 F HN 0.074 nan 8.300 nan 0.000 0.565 86 A N 0.011 122.894 122.820 0.104 0.000 1.873 86 A HA -0.212 4.109 4.320 0.001 0.000 0.218 86 A C 2.312 179.953 177.584 0.094 0.000 1.193 86 A CA 2.623 54.726 52.037 0.109 0.000 0.629 86 A CB -1.156 17.882 19.000 0.063 0.000 0.826 86 A HN 0.302 nan 8.150 nan 0.000 0.447 87 T N 0.268 114.855 114.554 0.054 0.000 2.821 87 T HA -0.032 4.318 4.350 0.001 0.000 0.267 87 T C 1.777 176.534 174.700 0.096 0.000 1.046 87 T CA 1.306 63.437 62.100 0.050 0.000 1.139 87 T CB -0.321 68.556 68.868 0.016 0.000 0.871 87 T HN 0.342 nan 8.240 nan 0.000 0.454 88 L N 0.770 122.082 121.223 0.147 0.000 2.141 88 L HA -0.073 4.267 4.340 0.001 0.000 0.209 88 L C 2.852 179.910 176.870 0.313 0.000 1.094 88 L CA 0.826 55.818 54.840 0.254 0.000 0.763 88 L CB -0.478 41.759 42.059 0.297 0.000 0.908 88 L HN 0.289 nan 8.230 nan 0.000 0.437 89 S N -0.010 115.819 115.700 0.215 0.000 2.356 89 S HA -0.217 4.254 4.470 0.001 0.000 0.223 89 S C 1.806 176.483 174.600 0.129 0.000 1.032 89 S CA 1.572 59.909 58.200 0.229 0.000 1.005 89 S CB -0.048 63.295 63.200 0.239 0.000 0.867 89 S HN 0.438 nan 8.310 nan 0.000 0.449 90 E N 0.327 120.576 120.200 0.082 0.000 2.085 90 E HA -0.153 4.198 4.350 0.001 0.000 0.194 90 E C 2.078 178.662 176.600 -0.026 0.000 0.994 90 E CA 1.362 57.767 56.400 0.009 0.000 0.801 90 E CB -0.281 29.432 29.700 0.021 0.000 0.743 90 E HN 0.418 nan 8.360 nan 0.000 0.453 91 L N 0.368 121.604 121.223 0.023 0.000 2.017 91 L HA -0.182 4.159 4.340 0.001 0.000 0.208 91 L C 1.953 178.758 176.870 -0.107 0.000 1.073 91 L CA 1.988 56.803 54.840 -0.042 0.000 0.745 91 L CB -0.333 41.711 42.059 -0.024 0.000 0.894 91 L HN 0.095 nan 8.230 nan 0.000 0.432 92 H N -2.113 116.947 119.070 -0.016 0.000 2.421 92 H HA -0.168 4.389 4.556 0.001 0.000 0.298 92 H C 2.335 177.595 175.328 -0.114 0.000 1.087 92 H CA 1.748 57.825 56.048 0.049 0.000 1.330 92 H CB -0.443 29.537 29.762 0.364 0.000 1.388 92 H HN 0.560 nan 8.280 nan 0.000 0.526 93 C N 0.308 119.398 119.300 -0.349 0.000 2.587 93 C HA -0.084 4.377 4.460 0.001 0.000 0.282 93 C C 2.245 177.025 174.990 -0.349 0.000 1.277 93 C CA 0.985 59.584 59.018 -0.699 0.000 1.702 93 C CB -0.453 26.552 27.740 -1.226 0.000 2.113 93 C HN 0.544 nan 8.230 nan 0.000 0.490 94 D N 0.410 120.661 120.400 -0.248 0.000 2.149 94 D HA -0.050 4.591 4.640 0.001 0.000 0.201 94 D C 2.175 178.325 176.300 -0.250 0.000 0.972 94 D CA 1.126 55.046 54.000 -0.134 0.000 0.835 94 D CB -0.260 40.532 40.800 -0.013 0.000 0.966 94 D HN 0.538 nan 8.370 nan 0.000 0.476 95 K N -0.138 120.056 120.400 -0.343 0.000 2.306 95 K HA 0.234 4.555 4.320 0.001 0.000 0.200 95 K C 2.135 178.382 176.600 -0.590 0.000 1.083 95 K CA 0.119 56.195 56.287 -0.353 0.000 0.959 95 K CB 0.179 32.580 32.500 -0.166 0.000 0.994 95 K HN 0.167 nan 8.250 nan 0.000 0.492 96 L N 0.703 