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 3b4o_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTSENRAQVA ARQHNRKIVE QYMHTRGEAR LKRHLLFTED GVGGLWTTDS DATA SEQUENCE GQPIAIRGRE KLGEHAVWSL QCFPDWVWTD IQIFETQDPN WFWVECRGEG DATA SEQUENCE AIVFPGYPRG QYRNHFLHSF RFENGLIKEQ REFMNPCEQF RSLGIEVPEV DATA SEQUENCE RRDGLPS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.510 175.510 -0.000 0.000 1.280 9 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 9 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 10 T N -2.412 112.142 114.554 -0.000 0.000 2.881 10 T HA 0.398 4.748 4.350 -0.000 0.000 0.278 10 T C 1.524 176.224 174.700 0.000 0.000 0.982 10 T CA 0.262 62.362 62.100 0.000 0.000 0.989 10 T CB 1.177 70.046 68.868 0.001 0.000 1.058 10 T HN 0.171 nan 8.240 nan 0.000 0.529 11 S N -0.255 115.445 115.700 -0.000 0.000 2.489 11 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 11 S C 1.471 176.071 174.600 -0.000 0.000 0.995 11 S CA 0.309 58.509 58.200 -0.001 0.000 0.934 11 S CB -0.507 62.692 63.200 -0.001 0.000 0.771 11 S HN 0.753 nan 8.310 nan 0.000 0.522 12 E N 2.601 122.802 120.200 0.001 0.000 2.028 12 E HA 0.007 4.356 4.350 -0.000 0.000 0.191 12 E C 1.881 178.482 176.600 0.003 0.000 0.988 12 E CA 1.349 57.751 56.400 0.003 0.000 0.799 12 E CB -0.419 29.283 29.700 0.004 0.000 0.755 12 E HN 0.502 nan 8.360 nan 0.000 0.447 13 N N 0.288 118.990 118.700 0.002 0.000 2.244 13 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 13 N C 1.544 177.055 175.510 0.002 0.000 1.016 13 N CA 0.764 53.815 53.050 0.002 0.000 0.866 13 N CB -0.097 38.390 38.487 0.001 0.000 0.980 13 N HN 0.057 nan 8.380 nan 0.000 0.430 14 R N 0.420 120.921 120.500 0.001 0.000 2.096 14 R HA 0.021 4.361 4.340 -0.000 0.000 0.235 14 R C 2.055 178.355 176.300 -0.001 0.000 1.127 14 R CA 1.165 57.265 56.100 0.000 0.000 0.968 14 R CB -0.283 30.016 30.300 -0.001 0.000 0.861 14 R HN 0.219 nan 8.270 nan 0.000 0.440 15 A N 1.309 124.128 122.820 -0.001 0.000 1.851 15 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 15 A C 2.068 179.652 177.584 0.001 0.000 1.195 15 A CA 1.335 53.370 52.037 -0.003 0.000 0.622 15 A CB -0.551 18.448 19.000 -0.002 0.000 0.831 15 A HN 0.318 nan 8.150 nan 0.000 0.444 16 Q N -0.489 119.314 119.800 0.005 0.000 2.096 16 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 16 Q C 2.227 178.234 176.000 0.011 0.000 0.993 16 Q CA 1.933 57.742 55.803 0.010 0.000 0.862 16 Q CB -0.647 28.096 28.738 0.008 0.000 0.915 16 Q HN 0.487 nan 8.270 nan 0.000 0.416 17 V N 1.094 121.012 119.914 0.008 0.000 2.343 17 V HA -0.266 3.853 4.120 -0.000 0.000 0.247 17 V C 2.365 178.469 176.094 0.016 0.000 1.051 17 V CA 1.740 64.047 62.300 0.011 0.000 1.036 17 V CB -0.983 30.844 31.823 0.007 0.000 0.654 17 V HN 0.399 nan 8.190 nan 0.000 0.451 18 A N 0.032 122.859 122.820 0.011 0.000 1.877 18 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 18 A C 2.456 180.056 177.584 0.026 0.000 1.186 18 A CA 2.166 54.211 52.037 0.013 0.000 0.620 18 A CB -0.913 18.085 19.000 -0.003 0.000 0.822 18 A HN 0.567 nan 8.150 nan 0.000 0.443 19 A N -0.318 122.511 122.820 0.014 0.000 1.883 19 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 19 A C 2.273 179.881 177.584 0.041 0.000 1.186 19 A CA 1.999 54.046 52.037 0.017 0.000 0.624 19 A CB -0.550 18.456 19.000 0.011 0.000 0.822 19 A HN 0.576 nan 8.150 nan 0.000 0.444 20 R N -0.531 120.002 120.500 0.055 0.000 2.081 20 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 20 R C 2.387 178.761 176.300 0.124 0.000 1.131 20 R CA 1.849 58.019 56.100 0.117 0.000 0.960 20 R CB -0.304 30.034 30.300 0.062 0.000 0.856 20 R HN 0.709 nan 8.270 nan 0.000 0.436 21 Q N -1.175 118.661 119.800 0.059 0.000 2.079 21 Q HA -0.223 4.116 4.340 -0.000 0.000 0.200 21 Q C 2.019 177.997 176.000 -0.038 0.000 0.974 21 Q CA 1.783 57.599 55.803 0.022 0.000 0.840 21 Q CB -0.274 28.474 28.738 0.018 0.000 0.898 21 Q HN 0.552 nan 8.270 nan 0.000 0.430 22 H N 1.548 120.552 119.070 -0.109 0.000 2.267 22 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 22 H C 1.749 176.910 175.328 -0.278 0.000 1.080 22 H CA 2.193 58.153 56.048 -0.147 0.000 1.278 22 H CB -0.002 29.690 29.762 -0.116 0.000 1.365 22 H HN 0.167 nan 8.280 nan 0.000 0.489 23 N N 0.380 118.850 118.700 -0.383 0.000 2.094 23 N HA -0.200 4.539 4.740 -0.000 0.000 0.191 23 N C 2.087 176.939 175.510 -1.096 0.000 1.023 23 N CA 1.503 53.944 53.050 -1.015 0.000 0.857 23 N CB -0.524 37.235 38.487 -1.212 0.000 1.013 23 N HN 0.456 nan 8.380 nan 0.000 0.426 24 R N 1.155 121.202 120.500 -0.755 0.000 2.105 24 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 24 R C 1.449 177.486 176.300 -0.439 0.000 1.135 24 R CA 1.278 57.003 56.100 -0.624 0.000 0.967 24 R CB 0.143 30.359 30.300 -0.140 0.000 0.861 24 R HN 0.024 nan 8.270 nan 0.000 0.442 25 K N 0.310 120.490 120.400 -0.366 0.000 2.217 25 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 25 K C 1.983 178.410 176.600 -0.288 0.000 1.051 25 K CA 0.643 56.766 56.287 -0.273 0.000 0.952 25 K CB -0.045 32.317 32.500 -0.229 0.000 0.736 25 K HN 0.259 nan 8.250 nan 0.000 0.453 26 I N 0.945 121.290 120.570 -0.376 0.000 2.202 26 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 26 I C 2.372 178.329 176.117 -0.267 0.000 1.091 26 I CA 0.894 62.046 61.300 -0.246 0.000 1.368 26 I CB -1.209 36.737 38.000 -0.091 0.000 1.058 26 I HN -0.189 nan 8.210 nan 0.000 0.410 27 V N 1.158 120.806 119.914 -0.443 0.000 2.282 27 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 27 V C 2.476 178.338 176.094 -0.388 0.000 1.057 27 V CA 1.931 63.821 62.300 -0.684 0.000 1.032 27 V CB -0.847 30.472 31.823 -0.841 0.000 0.645 27 V HN 0.427 nan 8.190 nan 0.000 0.447 28 E N -0.421 119.634 120.200 -0.243 0.000 2.085 28 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 28 E C 2.372 179.014 176.600 0.070 0.000 0.994 28 E CA 1.481 57.858 56.400 -0.038 0.000 0.801 28 E CB -0.179 29.508 29.700 -0.021 0.000 0.743 28 E HN 0.683 nan 8.360 nan 0.000 0.453 29 Q N -0.303 119.488 119.800 -0.015 0.000 2.046 29 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 29 Q C 1.977 178.012 176.000 0.058 0.000 0.975 29 Q CA 1.420 57.239 55.803 0.027 0.000 0.836 29 Q CB -0.264 28.460 28.738 -0.024 0.000 0.896 29 Q HN 0.374 nan 8.270 nan 0.000 0.428 30 Y N 0.954 121.177 120.300 -0.129 0.000 2.081 30 Y HA -0.308 4.241 4.550 -0.000 0.000 0.280 30 Y C 2.185 178.039 175.900 -0.076 0.000 1.163 30 Y CA 1.553 59.592 58.100 -0.102 0.000 1.135 30 Y CB 0.026 38.351 38.460 -0.225 0.000 0.970 30 Y HN 0.096 nan 8.280 nan 0.000 0.498 31 M N -0.744 118.895 119.600 0.064 0.000 2.279 31 M HA -0.208 4.272 4.480 -0.000 0.000 0.264 31 M C 1.390 177.595 176.300 -0.158 0.000 1.062 31 M CA 1.613 56.828 55.300 -0.141 0.000 1.099 31 M CB -1.191 31.210 32.600 -0.332 0.000 1.394 31 M HN 0.428 nan 8.290 nan 0.000 0.426 32 H N -0.677 118.448 119.070 0.092 0.000 2.539 32 H HA 0.188 4.744 4.556 -0.000 0.000 0.269 32 H C 0.078 175.452 175.328 0.076 0.000 0.980 32 H CA 0.130 56.229 56.048 0.086 0.000 1.152 32 H CB 0.047 29.827 29.762 0.030 0.000 1.407 32 H HN 0.174 nan 8.280 nan 0.000 0.564 33 T N 2.605 117.235 114.554 0.127 0.000 2.817 33 T HA 0.227 4.577 4.350 -0.000 0.000 0.295 33 T C 0.725 175.478 174.700 0.087 0.000 0.958 33 T CA 0.232 62.374 62.100 0.071 0.000 1.157 33 T CB 0.861 69.718 68.868 -0.018 0.000 0.898 33 T HN 0.254 nan 8.240 nan 0.000 0.536 34 R N 1.372 121.913 120.500 0.069 0.000 2.867 34 R HA 0.660 5.000 4.340 -0.000 0.000 0.268 34 R C 0.832 177.159 176.300 0.044 0.000 1.014 34 R CA -0.370 55.763 56.100 0.054 0.000 0.946 34 R CB 1.910 32.238 30.300 0.046 0.000 1.208 34 R HN 0.849 nan 8.270 nan 0.000 0.477 35 G N 1.313 110.138 108.800 0.042 0.000 2.564 35 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.273 35 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.273 35 G C 0.544 175.467 174.900 0.037 0.000 1.242 35 G CA 0.305 45.427 45.100 0.036 0.000 0.951 35 G HN 0.616 nan 8.290 nan 0.000 0.564 36 E N 0.334 120.553 120.200 0.031 0.000 2.267 36 E HA -0.078 4.271 4.350 -0.000 0.000 0.197 36 E C 2.889 179.513 176.600 0.039 0.000 0.998 36 E CA 1.651 58.071 56.400 0.033 0.000 0.830 36 E CB -0.718 28.998 29.700 0.027 0.000 0.751 36 E HN 0.956 nan 8.360 nan 0.000 0.491 37 A N 1.229 124.071 122.820 0.035 0.000 2.076 37 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 37 A C 2.096 179.705 177.584 0.041 0.000 1.160 37 A CA 1.169 53.227 52.037 0.034 0.000 0.653 37 A CB -0.452 18.566 19.000 0.029 0.000 0.801 37 A HN 0.136 nan 8.150 nan 0.000 0.455 38 R N -0.562 119.967 120.500 0.048 0.000 2.152 38 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 38 R C 1.662 178.018 176.300 0.093 0.000 1.117 38 R CA 1.221 57.356 56.100 0.058 0.000 0.981 38 R CB -0.477 29.858 30.300 0.058 0.000 0.870 38 R HN 0.532 nan 8.270 nan 0.000 0.451 39 L N 0.507 121.786 121.223 0.093 0.000 2.353 39 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 39 L C 1.269 178.278 176.870 0.231 0.000 1.133 39 L CA 1.367 56.286 54.840 0.131 0.000 0.798 39 L CB -0.085 42.030 42.059 0.093 0.000 0.922 39 L HN 0.119 nan 8.230 nan 0.000 0.445 40 K N -0.945 119.540 120.400 0.142 0.000 2.478 40 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 40 K C 1.524 178.078 176.600 -0.078 0.000 1.033 40 K CA -0.221 56.068 56.287 0.003 0.000 1.091 40 K CB 0.522 32.999 32.500 -0.037 0.000 0.844 40 K HN 0.041 nan 8.250 nan 0.000 0.507 41 R N 1.492 122.037 120.500 0.076 0.000 2.152 41 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 41 R C 2.108 178.554 176.300 0.243 0.000 1.117 41 R CA 1.505 57.662 56.100 0.095 0.000 0.981 41 R CB -0.116 30.205 30.300 0.035 0.000 0.870 41 R HN 0.442 nan 8.270 nan 0.000 0.451 42 H N -0.209 118.991 119.070 0.216 0.000 2.518 42 H HA -0.098 4.458 4.556 -0.000 0.000 0.289 42 H C 1.699 177.210 175.328 0.304 0.000 1.051 42 H CA 0.838 57.030 56.048 0.239 0.000 1.280 42 H CB -0.354 29.445 29.762 0.062 0.000 1.380 42 H HN 0.297 nan 8.280 nan 0.000 0.566 43 L N 0.716 121.791 121.223 -0.247 0.000 2.362 43 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 43 L C 2.343 179.248 176.870 0.058 0.000 1.134 43 L CA 0.434 55.194 54.840 -0.134 0.000 0.807 43 L CB -0.190 41.736 42.059 -0.220 0.000 0.927 43 L HN 0.247 nan 8.230 nan 0.000 0.447 44 L N -1.379 119.921 121.223 0.128 0.000 2.478 44 L HA -0.008 4.332 4.340 -0.000 0.000 0.223 44 L C 0.454 177.291 176.870 -0.054 0.000 1.140 44 L CA 0.228 55.091 54.840 0.039 0.000 0.842 44 L CB -0.240 41.819 42.059 -0.000 0.000 0.953 44 L HN 0.036 nan 8.230 nan 0.000 0.452 45 F N 0.072 120.047 119.950 0.043 0.000 2.377 45 F HA 0.183 4.710 4.527 -0.000 0.000 0.328 45 F C 1.433 177.247 175.800 0.025 0.000 1.094 45 F CA -0.997 57.015 58.000 0.020 0.000 1.093 45 F CB 0.902 39.931 39.000 0.049 0.000 1.214 45 F HN -0.120 nan 8.300 nan 0.000 0.518 46 T N -1.465 113.197 114.554 0.180 0.000 2.856 46 T HA -0.041 4.309 4.350 -0.000 0.000 0.329 46 T C 0.958 175.746 174.700 0.147 0.000 1.094 46 T CA -0.424 61.753 62.100 0.129 0.000 1.112 46 T CB 0.726 69.644 68.868 0.084 0.000 1.009 46 T HN 0.714 