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 2vbo_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 0.000 175.481 175.510 -0.048 0.000 1.280 2 N CA 0.000 53.061 53.050 0.019 0.000 0.885 2 N CB 0.000 38.505 38.487 0.031 0.000 1.341 3 T N 0.646 115.137 114.554 -0.104 0.000 2.946 3 T HA 0.054 4.400 4.350 -0.007 0.000 0.311 3 T C 0.563 175.019 174.700 -0.406 0.000 1.063 3 T CA 0.321 62.253 62.100 -0.280 0.000 1.139 3 T CB 0.816 69.437 68.868 -0.411 0.000 0.994 3 T HN 0.246 nan 8.240 nan 0.000 0.547 4 K N 1.837 122.024 120.400 -0.356 0.000 2.206 4 K HA 0.396 4.712 4.320 -0.007 0.000 0.264 4 K C -1.360 175.040 176.600 -0.332 0.000 0.967 4 K CA -0.647 55.471 56.287 -0.280 0.000 0.844 4 K CB 0.579 33.023 32.500 -0.093 0.000 1.099 4 K HN 0.498 nan 8.250 nan 0.000 0.441 5 Y N 1.714 122.082 120.300 0.113 0.000 2.376 5 Y HA 0.190 4.736 4.550 -0.006 0.000 0.325 5 Y C 0.799 176.776 175.900 0.128 0.000 1.199 5 Y CA -0.860 57.327 58.100 0.144 0.000 1.206 5 Y CB 0.807 39.450 38.460 0.304 0.000 1.229 5 Y HN 0.616 nan 8.280 nan 0.000 0.480 6 N N 2.517 121.382 118.700 0.274 0.000 2.458 6 N HA -0.079 4.656 4.740 -0.007 0.000 0.258 6 N C 0.962 176.579 175.510 0.179 0.000 1.219 6 N CA 0.116 53.274 53.050 0.180 0.000 0.902 6 N CB 0.771 39.332 38.487 0.123 0.000 1.076 6 N HN 0.854 nan 8.380 nan 0.000 0.455 7 K N 3.301 123.748 120.400 0.078 0.000 2.063 7 K HA -0.169 4.147 4.320 -0.007 0.000 0.208 7 K C 1.248 177.749 176.600 -0.165 0.000 1.048 7 K CA 1.470 57.720 56.287 -0.061 0.000 0.928 7 K CB 0.120 32.608 32.500 -0.019 0.000 0.713 7 K HN 0.645 nan 8.250 nan 0.000 0.442 8 E N -0.465 119.715 120.200 -0.033 0.000 2.106 8 E HA -0.185 4.161 4.350 -0.007 0.000 0.192 8 E C 1.801 178.422 176.600 0.036 0.000 0.984 8 E CA 1.033 57.421 56.400 -0.019 0.000 0.806 8 E CB -0.160 29.555 29.700 0.025 0.000 0.750 8 E HN 0.316 nan 8.360 nan 0.000 0.458 9 F N 1.529 121.448 119.950 -0.052 0.000 2.113 9 F HA -0.146 4.377 4.527 -0.006 0.000 0.297 9 F C 1.865 177.646 175.800 -0.032 0.000 1.103 9 F CA 1.213 59.200 58.000 -0.021 0.000 1.248 9 F CB -0.176 38.819 39.000 -0.008 0.000 0.999 9 F HN -0.107 nan 8.300 nan 0.000 0.475 10 L N -0.203 120.874 121.223 -0.243 0.000 2.083 10 L HA -0.236 4.100 4.340 -0.007 0.000 0.209 10 L C 2.520 179.095 176.870 -0.492 0.000 1.083 10 L CA 1.133 55.717 54.840 -0.426 0.000 0.752 10 L CB -0.818 41.069 42.059 -0.287 0.000 0.899 10 L HN 0.244 nan 8.230 nan 0.000 0.433 11 L N -1.516 119.374 121.223 -0.554 0.000 1.994 11 L HA -0.276 4.060 4.340 -0.007 0.000 0.208 11 L C 2.637 179.409 176.870 -0.163 0.000 1.071 11 L CA 1.551 56.149 54.840 -0.403 0.000 0.745 11 L CB -0.634 41.237 42.059 -0.313 0.000 0.892 11 L HN 0.188 nan 8.230 nan 0.000 0.431 12 Y N 0.098 120.278 120.300 -0.199 0.000 2.145 12 Y HA -0.306 4.240 4.550 -0.006 0.000 0.286 12 Y C 2.365 178.204 175.900 -0.101 0.000 1.145 12 Y CA 1.690 59.728 58.100 -0.104 0.000 1.148 12 Y CB -0.153 38.263 38.460 -0.074 0.000 0.981 12 Y HN 0.051 nan 8.280 nan 0.000 0.507 13 L N 0.755 121.890 121.223 -0.145 0.000 2.083 13 L HA -0.073 4.263 4.340 -0.007 0.000 0.209 13 L C 2.462 179.274 176.870 -0.098 0.000 1.083 13 L CA 2.025 56.758 54.840 -0.178 0.000 0.752 13 L CB -1.348 40.410 42.059 -0.501 0.000 0.899 13 L HN 0.309 nan 8.230 nan 0.000 0.433 14 A N -0.575 122.169 122.820 -0.126 0.000 1.908 14 A HA -0.114 4.202 4.320 -0.007 0.000 0.218 14 A C 2.346 179.900 177.584 -0.050 0.000 1.181 14 A CA 1.675 53.686 52.037 -0.043 0.000 0.627 14 A CB -1.558 17.455 19.000 0.022 0.000 0.818 14 A HN 0.521 nan 8.150 nan 0.000 0.445 15 G N -1.570 107.160 108.800 -0.116 0.000 2.421 15 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.216 15 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.216 15 G C 1.453 176.267 174.900 -0.144 0.000 1.171 15 G CA 1.079 46.097 45.100 -0.136 0.000 0.775 15 G HN 0.435 nan 8.290 nan 0.000 0.543 16 F N 1.102 120.849 119.950 -0.338 0.000 2.134 16 F HA -0.073 4.451 4.527 -0.004 0.000 0.299 16 F C 2.740 178.489 175.800 -0.084 0.000 1.097 16 F CA 1.162 59.023 58.000 -0.231 0.000 1.264 16 F CB -0.175 38.705 39.000 -0.201 0.000 1.001 16 F HN 0.006 nan 8.300 nan 0.000 0.479 17 V N -0.065 119.884 119.914 0.059 0.000 2.358 17 V HA -0.273 3.843 4.120 -0.007 0.000 0.246 17 V C 2.009 178.077 176.094 -0.042 0.000 1.047 17 V CA 2.103 64.444 62.300 0.067 0.000 1.035 17 V CB -0.638 31.346 31.823 0.268 0.000 0.658 17 V HN 0.222 nan 8.190 nan 0.000 0.452 18 D N 0.380 120.748 120.400 -0.052 0.000 2.218 18 D HA -0.100 4.535 4.640 -0.007 0.000 0.204 18 D C 2.022 178.244 176.300 -0.130 0.000 0.976 18 D CA 1.498 55.456 54.000 -0.070 0.000 0.853 18 D CB -0.279 40.486 40.800 -0.058 0.000 0.939 18 D HN 0.489 nan 8.370 nan 0.000 0.481 19 G N 0.163 108.832 108.800 -0.220 0.000 2.499 19 G HA2 -0.143 3.813 3.960 -0.007 0.000 0.213 19 G HA3 -0.143 3.813 3.960 -0.007 0.000 0.213 19 G C 1.110 175.819 174.900 -0.318 0.000 1.230 19 G CA 0.355 45.286 45.100 -0.282 0.000 0.813 19 G HN 0.082 nan 8.290 nan 0.000 0.542 20 D N 0.370 120.471 120.400 -0.498 0.000 2.369 20 D HA 0.220 4.856 4.640 -0.007 0.000 0.211 20 D C 1.262 177.403 176.300 -0.265 0.000 1.077 20 D CA 0.089 53.840 54.000 -0.414 0.000 0.842 20 D CB 0.697 41.139 40.800 -0.596 0.000 0.947 20 D HN 0.263 nan 8.370 nan 0.000 0.509 21 G N -0.416 108.255 108.800 -0.215 0.000 2.535 21 G HA2 0.469 4.425 3.960 -0.007 0.000 0.303 21 G HA3 0.469 4.425 3.960 -0.007 0.000 0.303 21 G C -0.657 174.168 174.900 -0.125 0.000 1.237 21 G CA -0.286 44.715 45.100 -0.164 0.000 0.986 21 G HN 0.022 nan 8.290 nan 0.000 0.494 22 S N -1.150 114.464 115.700 -0.144 0.000 2.566 22 S HA 0.509 4.975 4.470 -0.007 0.000 0.273 22 S C -1.018 173.579 174.600 -0.004 0.000 1.157 22 S CA -0.644 57.516 58.200 -0.067 0.000 0.938 22 S CB 0.852 64.004 63.200 -0.080 0.000 1.087 22 S HN 0.440 nan 8.310 nan 0.000 0.474 23 I N 5.434 126.046 120.570 0.070 0.000 2.354 23 I HA 0.478 4.644 4.170 -0.007 0.000 0.286 23 I C -0.803 175.361 176.117 0.078 0.000 1.007 23 I CA -0.444 60.937 61.300 0.134 0.000 1.167 23 I CB 1.167 39.268 38.000 0.168 0.000 1.320 23 I HN 0.501 nan 8.210 nan 0.000 0.458 24 I N 5.782 126.397 120.570 0.075 0.000 2.436 24 I HA 0.640 4.806 4.170 -0.007 0.000 0.289 24 I C -0.049 176.100 176.117 0.055 0.000 1.010 24 I CA -0.478 60.849 61.300 0.045 0.000 1.098 24 I CB 1.987 40.001 38.000 0.023 0.000 1.266 24 I HN 0.568 nan 8.210 nan 0.000 0.434 25 A N 6.115 128.961 122.820 0.043 0.000 2.355 25 A HA 0.814 5.130 4.320 -0.007 0.000 0.317 25 A C -0.891 176.705 177.584 0.020 0.000 1.094 25 A CA -0.496 51.566 52.037 0.040 0.000 0.764 25 A CB 1.458 20.486 19.000 0.047 0.000 1.230 25 A HN 0.729 nan 8.150 nan 0.000 0.448 26 Q N 0.769 120.579 119.800 0.016 0.000 2.397 26 Q HA 0.609 4.945 4.340 -0.007 0.000 0.275 26 Q C -1.456 174.541 176.000 -0.004 0.000 1.090 26 Q CA -0.505 55.303 55.803 0.007 0.000 0.809 26 Q CB 2.812 31.560 28.738 0.017 0.000 1.362 26 Q HN 0.722 nan 8.270 nan 0.000 0.431 27 I N 1.318 121.884 120.570 -0.007 0.000 2.362 27 I HA 0.287 4.452 4.170 -0.007 0.000 0.289 27 I C -0.348 175.809 176.117 0.068 0.000 0.994 27 I CA -0.349 60.957 61.300 0.010 0.000 1.158 27 I CB 1.474 39.442 38.000 -0.053 0.000 1.315 27 I HN 0.516 nan 8.210 nan 0.000 0.451 28 E N 8.628 128.877 120.200 0.081 0.000 2.145 28 E HA 0.436 4.782 4.350 -0.007 0.000 0.270 28 E C -2.549 174.113 176.600 0.104 0.000 0.906 28 E CA -2.212 54.232 56.400 0.072 0.000 0.761 28 E CB 1.659 31.367 29.700 0.013 0.000 1.116 28 E HN 0.215 nan 8.360 nan 0.000 0.408 29 P HA 0.064 nan 4.420 nan 0.000 0.264 29 P C -1.124 176.146 177.300 -0.051 0.000 1.193 29 P CA 0.101 63.175 63.100 -0.044 0.000 0.763 29 P CB 0.414 32.111 31.700 -0.005 0.000 0.810 30 N N 2.329 120.978 118.700 -0.084 0.000 2.600 30 N HA 0.036 4.772 4.740 -0.007 0.000 0.272 30 N C 0.404 175.972 175.510 0.096 0.000 1.095 30 N CA -0.286 52.814 53.050 0.083 0.000 0.993 30 N CB 1.189 39.862 38.487 0.309 0.000 1.603 30 N HN 0.069 nan 8.380 nan 0.000 0.526 31 Q N 0.510 120.328 119.800 0.029 0.000 2.297 31 Q HA -0.019 4.317 4.340 -0.007 0.000 0.204 31 Q C 1.490 177.481 176.000 -0.014 0.000 0.962 31 Q CA 1.058 56.854 55.803 -0.011 0.000 0.879 31 Q CB -0.155 28.570 28.738 -0.022 0.000 0.947 31 Q HN 0.718 nan 8.270 nan 0.000 0.462 32 S N -1.204 114.484 115.700 -0.019 0.000 2.562 32 S HA 0.017 4.483 4.470 -0.007 0.000 0.221 32 S C 0.419 174.882 174.600 -0.229 0.000 0.975 32 S CA -0.367 57.749 58.200 -0.139 0.000 0.918 32 S CB -0.147 62.934 63.200 -0.199 0.000 0.772 32 S HN 0.151 nan 8.310 nan 0.000 0.531 33 Y N 1.964 122.205 120.300 -0.098 0.000 2.307 33 Y HA 0.400 4.946 4.550 -0.006 0.000 0.324 33 Y C 1.664 177.439 175.900 -0.209 0.000 1.238 33 Y CA -0.732 57.290 58.100 -0.129 0.000 1.280 33 Y CB 0.782 39.190 38.460 -0.086 0.000 1.248 33 Y HN -0.061 nan 8.280 nan 0.000 0.508 34 K N 0.976 121.270 120.400 -0.176 0.000 2.044 34 K HA -0.180 4.136 4.320 -0.007 0.000 0.210 34 K C 0.291 176.580 176.600 -0.519 0.000 1.049 34 K CA 1.835 57.842 56.287 -0.468 0.000 0.927 34 K CB -0.137 31.887 32.500 -0.793 0.000 0.713 34 K HN 0.604 nan 8.250 nan 0.000 0.443 35 F N 1.077 120.901 119.950 -0.210 0.000 2.750 35 F HA 0.269 4.792 4.527 -0.007 0.000 0.297 35 F C 0.114 175.881 175.800 -0.055 0.000 1.138 35 F CA -0.365 57.492 58.000 -0.239 0.000 1.346 35 F CB 0.738 39.349 39.000 -0.650 0.000 0.965 35 F HN -0.054 nan 8.300 nan 0.000 0.514 36 K N -0.667 119.760 120.400 0.044 0.000 3.407 36 K HA -0.258 4.058 4.320 -0.007 0.000 0.312 36 K C -0.837 175.534 176.600 -0.382 0.000 1.302 36 K CA 0.895 57.125 56.287 -0.095 0.000 0.931 36 K CB -2.357 30.079 32.500 -0.107 0.000 1.257 36 K HN 0.515 nan 8.250 nan 0.000 0.454 37 H N -1.610 117.497 119.070 0.062 0.000 3.037 37 H HA 0.607 5.159 4.556 -0.007 0.000 0.355 37 H C -0.289 174.965 175.328 -0.124 0.000 1.263 37 H CA -1.014 55.060 56.048 0.043 0.000 1.129 37 H CB 1.694 31.602 29.762 0.242 0.000 1.861 37 H HN 0.045 nan 8.280 nan 0.000 0.546 38 R N 2.030 122.438 120.500 -0.153 0.000 2.807 38 R HA 0.494 4.830 4.340 -0.007 0.000 0.276 38 R C -1.848 174.436 176.300 -0.027 0.000 0.979 38 R CA -0.706 55.173 56.100 -0.369 0.000 0.928 38 R CB 1.203 30.774 30.300 -1.215 0.000 1.191 38 R HN 0.691 nan 8.270 nan 0.000 0.471 39 L N 2.562 123.810 121.223 0.043 0.000 2.309 39 L HA 0.544 4.880 4.340 -0.007 0.000 0.282 39 L C 0.176 177.065 176.870 0.031 0.000 1.036 39 L CA -0.636 54.225 54.840 0.035 0.000 0.806 39 L CB 1.482 43.564 42.059 0.039 0.000 1.220 39 L HN 0.547 nan 8.230 nan 0.000 0.429 40 K N 3.972 124.389 120.400 0.030 0.000 2.471 40 K HA 0.657 4.973 4.320 -0.007 