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 1yg5_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPHTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA 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 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 H N 1.558 120.607 119.070 -0.036 0.000 4.854 2 H HA -0.015 4.542 4.556 0.002 0.000 0.158 2 H C -0.694 174.611 175.328 -0.038 0.000 0.697 2 H CA 0.550 56.579 56.048 -0.032 0.000 1.332 2 H CB 0.153 29.899 29.762 -0.027 0.000 1.529 2 H HN 0.367 nan 8.280 nan 0.000 0.903 3 L N 4.696 125.901 121.223 -0.030 0.000 2.264 3 L HA 0.111 4.452 4.340 0.002 0.000 0.287 3 L C 0.550 177.340 176.870 -0.134 0.000 1.039 3 L CA -0.241 54.544 54.840 -0.092 0.000 0.829 3 L CB 1.432 43.448 42.059 -0.072 0.000 1.211 3 L HN 0.422 nan 8.230 nan 0.000 0.427 4 T N 5.999 120.442 114.554 -0.185 0.000 2.919 4 T HA 0.111 4.462 4.350 0.002 0.000 0.302 4 T C -1.468 173.166 174.700 -0.110 0.000 1.031 4 T CA -0.953 61.044 62.100 -0.172 0.000 1.127 4 T CB 1.418 70.172 68.868 -0.189 0.000 0.952 4 T HN 0.412 nan 8.240 nan 0.000 0.540 5 P HA -0.149 nan 4.420 nan 0.000 0.216 5 P C 1.505 178.770 177.300 -0.059 0.000 1.150 5 P CA 0.840 63.902 63.100 -0.062 0.000 0.843 5 P CB 0.162 31.833 31.700 -0.048 0.000 0.787 6 E N 0.452 120.615 120.200 -0.062 0.000 2.265 6 E HA -0.203 4.148 4.350 0.002 0.000 0.196 6 E C 1.462 178.023 176.600 -0.064 0.000 0.996 6 E CA 1.267 57.635 56.400 -0.054 0.000 0.832 6 E CB -0.892 28.779 29.700 -0.049 0.000 0.756 6 E HN 0.494 nan 8.360 nan 0.000 0.491 7 E N 1.440 121.590 120.200 -0.083 0.000 2.075 7 E HA 0.007 4.358 4.350 0.002 0.000 0.190 7 E C 2.047 178.580 176.600 -0.111 0.000 0.969 7 E CA 0.260 56.600 56.400 -0.100 0.000 0.815 7 E CB -0.138 29.494 29.700 -0.113 0.000 0.776 7 E HN 0.114 nan 8.360 nan 0.000 0.457 8 K N 0.863 121.205 120.400 -0.098 0.000 2.160 8 K HA -0.148 4.174 4.320 0.002 0.000 0.206 8 K C 2.376 178.935 176.600 -0.069 0.000 1.047 8 K CA 1.369 57.602 56.287 -0.090 0.000 0.930 8 K CB -0.131 32.329 32.500 -0.067 0.000 0.720 8 K HN -0.041 nan 8.250 nan 0.000 0.450 9 S N -0.387 115.280 115.700 -0.054 0.000 2.406 9 S HA 0.014 4.485 4.470 0.002 0.000 0.224 9 S C 1.844 176.431 174.600 -0.022 0.000 1.030 9 S CA 0.809 58.992 58.200 -0.029 0.000 0.958 9 S CB -0.005 63.179 63.200 -0.026 0.000 0.811 9 S HN 0.383 nan 8.310 nan 0.000 0.489 10 A N 0.947 123.741 122.820 -0.043 0.000 1.841 10 A HA 0.018 4.339 4.320 0.002 0.000 0.214 10 A C 2.284 179.859 177.584 -0.015 0.000 1.195 10 A CA 1.621 53.642 52.037 -0.027 0.000 0.611 10 A CB -1.343 17.628 19.000 -0.049 0.000 0.835 10 A HN 0.375 nan 8.150 nan 0.000 0.443 11 V N -0.291 119.542 119.914 -0.134 0.000 2.317 11 V HA -0.290 3.831 4.120 0.002 0.000 0.251 11 V C 2.805 178.918 176.094 0.031 0.000 1.065 11 V CA 2.761 64.906 62.300 -0.259 0.000 1.049 11 V CB -0.869 30.639 31.823 -0.524 0.000 0.651 11 V HN 0.673 nan 8.190 nan 0.000 0.450 12 T N -0.371 114.197 114.554 0.024 0.000 2.674 12 T HA -0.159 4.192 4.350 0.002 0.000 0.265 12 T C 1.851 176.644 174.700 0.156 0.000 1.039 12 T CA 1.612 63.771 62.100 0.098 0.000 1.150 12 T CB -0.399 68.494 68.868 0.042 0.000 0.864 12 T HN 0.610 nan 8.240 nan 0.000 0.427 13 A N 0.237 123.118 122.820 0.101 0.000 2.178 13 A HA 0.055 4.377 4.320 0.002 0.000 0.218 13 A C 2.112 179.756 177.584 0.100 0.000 1.157 13 A CA 1.060 53.150 52.037 0.088 0.000 0.689 13 A CB -0.484 18.547 19.000 0.052 0.000 0.787 13 A HN 0.504 nan 8.150 nan 0.000 0.465 14 L N -2.486 118.826 121.223 0.148 0.000 2.316 14 L HA 0.158 4.500 4.340 0.002 0.000 0.207 14 L C 2.101 179.027 176.870 0.094 0.000 1.070 14 L CA 0.514 55.379 54.840 0.042 0.000 0.820 14 L CB -0.348 41.729 42.059 0.030 0.000 0.992 14 L HN 0.621 nan 8.230 nan 0.000 0.466 15 W N 0.967 122.314 121.300 0.078 0.000 2.335 15 W HA -0.187 4.474 4.660 0.002 0.000 0.311 15 W C 1.930 178.500 176.519 0.084 0.000 1.213 15 W CA 1.683 59.091 57.345 0.105 0.000 1.274 15 W CB -0.432 29.121 29.460 0.156 0.000 1.148 15 W HN 0.375 nan 8.180 nan 0.000 0.498 16 G N 0.830 109.724 108.800 0.157 0.000 2.562 16 G HA2 -0.331 3.631 3.960 0.002 0.000 0.223 16 G HA3 -0.331 3.631 3.960 0.002 0.000 0.223 16 G C 1.415 176.309 174.900 -0.011 0.000 1.102 16 G CA 1.118 46.253 45.100 0.057 0.000 0.742 16 G HN 0.328 nan 8.290 nan 0.000 0.587 17 K N -0.348 120.062 120.400 0.016 0.000 2.374 17 K HA 0.255 4.576 4.320 0.002 0.000 0.196 17 K C 0.036 176.668 176.600 0.053 0.000 1.023 17 K CA -0.393 55.944 56.287 0.082 0.000 1.103 17 K CB 1.024 33.676 32.500 0.254 0.000 0.848 17 K HN 0.131 nan 8.250 nan 0.000 0.528 18 V N 2.865 122.681 119.914 -0.164 0.000 2.508 18 V HA -0.011 4.110 4.120 0.002 0.000 0.281 18 V C 0.358 176.245 176.094 -0.346 0.000 1.041 18 V CA -0.700 61.411 62.300 -0.315 0.000 1.016 18 V CB 0.821 32.136 31.823 -0.847 0.000 0.984 18 V HN 0.283 nan 8.190 nan 0.000 0.478 19 N N 4.842 123.343 118.700 -0.331 0.000 2.448 19 N HA 0.066 4.807 4.740 0.002 0.000 0.250 19 N C 0.917 176.275 175.510 -0.254 0.000 1.136 19 N CA 