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 2vbl_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIEPNA SYKFKHRLKL TFKVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDEG SVSNYILSEI KPLRNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKITEQ 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 0.000 175.450 175.510 -0.100 0.000 1.280 2 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 2 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 3 T N 2.176 116.639 114.554 -0.152 0.000 2.902 3 T HA 0.117 4.472 4.350 0.009 0.000 0.301 3 T C 0.175 174.589 174.700 -0.477 0.000 1.012 3 T CA 0.211 62.122 62.100 -0.315 0.000 1.151 3 T CB 0.223 68.857 68.868 -0.390 0.000 0.946 3 T HN 0.036 nan 8.240 nan 0.000 0.542 4 K N 3.518 123.685 120.400 -0.389 0.000 2.240 4 K HA 0.291 4.617 4.320 0.009 0.000 0.271 4 K C -0.810 175.602 176.600 -0.313 0.000 1.018 4 K CA -0.480 55.636 56.287 -0.285 0.000 0.874 4 K CB 1.174 33.609 32.500 -0.108 0.000 1.098 4 K HN 0.519 nan 8.250 nan 0.000 0.458 5 Y N 1.026 121.384 120.300 0.097 0.000 2.310 5 Y HA 0.100 4.655 4.550 0.009 0.000 0.326 5 Y C 1.281 177.254 175.900 0.121 0.000 1.151 5 Y CA -0.552 57.619 58.100 0.120 0.000 1.195 5 Y CB 0.606 39.247 38.460 0.302 0.000 1.210 5 Y HN 0.523 nan 8.280 nan 0.000 0.483 6 N N 3.077 121.920 118.700 0.239 0.000 2.412 6 N HA -0.111 4.634 4.740 0.009 0.000 0.258 6 N C 1.091 176.716 175.510 0.191 0.000 1.236 6 N CA 0.244 53.394 53.050 0.166 0.000 0.882 6 N CB 0.677 39.225 38.487 0.103 0.000 1.066 6 N HN 0.861 nan 8.380 nan 0.000 0.465 7 K N 3.512 123.967 120.400 0.091 0.000 2.063 7 K HA -0.160 4.166 4.320 0.009 0.000 0.208 7 K C 1.239 177.767 176.600 -0.120 0.000 1.048 7 K CA 1.440 57.708 56.287 -0.031 0.000 0.928 7 K CB 0.098 32.594 32.500 -0.007 0.000 0.713 7 K HN 0.637 nan 8.250 nan 0.000 0.442 8 E N -0.361 119.832 120.200 -0.011 0.000 2.150 8 E HA -0.189 4.166 4.350 0.009 0.000 0.193 8 E C 1.825 178.453 176.600 0.045 0.000 0.985 8 E CA 0.954 57.351 56.400 -0.006 0.000 0.814 8 E CB -0.181 29.537 29.700 0.029 0.000 0.752 8 E HN 0.336 nan 8.360 nan 0.000 0.466 9 F N 1.691 121.613 119.950 -0.047 0.000 2.102 9 F HA -0.165 4.367 4.527 0.008 0.000 0.298 9 F C 1.910 177.702 175.800 -0.012 0.000 1.105 9 F CA 1.310 59.299 58.000 -0.017 0.000 1.239 9 F CB -0.232 38.767 39.000 -0.002 0.000 0.991 9 F HN -0.118 nan 8.300 nan 0.000 0.474 10 L N -0.242 120.874 121.223 -0.178 0.000 2.046 10 L HA -0.218 4.127 4.340 0.009 0.000 0.208 10 L C 2.547 179.159 176.870 -0.430 0.000 1.077 10 L CA 1.085 55.713 54.840 -0.353 0.000 0.747 10 L CB -0.820 41.124 42.059 -0.192 0.000 0.896 10 L HN 0.239 nan 8.230 nan 0.000 0.432 11 L N -1.416 119.494 121.223 -0.521 0.000 1.994 11 L HA -0.285 4.060 4.340 0.009 0.000 0.208 11 L C 2.648 179.439 176.870 -0.133 0.000 1.071 11 L CA 1.632 56.243 54.840 -0.381 0.000 0.745 11 L CB -0.661 41.208 42.059 -0.317 0.000 0.892 11 L HN 0.185 nan 8.230 nan 0.000 0.431 12 Y N 0.135 120.332 120.300 -0.171 0.000 2.128 12 Y HA -0.334 4.220 4.550 0.008 0.000 0.284 12 Y C 2.401 178.261 175.900 -0.067 0.000 1.154 12 Y CA 1.819 59.872 58.100 -0.079 0.000 1.149 12 Y CB -0.139 38.290 38.460 -0.052 0.000 0.976 12 Y HN 0.064 nan 8.280 nan 0.000 0.505 13 L N 0.645 121.832 121.223 -0.061 0.000 2.141 13 L HA -0.054 4.291 4.340 0.009 0.000 0.209 13 L C 2.429 179.271 176.870 -0.045 0.000 1.094 13 L CA 1.942 56.718 54.840 -0.107 0.000 0.763 13 L CB -1.294 40.499 42.059 -0.443 0.000 0.908 13 L HN 0.319 nan 8.230 nan 0.000 0.437 14 A N -0.578 122.192 122.820 -0.083 0.000 1.902 14 A HA -0.079 4.246 4.320 0.009 0.000 0.217 14 A C 2.353 179.925 177.584 -0.020 0.000 1.181 14 A CA 1.554 53.586 52.037 -0.010 0.000 0.623 14 A CB -1.532 17.497 19.000 0.048 0.000 0.818 14 A HN 0.502 nan 8.150 nan 0.000 0.443 15 G N -1.499 107.251 108.800 -0.084 0.000 2.421 15 G HA2 -0.232 3.733 3.960 0.009 0.000 0.216 15 G HA3 -0.232 3.733 3.960 0.009 0.000 0.216 15 G C 1.475 176.292 174.900 -0.138 0.000 1.171 15 G CA 1.129 46.156 45.100 -0.122 0.000 0.775 15 G HN 0.460 nan 8.290 nan 0.000 0.543 16 F N 0.861 120.631 119.950 -0.300 0.000 2.186 16 F HA -0.020 4.511 4.527 0.007 0.000 0.299 16 F C 2.690 178.446 175.800 -0.074 0.000 1.090 16 F CA 0.967 58.837 58.000 -0.217 0.000 1.307 16 F CB 0.043 38.946 39.000 -0.160 0.000 1.019 16 F HN 0.002 nan 8.300 nan 0.000 0.489 17 V N -0.081 119.915 119.914 0.138 0.000 2.358 17 V HA -0.274 3.851 4.120 0.009 0.000 0.246 17 V C 1.979 178.081 176.094 0.012 0.000 1.047 17 V CA 2.116 64.502 62.300 0.143 0.000 1.035 17 V CB -0.597 31.403 31.823 0.295 0.000 0.658 17 V HN 0.219 nan 8.190 nan 0.000 0.452 18 D N 0.349 120.736 120.400 -0.021 0.000 2.218 18 D HA -0.099 4.546 4.640 0.009 0.000 0.204 18 D C 2.048 178.282 176.300 -0.110 0.000 0.976 18 D CA 1.530 55.501 54.000 -0.048 0.000 0.853 18 D CB -0.272 40.499 40.800 -0.048 0.000 0.939 18 D HN 0.486 nan 8.370 nan 0.000 0.481 19 G N -0.021 108.661 108.800 -0.197 0.000 2.473 19 G HA2 -0.133 3.832 3.960 0.009 0.000 0.212 19 G HA3 -0.133 3.832 3.960 0.009 0.000 0.212 19 G C 1.101 175.824 174.900 -0.296 0.000 1.211 19 G CA 0.330 45.266 45.100 -0.274 0.000 0.813 19 G HN 0.078 nan 8.290 nan 0.000 0.541 20 D N 0.176 120.323 120.400 -0.421 0.000 2.433 20 D HA 0.231 4.876 4.640 0.009 0.000 0.211 20 D C 