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 3dzl_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 -0.001 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 -0.945 113.609 114.554 -0.000 0.000 2.876 10 T HA 0.738 5.088 4.350 -0.000 0.000 0.289 10 T C 1.436 176.136 174.700 0.000 0.000 1.014 10 T CA 0.284 62.384 62.100 -0.000 0.000 0.986 10 T CB 0.890 69.758 68.868 0.000 0.000 1.021 10 T HN 1.530 nan 8.240 nan 0.000 0.458 11 S N 0.915 116.614 115.700 -0.000 0.000 2.402 11 S HA -0.009 4.460 4.470 -0.000 0.000 0.229 11 S C 2.031 176.631 174.600 -0.000 0.000 1.021 11 S CA 2.016 60.216 58.200 -0.001 0.000 0.974 11 S CB -0.565 62.635 63.200 -0.001 0.000 0.800 11 S HN 1.022 nan 8.310 nan 0.000 0.484 12 E N 2.753 122.954 120.200 0.001 0.000 2.007 12 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 12 E C 1.961 178.563 176.600 0.003 0.000 0.999 12 E CA 1.677 58.078 56.400 0.003 0.000 0.811 12 E CB -1.524 28.179 29.700 0.004 0.000 0.762 12 E HN 0.712 nan 8.360 nan 0.000 0.450 13 N N 0.046 118.747 118.700 0.003 0.000 2.149 13 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 13 N C 1.966 177.478 175.510 0.002 0.000 1.019 13 N CA 1.356 54.408 53.050 0.003 0.000 0.857 13 N CB -0.340 38.148 38.487 0.002 0.000 0.997 13 N HN 0.400 nan 8.380 nan 0.000 0.426 14 R N 0.676 121.177 120.500 0.001 0.000 2.091 14 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 14 R C 2.205 178.505 176.300 -0.000 0.000 1.136 14 R CA 1.493 57.593 56.100 0.000 0.000 0.959 14 R CB -0.277 30.022 30.300 -0.001 0.000 0.856 14 R HN 0.230 nan 8.270 nan 0.000 0.437 15 A N 0.377 123.197 122.820 -0.001 0.000 1.902 15 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 15 A C 1.970 179.555 177.584 0.000 0.000 1.181 15 A CA 1.192 53.227 52.037 -0.003 0.000 0.623 15 A CB -0.313 18.686 19.000 -0.003 0.000 0.818 15 A HN 0.226 nan 8.150 nan 0.000 0.443 16 Q N -0.328 119.475 119.800 0.005 0.000 2.079 16 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 16 Q C 2.335 178.342 176.000 0.012 0.000 0.974 16 Q CA 1.457 57.266 55.803 0.010 0.000 0.840 16 Q CB -0.966 27.779 28.738 0.010 0.000 0.898 16 Q HN 0.460 nan 8.270 nan 0.000 0.430 17 V N 1.442 121.361 119.914 0.009 0.000 2.332 17 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 17 V C 2.373 178.477 176.094 0.016 0.000 1.055 17 V CA 1.826 64.132 62.300 0.011 0.000 1.038 17 V CB -1.065 30.762 31.823 0.007 0.000 0.651 17 V HN 0.341 nan 8.190 nan 0.000 0.450 18 A N -0.137 122.689 122.820 0.011 0.000 1.877 18 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 18 A C 2.425 180.023 177.584 0.024 0.000 1.186 18 A CA 2.132 54.176 52.037 0.013 0.000 0.620 18 A CB -0.814 18.185 19.000 -0.002 0.000 0.822 18 A HN 0.574 nan 8.150 nan 0.000 0.443 19 A N -0.449 122.378 122.820 0.013 0.000 1.902 19 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 19 A C 2.265 179.869 177.584 0.034 0.000 1.181 19 A CA 1.749 53.793 52.037 0.012 0.000 0.623 19 A CB -0.482 18.521 19.000 0.005 0.000 0.818 19 A HN 0.556 nan 8.150 nan 0.000 0.443 20 R N -0.441 120.090 120.500 0.052 0.000 2.075 20 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 20 R C 2.329 178.694 176.300 0.110 0.000 1.126 20 R CA 1.652 57.826 56.100 0.123 0.000 0.963 20 R CB -0.286 30.061 30.300 0.079 0.000 0.858 20 R HN 0.694 nan 8.270 nan 0.000 0.435 21 Q N -1.098 118.731 119.800 0.048 0.000 2.084 21 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 21 Q C 1.997 177.964 176.000 -0.055 0.000 0.978 21 Q CA 1.928 57.735 55.803 0.008 0.000 0.844 21 Q CB -0.269 28.475 28.738 0.009 0.000 0.898 21 Q HN 0.568 nan 8.270 nan 0.000 0.426 22 H N 1.222 120.219 119.070 -0.122 0.000 2.321 22 H HA -0.082 4.473 4.556 -0.000 0.000 0.300 22 H C 1.729 176.882 175.328 -0.292 0.000 1.087 22 H CA 1.897 57.849 56.048 -0.160 0.000 1.319 22 H CB 0.089 29.776 29.762 -0.125 0.000 1.379 22 H HN 0.162 nan 8.280 nan 0.000 0.501 23 N N 0.558 119.015 118.700 -0.406 0.000 2.104 23 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 23 N C 2.040 176.892 175.510 -1.096 0.000 1.024 23 N CA 1.255 53.688 53.050 -1.028 0.000 0.853 23 N CB -0.456 37.245 38.487 -1.309 0.000 1.008 23 N HN 0.419 nan 8.380 nan 0.000 0.424 24 R N 1.337 121.393 120.500 -0.741 0.000 2.091 24 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 24 R C 1.784 177.817 176.300 -0.445 0.000 1.136 24 R CA 1.407 57.142 56.100 -0.608 0.000 0.959 24 R CB 0.070 30.276 30.300 -0.156 0.000 0.856 24 R HN 0.216 nan 8.270 nan 0.000 0.437 25 K N 0.008 120.183 120.400 -0.375 0.000 2.057 25 K HA -0.117 4.202 4.320 -0.000 0.000 0.207 25 K C 2.009 178.428 176.600 -0.303 0.000 1.049 25 K CA 1.250 57.361 56.287 -0.294 0.000 0.931 25 K CB -0.072 32.264 32.500 -0.274 0.000 0.714 25 K HN 0.187 nan 8.250 nan 0.000 0.440 26 I N 0.864 121.200 120.570 -0.390 0.000 2.315 26 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 26 I C 2.284 178.235 176.117 -0.277 0.000 1.117 26 I CA 1.207 62.356 61.300 -0.253 0.000 1.404 26 I CB -0.872 37.065 38.000 -0.104 0.000 1.071 26 I HN -0.064 nan 8.210 nan 0.000 0.419 27 V N 0.977 120.614 119.914 -0.462 0.000 2.343 27 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 27 V C 2.443 178.293 176.094 -0.406 0.000 1.051 27 V CA 1.642 63.523 62.300 -0.699 0.000 1.036 27 V CB -0.680 30.625 31.823 -0.865 0.000 0.654 27 V HN 0.411 nan 8.190 nan 0.000 0.451 28 E N -0.285 119.761 120.200 -0.256 0.000 2.058 28 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 28 E C 2.372 179.008 176.600 0.060 