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_C 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 0.000 175.990 176.000 -0.017 0.000 1.003 2 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 2 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 3 T N -0.171 114.369 114.554 -0.023 0.000 2.904 3 T HA 0.356 4.706 4.350 0.000 0.000 0.290 3 T C 1.495 176.135 174.700 -0.100 0.000 1.018 3 T CA -0.627 61.440 62.100 -0.056 0.000 1.075 3 T CB 0.542 69.385 68.868 -0.041 0.000 0.986 3 T HN 0.644 nan 8.240 nan 0.000 0.523 4 L N 1.345 122.445 121.223 -0.205 0.000 2.079 4 L HA -0.131 4.209 4.340 0.000 0.000 0.210 4 L C 2.706 179.457 176.870 -0.197 0.000 1.081 4 L CA 1.406 56.006 54.840 -0.401 0.000 0.752 4 L CB -0.814 40.843 42.059 -0.669 0.000 0.896 4 L HN 0.680 nan 8.230 nan 0.000 0.433 5 N N 0.043 118.687 118.700 -0.093 0.000 2.069 5 N HA -0.196 4.544 4.740 0.000 0.000 0.191 5 N C 1.478 177.032 175.510 0.072 0.000 1.031 5 N CA 1.500 54.559 53.050 0.014 0.000 0.852 5 N CB -0.135 38.355 38.487 0.005 0.000 1.018 5 N HN 0.263 nan 8.380 nan 0.000 0.423 6 D N 0.088 120.510 120.400 0.038 0.000 2.097 6 D HA -0.056 4.585 4.640 0.000 0.000 0.197 6 D C 2.016 178.372 176.300 0.094 0.000 0.984 6 D CA 0.661 54.695 54.000 0.056 0.000 0.826 6 D CB -0.292 40.531 40.800 0.039 0.000 0.973 6 D HN 0.309 nan 8.370 nan 0.000 0.460 7 I N 0.089 120.723 120.570 0.107 0.000 2.163 7 I HA -0.317 3.854 4.170 0.000 0.000 0.243 7 I C 2.364 178.611 176.117 0.216 0.000 1.085 7 I CA 1.056 62.481 61.300 0.209 0.000 1.347 7 I CB -0.298 37.834 38.000 0.219 0.000 1.044 7 I HN -0.009 nan 8.210 nan 0.000 0.408 8 Y N 1.483 121.820 120.300 0.061 0.000 2.181 8 Y HA -0.200 4.353 4.550 0.005 0.000 0.288 8 Y C 2.296 178.228 175.900 0.053 0.000 1.146 8 Y CA 1.560 59.695 58.100 0.059 0.000 1.164 8 Y CB -0.270 38.200 38.460 0.017 0.000 0.982 8 Y HN 0.012 nan 8.280 nan 0.000 0.515 9 L N -0.664 120.566 121.223 0.012 0.000 2.141 9 L HA -0.191 4.149 4.340 0.000 0.000 0.209 9 L C 2.711 179.498 176.870 -0.138 0.000 1.094 9 L CA 1.036 55.831 54.840 -0.076 0.000 0.763 9 L CB -0.894 41.179 42.059 0.023 0.000 0.908 9 L HN 0.292 nan 8.230 nan 0.000 0.437 10 A N -0.474 122.290 122.820 -0.095 0.000 1.930 10 A HA -0.276 4.044 4.320 0.000 0.000 0.217 10 A C 2.199 179.460 177.584 -0.539 0.000 1.175 10 A CA 1.541 53.504 52.037 -0.124 0.000 0.627 10 A CB -0.814 18.269 19.000 0.138 0.000 0.815 10 A HN 0.510 nan 8.150 nan 0.000 0.443 11 Y N 0.617 120.307 120.300 -1.017 0.000 2.145 11 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 11 Y C 1.876 177.348 175.900 -0.714 0.000 1.145 11 Y CA 1.844 59.125 58.100 -1.364 0.000 1.148 11 Y CB -0.375 37.523 38.460 -0.937 0.000 0.981 11 Y HN 0.189 nan 8.280 nan 0.000 0.507 12 L N 0.286 121.055 121.223 -0.756 0.000 2.083 12 L HA -0.215 4.125 4.340 0.000 0.000 0.209 12 L C 2.224 178.880 176.870 -0.355 0.000 1.083 12 L CA 1.916 56.371 54.840 -0.641 0.000 0.752 12 L CB -0.750 41.068 42.059 -0.402 0.000 0.899 12 L HN 0.314 nan 8.230 nan 0.000 0.433 13 D N -0.059 120.191 120.400 -0.250 0.000 2.123 13 D HA -0.207 4.434 4.640 0.000 0.000 0.196 13 D C 2.272 178.558 176.300 -0.023 0.000 0.992 13 D CA 1.590 55.551 54.000 -0.066 0.000 0.833 13 D CB 0.129 40.917 40.800 -0.021 0.000 0.954 13 D HN 0.303 nan 8.370 nan 0.000 0.455 14 S N -0.537 115.067 115.700 -0.160 0.000 2.368 14 S HA -0.155 4.316 4.470 0.000 0.000 0.225 14 S C 2.021 176.526 174.600 -0.158 0.000 1.030 14 S CA 0.684 58.832 58.200 -0.088 0.000 0.999 14 S CB -0.613 62.594 63.200 0.011 0.000 0.844 14 S HN 0.214 nan 8.310 nan 0.000 0.459 15 L N 2.882 123.950 121.223 -0.258 0.000 2.017 15 L HA -0.012 4.328 4.340 0.000 0.000 0.208 15 L C 2.395 179.276 176.870 0.019 0.000 1.073 15 L CA 1.584 56.349 54.840 -0.124 0.000 0.745 15 L CB -1.382 40.397 42.059 -0.466 0.000 0.894 15 L HN 0.309 nan 8.230 nan 0.000 0.432 16 N N -1.130 117.582 118.700 0.020 0.000 2.223 16 N HA -0.168 4.573 4.740 0.000 0.000 0.185 16 N C 1.524 176.828 175.510 -0.342 0.000 1.016 16 N CA 1.046 54.088 53.050 -0.014 0.000 0.863 16 N CB -0.278 38.164 38.487 -0.075 0.000 0.983 16 N HN 0.500 nan 8.380 nan 0.000 