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 2z2j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAEPLLVVGL GNPGANYART RHNLGFVVAD LLAARLGAKF KAHKRSGAEV DATA SEQUENCE ATGRSAGRSL VLAKPRCYMN ESGRQIGPLA KFYSVAPANI IVIHDDLDLE DATA SEQUENCE FGRIRLKIGG GEGGHNGLRS VVAALGTKDF QRVRIGIGRP PGRKDPAAFV DATA SEQUENCE LENFTPAERA EVPTICEQAA DATELLIEQG ME 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 1.142 123.959 122.820 -0.003 0.000 1.970 2 A HA 0.081 4.403 4.320 0.002 0.000 0.216 2 A C 0.357 177.939 177.584 -0.003 0.000 1.170 2 A CA 0.904 52.938 52.037 -0.004 0.000 0.645 2 A CB -0.275 18.723 19.000 -0.004 0.000 0.816 2 A HN 0.778 nan 8.150 nan 0.000 0.447 3 E N 1.380 121.580 120.200 -0.001 0.000 2.417 3 E HA 0.301 4.653 4.350 0.002 0.000 0.261 3 E C -2.423 174.177 176.600 -0.000 0.000 1.000 3 E CA -1.568 54.834 56.400 0.003 0.000 0.919 3 E CB -0.071 29.632 29.700 0.005 0.000 0.955 3 E HN 0.293 nan 8.360 nan 0.000 0.455 4 P HA 0.061 nan 4.420 nan 0.000 0.272 4 P C -1.098 176.186 177.300 -0.026 0.000 1.240 4 P CA -0.446 62.646 63.100 -0.014 0.000 0.791 4 P CB 0.500 32.201 31.700 0.002 0.000 0.978 5 L N 1.840 123.031 121.223 -0.053 0.000 2.325 5 L HA 0.391 4.732 4.340 0.002 0.000 0.281 5 L C -1.020 175.797 176.870 -0.088 0.000 1.004 5 L CA -0.549 54.261 54.840 -0.049 0.000 0.823 5 L CB 1.182 43.220 42.059 -0.035 0.000 1.236 5 L HN 0.177 nan 8.230 nan 0.000 0.415 6 L N 6.049 127.227 121.223 -0.074 0.000 2.255 6 L HA 0.534 4.875 4.340 0.002 0.000 0.289 6 L C -0.842 175.998 176.870 -0.050 0.000 1.046 6 L CA 0.005 54.784 54.840 -0.102 0.000 0.816 6 L CB 1.220 43.231 42.059 -0.080 0.000 1.197 6 L HN 0.330 nan 8.230 nan 0.000 0.427 7 V N 6.516 126.400 119.914 -0.050 0.000 2.328 7 V HA 0.427 4.548 4.120 0.002 0.000 0.278 7 V C -0.269 175.834 176.094 0.015 0.000 1.021 7 V CA -0.570 61.728 62.300 -0.004 0.000 0.838 7 V CB 1.618 33.442 31.823 0.001 0.000 0.999 7 V HN 0.507 nan 8.190 nan 0.000 0.447 8 V N 4.269 124.201 119.914 0.029 0.000 2.435 8 V HA 0.765 4.886 4.120 0.002 0.000 0.290 8 V C 0.710 176.853 176.094 0.082 0.000 1.030 8 V CA -0.354 61.969 62.300 0.040 0.000 0.881 8 V CB 1.754 33.578 31.823 0.002 0.000 0.983 8 V HN 0.876 nan 8.190 nan 0.000 0.445 9 G N 4.162 113.028 108.800 0.110 0.000 2.388 9 G HA2 0.714 4.675 3.960 0.002 0.000 0.330 9 G HA3 0.714 4.675 3.960 0.002 0.000 0.330 9 G C -0.999 174.073 174.900 0.287 0.000 1.142 9 G CA -0.640 44.568 45.100 0.180 0.000 0.908 9 G HN 0.579 nan 8.290 nan 0.000 0.473 10 L N 0.896 122.254 121.223 0.226 0.000 2.344 10 L HA 0.896 5.238 4.340 0.002 0.000 0.272 10 L C 0.728 177.459 176.870 -0.231 0.000 1.035 10 L CA -0.500 54.401 54.840 0.103 0.000 0.807 10 L CB 2.088 44.133 42.059 -0.023 0.000 1.237 10 L HN 0.813 nan 8.230 nan 0.000 0.442 11 G N 0.784 109.122 108.800 -0.769 0.000 2.338 11 G HA2 0.163 4.125 3.960 0.002 0.000 0.295 11 G HA3 0.163 4.125 3.960 0.002 0.000 0.295 11 G C -1.972 172.268 174.900 -1.100 0.000 1.461 11 G CA -0.709 43.532 45.100 -1.431 0.000 0.817 11 G HN 0.403 nan 8.290 nan 0.000 0.556 12 N N 0.793 119.055 118.700 -0.730 0.000 2.472 12 N HA 0.647 5.389 4.740 0.002 0.000 0.289 12 N C -2.462 172.855 175.510 -0.320 0.000 1.156 12 N CA -1.001 51.757 53.050 -0.487 0.000 0.940 12 N CB 2.340 40.474 38.487 -0.587 0.000 1.200 12 N HN 0.353 nan 8.380 nan 0.000 0.511 13 P HA 0.318 nan 4.420 nan 0.000 0.279 13 P C -0.132 177.190 177.300 0.036 0.000 1.252 13 P CA 0.029 63.062 63.100 -0.110 0.000 0.811 13 P CB 0.817 32.354 31.700 -0.273 0.000 1.035 14 G N 0.222 109.076 108.800 0.089 0.000 2.719 14 G HA2 0.064 4.026 3.960 0.002 0.000 0.686 14 G HA3 0.064 4.026 3.960 0.002 0.000 0.686 14 G C 0.760 175.739 174.900 0.133 0.000 1.201 14 G CA -0.226 44.951 45.100 0.129 0.000 0.768 14 G HN 0.507 nan 8.290 nan 0.000 0.629 15 A N 1.334 124.197 122.820 0.073 0.000 2.024 15 A HA -0.115 4.207 4.320 0.002 0.000 0.220 15 A C 2.330 179.909 177.584 -0.008 0.000 1.164 15 A CA 2.355 54.415 52.037 0.039 0.000 0.643 15 A CB -0.373 18.639 19.000 0.019 0.000 0.806 15 A HN 0.825 nan 8.150 nan 0.000 0.451 16 N N -0.851 117.813 118.700 -0.061 0.000 2.061 16 N HA -0.187 4.555 4.740 0.002 0.000 0.193 16 N C 1.192 176.469 175.510 -0.388 0.000 1.030 16 N CA 1.871 54.755 53.050 -0.278 0.000 0.856 16 N CB -0.508 37.691 38.487 -0.482 0.000 1.023 16 N HN 0.705 nan 8.380 nan 0.000 0.424 17 Y N 0.273 120.569 120.300 -0.007 0.000 2.482 17 Y HA 0.346 4.897 4.550 0.003 0.000 0.270 17 Y C 2.044 177.930 175.900 -0.023 0.000 1.152 17 Y CA 0.043 58.126 58.100 -0.029 0.000 1.292 17 Y CB -0.298 38.135 38.460 -0.044 0.000 1.070 17 Y HN -0.009 nan 8.280 nan 0.000 0.528 18 A N 1.018 123.904 122.820 0.111 0.000 1.958 18 A HA -0.228 4.094 4.320 0.002 0.000 0.221 18 A C 1.981 179.626 177.584 0.101 0.000 1.178 18 A CA 1.769 53.872 52.037 0.110 0.000 0.642 18 A CB -0.372 18.682 19.000 0.089 0.000 0.816 18 A HN 0.446 nan 8.150 nan 0.000 0.453 19 R N -0.205 120.338 120.500 0.072 0.000 2.586 19 R HA 0.127 4.469 4.340 0.002 0.000 0.336 19 R C -0.186 176.157 176.300 0.071 0.000 1.060 19 R CA 0.480 56.640 56.100 0.100 0.000 1.079 19 R CB 0.249 30.601 30.300 0.086 0.000 1.317 19 R HN 0.621 nan 8.270 nan 0.000 0.568 20 T N -2.538 112.022 114.554 0.011 0.000 2.918 20 T HA 0.256 4.608 4.350 0.002 0.000 0.283 20 T C 1.302 175.891 174.700 -0.184 0.000 1.001 20 T CA -0.846 61.179 62.100 -0.125 0.000 1.041 20 T CB 1.964 70.804 68.868 -0.047 0.000 1.028 20 T HN 0.046 nan 8.240 nan 0.000 0.511 21 R N -0.032 120.137 120.500 -0.552 0.000 2.119 21 R HA -0.182 4.159 4.340 0.002 0.000 0.246 21 R C 1.900 178.181 176.300 -0.031 0.000 1.146 21 R CA 1.757 57.538 56.100 -0.532 0.000 0.962 21 R CB -0.796 29.019 30.300 -0.807 0.000 0.863 21 R HN 0.697 nan 8.270 nan 0.000 0.442 22 H N 0.125 119.094 119.070 -0.169 0.000 2.567 22 H HA 0.013 4.571 4.556 0.002 0.000 0.276 22 H C 0.601 175.883 175.328 -0.077 0.000 1.016 22 H CA 0.762 56.746 56.048 -0.107 0.000 1.186 22 H CB -0.117 29.551 29.762 -0.158 0.000 1.351 22 H HN 0.116 nan 8.280 nan 0.000 0.605 23 N N -1.006 117.701 118.700 0.012 0.000 2.187 23 N HA 0.105 4.847 4.740 0.002 0.000 0.212 23 N C 1.349 176.901 175.510 0.070 0.000 1.152 23 N CA -0.057 52.946 53.050 -0.078 0.000 0.872 23 N CB 0.310 38.762 38.487 -0.058 0.000 1.025 23 N HN 0.235 nan 