0.029 52.926 53.050 -0.254 0.000 0.953 19 N CB 1.459 39.809 38.487 -0.227 0.000 1.251 19 N HN 0.434 nan 8.380 nan 0.000 0.502 20 V N 3.768 123.557 119.914 -0.208 0.000 2.252 20 V HA -0.288 3.834 4.120 0.002 0.000 0.249 20 V C 1.466 177.503 176.094 -0.096 0.000 1.056 20 V CA 1.954 64.163 62.300 -0.151 0.000 1.022 20 V CB -0.584 31.197 31.823 -0.070 0.000 0.641 20 V HN 0.556 nan 8.190 nan 0.000 0.445 21 D N -0.405 119.952 120.400 -0.071 0.000 2.190 21 D HA -0.178 4.463 4.640 0.002 0.000 0.200 21 D C 2.221 178.490 176.300 -0.051 0.000 0.992 21 D CA 1.549 55.521 54.000 -0.047 0.000 0.854 21 D CB -0.102 40.676 40.800 -0.037 0.000 0.936 21 D HN 0.598 nan 8.370 nan 0.000 0.462 22 E N -0.371 119.781 120.200 -0.080 0.000 2.060 22 E HA -0.037 4.314 4.350 0.002 0.000 0.189 22 E C 2.121 178.684 176.600 -0.062 0.000 0.974 22 E CA 0.365 56.735 56.400 -0.051 0.000 0.808 22 E CB 0.243 29.926 29.700 -0.027 0.000 0.768 22 E HN 0.069 nan 8.360 nan 0.000 0.453 23 V N 0.818 120.632 119.914 -0.167 0.000 2.759 23 V HA -0.136 3.985 4.120 0.002 0.000 0.256 23 V C 2.109 178.171 176.094 -0.053 0.000 1.080 23 V CA 1.735 63.950 62.300 -0.143 0.000 1.101 23 V CB -0.667 31.004 31.823 -0.253 0.000 0.698 23 V HN 0.360 nan 8.190 nan 0.000 0.477 24 G N 0.257 109.035 108.800 -0.037 0.000 2.408 24 G HA2 -0.005 3.957 3.960 0.002 0.000 0.213 24 G HA3 -0.005 3.957 3.960 0.002 0.000 0.213 24 G C 1.594 176.506 174.900 0.020 0.000 1.177 24 G CA 0.728 45.833 45.100 0.007 0.000 0.802 24 G HN 0.529 nan 8.290 nan 0.000 0.533 25 G N 0.582 109.387 108.800 0.008 0.000 2.433 25 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 25 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 25 G C 1.527 176.436 174.900 0.016 0.000 1.186 25 G CA 1.236 46.344 45.100 0.013 0.000 0.779 25 G HN 0.483 nan 8.290 nan 0.000 0.543 26 E N 0.295 120.504 120.200 0.016 0.000 2.058 26 E HA -0.086 4.265 4.350 0.002 0.000 0.194 26 E C 2.799 179.411 176.600 0.018 0.000 0.997 26 E CA 1.327 57.738 56.400 0.019 0.000 0.801 26 E CB -0.271 29.457 29.700 0.046 0.000 0.746 26 E HN 0.358 nan 8.360 nan 0.000 0.450 27 A N 0.573 123.409 122.820 0.026 0.000 1.835 27 A HA -0.200 4.121 4.320 0.002 0.000 0.215 27 A C 2.190 179.810 177.584 0.061 0.000 1.199 27 A CA 1.528 53.590 52.037 0.041 0.000 0.615 27 A CB -1.071 17.954 19.000 0.042 0.000 0.838 27 A HN 0.350 nan 8.150 nan 0.000 0.444 28 L N 0.019 121.283 121.223 0.069 0.000 2.051 28 L HA -0.189 4.153 4.340 0.002 0.000 0.214 28 L C 2.474 179.367 176.870 0.039 0.000 1.076 28 L CA 2.446 57.331 54.840 0.074 0.000 0.758 28 L CB -0.816 41.292 42.059 0.081 0.000 0.890 28 L HN 0.408 nan 8.230 nan 0.000 0.433 29 G N -1.424 107.391 108.800 0.024 0.000 2.414 29 G HA2 -0.260 3.701 3.960 0.002 0.000 0.215 29 G HA3 -0.260 3.701 3.960 0.002 0.000 0.215 29 G C 1.682 176.589 174.900 0.012 0.000 1.188 29 G CA 0.778 45.885 45.100 0.011 0.000 0.783 29 G HN 0.353 nan 8.290 nan 0.000 0.537 30 R N -0.278 120.225 120.500 0.006 0.000 2.105 30 R HA -0.028 4.314 4.340 0.002 0.000 0.239 30 R C 2.477 178.792 176.300 0.025 0.000 1.135 30 R CA 1.134 57.227 56.100 -0.011 0.000 0.967 30 R CB -0.621 29.661 30.300 -0.030 0.000 0.861 30 R HN 0.381 nan 8.270 nan 0.000 0.442 31 L N 0.762 122.043 121.223 0.096 0.000 2.081 31 L HA -0.182 4.160 4.340 0.002 0.000 0.212 31 L C 1.673 178.640 176.870 0.161 0.000 1.080 31 L CA 1.745 56.700 54.840 0.191 0.000 0.754 31 L CB -0.110 42.081 42.059 0.220 0.000 0.893 31 L HN 0.178 nan 8.230 nan 0.000 0.433 32 L N -2.342 118.946 121.223 0.107 0.000 2.270 32 L HA -0.048 4.293 4.340 0.002 0.000 0.210 32 L C 2.244 179.137 176.870 0.039 0.000 1.104 32 L CA 0.194 55.101 54.840 0.112 0.000 0.804 32 L CB -0.378 41.752 42.059 0.118 0.000 0.937 32 L HN 0.084 nan 8.230 nan 0.000 0.450 33 V N -0.731 119.180 119.914 -0.005 0.000 2.446 33 V HA -0.123 3.998 4.120 0.002 0.000 0.244 33 V C 2.260 178.283 176.094 -0.119 0.000 1.039 33 V CA 0.992 63.266 62.300 -0.045 0.000 1.045 33 V CB 0.513 32.309 31.823 -0.046 0.000 0.681 33 V HN 0.158 nan 8.190 nan 0.000 0.459 34 V N -1.348 118.432 119.914 -0.223 0.000 2.719 34 V HA -0.054 4.067 4.120 0.002 0.000 0.252 34 V C 0.595 176.253 176.094 -0.726 0.000 1.065 34 V CA 1.137 63.133 62.300 -0.508 0.000 1.086 34 V CB -0.531 30.847 31.823 -0.742 0.000 0.700 34 V HN 0.625 nan 8.190 nan 0.000 0.467 35 Y N -1.064 119.203 120.300 -0.054 0.000 2.584 35 Y HA 0.397 4.948 4.550 0.002 0.000 0.358 35 Y C -1.973 173.719 175.900 -0.347 0.000 1.028 35 Y CA -2.869 55.121 58.100 -0.182 0.000 1.148 35 Y CB 0.414 38.737 38.460 -0.229 0.000 1.126 35 Y HN 0.163 nan 8.280 nan 0.000 0.658 36 P HA -0.239 nan 4.420 nan 0.000 0.220 36 P C 1.476 178.789 177.300 0.022 0.000 1.144 36 P CA 1.847 64.952 63.100 0.009 0.000 0.800 36 P CB -0.013 31.715 31.700 0.047 0.000 0.772 37 H N -1.459 117.703 119.070 0.154 0.000 2.457 37 H HA -0.037 4.520 4.556 0.002 0.000 0.294 37 H C 1.371 176.799 175.328 0.168 0.000 1.064 37 H CA 1.868 57.989 56.048 0.122 0.000 1.330 37 H CB -1.614 28.214 29.762 0.110 0.000 1.395 