121.620 121.223 -0.510 0.000 2.529 96 L HA 0.137 4.478 4.340 0.001 0.000 0.223 96 L C -0.284 176.446 176.870 -0.233 0.000 1.113 96 L CA 0.039 54.670 54.840 -0.348 0.000 0.861 96 L CB -0.545 41.319 42.059 -0.325 0.000 1.012 96 L HN 0.295 nan 8.230 nan 0.000 0.461 97 H N -0.990 118.115 119.070 0.058 0.000 2.770 97 H HA -0.106 4.451 4.556 0.001 0.000 0.309 97 H C -0.225 175.256 175.328 0.254 0.000 1.206 97 H CA 0.148 56.280 56.048 0.140 0.000 1.147 97 H CB -2.164 27.675 29.762 0.129 0.000 1.422 97 H HN 0.085 nan 8.280 nan 0.000 0.420 98 V N 1.500 121.537 119.914 0.205 0.000 2.406 98 V HA 0.053 4.174 4.120 0.001 0.000 0.272 98 V C 1.001 177.167 176.094 0.121 0.000 1.043 98 V CA -0.528 61.806 62.300 0.057 0.000 0.915 98 V CB 1.845 33.566 31.823 -0.170 0.000 0.988 98 V HN 0.278 nan 8.190 nan 0.000 0.466 99 D N 7.196 127.655 120.400 0.099 0.000 2.417 99 D HA 0.120 4.761 4.640 0.001 0.000 0.250 99 D C -1.607 174.432 176.300 -0.436 0.000 1.166 99 D CA -1.801 52.155 54.000 -0.073 0.000 0.881 99 D CB 1.905 42.716 40.800 0.019 0.000 1.164 99 D HN 0.221 nan 8.370 nan 0.000 0.467 100 P HA -0.131 nan 4.420 nan 0.000 0.223 100 P C 0.903 177.894 177.300 -0.516 0.000 1.144 100 P CA 0.816 63.422 63.100 -0.824 0.000 0.783 100 P CB 0.289 31.684 31.700 -0.507 0.000 0.771 101 E N 0.423 120.443 120.200 -0.300 0.000 2.160 101 E HA -0.215 4.135 4.350 0.001 0.000 0.195 101 E C 1.486 177.979 176.600 -0.180 0.000 0.991 101 E CA 1.595 57.897 56.400 -0.162 0.000 0.810 101 E CB -1.042 28.612 29.700 -0.077 0.000 0.742 101 E HN 0.263 nan 8.360 nan 0.000 0.466 102 N N -0.928 117.614 118.700 -0.263 0.000 2.205 102 N HA -0.153 4.588 4.740 0.001 0.000 0.186 102 N C 1.103 176.525 175.510 -0.147 0.000 1.015 102 N CA 1.310 54.236 53.050 -0.206 0.000 0.862 102 N CB -0.208 38.160 38.487 -0.199 0.000 0.986 102 N HN 0.167 nan 8.380 nan 0.000 0.429 103 F N 0.974 120.890 119.950 -0.057 0.000 2.186 103 F HA 0.011 4.538 4.527 0.001 0.000 0.299 103 F C 2.143 177.907 175.800 -0.061 0.000 1.090 103 F CA 0.767 58.725 58.000 -0.070 0.000 1.307 103 F CB -0.593 38.344 39.000 -0.104 0.000 1.019 103 F HN -0.039 nan 8.300 nan 0.000 0.489 104 R N 0.176 120.723 120.500 0.079 0.000 2.092 104 R HA -0.059 4.282 4.340 0.001 0.000 0.231 104 R C 2.190 178.473 176.300 -0.027 0.000 1.119 104 R CA 1.092 57.208 56.100 0.027 0.000 0.970 104 R CB -0.649 29.648 30.300 -0.004 0.000 0.864 104 R HN 0.293 nan 8.270 nan 0.000 0.440 105 L N 0.367 121.522 121.223 -0.112 0.000 2.056 105 L HA -0.153 4.188 4.340 0.001 0.000 0.207 105 L C 2.335 179.164 176.870 -0.069 0.000 1.078 105 L CA 0.611 55.309 54.840 -0.236 0.000 0.749 105 L CB -0.426 41.337 42.059 -0.493 0.000 0.901 105 L HN 0.168 nan 8.230 nan 0.000 0.433 106 L N 0.400 121.606 121.223 -0.028 0.000 2.083 106 L HA -0.065 4.276 4.340 0.001 0.000 0.209 106 L C 2.333 