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 2vbn_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIEPNQ SYKFKHRLKL TFKVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVSDSG SVSNYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.470 175.510 -0.067 0.000 1.280 2 N CA 0.000 53.054 53.050 0.006 0.000 0.885 2 N CB 0.000 38.506 38.487 0.031 0.000 1.341 3 T N 1.391 115.863 114.554 -0.136 0.000 2.933 3 T HA -0.078 4.269 4.350 -0.005 0.000 0.306 3 T C 0.507 174.928 174.700 -0.465 0.000 1.045 3 T CA 0.627 62.534 62.100 -0.322 0.000 1.143 3 T CB 0.480 69.050 68.868 -0.496 0.000 1.003 3 T HN 0.248 nan 8.240 nan 0.000 0.540 4 K N 2.591 122.785 120.400 -0.343 0.000 2.211 4 K HA 0.336 4.653 4.320 -0.005 0.000 0.275 4 K C -1.359 175.077 176.600 -0.274 0.000 1.024 4 K CA -0.422 55.718 56.287 -0.244 0.000 0.887 4 K CB 0.319 32.772 32.500 -0.078 0.000 1.084 4 K HN 0.520 nan 8.250 nan 0.000 0.463 5 Y N 2.370 122.742 120.300 0.121 0.000 2.352 5 Y HA 0.227 4.775 4.550 -0.004 0.000 0.326 5 Y C 0.984 176.975 175.900 0.153 0.000 1.166 5 Y CA -0.707 57.486 58.100 0.155 0.000 1.182 5 Y CB 0.947 39.598 38.460 0.319 0.000 1.216 5 Y HN 0.621 nan 8.280 nan 0.000 0.474 6 N N 3.078 121.943 118.700 0.276 0.000 2.357 6 N HA -0.124 4.613 4.740 -0.005 0.000 0.257 6 N C 1.047 176.692 175.510 0.226 0.000 1.250 6 N CA 0.256 53.427 53.050 0.201 0.000 0.862 6 N CB 0.700 39.270 38.487 0.138 0.000 1.066 6 N HN 0.865 nan 8.380 nan 0.000 0.468 7 K N 3.820 124.290 120.400 0.117 0.000 2.063 7 K HA -0.182 4.135 4.320 -0.005 0.000 0.208 7 K C 1.218 177.738 176.600 -0.134 0.000 1.048 7 K CA 1.530 57.813 56.287 -0.006 0.000 0.928 7 K CB 0.092 32.593 32.500 0.003 0.000 0.713 7 K HN 0.639 nan 8.250 nan 0.000 0.442 8 E N -0.404 119.781 120.200 -0.024 0.000 2.106 8 E HA -0.176 4.171 4.350 -0.005 0.000 0.192 8 E C 1.829 178.452 176.600 0.038 0.000 0.984 8 E CA 1.051 57.436 56.400 -0.026 0.000 0.806 8 E CB -0.188 29.523 29.700 0.018 0.000 0.750 8 E HN 0.366 nan 8.360 nan 0.000 0.458 9 F N 1.652 121.584 119.950 -0.031 0.000 2.102 9 F HA -0.175 4.350 4.527 -0.003 0.000 0.298 9 F C 1.865 177.677 175.800 0.021 0.000 1.105 9 F CA 1.275 59.281 58.000 0.010 0.000 1.239 9 F CB -0.147 38.865 39.000 0.019 0.000 0.991 9 F HN -0.104 nan 8.300 nan 0.000 0.474 10 L N -0.187 120.916 121.223 -0.200 0.000 2.083 10 L HA -0.220 4.117 4.340 -0.005 0.000 0.209 10 L C 2.546 179.178 176.870 -0.396 0.000 1.083 10 L CA 1.090 55.737 54.840 -0.322 0.000 0.752 10 L CB -0.825 41.186 42.059 -0.079 0.000 0.899 10 L HN 0.261 nan 8.230 nan 0.000 0.433 11 L N -1.258 119.638 121.223 -0.545 0.000 1.970 11 L HA -0.302 4.035 4.340 -0.005 0.000 0.212 11 L C 2.658 179.426 176.870 -0.170 0.000 1.071 11 L CA 1.756 56.325 54.840 -0.451 0.000 0.751 11 L CB -0.693 41.123 42.059 -0.406 0.000 0.889 11 L HN 0.188 nan 8.230 nan 0.000 0.432 12 Y N 0.050 120.233 120.300 -0.196 0.000 2.128 12 Y HA -0.319 4.229 4.550 -0.004 0.000 0.284 12 Y C 2.385 178.234 175.900 -0.084 0.000 1.154 12 Y CA 1.737 59.779 58.100 -0.098 0.000 1.149 12 Y CB -0.192 38.230 38.460 -0.064 0.000 0.976 12 Y HN 0.057 nan 8.280 nan 0.000 0.505 13 L N 0.844 122.002 121.223 -0.108 0.000 2.083 13 L HA -0.113 4.224 4.340 -0.005 0.000 0.209 13 L C 2.477 179.305 176.870 -0.069 0.000 1.083 13 L CA 2.065 56.819 54.840 -0.143 0.000 0.752 13 L CB -1.366 40.427 42.059 -0.442 0.000 0.899 13 L HN 0.326 nan 8.230 nan 0.000 0.433 14 A N -0.626 122.134 122.820 -0.100 0.000 1.908 14 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 14 A C 2.346 179.906 177.584 -0.040 0.000 1.181 14 A CA 1.686 53.706 52.037 -0.029 0.000 0.627 14 A CB -1.550 17.476 19.000 0.043 0.000 0.818 14 A HN 0.528 nan 8.150 nan 0.000 0.445 15 G N -1.499 107.239 108.800 -0.104 0.000 2.404 15 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.215 15 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.215 15 G C 1.452 176.271 174.900 -0.134 0.000 1.174 15 G CA 1.076 46.099 45.100 -0.128 0.000 0.780 15 G HN 0.428 nan 8.290 nan 0.000 0.537 16 F N 1.199 120.954 119.950 -0.325 0.000 2.095 16 F HA -0.107 4.417 4.527 -0.004 0.000 0.298 16 F C 2.794 178.550 175.800 -0.074 0.000 1.104 16 F CA 1.310 59.177 58.000 -0.221 0.000 1.232 16 F CB -0.330 38.556 39.000 -0.189 0.000 0.987 16 F HN 0.006 nan 8.300 nan 0.000 0.475 17 V N 0.148 120.097 119.914 0.059 0.000 2.295 17 V HA -0.317 3.800 4.120 -0.005 0.000 0.246 17 V C 2.084 178.149 176.094 -0.048 0.000 1.049 17 V CA 2.247 64.586 62.300 0.064 0.000 1.024 17 V CB -0.692 31.294 31.823 0.272 0.000 0.648 17 V HN 0.245 nan 8.190 nan 0.000 0.447 18 D N 0.256 120.625 120.400 -0.053 0.000 2.182 18 D HA -0.112 4.525 4.640 -0.005 0.000 0.201 18 D C 2.017 178.239 176.300 -0.129 0.000 0.986 18 D CA 1.537 55.495 54.000 -0.070 0.000 0.847 18 D CB -0.371 40.394 40.800 -0.058 0.000 0.942 18 D HN 0.496 nan 8.370 nan 0.000 0.467 19 G N 0.094 108.765 108.800 -0.215 0.000 2.499 19 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.213 19 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.213 19 G C 1.072 175.780 174.900 -0.321 0.000 1.230 19 G CA 0.355 45.290 45.100 -0.275 0.000 0.813 19 G HN 0.087 nan 8.290 nan 0.000 0.542 20 D N 0.480 120.570 120.400 -0.516 0.000 2.363 20 D HA 0.228 4.865 4.640 -0.005 0.000 0.214 20 D C 1.178 177.311 176.300 -0.278 0.000 1.093 20 