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 3nct_1_C DATA FIRST_RESID 5 DATA SEQUENCE LTLNVLQTXN AQEYEDIRAA GSDERRELTH AVXRELDAPD NWTXNGEYGS DATA SEQUENCE EFGGFFPVQV RFTPAHERFH LALCSPGDVS QVWVLVLVNA GGEPFAVVQV DATA SEQUENCE QRRFASEAVS HSLALAASLD TQGYSVNDII HILXAEGGQ 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.911 176.870 0.068 0.000 1.165 5 L CA 0.000 54.867 54.840 0.044 0.000 0.813 5 L CB 0.000 42.086 42.059 0.044 0.000 0.961 6 T N -2.763 111.831 114.554 0.066 0.000 2.788 6 T HA 0.350 4.701 4.350 0.001 0.000 0.280 6 T C 1.001 175.767 174.700 0.111 0.000 0.984 6 T CA -0.583 61.564 62.100 0.077 0.000 0.972 6 T CB 1.878 70.782 68.868 0.059 0.000 1.039 6 T HN 0.275 nan 8.240 nan 0.000 0.530 7 L N 0.977 122.269 121.223 0.115 0.000 2.046 7 L HA -0.062 4.278 4.340 0.001 0.000 0.208 7 L C 2.461 179.422 176.870 0.152 0.000 1.077 7 L CA 1.926 56.859 54.840 0.154 0.000 0.747 7 L CB -1.162 40.951 42.059 0.090 0.000 0.896 7 L HN 0.875 nan 8.230 nan 0.000 0.432 8 N N -0.687 118.072 118.700 0.100 0.000 2.166 8 N HA -0.170 4.571 4.740 0.001 0.000 0.186 8 N C 1.741 177.314 175.510 0.105 0.000 1.019 8 N CA 1.774 54.878 53.050 0.090 0.000 0.856 8 N CB 0.072 38.594 38.487 0.059 0.000 0.993 8 N HN 0.331 nan 8.380 nan 0.000 0.426 9 V N 1.801 121.771 119.914 0.094 0.000 2.358 9 V HA -0.182 3.938 4.120 0.001 0.000 0.246 9 V C 2.490 178.649 176.094 0.107 0.000 1.047 9 V CA 1.108 63.453 62.300 0.076 0.000 1.035 9 V CB -0.415 31.435 31.823 0.046 0.000 0.658 9 V HN 0.315 nan 8.190 nan 0.000 0.452 10 L N -0.626 120.699 121.223 0.171 0.000 2.191 10 L HA -0.219 4.121 4.340 0.001 0.000 0.212 10 L C 2.563 179.686 176.870 0.423 0.000 1.103 10 L CA 1.469 56.477 54.840 0.281 0.000 0.769 10 L CB -0.446 41.811 42.059 0.330 0.000 0.908 10 L HN 0.401 nan 8.230 nan 0.000 0.438 11 Q N -0.807 119.192 119.800 0.331 0.000 2.269 11 Q HA -0.034 4.306 4.340 0.001 0.000 0.201 11 Q C 1.039 177.191 176.000 0.255 0.000 0.946 11 Q CA 1.100 57.089 55.803 0.310 0.000 0.877 11 Q CB 0.136 28.988 28.738 0.191 0.000 0.963 11 Q HN 0.574 nan 8.270 nan 0.000 0.472 15 A N 0.212 123.115 122.820 0.139 0.000 1.883 15 A HA -0.261 4.059 4.320 0.001 0.000 0.217 15 A C 2.046 179.699 177.584 0.115 0.000 1.186 15 A CA 2.716 54.812 52.037 0.097 0.000 0.624 15 A CB -0.943 18.076 19.000 0.032 0.000 0.822 15 A HN 0.725 nan 8.150 nan 0.000 0.444 16 Q N -0.036 119.813 119.800 0.081 0.000 2.124 16 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 16 Q C 1.791 177.823 176.000 0.053 0.000 0.977 16 Q CA 2.173 58.010 55.803 0.057 0.000 0.850 16 Q CB -0.387 28.373 28.738 0.038 0.000 0.901 16 Q HN 0.770 nan 8.270 nan 0.000 0.429 17 E N -1.441 118.789 120.200 0.050 0.000 2.204 17 E HA -0.168 4.183 4.350 0.001 0.000 0.194 17 E C 1.539 178.094 176.600 -0.075 0.000 0.989 17 E CA 0.767 57.155 56.400 -0.020 0.000 0.824 17 E CB -0.085 29.585 29.700 -0.050 0.000 0.756 17 E HN 0.448 nan 8.360 nan 0.000 0.477 18 Y N 1.278 121.567 120.300 -0.019 0.000 2.163 18 Y HA -0.148 4.402 4.550 0.001 0.000 0.288 18 Y C 2.379 178.260 175.900 -0.031 0.000 1.136 18 Y CA 1.009 59.086 58.100 -0.038 0.000 1.147 18 Y CB 0.157 38.559 38.460 -0.095 0.000 0.987 18 Y HN -0.043 nan 8.280 nan 0.000 0.509 19 E N 0.123 120.398 120.200 0.125 0.000 2.153 19 E HA -0.188 4.163 4.350 0.001 0.000 0.194 19 E C 1.510 178.127 176.600 0.028 0.000 0.988 19 E CA 1.254 57.691 56.400 0.061 0.000 0.811 19 E CB -0.261 29.465 29.700 0.044 0.000 0.746 19 E HN 0.539 nan 8.360 nan 0.000 0.466 20 D N 0.491 120.900 