nan 8.240 nan 0.000 0.550 47 E N 0.715 120.975 120.200 0.100 0.000 2.153 47 E HA -0.116 4.233 4.350 -0.000 0.000 0.194 47 E C 1.583 178.221 176.600 0.063 0.000 0.988 47 E CA 1.482 57.932 56.400 0.084 0.000 0.811 47 E CB -0.139 29.598 29.700 0.062 0.000 0.746 47 E HN 0.864 nan 8.360 nan 0.000 0.466 48 D N -1.109 119.325 120.400 0.058 0.000 2.328 48 D HA 0.057 4.696 4.640 -0.000 0.000 0.221 48 D C 0.766 177.094 176.300 0.047 0.000 1.072 48 D CA 0.119 54.142 54.000 0.039 0.000 0.850 48 D CB -0.641 40.177 40.800 0.029 0.000 0.922 48 D HN 0.082 nan 8.370 nan 0.000 0.516 49 G N 0.255 109.112 108.800 0.094 0.000 2.474 49 G HA2 0.324 4.284 3.960 -0.000 0.000 0.233 49 G HA3 0.324 4.284 3.960 -0.000 0.000 0.233 49 G C -0.168 174.769 174.900 0.062 0.000 1.278 49 G CA -0.185 45.015 45.100 0.167 0.000 0.861 49 G HN 0.117 nan 8.290 nan 0.000 0.567 50 V N 1.077 121.047 119.914 0.092 0.000 2.680 50 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 50 V C 0.679 176.815 176.094 0.071 0.000 1.052 50 V CA -0.036 62.282 62.300 0.030 0.000 0.908 50 V CB 1.725 33.595 31.823 0.077 0.000 1.001 50 V HN 1.165 nan 8.190 nan 0.000 0.431 51 G N 0.970 109.762 108.800 -0.013 0.000 2.660 51 G HA2 0.879 4.839 3.960 -0.000 0.000 0.294 51 G HA3 0.879 4.839 3.960 -0.000 0.000 0.294 51 G C -0.441 174.529 174.900 0.117 0.000 1.369 51 G CA -0.074 45.067 45.100 0.069 0.000 0.912 51 G HN 1.329 nan 8.290 nan 0.000 0.479 52 G N -1.106 107.824 108.800 0.217 0.000 2.351 52 G HA2 0.501 4.461 3.960 -0.000 0.000 0.279 52 G HA3 0.501 4.461 3.960 -0.000 0.000 0.279 52 G C -2.029 173.040 174.900 0.282 0.000 1.297 52 G CA -0.489 44.724 45.100 0.188 0.000 0.886 52 G HN 1.377 nan 8.290 nan 0.000 0.493 53 L N 0.906 122.219 121.223 0.149 0.000 2.264 53 L HA 0.644 4.984 4.340 -0.000 0.000 0.289 53 L C 0.461 177.347 176.870 0.027 0.000 1.044 53 L CA -0.745 54.165 54.840 0.118 0.000 0.807 53 L CB 0.759 42.870 42.059 0.086 0.000 1.192 53 L HN 0.692 nan 8.230 nan 0.000 0.425 54 W N 2.847 123.931 121.300 -0.360 0.000 3.114 54 W HA 0.096 4.755 4.660 -0.000 0.000 0.279 54 W C 0.160 176.547 176.519 -0.221 0.000 1.277 54 W CA 0.362 57.467 57.345 -0.399 0.000 1.630 54 W CB 0.458 29.412 29.460 -0.844 0.000 1.087 54 W HN 0.585 nan 8.180 nan 0.000 0.637 55 T N -0.615 113.936 114.554 -0.005 0.000 2.947 55 T HA 0.377 4.727 4.350 -0.000 0.000 0.337 55 T C 0.002 174.712 174.700 0.016 0.000 1.139 55 T CA -0.323 61.808 62.100 0.051 0.000 0.992 55 T CB 1.282 70.213 68.868 0.104 0.000 1.043 55 T HN -0.099 nan 8.240 nan 0.000 0.498 56 T N -0.682 113.873 114.554 0.001 0.000 2.926 56 T HA 0.464 4.813 4.350 -0.000 0.000 0.289 56 T C 0.767 175.498 174.700 0.052 0.000 1.054 56 T CA -0.440 61.667 62.100 0.011 0.000 1.015 56 T CB 1.705 70.557 68.868 -0.026 0.000 1.167 56 T HN 0.378 nan 8.240 nan 0.000 0.526 57 D N 0.375 120.840 120.400 0.108 0.000 2.224 57 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 57 D C 2.040 178.404 176.300 0.105 0.000 0.965 57 D CA 1.269 55.382 54.000 0.188 0.000 0.852 57 D CB -0.369 40.645 40.800 0.356 0.000 0.947 57 D HN 0.535 nan 8.370 nan 0.000 0.494 58 S N -0.937 114.796 115.700 0.054 0.000 2.453 58 S HA 0.157 4.627 4.470 -0.000 0.000 0.231 58 S C 2.098 176.701 174.600 0.003 0.000 1.005 58 S CA 0.665 58.875 58.200 0.018 0.000 0.949 58 S CB -0.690 62.501 63.200 -0.015 0.000 0.774 58 S HN 0.717 nan 8.310 nan 0.000 0.510 59 G N 0.225 109.026 108.800 0.002 0.000 2.179 59 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 59 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 59 G C -0.139 174.731 174.900 -0.050 0.000 0.977 59 G CA 0.348 45.445 45.100 -0.004 0.000 0.641 59 G HN 0.615 nan 8.290 nan 0.000 0.533 60 Q N 0.141 119.885 119.800 -0.093 0.000 2.345 60 Q HA 0.536 4.875 4.340 -0.000 0.000 0.268 60 Q C -2.745 173.086 176.000 -0.280 0.000 1.054 60 Q CA -2.257 53.442 55.803 -0.173 0.000 0.835 60 Q CB 1.628 30.274 28.738 -0.153 0.000 1.339 60 Q HN 0.143 nan 8.270 nan 0.000 0.447 61 P HA 0.078 nan 4.420 nan 0.000 0.266 61 P C -0.336 176.668 177.300 -0.494 0.000 1.195 61 P CA 0.288 62.935 63.100 -0.756 0.000 0.768 61 P CB 0.351 31.114 31.700 -1.561 0.000 0.838 62 I N 2.078 122.421 120.570 -0.378 0.000 2.241 62 I HA 0.278 4.448 4.170 -0.000 0.000 0.294 62 I C 0.728 176.654 176.117 -0.318 0.000 1.145 62 I CA -0.316 60.809 61.300 -0.292 0.000 1.261 62 I CB -0.120 37.755 38.000 -0.208 0.000 1.475 62 I HN 0.286 nan 8.210 nan 0.000 0.533 63 A N 7.207 129.818 122.820 -0.348 0.000 2.310 63 A HA 0.801 5.121 4.320 -0.000 0.000 0.299 63 A C -0.375 177.096 177.584 -0.188 0.000 1.147 63 A CA -0.379 51.522 52.037 -0.226 0.000 0.818 63 A CB 0.462 19.334 19.000 -0.213 0.000 1.096 63 A HN 0.622 nan 8.150 nan 0.000 0.495 64 I N 2.200 122.674 120.570 -0.161 0.000 2.382 64 I HA 0.341 4.510 4.170 -0.000 0.000 0.285 64 I C 0.066 176.096 176.117 -0.145 0.000 1.007 64 I CA -0.130 61.050 61.300 -0.199 0.000 1.142 64 I CB 1.592 39.415 38.000 -0.295 0.000 1.289 64 I HN 0.587 nan 8.210 nan 0.000 0.453 65 R N 5.233 125.664 120.500 -0.115 0.000 2.229 65 R HA 0.768 5.107 4.340 -0.000 0.000 0.332 65 R C -0.128 176.125 176.300 -0.080 0.000 0.989 65 R CA -0.841 55.212 56.100 -0.078 0.000 0.842 65 R CB 1.496 31.764 30.300 -0.053 0.000 1.119 65 R HN 0.910 nan 8.270 nan 0.000 0.456 66 G N 1.758 110.511 108.800 -0.078 0.000 2.885 66 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.685 66 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.685 66 G C 0.126 174.983 174.900 -0.072 0.000 1.216 66 G CA -0.661 44.408 45.100 -0.051 