1.212 177.416 176.300 -0.160 0.000 1.114 20 D CA 0.031 53.834 54.000 -0.329 0.000 0.837 20 D CB 0.797 41.300 40.800 -0.495 0.000 0.984 20 D HN 0.264 nan 8.370 nan 0.000 0.505 21 G N -0.378 108.356 108.800 -0.111 0.000 2.522 21 G HA2 0.478 4.444 3.960 0.009 0.000 0.304 21 G HA3 0.478 4.444 3.960 0.009 0.000 0.304 21 G C -0.660 174.190 174.900 -0.084 0.000 1.210 21 G CA -0.302 44.747 45.100 -0.085 0.000 0.960 21 G HN 0.017 nan 8.290 nan 0.000 0.497 22 S N -1.084 114.545 115.700 -0.119 0.000 2.566 22 S HA 0.491 4.966 4.470 0.009 0.000 0.273 22 S C -1.009 173.590 174.600 -0.001 0.000 1.157 22 S CA -0.643 57.524 58.200 -0.055 0.000 0.938 22 S CB 0.861 64.019 63.200 -0.071 0.000 1.087 22 S HN 0.440 nan 8.310 nan 0.000 0.474 23 I N 5.442 126.059 120.570 0.078 0.000 2.330 23 I HA 0.447 4.622 4.170 0.009 0.000 0.286 23 I C -0.749 175.417 176.117 0.081 0.000 1.025 23 I CA -0.410 60.973 61.300 0.139 0.000 1.197 23 I CB 1.055 39.155 38.000 0.168 0.000 1.358 23 I HN 0.515 nan 8.210 nan 0.000 0.467 24 I N 6.027 126.642 120.570 0.075 0.000 2.362 24 I HA 0.566 4.741 4.170 0.009 0.000 0.289 24 I C 0.150 176.301 176.117 0.056 0.000 0.994 24 I CA -0.399 60.929 61.300 0.047 0.000 1.158 24 I CB 1.736 39.751 38.000 0.025 0.000 1.315 24 I HN 0.549 nan 8.210 nan 0.000 0.451 25 A N 6.505 129.352 122.820 0.046 0.000 2.331 25 A HA 0.769 5.094 4.320 0.009 0.000 0.320 25 A C -0.705 176.894 177.584 0.025 0.000 1.138 25 A CA -0.480 51.583 52.037 0.044 0.000 0.790 25 A CB 1.076 20.106 19.000 0.050 0.000 1.206 25 A HN 0.740 nan 8.150 nan 0.000 0.470 26 Q N 0.920 120.733 119.800 0.022 0.000 2.413 26 Q HA 0.627 4.972 4.340 0.009 0.000 0.276 26 Q C -1.404 174.599 176.000 0.005 0.000 1.099 26 Q CA -0.539 55.272 55.803 0.013 0.000 0.814 26 Q CB 2.804 31.554 28.738 0.021 0.000 1.379 26 Q HN 0.722 nan 8.270 nan 0.000 0.436 27 I N 1.274 121.844 120.570 0.000 0.000 2.354 27 I HA 0.256 4.431 4.170 0.009 0.000 0.286 27 I C -0.349 175.811 176.117 0.071 0.000 1.007 27 I CA -0.342 60.967 61.300 0.015 0.000 1.167 27 I CB 1.404 39.371 38.000 -0.055 0.000 1.320 27 I HN 0.509 nan 8.210 nan 0.000 0.458 28 E N 9.036 129.281 120.200 0.075 0.000 2.134 28 E HA 0.398 4.753 4.350 0.009 0.000 0.278 28 E C -2.460 174.193 176.600 0.088 0.000 0.959 28 E CA -2.149 54.288 56.400 0.061 0.000 0.783 28 E CB 1.483 31.180 29.700 -0.005 0.000 1.095 28 E HN 0.214 nan 8.360 nan 0.000 0.399 29 P HA 0.145 nan 4.420 nan 0.000 0.276 29 P C -1.065 176.191 177.300 -0.075 0.000 1.230 29 P CA -0.223 62.837 63.100 -0.067 0.000 0.776 29 P CB 0.621 32.313 31.700 -0.013 0.000 0.888 30 N N 1.792 120.424 118.700 -0.112 0.000 3.063 30 N HA 0.179 4.924 4.740 0.009 0.000 0.242 30 N C -0.005 175.556 175.510 0.085 0.000 1.146 30 N CA -0.335 52.750 53.050 0.059 0.000 0.974 30 N CB 1.179 39.810 38.487 0.240 0.000 1.584 30 N HN 0.227 nan 8.380 nan 0.000 0.636 31 A N 1.927 124.762 122.820 0.025 0.000 2.209 31 A HA -0.015 4.311 4.320 0.009 0.000 0.212 31 A C 1.632 179.221 177.584 0.008 0.000 1.158 31 A CA 1.413 53.447 52.037 -0.004 0.000 0.742 31 A CB -0.215 18.775 19.000 -0.016 0.000 0.790 31 A HN 0.706 nan 8.150 nan 0.000 0.472 32 S N -1.534 114.180 115.700 0.023 0.000 2.575 32 S HA 0.225 4.700 4.470 0.009 0.000 0.215 32 S C 0.135 174.629 174.600 -0.177 0.000 0.966 32 S CA -0.462 57.686 58.200 -0.085 0.000 0.911 32 S CB -0.440 62.678 63.200 -0.136 0.000 0.780 32 S HN 0.378 nan 8.310 nan 0.000 0.514 33 Y N 1.641 121.893 120.300 -0.081 0.000 2.403 33 Y HA 0.487 5.041 4.550 0.008 0.000 0.323 33 Y C 1.519 177.320 175.900 -0.166 0.000 1.226 33 Y CA -1.152 56.884 58.100 -0.106 0.000 1.235 33 Y CB 1.007 39.423 38.460 -0.072 0.000 1.248 33 Y HN -0.013 nan 8.280 nan 0.000 0.489 34 K N 0.693 121.031 120.400 -0.104 0.000 2.059 34 K HA -0.178 4.147 4.320 0.009 0.000 0.212 34 K C 0.336 176.691 176.600 -0.408 0.000 1.050 34 K CA 2.098 58.156 56.287 -0.382 0.000 0.927 34 K CB -0.219 31.874 32.500 -0.677 0.000 0.714 34 K HN 0.579 nan 8.250 nan 0.000 0.447 35 F N 1.079 120.934 119.950 -0.158 0.000 2.684 35 F HA 0.313 4.845 4.527 0.008 0.000 0.298 35 F C -0.097 175.722 175.800 0.032 0.000 1.120 35 F CA -0.430 57.480 58.000 -0.151 0.000 1.332 35 F CB 0.825 39.533 39.000 -0.486 0.000 0.986 35 F HN -0.028 nan 8.300 nan 0.000 0.524 36 K N -0.635 119.828 120.400 0.105 0.000 3.349 36 K HA -0.263 4.063 4.320 0.009 0.000 0.310 36 K C -0.845 175.535 176.600 -0.367 0.000 1.267 36 K CA 0.906 57.155 56.287 -0.063 0.000 0.920 36 K CB -2.438 30.005 32.500 -0.096 0.000 1.240 36 K HN 0.506 nan 8.250 nan 0.000 0.453 37 H N -1.137 117.983 119.070 0.084 0.000 3.016 37 H HA 0.648 5.209 4.556 0.009 0.000 0.362 37 H C -0.018 175.233 175.328 -0.127 0.000 1.233 37 H CA -0.958 55.114 56.048 0.039 0.000 1.124 37 H CB 1.495 31.395 29.762 0.232 0.000 1.850 37 H HN 0.177 nan 8.280 nan 0.000 0.549 38 R N 0.552 120.958 120.500 -0.156 0.000 2.867 38 R HA 0.669 5.014 4.340 0.009 0.000 0.268 38 R C -1.780 174.532 176.300 0.020 0.000 1.014 38 R CA -0.946 55.034 56.100 -0.201 0.000 0.946 38 R CB 1.058 30.871 30.300 -0.811 0.000 1.208 38 R HN 0.440 nan 8.270 nan 0.000 0.477 39 L N 0.889 122.163 121.223 0.085 0.000 2.307 39 L HA 0.564 4.909 4.340 0.009 0.000 0.282 39 L C -0.186 176.712 176.870 0.047 0.000 1.051 39 L CA -0.767 54.114 54.840 0.069 0.000 