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 2pex_1_B DATA FIRST_RESID 9 DATA SEQUENCE ARTDTLLQLD NQLSFALYSA NLAMHKLYRG LLKALDLTYP QYLVMLVLWE DATA SEQUENCE TDERSVSEIG ERLYLDSATL TPLLKRLQAA GLVTRTRXXX XXXXVIIALT DATA SEQUENCE ETGRALRSKA GAVPEQVFCA SACSLDELRQ LKQELEKLRS SLGA 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.580 177.584 -0.006 0.000 1.274 9 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 9 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 10 R N 1.324 121.821 120.500 -0.006 0.000 4.496 10 R HA 0.185 4.526 4.340 0.001 0.000 0.211 10 R C 0.900 177.195 176.300 -0.008 0.000 1.738 10 R CA 0.601 56.697 56.100 -0.007 0.000 1.528 10 R CB -0.809 29.487 30.300 -0.006 0.000 1.414 10 R HN 0.767 nan 8.270 nan 0.000 0.812 11 T N 1.006 115.555 114.554 -0.009 0.000 2.946 11 T HA -0.136 4.214 4.350 0.001 0.000 0.271 11 T C 1.392 176.084 174.700 -0.014 0.000 1.104 11 T CA 1.746 63.840 62.100 -0.011 0.000 1.114 11 T CB 0.021 68.882 68.868 -0.011 0.000 0.867 11 T HN 0.544 nan 8.240 nan 0.000 0.513 12 D N 0.679 121.070 120.400 -0.014 0.000 2.144 12 D HA -0.131 4.509 4.640 0.001 0.000 0.199 12 D C 2.180 178.469 176.300 -0.017 0.000 0.984 12 D CA 1.877 55.867 54.000 -0.017 0.000 0.834 12 D CB -1.057 39.733 40.800 -0.016 0.000 0.955 12 D HN 0.580 nan 8.370 nan 0.000 0.465 13 T N -0.493 114.053 114.554 -0.013 0.000 2.821 13 T HA -0.051 4.299 4.350 0.001 0.000 0.267 13 T C 2.463 177.157 174.700 -0.010 0.000 1.046 13 T CA 0.629 62.722 62.100 -0.011 0.000 1.139 13 T CB -0.790 68.074 68.868 -0.007 0.000 0.871 13 T HN 0.158 nan 8.240 nan 0.000 0.454 14 L N 0.090 121.307 121.223 -0.010 0.000 2.131 14 L HA 0.151 4.491 4.340 0.001 0.000 0.210 14 L C 2.361 179.223 176.870 -0.014 0.000 1.092 14 L CA 0.999 55.834 54.840 -0.009 0.000 0.759 14 L CB -0.413 41.641 42.059 -0.008 0.000 0.903 14 L HN 0.286 nan 8.230 nan 0.000 0.435 15 L N -0.927 120.284 121.223 -0.020 0.000 2.592 15 L HA 0.076 4.417 4.340 0.001 0.000 0.227 15 L C 0.650 177.494 176.870 -0.043 0.000 1.127 15 L CA -0.220 54.601 54.840 -0.031 0.000 0.884 15 L CB -0.071 41.968 42.059 -0.032 0.000 1.065 15 L HN 0.264 nan 8.230 nan 0.000 0.457 16 Q N 0.285 120.063 119.800 -0.036 0.000 2.364 16 Q HA -0.035 4.305 4.340 0.001 0.000 0.267 16 Q C 1.046 177.009 176.000 -0.063 0.000 0.999 16 Q CA -0.274 55.501 55.803 -0.047 0.000 0.886 16 Q CB 1.394 30.115 28.738 -0.030 0.000 1.243 16 Q HN 0.101 nan 8.270 nan 0.000 0.415 17 L N 2.864 124.020 121.223 -0.113 0.000 2.012 17 L HA -0.232 4.108 4.340 0.001 0.000 0.210 17 L C 1.141 177.965 176.870 -0.076 0.000 1.073 17 L CA 2.041 56.765 54.840 -0.194 0.000 0.748 17 L CB -0.216 41.629 42.059 -0.356 0.000 0.891 17 L HN 0.676 nan 8.230 nan 0.000 0.431 18 D N -0.450 119.935 120.400 -0.025 0.000 2.378 18 D HA -0.102 4.538 4.640 0.001 0.000 0.222 18 D C 1.023 177.359 176.300 0.059 0.000 0.980 18 D CA 0.591 54.622 54.000 0.052 0.000 0.907 18 D CB -0.244 40.578 40.800 0.035 0.000 0.899 18 D HN 0.454 nan 8.370 nan 0.000 0.527 19 N N 0.472 119.193 118.700 0.036 0.000 2.203 19 N HA 0.001 4.741 4.740 0.001 0.000 0.207 19 N C -0.231 175.306 175.510 0.046 0.000 1.130 19 N CA 0.037 53.108 53.050 0.035 0.000 0.861 19 N CB 0.658 39.154 38.487 0.015 0.000 1.005 19 N HN 0.116 nan 8.380 nan 0.000 0.507 20 Q N 1.080 120.925 119.800 0.074 0.000 2.331 20 Q HA 0.135 4.475 4.340 0.001 0.000 0.257 20 Q C 1.186 177.255 176.000 0.115 0.000 0.957 20 Q CA -0.369 55.486 55.803 0.087 0.000 0.923 20 Q CB 2.197 30.995 28.738 0.099 0.000 1.212 20 Q HN 0.111 nan 8.270 nan 0.000 0.443 21 L N 3.498 124.765 121.223 0.073 0.000 2.046 21 L HA -0.239 4.102 4.340 0.001 0.000 0.208 21 L C 1.964 178.876 176.870 0.070 0.000 1.077 21 L CA 2.507 57.383 54.840 0.060 0.000 0.747 21 L CB -0.633 41.448 42.059 0.036 0.000 0.896 21 L HN 0.713 nan 8.230 nan 0.000 0.432 22 S N -1.074 114.672 115.700 0.077 0.000 2.383 22 S HA -0.302 4.168 4.470 0.001 0.000 0.229 22 S C 2.107 176.790 174.600 0.139 0.000 1.030 22 S CA 1.567 59.817 58.200 0.083 0.000 1.002 22 S CB -1.493 61.742 63.200 0.059 0.000 0.829 22 S HN 0.560 nan 8.310 nan 0.000 0.467 23 F N 2.580 122.549 119.950 0.032 0.000 2.163 23 F HA 0.150 4.677 4.527 -0.000 0.000 0.297 23 F C 2.570 178.439 175.800 0.116 0.000 1.094 23 F CA 0.816 58.860 58.000 0.073 0.000 1.290 23 F CB -0.593 38.426 39.000 0.031 0.000 1.017 23 F HN 0.300 nan 8.300 nan 0.000 0.483 24 A N 0.457 123.253 122.820 -0.039 0.000 1.908 24 A HA -0.206 4.114 4.320 0.001 0.000 0.218 24 A C 2.035 179.533 177.584 -0.143 0.000 1.181 24 A CA 1.841 53.800 52.037 -0.131 0.000 0.627 24 A CB -1.174 17.821 19.000 -0.009 0.000 0.818 24 A HN 0.512 nan 8.150 nan 0.000 0.445 25 L N -1.640 119.550 121.223 -0.056 0.000 2.027 25 L HA -0.105 4.235 4.340 