0.000 0.252 40 K C -1.659 174.975 176.600 0.056 0.000 0.938 40 K CA -0.532 55.783 56.287 0.046 0.000 0.796 40 K CB 1.520 34.042 32.500 0.037 0.000 1.161 40 K HN 0.514 nan 8.250 nan 0.000 0.425 41 L N 3.133 124.402 121.223 0.077 0.000 2.362 41 L HA 0.522 4.858 4.340 -0.007 0.000 0.275 41 L C -0.769 176.163 176.870 0.103 0.000 0.998 41 L CA -0.785 54.111 54.840 0.092 0.000 0.820 41 L CB 2.299 44.425 42.059 0.111 0.000 1.270 41 L HN 0.656 nan 8.230 nan 0.000 0.415 42 T N 2.361 116.978 114.554 0.105 0.000 2.928 42 T HA 0.400 4.746 4.350 -0.007 0.000 0.296 42 T C -1.044 173.756 174.700 0.166 0.000 1.000 42 T CA -0.401 61.760 62.100 0.102 0.000 0.989 42 T CB 1.593 70.484 68.868 0.038 0.000 1.005 42 T HN 0.272 nan 8.240 nan 0.000 0.442 43 F N 3.972 123.950 119.950 0.047 0.000 2.415 43 F HA 0.713 5.237 4.527 -0.006 0.000 0.348 43 F C -0.085 175.741 175.800 0.044 0.000 1.119 43 F CA -0.752 57.303 58.000 0.090 0.000 1.069 43 F CB 0.794 39.908 39.000 0.191 0.000 1.124 43 F HN 0.427 nan 8.300 nan 0.000 0.472 44 K N 5.818 125.822 120.400 -0.659 0.000 2.464 44 K HA 0.720 5.035 4.320 -0.007 0.000 0.253 44 K C -2.380 173.889 176.600 -0.551 0.000 0.933 44 K CA -0.755 55.250 56.287 -0.471 0.000 0.801 44 K CB 2.206 34.563 32.500 -0.238 0.000 1.271 44 K HN 0.529 nan 8.250 nan 0.000 0.430 45 V N 2.788 122.536 119.914 -0.276 0.000 2.483 45 V HA 0.348 4.464 4.120 -0.007 0.000 0.297 45 V C -0.579 175.510 176.094 -0.009 0.000 1.027 45 V CA -0.726 61.506 62.300 -0.114 0.000 0.855 45 V CB 1.783 33.631 31.823 0.042 0.000 0.995 45 V HN 0.903 nan 8.190 nan 0.000 0.424 46 T N 4.339 118.875 114.554 -0.030 0.000 2.902 46 T HA 0.722 5.068 4.350 -0.007 0.000 0.283 46 T C -0.609 174.107 174.700 0.027 0.000 1.009 46 T CA -0.485 61.608 62.100 -0.013 0.000 1.051 46 T CB 1.649 70.489 68.868 -0.046 0.000 0.999 46 T HN 0.650 nan 8.240 nan 0.000 0.474 47 Q N 1.209 121.030 119.800 0.035 0.000 2.386 47 Q HA 0.310 4.646 4.340 -0.007 0.000 0.274 47 Q C -1.110 174.903 176.000 0.021 0.000 1.011 47 Q CA -0.687 55.140 55.803 0.039 0.000 0.867 47 Q CB 1.559 30.345 28.738 0.079 0.000 1.409 47 Q HN 0.595 nan 8.270 nan 0.000 0.395 48 K N 0.985 121.393 120.400 0.012 0.000 2.550 48 K HA -0.042 4.274 4.320 -0.007 0.000 0.280 48 K C 0.185 176.804 176.600 0.031 0.000 0.987 48 K CA 1.070 57.368 56.287 0.019 0.000 1.048 48 K CB 0.452 32.963 32.500 0.018 0.000 0.879 48 K HN 0.760 nan 8.250 nan 0.000 0.491 49 T N 3.116 117.694 114.554 0.040 0.000 2.881 49 T HA -0.203 4.143 4.350 -0.007 0.000 0.270 49 T C 1.610 176.360 174.700 0.082 0.000 1.068 49 T CA 1.463 63.596 62.100 0.056 0.000 1.131 49 T CB -0.115 68.784 68.868 0.052 0.000 0.871 49 T HN 0.729 nan 8.240 nan 0.000 0.479 50 Q N 1.009 120.859 119.800 0.084 0.000 2.217 50 Q HA -0.155 4.181 4.340 -0.007 0.000 0.209 50 Q C 1.641 177.758 176.000 0.195 0.000 0.988 50 Q CA 1.449 57.327 55.803 0.125 0.000 0.878 50 Q CB -0.009 28.789 28.738 0.100 0.000 0.909 50 Q HN 0.403 nan 8.270 nan 0.000 0.424 51 R N -0.251 120.309 120.500 0.099 0.000 2.552 51 R HA 0.169 4.504 4.340 -0.007 0.000 0.314 51 R C 1.572 177.763 176.300 -0.182 0.000 1.041 51 R CA -0.251 55.815 56.100 -0.057 0.000 1.076 51 R CB 0.190 30.396 30.300 -0.156 0.000 1.290 51 R HN 0.186 nan 8.270 nan 0.000 0.563 52 R N 1.591 122.105 120.500 0.023 0.000 2.170 52 R HA -0.165 4.171 4.340 -0.007 0.000 0.242 52 R C 1.675 178.003 176.300 0.047 0.000 1.145 52 R CA 1.739 57.864 56.100 0.041 0.000 0.984 52 R CB -0.134 30.225 30.300 0.097 0.000 0.869 52 R HN 0.493 nan 8.270 nan 0.000 0.455 53 W N -0.323 121.044 121.300 0.112 0.000 2.331 53 W HA -0.259 4.398 4.660 -0.006 0.000 0.291 53 W C 1.480 178.071 176.519 0.120 0.000 1.214 53 W CA 0.410 57.813 57.345 0.097 0.000 1.228 53 W CB -1.352 28.157 29.460 0.083 0.000 1.135 53 W HN 0.043 nan 8.180 nan 0.000 0.537 54 F N 1.788 121.190 119.950 -0.914 0.000 2.146 54 F HA -0.116 4.408 4.527 -0.006 0.000 0.298 54 F C 2.553 178.136 175.800 -0.362 0.000 1.096 54 F CA 2.000 59.465 58.000 -0.891 0.000 1.275 54 F CB -0.397 37.916 39.000 -1.146 0.000 1.008 54 F HN -0.285 nan 8.300 nan 0.000 0.480 55 L N -0.316 120.822 121.223 -0.140 0.000 2.056 55 L HA -0.217 4.119 4.340 -0.007 0.000 0.207 55 L C 2.049 178.897 176.870 -0.037 0.000 1.078 55 L CA 1.204 56.002 54.840 -0.072 0.000 0.749 55 L CB -0.892 41.203 42.059 0.060 0.000 0.901 55 L HN 0.076 nan 8.230 nan 0.000 0.433 56 D N 0.534 120.946 120.400 0.020 0.000 2.117 56 D HA -0.167 4.469 4.640 -0.007 0.000 0.197 56 D C 2.187 178.494 176.300 0.011 0.000 0.987 56 D CA 1.201 55.238 54.000 0.062 0.000 0.829 56 D CB -0.066 40.804 40.800 0.115 0.000 0.961 56 D HN 0.294 nan 8.370 nan 0.000 0.460 57 K N 0.043 120.422 120.400 -0.034 0.000 2.057 57 K HA -0.128 4.188 4.320 -0.007 0.000 0.207 57 K C 2.071 178.558 176.600 -0.189 0.000 1.049 57 K CA 0.362 56.595 56.287 -0.091 0.000 0.931 57 K CB -0.176 32.270 32.500 -0.091 0.000 0.714 57 K HN 0.025 nan 8.250 nan 0.000 0.440 58 L N 1.069 122.105 121.223 -0.312 0.000 2.042 58 L HA -0.190 4.146 4.340 -0.007 0.000 0.210 58 L C 2.143 178.855 176.870 -0.264 0.000 1.076 58 L CA 1.425 56.048 54.840 -0.362 0.000 0.749 58 L CB -0.508 41.216 42.059 -0.558 0.000 0.893 58 L HN -0.070 nan 8.230 nan 0.000 0.432 59 V N -0.150 119.707 119.914 -0.094 0.000 2.278 59 V HA -0.380 3.736 