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 3df3_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 M N 2.390 121.985 119.600 -0.008 0.000 3.183 2 M HA 0.169 4.649 4.480 -0.000 0.000 0.266 2 M C 1.245 177.539 176.300 -0.011 0.000 1.649 2 M CA 0.464 55.758 55.300 -0.010 0.000 1.654 2 M CB -0.981 31.614 32.600 -0.009 0.000 1.479 2 M HN 0.648 nan 8.290 nan 0.000 0.499 3 Q N 0.231 120.024 119.800 -0.013 0.000 2.354 3 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 3 Q C -0.112 175.878 176.000 -0.017 0.000 0.933 3 Q CA 0.543 56.339 55.803 -0.013 0.000 0.901 3 Q CB 0.523 29.254 28.738 -0.013 0.000 1.007 3 Q HN 0.567 nan 8.270 nan 0.000 0.495 4 D N 0.188 120.575 120.400 -0.021 0.000 2.402 4 D HA 0.115 4.755 4.640 -0.000 0.000 0.252 4 D C -1.945 174.337 176.300 -0.029 0.000 1.294 4 D CA -1.993 51.990 54.000 -0.028 0.000 0.948 4 D CB 1.565 42.344 40.800 -0.035 0.000 1.202 4 D HN -0.168 nan 8.370 nan 0.000 0.561 5 P HA -0.081 nan 4.420 nan 0.000 0.218 5 P C 1.757 179.035 177.300 -0.036 0.000 1.152 5 P CA 0.226 63.310 63.100 -0.027 0.000 0.826 5 P CB 0.679 32.366 31.700 -0.022 0.000 0.790 6 I N 1.296 121.840 120.570 -0.043 0.000 2.091 6 I HA -0.255 3.915 4.170 -0.000 0.000 0.239 6 I C 2.677 178.759 176.117 -0.060 0.000 1.061 6 I CA 1.739 63.005 61.300 -0.056 0.000 1.317 6 I CB -2.076 35.885 38.000 -0.065 0.000 1.031 6 I HN -0.050 nan 8.210 nan 0.000 0.401 7 A N 0.592 123.376 122.820 -0.060 0.000 1.903 7 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 7 A C 2.229 179.783 177.584 -0.051 0.000 1.191 7 A CA 2.431 54.432 52.037 -0.060 0.000 0.638 7 A CB -1.102 17.865 19.000 -0.056 0.000 0.823 7 A HN 0.562 nan 8.150 nan 0.000 0.451 8 D N -0.911 119.464 120.400 -0.040 0.000 2.133 8 D HA -0.243 4.397 4.640 -0.000 0.000 0.192 8 D C 1.945 178.225 176.300 -0.034 0.000 1.001 8 D CA 2.048 56.029 54.000 -0.032 0.000 0.844 8 D CB -0.202 40.584 40.800 -0.024 0.000 0.944 8 D HN 0.526 nan 8.370 nan 0.000 0.447 9 M N 0.188 119.764 119.600 -0.040 0.000 2.065 9 M HA -0.218 4.262 4.480 -0.000 0.000 0.259 9 M C 2.394 178.664 176.300 -0.051 0.000 1.069 9 M CA 1.383 56.657 55.300 -0.043 0.000 1.110 9 M CB -0.057 32.511 32.600 -0.054 0.000 1.328 9 M HN 0.046 nan 8.290 nan 0.000 0.405 10 L N -0.530 120.654 121.223 -0.064 0.000 1.994 10 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 10 L C 2.732 179.566 176.870 -0.061 0.000 1.071 10 L CA 2.006 56.801 54.840 -0.075 0.000 0.745 10 L CB -1.621 40.386 42.059 -0.088 0.000 0.892 10 L HN 0.502 nan 8.230 nan 0.000 0.431 11 T N -2.344 112.180 114.554 -0.050 0.000 2.652 11 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 11 T C 2.107 176.791 174.700 -0.028 0.000 1.039 11 T CA 0.822 62.899 62.100 -0.038 0.000 1.153 11 T CB -0.350 68.499 68.868 -0.032 0.000 0.863 11 T HN 0.139 nan 8.240 nan 0.000 0.428 12 R N 1.079 121.566 120.500 -0.023 0.000 2.096 12 R HA -0.005 4.335 4.340 -0.000 0.000 0.240 12 R C 2.549 178.844 176.300 -0.009 0.000 1.139 12 R CA 1.580 57.673 56.100 -0.011 0.000 0.952 12 R CB -1.053 29.242 30.300 -0.008 0.000 0.854 12 R HN 0.548 nan 8.270 nan 0.000 0.436 13 I N 0.867 121.424 120.570 -0.023 0.000 2.076 13 I HA -0.356 3.814 4.170 -0.000 0.000 0.237 13 I C 2.820 178.918 176.117 -0.032 0.000 1.059 13 I CA 1.851 63.134 61.300 -0.028 0.000 1.317 13 I CB -0.523 37.447 38.000 -0.051 0.000 1.037 13 I HN 0.214 nan 8.210 nan 0.000 0.398 14 R N 1.422 121.896 120.500 -0.043 0.000 2.103 14 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 14 R C 1.922 178.213 176.300 -0.015 0.000 1.142 14 R CA 2.128 58.206 56.100 -0.038 0.000 0.960 14 R CB -0.825 29.450 30.300 -0.041 0.000 0.858 14 R HN 0.392 nan 8.270 nan 0.000 0.439 15 N N 0.629 119.325 118.700 -0.007 0.000 2.120 15 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 15 N C 1.931 177.457 175.510 0.027 0.000 1.024 15 N CA 1.675 54.730 53.050 0.008 0.000 0.852 15 N CB -0.544 37.946 38.487 0.006 0.000 1.003 15 N HN 0.523 nan 8.380 nan 0.000 0.424 16 G N 1.701 110.518 108.800 0.029 0.000 2.453 16 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 16 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 16 G C 1.415 176.373 174.900 0.097 0.000 1.201 16 G CA 0.470 45.608 45.100 0.063 0.000 0.784 16 G HN 0.257 nan 8.290 nan 0.000 0.545 17 Q N 0.402 120.222 119.800 0.033 0.000 2.217 17 Q HA -0.175 4.165 4.340 -0.000 0.000 0.209 17 Q C 2.860 178.921 176.000 0.102 0.000 0.988 17 Q CA 1.615 57.411 55.803 -0.012 0.000 0.878 17 Q CB -0.469 28.189 