0.001 0.000 0.206 25 L C 2.314 179.156 176.870 -0.047 0.000 1.074 25 L CA 2.463 57.281 54.840 -0.036 0.000 0.745 25 L CB -1.072 40.992 42.059 0.007 0.000 0.898 25 L HN 0.517 nan 8.230 nan 0.000 0.433 26 Y N 0.328 120.532 120.300 -0.160 0.000 2.128 26 Y HA -0.294 4.256 4.550 -0.001 0.000 0.284 26 Y C 2.759 178.517 175.900 -0.238 0.000 1.154 26 Y CA 2.387 60.394 58.100 -0.156 0.000 1.149 26 Y CB -0.575 37.838 38.460 -0.078 0.000 0.976 26 Y HN 0.462 nan 8.280 nan 0.000 0.505 27 S N 0.057 115.524 115.700 -0.388 0.000 2.406 27 S HA -0.056 4.414 4.470 0.001 0.000 0.228 27 S C 2.169 176.580 174.600 -0.315 0.000 1.020 27 S CA 0.630 58.542 58.200 -0.480 0.000 0.965 27 S CB -0.903 61.855 63.200 -0.737 0.000 0.798 27 S HN 0.523 nan 8.310 nan 0.000 0.488 28 A N 2.725 125.399 122.820 -0.244 0.000 1.929 28 A HA -0.059 4.261 4.320 0.001 0.000 0.216 28 A C 2.210 179.705 177.584 -0.148 0.000 1.176 28 A CA 1.352 53.297 52.037 -0.154 0.000 0.628 28 A CB -1.028 17.908 19.000 -0.106 0.000 0.816 28 A HN 0.681 nan 8.150 nan 0.000 0.444 29 N N -0.270 118.321 118.700 -0.181 0.000 2.120 29 N HA -0.158 4.583 4.740 0.001 0.000 0.188 29 N C 1.760 177.143 175.510 -0.212 0.000 1.024 29 N CA 1.560 54.499 53.050 -0.185 0.000 0.852 29 N CB -0.159 38.216 38.487 -0.187 0.000 1.003 29 N HN 0.324 nan 8.380 nan 0.000 0.424 30 L N 1.541 122.582 121.223 -0.303 0.000 2.046 30 L HA -0.035 4.306 4.340 0.001 0.000 0.208 30 L C 2.435 179.240 176.870 -0.109 0.000 1.077 30 L CA 1.698 56.381 54.840 -0.262 0.000 0.747 30 L CB -0.857 40.964 42.059 -0.397 0.000 0.896 30 L HN 0.185 nan 8.230 nan 0.000 0.432 31 A N -1.167 121.583 122.820 -0.116 0.000 1.902 31 A HA -0.258 4.062 4.320 0.001 0.000 0.217 31 A C 2.303 179.869 177.584 -0.029 0.000 1.181 31 A CA 2.088 54.087 52.037 -0.063 0.000 0.623 31 A CB -0.644 18.315 19.000 -0.068 0.000 0.818 31 A HN 0.497 nan 8.150 nan 0.000 0.443 32 M N -0.861 118.720 119.600 -0.032 0.000 2.117 32 M HA -0.140 4.341 4.480 0.001 0.000 0.262 32 M C 1.992 178.322 176.300 0.049 0.000 1.065 32 M CA 2.165 57.480 55.300 0.025 0.000 1.114 32 M CB -0.718 31.872 32.600 -0.018 0.000 1.361 32 M HN 0.652 nan 8.290 nan 0.000 0.408 33 H N 0.102 119.079 119.070 -0.156 0.000 2.321 33 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 33 H C 1.744 177.048 175.328 -0.040 0.000 1.087 33 H CA 2.024 57.964 56.048 -0.180 0.000 1.319 33 H CB 0.041 29.668 29.762 -0.225 0.000 1.379 33 H HN 0.406 nan 8.280 nan 0.000 0.501 34 K N 0.502 120.873 120.400 -0.048 0.000 2.057 34 K HA -0.118 4.202 4.320 0.001 0.000 0.207 34 K C 2.498 179.048 176.600 -0.083 0.000 1.049 34 K CA 1.008 57.247 56.287 -0.079 0.000 0.931 34 K CB -0.056 32.433 32.500 -0.017 0.000 0.714 34 K HN 0.261 nan 8.250 nan 0.000 0.440 35 L N 0.093 121.293 121.223 -0.039 0.000 2.046 35 L HA -0.223 4.118 4.340 0.001 0.000 0.208 35 L C 2.051 178.868 176.870 -0.088 0.000 1.077 35 L CA 1.642 56.450 54.840 -0.054 0.000 0.747 35 L CB -0.228 41.812 42.059 -0.033 0.000 0.896 35 L HN 0.216 nan 8.230 nan 0.000 0.432 36 Y N 0.121 120.322 120.300 -0.165 0.000 2.293 36 Y HA -0.175 4.376 4.550 0.002 0.000 0.291 36 Y C 2.784 178.576 175.900 -0.181 0.000 1.137 36 Y CA 1.196 59.200 58.100 -0.159 0.000 1.202 36 Y CB -0.147 38.229 38.460 -0.139 0.000 0.990 36 Y HN 0.109 nan 8.280 nan 0.000 0.537 37 R N -0.807 119.626 120.500 -0.112 0.000 2.120 37 R HA -0.133 4.208 4.340 0.001 0.000 0.234 37 R C 2.419 178.673 176.300 -0.078 0.000 1.123 37 R CA 1.198 57.224 56.100 -0.124 0.000 0.975 37 R CB -0.728 29.467 30.300 -0.174 0.000 0.866 37 R HN 0.437 nan 8.270 nan 0.000 0.446 38 G N 0.467 109.214 108.800 -0.088 0.000 2.411 38 G HA2 -0.155 3.806 3.960 0.001 0.000 0.213 38 G HA3 -0.155 3.806 3.960 0.001 0.000 0.213 38 G C 1.266 176.107 174.900 -0.097 0.000 1.166 38 G CA -0.045 45.007 45.100 -0.079 0.000 0.802 38 G HN 0.044 nan 8.290 nan 0.000 0.533 39 L N 0.591 121.723 121.223 -0.152 0.000 2.083 39 L HA 0.127 4.467 4.340 0.001 0.000 0.209 39 L C 2.695 179.469 176.870 -0.159 0.000 1.083 39 L CA 1.108 55.828 54.840 -0.199 0.000 0.752 39 L CB -0.614 41.217 42.059 -0.379 0.000 0.899 39 L HN 0.164 nan 8.230 nan 0.000 0.433 40 L N -1.261 119.884 121.223 -0.130 0.000 2.478 40 L HA -0.122 4.218 4.340 0.001 0.000 0.223 40 L C 2.325 179.179 176.870 -0.027 0.000 1.140 40 L CA 0.302 55.093 54.840 -0.082 0.000 0.842 40 L CB -0.396 41.640 42.059 -0.038 0.000 0.953 40 L HN 0.249 nan 8.230 nan 0.000 0.452 41 K N 1.113 121.494 120.400 -0.032 0.000 2.103 41 K HA -0.188 4.132 4.320 0.001 0.000 0.207 41 K C 2.096 178.695 176.600 -0.003 0.000 1.048 41 K CA 1.413 57.692 56.287 -0.013 0.000 0.930 41 K CB -0.043 32.444 32.500 -0.021 0.000 0.716 41 K HN 0.294 nan 8.250 nan 0.000 0.444 42 A N 0.329 123.143 122.820 -0.011 