4.120 -0.007 0.000 0.251 59 V C 2.346 178.464 176.094 0.040 0.000 1.062 59 V CA 2.183 64.544 62.300 0.101 0.000 1.038 59 V CB -0.747 31.175 31.823 0.164 0.000 0.646 59 V HN 0.578 nan 8.190 nan 0.000 0.447 60 D N -0.454 119.941 120.400 -0.009 0.000 2.117 60 D HA -0.160 4.476 4.640 -0.007 0.000 0.198 60 D C 2.128 178.398 176.300 -0.051 0.000 0.982 60 D CA 1.561 55.552 54.000 -0.015 0.000 0.828 60 D CB -0.051 40.732 40.800 -0.027 0.000 0.967 60 D HN 0.573 nan 8.370 nan 0.000 0.464 61 E N -0.473 119.657 120.200 -0.117 0.000 2.076 61 E HA -0.026 4.319 4.350 -0.007 0.000 0.190 61 E C 2.300 178.828 176.600 -0.121 0.000 0.979 61 E CA 0.608 56.864 56.400 -0.239 0.000 0.807 61 E CB 0.071 29.526 29.700 -0.408 0.000 0.761 61 E HN 0.398 nan 8.360 nan 0.000 0.454 62 I N -0.329 120.221 120.570 -0.032 0.000 2.353 62 I HA -0.068 4.097 4.170 -0.007 0.000 0.248 62 I C 1.744 177.995 176.117 0.224 0.000 1.119 62 I CA 0.991 62.336 61.300 0.076 0.000 1.417 62 I CB -0.113 37.776 38.000 -0.185 0.000 1.078 62 I HN 0.329 nan 8.210 nan 0.000 0.421 63 G N 0.881 109.756 108.800 0.124 0.000 2.175 63 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.244 63 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.244 63 G C 0.054 175.029 174.900 0.125 0.000 0.982 63 G CA 0.138 45.309 45.100 0.117 0.000 0.641 63 G HN 0.352 nan 8.290 nan 0.000 0.527 64 V N -1.135 118.870 119.914 0.151 0.000 3.232 64 V HA 0.921 5.036 4.120 -0.007 0.000 0.303 64 V C 0.641 176.855 176.094 0.200 0.000 1.311 64 V CA 1.292 63.684 62.300 0.154 0.000 1.061 64 V CB 1.673 33.581 31.823 0.142 0.000 1.085 64 V HN 2.425 nan 8.190 nan 0.000 0.447 65 G N 1.866 110.758 108.800 0.152 0.000 2.728 65 G HA2 0.169 4.125 3.960 -0.007 0.000 0.294 65 G HA3 0.169 4.125 3.960 -0.007 0.000 0.294 65 G C -1.274 173.698 174.900 0.120 0.000 1.342 65 G CA 0.586 45.692 45.100 0.010 0.000 0.866 65 G HN 2.472 nan 8.290 nan 0.000 0.534 66 Y N -4.351 115.818 120.300 -0.218 0.000 2.689 66 Y HA 0.743 5.289 4.550 -0.006 0.000 0.333 66 Y C -0.577 175.265 175.900 -0.097 0.000 1.208 66 Y CA -1.330 56.726 58.100 -0.074 0.000 1.055 66 Y CB 0.816 39.243 38.460 -0.055 0.000 1.304 66 Y HN 0.962 nan 8.280 nan 0.000 0.455 67 V N 1.749 121.740 119.914 0.128 0.000 2.495 67 V HA 0.678 4.794 4.120 -0.007 0.000 0.298 67 V C -0.629 175.550 176.094 0.142 0.000 1.031 67 V CA -0.512 61.825 62.300 0.061 0.000 0.871 67 V CB 1.572 33.461 31.823 0.111 0.000 0.988 67 V HN 0.835 nan 8.190 nan 0.000 0.432 68 S N 2.622 118.369 115.700 0.078 0.000 2.502 68 S HA 0.481 4.947 4.470 -0.007 0.000 0.304 68 S C -1.163 173.474 174.600 0.061 0.000 1.097 68 S CA -0.616 57.648 58.200 0.106 0.000 1.045 68 S CB 1.366 64.640 63.200 0.123 0.000 1.019 68 S HN 0.856 nan 8.310 nan 0.000 0.481 69 D N 2.360 122.798 120.400 0.062 0.000 2.280 69 D HA 0.360 4.996 4.640 -0.007 0.000 0.236 69 D C 0.761 177.085 176.300 0.040 0.000 1.082 69 D CA -0.367 53.662 54.000 0.049 0.000 0.834 69 D CB 1.577 42.409 40.800 0.053 0.000 1.100 69 D HN 0.432 nan 8.370 nan 0.000 0.486 70 S N 2.232 117.951 115.700 0.031 0.000 2.557 70 S HA 0.467 4.933 4.470 -0.007 0.000 0.223 70 S C 1.232 175.846 174.600 0.023 0.000 0.969 70 S CA 0.558 58.774 58.200 0.025 0.000 0.927 70 S CB 0.156 63.367 63.200 0.019 0.000 0.806 70 S HN 0.794 nan 8.310 nan 0.000 0.489 71 G N 1.628 110.444 108.800 0.027 0.000 2.780 71 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.237 71 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.237 71 G C 1.146 176.061 174.900 0.026 0.000 1.965 71 G CA 0.436 45.551 45.100 0.025 0.000 1.577 71 G HN 0.829 nan 8.290 nan 0.000 0.543 72 S N 0.432 116.144 115.700 0.021 0.000 2.414 72 S HA 0.371 4.837 4.470 -0.007 0.000 0.227 72 S C 1.188 175.801 174.600 0.021 0.000 1.022 72 S CA 2.313 60.525 58.200 0.020 0.000 0.958 72 S CB -0.498 62.710 63.200 0.014 0.000 0.797 72 S HN 2.015 nan 8.310 nan 0.000 0.493 73 V N -1.507 118.418 119.914 0.018 0.000 3.040 73 V HA 0.880 4.995 4.120 -0.007 0.000 0.312 73 V C -0.658 175.448 176.094 0.021 0.000 1.115 73 V CA -0.760 61.551 62.300 0.017 0.000 0.998 73 V CB 1.827 33.653 31.823 0.006 0.000 1.042 73 V HN 0.138 nan 8.190 nan 0.000 0.433 74 S N 1.703 117.418 115.700 0.024 0.000 2.638 74 S HA 0.723 5.188 4.470 -0.007 0.000 0.302 74 S C -0.864 173.746 174.600 0.017 0.000 1.096 74 S CA -0.710 57.507 58.200 0.028 0.000 0.953 74 S CB 1.580 64.807 63.200 0.045 0.000 1.107 74 S HN 0.953 nan 8.310 nan 0.000 0.503 75 N N 0.345 119.046 118.700 0.002 0.000 2.371 75 N HA 0.332 5.068 4.740 -0.007 0.000 0.291 75 N C -1.750 173.726 175.510 -0.056 0.000 1.053 75 N CA -0.578 52.453 53.050 -0.031 0.000 0.870 75 N CB 1.321 39.761 38.487 -0.079 0.000 1.503 75 N HN 0.632 nan 8.380 nan 0.000 0.485 76 Y N 3.013 123.231 120.300 -0.137 0.000 2.425 76 Y HA 0.494 5.040 4.550 -0.008 0.000 0.331 76 Y C -0.702 175.023 175.900 -0.292 0.000 1.157 76 Y CA 0.127 58.111 58.100 -0.194 0.000 1.372 76 Y CB 0.405 38.787 38.460 -0.130 0.000 1.253 76 Y HN 0.420 nan 8.280 nan 0.000 0.536 77 I N 7.629 127.398 120.570 -1.335 0.000 2.569 77 I HA 0.279 4.445 4.170 -0.007 0.000 0.290 77 I C -1.672 173.821 176.117 -1.040 0.000 1.088 77 I CA -1.044 59.654 61.300 -1.004 0.000 1.047 77 I CB 1.997 39.427 38.000 -0.950 0.000 1.237 77 I HN 0.500 nan 8.210 nan 0.000 0.421 78 L N 