28.738 -0.134 0.000 0.909 17 Q HN 0.502 nan 8.270 nan 0.000 0.424 18 A N 0.146 123.006 122.820 0.068 0.000 2.067 18 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 18 A C 1.960 179.594 177.584 0.083 0.000 1.156 18 A CA 1.132 53.211 52.037 0.070 0.000 0.683 18 A CB -0.050 18.973 19.000 0.039 0.000 0.808 18 A HN 0.297 nan 8.150 nan 0.000 0.455 19 A N -0.723 122.152 122.820 0.091 0.000 2.345 19 A HA 0.255 4.574 4.320 -0.000 0.000 0.225 19 A C 0.745 178.388 177.584 0.098 0.000 1.243 19 A CA 0.443 52.527 52.037 0.078 0.000 0.875 19 A CB -0.336 18.700 19.000 0.060 0.000 0.929 19 A HN 0.475 nan 8.150 nan 0.000 0.502 20 N N -0.584 118.219 118.700 0.172 0.000 2.778 20 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 20 N C -0.531 175.043 175.510 0.105 0.000 1.069 20 N CA 1.076 54.220 53.050 0.157 0.000 0.831 20 N CB -1.048 37.454 38.487 0.025 0.000 1.142 20 N HN 0.408 nan 8.380 nan 0.000 0.573 21 K N 1.254 121.750 120.400 0.161 0.000 2.484 21 K HA 0.221 4.541 4.320 -0.000 0.000 0.280 21 K C 1.539 178.240 176.600 0.169 0.000 1.013 21 K CA 0.756 57.114 56.287 0.120 0.000 1.029 21 K CB 0.535 33.097 32.500 0.104 0.000 0.902 21 K HN 0.253 nan 8.250 nan 0.000 0.481 22 A N 3.629 126.499 122.820 0.083 0.000 1.848 22 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 22 A C 1.085 178.772 177.584 0.171 0.000 1.220 22 A CA 2.368 54.461 52.037 0.093 0.000 0.645 22 A CB -0.351 18.674 19.000 0.042 0.000 0.842 22 A HN 0.799 nan 8.150 nan 0.000 0.451 23 A N -2.905 119.986 122.820 0.118 0.000 3.042 23 A HA 0.755 5.075 4.320 -0.000 0.000 0.229 23 A C -0.546 177.090 177.584 0.088 0.000 1.185 23 A CA 0.201 52.304 52.037 0.111 0.000 0.844 23 A CB 0.645 19.698 19.000 0.088 0.000 1.403 23 A HN 1.578 nan 8.150 nan 0.000 0.555 24 V N -0.875 119.082 119.914 0.073 0.000 3.147 24 V HA 0.681 4.801 4.120 -0.000 0.000 0.299 24 V C -0.989 175.135 176.094 0.051 0.000 1.302 24 V CA 0.359 62.692 62.300 0.055 0.000 1.015 24 V CB 2.300 34.151 31.823 0.046 0.000 1.086 24 V HN 1.621 nan 8.190 nan 0.000 0.437 25 T N 3.179 117.756 114.554 0.039 0.000 2.901 25 T HA 0.933 5.283 4.350 -0.000 0.000 0.293 25 T C -0.607 174.109 174.700 0.026 0.000 1.084 25 T CA -0.546 61.576 62.100 0.037 0.000 1.008 25 T CB 1.883 70.770 68.868 0.033 0.000 1.170 25 T HN 1.728 nan 8.240 nan 0.000 0.509 26 M N -1.507 118.108 119.600 0.025 0.000 2.958 26 M HA 0.395 4.875 4.480 -0.000 0.000 0.265 26 M C -3.304 173.007 176.300 0.018 0.000 0.976 26 M CA -1.643 53.667 55.300 0.016 0.000 0.792 26 M CB 1.575 34.181 32.600 0.009 0.000 1.668 26 M HN 0.343 nan 8.290 nan 0.000 0.559 27 P HA 0.100 nan 4.420 nan 0.000 0.267 27 P C 0.094 177.401 177.300 0.011 0.000 1.328 27 P CA 0.408 63.515 63.100 0.012 0.000 0.990 27 P CB 0.223 31.928 31.700 0.008 0.000 1.168 28 S N 3.194 118.906 115.700 0.019 0.000 2.611 28 S HA 0.387 4.857 4.470 -0.000 0.000 0.252 28 S C 0.417 175.024 174.600 0.012 0.000 1.369 28 S CA 0.146 58.357 58.200 0.018 0.000 0.975 28 S CB -0.057 63.168 63.200 0.041 0.000 0.937 28 S HN 0.701 nan 8.310 nan 0.000 0.584 29 S N -1.113 114.591 115.700 0.007 0.000 2.656 29 S HA 0.389 4.859 4.470 -0.000 0.000 0.265 29 S C 0.288 174.888 174.600 0.000 0.000 1.110 29 S CA -0.815 57.388 58.200 0.004 0.000 0.821 29 S CB 0.766 63.964 63.200 -0.003 0.000 1.099 29 S HN 0.734 nan 8.310 nan 0.000 0.471 30 K N -0.377 120.024 120.400 0.002 0.000 1.986 30 K HA -0.205 4.115 4.320 -0.000 0.000 0.230 30 K C 1.872 178.463 176.600 -0.014 0.000 1.048 30 K CA 2.259 58.547 56.287 0.001 0.000 1.008 30 K CB -0.671 31.830 32.500 0.001 0.000 0.737 30 K HN 0.498 nan 8.250 nan 0.000 0.447 31 L N 1.849 123.060 121.223 -0.021 0.000 1.989 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 31 L C 2.236 179.072 176.870 -0.057 0.000 1.071 31 L CA 1.807 56.625 54.840 -0.036 0.000 0.749 31 L CB -0.437 41.602 42.059 -0.033 0.000 0.890 31 L HN 0.207 nan 8.230 nan 0.000 0.431 32 K N -1.180 119.189 120.400 -0.052 0.000 2.032 32 K HA -0.248 4.072 4.320 -0.000 0.000 0.218 32 K C 1.901 178.434 176.600 -0.113 0.000 1.054 32 K CA 2.206 58.452 56.287 -0.068 0.000 0.941 32 K CB -0.752 31.722 32.500 -0.042 0.000 0.720 32 K HN 0.250 nan 8.250 nan 0.000 0.449 33 V N 1.192 121.048 119.914 -0.096 0.000 2.237 33 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 33 V C 2.447 178.386 176.094 -0.258 0.000 1.046 33 V CA 2.044 64.243 62.300 -0.167 0.000 1.007 33 V CB -0.901 30.916 31.823 -0.010 0.000 0.638 33 V HN 0.433 nan 8.190 nan 0.000 0.445 34 A N 0.131 