0.804 39 L CB 1.607 43.723 42.059 0.095 0.000 1.197 39 L HN 0.631 nan 8.230 nan 0.000 0.431 40 K N 2.929 123.354 120.400 0.041 0.000 2.426 40 K HA 0.568 4.893 4.320 0.009 0.000 0.254 40 K C -1.653 174.983 176.600 0.060 0.000 0.936 40 K CA -0.706 55.611 56.287 0.051 0.000 0.801 40 K CB 1.521 34.044 32.500 0.039 0.000 1.139 40 K HN 0.244 nan 8.250 nan 0.000 0.424 41 L N 2.955 124.224 121.223 0.077 0.000 2.333 41 L HA 0.511 4.857 4.340 0.009 0.000 0.280 41 L C -0.508 176.421 176.870 0.099 0.000 1.004 41 L CA -0.332 54.561 54.840 0.089 0.000 0.820 41 L CB 1.639 43.760 42.059 0.104 0.000 1.247 41 L HN 0.618 nan 8.230 nan 0.000 0.416 42 T N 3.211 117.826 114.554 0.101 0.000 2.886 42 T HA 0.482 4.837 4.350 0.009 0.000 0.292 42 T C -0.945 173.852 174.700 0.163 0.000 1.012 42 T CA -0.383 61.776 62.100 0.099 0.000 0.982 42 T CB 1.531 70.422 68.868 0.038 0.000 1.018 42 T HN 0.229 nan 8.240 nan 0.000 0.451 43 F N 3.449 123.426 119.950 0.045 0.000 2.427 43 F HA 0.719 5.253 4.527 0.011 0.000 0.346 43 F C -0.148 175.686 175.800 0.057 0.000 1.120 43 F CA -0.709 57.349 58.000 0.096 0.000 1.033 43 F CB 0.853 39.972 39.000 0.198 0.000 1.126 43 F HN 0.412 nan 8.300 nan 0.000 0.462 44 K N 5.768 125.757 120.400 -0.685 0.000 2.464 44 K HA 0.713 5.039 4.320 0.009 0.000 0.253 44 K C -2.333 173.939 176.600 -0.547 0.000 0.933 44 K CA -0.764 55.237 56.287 -0.477 0.000 0.801 44 K CB 2.246 34.609 32.500 -0.227 0.000 1.271 44 K HN 0.555 nan 8.250 nan 0.000 0.430 45 V N 2.899 122.660 119.914 -0.256 0.000 2.483 45 V HA 0.322 4.448 4.120 0.009 0.000 0.297 45 V C -0.591 175.520 176.094 0.027 0.000 1.027 45 V CA -0.714 61.544 62.300 -0.071 0.000 0.855 45 V CB 1.826 33.700 31.823 0.084 0.000 0.995 45 V HN 0.888 nan 8.190 nan 0.000 0.424 46 T N 4.529 119.091 114.554 0.013 0.000 2.875 46 T HA 0.706 5.061 4.350 0.009 0.000 0.284 46 T C -0.550 174.175 174.700 0.043 0.000 0.995 46 T CA -0.449 61.659 62.100 0.013 0.000 1.060 46 T CB 1.609 70.462 68.868 -0.026 0.000 0.967 46 T HN 0.646 nan 8.240 nan 0.000 0.476 47 Q N 1.145 120.963 119.800 0.029 0.000 2.426 47 Q HA 0.320 4.666 4.340 0.009 0.000 0.278 47 Q C -1.085 174.911 176.000 -0.006 0.000 1.007 47 Q CA -0.717 55.090 55.803 0.006 0.000 0.850 47 Q CB 1.623 30.361 28.738 -0.001 0.000 1.427 47 Q HN 0.586 nan 8.270 nan 0.000 0.391 48 K N 0.791 121.181 120.400 -0.016 0.000 2.550 48 K HA -0.010 4.315 4.320 0.009 0.000 0.280 48 K C 0.102 176.707 176.600 0.008 0.000 0.987 48 K CA 0.977 57.263 56.287 -0.002 0.000 1.048 48 K CB 0.479 32.978 32.500 -0.002 0.000 0.879 48 K HN 0.756 nan 8.250 nan 0.000 0.491 49 T N 3.111 117.680 114.554 0.025 0.000 2.915 49 T HA -0.180 4.176 4.350 0.009 0.000 0.269 49 T C 1.599 176.339 174.700 0.066 0.000 1.071 49 T CA 1.519 63.644 62.100 0.042 0.000 1.132 49 T CB -0.084 68.811 68.868 0.045 0.000 0.878 49 T HN 0.764 nan 8.240 nan 0.000 0.479 50 Q N 1.172 121.014 119.800 0.071 0.000 2.368 50 Q HA -0.081 4.265 4.340 0.009 0.000 0.210 50 Q C 1.585 177.692 176.000 0.178 0.000 0.982 50 Q CA 1.218 57.092 55.803 0.118 0.000 0.884 50 Q CB -0.168 28.632 28.738 0.103 0.000 0.933 50 Q HN 0.355 nan 8.270 nan 0.000 0.460 51 R N 0.183 120.719 120.500 0.060 0.000 2.552 51 R HA 0.240 4.586 4.340 0.009 0.000 0.314 51 R C 1.424 177.540 176.300 -0.306 0.000 1.041 51 R CA -0.291 55.731 56.100 -0.130 0.000 1.076 51 R CB 0.211 30.386 30.300 -0.209 0.000 1.290 51 R HN 0.218 nan 8.270 nan 0.000 0.563 52 R N 1.371 121.848 120.500 -0.040 0.000 2.127 52 R HA -0.149 4.196 4.340 0.009 0.000 0.238 52 R C 1.725 178.026 176.300 0.001 0.000 1.134 52 R CA 1.647 57.748 56.100 0.002 0.000 0.975 52 R CB -0.054 30.300 30.300 0.090 0.000 0.865 52 R HN 0.474 nan 8.270 nan 0.000 0.447 53 W N -0.346 121.019 121.300 0.108 0.000 2.364 53 W HA -0.242 4.422 4.660 0.007 0.000 0.281 53 W C 1.430 178.008 176.519 0.097 0.000 1.219 53 W CA 0.237 57.634 57.345 0.087 0.000 1.220 53 W CB -1.217 28.285 29.460 0.069 0.000 1.127 53 W HN 0.030 nan 8.180 nan 0.000 0.556 54 F N 2.052 121.421 119.950 -0.968 0.000 2.146 54 F HA -0.077 4.455 4.527 0.007 0.000 0.298 54 F C 2.390 177.953 175.800 -0.394 0.000 1.096 54 F CA 1.942 59.392 58.000 -0.915 0.000 1.275 54 F CB -0.562 37.691 39.000 -1.245 0.000 1.008 54 F HN -0.269 nan 8.300 nan 0.000 0.480 55 L N -0.252 120.923 121.223 -0.081 0.000 2.109 55 L HA -0.161 4.185 4.340 0.009 0.000 0.207 55 L C 2.066 178.926 176.870 -0.017 0.000 1.086 55 L CA 1.040 55.865 54.840 -0.025 0.000 0.760 55 L CB -0.837 41.277 42.059 0.091 0.000 0.910 55 L HN 0.067 nan 8.230 nan 0.000 0.437 56 D N 0.458 120.875 120.400 0.029 0.000 2.097 56 D HA -0.201 4.445 4.640 0.009 0.000 0.195 56 D C 2.075 178.385 176.300 0.016 0.000 0.989 56 D CA 1.145 55.187 54.000 0.071 0.000 0.827 56 D CB -0.040 40.831 40.800 0.118 0.000 0.966 56 D HN 0.175 nan 8.370 nan 0.000 0.456 57 K N 0.214 120.603 120.400 -0.019 0.000 2.089 57 K HA -0.190 4.135 4.320 0.009 0.000 0.210 57 K C 2.058 178.554 176.600 -0.173 0.000 1.048 57 K CA 0.785 57.024 56.287 -0.080 0.000 0.926 57 K CB -0.205 32.248 32.500 -0.078 0.000 0.714 57 K HN -0.030 nan 8.250 nan 0.000 0.448 58 L N 0.556 121.606 121.223 -0.288 0.000 2.046 58 L HA -0.158 4.187 4.340 0.009 0.000 0.208 58 L C 2.050 178.747 176.870 -0.288 0.000 1.077 58 L CA 1.352 55.970 54.840 -0.371 0.000 0.747 58 