D CA 0.057 53.804 54.000 -0.423 0.000 0.837 20 D CB 0.712 41.158 40.800 -0.590 0.000 0.948 20 D HN 0.260 nan 8.370 nan 0.000 0.507 21 G N -0.446 108.220 108.800 -0.225 0.000 2.511 21 G HA2 0.472 4.429 3.960 -0.005 0.000 0.316 21 G HA3 0.472 4.429 3.960 -0.005 0.000 0.316 21 G C -0.696 174.126 174.900 -0.130 0.000 1.210 21 G CA -0.319 44.679 45.100 -0.170 0.000 0.969 21 G HN 0.012 nan 8.290 nan 0.000 0.492 22 S N -0.948 114.660 115.700 -0.154 0.000 2.614 22 S HA 0.508 4.975 4.470 -0.005 0.000 0.275 22 S C -0.971 173.619 174.600 -0.016 0.000 1.161 22 S CA -0.611 57.544 58.200 -0.076 0.000 0.969 22 S CB 0.804 63.951 63.200 -0.088 0.000 1.059 22 S HN 0.434 nan 8.310 nan 0.000 0.482 23 I N 5.615 126.224 120.570 0.065 0.000 2.328 23 I HA 0.483 4.650 4.170 -0.005 0.000 0.287 23 I C -0.716 175.444 176.117 0.072 0.000 1.012 23 I CA -0.420 60.958 61.300 0.129 0.000 1.195 23 I CB 1.136 39.235 38.000 0.165 0.000 1.350 23 I HN 0.509 nan 8.210 nan 0.000 0.464 24 I N 5.809 126.420 120.570 0.069 0.000 2.465 24 I HA 0.684 4.851 4.170 -0.005 0.000 0.291 24 I C -0.125 176.023 176.117 0.051 0.000 1.014 24 I CA -0.567 60.757 61.300 0.041 0.000 1.093 24 I CB 2.042 40.053 38.000 0.018 0.000 1.267 24 I HN 0.552 nan 8.210 nan 0.000 0.431 25 A N 5.871 128.715 122.820 0.039 0.000 2.371 25 A HA 0.806 5.123 4.320 -0.005 0.000 0.311 25 A C -0.976 176.619 177.584 0.018 0.000 1.068 25 A CA -0.505 51.554 52.037 0.038 0.000 0.744 25 A CB 1.611 20.638 19.000 0.045 0.000 1.239 25 A HN 0.735 nan 8.150 nan 0.000 0.435 26 Q N 0.857 120.665 119.800 0.014 0.000 2.397 26 Q HA 0.591 4.929 4.340 -0.005 0.000 0.275 26 Q C -1.434 174.564 176.000 -0.005 0.000 1.090 26 Q CA -0.502 55.304 55.803 0.006 0.000 0.809 26 Q CB 2.807 31.554 28.738 0.015 0.000 1.362 26 Q HN 0.725 nan 8.270 nan 0.000 0.431 27 I N 1.308 121.873 120.570 -0.008 0.000 2.354 27 I HA 0.296 4.463 4.170 -0.005 0.000 0.292 27 I C -0.244 175.913 176.117 0.066 0.000 0.989 27 I CA -0.303 61.003 61.300 0.010 0.000 1.188 27 I CB 1.384 39.356 38.000 -0.047 0.000 1.342 27 I HN 0.490 nan 8.210 nan 0.000 0.457 28 E N 8.315 128.561 120.200 0.077 0.000 2.176 28 E HA 0.438 4.785 4.350 -0.005 0.000 0.267 28 E C -2.558 174.093 176.600 0.085 0.000 0.893 28 E CA -2.236 54.202 56.400 0.065 0.000 0.761 28 E CB 1.930 31.633 29.700 0.005 0.000 1.133 28 E HN 0.207 nan 8.360 nan 0.000 0.409 29 P HA 0.086 nan 4.420 nan 0.000 0.268 29 P C -1.060 176.195 177.300 -0.075 0.000 1.204 29 P CA 0.015 63.051 63.100 -0.106 0.000 0.768 29 P CB 0.440 32.098 31.700 -0.070 0.000 0.842 30 N N 2.103 120.746 118.700 -0.095 0.000 2.600 30 N HA 0.018 4.755 4.740 -0.005 0.000 0.272 30 N C 0.380 175.947 175.510 0.095 0.000 1.095 30 N CA -0.267 52.826 53.050 0.072 0.000 0.993 30 N CB 1.181 39.835 38.487 0.278 0.000 1.603 30 N HN 0.128 nan 8.380 nan 0.000 0.526 31 Q N 0.818 120.639 119.800 0.034 0.000 2.291 31 Q HA 0.070 4.407 4.340 -0.005 0.000 0.205 31 Q C 0.780 176.775 176.000 -0.007 0.000 0.970 31 Q CA 1.051 56.851 55.803 -0.004 0.000 0.876 31 Q CB 0.158 28.885 28.738 -0.018 0.000 0.935 31 Q HN 0.540 nan 8.270 nan 0.000 0.455 32 S N -0.370 115.328 115.700 -0.002 0.000 2.562 32 S HA 0.035 4.502 4.470 -0.005 0.000 0.221 32 S C 0.046 174.525 174.600 -0.203 0.000 0.975 32 S CA 0.052 58.173 58.200 -0.130 0.000 0.918 32 S CB 0.016 63.082 63.200 -0.224 0.000 0.772 32 S HN 0.279 nan 8.310 nan 0.000 0.531 33 Y N 1.612 121.857 120.300 -0.092 0.000 2.335 33 Y HA 0.289 4.836 4.550 -0.004 0.000 0.323 33 Y C 1.455 177.234 175.900 -0.202 0.000 1.224 33 Y CA -0.755 57.275 58.100 -0.117 0.000 1.241 33 Y CB 0.676 39.097 38.460 -0.066 0.000 1.235 33 Y HN -0.180 nan 8.280 nan 0.000 0.492 34 K N 1.294 121.596 120.400 -0.164 0.000 2.034 34 K HA -0.184 4.133 4.320 -0.005 0.000 0.214 34 K C 0.292 176.534 176.600 -0.597 0.000 1.051 34 K CA 1.914 57.910 56.287 -0.485 0.000 0.931 34 K CB -0.185 31.850 32.500 -0.775 0.000 0.715 34 K HN 0.674 nan 8.250 nan 0.000 0.446 35 F N 0.944 120.762 119.950 -0.220 0.000 2.750 35 F HA 0.251 4.775 4.527 -0.005 0.000 0.297 35 F C 0.021 175.812 175.800 -0.015 0.000 1.138 35 F CA -0.630 57.236 58.000 -0.223 0.000 1.346 35 F CB 0.877 39.524 39.000 -0.588 0.000 0.965 35 F HN -0.066 nan 8.300 nan 0.000 0.514 36 K N -0.582 119.860 120.400 0.069 0.000 3.341 36 K HA -0.248 4.070 4.320 -0.005 0.000 0.305 36 K C -1.040 175.399 176.600 -0.269 0.000 1.270 36 K CA 0.867 57.129 56.287 -0.042 0.000 0.897 36 K CB -2.513 29.941 32.500 -0.076 0.000 1.264 36 K HN 0.545 nan 8.250 nan 0.000 0.468 37 H N -1.567 117.547 119.070 0.073 0.000 3.046 37 H HA 0.550 5.103 4.556 -0.005 0.000 0.361 37 H C -0.318 174.945 175.328 -0.109 0.000 1.235 37 H CA -0.999 55.081 56.048 0.053 0.000 1.146 37 H CB 1.635 31.547 29.762 0.251 0.000 1.859 37 H HN 0.068 nan 8.280 nan 0.000 0.548 38 R N 2.397 122.788 120.500 -0.181 0.000 2.740 38 R HA 0.483 4.820 4.340 -0.005 0.000 0.282 38 R C -1.630 174.650 176.300 -0.034 0.000 0.969 38 R CA -0.660 55.192 56.100 -0.414 0.000 0.918 38 R CB 1.175 30.819 30.300 -1.093 0.000 1.175 38 R HN 0.695 nan 8.270 nan 0.000 0.464 39 L N 2.933 124.183 121.223 0.045 0.000 2.307 39 L HA 0.487 4.825 4.340 -0.005 0.000 0.282 39 L C 0.244 177.130 176.870 0.028 0.000 1.051 39 L CA -0.564 54.297 54.840 0.034 0.000 0.804 39 L CB 1.305 43.390 42.059 0.044 0.000 1.197 39 L