37 H HN 0.172 nan 8.280 nan 0.000 0.541 38 T N -1.267 113.213 114.554 -0.122 0.000 2.977 38 T HA -0.179 4.173 4.350 0.002 0.000 0.271 38 T C 1.972 176.792 174.700 0.200 0.000 1.105 38 T CA 1.160 63.371 62.100 0.184 0.000 1.116 38 T CB -0.271 68.695 68.868 0.164 0.000 0.878 38 T HN 0.404 nan 8.240 nan 0.000 0.509 39 Q N 1.468 121.365 119.800 0.162 0.000 2.112 39 Q HA -0.258 4.084 4.340 0.002 0.000 0.206 39 Q C 2.643 178.674 176.000 0.052 0.000 0.987 39 Q CA 2.063 57.978 55.803 0.186 0.000 0.858 39 Q CB -0.255 28.558 28.738 0.125 0.000 0.905 39 Q HN 0.768 nan 8.270 nan 0.000 0.420 40 R N -0.341 120.129 120.500 -0.050 0.000 2.134 40 R HA -0.229 4.113 4.340 0.002 0.000 0.248 40 R C 1.848 177.922 176.300 -0.377 0.000 1.143 40 R CA 2.143 58.111 56.100 -0.220 0.000 0.957 40 R CB -1.191 28.903 30.300 -0.343 0.000 0.867 40 R HN 0.267 nan 8.270 nan 0.000 0.441 41 F N 1.093 120.776 119.950 -0.445 0.000 2.161 41 F HA -0.108 4.420 4.527 0.002 0.000 0.300 41 F C 1.270 176.582 175.800 -0.813 0.000 1.089 41 F CA 1.359 58.936 58.000 -0.705 0.000 1.282 41 F CB -0.241 38.217 39.000 -0.904 0.000 1.010 41 F HN -0.003 nan 8.300 nan 0.000 0.485 42 F N -0.897 118.954 119.950 -0.166 0.000 2.925 42 F HA 0.295 4.823 4.527 0.002 0.000 0.302 42 F C 1.327 177.010 175.800 -0.194 0.000 1.189 42 F CA -0.721 56.992 58.000 -0.479 0.000 1.346 42 F CB -1.000 37.304 39.000 -1.160 0.000 0.954 42 F HN -0.117 nan 8.300 nan 0.000 0.506 43 E N 0.917 121.109 120.200 -0.014 0.000 2.108 43 E HA -0.275 4.076 4.350 0.002 0.000 0.203 43 E C 2.186 178.846 176.600 0.100 0.000 1.022 43 E CA 2.071 58.492 56.400 0.034 0.000 0.823 43 E CB -0.251 29.434 29.700 -0.025 0.000 0.744 43 E HN 0.504 nan 8.360 nan 0.000 0.456 44 S N 0.010 115.769 115.700 0.098 0.000 2.595 44 S HA -0.062 4.409 4.470 0.002 0.000 0.235 44 S C 1.408 176.208 174.600 0.333 0.000 0.974 44 S CA 0.152 58.451 58.200 0.166 0.000 0.942 44 S CB -0.292 62.992 63.200 0.141 0.000 0.766 44 S HN 0.062 nan 8.310 nan 0.000 0.536 45 F N 2.251 122.261 119.950 0.101 0.000 2.615 45 F HA 0.404 4.933 4.527 0.002 0.000 0.297 45 F C 1.876 177.706 175.800 0.051 0.000 1.124 45 F CA -0.211 57.835 58.000 0.077 0.000 1.451 45 F CB -0.318 38.730 39.000 0.080 0.000 1.103 45 F HN 0.536 nan 8.300 nan 0.000 0.569 46 G N -0.087 108.852 108.800 0.233 0.000 2.416 46 G HA2 -0.194 3.767 3.960 0.002 0.000 0.203 46 G HA3 -0.194 3.767 3.960 0.002 0.000 0.203 46 G C -1.051 173.918 174.900 0.116 0.000 1.227 46 G CA -0.588 44.590 45.100 0.130 0.000 1.041 46 G HN 0.042 nan 8.290 nan 0.000 0.546 47 D N 0.722 121.168 120.400 0.076 0.000 2.434 47 D HA 0.404 5.045 4.640 0.002 0.000 0.252 47 D C 1.194 177.539 176.300 0.074 0.000 1.185 47 D CA 0.447 54.485 54.000 0.063 0.000 0.886 47 D CB 0.179 41.003 40.800 0.040 0.000 1.148 47 D HN 0.476 nan 8.370 nan 0.000 0.483 48 L N 3.007 124.276 121.223 0.077 0.000 3.366 48 L HA 0.077 4.418 4.340 0.002 0.000 0.304 48 L C 1.778 178.682 176.870 0.056 0.000 1.292 48 L CA -0.209 54.679 54.840 0.079 0.000 1.012 48 L CB 0.170 42.297 42.059 0.115 0.000 1.414 48 L HN 0.351 nan 8.230 nan 0.000 0.603 49 S N -0.902 114.824 115.700 0.043 0.000 2.348 49 S HA -0.091 4.381 4.470 0.002 0.000 0.221 49 S C 1.145 175.759 174.600 0.023 0.000 1.033 49 S CA 1.288 59.507 58.200 0.031 0.000 1.010 49 S CB -0.423 62.792 63.200 0.025 0.000 0.891 49 S HN 0.501 nan 8.310 nan 0.000 0.442 50 T N -1.590 112.975 114.554 0.018 0.000 2.912 50 T HA 0.589 4.940 4.350 0.002 0.000 0.288 50 T C -2.484 172.220 174.700 0.006 0.000 1.030 50 T CA -2.114 59.992 62.100 0.010 0.000 1.020 50 T CB 1.756 70.627 68.868 0.006 0.000 1.056 50 T HN -0.152 nan 8.240 nan 0.000 0.480 51 P HA -0.189 nan 4.420 nan 0.000 0.210 51 P C 1.175 178.471 177.300 -0.007 0.000 1.151 51 P CA 1.492 64.586 63.100 -0.010 0.000 0.949 51 P CB -0.078 31.611 31.700 -0.018 0.000 0.786 52 D N -1.305 119.090 120.400 -0.009 0.000 2.254 52 D HA -0.195 4.446 4.640 0.002 0.000 0.201 52 D C 1.832 178.130 176.300 -0.003 0.000 0.998 52 D CA 1.734 55.729 54.000 -0.008 0.000 0.885 52 D CB -0.683 40.112 40.800 -0.008 0.000 0.915 52 D HN 0.171 nan 8.370 nan 0.000 0.460 53 A N 0.419 123.241 122.820 0.003 0.000 1.855 53 A HA -0.112 4.209 4.320 0.002 0.000 0.215 53 A C 2.561 180.153 177.584 0.013 0.000 1.191 53 A CA 1.491 53.533 52.037 0.009 0.000 0.613 53 A CB -0.649 18.361 19.000 0.016 0.000 0.829 53 A HN 0.165 nan 8.150 nan 0.000 0.442 54 V N -0.314 119.610 119.914 0.017 0.000 2.307 54 V HA -0.246 3.875 4.120 0.002 0.000 0.245 54 V C 2.530 178.630 176.094 0.010 0.000 1.045 54 V CA 1.815 64.129 62.300 0.023 0.000 1.024 54 V CB -0.897 30.942 31.823 0.026 0.000 0.651 54 V HN 0.446 nan 8.190 nan 0.000 0.449 55 M N 1.060 120.660 119.600 0.000 0.000 2.374 55 M HA 0.022 4.503 4.480 0.002 0.000 0.264 55 M C 2.019 178.314 176.300 -0.008 0.000 1.067 55 M CA 1.643 56.940 55.300 -0.006 0.000 1.103 55 M CB -1.555 31.037 32.600 -0.013 0.000 1.402 55 M HN 0.476 nan 8.290 nan 0.000 0.444 56 G N -0.130 108.666 108.800 -0.007 0.000 3.088 56 G HA2 -0.062 3.900 