0.000 0.790 66 G HN 0.664 nan 8.290 nan 0.000 0.631 67 R N 0.605 121.099 120.500 -0.009 0.000 2.091 67 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 67 R C 2.252 178.558 176.300 0.009 0.000 1.136 67 R CA 2.361 58.490 56.100 0.049 0.000 0.959 67 R CB -0.133 30.254 30.300 0.145 0.000 0.856 67 R HN 0.648 nan 8.270 nan 0.000 0.437 68 E N 0.294 120.483 120.200 -0.018 0.000 2.072 68 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 68 E C 1.745 178.269 176.600 -0.126 0.000 0.985 68 E CA 1.247 57.602 56.400 -0.075 0.000 0.801 68 E CB 0.207 29.887 29.700 -0.034 0.000 0.750 68 E HN 0.103 nan 8.360 nan 0.000 0.452 69 K N 0.118 120.458 120.400 -0.100 0.000 2.148 69 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 69 K C 2.202 178.736 176.600 -0.110 0.000 1.050 69 K CA 0.728 56.954 56.287 -0.101 0.000 0.942 69 K CB -0.267 32.174 32.500 -0.098 0.000 0.724 69 K HN 0.275 nan 8.250 nan 0.000 0.446 70 L N 0.087 121.222 121.223 -0.147 0.000 2.046 70 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 70 L C 2.534 179.329 176.870 -0.125 0.000 1.077 70 L CA 1.545 56.305 54.840 -0.134 0.000 0.747 70 L CB -0.929 40.979 42.059 -0.252 0.000 0.896 70 L HN 0.272 nan 8.230 nan 0.000 0.432 71 G N -0.447 108.112 108.800 -0.401 0.000 2.440 71 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 71 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 71 G C 1.414 176.173 174.900 -0.235 0.000 1.154 71 G CA 0.695 45.376 45.100 -0.699 0.000 0.767 71 G HN 0.433 nan 8.290 nan 0.000 0.552 72 E N -0.579 119.533 120.200 -0.147 0.000 2.106 72 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 72 E C 2.123 178.743 176.600 0.034 0.000 0.984 72 E CA 1.002 57.373 56.400 -0.048 0.000 0.806 72 E CB -0.184 29.488 29.700 -0.046 0.000 0.750 72 E HN 0.691 nan 8.360 nan 0.000 0.458 73 H N 0.404 119.449 119.070 -0.041 0.000 2.462 73 H HA 0.096 4.652 4.556 -0.000 0.000 0.292 73 H C 1.832 177.260 175.328 0.166 0.000 1.049 73 H CA 1.224 57.290 56.048 0.029 0.000 1.334 73 H CB 0.041 29.775 29.762 -0.047 0.000 1.404 73 H HN 0.141 nan 8.280 nan 0.000 0.544 74 A N 0.126 122.968 122.820 0.037 0.000 1.972 74 A HA -0.116 4.203 4.320 -0.000 0.000 0.219 74 A C 2.535 180.131 177.584 0.020 0.000 1.169 74 A CA 1.576 53.632 52.037 0.032 0.000 0.635 74 A CB -0.871 18.186 19.000 0.094 0.000 0.810 74 A HN 0.334 nan 8.150 nan 0.000 0.446 75 V N -2.032 117.900 119.914 0.030 0.000 2.295 75 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 75 V C 2.191 178.307 176.094 0.036 0.000 1.049 75 V CA 1.905 64.224 62.300 0.032 0.000 1.024 75 V CB -1.118 30.725 31.823 0.033 0.000 0.648 75 V HN 0.887 nan 8.190 nan 0.000 0.447 76 W N 0.849 122.059 121.300 -0.150 0.000 2.355 76 W HA -0.203 4.457 4.660 -0.000 0.000 0.309 76 W C 2.756 179.165 176.519 -0.184 0.000 1.206 76 W CA 1.907 59.148 57.345 -0.173 0.000 1.284 76 W CB -0.298 29.047 29.460 -0.190 0.000 1.145 76 W HN 0.097 nan 8.180 nan 0.000 0.502 77 S N 0.699 116.393 115.700 -0.009 0.000 2.359 77 S HA -0.264 4.206 4.470 -0.000 0.000 0.223 77 S C 1.718 176.268 174.600 -0.084 0.000 1.039 77 S CA 1.780 59.949 58.200 -0.052 0.000 1.042 77 S CB -0.938 62.282 63.200 0.033 0.000 0.915 77 S HN 0.276 nan 8.310 nan 0.000 0.439 78 L N 1.783 122.974 121.223 -0.053 0.000 2.131 78 L HA -0.086 4.253 4.340 -0.000 0.000 0.210 78 L C 2.372 179.186 176.870 -0.094 0.000 1.092 78 L CA 1.793 56.615 54.840 -0.030 0.000 0.759 78 L CB -0.908 41.149 42.059 -0.004 0.000 0.903 78 L HN 0.399 nan 8.230 nan 0.000 0.435 79 Q N -1.871 117.815 119.800 -0.190 0.000 2.083 79 Q HA -0.193 4.147 4.340 -0.000 0.000 0.198 79 Q C 2.324 178.115 176.000 -0.348 0.000 0.969 79 Q CA 2.072 57.732 55.803 -0.239 0.000 0.838 79 Q CB -0.102 28.483 28.738 -0.256 0.000 0.900 79 Q HN 0.593 nan 8.270 nan 0.000 0.436 80 C N -0.334 118.595 119.300 -0.619 0.000 2.467 80 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 80 C C 0.503 175.023 174.990 -0.783 0.000 1.347 80 C CA 0.030 58.549 59.018 -0.832 0.000 1.748 80 C CB -0.480 26.373 27.740 -1.478 0.000 1.977 80 C HN 0.394 nan 8.230 nan 0.000 0.501 81 F N 0.818 120.672 119.950 -0.160 0.000 2.622 81 F HA 0.297 4.824 4.527 -0.000 0.000 0.338 81 F C -1.625 174.182 175.800 0.012 0.000 1.334 81 F CA -1.605 56.374 58.000 -0.035 0.000 1.179 81 F CB 0.416 39.340 39.000 -0.126 0.000 1.471 81 F HN 0.022 nan 8.300 nan 0.000 0.576 82 P HA -0.118 nan 4.420 nan 0.000 0.223 82 P C 0.435 177.791 177.300 0.094 0.000 1.151 82 P CA 1.407 64.549 63.100 0.070 0.000 0.787 82 P CB 0.239 31.952 31.700 0.021 0.000 0.788 83 D N -3.493 116.985 120.400 0.129 0.000 2.599 83 D HA -0.037 4.603 4.640 -0.000 0.000 0.249 83 D C -0.076 176.272 176.300 0.079 0.000 1.313 83 D CA -0.868 53.181 54.000 0.081 0.000 0.815 83 D CB -1.111 39.716 40.800 0.046 0.000 1.077 83 D HN 0.153 nan 8.370 nan 0.000 0.492 84 W N 2.453 123.709 121.300 -0.074 0.000 2.295 84 W HA 0.282 4.942 4.660 -0.000 0.000 0.335 84 W C -0.721 175.621 176.519 -0.295 0.000 1.351 84 W CA 0.116 57.334 57.345 -0.212 0.000 1.273 84 W CB 0.962 30.238 29.460 -0.308 0.000 1.214 84 W HN -0.110 nan 8.180 nan 0.000 0.563 85 V N 4.495 123.879 119.914 -0.884 0.000 2.789 85 V HA 0.543 4.662 4.120 -0.000 0.000 0.311 85 V C -1.229 174.334 176.094 -0.884 0.000 1.073 85 V CA -1.471 60.435 62.300 -0.656 0.000 0.921 85 V CB 1.037 32.659 31.823 -0.336 0.000 1.009 85 V HN 0.534 nan 8.190 nan 0.000 0.426 86 W N 2.325 123.438 121.300 -0.312 0.000 2.376 86 W HA 0.767 5.427 4.660 -0.000 0.000 0.322 86 W C 0.594 177.020 176.519 -0.156 0.000 1.160 86 W CA 