122.874 122.820 -0.129 0.000 1.903 34 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 34 A C 2.163 179.659 177.584 -0.147 0.000 1.191 34 A CA 2.548 54.521 52.037 -0.106 0.000 0.638 34 A CB -0.732 18.237 19.000 -0.051 0.000 0.823 34 A HN 0.561 nan 8.150 nan 0.000 0.451 35 I N -0.451 120.031 120.570 -0.146 0.000 2.179 35 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 35 I C 2.982 178.981 176.117 -0.197 0.000 1.088 35 I CA 1.116 62.333 61.300 -0.138 0.000 1.357 35 I CB -0.504 37.426 38.000 -0.118 0.000 1.051 35 I HN 0.361 nan 8.210 nan 0.000 0.409 36 A N 0.968 123.601 122.820 -0.313 0.000 1.908 36 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 36 A C 2.199 179.470 177.584 -0.523 0.000 1.181 36 A CA 2.118 53.892 52.037 -0.439 0.000 0.627 36 A CB -0.948 17.660 19.000 -0.653 0.000 0.818 36 A HN 0.532 nan 8.150 nan 0.000 0.445 37 N N 0.404 118.730 118.700 -0.624 0.000 2.205 37 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 37 N C 1.630 177.112 175.510 -0.047 0.000 1.015 37 N CA 1.847 54.734 53.050 -0.272 0.000 0.862 37 N CB -0.187 38.246 38.487 -0.091 0.000 0.986 37 N HN 0.267 nan 8.380 nan 0.000 0.429 38 V N 1.766 121.640 119.914 -0.067 0.000 2.358 38 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 38 V C 2.445 178.580 176.094 0.069 0.000 1.047 38 V CA 1.075 63.379 62.300 0.006 0.000 1.035 38 V CB -0.459 31.358 31.823 -0.009 0.000 0.658 38 V HN 0.272 nan 8.190 nan 0.000 0.452 39 L N -0.042 121.210 121.223 0.049 0.000 2.201 39 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 39 L C 2.479 179.463 176.870 0.190 0.000 1.105 39 L CA 1.595 56.538 54.840 0.172 0.000 0.775 39 L CB -0.708 41.389 42.059 0.064 0.000 0.913 39 L HN 0.331 nan 8.230 nan 0.000 0.440 40 K N 1.177 121.655 120.400 0.129 0.000 2.029 40 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 40 K C 1.580 178.247 176.600 0.112 0.000 1.042 40 K CA 0.999 57.388 56.287 0.169 0.000 0.949 40 K CB 0.059 32.752 32.500 0.322 0.000 0.740 40 K HN 0.277 nan 8.250 nan 0.000 0.442 41 E N 0.355 120.617 120.200 0.104 0.000 2.533 41 E HA -0.106 4.244 4.350 -0.000 0.000 0.201 41 E C 1.020 177.639 176.600 0.031 0.000 1.097 41 E CA 0.290 56.728 56.400 0.064 0.000 0.887 41 E CB 0.361 30.100 29.700 0.065 0.000 0.855 41 E HN 0.288 nan 8.360 nan 0.000 0.540 42 E N -0.455 119.764 120.200 0.031 0.000 2.357 42 E HA 0.116 4.466 4.350 -0.000 0.000 0.202 42 E C 0.732 177.209 176.600 -0.205 0.000 0.855 42 E CA 0.644 57.029 56.400 -0.025 0.000 1.048 42 E CB 1.284 31.052 29.700 0.113 0.000 1.037 42 E HN 0.184 nan 8.360 nan 0.000 0.499 43 G N 0.879 109.541 108.800 -0.230 0.000 2.602 43 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.291 43 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.291 43 G C -0.338 174.118 174.900 -0.740 0.000 0.988 43 G CA -0.306 44.557 45.100 -0.395 0.000 1.295 43 G HN 0.108 nan 8.290 nan 0.000 0.630 44 F N -0.354 119.578 119.950 -0.031 0.000 2.885 44 F HA 0.350 4.877 4.527 0.000 0.000 0.389 44 F C 0.649 176.424 175.800 -0.042 0.000 0.904 44 F CA 0.313 58.284 58.000 -0.048 0.000 1.047 44 F CB 0.421 39.392 39.000 -0.048 0.000 1.113 44 F HN 0.487 nan 8.300 nan 0.000 0.579 45 I N -3.356 117.303 120.570 0.149 0.000 2.802 45 I HA 0.498 4.668 4.170 -0.000 0.000 0.298 45 I C 0.952 177.134 176.117 0.108 0.000 1.176 45 I CA -0.936 60.432 61.300 0.114 0.000 1.025 45 I CB 1.165 39.241 38.000 0.126 0.000 1.243 45 I HN -0.246 nan 8.210 nan 0.000 0.424 46 E N 1.580 121.847 120.200 0.111 0.000 2.049 46 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 46 E C -0.003 176.655 176.600 0.096 0.000 1.007 46 E CA 2.153 58.613 56.400 0.100 0.000 0.809 46 E CB -0.059 29.705 29.700 0.107 0.000 0.749 46 E HN 0.889 nan 8.360 nan 0.000 0.450 47 D N -2.963 117.511 120.400 0.124 0.000 2.879 47 D HA 0.303 4.943 4.640 -0.000 0.000 0.346 47 D C -1.713 174.721 176.300 0.224 0.000 1.390 47 D CA -0.513 53.564 54.000 0.130 0.000 0.838 47 D CB 0.501 41.310 40.800 0.015 0.000 1.416 47 D HN -0.056 nan 8.370 nan 0.000 0.493 48 F N -0.895 119.072 119.950 0.029 0.000 2.693 48 F HA 0.855 5.382 4.527 -0.000 0.000 0.309 48 F C -1.660 174.152 175.800 0.021 0.000 1.129 48 F CA -0.820 57.195 58.000 0.025 0.000 0.948 48 F CB 1.452 40.466 39.000 0.024 0.000 1.315 48 F HN 0.361 nan 8.300 nan 0.000 0.447 49 K N 1.112 121.559 120.400 0.077 0.000 2.568 49 K HA 0.647 4.967 4.320 -0.000 0.000 0.273 49 K C -2.346 174.323 176.600 0.115 0.000 0.951 49 K CA -0.742 55.527 56.287 -0.030 0.000 0.854 