179.212 176.870 0.014 0.000 1.083 106 L CA 2.016 56.855 54.840 -0.002 0.000 0.752 106 L CB -1.049 41.029 42.059 0.033 0.000 0.899 106 L HN 0.130 nan 8.230 nan 0.000 0.433 107 G N -0.776 108.047 108.800 0.039 0.000 2.418 107 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 107 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 107 G C 1.422 176.364 174.900 0.070 0.000 1.158 107 G CA 0.829 45.964 45.100 0.058 0.000 0.771 107 G HN 0.454 nan 8.290 nan 0.000 0.545 108 N N 0.332 119.072 118.700 0.067 0.000 2.142 108 N HA -0.086 4.655 4.740 0.001 0.000 0.186 108 N C 2.284 177.849 175.510 0.092 0.000 1.023 108 N CA 1.026 54.131 53.050 0.093 0.000 0.852 108 N CB -0.495 38.050 38.487 0.097 0.000 0.998 108 N HN 0.203 nan 8.380 nan 0.000 0.424 109 V N 1.135 121.101 119.914 0.087 0.000 2.427 109 V HA -0.120 4.001 4.120 0.001 0.000 0.248 109 V C 2.272 178.364 176.094 -0.004 0.000 1.051 109 V CA 0.783 63.110 62.300 0.044 0.000 1.048 109 V CB -0.473 31.370 31.823 0.033 0.000 0.666 109 V HN 0.186 nan 8.190 nan 0.000 0.456 110 L N 0.125 121.341 121.223 -0.012 0.000 2.017 110 L HA -0.110 4.231 4.340 0.001 0.000 0.208 110 L C 2.378 179.219 176.870 -0.048 0.000 1.073 110 L CA 1.895 56.708 54.840 -0.045 0.000 0.745 110 L CB -0.598 41.407 42.059 -0.091 0.000 0.894 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.109 118.815 119.914 0.017 0.000 2.343 111 V HA -0.362 3.759 4.120 0.001 0.000 0.247 111 V C 2.662 178.690 176.094 -0.110 0.000 1.051 111 V CA 1.898 64.212 62.300 0.024 0.000 1.036 111 V CB -0.819 31.128 31.823 0.208 0.000 0.654 111 V HN 0.643 nan 8.190 nan 0.000 0.451 112 C N -0.715 118.565 119.300 -0.034 0.000 2.413 112 C HA -0.114 4.347 4.460 0.001 0.000 0.276 112 C C 2.743 177.679 174.990 -0.090 0.000 1.248 112 C CA 0.901 59.891 59.018 -0.048 0.000 1.742 112 C CB -0.873 26.852 27.740 -0.025 0.000 2.017 112 C HN 0.450 nan 8.230 nan 0.000 0.481 113 V N 0.812 120.670 119.914 -0.092 0.000 2.358 113 V HA -0.182 3.939 4.120 0.001 0.000 0.246 113 V C 2.309 178.325 176.094 -0.130 0.000 1.047 113 V CA 1.696 63.957 62.300 -0.066 0.000 1.035 113 V CB -0.558 31.224 31.823 -0.069 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N 0.090 121.145 121.223 -0.280 0.000 2.046 114 L HA -0.140 4.201 4.340 0.001 0.000 0.208 114 L C 2.741 179.303 176.870 -0.512 0.000 1.077 114 L CA 1.515 56.133 54.840 -0.371 0.000 0.747 114 L CB -0.819 40.847 42.059 -0.655 0.000 0.896 114 L HN 0.356 nan 8.230 nan 0.000 0.432 115 A N -0.961 121.410 122.820 -0.748 0.000 1.902 115 A HA -0.282 4.039 4.320 0.001 0.000 0.217 115 A C 2.243 179.825 177.584 -0.003 0.000 1.181 115 A CA 1.728 53.579 52.037 -0.310 0.000 0.623 115 A CB -0.981 17.994 19.000 -0.041 0.000 0.818 115 A HN 0.516 nan 8.150 nan 0.000 0.443 116 H N -2.141 116.859 119.070 -0.117 0.000 2.321 116 H HA -0.230 4.327 