120.400 0.016 0.000 2.117 20 D HA -0.074 4.566 4.640 0.001 0.000 0.198 20 D C 2.079 178.372 176.300 -0.013 0.000 0.982 20 D CA 0.610 54.608 54.000 -0.003 0.000 0.828 20 D CB -0.162 40.630 40.800 -0.012 0.000 0.967 20 D HN 0.213 nan 8.370 nan 0.000 0.464 21 I N 0.589 121.145 120.570 -0.023 0.000 2.353 21 I HA -0.198 3.973 4.170 0.001 0.000 0.248 21 I C 2.498 178.611 176.117 -0.007 0.000 1.119 21 I CA 0.620 61.904 61.300 -0.026 0.000 1.417 21 I CB -0.108 37.859 38.000 -0.054 0.000 1.078 21 I HN -0.057 nan 8.210 nan 0.000 0.421 22 R N 1.995 122.501 120.500 0.010 0.000 2.091 22 R HA -0.159 4.181 4.340 0.001 0.000 0.238 22 R C 2.238 178.536 176.300 -0.003 0.000 1.136 22 R CA 1.842 57.948 56.100 0.009 0.000 0.959 22 R CB -0.456 29.855 30.300 0.018 0.000 0.856 22 R HN 0.268 nan 8.270 nan 0.000 0.437 23 A N 0.622 123.440 122.820 -0.004 0.000 2.015 23 A HA 0.063 4.384 4.320 0.001 0.000 0.219 23 A C 2.394 179.971 177.584 -0.011 0.000 1.163 23 A CA 1.291 53.323 52.037 -0.008 0.000 0.646 23 A CB -0.689 18.308 19.000 -0.006 0.000 0.806 23 A HN 0.585 nan 8.150 nan 0.000 0.448 24 A N -1.273 121.540 122.820 -0.011 0.000 1.969 24 A HA 0.425 4.745 4.320 0.001 0.000 0.218 24 A C 1.365 178.941 177.584 -0.013 0.000 1.169 24 A CA 1.693 53.723 52.037 -0.013 0.000 0.635 24 A CB -0.628 18.363 19.000 -0.015 0.000 0.810 24 A HN 1.892 nan 8.150 nan 0.000 0.445 25 G N -2.923 105.869 108.800 -0.014 0.000 2.353 25 G HA2 0.254 4.215 3.960 0.001 0.000 0.308 25 G HA3 0.254 4.215 3.960 0.001 0.000 0.308 25 G C 0.436 175.327 174.900 -0.016 0.000 1.418 25 G CA 0.393 45.484 45.100 -0.016 0.000 0.966 25 G HN 0.411 nan 8.290 nan 0.000 0.638 26 S N -1.028 114.660 115.700 -0.019 0.000 2.382 26 S HA -0.097 4.373 4.470 0.001 0.000 0.228 26 S C 1.813 176.396 174.600 -0.027 0.000 1.027 26 S CA 2.537 60.726 58.200 -0.018 0.000 0.991 26 S CB -0.271 62.915 63.200 -0.023 0.000 0.823 26 S HN 0.538 nan 8.310 nan 0.000 0.469 27 D N 0.807 121.187 120.400 -0.033 0.000 2.149 27 D HA -0.018 4.623 4.640 0.001 0.000 0.201 27 D C 2.025 178.304 176.300 -0.034 0.000 0.972 27 D CA 1.009 54.984 54.000 -0.041 0.000 0.835 27 D CB -0.380 40.401 40.800 -0.031 0.000 0.966 27 D HN 0.455 nan 8.370 nan 0.000 0.476 28 E N 0.303 120.490 120.200 -0.023 0.000 2.072 28 E HA -0.074 4.276 4.350 0.001 0.000 0.191 28 E C 2.023 178.613 176.600 -0.016 0.000 0.985 28 E CA 0.617 57.006 56.400 -0.018 0.000 0.801 28 E CB 0.004 29.694 29.700 -0.016 0.000 0.750 28 E HN 0.113 nan 8.360 nan 0.000 0.452 29 R N 0.615 121.109 120.500 -0.011 0.000 2.073 29 R HA -0.099 4.241 4.340 0.001 0.000 0.234 29 R C 2.407 178.707 176.300 0.000 0.000 1.134 29 R CA 1.495 57.598 56.100 0.006 0.000 0.952 29 R CB -0.081 30.228 30.300 0.015 0.000 0.850 29 R HN 0.042 nan 8.270 nan 0.000 0.433 30 R N 0.739 121.224 120.500 -0.026 0.000 2.096 30 R HA -0.214 4.126 4.340 0.001 0.000 0.240 30 R C 2.156 178.293 176.300 -0.271 0.000 1.139 30 R CA 2.175 58.199 56.100 -0.128 0.000 0.952 30 R CB -0.281 29.884 30.300 -0.225 0.000 0.854 30 R HN 0.354 nan 8.270 nan 0.000 0.436 31 E N 0.171 120.300 120.200 -0.118 0.000 2.058 31 E HA -0.249 4.101 4.350 0.001 0.000 0.194 31 E C 2.017 178.629 176.600 0.020 0.000 0.997 31 E CA 1.526 57.913 56.400 -0.022 0.000 0.801 31 E CB -0.158 29.548 29.700 0.010 0.000 0.746 31 E HN 0.312 nan 8.360 nan 0.000 0.450 32 L N 0.901 122.132 121.223 0.014 0.000 2.046 32 L HA -0.157 4.184 4.340 0.001 0.000 0.208 32 L C 2.316 179.242 176.870 0.093 0.000 1.077 32 L CA 2.280 57.149 54.840 0.050 0.000 