L CB -0.449 41.252 42.059 -0.597 0.000 0.896 58 L HN 0.034 nan 8.230 nan 0.000 0.432 59 V N -0.409 119.455 119.914 -0.085 0.000 2.287 59 V HA -0.342 3.783 4.120 0.009 0.000 0.248 59 V C 2.327 178.442 176.094 0.034 0.000 1.053 59 V CA 2.091 64.460 62.300 0.115 0.000 1.027 59 V CB -0.729 31.205 31.823 0.184 0.000 0.646 59 V HN 0.487 nan 8.190 nan 0.000 0.447 60 D N -0.340 120.054 120.400 -0.010 0.000 2.117 60 D HA -0.160 4.486 4.640 0.009 0.000 0.198 60 D C 2.188 178.448 176.300 -0.067 0.000 0.982 60 D CA 1.429 55.415 54.000 -0.023 0.000 0.828 60 D CB -0.014 40.770 40.800 -0.028 0.000 0.967 60 D HN 0.571 nan 8.370 nan 0.000 0.464 61 E N -0.476 119.643 120.200 -0.134 0.000 2.072 61 E HA -0.050 4.305 4.350 0.009 0.000 0.190 61 E C 2.272 178.760 176.600 -0.187 0.000 0.982 61 E CA 0.607 56.848 56.400 -0.265 0.000 0.803 61 E CB 0.071 29.531 29.700 -0.399 0.000 0.755 61 E HN 0.390 nan 8.360 nan 0.000 0.453 62 I N -0.406 120.094 120.570 -0.116 0.000 2.439 62 I HA -0.055 4.121 4.170 0.009 0.000 0.251 62 I C 1.716 177.931 176.117 0.163 0.000 1.139 62 I CA 0.923 62.191 61.300 -0.053 0.000 1.438 62 I CB -0.105 37.707 38.000 -0.313 0.000 1.085 62 I HN 0.338 nan 8.210 nan 0.000 0.427 63 G N 0.966 109.819 108.800 0.088 0.000 2.176 63 G HA2 -0.203 3.762 3.960 0.009 0.000 0.232 63 G HA3 -0.203 3.762 3.960 0.009 0.000 0.232 63 G C 0.041 175.003 174.900 0.104 0.000 0.986 63 G CA 0.120 45.276 45.100 0.094 0.000 0.643 63 G HN 0.305 nan 8.290 nan 0.000 0.522 64 V N -1.142 118.849 119.914 0.128 0.000 3.258 64 V HA 0.884 5.009 4.120 0.009 0.000 0.299 64 V C 0.569 176.769 176.094 0.178 0.000 1.376 64 V CA 1.264 63.645 62.300 0.134 0.000 1.063 64 V CB 1.692 33.588 31.823 0.121 0.000 1.103 64 V HN 2.412 nan 8.190 nan 0.000 0.451 65 G N 1.730 110.599 108.800 0.115 0.000 2.685 65 G HA2 0.192 4.157 3.960 0.009 0.000 0.387 65 G HA3 0.192 4.157 3.960 0.009 0.000 0.387 65 G C -1.342 173.575 174.900 0.029 0.000 1.324 65 G CA 0.488 45.535 45.100 -0.088 0.000 0.878 65 G HN 2.416 nan 8.290 nan 0.000 0.527 66 Y N -4.240 115.916 120.300 -0.240 0.000 2.725 66 Y HA 0.769 5.323 4.550 0.007 0.000 0.333 66 Y C -0.564 175.283 175.900 -0.090 0.000 1.242 66 Y CA -1.365 56.690 58.100 -0.076 0.000 1.059 66 Y CB 0.908 39.336 38.460 -0.052 0.000 1.306 66 Y HN 0.943 nan 8.280 nan 0.000 0.454 67 V N 1.900 121.960 119.914 0.243 0.000 2.604 67 V HA 0.648 4.773 4.120 0.009 0.000 0.305 67 V C -0.710 175.519 176.094 0.224 0.000 1.043 67 V CA -0.772 61.622 62.300 0.158 0.000 0.888 67 V CB 1.684 33.600 31.823 0.155 0.000 0.995 67 V HN 0.789 nan 8.190 nan 0.000 0.429 68 R N 2.524 123.120 120.500 0.160 0.000 2.494 68 R HA 0.451 4.796 4.340 0.009 0.000 0.305 68 R C -0.988 175.364 176.300 0.087 0.000 0.959 68 R CA -0.538 55.649 56.100 0.146 0.000 0.864 68 R CB 1.423 31.823 30.300 0.166 0.000 1.159 68 R HN 0.791 nan 8.270 nan 0.000 0.446 69 D N 2.964 123.407 120.400 0.073 0.000 2.249 69 D HA 0.067 4.713 4.640 0.009 0.000 0.246 69 D C -0.627 175.700 176.300 0.044 0.000 1.114 69 D CA 0.018 54.051 54.000 0.055 0.000 0.854 69 D CB 1.372 42.203 40.800 0.053 0.000 1.132 69 D HN 0.673 nan 8.370 nan 0.000 0.461 70 E N 2.342 122.564 120.200 0.036 0.000 2.815 70 E HA 0.372 4.728 4.350 0.009 0.000 0.211 70 E C 0.877 177.490 176.600 0.023 0.000 1.004 70 E CA -0.369 56.048 56.400 0.028 0.000 1.173 70 E CB 0.525 30.239 29.700 0.024 0.000 1.163 70 E HN 0.781 nan 8.360 nan 0.000 0.449 71 G N 1.706 110.522 108.800 0.026 0.000 2.728 71 G HA2 -0.420 3.546 3.960 0.009 0.000 0.269 71 G HA3 -0.420 3.546 3.960 0.009 0.000 0.269 71 G C 1.226 176.140 174.900 0.023 0.000 1.334 71 G CA 0.271 45.385 45.100 0.023 0.000 0.974 71 G HN 0.406 nan 8.290 nan 0.000 0.550 72 S N 0.286 115.996 115.700 0.018 0.000 2.453 72 S HA 0.358 4.833 4.470 0.009 0.000 0.231 72 S C 1.236 175.846 174.600 0.016 0.000 1.005 72 S CA 1.982 60.193 58.200 0.017 0.000 0.949 72 S CB -0.394 62.813 63.200 0.011 0.000 0.774 72 S HN 2.224 nan 8.310 nan 0.000 0.510 73 V N -2.303 117.620 119.914 0.015 0.000 3.074 73 V HA 0.885 5.010 4.120 0.009 0.000 0.314 73 V C -0.647 175.460 176.094 0.022 0.000 1.117 73 V CA -0.811 61.497 62.300 0.014 0.000 1.014 73 V CB 1.899 33.724 31.823 0.004 0.000 1.057 73 V HN 0.158 nan 8.190 nan 0.000 0.438 74 S N 1.590 117.305 115.700 0.024 0.000 2.599 74 S HA 0.690 5.165 4.470 0.009 0.000 0.294 74 S C -0.841 173.779 174.600 0.033 0.000 1.094 74 S CA -0.714 57.508 58.200 0.036 0.000 0.931 74 S CB 1.577 64.806 63.200 0.048 0.000 1.093 74 S HN 0.961 nan 8.310 nan 0.000 0.488 75 N N 0.300 119.019 118.700 0.033 0.000 2.310 75 N HA 0.346 5.091 4.740 0.009 0.000 0.292 75 N C -1.818 173.695 175.510 0.005 0.000 1.049 75 N CA -0.582 52.474 53.050 0.010 0.000 0.849 75 N CB 1.558 40.025 38.487 -0.034 0.000 1.532 75 N HN 0.621 nan 8.380 nan 0.000 0.479 76 Y N 3.805 124.049 120.300 -0.094 0.000 2.319 76 Y HA 0.460 5.015 4.550 0.009 0.000 0.328 76 Y C -0.865 174.885 175.900 -0.249 0.000 1.133 76 Y CA -0.097 57.915 58.100 -0.147 0.000 1.265 76 Y CB 0.498 38.901 38.460 -0.095 0.000 1.218 76 Y HN 0.332 nan 8.280 nan 0.000 0.508 77 I N 7.827 127.698 120.570 -1.165 0.000 2.533 77 I HA 0.305 4.480 4.170 0.009 0.000 0.290 77 I C -1.514 173.934 176.117 -1.114 0.000 1.056 77 I CA -0.898 59.827 61.300 -0.959 0.000 1.057 77 I CB 1.544 