8.380 nan 0.000 0.514 24 L N -0.414 120.894 121.223 0.142 0.000 2.081 24 L HA -0.150 4.191 4.340 0.002 0.000 0.212 24 L C 2.265 179.226 176.870 0.152 0.000 1.080 24 L CA 1.561 56.505 54.840 0.173 0.000 0.754 24 L CB -0.694 41.481 42.059 0.193 0.000 0.893 24 L HN 0.296 nan 8.230 nan 0.000 0.433 25 G N -0.686 108.205 108.800 0.152 0.000 2.422 25 G HA2 -0.264 3.697 3.960 0.002 0.000 0.218 25 G HA3 -0.264 3.697 3.960 0.002 0.000 0.218 25 G C 1.347 176.420 174.900 0.288 0.000 1.146 25 G CA 0.328 45.541 45.100 0.187 0.000 0.769 25 G HN 0.147 nan 8.290 nan 0.000 0.547 26 F N 0.885 120.840 119.950 0.007 0.000 2.084 26 F HA -0.032 4.497 4.527 0.003 0.000 0.296 26 F C 2.925 178.716 175.800 -0.014 0.000 1.111 26 F CA 0.298 58.276 58.000 -0.037 0.000 1.224 26 F CB -0.901 38.069 39.000 -0.048 0.000 0.991 26 F HN -0.019 nan 8.300 nan 0.000 0.471 27 V N -0.543 119.506 119.914 0.225 0.000 2.332 27 V HA -0.288 3.833 4.120 0.002 0.000 0.248 27 V C 2.401 178.556 176.094 0.101 0.000 1.055 27 V CA 1.587 63.968 62.300 0.136 0.000 1.038 27 V CB -1.002 30.897 31.823 0.126 0.000 0.651 27 V HN 0.154 nan 8.190 nan 0.000 0.450 28 V N 0.243 120.220 119.914 0.104 0.000 2.358 28 V HA -0.215 3.907 4.120 0.002 0.000 0.246 28 V C 2.691 178.838 176.094 0.089 0.000 1.047 28 V CA 1.877 64.224 62.300 0.078 0.000 1.035 28 V CB -1.128 30.735 31.823 0.067 0.000 0.658 28 V HN 0.555 nan 8.190 nan 0.000 0.452 29 A N -0.023 122.862 122.820 0.108 0.000 1.902 29 A HA -0.234 4.088 4.320 0.002 0.000 0.217 29 A C 2.008 179.725 177.584 0.222 0.000 1.181 29 A CA 1.913 54.038 52.037 0.148 0.000 0.623 29 A CB -0.560 18.510 19.000 0.116 0.000 0.818 29 A HN 0.549 nan 8.150 nan 0.000 0.443 30 D N -0.334 120.157 120.400 0.151 0.000 2.144 30 D HA -0.115 4.527 4.640 0.002 0.000 0.199 30 D C 1.811 178.197 176.300 0.143 0.000 0.984 30 D CA 0.918 55.039 54.000 0.202 0.000 0.834 30 D CB -0.337 40.512 40.800 0.083 0.000 0.955 30 D HN 0.281 nan 8.370 nan 0.000 0.465 31 L N 0.846 122.126 121.223 0.094 0.000 2.012 31 L HA -0.143 4.198 4.340 0.002 0.000 0.210 31 L C 2.464 179.362 176.870 0.047 0.000 1.073 31 L CA 1.291 56.167 54.840 0.059 0.000 0.748 31 L CB -0.741 41.345 42.059 0.045 0.000 0.891 31 L HN 0.023 nan 8.230 nan 0.000 0.431 32 L N -1.443 119.811 121.223 0.052 0.000 2.083 32 L HA -0.211 4.130 4.340 0.002 0.000 0.209 32 L C 2.564 179.429 176.870 -0.008 0.000 1.083 32 L CA 1.186 56.040 54.840 0.022 0.000 0.752 32 L CB -0.808 41.268 42.059 0.027 0.000 0.899 32 L HN 0.313 nan 8.230 nan 0.000 0.433 33 A N -0.081 122.740 122.820 0.002 0.000 1.872 33 A HA -0.095 4.226 4.320 0.002 0.000 0.214 33 A C 2.562 180.116 177.584 -0.051 0.000 1.187 33 A CA 1.481 53.458 52.037 -0.101 0.000 0.614 33 A CB -0.763 18.119 19.000 -0.197 0.000 0.826 33 A HN 0.359 nan 8.150 nan 0.000 0.442 34 A N 0.043 122.870 122.820 0.011 0.000 1.883 34 A HA -0.226 4.096 4.320 0.002 0.000 0.217 34 A C 2.233 179.814 177.584 -0.005 0.000 1.186 34 A CA 1.755 53.799 52.037 0.012 0.000 0.624 34 A CB -0.557 18.463 19.000 0.033 0.000 0.822 34 A HN 0.548 nan 8.150 nan 0.000 0.444 35 R N -0.795 119.703 120.500 -0.004 0.000 2.105 35 R HA -0.046 4.295 4.340 0.002 0.000 0.239 35 R C 1.724 178.011 176.300 -0.023 0.000 1.135 35 R CA 1.410 57.504 56.100 -0.010 0.000 0.967 35 R CB -0.429 29.867 30.300 -0.008 0.000 0.861 35 R HN 0.516 nan 8.270 nan 0.000 0.442 36 L N -0.475 120.725 121.223 -0.038 0.000 2.554 36 L HA 0.131 4.472 4.340 0.002 0.000 0.226 36 L C 1.153 177.992 176.870 -0.052 0.000 1.137 36 L CA 0.372 55.181 54.840 -0.052 0.000 0.863 36 L CB 0.030 42.042 42.059 -0.078 0.000 0.985 36 L HN 0.443 nan 8.230 nan 0.000 0.451 37 G N 0.551 109.325 108.800 -0.043 0.000 2.203 37 G HA2 -0.279 3.683 3.960 0.002 0.000 0.263 37 G HA3 -0.279 3.683 3.960 0.002 0.000 0.263 37 G C 0.230 175.098 174.900 -0.053 0.000 1.012 37 G CA 0.317 45.395 45.100 -0.036 0.000 0.749 37 G HN 0.521 nan 8.290 nan 0.000 0.512 38 A N -0.465 122.302 122.820 -0.088 0.000 2.330 38 A HA 0.848 5.169 4.320 0.002 0.000 0.327 38 A C 0.174 177.655 177.584 -0.172 0.000 1.155 38 A CA 0.027 51.990 52.037 -0.124 0.000 0.803 38 A CB 1.033 19.938 19.000 -0.157 0.000 1.208 38 A HN 1.021 nan 8.150 nan 0.000 0.477 39 K N 0.782 121.103 120.400 -0.132 0.000 2.106 39 K HA 0.720 5.042 4.320 0.002 0.000 0.246 39 K C -1.175 175.325 176.600 -0.166 0.000 0.987 39 K CA -0.339 55.893 56.287 -0.090 0.000 0.904 39 K CB 0.616 33.116 32.500 -0.000 0.000 1.071 39 K HN 0.302 nan 8.250 nan 0.000 0.453 40 F N 0.890 120.816 119.950 -0.040 0.000 2.384 40 F HA 0.367 4.895 4.527 0.002 0.000 0.338 40 F C 0.443 176.225 175.800 -0.029 0.000 1.103 40 F CA -0.055 57.917 58.000 -0.047 0.000 1.157 40 F CB 1.292 40.243 39.000 -0.081 0.000 1.167 40 F HN 0.309 nan 8.300 nan 0.000 0.529 41 K N 1.602 122.096 120.400 0.157 0.000 2.426 41 K HA 0.707 5.028 4.320 0.002 0.000 0.251 41 K C -0.883 175.782 176.600 0.108 0.000 0.941 41 K CA -1.149 55.198 56.287 0.101 0.000 0.808 41 K CB 2.194 34.733 32.500 0.065 0.000 1.265 41 K HN 0.660 nan 8.250 nan 0.000 0.432 42 A N 1.520 124.384 122.820 0.072 0.000 2.462 42 A HA 0.077 4.399 4.320 0.002 0.000 0.243 42 A C -0.732 176.899 177.584 0.078 0.000 1.076 42 A CA 0.290 52.362 52.037 0.059 0.000 0.773 42 A CB -0.123 18.888 19.000 0.018 0.000 1.010 42 A HN 0.761 nan 8.150 nan 0.000 0.493 43 H N 1.222 120.265 119.070 -0.046 0.000 2.718 43 H HA 0.339 4.896 4.556 0.002 0.000 0.295 43 H C 1.067 176.323 175.328 -0.121 0.000 1.051 43 H CA -0.300 55.680 56.048 -0.114 0.000 1.260 43 H CB 1.071 30.759 29.762 -0.123 0.000 1.403 43 H HN 0.772 nan 8.280 nan 0.000 0.488 44 K N 3.869 124.034 120.400 -0.392 0.000 2.026 44 K HA -0.136 4.185 4.320 0.002 0.000 0.208 44 K C 1.399 177.795 176.600 -0.341 0.000 1.048 44 K CA 1.196 57.304 56.287 -0.298 0.000 0.929 44 K CB 0.068 32.441 32.500 -0.212 0.000 0.713 44 K HN 0.447 nan 8.250 nan 0.000 0.439 45 R N 0.660 120.834 120.500 -0.542 0.000 2.120 45 R HA -0.072 4.269 4.340 0.002 0.000 0.234 45 R C 2.497 178.680 176.300 -0.196 0.000 1.123 45 R CA 1.765 57.662 56.100 -0.338 0.000 0.975 45 R CB -0.150 29.957 30.300 -0.321 0.000 0.866 45 R HN 0.569 nan 8.270 nan 0.000 0.446 46 S N -2.071 113.527 115.700 -0.170 0.000 2.497 46 S HA 0.171 4.643 4.470 0.002 0.000 0.218 46 S C 1.506 176.122 174.600 0.026 0.000 