5.366 126.335 121.223 -0.423 0.000 2.404 78 L HA 0.519 4.854 4.340 -0.007 0.000 0.272 78 L C -0.128 176.775 176.870 0.055 0.000 0.980 78 L CA 0.559 55.332 54.840 -0.112 0.000 0.836 78 L CB 1.859 43.975 42.059 0.095 0.000 1.238 78 L HN 0.590 nan 8.230 nan 0.000 0.408 79 S N 1.645 117.390 115.700 0.075 0.000 2.663 79 S HA 0.150 4.616 4.470 -0.007 0.000 0.247 79 S C 0.246 174.920 174.600 0.124 0.000 1.074 79 S CA -0.209 58.056 58.200 0.109 0.000 0.955 79 S CB 0.211 63.475 63.200 0.107 0.000 0.901 79 S HN 0.692 nan 8.310 nan 0.000 0.505 80 E N 2.727 123.002 120.200 0.126 0.000 2.493 80 E HA 0.014 4.359 4.350 -0.007 0.000 0.255 80 E C 0.832 177.509 176.600 0.129 0.000 0.999 80 E CA -0.147 56.325 56.400 0.119 0.000 0.934 80 E CB 0.186 29.954 29.700 0.114 0.000 0.940 80 E HN 0.058 nan 8.360 nan 0.000 0.473 81 I N 5.064 125.707 120.570 0.123 0.000 2.127 81 I HA -0.304 3.862 4.170 -0.007 0.000 0.241 81 I C 1.913 178.122 176.117 0.153 0.000 1.075 81 I CA 1.721 63.102 61.300 0.135 0.000 1.334 81 I CB -0.821 37.248 38.000 0.115 0.000 1.040 81 I HN 0.650 nan 8.210 nan 0.000 0.405 82 K N 0.213 120.688 120.400 0.124 0.000 2.025 82 K HA -0.109 4.207 4.320 -0.007 0.000 0.207 82 K C -0.267 176.439 176.600 0.176 0.000 1.049 82 K CA 1.287 57.650 56.287 0.126 0.000 0.933 82 K CB -1.263 31.284 32.500 0.079 0.000 0.714 82 K HN 0.287 nan 8.250 nan 0.000 0.438 83 P HA -0.168 nan 4.420 nan 0.000 0.218 83 P C 1.258 178.701 177.300 0.238 0.000 1.148 83 P CA 0.848 64.062 63.100 0.190 0.000 0.822 83 P CB 0.113 31.908 31.700 0.158 0.000 0.784 84 L N -1.015 120.340 121.223 0.220 0.000 2.056 84 L HA -0.160 4.176 4.340 -0.007 0.000 0.207 84 L C 2.444 179.453 176.870 0.231 0.000 1.078 84 L CA 1.912 56.895 54.840 0.238 0.000 0.749 84 L CB -1.546 40.636 42.059 0.206 0.000 0.901 84 L HN 0.053 nan 8.230 nan 0.000 0.433 85 H N -0.423 118.727 119.070 0.133 0.000 2.319 85 H HA -0.232 4.320 4.556 -0.007 0.000 0.297 85 H C 2.049 177.436 175.328 0.099 0.000 1.097 85 H CA 2.229 58.335 56.048 0.098 0.000 1.285 85 H CB -0.024 29.787 29.762 0.082 0.000 1.368 85 H HN 0.513 nan 8.280 nan 0.000 0.495 86 N N -0.086 118.775 118.700 0.268 0.000 2.142 86 N HA -0.169 4.567 4.740 -0.007 0.000 0.186 86 N C 1.981 177.611 175.510 0.201 0.000 1.023 86 N CA 1.307 54.487 53.050 0.217 0.000 0.852 86 N CB -0.565 38.057 38.487 0.224 0.000 0.998 86 N HN 0.253 nan 8.380 nan 0.000 0.424 87 F N 0.880 120.895 119.950 0.107 0.000 2.084 87 F HA 0.036 4.558 4.527 -0.008 0.000 0.296 87 F C 1.796 177.562 175.800 -0.057 0.000 1.111 87 F CA 1.261 59.309 58.000 0.081 0.000 1.224 87 F CB -0.463 38.530 39.000 -0.012 0.000 0.991 87 F HN 0.055 nan 8.300 nan 0.000 0.471 88 L N -0.403 120.653 121.223 -0.278 0.000 2.141 88 L HA -0.200 4.136 4.340 -0.007 0.000 0.209 88 L C 2.326 178.994 176.870 -0.337 0.000 1.094 88 L CA 1.572 56.161 54.840 -0.417 0.000 0.763 88 L CB -1.185 40.751 42.059 -0.206 0.000 0.908 88 L HN 0.170 nan 8.230 nan 0.000 0.437 89 T N -0.611 113.776 114.554 -0.279 0.000 2.653 89 T HA -0.291 4.055 4.350 -0.007 0.000 0.268 89 T C 1.878 176.482 174.700 -0.160 0.000 1.035 89 T CA 1.594 63.559 62.100 -0.224 0.000 1.154 89 T CB -0.174 68.585 68.868 -0.182 0.000 0.862 89 T HN 0.432 nan 8.240 nan 0.000 0.441 90 Q N -0.343 119.385 119.800 -0.119 0.000 2.187 90 Q HA 0.111 4.447 4.340 -0.007 0.000 0.199 90 Q C 2.307 178.266 176.000 -0.068 0.000 0.957 90 Q CA 0.618 56.408 55.803 -0.022 0.000 0.857 90 Q CB -0.186 28.655 28.738 0.173 0.000 0.929 90 Q HN 0.318 nan 8.270 nan 0.000 0.453 91 L N 1.136 122.163 121.223 -0.327 0.000 2.109 91 L HA -0.176 4.160 4.340 -0.007 0.000 0.207 91 L C 2.451 179.219 176.870 -0.171 0.000 1.086 91 L CA 1.634 56.283 54.840 -0.317 0.000 0.760 91 L CB -0.486 41.115 42.059 -0.762 0.000 0.910 91 L HN 0.185 nan 8.230 nan 0.000 0.437 92 Q N 0.147 119.803 119.800 -0.240 0.000 2.112 92 Q HA -0.194 4.142 4.340 -0.007 0.000 0.206 92 Q C -0.525 175.332 176.000 -0.239 0.000 0.987 92 Q CA 2.291 57.971 55.803 -0.206 0.000 0.858 92 Q CB -1.374 27.244 28.738 -0.200 0.000 0.905 92 Q HN 0.348 nan 8.270 nan 0.000 0.420 93 P HA -0.106 nan 4.420 nan 0.000 0.223 93 P C 0.347 177.286 177.300 -0.601 0.000 1.144 93 P CA 1.133 63.891 63.100 -0.570 0.000 0.783 93 P CB -0.235 30.936 31.700 -0.882 0.000 0.771 94 F N -2.277 117.617 119.950 -0.094 0.000 2.721 94 F HA 0.203 4.725 4.527 -0.008 0.000 0.301 94 F C 1.177 176.928 175.800 -0.081 0.000 1.096 94 F CA -0.359 57.593 58.000 -0.081 0.000 1.308 94 F CB -0.510 38.437 39.000 -0.088 0.000 1.086 94 F HN -0.243 nan 8.300 nan 0.000 0.587 95 L N 0.883 122.121 121.223 0.024 0.000 2.417 95 L HA 0.169 4.504 4.340 -0.007 0.000 0.268 95 L C 1.117 177.976 176.870 -0.018 0.000 1.158 95 L CA 0.195 55.033 54.840 -0.003 0.000 0.819 95 L CB 1.037 43.079 42.059 -0.030 0.000 1.112 95 L HN 0.079 nan 8.230 nan 0.000 0.458 96 K N 2.033 122.423 120.400 -0.016 0.000 2.424 96 K HA 0.228 4.544 4.320 -0.007 0.000 0.198 96 K C 1.404 177.988 176.600 -0.027 0.000 1.190 96 K CA 0.215 56.488 56.287 -0.023 0.000 0.935 96 K CB 0.507 32.996 32.500 -0.017 0.000 1.087 96 K HN 0.478 nan 8.250 nan 0.000 0.524 97 L N 0.536 121.743 121.223 -0.027 0.000 2.357 97 L HA 0.125 4.461 4.340 -0.007 0.000 0.211 97 L C 1.281 178.138 176.870 -0.022 0.000 1.075 97 L CA 0.750 55.573 54.840 -0.028 