0.000 2.067 42 A HA -0.037 4.283 4.320 0.001 0.000 0.219 42 A C 1.737 179.336 177.584 0.026 0.000 1.158 42 A CA 1.002 53.040 52.037 0.001 0.000 0.661 42 A CB -0.259 18.734 19.000 -0.011 0.000 0.801 42 A HN 0.315 nan 8.150 nan 0.000 0.452 43 L N -1.788 119.459 121.223 0.041 0.000 2.616 43 L HA 0.123 4.463 4.340 0.001 0.000 0.229 43 L C 0.411 177.332 176.870 0.085 0.000 1.110 43 L CA 0.356 55.250 54.840 0.090 0.000 0.884 43 L CB -0.129 42.020 42.059 0.150 0.000 1.115 43 L HN 0.348 nan 8.230 nan 0.000 0.481 44 D N 1.362 121.795 120.400 0.055 0.000 2.699 44 D HA -0.192 4.448 4.640 0.001 0.000 0.239 44 D C -0.683 175.655 176.300 0.062 0.000 1.136 44 D CA 0.776 54.806 54.000 0.049 0.000 0.668 44 D CB -0.921 39.905 40.800 0.044 0.000 1.060 44 D HN 0.171 nan 8.370 nan 0.000 0.429 45 L N -0.471 120.795 121.223 0.072 0.000 2.350 45 L HA 0.613 4.954 4.340 0.001 0.000 0.260 45 L C 0.920 177.843 176.870 0.089 0.000 1.015 45 L CA -0.705 54.188 54.840 0.089 0.000 0.821 45 L CB 2.090 44.234 42.059 0.142 0.000 1.370 45 L HN 0.130 nan 8.230 nan 0.000 0.416 46 T N -3.114 111.498 114.554 0.096 0.000 2.902 46 T HA 0.188 4.539 4.350 0.001 0.000 0.280 46 T C 0.816 175.620 174.700 0.173 0.000 0.992 46 T CA -0.287 61.887 62.100 0.123 0.000 1.015 46 T CB 1.056 69.990 68.868 0.111 0.000 1.044 46 T HN 0.505 nan 8.240 nan 0.000 0.520 47 Y N 2.604 122.961 120.300 0.095 0.000 2.128 47 Y HA 0.041 4.590 4.550 -0.001 0.000 0.284 47 Y C -1.010 174.967 175.900 0.128 0.000 1.154 47 Y CA 1.442 59.606 58.100 0.107 0.000 1.149 47 Y CB -1.550 36.941 38.460 0.051 0.000 0.976 47 Y HN 0.529 nan 8.280 nan 0.000 0.505 48 P HA -0.159 nan 4.420 nan 0.000 0.217 48 P C 1.211 178.457 177.300 -0.090 0.000 1.150 48 P CA 2.175 65.246 63.100 -0.048 0.000 0.832 48 P CB -0.081 31.648 31.700 0.048 0.000 0.787 49 Q N -1.917 117.868 119.800 -0.025 0.000 2.119 49 Q HA -0.202 4.138 4.340 0.001 0.000 0.201 49 Q C 2.086 178.035 176.000 -0.085 0.000 0.972 49 Q CA 1.268 57.043 55.803 -0.046 0.000 0.847 49 Q CB -0.719 28.021 28.738 0.003 0.000 0.903 49 Q HN 0.340 nan 8.270 nan 0.000 0.433 50 Y N 1.205 121.397 120.300 -0.181 0.000 2.181 50 Y HA -0.230 4.319 4.550 -0.001 0.000 0.288 50 Y C 1.826 177.550 175.900 -0.295 0.000 1.146 50 Y CA 1.190 59.172 58.100 -0.197 0.000 1.164 50 Y CB 0.001 38.402 38.460 -0.098 0.000 0.982 50 Y HN 0.016 nan 8.280 nan 0.000 0.515 51 L N -0.990 119.994 121.223 -0.397 0.000 2.042 51 L HA -0.252 4.088 4.340 0.001 0.000 0.210 51 L C 2.330 178.975 176.870 -0.375 0.000 1.076 51 L CA 1.158 55.736 54.840 -0.437 0.000 0.749 51 L CB -0.755 41.086 42.059 -0.363 0.000 0.893 51 L HN 0.162 nan 8.230 nan 0.000 0.432 52 V N -0.604 119.121 119.914 -0.315 0.000 2.343 52 V HA -0.295 3.825 4.120 0.001 0.000 0.247 52 V C 2.588 178.426 176.094 -0.427 0.000 1.051 52 V CA 1.488 63.612 62.300 -0.294 0.000 1.036 52 V CB -0.391 31.300 31.823 -0.219 0.000 0.654 52 V HN 0.372 nan 8.190 nan 0.000 0.451 53 M N -0.805 118.435 119.600 -0.600 0.000 2.159 53 M HA -0.102 4.378 4.480 0.001 0.000 0.263 53 M C 2.196 177.836 176.300 -1.100 0.000 1.063 53 M CA 1.688 56.354 55.300 -1.057 0.000 1.110 53 M CB -1.148 30.611 32.600 -1.403 0.000 1.374 53 M HN 0.284 nan 8.290 nan 0.000 0.411 54 L N -0.818 119.959 121.223 -0.742 0.000 2.042 54 L HA -0.208 4.132 4.340 0.001 0.000 0.210 54 L C 2.505 179.257 176.870 -0.197 0.000 1.076 54 L CA 0.910 55.549 54.840 -0.334 0.000 0.749 54 L CB -0.858 41.000 42.059 -0.335 0.000 0.893 54 L HN 0.090 nan 8.230 nan 0.000 0.432 55 V N 0.229 119.992 119.914 -0.252 0.000 2.295 55 V HA -0.290 3.830 4.120 0.001 0.000 0.246 55 V C 2.405 178.415 176.094 -0.140 0.000 1.049 55 V CA 1.698 63.897 62.300 -0.167 0.000 1.024 55 V CB -0.355 31.363 31.823 -0.175 0.000 0.648 55 V HN 0.349 nan 8.190 nan 0.000 0.447 56 L N -1.621 119.467 121.223 -0.225 0.000 2.093 56 L HA -0.160 4.180 4.340 0.001 0.000 0.208 56 L C 2.502 179.346 176.870 -0.043 0.000 1.085 56 L CA 1.375 56.110 54.840 -0.175 0.000 0.755 56 L CB -0.562 41.336 42.059 -0.269 0.000 0.904 56 L HN 0.426 nan 8.230 nan 0.000 0.435 57 W N 0.595 121.851 121.300 -0.073 0.000 2.465 57 W HA -0.123 4.541 4.660 0.007 0.000 0.268 57 W C 2.442 178.931 176.519 -0.049 0.000 1.242 57 W CA 1.084 58.395 57.345 -0.057 0.000 1.248 57 W CB -0.343 29.079 29.460 -0.065 0.000 1.118 57 W HN 0.373 nan 8.180 nan 0.000 0.587 58 E N -0.814 119.473 120.200 0.145 0.000 2.099 58 E HA -0.032 4.318 4.350 0.001 0.000 0.191 58 E C -0.100 176.523 176.600 0.039 0.000 0.962 58 E CA 1.070 57.515 56.400 0.074 0.000 0.826 58 E CB 0.226 29.950 29.700 0.040 0.000 0.788 58 E HN -0.204 nan 8.360 nan 0.000 0.461 59 T N 1.521 116.083 114.554 0.014 0.000 3.038 59 T HA 0.168 4.518 4.350 0.001 0.000 0.344 59 T C -1.124 173.567 174.700 -0.015 