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 3ehc_1_A DATA FIRST_RESID 2 DATA SEQUENCE QTLNDIYLAY LDSLNHQAFD ELGTFVDDNV EHNGRPFGLS GYRDXLVKDF DATA SEQUENCE ADIPDLRFEA EILVSDATRL AARLFFDCTP KSIFXDLPVN GRRVQFCEHV DATA SEQUENCE FYDFEQAKIR RVWSVLDKVA IERQLG 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 2 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 2 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 3 T N 0.265 114.801 114.554 -0.029 0.000 2.868 3 T HA 0.356 4.705 4.350 -0.002 0.000 0.292 3 T C 1.366 176.002 174.700 -0.106 0.000 1.028 3 T CA -0.660 61.404 62.100 -0.060 0.000 1.059 3 T CB 0.535 69.377 68.868 -0.043 0.000 0.991 3 T HN 0.667 nan 8.240 nan 0.000 0.531 4 L N 1.071 122.173 121.223 -0.201 0.000 2.079 4 L HA -0.124 4.214 4.340 -0.002 0.000 0.210 4 L C 2.828 179.577 176.870 -0.202 0.000 1.081 4 L CA 1.652 56.254 54.840 -0.396 0.000 0.752 4 L CB -0.799 40.922 42.059 -0.563 0.000 0.896 4 L HN 0.771 nan 8.230 nan 0.000 0.433 5 N N 0.022 118.669 118.700 -0.090 0.000 2.069 5 N HA -0.211 4.528 4.740 -0.002 0.000 0.191 5 N C 1.459 177.014 175.510 0.075 0.000 1.031 5 N CA 1.582 54.642 53.050 0.017 0.000 0.852 5 N CB 0.076 38.566 38.487 0.006 0.000 1.018 5 N HN 0.227 nan 8.380 nan 0.000 0.423 6 D N 0.057 120.479 120.400 0.038 0.000 2.097 6 D HA -0.097 4.542 4.640 -0.002 0.000 0.195 6 D C 1.976 178.334 176.300 0.097 0.000 0.989 6 D CA 0.808 54.843 54.000 0.057 0.000 0.827 6 D CB -0.283 40.540 40.800 0.039 0.000 0.966 6 D HN 0.398 nan 8.370 nan 0.000 0.456 7 I N 0.027 120.658 120.570 0.102 0.000 2.208 7 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 7 I C 2.369 178.636 176.117 0.251 0.000 1.097 7 I CA 0.998 62.424 61.300 0.209 0.000 1.363 7 I CB -0.279 37.819 38.000 0.163 0.000 1.051 7 I HN -0.018 nan 8.210 nan 0.000 0.413 8 Y N 1.566 121.909 120.300 0.072 0.000 2.181 8 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 8 Y C 2.289 178.237 175.900 0.080 0.000 1.146 8 Y CA 1.532 59.687 58.100 0.091 0.000 1.164 8 Y CB -0.270 38.213 38.460 0.038 0.000 0.982 8 Y HN 0.010 nan 8.280 nan 0.000 0.515 9 L N -0.613 120.627 121.223 0.027 0.000 2.141 9 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 9 L C 2.705 179.500 176.870 -0.126 0.000 1.094 9 L CA 1.037 55.834 54.840 -0.071 0.000 0.763 9 L CB -0.895 41.177 42.059 0.023 0.000 0.908 9 L HN 0.288 nan 8.230 nan 0.000 0.437 10 A N -0.511 122.268 122.820 -0.068 0.000 1.930 10 A HA -0.268 4.050 4.320 -0.002 0.000 0.217 10 A C 2.196 179.470 177.584 -0.516 0.000 1.175 10 A CA 1.454 53.435 52.037 -0.093 0.000 0.627 10 A CB -0.774 18.335 19.000 0.182 0.000 0.815 10 A HN 0.510 nan 8.150 nan 0.000 0.443 11 Y N 0.603 120.341 120.300 -0.936 0.000 2.145 11 Y HA -0.138 4.410 4.550 -0.002 0.000 0.286 11 Y C 1.855 177.327 175.900 -0.714 0.000 1.145 11 Y CA 1.797 59.113 58.100 -1.308 0.000 1.148 11 Y CB -0.347 37.611 38.460 -0.837 0.000 0.981 11 Y HN 0.185 nan 8.280 nan 0.000 0.507 12 L N 0.279 121.047 121.223 -0.758 0.000 2.083 12 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 12 L C 2.195 178.848 176.870 -0.361 0.000 1.083 12 L CA 1.905 56.358 54.840 -0.645 0.000 0.752 12 L CB -0.738 41.074 42.059 -0.413 0.000 0.899 12 L HN 0.314 nan 8.230 nan 0.000 0.433 13 D N -0.030 120.214 120.400 -0.259 0.000 2.117 13 D HA -0.209 4.430 4.640 -0.002 0.000 0.197 13 D C 2.280 178.557 176.300 -0.039 0.000 0.987 13 D CA 1.542 55.494 54.000 -0.079 0.000 0.829 13 D CB 0.144 40.926 40.800 -0.030 0.000 0.961 13 D HN 0.282 nan 8.370 nan 0.000 0.460 14 S N -0.581 115.001 115.700 -0.196 0.000 2.382 14 S HA -0.147 4.322 4.470 -0.002 0.000 0.228 14 S C 2.014 176.499 174.600 -0.192 0.000 1.027 14 S CA 0.620 58.737 58.200 -0.138 0.000 0.991 14 S CB -0.586 62.548 63.200 -0.110 0.000 0.823 14 S HN 0.218 nan 8.310 nan 0.000 0.469 15 L N 2.916 123.965 121.223 -0.289 0.000 2.017 15 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 15 L C 2.379 179.240 176.870 -0.015 0.000 1.073 15 L CA 1.639 56.385 54.840 -0.158 0.000 0.745 15 L CB -1.362 40.399 42.059 -0.496 0.000 0.894 15 L HN 0.316 nan 8.230 nan 0.000 0.432 16 N N -0.915 117.789 118.700 0.007 0.000 2.272 16 N HA -0.180 4.558 4.740 -0.002 0.000 0.185 16 N C 1.372 176.685 175.510 -0.329 0.000 1.014 16 N CA 1.115 54.162 53.050 -0.005 0.000 0.870 16 N CB -0.303 38.140 38.487 -0.074 0.000 0.975 16 N HN 0.538 nan 8.380 nan 0.000 0.433 17 H N 0.298 119.269 119.070 -0.166 0.000 2.529 17 H HA 0.235 4.790 4.556 -0.002 0.000 0.277 17 H C -0.019 175.052 175.328 -0.428 0.000 1.004 17 H CA -0.116 55.794 56.048 -0.231 0.000 1.167 17 H CB 0.171 29.830 29.762 -0.171 0.000 1.445 17 H HN 0.088 nan 8.280 nan 0.000 0.554 18 Q N -0.353 119.065 119.800 -0.637 0.000 2.457 18 Q HA -0.202 4.137 4.340 -0.002 0.000 0.283 18 Q C -0.164 175.062 176.000 -1.290 0.000 1.234 18 Q CA 0.332 55.352 55.803 -1.306 0.000 0.877 18 Q CB -1.317 26.805 28.738 -1.027 0.000 1.250 18 Q HN 0.560 nan 8.270 nan 0.000 0.481 19 A N 0.212 122.569 122.820 -0.773 0.000 3.056 19 A HA 0.383 4.702 4.320 -0.002 0.000 0.274 19 A C 0.297 177.745 177.584 -0.227 0.000 1.661 19 A CA -0.344 51.461 52.037 -0.387 0.000 1.363 19 A CB -0.489 18.421 19.000 -0.151 0.000 1.139 19 A HN 0.351 nan 8.150 nan 0.000 0.598 20 F N -0.174 119.768 119.950 -0.012 0.000 2.789 20 F HA 0.043 4.569 4.527 -0.002 0.000 0.300 20 F C 1.225 177.043 175.800 0.031 0.000 1.132 20 F CA 0.004 58.016 58.000 0.021 0.000 1.404 20 F CB -0.110 38.892 39.000 0.005 0.000 1.114 20 F HN 0.378 nan 8.300 nan 0.000 0.584 21 D N 0.176 120.660 120.400 0.141 0.000 2.219 21 D HA -0.105 4.534 4.640 -0.002 0.000 0.205 21 D C 1.903 178.252 176.300 0.082 0.000 0.970 21 D CA 0.900 54.953 54.000 0.088 0.000 0.851 21 D CB -0.191 40.632 40.800 0.038 0.000 0.943 21 D HN 0.193 nan 8.370 nan 0.000 0.488 22 E N -0.001 120.261 120.200 0.103 0.000 2.489 22 E HA 0.023 4.372 4.350 -0.002 0.000 0.193 22 E C 1.836 178.541 176.600 0.176 0.000 1.057 22 E CA -0.239 56.224 56.400 0.106 0.000 0.866 22 E CB -0.201 29.578 29.700 0.130 0.000 0.916 22 E HN 0.225 nan 8.360 nan 0.000 0.500 23 L N 1.263 122.629 121.223 0.238 0.000 2.079 23 L HA 0.013 4.352 4.340 -0.002 0.000 0.210 23 L C 2.402 179.385 176.870 0.189 0.000 1.081 23 L CA 2.159 57.190 54.840 0.318 0.000 0.752 23 L CB -0.986 41.246 42.059 0.289 0.000 0.896 23 L HN 0.339 nan 8.230 nan 0.000 0.433 24 G N -2.322 106.519 108.800 0.067 0.000 2.501 24 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.220 24 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.220 24 G C 1.406 176.254 174.900 -0.087 0.000 1.114 24 G CA 1.102 46.196 45.100 -0.010 0.000 0.757 24 G HN 0.435 nan 8.290 nan 0.000 0.559 25 T N 0.637 115.071 114.554 -0.199 0.000 2.788 25 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 25 T C 1.653 176.037 174.700 -0.526 0.000 1.044 25 T CA 1.061 62.873 62.100 -0.479 0.000 1.139 25 T CB -0.238 68.098 68.868 -0.886 0.000 0.867 25 T HN 0.358 nan 8.240 nan 0.000 0.454 26 F N -0.145 119.832 119.950 0.045 0.000 2.717 26 F HA 0.382 4.907 4.527 -0.002 0.000 0.297 26 F C 0.424 176.151 175.800 -0.122 0.000 1.113 26 F CA -0.465 57.550 58.000 0.026 0.000 1.319 26 F CB 0.562 39.655 39.000 0.155 0.000 1.097 26 F HN -0.164 nan 8.300 nan 0.000 0.595 27 V N 0.238 120.149 119.914 -0.004 0.000 2.588 27 V HA 0.211 4.330 4.120 -0.002 0.000 0.304 27 V C -0.793 175.227 176.094 -0.123 0.000 1.042 27 V CA -1.380 60.813 62.300 -0.179 0.000 0.877 27 V CB 1.890 33.512 31.823 -0.335 0.000 0.996 27 V HN -0.088 nan 8.190 nan 0.000 0.425 28 D N 2.580 122.906 120.400 -0.123 0.000 2.400 28 D HA 0.038 4.677 4.640 -0.002 0.000 0.238 28 D C 0.893 177.165 176.300 -0.046 0.000 1.157 28 D CA 0.059 54.021 54.000 -0.064 0.000 0.889 28 D CB 0.980 41.750 40.800 -0.051 0.000 1.199 28 D HN 0.590 nan 8.370 nan 0.000 0.436 29 D N 1.299 121.687 120.400 -0.021 0.000 2.182 29 D HA -0.143 4.496 4.640 -0.002 0.000 0.201 29 D C 0.463 176.772 176.300 0.015 0.000 0.986 29 D CA 1.076 55.072 54.000 -0.006 0.000 0.847 29 D CB -0.015 40.784 40.800 -0.001 0.000 0.942 29 D HN 0.361 nan 8.370 nan 0.000 0.467 30 N N 0.318 119.030 118.700 0.021 0.000 2.321 30 N HA 0.038 4.776 4.740 -0.002 0.000 0.242 30 N C -0.241 175.304 175.510 0.058 0.000 1.141 30 N CA -0.137 52.940 53.050 0.044 0.000 0.864 30 N CB 1.236 39.741 38.487 0.031 0.000 1.100 30 N HN -0.013 nan 8.380 nan 0.000 0.510 31 V N 1.210 121.162 119.914 0.064 0.000 2.720 31 V HA -0.091 4.028 4.120 -0.002 0.000 0.307 31 