0.000 0.997 28 E CA 1.517 57.894 56.400 -0.038 0.000 0.801 28 E CB -0.182 29.502 29.700 -0.027 0.000 0.746 28 E HN 0.663 nan 8.360 nan 0.000 0.450 29 Q N -0.190 119.597 119.800 -0.021 0.000 2.030 29 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 29 Q C 2.045 178.082 176.000 0.061 0.000 0.986 29 Q CA 1.669 57.485 55.803 0.022 0.000 0.843 29 Q CB -0.329 28.393 28.738 -0.026 0.000 0.904 29 Q HN 0.389 nan 8.270 nan 0.000 0.420 30 Y N 0.672 120.894 120.300 -0.130 0.000 2.081 30 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 30 Y C 2.178 178.030 175.900 -0.081 0.000 1.163 30 Y CA 1.453 59.496 58.100 -0.096 0.000 1.135 30 Y CB 0.057 38.395 38.460 -0.203 0.000 0.970 30 Y HN 0.107 nan 8.280 nan 0.000 0.498 31 M N -0.793 118.838 119.600 0.053 0.000 2.296 31 M HA -0.181 4.298 4.480 -0.000 0.000 0.265 31 M C 1.396 177.584 176.300 -0.188 0.000 1.064 31 M CA 1.538 56.733 55.300 -0.175 0.000 1.109 31 M CB -1.127 31.250 32.600 -0.371 0.000 1.396 31 M HN 0.406 nan 8.290 nan 0.000 0.430 32 H N -0.698 118.419 119.070 0.078 0.000 2.539 32 H HA 0.188 4.743 4.556 -0.000 0.000 0.269 32 H C 0.066 175.438 175.328 0.074 0.000 0.980 32 H CA 0.181 56.275 56.048 0.077 0.000 1.152 32 H CB 0.028 29.803 29.762 0.022 0.000 1.407 32 H HN 0.168 nan 8.280 nan 0.000 0.564 33 T N 2.588 117.224 114.554 0.136 0.000 2.834 33 T HA 0.309 4.659 4.350 -0.000 0.000 0.298 33 T C 0.702 175.460 174.700 0.097 0.000 0.966 33 T CA 0.062 62.210 62.100 0.080 0.000 1.141 33 T CB 1.025 69.889 68.868 -0.008 0.000 0.905 33 T HN 0.281 nan 8.240 nan 0.000 0.535 34 R N 1.183 121.726 120.500 0.071 0.000 2.817 34 R HA 0.666 5.006 4.340 -0.000 0.000 0.268 34 R C 0.777 177.103 176.300 0.044 0.000 1.027 34 R CA -0.612 55.520 56.100 0.054 0.000 0.928 34 R CB 1.680 32.005 30.300 0.041 0.000 1.228 34 R HN 0.845 nan 8.270 nan 0.000 0.469 35 G N 1.145 109.969 108.800 0.040 0.000 2.582 35 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.288 35 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.288 35 G C 0.538 175.460 174.900 0.037 0.000 1.247 35 G CA 0.412 45.533 45.100 0.035 0.000 0.972 35 G HN 0.628 nan 8.290 nan 0.000 0.557 36 E N 0.444 120.663 120.200 0.032 0.000 2.265 36 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 36 E C 2.867 179.492 176.600 0.042 0.000 0.996 36 E CA 1.492 57.912 56.400 0.034 0.000 0.832 36 E CB -0.658 29.059 29.700 0.028 0.000 0.756 36 E HN 0.895 nan 8.360 nan 0.000 0.491 37 A N 1.315 124.158 122.820 0.039 0.000 2.076 37 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 37 A C 2.109 179.723 177.584 0.050 0.000 1.160 37 A CA 1.123 53.184 52.037 0.040 0.000 0.653 37 A CB -0.455 18.565 19.000 0.034 0.000 0.801 37 A HN 0.119 nan 8.150 nan 0.000 0.455 38 R N -0.597 119.936 120.500 0.055 0.000 2.159 38 R HA -0.031 4.309 4.340 -0.000 0.000 0.237 38 R C 1.627 177.990 176.300 0.104 0.000 1.131 38 R CA 1.189 57.328 56.100 0.065 0.000 0.982 38 R CB -0.437 29.900 30.300 0.062 0.000 0.868 38 R HN 0.537 nan 8.270 nan 0.000 0.453 39 L N 0.315 121.599 121.223 0.102 0.000 2.362 39 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 39 L C 1.378 178.399 176.870 0.252 0.000 1.134 39 L CA 1.262 56.185 54.840 0.139 0.000 0.807 39 L CB -0.071 42.047 42.059 0.099 0.000 0.927 39 L HN 0.105 nan 8.230 nan 0.000 0.447 40 K N -0.809 119.694 120.400 0.172 0.000 2.414 40 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 40 K C 1.664 178.249 176.600 -0.024 0.000 1.026 40 K CA -0.216 56.108 56.287 0.062 0.000 1.108 40 K CB 0.485 32.987 32.500 0.004 0.000 0.855 40 K HN 0.067 nan 8.250 nan 0.000 0.517 41 R N 1.312 121.884 120.500 0.120 0.000 2.148 41 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 41 R C 2.161 178.612 176.300 0.252 0.000 1.103 41 R CA 1.436 57.605 56.100 0.115 0.000 0.983 41 R CB -0.100 30.234 30.300 0.057 0.000 0.874 41 R HN 0.414 nan 8.270 nan 0.000 0.451 42 H N 0.057 119.248 119.070 0.202 0.000 2.489 42 H HA -0.132 4.423 4.556 -0.000 0.000 0.295 42 H C 1.742 177.241 175.328 0.284 0.000 1.082 42 H CA 1.052 57.227 56.048 0.211 0.000 1.295 42 H CB -0.527 29.263 29.762 0.047 0.000 1.380 42 H HN 0.295 nan 8.280 nan 0.000 0.548 43 L N 0.672 121.728 121.223 -0.279 0.000 2.362 43 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 43 L C 2.359 179.261 176.870 0.054 0.000 1.134 43 L CA 0.446 55.193 54.840 -0.155 0.000 0.807 43 L CB -0.226 41.692 42.059 -0.236 0.000 0.927 43 L HN 0.225 nan 8.230 nan 0.000 0.447 44 L N -1.488 119.819 121.223 0.140 0.000 2.552 44 L HA 0.005 4.345 4.340 -0.000 0.000 0.227 44 L C 0.444 177.307 176.870 -0.013 0.000 1.146 44 L CA 0.202 55.081 54.840 0.065 0.000 0.858 44 L CB -0.264 41.816 42.059 0.035 0.000 0.969 44 L HN 0.034 nan 8.230 nan 0.000 0.451 45 F N -0.046 119.929 119.950 0.041 0.000 2.399 45 F HA 0.218 4.745 4.527 -0.000 0.000 0.328 45 F C 1.404 177.217 175.800 0.021 0.000 1.084 45 F CA -1.012 57.000 58.000 0.019 0.000 1.053 45 F CB 1.008 40.035 39.000 0.045 0.000 1.209 45 F HN -0.137 nan 8.300 nan 0.000 0.502 46 T N -1.642 113.022 114.554 0.182 0.000 2.855 46 T HA -0.004 4.346 4.350 -0.000 0.000 0.322 46 T C 1.007 175.789 174.700 0.137 0.000 1.088 46 T CA -0.478 61.697 62.100 0.125 0.000 1.104 46 T CB 0.794 69.708 68.868 0.077 0.000 0.996 46 T HN 0.693 nan 8.240 nan 0.000 0.549 47 E N 0.918 121.173 120.200 0.092 0.000 2.130 47 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 47 E C 1.420 178.056 176.600 0.061 0.000 0.998 47 E CA 1.796 58.243 56.400 0.077 0.000 0.806 47 E CB -0.230 29.503 29.700 