3.960 0.002 0.000 0.217 56 G HA3 -0.062 3.900 3.960 0.002 0.000 0.217 56 G C 0.491 175.381 174.900 -0.016 0.000 1.159 56 G CA -0.225 44.868 45.100 -0.011 0.000 0.760 56 G HN 0.386 nan 8.290 nan 0.000 0.550 57 N N 1.330 120.021 118.700 -0.016 0.000 2.406 57 N HA 0.176 4.917 4.740 0.002 0.000 0.251 57 N C -1.305 174.165 175.510 -0.068 0.000 1.069 57 N CA -2.049 50.983 53.050 -0.031 0.000 0.947 57 N CB 2.240 40.721 38.487 -0.009 0.000 1.111 57 N HN -0.106 nan 8.380 nan 0.000 0.497 58 P HA -0.149 nan 4.420 nan 0.000 0.218 58 P C 0.650 177.850 177.300 -0.168 0.000 1.146 58 P CA 1.358 64.401 63.100 -0.096 0.000 0.813 58 P CB 0.519 32.174 31.700 -0.075 0.000 0.778 59 K N -0.641 119.589 120.400 -0.284 0.000 2.228 59 K HA -0.007 4.314 4.320 0.002 0.000 0.202 59 K C 1.942 178.149 176.600 -0.655 0.000 1.051 59 K CA 0.665 56.589 56.287 -0.605 0.000 0.960 59 K CB -0.252 31.692 32.500 -0.927 0.000 0.743 59 K HN -0.022 nan 8.250 nan 0.000 0.458 60 V N 1.107 120.835 119.914 -0.310 0.000 2.488 60 V HA -0.147 3.975 4.120 0.002 0.000 0.246 60 V C 1.833 177.923 176.094 -0.006 0.000 1.046 60 V CA 1.433 63.699 62.300 -0.057 0.000 1.053 60 V CB -0.257 31.570 31.823 0.007 0.000 0.679 60 V HN 0.202 nan 8.190 nan 0.000 0.458 61 K N 0.461 120.837 120.400 -0.040 0.000 2.148 61 K HA -0.021 4.301 4.320 0.002 0.000 0.204 61 K C 2.258 178.853 176.600 -0.008 0.000 1.050 61 K CA 1.333 57.610 56.287 -0.017 0.000 0.942 61 K CB -0.247 32.237 32.500 -0.027 0.000 0.724 61 K HN 0.475 nan 8.250 nan 0.000 0.446 62 A N 0.564 123.365 122.820 -0.032 0.000 1.874 62 A HA -0.164 4.157 4.320 0.002 0.000 0.214 62 A C 1.901 179.508 177.584 0.037 0.000 1.189 62 A CA 1.394 53.423 52.037 -0.012 0.000 0.615 62 A CB -0.688 18.286 19.000 -0.044 0.000 0.830 62 A HN 0.342 nan 8.150 nan 0.000 0.443 63 H N 0.008 119.077 119.070 -0.001 0.000 2.352 63 H HA -0.074 4.483 4.556 0.002 0.000 0.299 63 H C 2.113 177.507 175.328 0.111 0.000 1.097 63 H CA 1.991 58.112 56.048 0.121 0.000 1.311 63 H CB -0.567 29.381 29.762 0.311 0.000 1.377 63 H HN 0.346 nan 8.280 nan 0.000 0.504 64 G N 0.323 109.179 108.800 0.094 0.000 2.513 64 G HA2 -0.413 3.548 3.960 0.002 0.000 0.219 64 G HA3 -0.413 3.548 3.960 0.002 0.000 0.219 64 G C 1.752 176.655 174.900 0.005 0.000 1.160 64 G CA 1.116 46.245 45.100 0.048 0.000 0.767 64 G HN 0.485 nan 8.290 nan 0.000 0.571 65 K N 0.403 120.804 120.400 0.003 0.000 2.097 65 K HA -0.013 4.308 4.320 0.002 0.000 0.205 65 K C 2.447 179.053 176.600 0.010 0.000 1.050 65 K CA 1.270 57.563 56.287 0.011 0.000 0.938 65 K CB -0.115 32.389 32.500 0.006 0.000 0.718 65 K HN 0.251 nan 8.250 nan 0.000 0.442 66 K N -0.147 120.228 120.400 -0.042 0.000 2.155 66 K HA -0.052 4.269 4.320 0.002 0.000 0.203 66 K C 1.838 178.416 176.600 -0.038 0.000 1.052 66 K CA 1.098 57.360 56.287 -0.043 0.000 0.948 66 K CB 0.198 32.652 32.500 -0.077 0.000 0.728 66 K HN -0.016 nan 8.250 nan 0.000 0.448 67 V N 1.069 120.925 119.914 -0.095 0.000 2.307 67 V HA -0.199 3.922 4.120 0.002 0.000 0.245 67 V C 2.027 178.222 176.094 0.168 0.000 1.045 67 V CA 1.291 63.605 62.300 0.023 0.000 1.024 67 V CB -0.355 31.488 31.823 0.033 0.000 0.651 67 V HN 0.172 nan 8.190 nan 0.000 0.449 68 L N 1.329 122.650 121.223 0.164 0.000 2.201 68 L HA 0.014 4.356 4.340 0.002 0.000 0.212 68 L C 2.446 179.512 176.870 0.326 0.000 1.105 68 L CA 1.945 56.951 54.840 0.277 0.000 0.775 68 L CB -1.344 40.847 42.059 0.220 0.000 0.913 68 L HN 0.347 nan 8.230 nan 0.000 0.440 69 G N -1.127 107.796 108.800 0.204 0.000 2.446 69 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 69 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 69 G C 1.663 176.670 174.900 0.179 0.000 1.168 69 G CA 0.773 45.979 45.100 0.177 0.000 0.771 69 G HN 0.498 nan 8.290 nan 0.000 0.551 70 A N -0.164 122.752 122.820 0.159 0.000 2.015 70 A HA 0.172 4.493 4.320 0.002 0.000 0.219 70 A C 2.144 179.853 177.584 0.209 0.000 1.163 70 A CA 1.138 53.244 52.037 0.116 0.000 0.646 70 A CB -0.477 18.608 19.000 0.142 0.000 0.806 70 A HN 0.316 nan 8.150 nan 0.000 0.448 71 F N 0.863 120.908 119.950 0.157 0.000 2.171 71 F HA -0.173 4.355 4.527 0.002 0.000 0.300 71 F C 2.730 178.491 175.800 -0.066 0.000 1.090 71 F CA 1.764 59.820 58.000 0.093 0.000 1.293 71 F CB -0.129 38.877 39.000 0.009 0.000 1.013 71 F HN 0.205 nan 8.300 nan 0.000 0.486 72 S N -0.082 115.756 115.700 0.230 0.000 2.365 72 S HA -0.241 4.231 4.470 0.002 0.000 0.225 72 S C 1.638 176.271 174.600 0.055 0.000 1.039 72 S CA 1.651 59.925 58.200 0.124 0.000 1.033 72 S CB -0.463 62.925 63.200 0.313 0.000 0.887 72 S HN 0.401 nan 8.310 nan 0.000 0.447 73 D N 0.711 121.125 120.400 0.023 0.000 2.221 73 D HA -0.052 4.589 4.640 0.002 0.000 0.204 73 D C 1.978 178.243 176.300 -0.058 0.000 0.982 73 D CA 1.061 55.053 54.000 -0.012 0.000 0.857 73 D CB -0.621 40.064 40.800 -0.192 0.000 0.934 73 D HN 0.499 nan 8.370 nan 0.000 0.475 74 G N 0.533 109.263 108.800 -0.117 0.000 2.403 74 G HA2 -0.126 3.835 3.960 0.002 0.000 0.216 74 G HA3 -0.126 3.835 3.960 0.002 0.000 0.216 74 G C 1.711 