38.987 38.000 -0.929 0.000 1.240 77 I HN 0.565 nan 8.210 nan 0.000 0.423 78 L N 5.121 126.062 121.223 -0.470 0.000 2.404 78 L HA 0.516 4.861 4.340 0.009 0.000 0.272 78 L C 0.184 177.056 176.870 0.003 0.000 0.980 78 L CA 0.536 55.264 54.840 -0.186 0.000 0.836 78 L CB 1.917 44.020 42.059 0.073 0.000 1.238 78 L HN 0.594 nan 8.230 nan 0.000 0.408 79 S N 1.616 117.326 115.700 0.017 0.000 2.613 79 S HA 0.250 4.726 4.470 0.009 0.000 0.235 79 S C 0.202 174.861 174.600 0.098 0.000 1.073 79 S CA -0.174 58.072 58.200 0.077 0.000 0.899 79 S CB 0.167 63.422 63.200 0.091 0.000 0.818 79 S HN 0.667 nan 8.310 nan 0.000 0.484 80 E N 1.914 122.173 120.200 0.098 0.000 2.480 80 E HA 0.030 4.385 4.350 0.009 0.000 0.258 80 E C 0.587 177.249 176.600 0.103 0.000 0.984 80 E CA -0.149 56.311 56.400 0.099 0.000 0.930 80 E CB 0.364 30.123 29.700 0.097 0.000 0.936 80 E HN 0.157 nan 8.360 nan 0.000 0.466 81 I N 3.858 124.487 120.570 0.098 0.000 2.252 81 I HA -0.252 3.923 4.170 0.009 0.000 0.245 81 I C 2.293 178.471 176.117 0.101 0.000 1.102 81 I CA 1.430 62.791 61.300 0.101 0.000 1.385 81 I CB -0.546 37.512 38.000 0.097 0.000 1.064 81 I HN 0.600 nan 8.210 nan 0.000 0.414 82 K N 0.980 121.436 120.400 0.092 0.000 1.991 82 K HA -0.147 4.178 4.320 0.009 0.000 0.212 82 K C -0.512 176.154 176.600 0.109 0.000 1.049 82 K CA 1.752 58.093 56.287 0.090 0.000 0.932 82 K CB -0.857 31.688 32.500 0.075 0.000 0.717 82 K HN 0.189 nan 8.250 nan 0.000 0.441 83 P HA -0.153 nan 4.420 nan 0.000 0.221 83 P C 1.464 178.881 177.300 0.194 0.000 1.150 83 P CA 0.827 64.017 63.100 0.152 0.000 0.800 83 P CB -0.012 31.771 31.700 0.137 0.000 0.787 84 L N 0.578 121.902 121.223 0.167 0.000 2.012 84 L HA -0.114 4.231 4.340 0.009 0.000 0.210 84 L C 2.767 179.745 176.870 0.181 0.000 1.073 84 L CA 1.870 56.825 54.840 0.191 0.000 0.748 84 L CB -1.120 41.036 42.059 0.161 0.000 0.891 84 L HN -0.202 nan 8.230 nan 0.000 0.431 85 R N -0.609 119.973 120.500 0.137 0.000 2.073 85 R HA -0.233 4.112 4.340 0.009 0.000 0.234 85 R C 2.221 178.585 176.300 0.106 0.000 1.134 85 R CA 1.880 58.041 56.100 0.102 0.000 0.952 85 R CB -0.456 29.896 30.300 0.086 0.000 0.850 85 R HN 0.558 nan 8.270 nan 0.000 0.433 86 N N -0.046 118.741 118.700 0.145 0.000 2.142 86 N HA -0.203 4.543 4.740 0.009 0.000 0.186 86 N C 1.601 177.262 175.510 0.251 0.000 1.023 86 N CA 1.464 54.613 53.050 0.165 0.000 0.852 86 N CB -0.358 38.227 38.487 0.164 0.000 0.998 86 N HN 0.227 nan 8.380 nan 0.000 0.424 87 F N 0.963 121.003 119.950 0.150 0.000 2.075 87 F HA 0.015 4.548 4.527 0.010 0.000 0.297 87 F C 1.846 177.642 175.800 -0.007 0.000 1.113 87 F CA 1.296 59.364 58.000 0.112 0.000 1.218 87 F CB -0.513 38.465 39.000 -0.036 0.000 0.984 87 F HN 0.063 nan 8.300 nan 0.000 0.472 88 L N -0.397 120.704 121.223 -0.203 0.000 2.083 88 L HA -0.221 4.124 4.340 0.009 0.000 0.209 88 L C 2.334 179.067 176.870 -0.228 0.000 1.083 88 L CA 1.686 56.321 54.840 -0.341 0.000 0.752 88 L CB -1.249 40.736 42.059 -0.125 0.000 0.899 88 L HN 0.173 nan 8.230 nan 0.000 0.433 89 T N -0.705 113.792 114.554 -0.096 0.000 2.699 89 T HA -0.265 4.091 4.350 0.009 0.000 0.268 89 T C 1.891 176.551 174.700 -0.067 0.000 1.036 89 T CA 1.494 63.558 62.100 -0.059 0.000 1.147 89 T CB -0.171 68.695 68.868 -0.003 0.000 0.862 89 T HN 0.431 nan 8.240 nan 0.000 0.446 90 Q N -0.233 119.544 119.800 -0.038 0.000 2.187 90 Q HA 0.097 4.442 4.340 0.009 0.000 0.199 90 Q C 2.256 178.257 176.000 0.001 0.000 0.957 90 Q CA 0.713 56.540 55.803 0.041 0.000 0.857 90 Q CB -0.169 28.706 28.738 0.229 0.000 0.929 90 Q HN 0.326 nan 8.270 nan 0.000 0.453 91 L N 0.818 121.897 121.223 -0.241 0.000 2.209 91 L HA -0.114 4.231 4.340 0.009 0.000 0.207 91 L C 2.369 179.173 176.870 -0.110 0.000 1.094 91 L CA 1.447 56.150 54.840 -0.228 0.000 0.790 91 L CB -0.396 41.241 42.059 -0.702 0.000 0.932 91 L HN 0.141 nan 8.230 nan 0.000 0.447 92 Q N 0.385 120.075 119.800 -0.183 0.000 2.152 92 Q HA -0.187 4.158 4.340 0.009 0.000 0.206 92 Q C -0.553 175.332 176.000 -0.191 0.000 0.985 92 Q CA 2.213 57.922 55.803 -0.156 0.000 0.863 92 Q CB -1.375 27.279 28.738 -0.140 0.000 0.904 92 Q HN 0.344 nan 8.270 nan 0.000 0.422 93 P HA -0.118 nan 4.420 nan 0.000 0.219 93 P C 0.411 177.371 177.300 -0.566 0.000 1.146 93 P CA 1.222 64.008 63.100 -0.523 0.000 0.808 93 P CB -0.232 30.967 31.700 -0.836 0.000 0.779 94 F N -2.348 117.561 119.950 -0.068 0.000 2.731 94 F HA 0.191 4.723 4.527 0.009 0.000 0.298 94 F C 1.166 176.930 175.800 -0.061 0.000 1.106 94 F CA -0.339 57.626 58.000 -0.058 0.000 1.329 94 F CB -0.621 38.344 39.000 -0.060 0.000 1.100 94 F HN -0.254 nan 8.300 nan 0.000 0.592 95 L N 1.139 122.390 121.223 0.046 0.000 2.456 95 L HA 0.082 4.427 4.340 0.009 0.000 0.272 95 L C 1.193 178.060 176.870 -0.005 0.000 1.189 95 L CA 0.344 55.192 54.840 0.014 0.000 0.846 95 L CB 0.836 42.887 42.059 -0.013 0.000 1.111 95 L HN 0.112 nan 8.230 nan 0.000 0.475 96 K N 2.294 122.692 120.400 -0.004 0.000 2.367 96 K HA 0.209 4.534 4.320 0.009 0.000 0.198 96 K C 1.480 178.067 176.600 -0.020 0.000 1.132 96 K CA 0.288 56.567 56.287 -0.014 0.000 0.941 96 K CB 0.444 32.938 32.500 -0.009 0.000 1.052 96 K HN 0.499 nan 8.250 nan 0.000 0.507 97 L N 0.576 121.787 121.223 -0.019 0.000 2.357 97 L HA 0.097 4.442 4.340 0.009 0.000 0.211 97 L C 1.309 178.169 