0.429 17 H N 0.710 119.684 119.070 -0.159 0.000 2.526 17 H HA 0.169 4.725 4.556 -0.000 0.000 0.274 17 H C 0.112 175.186 175.328 -0.423 0.000 0.999 17 H CA 0.070 55.983 56.048 -0.226 0.000 1.157 17 H CB 0.246 29.912 29.762 -0.161 0.000 1.407 17 H HN 0.276 nan 8.280 nan 0.000 0.568 18 Q N -0.274 119.146 119.800 -0.633 0.000 2.453 18 Q HA -0.169 4.171 4.340 0.000 0.000 0.294 18 Q C 0.019 175.268 176.000 -1.252 0.000 1.295 18 Q CA 0.368 55.392 55.803 -1.299 0.000 0.853 18 Q CB -1.354 26.752 28.738 -1.055 0.000 1.193 18 Q HN 0.428 nan 8.270 nan 0.000 0.461 19 A N 0.220 122.585 122.820 -0.759 0.000 3.078 19 A HA 0.409 4.730 4.320 0.000 0.000 0.279 19 A C 0.292 177.752 177.584 -0.206 0.000 1.594 19 A CA -0.395 51.420 52.037 -0.369 0.000 1.301 19 A CB -0.460 18.457 19.000 -0.140 0.000 1.162 19 A HN 0.351 nan 8.150 nan 0.000 0.585 20 F N -0.144 119.805 119.950 -0.000 0.000 2.780 20 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 20 F C 1.159 176.979 175.800 0.032 0.000 1.146 20 F CA 0.049 58.067 58.000 0.031 0.000 1.428 20 F CB -0.147 38.864 39.000 0.018 0.000 1.115 20 F HN 0.372 nan 8.300 nan 0.000 0.583 21 D N 0.247 120.731 120.400 0.140 0.000 2.219 21 D HA -0.106 4.534 4.640 0.000 0.000 0.205 21 D C 1.780 178.121 176.300 0.069 0.000 0.970 21 D CA 0.948 54.997 54.000 0.083 0.000 0.851 21 D CB -0.126 40.694 40.800 0.033 0.000 0.943 21 D HN 0.211 nan 8.370 nan 0.000 0.488 22 E N 0.059 120.311 120.200 0.087 0.000 2.489 22 E HA 0.002 4.353 4.350 0.000 0.000 0.193 22 E C 1.892 178.555 176.600 0.105 0.000 1.057 22 E CA -0.158 56.281 56.400 0.065 0.000 0.866 22 E CB -0.027 29.732 29.700 0.099 0.000 0.916 22 E HN 0.226 nan 8.360 nan 0.000 0.500 23 L N 1.106 122.449 121.223 0.199 0.000 2.079 23 L HA -0.042 4.298 4.340 0.000 0.000 0.210 23 L C 2.045 178.999 176.870 0.139 0.000 1.081 23 L CA 1.948 56.959 54.840 0.285 0.000 0.752 23 L CB -0.826 41.399 42.059 0.277 0.000 0.896 23 L HN 0.184 nan 8.230 nan 0.000 0.433 24 G N -2.248 106.571 108.800 0.032 0.000 2.501 24 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 24 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 24 G C 1.397 176.227 174.900 -0.116 0.000 1.114 24 G CA 1.135 46.213 45.100 -0.037 0.000 0.757 24 G HN 0.443 nan 8.290 nan 0.000 0.559 25 T N 0.652 115.056 114.554 -0.250 0.000 2.833 25 T HA -0.072 4.279 4.350 0.000 0.000 0.269 25 T C 1.656 176.047 174.700 -0.515 0.000 1.054 25 T CA 1.056 62.850 62.100 -0.510 0.000 1.135 25 T CB -0.235 68.076 68.868 -0.928 0.000 0.869 25 T HN 0.352 nan 8.240 nan 0.000 0.466 26 F N -0.127 119.842 119.950 0.032 0.000 2.694 26 F HA 0.386 4.913 4.527 0.000 0.000 0.292 26 F C 0.446 176.160 175.800 -0.143 0.000 1.121 26 F CA -0.554 57.449 58.000 0.005 0.000 1.352 26 F CB 0.520 39.597 39.000 0.128 0.000 1.107 26 F HN -0.165 nan 8.300 nan 0.000 0.597 27 V N 0.772 120.675 119.914 -0.018 0.000 2.531 27 V HA 0.175 4.295 4.120 0.000 0.000 0.301 27 V C -0.382 175.632 176.094 -0.133 0.000 1.034 27 V CA -1.477 60.708 62.300 -0.192 0.000 0.865 27 V CB 1.856 33.462 31.823 -0.362 0.000 0.995 27 V HN 0.013 nan 8.190 nan 0.000 0.424 28 D N 2.716 123.038 120.400 -0.129 0.000 2.400 28 D HA -0.030 4.610 4.640 0.000 0.000 0.238 28 D C 0.461 176.734 176.300 -0.045 0.000 1.157 28 D CA -0.124 53.835 54.000 -0.068 0.000 0.889 28 D CB 1.436 42.203 40.800 -0.055 0.000 1.199 28 D HN 0.585 nan 8.370 nan 0.000 0.436 29 D N 1.454 121.842 120.400 -0.021 0.000 2.149 29 D HA -0.137 4.503 4.640 0.000 0.000 0.198 29 D C 0.596 176.907 176.300 0.020 0.000 0.990 29 D CA 1.119 55.117 54.000 -0.003 0.000 0.839 29 D CB 0.068 40.868 40.800 0.000 0.000 0.948 29 D HN 0.364 nan 8.370 nan 0.000 0.460 30 N N 0.309 119.022 118.700 0.022 0.000 2.380 30 N HA 0.041 4.782 4.740 0.000 0.000 0.255 30 N C -0.259 175.282 175.510 0.052 0.000 1.158 30 N CA -0.129 52.946 53.050 0.042 0.000 0.878 30 N CB 1.142 39.645 38.487 0.027 0.000 1.138 30 N HN 0.005 nan 8.380 nan 0.000 0.509 31 V N 1.032 120.984 119.914 0.064 0.000 2.788 31 V HA -0.048 4.072 4.120 0.000 0.000 0.307 31 V C 0.381 176.573 176.094 0.163 0.000 1.069 31 V CA 0.296 62.646 62.300 0.083 0.000 1.173 31 V CB 0.778 