1.023 46 S CA 0.438 58.667 58.200 0.048 0.000 0.913 46 S CB 1.108 64.453 63.200 0.241 0.000 0.800 46 S HN 0.437 nan 8.310 nan 0.000 0.505 47 G N 1.168 109.959 108.800 -0.015 0.000 2.217 47 G HA2 -0.142 3.820 3.960 0.002 0.000 0.246 47 G HA3 -0.142 3.820 3.960 0.002 0.000 0.246 47 G C 0.419 175.332 174.900 0.022 0.000 0.990 47 G CA 0.120 45.215 45.100 -0.008 0.000 0.627 47 G HN 1.242 nan 8.290 nan 0.000 0.522 48 A N 0.165 123.024 122.820 0.065 0.000 2.249 48 A HA 0.745 5.066 4.320 0.002 0.000 0.281 48 A C 0.445 178.070 177.584 0.068 0.000 1.127 48 A CA 0.593 52.660 52.037 0.050 0.000 0.833 48 A CB 0.351 19.384 19.000 0.055 0.000 1.140 48 A HN 1.220 nan 8.150 nan 0.000 0.502 49 E N -1.198 119.023 120.200 0.036 0.000 2.256 49 E HA 0.624 4.975 4.350 0.002 0.000 0.267 49 E C -1.008 175.710 176.600 0.197 0.000 0.892 49 E CA -0.892 55.562 56.400 0.090 0.000 0.775 49 E CB 1.842 31.557 29.700 0.025 0.000 1.207 49 E HN 0.863 nan 8.360 nan 0.000 0.420 50 V N -1.709 118.351 119.914 0.244 0.000 3.007 50 V HA 0.932 5.054 4.120 0.002 0.000 0.311 50 V C -0.877 175.194 176.094 -0.039 0.000 1.120 50 V CA -0.776 61.644 62.300 0.199 0.000 0.980 50 V CB 1.394 33.240 31.823 0.039 0.000 1.033 50 V HN 0.976 nan 8.190 nan 0.000 0.429 51 A N 2.250 124.821 122.820 -0.415 0.000 2.342 51 A HA 0.963 5.285 4.320 0.002 0.000 0.323 51 A C 0.060 177.434 177.584 -0.350 0.000 1.125 51 A CA -0.072 51.579 52.037 -0.644 0.000 0.785 51 A CB 1.470 19.624 19.000 -1.409 0.000 1.221 51 A HN 1.768 nan 8.150 nan 0.000 0.463 52 T N -0.459 113.959 114.554 -0.227 0.000 2.887 52 T HA 0.897 5.248 4.350 0.002 0.000 0.288 52 T C 0.084 174.710 174.700 -0.124 0.000 1.021 52 T CA -0.063 61.947 62.100 -0.151 0.000 1.000 52 T CB 1.852 70.680 68.868 -0.067 0.000 1.034 52 T HN 1.940 nan 8.240 nan 0.000 0.467 53 G N 1.220 109.957 108.800 -0.104 0.000 2.490 53 G HA2 0.612 4.573 3.960 0.002 0.000 0.308 53 G HA3 0.612 4.573 3.960 0.002 0.000 0.308 53 G C -1.867 172.995 174.900 -0.064 0.000 1.286 53 G CA -1.130 43.922 45.100 -0.079 0.000 0.825 53 G HN 0.794 nan 8.290 nan 0.000 0.479 54 R N -0.465 120.005 120.500 -0.051 0.000 2.621 54 R HA 0.710 5.052 4.340 0.002 0.000 0.292 54 R C -1.189 175.089 176.300 -0.037 0.000 0.969 54 R CA -0.625 55.451 56.100 -0.040 0.000 0.887 54 R CB 2.138 32.420 30.300 -0.030 0.000 1.180 54 R HN 0.533 nan 8.270 nan 0.000 0.450 55 S N 0.917 116.596 115.700 -0.034 0.000 2.557 55 S HA 0.493 4.965 4.470 0.002 0.000 0.291 55 S C 0.055 174.642 174.600 -0.022 0.000 1.116 55 S CA 0.363 58.546 58.200 -0.029 0.000 0.992 55 S CB 1.606 64.788 63.200 -0.031 0.000 1.028 55 S HN 0.863 nan 8.310 nan 0.000 0.484 56 A N 2.794 125.603 122.820 -0.018 0.000 2.771 56 A HA -0.022 4.300 4.320 0.002 0.000 0.294 56 A C 1.678 179.254 177.584 -0.014 0.000 1.500 56 A CA 1.510 53.538 52.037 -0.014 0.000 0.829 56 A CB -2.281 16.712 19.000 -0.012 0.000 0.998 56 A HN 2.718 nan 8.150 nan 0.000 0.526 57 G N -2.948 105.843 108.800 -0.015 0.000 2.159 57 G HA2 -0.265 3.697 3.960 0.002 0.000 0.256 57 G HA3 -0.265 3.697 3.960 0.002 0.000 0.256 57 G C 0.133 175.024 174.900 -0.015 0.000 0.977 57 G CA 0.799 45.891 45.100 -0.014 0.000 0.652 57 G HN 1.097 nan 8.290 nan 0.000 0.531 58 R N 0.412 120.901 120.500 -0.018 0.000 2.598 58 R HA 0.620 4.961 4.340 0.002 0.000 0.279 58 R C 0.101 176.385 176.300 -0.027 0.000 0.984 58 R CA -0.532 55.556 56.100 -0.020 0.000 0.999 58 R CB 1.118 31.407 30.300 -0.020 0.000 1.114 58 R HN 0.163 nan 8.270 nan 0.000 0.493 59 S N 2.044 117.727 115.700 -0.027 0.000 2.481 59 S HA 0.246 4.718 4.470 0.002 0.000 0.276 59 S C 0.121 174.687 174.600 -0.057 0.000 1.247 59 S CA -0.427 57.752 58.200 -0.034 0.000 1.053 59 S CB 0.279 63.467 63.200 -0.021 0.000 0.925 59 S HN 0.309 nan 8.310 nan 0.000 0.491 60 L N 4.948 126.127 121.223 -0.074 0.000 2.341 60 L HA 0.618 4.959 4.340 0.002 0.000 0.278 60 L C -1.327 175.451 176.870 -0.152 0.000 1.005 60 L CA -0.676 54.105 54.840 -0.100 0.000 0.818 60 L CB 1.349 43.359 42.059 -0.081 0.000 1.259 60 L HN 0.367 nan 8.230 nan 0.000 0.418 61 V N 6.275 126.068 119.914 -0.203 0.000 2.407 61 V HA 0.377 4.499 4.120 0.002 0.000 0.291 61 V C -0.052 175.924 176.094 -0.197 0.000 1.018 61 V CA -0.471 61.654 62.300 -0.291 0.000 0.842 61 V CB 1.672 33.144 31.823 -0.585 0.000 0.996 61 V HN 0.597 nan 8.190 nan 0.000 0.426 62 L N 4.727 125.851 121.223 -0.165 0.000 2.264 62 L HA 0.838 5.180 4.340 0.002 0.000 0.289 62 L C 0.371 177.305 176.870 0.107 0.000 1.044 62 L CA -0.078 54.737 54.840 -0.041 0.000 0.807 62 L CB 1.467 43.471 42.059 -0.092 0.000 1.192 62 L HN 0.764 nan 8.230 nan 0.000 0.425 63 A N 4.438 127.335 122.820 0.127 0.000 2.413 63 A HA 0.849 5.171 4.320 0.002 0.000 0.307 63 A C -0.971 176.632 177.584 0.031 0.000 1.087 63 A CA -0.728 51.380 52.037 0.119 0.000 0.750 63 A CB 1.581 20.590 19.000 0.016 0.000 1.296 63 A HN 0.666 nan 8.150 nan 0.000 0.423 64 K N 1.708 122.051 120.400 -0.096 0.000 2.601 64 K HA 0.426 4.748 4.320 0.002 0.000 0.249 64 K C -3.055 173.464 176.600 -0.136 0.000 0.966 64 K CA -1.561 54.552 56.287 -0.289 0.000 0.827 64 K CB 2.469 34.401 32.500 -0.947 0.000 1.178 64 K HN 0.369 nan 8.250 nan 0.000 0.437 65 P HA 0.135 nan 4.420 nan 0.000 0.269 65 P C -0.280 177.068 177.300 0.080 0.000 1.215 65 P CA -0.242 62.898 63.100 0.067 0.000 0.780 65 P CB 0.627 32.384 31.700 0.094 0.000 0.898 66 R N 0.653 121.166 120.500 0.022 0.000 2.546 66 R HA 0.196 4.537 4.340 0.002 0.000 0.320 66 R C 0.339 176.609 176.300 -0.050 0.000 1.021 66 R CA -0.057 56.039 56.100 -0.007 0.000 1.088 66 R CB -0.379 29.900 30.300 -0.034 0.000 1.278 66 R HN 0.613 nan 8.270 nan 0.000 0.557 67 C N -1.899 117.381 119.300 -0.034 0.000 2.589 67 C HA 0.563 5.024 4.460 0.002 0.000 0.409 67 C C 0.429 175.328 174.990 -0.152 0.000 1.851 67 C CA -1.362 57.626 59.018 -0.049 0.000 1.823 67 C CB -0.044 27.718 27.740 0.038 0.000 1.985 67 C HN 0.134 nan 8.230 nan 0.000 0.472 68 Y N -0.116 120.167 120.300 -0.028 0.000 2.316 68 Y HA 0.372 4.924 4.550 0.002 0.000 0.324 68 Y C 1.678 177.541 175.900 -0.062 0.000 1.267 68 Y CA -0.169 57.886 58.100 -0.075 0.000 1.311 68 Y CB 0.719 39.128 38.460 -0.086 0.000 1.267 68 Y HN 0.745 nan 8.280 nan 0.000 0.516 69 M N 1.803 121.437 119.600 0.056 0.000 2.204 69 M HA -0.381 4.100 4.480 0.002 0.000 0.255 