0.055 0.000 0.738 47 E HN 0.891 nan 8.360 nan 0.000 0.459 48 D N -1.388 119.045 120.400 0.055 0.000 2.368 48 D HA 0.118 4.758 4.640 -0.000 0.000 0.218 48 D C 0.699 177.025 176.300 0.045 0.000 1.112 48 D CA 0.075 54.096 54.000 0.036 0.000 0.834 48 D CB -0.524 40.292 40.800 0.026 0.000 0.953 48 D HN 0.104 nan 8.370 nan 0.000 0.505 49 G N -0.066 108.789 108.800 0.092 0.000 2.614 49 G HA2 0.400 4.360 3.960 -0.000 0.000 0.239 49 G HA3 0.400 4.360 3.960 -0.000 0.000 0.239 49 G C -0.351 174.591 174.900 0.070 0.000 1.240 49 G CA -0.287 44.911 45.100 0.162 0.000 0.842 49 G HN 0.117 nan 8.290 nan 0.000 0.584 50 V N 0.498 120.472 119.914 0.100 0.000 2.604 50 V HA 0.843 4.963 4.120 -0.000 0.000 0.305 50 V C 0.667 176.806 176.094 0.075 0.000 1.043 50 V CA -0.041 62.278 62.300 0.032 0.000 0.888 50 V CB 1.711 33.576 31.823 0.070 0.000 0.995 50 V HN 1.151 nan 8.190 nan 0.000 0.429 51 G N 1.137 109.928 108.800 -0.015 0.000 2.642 51 G HA2 0.900 4.860 3.960 -0.000 0.000 0.293 51 G HA3 0.900 4.860 3.960 -0.000 0.000 0.293 51 G C -0.372 174.593 174.900 0.108 0.000 1.341 51 G CA -0.135 44.997 45.100 0.054 0.000 0.916 51 G HN 1.371 nan 8.290 nan 0.000 0.474 52 G N -1.333 107.578 108.800 0.186 0.000 2.350 52 G HA2 0.485 4.445 3.960 -0.000 0.000 0.276 52 G HA3 0.485 4.445 3.960 -0.000 0.000 0.276 52 G C -2.025 173.050 174.900 0.291 0.000 1.313 52 G CA -0.327 44.867 45.100 0.156 0.000 0.903 52 G HN 1.464 nan 8.290 nan 0.000 0.490 53 L N 0.652 121.968 121.223 0.154 0.000 2.287 53 L HA 0.689 5.029 4.340 -0.000 0.000 0.287 53 L C 0.324 177.206 176.870 0.019 0.000 1.022 53 L CA -0.732 54.176 54.840 0.114 0.000 0.814 53 L CB 0.907 43.010 42.059 0.073 0.000 1.217 53 L HN 0.696 nan 8.230 nan 0.000 0.420 54 W N 3.194 124.277 121.300 -0.361 0.000 3.278 54 W HA 0.128 4.787 4.660 -0.000 0.000 0.308 54 W C 0.034 176.455 176.519 -0.163 0.000 1.253 54 W CA 0.189 57.318 57.345 -0.361 0.000 1.759 54 W CB 0.518 29.535 29.460 -0.738 0.000 1.093 54 W HN 0.586 nan 8.180 nan 0.000 0.648 55 T N -0.834 113.735 114.554 0.025 0.000 2.977 55 T HA 0.377 4.727 4.350 -0.000 0.000 0.346 55 T C -0.045 174.671 174.700 0.026 0.000 1.140 55 T CA -0.341 61.805 62.100 0.077 0.000 1.040 55 T CB 1.298 70.249 68.868 0.138 0.000 1.046 55 T HN -0.107 nan 8.240 nan 0.000 0.494 56 T N -0.809 113.749 114.554 0.007 0.000 2.926 56 T HA 0.475 4.825 4.350 -0.000 0.000 0.289 56 T C 0.796 175.528 174.700 0.053 0.000 1.054 56 T CA -0.418 61.690 62.100 0.013 0.000 1.015 56 T CB 1.701 70.556 68.868 -0.022 0.000 1.167 56 T HN 0.381 nan 8.240 nan 0.000 0.526 57 D N 0.398 120.863 120.400 0.108 0.000 2.224 57 D HA -0.128 4.511 4.640 -0.000 0.000 0.205 57 D C 2.011 178.379 176.300 0.114 0.000 0.965 57 D CA 1.268 55.384 54.000 0.194 0.000 0.852 57 D CB -0.295 40.731 40.800 0.376 0.000 0.947 57 D HN 0.528 nan 8.370 nan 0.000 0.494 58 S N -1.248 114.489 115.700 0.063 0.000 2.489 58 S HA 0.219 4.689 4.470 -0.000 0.000 0.228 58 S C 2.078 176.684 174.600 0.011 0.000 0.995 58 S CA 0.500 58.716 58.200 0.028 0.000 0.934 58 S CB -0.469 62.730 63.200 -0.001 0.000 0.771 58 S HN 0.696 nan 8.310 nan 0.000 0.522 59 G N 0.132 108.938 108.800 0.010 0.000 2.199 59 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 59 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 59 G C -0.097 174.777 174.900 -0.043 0.000 0.982 59 G CA 0.260 45.361 45.100 0.002 0.000 0.632 59 G HN 0.566 nan 8.290 nan 0.000 0.529 60 Q N 0.611 120.361 119.800 -0.082 0.000 2.274 60 Q HA 0.508 4.848 4.340 -0.000 0.000 0.260 60 Q C -2.523 173.320 176.000 -0.261 0.000 0.974 60 Q CA -1.978 53.731 55.803 -0.155 0.000 0.876 60 Q CB 1.882 30.541 28.738 -0.131 0.000 1.297 60 Q HN 0.180 nan 8.270 nan 0.000 0.446 61 P HA 0.127 nan 4.420 nan 0.000 0.269 61 P C -0.306 176.690 177.300 -0.506 0.000 1.215 61 P CA 0.157 62.824 63.100 -0.721 0.000 0.780 61 P CB 0.510 31.288 31.700 -1.537 0.000 0.898 62 I N 1.454 121.778 120.570 -0.410 0.000 2.282 62 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 62 I C 0.341 176.262 176.117 -0.327 0.000 1.090 62 I CA -0.424 60.699 61.300 -0.294 0.000 1.231 62 I CB 0.310 38.197 38.000 -0.188 0.000 1.434 62 I HN 0.260 nan 8.210 nan 0.000 0.487 63 A N 7.788 130.404 122.820 -0.340 0.000 2.288 63 A HA 0.799 5.119 4.320 -0.000 0.000 0.320 63 A C -0.499 176.989 177.584 -0.159 0.000 1.217 63 A CA -0.442 51.462 52.037 -0.222 0.000 0.840 63 A CB 0.529 19.397 19.000 -0.219 0.000 1.179 63 A HN 0.649 nan 8.150 nan 0.000 0.504 64 I N 2.634 123.118 120.570 -0.144 0.000 2.330 64 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 64 I C 0.181 176.219 176.117 -0.132 0.000 1.001 64 I CA -0.148 61.044 61.300 -0.181 0.000 1.193 64 I CB 1.472 39.299 38.000 -0.289 0.000 1.345 64 I HN 0.591 nan 8.210 nan 0.000 0.461 65 R N 5.304 125.742 120.500 -0.104 0.000 2.288 65 R HA 0.757 5.097 4.340 -0.000 0.000 0.326 65 R C -0.246 176.012 176.300 -0.070 0.000 0.959 65 R CA -0.862 55.197 56.100 -0.068 0.000 0.834 65 R CB 1.642 31.916 30.300 -0.042 0.000 1.157 65 R HN 0.915 nan 8.270 nan 0.000 0.470 66 G N 1.601 110.358 108.800 -0.073 0.000 2.770 66 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 66 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 66 G C 0.136 174.993 174.900 -0.072 0.000 1.180 66 G CA -0.668 44.402 45.100 -0.049 0.000 0.767 66 G HN 0.654 nan 8.290 nan 0.000 0.646 67 R N 0.219 120.714 120.500 -0.008 0.000 2.103 67 R HA -0.143 4.196 4.340 -0.000 0.000 0.242 67 R C 2.296 178.598 176.300 0.003 0.000 1.142 67 R CA 2.401 58.529 