0.122 57.338 57.345 -0.215 0.000 1.218 86 W CB 1.897 31.301 29.460 -0.093 0.000 1.205 86 W HN 0.970 nan 8.180 nan 0.000 0.559 87 T N -2.042 112.591 114.554 0.133 0.000 2.812 87 T HA 0.343 4.692 4.350 -0.000 0.000 0.294 87 T C -0.496 174.262 174.700 0.096 0.000 1.159 87 T CA -0.816 61.327 62.100 0.072 0.000 1.008 87 T CB 1.497 70.367 68.868 0.003 0.000 1.289 87 T HN 0.381 nan 8.240 nan 0.000 0.514 88 D N -0.093 120.347 120.400 0.067 0.000 2.708 88 D HA -0.118 4.521 4.640 -0.000 0.000 0.236 88 D C -0.513 175.840 176.300 0.088 0.000 1.146 88 D CA 0.645 54.685 54.000 0.066 0.000 0.662 88 D CB -1.534 39.299 40.800 0.055 0.000 1.059 88 D HN 0.696 nan 8.370 nan 0.000 0.428 89 I N 0.804 121.418 120.570 0.073 0.000 2.396 89 I HA 0.056 4.226 4.170 -0.000 0.000 0.289 89 I C 0.795 176.926 176.117 0.024 0.000 1.056 89 I CA 0.190 61.524 61.300 0.056 0.000 1.365 89 I CB 0.656 38.651 38.000 -0.009 0.000 1.407 89 I HN -0.129 nan 8.210 nan 0.000 0.509 90 Q N 7.122 126.931 119.800 0.015 0.000 2.339 90 Q HA 0.532 4.872 4.340 -0.000 0.000 0.268 90 Q C -0.898 174.937 176.000 -0.274 0.000 1.027 90 Q CA -0.552 55.161 55.803 -0.150 0.000 0.759 90 Q CB 2.563 31.206 28.738 -0.158 0.000 1.244 90 Q HN 0.582 nan 8.270 nan 0.000 0.464 91 I N 2.789 123.192 120.570 -0.279 0.000 2.365 91 I HA 0.270 4.439 4.170 -0.000 0.000 0.291 91 I C -0.676 175.230 176.117 -0.353 0.000 1.004 91 I CA -0.362 60.844 61.300 -0.157 0.000 1.311 91 I CB 0.485 38.476 38.000 -0.015 0.000 1.401 91 I HN 0.433 nan 8.210 nan 0.000 0.491 92 F N 4.497 124.600 119.950 0.255 0.000 2.375 92 F HA 0.364 4.891 4.527 -0.000 0.000 0.361 92 F C 0.565 176.466 175.800 0.170 0.000 1.117 92 F CA -0.777 57.342 58.000 0.197 0.000 1.037 92 F CB 0.760 39.872 39.000 0.187 0.000 1.192 92 F HN 0.443 nan 8.300 nan 0.000 0.452 93 E N 1.121 121.421 120.200 0.167 0.000 2.392 93 E HA 0.409 4.759 4.350 -0.000 0.000 0.259 93 E C 0.242 176.785 176.600 -0.095 0.000 1.108 93 E CA -0.335 55.964 56.400 -0.169 0.000 0.916 93 E CB 0.994 30.623 29.700 -0.120 0.000 0.989 93 E HN 0.635 nan 8.360 nan 0.000 0.432 94 T N -2.351 112.066 114.554 -0.228 0.000 2.831 94 T HA 0.040 4.390 4.350 -0.000 0.000 0.287 94 T C 0.901 175.538 174.700 -0.106 0.000 1.070 94 T CA -0.809 61.225 62.100 -0.109 0.000 1.010 94 T CB 1.398 70.216 68.868 -0.084 0.000 1.264 94 T HN 0.503 nan 8.240 nan 0.000 0.532 95 Q N 0.487 120.243 119.800 -0.074 0.000 2.291 95 Q HA -0.073 4.266 4.340 -0.000 0.000 0.206 95 Q C 0.061 176.047 176.000 -0.024 0.000 0.976 95 Q CA 1.250 57.024 55.803 -0.048 0.000 0.875 95 Q CB -0.632 28.081 28.738 -0.042 0.000 0.927 95 Q HN 0.725 nan 8.270 nan 0.000 0.450 96 D N 1.866 122.263 120.400 -0.004 0.000 2.274 96 D HA 0.178 4.817 4.640 -0.000 0.000 0.239 96 D C -1.978 174.335 176.300 0.023 0.000 1.104 96 D CA -2.580 51.459 54.000 0.066 0.000 0.840 96 D CB 1.754 42.670 40.800 0.193 0.000 1.100 96 D HN -0.127 nan 8.370 nan 0.000 0.477 97 P HA 0.004 nan 4.420 nan 0.000 0.226 97 P C 0.269 177.621 177.300 0.086 0.000 1.153 97 P CA 0.513 63.610 63.100 -0.004 0.000 0.777 97 P CB 0.334 32.049 31.700 0.025 0.000 0.794 98 N N -2.050 116.752 118.700 0.171 0.000 2.268 98 N HA 0.017 4.756 4.740 -0.000 0.000 0.204 98 N C -0.582 175.197 175.510 0.448 0.000 1.124 98 N CA 0.176 53.411 53.050 0.309 0.000 0.838 98 N CB 0.066 38.696 38.487 0.237 0.000 0.994 98 N HN 0.197 nan 8.380 nan 0.000 0.489 99 W N 0.767 122.149 121.300 0.137 0.000 2.715 99 W HA 0.420 5.080 4.660 -0.000 0.000 0.331 99 W C -1.727 174.776 176.519 -0.025 0.000 1.031 99 W CA -1.136 56.289 57.345 0.132 0.000 1.237 99 W CB 0.383 29.874 29.460 0.053 0.000 1.378 99 W HN -0.261 nan 8.180 nan 0.000 0.454 100 F N 3.632 123.893 119.950 0.519 0.000 2.561 100 F HA 0.528 5.054 4.527 -0.000 0.000 0.321 100 F C -0.659 175.304 175.800 0.271 0.000 1.065 100 F CA -0.756 57.473 58.000 0.382 0.000 0.934 100 F CB 1.362 40.541 39.000 0.298 0.000 1.215 100 F HN 0.084 nan 8.300 nan 0.000 0.471 101 W N 1.298 122.926 121.300 0.547 0.000 2.689 101 W HA 0.788 5.447 4.660 -0.000 0.000 0.340 101 W C -1.362 175.497 176.519 0.567 0.000 1.060 101 W CA -0.847 56.784 57.345 0.476 0.000 1.218 101 W CB 1.819 31.424 29.460 0.242 0.000 1.410 101 W HN 0.123 nan 8.180 nan 0.000 0.528 102 V N 1.777 122.126 119.914 0.725 0.000 2.588 102 V HA 0.306 4.425 4.120 -0.000 0.000 0.304 102 V C -0.612 175.824 176.094 0.570 0.000 1.042 102 V CA -1.245 61.399 62.300 0.573 0.000 0.877 102 V CB 1.629 33.690 31.823 0.396 0.000 0.996 102 V HN 0.538 nan 8.190 nan 0.000 0.425 103 E N 3.638 124.172 120.200 0.557 0.000 2.175 103 E HA 0.684 5.034 4.350 -0.000 0.000 0.278 103 E C -0.720 176.114 176.600 0.389 0.000 0.969 103 E CA -0.353 56.341 56.400 0.490 0.000 0.796 103 E CB 1.564 31.579 29.700 0.524 0.000 1.104 103 E HN 0.988 nan 8.360 nan 0.000 0.395 104 C N 2.292 121.854 119.300 0.437 0.000 3.320 104 C HA 0.694 5.154 4.460 -0.000 0.000 0.335 104 C C -1.197 174.073 174.990 0.467 0.000 1.430 104 C CA -1.165 58.071 59.018 0.364 0.000 1.271 104 C CB 1.327 29.237 27.740 0.284 0.000 1.609 104 C HN 0.672 nan 8.230 nan 0.000 0.457 105 R N 0.611 121.321 120.500 0.350 0.000 2.643 105 R HA 0.835 5.175 4.340 -0.000 0.000 0.272 105 R C 0.044 176.591 176.300 0.411 0.000 0.995 105 R CA -0.076 56.245 56.100 0.367 0.000 1.032 105 R CB 1.383 31.758 30.300 0.124 0.000 1.126 105 R HN 1.354 nan 8.270 nan 0.000 0.505 106 G N 0.152 109.166 108.800 0.356 0.000 2.701 106 G HA2 0.568 4.528 3.960 -0.000 0.000 0.300 106 G HA3 0.568 4.528 3.960 -0.000 0.000 0.300 106 G C -1.226 173.208 174.900 -0.775 0.000 1.410 106 G CA -0.539 44.382 45.100 -0.298 0.000 1.014 106 G HN 0.570 nan 8.290 nan 0.000 0.509 107 E N 0.432 119.754 120.200 -1.463 0.000 2.412 107 E HA 0.811 5.160 4.350 -0.000 0.000 0.279 107 E C -0.319 175.727 176.600 -0.923 0.000 0.984 107 E CA -1.057 54.732 56.400 -1.018 0.000 0.788 107 E CB 2.207 31.670 29.700 -0.396 0.000 1.277 107 E HN 1.382 nan 8.360 nan 0.000 0.455 108 G N -0.041 108.650 108.800 -0.182 0.000 2.322 108 G HA2 0.509 4.469 3.960 -0.000 0.000 0.295 108 G HA3 0.509 4.469 3.960 -0.000 0.000 0.295 108 G C -1.257 173.811 174.900 0.280 0.000 1.369 108 G CA -0.491 44.678 45.100 0.115 0.000 0.821 108 G HN 0.786 nan 8.290 nan 0.000 0.536 109 A N -0.454 122.494 122.820 0.213 0.000 2.498 109 A HA 0.544 4.864 4.320 -0.000 0.000 0.239 109 A C 0.148 177.874 177.584 0.237 0.000 1.068 109 A CA 0.235 52.378 52.037 0.176 0.000 0.766 109 A CB 0.180 19.233 19.000 0.090 0.000 1.003 109 A HN 1.433 nan 8.150 nan 0.000 0.497 110 I N 2.780 123.424 120.570 0.124 0.000 2.404 110 I HA 0.537 4.707 4.170 -0.000 0.000 0.293 110 I C -1.037 174.973 176.117 -0.178 0.000 0.992 110 I CA -0.643 60.601 61.300 -0.093 0.000 1.149 110 I CB 1.660 39.541 38.000 -0.199 0.000 1.315 110 I HN 0.294 nan 8.210 nan 0.000 0.446 111 V N 8.052 127.830 119.914 -0.227 0.000 2.467 111 V HA 0.354 4.474 4.120 -0.000 0.000 0.260 111 V C -0.395 175.734 176.094 0.057 0.000 0.963 111 V CA -0.418 61.835 62.300 -0.079 0.000 0.856 111 V CB 0.086 31.856 31.823 -0.088 0.000 1.087 111 V HN 0.526 nan 8.190 nan 0.000 0.467 112 F N 2.501 122.354 119.950 -0.163 0.000 2.425 112 F HA 0.527 5.054 4.527 -0.000 0.000 0.331 112 F C -1.817 174.010 175.800 0.045 0.000 1.085 112 F CA -2.741 55.215 58.000 -0.074 0.000 1.028 112 F CB 2.179 41.207 39.000 0.046 0.000 1.177 112 F HN 0.231 nan 8.300 nan 0.000 0.487 113 P HA 0.087 nan 4.420 nan 0.000 0.262 113 P C 0.355 177.703 177.300 0.080 0.000 1.199 113 P CA 0.852 64.007 63.100 0.091 0.000 0.763 113 P CB 0.370 32.093 31.700 0.039 0.000 0.790 114 G N 1.426 110.215 108.800 -0.018 0.000 2.159 114 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.256 114 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.256 114 G C -0.368 174.282 174.900 -0.416 0.000 0.977 114 G CA -0.302 44.680 45.100 -0.197 0.000 0.652 114 G HN 0.475 nan 8.290 nan 0.000 0.531 115 Y N 0.305 120.646 120.300 0.069 0.000 2.499 115 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 115 Y C -1.904 174.011 175.900 0.025 0.000 0.987 115 Y CA -2.238 55.892 58.100 0.051 0.000 1.044 115 Y CB 1.927 40.426 38.460 0.066 0.000 1.245 115 Y HN -0.004 nan 8.280 nan 0.000 0.461 116 P HA 0.088 nan 4.420 nan 0.000 0.269 116 P C -0.527 176.819 177.300 0.077 0.000 1.209 116 P CA -0.420 62.737 63.100 0.095 0.000 0.776 116 P CB 0.847 32.593 31.700 0.076 0.000 0.876 117 R N 0.887 121.415 120.500 0.046 0.000 2.640 117 R HA 0.397 4.736 4.340 -0.000 0.000 0.270 117 R C 0.376 176.691 176.300 0.025 0.000 1.024 117 R CA 0.600 56.714 56.100 0.024 0.000 1.085 117 R CB -0.140 30.172 30.300 0.019 0.000 0.963 117 R HN 0.777 nan 8.270 nan 0.000 0.426 118 G N 1.503 110.313 108.800 0.016 0.000 2.766 118 G HA2 0.264 4.223 3.960 -0.000 0.000 0.288 118 G HA3 0.264 4.223 3.960 -0.000 0.000 0.288 118 G C -1.817 173.129 174.900 0.076 0.000 1.408 118 G CA -0.537 44.586 45.100 0.038 0.000 0.852 118 G HN 0.485 nan 8.290 nan 0.000 0.487 119 Q N -0.372 119.488 119.800 0.101 0.000 2.348 119 Q HA 0.538 4.878 4.340 -0.000 0.000 0.265 119 Q C -1.896 174.235 176.000 0.218 0.000 0.998 119 Q CA -0.796 55.087 55.803 0.134 0.000 0.831 119 Q CB 1.166 29.954 28.738 0.082 0.000 1.251 119 Q HN 0.520 nan 8.270 nan 0.000 0.456 120 Y N 4.792 125.179 120.300 0.145 0.000 2.331 120 Y HA 0.606 5.155 4.550 -0.000 0.000 0.338 120 Y C -1.156 174.886 175.900 0.237 0.000 0.992 120 Y CA -1.052 57.167 58.100 0.200 0.000 1.121 120 Y CB 0.763 39.401 38.460 0.297 0.000 1.184 120 Y HN 0.737 nan 8.280 nan 0.000 0.469 121 R N 4.592 125.077 120.500 -0.025 0.000 2.744 121 R HA 0.714 5.054 4.340 -0.000 0.000 0.279 121 R C -1.850 174.347 176.300 -0.170 0.000 0.977 121 R CA -0.980 55.013 56.100 -0.178 0.000 0.906 121 R CB 2.053 32.311 30.300 -0.071 0.000 1.197 121 R HN 0.791 nan 8.270 nan 0.000 0.463 122 N N -0.653 117.996 118.700 -0.085 0.000 2.934 122 N HA 0.184 4.923 4.740 -0.000 0.000 0.253 122 N C -1.951 173.578 175.510 0.032 0.000 1.466 122 N CA -0.847 52.127 53.050 -0.126 0.000 0.858 122 N CB 2.412 40.631 38.487 -0.446 0.000 1.459 122 N HN 0.736 nan 8.380 nan 0.000 0.532 123 H N 1.156 120.085 119.070 -0.235 0.000 2.551 123 H HA 0.409 4.965 4.556 -0.000 0.000 0.321 123 H C -1.351 173.883 175.328 -0.158 0.000 1.028 123 H CA -0.570 55.462 56.048 -0.027 0.000 1.215 123 H CB 0.528 30.289 29.762 -0.002 0.000 1.414 123 H HN 0.276 nan 8.280 nan 0.000 0.480 124 F N 4.836 125.032 119.950 0.410 0.000 2.508 124 F HA 0.351 4.878 4.527 -0.000 0.000 0.325 124 F C -0.532 175.385 175.800 0.194 0.000 1.090 124 F CA -0.856 57.285 58.000 0.235 0.000 0.945 124 F CB 1.616 40.785 39.000 0.281 0.000 1.156 124 F HN 0.320 nan 8.300 nan 0.000 0.463 125 L N 3.953 125.353 121.223 0.294 0.000 2.296 125 L HA 0.471 4.811 4.340 -0.000 0.000 0.286 125 L C -0.501 176.556 176.870 0.312 0.000 1.023 125 L CA -0.639 54.405 54.840 0.341 0.000 0.812 125 L CB 1.163 43.377 42.059 0.258 0.000 1.223 125 L HN 0.564 nan 8.230 nan 0.000 0.421 126 H N 1.474 120.748 119.070 0.340 0.000 2.469 126 H HA 0.303 4.858 4.556 -0.000 0.000 0.342 126 H C -0.744 174.498 175.328 -0.142 0.000 1.115 126 H CA -0.396 