4.556 0.001 0.000 0.300 116 H C 2.202 177.474 175.328 -0.093 0.000 1.087 116 H CA 1.999 58.002 56.048 -0.076 0.000 1.319 116 H CB -0.071 29.645 29.762 -0.077 0.000 1.379 116 H HN 0.731 nan 8.280 nan 0.000 0.501 117 H N -0.598 118.303 119.070 -0.281 0.000 2.326 117 H HA -0.112 4.444 4.556 0.001 0.000 0.301 117 H C 1.472 176.503 175.328 -0.494 0.000 1.081 117 H CA 2.135 57.880 56.048 -0.506 0.000 1.334 117 H CB -0.165 29.199 29.762 -0.664 0.000 1.385 117 H HN 0.241 nan 8.280 nan 0.000 0.504 118 F N -0.231 119.657 119.950 -0.103 0.000 2.746 118 F HA 0.233 4.760 4.527 0.001 0.000 0.297 118 F C 2.012 177.796 175.800 -0.027 0.000 1.113 118 F CA 0.648 58.605 58.000 -0.072 0.000 1.367 118 F CB -0.026 39.016 39.000 0.069 0.000 1.111 118 F HN 0.478 nan 8.300 nan 0.000 0.590 119 G N 1.766 110.644 108.800 0.130 0.000 2.611 119 G HA2 -0.464 3.497 3.960 0.001 0.000 0.301 119 G HA3 -0.464 3.497 3.960 0.001 0.000 0.301 119 G C 1.367 176.373 174.900 0.177 0.000 1.233 119 G CA 0.712 45.880 45.100 0.112 0.000 0.993 119 G HN 0.449 nan 8.290 nan 0.000 0.553 120 K N 1.093 121.566 120.400 0.122 0.000 2.360 120 K HA 0.012 4.332 4.320 0.001 0.000 0.201 120 K C 2.067 178.741 176.600 0.124 0.000 1.046 120 K CA 2.018 58.373 56.287 0.112 0.000 0.945 120 K CB -0.086 32.456 32.500 0.070 0.000 0.750 120 K HN 0.635 nan 8.250 nan 0.000 0.464 121 E N 0.484 120.776 120.200 0.154 0.000 2.268 121 E HA -0.145 4.205 4.350 0.001 0.000 0.195 121 E C -0.227 176.464 176.600 0.152 0.000 0.995 121 E CA 0.239 56.716 56.400 0.128 0.000 0.836 121 E CB 0.000 29.779 29.700 0.131 0.000 0.763 121 E HN 0.378 nan 8.360 nan 0.000 0.491 122 F N 2.862 122.851 119.950 0.065 0.000 2.626 122 F HA 0.099 4.627 4.527 0.001 0.000 0.353 122 F C 0.230 176.064 175.800 0.057 0.000 1.230 122 F CA -0.284 57.748 58.000 0.053 0.000 1.298 122 F CB -0.505 38.556 39.000 0.102 0.000 1.670 122 F HN -0.155 nan 8.300 nan 0.000 0.633 123 T N 1.492 115.990 114.554 -0.094 0.000 2.701 123 T HA 0.174 4.525 4.350 0.001 0.000 0.303 123 T C -1.514 173.074 174.700 -0.185 0.000 1.030 123 T CA -1.277 60.771 62.100 -0.086 0.000 1.010 123 T CB 0.796 69.630 68.868 -0.057 0.000 1.007 123 T HN 0.158 nan 8.240 nan 0.000 0.532 124 P HA -0.035 nan 4.420 nan 0.000 0.215 124 P C -1.455 175.778 177.300 -0.112 0.000 1.157 124 P CA 1.409 64.457 63.100 -0.087 0.000 0.874 124 P CB -1.181 30.501 31.700 -0.031 0.000 0.790 125 P HA -0.088 nan 4.420 nan 0.000 0.217 125 P C 1.601 178.839 177.300 -0.104 0.000 1.150 125 P CA 0.979 64.034 63.100 -0.075 0.000 0.832 125 P CB -0.435 31.236 31.700 -0.049 0.000 0.787 126 V N 0.128 119.942 119.914 -0.166 0.000 2.343 126 V HA -0.275 3.846 4.120 0.001 0.000 0.247 126 V C 2.740 178.670 176.094 -0.273 0.000 1.051 126 V CA 1.976 64.172 62.300 -0.172 0.000 1.036 126 V CB -1.242 30.461 31.823 -0.201 0.000 0.654 