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 1myg_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.863 174.900 -0.061 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 L N 1.224 122.384 121.223 -0.106 0.000 2.334 2 L HA 0.657 4.997 4.340 -0.001 0.000 0.275 2 L C 1.309 178.118 176.870 -0.101 0.000 1.036 2 L CA -0.474 54.170 54.840 -0.326 0.000 0.807 2 L CB 1.681 43.123 42.059 -1.028 0.000 1.231 2 L HN 0.830 nan 8.230 nan 0.000 0.438 3 S N -0.195 115.441 115.700 -0.107 0.000 2.608 3 S HA 0.130 4.599 4.470 -0.001 0.000 0.261 3 S C 0.614 175.282 174.600 0.113 0.000 1.314 3 S CA -0.467 57.743 58.200 0.017 0.000 0.992 3 S CB 0.572 63.765 63.200 -0.012 0.000 0.935 3 S HN 0.613 nan 8.310 nan 0.000 0.564 4 D N 1.500 121.991 120.400 0.152 0.000 2.182 4 D HA -0.003 4.636 4.640 -0.001 0.000 0.201 4 D C 2.077 178.465 176.300 0.147 0.000 0.986 4 D CA 1.639 55.755 54.000 0.194 0.000 0.847 4 D CB -1.090 39.781 40.800 0.117 0.000 0.942 4 D HN 0.758 nan 8.370 nan 0.000 0.467 5 G N 0.838 109.681 108.800 0.073 0.000 2.459 5 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 5 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 5 G C 1.557 176.466 174.900 0.016 0.000 1.183 5 G CA 0.707 45.829 45.100 0.038 0.000 0.776 5 G HN 0.296 nan 8.290 nan 0.000 0.552 6 E N -0.440 119.735 120.200 -0.042 0.000 2.047 6 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 6 E C 2.243 178.761 176.600 -0.137 0.000 0.987 6 E CA 0.813 57.127 56.400 -0.144 0.000 0.799 6 E CB -0.227 29.308 29.700 -0.276 0.000 0.752 6 E HN 0.691 nan 8.360 nan 0.000 0.449 7 W N 1.212 122.511 121.300 -0.001 0.000 2.342 7 W HA -0.225 4.435 4.660 -0.001 0.000 0.297 7 W C 2.658 179.182 176.519 0.010 0.000 1.213 7 W CA 0.790 58.133 57.345 -0.004 0.000 1.251 7 W CB -0.093 29.357 29.460 -0.017 0.000 1.136 7 W HN 0.142 nan 8.180 nan 0.000 0.526 8 Q N 0.587 120.527 119.800 0.233 0.000 2.030 8 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 8 Q C 2.044 178.119 176.000 0.124 0.000 0.986 8 Q CA 1.955 57.849 55.803 0.151 0.000 0.843 8 Q CB -0.839 27.957 28.738 0.097 0.000 0.904 8 Q HN 0.334 nan 8.270 nan 0.000 0.420 9 L N -0.921 120.355 121.223 0.087 0.000 2.042 9 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 9 L C 2.297 179.238 176.870 0.118 0.000 1.076 9 L CA 0.973 55.857 54.840 0.074 0.000 0.749 9 L CB -0.580 41.496 42.059 0.029 0.000 0.893 9 L HN 0.131 nan 8.230 nan 0.000 0.432 10 V N 0.232 120.219 119.914 0.122 0.000 2.255 10 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 10 V C 2.386 178.620 176.094 0.235 0.000 1.051 10 V CA 1.945 64.349 62.300 0.173 0.000 1.018 10 V CB -0.451 31.470 31.823 0.163 0.000 0.641 10 V HN 0.356 nan 8.190 nan 0.000 0.445 11 L N -0.279 121.080 121.223 0.226 0.000 2.083 11 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 11 L C 2.308 179.287 176.870 0.182 0.000 1.083 11 L CA 1.838 56.804 54.840 0.209 0.000 0.752 11 L CB -0.831 41.327 42.059 0.164 0.000 0.899 11 L HN 0.463 nan 8.230 nan 0.000 0.433 12 N N -0.371 118.412 118.700 0.138 0.000 2.080 12 N HA -0.163 4.577 4.740 -0.001 0.000 0.189 12 N C 1.913 177.465 175.510 0.070 0.000 1.036 12 N CA 1.059 54.163 53.050 0.091 0.000 0.846 12 N CB -0.019 38.512 38.487 0.073 0.000 1.015 12 N HN 0.016 nan 8.380 nan 0.000 0.423 13 V N 1.152 121.127 119.914 0.103 0.000 2.332 13 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 13 V C 1.882 177.968 176.094 -0.014 0.000 1.055 13 V CA 1.425 63.756 62.300 0.052 0.000 1.038 13 V CB -0.569 31.368 31.823 0.189 0.000 0.651 13 V HN 0.584 nan 8.190 nan 0.000 0.450 14 W N 0.867 122.123 121.300 -0.073 0.000 2.364 14 W HA -0.170 4.489 4.660 -0.001 0.000 0.281 14 W C 2.122 178.562 176.519 -0.133 0.000 1.219 14 W CA 1.492 58.774 57.345 -0.104 0.000 1.220 14 W CB -0.439 28.993 29.460 -0.047 0.000 1.127 14 W HN 0.399 nan 8.180 nan 0.000 0.556 15 G N 1.172 109.938 108.800 -0.057 0.000 2.440 15 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 15 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 15 G C 1.610 176.363 174.900 -0.246 0.000 1.154 15 G CA 1.107 46.147 45.100 -0.101 0.000 0.767 15 G HN 0.087 nan 8.290 nan 0.000 0.552 16 K N 0.446 120.639 120.400 -0.344 0.000 2.001 16 K HA -0.095 4.224 4.320 -0.001 0.000 0.214 16 K C 2.636 178.866 176.600 -0.616 0.000 1.050 16 K CA 1.273 57.270 56.287 -0.483 0.000 0.934 16 K CB -1.294 30.700 32.500 -0.843 0.000 0.718 16 K HN 0.296 nan 8.250 nan 0.000 0.443 17 V N 1.980 121.324 119.914 -0.950 0.000 2.287 17 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 17 V C 2.158 177.797 176.094 -0.758 0.000 1.053 17 V CA 1.883 63.401 62.300 -1.304 0.000 1.027 17 V CB -0.613 30.151 31.823 -1.764 0.000 0.646 17 V HN 0.393 nan 8.190 nan 0.000 0.447 18 E N 0.397 120.234 120.200 -0.605 0.000 2.333 18 E HA -0.113 4.236 4.350 -0.001 0.000 0.198 18 E C 2.106 178.607 176.600 -0.165 0.000 1.007 18 E CA 0.994 57.217 56.400 -0.294 0.000 0.845 18 E CB -0.273 29.340 29.700 -0.145 0.000 0.766 18 E HN 0.630 nan 8.360 nan 0.000 0.507 19 A N 1.128 123.853 122.820 -0.157 0.000 2.167 19 A HA -0.085 4.235 4.320 -0.001 0.000 0.214 19 A C 0.822 178.390 177.584 -0.026 0.000 1.151 19 A CA 0.806 52.802 52.037 -0.069 0.000 0.735 19 A CB 0.351 19.323 19.000 -0.047 0.000 0.802 19 A HN 0.100 nan 8.150 nan 0.000 0.467 20 D N -1.445 118.943 120.400 -0.020 0.000 3.118 20 D HA 0.217 4.856 4.640 -0.001 0.000 0.259 20 D C 0.631 176.971 176.300 0.066 