176.870 -0.016 0.000 1.075 97 L CA 0.760 55.587 54.840 -0.022 0.000 0.830 97 L CB 0.197 42.239 42.059 -0.028 0.000 0.996 97 L HN -0.038 nan 8.230 nan 0.000 0.467 98 K N -0.323 120.072 120.400 -0.007 0.000 2.455 98 K HA 0.080 4.405 4.320 0.009 0.000 0.206 98 K C 1.333 177.930 176.600 -0.005 0.000 1.027 98 K CA -0.130 56.160 56.287 0.005 0.000 1.113 98 K CB 0.709 33.229 32.500 0.034 0.000 0.850 98 K HN 0.171 nan 8.250 nan 0.000 0.503 99 Q N 1.697 121.483 119.800 -0.023 0.000 2.084 99 Q HA -0.131 4.214 4.340 0.009 0.000 0.202 99 Q C 1.402 177.375 176.000 -0.045 0.000 0.978 99 Q CA 1.541 57.319 55.803 -0.042 0.000 0.844 99 Q CB 0.278 28.983 28.738 -0.055 0.000 0.898 99 Q HN 0.195 nan 8.270 nan 0.000 0.426 100 K N -0.115 120.261 120.400 -0.040 0.000 2.057 100 K HA -0.187 4.138 4.320 0.009 0.000 0.206 100 K C 2.167 178.746 176.600 -0.035 0.000 1.050 100 K CA 1.495 57.755 56.287 -0.046 0.000 0.935 100 K CB -0.015 32.459 32.500 -0.044 0.000 0.715 100 K HN 0.164 nan 8.250 nan 0.000 0.439 101 Q N 0.621 120.413 119.800 -0.013 0.000 2.077 101 Q HA -0.184 4.162 4.340 0.009 0.000 0.206 101 Q C 2.114 178.121 176.000 0.011 0.000 0.989 101 Q CA 2.088 57.896 55.803 0.007 0.000 0.853 101 Q CB -0.443 28.312 28.738 0.029 0.000 0.907 101 Q HN 0.373 nan 8.270 nan 0.000 0.418 102 A N 1.019 123.842 122.820 0.005 0.000 1.883 102 A HA -0.247 4.079 4.320 0.009 0.000 0.217 102 A C 1.837 179.404 177.584 -0.028 0.000 1.186 102 A CA 1.828 53.862 52.037 -0.005 0.000 0.624 102 A CB -0.633 18.344 19.000 -0.039 0.000 0.822 102 A HN 0.335 nan 8.150 nan 0.000 0.444 103 N N -0.053 118.617 118.700 -0.051 0.000 2.244 103 N HA -0.055 4.691 4.740 0.009 0.000 0.183 103 N C 1.653 177.110 175.510 -0.088 0.000 1.016 103 N CA 1.140 54.145 53.050 -0.075 0.000 0.866 103 N CB -0.462 37.970 38.487 -0.092 0.000 0.980 103 N HN 0.503 nan 8.380 nan 0.000 0.430 104 L N 0.395 121.570 121.223 -0.079 0.000 2.046 104 L HA -0.129 4.216 4.340 0.009 0.000 0.208 104 L C 2.249 179.119 176.870 0.001 0.000 1.077 104 L CA 0.755 55.548 54.840 -0.078 0.000 0.747 104 L CB -0.458 41.577 42.059 -0.040 0.000 0.896 104 L HN -0.052 nan 8.230 nan 0.000 0.432 105 V N 0.054 119.986 119.914 0.029 0.000 2.287 105 V HA -0.313 3.812 4.120 0.009 0.000 0.248 105 V C 2.384 178.513 176.094 0.060 0.000 1.053 105 V CA 1.811 64.151 62.300 0.066 0.000 1.027 105 V CB -0.438 31.432 31.823 0.078 0.000 0.646 105 V HN 0.349 nan 8.190 nan 0.000 0.447 106 L N -0.395 120.840 121.223 0.021 0.000 2.046 106 L HA -0.212 4.133 4.340 0.009 0.000 0.208 106 L C 2.608 179.488 176.870 0.016 0.000 1.077 106 L CA 1.832 56.681 54.840 0.016 0.000 0.747 106 L CB -0.636 41.414 42.059 -0.015 0.000 0.896 106 L HN 0.303 nan 8.230 nan 0.000 0.432 107 K N 0.758 121.137 120.400 -0.035 0.000 2.063 107 K HA -0.194 4.131 4.320 0.009 0.000 0.208 107 K C 2.098 178.769 176.600 0.119 0.000 1.048 107 K CA 1.517 57.753 56.287 -0.086 0.000 0.928 107 K CB -0.100 32.185 32.500 -0.357 0.000 0.713 107 K HN 0.234 nan 8.250 nan 0.000 0.442 108 I N 0.339 121.041 120.570 0.220 0.000 2.315 108 I HA -0.240 3.936 4.170 0.009 0.000 0.248 108 I C 2.137 178.390 176.117 0.227 0.000 1.117 108 I CA 1.217 62.731 61.300 0.358 0.000 1.404 108 I CB -0.239 37.923 38.000 0.271 0.000 1.071 108 I HN 0.205 nan 8.210 nan 0.000 0.419 109 T N -0.114 114.533 114.554 0.155 0.000 2.821 109 T HA -0.170 4.186 4.350 0.009 0.000 0.267 109 T C 1.737 176.508 174.700 0.119 0.000 1.046 109 T CA 1.246 63.420 62.100 0.124 0.000 1.139 109 T CB -0.155 68.772 68.868 0.099 0.000 0.871 109 T HN 0.334 nan 8.240 nan 0.000 0.454 110 E N 0.569 120.839 120.200 0.116 0.000 2.153 110 E HA -0.081 4.274 4.350 0.009 0.000 0.194 110 E C 2.136 178.815 176.600 0.131 0.000 0.988 110 E CA 0.734 57.197 56.400 0.105 0.000 0.811 110 E CB 0.114 29.861 29.700 0.078 0.000 0.746 110 E HN 0.309 nan 8.360 nan 0.000 0.466 111 Q N -0.311 119.600 119.800 0.185 0.000 2.360 111 Q HA 0.093 4.439 4.340 0.009 0.000 0.202 111 Q C 1.945 178.029 176.000 0.141 0.000 0.915 111 Q CA 0.106 56.017 55.803 0.180 0.000 0.943 111 Q CB 0.399 29.290 28.738 0.255 0.000 1.064 111 Q HN 0.371 nan 8.270 nan 0.000 0.511 112 L N 0.928 122.234 121.223 0.138 0.000 2.042 112 L HA -0.185 4.161 4.340 0.009 0.000 0.210 112 L C -0.500 176.443 176.870 0.122 0.000 1.076 112 L CA 1.463 56.383 54.840 0.133 0.000 0.749 112 L CB -1.689 40.445 42.059 0.126 0.000 0.893 112 L HN 0.156 nan 8.230 nan 0.000 0.432 113 P HA -0.160 nan 4.420 nan 0.000 0.213 113 P C 1.673 179.028 177.300 0.092 0.000 1.170 113 P CA 1.683 64.835 63.100 0.088 0.000 0.902 113 P CB -0.004 31.741 31.700 0.075 0.000 0.789 114 S N -0.298 115.459 115.700 0.095 0.000 2.447 114 S HA -0.063 4.412 4.470 0.009 0.000 0.233 114 S C 2.027 176.699 174.600 0.119 0.000 1.006 114 S CA 1.034 59.290 58.200 0.094 0.000 0.957 114 S CB -1.053 62.198 63.200 0.085 0.000 0.773 114 S HN 0.172 nan 8.310 nan 0.000 0.507 115 A N 1.665 124.572 122.820 0.145 0.000 2.067 115 A HA 0.045 4.370 4.320 0.009 0.000 0.219 115 A C 2.245 180.026 177.584 0.328 0.000 1.158 115 A CA 1.725 53.886 52.037 0.208 0.000 0.661 115 A CB -0.910 18.229 19.000 0.231 0.000 0.801 115 A HN 0.576 nan 8.150 nan 0.000 0.452 116 K N -0.957 119.590 120.400 0.245 0.000 2.116 116 K HA 0.093 4.418 4.320 0.009 0.000 0.203 116 K C 2.078 178.835 