0.000 1.054 59 T CA -0.754 61.344 62.100 -0.003 0.000 1.092 59 T CB 1.301 70.158 68.868 -0.020 0.000 1.031 59 T HN 0.064 nan 8.240 nan 0.000 0.482 60 D N 2.007 122.408 120.400 0.001 0.000 2.384 60 D HA 0.110 4.750 4.640 0.001 0.000 0.244 60 D C 0.326 176.614 176.300 -0.020 0.000 1.251 60 D CA -0.025 53.970 54.000 -0.008 0.000 0.961 60 D CB 0.505 41.315 40.800 0.016 0.000 1.116 60 D HN 0.620 nan 8.370 nan 0.000 0.484 61 E N -0.213 119.972 120.200 -0.026 0.000 2.240 61 E HA -0.223 4.128 4.350 0.001 0.000 0.194 61 E C -0.579 176.002 176.600 -0.033 0.000 1.385 61 E CA 0.360 56.744 56.400 -0.026 0.000 0.686 61 E CB -0.415 29.275 29.700 -0.016 0.000 1.125 61 E HN 0.236 nan 8.360 nan 0.000 0.359 62 R N 0.524 120.997 120.500 -0.046 0.000 2.668 62 R HA 0.421 4.762 4.340 0.001 0.000 0.279 62 R C 0.486 176.756 176.300 -0.049 0.000 0.976 62 R CA -0.517 55.553 56.100 -0.050 0.000 0.978 62 R CB 1.566 31.828 30.300 -0.065 0.000 1.133 62 R HN 0.304 nan 8.270 nan 0.000 0.484 63 S N -0.414 115.259 115.700 -0.045 0.000 2.614 63 S HA 0.091 4.562 4.470 0.001 0.000 0.265 63 S C 1.410 175.980 174.600 -0.049 0.000 1.303 63 S CA -0.798 57.377 58.200 -0.041 0.000 1.000 63 S CB 0.944 64.123 63.200 -0.034 0.000 0.935 63 S HN 0.273 nan 8.310 nan 0.000 0.551 64 V N 1.746 121.633 119.914 -0.044 0.000 2.469 64 V HA -0.141 3.979 4.120 0.001 0.000 0.251 64 V C 2.869 178.933 176.094 -0.050 0.000 1.064 64 V CA 2.237 64.508 62.300 -0.048 0.000 1.066 64 V CB -1.270 30.531 31.823 -0.038 0.000 0.667 64 V HN 1.029 nan 8.190 nan 0.000 0.461 65 S N -0.376 115.298 115.700 -0.043 0.000 2.355 65 S HA -0.218 4.252 4.470 0.001 0.000 0.222 65 S C 1.959 176.524 174.600 -0.058 0.000 1.031 65 S CA 1.826 60.000 58.200 -0.043 0.000 0.993 65 S CB -0.181 62.999 63.200 -0.033 0.000 0.859 65 S HN 0.726 nan 8.310 nan 0.000 0.453 66 E N 0.514 120.679 120.200 -0.059 0.000 2.077 66 E HA -0.088 4.262 4.350 0.001 0.000 0.193 66 E C 2.027 178.571 176.600 -0.094 0.000 0.989 66 E CA 1.510 57.868 56.400 -0.071 0.000 0.800 66 E CB -0.246 29.418 29.700 -0.060 0.000 0.746 66 E HN 0.574 nan 8.360 nan 0.000 0.452 67 I N 0.735 121.249 120.570 -0.092 0.000 2.226 67 I HA -0.190 3.980 4.170 0.001 0.000 0.245 67 I C 2.534 178.577 176.117 -0.123 0.000 1.100 67 I CA 1.136 62.369 61.300 -0.112 0.000 1.374 67 I CB -0.590 37.347 38.000 -0.106 0.000 1.057 67 I HN 0.177 nan 8.210 nan 0.000 0.413 68 G N 1.474 110.214 108.800 -0.100 0.000 2.421 68 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 68 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 68 G C 1.434 176.249 174.900 -0.141 0.000 1.171 68 G CA 0.981 46.024 45.100 -0.095 0.000 0.775 68 G HN 0.637 nan 8.290 nan 0.000 0.543 69 E N 0.001 120.112 120.200 -0.147 0.000 2.338 69 E HA -0.031 4.320 4.350 0.001 0.000 0.197 69 E C 2.325 178.687 176.600 -0.398 0.000 1.007 69 E CA 0.632 56.909 56.400 -0.206 0.000 0.849 69 E CB -0.082 29.545 29.700 -0.122 0.000 0.774 69 E HN 0.368 nan 8.360 nan 0.000 0.506 70 R N 0.970 121.273 120.500 -0.328 0.000 2.100 70 R HA 0.126 4.466 4.340 0.001 0.000 0.220 70 R C 1.874 177.888 176.300 -0.477 0.000 1.091 70 R CA 0.852 56.736 56.100 -0.360 0.000 0.986 70 R CB 0.001 30.177 30.300 -0.206 0.000 0.888 70 R HN 0.240 nan 8.270 nan 0.000 0.444 71 L N -0.696 120.320 121.223 -0.345 0.000 2.607 71 L HA 0.206 4.546 4.340 0.001 0.000 0.228 71 L C -0.245 176.580 176.870 -0.075 0.000 1.123 71 L CA -0.125 54.602 54.840 -0.189 0.000 0.890 71 L CB 0.064 42.062 42.059 -0.102 0.000 1.103 71 L HN 0.240 nan 8.230 nan 0.000 0.468 72 Y N -0.788 119.504 120.300 -0.013 0.000 3.589 72 Y HA -0.241 4.309 4.550 -0.001 0.000 0.218 72 Y C 0.090 175.988 175.900 -0.004 0.000 1.234 72 Y CA -0.090 58.007 58.100 -0.005 0.000 1.576 72 Y CB -2.146 36.315 38.460 0.002 0.000 1.487 72 Y HN 0.137 nan 8.280 nan 0.000 0.616 73 L N 0.658 121.910 121.223 0.048 0.000 2.342 73 L HA 0.490 4.830 4.340 0.001 0.000 0.271 73 L C 0.207 177.084 176.870 0.011 0.000 1.008 73 L CA -1.241 53.621 54.840 0.036 0.000 0.818 73 L CB 1.578 43.645 42.059 0.013 0.000 1.296 73 L HN 0.100 nan 8.230 nan 0.000 0.427 74 D N -0.239 120.170 120.400 0.016 0.000 2.383 74 D HA 0.162 4.802 4.640 0.001 0.000 0.248 74 D C 0.750 177.047 176.300 -0.005 0.000 1.170 74 D CA -0.575 53.429 54.000 0.006 0.000 0.977 74 D CB 1.019 41.826 40.800 0.012 0.000 1.120 74 D HN 0.350 nan 8.370 nan 0.000 0.481 75 S N 0.069 115.764 115.700 -0.009 0.000 2.383 75 S HA -0.192 4.278 4.470 0.001 0.000 0.229 75 S C 2.013 176.607 174.600 -0.009 0.000 1.030 75 S CA 1.198 59.390 58.200 -0.013 0.000 1.002 75 S CB -0.680 62.513 63.200 -0.013 0.000 0.829 75 S HN 0.670 nan 8.310 nan 0.000 0.467 76 A N 1.055 123.872 122.820 -0.004 0.000 1.972 76 A HA -0.105 4.215 4.320 0.001 0.000 0.219 