176.592 174.900 -0.033 0.000 1.154 74 G CA 0.053 45.117 45.100 -0.061 0.000 0.784 74 G HN 0.274 nan 8.290 nan 0.000 0.538 75 L N 0.571 121.744 121.223 -0.083 0.000 2.376 75 L HA 0.146 4.487 4.340 0.002 0.000 0.219 75 L C 3.081 179.938 176.870 -0.023 0.000 1.133 75 L CA 0.666 55.443 54.840 -0.106 0.000 0.816 75 L CB -0.230 41.681 42.059 -0.246 0.000 0.933 75 L HN 0.258 nan 8.230 nan 0.000 0.449 76 A N -0.430 122.423 122.820 0.055 0.000 2.067 76 A HA -0.071 4.250 4.320 0.002 0.000 0.217 76 A C 0.652 178.219 177.584 -0.028 0.000 1.156 76 A CA 0.735 52.778 52.037 0.009 0.000 0.683 76 A CB -0.419 18.561 19.000 -0.033 0.000 0.808 76 A HN 0.561 nan 8.150 nan 0.000 0.455 77 H N -1.138 117.888 119.070 -0.074 0.000 2.624 77 H HA 0.444 5.001 4.556 0.002 0.000 0.233 77 H C 0.579 175.870 175.328 -0.061 0.000 1.376 77 H CA -1.066 54.943 56.048 -0.064 0.000 1.137 77 H CB -1.219 28.502 29.762 -0.068 0.000 1.867 77 H HN 0.198 nan 8.280 nan 0.000 0.547 78 L N -0.316 120.935 121.223 0.047 0.000 2.189 78 L HA -0.154 4.187 4.340 0.002 0.000 0.214 78 L C 1.283 178.151 176.870 -0.002 0.000 1.097 78 L CA 1.358 56.196 54.840 -0.004 0.000 0.764 78 L CB 0.008 42.044 42.059 -0.037 0.000 0.900 78 L HN 0.368 nan 8.230 nan 0.000 0.436 79 D N -0.214 120.193 120.400 0.012 0.000 2.336 79 D HA -0.039 4.603 4.640 0.002 0.000 0.229 79 D C 0.307 176.612 176.300 0.008 0.000 1.061 79 D CA 0.547 54.549 54.000 0.004 0.000 0.875 79 D CB 0.068 40.869 40.800 0.002 0.000 0.904 79 D HN 0.224 nan 8.370 nan 0.000 0.525 80 N N 0.137 118.846 118.700 0.016 0.000 2.636 80 N HA 0.135 4.876 4.740 0.002 0.000 0.287 80 N C 1.102 176.597 175.510 -0.025 0.000 1.817 80 N CA -0.082 52.969 53.050 0.001 0.000 0.842 80 N CB 0.354 38.854 38.487 0.021 0.000 1.353 80 N HN -0.074 nan 8.380 nan 0.000 0.500 81 L N -0.102 121.114 121.223 -0.012 0.000 2.012 81 L HA -0.168 4.173 4.340 0.002 0.000 0.210 81 L C 1.907 178.823 176.870 0.077 0.000 1.073 81 L CA 1.187 56.052 54.840 0.042 0.000 0.748 81 L CB -0.182 41.884 42.059 0.012 0.000 0.891 81 L HN 0.203 nan 8.230 nan 0.000 0.431 82 K N 0.482 120.887 120.400 0.009 0.000 1.988 82 K HA -0.188 4.133 4.320 0.002 0.000 0.221 82 K C 2.007 178.643 176.600 0.061 0.000 1.053 82 K CA 1.774 58.082 56.287 0.035 0.000 0.959 82 K CB -1.281 31.200 32.500 -0.031 0.000 0.728 82 K HN 0.353 nan 8.250 nan 0.000 0.447 83 G N -0.232 108.578 108.800 0.016 0.000 2.513 83 G HA2 -0.326 3.636 3.960 0.002 0.000 0.219 83 G HA3 -0.326 3.636 3.960 0.002 0.000 0.219 83 G C 1.569 176.422 174.900 -0.078 0.000 1.160 83 G CA 1.873 46.967 45.100 -0.009 0.000 0.767 83 G HN 0.347 nan 8.290 nan 0.000 0.571 84 T N 0.979 115.433 114.554 -0.167 0.000 2.555 84 T HA -0.127 4.224 4.350 0.002 0.000 0.264 84 T C 1.847 176.331 174.700 -0.361 0.000 1.083 84 T CA 1.392 63.258 62.100 -0.389 0.000 1.179 84 T CB -0.392 68.107 68.868 -0.615 0.000 0.863 84 T HN 0.209 nan 8.240 nan 0.000 0.412 85 F N 1.323 121.185 119.950 -0.146 0.000 2.804 85 F HA 0.377 4.906 4.527 0.002 0.000 0.303 85 F C 2.085 177.858 175.800 -0.044 0.000 1.154 85 F CA -0.293 57.638 58.000 -0.115 0.000 1.401 85 F CB -0.815 38.092 39.000 -0.156 0.000 1.106 85 F HN 0.133 nan 8.300 nan 0.000 0.568 86 A N 0.334 123.222 122.820 0.112 0.000 1.884 86 A HA -0.276 4.045 4.320 0.002 0.000 0.219 86 A C 2.353 179.986 177.584 0.082 0.000 1.197 86 A CA 2.759 54.857 52.037 0.103 0.000 0.637 86 A CB -1.254 17.786 19.000 0.066 0.000 0.827 86 A HN 0.374 nan 8.150 nan 0.000 0.450 87 T N -0.151 114.433 114.554 0.049 0.000 2.701 87 T HA -0.082 4.269 4.350 0.002 0.000 0.263 87 T C 1.747 176.498 174.700 0.085 0.000 1.040 87 T CA 1.309 63.437 62.100 0.047 0.000 1.147 87 T CB -0.396 68.483 68.868 0.018 0.000 0.865 87 T HN 0.143 nan 8.240 nan 0.000 0.426 88 L N 1.502 122.790 121.223 0.109 0.000 2.079 88 L HA -0.072 4.269 4.340 0.002 0.000 0.210 88 L C 2.779 179.767 176.870 0.198 0.000 1.081 88 L CA 1.259 56.206 54.840 0.178 0.000 0.752 88 L CB -1.672 40.506 42.059 0.198 0.000 0.896 88 L HN 0.298 nan 8.230 nan 0.000 0.433 89 S N -0.162 115.630 115.700 0.152 0.000 2.378 89 S HA -0.252 4.219 4.470 0.002 0.000 0.221 89 S C 1.821 176.496 174.600 0.126 0.000 1.037 89 S CA 1.868 60.173 58.200 0.174 0.000 1.069 89 S CB -0.181 63.137 63.200 0.197 0.000 1.006 89 S HN 0.643 nan 8.310 nan 0.000 0.423 90 E N 0.832 121.070 120.200 0.063 0.000 2.160 90 E HA -0.192 4.159 4.350 0.002 0.000 0.195 90 E C 2.160 178.754 176.600 -0.010 0.000 0.991 90 E CA 1.196 57.591 56.400 -0.009 0.000 0.810 90 E CB -0.496 29.217 29.700 0.021 0.000 0.742 90 E HN 0.452 nan 8.360 nan 0.000 0.466 91 L N 1.274 122.530 121.223 0.054 0.000 2.043 91 L HA -0.208 4.133 4.340 0.002 0.000 0.212 91 L C 2.007 178.863 176.870 -0.023 0.000 1.075 91 L CA 2.087 56.943 54.840 0.026 0.000 0.752 91 L CB -0.591 41.514 42.059 0.076 0.000 0.891 91 L HN 0.064 nan 8.230 nan 0.000 0.432 92 H N -2.673 116.397 119.070 0.000 0.000 2.502 92 H HA -0.060 4.497 4.556 0.002 0.000 0.283 92 H C 2.248 177.570 175.328 -0.009 0.000 1.015 92 H CA 1.468 57.561 56.048 0.076 