49 K CB 2.375 34.832 32.500 -0.072 0.000 1.424 49 K HN 0.969 nan 8.250 nan 0.000 0.427 50 V N 3.252 123.217 119.914 0.084 0.000 2.294 50 V HA 0.440 4.560 4.120 -0.000 0.000 0.272 50 V C -0.250 175.871 176.094 0.045 0.000 1.027 50 V CA -0.181 62.171 62.300 0.088 0.000 0.823 50 V CB 0.687 32.571 31.823 0.101 0.000 1.030 50 V HN 0.821 nan 8.190 nan 0.000 0.457 51 E N 4.546 124.770 120.200 0.040 0.000 2.602 51 E HA 0.642 4.992 4.350 -0.000 0.000 0.255 51 E C 0.412 177.026 176.600 0.024 0.000 1.268 51 E CA 0.343 56.758 56.400 0.025 0.000 1.007 51 E CB 1.498 31.212 29.700 0.023 0.000 1.208 51 E HN 1.312 nan 8.360 nan 0.000 0.584 52 G N 0.884 109.695 108.800 0.018 0.000 2.757 52 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 52 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 52 G C -0.103 174.806 174.900 0.015 0.000 1.452 52 G CA 0.009 45.119 45.100 0.016 0.000 0.922 52 G HN 0.662 nan 8.290 nan 0.000 0.588 53 D N -0.427 119.980 120.400 0.012 0.000 2.943 53 D HA 0.023 4.663 4.640 -0.000 0.000 0.282 53 D C 2.371 178.678 176.300 0.012 0.000 1.148 53 D CA 1.205 55.212 54.000 0.011 0.000 1.006 53 D CB 0.318 41.123 40.800 0.009 0.000 1.168 53 D HN 0.503 nan 8.370 nan 0.000 0.450 54 T N 0.216 114.776 114.554 0.010 0.000 3.035 54 T HA 0.017 4.367 4.350 -0.000 0.000 0.259 54 T C 0.515 175.222 174.700 0.010 0.000 1.078 54 T CA 0.551 62.657 62.100 0.009 0.000 1.132 54 T CB 0.227 69.099 68.868 0.008 0.000 0.900 54 T HN -0.193 nan 8.240 nan 0.000 0.480 55 K N 3.464 123.871 120.400 0.011 0.000 2.389 55 K HA 0.363 4.683 4.320 -0.000 0.000 0.261 55 K C -2.778 173.832 176.600 0.015 0.000 1.014 55 K CA -2.173 54.121 56.287 0.012 0.000 0.920 55 K CB 1.700 34.206 32.500 0.011 0.000 1.149 55 K HN 0.306 nan 8.250 nan 0.000 0.444 56 P HA 0.121 nan 4.420 nan 0.000 0.271 56 P C -0.423 176.892 177.300 0.025 0.000 1.220 56 P CA 0.037 63.151 63.100 0.023 0.000 0.768 56 P CB 1.141 32.855 31.700 0.022 0.000 0.848 57 E N 2.527 122.746 120.200 0.032 0.000 2.412 57 E HA 0.756 5.106 4.350 -0.000 0.000 0.255 57 E C -1.421 175.210 176.600 0.051 0.000 0.933 57 E CA -1.021 55.400 56.400 0.035 0.000 0.823 57 E CB 1.231 30.950 29.700 0.031 0.000 1.352 57 E HN 0.356 nan 8.360 nan 0.000 0.406 58 L N 1.455 122.712 121.223 0.057 0.000 2.753 58 L HA 0.312 4.652 4.340 -0.000 0.000 0.259 58 L C -1.420 175.503 176.870 0.088 0.000 0.958 58 L CA -0.228 54.663 54.840 0.085 0.000 0.955 58 L CB 1.409 43.511 42.059 0.072 0.000 1.317 58 L HN 0.498 nan 8.230 nan 0.000 0.436 59 E N 4.297 124.559 120.200 0.103 0.000 2.392 59 E HA 0.120 4.470 4.350 -0.000 0.000 0.307 59 E C -0.172 176.506 176.600 0.129 0.000 1.505 59 E CA -0.308 56.146 56.400 0.090 0.000 1.716 59 E CB 0.191 29.927 29.700 0.060 0.000 1.450 59 E HN 0.267 nan 8.360 nan 0.000 0.484 60 L N 2.269 123.571 121.223 0.132 0.000 2.505 60 L HA 0.063 4.403 4.340 -0.000 0.000 0.275 60 L C -0.334 176.608 176.870 0.120 0.000 1.264 60 L CA 0.082 55.010 54.840 0.147 0.000 1.148 60 L CB -0.995 41.117 42.059 0.088 0.000 1.377 60 L HN 0.143 nan 8.230 nan 0.000 0.442 61 T N 3.255 117.887 114.554 0.131 0.000 2.784 61 T HA 0.259 4.609 4.350 -0.000 0.000 0.291 61 T C 0.345 175.121 174.700 0.126 0.000 0.942 61 T CA -0.717 61.456 62.100 0.121 0.000 1.161 61 T CB -0.018 68.915 68.868 0.108 0.000 0.885 61 T HN 0.273 nan 8.240 nan 0.000 0.534 62 L N 3.119 124.422 121.223 0.132 0.000 2.426 62 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 62 L C 0.725 177.668 176.870 0.123 0.000 1.169 62 L CA 0.424 55.313 54.840 0.082 0.000 0.836 62 L CB 0.373 42.457 42.059 0.042 0.000 1.112 62 L HN 0.616 nan 8.230 nan 0.000 0.465 63 K N 1.787 122.190 120.400 0.005 0.000 2.156 63 K HA 0.503 4.822 4.320 -0.000 0.000 0.250 63 K C -1.488 175.059 176.600 -0.088 0.000 0.955 63 K CA -0.569 55.771 56.287 0.088 0.000 0.855 63 K CB 1.181 33.726 32.500 0.074 0.000 1.101 63 K HN 0.359 nan 8.250 nan 0.000 0.434 64 Y N 0.611 120.977 120.300 0.110 0.000 2.665 64 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 64 Y C -0.115 175.920 175.900 0.225 0.000 1.085 64 Y CA -0.805 57.377 58.100 0.137 0.000 1.096 64 Y CB 1.026 39.544 38.460 0.097 0.000 1.301 64 Y HN 0.578 nan 8.280 nan 0.000 0.493 65 F N -0.347 119.712 119.950 0.182 0.000 2.764 65 F HA 0.421 4.947 4.527 -0.000 0.000 0.163 65 F C 0.840 176.692 175.800 0.088 0.000 1.535 65 F CA -0.362 57.696 58.000 0.097 0.000 1.072 65 F CB -0.082 38.950 39.000 0.054 0.000 1.932 65 F HN 0.554 nan 8.300 nan 0.000 0.209 66 Q N -0.095 