76 A C 2.269 179.853 177.584 0.000 0.000 1.169 76 A CA 1.938 53.974 52.037 -0.001 0.000 0.635 76 A CB -0.981 18.020 19.000 0.003 0.000 0.810 76 A HN 0.489 nan 8.150 nan 0.000 0.446 77 T N -0.592 113.963 114.554 0.002 0.000 2.978 77 T HA 0.031 4.381 4.350 0.001 0.000 0.262 77 T C 1.689 176.386 174.700 -0.004 0.000 1.063 77 T CA 1.021 63.124 62.100 0.004 0.000 1.140 77 T CB -0.151 68.723 68.868 0.011 0.000 0.886 77 T HN 0.216 nan 8.240 nan 0.000 0.470 78 L N 1.244 122.459 121.223 -0.013 0.000 2.109 78 L HA 0.034 4.374 4.340 0.001 0.000 0.207 78 L C 2.620 179.475 176.870 -0.025 0.000 1.086 78 L CA 1.575 56.399 54.840 -0.026 0.000 0.760 78 L CB -1.194 40.843 42.059 -0.037 0.000 0.910 78 L HN 0.195 nan 8.230 nan 0.000 0.437 79 T N 0.446 114.989 114.554 -0.018 0.000 2.624 79 T HA -0.176 4.175 4.350 0.001 0.000 0.268 79 T C -0.396 174.295 174.700 -0.014 0.000 1.041 79 T CA 2.247 64.337 62.100 -0.016 0.000 1.159 79 T CB -1.153 67.709 68.868 -0.011 0.000 0.863 79 T HN 0.257 nan 8.240 nan 0.000 0.434 80 P HA 0.014 nan 4.420 nan 0.000 0.215 80 P C 1.563 178.859 177.300 -0.007 0.000 1.153 80 P CA 0.864 63.962 63.100 -0.004 0.000 0.853 80 P CB -0.245 31.457 31.700 0.003 0.000 0.788 81 L N -1.533 119.683 121.223 -0.011 0.000 2.017 81 L HA -0.176 4.164 4.340 0.001 0.000 0.208 81 L C 2.469 179.320 176.870 -0.031 0.000 1.073 81 L CA 1.450 56.278 54.840 -0.019 0.000 0.745 81 L CB -1.184 40.858 42.059 -0.029 0.000 0.894 81 L HN -0.040 nan 8.230 nan 0.000 0.432 82 L N -0.283 120.918 121.223 -0.037 0.000 2.083 82 L HA -0.195 4.146 4.340 0.001 0.000 0.209 82 L C 2.650 179.502 176.870 -0.030 0.000 1.083 82 L CA 1.323 56.137 54.840 -0.043 0.000 0.752 82 L CB -0.498 41.535 42.059 -0.044 0.000 0.899 82 L HN 0.247 nan 8.230 nan 0.000 0.433 83 K N -0.059 120.329 120.400 -0.020 0.000 2.148 83 K HA -0.130 4.190 4.320 0.001 0.000 0.204 83 K C 2.248 178.842 176.600 -0.009 0.000 1.050 83 K CA 1.038 57.317 56.287 -0.013 0.000 0.942 83 K CB -0.086 32.409 32.500 -0.008 0.000 0.724 83 K HN 0.248 nan 8.250 nan 0.000 0.446 84 R N 0.758 121.253 120.500 -0.008 0.000 2.090 84 R HA 0.028 4.369 4.340 0.001 0.000 0.228 84 R C 2.292 178.589 176.300 -0.005 0.000 1.110 84 R CA 0.773 56.871 56.100 -0.002 0.000 0.973 84 R CB -0.182 30.120 30.300 0.004 0.000 0.869 84 R HN 0.103 nan 8.270 nan 0.000 0.440 85 L N 0.415 121.627 121.223 -0.018 0.000 2.093 85 L HA -0.201 4.140 4.340 0.001 0.000 0.208 85 L C 2.745 179.605 176.870 -0.018 0.000 1.085 85 L CA 1.353 56.178 54.840 -0.025 0.000 0.755 85 L CB -0.407 41.619 42.059 -0.056 0.000 0.904 85 L HN 0.322 nan 8.230 nan 0.000 0.435 86 Q N 0.033 119.822 119.800 -0.018 0.000 2.046 86 Q HA -0.218 4.123 4.340 0.001 0.000 0.200 86 Q C 2.293 178.291 176.000 -0.004 0.000 0.975 86 Q CA 1.703 57.499 55.803 -0.013 0.000 0.836 86 Q CB -0.065 28.665 28.738 -0.014 0.000 0.896 86 Q HN 0.515 nan 8.270 nan 0.000 0.428 87 A N 0.546 123.365 122.820 -0.002 0.000 1.978 87 A HA -0.096 4.224 4.320 0.001 0.000 0.220 87 A C 2.089 179.678 177.584 0.008 0.000 1.170 87 A CA 1.590 53.629 52.037 0.003 0.000 0.636 87 A CB -0.647 18.355 19.000 0.004 0.000 0.810 87 A HN 0.510 nan 8.150 nan 0.000 0.448 88 A N -1.704 121.121 122.820 0.009 0.000 2.238 88 A HA 0.402 4.722 4.320 0.001 0.000 0.208 88 A C 1.800 179.395 177.584 0.018 0.000 1.177 88 A CA 1.165 53.212 52.037 0.016 0.000 0.804 88 A CB -0.998 18.014 19.000 0.020 0.000 0.823 88 A HN 1.887 nan 8.150 nan 0.000 0.482 89 G N -0.976 107.831 108.800 0.012 0.000 2.198 89 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 89 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 89 G C 0.611 175.523 174.900 0.020 0.000 1.025 89 G CA 0.632 45.741 45.100 0.014 0.000 0.769 89 G HN 0.496 nan 8.290 nan 0.000 0.507 90 L N -1.567 119.666 121.223 0.016 0.000 2.463 90 L HA 0.385 4.725 4.340 0.001 0.000 0.219 90 L C 0.928 177.798 176.870 0.000 0.000 1.088 90 L CA 0.308 55.162 54.840 0.024 0.000 0.849 90 L CB 0.402 42.474 42.059 0.022 0.000 1.012 90 L HN 0.183 nan 8.230 nan 0.000 0.468 91 V N -0.908 118.997 119.914 -0.016 0.000 3.007 91 V HA 0.461 4.581 4.120 0.001 0.000 0.311 91 V C -0.371 175.712 176.094 -0.019 0.000 1.120 91 V CA -0.574 61.708 62.300 -0.030 0.000 0.980 91 V CB 2.526 34.315 31.823 -0.057 0.000 1.033 91 V HN 0.246 nan 8.190 nan 0.000 0.429 92 T N 1.091 115.633 114.554 -0.020 0.000 2.924 92 T HA 0.722 5.072 4.350 0.001 0.000 0.291 92 T C -0.739 173.949 174.700 -0.020 0.000 1.045 92 T CA -0.927 61.164 62.100 -0.015 0.000 1.015 92 T CB 1.903 70.766 68.868 -0.009 0.000 1.103 92 T HN 0.563 nan 8.240 nan 0.000 0.496 93 R N 1.282 121.772 120.500 -0.017 0.000 2.360 93 R HA 0.544 4.884 4.340 0.001 0.000 0.318 93 R C -0.908 175.383 176.300 -0.015 0.000 0.950 93 R CA -0.681 