HN 0.555 nan 8.230 nan 0.000 0.431 40 K N 4.035 124.450 120.400 0.026 0.000 2.397 40 K HA 0.682 4.999 4.320 -0.005 0.000 0.253 40 K C -1.620 175.013 176.600 0.054 0.000 0.932 40 K CA -0.569 55.744 56.287 0.043 0.000 0.795 40 K CB 1.581 34.102 32.500 0.035 0.000 1.159 40 K HN 0.500 nan 8.250 nan 0.000 0.424 41 L N 2.949 124.217 121.223 0.075 0.000 2.362 41 L HA 0.542 4.879 4.340 -0.005 0.000 0.275 41 L C -0.861 176.069 176.870 0.100 0.000 0.998 41 L CA -0.764 54.130 54.840 0.089 0.000 0.820 41 L CB 2.397 44.521 42.059 0.108 0.000 1.270 41 L HN 0.675 nan 8.230 nan 0.000 0.415 42 T N 2.038 116.653 114.554 0.102 0.000 2.991 42 T HA 0.380 4.727 4.350 -0.005 0.000 0.303 42 T C -1.106 173.688 174.700 0.158 0.000 1.015 42 T CA -0.431 61.728 62.100 0.098 0.000 1.007 42 T CB 1.591 70.478 68.868 0.032 0.000 1.034 42 T HN 0.277 nan 8.240 nan 0.000 0.446 43 F N 4.016 123.992 119.950 0.043 0.000 2.415 43 F HA 0.715 5.239 4.527 -0.006 0.000 0.348 43 F C -0.038 175.784 175.800 0.037 0.000 1.119 43 F CA -0.654 57.396 58.000 0.083 0.000 1.069 43 F CB 0.748 39.857 39.000 0.181 0.000 1.124 43 F HN 0.447 nan 8.300 nan 0.000 0.472 44 K N 5.773 125.742 120.400 -0.717 0.000 2.464 44 K HA 0.719 5.036 4.320 -0.005 0.000 0.253 44 K C -2.415 173.835 176.600 -0.583 0.000 0.933 44 K CA -0.753 55.219 56.287 -0.525 0.000 0.801 44 K CB 2.275 34.618 32.500 -0.263 0.000 1.271 44 K HN 0.527 nan 8.250 nan 0.000 0.430 45 V N 2.654 122.392 119.914 -0.294 0.000 2.483 45 V HA 0.326 4.443 4.120 -0.005 0.000 0.297 45 V C -0.628 175.456 176.094 -0.016 0.000 1.027 45 V CA -0.735 61.491 62.300 -0.123 0.000 0.855 45 V CB 1.841 33.692 31.823 0.048 0.000 0.995 45 V HN 0.902 nan 8.190 nan 0.000 0.424 46 T N 4.476 119.009 114.554 -0.037 0.000 2.875 46 T HA 0.684 5.031 4.350 -0.005 0.000 0.284 46 T C -0.537 174.182 174.700 0.031 0.000 0.995 46 T CA -0.427 61.665 62.100 -0.014 0.000 1.060 46 T CB 1.570 70.410 68.868 -0.047 0.000 0.967 46 T HN 0.650 nan 8.240 nan 0.000 0.476 47 Q N 1.335 121.160 119.800 0.043 0.000 2.353 47 Q HA 0.329 4.666 4.340 -0.005 0.000 0.275 47 Q C -0.984 175.030 176.000 0.023 0.000 1.029 47 Q CA -0.739 55.091 55.803 0.045 0.000 0.848 47 Q CB 1.656 30.444 28.738 0.084 0.000 1.390 47 Q HN 0.594 nan 8.270 nan 0.000 0.401 48 K N 1.059 121.467 120.400 0.014 0.000 2.550 48 K HA -0.052 4.265 4.320 -0.005 0.000 0.280 48 K C 0.140 176.758 176.600 0.029 0.000 0.987 48 K CA 1.002 57.300 56.287 0.018 0.000 1.048 48 K CB 0.454 32.964 32.500 0.017 0.000 0.879 48 K HN 0.771 nan 8.250 nan 0.000 0.491 49 T N 3.197 117.774 114.554 0.038 0.000 2.849 49 T HA -0.207 4.140 4.350 -0.005 0.000 0.270 49 T C 1.586 176.332 174.700 0.077 0.000 1.066 49 T CA 1.462 63.594 62.100 0.054 0.000 1.130 49 T CB -0.108 68.791 68.868 0.051 0.000 0.864 49 T HN 0.704 nan 8.240 nan 0.000 0.481 50 Q N 0.837 120.684 119.800 0.078 0.000 2.197 50 Q HA -0.127 4.210 4.340 -0.005 0.000 0.207 50 Q C 1.508 177.614 176.000 0.177 0.000 0.984 50 Q CA 1.351 57.224 55.803 0.117 0.000 0.869 50 Q CB 0.035 28.830 28.738 0.095 0.000 0.906 50 Q HN 0.422 nan 8.270 nan 0.000 0.426 51 R N -0.360 120.186 120.500 0.076 0.000 2.633 51 R HA 0.178 4.515 4.340 -0.005 0.000 0.348 51 R C 1.421 177.594 176.300 -0.211 0.000 1.100 51 R CA -0.277 55.764 56.100 -0.098 0.000 1.068 51 R CB 0.243 30.428 30.300 -0.193 0.000 1.351 51 R HN 0.137 nan 8.270 nan 0.000 0.575 52 R N 1.595 122.102 120.500 0.011 0.000 2.170 52 R HA -0.155 4.183 4.340 -0.005 0.000 0.242 52 R C 1.573 177.909 176.300 0.060 0.000 1.145 52 R CA 1.643 57.770 56.100 0.044 0.000 0.984 52 R CB -0.058 30.303 30.300 0.102 0.000 0.869 52 R HN 0.508 nan 8.270 nan 0.000 0.455 53 W N -0.654 120.717 121.300 0.118 0.000 2.392 53 W HA -0.206 4.452 4.660 -0.005 0.000 0.279 53 W C 1.409 178.001 176.519 0.121 0.000 1.225 53 W CA 0.106 57.511 57.345 0.100 0.000 1.233 53 W CB -1.199 28.314 29.460 0.088 0.000 1.122 53 W HN 0.007 nan 8.180 nan 0.000 0.561 54 F N 1.891 121.343 119.950 -0.830 0.000 2.206 54 F HA -0.062 4.462 4.527 -0.005 0.000 0.298 54 F C 2.437 178.027 175.800 -0.350 0.000 1.090 54 F CA 1.711 59.180 58.000 -0.884 0.000 1.323 54 F CB -0.324 37.944 39.000 -1.219 0.000 1.028 54 F HN -0.292 nan 8.300 nan 0.000 0.492 55 L N -0.344 120.794 121.223 -0.141 0.000 2.056 55 L HA -0.192 4.145 4.340 -0.005 0.000 0.207 55 L C 1.996 178.851 176.870 -0.024 0.000 1.078 55 L CA 1.076 55.875 54.840 -0.068 0.000 0.749 55 L CB -0.833 41.263 42.059 0.062 0.000 0.901 55 L HN 0.047 nan 8.230 nan 0.000 0.433 56 D N 0.562 120.983 120.400 0.035 0.000 2.144 56 D HA -0.158 4.479 4.640 -0.005 0.000 0.199 56 D C 2.166 178.481 176.300 0.025 0.000 0.984 56 D CA 1.139 55.184 54.000 0.075 0.000 0.834 56 D CB -0.046 40.828 40.800 0.125 0.000 0.955 56 D HN 0.303 nan 8.370 nan 0.000 0.465 57 K N 0.103 120.493 120.400 -0.018 0.000 2.097 57 K HA -0.117 4.200 4.320 -0.005 0.000 0.206 57 K C 2.163 178.656 176.600 -0.178 0.000 1.049 57 K CA 0.421 56.661 56.287 -0.079 0.000 0.933 57 K CB -0.144 32.316 32.500 -0.066 0.000 0.717 57 K HN 0.032 nan 8.250 nan 0.000 0.442 58 L N 0.720 121.763 121.223 -0.300 0.000 2.013 58 L HA -0.225 4.112 4.340 -0.005 0.000 0.212 58 L C 2.269 178.980 176.870 -0.265 0.000 1.073 58 L CA 1.380 56.003 54.840 -0.362 0.000 0.753 58 L CB -0.585 41.104 42.059 -0.617 0.000 0.890 58 L HN -0.040 nan 8.230 