119.499 119.800 -0.343 0.000 2.750 66 Q HA 0.228 4.568 4.340 -0.000 0.000 0.447 66 Q C 0.577 176.544 176.000 -0.055 0.000 1.111 66 Q CA 0.476 56.082 55.803 -0.329 0.000 0.546 66 Q CB -0.933 27.574 28.738 -0.385 0.000 4.874 66 Q HN 0.715 nan 8.270 nan 0.000 0.322 67 G N 0.697 109.480 108.800 -0.029 0.000 3.353 67 G HA2 0.219 4.178 3.960 -0.000 0.000 0.247 67 G HA3 0.219 4.178 3.960 -0.000 0.000 0.247 67 G C -0.344 174.600 174.900 0.072 0.000 1.025 67 G CA 0.291 45.402 45.100 0.019 0.000 1.863 67 G HN 0.152 nan 8.290 nan 0.000 0.635 68 K N -0.949 119.527 120.400 0.127 0.000 2.703 68 K HA 0.579 4.899 4.320 -0.000 0.000 0.285 68 K C -0.825 175.918 176.600 0.239 0.000 1.014 68 K CA -0.271 56.115 56.287 0.164 0.000 0.858 68 K CB 0.333 32.917 32.500 0.139 0.000 1.467 68 K HN 0.218 nan 8.250 nan 0.000 0.383 69 A N 1.626 124.563 122.820 0.194 0.000 2.286 69 A HA 0.507 4.827 4.320 -0.000 0.000 0.286 69 A C 0.757 178.349 177.584 0.014 0.000 1.097 69 A CA -0.185 51.888 52.037 0.059 0.000 0.821 69 A CB 0.594 19.519 19.000 -0.125 0.000 1.076 69 A HN 0.480 nan 8.150 nan 0.000 0.490 70 V N 0.988 120.859 119.914 -0.072 0.000 2.232 70 V HA -0.151 3.969 4.120 -0.000 0.000 0.237 70 V C 1.122 177.253 176.094 0.061 0.000 1.035 70 V CA 1.654 63.958 62.300 0.007 0.000 0.988 70 V CB -0.900 30.923 31.823 0.001 0.000 0.636 70 V HN 0.595 nan 8.190 nan 0.000 0.456 71 V N 3.359 123.314 119.914 0.069 0.000 2.484 71 V HA -0.050 4.070 4.120 -0.000 0.000 0.276 71 V C 1.484 177.581 176.094 0.006 0.000 0.976 71 V CA 0.901 63.233 62.300 0.053 0.000 1.141 71 V CB -0.522 31.274 31.823 -0.045 0.000 0.975 71 V HN 0.807 nan 8.190 nan 0.000 0.466 72 E N 2.704 122.923 120.200 0.032 0.000 2.460 72 E HA 0.085 4.435 4.350 -0.000 0.000 0.200 72 E C 0.580 177.182 176.600 0.003 0.000 1.011 72 E CA 0.334 56.747 56.400 0.021 0.000 0.912 72 E CB 0.972 30.696 29.700 0.040 0.000 0.953 72 E HN 0.558 nan 8.360 nan 0.000 0.494 73 S N 0.225 115.915 115.700 -0.017 0.000 2.599 73 S HA 0.504 4.974 4.470 -0.000 0.000 0.269 73 S C -1.523 173.036 174.600 -0.069 0.000 1.135 73 S CA -0.788 57.395 58.200 -0.028 0.000 1.027 73 S CB 0.436 63.634 63.200 -0.003 0.000 1.129 73 S HN 0.333 nan 8.310 nan 0.000 0.458 74 I N 3.942 124.467 120.570 -0.075 0.000 2.563 74 I HA 0.568 4.738 4.170 -0.000 0.000 0.285 74 I C -1.680 174.387 176.117 -0.084 0.000 1.123 74 I CA -0.150 61.086 61.300 -0.106 0.000 1.059 74 I CB 1.562 39.469 38.000 -0.156 0.000 1.229 74 I HN 0.621 nan 8.210 nan 0.000 0.442 75 Q N 4.400 124.152 119.800 -0.081 0.000 2.528 75 Q HA 0.594 4.934 4.340 -0.000 0.000 0.289 75 Q C -0.869 175.041 176.000 -0.150 0.000 1.091 75 Q CA -0.750 54.993 55.803 -0.099 0.000 0.797 75 Q CB 1.680 30.367 28.738 -0.085 0.000 1.466 75 Q HN 0.625 nan 8.270 nan 0.000 0.436 76 R N -0.480 119.927 120.500 -0.154 0.000 2.577 76 R HA 0.570 4.910 4.340 -0.000 0.000 0.269 76 R C -0.498 175.639 176.300 -0.272 0.000 1.084 76 R CA 0.187 56.178 56.100 -0.182 0.000 1.163 76 R CB 0.347 30.567 30.300 -0.135 0.000 1.100 76 R HN 0.533 nan 8.270 nan 0.000 0.547 77 V N -0.300 119.440 119.914 -0.290 0.000 4.178 77 V HA 0.105 4.225 4.120 -0.000 0.000 0.173 77 V C 0.671 176.622 176.094 -0.238 0.000 1.265 77 V CA 0.622 62.705 62.300 -0.362 0.000 1.269 77 V CB 0.245 31.735 31.823 -0.555 0.000 1.466 77 V HN 0.779 nan 8.190 nan 0.000 0.573 78 S N 2.257 117.825 115.700 -0.220 0.000 3.048 78 S HA 0.066 4.536 4.470 -0.000 0.000 0.254 78 S C 0.813 175.318 174.600 -0.158 0.000 1.084 78 S CA -0.405 57.672 58.200 -0.205 0.000 1.195 78 S CB -1.076 61.966 63.200 -0.264 0.000 0.870 78 S HN 0.482 nan 8.310 nan 0.000 0.483 79 R N 1.390 121.810 120.500 -0.133 0.000 2.705 79 R HA 0.110 4.450 4.340 -0.000 0.000 0.264 79 R C -2.305 173.953 176.300 -0.071 0.000 0.988 79 R CA -0.822 55.220 56.100 -0.097 0.000 1.103 79 R CB -1.031 29.217 30.300 -0.087 0.000 0.950 79 R HN 0.197 nan 8.270 nan 0.000 0.427 80 P HA -0.021 nan 4.420 nan 0.000 0.274 80 P C 0.420 177.709 177.300 -0.019 0.000 1.260 80 P CA 0.499 63.582 63.100 -0.029 0.000 0.793 80 P CB 0.282 31.967 31.700 -0.024 0.000 1.048 81 G N -0.301 108.496 108.800 -0.004 0.000 2.200 81 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.267 81 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.267 81 G C 0.247 175.147 174.900 -0.000 0.000 0.993 81 G CA 0.523 45.623 45.100 -0.001 0.000 0.701 81 G HN 0.662 nan 8.290 nan 0.000 0.524 82 L N -0.745 120.477 121.223 -0.001 0.000 2.562 82 L HA 0.191 4.531 4.340 -0.000 0.000 