56.100 0.047 0.000 0.960 67 R CB -0.196 30.190 30.300 0.143 0.000 0.858 67 R HN 0.764 nan 8.270 nan 0.000 0.439 68 E N -0.215 119.973 120.200 -0.019 0.000 2.051 68 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 68 E C 1.919 178.450 176.600 -0.116 0.000 0.991 68 E CA 1.025 57.383 56.400 -0.070 0.000 0.799 68 E CB 0.197 29.876 29.700 -0.035 0.000 0.748 68 E HN 0.129 nan 8.360 nan 0.000 0.449 69 K N 0.535 120.881 120.400 -0.091 0.000 2.063 69 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 69 K C 2.242 178.784 176.600 -0.098 0.000 1.048 69 K CA 0.838 57.071 56.287 -0.091 0.000 0.928 69 K CB -0.566 31.880 32.500 -0.091 0.000 0.713 69 K HN 0.225 nan 8.250 nan 0.000 0.442 70 L N 0.100 121.238 121.223 -0.141 0.000 2.079 70 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 70 L C 2.467 179.274 176.870 -0.105 0.000 1.081 70 L CA 1.580 56.336 54.840 -0.141 0.000 0.752 70 L CB -0.786 41.099 42.059 -0.290 0.000 0.896 70 L HN 0.301 nan 8.230 nan 0.000 0.433 71 G N -0.730 107.870 108.800 -0.334 0.000 2.408 71 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 71 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 71 G C 1.397 176.171 174.900 -0.211 0.000 1.150 71 G CA 0.473 45.218 45.100 -0.592 0.000 0.776 71 G HN 0.415 nan 8.290 nan 0.000 0.542 72 E N -0.310 119.813 120.200 -0.128 0.000 2.077 72 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 72 E C 2.120 178.749 176.600 0.049 0.000 0.989 72 E CA 1.161 57.541 56.400 -0.033 0.000 0.800 72 E CB -0.253 29.426 29.700 -0.034 0.000 0.746 72 E HN 0.670 nan 8.360 nan 0.000 0.452 73 H N 0.520 119.578 119.070 -0.019 0.000 2.421 73 H HA -0.020 4.536 4.556 -0.000 0.000 0.298 73 H C 1.856 177.297 175.328 0.188 0.000 1.087 73 H CA 1.560 57.648 56.048 0.066 0.000 1.330 73 H CB -0.022 29.739 29.762 -0.002 0.000 1.388 73 H HN 0.160 nan 8.280 nan 0.000 0.526 74 A N -0.019 122.853 122.820 0.087 0.000 1.969 74 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 74 A C 2.591 180.194 177.584 0.032 0.000 1.169 74 A CA 1.436 53.510 52.037 0.062 0.000 0.635 74 A CB -0.784 18.277 19.000 0.102 0.000 0.810 74 A HN 0.337 nan 8.150 nan 0.000 0.445 75 V N -2.002 117.934 119.914 0.038 0.000 2.343 75 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 75 V C 2.175 178.289 176.094 0.033 0.000 1.051 75 V CA 1.900 64.219 62.300 0.032 0.000 1.036 75 V CB -1.045 30.798 31.823 0.033 0.000 0.654 75 V HN 0.883 nan 8.190 nan 0.000 0.451 76 W N 0.854 122.073 121.300 -0.135 0.000 2.355 76 W HA -0.219 4.441 4.660 -0.000 0.000 0.309 76 W C 2.950 179.376 176.519 -0.154 0.000 1.206 76 W CA 1.986 59.234 57.345 -0.161 0.000 1.284 76 W CB -0.404 28.935 29.460 -0.203 0.000 1.145 76 W HN 0.166 nan 8.180 nan 0.000 0.502 77 S N 0.163 115.804 115.700 -0.098 0.000 2.382 77 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 77 S C 2.020 176.549 174.600 -0.118 0.000 1.027 77 S CA 1.627 59.731 58.200 -0.160 0.000 0.991 77 S CB -0.596 62.606 63.200 0.005 0.000 0.823 77 S HN 0.367 nan 8.310 nan 0.000 0.469 78 L N 0.992 122.169 121.223 -0.077 0.000 2.131 78 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 78 L C 2.853 179.662 176.870 -0.103 0.000 1.092 78 L CA 1.667 56.482 54.840 -0.042 0.000 0.759 78 L CB -0.395 41.658 42.059 -0.010 0.000 0.903 78 L HN 0.511 nan 8.230 nan 0.000 0.435 79 Q N -0.961 118.720 119.800 -0.198 0.000 2.046 79 Q HA -0.215 4.124 4.340 -0.000 0.000 0.200 79 Q C 2.383 178.188 176.000 -0.326 0.000 0.975 79 Q CA 2.011 57.675 55.803 -0.231 0.000 0.836 79 Q CB -0.020 28.572 28.738 -0.242 0.000 0.896 79 Q HN 0.565 nan 8.270 nan 0.000 0.428 80 C N -0.363 118.583 119.300 -0.590 0.000 2.467 80 C HA 0.077 4.537 4.460 -0.000 0.000 0.279 80 C C 0.438 174.955 174.990 -0.788 0.000 1.347 80 C CA -0.025 58.515 59.018 -0.797 0.000 1.748 80 C CB -0.481 26.421 27.740 -1.397 0.000 1.977 80 C HN 0.390 nan 8.230 nan 0.000 0.501 81 F N 0.827 120.673 119.950 -0.172 0.000 2.622 81 F HA 0.300 4.827 4.527 -0.000 0.000 0.338 81 F C -1.657 174.148 175.800 0.008 0.000 1.334 81 F CA -1.608 56.371 58.000 -0.034 0.000 1.179 81 F CB 0.423 39.356 39.000 -0.112 0.000 1.471 81 F HN 0.014 nan 8.300 nan 0.000 0.576 82 P HA -0.096 nan 4.420 nan 0.000 0.225 82 P C 0.346 177.700 177.300 0.089 0.000 1.156 82 P CA 1.286 64.425 63.100 0.065 0.000 0.787 82 P CB 0.256 31.966 31.700 0.016 0.000 0.802 83 D N -3.603 116.874 120.400 0.128 0.000 2.599 83 D HA -0.034 4.606 4.640 -0.000 0.000 0.249 83 D C -0.052 176.289 176.300 0.068 0.000 1.313 83 D CA -0.854 53.192 54.000 0.077 0.000 0.815 83 D CB -1.110 39.714 40.800 0.038 0.000 1.077 83 D HN 0.139 nan 8.370 nan 0.000 0.492 84 W N 2.419 123.668 121.300 -0.084 0.000 2.295 84 W HA 0.316 4.975 4.660 -0.000 0.000 0.335 84 W C -0.731 175.603 176.519 -0.310 0.000 1.351 84 W CA 0.069 57.279 57.345 -0.225 0.000 1.273 84 W CB 1.015 30.277 29.460 -0.330 0.000 1.214 84 W HN -0.103 nan 8.180 nan 0.000 0.563 85 V N 4.476 123.811 119.914 -0.966 0.000 2.709 85 V HA 0.529 4.649 4.120 -0.000 0.000 0.308 85 V C -1.240 174.291 176.094 -0.939 0.000 1.062 85 V CA -1.469 60.397 62.300 -0.723 0.000 0.901 85 V CB 1.009 32.611 31.823 -0.367 0.000 1.003 85 V HN 0.548 nan 8.190 nan 0.000 0.425 86 W N 2.430 123.533 121.300 -0.328 0.000 2.316 86 W HA 0.758 5.417 4.660 -0.000 0.000 0.321 86 W C 0.672 177.084 176.519 -0.178 0.000 1.203 86 W CA 0.302 57.506 57.345 -0.235 0.000 1.214 86 W CB 1.819 31.205 29.460 -0.124 0.000 1.169 86 W HN 0.980 nan 8.180 nan 0.000 0.561 87 T N -1.990 112.630 114.554 0.110 0.000 