69 M C 1.511 177.852 176.300 0.070 0.000 1.073 69 M CA 2.231 57.547 55.300 0.027 0.000 1.084 69 M CB -0.951 31.682 32.600 0.056 0.000 1.289 69 M HN 0.821 nan 8.290 nan 0.000 0.419 70 N N -0.997 117.758 118.700 0.091 0.000 2.348 70 N HA -0.146 4.596 4.740 0.002 0.000 0.185 70 N C 0.425 175.970 175.510 0.058 0.000 1.019 70 N CA 1.097 54.191 53.050 0.074 0.000 0.880 70 N CB 0.079 38.599 38.487 0.054 0.000 0.965 70 N HN 0.444 nan 8.380 nan 0.000 0.437 71 E N -0.436 119.804 120.200 0.067 0.000 2.476 71 E HA 0.108 4.459 4.350 0.002 0.000 0.196 71 E C 1.248 177.871 176.600 0.037 0.000 1.029 71 E CA -0.009 56.423 56.400 0.053 0.000 0.896 71 E CB 0.343 30.087 29.700 0.073 0.000 1.012 71 E HN 0.200 nan 8.360 nan 0.000 0.475 72 S N 1.091 116.809 115.700 0.030 0.000 2.380 72 S HA -0.178 4.294 4.470 0.002 0.000 0.229 72 S C 2.050 176.646 174.600 -0.006 0.000 1.043 72 S CA 1.563 59.771 58.200 0.014 0.000 1.038 72 S CB -0.488 62.713 63.200 0.001 0.000 0.872 72 S HN 0.540 nan 8.310 nan 0.000 0.456 73 G N 1.699 110.487 108.800 -0.019 0.000 2.448 73 G HA2 -0.191 3.771 3.960 0.002 0.000 0.219 73 G HA3 -0.191 3.771 3.960 0.002 0.000 0.219 73 G C 1.363 176.254 174.900 -0.015 0.000 1.127 73 G CA 0.228 45.305 45.100 -0.039 0.000 0.766 73 G HN 0.343 nan 8.290 nan 0.000 0.552 74 R N 0.023 120.526 120.500 0.004 0.000 2.293 74 R HA -0.033 4.309 4.340 0.002 0.000 0.219 74 R C 2.219 178.531 176.300 0.019 0.000 1.091 74 R CA 1.076 57.184 56.100 0.013 0.000 1.004 74 R CB -0.084 30.228 30.300 0.020 0.000 0.865 74 R HN 0.566 nan 8.270 nan 0.000 0.469 75 Q N -0.901 118.911 119.800 0.021 0.000 2.431 75 Q HA 0.186 4.527 4.340 0.002 0.000 0.244 75 Q C 2.042 178.066 176.000 0.039 0.000 0.880 75 Q CA 0.073 55.898 55.803 0.036 0.000 0.954 75 Q CB 0.392 29.153 28.738 0.039 0.000 1.105 75 Q HN 0.223 nan 8.270 nan 0.000 0.558 76 I N 1.114 121.690 120.570 0.010 0.000 2.394 76 I HA -0.143 4.028 4.170 0.002 0.000 0.251 76 I C 2.223 178.339 176.117 -0.001 0.000 1.136 76 I CA 1.245 62.540 61.300 -0.009 0.000 1.425 76 I CB -0.358 37.601 38.000 -0.067 0.000 1.079 76 I HN 0.245 nan 8.210 nan 0.000 0.425 77 G N 1.657 110.455 108.800 -0.003 0.000 2.421 77 G HA2 -0.145 3.816 3.960 0.002 0.000 0.216 77 G HA3 -0.145 3.816 3.960 0.002 0.000 0.216 77 G C -0.597 174.334 174.900 0.052 0.000 1.171 77 G CA 0.665 45.771 45.100 0.010 0.000 0.775 77 G HN 0.300 nan 8.290 nan 0.000 0.543 78 P HA -0.037 nan 4.420 nan 0.000 0.216 78 P C 2.006 179.410 177.300 0.174 0.000 1.153 78 P CA 0.352 63.517 63.100 0.109 0.000 0.848 78 P CB -0.026 31.730 31.700 0.093 0.000 0.787 79 L N -0.192 121.126 121.223 0.159 0.000 2.012 79 L HA -0.146 4.195 4.340 0.002 0.000 0.210 79 L C 2.282 179.345 176.870 0.322 0.000 1.073 79 L CA 2.105 57.071 54.840 0.210 0.000 0.748 79 L CB -1.666 40.467 42.059 0.124 0.000 0.891 79 L HN -0.113 nan 8.230 nan 0.000 0.431 80 A N -1.111 121.820 122.820 0.184 0.000 1.933 80 A HA -0.266 4.055 4.320 0.002 0.000 0.218 80 A C 2.412 180.090 177.584 0.155 0.000 1.175 80 A CA 1.945 54.075 52.037 0.155 0.000 0.628 80 A CB -0.506 18.532 19.000 0.063 0.000 0.814 80 A HN 0.428 nan 8.150 nan 0.000 0.444 81 K N -1.398 119.084 120.400 0.137 0.000 2.057 81 K HA -0.088 4.233 4.320 0.002 0.000 0.206 81 K C 1.663 178.327 176.600 0.107 0.000 1.050 81 K CA 1.432 57.781 56.287 0.103 0.000 0.935 81 K CB -0.388 32.168 32.500 0.094 0.000 0.715 81 K HN 0.354 nan 8.250 nan 0.000 0.439 82 F N 0.077 120.018 119.950 -0.015 0.000 2.171 82 F HA -0.158 4.370 4.527 0.002 0.000 0.300 82 F C 0.974 176.585 175.800 -0.315 0.000 1.090 82 F CA 1.475 59.381 58.000 -0.157 0.000 1.293 82 F CB -0.027 38.845 39.000 -0.213 0.000 1.013 82 F HN 0.075 nan 8.300 nan 0.000 0.486 83 Y N -0.111 120.173 120.300 -0.028 0.000 2.457 83 Y HA 0.279 4.831 4.550 0.002 0.000 0.263 83 Y C 1.105 176.953 175.900 -0.088 0.000 1.164 83 Y CA 0.244 58.272 58.100 -0.121 0.000 1.274 83 Y CB -0.373 38.074 38.460 -0.022 0.000 1.097 83 Y HN -0.138 nan 8.280 nan 0.000 0.523 84 S N 0.768 116.490 115.700 0.037 0.000 3.527 84 S HA -0.120 4.352 4.470 0.002 0.000 0.409 84 S C -0.558 174.073 174.600 0.053 0.000 0.900 84 S CA 0.238 58.452 58.200 0.024 0.000 1.320 84 S CB -1.563 61.626 63.200 -0.018 0.000 0.915 84 S HN 0.125 nan 8.310 nan 0.000 0.575 85 V N 1.999 121.956 119.914 0.071 0.000 2.376 85 V HA 0.700 4.821 4.120 0.002 0.000 0.287 85 V C 0.637 176.755 176.094 0.041 0.000 1.015 85 V CA -0.399 61.934 62.300 0.055 0.000 0.834 85 V CB 1.418 33.275 31.823 0.058 0.000 1.001 85 V HN 0.855 nan 8.190 nan 0.000 0.428 86 A N 6.675 129.515 122.820 0.034 0.000 2.483 86 A HA 0.390 4.712 4.320 0.002 0.000 0.238 86 A C -1.200 176.409 177.584 0.042 0.000 1.070 86 A CA -0.657 51.401 52.037 0.034 0.000 0.770 86 A CB -0.060 18.959 19.000 0.031 0.000 1.008 86 A HN 0.703 nan 8.150 nan 0.000 0.497 87 P HA -0.200 nan 4.420 nan 0.000 0.218 87 P C 1.395 178.765 177.300 0.117 0.000 1.146 87 P CA 2.188 65.331 63.100 0.072 0.000 0.813 87 P CB 0.170 31.923 31.700 0.088 0.000 0.778 88 A N -1.085 121.789 122.820 0.090 0.000 2.119 88 A HA -0.088 4.234 4.320 0.002 0.000 0.217 88 A C 1.825 179.453 177.584 0.073 0.000 1.153 88 A CA 1.083 53.171 52.037 0.086 0.000 0.692 88 A CB -0.847 18.186 19.000 0.055 0.000 0.799 88 A HN 0.190 nan 8.150 nan 0.000 0.458 89 N N -0.253 118.482 118.700 0.058 0.000 2.270 89 N HA 0.202 4.944 4.740 0.002 0.000 0.198 89 N C -0.413 175.122 175.510 0.041 0.000 1.117 89 N CA 0.145 53.220 53.050 0.041 0.000 0.845 89 N CB 0.526 39.028 38.487 0.025 0.000 0.980 89 N HN 0.418 nan 8.380 nan 0.000 0.486 90 I N 1.772 122.382 120.570 0.066 0.000 2.331 90 I HA 0.300 4.472 4.170 0.002 0.000 0.292 90 I C -0.199 175.986 176.117 0.112 0.000 0.998 90 I CA -0.373 60.958 61.300 0.051 0.000 1.267 90 I CB 1.160 39.160 38.000 -0.001 0.000 1.386 90 I HN -0.256 nan 8.210 nan 0.000 0.476 91 I N 7.153 127.773 120.570 0.082 0.000 2.389 91 I HA 0.319 4.490 4.170 0.002 0.000 0.288 91 I C -0.536 175.653 176.117 0.119 0.000 0.999 91 I CA -0.665 60.706 61.300 0.118 0.000 1.129 91 I CB 2.100 40.144 38.000 0.073 0.000 1.288 91 I HN 0.240 nan 8.210 nan 0.000 0.444 92 V N 8.264 128.296 119.914 0.197 0.000 2.409 92 V HA 0.520 4.641 4.120 0.002 0.000 0.291 92 V C -0.172 176.071 176.094 0.248 0.000 1.020 92 V CA -0.428 61.981 62.300 0.182 