55.407 56.100 -0.019 0.000 0.837 93 R CB 1.909 32.198 30.300 -0.019 0.000 1.165 93 R HN 0.699 nan 8.270 nan 0.000 0.458 94 T N 2.648 117.193 114.554 -0.016 0.000 2.842 94 T HA 0.326 4.676 4.350 0.001 0.000 0.308 94 T C 0.664 175.356 174.700 -0.013 0.000 1.041 94 T CA -0.483 61.609 62.100 -0.013 0.000 0.964 94 T CB 1.086 69.947 68.868 -0.011 0.000 0.972 94 T HN 0.676 nan 8.240 nan 0.000 0.460 104 I N 4.477 125.030 120.570 -0.028 0.000 8.444 104 I HA -0.193 3.978 4.170 0.001 0.000 0.126 104 I C -0.934 175.164 176.117 -0.033 0.000 1.836 104 I CA 0.490 61.772 61.300 -0.030 0.000 2.074 104 I CB -0.417 37.569 38.000 -0.023 0.000 3.795 104 I HN 0.477 nan 8.210 nan 0.000 0.181 105 I N 6.323 126.868 120.570 -0.042 0.000 2.377 105 I HA 0.746 4.916 4.170 0.001 0.000 0.293 105 I C 0.494 176.583 176.117 -0.047 0.000 0.987 105 I CA 0.253 61.524 61.300 -0.048 0.000 1.185 105 I CB 1.764 39.724 38.000 -0.066 0.000 1.341 105 I HN 0.588 nan 8.210 nan 0.000 0.455 106 A N 6.449 129.247 122.820 -0.038 0.000 2.401 106 A HA 0.825 5.145 4.320 0.001 0.000 0.310 106 A C -0.660 176.909 177.584 -0.025 0.000 1.075 106 A CA -0.681 51.339 52.037 -0.028 0.000 0.746 106 A CB 0.911 19.902 19.000 -0.015 0.000 1.277 106 A HN 0.639 nan 8.150 nan 0.000 0.425 107 L N 1.691 122.907 121.223 -0.013 0.000 2.461 107 L HA 0.322 4.663 4.340 0.001 0.000 0.272 107 L C 1.354 178.239 176.870 0.026 0.000 1.197 107 L CA -0.058 54.788 54.840 0.010 0.000 0.836 107 L CB 0.940 43.034 42.059 0.059 0.000 1.105 107 L HN 0.968 nan 8.230 nan 0.000 0.477 108 T N -1.876 112.699 114.554 0.035 0.000 2.884 108 T HA 0.250 4.600 4.350 0.001 0.000 0.277 108 T C 0.827 175.558 174.700 0.052 0.000 0.976 108 T CA -0.772 61.349 62.100 0.034 0.000 0.956 108 T CB 1.265 70.150 68.868 0.028 0.000 1.113 108 T HN 0.505 nan 8.240 nan 0.000 0.554 109 E N 0.417 120.642 120.200 0.041 0.000 2.085 109 E HA -0.037 4.313 4.350 0.001 0.000 0.194 109 E C 2.295 178.929 176.600 0.056 0.000 0.994 109 E CA 1.865 58.290 56.400 0.043 0.000 0.801 109 E CB -1.041 28.676 29.700 0.029 0.000 0.743 109 E HN 0.761 nan 8.360 nan 0.000 0.453 110 T N -0.284 114.304 114.554 0.057 0.000 2.777 110 T HA -0.096 4.254 4.350 0.001 0.000 0.266 110 T C 1.929 176.698 174.700 0.114 0.000 1.040 110 T CA 1.310 63.451 62.100 0.069 0.000 1.141 110 T CB -0.675 68.227 68.868 0.056 0.000 0.868 110 T HN 0.400 nan 8.240 nan 0.000 0.444 111 G N 1.077 109.952 108.800 0.126 0.000 2.422 111 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 111 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 111 G C 1.604 176.726 174.900 0.369 0.000 1.146 111 G CA 0.562 45.785 45.100 0.205 0.000 0.769 111 G HN 0.391 nan 8.290 nan 0.000 0.547 112 R N 0.343 120.988 120.500 0.241 0.000 2.092 112 R HA 0.077 4.418 4.340 0.001 0.000 0.231 112 R C 2.862 179.213 176.300 0.086 0.000 1.119 112 R CA 1.246 57.475 56.100 0.216 0.000 0.970 112 R CB -0.282 30.088 30.300 0.117 0.000 0.864 112 R HN 0.296 nan 8.270 nan 0.000 0.440 113 A N 1.023 123.883 122.820 0.067 0.000 1.969 113 A HA -0.126 4.194 4.320 0.001 0.000 0.218 113 A C 2.094 179.665 177.584 -0.022 0.000 1.169 113 A CA 0.847 52.888 52.037 0.006 0.000 0.635 113 A CB -0.527 18.485 19.000 0.020 0.000 0.810 113 A HN 0.438 nan 8.150 nan 0.000 0.445 114 L N -0.672 120.594 121.223 0.072 0.000 2.261 114 L HA -0.196 4.144 4.340 0.001 0.000 0.216 114 L C 2.615 179.369 176.870 -0.193 0.000 1.114 114 L CA 1.580 56.475 54.840 0.093 0.000 0.777 114 L CB -0.273 41.998 42.059 0.354 0.000 0.910 114 L HN 0.515 nan 8.230 nan 0.000 0.440 115 R N -0.254 119.890 120.500 -0.594 0.000 2.091 115 R HA -0.212 4.128 4.340 0.001 0.000 0.238 115 R C 2.565 178.488 176.300 -0.628 0.000 1.136 115 R CA 1.910 57.224 56.100 -1.310 0.000 0.959 115 R CB -0.267 29.185 30.300 -1.414 0.000 0.856 115 R HN 0.614 nan 8.270 nan 0.000 0.437 116 S N 1.136 116.625 115.700 -0.352 0.000 2.370 116 S HA -0.240 4.231 4.470 0.001 0.000 0.226 116 S C 1.796 176.303 174.600 -0.156 0.000 1.033 116 S CA 1.675 59.750 58.200 -0.208 0.000 1.011 116 S CB -0.377 62.744 63.200 -0.131 0.000 0.852 116 S HN 0.638 nan 8.310 nan 0.000 0.457 117 K N 1.316 121.641 120.400 -0.126 0.000 2.418 117 K HA 0.431 4.751 4.320 0.001 0.000 0.195 117 K C 2.016 178.586 176.600 -0.050 0.000 1.035 117 K CA 0.719 56.967 56.287 -0.067 0.000 1.003 117 K CB -0.339 32.144 32.500 -0.028 0.000 0.793 117 K HN 0.385 nan 8.250 nan 0.000 0.494 118 A N 1.760 124.520 122.820 -0.099 0.000 2.066 118 A HA 0.075 4.396 4.320 0.001 0.000 0.218 118 A C 2.359 179.958 177.584 0.026 0.000 1.157 118 A CA 1.054 53.098 52.037 0.012 0.000 0.670 118 A CB -1.016 17.948 19.000 -0.060 0.000 0.804 118 A HN 0.503 nan 8.150 nan 0.000 0.453 119 G N -0.142 108.626 108.800 -0.054 0.000 2.485 119 G