V C 0.443 176.651 176.094 0.191 0.000 1.071 31 V CA 0.444 62.796 62.300 0.087 0.000 1.199 31 V CB 0.584 32.432 31.823 0.042 0.000 0.900 31 V HN 0.311 nan 8.190 nan 0.000 0.494 32 E N 5.806 126.037 120.200 0.051 0.000 2.187 32 E HA 0.364 4.713 4.350 -0.002 0.000 0.268 32 E C -1.095 175.392 176.600 -0.189 0.000 0.896 32 E CA -0.742 55.605 56.400 -0.088 0.000 0.766 32 E CB 0.985 30.587 29.700 -0.162 0.000 1.142 32 E HN 0.887 nan 8.360 nan 0.000 0.408 33 H N 4.983 123.769 119.070 -0.473 0.000 2.589 33 H HA 0.215 4.770 4.556 -0.001 0.000 0.335 33 H C -0.627 174.412 175.328 -0.481 0.000 1.019 33 H CA -0.411 55.376 56.048 -0.434 0.000 1.213 33 H CB 0.661 30.223 29.762 -0.332 0.000 1.472 33 H HN 0.698 nan 8.280 nan 0.000 0.508 34 N N 3.469 121.741 118.700 -0.713 0.000 2.714 34 N HA -0.197 4.542 4.740 -0.002 0.000 0.252 34 N C 1.137 176.485 175.510 -0.270 0.000 1.014 34 N CA 1.581 54.381 53.050 -0.416 0.000 0.735 34 N CB -1.342 36.993 38.487 -0.254 0.000 0.924 34 N HN 1.058 nan 8.380 nan 0.000 0.540 35 G N -1.328 107.286 108.800 -0.309 0.000 2.184 35 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.264 35 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.264 35 G C 0.151 174.938 174.900 -0.188 0.000 0.975 35 G CA 0.535 45.527 45.100 -0.180 0.000 0.642 35 G HN 0.573 nan 8.290 nan 0.000 0.536 36 R N 1.287 121.609 120.500 -0.298 0.000 2.196 36 R HA 0.396 4.734 4.340 -0.002 0.000 0.340 36 R C -2.303 173.797 176.300 -0.334 0.000 1.043 36 R CA -1.542 54.365 56.100 -0.322 0.000 0.883 36 R CB 1.275 31.279 30.300 -0.492 0.000 1.078 36 R HN 0.109 nan 8.270 nan 0.000 0.462 37 P HA 0.020 nan 4.420 nan 0.000 0.225 37 P C -0.279 177.117 177.300 0.160 0.000 1.813 37 P CA -0.131 62.970 63.100 0.001 0.000 1.013 37 P CB -0.010 31.695 31.700 0.007 0.000 1.961 38 F N -0.071 119.898 119.950 0.033 0.000 2.695 38 F HA 0.516 5.042 4.527 -0.001 0.000 0.303 38 F C 0.658 176.486 175.800 0.047 0.000 1.091 38 F CA -1.552 56.469 58.000 0.035 0.000 1.300 38 F CB -1.108 37.910 39.000 0.029 0.000 1.071 38 F HN 0.310 nan 8.300 nan 0.000 0.578 39 G N 1.749 110.786 108.800 0.395 0.000 2.855 39 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.352 39 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.352 39 G C 0.163 175.093 174.900 0.050 0.000 1.415 39 G CA -0.135 45.059 45.100 0.156 0.000 0.871 39 G HN 0.580 nan 8.290 nan 0.000 0.543 40 L N 0.737 121.964 121.223 0.007 0.000 2.042 40 L HA 0.021 4.359 4.340 -0.002 0.000 0.210 40 L C 2.958 179.788 176.870 -0.066 0.000 1.076 40 L CA 3.398 58.220 54.840 -0.030 0.000 0.749 40 L CB -0.812 41.231 42.059 -0.027 0.000 0.893 40 L HN 1.098 nan 8.230 nan 0.000 0.432 41 S N -0.731 114.919 115.700 -0.082 0.000 2.368 41 S HA -0.108 4.361 4.470 -0.002 0.000 0.224 41 S C 2.044 176.505 174.600 -0.233 0.000 1.029 41 S CA 1.146 59.281 58.200 -0.110 0.000 0.988 41 S CB -0.833 62.327 63.200 -0.068 0.000 0.838 41 S HN 0.661 nan 8.310 nan 0.000 0.462 42 G N -0.751 107.818 108.800 -0.384 0.000 2.422 42 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 42 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 42 G C 1.297 175.464 174.900 -1.221 0.000 1.146 42 G CA 0.928 45.557 45.100 -0.786 0.000 0.769 42 G HN 0.600 nan 8.290 nan 0.000 0.547 43 Y N 0.864 120.433 120.300 -1.218 0.000 2.200 43 Y HA -0.023 4.526 4.550 -0.003 0.000 0.290 43 Y C 2.970 178.641 175.900 -0.382 0.000 1.137 43 Y CA 1.847 59.542 58.100 -0.676 0.000 1.163 43 Y CB -0.132 38.196 38.460 -0.219 0.000 0.988 43 Y HN 0.118 nan 8.280 nan 0.000 0.518 44 R N 0.587 121.021 120.500 -0.109 0.000 2.081 44 R HA -0.126 4.212 4.340 -0.002 0.000 0.235 44 R C 0.295 176.420 176.300 -0.293 0.000 1.131 44 R CA 1.384 57.366 56.100 -0.196 0.000 0.960 44 R CB -0.471 29.765 30.300 -0.107 0.000 0.856 44 R HN 0.269 nan 8.270 nan 0.000 0.436 48 V N 1.227 120.985 119.914 -0.259 0.000 2.332 48 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 48 V C 2.426 178.571 176.094 0.086 0.000 1.055 48 V CA 2.528 64.809 62.300 -0.033 0.000 1.038 48 V CB -0.410 31.375 31.823 -0.064 0.000 0.651 48 V HN 0.337 nan 8.190 nan 0.000 0.450 49 K N -0.327 120.084 120.400 0.018 0.000 2.057 49 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 49 K