0.000 0.848 92 V CB 1.484 33.410 31.823 0.172 0.000 0.990 92 V HN 0.503 nan 8.190 nan 0.000 0.430 93 I N 9.056 129.734 120.570 0.180 0.000 2.342 93 I HA 0.533 4.705 4.170 0.002 0.000 0.291 93 I C -0.028 176.203 176.117 0.190 0.000 1.010 93 I CA -0.202 61.187 61.300 0.148 0.000 1.308 93 I CB 0.564 38.623 38.000 0.098 0.000 1.400 93 I HN 0.788 nan 8.210 nan 0.000 0.488 94 H N 4.142 123.242 119.070 0.049 0.000 3.017 94 H HA 0.348 4.906 4.556 0.003 0.000 0.346 94 H C -1.797 173.607 175.328 0.126 0.000 1.286 94 H CA -1.156 54.922 56.048 0.050 0.000 1.120 94 H CB 1.180 30.886 29.762 -0.094 0.000 1.860 94 H HN 0.548 nan 8.280 nan 0.000 0.542 95 D N 0.877 121.415 120.400 0.231 0.000 2.304 95 D HA 0.130 4.771 4.640 0.002 0.000 0.250 95 D C -0.587 175.894 176.300 0.302 0.000 1.107 95 D CA -0.159 53.968 54.000 0.211 0.000 0.885 95 D CB 1.806 42.773 40.800 0.278 0.000 1.192 95 D HN 0.465 nan 8.370 nan 0.000 0.436 96 D N 2.441 122.949 120.400 0.180 0.000 2.425 96 D HA 0.150 4.792 4.640 0.002 0.000 0.240 96 D C 1.083 177.521 176.300 0.230 0.000 1.080 96 D CA -0.600 53.539 54.000 0.233 0.000 0.836 96 D CB 1.727 42.596 40.800 0.116 0.000 1.125 96 D HN 0.331 nan 8.370 nan 0.000 0.525 97 L N 2.298 123.670 121.223 0.249 0.000 2.201 97 L HA -0.083 4.258 4.340 0.002 0.000 0.212 97 L C 1.115 178.082 176.870 0.162 0.000 1.105 97 L CA 0.842 55.814 54.840 0.219 0.000 0.775 97 L CB 0.140 42.312 42.059 0.190 0.000 0.913 97 L HN 0.326 nan 8.230 nan 0.000 0.440 98 D N -0.369 120.117 120.400 0.142 0.000 2.328 98 D HA 0.148 4.789 4.640 0.002 0.000 0.226 98 D C 0.017 176.372 176.300 0.091 0.000 1.066 98 D CA 0.351 54.413 54.000 0.102 0.000 0.861 98 D CB 0.578 41.432 40.800 0.089 0.000 0.912 98 D HN 0.061 nan 8.370 nan 0.000 0.521 99 L N 2.048 123.335 121.223 0.106 0.000 2.346 99 L HA 0.170 4.512 4.340 0.002 0.000 0.276 99 L C 0.203 177.139 176.870 0.110 0.000 1.006 99 L CA -0.949 53.941 54.840 0.084 0.000 0.817 99 L CB 1.707 43.803 42.059 0.060 0.000 1.272 99 L HN -0.132 nan 8.230 nan 0.000 0.421 100 E N 2.641 122.898 120.200 0.094 0.000 2.436 100 E HA -0.095 4.257 4.350 0.002 0.000 0.262 100 E C -0.262 176.435 176.600 0.161 0.000 1.063 100 E CA -0.365 56.113 56.400 0.131 0.000 0.944 100 E CB 0.182 29.941 29.700 0.098 0.000 0.950 100 E HN 0.354 nan 8.360 nan 0.000 0.444 101 F N 1.198 121.201 119.950 0.089 0.000 2.623 101 F HA 0.247 4.775 4.527 0.002 0.000 0.383 101 F C 1.597 177.418 175.800 0.034 0.000 1.077 101 F CA 1.768 59.821 58.000 0.088 0.000 1.268 101 F CB 0.049 39.113 39.000 0.106 0.000 1.053 101 F HN 0.731 nan 8.300 nan 0.000 0.571 102 G N 4.241 112.508 108.800 -0.887 0.000 2.225 102 G HA2 -0.269 3.692 3.960 0.002 0.000 0.254 102 G HA3 -0.269 3.692 3.960 0.002 0.000 0.254 102 G C 0.535 175.247 174.900 -0.312 0.000 0.988 102 G CA -0.085 44.575 45.100 -0.733 0.000 0.625 102 G HN 0.686 nan 8.290 nan 0.000 0.527 103 R N 0.511 120.903 120.500 -0.180 0.000 2.347 103 R HA 0.530 4.872 4.340 0.002 0.000 0.304 103 R C 0.166 176.415 176.300 -0.085 0.000 1.072 103 R CA -0.131 55.914 56.100 -0.092 0.000 0.980 103 R CB 0.156 30.438 30.300 -0.031 0.000 0.986 103 R HN 0.425 nan 8.270 nan 0.000 0.448 104 I N 4.428 124.952 120.570 -0.075 0.000 2.389 104 I HA 0.399 4.570 4.170 0.002 0.000 0.288 104 I C 0.194 176.284 176.117 -0.045 0.000 0.999 104 I CA -0.514 60.746 61.300 -0.067 0.000 1.129 104 I CB 1.577 39.535 38.000 -0.070 0.000 1.288 104 I HN 0.276 nan 8.210 nan 0.000 0.444 105 R N 5.523 125.999 120.500 -0.040 0.000 2.771 105 R HA 0.722 5.063 4.340 0.002 0.000 0.274 105 R C -1.503 174.786 176.300 -0.018 0.000 0.987 105 R CA -0.725 55.361 56.100 -0.023 0.000 0.908 105 R CB 2.528 32.821 30.300 -0.012 0.000 1.213 105 R HN 0.487 nan 8.270 nan 0.000 0.468 106 L N 1.953 123.171 121.223 -0.008 0.000 2.307 106 L HA 0.598 4.940 4.340 0.002 0.000 0.284 106 L C -0.353 176.519 176.870 0.002 0.000 1.023 106 L CA -0.572 54.268 54.840 0.001 0.000 0.810 106 L CB 1.623 43.683 42.059 0.001 0.000 1.231 106 L HN 0.414 nan 8.230 nan 0.000 0.423 107 K N 2.729 123.132 120.400 0.006 0.000 2.523 107 K HA 0.498 4.820 4.320 0.002 0.000 0.257 107 K C -1.631 174.947 176.600 -0.037 0.000 0.932 107 K CA -0.848 55.432 56.287 -0.012 0.000 0.812 107 K CB 2.980 35.474 32.500 -0.010 0.000 1.326 107 K HN 0.458 nan 8.250 nan 0.000 0.433 108 I N 2.943 123.482 120.570 -0.052 0.000 2.312 108 I HA 0.509 4.681 4.170 0.002 0.000 0.290 108 I C 0.262 176.300 176.117 -0.132 0.000 1.008 108 I CA 0.960 62.212 61.300 -0.081 0.000 1.226 108 I CB 0.558 38.533 38.000 -0.041 0.000 1.371 108 I HN 0.855 nan 8.210 nan 0.000 0.468 109 G N 4.496 113.141 108.800 -0.258 0.000 2.553 109 G HA2 0.380 4.342 3.960 0.002 0.000 0.242 109 G HA3 0.380 4.342 3.960 0.002 0.000 0.242 109 G C 0.397 175.170 174.900 -0.212 0.000 1.277 109 G CA -0.218 44.713 45.100 -0.281 0.000 0.910 109 G HN 2.462 nan 8.290 nan 0.000 0.576 110 G N -2.377 106.338 108.800 -0.142 0.000 2.526 110 G HA2 0.547 4.509 3.960 0.002 0.000 0.250 110 G HA3 0.547 4.509 3.960 0.002 0.000 0.250 110 G C 0.930 175.779 174.900 -0.084 0.000 1.289 110 G CA 0.704 45.752 45.100 -0.087 0.000 0.947 110 G HN 2.547 nan 8.290 nan 0.000 0.517 111 G N -1.520 107.256 108.800 -0.041 0.000 2.563 111 G HA2 0.526 4.487 3.960 0.002 0.000 0.283 111 G HA3 0.526 4.487 3.960 0.002 0.000 0.283 111 G C 0.583 175.469 174.900 -0.023 0.000 1.309 111 G CA 0.764 45.851 45.100 -0.021 0.000 1.022 111 G HN 0.746 nan 8.290 nan 0.000 0.501 112 E N -0.859 119.347 120.200 0.010 0.000 2.250 112 E HA 0.224 4.575 4.350 0.002 0.000 0.192 112 E C 1.699 178.349 176.600 0.084 0.000 0.986 112 E CA 0.911 57.326 56.400 0.024 0.000 0.849 112 E CB 0.159 29.892 29.700 0.054 0.000 0.797 112 E HN 0.904 nan 8.360 nan 0.000 0.482 113 G N 0.286 109.144 108.800 0.096 0.000 2.225 113 G HA2 -0.186 3.775 3.960 0.002 0.000 0.264 113 G HA3 -0.186 3.775 3.960 0.002 0.000 0.264 113 G C 0.850 175.849 174.900 0.164 0.000 1.060 113 G CA 0.376 45.559 45.100 0.138 0.000 0.833 113 G HN 0.740 nan 8.290 nan 0.000 0.498 114 G N -1.146 107.730 108.800 0.127 0.000 2.296 114 G HA2 -0.300 3.662 3.960 0.002 0.000 0.282 114 G HA3 -0.300 3.662 3.960 0.002 0.000 0.282 114 G C 0.192 175.192 174.900 0.168 0.000 1.014 114 G CA 1.447 46.617 45.100 0.117 0.000 0.812 114 G HN 1.842 nan 8.290 nan 