126 V HN 0.197 nan 8.190 nan 0.000 0.451 127 Q N 0.169 119.590 119.800 -0.632 0.000 2.061 127 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 127 Q C 2.244 178.216 176.000 -0.047 0.000 0.984 127 Q CA 2.207 57.703 55.803 -0.511 0.000 0.846 127 Q CB -0.323 28.189 28.738 -0.376 0.000 0.902 127 Q HN 0.607 nan 8.270 nan 0.000 0.421 128 A N 0.770 123.556 122.820 -0.056 0.000 1.940 128 A HA -0.137 4.184 4.320 0.001 0.000 0.219 128 A C 2.278 179.873 177.584 0.018 0.000 1.176 128 A CA 1.762 53.801 52.037 0.003 0.000 0.631 128 A CB -0.945 18.049 19.000 -0.011 0.000 0.814 128 A HN 0.596 nan 8.150 nan 0.000 0.446 129 A N -1.562 121.257 122.820 -0.003 0.000 1.898 129 A HA -0.071 4.250 4.320 0.001 0.000 0.216 129 A C 2.088 179.640 177.584 -0.053 0.000 1.181 129 A CA 1.512 53.521 52.037 -0.046 0.000 0.620 129 A CB -0.788 18.159 19.000 -0.088 0.000 0.819 129 A HN 0.567 nan 8.150 nan 0.000 0.442 130 Y N 0.297 120.637 120.300 0.067 0.000 2.242 130 Y HA -0.204 4.347 4.550 0.001 0.000 0.291 130 Y C 2.855 178.847 175.900 0.154 0.000 1.137 130 Y CA 1.730 59.932 58.100 0.170 0.000 1.181 130 Y CB -0.044 38.623 38.460 0.344 0.000 0.989 130 Y HN 0.328 nan 8.280 nan 0.000 0.527 131 Q N 0.458 120.403 119.800 0.242 0.000 2.084 131 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 131 Q C 2.056 178.117 176.000 0.102 0.000 0.978 131 Q CA 1.414 57.319 55.803 0.170 0.000 0.844 131 Q CB -0.314 28.500 28.738 0.127 0.000 0.898 131 Q HN 0.512 nan 8.270 nan 0.000 0.426 132 K N 0.030 120.463 120.400 0.054 0.000 2.057 132 K HA -0.103 4.218 4.320 0.001 0.000 0.207 132 K C 2.226 178.825 176.600 -0.002 0.000 1.049 132 K CA 1.285 57.581 56.287 0.015 0.000 0.931 132 K CB -0.081 32.410 32.500 -0.015 0.000 0.714 132 K HN -0.003 nan 8.250 nan 0.000 0.440 133 V N 1.328 121.229 119.914 -0.022 0.000 2.295 133 V HA -0.224 3.897 4.120 0.001 0.000 0.246 133 V C 2.378 178.497 176.094 0.042 0.000 1.049 133 V CA 1.943 64.210 62.300 -0.056 0.000 1.024 133 V CB -0.510 31.220 31.823 -0.155 0.000 0.648 133 V HN 0.252 nan 8.190 nan 0.000 0.447 134 V N -0.841 119.173 119.914 0.167 0.000 2.515 134 V HA -0.071 4.050 4.120 0.001 0.000 0.250 134 V C 2.441 178.595 176.094 0.100 0.000 1.058 134 V CA 1.756 64.182 62.300 0.210 0.000 1.064 134 V CB -1.261 30.703 31.823 0.234 0.000 0.675 134 V HN 0.374 nan 8.190 nan 0.000 0.461 135 A N 1.445 124.308 122.820 0.072 0.000 1.930 135 A HA 0.100 4.421 4.320 0.001 0.000 0.217 135 A C 2.390 179.978 177.584 0.007 0.000 1.175 135 A CA 1.807 53.869 52.037 0.041 0.000 0.627 135 A CB -1.458 17.566 19.000 0.040 0.000 0.815 135 A HN 0.679 nan 8.150 nan 0.000 0.443 136 G N -0.492 108.301 108.800 -0.012 0.000 2.421 136 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 136 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 136 G C 1.505 176.350 174.900 -0.092 