nan 0.000 0.432 59 V N -0.266 119.594 119.914 -0.089 0.000 2.282 59 V HA -0.372 3.745 4.120 -0.005 0.000 0.249 59 V C 2.265 178.387 176.094 0.046 0.000 1.057 59 V CA 2.199 64.569 62.300 0.116 0.000 1.032 59 V CB -0.594 31.339 31.823 0.183 0.000 0.645 59 V HN 0.579 nan 8.190 nan 0.000 0.447 60 D N -0.445 119.955 120.400 -0.001 0.000 2.123 60 D HA -0.164 4.473 4.640 -0.005 0.000 0.200 60 D C 2.097 178.367 176.300 -0.050 0.000 0.976 60 D CA 1.514 55.509 54.000 -0.010 0.000 0.831 60 D CB -0.042 40.748 40.800 -0.016 0.000 0.974 60 D HN 0.579 nan 8.370 nan 0.000 0.469 61 E N -0.263 119.869 120.200 -0.114 0.000 2.072 61 E HA -0.057 4.290 4.350 -0.005 0.000 0.190 61 E C 2.312 178.841 176.600 -0.118 0.000 0.982 61 E CA 0.720 56.982 56.400 -0.230 0.000 0.803 61 E CB 0.011 29.483 29.700 -0.380 0.000 0.755 61 E HN 0.414 nan 8.360 nan 0.000 0.453 62 I N -0.183 120.359 120.570 -0.046 0.000 2.394 62 I HA -0.095 4.072 4.170 -0.005 0.000 0.251 62 I C 1.845 178.084 176.117 0.204 0.000 1.136 62 I CA 1.008 62.331 61.300 0.038 0.000 1.425 62 I CB -0.276 37.581 38.000 -0.239 0.000 1.079 62 I HN 0.355 nan 8.210 nan 0.000 0.425 63 G N 0.848 109.718 108.800 0.117 0.000 2.195 63 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.246 63 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.246 63 G C 0.121 175.098 174.900 0.128 0.000 0.984 63 G CA 0.185 45.356 45.100 0.117 0.000 0.633 63 G HN 0.345 nan 8.290 nan 0.000 0.525 64 V N -0.984 119.024 119.914 0.157 0.000 3.232 64 V HA 0.898 5.015 4.120 -0.005 0.000 0.303 64 V C 0.563 176.781 176.094 0.206 0.000 1.311 64 V CA 1.277 63.673 62.300 0.159 0.000 1.061 64 V CB 1.697 33.610 31.823 0.150 0.000 1.085 64 V HN 2.431 nan 8.190 nan 0.000 0.447 65 G N 2.022 110.912 108.800 0.150 0.000 2.685 65 G HA2 0.187 4.144 3.960 -0.005 0.000 0.387 65 G HA3 0.187 4.144 3.960 -0.005 0.000 0.387 65 G C -1.351 173.601 174.900 0.086 0.000 1.324 65 G CA 0.450 45.538 45.100 -0.021 0.000 0.878 65 G HN 2.436 nan 8.290 nan 0.000 0.527 66 Y N -3.981 116.179 120.300 -0.234 0.000 2.689 66 Y HA 0.757 5.305 4.550 -0.004 0.000 0.333 66 Y C -0.520 175.318 175.900 -0.104 0.000 1.208 66 Y CA -1.403 56.646 58.100 -0.084 0.000 1.055 66 Y CB 0.905 39.330 38.460 -0.058 0.000 1.304 66 Y HN 0.935 nan 8.280 nan 0.000 0.455 67 V N 1.884 121.881 119.914 0.139 0.000 2.495 67 V HA 0.659 4.776 4.120 -0.005 0.000 0.298 67 V C -0.536 175.656 176.094 0.163 0.000 1.031 67 V CA -0.491 61.856 62.300 0.078 0.000 0.871 67 V CB 1.444 33.339 31.823 0.120 0.000 0.988 67 V HN 0.844 nan 8.190 nan 0.000 0.432 68 S N 2.687 118.448 115.700 0.101 0.000 2.473 68 S HA 0.464 4.931 4.470 -0.005 0.000 0.307 68 S C -1.062 173.578 174.600 0.067 0.000 1.094 68 S CA -0.626 57.647 58.200 0.121 0.000 1.070 68 S CB 1.381 64.673 63.200 0.154 0.000 1.019 68 S HN 0.836 nan 8.310 nan 0.000 0.480 69 D N 2.861 123.301 120.400 0.066 0.000 2.317 69 D HA 0.396 5.033 4.640 -0.005 0.000 0.234 69 D C 0.157 176.481 176.300 0.041 0.000 1.112 69 D CA -0.254 53.776 54.000 0.051 0.000 0.840 69 D CB 1.440 42.273 40.800 0.054 0.000 1.078 69 D HN 0.387 nan 8.370 nan 0.000 0.486 70 S N 1.876 117.596 115.700 0.032 0.000 2.597 70 S HA 0.426 4.893 4.470 -0.005 0.000 0.224 70 S C 1.125 175.739 174.600 0.023 0.000 0.955 70 S CA 0.143 58.358 58.200 0.025 0.000 0.933 70 S CB 0.156 63.367 63.200 0.018 0.000 0.788 70 S HN 0.841 nan 8.310 nan 0.000 0.488 71 G N 1.751 110.567 108.800 0.027 0.000 3.597 71 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.256 71 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.256 71 G C 1.153 176.068 174.900 0.026 0.000 1.792 71 G CA 0.353 45.468 45.100 0.025 0.000 1.219 71 G HN 0.365 nan 8.290 nan 0.000 0.577 72 S N 0.234 115.946 115.700 0.021 0.000 2.368 72 S HA 0.205 4.672 4.470 -0.005 0.000 0.225 72 S C 1.312 175.925 174.600 0.021 0.000 1.030 72 S CA 2.842 61.054 58.200 0.019 0.000 0.999 72 S CB -0.626 62.582 63.200 0.013 0.000 0.844 72 S HN 2.052 nan 8.310 nan 0.000 0.459 73 V N -1.368 118.557 119.914 0.018 0.000 3.001 73 V HA 0.859 4.977 4.120 -0.005 0.000 0.314 73 V C -0.625 175.483 176.094 0.022 0.000 1.099 73 V CA -0.726 61.584 62.300 0.018 0.000 0.989 73 V CB 1.975 33.802 31.823 0.007 0.000 1.040 73 V HN 0.140 nan 8.190 nan 0.000 0.434 74 S N 2.254 117.970 115.700 0.026 0.000 2.607 74 S HA 0.699 5.166 4.470 -0.005 0.000 0.303 74 S C -0.761 173.851 174.600 0.021 0.000 1.086 74 S CA -0.664 57.555 58.200 0.032 0.000 0.995 74 S CB 1.424 64.653 63.200 0.047 0.000 1.084 74 S HN 0.955 nan 8.310 nan 0.000 0.507 75 N N 0.582 119.286 118.700 0.006 0.000 2.352 75 N HA 0.302 5.039 4.740 -0.005 0.000 0.291 75 N C -1.692 173.785 175.510 -0.054 0.000 1.040 75 N CA -0.572 52.460 53.050 -0.030 0.000 0.864 75 N CB 1.243 39.684 38.487 -0.077 0.000 1.440 75 N HN 0.626 nan 8.380 nan 0.000 0.483 76 Y N 2.950 123.169 120.300 -0.134 0.000 2.442 76 Y HA 0.439 4.986 4.550 -0.005 0.000 0.330 76 Y C -0.730 174.992 175.900 -0.296 0.000 1.129 76 Y CA 0.153 58.136 58.100 -0.195 0.000 1.365 76 Y CB 0.323 38.705 38.460 -0.129 0.000 1.233 76 Y HN 0.440 nan 8.280 nan 0.000 0.529 77 I N 7.498 127.297 120.570 -1.286 0.000 2.498 77 I HA 0.300 4.467 4.170 -0.005 0.000 0.290 77 I C -1.574 173.901 176.117 -1.070 0.000 1.032 77 I CA -0.986 59.708 61.300 -1.009 0.000 1.073 77 I CB 1.910 39.353 38.000 -0.929 0.000 1.251 77 I HN 0.514 nan 8.210 nan 0.000 0.426 78 L N 5.304 126.262 121.223 -0.442 0.000 2.406 78 L HA 0.517 4.854 4.340 -0.005 0.000 0.272 78 L C -0.081 176.815 176.870 0.042 0.000 0.980 78 L CA 0.635 55.397 54.840 -0.130 0.000 0.831 78 L CB 1.915 44.035 42.059 0.102 0.000 1.253 78 L HN 0.575 nan 8.230 nan 0.000 0.406 79 S N 1.730 117.468 115.700 0.064 0.000 2.663 79 S HA 0.289 4.756 4.470 -0.005 0.000 0.247 79 S C 0.016 174.688 174.600 0.121 0.000 1.074 79 S CA -0.145 58.117 58.200 0.102 0.000 0.955 79 S CB 0.229 63.490 63.200 0.102 0.000 0.901 79 S HN 0.724 nan 8.310 nan 0.000 0.505 80 E N 2.155 122.428 120.200 0.122 0.000 2.480 80 E HA 0.015 4.362 4.350 -0.005 0.000 0.258 80 E C 0.783 177.462 176.600 0.131 0.000 0.984 80 E CA -0.104 56.367 56.400 0.119 0.000 0.930 80 E CB 0.448 30.217 29.700 0.115 0.000 0.936 80 E HN 0.254 nan 8.360 nan 0.000 0.466 81 I N 3.693 124.338 120.570 0.125 0.000 2.127 81 I HA -0.315 3.852 4.170 -0.005 0.000 0.241 81 I C 2.414 178.627 176.117 0.160 0.000 1.075 81 I CA 1.664 63.048 61.300 0.140 0.000 1.334 81 I CB -0.815 37.258 38.000 0.122 0.000 1.040 81 I HN 0.627 nan 8.210 nan 0.000 0.405 82 K N 1.325 121.803 120.400 0.130 0.000 2.025 82 K HA -0.140 4.177 4.320 -0.005 0.000 0.207 82 K C -0.545 176.161 176.600 0.177 0.000 1.049 82 K CA 1.491 57.855 56.287 0.129 0.000 0.933 82 K CB -1.071 31.477 32.500 0.081 0.000 0.714 82 K HN 0.158 nan 8.250 nan 0.000 0.438 83 P HA -0.143 nan 4.420 nan 0.000 0.218 83 P C 1.450 178.900 177.300 0.250 0.000 1.148 83 P CA 0.790 64.012 63.100 0.202 0.000 0.822 83 P CB -0.029 31.774 31.700 0.170 0.000 0.784 84 L N -0.949 120.410 121.223 0.226 0.000 2.027 84 L HA -0.160 4.177 4.340 -0.005 0.000 0.206 84 L C 2.459 179.469 176.870 0.233 0.000 1.074 84 L CA 1.930 56.914 54.840 0.239 0.000 0.745 84 L CB -1.524 40.658 42.059 0.204 0.000 0.898 84 L HN 0.049 nan 8.230 nan 0.000 0.433 85 H N -0.485 118.668 119.070 0.139 0.000 2.319 85 H HA -0.208 4.346 4.556 -0.004 0.000 0.299 85 H C 2.051 177.442 175.328 0.105 0.000 1.092 85 H CA 2.092 58.201 56.048 0.102 0.000 1.302 85 H CB -0.046 29.767 29.762 0.085 0.000 1.373 85 H HN 0.492 nan 8.280 nan 0.000 0.497 86 N N -0.013 118.877 118.700 0.316 0.000 2.120 86 N HA -0.175 4.562 4.740 -0.005 0.000 0.188 86 N C 1.983 177.650 175.510 0.261 0.000 1.024 86 N CA 1.390 54.603 53.050 0.273 0.000 0.852 86 N CB -0.623 38.023 38.487 0.264 0.000 1.003 86 N HN 0.259 nan 8.380 nan 0.000 0.424 87 F N 0.910 120.947 119.950 0.146 0.000 2.084 87 F HA 0.030 4.554 4.527 -0.005 0.000 0.296 87 F C 1.845 177.596 175.800 -0.082 0.000 1.111 87 F CA 1.280 59.320 58.000 0.066 0.000 1.224 87 F CB -0.487 38.476 39.000 -0.061 0.000 0.991 87 F HN 0.053 nan 8.300 nan 0.000 0.471 88 L N -0.458 120.594 121.223 -0.285 0.000 2.141 88 L HA -0.200 4.137 4.340 -0.005 0.000 0.209 88 L C 2.316 178.977 176.870 -0.349 0.000 1.094 88 L CA 1.533 56.117 54.840 -0.426 0.000 0.763 88 L CB -1.168 40.760 42.059 -0.219 0.000 0.908 88 L HN 0.188 nan 8.230 nan 0.000 0.437 89 T N -0.654 113.737 114.554 -0.270 0.000 2.684 89 T HA -0.257 4.090 4.350 -0.005 0.000 0.267 89 T C 1.901 176.500 174.700 -0.170 0.000 1.036 89 T CA 1.501 63.471 62.100 -0.216 0.000 1.148 89 T CB -0.131 68.653 68.868 -0.139 0.000 0.863 89 T HN 0.419 nan 8.240 nan 0.000 0.436 90 Q N -0.256 119.469 119.800 -0.124 0.000 2.187 90 Q HA 0.097 4.434 4.340 -0.005 0.000 0.199 90 Q C 2.260 178.188 176.000 -0.120 0.000 0.957 90 Q CA 0.669 56.445 55.803 -0.045 0.000 0.857 90 Q CB -0.161 28.671 28.738 0.156 0.000 0.929 90 Q HN 0.310 nan 8.270 nan 0.000 0.453 91 L N 0.946 121.957 121.223 -0.353 0.000 2.072 91 L HA -0.167 4.171 4.340 -0.005 0.000 0.205 91 L C 2.448 179.180 176.870 -0.231 0.000 1.079 91 L CA 1.571 56.203 54.840 -0.346 0.000 0.752 91 L CB -0.480 41.118 42.059 -0.769 0.000 0.906 91 L HN 0.176 nan 8.230 nan 0.000 0.436 92 Q N 0.269 119.896 119.800 -0.288 0.000 2.133 92 Q HA -0.215 4.122 4.340 -0.005 0.000 0.208 92 Q C -0.525 175.303 176.000 -0.285 0.000 0.991 92 Q CA 2.570 58.227 55.803 -0.243 0.000 0.867 92 Q CB -1.525 27.076 28.738 -0.228 0.000 0.911 92 Q HN 0.338 nan 8.270 nan 0.000 0.417 93 P HA -0.099 nan 4.420 nan 0.000 0.221 93 P C 0.421 177.345 177.300 -0.627 0.000 1.145 93 P CA 1.129 63.861 63.100 -0.613 0.000 0.795 93 P CB -0.253 30.878 31.700 -0.949 0.000 0.775 94 F N -2.212 117.681 119.950 -0.094 0.000 2.721 94 F HA 0.195 4.719 4.527 -0.007 0.000 0.301 94 F C 1.175 176.925 175.800 -0.083 0.000 1.096 94 F CA -0.407 57.544 58.000 -0.082 0.000 1.308 94 F CB -0.667 38.281 39.000 -0.087 0.000 1.086 94 F HN -0.232 nan 8.300 nan 0.000 0.587 95 L N 0.977 122.206 121.223 0.010 0.000 2.397 95 L HA 0.169 4.506 4.340 -0.005 0.000 0.271 95 L C 1.138 177.995 176.870 -0.022 0.000 1.148 95 L CA 0.161 54.995 54.840 -0.011 0.000 0.825 95 L CB 1.110 43.143 42.059 -0.044 0.000 1.117 95 L HN 0.090 nan 8.230 nan 0.000 0.456 96 K N 2.222 122.612 120.400 -0.017 0.000 2.424 96 K HA 0.224 4.541 4.320 -0.005 0.000 0.198 96 K C 1.410 177.993 176.600 -0.029 0.000 1.190 96 K CA 0.216 56.490 56.287 -0.023 0.000 0.935 96 K CB 0.542 33.033 32.500 -0.016 0.000 1.087 96 K HN 0.495 nan 8.250 nan 0.000 0.524 97 L N 0.572 121.778 121.223 -0.028 0.000 2.357 97 L HA 0.112 4.449 4.340 -0.005 0.000 0.211 97 L C 1.151 178.006 176.870 -0.026 0.000 