C 1.893 178.521 176.600 0.046 0.000 1.050 49 K CA 1.654 57.960 56.287 0.031 0.000 0.935 49 K CB -0.225 32.273 32.500 -0.002 0.000 0.715 49 K HN 0.443 nan 8.250 nan 0.000 0.439 50 D N 0.303 120.723 120.400 0.033 0.000 2.116 50 D HA -0.191 4.448 4.640 -0.002 0.000 0.193 50 D C 1.714 177.971 176.300 -0.071 0.000 0.998 50 D CA 1.326 55.308 54.000 -0.031 0.000 0.836 50 D CB -0.343 40.425 40.800 -0.054 0.000 0.951 50 D HN 0.199 nan 8.370 nan 0.000 0.449 51 F N 0.939 120.925 119.950 0.060 0.000 2.325 51 F HA 0.022 4.548 4.527 -0.002 0.000 0.299 51 F C 2.411 178.234 175.800 0.038 0.000 1.090 51 F CA 0.709 58.755 58.000 0.078 0.000 1.392 51 F CB -0.245 38.860 39.000 0.175 0.000 1.053 51 F HN -0.089 nan 8.300 nan 0.000 0.521 52 A N -0.213 122.723 122.820 0.193 0.000 1.930 52 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 52 A C 1.868 179.481 177.584 0.047 0.000 1.175 52 A CA 1.891 53.993 52.037 0.108 0.000 0.627 52 A CB -0.613 18.437 19.000 0.084 0.000 0.815 52 A HN 0.217 nan 8.150 nan 0.000 0.443 53 D N -0.480 119.929 120.400 0.015 0.000 2.183 53 D HA 0.042 4.681 4.640 -0.002 0.000 0.203 53 D C 0.435 176.679 176.300 -0.094 0.000 0.969 53 D CA 0.982 54.964 54.000 -0.029 0.000 0.842 53 D CB 0.039 40.828 40.800 -0.019 0.000 0.957 53 D HN 0.473 nan 8.370 nan 0.000 0.484 54 I N 0.289 120.781 120.570 -0.129 0.000 2.714 54 I HA 0.146 4.314 4.170 -0.002 0.000 0.276 54 I C -2.102 173.939 176.117 -0.126 0.000 1.196 54 I CA -1.555 59.623 61.300 -0.203 0.000 1.068 54 I CB 2.467 40.244 38.000 -0.373 0.000 1.291 54 I HN -0.324 nan 8.210 nan 0.000 0.530 55 P HA -0.181 nan 4.420 nan 0.000 0.218 55 P C 0.828 178.172 177.300 0.073 0.000 1.148 55 P CA 1.372 64.512 63.100 0.066 0.000 0.822 55 P CB 0.048 31.773 31.700 0.042 0.000 0.784 56 D N -1.315 119.077 120.400 -0.015 0.000 2.336 56 D HA 0.002 4.640 4.640 -0.002 0.000 0.228 56 D C 0.455 176.711 176.300 -0.074 0.000 1.120 56 D CA -0.357 53.630 54.000 -0.021 0.000 0.839 56 D CB -0.879 39.896 40.800 -0.042 0.000 0.932 56 D HN 0.053 nan 8.370 nan 0.000 0.509 57 L N 1.213 122.338 121.223 -0.164 0.000 2.540 57 L HA 0.200 4.539 4.340 -0.002 0.000 0.276 57 L C 0.003 176.785 176.870 -0.146 0.000 1.212 57 L CA 0.637 55.275 54.840 -0.338 0.000 0.893 57 L CB 0.120 41.705 42.059 -0.790 0.000 1.138 57 L HN 0.103 nan 8.230 nan 0.000 0.491 58 R N 3.688 124.084 120.500 -0.174 0.000 2.584 58 R HA 0.466 4.805 4.340 -0.002 0.000 0.276 58 R C -1.782 174.385 176.300 -0.222 0.000 1.046 58 R CA -0.571 55.497 56.100 -0.053 0.000 0.906 58 R CB 0.979 31.255 30.300 -0.039 0.000 1.215 58 R HN 0.479 nan 8.270 nan 0.000 0.449 59 F N 2.226 122.172 119.950 -0.007 0.000 2.404 59 F HA 0.398 4.923 4.527 -0.003 0.000 0.354 59 F C 0.048 175.758 175.800 -0.150 0.000 1.122 59 F CA -0.314 57.628 58.000 -0.096 0.000 1.080 59 F CB 1.817 40.811 39.000 -0.010 0.000 1.131 59 F HN 0.478 nan 8.300 nan 0.000 0.471 60 E N 2.286 122.420 120.200 -0.110 0.000 2.287 60 E HA 0.680 5.029 4.350 -0.002 0.000 0.274 60 E C -1.518 175.071 176.600 -0.019 0.000 0.896 60 E CA -0.754 55.621 56.400 -0.041 0.000 0.788 60 E CB 1.478 31.157 29.700 -0.036 0.000 1.244 60 E HN 0.668 nan 8.360 nan 0.000 0.408 61 A N 4.078 126.939 122.820 0.068 0.000 2.309 61 A HA 0.252 4.571 4.320 -0.002 0.000 0.290 61 A C 0.517 178.142 177.584 0.067 0.000 1.206 61 A CA -0.232 51.874 52.037 0.115 0.000 0.850 61 A CB 0.543 19.668 19.000 0.210 0.000 1.118 61 A HN 0.884 nan 8.150 nan 0.000 0.523 62 E N 1.679 121.913 120.200 0.057 0.000 2.250 62 E HA 0.117 4.466 4.350 -0.002 0.000 0.192 62 E C -0.291 176.318 176.600 0.015 0.000 0.986 62 E CA 0.820 57.234 56.400 0.023 0.000 0.849 62 E CB 0.155 29.864 29.700 0.015 0.000 0.797 62 E HN 0.763 nan 8.360 nan 0.000 0.482 63 I N 1.263 121.844 120.570 0.019 0.000 2.656 63 I HA 0.314 4.483 4.170 -0.002 0.000 0.292 63 I C -1.012 175.102 176.117 -0.006 0.000 1.144 63 I CA -0.654 60.641 61.300 -0.009 0.000 1.038 63 I CB 2.125 40.095 38.000 -0.049 0.000 1.244 63 I HN -0.145 nan 8.210 nan 0.000 0.420 64 L N 6.215 127.433 121.223 -0.008 0.000 2.381 64 L HA 0.686 5.024 4.340 -0.002 0.000 0.274 64 L C -1.013 175.831 176.870 -0.044 0.000 0.988 64 L CA -0.917 53.910 54.840 -0.023 0.000 0.824 64 L CB 