0.000 1.298 92 H CB -0.023 29.885 29.762 0.244 0.000 1.411 92 H HN 0.559 nan 8.280 nan 0.000 0.556 93 C N -0.416 118.750 119.300 -0.222 0.000 2.525 93 C HA 0.041 4.502 4.460 0.002 0.000 0.291 93 C C 1.954 176.789 174.990 -0.258 0.000 1.351 93 C CA 0.337 58.969 59.018 -0.642 0.000 1.771 93 C CB -0.093 26.686 27.740 -1.600 0.000 2.177 93 C HN 0.453 nan 8.230 nan 0.000 0.510 94 D N 0.703 121.005 120.400 -0.164 0.000 2.201 94 D HA 0.032 4.674 4.640 0.002 0.000 0.209 94 D C 2.075 178.316 176.300 -0.099 0.000 0.961 94 D CA 1.094 55.064 54.000 -0.051 0.000 0.861 94 D CB -0.075 40.735 40.800 0.017 0.000 0.997 94 D HN 0.310 nan 8.370 nan 0.000 0.486 95 K N -0.235 120.050 120.400 -0.193 0.000 2.244 95 K HA 0.274 4.596 4.320 0.002 0.000 0.200 95 K C 2.040 178.312 176.600 -0.546 0.000 1.052 95 K CA 0.247 56.375 56.287 -0.265 0.000 0.980 95 K CB 0.021 32.436 32.500 -0.141 0.000 0.838 95 K HN 0.059 nan 8.250 nan 0.000 0.481 96 L N -0.474 120.477 121.223 -0.453 0.000 2.253 96 L HA 0.052 4.393 4.340 0.002 0.000 0.205 96 L C -0.132 176.589 176.870 -0.249 0.000 1.078 96 L CA 0.324 54.954 54.840 -0.351 0.000 0.805 96 L CB -0.257 41.656 42.059 -0.243 0.000 0.963 96 L HN 0.381 nan 8.230 nan 0.000 0.459 97 H N -2.020 117.117 119.070 0.112 0.000 2.969 97 H HA -0.098 4.459 4.556 0.002 0.000 0.269 97 H C -0.139 175.356 175.328 0.278 0.000 1.230 97 H CA 0.145 56.295 56.048 0.171 0.000 1.123 97 H CB -2.403 27.442 29.762 0.138 0.000 1.289 97 H HN 0.068 nan 8.280 nan 0.000 0.364 98 V N 2.015 122.085 119.914 0.259 0.000 2.470 98 V HA 0.015 4.136 4.120 0.002 0.000 0.276 98 V C 1.156 177.264 176.094 0.024 0.000 1.040 98 V CA -0.240 62.048 62.300 -0.020 0.000 1.008 98 V CB 1.408 33.112 31.823 -0.197 0.000 0.990 98 V HN 0.264 nan 8.190 nan 0.000 0.477 99 D N 7.927 128.296 120.400 -0.052 0.000 2.412 99 D HA 0.077 4.718 4.640 0.002 0.000 0.257 99 D C -1.621 174.368 176.300 -0.517 0.000 1.217 99 D CA -1.780 52.107 54.000 -0.189 0.000 0.897 99 D CB 1.687 42.429 40.800 -0.097 0.000 1.132 99 D HN 0.256 nan 8.370 nan 0.000 0.493 100 P HA -0.085 nan 4.420 nan 0.000 0.231 100 P C 0.807 177.599 177.300 -0.846 0.000 1.158 100 P CA 0.566 62.903 63.100 -1.272 0.000 0.763 100 P CB 0.343 31.463 31.700 -0.966 0.000 0.805 101 E N 0.024 119.923 120.200 -0.503 0.000 2.150 101 E HA -0.150 4.202 4.350 0.002 0.000 0.193 101 E C 1.427 177.855 176.600 -0.287 0.000 0.985 101 E CA 1.136 57.347 56.400 -0.315 0.000 0.814 101 E CB -0.837 28.735 29.700 -0.213 0.000 0.752 101 E HN 0.291 nan 8.360 nan 0.000 0.466 102 N N -0.716 117.782 118.700 -0.337 0.000 2.364 102 N HA -0.127 4.614 4.740 0.002 0.000 0.183 102 N C 0.940 176.445 175.510 -0.008 0.000 1.022 102 N CA 0.766 53.722 53.050 -0.157 0.000 0.883 102 N CB -0.112 38.317 38.487 -0.097 0.000 0.965 102 N HN 0.129 nan 8.380 nan 0.000 0.438 103 F N 1.147 121.044 119.950 -0.088 0.000 2.095 103 F HA -0.073 4.456 4.527 0.002 0.000 0.298 103 F C 2.304 178.072 175.800 -0.053 0.000 1.104 103 F CA 0.817 58.769 58.000 -0.080 0.000 1.232 103 F CB -0.981 37.941 39.000 -0.130 0.000 0.987 103 F HN -0.066 nan 8.300 nan 0.000 0.475 104 R N 0.331 120.873 120.500 0.071 0.000 2.096 104 R HA -0.175 4.166 4.340 0.002 0.000 0.240 104 R C 2.334 178.652 176.300 0.029 0.000 1.139 104 R CA 1.390 57.513 56.100 0.038 0.000 0.952 104 R CB -0.841 29.451 30.300 -0.013 0.000 0.854 104 R HN 0.277 nan 8.270 nan 0.000 0.436 105 L N 0.080 121.277 121.223 -0.043 0.000 2.043 105 L HA -0.265 4.077 4.340 0.002 0.000 0.212 105 L C 2.297 179.195 176.870 0.046 0.000 1.075 105 L CA 1.026 55.793 54.840 -0.122 0.000 0.752 105 L CB -0.493 41.355 42.059 -0.352 0.000 0.891 105 L HN 0.250 nan 8.230 nan 0.000 0.432 106 L N 0.029 121.317 121.223 0.109 0.000 2.005 106 L HA -0.064 4.278 4.340 0.002 0.000 0.207 106 L C 2.425 179.390 176.870 0.159 0.000 1.072 106 L CA 2.250 57.188 54.840 0.163 0.000 0.744 106 L CB -1.335 40.842 42.059 0.197 0.000 0.895 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 G N -0.655 108.247 108.800 0.169 0.000 2.469 107 G HA2 -0.348 3.613 3.960 0.002 0.000 0.219 107 G HA3 -0.348 3.613 3.960 0.002 0.000 0.219 107 G C 1.452 176.444 174.900 0.153 0.000 1.150 107 G CA 1.049 46.263 45.100 0.191 0.000 0.763 107 G HN 0.470 nan 8.290 nan 0.000 0.561 108 N N 0.148 118.927 118.700 0.132 0.000 2.135 108 N HA -0.061 4.680 4.740 0.002 0.000 0.186 108 N C 2.372 177.960 175.510 0.130 0.000 1.027 108 N CA 0.939 54.067 53.050 0.130 0.000 0.849 108 N CB -0.711 37.846 38.487 0.117 0.000 1.002 108 N HN 0.177 nan 8.380 nan 0.000 0.425 109 V N 2.190 122.197 119.914 0.156 0.000 2.219 109 V HA -0.259 3.863 4.120 0.002 0.000 0.248 109 V C 2.487 178.625 176.094 0.074 0.000 1.053 109 V CA 1.735 64.119 62.300 0.139 0.000 1.009 109 V CB -0.819 31.110 31.823 0.177 0.000 0.636 109 V HN 0.277 nan 8.190 nan 0.000 0.445 110 L N -0.075 121.190 121.223 0.070 0.000 1.997 110 L HA -0.255 4.086 4.340 0.002 0.000 0.227 110 L C 2.352 179.210 176.870 -0.020 0.000 1.087 110 L CA 2.531 57.378 54.840 0.012 0.000 0.797 110 L CB -0.770 