32.638 31.823 0.062 0.000 0.925 31 V HN 0.302 nan 8.190 nan 0.000 0.492 32 E N 5.380 125.593 120.200 0.021 0.000 2.187 32 E HA 0.365 4.715 4.350 0.000 0.000 0.268 32 E C -1.202 175.267 176.600 -0.218 0.000 0.896 32 E CA -0.740 55.580 56.400 -0.135 0.000 0.766 32 E CB 0.960 30.542 29.700 -0.196 0.000 1.142 32 E HN 0.893 nan 8.360 nan 0.000 0.408 33 H N 4.999 123.765 119.070 -0.506 0.000 2.646 33 H HA 0.225 4.782 4.556 0.001 0.000 0.328 33 H C -0.641 174.405 175.328 -0.471 0.000 0.998 33 H CA -0.388 55.397 56.048 -0.438 0.000 1.225 33 H CB 0.650 30.215 29.762 -0.328 0.000 1.457 33 H HN 0.693 nan 8.280 nan 0.000 0.505 34 N N 3.449 121.807 118.700 -0.571 0.000 2.714 34 N HA -0.190 4.550 4.740 0.000 0.000 0.252 34 N C 1.125 176.501 175.510 -0.224 0.000 1.014 34 N CA 1.553 54.413 53.050 -0.317 0.000 0.735 34 N CB -1.358 37.049 38.487 -0.133 0.000 0.924 34 N HN 1.057 nan 8.380 nan 0.000 0.540 35 G N -1.204 107.424 108.800 -0.287 0.000 2.189 35 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 35 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 35 G C 0.158 174.947 174.900 -0.185 0.000 0.975 35 G CA 0.612 45.609 45.100 -0.173 0.000 0.644 35 G HN 0.587 nan 8.290 nan 0.000 0.537 36 R N 1.110 121.433 120.500 -0.295 0.000 2.196 36 R HA 0.392 4.733 4.340 0.000 0.000 0.340 36 R C -2.301 173.783 176.300 -0.359 0.000 1.043 36 R CA -1.585 54.318 56.100 -0.328 0.000 0.883 36 R CB 1.219 31.230 30.300 -0.483 0.000 1.078 36 R HN 0.097 nan 8.270 nan 0.000 0.462 37 P HA 0.016 nan 4.420 nan 0.000 0.225 37 P C -0.220 177.153 177.300 0.120 0.000 1.813 37 P CA -0.159 62.921 63.100 -0.033 0.000 1.013 37 P CB -0.079 31.614 31.700 -0.012 0.000 1.961 38 F N -0.228 119.739 119.950 0.028 0.000 2.727 38 F HA 0.506 5.033 4.527 0.000 0.000 0.302 38 F C 0.736 176.562 175.800 0.043 0.000 1.097 38 F CA -1.509 56.509 58.000 0.030 0.000 1.330 38 F CB -1.208 37.805 39.000 0.021 0.000 1.084 38 F HN 0.302 nan 8.300 nan 0.000 0.578 39 G N 1.654 110.711 108.800 0.428 0.000 2.855 39 G HA2 -0.288 3.672 3.960 0.000 0.000 0.352 39 G HA3 -0.288 3.672 3.960 0.000 0.000 0.352 39 G C 0.179 175.150 174.900 0.118 0.000 1.415 39 G CA -0.123 45.095 45.100 0.197 0.000 0.871 39 G HN 0.589 nan 8.290 nan 0.000 0.543 40 L N 0.686 121.935 121.223 0.043 0.000 2.042 40 L HA 0.009 4.349 4.340 0.000 0.000 0.210 40 L C 2.934 179.781 176.870 -0.038 0.000 1.076 40 L CA 3.395 58.233 54.840 -0.004 0.000 0.749 40 L CB -0.879 41.170 42.059 -0.017 0.000 0.893 40 L HN 1.033 nan 8.230 nan 0.000 0.432 41 S N -0.764 114.902 115.700 -0.057 0.000 2.368 41 S HA -0.099 4.371 4.470 0.000 0.000 0.224 41 S C 2.005 176.478 174.600 -0.211 0.000 1.029 41 S CA 1.107 59.252 58.200 -0.092 0.000 0.988 41 S CB -0.787 62.380 63.200 -0.056 0.000 0.838 41 S HN 0.676 nan 8.310 nan 0.000 0.462 42 G N -0.755 107.839 108.800 -0.342 0.000 2.422 42 G HA2 -0.212 3.749 3.960 0.000 0.000 0.218 42 G HA3 -0.212 3.749 3.960 0.000 0.000 0.218 42 G C 1.298 175.482 174.900 -1.194 0.000 1.146 42 G CA 0.908 45.558 45.100 -0.749 0.000 0.769 42 G HN 0.595 nan 8.290 nan 0.000 0.547 43 Y N 0.942 120.569 120.300 -1.122 0.000 2.200 43 Y HA 0.013 4.562 4.550 -0.001 0.000 0.290 43 Y C 2.920 178.592 175.900 -0.381 0.000 1.137 43 Y CA 1.690 59.395 58.100 -0.659 0.000 1.163 43 Y CB -0.166 38.203 38.460 -0.151 0.000 0.988 43 Y HN 0.127 nan 8.280 nan 0.000 0.518 44 R N 0.585 121.032 120.500 -0.089 0.000 2.081 44 R HA -0.122 4.219 4.340 0.000 0.000 0.235 44 R C 0.287 176.411 176.300 -0.293 0.000 1.131 44 R CA 1.373 57.362 56.100 -0.183 0.000 0.960 44 R CB -0.448 29.791 30.300 -0.102 0.000 0.856 44 R HN 0.267 nan 8.270 nan 0.000 0.436 48 V N 1.223 120.989 119.914 -0.247 0.000 2.407 48 V HA -0.283 3.837 4.120 0.000 0.000 0.248 48 V C 2.404 178.551 176.094 0.087 0.000 1.055 48 V CA 2.507 64.794 62.300 -0.023 0.000 1.049 48 V CB -0.411 31.377 31.823 -0.058 0.000 0.662 48 V HN 0.337 nan 8.190 nan 0.000 0.455 49 K N -0.250 120.158 120.400 0.013 0.000 2.062 49 K HA -0.194 4.126 4.320 0.000 0.000 0.205 49 K C 1.899 178.521 176.600 0.035 0.000 1.051 49 K CA 1.670 57.971 56.287 0.023 0.000 0.941 49 K CB -0.225 32.268 32.500 -0.011 0.000 0.719 49 K HN 0.418 nan 8.250 nan 0.000 0.440 50 D N 0.340 120.749 120.400 0.014 0.000 2.116 50 D HA -0.193 4.447 4.640 0.000 0.000 0.193 50 D C 1.693 177.927 176.300 -0.110 0.000 0.998 50 D CA 1.349 55.311 54.000 -0.063 0.000 0.836 50 D CB -0.341 40.404 40.800 -0.091 0.000 0.951 50 D HN 0.204 nan 8.370 nan 0.000 0.449 51 F N 0.816 120.801 119.950 0.058 0.000 2.325 51 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 51 F C 2.406 178.228 175.800 0.035 0.000 1.090 51 F CA 0.723 58.768 58.000 0.075 0.000 1.392 51 F CB -0.281 38.822 39.000 0.172 0.000 1.053 51 F HN -0.086 nan 8.300 nan 0.000 0.521 52 A N -0.175 122.761 122.820 0.192 0.000 1.930 52 A HA -0.147 4.173 4.320 0.000 0.000 0.217 52 A C 1.857 179.468 177.584 0.045 0.000 1.175 52 A CA 1.892 53.993 52.037 0.107 0.000 0.627 52 A CB -0.613 18.436 19.000 0.080 0.000 0.815 52 A HN 0.220 nan 8.150 nan 0.000 0.443 53 D N -0.421 119.984 120.400 0.009 0.000 2.183 53 D HA 0.038 4.678 4.640 0.000 0.000 0.203 53 D C 0.507 176.747 176.300 -0.100 0.000 0.969 53 D CA 0.972 54.949 54.000 -0.038 0.000 0.842 53 D CB 0.024 40.803 40.800 -0.034 0.000 0.957 53 D HN 0.470 nan 8.370 nan 0.000 0.484 54 I N 0.485 120.974 120.570 -0.134 0.000 2.782 54 I HA 0.147 4.317 4.170 0.000 0.000 0.279 54 I C -2.054 173.997 176.117 -0.110 0.000 1.247 54 I CA -1.593 59.588 61.300 -0.199 0.000 1.062 54 I CB 2.304 40.083 38.000 -0.368 0.000 1.421 54 I HN -0.321 nan 8.210 nan 0.000 0.558 55 P HA -0.197 nan 4.420 nan 0.000 0.216 55 P C 0.870 178.226 177.300 0.094 0.000 1.150 55 P CA 1.461 64.609 63.100 0.080 0.000 0.843 55 P CB 0.042 31.769 31.700 0.046 0.000 0.787 56 D N -1.475 118.927 120.400 0.003 0.000 2.325 56 D HA -0.000 4.640 4.640 0.000 0.000 0.225 56 D C 0.481 176.750 176.300 -0.051 0.000 1.096 56 D CA -0.335 53.662 54.000 -0.004 0.000 0.844 56 D CB -0.881 39.901 40.800 -0.030 0.000 0.925 56 D HN 0.042 nan 8.370 nan 0.000 0.513 57 L N 1.177 122.322 121.223 -0.130 0.000 2.525 57 L HA 0.224 4.564 4.340 0.000 0.000 0.278 57 L C -0.032 176.757 176.870 -0.134 0.000 1.218 57 L CA 0.665 55.320 54.840 -0.309 0.000 0.878 57 L CB 0.064 41.670 42.059 -0.755 0.000 1.127 57 L HN 0.110 nan 8.230 nan 0.000 0.492 58 R N 3.529 123.912 120.500 -0.195 0.000 2.566 58 R HA 0.467 4.807 4.340 0.000 0.000 0.271 58 R C -1.802 174.336 176.300 -0.270 0.000 1.071 58 R CA -0.507 55.544 56.100 -0.080 0.000 0.915 58 R CB 0.952 31.224 30.300 -0.045 0.000 1.228 58 R HN 0.471 nan 8.270 nan 0.000 0.449 59 F N 2.213 122.161 119.950 -0.004 0.000 2.404 59 F HA 0.406 4.933 4.527 -0.001 0.000 0.354 59 F C 0.012 175.731 175.800 -0.135 0.000 1.122 59 F CA -0.405 57.540 58.000 -0.092 0.000 1.080 59 F CB 1.918 40.915 39.000 -0.005 0.000 1.131 59 F HN 0.460 nan 8.300 nan 0.000 0.471 60 E N 2.484 122.635 120.200 -0.082 0.000 2.294 60 E HA 0.651 5.002 4.350 0.000 0.000 0.272 60 E C -1.467 175.129 176.600 -0.007 0.000 0.896 60 E CA -0.581 55.801 56.400 -0.031 0.000 0.802 60 E CB 1.423 31.097 29.700 -0.043 0.000 1.267 60 E HN 0.648 nan 8.360 nan 0.000 0.406 61 A N 4.102 126.968 122.820 0.077 0.000 2.320 61 A HA 0.315 4.635 4.320 0.000 0.000 0.287 61 A C 0.532 178.158 177.584 0.069 0.000 1.181 61 A CA -0.227 51.883 52.037 0.122 0.000 0.831 61 A CB 0.543 19.674 19.000 0.217 0.000 1.102 61 A HN 0.868 nan 8.150 nan 0.000 0.513 62 E N 1.616 121.851 120.200 0.057 0.000 2.216 62 E HA 0.170 4.520 4.350 0.000 0.000 0.192 62 E C -0.345 176.262 176.600 0.013 0.000 0.973 62 E CA 0.723 57.136 56.400 0.022 0.000 0.851 62 E CB 0.249 29.956 29.700 0.011 0.000 0.804 62 E HN 0.748 nan 8.360 nan 0.000 0.477 63 I N 1.532 122.111 120.570 0.015 0.000 2.569 63 I HA 0.312 4.483 4.170 0.000 0.000 0.290 63 I C -1.020 175.090 176.117 -0.011 0.000 1.088 63 I CA -0.622 60.671 61.300 -0.012 0.000 1.047 63 I CB 2.110 40.079 38.000 -0.052 0.000 1.237 63 I HN -0.134 nan 8.210 nan 0.000 0.421 64 L N 6.436 127.651 121.223 -0.013 0.000 2.381 64 L HA 0.699 5.040 4.340 0.000 0.000 0.274 64 L C -1.036 175.805 176.870 -0.049 0.000 0.988 64 L CA -0.917 53.905 54.840 -0.031 0.000 0.824 64 L CB 2.249 44.314 42.059 0.010 0.000 1.263 64 L HN 0.245 nan 8.230 