2.286 44.357 42.059 0.021 0.000 1.263 64 L HN 0.261 nan 8.230 nan 0.000 0.410 65 V N 1.789 121.660 119.914 -0.072 0.000 2.531 65 V HA 0.703 4.822 4.120 -0.002 0.000 0.301 65 V C -0.287 175.780 176.094 -0.045 0.000 1.034 65 V CA -0.408 61.861 62.300 -0.053 0.000 0.865 65 V CB 1.880 33.670 31.823 -0.054 0.000 0.995 65 V HN 0.897 nan 8.190 nan 0.000 0.424 66 S N 2.266 117.949 115.700 -0.028 0.000 2.579 66 S HA 0.891 5.360 4.470 -0.002 0.000 0.272 66 S C -1.142 173.452 174.600 -0.010 0.000 1.141 66 S CA -0.790 57.397 58.200 -0.022 0.000 0.843 66 S CB 2.776 65.938 63.200 -0.063 0.000 1.122 66 S HN 0.796 nan 8.310 nan 0.000 0.468 67 D N 0.603 121.003 120.400 0.002 0.000 2.961 67 D HA 0.698 5.337 4.640 -0.002 0.000 0.257 67 D C 1.335 177.629 176.300 -0.010 0.000 1.211 67 D CA -0.180 53.822 54.000 0.003 0.000 1.066 67 D CB 0.031 40.846 40.800 0.025 0.000 1.291 67 D HN 0.680 nan 8.370 nan 0.000 0.629 68 A N -1.020 121.803 122.820 0.004 0.000 1.929 68 A HA 0.054 4.373 4.320 -0.002 0.000 0.216 68 A C 1.878 179.467 177.584 0.009 0.000 1.176 68 A CA 2.677 54.712 52.037 -0.002 0.000 0.628 68 A CB -1.049 17.957 19.000 0.011 0.000 0.816 68 A HN 0.712 nan 8.150 nan 0.000 0.444 69 T N -4.520 110.067 114.554 0.056 0.000 2.975 69 T HA 0.382 4.731 4.350 -0.002 0.000 0.257 69 T C 0.650 175.486 174.700 0.226 0.000 1.003 69 T CA -0.372 61.803 62.100 0.125 0.000 0.932 69 T CB 0.193 69.135 68.868 0.125 0.000 1.087 69 T HN 0.332 nan 8.240 nan 0.000 0.512 70 R N 0.177 120.790 120.500 0.189 0.000 2.795 70 R HA 0.799 5.138 4.340 -0.002 0.000 0.275 70 R C -1.911 174.515 176.300 0.210 0.000 0.981 70 R CA -0.897 55.374 56.100 0.286 0.000 0.917 70 R CB 2.551 33.002 30.300 0.252 0.000 1.202 70 R HN 0.236 nan 8.270 nan 0.000 0.469 71 L N 0.772 122.174 121.223 0.298 0.000 2.431 71 L HA 0.772 5.111 4.340 -0.002 0.000 0.266 71 L C -1.517 175.415 176.870 0.104 0.000 0.978 71 L CA -0.464 54.454 54.840 0.130 0.000 0.822 71 L CB 2.092 44.166 42.059 0.026 0.000 1.310 71 L HN 0.846 nan 8.230 nan 0.000 0.409 72 A N 3.883 126.635 122.820 -0.112 0.000 2.331 72 A HA 0.927 5.246 4.320 -0.002 0.000 0.320 72 A C -0.871 176.564 177.584 -0.247 0.000 1.138 72 A CA -0.134 51.669 52.037 -0.390 0.000 0.790 72 A CB 1.526 20.059 19.000 -0.779 0.000 1.206 72 A HN 0.922 nan 8.150 nan 0.000 0.470 73 A N 2.246 124.974 122.820 -0.153 0.000 2.355 73 A HA 0.742 5.060 4.320 -0.002 0.000 0.317 73 A C -0.104 177.486 177.584 0.009 0.000 1.094 73 A CA -0.696 51.337 52.037 -0.006 0.000 0.764 73 A CB 0.844 19.960 19.000 0.194 0.000 1.230 73 A HN 0.926 nan 8.150 nan 0.000 0.448 74 R N 3.167 123.662 120.500 -0.008 0.000 2.198 74 R HA 0.586 4.925 4.340 -0.002 0.000 0.339 74 R C -1.578 174.815 176.300 0.154 0.000 1.020 74 R CA -0.304 55.840 56.100 0.073 0.000 0.864 74 R CB 0.212 30.485 30.300 -0.045 0.000 1.105 74 R HN 0.698 nan 8.270 nan 0.000 0.463 75 L N 5.268 126.615 121.223 0.205 0.000 2.317 75 L HA 0.483 4.822 4.340 -0.002 0.000 0.281 75 L C -0.611 176.196 176.870 -0.106 0.000 1.024 75 L CA -0.928 53.925 54.840 0.021 0.000 0.810 75 L CB 1.379 43.456 42.059 0.030 0.000 1.240 75 L HN 0.548 nan 8.230 nan 0.000 0.427 76 F N 3.376 123.074 119.950 -0.421 0.000 2.458 76 F HA 0.620 5.145 4.527 -0.002 0.000 0.336 76 F C -1.175 174.187 175.800 -0.729 0.000 1.114 76 F CA -0.746 57.018 58.000 -0.392 0.000 0.987 76 F CB 0.922 39.802 39.000 -0.200 0.000 1.130 76 F HN 0.096 nan 8.300 nan 0.000 0.458 77 F N 4.206 123.382 119.950 -1.289 0.000 2.482 77 F HA 0.342 4.868 4.527 -0.002 0.000 0.331 77 F C -0.585 174.359 175.800 -1.428 0.000 1.115 77 F CA -0.850 56.383 58.000 -1.278 0.000 0.955 77 F CB 1.588 39.729 39.000 -1.431 0.000 1.136 77 F HN 0.346 nan 8.300 nan 0.000 0.452 78 D N 3.272 123.237 120.400 -0.725 0.000 2.421 78 D HA 0.543 5.182 4.640 -0.002 0.000 0.254 78 D C -1.109 175.050 176.300 -0.235 0.000 1.238 78 D CA -0.140 53.609 54.000 -0.418 0.000 0.919 78 D CB 0.990 41.661 40.800 -0.215 0.000 1.152 78 D HN 0.689 nan 8.370 nan 0.000 0.552 79 C N 0.566 119.756 119.300 -0.183 0.000 3.314 79 C HA 0.829 5.288 4.460 -0.002 0.000 0.344 79 C C -0.721 174.196 174.990 -0.122 0.000 1.461 79 C CA -0.691 58.233 59.018 -0.158 0.000 1.249 79 C CB 1.513 29.116 27.740 -0.229 