0.307 82 L C 0.128 176.992 176.870 -0.011 0.000 1.292 82 L CA -0.553 54.285 54.840 -0.002 0.000 0.654 82 L CB -0.272 41.775 42.059 -0.019 0.000 0.997 82 L HN 0.104 nan 8.230 nan 0.000 0.521 83 R N 1.171 121.683 120.500 0.021 0.000 2.640 83 R HA 0.368 4.708 4.340 -0.000 0.000 0.270 83 R C -0.294 175.993 176.300 -0.022 0.000 1.024 83 R CA 0.252 56.340 56.100 -0.020 0.000 1.085 83 R CB 0.677 31.065 30.300 0.147 0.000 0.963 83 R HN 0.372 nan 8.270 nan 0.000 0.426 84 I N 4.081 124.517 120.570 -0.224 0.000 2.410 84 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 84 I C -0.918 175.025 176.117 -0.290 0.000 1.009 84 I CA -0.750 60.472 61.300 -0.131 0.000 1.111 84 I CB 1.119 39.057 38.000 -0.104 0.000 1.262 84 I HN 0.345 nan 8.210 nan 0.000 0.443 85 Y N 5.477 125.776 120.300 -0.002 0.000 2.341 85 Y HA 0.549 5.099 4.550 -0.000 0.000 0.338 85 Y C -0.088 175.817 175.900 0.008 0.000 0.965 85 Y CA -0.847 57.254 58.100 0.002 0.000 1.108 85 Y CB 1.614 40.073 38.460 -0.001 0.000 1.180 85 Y HN 0.353 nan 8.280 nan 0.000 0.458 86 K N 2.869 123.345 120.400 0.126 0.000 2.395 86 K HA 0.639 4.959 4.320 -0.000 0.000 0.247 86 K C -0.534 176.110 176.600 0.073 0.000 0.973 86 K CA -1.227 55.111 56.287 0.086 0.000 0.828 86 K CB 2.750 35.286 32.500 0.060 0.000 1.272 86 K HN 0.606 nan 8.250 nan 0.000 0.439 87 R N 1.135 121.668 120.500 0.054 0.000 2.580 87 R HA 0.095 4.435 4.340 -0.000 0.000 0.267 87 R C 1.589 177.907 176.300 0.031 0.000 1.125 87 R CA -0.399 55.725 56.100 0.040 0.000 1.188 87 R CB 0.475 30.794 30.300 0.031 0.000 1.155 87 R HN 0.670 nan 8.270 nan 0.000 0.586 88 K N 1.061 121.475 120.400 0.024 0.000 2.000 88 K HA -0.236 4.084 4.320 -0.000 0.000 0.218 88 K C 0.845 177.453 176.600 0.013 0.000 1.053 88 K CA 2.305 58.602 56.287 0.017 0.000 0.946 88 K CB -0.458 32.050 32.500 0.014 0.000 0.723 88 K HN 0.745 nan 8.250 nan 0.000 0.446 89 D N 0.628 121.035 120.400 0.011 0.000 2.363 89 D HA -0.092 4.548 4.640 -0.000 0.000 0.226 89 D C 0.303 176.609 176.300 0.010 0.000 1.020 89 D CA 0.529 54.534 54.000 0.008 0.000 0.892 89 D CB 0.119 40.923 40.800 0.007 0.000 0.900 89 D HN 0.497 nan 8.370 nan 0.000 0.531 90 E N 0.105 120.314 120.200 0.016 0.000 2.569 90 E HA 0.253 4.603 4.350 -0.000 0.000 0.205 90 E C -0.217 176.397 176.600 0.023 0.000 1.006 90 E CA -0.244 56.168 56.400 0.021 0.000 0.985 90 E CB 0.712 30.430 29.700 0.029 0.000 1.060 90 E HN 0.257 nan 8.360 nan 0.000 0.460 91 L N 3.012 124.243 121.223 0.014 0.000 2.292 91 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 91 L C -1.695 175.168 176.870 -0.012 0.000 1.065 91 L CA -1.911 52.936 54.840 0.011 0.000 0.806 91 L CB 0.310 42.373 42.059 0.006 0.000 1.175 91 L HN 0.005 nan 8.230 nan 0.000 0.431 92 P HA 0.080 nan 4.420 nan 0.000 0.274 92 P C -1.076 176.138 177.300 -0.144 0.000 1.260 92 P CA -0.509 62.536 63.100 -0.093 0.000 0.793 92 P CB 0.950 32.566 31.700 -0.139 0.000 1.048 93 K N 0.535 120.828 120.400 -0.180 0.000 2.592 93 K HA 0.292 4.612 4.320 -0.000 0.000 0.212 93 K C -0.872 175.603 176.600 -0.208 0.000 1.013 93 K CA -0.632 55.562 56.287 -0.154 0.000 1.034 93 K CB 0.612 33.057 32.500 -0.091 0.000 1.292 93 K HN 0.137 nan 8.250 nan 0.000 0.521 94 V N 4.809 124.551 119.914 -0.288 0.000 2.583 94 V HA -0.154 3.966 4.120 -0.000 0.000 0.302 94 V C 1.091 177.103 176.094 -0.137 0.000 1.033 94 V CA 0.832 62.958 62.300 -0.289 0.000 1.194 94 V CB -0.056 31.615 31.823 -0.254 0.000 0.879 94 V HN 0.989 nan 8.190 nan 0.000 0.482 95 M N 5.157 124.691 119.600 -0.109 0.000 2.175 95 M HA -0.305 4.175 4.480 -0.000 0.000 0.192 95 M C 0.878 177.151 176.300 -0.046 0.000 0.473 95 M CA 0.830 56.097 55.300 -0.054 0.000 0.414 95 M CB -1.073 31.513 32.600 -0.023 0.000 1.069 95 M HN 1.728 nan 8.290 nan 0.000 0.933 96 A N -0.668 122.118 122.820 -0.057 0.000 2.774 96 A HA -0.058 4.262 4.320 -0.000 0.000 0.290 96 A C 2.145 179.707 177.584 -0.038 0.000 1.484 96 A CA 2.218 54.228 52.037 -0.044 0.000 0.863 96 A CB -2.261 16.721 19.000 -0.030 0.000 0.989 96 A HN 2.449 nan 8.150 nan 0.000 0.554 97 G N -2.764 106.010 108.800 -0.043 0.000 2.376 97 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.208 97 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.208 97 G C 0.958 175.848 174.900 -0.017 0.000 1.032 97 G CA 0.457 45.539 45.100 -0.031 0.000 0.641 97 G HN 1.109 nan 8.290 nan 0.000 0.503 98 L N 1.502 122.716 121.223 -0.014 0.000 2.189 98 L HA 0.178 4.517 4.340 -0.000 0.000 0.214 98 L C 2.088 178.976 176.870 0.031 0.000 1.097 98 L