2.812 87 T HA 0.322 4.672 4.350 -0.000 0.000 0.294 87 T C -0.301 174.457 174.700 0.096 0.000 1.159 87 T CA -0.743 61.395 62.100 0.064 0.000 1.008 87 T CB 1.455 70.328 68.868 0.007 0.000 1.289 87 T HN 0.455 nan 8.240 nan 0.000 0.514 88 D N -0.219 120.227 120.400 0.078 0.000 2.701 88 D HA -0.147 4.493 4.640 -0.000 0.000 0.235 88 D C -0.529 175.823 176.300 0.086 0.000 1.155 88 D CA 0.432 54.483 54.000 0.085 0.000 0.649 88 D CB -1.574 39.288 40.800 0.103 0.000 1.050 88 D HN 0.680 nan 8.370 nan 0.000 0.425 89 I N 0.994 121.600 120.570 0.060 0.000 2.471 89 I HA 0.060 4.230 4.170 -0.000 0.000 0.286 89 I C 0.922 177.041 176.117 0.004 0.000 1.079 89 I CA 0.361 61.676 61.300 0.024 0.000 1.398 89 I CB 0.740 38.712 38.000 -0.047 0.000 1.403 89 I HN 0.019 nan 8.210 nan 0.000 0.530 90 Q N 7.085 126.878 119.800 -0.012 0.000 2.327 90 Q HA 0.562 4.902 4.340 -0.000 0.000 0.270 90 Q C -1.002 174.835 176.000 -0.271 0.000 1.022 90 Q CA -0.581 55.125 55.803 -0.162 0.000 0.773 90 Q CB 2.688 31.347 28.738 -0.132 0.000 1.251 90 Q HN 0.568 nan 8.270 nan 0.000 0.457 91 I N 2.561 122.946 120.570 -0.307 0.000 2.359 91 I HA 0.351 4.521 4.170 -0.000 0.000 0.294 91 I C -0.749 175.171 176.117 -0.327 0.000 0.987 91 I CA -0.564 60.633 61.300 -0.171 0.000 1.225 91 I CB 0.721 38.701 38.000 -0.032 0.000 1.366 91 I HN 0.443 nan 8.210 nan 0.000 0.466 92 F N 4.335 124.429 119.950 0.239 0.000 2.375 92 F HA 0.362 4.889 4.527 -0.000 0.000 0.361 92 F C 0.619 176.512 175.800 0.155 0.000 1.117 92 F CA -0.730 57.379 58.000 0.181 0.000 1.037 92 F CB 0.844 39.949 39.000 0.175 0.000 1.192 92 F HN 0.443 nan 8.300 nan 0.000 0.452 93 E N 1.274 121.566 120.200 0.154 0.000 2.392 93 E HA 0.364 4.714 4.350 -0.000 0.000 0.259 93 E C 0.253 176.788 176.600 -0.108 0.000 1.108 93 E CA -0.180 56.104 56.400 -0.194 0.000 0.916 93 E CB 0.949 30.570 29.700 -0.132 0.000 0.989 93 E HN 0.648 nan 8.360 nan 0.000 0.432 94 T N -2.427 111.985 114.554 -0.238 0.000 2.742 94 T HA 0.053 4.403 4.350 -0.000 0.000 0.282 94 T C 0.854 175.491 174.700 -0.104 0.000 1.025 94 T CA -0.840 61.196 62.100 -0.108 0.000 1.020 94 T CB 1.247 70.069 68.868 -0.075 0.000 1.317 94 T HN 0.498 nan 8.240 nan 0.000 0.538 95 Q N 0.291 120.050 119.800 -0.069 0.000 2.364 95 Q HA -0.038 4.301 4.340 -0.000 0.000 0.207 95 Q C -0.076 175.914 176.000 -0.017 0.000 0.970 95 Q CA 1.035 56.812 55.803 -0.043 0.000 0.888 95 Q CB -0.496 28.220 28.738 -0.037 0.000 0.951 95 Q HN 0.694 nan 8.270 nan 0.000 0.469 96 D N 2.269 122.672 120.400 0.005 0.000 2.313 96 D HA 0.154 4.794 4.640 -0.000 0.000 0.239 96 D C -1.815 174.503 176.300 0.031 0.000 1.142 96 D CA -2.507 51.537 54.000 0.074 0.000 0.847 96 D CB 1.722 42.644 40.800 0.203 0.000 1.082 96 D HN -0.096 nan 8.370 nan 0.000 0.480 97 P HA -0.043 nan 4.420 nan 0.000 0.226 97 P C 0.342 177.712 177.300 0.116 0.000 1.153 97 P CA 0.545 63.656 63.100 0.018 0.000 0.777 97 P CB 0.412 32.133 31.700 0.036 0.000 0.794 98 N N -1.883 116.925 118.700 0.179 0.000 2.268 98 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 98 N C -0.425 175.358 175.510 0.454 0.000 1.124 98 N CA 0.247 53.480 53.050 0.305 0.000 0.838 98 N CB 0.094 38.719 38.487 0.229 0.000 0.994 98 N HN 0.223 nan 8.380 nan 0.000 0.489 99 W N 0.680 122.079 121.300 0.165 0.000 2.900 99 W HA 0.417 5.077 4.660 -0.000 0.000 0.336 99 W C -1.815 174.698 176.519 -0.009 0.000 1.064 99 W CA -1.075 56.361 57.345 0.152 0.000 1.237 99 W CB 0.467 29.965 29.460 0.063 0.000 1.391 99 W HN -0.272 nan 8.180 nan 0.000 0.468 100 F N 3.440 123.694 119.950 0.507 0.000 2.588 100 F HA 0.545 5.071 4.527 -0.000 0.000 0.314 100 F C -0.801 175.143 175.800 0.241 0.000 1.069 100 F CA -0.839 57.381 58.000 0.365 0.000 0.931 100 F CB 1.456 40.619 39.000 0.271 0.000 1.260 100 F HN 0.085 nan 8.300 nan 0.000 0.465 101 W N 1.218 122.834 121.300 0.527 0.000 2.761 101 W HA 0.793 5.453 4.660 -0.000 0.000 0.340 101 W C -1.404 175.433 176.519 0.531 0.000 1.072 101 W CA -0.866 56.755 57.345 0.460 0.000 1.215 101 W CB 1.876 31.481 29.460 0.240 0.000 1.420 101 W HN 0.140 nan 8.180 nan 0.000 0.519 102 V N 1.880 122.203 119.914 0.681 0.000 2.588 102 V HA 0.330 4.450 4.120 -0.000 0.000 0.304 102 V C -0.540 175.849 176.094 0.492 0.000 1.042 102 V CA -1.208 61.395 62.300 0.504 0.000 0.877 102 V CB 1.586 33.600 31.823 0.319 0.000 0.996 102 V HN 0.545 nan 8.190 nan 0.000 0.425 103 E N 3.393 123.868 120.200 0.458 0.000 2.179 103 E HA 0.731 5.081 4.350 -0.000 0.000 0.275 103 E C -0.765 175.955 176.600 0.200 0.000 0.945 103 E CA -0.344 56.252 56.400 0.328 0.000 0.792 103 E CB 1.767 31.725 29.700 0.429 0.000 1.125 103 E HN 1.004 nan 8.360 nan 0.000 0.397 104 C N 1.987 121.354 119.300 0.111 0.000 3.284 104 C HA 0.672 5.132 4.460 -0.000 0.000 0.348 104 C C -1.353 173.757 174.990 0.200 0.000 1.448 104 C CA -1.128 57.986 59.018 0.160 0.000 1.223 104 C CB 1.192 29.029 27.740 0.162 0.000 1.588 104 C HN 0.695 nan 8.230 nan 0.000 0.451 105 R N 0.667 121.332 120.500 0.275 0.000 2.758 105 R HA 0.870 5.209 4.340 -0.000 0.000 0.265 105 R C 0.034 176.573 176.300 0.397 0.000 1.016 105 R CA 0.072 56.379 56.100 0.344 0.000 1.040 105 R CB 1.517 31.934 30.300 0.195 0.000 1.152 105 R HN 1.430 nan 8.270 nan 0.000 0.503 106 G N -0.096 108.917 108.800 0.355 0.000 2.706 106 G HA2 0.565 4.525 3.960 -0.000 0.000 0.297 106 G HA3 0.565 4.525 3.960 -0.000 0.000 0.297 106 G C -1.393 173.061 174.900 -0.744 0.000 1.403 106 G CA -0.587 44.348 45.100 -0.275 0.000 0.954 106 G HN 0.566 nan 8.290 nan 0.000 0.500 107 E N -0.263 