55.661 56.048 0.016 0.000 1.204 126 H CB 2.553 32.168 29.762 -0.245 0.000 1.492 126 H HN 0.460 nan 8.280 nan 0.000 0.499 127 S N 3.528 118.966 115.700 -0.436 0.000 2.437 127 S HA 0.479 4.948 4.470 -0.000 0.000 0.305 127 S C -1.136 172.951 174.600 -0.855 0.000 1.109 127 S CA -0.637 57.026 58.200 -0.894 0.000 1.099 127 S CB -0.156 62.417 63.200 -1.045 0.000 1.004 127 S HN 0.375 nan 8.310 nan 0.000 0.475 128 F N 4.122 123.849 119.950 -0.373 0.000 2.427 128 F HA 0.542 5.069 4.527 -0.000 0.000 0.348 128 F C 0.689 176.282 175.800 -0.344 0.000 1.125 128 F CA -0.819 56.947 58.000 -0.389 0.000 0.989 128 F CB 1.585 40.417 39.000 -0.280 0.000 1.165 128 F HN 0.334 nan 8.300 nan 0.000 0.442 129 R N 3.002 123.229 120.500 -0.454 0.000 2.514 129 R HA 0.649 4.989 4.340 -0.000 0.000 0.301 129 R C -1.372 174.736 176.300 -0.319 0.000 0.962 129 R CA -0.763 55.096 56.100 -0.402 0.000 0.882 129 R CB 1.786 31.649 30.300 -0.727 0.000 1.143 129 R HN 0.480 nan 8.270 nan 0.000 0.452 130 F N 0.429 120.325 119.950 -0.091 0.000 2.541 130 F HA 0.423 4.950 4.527 -0.000 0.000 0.331 130 F C 0.304 176.087 175.800 -0.029 0.000 1.057 130 F CA -0.576 57.398 58.000 -0.044 0.000 0.975 130 F CB 2.020 41.034 39.000 0.023 0.000 1.246 130 F HN 0.383 nan 8.300 nan 0.000 0.484 131 E N 1.143 121.452 120.200 0.182 0.000 2.343 131 E HA 0.189 4.539 4.350 -0.000 0.000 0.286 131 E C -1.198 175.471 176.600 0.114 0.000 0.915 131 E CA -0.639 55.827 56.400 0.110 0.000 0.784 131 E CB 0.928 30.655 29.700 0.045 0.000 1.251 131 E HN 0.725 nan 8.360 nan 0.000 0.407 132 N N 2.902 121.655 118.700 0.088 0.000 2.716 132 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 132 N C 0.667 176.227 175.510 0.083 0.000 1.033 132 N CA 1.533 54.617 53.050 0.057 0.000 0.727 132 N CB -1.465 37.047 38.487 0.042 0.000 0.950 132 N HN 1.008 nan 8.380 nan 0.000 0.541 133 G N -1.632 107.261 108.800 0.154 0.000 2.166 133 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 133 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 133 G C 0.065 175.220 174.900 0.426 0.000 0.986 133 G CA 0.927 46.198 45.100 0.286 0.000 0.683 133 G HN 0.488 nan 8.290 nan 0.000 0.527 134 L N -0.556 120.850 121.223 0.306 0.000 2.286 134 L HA 0.653 4.993 4.340 -0.000 0.000 0.265 134 L C 0.820 177.613 176.870 -0.129 0.000 1.012 134 L CA -1.559 53.369 54.840 0.147 0.000 0.818 134 L CB 1.590 43.692 42.059 0.072 0.000 1.337 134 L HN -0.014 nan 8.230 nan 0.000 0.438 135 I N 1.490 121.747 120.570 -0.521 0.000 2.379 135 I HA 0.031 4.201 4.170 -0.000 0.000 0.290 135 I C 0.744 176.631 176.117 -0.383 0.000 1.063 135 I CA 0.063 60.825 61.300 -0.897 0.000 1.351 135 I CB 0.915 38.105 38.000 -1.350 0.000 1.410 135 I HN 0.561 nan 8.210 nan 0.000 0.505 136 K N 5.391 125.613 120.400 -0.297 0.000 2.166 136 K HA 0.133 4.453 4.320 -0.000 0.000 0.201 136 K C 0.346 176.904 176.600 -0.069 0.000 1.052 136 K CA 1.073 57.300 56.287 -0.099 0.000 0.969 136 K CB 0.377 32.814 32.500 -0.105 0.000 0.761 136 K HN 0.620 nan 8.250 nan 0.000 0.459 137 E N 0.760 120.834 120.200 -0.210 0.000 2.287 137 E HA 0.101 4.451 4.350 -0.000 0.000 0.274 137 E C -1.692 174.705 176.600 -0.339 0.000 0.896 137 E CA -0.590 55.687 56.400 -0.205 0.000 0.788 137 E CB 0.994 30.519 29.700 -0.291 0.000 1.244 137 E HN 0.093 nan 8.360 nan 0.000 0.408 138 Q N 4.557 124.236 119.800 -0.202 0.000 2.316 138 Q HA 0.442 4.782 4.340 -0.000 0.000 0.264 138 Q C -1.326 174.398 176.000 -0.460 0.000 0.987 138 Q CA -0.440 55.103 55.803 -0.433 0.000 0.852 138 Q CB 1.364 29.947 28.738 -0.259 0.000 1.287 138 Q HN 0.623 nan 8.270 nan 0.000 0.448 139 R N 2.424 122.538 120.500 -0.644 0.000 2.628 139 R HA 0.425 4.764 4.340 -0.000 0.000 0.288 139 R C -1.012 175.028 176.300 -0.434 0.000 0.980 139 R CA -0.653 55.025 56.100 -0.704 0.000 0.891 139 R CB 2.192 31.736 30.300 -1.260 0.000 1.188 139 R HN 0.564 nan 8.270 nan 0.000 0.450 140 E N 2.239 122.244 120.200 -0.324 0.000 2.183 140 E HA 0.418 4.768 4.350 -0.000 0.000 0.271 140 E C -1.422 174.979 176.600 -0.332 0.000 0.919 140 E CA -0.553 55.710 56.400 -0.228 0.000 0.781 140 E CB 1.057 30.774 29.700 0.028 0.000 1.140 140 E HN 0.290 nan 8.360 nan 0.000 0.402 141 F N 4.354 124.347 119.950 0.071 0.000 2.536 141 F HA 0.409 4.936 4.527 -0.000 0.000 0.322 141 F C -0.234 175.579 175.800 0.022 0.000 1.144 141 F CA -0.838 57.220 58.000 0.097 0.000 0.924 141 F CB 1.218 40.278 39.000 0.101 0.000 1.181 141 F HN 0.386 nan 8.300 nan 0.000 0.438 142 M N 0.714 120.376 119.600 0.103 0.000 2.948 142 M HA 0.551 5.030 4.480 -0.000 0.000 0.278 142 M C -1.418 174.836 176.300 -0.076 0.000 1.293 142 M CA -0.945 54.275 55.300 -0.133 0.000 0.777 142 M CB 0.828 33.155 32.600 -0.455 0.000 1.713 142 M HN 0.184 nan 8.290 nan 0.000 0.444 143 N N 0.899 119.520 118.700 -0.132 0.000 2.469 143 N HA 0.454 5.194 4.740 -0.000 0.000 0.239 143 N C -2.240 173.190 175.510 -0.133 0.000 1.053 143 N CA -2.027 50.968 53.050 -0.091 0.000 0.937 143 N CB 0.787 39.231 38.487 -0.071 0.000 1.163 143 N HN 0.407 nan 8.380 nan 0.000 0.509 144 P HA -0.062 nan 4.420 nan 0.000 0.219 144 P C 1.062 177.869 177.300 -0.823 0.000 1.146 144 P CA 0.781 63.615 63.100 -0.443 0.000 0.808 144 P CB 0.206 31.653 31.700 -0.421 0.000 0.779 145 C N -0.276 118.713 119.300 -0.517 0.000 2.411 145 C HA -0.110 4.350 4.460 -0.000 0.000 0.279 145 C C 2.515 177.428 174.990 -0.128 0.000 1.288 145 C CA 0.836 59.680 59.018 -0.289 0.000 1.764 145 C CB -1.486 26.256 27.740 0.004 0.000 1.974 145 C HN 0.300 nan 8.230 nan 0.000 0.498 146 E N 0.290 120.448 120.200 -0.071 0.000 