CA 1.466 56.304 54.840 -0.004 0.000 0.764 98 L CB -0.827 41.229 42.059 -0.005 0.000 0.900 98 L HN 0.541 nan 8.230 nan 0.000 0.436 99 G N -0.337 108.482 108.800 0.031 0.000 2.753 99 G HA2 0.637 4.597 3.960 -0.000 0.000 0.285 99 G HA3 0.637 4.597 3.960 -0.000 0.000 0.285 99 G C -0.901 174.038 174.900 0.064 0.000 1.344 99 G CA -0.367 44.781 45.100 0.080 0.000 1.050 99 G HN 0.095 nan 8.290 nan 0.000 0.532 100 I N -4.012 116.594 120.570 0.061 0.000 2.994 100 I HA 0.821 4.991 4.170 -0.000 0.000 0.306 100 I C -0.449 175.664 176.117 -0.006 0.000 1.195 100 I CA -1.576 59.746 61.300 0.037 0.000 1.001 100 I CB 2.302 40.379 38.000 0.128 0.000 1.244 100 I HN 0.726 nan 8.210 nan 0.000 0.437 101 A N 3.563 126.384 122.820 0.002 0.000 2.409 101 A HA 0.715 5.035 4.320 -0.000 0.000 0.300 101 A C -0.670 176.949 177.584 0.058 0.000 1.273 101 A CA -0.711 51.369 52.037 0.072 0.000 0.774 101 A CB 0.622 19.641 19.000 0.032 0.000 1.144 101 A HN 0.686 nan 8.150 nan 0.000 0.472 102 V N 2.936 122.873 119.914 0.038 0.000 2.458 102 V HA 0.178 4.298 4.120 -0.000 0.000 0.287 102 V C 0.275 176.370 176.094 0.003 0.000 1.009 102 V CA 0.229 62.531 62.300 0.004 0.000 1.091 102 V CB 0.477 32.281 31.823 -0.032 0.000 0.960 102 V HN 0.550 nan 8.190 nan 0.000 0.476 103 V N 4.270 124.184 119.914 0.001 0.000 2.680 103 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 103 V C 0.212 176.299 176.094 -0.012 0.000 1.052 103 V CA -0.415 61.882 62.300 -0.006 0.000 0.908 103 V CB 2.378 34.207 31.823 0.010 0.000 1.001 103 V HN 0.864 nan 8.190 nan 0.000 0.431 104 S N 3.545 119.231 115.700 -0.022 0.000 2.409 104 S HA 0.419 4.889 4.470 -0.000 0.000 0.308 104 S C 0.131 174.738 174.600 0.011 0.000 1.080 104 S CA -0.139 58.054 58.200 -0.011 0.000 1.081 104 S CB 0.179 63.366 63.200 -0.022 0.000 1.009 104 S HN 1.049 nan 8.310 nan 0.000 0.502 105 T N 1.757 116.320 114.554 0.016 0.000 2.923 105 T HA 0.388 4.738 4.350 -0.000 0.000 0.281 105 T C 1.220 175.935 174.700 0.026 0.000 0.995 105 T CA -0.423 61.692 62.100 0.026 0.000 0.985 105 T CB 1.233 70.113 68.868 0.020 0.000 1.114 105 T HN 0.415 nan 8.240 nan 0.000 0.548 106 S N -0.283 115.434 115.700 0.029 0.000 2.547 106 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 106 S C 1.493 176.104 174.600 0.018 0.000 0.980 106 S CA 0.543 58.758 58.200 0.025 0.000 0.941 106 S CB -0.521 62.693 63.200 0.023 0.000 0.763 106 S HN 0.603 nan 8.310 nan 0.000 0.532 107 K N 0.065 120.475 120.400 0.017 0.000 2.287 107 K HA 0.370 4.690 4.320 -0.000 0.000 0.199 107 K C 1.093 177.700 176.600 0.013 0.000 1.061 107 K CA 0.764 57.060 56.287 0.014 0.000 0.976 107 K CB 0.342 32.850 32.500 0.013 0.000 0.898 107 K HN 0.361 nan 8.250 nan 0.000 0.492 108 G N -0.223 108.584 108.800 0.012 0.000 2.321 108 G HA2 0.086 4.046 3.960 -0.000 0.000 0.298 108 G HA3 0.086 4.046 3.960 -0.000 0.000 0.298 108 G C -1.370 173.533 174.900 0.005 0.000 1.385 108 G CA -0.900 44.206 45.100 0.009 0.000 0.856 108 G HN -0.195 nan 8.290 nan 0.000 0.584 109 V N 2.064 121.977 119.914 -0.002 0.000 2.180 109 V HA 0.206 4.326 4.120 -0.000 0.000 0.238 109 V C 1.140 177.231 176.094 -0.005 0.000 1.337 109 V CA 0.590 62.884 62.300 -0.010 0.000 1.338 109 V CB -1.414 30.394 31.823 -0.026 0.000 1.431 109 V HN 0.548 nan 8.190 nan 0.000 0.498 110 M N 2.282 121.883 119.600 0.002 0.000 2.066 110 M HA 0.469 4.949 4.480 -0.000 0.000 0.203 110 M C 0.741 177.047 176.300 0.010 0.000 1.145 110 M CA -0.272 55.033 55.300 0.008 0.000 1.084 110 M CB 0.566 33.172 32.600 0.010 0.000 1.177 110 M HN 0.516 nan 8.290 nan 0.000 0.588 111 T N -2.902 111.661 114.554 0.015 0.000 2.924 111 T HA 0.244 4.594 4.350 -0.000 0.000 0.291 111 T C 0.592 175.300 174.700 0.012 0.000 1.045 111 T CA -0.700 61.411 62.100 0.019 0.000 1.015 111 T CB 1.209 70.094 68.868 0.029 0.000 1.103 111 T HN 0.786 nan 8.240 nan 0.000 0.496 112 D N 1.631 122.035 120.400 0.008 0.000 2.269 112 D HA -0.327 4.313 4.640 -0.000 0.000 0.191 112 D C 1.778 178.075 176.300 -0.004 0.000 1.007 112 D CA 1.257 55.255 54.000 -0.004 0.000 0.855 112 D CB -0.399 40.384 40.800 -0.029 0.000 0.979 112 D HN 0.580 nan 8.370 nan 0.000 0.452 113 R N 2.219 122.716 120.500 -0.005 0.000 2.096 113 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 113 R C 2.358 178.658 176.300 0.001 0.000 1.139 113 R CA 1.824 57.922 56.100 -0.005 0.000 0.952 113 R CB -0.793 29.504 30.300 -0.005 0.000 0.854 113 R HN 0.302 nan 8.270 nan 0.000 0.436 114 A N 0.976 123.799 122.820 0.005 0.000 1.836 114 