119.035 120.200 -1.503 0.000 2.412 107 E HA 0.794 5.144 4.350 -0.000 0.000 0.279 107 E C -0.347 175.674 176.600 -0.964 0.000 0.984 107 E CA -1.019 54.779 56.400 -1.003 0.000 0.788 107 E CB 2.222 31.685 29.700 -0.394 0.000 1.277 107 E HN 1.536 nan 8.360 nan 0.000 0.455 108 G N -0.060 108.623 108.800 -0.194 0.000 2.328 108 G HA2 0.507 4.467 3.960 -0.000 0.000 0.295 108 G HA3 0.507 4.467 3.960 -0.000 0.000 0.295 108 G C -1.280 173.803 174.900 0.306 0.000 1.413 108 G CA -0.480 44.693 45.100 0.122 0.000 0.817 108 G HN 0.778 nan 8.290 nan 0.000 0.546 109 A N -0.435 122.522 122.820 0.227 0.000 2.445 109 A HA 0.596 4.916 4.320 -0.000 0.000 0.242 109 A C 0.113 177.837 177.584 0.234 0.000 1.075 109 A CA 0.102 52.246 52.037 0.179 0.000 0.777 109 A CB 0.321 19.377 19.000 0.093 0.000 1.013 109 A HN 1.452 nan 8.150 nan 0.000 0.493 110 I N 2.658 123.293 120.570 0.109 0.000 2.406 110 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 110 I C -1.117 174.890 176.117 -0.184 0.000 0.999 110 I CA -0.617 60.612 61.300 -0.119 0.000 1.124 110 I CB 1.589 39.465 38.000 -0.206 0.000 1.289 110 I HN 0.279 nan 8.210 nan 0.000 0.441 111 V N 8.330 128.109 119.914 -0.224 0.000 2.383 111 V HA 0.359 4.479 4.120 -0.000 0.000 0.261 111 V C -0.377 175.747 176.094 0.049 0.000 0.987 111 V CA -0.373 61.878 62.300 -0.082 0.000 0.853 111 V CB 0.166 31.936 31.823 -0.088 0.000 1.095 111 V HN 0.520 nan 8.190 nan 0.000 0.461 112 F N 2.770 122.630 119.950 -0.150 0.000 2.422 112 F HA 0.509 5.036 4.527 -0.000 0.000 0.333 112 F C -1.795 174.036 175.800 0.053 0.000 1.095 112 F CA -2.764 55.204 58.000 -0.053 0.000 1.038 112 F CB 2.147 41.190 39.000 0.071 0.000 1.156 112 F HN 0.243 nan 8.300 nan 0.000 0.483 113 P HA 0.063 nan 4.420 nan 0.000 0.260 113 P C 0.413 177.754 177.300 0.068 0.000 1.185 113 P CA 0.957 64.107 63.100 0.083 0.000 0.763 113 P CB 0.320 32.040 31.700 0.034 0.000 0.776 114 G N 1.333 110.118 108.800 -0.026 0.000 2.157 114 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 114 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 114 G C -0.359 174.297 174.900 -0.407 0.000 0.979 114 G CA -0.370 44.604 45.100 -0.209 0.000 0.650 114 G HN 0.481 nan 8.290 nan 0.000 0.529 115 Y N 0.081 120.417 120.300 0.061 0.000 2.499 115 Y HA 0.572 5.122 4.550 -0.000 0.000 0.347 115 Y C -2.026 173.884 175.900 0.018 0.000 0.987 115 Y CA -2.376 55.749 58.100 0.041 0.000 1.044 115 Y CB 1.773 40.263 38.460 0.049 0.000 1.245 115 Y HN -0.026 nan 8.280 nan 0.000 0.461 116 P HA 0.050 nan 4.420 nan 0.000 0.266 116 P C -0.546 176.800 177.300 0.076 0.000 1.195 116 P CA -0.384 62.774 63.100 0.096 0.000 0.768 116 P CB 0.603 32.350 31.700 0.079 0.000 0.838 117 R N 1.458 121.985 120.500 0.045 0.000 2.585 117 R HA 0.398 4.738 4.340 -0.000 0.000 0.275 117 R C 0.220 176.533 176.300 0.022 0.000 1.018 117 R CA 0.416 56.529 56.100 0.022 0.000 1.072 117 R CB -0.182 30.128 30.300 0.018 0.000 0.953 117 R HN 0.731 nan 8.270 nan 0.000 0.419 118 G N 1.673 110.480 108.800 0.011 0.000 2.818 118 G HA2 0.280 4.240 3.960 -0.000 0.000 0.286 118 G HA3 0.280 4.240 3.960 -0.000 0.000 0.286 118 G C -1.719 173.225 174.900 0.073 0.000 1.364 118 G CA -0.562 44.557 45.100 0.032 0.000 0.938 118 G HN 0.508 nan 8.290 nan 0.000 0.490 119 Q N -0.341 119.518 119.800 0.099 0.000 2.368 119 Q HA 0.495 4.835 4.340 -0.000 0.000 0.263 119 Q C -1.863 174.273 176.000 0.226 0.000 1.009 119 Q CA -0.769 55.118 55.803 0.139 0.000 0.818 119 Q CB 1.093 29.884 28.738 0.088 0.000 1.239 119 Q HN 0.491 nan 8.270 nan 0.000 0.464 120 Y N 4.104 124.497 120.300 0.155 0.000 2.328 120 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 120 Y C -1.052 175.002 175.900 0.256 0.000 1.008 120 Y CA -0.926 57.305 58.100 0.219 0.000 1.129 120 Y CB 0.874 39.530 38.460 0.327 0.000 1.185 120 Y HN 0.658 nan 8.280 nan 0.000 0.476 121 R N 4.940 125.452 120.500 0.020 0.000 2.628 121 R HA 0.486 4.826 4.340 -0.000 0.000 0.288 121 R C -1.339 174.880 176.300 -0.136 0.000 0.980 121 R CA -0.930 55.102 56.100 -0.113 0.000 0.891 121 R CB 2.218 32.510 30.300 -0.014 0.000 1.188 121 R HN 0.811 nan 8.270 nan 0.000 0.450 122 N N -0.602 118.056 118.700 -0.071 0.000 2.825 122 N HA 0.174 4.914 4.740 -0.000 0.000 0.253 122 N C -1.807 173.726 175.510 0.039 0.000 1.426 122 N CA -0.725 52.263 53.050 -0.102 0.000 0.851 122 N CB 1.902 40.138 38.487 -0.420 0.000 1.470 122 N HN 0.482 nan 8.380 nan 0.000 0.517 123 H N 1.464 120.435 119.070 -0.165 0.000 2.457 123 H HA 0.425 4.981 4.556 -0.000 0.000 0.335 123 H C -1.426 173.802 175.328 -0.167 0.000 1.115 123 H CA 0.017 56.071 56.048 0.009 0.000 1.219 123 H CB 0.564 30.339 29.762 0.020 0.000 1.471 123 H HN 0.378 nan 8.280 nan 0.000 0.491 124 F N 3.790 123.591 119.950 -0.249 0.000 2.551 124 F HA 0.338 4.865 4.527 -0.000 0.000 0.316 124 F C -0.526 175.204 175.800 -0.117 0.000 1.089 124 F CA -0.886 57.079 58.000 -0.057 0.000 0.915 124 F CB 1.851 40.908 39.000 0.096 0.000 1.186 124 F HN 0.253 nan 8.300 nan 0.000 0.456 125 L N 3.695 125.069 121.223 0.252 0.000 2.341 125 L HA 0.442 4.781 4.340 -0.000 0.000 0.278 125 L C -0.585 176.494 176.870 0.349 0.000 1.005 125 L CA -0.441 54.608 54.840 0.350 0.000 0.818 125 L CB 1.594 43.867 42.059 0.357 0.000 1.259 125 L HN 0.660 nan 8.230 nan 0.000 0.418 126 H N 1.320 120.572 119.070 0.302 0.000 2.524 126 H HA 0.307 4.862 4.556 -0.000 0.000 0.353 126 H C -0.624 174.620 175.328 -0.140 0.000 1.136 126 H CA -0.410 55.646 56.048 0.013 0.000 1.193 126 H CB 2.777 32.358 29.762 -0.301 0.000 1.558 126 