0.000 0.508 115 H N 0.586 119.723 119.070 0.111 0.000 2.640 115 H HA 0.353 4.910 4.556 0.002 0.000 0.297 115 H C 1.952 177.349 175.328 0.116 0.000 1.073 115 H CA -0.380 55.766 56.048 0.162 0.000 1.305 115 H CB 0.483 30.333 29.762 0.146 0.000 1.404 115 H HN 0.232 nan 8.280 nan 0.000 0.459 116 N N 3.709 122.609 118.700 0.334 0.000 2.205 116 N HA -0.155 4.586 4.740 0.002 0.000 0.186 116 N C 1.791 177.455 175.510 0.257 0.000 1.015 116 N CA 1.285 54.480 53.050 0.241 0.000 0.862 116 N CB -0.524 38.065 38.487 0.170 0.000 0.986 116 N HN 0.716 nan 8.380 nan 0.000 0.429 117 G N 1.529 110.611 108.800 0.470 0.000 2.404 117 G HA2 -0.076 3.885 3.960 0.002 0.000 0.215 117 G HA3 -0.076 3.885 3.960 0.002 0.000 0.215 117 G C 1.812 176.678 174.900 -0.056 0.000 1.174 117 G CA 0.525 45.707 45.100 0.137 0.000 0.780 117 G HN 0.274 nan 8.290 nan 0.000 0.537 118 L N -0.237 120.880 121.223 -0.177 0.000 2.017 118 L HA -0.034 4.308 4.340 0.002 0.000 0.208 118 L C 2.945 179.833 176.870 0.030 0.000 1.073 118 L CA 1.156 55.928 54.840 -0.113 0.000 0.745 118 L CB -0.439 41.514 42.059 -0.177 0.000 0.894 118 L HN 0.172 nan 8.230 nan 0.000 0.432 119 R N -0.197 120.338 120.500 0.057 0.000 2.096 119 R HA -0.238 4.103 4.340 0.002 0.000 0.240 119 R C 2.573 178.901 176.300 0.047 0.000 1.139 119 R CA 2.108 58.248 56.100 0.067 0.000 0.952 119 R CB -0.345 30.002 30.300 0.078 0.000 0.854 119 R HN 0.241 nan 8.270 nan 0.000 0.436 120 S N -0.467 115.255 115.700 0.036 0.000 2.368 120 S HA -0.092 4.380 4.470 0.002 0.000 0.225 120 S C 1.941 176.529 174.600 -0.020 0.000 1.030 120 S CA 1.448 59.657 58.200 0.015 0.000 0.999 120 S CB -0.121 63.091 63.200 0.020 0.000 0.844 120 S HN 0.257 nan 8.310 nan 0.000 0.459 121 V N 1.425 121.304 119.914 -0.059 0.000 2.358 121 V HA -0.102 4.019 4.120 0.002 0.000 0.246 121 V C 2.485 178.500 176.094 -0.131 0.000 1.047 121 V CA 1.667 63.869 62.300 -0.164 0.000 1.035 121 V CB -0.731 30.895 31.823 -0.329 0.000 0.658 121 V HN 0.413 nan 8.190 nan 0.000 0.452 122 V N 0.546 120.471 119.914 0.018 0.000 2.287 122 V HA -0.279 3.842 4.120 0.002 0.000 0.248 122 V C 2.702 178.833 176.094 0.060 0.000 1.053 122 V CA 2.214 64.592 62.300 0.130 0.000 1.027 122 V CB -1.155 30.769 31.823 0.169 0.000 0.646 122 V HN 0.566 nan 8.190 nan 0.000 0.447 123 A N -0.522 122.320 122.820 0.036 0.000 2.067 123 A HA 0.038 4.360 4.320 0.002 0.000 0.219 123 A C 2.311 179.902 177.584 0.011 0.000 1.158 123 A CA 1.775 53.828 52.037 0.026 0.000 0.661 123 A CB -0.494 18.520 19.000 0.024 0.000 0.801 123 A HN 0.567 nan 8.150 nan 0.000 0.452 124 A N -0.378 122.436 122.820 -0.010 0.000 1.898 124 A HA 0.179 4.501 4.320 0.002 0.000 0.214 124 A C 1.904 179.475 177.584 -0.022 0.000 1.183 124 A CA 1.099 53.124 52.037 -0.020 0.000 0.622 124 A CB -0.369 18.606 19.000 -0.042 0.000 0.824 124 A HN 0.425 nan 8.150 nan 0.000 0.444 125 L N -0.825 120.373 121.223 -0.041 0.000 2.558 125 L HA 0.183 4.525 4.340 0.002 0.000 0.225 125 L C 1.670 178.552 176.870 0.021 0.000 1.128 125 L CA 0.468 55.292 54.840 -0.026 0.000 0.868 125 L CB -0.294 41.720 42.059 -0.075 0.000 1.006 125 L HN 0.561 nan 8.230 nan 0.000 0.454 126 G N 0.735 109.553 108.800 0.030 0.000 2.187 126 G HA2 -0.315 3.646 3.960 0.002 0.000 0.261 126 G HA3 -0.315 3.646 3.960 0.002 0.000 0.261 126 G C 0.308 175.244 174.900 0.059 0.000 1.000 126 G CA 0.807 45.931 45.100 0.041 0.000 0.718 126 G HN 0.402 nan 8.290 nan 0.000 0.519 127 T N -2.355 112.256 114.554 0.094 0.000 2.802 127 T HA 0.615 4.967 4.350 0.002 0.000 0.311 127 T C 0.554 175.383 174.700 0.215 0.000 1.405 127 T CA -0.060 62.112 62.100 0.121 0.000 1.016 127 T CB 1.189 70.126 68.868 0.115 0.000 1.352 127 T HN 0.077 nan 8.240 nan 0.000 0.498 128 K N 0.634 121.119 120.400 0.142 0.000 2.373 128 K HA 0.234 4.555 4.320 0.002 0.000 0.200 128 K C -0.117 176.406 176.600 -0.128 0.000 1.054 128 K CA -0.290 56.032 56.287 0.058 0.000 1.065 128 K CB 0.509 32.990 32.500 -0.032 0.000 0.886 128 K HN 0.397 nan 8.250 nan 0.000 0.546 129 D N 2.055 122.473 120.400 0.030 0.000 2.885 129 D HA 0.038 4.679 4.640 0.002 0.000 0.234 129 D C -0.776 175.581 176.300 0.094 0.000 1.129 129 D CA 0.342 54.341 54.000 -0.001 0.000 0.991 129 D CB -0.399 40.420 40.800 0.031 0.000 1.137 129 D HN 0.097 nan 8.370 nan 0.000 0.459 130 F N -1.676 118.273 119.950 -0.001 0.000 2.593 130 F HA 0.493 5.021 4.527 0.002 0.000 0.320 130 F C 0.164 175.968 175.800 0.006 0.000 1.060 130 F CA -1.397 56.603 58.000 0.000 0.000 0.940 130 F CB 0.855 39.852 39.000 -0.005 0.000 1.268 130 F HN -0.301 nan 8.300 nan 0.000 0.475 131 Q N 1.337 121.252 119.800 0.191 0.000 2.354 131 Q HA 0.587 4.928 4.340 0.002 0.000 0.244 131 Q C -1.114 174.983 176.000 0.161 0.000 0.969 131 Q CA -0.638 55.220 55.803 0.093 0.000 0.885 131 Q CB 1.240 30.030 28.738 0.086 0.000 1.241 131 Q HN 0.585 nan 8.270 nan 0.000 0.461 132 R N 0.374 120.931 120.500 0.096 0.000 2.575 132 R HA 0.415 4.757 4.340 0.002 0.000 0.293 132 R C -1.433 174.951 176.300 0.139 0.000 0.983 132 R CA -0.590 55.628 56.100 0.198 0.000 0.887 132 R CB 1.716 32.167 30.300 0.251 0.000 1.184 132 R HN 0.296 nan 8.270 nan 0.000 0.445 133 V N 4.425 124.411 119.914 0.120 0.000 2.288 133 V HA 0.333 4.454 4.120 0.002 0.000 0.266 133 V C -0.025 175.984 176.094 -0.142 0.000 1.048 133 V CA -0.665 61.642 62.300 0.010 0.000 0.842 133 V CB 0.474 32.309 31.823 0.019 0.000 1.064 133 V HN 0.573 nan 8.190 nan 0.000 0.472 134 R N 5.736 126.130 120.500 -0.177 0.000 2.234 134 R HA 0.606 4.948 4.340 0.002 0.000 0.324 134 R C -0.794 175.389 176.300 -0.194 0.000 1.054 134 R CA -0.251 55.647 56.100 -0.337 0.000 0.912 134 R CB 0.950 31.166 30.300 -0.141 0.000 1.030 134 R HN 0.549 nan 8.270 nan 0.000 0.455 135 I N 2.120 122.570 120.570 -0.200 0.000 2.354 135 I HA 0.252 4.423 4.170 0.002 0.000 0.286 135 I C 0.757 176.864 176.117 -0.015 0.000 1.007 135 I CA -0.711 60.536 61.300 -0.089 0.000 1.167 135 I CB 1.880 39.847 38.000 -0.056 0.000 1.320 135 I HN 0.705 nan 8.210 nan 0.000 0.458 136 G N 6.189 114.982 108.800 -0.011 0.000 2.378 136 G HA2 0.394 4.356 3.960 0.002 0.000 0.255 136 G HA3 0.394 4.356 3.960 0.002 0.000 0.255 136 G C 0.600 175.609 174.900 0.181 0.000 1.270 136 G CA -0.298 44.846 45.100 0.074 0.000 0.876 136 G HN 0.869 nan 8.290 nan 0.000 0.521 137 I N 0.385 121.149 