0.000 1.292 20 D CA -0.162 53.875 54.000 0.061 0.000 0.784 20 D CB 0.002 40.880 40.800 0.130 0.000 1.413 20 D HN -0.127 nan 8.370 nan 0.000 0.583 21 V N 1.068 120.962 119.914 -0.035 0.000 2.307 21 V HA -0.133 3.986 4.120 -0.001 0.000 0.245 21 V C 2.642 178.737 176.094 0.000 0.000 1.045 21 V CA 2.172 64.435 62.300 -0.061 0.000 1.024 21 V CB -0.682 31.108 31.823 -0.054 0.000 0.651 21 V HN 0.519 nan 8.190 nan 0.000 0.449 22 A N 0.553 123.375 122.820 0.003 0.000 1.972 22 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 22 A C 2.394 179.969 177.584 -0.016 0.000 1.169 22 A CA 1.854 53.889 52.037 -0.003 0.000 0.635 22 A CB -1.152 17.848 19.000 -0.000 0.000 0.810 22 A HN 0.533 nan 8.150 nan 0.000 0.446 23 G N -1.049 107.744 108.800 -0.013 0.000 2.421 23 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 23 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 23 G C 1.374 176.207 174.900 -0.110 0.000 1.171 23 G CA 1.306 46.365 45.100 -0.067 0.000 0.775 23 G HN 0.684 nan 8.290 nan 0.000 0.543 24 H N 0.145 119.146 119.070 -0.115 0.000 2.389 24 H HA 0.072 4.627 4.556 -0.001 0.000 0.299 24 H C 2.813 178.065 175.328 -0.127 0.000 1.081 24 H CA 1.179 57.146 56.048 -0.135 0.000 1.345 24 H CB -0.406 29.249 29.762 -0.179 0.000 1.393 24 H HN 0.349 nan 8.280 nan 0.000 0.520 25 G N 0.161 108.967 108.800 0.010 0.000 2.446 25 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.217 25 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.217 25 G C 1.594 176.440 174.900 -0.091 0.000 1.168 25 G CA 0.937 46.014 45.100 -0.038 0.000 0.771 25 G HN 0.452 nan 8.290 nan 0.000 0.551 26 Q N -0.077 119.667 119.800 -0.094 0.000 2.061 26 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 26 Q C 2.413 178.317 176.000 -0.160 0.000 0.984 26 Q CA 1.674 57.398 55.803 -0.131 0.000 0.846 26 Q CB -0.233 28.442 28.738 -0.105 0.000 0.902 26 Q HN 0.609 nan 8.270 nan 0.000 0.421 27 E N -0.595 119.519 120.200 -0.145 0.000 2.106 27 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 27 E C 2.074 178.582 176.600 -0.153 0.000 0.984 27 E CA 1.157 57.466 56.400 -0.152 0.000 0.806 27 E CB 0.164 29.764 29.700 -0.166 0.000 0.750 27 E HN 0.250 nan 8.360 nan 0.000 0.458 28 V N 1.559 121.392 119.914 -0.135 0.000 2.287 28 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 28 V C 2.392 178.346 176.094 -0.234 0.000 1.053 28 V CA 1.486 63.708 62.300 -0.130 0.000 1.027 28 V CB -0.416 31.360 31.823 -0.078 0.000 0.646 28 V HN 0.310 nan 8.190 nan 0.000 0.447 29 L N -0.854 120.164 121.223 -0.343 0.000 2.046 29 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 29 L C 2.373 178.790 176.870 -0.755 0.000 1.077 29 L CA 1.665 56.076 54.840 -0.714 0.000 0.747 29 L CB -0.465 41.191 42.059 -0.672 0.000 0.896 29 L HN 0.293 nan 8.230 nan 0.000 0.432 30 I N -0.548 119.783 120.570 -0.398 0.000 2.179 30 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 30 I C 2.800 178.820 176.117 -0.160 0.000 1.088 30 I CA 1.301 62.474 61.300 -0.213 0.000 1.357 30 I CB -0.379 37.536 38.000 -0.142 0.000 1.051 30 I HN 0.233 nan 8.210 nan 0.000 0.409 31 R N 0.252 120.660 120.500 -0.154 0.000 2.091 31 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 31 R C 2.317 178.570 176.300 -0.077 0.000 1.136 31 R CA 1.384 57.426 56.100 -0.096 0.000 0.959 31 R CB -0.631 29.626 30.300 -0.071 0.000 0.856 31 R HN 0.257 nan 8.270 nan 0.000 0.437 32 L N 0.297 121.444 121.223 -0.126 0.000 2.017 32 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 32 L C 1.936 178.853 176.870 0.078 0.000 1.073 32 L CA 1.805 56.619 54.840 -0.044 0.000 0.745 32 L CB -0.442 41.502 42.059 -0.193 0.000 0.894 32 L HN -0.022 nan 8.230 nan 0.000 0.432 33 F N 0.110 120.032 119.950 -0.047 0.000 2.163 33 F HA -0.072 4.455 4.527 -0.001 0.000 0.297 33 F C 2.378 178.132 175.800 -0.077 0.000 1.094 33 F CA 0.889 58.849 58.000 -0.068 0.000 1.290 33 F CB -1.076 37.847 39.000 -0.129 0.000 1.017 33 F HN 0.088 nan 8.300 nan 0.000 0.483 34 K N -0.060 120.387 120.400 0.078 0.000 2.057 34 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 34 K C 2.404 178.953 176.600 -0.085 0.000 1.050 34 K CA 1.292 57.571 56.287 -0.013 0.000 0.935 34 K CB -1.074 31.401 32.500 -0.042 0.000 0.715 34 K HN 0.349 nan 8.250 nan 0.000 0.439 35 G N 0.860 109.580 108.800 -0.134 0.000 2.403 35 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.216 35 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.216 35 G C 0.585 175.085 174.900 -0.667 0.000 1.154 35 G CA 0.412 45.290 45.100 -0.371 0.000 0.784 35 G HN 0.337 nan 8.290 nan 0.000 0.538 36 H N -0.495 118.481 119.070 -0.156 0.000 2.596 36 H HA 0.191 4.747 4.556 -0.001 0.000 0.240 36 H C -2.107 173.190 175.328 -0.051 0.000 1.406 36 H CA -1.228 54.692 56.048 -0.212 0.000 1.504 36 H CB 1.950 31.391 29.762 -0.536 0.000 1.688 36 H HN 0.085 nan 8.280 nan 0.000 0.546 37 P HA -0.240 nan 4.420 nan 0.000 0.217 37 P C 1.871 179.210 177.300 0.065 0.000 1.148 37 P CA 1.365 64.495 63.100 0.049 0.000 0.828 37 P CB 0.399 32.106 31.700 0.012 0.000 0.783 38 E N -0.253 120.006 120.200 0.097 0.000 2.204 38 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 38 E C 1.521 178.194 176.600 0.122 0.000 0.990 38 E CA 2.127 58.608 56.400 0.135 0.000 0.821 38 E CB -1.630 28.205 29.700 0.226 0.000 0.750 38 E HN 0.320 nan 8.360 nan 0.000 0.477 39 T N -0.335 114.240 114.554 0.035 0.000 2.867 39 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 39 T C 2.000 176.865 