nan 0.000 0.410 65 V N 1.593 121.462 119.914 -0.075 0.000 2.531 65 V HA 0.722 4.842 4.120 0.000 0.000 0.301 65 V C -0.327 175.738 176.094 -0.048 0.000 1.034 65 V CA -0.437 61.831 62.300 -0.053 0.000 0.865 65 V CB 1.907 33.701 31.823 -0.048 0.000 0.995 65 V HN 0.898 nan 8.190 nan 0.000 0.424 66 S N 2.104 117.783 115.700 -0.035 0.000 2.579 66 S HA 0.895 5.366 4.470 0.000 0.000 0.272 66 S C -1.153 173.434 174.600 -0.021 0.000 1.141 66 S CA -0.780 57.399 58.200 -0.034 0.000 0.843 66 S CB 2.757 65.907 63.200 -0.084 0.000 1.122 66 S HN 0.814 nan 8.310 nan 0.000 0.468 67 D N 0.576 120.969 120.400 -0.012 0.000 2.961 67 D HA 0.706 5.346 4.640 0.000 0.000 0.257 67 D C 1.363 177.648 176.300 -0.025 0.000 1.211 67 D CA -0.188 53.807 54.000 -0.008 0.000 1.066 67 D CB -0.044 40.766 40.800 0.017 0.000 1.291 67 D HN 0.679 nan 8.370 nan 0.000 0.629 68 A N -0.998 121.818 122.820 -0.006 0.000 1.930 68 A HA 0.044 4.364 4.320 0.000 0.000 0.217 68 A C 1.861 179.443 177.584 -0.003 0.000 1.175 68 A CA 2.716 54.747 52.037 -0.011 0.000 0.627 68 A CB -1.086 17.919 19.000 0.007 0.000 0.815 68 A HN 0.709 nan 8.150 nan 0.000 0.443 69 T N -4.689 109.891 114.554 0.043 0.000 2.975 69 T HA 0.404 4.754 4.350 0.000 0.000 0.257 69 T C 0.648 175.474 174.700 0.210 0.000 1.003 69 T CA -0.369 61.800 62.100 0.114 0.000 0.932 69 T CB 0.208 69.151 68.868 0.124 0.000 1.087 69 T HN 0.312 nan 8.240 nan 0.000 0.512 70 R N 0.189 120.788 120.500 0.165 0.000 2.795 70 R HA 0.807 5.147 4.340 0.000 0.000 0.275 70 R C -1.923 174.488 176.300 0.185 0.000 0.981 70 R CA -0.891 55.371 56.100 0.269 0.000 0.917 70 R CB 2.538 32.984 30.300 0.244 0.000 1.202 70 R HN 0.239 nan 8.270 nan 0.000 0.469 71 L N 0.771 122.167 121.223 0.288 0.000 2.431 71 L HA 0.800 5.141 4.340 0.000 0.000 0.266 71 L C -1.566 175.379 176.870 0.126 0.000 0.978 71 L CA -0.435 54.478 54.840 0.123 0.000 0.822 71 L CB 2.117 44.171 42.059 -0.009 0.000 1.310 71 L HN 0.826 nan 8.230 nan 0.000 0.409 72 A N 3.780 126.544 122.820 -0.093 0.000 2.355 72 A HA 0.944 5.264 4.320 0.000 0.000 0.317 72 A C -0.951 176.487 177.584 -0.244 0.000 1.094 72 A CA -0.108 51.712 52.037 -0.362 0.000 0.764 72 A CB 1.591 20.157 19.000 -0.723 0.000 1.230 72 A HN 0.973 nan 8.150 nan 0.000 0.448 73 A N 2.063 124.781 122.820 -0.170 0.000 2.371 73 A HA 0.747 5.068 4.320 0.000 0.000 0.311 73 A C -0.167 177.411 177.584 -0.010 0.000 1.068 73 A CA -0.683 51.338 52.037 -0.027 0.000 0.744 73 A CB 0.908 20.003 19.000 0.158 0.000 1.239 73 A HN 0.917 nan 8.150 nan 0.000 0.435 74 R N 3.170 123.660 120.500 -0.017 0.000 2.198 74 R HA 0.581 4.922 4.340 0.000 0.000 0.339 74 R C -1.544 174.848 176.300 0.153 0.000 1.020 74 R CA -0.306 55.833 56.100 0.065 0.000 0.864 74 R CB 0.207 30.479 30.300 -0.046 0.000 1.105 74 R HN 0.706 nan 8.270 nan 0.000 0.463 75 L N 5.313 126.661 121.223 0.209 0.000 2.317 75 L HA 0.480 4.821 4.340 0.000 0.000 0.281 75 L C -0.593 176.226 176.870 -0.084 0.000 1.024 75 L CA -0.920 53.943 54.840 0.039 0.000 0.810 75 L CB 1.358 43.459 42.059 0.070 0.000 1.240 75 L HN 0.545 nan 8.230 nan 0.000 0.427 76 F N 3.366 123.077 119.950 -0.399 0.000 2.444 76 F HA 0.608 5.135 4.527 0.000 0.000 0.342 76 F C -1.143 174.235 175.800 -0.704 0.000 1.121 76 F CA -0.671 57.100 58.000 -0.381 0.000 0.997 76 F CB 0.927 39.809 39.000 -0.195 0.000 1.130 76 F HN 0.101 nan 8.300 nan 0.000 0.454 77 F N 4.233 123.425 119.950 -1.263 0.000 2.482 77 F HA 0.341 4.869 4.527 0.002 0.000 0.331 77 F C -0.568 174.402 175.800 -1.383 0.000 1.115 77 F CA -0.830 56.431 58.000 -1.232 0.000 0.955 77 F CB 1.565 39.723 39.000 -1.403 0.000 1.136 77 F HN 0.345 nan 8.300 nan 0.000 0.452 78 D N 3.313 123.307 120.400 -0.677 0.000 2.421 78 D HA 0.543 5.183 4.640 0.000 0.000 0.254 78 D C -1.138 175.033 176.300 -0.215 0.000 1.238 78 D CA -0.155 53.610 54.000 -0.392 0.000 0.919 78 D CB 1.005 41.699 40.800 -0.176 0.000 1.152 78 D HN 0.690 nan 8.370 nan 0.000 0.552 79 C N 0.608 119.807 119.300 -0.170 0.000 3.320 79 C HA 0.828 5.288 4.460 0.000 0.000 0.335 79 C C -0.704 174.222 174.990 -0.106 0.000 1.430 79 C CA -0.703 58.230 59.018 -0.142 0.000 1.271 79 C CB 1.507 29.123 27.740 -0.207 0.000 1.609 79 C HN 0.452 nan 8.230 nan 0.000 0.457 80 T N 1.866 116.347 114.554 -0.122 0.000 3.317 80 T HA 0.437 4.787 4.350 0.000 0.000 0.361 80 T C -2.932 171.687 174.700 -0.136 0.000 1.499 80 T CA -0.388 61.653 62.100 -0.097 0.000 1.529 80 T CB 0.307 69.139 68.868 -0.060 0.000 0.997 80 T HN 0.684 nan 8.240 nan 0.000 0.624 81 P HA 0.149 nan 4.420 nan 0.000 0.263 81 P C 0.796 178.038 177.300 -0.096 0.000 1.195 81 P CA -0.099 62.869 63.100 -0.220 0.000 0.762 81 P CB 0.819 32.321 31.700 -0.331 0.000 0.799 82 K N 0.785 121.142 120.400 -0.071 0.000 2.147 82 K HA -0.056 4.264 4.320 0.000 0.000 0.205 82 K C 1.273 177.864 176.600 -0.016 0.000 1.049 82 K CA 1.309 57.576 56.287 -0.034 0.000 0.936 82 K CB 0.063 32.550 32.500 -0.021 0.000 0.722 82 K HN 0.419 nan 8.250 nan 0.000 0.446 83 S N -1.177 114.519 115.700 -0.007 0.000 4.323 83 S HA 0.333 4.803 4.470 0.000 0.000 0.245 83 S C -1.175 173.445 174.600 0.033 0.000 1.102 83 S CA -0.769 57.437 58.200 0.010 0.000 1.550 83 S CB 0.349 63.555 63.200 0.010 0.000 1.359 83 S HN -0.083 nan 8.310 nan 0.000 0.725 84 I N 2.950 123.543 120.570 0.037 0.000 2.496 84 I HA 0.387 4.557 4.170 0.000 0.000 0.285 84 I C -0.319 175.865 176.117 0.112 0.000 1.080 84 I CA 0.351 61.678 61.300 0.046 0.000 1.404 84 I CB 0.282 38.289 38.000 0.011 0.000 1.403 84 I HN 0.558 nan 8.210 nan 0.000 0.539 88 L N 1.624 122.790 121.223 -0.095 0.000 2.342 88 L HA 0.457 4.798 4.340 0.000 0.000 0.271 88 L C -2.118 174.743 176.870 -0.014 0.000 1.008 88 L CA -1.786 53.020 54.840 -0.056 0.000 0.818 88 L CB 2.147 44.165 42.059 -0.068 0.000 1.296 88 L HN -0.276 nan 8.230 nan 0.000 0.427 89 P HA 0.057 nan 4.420 nan 0.000 0.237 89 P C 0.725 178.033 177.300 0.013 0.000 1.788 89 P CA -0.096 63.006 63.100 0.003 0.000 1.061 89 P CB 0.444 32.143 31.700 -0.002 0.000 1.967 90 V N 1.149 121.081 119.914 0.030 0.000 2.307 90 V HA -0.186 3.935 4.120 0.000 0.000 0.245 90 V C 0.895 176.997 176.094 0.014 0.000 1.045 90 V CA 1.056 63.374 62.300 0.031 0.000 1.024 90 V CB -1.371 30.486 31.823 0.057 0.000 0.651 90 V HN 0.465 nan 8.190 nan 0.000 0.449 91 N N 0.313 119.020 118.700 0.010 0.000 2.714 91 N HA -0.204 4.536 4.740 0.000 0.000 0.253 91 N C 0.933 176.441 175.510 -0.003 0.000 1.024 91 N CA 1.288 54.340 53.050 0.003 0.000 0.726 91 N CB -1.499 36.990 38.487 0.004 0.000 0.908 91 N HN 0.955 nan 8.380 nan 0.000 0.542 92 G N -1.225 107.568 108.800 -0.012 0.000 2.176 92 G HA2 -0.356 3.605 3.960 0.000 0.000 0.253 92 G HA3 -0.356 3.605 3.960 0.000 0.000 0.253 92 G C 0.157 175.050 174.900 -0.012 0.000 0.979 92 G CA 0.364 45.455 45.100 -0.015 0.000 0.641 92 G HN 0.585 nan 8.290 nan 0.000 0.530 93 R N 0.147 120.643 120.500 -0.006 0.000 2.441 93 R HA 0.489 4.829 4.340 0.000 0.000 0.284 93 R C 0.759 177.058 176.300 -0.002 0.000 1.070 93 R CA -0.592 55.509 56.100 0.001 0.000 1.047 93 R CB 0.750 31.056 30.300 0.012 0.000 1.016 93 R HN 0.282 nan 8.270 nan 0.000 0.477 94 R N 2.346 122.847 120.500 0.002 0.000 2.340 94 R HA 0.217 4.557 4.340 0.000 0.000 0.300 94 R C -0.581 175.733 176.300 0.025 0.000 1.069 94 R CA -0.322 55.778 56.100 -0.000 0.000 0.984 94 R CB 0.604 30.903 30.300 -0.001 0.000 1.003 94 R HN 0.504 nan 8.270 nan 0.000 0.459 95 V N 1.262 121.199 119.914 0.038 0.000 3.007 95 V HA 0.548 4.669 4.120 0.000 0.000 0.311 95 V C -1.411 174.738 176.094 0.093 0.000 1.120 95 V CA -1.143 61.218 62.300 0.102 0.000 0.980 95 V CB 2.259 34.175 31.823 0.156 0.000 1.033 95 V HN 0.670 nan 8.190 nan 0.000 0.429 96 Q N 3.488 123.356 119.800 0.114 0.000 2.331 96 Q HA 0.874 5.214 4.340 0.000 0.000 0.267 96 Q C -0.945 175.136 176.000 0.135 0.000 1.006 96 Q CA -0.169 55.608 55.803 -0.044 0.000 0.818 96 Q CB 2.119 30.915 28.738 0.096 0.000 1.276 96 Q HN 0.921 nan 8.270 nan 0.000 0.450 97 F N -1.725 118.173 119.950 -0.087 0.000 2.713 97 F HA 0.818 5.345 4.527 0.000 0.000 0.311 97 F C -1.319 174.555 175.800 0.122 0.000 1.141 97 F CA -1.336 56.699 58.000 0.058 0.000 0.939 97 F CB 0.678 39.725 39.000 0.077 0.000 1.325 97 F HN 0.467 nan 8.300 nan 0.000 0.453 98 C N 0.921 120.409 119.300 0.313 0.000 2.470 98 C HA 0.716 5.176 4.460 0.000 0.000 0.341 