41.278 42.059 -0.018 0.000 0.902 110 L HN 0.127 nan 8.230 nan 0.000 0.441 111 V N -0.642 119.291 119.914 0.032 0.000 2.317 111 V HA -0.423 3.698 4.120 0.002 0.000 0.251 111 V C 2.743 178.808 176.094 -0.049 0.000 1.065 111 V CA 2.098 64.421 62.300 0.039 0.000 1.049 111 V CB -0.651 31.285 31.823 0.189 0.000 0.651 111 V HN 0.836 nan 8.190 nan 0.000 0.450 112 C N -0.922 118.383 119.300 0.008 0.000 2.393 112 C HA -0.175 4.286 4.460 0.002 0.000 0.276 112 C C 2.693 177.640 174.990 -0.072 0.000 1.215 112 C CA 1.587 60.595 59.018 -0.017 0.000 1.743 112 C CB -0.843 26.909 27.740 0.021 0.000 2.044 112 C HN 0.473 nan 8.230 nan 0.000 0.464 113 V N 0.567 120.452 119.914 -0.050 0.000 2.358 113 V HA -0.201 3.920 4.120 0.002 0.000 0.246 113 V C 2.264 178.340 176.094 -0.030 0.000 1.047 113 V CA 1.841 64.135 62.300 -0.010 0.000 1.035 113 V CB -0.592 31.237 31.823 0.011 0.000 0.658 113 V HN 0.561 nan 8.190 nan 0.000 0.452 114 L N 0.077 121.202 121.223 -0.162 0.000 2.127 114 L HA -0.196 4.145 4.340 0.002 0.000 0.211 114 L C 2.603 179.275 176.870 -0.329 0.000 1.089 114 L CA 1.569 56.313 54.840 -0.161 0.000 0.757 114 L CB -0.695 41.150 42.059 -0.357 0.000 0.899 114 L HN 0.393 nan 8.230 nan 0.000 0.434 115 A N -0.947 121.454 122.820 -0.697 0.000 1.970 115 A HA -0.227 4.094 4.320 0.002 0.000 0.216 115 A C 2.075 179.569 177.584 -0.150 0.000 1.170 115 A CA 1.246 52.858 52.037 -0.708 0.000 0.645 115 A CB -0.647 17.957 19.000 -0.660 0.000 0.816 115 A HN 0.482 nan 8.150 nan 0.000 0.447 116 H N -1.092 117.880 119.070 -0.164 0.000 2.421 116 H HA -0.141 4.416 4.556 0.002 0.000 0.298 116 H C 1.967 177.213 175.328 -0.136 0.000 1.087 116 H CA 2.157 58.138 56.048 -0.111 0.000 1.330 116 H CB -0.253 29.450 29.762 -0.099 0.000 1.388 116 H HN 0.599 nan 8.280 nan 0.000 0.526 117 H N -1.163 117.774 119.070 -0.222 0.000 2.317 117 H HA -0.063 4.494 4.556 0.002 0.000 0.304 117 H C 1.324 176.394 175.328 -0.430 0.000 1.067 117 H CA 1.625 57.428 56.048 -0.407 0.000 1.352 117 H CB -0.136 29.316 29.762 -0.516 0.000 1.398 117 H HN 0.409 nan 8.280 nan 0.000 0.510 118 F N 0.447 120.391 119.950 -0.010 0.000 2.789 118 F HA 0.125 4.653 4.527 0.002 0.000 0.300 118 F C 1.958 177.775 175.800 0.030 0.000 1.132 118 F CA 0.399 58.414 58.000 0.025 0.000 1.404 118 F CB -0.084 38.968 39.000 0.086 0.000 1.114 118 F HN 0.273 nan 8.300 nan 0.000 0.584 119 G N 1.943 110.814 108.800 0.118 0.000 2.652 119 G HA2 -0.502 3.460 3.960 0.002 0.000 0.318 119 G HA3 -0.502 3.460 3.960 0.002 0.000 0.318 119 G C 1.325 176.319 174.900 0.157 0.000 1.295 119 G CA 0.893 46.041 45.100 0.079 0.000 0.999 119 G HN 0.489 nan 8.290 nan 0.000 0.548 120 K N 1.024 121.490 120.400 0.109 0.000 2.362 120 K HA -0.057 4.265 4.320 0.002 0.000 0.202 120 K C 2.014 178.699 176.600 0.141 0.000 1.045 120 K CA 2.295 58.649 56.287 0.113 0.000 0.936 120 K CB -0.090 32.452 32.500 0.070 0.000 0.747 120 K HN 0.607 nan 8.250 nan 0.000 0.467 121 E N -0.094 120.218 120.200 0.187 0.000 2.481 121 E HA -0.070 4.281 4.350 0.002 0.000 0.195 121 E C -0.313 176.401 176.600 0.189 0.000 1.047 121 E CA -0.063 56.444 56.400 0.179 0.000 0.867 121 E CB 0.078 29.908 29.700 0.218 0.000 0.858 121 E HN 0.405 nan 8.360 nan 0.000 0.513 122 F N 2.340 122.335 119.950 0.075 0.000 2.759 122 F HA 0.137 4.665 4.527 0.002 0.000 0.322 122 F C 0.229 176.057 175.800 0.048 0.000 1.199 122 F CA -0.446 57.580 58.000 0.044 0.000 1.272 122 F CB -0.460 38.584 39.000 0.073 0.000 1.467 122 F HN -0.192 nan 8.300 nan 0.000 0.561 123 T N 0.698 115.216 114.554 -0.061 0.000 2.856 123 T HA 0.030 4.381 4.350 0.002 0.000 0.329 123 T C -1.437 173.155 174.700 -0.179 0.000 1.094 123 T CA -1.023 61.032 62.100 -0.075 0.000 1.112 123 T CB 0.861 69.696 68.868 -0.054 0.000 1.009 123 T HN 0.178 nan 8.240 nan 0.000 0.550 124 P HA -0.096 nan 4.420 nan 0.000 0.216 124 P C -1.354 175.878 177.300 -0.113 0.000 1.167 124 P CA 1.610 64.659 63.100 -0.085 0.000 0.914 124 P CB -1.140 30.541 31.700 -0.031 0.000 0.793 125 P HA -0.139 nan 4.420 nan 0.000 0.216 125 P C 1.680 178.913 177.300 -0.111 0.000 1.153 125 P CA 1.198 64.250 63.100 -0.080 0.000 0.858 125 P CB -0.557 31.106 31.700 -0.061 0.000 0.789 126 V N -0.118 119.695 119.914 -0.169 0.000 2.295 126 V HA -0.274 3.847 4.120 0.002 0.000 0.246 126 V C 2.760 178.724 176.094 -0.218 0.000 1.049 126 V CA 1.982 64.172 62.300 -0.182 0.000 1.024 126 V CB -1.231 30.449 31.823 -0.238 0.000 0.648 126 V HN 0.199 nan 8.190 nan 0.000 0.447 127 Q N -0.227 119.301 119.800 -0.453 0.000 2.135 127 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 127 Q C 2.203 178.187 176.000 -0.027 0.000 0.981 127 Q CA 1.986 57.605 55.803 -0.306 0.000 0.856 127 Q CB -0.253 28.353 28.738 -0.219 0.000 0.902 127 Q HN 0.655 nan 8.270 nan 0.000 0.425 128 A N 0.515 123.307 122.820 -0.047 0.000 1.972 128 A HA -0.097 4.224 4.320 0.002 0.000 0.219 128 A C 2.213 179.799 177.584 0.005 0.000 1.169 128 A CA 1.554 53.590 52.037 -0.003 0.000 0.635 128 A CB -0.765 18.226 19.000 -0.016 0.000 0.810 128 A HN 0.559 nan 8.150 nan 0.000 