0.747 32 L CB -0.884 41.197 42.059 0.036 0.000 0.896 32 L HN 0.118 nan 8.230 nan 0.000 0.432 33 T N -1.308 113.285 114.554 0.065 0.000 2.684 33 T HA -0.232 4.119 4.350 0.001 0.000 0.267 33 T C 1.685 176.496 174.700 0.186 0.000 1.036 33 T CA 2.000 64.159 62.100 0.098 0.000 1.148 33 T CB -0.582 68.316 68.868 0.050 0.000 0.863 33 T HN 0.603 nan 8.240 nan 0.000 0.436 34 H N 0.474 119.645 119.070 0.168 0.000 2.387 34 H HA 0.101 4.657 4.556 0.001 0.000 0.299 34 H C 2.562 177.963 175.328 0.121 0.000 1.090 34 H CA 0.664 56.798 56.048 0.144 0.000 1.332 34 H CB -0.054 29.777 29.762 0.115 0.000 1.386 34 H HN 0.373 nan 8.280 nan 0.000 0.516 35 A N 1.189 124.148 122.820 0.231 0.000 1.930 35 A HA -0.046 4.274 4.320 0.001 0.000 0.217 35 A C 1.558 179.250 177.584 0.180 0.000 1.175 35 A CA 0.556 52.697 52.037 0.174 0.000 0.627 35 A CB -0.497 18.583 19.000 0.133 0.000 0.815 35 A HN 0.084 nan 8.150 nan 0.000 0.443 39 E N 1.137 121.439 120.200 0.170 0.000 2.478 39 E HA 0.183 4.533 4.350 0.001 0.000 0.194 39 E C 0.291 176.945 176.600 0.090 0.000 1.045 39 E CA 0.392 56.876 56.400 0.141 0.000 0.868 39 E CB 0.452 30.299 29.700 0.244 0.000 0.885 39 E HN 0.354 nan 8.360 nan 0.000 0.505 40 L N 1.007 122.311 121.223 0.136 0.000 2.334 40 L HA 0.357 4.697 4.340 0.001 0.000 0.270 40 L C -0.285 176.624 176.870 0.065 0.000 1.018 40 L CA -0.837 54.065 54.840 0.104 0.000 0.811 40 L CB 1.247 43.453 42.059 0.244 0.000 1.271 40 L HN -0.281 nan 8.230 nan 0.000 0.443 41 D N 1.656 122.050 120.400 -0.011 0.000 2.471 41 D HA 0.436 5.077 4.640 0.001 0.000 0.245 41 D C -0.350 175.918 176.300 -0.053 0.000 1.116 41 D CA -0.202 53.778 54.000 -0.033 0.000 0.853 41 D CB 2.036 42.778 40.800 -0.097 0.000 1.123 41 D HN 0.538 nan 8.370 nan 0.000 0.540 42 A N 3.528 126.374 122.820 0.043 0.000 2.450 42 A HA 0.511 4.832 4.320 0.001 0.000 0.255 42 A C -2.053 175.491 177.584 -0.066 0.000 1.096 42 A CA -0.861 51.218 52.037 0.070 0.000 0.778 42 A CB -0.119 19.012 19.000 0.218 0.000 1.031 42 A HN 0.283 nan 8.150 nan 0.000 0.494 43 P HA 0.112 nan 4.420 nan 0.000 0.268 43 P C -0.697 176.532 177.300 -0.119 0.000 1.208 43 P CA -0.200 62.675 63.100 -0.376 0.000 0.777 43 P CB 0.377 31.480 31.700 -0.994 0.000 0.875 44 D N 2.089 122.453 120.400 -0.060 0.000 2.493 44 D HA -0.032 4.609 4.640 0.001 0.000 0.240 44 D C 0.638 177.046 176.300 0.180 0.000 1.142 44 D CA 0.650 54.681 54.000 0.052 0.000 0.872 44 D CB -0.378 40.438 40.800 0.028 0.000 1.173 44 D HN 0.358 nan 8.370 nan 0.000 0.467 45 N N -0.074 118.730 118.700 0.174 0.000 2.909 45 N HA -0.194 4.546 4.740 0.001 0.000 0.242 45 N C -1.066 174.585 175.510 0.236 0.000 0.975 45 N CA 0.829 53.984 53.050 0.176 0.000 0.921 45 N CB -1.060 37.508 38.487 0.135 0.000 1.112 45 N HN 0.466 nan 8.380 nan 0.000 0.581 46 W N 0.748 122.034 121.300 -0.024 0.000 2.516 46 W HA 0.582 5.242 4.660 -0.000 0.000 0.343 46 W C 1.132 177.657 176.519 0.011 0.000 1.094 46 W CA -0.329 57.003 57.345 -0.023 0.000 1.250 46 W CB 0.502 29.969 29.460 0.012 0.000 1.308 46 W HN 0.009 nan 8.180 nan 0.000 0.588 50 G N -0.101 108.659 108.800 -0.067 0.000 2.462 50 G HA2 0.429 4.389 3.960 0.001 0.000 0.319 50 G HA3 0.429 4.389 3.960 0.001 0.000 0.319 50 G C -0.577 173.886 174.900 -0.728 0.000 1.171 50 G CA -0.290 44.654 45.100 -0.260 0.000 0.920 50 G HN 0.528 nan 8.290 nan 0.000 0.499 51 E N -0.036 119.803 120.200 -0.602 0.000 2.200 51 E HA 0.277 4.627 4.350 0.001 0.000 0.283 51 E C -0.527 175.653 176.600 -0.700 0.000 1.015 51 E CA -0.557 55.352 56.400 -0.819 