174.700 0.275 0.000 1.057 39 T CA 1.013 63.129 62.100 0.025 0.000 1.136 39 T CB -0.403 68.484 68.868 0.031 0.000 0.874 39 T HN 0.141 nan 8.240 nan 0.000 0.466 40 L N 1.210 122.483 121.223 0.084 0.000 2.131 40 L HA 0.052 4.391 4.340 -0.001 0.000 0.210 40 L C 2.521 179.403 176.870 0.020 0.000 1.092 40 L CA 1.641 56.332 54.840 -0.248 0.000 0.759 40 L CB -0.781 40.984 42.059 -0.491 0.000 0.903 40 L HN 0.122 nan 8.230 nan 0.000 0.435 41 E N -0.064 120.182 120.200 0.077 0.000 2.219 41 E HA -0.282 4.068 4.350 -0.001 0.000 0.198 41 E C 2.063 178.725 176.600 0.103 0.000 0.998 41 E CA 0.882 57.335 56.400 0.088 0.000 0.818 41 E CB -0.011 29.752 29.700 0.106 0.000 0.741 41 E HN 0.347 nan 8.360 nan 0.000 0.477 42 K N -0.478 120.015 120.400 0.156 0.000 2.362 42 K HA -0.043 4.277 4.320 -0.001 0.000 0.200 42 K C -0.146 176.361 176.600 -0.154 0.000 1.046 42 K CA 0.365 56.664 56.287 0.019 0.000 0.952 42 K CB 0.011 32.543 32.500 0.054 0.000 0.753 42 K HN -0.098 nan 8.250 nan 0.000 0.466 43 F N 0.879 120.825 119.950 -0.007 0.000 2.347 43 F HA 0.216 4.743 4.527 -0.000 0.000 0.366 43 F C 0.701 176.416 175.800 -0.141 0.000 1.107 43 F CA -1.020 56.933 58.000 -0.079 0.000 1.058 43 F CB 1.490 40.531 39.000 0.068 0.000 1.236 43 F HN -0.123 nan 8.300 nan 0.000 0.456 44 D N 1.667 122.054 120.400 -0.020 0.000 2.092 44 D HA -0.200 4.439 4.640 -0.001 0.000 0.193 44 D C 2.106 178.380 176.300 -0.045 0.000 0.994 44 D CA 1.339 55.321 54.000 -0.030 0.000 0.828 44 D CB -0.013 40.752 40.800 -0.058 0.000 0.963 44 D HN 0.465 nan 8.370 nan 0.000 0.450 45 K N -0.530 119.746 120.400 -0.208 0.000 2.293 45 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 45 K C 0.717 177.159 176.600 -0.263 0.000 1.045 45 K CA 0.994 57.072 56.287 -0.348 0.000 0.933 45 K CB -0.010 32.107 32.500 -0.638 0.000 0.736 45 K HN 0.120 nan 8.250 nan 0.000 0.463 46 F N -0.022 119.997 119.950 0.115 0.000 2.746 46 F HA 0.156 4.682 4.527 -0.001 0.000 0.320 46 F C 1.342 176.968 175.800 -0.289 0.000 1.097 46 F CA -0.316 57.586 58.000 -0.162 0.000 1.195 46 F CB 0.283 39.109 39.000 -0.290 0.000 1.056 46 F HN -0.056 nan 8.300 nan 0.000 0.562 47 K N 0.732 121.176 120.400 0.074 0.000 2.362 47 K HA -0.165 4.154 4.320 -0.001 0.000 0.200 47 K C 1.558 178.151 176.600 -0.013 0.000 1.046 47 K CA 1.740 58.028 56.287 0.001 0.000 0.952 47 K CB -0.831 31.689 32.500 0.033 0.000 0.753 47 K HN 0.416 nan 8.250 nan 0.000 0.466 48 H N 1.205 120.284 119.070 0.015 0.000 2.546 48 H HA 0.102 4.657 4.556 -0.001 0.000 0.277 48 H C 0.337 175.676 175.328 0.018 0.000 1.004 48 H CA -0.067 55.989 56.048 0.015 0.000 1.231 48 H CB -0.486 29.286 29.762 0.017 0.000 1.382 48 H HN 0.111 nan 8.280 nan 0.000 0.580 49 L N 2.201 123.156 121.223 -0.447 0.000 2.360 49 L HA 0.111 4.451 4.340 -0.001 0.000 0.276 49 L C 0.809 177.594 176.870 -0.142 0.000 1.121 49 L CA -0.236 54.435 54.840 -0.281 0.000 0.845 49 L CB 0.829 42.718 42.059 -0.283 0.000 1.143 49 L HN 0.007 nan 8.230 nan 0.000 0.452 50 K N 1.567 121.919 120.400 -0.080 0.000 2.358 50 K HA 0.204 4.523 4.320 -0.001 0.000 0.200 50 K C 0.178 176.751 176.600 -0.044 0.000 1.030 50 K CA 0.128 56.386 56.287 -0.048 0.000 1.097 50 K CB 0.655 33.143 32.500 -0.021 0.000 0.862 50 K HN 0.726 nan 8.250 nan 0.000 0.534 51 S N -1.302 114.368 115.700 -0.049 0.000 2.595 51 S HA 0.137 4.606 4.470 -0.001 0.000 0.270 51 S C 0.714 175.289 174.600 -0.041 0.000 1.145 51 S CA -0.690 57.487 58.200 -0.038 0.000 0.825 51 S CB 1.719 64.903 63.200 -0.028 0.000 1.107 51 S HN 0.067 nan 8.310 nan 0.000 0.461 52 E N 0.845 121.023 120.200 -0.037 0.000 2.085 52 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 52 E C 1.085 177.659 176.600 -0.043 0.000 0.994 52 E CA 2.136 58.512 56.400 -0.041 0.000 0.801 52 E CB -0.405 29.271 29.700 -0.041 0.000 0.743 52 E HN 0.689 nan 8.360 nan 0.000 0.453 53 D N 0.125 120.503 120.400 -0.036 0.000 2.104 53 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 53 D C 1.766 178.048 176.300 -0.030 0.000 0.994 53 D CA 1.516 55.498 54.000 -0.031 0.000 0.830 53 D CB 0.041 40.827 40.800 -0.024 0.000 0.959 53 D HN 0.319 nan 8.370 nan 0.000 0.452 54 E N -0.715 119.467 120.200 -0.030 0.000 2.106 54 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 54 E C 2.197 178.770 176.600 -0.046 0.000 0.984 54 E CA 0.619 57.002 56.400 -0.028 0.000 0.806 54 E CB -0.046 29.633 29.700 -0.035 0.000 0.750 54 E HN 0.357 nan 8.360 nan 0.000 0.458 55 M N 0.654 120.214 119.600 -0.065 0.000 2.117 55 M HA -0.170 4.310 4.480 -0.001 0.000 0.262 55 M C 2.096 178.345 176.300 -0.084 0.000 1.065 55 M CA 1.386 56.631 55.300 -0.091 0.000 1.114 55 M CB -0.099 32.458 32.600 -0.073 0.000 1.361 55 M HN -0.054 nan 8.290 nan 0.000 0.408 56 K N 0.139 120.500 120.400 -0.065 0.000 2.097 56 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 56 K C 1.956 178.532 176.600 -0.041 0.000 1.049 56 K CA 1.515 57.767 56.287 -0.059 0.000 0.933 56 K CB -0.237 32.232 32.500 -0.052 0.000 0.717 56 K HN 0.313 nan 8.250 nan 0.000 0.442 57 A N 1.125 123.930 122.820 -0.025 0.000 2.123 57 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 57 A C 1.240 178.832 177.584 0.012 0.000 1.152 57 A CA 0.184 52.218 52.037 -0.005 0.000 0.728 57 A CB 0.008 19.010 19.000 0.004 0.000 0.814 57 A HN 0.174 nan 8.150 nan 0.000 0.464 58 S N 0.389 116.096 115.700 0.011 0.000 2.481 58 S HA 0.029 4.499 4.470 -0.001 0.000 0.282 58 S C 1.068 175.697 174.600 0.049 0.000 1.243 58 S