120.570 0.323 0.000 4.147 137 I HA 0.489 4.661 4.170 0.002 0.000 0.329 137 I C 0.928 177.362 176.117 0.528 0.000 1.424 137 I CA -0.080 61.549 61.300 0.547 0.000 1.127 137 I CB -0.156 38.132 38.000 0.482 0.000 1.128 137 I HN 0.848 nan 8.210 nan 0.000 0.417 138 G N 2.448 111.469 108.800 0.369 0.000 2.901 138 G HA2 -0.184 3.778 3.960 0.002 0.000 0.654 138 G HA3 -0.184 3.778 3.960 0.002 0.000 0.654 138 G C -0.390 174.647 174.900 0.229 0.000 1.550 138 G CA -0.708 44.556 45.100 0.272 0.000 0.978 138 G HN 0.395 nan 8.290 nan 0.000 0.566 139 R N 0.973 121.513 120.500 0.066 0.000 2.582 139 R HA 0.407 4.748 4.340 0.002 0.000 0.271 139 R C -1.578 174.474 176.300 -0.413 0.000 1.078 139 R CA -1.134 54.917 56.100 -0.081 0.000 1.127 139 R CB 0.319 30.578 30.300 -0.067 0.000 1.038 139 R HN 0.590 nan 8.270 nan 0.000 0.500 140 P HA 0.203 nan 4.420 nan 0.000 0.274 140 P C -2.325 174.617 177.300 -0.597 0.000 1.246 140 P CA -1.125 61.139 63.100 -1.393 0.000 0.795 140 P CB -0.114 30.849 31.700 -1.229 0.000 1.006 141 P HA 0.045 nan 4.420 nan 0.000 0.274 141 P C 1.229 178.427 177.300 -0.170 0.000 1.246 141 P CA -0.049 62.922 63.100 -0.215 0.000 0.795 141 P CB 0.191 31.812 31.700 -0.132 0.000 1.006 142 G N 1.882 110.617 108.800 -0.109 0.000 2.469 142 G HA2 -0.276 3.686 3.960 0.002 0.000 0.220 142 G HA3 -0.276 3.686 3.960 0.002 0.000 0.220 142 G C 1.306 176.164 174.900 -0.069 0.000 1.136 142 G CA 0.386 45.437 45.100 -0.081 0.000 0.759 142 G HN 0.677 nan 8.290 nan 0.000 0.562 143 R N -0.405 120.059 120.500 -0.061 0.000 2.357 143 R HA 0.194 4.535 4.340 0.002 0.000 0.202 143 R C -0.001 176.276 176.300 -0.039 0.000 1.047 143 R CA 0.493 56.568 56.100 -0.042 0.000 1.034 143 R CB 0.006 30.288 30.300 -0.030 0.000 0.875 143 R HN 0.034 nan 8.270 nan 0.000 0.473 144 K N 1.743 122.106 120.400 -0.062 0.000 2.507 144 K HA 0.122 4.444 4.320 0.002 0.000 0.251 144 K C -1.558 175.009 176.600 -0.055 0.000 0.943 144 K CA -0.878 55.383 56.287 -0.042 0.000 0.794 144 K CB 2.334 34.825 32.500 -0.016 0.000 1.188 144 K HN -0.001 nan 8.250 nan 0.000 0.428 145 D N 3.811 124.196 120.400 -0.024 0.000 2.424 145 D HA 0.035 4.676 4.640 0.002 0.000 0.244 145 D C -1.002 175.295 176.300 -0.006 0.000 1.134 145 D CA -1.220 52.766 54.000 -0.024 0.000 0.881 145 D CB 1.082 41.873 40.800 -0.016 0.000 1.191 145 D HN 0.138 nan 8.370 nan 0.000 0.445 146 P HA -0.265 nan 4.420 nan 0.000 0.216 146 P C 0.921 178.235 177.300 0.022 0.000 1.153 146 P CA 1.594 64.707 63.100 0.022 0.000 0.858 146 P CB -0.056 31.645 31.700 0.000 0.000 0.789 147 A N 0.135 122.934 122.820 -0.035 0.000 2.019 147 A HA 0.001 4.323 4.320 0.002 0.000 0.219 147 A C 2.465 179.999 177.584 -0.083 0.000 1.164 147 A CA 1.935 53.911 52.037 -0.102 0.000 0.644 147 A CB -1.335 17.619 19.000 -0.078 0.000 0.805 147 A HN 0.261 nan 8.150 nan 0.000 0.449 148 A N -1.179 121.632 122.820 -0.015 0.000 1.897 148 A HA 0.088 4.410 4.320 0.002 0.000 0.215 148 A C 1.953 179.551 177.584 0.024 0.000 1.181 148 A CA 1.320 53.358 52.037 0.002 0.000 0.620 148 A CB -0.660 18.350 19.000 0.017 0.000 0.821 148 A HN 0.583 nan 8.150 nan 0.000 0.443 149 F N 1.555 121.436 119.950 -0.116 0.000 2.065 149 F HA -0.232 4.297 4.527 0.003 0.000 0.298 149 F C 2.345 178.041 175.800 -0.173 0.000 1.112 149 F CA 2.338 60.263 58.000 -0.126 0.000 1.212 149 F CB -0.518 38.421 39.000 -0.102 0.000 0.975 149 F HN 0.133 nan 8.300 nan 0.000 0.476 150 V N -0.915 118.852 119.914 -0.245 0.000 2.759 150 V HA -0.176 3.945 4.120 0.002 0.000 0.256 150 V C 1.955 177.860 176.094 -0.314 0.000 1.080 150 V CA 1.732 63.786 62.300 -0.410 0.000 1.101 150 V CB -1.135 30.344 31.823 -0.573 0.000 0.698 150 V HN 0.430 nan 8.190 nan 0.000 0.477 151 L N 1.002 122.102 121.223 -0.205 0.000 2.591 151 L HA 0.259 4.601 4.340 0.002 0.000 0.228 151 L C 1.120 177.936 176.870 -0.091 0.000 1.133 151 L CA 0.194 55.009 54.840 -0.041 0.000 0.880 151 L CB -0.426 41.661 42.059 0.046 0.000 1.033 151 L HN 0.644 nan 8.230 nan 0.000 0.450 152 E N -0.851 119.222 120.200 -0.212 0.000 2.243 152 E HA 0.327 4.678 4.350 0.002 0.000 0.260 152 E C -0.634 175.781 176.600 -0.308 0.000 0.985 152 E CA -1.030 55.238 56.400 -0.219 0.000 0.858 152 E CB 0.809 30.403 29.700 -0.177 0.000 1.210 152 E HN -0.033 nan 8.360 nan 0.000 0.411 153 N N 0.259 118.828 118.700 -0.219 0.000 2.424 153 N HA 0.175 4.916 4.740 0.002 0.000 0.257 153 N C -0.509 174.862 175.510 -0.232 0.000 1.250 153 N CA -0.116 52.823 53.050 -0.185 0.000 0.946 153 N CB 0.272 38.723 38.487 -0.060 0.000 1.175 153 N HN 0.308 nan 8.380 nan 0.000 0.477 154 F N 0.141 120.040 119.950 -0.086 0.000 2.490 154 F HA 0.005 4.533 4.527 0.002 0.000 0.336 154 F C 1.921 177.666 175.800 -0.092 0.000 1.178 154 F CA -0.288 57.649 58.000 -0.105 0.000 1.301 154 F CB 0.257 39.227 39.000 -0.050 0.000 1.175 154 F HN 0.353 nan 8.300 nan 0.000 0.593 155 T N -0.085 114.526 114.554 0.095 0.000 2.802 155 T HA 0.115 4.467 4.350 0.002 0.000 0.305 155 T C -1.872 172.845 174.700 0.028 0.000 1.053 155 T CA -1.331 60.786 62.100 0.027 0.000 1.058 155 T CB 0.926 69.790 68.868 -0.007 0.000 0.988 155 T HN 0.301 nan 8.240 nan 0.000 0.539 156 P HA -0.061 nan 4.420 nan 0.000 0.216 156 P C 1.636 178.938 177.300 0.004 0.000 1.150 156 P CA 1.635 64.743 63.100 0.013 0.000 0.843 156 P CB -0.301 31.404 31.700 0.007 0.000 0.787 157 A N -0.016 122.794 122.820 -0.016 0.000 1.873 157 A HA -0.213 4.109 4.320 0.002 0.000 0.215 157 A C 2.093 179.655 177.584 -0.038 0.000 1.186 157 A CA 1.598 53.622 52.037 -0.023 0.000 0.616 157 A CB -1.147 17.831 19.000 -0.035 0.000 0.823 157 A HN 0.196 nan 8.150 nan 0.000 0.442 158 E N -0.439 119.678 120.200 -0.138 0.000 2.106 158 E HA -0.163 4.188 4.350 0.002 0.000 0.192 158 E C 2.509 179.105 176.600 -0.006 0.000 0.984 158 E CA 1.228 57.473 56.400 -0.258 0.000 0.806 158 E CB -0.372 28.950 29.700 -0.629 0.000 0.750 158 E HN 0.602 nan 8.360 nan 0.000 0.458 159 R N 1.306 121.813 120.500 0.012 0.000 2.103 159 R HA -0.066 4.276 4.340 0.002 0.000 0.242 159 R C 2.320 178.635 176.300 0.024 0.000 1.142 159 R CA 1.769 57.890 56.100 0.035 0.000 0.960 159 R CB -1.597 28.738 30.300 0.058 0.000 0.858 159 R HN 0.288 nan 8.270 nan 0.000 0.439 160 A N 0.800 123.639 122.820 0.031 0.000 1.972 160 A HA -0.119 4.202 4.320 0.002 0.000 0.219 160 A C 2.081 179.685 177.584 