H HN 0.450 nan 8.280 nan 0.000 0.515 127 S N 2.924 118.377 115.700 -0.411 0.000 2.454 127 S HA 0.518 4.988 4.470 -0.000 0.000 0.306 127 S C -1.240 172.877 174.600 -0.806 0.000 1.100 127 S CA -0.611 57.087 58.200 -0.837 0.000 1.087 127 S CB -0.012 62.628 63.200 -0.934 0.000 1.019 127 S HN 0.403 nan 8.310 nan 0.000 0.480 128 F N 4.011 123.727 119.950 -0.389 0.000 2.553 128 F HA 0.516 5.042 4.527 -0.000 0.000 0.335 128 F C 0.501 176.088 175.800 -0.354 0.000 1.148 128 F CA -0.771 56.981 58.000 -0.413 0.000 0.963 128 F CB 1.699 40.515 39.000 -0.307 0.000 1.217 128 F HN 0.353 nan 8.300 nan 0.000 0.441 129 R N 3.188 123.412 120.500 -0.459 0.000 2.445 129 R HA 0.640 4.979 4.340 -0.000 0.000 0.308 129 R C -1.395 174.694 176.300 -0.353 0.000 0.961 129 R CA -0.766 55.080 56.100 -0.424 0.000 0.862 129 R CB 1.869 31.728 30.300 -0.736 0.000 1.144 129 R HN 0.443 nan 8.270 nan 0.000 0.447 130 F N 0.612 120.498 119.950 -0.107 0.000 2.483 130 F HA 0.394 4.921 4.527 -0.000 0.000 0.329 130 F C 0.409 176.184 175.800 -0.042 0.000 1.064 130 F CA -0.571 57.394 58.000 -0.059 0.000 0.986 130 F CB 1.920 40.924 39.000 0.008 0.000 1.218 130 F HN 0.390 nan 8.300 nan 0.000 0.484 131 E N 1.459 121.752 120.200 0.154 0.000 2.291 131 E HA 0.208 4.558 4.350 -0.000 0.000 0.276 131 E C -1.004 175.656 176.600 0.099 0.000 0.896 131 E CA -0.560 55.895 56.400 0.091 0.000 0.774 131 E CB 0.878 30.598 29.700 0.032 0.000 1.227 131 E HN 0.710 nan 8.360 nan 0.000 0.413 132 N N 2.955 121.700 118.700 0.075 0.000 2.735 132 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 132 N C 0.560 176.099 175.510 0.049 0.000 1.083 132 N CA 1.638 54.711 53.050 0.038 0.000 0.703 132 N CB -1.283 37.222 38.487 0.030 0.000 1.005 132 N HN 1.013 nan 8.380 nan 0.000 0.550 133 G N -1.667 107.198 108.800 0.108 0.000 2.162 133 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 133 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 133 G C 0.007 175.138 174.900 0.385 0.000 0.976 133 G CA 0.790 45.999 45.100 0.182 0.000 0.655 133 G HN 0.451 nan 8.290 nan 0.000 0.533 134 L N -0.645 120.759 121.223 0.301 0.000 2.283 134 L HA 0.655 4.994 4.340 -0.000 0.000 0.259 134 L C 0.575 177.399 176.870 -0.077 0.000 1.027 134 L CA -1.558 53.383 54.840 0.169 0.000 0.828 134 L CB 1.779 43.887 42.059 0.082 0.000 1.380 134 L HN -0.014 nan 8.230 nan 0.000 0.425 135 I N 1.485 121.782 120.570 -0.455 0.000 2.436 135 I HA 0.015 4.185 4.170 -0.000 0.000 0.289 135 I C 0.792 176.673 176.117 -0.394 0.000 1.083 135 I CA 0.170 60.944 61.300 -0.877 0.000 1.372 135 I CB 0.924 38.124 38.000 -1.334 0.000 1.408 135 I HN 0.550 nan 8.210 nan 0.000 0.516 136 K N 5.220 125.435 120.400 -0.310 0.000 2.242 136 K HA 0.145 4.465 4.320 -0.000 0.000 0.200 136 K C 0.287 176.831 176.600 -0.093 0.000 1.050 136 K CA 0.962 57.180 56.287 -0.115 0.000 0.981 136 K CB 0.375 32.810 32.500 -0.108 0.000 0.795 136 K HN 0.617 nan 8.250 nan 0.000 0.477 137 E N 0.624 120.682 120.200 -0.236 0.000 2.287 137 E HA 0.094 4.443 4.350 -0.000 0.000 0.274 137 E C -1.775 174.595 176.600 -0.383 0.000 0.896 137 E CA -0.606 55.650 56.400 -0.239 0.000 0.788 137 E CB 0.980 30.486 29.700 -0.324 0.000 1.244 137 E HN 0.063 nan 8.360 nan 0.000 0.408 138 Q N 4.547 124.186 119.800 -0.268 0.000 2.316 138 Q HA 0.451 4.791 4.340 -0.000 0.000 0.264 138 Q C -1.392 174.292 176.000 -0.526 0.000 0.987 138 Q CA -0.463 55.035 55.803 -0.508 0.000 0.852 138 Q CB 1.391 29.908 28.738 -0.368 0.000 1.287 138 Q HN 0.631 nan 8.270 nan 0.000 0.448 139 R N 2.268 122.348 120.500 -0.700 0.000 2.575 139 R HA 0.371 4.710 4.340 -0.000 0.000 0.293 139 R C -0.712 175.272 176.300 -0.527 0.000 0.983 139 R CA -0.656 54.980 56.100 -0.774 0.000 0.887 139 R CB 1.958 31.468 30.300 -1.317 0.000 1.184 139 R HN 0.653 nan 8.270 nan 0.000 0.445 140 E N 3.285 123.252 120.200 -0.388 0.000 2.212 140 E HA 0.411 4.761 4.350 -0.000 0.000 0.268 140 E C -1.242 175.147 176.600 -0.353 0.000 0.902 140 E CA -0.707 55.482 56.400 -0.351 0.000 0.779 140 E CB 1.526 31.031 29.700 -0.325 0.000 1.172 140 E HN 0.266 nan 8.360 nan 0.000 0.409 141 F N 2.442 122.436 119.950 0.074 0.000 2.493 141 F HA 0.445 4.972 4.527 -0.000 0.000 0.329 141 F C -0.047 175.783 175.800 0.050 0.000 1.126 141 F CA -0.807 57.269 58.000 0.126 0.000 0.937 141 F CB 1.768 40.862 39.000 0.157 0.000 1.146 141 F HN 0.565 nan 8.300 nan 0.000 0.442 142 M N 0.777 120.452 119.600 0.125 0.000 3.079 142 M HA 0.521 5.001 4.480 -0.000 0.000 0.277 142 M C -1.554 174.731 176.300 -0.026 0.000 1.317 142 M CA -0.991 54.250 55.300 -0.098 0.000 0.793 142 M CB 0.867 33.166 32.600 -0.503 0.000 1.690 142 M HN 0.208 nan 8.290 nan 0.000 0.451 143 N N 0.650 119.303 118.700 -0.077 0.000 2.462 143 N HA 0.485 5.225 4.740 -0.000 0.000 0.242 143 N C -2.300 173.139 175.510 -0.118 0.000 1.010 143 N CA -2.055 50.962 53.050 -0.054 0.000 0.939 143 N CB 1.009 39.474 38.487 -0.037 0.000 1.127 143 N HN 0.408 nan 8.380 nan 0.000 0.509 144 P HA -0.048 nan 4.420 nan 0.000 0.221 144 P C 0.956 177.772 177.300 -0.806 0.000 1.145 144 P CA 0.795 63.633 63.100 -0.437 0.000 0.795 144 P CB 0.239 31.685 31.700 -0.423 0.000 0.775 145 C N -0.512 118.484 119.300 -0.505 0.000 2.422 145 C HA -0.086 4.374 4.460 -0.000 0.000 0.279 145 C C 2.489 177.395 174.990 -0.140 0.000 1.305 145 C CA 0.773 59.596 59.018 -0.324 0.000 1.757 145 C CB -1.441 26.291 27.740 -0.014 0.000 1.962 145 C HN 0.290 nan 8.230 nan 0.000 0.499 146 E N 0.407 120.565 120.200 -0.070 0.000 2.152 146 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 