0.000 0.819 51 E CB 0.645 30.104 29.700 -0.403 0.000 1.081 51 E HN 0.503 nan 8.360 nan 0.000 0.397 52 Y N 2.660 122.812 120.300 -0.248 0.000 2.462 52 Y HA 0.326 4.877 4.550 0.001 0.000 0.253 52 Y C 1.077 176.891 175.900 -0.144 0.000 1.095 52 Y CA 0.194 58.197 58.100 -0.162 0.000 1.283 52 Y CB 1.208 39.585 38.460 -0.138 0.000 1.138 52 Y HN 0.599 nan 8.280 nan 0.000 0.522 53 G N -0.601 108.156 108.800 -0.071 0.000 3.088 53 G HA2 0.250 4.210 3.960 0.001 0.000 0.197 53 G HA3 0.250 4.210 3.960 0.001 0.000 0.197 53 G C 0.277 175.100 174.900 -0.128 0.000 1.611 53 G CA 0.240 45.292 45.100 -0.079 0.000 0.771 53 G HN 0.056 nan 8.290 nan 0.000 0.789 54 S N 0.408 116.024 115.700 -0.140 0.000 2.855 54 S HA 0.152 4.623 4.470 0.001 0.000 0.249 54 S C 1.291 175.807 174.600 -0.140 0.000 1.033 54 S CA 0.683 58.789 58.200 -0.157 0.000 1.038 54 S CB 0.610 63.714 63.200 -0.160 0.000 0.960 54 S HN 0.591 nan 8.310 nan 0.000 0.548 55 E N 1.152 121.238 120.200 -0.190 0.000 2.265 55 E HA -0.122 4.228 4.350 0.001 0.000 0.196 55 E C 0.063 176.700 176.600 0.062 0.000 0.996 55 E CA 0.922 57.233 56.400 -0.148 0.000 0.832 55 E CB -0.468 29.069 29.700 -0.271 0.000 0.756 55 E HN 0.601 nan 8.360 nan 0.000 0.491 56 F N 0.088 120.007 119.950 -0.050 0.000 2.647 56 F HA 0.474 5.002 4.527 0.002 0.000 0.300 56 F C 1.642 177.459 175.800 0.029 0.000 1.106 56 F CA -0.297 57.706 58.000 0.005 0.000 1.313 56 F CB 0.765 39.778 39.000 0.021 0.000 1.007 56 F HN 0.230 nan 8.300 nan 0.000 0.536 57 G N -0.281 108.540 108.800 0.036 0.000 2.254 57 G HA2 -0.130 3.831 3.960 0.001 0.000 0.225 57 G HA3 -0.130 3.831 3.960 0.001 0.000 0.225 57 G C 1.340 175.807 174.900 -0.721 0.000 1.003 57 G CA 0.055 44.961 45.100 -0.323 0.000 0.622 57 G HN 1.034 nan 8.290 nan 0.000 0.507 58 G N -0.476 108.110 108.800 -0.356 0.000 2.175 58 G HA2 -0.270 3.691 3.960 0.001 0.000 0.265 58 G HA3 -0.270 3.691 3.960 0.001 0.000 0.265 58 G C 0.972 175.636 174.900 -0.394 0.000 0.979 58 G CA 1.042 45.945 45.100 -0.328 0.000 0.663 58 G HN 1.142 nan 8.290 nan 0.000 0.533 59 F N -0.546 119.207 119.950 -0.329 0.000 2.293 59 F HA 0.322 4.850 4.527 0.002 0.000 0.300 59 F C 1.233 176.546 175.800 -0.811 0.000 1.086 59 F CA 0.717 58.297 58.000 -0.702 0.000 1.375 59 F CB -0.147 38.147 39.000 -1.176 0.000 1.045 59 F HN 0.162 nan 8.300 nan 0.000 0.516 60 F N -0.995 119.035 119.950 0.134 0.000 2.520 60 F HA 0.404 4.932 4.527 0.001 0.000 0.322 60 F C -1.648 174.142 175.800 -0.017 0.000 1.103 60 F CA -3.096 54.921 58.000 0.027 0.000 0.926 60 F CB 0.636 39.639 39.000 0.005 0.000 1.154 60 F HN -0.375 nan 8.300 nan 0.000 0.453 61 P HA -0.132 nan 4.420 nan 0.000 0.216 61 P C -0.203 177.151 177.300 0.090 0.000 1.153 61 P CA 1.356 64.506 63.100 0.084 0.000 0.858 61 P CB 0.240 32.011 31.700 0.120 0.000 0.789 62 V N -0.424 119.525 119.914 0.059 0.000 2.540 62 V HA 0.394 4.515 4.120 0.001 0.000 0.302 62 V C -0.324 175.839 176.094 0.115 0.000 1.035 62 V CA -0.569 61.779 62.300 0.080 0.000 0.873 62 V CB 1.875 33.768 31.823 0.115 0.000 0.992 62 V HN -0.088 nan 8.190 nan 0.000 0.428 63 Q N 3.235 123.132 119.800 0.162 0.000 2.274 63 Q HA 0.698 5.038 4.340 0.001 0.000 0.268 63 Q C -2.083 174.023 176.000 0.177 0.000 1.015 63 Q CA -0.399 55.537 55.803 0.222 0.000 0.775 63 Q CB 2.449 31.422 28.738 0.392 0.000 1.256 63 Q HN 0.595 nan 8.270 nan 0.000 0.442 64 V N 4.399 124.369 119.914 0.092 0.000 2.487 64 V HA 0.552 4.673 4.120 0.001 0.000 0.298 64 V C -0.366 175.493 176.094 -0.392 0.000 1.028 64 V CA -0.699 61.533 62.300 -0.113 0.000 0.860 64 V CB 1.753 33.502 31.823 -0.123 0.000 0.991 64 V HN 0.736 nan 8.190 nan 0.000 0.427 65 R N 3.682 123.896 120.500 -0.477 0.000 2.474 65 R HA 0.707 5.048 4.340 0.001 0.000 0.295 65 R C -1.547 174.382 176.300 -0.618 0.000 0.980 65 R CA -0.388 55.406 56.100 -0.511 0.000 0.934 65 R CB 1.741 31.644 30.300 -0.661 0.000 1.101 65 R HN 0.574 nan 8.270 nan 0.000 0.469 66 F N 0.205 120.245 119.950 0.150 0.000 2.507 66 F HA 0.379 4.907 4.527 0.001 0.000 0.328 66 F C -0.074 175.849 175.800 0.206 0.000 1.136 66 F CA -0.765 57.402 58.000 0.278 0.000 0.930 66 F CB 2.354 41.602 39.000 0.412 0.000 1.166 66 F HN 0.247 nan 8.300 nan 0.000 0.436 67 T N 4.169 118.794 114.554 0.118 0.000 2.879 67 T HA 0.417 4.768 4.350 0.001 0.000 0.290 67 T C -2.820 171.335 174.700 -0.909 0.000 0.993 67 T CA -1.631 60.236 62.100 -0.389 0.000 0.975 67 T CB 2.204 70.916 68.868 -0.259 0.000 0.981 67 T HN 0.167 nan 8.240 nan 0.000 0.439 68 P HA 0.229 nan 4.420 nan 0.000 0.272 68 P C 0.675 177.360 177.300 -1.024 0.000 1.240 68 P CA -0.332 61.618 63.100 -1.917 0.000 0.791 68 P CB 0.626 31.082 31.700 -2.073 0.000 0.978 69 A N 2.141 124.540 122.820 -0.701 0.000 1.940 69 A HA -0.238 4.082 4.320 0.001 0.000 0.219 69 A C 1.872 179.285 177.584 -0.286 0.000 1.176 69 A CA 2.233 54.059 52.037 -0.351 0.000 0.631 69 A CB -1.911 16.987 19.000 -0.169 0.000 0.814 69 A HN 0.795 nan 8.150 nan 0.000 0.446 70 H N -2.008 116.938 119.070 -0.206 0.000 2.524 70 H HA 0.224 4.781 4.556 0.001 0.000 0.282 70 H C 0.463 175.692 175.328 -0.164 0.000 1.016 70 H CA 0.787 56.748 56.048 -0.144 0.000 1.270 70 H CB -0.637 29.065 29.762 -0.100 0.000 1.394 70 H HN 0.609 nan 8.280 nan 0.000 0.568 71 E N -0.248 119.840 120.200 -0.187 0.000 2.791 71 E HA -0.277 4.073 4.350 0.001 0.000 0.271 71 E C 0.868 177.483 176.600 0.024 0.000 1.044 71 E CA 0.580 56.892 56.400 -0.147 0.000 0.814 71 E CB -0.968 28.674 29.700 -0.095 0.000 1.400 71 E HN 0.636 nan 8.360 nan 0.000 0.423 72 R N -0.340 120.287 120.500 0.212 0.000 2.189 72 R HA 0.006 4.347 4.340 0.001 0.000 0.218 72 R C 1.009 177.463 176.300 0.258 0.000 1.074 72 R CA 1.602 57.815 56.100 0.188 0.000 0.991 72 R CB -0.017 30.363 30.300 0.133 0.000 0.883 72 R HN 0.301 nan 8.270 nan 0.000 0.457 73 F N -1.687 118.317 119.950 0.089 0.000 2.745 73 F HA 0.451 4.979 4.527 0.003 0.000 0.316 73 F C -0.729 175.087 175.800 0.026 0.000 1.155 73 F CA -1.482 56.535 58.000 0.029 0.000 0.937 73 F CB 1.116 40.127 39.000 0.018 0.000 1.361 73 F HN -0.115 nan 8.300 nan 0.000 0.472 74 H N -0.141 119.050 119.070 0.203 0.000 3.008 74 H HA 0.746 5.303 4.556 0.002 0.000 0.354 74 H C -2.319 173.196 175.328 0.311 0.000 1.252 74 H CA -1.175 54.923 56.048 0.083 0.000 1.117 74 H CB 1.927 31.661 29.762 -0.047 0.000 1.857 74 H HN 0.734 nan 8.280 nan 0.000 0.547 75 L N 1.227 122.739 121.223 0.483 0.000 2.334 75 L HA 0.709 5.050 4.340 0.001 0.000 0.273 75 L C -0.042 177.134 176.870 0.511 0.000 1.013 75 L CA -0.619 54.482 54.840 0.435 0.000 0.816 75 L CB 1.893 44.223 42.059 0.452 0.000 1.278 75 L HN 0.876 nan 8.230 nan 0.000 0.431 76 A N 2.517 125.553 122.820 0.359 0.000 2.343 76 A HA 0.740 5.060 4.320 0.001 0.000 0.308 76 A C -1.411 176.323 177.584 0.251 0.000 1.092 76 A CA -0.485 51.715 52.037 0.271 0.000 0.751 76 A CB 1.231 20.360 19.000 0.216 0.000 1.203 76 A HN 0.568 nan 8.150 nan 0.000 0.452 77 L N 2.925 124.339 121.223 0.318 0.000 2.264 77 L HA 0.632 4.972 4.340 0.001 0.000 0.289 77 L C -0.802 176.172 176.870 0.174 0.000 1.044 77 L CA -0.083 