0.446 129 A N -1.296 121.508 122.820 -0.026 0.000 1.855 129 A HA -0.053 4.268 4.320 0.002 0.000 0.215 129 A C 2.039 179.572 177.584 -0.085 0.000 1.191 129 A CA 1.436 53.424 52.037 -0.081 0.000 0.613 129 A CB -0.894 18.019 19.000 -0.145 0.000 0.829 129 A HN 0.538 nan 8.150 nan 0.000 0.442 130 Y N 0.661 120.979 120.300 0.029 0.000 2.315 130 Y HA -0.254 4.297 4.550 0.002 0.000 0.288 130 Y C 2.842 178.808 175.900 0.110 0.000 1.154 130 Y CA 1.755 59.918 58.100 0.104 0.000 1.229 130 Y CB -0.086 38.486 38.460 0.187 0.000 0.980 130 Y HN 0.355 nan 8.280 nan 0.000 0.540 131 Q N 0.359 120.283 119.800 0.206 0.000 2.084 131 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 131 Q C 2.094 178.150 176.000 0.093 0.000 0.978 131 Q CA 1.387 57.281 55.803 0.151 0.000 0.844 131 Q CB -0.354 28.452 28.738 0.114 0.000 0.898 131 Q HN 0.490 nan 8.270 nan 0.000 0.426 132 K N 0.040 120.468 120.400 0.047 0.000 2.103 132 K HA -0.107 4.214 4.320 0.002 0.000 0.207 132 K C 2.191 178.790 176.600 -0.001 0.000 1.048 132 K CA 1.217 57.511 56.287 0.012 0.000 0.930 132 K CB -0.025 32.467 32.500 -0.014 0.000 0.716 132 K HN -0.018 nan 8.250 nan 0.000 0.444 133 V N 0.298 120.213 119.914 0.001 0.000 2.323 133 V HA -0.181 3.940 4.120 0.002 0.000 0.244 133 V C 2.119 178.230 176.094 0.027 0.000 1.041 133 V CA 1.283 63.573 62.300 -0.016 0.000 1.025 133 V CB -0.163 31.630 31.823 -0.051 0.000 0.656 133 V HN 0.093 nan 8.190 nan 0.000 0.451 134 V N 0.262 120.287 119.914 0.185 0.000 2.469 134 V HA -0.264 3.857 4.120 0.002 0.000 0.251 134 V C 2.625 178.754 176.094 0.058 0.000 1.064 134 V CA 2.073 64.508 62.300 0.226 0.000 1.066 134 V CB -0.658 31.356 31.823 0.318 0.000 0.667 134 V HN 0.561 nan 8.190 nan 0.000 0.461 135 A N -0.150 122.693 122.820 0.038 0.000 1.929 135 A HA -0.013 4.308 4.320 0.002 0.000 0.216 135 A C 2.388 179.938 177.584 -0.056 0.000 1.176 135 A CA 1.613 53.650 52.037 -0.001 0.000 0.628 135 A CB -1.049 17.956 19.000 0.009 0.000 0.816 135 A HN 0.529 nan 8.150 nan 0.000 0.444 136 G N -0.461 108.291 108.800 -0.079 0.000 2.422 136 G HA2 -0.104 3.857 3.960 0.002 0.000 0.218 136 G HA3 -0.104 3.857 3.960 0.002 0.000 0.218 136 G C 1.489 176.271 174.900 -0.196 0.000 1.146 136 G CA 1.268 46.299 45.100 -0.114 0.000 0.769 136 G HN 0.300 nan 8.290 nan 0.000 0.547 137 V N 1.521 121.265 119.914 -0.283 0.000 2.270 137 V HA -0.105 4.016 4.120 0.002 0.000 0.245 137 V C 3.340 179.170 176.094 -0.440 0.000 1.043 137 V CA 1.990 63.972 62.300 -0.529 0.000 1.014 137 V CB -0.973 30.385 31.823 -0.775 0.000 0.645 137 V HN 0.469 nan 8.190 nan 0.000 0.447 138 A N 0.236 122.922 122.820 -0.222 0.000 1.892 138 A HA -0.358 3.963 4.320 0.002 0.000 0.218 138 A C 2.029 179.596 177.584 -0.028 0.000 1.188 138 A CA 2.724 54.728 52.037 -0.054 0.000 0.631 138 A CB -1.061 17.976 19.000 0.061 0.000 0.822 138 A HN 0.680 nan 8.150 nan 0.000 0.447 139 N N -0.286 118.374 118.700 -0.067 0.000 2.025 139 N HA -0.119 4.622 4.740 0.002 0.000 0.194 139 N C 1.998 177.483 175.510 -0.041 0.000 1.044 139 N CA 1.719 54.742 53.050 -0.045 0.000 0.851 139 N CB -0.314 38.133 38.487 -0.066 0.000 1.036 139 N HN 0.496 nan 8.380 nan 0.000 0.422 140 A N 1.111 123.857 122.820 -0.124 0.000 1.883 140 A HA -0.158 4.163 4.320 0.002 0.000 0.217 140 A C 2.148 179.708 177.584 -0.040 0.000 1.186 140 A CA 1.146 53.133 52.037 -0.084 0.000 0.624 140 A CB -0.977 17.953 19.000 -0.116 0.000 0.822 140 A HN 0.283 nan 8.150 nan 0.000 0.444 141 L N -1.096 119.983 121.223 -0.241 0.000 2.081 141 L HA -0.272 4.069 4.340 0.002 0.000 0.212 141 L C 2.908 179.908 176.870 0.216 0.000 1.080 141 L CA 1.472 56.194 54.840 -0.196 0.000 0.754 141 L CB -0.526 41.099 42.059 -0.724 0.000 0.893 141 L HN 0.522 nan 8.230 nan 0.000 0.433 142 A N -2.114 120.848 122.820 0.237 0.000 2.123 142 A HA -0.178 4.144 4.320 0.002 0.000 0.214 142 A C 2.062 179.826 177.584 0.300 0.000 1.152 142 A CA 0.529 52.690 52.037 0.207 0.000 0.728 142 A CB -0.719 18.276 19.000 -0.007 0.000 0.814 142 A HN 0.478 nan 8.150 nan 0.000 0.464 143 H N 0.594 119.754 119.070 0.149 0.000 2.289 143 H HA -0.134 4.423 4.556 0.002 0.000 0.294 143 H C 0.650 176.090 175.328 0.186 0.000 1.095 143 H CA 1.574 57.700 56.048 0.129 0.000 1.256 143 H CB 0.212 30.024 29.762 0.083 0.000 1.359 143 H HN 0.227 nan 8.280 nan 0.000 0.487 144 K N 0.738 121.254 120.400 0.192 0.000 2.504 144 K HA 0.004 4.325 4.320 0.002 0.000 0.199 144 K C -0.565 176.142 176.600 0.179 0.000 1.028 144 K CA -0.090 56.237 56.287 0.068 0.000 1.164 144 K CB -0.579 31.957 32.500 0.060 0.000 0.877 144 K HN 0.271 nan 8.250 nan 0.000 0.508 145 Y N 1.845 122.192 120.300 0.077 0.000 2.411 145 Y HA 0.024 4.575 4.550 0.002 0.000 0.333 145 Y C 1.188 177.133 175.900 0.075 0.000 1.186 145 Y CA 0.009 58.146 58.100 0.062 0.000 1.381 145 Y CB 0.413 38.890 38.460 0.027 0.000 1.273 145 Y HN 0.314 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.129 119.070 0.099 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.082 56.048 0.056 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496