1.075 97 L CA 0.780 55.602 54.840 -0.030 0.000 0.830 97 L CB 0.227 42.266 42.059 -0.035 0.000 0.996 97 L HN -0.016 nan 8.230 nan 0.000 0.467 98 K N -0.470 119.917 120.400 -0.020 0.000 2.478 98 K HA 0.087 4.404 4.320 -0.005 0.000 0.205 98 K C 1.327 177.914 176.600 -0.022 0.000 1.033 98 K CA -0.148 56.133 56.287 -0.010 0.000 1.091 98 K CB 0.728 33.239 32.500 0.017 0.000 0.844 98 K HN 0.112 nan 8.250 nan 0.000 0.507 99 Q N 1.857 121.633 119.800 -0.041 0.000 2.096 99 Q HA -0.164 4.173 4.340 -0.005 0.000 0.204 99 Q C 1.370 177.330 176.000 -0.067 0.000 0.982 99 Q CA 1.639 57.404 55.803 -0.065 0.000 0.850 99 Q CB 0.235 28.928 28.738 -0.075 0.000 0.901 99 Q HN 0.203 nan 8.270 nan 0.000 0.422 100 K N -0.250 120.116 120.400 -0.056 0.000 2.057 100 K HA -0.175 4.142 4.320 -0.005 0.000 0.206 100 K C 2.186 178.755 176.600 -0.052 0.000 1.050 100 K CA 1.492 57.742 56.287 -0.061 0.000 0.935 100 K CB 0.054 32.522 32.500 -0.054 0.000 0.715 100 K HN 0.173 nan 8.250 nan 0.000 0.439 101 Q N 0.346 120.129 119.800 -0.029 0.000 2.084 101 Q HA -0.124 4.213 4.340 -0.005 0.000 0.202 101 Q C 2.058 178.053 176.000 -0.008 0.000 0.978 101 Q CA 1.832 57.631 55.803 -0.007 0.000 0.844 101 Q CB -0.287 28.460 28.738 0.015 0.000 0.898 101 Q HN 0.341 nan 8.270 nan 0.000 0.426 102 A N 1.060 123.868 122.820 -0.021 0.000 1.883 102 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 102 A C 1.839 179.378 177.584 -0.074 0.000 1.186 102 A CA 1.803 53.815 52.037 -0.042 0.000 0.624 102 A CB -0.616 18.335 19.000 -0.083 0.000 0.822 102 A HN 0.320 nan 8.150 nan 0.000 0.444 103 N N -0.097 118.548 118.700 -0.092 0.000 2.188 103 N HA -0.051 4.686 4.740 -0.005 0.000 0.184 103 N C 1.672 177.115 175.510 -0.112 0.000 1.018 103 N CA 1.161 54.142 53.050 -0.115 0.000 0.858 103 N CB -0.432 37.980 38.487 -0.125 0.000 0.989 103 N HN 0.500 nan 8.380 nan 0.000 0.426 104 L N 0.391 121.557 121.223 -0.094 0.000 2.046 104 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 104 L C 2.276 179.144 176.870 -0.004 0.000 1.077 104 L CA 0.706 55.494 54.840 -0.086 0.000 0.747 104 L CB -0.447 41.587 42.059 -0.043 0.000 0.896 104 L HN -0.058 nan 8.230 nan 0.000 0.432 105 V N 0.113 120.037 119.914 0.016 0.000 2.287 105 V HA -0.321 3.796 4.120 -0.005 0.000 0.248 105 V C 2.419 178.550 176.094 0.062 0.000 1.053 105 V CA 1.853 64.188 62.300 0.058 0.000 1.027 105 V CB -0.442 31.420 31.823 0.065 0.000 0.646 105 V HN 0.341 nan 8.190 nan 0.000 0.447 106 L N -0.208 121.010 121.223 -0.008 0.000 2.013 106 L HA -0.269 4.069 4.340 -0.005 0.000 0.212 106 L C 2.629 179.547 176.870 0.081 0.000 1.073 106 L CA 2.226 57.058 54.840 -0.014 0.000 0.753 106 L CB -0.720 41.245 42.059 -0.156 0.000 0.890 106 L HN 0.335 nan 8.230 nan 0.000 0.432 107 K N 0.739 121.140 120.400 0.001 0.000 2.057 107 K HA -0.184 4.133 4.320 -0.005 0.000 0.207 107 K C 2.102 178.807 176.600 0.176 0.000 1.049 107 K CA 1.407 57.678 56.287 -0.026 0.000 0.931 107 K CB -0.083 32.231 32.500 -0.309 0.000 0.714 107 K HN 0.237 nan 8.250 nan 0.000 0.440 108 I N 0.943 121.665 120.570 0.252 0.000 2.179 108 I HA -0.296 3.871 4.170 -0.005 0.000 0.242 108 I C 2.289 178.555 176.117 0.249 0.000 1.088 108 I CA 1.124 62.646 61.300 0.371 0.000 1.357 108 I CB -0.193 37.973 38.000 0.277 0.000 1.051 108 I HN 0.175 nan 8.210 nan 0.000 0.409 109 I N 0.698 121.394 120.570 0.211 0.000 2.163 109 I HA -0.321 3.847 4.170 -0.005 0.000 0.243 109 I C 2.408 178.628 176.117 0.172 0.000 1.085 109 I CA 1.654 63.073 61.300 0.199 0.000 1.347 109 I CB -0.358 37.800 38.000 0.263 0.000 1.044 109 I HN 0.224 nan 8.210 nan 0.000 0.408 110 E N 0.133 120.445 120.200 0.186 0.000 2.160 110 E HA -0.241 4.106 4.350 -0.005 0.000 0.195 110 E C 1.825 178.509 176.600 0.141 0.000 0.991 110 E CA 0.906 57.385 56.400 0.132 0.000 0.810 110 E CB 0.041 29.822 29.700 0.134 0.000 0.742 110 E HN 0.416 nan 8.360 nan 0.000 0.466 111 Q N -0.193 119.728 119.800 0.202 0.000 2.360 111 Q HA 0.084 4.421 4.340 -0.005 0.000 0.202 111 Q C 1.911 177.995 176.000 0.139 0.000 0.915 111 Q CA 0.179 56.097 55.803 0.192 0.000 0.943 111 Q CB 0.311 29.226 28.738 0.294 0.000 1.064 111 Q HN 0.387 nan 8.270 nan 0.000 0.511 112 L N 0.745 122.050 121.223 0.137 0.000 2.012 112 L HA -0.173 4.164 4.340 -0.005 0.000 0.210 112 L C -0.542 176.405 176.870 0.129 0.000 1.073 112 L CA 1.472 56.392 54.840 0.134 0.000 0.748 112 L CB -1.743 40.395 42.059 0.132 0.000 0.891 112 L HN 0.137 nan 8.230 nan 0.000 0.431 113 P HA -0.213 nan 4.420 nan 0.000 0.214 113 P C 1.899 179.261 177.300 0.102 0.000 1.163 113 P CA 2.047 65.203 63.100 0.093 0.000 0.889 113 P CB -0.063 31.679 31.700 0.071 0.000 0.790 114 S N -0.784 114.975 115.700 0.098 0.000 2.447 114 S HA -0.065 4.402 4.470 -0.005 0.000 0.233 114 S C 1.991 176.659 174.600 0.114 0.000 1.006 114 S CA 1.042 59.298 58.200 0.094 0.000 0.957 114 S CB -1.174 62.074 63.200 0.080 0.000 0.773 114 S HN 0.091 nan 8.310 nan 0.000 0.507 115 A N 2.086 124.987 122.820 0.134 0.000 2.015 115 A HA 0.037 4.354 4.320 -0.005 0.000 0.219 115 A C 2.098 179.883 177.584 0.334 0.000 1.163 115 A CA 1.059 53.212 52.037 0.193 0.000 0.646 115 A CB -0.334 18.780 19.000 0.190 0.000 0.806 115 A HN 0.515 nan 8.150 nan 0.000 0.448 116 K N 0.215 120.780 120.400 0.275 0.000 2.487 116 K HA 0.020 4.337 4.320 -0.005 0.000 0.192 116 K C 0.639 177.389 176.600 