0.000 1.632 79 C HN 0.444 nan 8.230 nan 0.000 0.452 80 T N 1.884 116.354 114.554 -0.141 0.000 3.226 80 T HA 0.442 4.791 4.350 -0.002 0.000 0.378 80 T C -2.942 171.666 174.700 -0.153 0.000 1.380 80 T CA -0.356 61.676 62.100 -0.113 0.000 1.396 80 T CB 0.366 69.191 68.868 -0.072 0.000 1.044 80 T HN 0.673 nan 8.240 nan 0.000 0.586 81 P HA 0.170 nan 4.420 nan 0.000 0.264 81 P C 0.747 177.982 177.300 -0.109 0.000 1.193 81 P CA -0.144 62.812 63.100 -0.240 0.000 0.763 81 P CB 0.838 32.319 31.700 -0.366 0.000 0.810 82 K N 0.754 121.108 120.400 -0.077 0.000 2.148 82 K HA -0.041 4.278 4.320 -0.002 0.000 0.204 82 K C 1.282 177.871 176.600 -0.018 0.000 1.050 82 K CA 1.221 57.486 56.287 -0.037 0.000 0.942 82 K CB 0.077 32.564 32.500 -0.023 0.000 0.724 82 K HN 0.420 nan 8.250 nan 0.000 0.446 83 S N -1.025 114.670 115.700 -0.009 0.000 4.323 83 S HA 0.374 4.843 4.470 -0.002 0.000 0.245 83 S C -0.933 173.686 174.600 0.032 0.000 1.102 83 S CA -0.799 57.406 58.200 0.009 0.000 1.550 83 S CB 0.180 63.386 63.200 0.010 0.000 1.359 83 S HN 0.003 nan 8.310 nan 0.000 0.725 84 I N 2.395 122.988 120.570 0.038 0.000 2.441 84 I HA 0.395 4.564 4.170 -0.002 0.000 0.287 84 I C -0.548 175.636 176.117 0.111 0.000 1.049 84 I CA -0.007 61.321 61.300 0.047 0.000 1.381 84 I CB 0.816 38.823 38.000 0.011 0.000 1.409 84 I HN 0.474 nan 8.210 nan 0.000 0.523 88 L N 1.617 122.788 121.223 -0.087 0.000 2.342 88 L HA 0.469 4.808 4.340 -0.002 0.000 0.271 88 L C -2.186 174.678 176.870 -0.009 0.000 1.008 88 L CA -1.815 52.996 54.840 -0.049 0.000 0.818 88 L CB 2.080 44.105 42.059 -0.057 0.000 1.296 88 L HN -0.283 nan 8.230 nan 0.000 0.427 89 P HA 0.093 nan 4.420 nan 0.000 0.219 89 P C 0.714 178.022 177.300 0.013 0.000 1.832 89 P CA -0.171 62.932 63.100 0.005 0.000 1.014 89 P CB 0.602 32.301 31.700 -0.002 0.000 1.939 90 V N 1.202 121.133 119.914 0.029 0.000 2.270 90 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 90 V C 0.847 176.946 176.094 0.009 0.000 1.043 90 V CA 1.206 63.522 62.300 0.027 0.000 1.014 90 V CB -1.367 30.485 31.823 0.048 0.000 0.645 90 V HN 0.480 nan 8.190 nan 0.000 0.447 91 N N 0.192 118.896 118.700 0.006 0.000 2.714 91 N HA -0.199 4.540 4.740 -0.002 0.000 0.253 91 N C 0.901 176.407 175.510 -0.007 0.000 1.024 91 N CA 1.283 54.333 53.050 -0.001 0.000 0.726 91 N CB -1.523 36.965 38.487 0.002 0.000 0.908 91 N HN 0.957 nan 8.380 nan 0.000 0.542 92 G N -1.139 107.650 108.800 -0.018 0.000 2.159 92 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.256 92 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.256 92 G C 0.164 175.054 174.900 -0.018 0.000 0.977 92 G CA 0.415 45.503 45.100 -0.021 0.000 0.652 92 G HN 0.594 nan 8.290 nan 0.000 0.531 93 R N 0.087 120.580 120.500 -0.013 0.000 2.390 93 R HA 0.466 4.805 4.340 -0.002 0.000 0.291 93 R C 0.740 177.033 176.300 -0.011 0.000 1.070 93 R CA -0.629 55.468 56.100 -0.005 0.000 1.014 93 R CB 0.759 31.063 30.300 0.006 0.000 1.007 93 R HN 0.258 nan 8.270 nan 0.000 0.466 94 R N 2.418 122.916 120.500 -0.005 0.000 2.347 94 R HA 0.189 4.527 4.340 -0.002 0.000 0.304 94 R C -0.522 175.790 176.300 0.021 0.000 1.072 94 R CA -0.273 55.823 56.100 -0.006 0.000 0.980 94 R CB 0.558 30.855 30.300 -0.005 0.000 0.986 94 R HN 0.483 nan 8.270 nan 0.000 0.448 95 V N 1.256 121.191 119.914 0.036 0.000 2.962 95 V HA 0.556 4.675 4.120 -0.002 0.000 0.313 95 V C -1.300 174.860 176.094 0.109 0.000 1.099 95 V CA -1.153 61.210 62.300 0.104 0.000 0.971 95 V CB 2.266 34.178 31.823 0.148 0.000 1.028 95 V HN 0.635 nan 8.190 nan 0.000 0.430 96 Q N 3.211 123.097 119.800 0.145 0.000 2.333 96 Q HA 0.882 5.221 4.340 -0.002 0.000 0.267 96 Q C -0.968 175.157 176.000 0.209 0.000 1.012 96 Q CA -0.177 55.637 55.803 0.018 0.000 0.824 96 Q CB 2.145 30.975 28.738 0.154 0.000 1.290 96 Q HN 0.918 nan 8.270 nan 0.000 0.449 97 F N -1.731 118.203 119.950 -0.027 0.000 2.713 97 F HA 0.805 5.330 4.527 -0.003 0.000 0.311 97 F C -1.350 174.552 175.800 0.170 0.000 1.141 97 F CA -1.353 56.708 58.000 0.101 0.000 0.939 97 F CB 0.602 39.663 39.000 0.101 0.000 1.325 97 F HN 0.474 nan 8.300 nan 0.000 0.453 98 C N 0.824 120.332 119.300 0.347 0.000 2.486 98 C HA 0.753 5.212 4.460 -0.002 0.000 0.348 98 C C -0.437 174.815 