0.000 0.830 97 L CB 0.212 42.251 42.059 -0.034 0.000 0.996 97 L HN -0.024 nan 8.230 nan 0.000 0.467 98 K N -0.499 119.891 120.400 -0.015 0.000 2.438 98 K HA 0.081 4.397 4.320 -0.007 0.000 0.205 98 K C 1.418 178.010 176.600 -0.013 0.000 1.033 98 K CA -0.144 56.142 56.287 -0.003 0.000 1.089 98 K CB 0.717 33.233 32.500 0.026 0.000 0.857 98 K HN 0.120 nan 8.250 nan 0.000 0.522 99 Q N 1.757 121.537 119.800 -0.033 0.000 2.084 99 Q HA -0.143 4.193 4.340 -0.007 0.000 0.202 99 Q C 1.449 177.413 176.000 -0.059 0.000 0.978 99 Q CA 1.559 57.329 55.803 -0.055 0.000 0.844 99 Q CB 0.274 28.972 28.738 -0.067 0.000 0.898 99 Q HN 0.166 nan 8.270 nan 0.000 0.426 100 K N -0.105 120.265 120.400 -0.050 0.000 2.057 100 K HA -0.191 4.125 4.320 -0.007 0.000 0.207 100 K C 2.168 178.741 176.600 -0.046 0.000 1.049 100 K CA 1.529 57.782 56.287 -0.056 0.000 0.931 100 K CB 0.001 32.471 32.500 -0.049 0.000 0.714 100 K HN 0.208 nan 8.250 nan 0.000 0.440 101 Q N 0.433 120.220 119.800 -0.023 0.000 2.061 101 Q HA -0.144 4.191 4.340 -0.007 0.000 0.204 101 Q C 2.056 178.056 176.000 -0.000 0.000 0.984 101 Q CA 1.932 57.734 55.803 -0.001 0.000 0.846 101 Q CB -0.370 28.381 28.738 0.021 0.000 0.902 101 Q HN 0.350 nan 8.270 nan 0.000 0.421 102 A N 0.712 123.525 122.820 -0.013 0.000 1.902 102 A HA -0.244 4.072 4.320 -0.007 0.000 0.217 102 A C 1.737 179.285 177.584 -0.060 0.000 1.181 102 A CA 1.883 53.901 52.037 -0.031 0.000 0.623 102 A CB -0.771 18.186 19.000 -0.071 0.000 0.818 102 A HN 0.487 nan 8.150 nan 0.000 0.443 103 N N -0.459 118.193 118.700 -0.079 0.000 2.244 103 N HA -0.002 4.733 4.740 -0.007 0.000 0.183 103 N C 1.543 176.993 175.510 -0.099 0.000 1.016 103 N CA 0.937 53.927 53.050 -0.101 0.000 0.866 103 N CB -0.214 38.205 38.487 -0.114 0.000 0.980 103 N HN 0.429 nan 8.380 nan 0.000 0.430 104 L N 0.083 121.257 121.223 -0.081 0.000 2.109 104 L HA -0.089 4.247 4.340 -0.007 0.000 0.207 104 L C 2.055 178.929 176.870 0.006 0.000 1.086 104 L CA 0.592 55.386 54.840 -0.077 0.000 0.760 104 L CB -0.209 41.825 42.059 -0.042 0.000 0.910 104 L HN 0.065 nan 8.230 nan 0.000 0.437 105 V N 0.033 119.962 119.914 0.026 0.000 2.358 105 V HA -0.280 3.836 4.120 -0.007 0.000 0.246 105 V C 2.389 178.532 176.094 0.081 0.000 1.047 105 V CA 1.548 63.891 62.300 0.072 0.000 1.035 105 V CB -0.313 31.556 31.823 0.076 0.000 0.658 105 V HN 0.334 nan 8.190 nan 0.000 0.452 106 L N -0.189 121.048 121.223 0.022 0.000 2.043 106 L HA -0.266 4.070 4.340 -0.007 0.000 0.212 106 L C 2.610 179.539 176.870 0.097 0.000 1.075 106 L CA 2.092 56.952 54.840 0.032 0.000 0.752 106 L CB -0.658 41.343 42.059 -0.097 0.000 0.891 106 L HN 0.325 nan 8.230 nan 0.000 0.432 107 K N 0.690 121.101 120.400 0.017 0.000 2.057 107 K HA -0.159 4.157 4.320 -0.007 0.000 0.206 107 K C 2.120 178.835 176.600 0.192 0.000 1.050 107 K CA 1.223 57.502 56.287 -0.014 0.000 0.935 107 K CB -0.053 32.268 32.500 -0.298 0.000 0.715 107 K HN 0.209 nan 8.250 nan 0.000 0.439 108 I N 1.040 121.768 120.570 0.264 0.000 2.163 108 I HA -0.328 3.838 4.170 -0.007 0.000 0.243 108 I C 2.290 178.551 176.117 0.239 0.000 1.085 108 I CA 1.341 62.852 61.300 0.352 0.000 1.347 108 I CB -0.230 37.927 38.000 0.262 0.000 1.044 108 I HN 0.184 nan 8.210 nan 0.000 0.408 109 I N 0.515 121.208 120.570 0.205 0.000 2.179 109 I HA -0.280 3.886 4.170 -0.007 0.000 0.242 109 I C 2.401 178.609 176.117 0.150 0.000 1.088 109 I CA 1.520 62.931 61.300 0.184 0.000 1.357 109 I CB -0.342 37.805 38.000 0.245 0.000 1.051 109 I HN 0.217 nan 8.210 nan 0.000 0.409 110 E N 0.235 120.534 120.200 0.164 0.000 2.160 110 E HA -0.239 4.107 4.350 -0.007 0.000 0.195 110 E C 1.814 178.491 176.600 0.129 0.000 0.991 110 E CA 0.864 57.333 56.400 0.115 0.000 0.810 110 E CB 0.026 29.800 29.700 0.123 0.000 0.742 110 E HN 0.434 nan 8.360 nan 0.000 0.466 111 Q N -0.120 119.794 119.800 0.189 0.000 2.403 111 Q HA 0.076 4.412 4.340 -0.007 0.000 0.203 111 Q C 1.984 178.065 176.000 0.134 0.000 0.932 111 Q CA 0.190 56.102 55.803 0.182 0.000 0.945 111 Q CB 0.290 29.191 28.738 0.271 0.000 1.045 111 Q HN 0.390 nan 8.270 nan 0.000 0.511 112 L N 0.877 122.178 121.223 0.130 0.000 2.012 112 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 112 L C -0.525 176.421 176.870 0.126 0.000 1.073 112 L CA 1.544 56.461 54.840 0.129 0.000 0.748 112 L CB -1.745 40.388 42.059 0.123 0.000 0.891 112 L HN 0.149 nan 8.230 nan 0.000 0.431 113 P HA -0.204 nan 4.420 nan 0.000 0.214 113 P C 1.908 179.267 177.300 0.099 0.000 1.163 113 P CA 1.838 64.991 63.100 0.088 0.000 0.883 113 P CB -0.053 31.686 31.700 0.065 0.000 0.788 114 S N -0.455 115.303 115.700 0.096 0.000 2.387 114 S HA -0.219 4.247 4.470 -0.007 0.000 0.230 114 S C 1.952 176.626 174.600 0.122 0.000 1.035 114 S CA 1.556 59.813 58.200 0.096 0.000 1.014 114 S CB -1.129 62.122 63.200 0.085 0.000 0.836 114 S HN 0.109 nan 8.310 nan 0.000 0.466 115 A N 0.547 123.455 122.820 0.146 0.000 2.119 115 A HA 0.135 4.451 4.320 -0.007 0.000 0.217 115 A C 2.125 179.931 177.584 0.370 0.000 1.153 115 A CA 0.959 53.127 52.037 0.220 0.000 0.692 115 A CB -0.367 18.755 19.000 0.204 0.000 0.799 115 A HN 0.615 nan 8.150 nan 0.000 0.458 116 K N -0.217 120.344 120.400 0.269 0.000 2.366 116 K HA -0.050 4.266 4.320 -0.007 0.000 0.198 116 K C 1.068 177.788 176.600 0.199 0.000 1.044 116 K CA 