176.600 0.262 0.000 1.052 116 K CA 1.931 58.356 56.287 0.230 0.000 0.952 116 K CB -1.590 30.935 32.500 0.041 0.000 0.729 116 K HN 0.781 nan 8.250 nan 0.000 0.446 117 E N 0.445 120.749 120.200 0.173 0.000 2.113 117 E HA -0.135 4.220 4.350 0.009 0.000 0.210 117 E C 1.518 178.233 176.600 0.191 0.000 1.040 117 E CA 1.845 58.325 56.400 0.135 0.000 0.847 117 E CB -0.658 29.100 29.700 0.096 0.000 0.755 117 E HN 0.691 nan 8.360 nan 0.000 0.459 118 S N -1.320 114.507 115.700 0.213 0.000 2.536 118 S HA 0.502 4.977 4.470 0.009 0.000 0.287 118 S C -2.325 172.278 174.600 0.004 0.000 1.101 118 S CA -1.019 57.269 58.200 0.147 0.000 0.950 118 S CB 2.157 65.390 63.200 0.055 0.000 1.056 118 S HN -0.013 nan 8.310 nan 0.000 0.481 119 P HA -0.070 nan 4.420 nan 0.000 0.216 119 P C 0.598 177.729 177.300 -0.281 0.000 1.150 119 P CA 1.072 63.858 63.100 -0.524 0.000 0.837 119 P CB 0.124 31.680 31.700 -0.240 0.000 0.786 120 D N -0.752 119.564 120.400 -0.140 0.000 2.117 120 D HA -0.149 4.496 4.640 0.009 0.000 0.198 120 D C 1.912 178.136 176.300 -0.127 0.000 0.982 120 D CA 1.267 55.200 54.000 -0.111 0.000 0.828 120 D CB -0.299 40.463 40.800 -0.063 0.000 0.967 120 D HN 0.076 nan 8.370 nan 0.000 0.464 121 K N -0.005 120.341 120.400 -0.090 0.000 2.103 121 K HA -0.076 4.249 4.320 0.009 0.000 0.204 121 K C 1.903 178.422 176.600 -0.136 0.000 1.052 121 K CA 0.516 56.744 56.287 -0.098 0.000 0.945 121 K CB -0.642 31.846 32.500 -0.019 0.000 0.722 121 K HN 0.008 nan 8.250 nan 0.000 0.443 122 F N 0.563 120.360 119.950 -0.256 0.000 2.095 122 F HA -0.154 4.378 4.527 0.008 0.000 0.298 122 F C 1.656 177.268 175.800 -0.314 0.000 1.104 122 F CA 1.174 59.016 58.000 -0.265 0.000 1.232 122 F CB -0.497 38.286 39.000 -0.363 0.000 0.987 122 F HN 0.064 nan 8.300 nan 0.000 0.475 123 L N 0.875 121.908 121.223 -0.316 0.000 2.042 123 L HA -0.205 4.140 4.340 0.009 0.000 0.210 123 L C 2.455 179.070 176.870 -0.425 0.000 1.076 123 L CA 2.276 56.896 54.840 -0.366 0.000 0.749 123 L CB -1.284 40.639 42.059 -0.226 0.000 0.893 123 L HN 0.411 nan 8.230 nan 0.000 0.432 124 E N -1.161 118.789 120.200 -0.418 0.000 2.051 124 E HA -0.185 4.170 4.350 0.009 0.000 0.192 124 E C 2.053 178.049 176.600 -1.006 0.000 0.991 124 E CA 1.802 57.880 56.400 -0.538 0.000 0.799 124 E CB -0.127 29.314 29.700 -0.431 0.000 0.748 124 E HN 0.268 nan 8.360 nan 0.000 0.449 125 V N 0.485 119.777 119.914 -1.037 0.000 2.407 125 V HA -0.313 3.812 4.120 0.009 0.000 0.248 125 V C 2.541 178.217 176.094 -0.695 0.000 1.055 125 V CA 1.587 63.200 62.300 -1.145 0.000 1.049 125 V CB -0.541 30.890 31.823 -0.653 0.000 0.662 125 V HN 0.574 nan 8.190 nan 0.000 0.455 126 C N 0.840 119.738 119.300 -0.670 0.000 2.413 126 C HA -0.173 4.292 4.460 0.009 0.000 0.277 126 C C 3.176 177.986 174.990 -0.299 0.000 1.265 126 C CA 1.826 60.543 59.018 -0.502 0.000 1.752 126 C CB -1.329 26.054 27.740 -0.596 0.000 1.998 126 C HN 0.791 nan 8.230 nan 0.000 0.489 127 T N -2.106 112.265 114.554 -0.304 0.000 2.915 127 T HA -0.162 4.193 4.350 0.009 0.000 0.269 127 T C 1.448 176.192 174.700 0.072 0.000 1.071 127 T CA 1.210 63.241 62.100 -0.115 0.000 1.132 127 T CB -0.333 68.489 68.868 -0.076 0.000 0.878 127 T HN 0.606 nan 8.240 nan 0.000 0.479 128 W N 1.197 122.440 121.300 -0.096 0.000 2.436 128 W HA 0.218 4.883 4.660 0.008 0.000 0.284 128 W C 2.393 178.874 176.519 -0.064 0.000 1.225 128 W CA -0.849 56.455 57.345 -0.068 0.000 1.271 128 W CB -1.380 28.045 29.460 -0.057 0.000 1.114 128 W HN 0.158 nan 8.180 nan 0.000 0.559 129 V N 1.103 121.086 119.914 0.115 0.000 2.287 129 V HA -0.316 3.810 4.120 0.009 0.000 0.248 129 V C 2.078 178.185 176.094 0.022 0.000 1.053 129 V CA 2.350 64.673 62.300 0.037 0.000 1.027 129 V CB -0.954 30.845 31.823 -0.040 0.000 0.646 129 V HN -0.004 nan 8.190 nan 0.000 0.447 130 D N -0.328 120.072 120.400 0.000 0.000 2.133 130 D HA -0.219 4.426 4.640 0.009 0.000 0.195 130 D C 2.331 178.643 176.300 0.021 0.000 0.997 130 D CA 1.439 55.438 54.000 -0.002 0.000 0.840 130 D CB -0.258 40.534 40.800 -0.014 0.000 0.947 130 D HN 0.557 nan 8.370 nan 0.000 0.452 131 Q N -0.210 119.620 119.800 0.050 0.000 2.119 131 Q HA -0.032 4.314 4.340 0.009 0.000 0.201 131 Q C 2.442 178.457 176.000 0.025 0.000 0.972 131 Q CA 0.565 56.392 55.803 0.040 0.000 0.847 131 Q CB 0.081 28.852 28.738 0.054 0.000 0.903 131 Q HN 0.352 nan 8.270 nan 0.000 0.433 132 I N 0.448 121.039 120.570 0.036 0.000 2.202 132 I HA -0.268 3.908 4.170 0.009 0.000 0.242 132 I C 2.393 178.521 176.117 0.017 0.000 1.091 132 I CA 0.940 62.257 61.300 0.027 0.000 1.368 132 I CB -0.387 37.638 38.000 0.041 0.000 1.058 132 I HN 0.162 nan 8.210 nan 0.000 0.410 133 A N 0.769 123.598 122.820 0.015 0.000 1.940 133 A HA -0.204 4.122 4.320 0.009 0.000 0.219 133 A C 2.523 180.108 177.584 0.002 0.000 1.176 133 A CA 1.934 53.975 52.037 0.007 0.000 0.631 133 A CB -0.831 18.170 19.000 0.002 0.000 0.814 133 A HN 0.450 nan 8.150 nan 0.000 0.446 134 A N -0.467 122.355 122.820 0.002 0.000 1.933 134 A HA -0.008 4.318 4.320 0.009 0.000 0.218 134 A C 2.114 179.696 177.584 -0.004 0.000 1.175 134 A CA 1.483 53.519 52.037 -0.002 0.000 0.628 134 A CB -0.517 18.483 19.000 -0.001 0.000 0.814 134 A HN 0.477 nan 8.150 nan 0.000 0.444 135 L N -0.293 120.929 121.223 -0.003 0.000 2.156 135 L HA -0.055 4.290 4.340 