146 E C 2.081 178.758 176.600 0.129 0.000 0.983 146 E CA 0.812 57.260 56.400 0.081 0.000 0.818 146 E CB -0.538 29.244 29.700 0.136 0.000 0.758 146 E HN 0.745 nan 8.360 nan 0.000 0.467 147 Q N -0.368 119.413 119.800 -0.032 0.000 2.123 147 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 147 Q C 1.815 177.705 176.000 -0.184 0.000 0.966 147 Q CA 0.760 56.374 55.803 -0.315 0.000 0.845 147 Q CB -0.027 28.414 28.738 -0.494 0.000 0.907 147 Q HN 0.107 nan 8.270 nan 0.000 0.439 148 F N 0.863 120.751 119.950 -0.104 0.000 2.091 148 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 148 F C 2.395 178.147 175.800 -0.079 0.000 1.103 148 F CA 1.368 59.307 58.000 -0.103 0.000 1.228 148 F CB -0.873 38.104 39.000 -0.037 0.000 0.984 148 F HN 0.072 nan 8.300 nan 0.000 0.477 149 R N 0.296 120.899 120.500 0.172 0.000 2.103 149 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 149 R C 2.478 178.820 176.300 0.070 0.000 1.142 149 R CA 1.836 58.004 56.100 0.113 0.000 0.960 149 R CB -0.652 29.714 30.300 0.109 0.000 0.858 149 R HN 0.433 nan 8.270 nan 0.000 0.439 150 S N 0.299 116.028 115.700 0.049 0.000 2.423 150 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 150 S C 1.732 176.299 174.600 -0.055 0.000 1.014 150 S CA 0.851 59.069 58.200 0.031 0.000 0.965 150 S CB -0.084 63.154 63.200 0.064 0.000 0.785 150 S HN 0.266 nan 8.310 nan 0.000 0.495 151 L N 0.819 121.969 121.223 -0.122 0.000 2.607 151 L HA 0.379 4.719 4.340 -0.000 0.000 0.228 151 L C 1.695 178.562 176.870 -0.005 0.000 1.123 151 L CA 0.287 55.024 54.840 -0.172 0.000 0.890 151 L CB -0.218 41.539 42.059 -0.502 0.000 1.103 151 L HN 0.581 nan 8.230 nan 0.000 0.468 152 G N 0.988 109.804 108.800 0.028 0.000 2.143 152 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.249 152 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.249 152 G C 0.191 175.133 174.900 0.070 0.000 0.981 152 G CA -0.201 44.938 45.100 0.065 0.000 0.665 152 G HN 0.290 nan 8.290 nan 0.000 0.528 153 I N 0.850 121.450 120.570 0.051 0.000 2.371 153 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 153 I C 0.827 176.945 176.117 0.001 0.000 1.028 153 I CA -0.716 60.593 61.300 0.014 0.000 1.345 153 I CB 1.131 39.089 38.000 -0.069 0.000 1.407 153 I HN 0.127 nan 8.210 nan 0.000 0.501 154 E N 4.955 125.143 120.200 -0.021 0.000 2.465 154 E HA 0.109 4.459 4.350 -0.000 0.000 0.260 154 E C -1.104 175.479 176.600 -0.028 0.000 0.980 154 E CA 0.115 56.509 56.400 -0.010 0.000 0.927 154 E CB 0.684 30.375 29.700 -0.015 0.000 0.934 154 E HN 0.291 nan 8.360 nan 0.000 0.459 155 V N 7.641 127.582 119.914 0.046 0.000 2.417 155 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 155 V C -1.741 174.391 176.094 0.063 0.000 1.024 155 V CA -1.582 60.777 62.300 0.098 0.000 0.861 155 V CB 1.148 33.084 31.823 0.189 0.000 0.985 155 V HN 0.802 nan 8.190 nan 0.000 0.436 156 P HA 0.281 nan 4.420 nan 0.000 0.272 156 P C -0.665 176.665 177.300 0.050 0.000 1.230 156 P CA -0.351 62.772 63.100 0.039 0.000 0.788 156 P CB 1.069 32.788 31.700 0.030 0.000 0.949 157 E N 0.375 120.598 120.200 0.038 0.000 2.133 157 E HA 0.320 4.670 4.350 -0.000 0.000 0.274 157 E C -0.637 175.981 176.600 0.030 0.000 0.930 157 E CA -0.995 55.427 56.400 0.036 0.000 0.770 157 E CB 1.696 31.413 29.700 0.030 0.000 1.104 157 E HN 0.146 nan 8.360 nan 0.000 0.403 158 V N 4.682 124.615 119.914 0.032 0.000 2.455 158 V HA 0.101 4.220 4.120 -0.000 0.000 0.273 158 V C 0.426 176.532 176.094 0.020 0.000 1.045 158 V CA -0.302 62.014 62.300 0.026 0.000 0.976 158 V CB 0.182 32.022 31.823 0.028 0.000 0.993 158 V HN 0.584 nan 8.190 nan 0.000 0.475 159 R N 5.209 125.719 120.500 0.017 0.000 2.297 159 R HA 0.600 4.940 4.340 -0.000 0.000 0.308 159 R C -0.516 175.790 176.300 0.011 0.000 1.029 159 R CA -0.633 55.475 56.100 0.013 0.000 0.929 159 R CB 1.081 31.388 30.300 0.012 0.000 1.046 159 R HN 0.544 nan 8.270 nan 0.000 0.461 160 R N 2.313 122.819 120.500 0.010 0.000 2.664 160 R HA 0.151 4.490 4.340 -0.000 0.000 0.281 160 R C -1.041 175.262 176.300 0.006 0.000 1.383 160 R CA -0.701 55.404 56.100 0.007 0.000 1.563 160 R CB 0.657 30.961 30.300 0.006 0.000 1.131 160 R HN 0.583 nan 8.270 nan 0.000 0.599 161 D N 0.561 120.964 120.400 0.006 0.000 2.488 161 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 161 D C 1.517 177.819 176.300 0.003 0.000 1.138 161 D CA 1.453 55.456 54.000 0.005 0.000 0.873 161 D CB 1.007 41.809 40.800 0.005 0.000 1.183 161 D HN 0.686 nan 8.370 nan 0.000 0.458 162 G N 1.162 109.964 108.800 0.002 0.000 2.199 162 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 162 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 162 G C 0.331 175.231 174.900 0.001 0.000 0.982 162 G CA 0.154 45.254 45.100 0.001 0.000 0.632 162 G HN 0.527 nan 8.290 nan 0.000 0.529 163 L N 3.261 124.484 121.223 0.001 0.000 2.584 163 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 163 L C -1.108 175.762 176.870 -0.001 0.000 1.195 163 L CA -1.557 53.283 54.840 -0.000 0.000 0.920 163 L CB -0.124 41.936 42.059 0.001 0.000 1.173 163 L HN 0.109 nan 8.230 nan 0.000 0.489 164 P HA 0.232 nan 4.420 nan 0.000 0.272 164 P C -0.480 176.818 177.300 -0.002 0.000 1.230 164 P CA -0.373 62.725 63.100 -0.002 0.000 0.788 164 P CB 0.666 32.364 31.700 -0.003 0.000 0.949 165 S N 0.000 115.699 115.700 -0.002 0.000 2.498 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 165 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 165 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517