1.178 57.597 56.287 0.220 0.000 0.973 116 K CB 0.060 32.631 32.500 0.119 0.000 0.767 116 K HN 0.650 nan 8.250 nan 0.000 0.475 117 E N -0.416 119.917 120.200 0.222 0.000 2.460 117 E HA 0.025 4.371 4.350 -0.007 0.000 0.200 117 E C 0.077 176.829 176.600 0.252 0.000 1.011 117 E CA -0.008 56.495 56.400 0.171 0.000 0.912 117 E CB 0.993 30.758 29.700 0.108 0.000 0.953 117 E HN -0.072 nan 8.360 nan 0.000 0.494 118 S N 0.868 116.764 115.700 0.326 0.000 2.572 118 S HA 0.269 4.735 4.470 -0.007 0.000 0.274 118 S C -2.458 172.093 174.600 -0.082 0.000 1.150 118 S CA -1.511 56.792 58.200 0.172 0.000 0.944 118 S CB 1.705 64.950 63.200 0.076 0.000 1.071 118 S HN -0.267 nan 8.310 nan 0.000 0.479 119 P HA 0.101 nan 4.420 nan 0.000 0.221 119 P C 0.736 177.819 177.300 -0.362 0.000 1.155 119 P CA 0.746 63.356 63.100 -0.817 0.000 0.812 119 P CB 0.092 31.475 31.700 -0.527 0.000 0.801 120 D N 0.531 120.819 120.400 -0.187 0.000 2.106 120 D HA -0.173 4.463 4.640 -0.007 0.000 0.191 120 D C 1.882 178.095 176.300 -0.144 0.000 0.997 120 D CA 1.448 55.370 54.000 -0.130 0.000 0.834 120 D CB -0.367 40.389 40.800 -0.074 0.000 0.956 120 D HN 0.134 nan 8.370 nan 0.000 0.448 121 K N -0.722 119.612 120.400 -0.110 0.000 2.057 121 K HA -0.097 4.219 4.320 -0.007 0.000 0.206 121 K C 2.013 178.520 176.600 -0.155 0.000 1.050 121 K CA 0.555 56.776 56.287 -0.110 0.000 0.935 121 K CB -0.303 32.182 32.500 -0.024 0.000 0.715 121 K HN 0.068 nan 8.250 nan 0.000 0.439 122 F N 1.642 121.422 119.950 -0.283 0.000 2.095 122 F HA -0.221 4.302 4.527 -0.006 0.000 0.298 122 F C 1.782 177.391 175.800 -0.318 0.000 1.104 122 F CA 1.391 59.222 58.000 -0.281 0.000 1.232 122 F CB -0.317 38.438 39.000 -0.408 0.000 0.987 122 F HN -0.066 nan 8.300 nan 0.000 0.475 123 L N 0.138 121.213 121.223 -0.247 0.000 2.013 123 L HA -0.289 4.047 4.340 -0.007 0.000 0.212 123 L C 2.584 179.203 176.870 -0.418 0.000 1.073 123 L CA 2.178 56.832 54.840 -0.310 0.000 0.753 123 L CB -0.711 41.230 42.059 -0.197 0.000 0.890 123 L HN 0.308 nan 8.230 nan 0.000 0.432 124 E N -0.393 119.549 120.200 -0.430 0.000 2.077 124 E HA -0.209 4.136 4.350 -0.007 0.000 0.193 124 E C 2.124 178.083 176.600 -1.069 0.000 0.989 124 E CA 1.624 57.680 56.400 -0.574 0.000 0.800 124 E CB 0.081 29.501 29.700 -0.467 0.000 0.746 124 E HN 0.298 nan 8.360 nan 0.000 0.452 125 V N 0.610 119.901 119.914 -1.039 0.000 2.407 125 V HA -0.306 3.810 4.120 -0.007 0.000 0.248 125 V C 2.515 178.194 176.094 -0.692 0.000 1.055 125 V CA 1.568 63.213 62.300 -1.091 0.000 1.049 125 V CB -0.467 30.971 31.823 -0.641 0.000 0.662 125 V HN 0.554 nan 8.190 nan 0.000 0.455 126 C N 0.715 119.619 119.300 -0.661 0.000 2.422 126 C HA -0.154 4.302 4.460 -0.007 0.000 0.279 126 C C 3.141 177.952 174.990 -0.297 0.000 1.305 126 C CA 1.691 60.423 59.018 -0.476 0.000 1.757 126 C CB -1.355 26.076 27.740 -0.514 0.000 1.962 126 C HN 0.790 nan 8.230 nan 0.000 0.499 127 T N -2.089 112.269 114.554 -0.327 0.000 2.915 127 T HA -0.158 4.188 4.350 -0.007 0.000 0.269 127 T C 1.425 176.157 174.700 0.054 0.000 1.071 127 T CA 1.175 63.190 62.100 -0.141 0.000 1.132 127 T CB -0.332 68.471 68.868 -0.109 0.000 0.878 127 T HN 0.608 nan 8.240 nan 0.000 0.479 128 W N 1.058 122.304 121.300 -0.089 0.000 2.518 128 W HA 0.272 4.927 4.660 -0.008 0.000 0.273 128 W C 2.316 178.797 176.519 -0.063 0.000 1.247 128 W CA -0.934 56.372 57.345 -0.066 0.000 1.288 128 W CB -1.282 28.144 29.460 -0.057 0.000 1.107 128 W HN 0.177 nan 8.180 nan 0.000 0.586 129 V N 0.873 120.846 119.914 0.099 0.000 2.358 129 V HA -0.270 3.846 4.120 -0.007 0.000 0.246 129 V C 2.074 178.181 176.094 0.021 0.000 1.047 129 V CA 2.191 64.510 62.300 0.032 0.000 1.035 129 V CB -0.826 30.968 31.823 -0.050 0.000 0.658 129 V HN -0.041 nan 8.190 nan 0.000 0.452 130 D N -0.069 120.332 120.400 0.001 0.000 2.116 130 D HA -0.238 4.398 4.640 -0.007 0.000 0.193 130 D C 2.306 178.620 176.300 0.024 0.000 0.998 130 D CA 1.547 55.548 54.000 0.002 0.000 0.836 130 D CB -0.294 40.500 40.800 -0.009 0.000 0.951 130 D HN 0.538 nan 8.370 nan 0.000 0.449 131 Q N -0.098 119.735 119.800 0.056 0.000 2.124 131 Q HA -0.080 4.255 4.340 -0.007 0.000 0.202 131 Q C 2.504 178.521 176.000 0.029 0.000 0.977 131 Q CA 0.707 56.538 55.803 0.045 0.000 0.850 131 Q CB -0.029 28.746 28.738 0.062 0.000 0.901 131 Q HN 0.361 nan 8.270 nan 0.000 0.429 132 I N 0.530 121.124 120.570 0.039 0.000 2.179 132 I HA -0.290 3.876 4.170 -0.007 0.000 0.242 132 I C 2.410 178.537 176.117 0.017 0.000 1.088 132 I CA 0.993 62.309 61.300 0.028 0.000 1.357 132 I CB -0.403 37.622 38.000 0.041 0.000 1.051 132 I HN 0.178 nan 8.210 nan 0.000 0.409 133 A N 0.679 123.507 122.820 0.015 0.000 1.940 133 A HA -0.192 4.124 4.320 -0.007 0.000 0.219 133 A C 2.517 180.102 177.584 0.002 0.000 1.176 133 A CA 1.925 53.966 52.037 0.006 0.000 0.631 133 A CB -0.822 18.179 19.000 0.002 0.000 0.814 133 A HN 0.451 nan 8.150 nan 0.000 0.446 134 A N -0.387 122.435 122.820 0.003 0.000 1.930 134 A HA 0.009 4.325 4.320 -0.007 0.000 0.217 134 A C 2.139 179.721 177.584 -0.004 0.000 1.175 134 A CA 1.411 53.447 52.037 -0.001 0.000 0.627 134 A CB -0.528 18.473 19.000 0.001 0.000 0.815 134 A HN 0.475 nan 8.150 nan 0.000 0.443 135 L N -0.189 121.032 121.223 -0.003 0.000 2.093 135 L HA -0.101 4.235 4.340 -0.007 0.000 0.208 135 L C 