HA2 -0.052 3.908 3.960 0.001 0.000 0.221 119 G HA3 -0.052 3.908 3.960 0.001 0.000 0.221 119 G C 1.560 176.464 174.900 0.006 0.000 1.115 119 G CA 1.195 46.282 45.100 -0.022 0.000 0.751 119 G HN 0.781 nan 8.290 nan 0.000 0.567 120 A N -0.125 122.692 122.820 -0.006 0.000 2.121 120 A HA 0.228 4.549 4.320 0.001 0.000 0.218 120 A C 2.496 180.067 177.584 -0.022 0.000 1.154 120 A CA 1.405 53.435 52.037 -0.012 0.000 0.679 120 A CB -0.200 18.785 19.000 -0.023 0.000 0.795 120 A HN 0.243 nan 8.150 nan 0.000 0.458 121 V N 0.542 120.449 119.914 -0.012 0.000 2.244 121 V HA -0.131 3.990 4.120 0.001 0.000 0.244 121 V C -0.121 175.953 176.094 -0.033 0.000 1.042 121 V CA 2.345 64.597 62.300 -0.079 0.000 1.006 121 V CB -1.481 30.296 31.823 -0.077 0.000 0.641 121 V HN 0.354 nan 8.190 nan 0.000 0.446 122 P HA -0.140 nan 4.420 nan 0.000 0.216 122 P C 1.520 178.885 177.300 0.109 0.000 1.150 122 P CA 1.234 64.412 63.100 0.130 0.000 0.837 122 P CB 0.104 31.892 31.700 0.148 0.000 0.786 123 E N -0.019 120.225 120.200 0.073 0.000 2.038 123 E HA -0.222 4.129 4.350 0.001 0.000 0.195 123 E C 2.134 178.794 176.600 0.100 0.000 1.000 123 E CA 1.591 58.043 56.400 0.087 0.000 0.803 123 E CB -0.692 29.033 29.700 0.043 0.000 0.750 123 E HN 0.300 nan 8.360 nan 0.000 0.448 124 Q N -0.732 119.082 119.800 0.023 0.000 2.172 124 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 124 Q C 2.232 178.218 176.000 -0.023 0.000 0.964 124 Q CA 1.131 56.924 55.803 -0.017 0.000 0.855 124 Q CB 0.154 28.849 28.738 -0.073 0.000 0.918 124 Q HN 0.176 nan 8.270 nan 0.000 0.444 125 V N 0.708 120.614 119.914 -0.014 0.000 2.343 125 V HA -0.250 3.870 4.120 0.001 0.000 0.247 125 V C 1.913 178.056 176.094 0.081 0.000 1.051 125 V CA 1.750 64.057 62.300 0.011 0.000 1.036 125 V CB -0.608 31.255 31.823 0.067 0.000 0.654 125 V HN 0.334 nan 8.190 nan 0.000 0.451 126 F N 0.566 120.521 119.950 0.008 0.000 2.095 126 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 126 F C 2.538 178.340 175.800 0.002 0.000 1.104 126 F CA 1.681 59.690 58.000 0.015 0.000 1.232 126 F CB -0.977 38.033 39.000 0.017 0.000 0.987 126 F HN 0.234 nan 8.300 nan 0.000 0.475 127 C N 0.775 119.964 119.300 -0.185 0.000 2.432 127 C HA -0.063 4.397 4.460 0.001 0.000 0.277 127 C C 3.074 177.926 174.990 -0.231 0.000 1.249 127 C CA 1.588 60.445 59.018 -0.267 0.000 1.725 127 C CB -1.860 25.831 27.740 -0.082 0.000 2.028 127 C HN 0.614 nan 8.230 nan 0.000 0.477 128 A N -0.085 122.651 122.820 -0.139 0.000 1.969 128 A HA -0.078 4.242 4.320 0.001 0.000 0.218 128 A C 2.330 179.846 177.584 -0.113 0.000 1.169 128 A CA 2.138 54.111 52.037 -0.107 0.000 0.635 128 A CB -0.877 18.078 19.000 -0.076 0.000 0.810 128 A HN 0.655 nan 8.150 nan 0.000 0.445 129 S N -0.991 114.634 115.700 -0.126 0.000 2.447 129 S HA 0.197 4.668 4.470 0.001 0.000 0.233 129 S C 1.383 175.900 174.600 -0.139 0.000 1.006 129 S CA 1.028 59.169 58.200 -0.099 0.000 0.957 129 S CB -0.397 62.775 63.200 -0.047 0.000 0.773 129 S HN 1.704 nan 8.310 nan 0.000 0.507 130 A N -0.491 122.191 122.820 -0.230 0.000 2.799 130 A HA -0.226 4.095 4.320 0.001 0.000 0.287 130 A C 0.509 177.993 177.584 -0.167 0.000 1.484 130 A CA 0.645 52.558 52.037 -0.206 0.000 0.813 130 A CB -2.664 16.264 19.000 -0.119 0.000 1.009 130 A HN 0.524 nan 8.150 nan 0.000 0.545 131 C N 0.359 119.536 119.300 -0.205 0.000 2.401 131 C HA 0.801 5.262 4.460 0.001 0.000 0.356 131 C C 1.347 176.341 174.990 0.007 0.000 1.192 131 C CA 0.083 59.066 59.018 -0.058 0.000 2.028 131 C CB 1.613 29.372 27.740 0.032 0.000 2.344 131 C HN 1.242 nan 8.230 nan 0.000 0.525 132 S N 1.046 116.815 115.700 0.115 0.000 2.672 132 S HA 0.403 4.873 4.470 0.001 0.000 0.276 132 S C 0.787 175.572 174.600 0.308 0.000 1.207 132 S CA -0.491 57.834 58.200 0.208 0.000 1.002 132 S CB 0.475 63.744 63.200 0.115 0.000 0.998 132 S HN 0.487 nan 8.310 nan 0.000 0.542 133 L N 1.301 122.690 121.223 0.277 0.000 2.013 133 L HA -0.103 4.238 4.340 0.001 0.000 0.212 133 L C 2.065 178.988 176.870 0.089 0.000 1.073 133 L CA 1.929 56.837 54.840 0.113 0.000 0.753 133 L CB -1.295 40.741 42.059 -0.039 0.000 0.890 133 L HN 0.743 nan 8.230 nan 0.000 0.432 134 D N -0.720 119.724 120.400 0.074 0.000 2.117 134 D HA -0.181 4.459 4.640 0.001 0.000 0.197 134 D C 2.171 178.508 176.300 0.063 0.000 0.987 134 D CA 1.159 55.192 54.000 0.054 0.000 0.829 134 D CB -0.038 40.788 40.800 0.043 0.000 0.961 134 D HN 0.439 nan 8.370 nan 0.000 0.460 135 E N 0.175 120.422 120.200 0.078 0.000 2.077 135 E HA -0.129 4.222 4.350 0.001 0.000 0.193 135 E C 2.234 178.880 176.600 0.078 0.000 0.989 135 E CA 0.280 56.721 56.400 0.068 0.000 0.800 135 E CB -0.102 29.636 29.700 0.063 0.000 0.746 135 E HN 0.221 nan 8.360 nan 0.000 0.452 136 L N 1.383 122.676 121.223 0.116 