0.009 0.000 0.208 135 L C 0.680 177.546 176.870 -0.007 0.000 1.095 135 L CA 0.111 54.948 54.840 -0.006 0.000 0.770 135 L CB -0.513 41.542 42.059 -0.006 0.000 0.914 135 L HN 0.286 nan 8.230 nan 0.000 0.439 136 N N 0.030 118.728 118.700 -0.003 0.000 2.381 136 N HA 0.016 4.761 4.740 0.009 0.000 0.254 136 N C -0.245 175.259 175.510 -0.010 0.000 1.264 136 N CA -0.129 52.918 53.050 -0.006 0.000 0.942 136 N CB 0.272 38.758 38.487 -0.001 0.000 1.190 136 N HN -0.078 nan 8.380 nan 0.000 0.495 137 D N -0.213 120.178 120.400 -0.015 0.000 2.688 137 D HA -0.004 4.641 4.640 0.009 0.000 0.228 137 D C -0.128 176.164 176.300 -0.014 0.000 1.116 137 D CA 0.223 54.213 54.000 -0.016 0.000 1.023 137 D CB -0.542 40.245 40.800 -0.022 0.000 1.100 137 D HN 0.180 nan 8.370 nan 0.000 0.487 138 S N 0.666 116.360 115.700 -0.010 0.000 2.531 138 S HA 0.142 4.617 4.470 0.009 0.000 0.279 138 S C 1.069 175.664 174.600 -0.008 0.000 1.305 138 S CA -0.001 58.194 58.200 -0.008 0.000 1.058 138 S CB 0.810 64.007 63.200 -0.005 0.000 0.899 138 S HN 0.243 nan 8.310 nan 0.000 0.493 139 K N 1.592 121.987 120.400 -0.007 0.000 2.574 139 K HA 0.089 4.415 4.320 0.009 0.000 0.215 139 K C 0.768 177.366 176.600 -0.004 0.000 1.485 139 K CA 0.416 56.699 56.287 -0.007 0.000 1.006 139 K CB 0.684 33.179 32.500 -0.009 0.000 1.254 139 K HN 0.711 nan 8.250 nan 0.000 0.580 140 T N -1.285 113.267 114.554 -0.003 0.000 3.252 140 T HA 0.271 4.626 4.350 0.009 0.000 0.286 140 T C 0.160 174.861 174.700 0.002 0.000 1.013 140 T CA -0.522 61.578 62.100 -0.000 0.000 0.914 140 T CB 0.219 69.087 68.868 0.000 0.000 1.131 140 T HN -0.081 nan 8.240 nan 0.000 0.529 141 R N 1.410 121.911 120.500 0.001 0.000 2.543 141 R HA 0.373 4.718 4.340 0.009 0.000 0.277 141 R C 1.013 177.315 176.300 0.003 0.000 1.074 141 R CA -0.068 56.033 56.100 0.002 0.000 1.076 141 R CB 0.706 31.005 30.300 -0.002 0.000 0.993 141 R HN 0.353 nan 8.270 nan 0.000 0.459 142 K N 1.005 121.410 120.400 0.007 0.000 2.410 142 K HA 0.130 4.455 4.320 0.009 0.000 0.204 142 K C -0.441 176.166 176.600 0.011 0.000 1.268 142 K CA 0.174 56.468 56.287 0.011 0.000 0.896 142 K CB 0.780 33.291 32.500 0.018 0.000 1.401 142 K HN 0.521 nan 8.250 nan 0.000 0.479 143 T N 2.197 116.760 114.554 0.015 0.000 2.744 143 T HA 0.235 4.590 4.350 0.009 0.000 0.291 143 T C -0.204 174.481 174.700 -0.024 0.000 0.957 143 T CA -0.483 61.626 62.100 0.014 0.000 1.002 143 T CB 1.380 70.280 68.868 0.054 0.000 0.919 143 T HN 0.441 nan 8.240 nan 0.000 0.468 144 T N -1.086 113.439 114.554 -0.049 0.000 2.910 144 T HA 0.446 4.802 4.350 0.009 0.000 0.287 144 T C 1.771 176.394 174.700 -0.128 0.000 1.050 144 T CA -0.217 61.838 62.100 -0.075 0.000 1.011 144 T CB 1.276 70.112 68.868 -0.052 0.000 1.195 144 T HN 0.356 nan 8.240 nan 0.000 0.540 145 S N -0.349 115.264 115.700 -0.146 0.000 2.402 145 S HA -0.135 4.340 4.470 0.009 0.000 0.233 145 S C 2.151 176.661 174.600 -0.149 0.000 1.030 145 S CA 1.794 59.880 58.200 -0.190 0.000 1.003 145 S CB -1.533 61.554 63.200 -0.188 0.000 0.813 145 S HN 1.103 nan 8.310 nan 0.000 0.477 146 E N 1.398 121.539 120.200 -0.099 0.000 2.150 146 E HA -0.058 4.298 4.350 0.009 0.000 0.193 146 E C 2.038 178.603 176.600 -0.059 0.000 0.985 146 E CA 1.609 57.967 56.400 -0.070 0.000 0.814 146 E CB -1.916 27.756 29.700 -0.046 0.000 0.752 146 E HN 0.807 nan 8.360 nan 0.000 0.466 147 T N 0.608 115.124 114.554 -0.062 0.000 2.708 147 T HA -0.149 4.207 4.350 0.009 0.000 0.266 147 T C 2.207 176.870 174.700 -0.062 0.000 1.037 147 T CA 1.568 63.649 62.100 -0.032 0.000 1.146 147 T CB -0.408 68.455 68.868 -0.009 0.000 0.865 147 T HN 0.288 nan 8.240 nan 0.000 0.435 148 V N 1.629 121.416 119.914 -0.212 0.000 2.324 148 V HA -0.230 3.896 4.120 0.009 0.000 0.250 148 V C 2.608 178.656 176.094 -0.076 0.000 1.060 148 V CA 1.956 64.080 62.300 -0.293 0.000 1.042 148 V CB -0.668 30.940 31.823 -0.358 0.000 0.650 148 V HN 0.385 nan 8.190 nan 0.000 0.450 149 R N 0.716 121.170 120.500 -0.077 0.000 2.152 149 R HA -0.085 4.261 4.340 0.009 0.000 0.232 149 R C 1.744 178.040 176.300 -0.007 0.000 1.117 149 R CA 1.202 57.273 56.100 -0.047 0.000 0.981 149 R CB -0.425 29.840 30.300 -0.058 0.000 0.870 149 R HN 0.491 nan 8.270 nan 0.000 0.451 150 A N 0.914 123.741 122.820 0.012 0.000 2.004 150 A HA -0.018 4.308 4.320 0.009 0.000 0.212 150 A C 1.364 178.996 177.584 0.080 0.000 1.442 150 A CA 0.444 52.506 52.037 0.042 0.000 1.450 150 A CB -0.420 18.609 19.000 0.047 0.000 0.749 150 A HN 0.259 nan 8.150 nan 0.000 0.591 151 V N -0.685 119.273 119.914 0.073 0.000 3.608 151 V HA 0.019 4.144 4.120 0.009 0.000 0.269 151 V C 1.717 177.843 176.094 0.053 0.000 1.245 151 V CA 0.820 63.174 62.300 0.090 0.000 1.138 151 V CB -0.344 31.532 31.823 0.087 0.000 0.841 151 V HN 0.741 nan 8.190 nan 0.000 0.451 152 L N 0.069 121.310 121.223 0.031 0.000 2.551 152 L HA 0.172 4.517 4.340 0.009 0.000 0.228 152 L C 0.476 177.362 176.870 0.027 0.000 1.153 152 L CA 0.621 55.474 54.840 0.021 0.000 0.851 152 L CB -0.380 41.684 42.059 0.009 0.000 0.959 152 L HN 0.353 nan 8.230 nan 0.000 0.451 153 D N 0.000 120.422 120.400 0.037 0.000 6.856 153 D HA 0.000 4.645 4.640 0.009 0.000 0.175 153 D CA 0.000 54.024 54.000 0.041 0.000 0.868 153 D CB 0.000 40.821 40.800 0.035 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683