0.251 0.000 1.027 116 K CA 0.620 57.068 56.287 0.268 0.000 1.054 116 K CB 0.099 32.687 32.500 0.145 0.000 0.824 116 K HN 0.671 nan 8.250 nan 0.000 0.510 117 E N 0.466 120.812 120.200 0.243 0.000 2.489 117 E HA 0.026 4.373 4.350 -0.005 0.000 0.204 117 E C -0.064 176.681 176.600 0.242 0.000 1.006 117 E CA -0.087 56.424 56.400 0.185 0.000 0.936 117 E CB 0.764 30.531 29.700 0.111 0.000 1.002 117 E HN 0.017 nan 8.360 nan 0.000 0.488 118 S N 0.551 116.429 115.700 0.297 0.000 2.562 118 S HA 0.206 4.673 4.470 -0.005 0.000 0.274 118 S C -2.474 172.025 174.600 -0.168 0.000 1.160 118 S CA -1.290 56.996 58.200 0.144 0.000 0.933 118 S CB 1.664 64.897 63.200 0.056 0.000 1.100 118 S HN -0.244 nan 8.310 nan 0.000 0.468 119 P HA 0.036 nan 4.420 nan 0.000 0.222 119 P C 0.686 177.758 177.300 -0.380 0.000 1.153 119 P CA 0.853 63.413 63.100 -0.899 0.000 0.798 119 P CB 0.117 31.511 31.700 -0.510 0.000 0.796 120 D N 0.286 120.565 120.400 -0.202 0.000 2.117 120 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 120 D C 1.942 178.149 176.300 -0.156 0.000 0.982 120 D CA 1.212 55.128 54.000 -0.141 0.000 0.828 120 D CB -0.071 40.680 40.800 -0.081 0.000 0.967 120 D HN 0.071 nan 8.370 nan 0.000 0.464 121 K N 0.820 121.142 120.400 -0.131 0.000 2.057 121 K HA -0.119 4.198 4.320 -0.005 0.000 0.206 121 K C 1.943 178.432 176.600 -0.184 0.000 1.050 121 K CA 0.699 56.908 56.287 -0.131 0.000 0.935 121 K CB -0.988 31.485 32.500 -0.045 0.000 0.715 121 K HN 0.063 nan 8.250 nan 0.000 0.439 122 F N 0.917 120.668 119.950 -0.331 0.000 2.095 122 F HA -0.123 4.401 4.527 -0.004 0.000 0.298 122 F C 1.833 177.424 175.800 -0.349 0.000 1.104 122 F CA 1.422 59.223 58.000 -0.331 0.000 1.232 122 F CB -0.292 38.425 39.000 -0.471 0.000 0.987 122 F HN 0.018 nan 8.300 nan 0.000 0.475 123 L N 0.146 121.192 121.223 -0.295 0.000 2.042 123 L HA -0.266 4.071 4.340 -0.005 0.000 0.210 123 L C 2.567 179.173 176.870 -0.439 0.000 1.076 123 L CA 2.159 56.792 54.840 -0.345 0.000 0.749 123 L CB -0.670 41.261 42.059 -0.213 0.000 0.893 123 L HN 0.306 nan 8.230 nan 0.000 0.432 124 E N -0.438 119.495 120.200 -0.445 0.000 2.077 124 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 124 E C 2.152 178.134 176.600 -1.029 0.000 0.989 124 E CA 1.512 57.579 56.400 -0.554 0.000 0.800 124 E CB 0.133 29.566 29.700 -0.446 0.000 0.746 124 E HN 0.296 nan 8.360 nan 0.000 0.452 125 V N 0.659 119.940 119.914 -1.056 0.000 2.407 125 V HA -0.317 3.800 4.120 -0.005 0.000 0.248 125 V C 2.529 178.183 176.094 -0.734 0.000 1.055 125 V CA 1.574 63.177 62.300 -1.161 0.000 1.049 125 V CB -0.503 30.894 31.823 -0.710 0.000 0.662 125 V HN 0.539 nan 8.190 nan 0.000 0.455 126 C N 0.721 119.611 119.300 -0.683 0.000 2.411 126 C HA -0.175 4.282 4.460 -0.005 0.000 0.279 126 C C 3.146 177.950 174.990 -0.310 0.000 1.288 126 C CA 1.784 60.505 59.018 -0.495 0.000 1.764 126 C CB -1.389 26.027 27.740 -0.540 0.000 1.974 126 C HN 0.803 nan 8.230 nan 0.000 0.498 127 T N -2.021 112.329 114.554 -0.339 0.000 2.867 127 T HA -0.156 4.191 4.350 -0.005 0.000 0.268 127 T C 1.475 176.205 174.700 0.050 0.000 1.057 127 T CA 1.214 63.226 62.100 -0.147 0.000 1.136 127 T CB -0.367 68.435 68.868 -0.110 0.000 0.874 127 T HN 0.592 nan 8.240 nan 0.000 0.466 128 W N 1.300 122.545 121.300 -0.092 0.000 2.374 128 W HA 0.134 4.792 4.660 -0.004 0.000 0.288 128 W C 2.378 178.858 176.519 -0.065 0.000 1.218 128 W CA -0.668 56.636 57.345 -0.069 0.000 1.245 128 W CB -1.460 27.963 29.460 -0.060 0.000 1.126 128 W HN 0.183 nan 8.180 nan 0.000 0.545 129 V N 0.906 120.879 119.914 0.098 0.000 2.307 129 V HA -0.278 3.840 4.120 -0.005 0.000 0.245 129 V C 2.088 178.193 176.094 0.018 0.000 1.045 129 V CA 2.273 64.591 62.300 0.029 0.000 1.024 129 V CB -0.889 30.902 31.823 -0.052 0.000 0.651 129 V HN -0.040 nan 8.190 nan 0.000 0.449 130 D N -0.164 120.234 120.400 -0.003 0.000 2.116 130 D HA -0.230 4.408 4.640 -0.005 0.000 0.193 130 D C 2.300 178.613 176.300 0.021 0.000 0.998 130 D CA 1.457 55.456 54.000 -0.002 0.000 0.836 130 D CB -0.332 40.461 40.800 -0.012 0.000 0.951 130 D HN 0.534 nan 8.370 nan 0.000 0.449 131 Q N -0.058 119.772 119.800 0.050 0.000 2.096 131 Q HA -0.129 4.208 4.340 -0.005 0.000 0.204 131 Q C 2.513 178.529 176.000 0.027 0.000 0.982 131 Q CA 0.888 56.717 55.803 0.044 0.000 0.850 131 Q CB -0.121 28.656 28.738 0.065 0.000 0.901 131 Q HN 0.372 nan 8.270 nan 0.000 0.422 132 I N 0.526 121.118 120.570 0.037 0.000 2.179 132 I HA -0.292 3.875 4.170 -0.005 0.000 0.242 132 I C 2.456 178.581 176.117 0.014 0.000 1.088 132 I CA 0.995 62.310 61.300 0.025 0.000 1.357 132 I CB -0.456 37.567 38.000 0.037 0.000 1.051 132 I HN 0.173 nan 8.210 nan 0.000 0.409 133 A N 0.775 123.602 122.820 0.012 0.000 1.908 133 A HA -0.227 4.090 4.320 -0.005 0.000 0.218 133 A C 2.538 180.122 177.584 0.000 0.000 1.181 133 A CA 2.069 54.109 52.037 0.004 0.000 0.627 133 A CB -0.932 18.068 19.000 0.000 0.000 0.818 133 A HN 0.452 nan 8.150 nan 0.000 0.445 134 A N -0.459 122.362 122.820 0.001 0.000 1.933 134 A HA -0.025 4.292 4.320 -0.005 0.000 0.218 134 A C 2.159 179.740 177.584 -0.006 0.000 1.175 134 A CA 1.520 53.555 52.037 -0.003 0.000 0.628 134 A CB -0.567 18.433 19.000 -0.001 0.000 0.814 134 A HN 0.481 nan 8.150 nan 0.000 0.444 135 L N -0.126 121.094 121.223 -0.005 0.000 2.056 135 L HA -0.111 4.226 4.340 -0.005 0.000 0.207 135 L C 0.701 177.564 176.870 -0.011 0.000 1.078 135 L CA 0.264 55.099 54.840 -0.010 0.000 0.749 135 L CB -0.728 41.324 42.059 -0.011 0.000 0.901 135 L HN 0.309 nan 8.230 nan 0.000 0.433 136 N N 0.508 119.203 118.700 -0.008 0.000 2.297 136 N HA -0.040 4.697 4.740 -0.005 0.000 0.232 136 N C -0.215 175.287 175.510 -0.014 0.000 1.311 136 N CA 0.161 53.205 53.050 -0.011 0.000 0.897 136 N CB 0.132 38.615 38.487 -0.007 0.000 1.137 136 N HN -0.007 nan 8.380 nan 0.000 0.449 137 D N -0.188 120.201 120.400 -0.018 0.000 2.713 137 D HA -0.006 4.632 4.640 -0.005 0.000 0.229 137 D C -0.024 176.266 176.300 -0.016 0.000 1.136 137 D CA 0.161 54.150 54.000 -0.018 0.000 1.010 137 D CB -0.445 40.341 40.800 -0.023 0.000 1.084 137 D HN 0.212 nan 8.370 nan 0.000 0.495 138 S N 0.882 116.575 115.700 -0.012 0.000 2.549 138 S HA 0.123 4.590 4.470 -0.005 0.000 0.279 138 S C 1.006 175.601 174.600 -0.009 0.000 1.321 138 S CA 0.041 58.235 58.200 -0.010 0.000 1.054 138 S CB 0.782 63.978 63.200 -0.007 0.000 0.899 138 S HN 0.269 nan 8.310 nan 0.000 0.497 139 K N 1.598 121.993 120.400 -0.009 0.000 2.562 139 K HA 0.094 4.411 4.320 -0.005 0.000 0.218 139 K C 0.518 177.115 176.600 -0.005 0.000 1.374 139 K CA 0.363 56.646 56.287 -0.008 0.000 0.996 139 K CB 0.830 33.325 32.500 -0.010 0.000 1.127 139 K HN 0.718 nan 8.250 nan 0.000 0.603 140 T N -1.461 113.090 114.554 -0.004 0.000 3.393 140 T HA 0.262 4.609 4.350 -0.005 0.000 0.298 140 T C -0.015 174.686 174.700 0.001 0.000 1.004 140 T CA -0.557 61.542 62.100 -0.001 0.000 0.956 140 T CB 0.173 69.040 68.868 -0.001 0.000 1.182 140 T HN -0.069 nan 8.240 nan 0.000 0.497 141 R N 1.228 121.728 120.500 0.000 0.000 2.543 141 R HA 0.394 4.731 4.340 -0.005 0.000 0.277 141 R C 0.758 177.061 176.300 0.005 0.000 1.074 141 R CA -0.143 55.959 56.100 0.002 0.000 1.076 141 R CB 0.573 30.872 30.300 -0.002 0.000 0.993 141 R HN 0.189 nan 8.270 nan 0.000 0.459 142 K N 1.059 121.464 120.400 0.009 0.000 2.354 142 K HA 0.118 4.435 4.320 -0.005 0.000 0.210 142 K C -0.103 176.508 176.600 0.017 0.000 1.184 142 K CA 0.404 56.699 56.287 0.014 0.000 0.880 142 K CB 0.632 33.144 32.500 0.021 0.000 1.328 142 K HN 0.508 nan 8.250 nan 0.000 0.466 143 T N 2.833 117.400 114.554 0.023 0.000 2.743 143 T HA 0.195 4.542 4.350 -0.005 0.000 0.293 143 T C 0.130 174.825 174.700 -0.008 0.000 0.945 143 T CA -0.272 61.845 62.100 0.028 0.000 1.030 143 T CB 1.274 70.183 68.868 0.069 0.000 0.912 143 T HN 0.319 nan 8.240 nan 0.000 0.483 144 T N -1.207 113.329 114.554 -0.030 0.000 2.858 144 T HA 0.446 4.793 4.350 -0.005 0.000 0.285 144 T C 1.683 176.320 174.700 -0.105 0.000 1.052 144 T CA -0.235 61.830 62.100 -0.058 0.000 1.009 144 T CB 1.269 70.113 68.868 -0.040 0.000 1.241 144 T HN 0.347 nan 8.240 nan 0.000 0.542 145 S N -0.272 115.354 115.700 -0.124 0.000 2.442 145 S HA -0.111 4.356 4.470 -0.005 0.000 0.236 145 S C 1.446 175.969 174.600 -0.127 0.000 1.007 145 S CA 0.787 58.887 58.200 -0.167 0.000 0.965 145 S CB -0.639 62.459 63.200 -0.171 0.000 0.773 145 S HN 0.686 nan 8.310 nan 0.000 0.504 146 E N 1.390 121.541 120.200 -0.082 0.000 2.158 146 E HA -0.030 4.317 4.350 -0.005 0.000 0.191 146 E C 2.177 178.753 176.600 -0.040 0.000 0.982 146 E CA 1.333 57.701 56.400 -0.054 0.000 0.823 146 E CB -0.862 28.817 29.700 -0.035 0.000 0.766 146 E HN 0.674 nan 8.360 nan 0.000 0.468 147 T N 1.447 115.979 114.554 -0.038 0.000 2.665 147 T HA -0.144 4.203 4.350 -0.005 0.000 0.268 147 T C 2.200 176.888 174.700 -0.021 0.000 1.035 147 T CA 1.597 63.696 62.100 -0.002 0.000 1.151 147 T CB -0.432 68.452 68.868 0.027 0.000 0.862 147 T HN -0.021 nan 8.240 nan 0.000 0.438 148 V N 1.394 121.206 119.914 -0.169 0.000 2.295 148 V HA -0.186 3.931 4.120 -0.005 0.000 0.246 148 V C 2.559 178.620 176.094 -0.056 0.000 1.049 148 V CA 1.788 63.941 62.300 -0.246 0.000 1.024 148 V CB -0.695 30.928 31.823 -0.333 0.000 0.648 148 V HN 0.357 nan 8.190 nan 0.000 0.447 149 R N 0.581 121.043 120.500 -0.064 0.000 2.267 149 R HA -0.211 4.126 4.340 -0.005 0.000 0.259 149 R C 1.503 177.806 176.300 0.005 0.000 1.192 149 R CA 1.306 57.386 56.100 -0.032 0.000 1.013 149 R CB -0.412 29.862 30.300 -0.043 0.000 0.877 149 R HN 0.538 nan 8.270 nan 0.000 0.474 150 A N 0.494 123.332 122.820 0.031 0.000 2.810 150 A HA 0.091 4.408 4.320 -0.005 0.000 0.247 150 A C 1.329 178.972 177.584 0.099 0.000 1.576 150 A CA 0.321 52.394 52.037 0.060 0.000 1.294 150 A CB -0.405 18.633 19.000 0.063 0.000 0.976 150 A HN 0.273 nan 8.150 nan 0.000 0.631 151 V N -3.484 116.484 119.914 0.089 0.000 3.461 151 V HA 0.045 4.162 4.120 -0.005 0.000 0.267 151 V C 0.933 177.062 176.094 0.058 0.000 1.186 151 V CA 0.216 62.574 62.300 0.096 0.000 1.154 151 V CB -0.874 30.992 31.823 0.071 0.000 0.802 151 V HN 0.336 nan 8.190 nan 0.000 0.474 152 L N 2.909 124.155 121.223 0.039 0.000 3.168 152 L HA 0.292 4.630 4.340 -0.005 0.000 0.253 152 L C 0.063 176.954 176.870 0.035 0.000 1.384 152 L CA 0.516 55.373 54.840 0.028 0.000 1.131 152 L CB -2.292 39.777 42.059 0.016 0.000 1.552 152 L HN 0.574 nan 8.230 nan 0.000 0.431 153 D N 0.000 120.427 120.400 0.045 0.000 6.856 153 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 153 D CA 0.000 54.024 54.000 0.040 0.000 0.868 153 D CB 0.000 40.824 40.800 0.039 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683