2.152 146 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 146 E C 2.077 178.760 176.600 0.139 0.000 0.983 146 E CA 0.769 57.216 56.400 0.078 0.000 0.818 146 E CB -0.519 29.250 29.700 0.114 0.000 0.758 146 E HN 0.744 nan 8.360 nan 0.000 0.467 147 Q N -0.277 119.513 119.800 -0.016 0.000 2.079 147 Q HA -0.132 4.207 4.340 -0.000 0.000 0.200 147 Q C 1.871 177.757 176.000 -0.191 0.000 0.974 147 Q CA 0.912 56.527 55.803 -0.312 0.000 0.840 147 Q CB -0.049 28.401 28.738 -0.479 0.000 0.898 147 Q HN 0.094 nan 8.270 nan 0.000 0.430 148 F N 0.817 120.712 119.950 -0.092 0.000 2.063 148 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 148 F C 2.427 178.188 175.800 -0.065 0.000 1.109 148 F CA 1.574 59.522 58.000 -0.087 0.000 1.212 148 F CB -0.986 37.999 39.000 -0.026 0.000 0.973 148 F HN 0.084 nan 8.300 nan 0.000 0.480 149 R N 0.300 120.907 120.500 0.177 0.000 2.103 149 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 149 R C 2.451 178.799 176.300 0.080 0.000 1.142 149 R CA 1.881 58.054 56.100 0.121 0.000 0.960 149 R CB -0.595 29.774 30.300 0.114 0.000 0.858 149 R HN 0.438 nan 8.270 nan 0.000 0.439 150 S N -0.025 115.710 115.700 0.059 0.000 2.447 150 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 150 S C 1.671 176.249 174.600 -0.037 0.000 1.006 150 S CA 0.797 59.023 58.200 0.044 0.000 0.957 150 S CB -0.017 63.238 63.200 0.092 0.000 0.773 150 S HN 0.267 nan 8.310 nan 0.000 0.507 151 L N 0.690 121.860 121.223 -0.089 0.000 2.640 151 L HA 0.392 4.732 4.340 -0.000 0.000 0.230 151 L C 1.679 178.575 176.870 0.043 0.000 1.123 151 L CA 0.280 55.047 54.840 -0.122 0.000 0.900 151 L CB -0.138 41.670 42.059 -0.417 0.000 1.146 151 L HN 0.554 nan 8.230 nan 0.000 0.484 152 G N 1.092 109.927 108.800 0.058 0.000 2.143 152 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 152 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 152 G C 0.220 175.174 174.900 0.090 0.000 0.991 152 G CA -0.165 44.985 45.100 0.084 0.000 0.689 152 G HN 0.291 nan 8.290 nan 0.000 0.522 153 I N 1.140 121.758 120.570 0.080 0.000 2.441 153 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 153 I C 1.031 177.162 176.117 0.024 0.000 1.049 153 I CA -0.446 60.879 61.300 0.040 0.000 1.381 153 I CB 1.106 39.088 38.000 -0.031 0.000 1.409 153 I HN 0.210 nan 8.210 nan 0.000 0.523 154 E N 6.162 126.357 120.200 -0.009 0.000 2.415 154 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 154 E C -1.206 175.378 176.600 -0.027 0.000 0.995 154 E CA -0.256 56.143 56.400 -0.002 0.000 0.915 154 E CB 0.902 30.596 29.700 -0.010 0.000 0.951 154 E HN 0.334 nan 8.360 nan 0.000 0.449 155 V N 7.723 127.665 119.914 0.048 0.000 2.370 155 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 155 V C -1.686 174.445 176.094 0.062 0.000 1.029 155 V CA -1.469 60.889 62.300 0.097 0.000 0.870 155 V CB 1.011 32.949 31.823 0.192 0.000 0.984 155 V HN 0.740 nan 8.190 nan 0.000 0.451 156 P HA 0.299 nan 4.420 nan 0.000 0.272 156 P C -0.617 176.714 177.300 0.052 0.000 1.230 156 P CA -0.403 62.719 63.100 0.037 0.000 0.788 156 P CB 1.045 32.759 31.700 0.024 0.000 0.949 157 E N 0.329 120.552 120.200 0.040 0.000 2.156 157 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 157 E C -0.580 176.040 176.600 0.033 0.000 0.965 157 E CA -1.039 55.384 56.400 0.039 0.000 0.789 157 E CB 1.655 31.375 29.700 0.032 0.000 1.098 157 E HN 0.149 nan 8.360 nan 0.000 0.397 158 V N 4.056 123.991 119.914 0.035 0.000 2.488 158 V HA 0.126 4.246 4.120 -0.000 0.000 0.277 158 V C 0.315 176.424 176.094 0.024 0.000 1.046 158 V CA -0.290 62.028 62.300 0.029 0.000 0.986 158 V CB 0.491 32.332 31.823 0.030 0.000 0.989 158 V HN 0.581 nan 8.190 nan 0.000 0.475 159 R N 4.934 125.446 120.500 0.020 0.000 2.265 159 R HA 0.474 4.813 4.340 -0.000 0.000 0.314 159 R C -0.123 176.186 176.300 0.015 0.000 1.053 159 R CA -0.302 55.808 56.100 0.016 0.000 0.931 159 R CB 0.742 31.050 30.300 0.014 0.000 1.024 159 R HN 0.557 nan 8.270 nan 0.000 0.457 160 R N 2.681 123.190 120.500 0.014 0.000 2.790 160 R HA 0.067 4.407 4.340 -0.000 0.000 0.274 160 R C -0.310 175.996 176.300 0.009 0.000 1.334 160 R CA -0.434 55.673 56.100 0.011 0.000 1.543 160 R CB 0.621 30.928 30.300 0.012 0.000 1.154 160 R HN 0.643 nan 8.270 nan 0.000 0.601 161 D N 1.411 121.817 120.400 0.009 0.000 2.127 161 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 161 D C 1.845 178.149 176.300 0.006 0.000 1.000 161 D CA 1.875 55.879 54.000 0.008 0.000 0.839 161 D CB 0.030 40.834 40.800 0.007 0.000 0.955 161 D HN 0.641 nan 8.370 nan 0.000 0.446 162 G N -0.580 108.223 108.800 0.006 0.000 3.088 162 G HA2 0.056 4.016 3.960 -0.000 0.000 0.212 162 G HA3 0.056 4.016 3.960 -0.000 0.000 0.212 162 G C 0.329 175.231 174.900 0.004 0.000 1.173 162 G CA -0.373 44.729 45.100 0.004 0.000 0.779 162 G HN 0.138 nan 8.290 nan 0.000 0.540 163 L N 2.537 123.763 121.223 0.005 0.000 2.534 163 L HA 0.332 4.671 4.340 -0.000 0.000 0.271 163 L C -1.555 175.318 176.870 0.004 0.000 1.178 163 L CA -1.825 53.018 54.840 0.005 0.000 0.907 163 L CB 0.296 42.358 42.059 0.006 0.000 1.164 163 L HN -0.036 nan 8.230 nan 0.000 0.482 164 P HA 0.482 nan 4.420 nan 0.000 0.275 164 P C -1.158 176.144 177.300 0.003 0.000 1.266 164 P CA -0.613 62.489 63.100 0.003 0.000 0.793 164 P CB 0.933 32.633 31.700 0.001 0.000 1.074 165 S N 0.000 115.702 115.700 0.003 0.000 2.498 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 165 S CA 0.000 58.202 58.200 0.003 0.000 1.107 165 S CB 0.000 63.203 63.200 0.004 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517