98 C C -0.429 174.811 174.990 0.417 0.000 1.190 98 C CA -0.475 58.724 59.018 0.302 0.000 1.904 98 C CB 1.526 29.429 27.740 0.272 0.000 2.354 98 C HN 0.892 nan 8.230 nan 0.000 0.509 99 E N 0.463 120.944 120.200 0.467 0.000 2.210 99 E HA 0.364 4.715 4.350 0.000 0.000 0.266 99 E C -1.287 175.604 176.600 0.485 0.000 0.883 99 E CA -0.301 56.379 56.400 0.466 0.000 0.761 99 E CB 0.822 30.904 29.700 0.636 0.000 1.156 99 E HN 0.816 nan 8.360 nan 0.000 0.412 100 H N 2.547 121.748 119.070 0.218 0.000 2.551 100 H HA 0.445 5.004 4.556 0.006 0.000 0.321 100 H C -1.049 174.352 175.328 0.123 0.000 1.028 100 H CA -0.945 55.184 56.048 0.135 0.000 1.215 100 H CB 2.032 31.870 29.762 0.127 0.000 1.414 100 H HN 0.182 nan 8.280 nan 0.000 0.480 101 V N 5.581 125.566 119.914 0.118 0.000 2.760 101 V HA 0.413 4.534 4.120 0.000 0.000 0.309 101 V C -1.575 174.369 176.094 -0.249 0.000 1.077 101 V CA -0.621 61.695 62.300 0.027 0.000 0.910 101 V CB 1.539 33.400 31.823 0.062 0.000 1.008 101 V HN 0.505 nan 8.190 nan 0.000 0.424 102 F N 5.965 125.859 119.950 -0.094 0.000 2.469 102 F HA 0.712 5.236 4.527 -0.005 0.000 0.332 102 F C -0.682 175.039 175.800 -0.132 0.000 1.103 102 F CA -0.477 57.528 58.000 0.008 0.000 0.979 102 F CB 1.820 40.904 39.000 0.140 0.000 1.137 102 F HN 0.419 nan 8.300 nan 0.000 0.463 103 Y N 0.943 121.466 120.300 0.371 0.000 2.376 103 Y HA 0.397 4.946 4.550 -0.003 0.000 0.340 103 Y C -0.534 175.567 175.900 0.335 0.000 0.965 103 Y CA -1.255 56.988 58.100 0.239 0.000 1.078 103 Y CB 1.270 39.767 38.460 0.062 0.000 1.193 103 Y HN 0.408 nan 8.280 nan 0.000 0.452 104 D N 2.697 123.329 120.400 0.387 0.000 2.232 104 D HA 0.319 4.959 4.640 0.000 0.000 0.242 104 D C -1.059 175.349 176.300 0.179 0.000 1.093 104 D CA -0.086 54.122 54.000 0.346 0.000 0.845 104 D CB 0.711 41.694 40.800 0.306 0.000 1.124 104 D HN 0.205 nan 8.370 nan 0.000 0.467 105 F N 1.041 121.076 119.950 0.140 0.000 2.422 105 F HA 0.355 4.884 4.527 0.004 0.000 0.333 105 F C 0.805 176.647 175.800 0.070 0.000 1.095 105 F CA -0.594 57.459 58.000 0.088 0.000 1.038 105 F CB 1.482 40.523 39.000 0.067 0.000 1.156 105 F HN 0.116 nan 8.300 nan 0.000 0.483 106 E N 1.607 121.927 120.200 0.200 0.000 2.265 106 E HA 0.260 4.610 4.350 0.000 0.000 0.262 106 E C -1.228 175.444 176.600 0.120 0.000 0.889 106 E CA -0.558 55.922 56.400 0.134 0.000 0.789 106 E CB 1.060 30.806 29.700 0.076 0.000 1.221 106 E HN 0.616 nan 8.360 nan 0.000 0.414 107 Q N 2.257 122.124 119.800 0.112 0.000 2.452 107 Q HA -0.333 4.007 4.340 0.000 0.000 0.318 107 Q C 0.237 176.303 176.000 0.111 0.000 1.386 107 Q CA 0.626 56.481 55.803 0.087 0.000 0.872 107 Q CB -1.573 27.197 28.738 0.054 0.000 1.151 107 Q HN 0.873 nan 8.270 nan 0.000 0.417 108 A N -1.803 121.123 122.820 0.176 0.000 3.021 108 A HA -0.296 4.024 4.320 0.000 0.000 0.257 108 A C 0.062 177.838 177.584 0.320 0.000 1.277 108 A CA 1.990 54.163 52.037 0.225 0.000 1.012 108 A CB -0.925 18.146 19.000 0.119 0.000 1.147 108 A HN 0.406 nan 8.150 nan 0.000 0.861 109 K N -0.648 119.903 120.400 0.252 0.000 2.375 109 K HA 0.710 5.030 4.320 0.000 0.000 0.249 109 K C -0.324 176.147 176.600 -0.215 0.000 0.942 109 K CA -0.917 55.407 56.287 0.063 0.000 0.806 109 K CB 1.932 34.429 32.500 -0.004 0.000 1.227 109 K HN 0.315 nan 8.250 nan 0.000 0.430 110 I N 2.630 122.900 120.570 -0.499 0.000 2.587 110 I HA -0.035 4.135 4.170 0.000 0.000 0.284 110 I C 1.381 177.316 176.117 -0.303 0.000 1.134 110 I CA 0.380 61.288 61.300 -0.654 0.000 1.410 110 I CB 0.363 38.019 38.000 -0.573 0.000 1.392 110 I HN 0.581 nan 8.210 nan 0.000 0.545 111 R N 5.679 126.052 120.500 -0.212 0.000 2.225 111 R HA 0.317 4.658 4.340 0.000 0.000 0.194 111 R C -0.031 176.202 176.300 -0.111 0.000 0.949 111 R CA 0.658 56.696 56.100 -0.103 0.000 1.088 111 R CB 0.567 30.844 30.300 -0.038 0.000 1.106 111 R HN 0.523 nan 8.270 nan 0.000 0.566 112 R N -0.281 120.124 120.500 -0.159 0.000 2.673 112 R HA 0.574 4.915 4.340 0.000 0.000 0.281 112 R C -1.541 174.464 176.300 -0.493 0.000 0.991 112 R CA -0.933 54.926 56.100 -0.402 0.000 0.896 112 R CB 2.928 32.900 30.300 -0.547 0.000 1.201 112 R HN -0.111 nan 8.270 nan 