0.000 2.017 136 L HA -0.220 4.120 4.340 0.001 0.000 0.208 136 L C 2.604 179.527 176.870 0.088 0.000 1.073 136 L CA 1.684 56.598 54.840 0.124 0.000 0.745 136 L CB -0.131 42.049 42.059 0.202 0.000 0.894 136 L HN 0.029 nan 8.230 nan 0.000 0.432 137 R N -0.834 119.709 120.500 0.072 0.000 2.115 137 R HA -0.217 4.123 4.340 0.001 0.000 0.230 137 R C 2.131 178.458 176.300 0.044 0.000 1.111 137 R CA 1.444 57.575 56.100 0.052 0.000 0.976 137 R CB -0.712 29.610 30.300 0.036 0.000 0.870 137 R HN 0.322 nan 8.270 nan 0.000 0.445 138 Q N 0.965 120.791 119.800 0.043 0.000 2.079 138 Q HA -0.071 4.270 4.340 0.001 0.000 0.200 138 Q C 1.929 177.949 176.000 0.033 0.000 0.974 138 Q CA 1.368 57.191 55.803 0.034 0.000 0.840 138 Q CB -0.250 28.508 28.738 0.032 0.000 0.898 138 Q HN 0.420 nan 8.270 nan 0.000 0.430 139 L N 0.554 121.800 121.223 0.039 0.000 2.056 139 L HA -0.090 4.250 4.340 0.001 0.000 0.207 139 L C 2.124 179.016 176.870 0.035 0.000 1.078 139 L CA 1.902 56.762 54.840 0.034 0.000 0.749 139 L CB -0.580 41.501 42.059 0.038 0.000 0.901 139 L HN 0.158 nan 8.230 nan 0.000 0.433 140 K N -0.828 119.600 120.400 0.046 0.000 2.057 140 K HA -0.214 4.107 4.320 0.001 0.000 0.207 140 K C 2.087 178.709 176.600 0.037 0.000 1.049 140 K CA 1.808 58.124 56.287 0.048 0.000 0.931 140 K CB -0.054 32.483 32.500 0.060 0.000 0.714 140 K HN 0.532 nan 8.250 nan 0.000 0.440 141 Q N 0.013 119.833 119.800 0.033 0.000 2.084 141 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 141 Q C 1.910 177.921 176.000 0.019 0.000 0.978 141 Q CA 1.219 57.038 55.803 0.026 0.000 0.844 141 Q CB 0.101 28.854 28.738 0.025 0.000 0.898 141 Q HN 0.265 nan 8.270 nan 0.000 0.426 142 E N 0.543 120.754 120.200 0.018 0.000 2.106 142 E HA -0.124 4.227 4.350 0.001 0.000 0.192 142 E C 2.064 178.668 176.600 0.006 0.000 0.984 142 E CA 0.740 57.147 56.400 0.012 0.000 0.806 142 E CB -0.041 29.667 29.700 0.013 0.000 0.750 142 E HN 0.387 nan 8.360 nan 0.000 0.458 143 L N 0.812 122.041 121.223 0.009 0.000 2.093 143 L HA -0.149 4.192 4.340 0.001 0.000 0.208 143 L C 2.319 179.185 176.870 -0.008 0.000 1.085 143 L CA 1.019 55.860 54.840 0.002 0.000 0.755 143 L CB -0.274 41.791 42.059 0.010 0.000 0.904 143 L HN 0.083 nan 8.230 nan 0.000 0.435 144 E N 0.110 120.311 120.200 0.001 0.000 2.051 144 E HA -0.263 4.087 4.350 0.001 0.000 0.192 144 E C 2.115 178.702 176.600 -0.021 0.000 0.991 144 E CA 1.017 57.413 56.400 -0.007 0.000 0.799 144 E CB -0.063 29.647 29.700 0.017 0.000 0.748 144 E HN 0.315 nan 8.360 nan 0.000 0.449 145 K N 0.917 121.311 120.400 -0.009 0.000 2.063 145 K HA -0.189 4.132 4.320 0.001 0.000 0.208 145 K C 2.259 178.847 176.600 -0.021 0.000 1.048 145 K CA 0.838 57.118 56.287 -0.011 0.000 0.928 145 K CB -0.077 32.422 32.500 -0.002 0.000 0.713 145 K HN 0.035 nan 8.250 nan 0.000 0.442 146 L N 1.679 122.890 121.223 -0.020 0.000 2.056 146 L HA -0.132 4.208 4.340 0.001 0.000 0.207 146 L C 2.512 179.357 176.870 -0.043 0.000 1.078 146 L CA 1.555 56.381 54.840 -0.024 0.000 0.749 146 L CB -0.560 41.489 42.059 -0.015 0.000 0.901 146 L HN 0.125 nan 8.230 nan 0.000 0.433 147 R N -1.104 119.358 120.500 -0.064 0.000 2.083 147 R HA -0.192 4.148 4.340 0.001 0.000 0.237 147 R C 2.441 178.668 176.300 -0.122 0.000 1.137 147 R CA 1.806 57.840 56.100 -0.111 0.000 0.951 147 R CB -0.548 29.649 30.300 -0.172 0.000 0.851 147 R HN 0.505 nan 8.270 nan 0.000 0.434 148 S N -0.222 115.416 115.700 -0.103 0.000 2.356 148 S HA -0.111 4.359 4.470 0.001 0.000 0.223 148 S C 1.950 176.520 174.600 -0.051 0.000 1.032 148 S CA 1.793 59.946 58.200 -0.080 0.000 1.005 148 S CB -0.193 62.979 63.200 -0.048 0.000 0.867 148 S HN 0.495 nan 8.310 nan 0.000 0.449 149 S N 1.794 117.472 115.700 -0.037 0.000 2.370 149 S HA -0.009 4.462 4.470 0.001 0.000 0.226 149 S C 1.823 176.408 174.600 -0.025 0.000 1.033 149 S CA 1.468 59.654 58.200 -0.024 0.000 1.011 149 S CB -0.586 62.604 63.200 -0.017 0.000 0.852 149 S HN 0.479 nan 8.310 nan 0.000 0.457 150 L N 0.821 122.025 121.223 -0.032 0.000 2.131 150 L HA -0.069 4.271 4.340 0.001 0.000 0.210 150 L C 2.622 179.474 176.870 -0.030 0.000 1.092 150 L CA 1.220 56.043 54.840 -0.028 0.000 0.759 150 L CB -0.882 41.158 42.059 -0.031 0.000 0.903 150 L HN 0.433 nan 8.230 nan 0.000 0.435 151 G N -0.613 108.162 108.800 -0.042 0.000 2.623 151 G HA2 0.208 4.168 3.960 0.001 0.000 0.214 151 G HA3 0.208 4.168 3.960 0.001 0.000 0.214 151 G C 0.808 175.696 174.900 -0.021 0.000 1.138 151 G CA 0.464 45.543 45.100 -0.036 0.000 0.794 151 G HN 0.384 nan 8.290 nan 0.000 0.535 152 A N 0.000 122.809 122.820 -0.019 0.000 2.254 152 A HA 0.000 4.320 4.320 0.001 0.000 0.244 152 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 152 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486