54.950 54.840 0.322 0.000 0.807 77 L CB 0.576 42.944 42.059 0.514 0.000 1.192 77 L HN 0.651 nan 8.230 nan 0.000 0.425 78 C N 3.682 122.962 119.300 -0.032 0.000 2.319 78 C HA 0.665 5.125 4.460 0.001 0.000 0.323 78 C C 0.605 175.272 174.990 -0.538 0.000 1.277 78 C CA -0.893 57.819 59.018 -0.511 0.000 1.517 78 C CB 0.384 27.232 27.740 -1.486 0.000 2.206 78 C HN 0.921 nan 8.230 nan 0.000 0.486 79 S N 3.662 118.931 115.700 -0.719 0.000 2.600 79 S HA 0.470 4.940 4.470 0.001 0.000 0.265 79 S C -2.648 171.340 174.600 -1.019 0.000 1.325 79 S CA -0.641 56.605 58.200 -1.589 0.000 1.002 79 S CB 0.093 62.337 63.200 -1.592 0.000 0.921 79 S HN 0.532 nan 8.310 nan 0.000 0.554 80 P HA 0.472 nan 4.420 nan 0.000 0.269 80 P C 0.537 177.642 177.300 -0.326 0.000 1.217 80 P CA 0.441 63.183 63.100 -0.596 0.000 0.783 80 P CB 0.234 31.605 31.700 -0.548 0.000 0.898 81 G N 0.641 109.382 108.800 -0.098 0.000 2.399 81 G HA2 0.008 3.968 3.960 0.001 0.000 0.256 81 G HA3 0.008 3.968 3.960 0.001 0.000 0.256 81 G C -0.196 174.719 174.900 0.024 0.000 1.236 81 G CA -0.365 44.736 45.100 0.001 0.000 0.914 81 G HN 0.288 nan 8.290 nan 0.000 0.482 82 D N -0.392 120.026 120.400 0.030 0.000 2.117 82 D HA -0.058 4.583 4.640 0.001 0.000 0.197 82 D C 2.678 178.998 176.300 0.033 0.000 0.987 82 D CA 1.560 55.575 54.000 0.025 0.000 0.829 82 D CB -0.147 40.661 40.800 0.014 0.000 0.961 82 D HN 0.147 nan 8.370 nan 0.000 0.460 83 V N -0.402 119.542 119.914 0.050 0.000 2.323 83 V HA -0.057 4.064 4.120 0.001 0.000 0.244 83 V C 1.182 177.334 176.094 0.097 0.000 1.041 83 V CA 0.990 63.331 62.300 0.068 0.000 1.025 83 V CB 0.002 31.855 31.823 0.051 0.000 0.656 83 V HN 0.098 nan 8.190 nan 0.000 0.451 84 S N -1.458 114.308 115.700 0.110 0.000 2.571 84 S HA 0.311 4.782 4.470 0.001 0.000 0.284 84 S C 0.329 174.927 174.600 -0.003 0.000 1.128 84 S CA -0.691 57.545 58.200 0.061 0.000 0.970 84 S CB 1.908 65.152 63.200 0.073 0.000 1.039 84 S HN 0.221 nan 8.310 nan 0.000 0.485 85 Q N 1.496 121.296 119.800 0.000 0.000 2.369 85 Q HA 0.067 4.408 4.340 0.001 0.000 0.206 85 Q C 0.970 176.951 176.000 -0.031 0.000 0.963 85 Q CA 0.818 56.616 55.803 -0.008 0.000 0.894 85 Q CB -0.283 28.465 28.738 0.017 0.000 0.965 85 Q HN 0.686 nan 8.270 nan 0.000 0.475 86 V N -4.410 115.482 119.914 -0.037 0.000 2.960 86 V HA 0.500 4.620 4.120 0.001 0.000 0.315 86 V C -0.703 175.350 176.094 -0.069 0.000 1.087 86 V CA -1.584 60.714 62.300 -0.003 0.000 0.982 86 V CB 1.164 33.023 31.823 0.061 0.000 1.039 86 V HN 0.070 nan 8.190 nan 0.000 0.437 87 W N 1.362 122.630 121.300 -0.052 0.000 2.223 87 W HA 0.539 5.199 4.660 0.000 0.000 0.334 87 W C -0.124 176.354 176.519 -0.069 0.000 1.334 87 W CA 0.280 57.582 57.345 -0.072 0.000 1.246 87 W CB 0.746 30.216 29.460 0.017 0.000 1.184 87 W HN 0.496 nan 8.180 nan 0.000 0.563 88 V N 5.638 125.610 119.914 0.096 0.000 2.531 88 V HA 0.330 4.450 4.120 0.001 0.000 0.301 88 V C -0.844 175.275 176.094 0.041 0.000 1.034 88 V CA -1.147 61.166 62.300 0.022 0.000 0.865 88 V CB 1.522 33.297 31.823 -0.081 0.000 0.995 88 V HN 0.266 nan 8.190 nan 0.000 0.424 89 L N 7.400 128.653 121.223 0.050 0.000 2.280 89 L HA 0.772 5.113 4.340 0.001 0.000 0.287 89 L C -0.214 176.644 176.870 -0.020 0.000 1.023 89 L CA 0.012 54.883 54.840 0.052 0.000 0.819 89 L CB 1.532 43.620 42.059 0.047 0.000 1.212 89 L HN 0.600 nan 8.230 nan 0.000 0.420 90 V N 3.344 123.247 119.914 -0.019 0.000 2.881 90 V HA 0.651 4.772 4.120 0.001 0.000 0.316 90 V C -0.850 175.170 176.094 -0.123 0.000 1.070 90 V CA -0.937 61.268 62.300 -0.159 0.000 0.976 90 V CB 1.855 33.596 31.823 -0.137 0.000 1.038 90 V HN 0.765 nan 8.190 nan 0.000 0.446 91 L N 3.194 124.248 121.223 -0.281 0.000 2.333 91 L HA 0.782 5.122 4.340 0.001 0.000 0.280 91 L C -1.161 175.581 176.870 -0.214 0.000 1.004 91 L CA -0.552 54.191 54.840 -0.161 0.000 0.820 91 L CB 1.849 43.820 42.059 -0.147 0.000 1.247 91 L HN 0.698 nan 8.230 nan 0.000 0.416 92 V N 4.002 123.832 119.914 -0.140 0.000 2.376 92 V HA 0.337 4.458 4.120 0.001 0.000 0.287 92 V C 0.001 176.081 176.094 -0.024 0.000 1.015 92 V CA -0.832 61.446 62.300 -0.037 0.000 0.834 92 V CB 1.388 33.131 31.823 -0.133 0.000 1.001 92 V HN 0.742 nan 8.190 nan 0.000 0.428 93 N N 3.241 121.983 118.700 0.070 0.000 2.479 93 N HA 0.354 5.094 4.740 0.001 0.000 0.257 93 N C 0.378 175.958 175.510 0.116 0.000 1.232 93 N CA 0.382 53.502 53.050 0.116 0.000 0.920 93 N CB 1.227 39.762 38.487 0.080 0.000 1.105 93 N HN 0.931 nan 8.380 nan 0.000 0.444 94 A N 1.579 124.483 122.820 0.140 0.000 2.540 94 A HA 0.437 4.758 4.320 0.001 0.000 0.239 94 A C 1.402 179.041 177.584 0.090 0.000 1.061 94 A CA 0.540 52.649 52.037 0.120 0.000 0.758 94 A CB -0.817 18.250 19.000 0.112 0.000 0.991 94 A HN 1.201 nan 8.150 nan 0.000 0.502 95 G N 0.827 109.676 108.800 0.081 0.000 2.175 95 G HA2 0.145 4.106 3.960 0.001 0.000 0.244 95 G HA3 0.145 4.106 3.960 0.001 0.000 0.244 95 G C 1.655 176.587 174.900 0.054 0.000 0.982 95 G CA 0.946 46.082 45.100 0.060 0.000 0.641 95 G HN 2.802 nan 8.290 nan 0.000 0.527 96 G N -1.162 107.680 108.800 0.069 0.000 2.199 96 G HA2 -0.082 3.879 3.960 0.001 0.000 0.254 96 G HA3 -0.082 3.879 3.960 0.001 0.000 0.254 96 G C -0.112 174.833 174.900 0.076 0.000 0.982 96 G CA 1.245 46.380 45.100 0.058 0.000 0.632 96 G HN 1.600 nan 8.290 nan 0.000 0.529 97 E N 0.668 120.914 120.200 0.077 0.000 2.304 97 E HA 0.461 4.811 4.350 0.001 0.000 0.277 97 E C -2.810 173.827 176.600 0.061 0.000 0.898 97 E CA -1.640 54.807 56.400 0.079 0.000 0.764 97 E CB 2.655 32.384 29.700 0.049 0.000 1.216 97 E HN 0.108 nan 8.360 nan 0.000 0.419 98 P HA 0.334 nan 4.420 nan 0.000 0.274 98 P C -0.787 176.590 177.300 0.129 0.000 1.246 98 P CA -0.233 62.908 63.100 0.069 0.000 0.795 98 P CB 0.515 32.224 31.700 0.016 0.000 1.006 99 F N 0.074 120.008 119.950 -0.026 0.000 2.601 99 F HA 0.659 5.186 4.527 0.001 0.000 0.309 99 F C -1.755 174.033 175.800 -0.019 0.000 1.089 99 F CA -0.475 57.509 58.000 -0.026 0.000 0.940 99 F CB 1.862 40.852 39.000 -0.016 0.000 1.273 99 F HN 0.582 nan 8.300 nan 0.000 0.450 100 A N 3.399 125.666 122.820 -0.921 0.000 2.605 100 A HA 0.620 4.941 4.320 0.001 0.000 0.294 100 A C -2.049 175.054 177.584 -0.802 0.000 1.062 100 A CA -0.753 50.890 52.037 -0.656 0.000 0.682 100 A CB 1.210 20.061 19.000 -0.248 0.000 1.278 100 A HN 0.683 nan 8.150 nan 0.000 0.410 101 V N 2.575 122.244 119.914 -0.408 0.000 2.439 101 V HA 0.230 4.351 4.120 0.001 0.000 0.271 101 V C 1.431 177.434 176.094 -0.152 0.000 1.040 101 V CA 0.768 62.940 62.300 -0.213 0.000 1.002 101 V CB 0.893 32.680 31.823 -0.060 0.000 1.000 101 V HN 1.274 nan 8.190 nan 0.000 0.477 102 V N 1.900 121.731 119.914 -0.138 0.000 3.565 102 V HA 0.350 4.471 4.120 0.001 0.000 0.260 102 V C 0.381 176.431 176.094 -0.074 0.000 1.231 102 V CA 0.507 62.743 62.300 -0.106 0.000 1.100 102 V CB -0.159 31.598 31.823 -0.110 0.000 0.807 102 V HN 0.834 nan 8.190 nan 0.000 0.454 103 Q N 0.492 120.260 119.800 -0.053 0.000 2.438 103 Q HA 0.577 4.917 4.340 0.001 0.000 0.272 103 Q C -1.811 174.190 176.000 0.001 