174.990 0.437 0.000 1.203 98 C CA -0.495 58.719 59.018 0.326 0.000 1.911 98 C CB 1.566 29.482 27.740 0.293 0.000 2.340 98 C HN 0.902 nan 8.230 nan 0.000 0.511 99 E N 0.243 120.728 120.200 0.474 0.000 2.210 99 E HA 0.379 4.728 4.350 -0.002 0.000 0.266 99 E C -1.348 175.548 176.600 0.493 0.000 0.883 99 E CA -0.323 56.357 56.400 0.467 0.000 0.761 99 E CB 0.888 30.964 29.700 0.626 0.000 1.156 99 E HN 0.827 nan 8.360 nan 0.000 0.412 100 H N 2.456 121.666 119.070 0.233 0.000 2.551 100 H HA 0.460 5.015 4.556 -0.002 0.000 0.321 100 H C -1.075 174.350 175.328 0.161 0.000 1.028 100 H CA -0.983 55.162 56.048 0.161 0.000 1.215 100 H CB 2.057 31.910 29.762 0.152 0.000 1.414 100 H HN 0.193 nan 8.280 nan 0.000 0.480 101 V N 5.598 125.610 119.914 0.162 0.000 2.760 101 V HA 0.401 4.520 4.120 -0.002 0.000 0.309 101 V C -1.577 174.419 176.094 -0.162 0.000 1.077 101 V CA -0.626 61.722 62.300 0.080 0.000 0.910 101 V CB 1.470 33.350 31.823 0.094 0.000 1.008 101 V HN 0.506 nan 8.190 nan 0.000 0.424 102 F N 6.105 126.027 119.950 -0.047 0.000 2.443 102 F HA 0.700 5.225 4.527 -0.004 0.000 0.335 102 F C -0.616 175.156 175.800 -0.046 0.000 1.104 102 F CA -0.439 57.597 58.000 0.060 0.000 1.013 102 F CB 1.752 40.845 39.000 0.155 0.000 1.136 102 F HN 0.424 nan 8.300 nan 0.000 0.470 103 Y N 1.041 121.562 120.300 0.369 0.000 2.376 103 Y HA 0.379 4.927 4.550 -0.003 0.000 0.340 103 Y C -0.477 175.610 175.900 0.311 0.000 0.965 103 Y CA -1.194 57.038 58.100 0.219 0.000 1.078 103 Y CB 1.306 39.775 38.460 0.015 0.000 1.193 103 Y HN 0.411 nan 8.280 nan 0.000 0.452 104 D N 2.736 123.357 120.400 0.369 0.000 2.232 104 D HA 0.310 4.949 4.640 -0.002 0.000 0.242 104 D C -1.095 175.297 176.300 0.153 0.000 1.093 104 D CA -0.051 54.144 54.000 0.326 0.000 0.845 104 D CB 0.642 41.625 40.800 0.305 0.000 1.124 104 D HN 0.209 nan 8.370 nan 0.000 0.467 105 F N 1.132 121.168 119.950 0.143 0.000 2.422 105 F HA 0.350 4.875 4.527 -0.003 0.000 0.333 105 F C 0.836 176.678 175.800 0.070 0.000 1.095 105 F CA -0.554 57.500 58.000 0.089 0.000 1.038 105 F CB 1.484 40.524 39.000 0.067 0.000 1.156 105 F HN 0.090 nan 8.300 nan 0.000 0.483 106 E N 0.509 120.837 120.200 0.214 0.000 2.241 106 E HA 0.302 4.651 4.350 -0.002 0.000 0.263 106 E C -1.080 175.595 176.600 0.125 0.000 0.882 106 E CA -0.515 55.969 56.400 0.140 0.000 0.769 106 E CB 1.735 31.485 29.700 0.083 0.000 1.185 106 E HN 0.491 nan 8.360 nan 0.000 0.415 107 Q N 1.159 121.024 119.800 0.108 0.000 2.452 107 Q HA -0.296 4.043 4.340 -0.002 0.000 0.318 107 Q C 0.463 176.522 176.000 0.099 0.000 1.386 107 Q CA 0.983 56.834 55.803 0.079 0.000 0.872 107 Q CB -2.400 26.367 28.738 0.049 0.000 1.151 107 Q HN 1.242 nan 8.270 nan 0.000 0.417 108 A N -2.898 120.014 122.820 0.153 0.000 3.021 108 A HA -0.270 4.049 4.320 -0.002 0.000 0.257 108 A C 0.384 178.160 177.584 0.320 0.000 1.277 108 A CA 1.983 54.131 52.037 0.184 0.000 1.012 108 A CB -1.149 17.900 19.000 0.083 0.000 1.147 108 A HN 0.640 nan 8.150 nan 0.000 0.861 109 K N -0.665 119.917 120.400 0.304 0.000 2.375 109 K HA 0.712 5.030 4.320 -0.002 0.000 0.249 109 K C -0.324 176.198 176.600 -0.131 0.000 0.942 109 K CA -0.899 55.467 56.287 0.131 0.000 0.806 109 K CB 1.923 34.435 32.500 0.021 0.000 1.227 109 K HN 0.321 nan 8.250 nan 0.000 0.430 110 I N 2.704 122.998 120.570 -0.459 0.000 2.587 110 I HA -0.018 4.151 4.170 -0.002 0.000 0.284 110 I C 1.346 177.280 176.117 -0.305 0.000 1.134 110 I CA 0.360 61.265 61.300 -0.659 0.000 1.410 110 I CB 0.392 38.031 38.000 -0.603 0.000 1.392 110 I HN 0.580 nan 8.210 nan 0.000 0.545 111 R N 5.561 125.932 120.500 -0.214 0.000 2.225 111 R HA 0.321 4.659 4.340 -0.002 0.000 0.194 111 R C 0.076 176.310 176.300 -0.109 0.000 0.949 111 R CA 0.637 56.676 56.100 -0.101 0.000 1.088 111 R CB 0.560 30.842 30.300 -0.031 0.000 1.106 111 R HN 0.528 nan 8.270 nan 0.000 0.566 112 R N -0.291 120.114 120.500 -0.160 0.000 2.604 112 R HA 0.553 4.892 4.340 -0.002 0.000 0.281 112 R C -1.644 174.328 176.300 -0.547 0.000 1.020 112 R CA -0.868 54.992 56.100 -0.398 0.000 0.899 112 R CB 2.895 32.921 30.300 -0.456 0.000 1.205 112 R HN -0.094 nan 8.270 nan 0.000 0.450 113 V N 2.391 121.835 119.914 -0.784 0.000 2.638 113 V HA 0.520 4.639 4.120 -0.002 0.000 0.306 113 V C -0.879 174.641 176.094 -0.956 0.000 1.052 113 V CA -0.846 61.079 62.300 -0.626 0.000 0.885 113 V CB 2.121 33.808 31.823 -0.227 0.000 0.999 113 V HN 0.647 nan 8.190 nan 0.000 0.424 114 W N 2.591 123.757 121.300 -0.222 0.000 2.475 114 W HA 0.624 5.286 4.660 0.004 0.000 0.320 114 W C -0.013 176.449 176.519 -0.096 0.000 1.022 114 W CA -0.460 56.783 57.345 -0.170 0.000 1.240 114 W CB 2.121 31.530 29.460 -0.085 0.000 1.328 114 W HN 0.544 nan 8.180 nan 0.000 0.439 115 S N 2.619 118.338 115.700 0.033 0.000 2.500 115 S HA 0.751 5.220 4.470 -0.002 0.000 0.301 115 S C -1.223 173.462 174.600 0.142 0.000 1.092 115 S CA -0.378 57.890 58.200 0.113 0.000 1.030 115 S CB 1.477 64.742 63.200 0.108 0.000 1.031 115 S HN 0.188 nan 8.310 nan 0.000 0.483 116 V N 6.008 126.035 119.914 0.189 0.000 2.531 116 V HA 0.514 4.633 4.120 -0.002 0.000 0.301 116 V C -0.502 175.678 176.094 0.142 0.000 1.034 116 V CA -0.702 61.679 62.300 0.135 0.000 0.865 116 V CB 1.568 33.464 31.823 0.122 0.000 0.995 116 V HN 0.836 nan 8.190 nan 0.000 0.424 117 L N 2.652 123.932 121.223 0.094 0.000 2.334 117 L HA 0.569 4.908 4.340 -0.002 0.000 0.275 117 L C -0.037 176.855 176.870 0.038 0.000 1.036 117 L CA -0.663 54.245 54.840 0.115 0.000 0.807 117 L CB 1.515 43.615 42.059 0.068 0.000 1.231 117 L HN 0.525 nan 8.230 nan 0.000 0.438 118 D N 1.746 122.204 120.400 0.097 0.000 2.508 118 D HA 0.019 4.658 4.640 -0.002 0.000 0.224 118 D C 0.924 177.214 176.300 -0.016 0.000 1.171 118 D CA 0.187 54.216 54.000 0.049 0.000 1.006 118 D CB 0.622 41.490 40.800 0.114 0.000 1.073 118 D HN 0.448 nan 8.370 nan 0.000 0.513 119 K N 1.648 121.997 120.400 -0.086 0.000 2.097 119 K HA -0.108 4.210 4.320 -0.002 0.000 0.206 119 K C 1.559 178.115 176.600 -0.074 0.000 1.049 119 K CA 0.870 57.073 56.287 -0.139 0.000 0.933 119 K CB 0.256 32.668 32.500 -0.146 0.000 0.717 119 K HN 0.199 nan 8.250 nan 0.000 0.442 120 V N 1.272 121.166 119.914 -0.033 0.000 2.343 120 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 120 V C 2.414 178.517 176.094 0.016 0.000 1.051 120 V CA 1.933 64.227 62.300 -0.010 0.000 1.036 120 V CB -0.717 31.106 31.823 0.000 0.000 0.654 120 V HN 0.504 nan 8.190 nan 0.000 0.451 121 A N 0.119 122.967 122.820 0.045 0.000 1.908 121 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 121 A C 2.161 179.794 177.584 0.082 0.000 1.181 121 A CA 2.111 54.202 52.037 0.089 0.000 0.627 121 A CB -0.536 18.561 19.000 0.160 0.000 0.818 121 A HN 0.543 nan 8.150 nan 0.000 0.445 122 I N -0.616 119.980 120.570 0.043 0.000 2.202 122 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 122 I C 2.447 178.570 176.117 0.010 0.000 1.091 122 I CA 1.517 62.830 61.300 0.022 0.000 1.368 122 I CB -0.712 37.251 38.000 -0.061 0.000 1.058 122 I HN 0.417 nan 8.210 nan 0.000 0.410 123 E N 0.969 121.162 120.200 -0.012 0.000 2.070 123 E HA -0.280 4.068 4.350 -0.002 0.000 0.197 123 E C 2.342 178.947 176.600 0.008 0.000 1.004 123 E CA 1.416 57.811 56.400 -0.009 0.000 0.805 123 E CB -0.206 29.483 29.700 -0.018 0.000 0.744 123 E HN 0.405 nan 8.360 nan 0.000 0.451 124 R N 0.552 121.063 120.500 0.019 0.000 2.096 124 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 124 R C 2.359 178.678 176.300 0.032 0.000 1.127 124 R CA 1.411 57.527 56.100 0.027 0.000 0.968 124 R CB -0.031 30.291 30.300 0.037 0.000 0.861 124 R HN 0.237 nan 8.270 nan 0.000 0.440 125 Q N -0.202 119.623 119.800 0.042 0.000 2.245 125 Q HA -0.030 4.309 4.340 -0.002 0.000 0.201 125 Q C 1.791 177.810 176.000 0.032 0.000 0.955 125 Q CA 0.871 56.701 55.803 0.045 0.000 0.870 125 Q CB 0.239 29.016 28.738 0.065 0.000 0.945 125 Q HN 0.354 nan 8.270 nan 0.000 0.461 126 L N -0.531 120.706 121.223 0.023 0.000 2.375 126 L HA 0.160 4.499 4.340 -0.002 0.000 0.215 126 L C 1.317 178.194 176.870 0.011 0.000 1.108 126 L CA -0.085 54.764 54.840 0.015 0.000 0.830 126 L CB -0.264 41.801 42.059 0.010 0.000 0.959 126 L HN 0.079 nan 8.230 nan 0.000 0.457 127 G N 0.000 108.807 108.800 0.011 0.000 5.446 127 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 127 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 127 G CA 0.000 45.104 45.100 0.007 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925