CA 0.078 58.309 58.200 0.052 0.000 1.078 58 S CB 0.315 63.537 63.200 0.037 0.000 0.916 58 S HN 0.557 nan 8.310 nan 0.000 0.495 59 E N 3.410 123.656 120.200 0.078 0.000 2.072 59 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 59 E C 0.590 177.261 176.600 0.119 0.000 0.985 59 E CA 1.271 57.716 56.400 0.075 0.000 0.801 59 E CB -0.033 29.710 29.700 0.072 0.000 0.750 59 E HN 0.757 nan 8.360 nan 0.000 0.452 60 D N 0.853 121.368 120.400 0.193 0.000 2.178 60 D HA -0.139 4.501 4.640 -0.001 0.000 0.202 60 D C 2.060 178.582 176.300 0.371 0.000 0.974 60 D CA 0.464 54.644 54.000 0.301 0.000 0.841 60 D CB -0.197 40.825 40.800 0.370 0.000 0.953 60 D HN 0.233 nan 8.370 nan 0.000 0.478 61 L N 0.727 122.062 121.223 0.186 0.000 2.056 61 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 61 L C 2.264 179.100 176.870 -0.058 0.000 1.078 61 L CA 1.410 56.114 54.840 -0.225 0.000 0.749 61 L CB -0.062 41.672 42.059 -0.542 0.000 0.901 61 L HN -0.121 nan 8.230 nan 0.000 0.433 62 K N 0.366 120.760 120.400 -0.011 0.000 2.009 62 K HA -0.300 4.019 4.320 -0.001 0.000 0.210 62 K C 2.274 178.899 176.600 0.043 0.000 1.049 62 K CA 2.177 58.462 56.287 -0.004 0.000 0.929 62 K CB -0.178 32.321 32.500 -0.002 0.000 0.714 62 K HN 0.319 nan 8.250 nan 0.000 0.440 63 K N -0.446 120.013 120.400 0.098 0.000 2.032 63 K HA -0.270 4.050 4.320 -0.001 0.000 0.209 63 K C 2.170 178.868 176.600 0.163 0.000 1.048 63 K CA 2.110 58.471 56.287 0.123 0.000 0.927 63 K CB -0.382 32.208 32.500 0.149 0.000 0.712 63 K HN 0.299 nan 8.250 nan 0.000 0.441 64 H N -0.361 118.802 119.070 0.155 0.000 2.389 64 H HA 0.076 4.632 4.556 -0.001 0.000 0.299 64 H C 1.926 177.318 175.328 0.106 0.000 1.081 64 H CA 1.968 58.130 56.048 0.191 0.000 1.345 64 H CB -0.435 29.548 29.762 0.368 0.000 1.393 64 H HN 0.418 nan 8.280 nan 0.000 0.520 65 G N 0.381 109.181 108.800 0.000 0.000 2.440 65 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.218 65 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.218 65 G C 1.746 176.608 174.900 -0.064 0.000 1.154 65 G CA 0.811 45.867 45.100 -0.074 0.000 0.767 65 G HN 0.535 nan 8.290 nan 0.000 0.552 66 N N 0.114 118.797 118.700 -0.028 0.000 2.069 66 N HA -0.146 4.594 4.740 -0.001 0.000 0.191 66 N C 2.175 177.675 175.510 -0.017 0.000 1.031 66 N CA 1.927 54.972 53.050 -0.008 0.000 0.852 66 N CB -0.253 38.243 38.487 0.014 0.000 1.018 66 N HN 0.247 nan 8.380 nan 0.000 0.423 67 T N 0.886 115.409 114.554 -0.051 0.000 2.684 67 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 67 T C 2.083 176.740 174.700 -0.072 0.000 1.036 67 T CA 1.236 63.302 62.100 -0.056 0.000 1.148 67 T CB -0.330 68.490 68.868 -0.081 0.000 0.863 67 T HN 0.041 nan 8.240 nan 0.000 0.436 68 V N 1.469 121.293 119.914 -0.150 0.000 2.261 68 V HA -0.110 4.010 4.120 -0.001 0.000 0.246 68 V C 2.487 178.577 176.094 -0.005 0.000 1.047 68 V CA 1.570 63.822 62.300 -0.081 0.000 1.015 68 V CB -0.597 31.171 31.823 -0.092 0.000 0.642 68 V HN 0.441 nan 8.190 nan 0.000 0.446 69 L N -0.804 120.438 121.223 0.032 0.000 2.240 69 L HA -0.098 4.242 4.340 -0.001 0.000 0.211 69 L C 2.576 179.556 176.870 0.183 0.000 1.106 69 L CA 1.393 56.323 54.840 0.150 0.000 0.793 69 L CB -0.860 41.275 42.059 0.126 0.000 0.927 69 L HN 0.362 nan 8.230 nan 0.000 0.446 70 T N 0.219 114.832 114.554 0.098 0.000 2.708 70 T HA -0.152 4.198 4.350 -0.001 0.000 0.266 70 T C 2.051 176.786 174.700 0.059 0.000 1.037 70 T CA 1.426 63.583 62.100 0.093 0.000 1.146 70 T CB -0.100 68.802 68.868 0.055 0.000 0.865 70 T HN 0.436 nan 8.240 nan 0.000 0.435 71 A N 1.137 123.973 122.820 0.028 0.000 1.883 71 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 71 A C 2.236 179.782 177.584 -0.062 0.000 1.186 71 A CA 1.460 53.498 52.037 0.002 0.000 0.624 71 A CB -0.850 18.162 19.000 0.020 0.000 0.822 71 A HN 0.418 nan 8.150 nan 0.000 0.444 72 L N -0.085 121.068 121.223 -0.117 0.000 2.109 72 L HA 0.067 4.406 4.340 -0.001 0.000 0.207 72 L C 2.392 179.029 176.870 -0.389 0.000 1.086 72 L CA 2.112 56.772 54.840 -0.300 0.000 0.760 72 L CB -0.947 40.912 42.059 -0.333 0.000 0.910 72 L HN 0.303 nan 8.230 nan 0.000 0.437 73 G N -1.047 107.599 108.800 -0.257 0.000 2.422 73 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 73 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 73 G C 1.523 176.271 174.900 -0.254 0.000 1.146 73 G CA 0.558 45.413 45.100 -0.409 0.000 0.769 73 G HN 0.575 nan 8.290 nan 0.000 0.547 74 G N 1.079 109.810 108.800 -0.116 0.000 2.446 74 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 74 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 74 G C 1.765 176.605 174.900 -0.100 0.000 1.168 74 G CA 0.845 45.901 45.100 -0.073 0.000 0.771 74 G HN 0.441 nan 8.290 nan 0.000 0.551 75 I N 0.293 120.786 120.570 -0.129 0.000 2.202 75 I HA -0.107 4.062 4.170 -0.001 0.000 0.242 75 I C 2.706 178.764 176.117 -0.098 0.000 1.091 75 I CA 0.686 61.931 61.300 -0.092 0.000 1.368 75 I CB -0.150 37.781 38.000 -0.116 0.000 1.058 75 I HN 0.125 nan 8.210 nan 0.000 0.410 76 L N 0.247 121.334 121.223 -0.227 0.000 2.093 76 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 76 L C 2.378 179.118 176.870 -0.218 0.000 1.085 76 L CA 1.377 56.096 54.840 -0.202 0.000 0.755 76 L CB -0.512 41.275 42.059 -0.454 0.000 0.904 76 L HN 0.164 nan 8.230 nan 0.000 0.435 77 K N -0.169 120.100 120.400 -0.219 0.000 2.283 77 K HA -0.103 4.216 4.320 -0.001 0.000 0.202 77 K C 1.705 178.184 176.600 -0.201 