0.696 177.561 176.870 -0.009 0.000 1.085 135 L CA 0.195 55.030 54.840 -0.008 0.000 0.755 135 L CB -0.689 41.365 42.059 -0.008 0.000 0.904 135 L HN 0.321 nan 8.230 nan 0.000 0.435 136 N N 0.355 119.051 118.700 -0.005 0.000 2.288 136 N HA -0.023 4.712 4.740 -0.007 0.000 0.237 136 N C -0.192 175.311 175.510 -0.013 0.000 1.311 136 N CA 0.080 53.125 53.050 -0.009 0.000 0.909 136 N CB 0.156 38.641 38.487 -0.005 0.000 1.167 136 N HN -0.037 nan 8.380 nan 0.000 0.476 137 D N -0.249 120.141 120.400 -0.017 0.000 2.713 137 D HA 0.004 4.639 4.640 -0.007 0.000 0.229 137 D C -0.103 176.188 176.300 -0.015 0.000 1.136 137 D CA 0.159 54.148 54.000 -0.017 0.000 1.010 137 D CB -0.464 40.322 40.800 -0.023 0.000 1.084 137 D HN 0.203 nan 8.370 nan 0.000 0.495 138 S N 0.840 116.533 115.700 -0.011 0.000 2.528 138 S HA 0.170 4.636 4.470 -0.007 0.000 0.277 138 S C 0.963 175.558 174.600 -0.008 0.000 1.297 138 S CA -0.101 58.094 58.200 -0.009 0.000 1.052 138 S CB 0.841 64.037 63.200 -0.006 0.000 0.917 138 S HN 0.244 nan 8.310 nan 0.000 0.492 139 K N 1.760 122.155 120.400 -0.008 0.000 2.562 139 K HA 0.103 4.419 4.320 -0.007 0.000 0.218 139 K C 0.603 177.200 176.600 -0.004 0.000 1.374 139 K CA 0.368 56.651 56.287 -0.007 0.000 0.996 139 K CB 0.841 33.336 32.500 -0.009 0.000 1.127 139 K HN 0.722 nan 8.250 nan 0.000 0.603 140 T N -1.546 113.007 114.554 -0.003 0.000 3.337 140 T HA 0.243 4.589 4.350 -0.007 0.000 0.299 140 T C 0.080 174.781 174.700 0.002 0.000 0.998 140 T CA -0.552 61.547 62.100 -0.000 0.000 0.948 140 T CB 0.191 69.059 68.868 -0.000 0.000 1.170 140 T HN -0.061 nan 8.240 nan 0.000 0.508 141 R N 1.242 121.743 120.500 0.001 0.000 2.543 141 R HA 0.374 4.709 4.340 -0.007 0.000 0.277 141 R C 0.667 176.969 176.300 0.004 0.000 1.074 141 R CA -0.006 56.096 56.100 0.002 0.000 1.076 141 R CB 0.563 30.862 30.300 -0.001 0.000 0.993 141 R HN 0.210 nan 8.270 nan 0.000 0.459 142 K N 0.882 121.288 120.400 0.009 0.000 2.418 142 K HA 0.122 4.438 4.320 -0.007 0.000 0.208 142 K C -0.172 176.436 176.600 0.014 0.000 1.261 142 K CA 0.315 56.610 56.287 0.013 0.000 0.874 142 K CB 0.697 33.210 32.500 0.021 0.000 1.451 142 K HN 0.502 nan 8.250 nan 0.000 0.466 143 T N 2.753 117.318 114.554 0.019 0.000 2.749 143 T HA 0.189 4.535 4.350 -0.007 0.000 0.295 143 T C 0.084 174.772 174.700 -0.020 0.000 0.936 143 T CA -0.257 61.854 62.100 0.018 0.000 1.060 143 T CB 1.197 70.100 68.868 0.058 0.000 0.904 143 T HN 0.319 nan 8.240 nan 0.000 0.500 144 T N -1.094 113.435 114.554 -0.043 0.000 2.858 144 T HA 0.449 4.795 4.350 -0.007 0.000 0.285 144 T C 1.754 176.386 174.700 -0.113 0.000 1.052 144 T CA -0.205 61.855 62.100 -0.066 0.000 1.009 144 T CB 1.208 70.049 68.868 -0.045 0.000 1.241 144 T HN 0.345 nan 8.240 nan 0.000 0.542 145 S N -0.085 115.541 115.700 -0.124 0.000 2.400 145 S HA -0.148 4.318 4.470 -0.007 0.000 0.232 145 S C 1.568 176.093 174.600 -0.125 0.000 1.025 145 S CA 1.024 59.127 58.200 -0.161 0.000 0.993 145 S CB -0.746 62.357 63.200 -0.161 0.000 0.808 145 S HN 0.684 nan 8.310 nan 0.000 0.478 146 E N 1.432 121.582 120.200 -0.083 0.000 2.106 146 E HA -0.061 4.285 4.350 -0.007 0.000 0.192 146 E C 2.280 178.852 176.600 -0.047 0.000 0.984 146 E CA 1.524 57.890 56.400 -0.057 0.000 0.806 146 E CB -1.077 28.602 29.700 -0.036 0.000 0.750 146 E HN 0.692 nan 8.360 nan 0.000 0.458 147 T N 1.254 115.779 114.554 -0.049 0.000 2.665 147 T HA -0.138 4.208 4.350 -0.007 0.000 0.268 147 T C 2.171 176.845 174.700 -0.045 0.000 1.035 147 T CA 1.603 63.691 62.100 -0.020 0.000 1.151 147 T CB -0.394 68.471 68.868 -0.005 0.000 0.862 147 T HN -0.015 nan 8.240 nan 0.000 0.438 148 V N 1.388 121.192 119.914 -0.183 0.000 2.295 148 V HA -0.174 3.942 4.120 -0.007 0.000 0.246 148 V C 2.546 178.610 176.094 -0.051 0.000 1.049 148 V CA 1.815 63.972 62.300 -0.238 0.000 1.024 148 V CB -0.684 30.952 31.823 -0.311 0.000 0.648 148 V HN 0.351 nan 8.190 nan 0.000 0.447 149 R N 0.771 121.233 120.500 -0.062 0.000 2.267 149 R HA -0.219 4.117 4.340 -0.007 0.000 0.259 149 R C 1.662 177.961 176.300 -0.001 0.000 1.192 149 R CA 1.361 57.439 56.100 -0.036 0.000 1.013 149 R CB -0.497 29.776 30.300 -0.045 0.000 0.877 149 R HN 0.530 nan 8.270 nan 0.000 0.474 150 A N 0.486 123.319 122.820 0.022 0.000 2.081 150 A HA 0.010 4.325 4.320 -0.007 0.000 0.213 150 A C 1.410 179.046 177.584 0.088 0.000 1.374 150 A CA 0.859 52.929 52.037 0.055 0.000 1.203 150 A CB -0.609 18.432 19.000 0.069 0.000 0.786 150 A HN 0.297 nan 8.150 nan 0.000 0.535 151 V N -3.636 116.320 119.914 0.071 0.000 3.623 151 V HA 0.160 4.276 4.120 -0.007 0.000 0.271 151 V C 0.487 176.606 176.094 0.042 0.000 1.248 151 V CA -0.382 61.963 62.300 0.074 0.000 1.156 151 V CB -1.069 30.783 31.823 0.048 0.000 0.870 151 V HN 0.267 nan 8.190 nan 0.000 0.453 152 L N 2.871 124.110 121.223 0.027 0.000 2.597 152 L HA 0.464 4.800 4.340 -0.007 0.000 0.271 152 L C -0.142 176.744 176.870 0.027 0.000 1.157 152 L CA 0.928 55.780 54.840 0.019 0.000 0.928 152 L CB -1.583 40.483 42.059 0.011 0.000 1.216 152 L HN 0.566 nan 8.230 nan 0.000 0.481 153 D N 0.000 120.416 120.400 0.026 0.000 6.856 153 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 153 D CA 0.000 54.019 54.000 0.032 0.000 0.868 153 D CB 0.000 40.825 40.800 0.043 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683