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 114 A C 2.462 180.050 177.584 0.007 0.000 1.214 114 A CA 2.461 54.502 52.037 0.007 0.000 0.636 114 A CB -1.432 17.575 19.000 0.011 0.000 0.847 114 A HN 0.536 nan 8.150 nan 0.000 0.451 115 A N -0.624 122.201 122.820 0.009 0.000 1.927 115 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 115 A C 2.285 179.874 177.584 0.009 0.000 1.185 115 A CA 2.427 54.471 52.037 0.010 0.000 0.639 115 A CB -0.678 18.330 19.000 0.013 0.000 0.820 115 A HN 0.635 nan 8.150 nan 0.000 0.451 116 R N -0.528 119.975 120.500 0.006 0.000 2.094 116 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 116 R C 2.369 178.671 176.300 0.003 0.000 1.137 116 R CA 2.097 58.199 56.100 0.004 0.000 0.943 116 R CB -0.412 29.887 30.300 -0.001 0.000 0.850 116 R HN 0.718 nan 8.270 nan 0.000 0.433 117 Q N -0.594 119.207 119.800 0.002 0.000 2.170 117 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 117 Q C 2.033 178.035 176.000 0.004 0.000 0.976 117 Q CA 1.386 57.190 55.803 0.002 0.000 0.858 117 Q CB -0.031 28.708 28.738 0.001 0.000 0.907 117 Q HN 0.480 nan 8.270 nan 0.000 0.433 118 A N 0.444 123.268 122.820 0.005 0.000 2.015 118 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 118 A C 1.362 178.951 177.584 0.007 0.000 1.163 118 A CA 1.078 53.119 52.037 0.007 0.000 0.646 118 A CB -0.392 18.613 19.000 0.008 0.000 0.806 118 A HN 0.454 nan 8.150 nan 0.000 0.448 119 G N -0.760 108.045 108.800 0.007 0.000 2.520 119 G HA2 0.078 4.038 3.960 -0.000 0.000 0.264 119 G HA3 0.078 4.038 3.960 -0.000 0.000 0.264 119 G C -0.348 174.558 174.900 0.011 0.000 1.140 119 G CA 0.133 45.238 45.100 0.008 0.000 1.012 119 G HN 1.753 nan 8.290 nan 0.000 0.511 120 L N -2.402 118.829 121.223 0.013 0.000 2.612 120 L HA 0.932 5.272 4.340 -0.000 0.000 0.256 120 L C 0.283 177.167 176.870 0.022 0.000 0.949 120 L CA -0.658 54.192 54.840 0.017 0.000 0.867 120 L CB 1.036 43.106 42.059 0.017 0.000 1.417 120 L HN 0.697 nan 8.230 nan 0.000 0.414 121 G N -0.373 108.444 108.800 0.029 0.000 2.522 121 G HA2 0.810 4.770 3.960 -0.000 0.000 0.304 121 G HA3 0.810 4.770 3.960 -0.000 0.000 0.304 121 G C -0.385 174.545 174.900 0.049 0.000 1.210 121 G CA -0.411 44.712 45.100 0.039 0.000 0.960 121 G HN 1.238 nan 8.290 nan 0.000 0.497 122 G N -1.233 107.602 108.800 0.058 0.000 2.556 122 G HA2 0.422 4.382 3.960 -0.000 0.000 0.294 122 G HA3 0.422 4.382 3.960 -0.000 0.000 0.294 122 G C -1.055 173.863 174.900 0.030 0.000 1.516 122 G CA -0.720 44.416 45.100 0.060 0.000 0.824 122 G HN 0.693 nan 8.290 nan 0.000 0.535 123 E N 1.305 121.500 120.200 -0.008 0.000 2.415 123 E HA 0.169 4.519 4.350 -0.000 0.000 0.260 123 E C 0.630 177.142 176.600 -0.147 0.000 1.016 123 E CA -0.295 55.979 56.400 -0.210 0.000 0.924 123 E CB 0.326 29.776 29.700 -0.417 0.000 0.961 123 E HN 0.343 nan 8.360 nan 0.000 0.459 124 I N 4.372 124.860 120.570 -0.136 0.000 3.494 124 I HA -0.082 4.088 4.170 -0.000 0.000 0.266 124 I C 1.371 177.414 176.117 -0.122 0.000 1.264 124 I CA 0.298 61.556 61.300 -0.071 0.000 1.230 124 I CB 0.243 38.227 38.000 -0.025 0.000 1.420 124 I HN 0.719 nan 8.210 nan 0.000 0.675 125 I N -0.095 120.414 120.570 -0.101 0.000 5.139 125 I HA 0.074 4.244 4.170 -0.000 0.000 0.334 125 I C -0.528 175.500 176.117 -0.149 0.000 1.217 125 I CA 0.196 61.421 61.300 -0.124 0.000 1.448 125 I CB 1.026 38.971 38.000 -0.091 0.000 1.538 125 I HN 0.778 nan 8.210 nan 0.000 0.527 126 C N -1.380 117.846 119.300 -0.124 0.000 3.197 126 C HA 0.435 4.895 4.460 -0.000 0.000 0.343 126 C C -1.337 173.694 174.990 0.069 0.000 1.291 126 C CA -0.886 58.043 59.018 -0.149 0.000 1.191 126 C CB 0.784 28.451 27.740 -0.121 0.000 1.444 126 C HN 0.206 nan 8.230 nan 0.000 0.468 127 Y N 0.935 121.170 120.300 -0.108 0.000 2.631 127 Y HA 0.414 4.964 4.550 -0.000 0.000 0.361 127 Y C 0.648 176.460 175.900 -0.147 0.000 0.941 127 Y CA -1.258 56.780 58.100 -0.103 0.000 1.327 127 Y CB 0.315 38.731 38.460 -0.073 0.000 1.299 127 Y HN 0.573 nan 8.280 nan 0.000 0.578 128 V N 2.100 121.965 119.914 -0.081 0.000 2.415 128 V HA 0.153 4.273 4.120 -0.000 0.000 0.252 128 V C 1.029 176.921 176.094 -0.336 0.000 1.043 128 V CA -0.133 61.975 62.300 -0.320 0.000 1.149 128 V CB -1.194 30.280 31.823 -0.582 0.000 1.143 128 V HN 0.550 nan 8.190 nan 0.000 0.478 129 A N 0.000 122.732 122.820 -0.146 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.041 52.037 0.007 0.000 0.836 129 A CB 0.000 19.009 19.000 0.016 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486