0.000 1.171 136 G CA 1.308 46.382 45.100 -0.043 0.000 0.775 136 G HN 0.314 nan 8.290 nan 0.000 0.543 137 V N 1.431 121.262 119.914 -0.138 0.000 2.358 137 V HA -0.070 4.051 4.120 0.001 0.000 0.246 137 V C 3.304 179.196 176.094 -0.337 0.000 1.047 137 V CA 1.893 63.992 62.300 -0.333 0.000 1.035 137 V CB -0.718 30.904 31.823 -0.335 0.000 0.658 137 V HN 0.474 nan 8.190 nan 0.000 0.452 138 A N 0.390 123.122 122.820 -0.146 0.000 1.902 138 A HA -0.222 4.099 4.320 0.001 0.000 0.217 138 A C 2.062 179.628 177.584 -0.029 0.000 1.181 138 A CA 2.028 54.028 52.037 -0.063 0.000 0.623 138 A CB -0.634 18.413 19.000 0.078 0.000 0.818 138 A HN 0.575 nan 8.150 nan 0.000 0.443 139 N N 0.399 119.086 118.700 -0.021 0.000 2.188 139 N HA -0.068 4.673 4.740 0.001 0.000 0.184 139 N C 1.867 177.397 175.510 0.032 0.000 1.018 139 N CA 1.505 54.568 53.050 0.022 0.000 0.858 139 N CB -0.566 37.932 38.487 0.019 0.000 0.989 139 N HN 0.463 nan 8.380 nan 0.000 0.426 140 A N 0.896 123.690 122.820 -0.043 0.000 1.902 140 A HA -0.027 4.294 4.320 0.001 0.000 0.217 140 A C 2.277 179.867 177.584 0.011 0.000 1.181 140 A CA 0.913 52.947 52.037 -0.006 0.000 0.623 140 A CB -0.731 18.273 19.000 0.006 0.000 0.818 140 A HN 0.228 nan 8.150 nan 0.000 0.443 141 L N -1.007 120.091 121.223 -0.208 0.000 2.376 141 L HA -0.072 4.269 4.340 0.001 0.000 0.219 141 L C 2.632 179.569 176.870 0.111 0.000 1.133 141 L CA 0.725 55.404 54.840 -0.268 0.000 0.816 141 L CB -0.154 41.283 42.059 -1.037 0.000 0.933 141 L HN 0.437 nan 8.230 nan 0.000 0.449 142 A N -2.116 120.802 122.820 0.162 0.000 2.195 142 A HA -0.107 4.214 4.320 0.001 0.000 0.210 142 A C 2.078 179.854 177.584 0.320 0.000 1.165 142 A CA 0.121 52.270 52.037 0.186 0.000 0.806 142 A CB -0.620 18.398 19.000 0.031 0.000 0.847 142 A HN 0.404 nan 8.150 nan 0.000 0.482 143 H N 0.434 119.620 119.070 0.193 0.000 2.421 143 H HA -0.014 4.542 4.556 0.000 0.000 0.298 143 H C 0.619 176.070 175.328 0.205 0.000 1.087 143 H CA 1.267 57.414 56.048 0.164 0.000 1.330 143 H CB 0.300 30.125 29.762 0.105 0.000 1.388 143 H HN 0.193 nan 8.280 nan 0.000 0.526 144 K N 0.576 121.115 120.400 0.231 0.000 2.417 144 K HA 0.014 4.335 4.320 0.001 0.000 0.196 144 K C -0.366 176.361 176.600 0.211 0.000 1.023 144 K CA -0.217 56.151 56.287 0.136 0.000 1.122 144 K CB -0.313 32.265 32.500 0.130 0.000 0.850 144 K HN 0.197 nan 8.250 nan 0.000 0.521 145 Y N 1.808 122.183 120.300 0.124 0.000 2.480 145 Y HA 0.012 4.563 4.550 0.002 0.000 0.338 145 Y C 1.202 177.196 175.900 0.157 0.000 1.220 145 Y CA 0.193 58.371 58.100 0.131 0.000 1.430 145 Y CB 0.370 38.879 38.460 0.081 0.000 1.311 145 Y HN 0.308 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.138 119.070 0.113 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.086 56.048 0.064 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496