0.033 0.000 1.169 160 A CA 1.519 53.574 52.037 0.030 0.000 0.635 160 A CB -0.046 18.972 19.000 0.030 0.000 0.810 160 A HN 0.569 nan 8.150 nan 0.000 0.446 161 E N -0.357 119.886 120.200 0.071 0.000 2.190 161 E HA -0.001 4.350 4.350 0.002 0.000 0.191 161 E C 2.151 178.732 176.600 -0.031 0.000 0.978 161 E CA 0.832 57.264 56.400 0.054 0.000 0.839 161 E CB -0.796 28.999 29.700 0.158 0.000 0.787 161 E HN 0.331 nan 8.360 nan 0.000 0.473 162 V N 2.311 122.200 119.914 -0.042 0.000 2.277 162 V HA -0.263 3.858 4.120 0.002 0.000 0.253 162 V C -0.627 175.399 176.094 -0.114 0.000 1.067 162 V CA 2.449 64.643 62.300 -0.176 0.000 1.047 162 V CB -1.732 29.922 31.823 -0.282 0.000 0.649 162 V HN 0.194 nan 8.190 nan 0.000 0.447 163 P HA -0.173 nan 4.420 nan 0.000 0.214 163 P C 2.019 179.295 177.300 -0.041 0.000 1.163 163 P CA 2.281 65.362 63.100 -0.032 0.000 0.883 163 P CB -0.230 31.463 31.700 -0.012 0.000 0.788 164 T N -1.626 112.900 114.554 -0.047 0.000 2.867 164 T HA -0.104 4.248 4.350 0.002 0.000 0.268 164 T C 1.725 176.381 174.700 -0.073 0.000 1.057 164 T CA 0.950 63.020 62.100 -0.049 0.000 1.136 164 T CB -0.897 67.945 68.868 -0.044 0.000 0.874 164 T HN -0.099 nan 8.240 nan 0.000 0.466 165 I N 0.541 121.042 120.570 -0.114 0.000 2.226 165 I HA -0.156 4.015 4.170 0.002 0.000 0.245 165 I C 2.726 178.780 176.117 -0.106 0.000 1.100 165 I CA 0.984 62.192 61.300 -0.154 0.000 1.374 165 I CB -0.439 37.398 38.000 -0.272 0.000 1.057 165 I HN 0.371 nan 8.210 nan 0.000 0.413 166 C N 0.555 119.807 119.300 -0.080 0.000 2.432 166 C HA -0.086 4.376 4.460 0.002 0.000 0.280 166 C C 2.652 177.628 174.990 -0.023 0.000 1.353 166 C CA 0.498 59.493 59.018 -0.038 0.000 1.766 166 C CB -0.984 26.749 27.740 -0.011 0.000 1.924 166 C HN 0.474 nan 8.230 nan 0.000 0.509 167 E N 0.380 120.563 120.200 -0.029 0.000 2.072 167 E HA -0.139 4.213 4.350 0.002 0.000 0.190 167 E C 2.314 178.899 176.600 -0.024 0.000 0.982 167 E CA 0.955 57.344 56.400 -0.019 0.000 0.803 167 E CB -0.380 29.308 29.700 -0.019 0.000 0.755 167 E HN 0.625 nan 8.360 nan 0.000 0.453 168 Q N 0.324 120.101 119.800 -0.038 0.000 2.079 168 Q HA -0.017 4.325 4.340 0.002 0.000 0.200 168 Q C 2.113 178.092 176.000 -0.035 0.000 0.974 168 Q CA 1.226 57.005 55.803 -0.039 0.000 0.840 168 Q CB -0.427 28.279 28.738 -0.053 0.000 0.898 168 Q HN 0.224 nan 8.270 nan 0.000 0.430 169 A N 0.862 123.658 122.820 -0.040 0.000 1.972 169 A HA -0.069 4.253 4.320 0.002 0.000 0.219 169 A C 2.274 179.851 177.584 -0.012 0.000 1.169 169 A CA 1.768 53.786 52.037 -0.031 0.000 0.635 169 A CB -0.517 18.463 19.000 -0.034 0.000 0.810 169 A HN 0.349 nan 8.150 nan 0.000 0.446 170 A N 0.136 122.952 122.820 -0.007 0.000 1.898 170 A HA -0.133 4.189 4.320 0.002 0.000 0.216 170 A C 1.752 179.334 177.584 -0.003 0.000 1.181 170 A CA 1.713 53.752 52.037 0.003 0.000 0.620 170 A CB -0.487 18.517 19.000 0.007 0.000 0.819 170 A HN 0.445 nan 8.150 nan 0.000 0.442 171 D N 0.299 120.694 120.400 -0.009 0.000 2.144 171 D HA -0.037 4.604 4.640 0.002 0.000 0.200 171 D C 2.204 178.498 176.300 -0.010 0.000 0.978 171 D CA 1.449 55.442 54.000 -0.010 0.000 0.833 171 D CB -0.467 40.325 40.800 -0.014 0.000 0.961 171 D HN 0.419 nan 8.370 nan 0.000 0.470 172 A N 0.599 123.411 122.820 -0.013 0.000 1.877 172 A HA -0.168 4.154 4.320 0.002 0.000 0.216 172 A C 2.383 179.964 177.584 -0.005 0.000 1.186 172 A CA 2.168 54.198 52.037 -0.012 0.000 0.620 172 A CB -0.997 17.992 19.000 -0.018 0.000 0.822 172 A HN 0.211 nan 8.150 nan 0.000 0.443 173 T N 0.092 114.646 114.554 -0.001 0.000 2.684 173 T HA -0.170 4.182 4.350 0.002 0.000 0.267 173 T C 1.757 176.458 174.700 0.003 0.000 1.036 173 T CA 1.728 63.832 62.100 0.007 0.000 1.148 173 T CB -0.321 68.556 68.868 0.015 0.000 0.863 173 T HN 0.646 nan 8.240 nan 0.000 0.436 174 E N 0.356 120.555 120.200 -0.001 0.000 2.077 174 E HA -0.099 4.252 4.350 0.002 0.000 0.193 174 E C 2.125 178.722 176.600 -0.006 0.000 0.989 174 E CA 0.765 57.162 56.400 -0.005 0.000 0.800 174 E CB -0.226 29.470 29.700 -0.007 0.000 0.746 174 E HN 0.212 nan 8.360 nan 0.000 0.452 175 L N 1.145 122.364 121.223 -0.005 0.000 2.093 175 L HA -0.100 4.241 4.340 0.002 0.000 0.208 175 L C 2.071 178.939 176.870 -0.003 0.000 1.085 175 L CA 1.195 56.032 54.840 -0.005 0.000 0.755 175 L CB -0.323 41.732 42.059 -0.007 0.000 0.904 175 L HN 0.158 nan 8.230 nan 0.000 0.435 176 L N -1.360 119.863 121.223 -0.001 0.000 2.017 176 L HA -0.218 4.123 4.340 0.002 0.000 0.208 176 L C 2.426 179.297 176.870 0.002 0.000 1.073 176 L CA 1.214 56.056 54.840 0.003 0.000 0.745 176 L CB -0.232 41.832 42.059 0.008 0.000 0.894 176 L HN 0.205 nan 8.230 nan 0.000 0.432 177 I N 0.505 121.075 120.570 0.000 0.000 2.118 177 I HA -0.341 3.831 4.170 0.002 0.000 0.241 177 I C 2.546 178.660 176.117 -0.005 0.000 1.070 177 I CA 2.012 63.310 61.300 -0.003 0.000 1.327 177 I CB -1.326 36.669 38.000 -0.009 0.000 1.034 177 I HN 0.533 nan 8.210 nan 0.000 0.405 178 E N -0.036 120.161 120.200 -0.006 0.000 2.216 178 E HA -0.226 4.125 4.350 0.002 0.000 0.192 178 E C 2.055 178.652 176.600 -0.004 0.000 0.988 178 E CA 0.880 57.276 56.400 -0.006 0.000 0.834 178 E CB 0.298 29.994 29.700 -0.007 0.000 0.772 178 E HN 0.346 nan 8.360 nan 0.000 0.479 179 Q N -0.270 119.529 119.800 -0.003 0.000 2.387 179 Q HA 0.269 4.610 4.340 0.002 0.000 0.208 179 Q C 0.016 176.015 176.000 -0.001 0.000 0.935 179 Q CA 1.192 56.994 55.803 -0.002 0.000 0.891 179 Q CB 1.341 30.077 28.738 -0.003 0.000 1.007 179 Q HN 0.311 nan 8.270 nan 0.000 0.548 180 G N -0.327 108.474 108.800 0.001 0.000 2.674 180 G HA2 -0.217 3.744 3.960 0.002 0.000 0.686 180 G HA3 -0.217 3.744 3.960 0.002 0.000 0.686 180 G C 0.220 175.122 174.900 0.003 0.000 1.195 180 G CA -0.041 45.061 45.100 0.003 0.000 0.776 180 G HN 0.240 nan 8.290 nan 0.000 0.654 181 M N 0.170 119.773 119.600 0.005 0.000 2.103 181 M HA -0.074 4.407 4.480 0.002 0.000 0.255 181 M C 1.369 177.669 176.300 0.000 0.000 1.074 181 M CA 2.568 57.870 55.300 0.004 0.000 1.090 181 M CB -0.126 32.477 32.600 0.004 0.000 1.325 181 M HN 0.723 nan 8.290 nan 0.000 0.403 182 E N 0.000 120.200 120.200 -0.000 0.000 2.725 182 E HA 0.000 4.351 4.350 0.002 0.000 0.291 182 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 182 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440