0.000 0.457 113 V N 1.875 121.360 119.914 -0.714 0.000 2.709 113 V HA 0.522 4.643 4.120 0.000 0.000 0.308 113 V C -0.878 174.690 176.094 -0.876 0.000 1.062 113 V CA -0.878 61.073 62.300 -0.583 0.000 0.901 113 V CB 2.215 33.854 31.823 -0.307 0.000 1.003 113 V HN 0.648 nan 8.190 nan 0.000 0.425 114 W N 2.378 123.536 121.300 -0.238 0.000 2.475 114 W HA 0.629 5.290 4.660 0.002 0.000 0.320 114 W C -0.058 176.396 176.519 -0.109 0.000 1.022 114 W CA -0.441 56.801 57.345 -0.171 0.000 1.240 114 W CB 2.149 31.564 29.460 -0.074 0.000 1.328 114 W HN 0.548 nan 8.180 nan 0.000 0.439 115 S N 2.511 118.226 115.700 0.026 0.000 2.500 115 S HA 0.750 5.220 4.470 0.000 0.000 0.301 115 S C -1.224 173.459 174.600 0.139 0.000 1.092 115 S CA -0.379 57.878 58.200 0.096 0.000 1.030 115 S CB 1.481 64.727 63.200 0.077 0.000 1.031 115 S HN 0.180 nan 8.310 nan 0.000 0.483 116 V N 5.999 126.022 119.914 0.182 0.000 2.531 116 V HA 0.507 4.627 4.120 0.000 0.000 0.301 116 V C -0.472 175.706 176.094 0.140 0.000 1.034 116 V CA -0.688 61.693 62.300 0.134 0.000 0.865 116 V CB 1.524 33.420 31.823 0.122 0.000 0.995 116 V HN 0.826 nan 8.190 nan 0.000 0.424 117 L N 2.760 124.039 121.223 0.094 0.000 2.334 117 L HA 0.545 4.885 4.340 0.000 0.000 0.275 117 L C 0.010 176.903 176.870 0.037 0.000 1.036 117 L CA -0.634 54.274 54.840 0.113 0.000 0.807 117 L CB 1.456 43.541 42.059 0.045 0.000 1.231 117 L HN 0.547 nan 8.230 nan 0.000 0.438 118 D N 1.750 122.207 120.400 0.096 0.000 2.508 118 D HA 0.021 4.661 4.640 0.000 0.000 0.224 118 D C 0.906 177.196 176.300 -0.016 0.000 1.171 118 D CA 0.161 54.189 54.000 0.046 0.000 1.006 118 D CB 0.645 41.505 40.800 0.100 0.000 1.073 118 D HN 0.431 nan 8.370 nan 0.000 0.513 119 K N 1.844 122.191 120.400 -0.088 0.000 2.097 119 K HA -0.104 4.216 4.320 0.000 0.000 0.206 119 K C 1.527 178.080 176.600 -0.078 0.000 1.049 119 K CA 0.865 57.066 56.287 -0.144 0.000 0.933 119 K CB 0.219 32.628 32.500 -0.152 0.000 0.717 119 K HN 0.220 nan 8.250 nan 0.000 0.442 120 V N 1.378 121.270 119.914 -0.036 0.000 2.332 120 V HA -0.271 3.850 4.120 0.000 0.000 0.248 120 V C 2.442 178.544 176.094 0.014 0.000 1.055 120 V CA 1.970 64.263 62.300 -0.012 0.000 1.038 120 V CB -0.794 31.028 31.823 -0.001 0.000 0.651 120 V HN 0.516 nan 8.190 nan 0.000 0.450 121 A N 0.106 122.952 122.820 0.042 0.000 1.908 121 A HA -0.199 4.121 4.320 0.000 0.000 0.218 121 A C 2.165 179.796 177.584 0.079 0.000 1.181 121 A CA 2.122 54.210 52.037 0.086 0.000 0.627 121 A CB -0.539 18.554 19.000 0.155 0.000 0.818 121 A HN 0.542 nan 8.150 nan 0.000 0.445 122 I N -0.671 119.926 120.570 0.044 0.000 2.202 122 I HA -0.243 3.928 4.170 0.000 0.000 0.242 122 I C 2.457 178.579 176.117 0.009 0.000 1.091 122 I CA 1.527 62.841 61.300 0.024 0.000 1.368 122 I CB -0.637 37.326 38.000 -0.061 0.000 1.058 122 I HN 0.400 nan 8.210 nan 0.000 0.410 123 E N 0.911 121.103 120.200 -0.014 0.000 2.097 123 E HA -0.267 4.083 4.350 0.000 0.000 0.196 123 E C 2.351 178.955 176.600 0.007 0.000 1.000 123 E CA 1.386 57.779 56.400 -0.012 0.000 0.804 123 E CB -0.145 29.542 29.700 -0.021 0.000 0.740 123 E HN 0.422 nan 8.360 nan 0.000 0.454 124 R N 0.387 120.898 120.500 0.019 0.000 2.115 124 R HA -0.113 4.227 4.340 0.000 0.000 0.230 124 R C 2.311 178.630 176.300 0.032 0.000 1.111 124 R CA 1.117 57.232 56.100 0.025 0.000 0.976 124 R CB -0.022 30.298 30.300 0.034 0.000 0.870 124 R HN 0.238 nan 8.270 nan 0.000 0.445 125 Q N 0.028 119.853 119.800 0.041 0.000 2.245 125 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 125 Q C 1.818 177.837 176.000 0.032 0.000 0.955 125 Q CA 0.824 56.654 55.803 0.045 0.000 0.870 125 Q CB 0.238 29.014 28.738 0.064 0.000 0.945 125 Q HN 0.345 nan 8.270 nan 0.000 0.461 126 L N -0.321 120.916 121.223 0.024 0.000 2.375 126 L HA 0.131 4.471 4.340 0.000 0.000 0.215 126 L C 1.302 178.179 176.870 0.011 0.000 1.108 126 L CA -0.031 54.819 54.840 0.016 0.000 0.830 126 L CB -0.287 41.777 42.059 0.010 0.000 0.959 126 L HN 0.096 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 3.960 3.960 0.000 0.000 0.244 127 G HA3 0.000 3.960 3.960 0.000 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