0.000 1.048 77 K CA 0.671 56.858 56.287 -0.167 0.000 0.948 77 K CB 0.133 32.572 32.500 -0.100 0.000 0.742 77 K HN 0.061 nan 8.250 nan 0.000 0.458 78 K N 0.890 121.173 120.400 -0.195 0.000 2.525 78 K HA 0.006 4.326 4.320 -0.001 0.000 0.192 78 K C -0.106 176.235 176.600 -0.431 0.000 1.029 78 K CA 0.368 56.540 56.287 -0.192 0.000 1.029 78 K CB 0.019 32.476 32.500 -0.071 0.000 0.814 78 K HN 0.070 nan 8.250 nan 0.000 0.503 79 K N 0.061 119.987 120.400 -0.789 0.000 3.278 79 K HA -0.255 4.065 4.320 -0.001 0.000 0.270 79 K C 0.716 176.548 176.600 -1.279 0.000 0.955 79 K CA 0.277 55.483 56.287 -1.802 0.000 0.723 79 K CB -1.907 29.594 32.500 -1.664 0.000 1.382 79 K HN 0.513 nan 8.250 nan 0.000 0.461 80 G N -0.517 107.867 108.800 -0.693 0.000 2.284 80 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.247 80 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.247 80 G C -0.036 174.391 174.900 -0.787 0.000 1.012 80 G CA 0.496 45.220 45.100 -0.626 0.000 0.618 80 G HN 0.659 nan 8.290 nan 0.000 0.521 81 H N 1.177 120.021 119.070 -0.377 0.000 2.640 81 H HA 0.411 4.966 4.556 -0.001 0.000 0.220 81 H C 1.438 176.664 175.328 -0.169 0.000 1.852 81 H CA 0.260 56.153 56.048 -0.258 0.000 1.275 81 H CB -0.347 29.306 29.762 -0.182 0.000 1.675 81 H HN 0.763 nan 8.280 nan 0.000 0.523 82 H N -0.618 118.454 119.070 0.004 0.000 2.542 82 H HA 0.089 4.645 4.556 -0.001 0.000 0.283 82 H C 0.491 175.829 175.328 0.016 0.000 1.059 82 H CA -0.162 55.886 56.048 0.001 0.000 1.162 82 H CB 0.503 30.263 29.762 -0.003 0.000 1.539 82 H HN 0.364 nan 8.280 nan 0.000 0.543 83 E N 2.345 122.666 120.200 0.202 0.000 2.130 83 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 83 E C 2.409 179.067 176.600 0.096 0.000 0.998 83 E CA 1.489 57.980 56.400 0.152 0.000 0.806 83 E CB -0.300 29.452 29.700 0.087 0.000 0.738 83 E HN 0.588 nan 8.360 nan 0.000 0.459 84 A N 1.072 123.937 122.820 0.076 0.000 1.883 84 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 84 A C 2.077 179.693 177.584 0.053 0.000 1.186 84 A CA 1.861 53.929 52.037 0.052 0.000 0.624 84 A CB -0.597 18.426 19.000 0.038 0.000 0.822 84 A HN 0.187 nan 8.150 nan 0.000 0.444 85 E N -0.630 119.606 120.200 0.061 0.000 2.077 85 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 85 E C 1.885 178.512 176.600 0.045 0.000 0.989 85 E CA 1.160 57.590 56.400 0.051 0.000 0.800 85 E CB -0.256 29.472 29.700 0.048 0.000 0.746 85 E HN 0.571 nan 8.360 nan 0.000 0.452 86 L N 0.031 121.279 121.223 0.041 0.000 2.341 86 L HA -0.059 4.281 4.340 -0.001 0.000 0.214 86 L C 1.819 178.697 176.870 0.014 0.000 1.115 86 L CA 0.992 55.833 54.840 0.002 0.000 0.820 86 L CB -0.125 41.898 42.059 -0.060 0.000 0.944 86 L HN 0.137 nan 8.230 nan 0.000 0.452 87 T N 0.616 115.192 114.554 0.037 0.000 2.652 87 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 87 T C -0.601 174.133 174.700 0.055 0.000 1.039 87 T CA 1.694 63.820 62.100 0.044 0.000 1.153 87 T CB -1.255 67.639 68.868 0.043 0.000 0.863 87 T HN 0.302 nan 8.240 nan 0.000 0.428 88 P HA -0.008 nan 4.420 nan 0.000 0.217 88 P C 1.703 179.067 177.300 0.107 0.000 1.150 88 P CA 0.542 63.684 63.100 0.070 0.000 0.832 88 P CB -0.199 31.542 31.700 0.069 0.000 0.787 89 L N -0.536 120.748 121.223 0.103 0.000 2.046 89 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 89 L C 2.115 179.092 176.870 0.179 0.000 1.077 89 L CA 2.322 57.238 54.840 0.128 0.000 0.747 89 L CB -1.317 40.766 42.059 0.039 0.000 0.896 89 L HN -0.034 nan 8.230 nan 0.000 0.432 90 A N -0.867 122.027 122.820 0.125 0.000 1.898 90 A HA -0.266 4.054 4.320 -0.001 0.000 0.216 90 A C 2.151 179.868 177.584 0.222 0.000 1.181 90 A CA 1.547 53.722 52.037 0.229 0.000 0.620 90 A CB -0.484 18.589 19.000 0.123 0.000 0.819 90 A HN 0.533 nan 8.150 nan 0.000 0.442 91 Q N 0.177 120.047 119.800 0.116 0.000 2.030 91 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 91 Q C 2.473 178.454 176.000 -0.032 0.000 0.986 91 Q CA 2.615 58.439 55.803 0.034 0.000 0.843 91 Q CB -0.183 28.571 28.738 0.027 0.000 0.904 91 Q HN 0.847 nan 8.270 nan 0.000 0.420 92 S N -1.032 114.682 115.700 0.024 0.000 2.371 92 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 92 S C 1.568 175.988 174.600 -0.300 0.000 1.029 92 S CA 1.268 59.368 58.200 -0.167 0.000 0.978 92 S CB -0.496 62.654 63.200 -0.082 0.000 0.833 92 S HN 0.456 nan 8.310 nan 0.000 0.466 93 H N 1.912 120.952 119.070 -0.050 0.000 2.428 93 H HA 0.397 4.952 4.556 -0.001 0.000 0.296 93 H C 2.406 177.513 175.328 -0.368 0.000 1.062 93 H CA 1.079 57.127 56.048 0.001 0.000 1.350 93 H CB -0.552 29.354 29.762 0.239 0.000 1.403 93 H HN 0.575 nan 8.280 nan 0.000 0.533 94 A N -0.070 122.459 122.820 -0.486 0.000 1.832 94 A HA -0.156 4.164 4.320 -0.001 0.000 0.214 94 A C 2.519 179.531 177.584 -0.952 0.000 1.204 94 A CA 2.211 53.501 52.037 -1.244 0.000 0.606 94 A CB -1.032 17.569 19.000 -0.665 0.000 0.849 94 A HN 0.529 nan 8.150 nan 0.000 0.445 95 T N -3.437 110.815 114.554 -0.503 0.000 2.976 95 T HA 0.034 4.383 4.350 -0.001 0.000 0.257 95 T C 1.964 176.461 174.700 -0.338 0.000 1.051 95 T CA 1.420 63.306 62.100 -0.355 0.000 1.141 95 T CB -0.047 68.694 68.868 -0.212 0.000 0.881 95 T HN 0.214 nan 8.240 nan 0.000 0.461 96 K N 0.169 120.313 120.400 -0.425 0.000 2.056 96 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 96 K C 2.324 178.652 176.600 -0.453 0.000 1.035 96 K CA 1.101 57.097 56.287 -0.486 0.000 0.955 96 K CB -0.453 31.625 32.500 -0.703 0.000 0.769 96 K HN 0.480 nan 8.250 nan 0.000 0.447 97 H N 1.697 120.593 119.070 -0.290 0.000 2.502 97 H HA 0.065 4.621 4.556 -0.001 0.000 0.283 97 H C -0.067 175.106 175.328 -0.258 0.000 1.015 97 H CA 0.485 56.350 56.048 -0.304 0.000 1.298 97 H CB 0.146 29.640 29.762 -0.445 0.000 1.411 97 H HN 0.090 nan 8.280 nan 0.000 0.556 98 K N 0.628 120.866 120.400 -0.270 0.000 3.974 98 K HA -0.138 4.182 4.320 -0.001 0.000 0.280 98 K C -0.651 175.871 176.600 -0.130 0.000 0.949 98 K CA 0.262 56.343 56.287 -0.343 0.000 0.817 98 K CB -2.117 30.277 32.500 -0.177 0.000 1.535 98 K HN 0.267 nan 8.250 nan 0.000 0.444 99 I N 2.460 122.965 120.570 -0.107 0.000 2.312 99 I HA 0.216 4.386 4.170 -0.001 0.000 0.290 99 I C -1.510 174.786 176.117 0.299 0.000 1.008 99 I CA -2.825 58.582 61.300 0.179 0.000 1.226 99 I CB 0.668 38.892 38.000 0.372 0.000 1.371 99 I HN 0.040 nan 8.210 nan 0.000 0.468 100 P HA -0.037 nan 4.420 nan 0.000 0.268 100 P C 1.165 178.550 177.300 0.142 0.000 1.208 100 P CA 0.027 63.162 63.100 0.058 0.000 0.777 100 P CB 1.200 32.666 31.700 -0.391 0.000 0.875 101 V N 2.365 122.381 119.914 0.171 0.000 2.759 101 V HA -0.250 3.869 4.120 -0.001 0.000 0.256 101 V C 2.020 178.068 176.094 -0.078 0.000 1.080 101 V CA 1.863 64.202 62.300 0.065 0.000 1.101 101 V CB -1.305 30.504 31.823 -0.024 0.000 0.698 101 V HN 0.604 nan 8.190 nan 0.000 0.477 102 K N -0.987 119.292 120.400 -0.202 0.000 2.160 102 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 102 K C 2.085 178.320 176.600 -0.608 0.000 1.047 102 K CA 2.093 58.139 56.287 -0.401 0.000 0.930 102 K CB -0.822 31.414 32.500 -0.441 0.000 0.720 102 K HN 0.500 nan 8.250 nan 0.000 0.450 103 Y N 1.629 121.666 120.300 -0.438 0.000 2.314 103 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 103 Y C 2.166 178.037 175.900 -0.048 0.000 1.129 103 Y CA -0.012 57.928 58.100 -0.266 0.000 1.201 103 Y CB -0.517 37.992 38.460 0.082 0.000 0.999 103 Y HN -0.023 nan 8.280 nan 0.000 0.541 104 L N -0.359 120.962 121.223 0.163 0.000 2.093 104 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 104 L C 2.067 179.017 176.870 0.134 0.000 1.085 104 L CA 1.395 56.344 54.840 0.181 0.000 0.755 104 L CB -0.483 41.639 42.059 0.106 0.000 0.904 104 L HN 0.216 nan 8.230 nan 0.000 0.435 105 E N -0.307 119.901 120.200 0.014 0.000 2.150 105 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 105 E C 2.143 178.852 176.600 0.180 0.000 0.985 105 E CA 0.871 57.307 56.400 0.059 0.000 0.814 105 E CB -0.045 29.646 29.700 -0.015 0.000 0.752 105 E HN 0.318 nan 8.360 nan 0.000 0.466 106 F N 0.876 120.839 119.950 0.022 0.000 2.134 106 F HA -0.134 4.393 4.527 -0.001 0.000 0.299 106 F C 2.255 178.055 175.800 0.001 0.000 1.097 106 F CA 0.546 58.469 58.000 -0.129 0.000 1.264 106 F CB -0.729 38.047 39.000 -0.373 0.000 1.001 106 F HN 0.018 nan 8.300 nan 0.000 0.479 107 I N -0.987 119.740 120.570 0.262 0.000 2.439 107 I HA -0.253 3.917 4.170 -0.001 0.000 0.251 107 I C 2.283 178.486 176.117 0.144 0.000 1.139 107 I CA 0.813 62.218 61.300 0.176 0.000 1.438 107 I CB -0.196 37.913 38.000 0.182 0.000 1.085 107 I HN -0.006 nan 8.210 nan 0.000 0.427 108 S N 0.502 116.300 115.700 0.163 0.000 2.370 108 S HA -0.291 4.179 4.470 -0.001 0.000 0.226 108 S C 1.807 176.487 174.600 0.134 0.000 1.033 108 S CA 1.959 60.242 58.200 0.137 0.000 1.011 108 S CB -0.321 62.970 63.200 0.152 0.000 0.852 108 S HN 0.616 nan 8.310 nan 0.000 0.457 109 E N 1.510 121.806 120.200 0.160 0.000 2.072 109 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 109 E C 2.081 178.755 176.600 0.122 0.000 0.985 109 E CA 1.044 57.537 56.400 0.155 0.000 0.801 109 E CB -0.361 29.459 29.700 0.199 0.000 0.750 109 E HN 0.441 nan 8.360 nan 0.000 0.452 110 A N 1.159 124.046 122.820 0.111 0.000 1.933 110 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 110 A C 2.196 179.798 177.584 0.030 0.000 1.175 110 A CA 1.460 53.529 52.037 0.054 0.000 0.628 110 A CB -0.654 18.365 19.000 0.031 0.000 0.814 110 A HN 0.383 nan 8.150 nan 0.000 0.444 111 I N -0.511 120.087 120.570 0.048 0.000 2.142 111 I HA -0.277 3.893 4.170 -0.001 0.000 0.240 111 I C 2.327 178.455 176.117 0.018 0.000 1.078 111 I CA 1.510 62.834 61.300 0.040 0.000 1.343 111 I CB -0.319 37.725 38.000 0.073 0.000 1.046 111 I HN 0.296 nan 8.210 nan 0.000 0.405 112 I N 0.126 120.738 120.570 0.070 0.000 2.226 112 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 112 I C 2.631 178.794 176.117 0.077 0.000 1.100 112 I CA 1.451 62.818 61.300 0.111 0.000 1.374 112 I CB -0.367 37.763 38.000 0.217 0.000 1.057 112 I HN 0.285 nan 8.210 nan 0.000 0.413 113 Q N -0.039 119.802 119.800 0.067 0.000 2.096 113 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 113 Q C 2.394 178.382 176.000 -0.019 0.000 0.982 113 Q CA 1.772 57.599 55.803 0.039 0.000 0.850 113 Q CB -0.191 28.564 28.738 0.028 0.000 0.901 113 Q HN 0.390 nan 8.270 nan 0.000 0.422 114 V N 0.993 120.878 119.914 -0.049 0.000 2.343 114 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 114 V C 2.172 178.190 176.094 -0.128 0.000 1.051 114 V CA 1.491 63.736 62.300 -0.091 0.000 1.036 114 V CB -0.524 31.254 31.823 -0.074 0.000 0.654 114 V HN 0.354 nan 8.190 nan 0.000 0.451 115 L N -0.323 120.785 121.223 -0.191 0.000 2.046 115 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 115 L C 2.671 179.353 176.870 -0.313 0.000 1.077 115 L CA 1.788 56.407 54.840 -0.369 0.000 0.747 115 L CB -0.640 40.840 42.059 -0.965 0.000 0.896 115 L HN 0.363 nan 8.230 nan 0.000 0.432 116 Q N 0.204 119.920 119.800 -0.140 0.000 2.084 116 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 116 Q C 2.229 178.259 176.000 0.049 0.000 0.978 116 Q CA 2.324 58.237 55.803 0.184 0.000 0.844 116 Q CB -0.166 28.722 28.738 0.250 0.000 0.898 116 Q HN 0.362 nan 8.270 nan 0.000 0.426 117 S N 0.129 115.804 115.700 -0.042 0.000 2.355 117 S HA -0.067 4.402 4.470 -0.001 0.000 0.222 117 S C 1.649 176.148 174.600 -0.168 0.000 1.031 117 S CA 1.442 59.591 58.200 -0.086 0.000 0.993 117 S CB -0.123 63.009 63.200 -0.113 0.000 0.859 117 S HN 0.427 nan 8.310 nan 0.000 0.453 118 K N 0.133 120.355 120.400 -0.297 0.000 2.314 118 K HA 0.089 4.408 4.320 -0.001 0.000 0.198 118 K C 0.060 176.286 176.600 -0.623 0.000 1.045 118 K CA 0.706 56.656 56.287 -0.561 0.000 0.988 118 K CB 0.128 32.098 32.500 -0.884 0.000 0.783 118 K HN 0.396 nan 8.250 nan 0.000 0.484 119 H N -0.066 118.993 119.070 -0.018 0.000 2.616 119 H HA 0.157 4.713 4.556 -0.001 0.000 0.229 119 H C -2.189 173.200 175.328 0.102 0.000 1.418 119 H CA -1.727 54.336 56.048 0.025 0.000 1.248 119 H CB 0.778 30.544 29.762 0.006 0.000 1.822 119 H HN 0.015 nan 8.280 nan 0.000 0.522 120 P HA -0.130 nan 4.420 nan 0.000 0.216 120 P C 1.849 179.241 177.300 0.153 0.000 1.150 120 P CA 1.386 64.584 63.100 0.163 0.000 0.837 120 P CB 0.019 31.771 31.700 0.088 0.000 0.786 121 G N -0.146 108.729 108.800 0.124 0.000 2.422 121 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 121 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 121 G C 1.200 176.169 174.900 0.114 0.000 1.140 121 G CA 0.661 45.819 45.100 0.096 0.000 0.775 121 G HN 0.222 nan 8.290 nan 0.000 0.545 122 D N -0.793 119.704 120.400 0.162 0.000 2.367 122 D HA 0.053 4.692 4.640 -0.001 0.000 0.207 122 D C 0.069 176.502 176.300 0.221 0.000 1.034 122 D CA -0.180 53.907 54.000 0.145 0.000 0.861 122 D CB 0.303 41.167 40.800 0.107 0.000 0.943 122 D HN 0.241 nan 8.370 nan 0.000 0.515 123 F N 2.257 122.240 119.950 0.056 0.000 2.753 123 F HA 0.388 4.915 4.527 -0.001 0.000 0.314 123 F C 1.060 176.882 175.800 0.036 0.000 1.215 123 F CA -0.952 57.080 58.000 0.053 0.000 1.243 123 F CB -0.050 39.000 39.000 0.083 0.000 1.400 123 F HN -0.266 nan 8.300 nan 0.000 0.548 124 G N 0.604 109.354 108.800 -0.083 0.000 2.489 124 G HA2 0.323 4.283 3.960 -0.001 0.000 0.271 124 G HA3 0.323 4.283 3.960 -0.001 0.000 0.271 124 G C 1.152 175.904 174.900 -0.247 0.000 1.427 124 G CA 0.043 45.066 45.100 -0.127 0.000 1.057 124 G HN 0.499 nan 8.290 nan 0.000 0.532 125 A N -0.710 122.017 122.820 -0.155 0.000 1.883 125 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 125 A C 2.061 179.544 177.584 -0.169 0.000 1.186 125 A CA 2.391 54.336 52.037 -0.154 0.000 0.624 125 A CB -0.647 18.298 19.000 -0.091 0.000 0.822 125 A HN 0.521 nan 8.150 nan 0.000 0.444 126 D N -0.039 120.283 120.400 -0.131 0.000 2.092 126 D HA -0.082 4.558 4.640 -0.001 0.000 0.193 126 D C 2.317 178.538 176.300 -0.133 0.000 0.994 126 D CA 1.773 55.707 54.000 -0.110 0.000 0.828 126 D CB -0.570 40.188 40.800 -0.069 0.000 0.963 126 D HN 0.401 nan 8.370 nan 0.000 0.450 127 A N 0.727 123.453 122.820 -0.155 0.000 1.883 127 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 127 A C 2.143 179.549 177.584 -0.298 0.000 1.186 127 A CA 1.882 53.841 52.037 -0.130 0.000 0.624 127 A CB -0.760 18.214 19.000 -0.042 0.000 0.822 127 A HN 0.271 nan 8.150 nan 0.000 0.444 128 Q N -0.864 118.537 119.800 -0.665 0.000 2.061 128 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 128 Q C 2.253 178.134 176.000 -0.199 0.000 0.984 128 Q CA 1.407 56.835 55.803 -0.625 0.000 0.846 128 Q CB -0.516 27.887 28.738 -0.560 0.000 0.902 128 Q HN 0.682 nan 8.270 nan 0.000 0.421 129 G N 0.615 109.313 108.800 -0.171 0.000 2.418 129 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 129 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 129 G C 1.508 176.351 174.900 -0.094 0.000 1.158 129 G CA 0.847 45.886 45.100 -0.103 0.000 0.771 129 G HN 0.419 nan 8.290 nan 0.000 0.545 130 A N 0.453 123.210 122.820 -0.104 0.000 1.865 130 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 130 A C 2.348 179.870 177.584 -0.104 0.000 1.191 130 A CA 2.390 54.349 52.037 -0.130 0.000 0.623 130 A CB -0.426 18.510 19.000 -0.108 0.000 0.826 130 A HN 0.394 nan 8.150 nan 0.000 0.444 131 M N 0.302 119.909 119.600 0.013 0.000 2.117 131 M HA -0.089 4.391 4.480 -0.001 0.000 0.262 131 M C 2.134 178.472 176.300 0.062 0.000 1.065 131 M CA 2.210 57.569 55.300 0.098 0.000 1.114 131 M CB -0.546 32.250 32.600 0.325 0.000 1.361 131 M HN 0.321 nan 8.290 nan 0.000 0.408 132 S N 0.271 116.001 115.700 0.049 0.000 2.370 132 S HA -0.149 4.321 4.470 -0.001 0.000 0.226 132 S C 1.898 176.499 174.600 0.001 0.000 1.033 132 S CA 1.346 59.571 58.200 0.041 0.000 1.011 132 S CB -0.395 62.819 63.200 0.024 0.000 0.852 132 S HN 0.507 nan 8.310 nan 0.000 0.457 133 K N 1.284 121.649 120.400 -0.058 0.000 2.097 133 K HA -0.030 4.289 4.320 -0.001 0.000 0.206 133 K C 2.434 178.973 176.600 -0.101 0.000 1.049 133 K CA 1.156 57.386 56.287 -0.095 0.000 0.933 133 K CB -0.360 32.038 32.500 -0.170 0.000 0.717 133 K HN 0.360 nan 8.250 nan 0.000 0.442 134 A N 1.442 124.171 122.820 -0.152 0.000 1.902 134 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 134 A C 2.118 179.744 177.584 0.069 0.000 1.181 134 A CA 1.262 53.232 52.037 -0.112 0.000 0.623 134 A CB -0.537 18.355 19.000 -0.180 0.000 0.818 134 A HN 0.162 nan 8.150 nan 0.000 0.443 135 L N -1.041 120.222 121.223 0.066 0.000 2.179 135 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 135 L C 2.590 179.568 176.870 0.179 0.000 1.096 135 L CA 1.462 56.386 54.840 0.140 0.000 0.779 135 L CB -0.424 41.693 42.059 0.098 0.000 0.922 135 L HN 0.624 nan 8.230 nan 0.000 0.443 136 E N 0.819 121.076 120.200 0.095 0.000 2.106 136 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 136 E C 2.226 178.865 176.600 0.065 0.000 0.984 136 E CA 0.979 57.419 56.400 0.067 0.000 0.806 136 E CB 0.018 29.736 29.700 0.031 0.000 0.750 136 E HN 0.310 nan 8.360 nan 0.000 0.458 137 L N 0.618 121.895 121.223 0.090 0.000 2.012 137 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 137 L C 2.159 179.110 176.870 0.136 0.000 1.073 137 L CA 1.975 56.891 54.840 0.127 0.000 0.748 137 L CB -0.921 41.249 42.059 0.184 0.000 0.891 137 L HN 0.304 nan 8.230 nan 0.000 0.431 138 F N 0.624 120.590 119.950 0.026 0.000 2.065 138 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 138 F C 2.570 178.308 175.800 -0.102 0.000 1.112 138 F CA 2.129 60.072 58.000 -0.095 0.000 1.212 138 F CB -0.426 38.507 39.000 -0.111 0.000 0.975 138 F HN 0.034 nan 8.300 nan 0.000 0.476 139 R N 0.360 120.718 120.500 -0.236 0.000 2.073 139 R HA -0.184 4.156 4.340 -0.001 0.000 0.234 139 R C 2.085 178.215 176.300 -0.283 0.000 1.134 139 R CA 1.983 57.899 56.100 -0.307 0.000 0.952 139 R CB -0.886 29.370 30.300 -0.073 0.000 0.850 139 R HN 0.499 nan 8.270 nan 0.000 0.433 140 N N 0.228 118.838 118.700 -0.150 0.000 2.069 140 N HA -0.162 4.578 4.740 -0.001 0.000 0.191 140 N C 1.222 176.649 175.510 -0.138 0.000 1.031 140 N CA 1.322 54.305 53.050 -0.111 0.000 0.852 140 N CB -0.090 38.371 38.487 -0.043 0.000 1.018 140 N HN 0.142 nan 8.380 nan 0.000 0.423 141 D N 0.385 120.706 120.400 -0.131 0.000 2.144 141 D HA -0.093 4.547 4.640 -0.001 0.000 0.199 141 D C 1.948 178.105 176.300 -0.237 0.000 0.984 141 D CA 0.826 54.760 54.000 -0.110 0.000 0.834 141 D CB -0.075 40.746 40.800 0.035 0.000 0.955 141 D HN 0.210 nan 8.370 nan 0.000 0.465 142 M N 0.353 119.684 119.600 -0.450 0.000 2.117 142 M HA -0.054 4.426 4.480 -0.001 0.000 0.262 142 M C 2.245 178.172 176.300 -0.621 0.000 1.065 142 M CA 0.875 55.817 55.300 -0.597 0.000 1.114 142 M CB -0.935 31.152 32.600 -0.854 0.000 1.361 142 M HN -0.011 nan 8.290 nan 0.000 0.408 143 A N -0.067 122.455 122.820 -0.495 0.000 1.933 143 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 143 A C 2.367 179.881 177.584 -0.118 0.000 1.175 143 A CA 1.951 53.792 52.037 -0.326 0.000 0.628 143 A CB -0.817 18.058 19.000 -0.207 0.000 0.814 143 A HN 0.489 nan 8.150 nan 0.000 0.444 144 A N -0.561 122.198 122.820 -0.102 0.000 1.930 144 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 144 A C 2.094 179.685 177.584 0.011 0.000 1.175 144 A CA 1.943 53.962 52.037 -0.031 0.000 0.627 144 A CB -0.325 18.659 19.000 -0.026 0.000 0.815 144 A HN 0.482 nan 8.150 nan 0.000 0.443 145 K N -1.743 118.656 120.400 -0.002 0.000 2.103 145 K HA -0.038 4.281 4.320 -0.001 0.000 0.204 145 K C 1.768 178.501 176.600 0.223 0.000 1.052 145 K CA 0.947 57.279 56.287 0.074 0.000 0.945 145 K CB -0.265 32.259 32.500 0.040 0.000 0.722 145 K HN 0.478 nan 8.250 nan 0.000 0.443 146 Y N 1.581 121.922 120.300 0.068 0.000 2.128 146 Y HA -0.224 4.326 4.550 -0.001 0.000 0.284 146 Y C 2.160 178.127 175.900 0.113 0.000 1.154 146 Y CA 1.047 59.252 58.100 0.174 0.000 1.149 146 Y CB -0.356 38.231 38.460 0.212 0.000 0.976 146 Y HN -0.041 nan 8.280 nan 0.000 0.505 147 K N 0.760 121.297 120.400 0.228 0.000 2.020 147 K HA -0.258 4.061 4.320 -0.001 0.000 0.212 147 K C 2.090 178.736 176.600 0.076 0.000 1.050 147 K CA 2.017 58.361 56.287 0.096 0.000 0.929 147 K CB -0.318 32.212 32.500 0.050 0.000 0.714 147 K HN 0.571 nan 8.250 nan 0.000 0.443 148 E N 0.346 120.595 120.200 0.082 0.000 2.152 148 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 148 E C 2.017 178.655 176.600 0.063 0.000 0.983 148 E CA 0.604 57.040 56.400 0.059 0.000 0.818 148 E CB -0.084 29.647 29.700 0.052 0.000 0.758 148 E HN 0.258 nan 8.360 nan 0.000 0.467 149 L N -0.039 121.240 121.223 0.093 0.000 2.465 149 L HA 0.103 4.443 4.340 -0.001 0.000 0.224 149 L C 1.467 178.381 176.870 0.073 0.000 1.145 149 L CA 0.685 55.573 54.840 0.079 0.000 0.834 149 L CB -0.048 42.075 42.059 0.106 0.000 0.944 149 L HN 0.542 nan 8.230 nan 0.000 0.451 150 G N -0.470 108.380 108.800 0.083 0.000 2.132 150 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.234 150 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.234 150 G C 0.125 175.076 174.900 0.084 0.000 0.989 150 G CA -0.281 44.855 45.100 0.060 0.000 0.676 150 G HN 0.150 nan 8.290 nan 0.000 0.522 151 F N 1.291 121.204 119.950 -0.061 0.000 2.450 151 F HA 0.419 4.945 4.527 -0.001 0.000 0.339 151 F C 1.803 177.557 175.800 -0.077 0.000 1.146 151 F CA -0.103 57.806 58.000 -0.153 0.000 1.267 151 F CB 0.544 39.307 39.000 -0.395 0.000 1.178 151 F HN 0.189 nan 8.300 nan 0.000 0.585 152 Q N 1.922 120.950 119.800 -1.287 0.000 2.587 152 Q HA -0.147 4.192 4.340 -0.001 0.000 0.220 152 Q C 0.347 176.015 176.000 -0.553 0.000 0.984 152 Q CA 1.316 56.547 55.803 -0.954 0.000 0.926 152 Q CB -0.550 27.438 28.738 -1.250 0.000 0.939 152 Q HN 0.841 nan 8.270 nan 0.000 0.527 153 G N 0.000 108.612 108.800 -0.313 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925