0.000 0.994 103 Q CA -0.409 55.375 55.803 -0.031 0.000 0.887 103 Q CB 2.941 31.658 28.738 -0.036 0.000 1.432 103 Q HN 0.474 nan 8.270 nan 0.000 0.392 104 V N 0.068 119.990 119.914 0.015 0.000 2.680 104 V HA 0.746 4.866 4.120 0.001 0.000 0.309 104 V C -1.309 174.825 176.094 0.067 0.000 1.052 104 V CA -0.518 61.812 62.300 0.051 0.000 0.908 104 V CB 1.921 33.768 31.823 0.041 0.000 1.001 104 V HN 0.840 nan 8.190 nan 0.000 0.431 105 Q N 2.465 122.346 119.800 0.134 0.000 2.323 105 Q HA 0.521 4.862 4.340 0.001 0.000 0.271 105 Q C 0.367 176.494 176.000 0.211 0.000 1.048 105 Q CA -0.704 55.180 55.803 0.135 0.000 0.792 105 Q CB 3.075 31.872 28.738 0.097 0.000 1.280 105 Q HN 0.832 nan 8.270 nan 0.000 0.441 106 R N 1.394 121.984 120.500 0.149 0.000 2.092 106 R HA 0.032 4.373 4.340 0.001 0.000 0.231 106 R C -0.036 176.406 176.300 0.237 0.000 1.119 106 R CA 1.336 57.531 56.100 0.158 0.000 0.970 106 R CB 0.503 30.863 30.300 0.099 0.000 0.864 106 R HN 0.426 nan 8.270 nan 0.000 0.440 107 R N -0.249 120.382 120.500 0.218 0.000 2.599 107 R HA 0.152 4.493 4.340 0.001 0.000 0.295 107 R C -1.236 175.181 176.300 0.195 0.000 0.963 107 R CA -1.050 55.205 56.100 0.258 0.000 0.883 107 R CB 1.321 31.714 30.300 0.155 0.000 1.171 107 R HN -0.049 nan 8.270 nan 0.000 0.450 108 F N 2.548 122.494 119.950 -0.007 0.000 2.580 108 F HA -0.006 4.522 4.527 0.001 0.000 0.398 108 F C -0.224 175.399 175.800 -0.294 0.000 1.023 108 F CA -0.223 57.467 58.000 -0.517 0.000 1.188 108 F CB 0.212 38.962 39.000 -0.417 0.000 1.005 108 F HN 0.543 nan 8.300 nan 0.000 0.546 109 A N 5.274 127.688 122.820 -0.677 0.000 2.586 109 A HA 0.463 4.784 4.320 0.001 0.000 0.320 109 A C 0.748 177.870 177.584 -0.770 0.000 1.281 109 A CA 0.092 51.782 52.037 -0.579 0.000 0.775 109 A CB 0.167 18.998 19.000 -0.282 0.000 1.122 109 A HN 0.882 nan 8.150 nan 0.000 0.470 110 S N 1.562 116.651 115.700 -1.019 0.000 2.355 110 S HA -0.192 4.279 4.470 0.001 0.000 0.222 110 S C 1.271 175.642 174.600 -0.383 0.000 1.031 110 S CA 1.491 59.184 58.200 -0.846 0.000 0.993 110 S CB -0.491 62.296 63.200 -0.689 0.000 0.859 110 S HN 0.724 nan 8.310 nan 0.000 0.453 111 E N 2.052 122.090 120.200 -0.271 0.000 2.110 111 E HA -0.052 4.298 4.350 0.001 0.000 0.193 111 E C 2.443 179.022 176.600 -0.034 0.000 0.988 111 E CA 0.989 57.318 56.400 -0.117 0.000 0.804 111 E CB -0.451 29.217 29.700 -0.052 0.000 0.745 111 E HN 0.714 nan 8.360 nan 0.000 0.458 112 A N 1.250 124.000 122.820 -0.117 0.000 1.902 112 A HA -0.133 4.188 4.320 0.001 0.000 0.217 112 A C 2.550 180.066 177.584 -0.112 0.000 1.181 112 A CA 1.114 53.091 52.037 -0.101 0.000 0.623 112 A CB -0.657 18.257 19.000 -0.144 0.000 0.818 112 A HN 0.105 nan 8.150 nan 0.000 0.443 113 V N 0.037 119.845 119.914 -0.177 0.000 2.261 113 V HA -0.240 3.881 4.120 0.001 0.000 0.246 113 V C 2.798 178.745 176.094 -0.245 0.000 1.047 113 V CA 2.417 64.604 62.300 -0.188 0.000 1.015 113 V CB -0.904 30.822 31.823 -0.162 0.000 0.642 113 V HN 0.571 nan 8.190 nan 0.000 0.446 114 S N -1.283 114.273 115.700 -0.240 0.000 2.383 114 S HA -0.256 4.215 4.470 0.001 0.000 0.229 114 S C 1.827 176.246 174.600 -0.302 0.000 1.030 114 S CA 1.798 59.821 58.200 -0.295 0.000 1.002 114 S CB -0.439 62.604 63.200 -0.262 0.000 0.829 114 S HN 0.728 nan 8.310 nan 0.000 0.467 115 H N 1.020 119.961 119.070 -0.215 0.000 2.357 115 H HA 0.040 4.596 4.556 0.001 0.000 0.301 115 H C 2.461 177.670 175.328 -0.198 0.000 1.082 115 H CA 1.632 57.568 56.048 -0.188 0.000 1.342 115 H CB -0.070 29.599 29.762 -0.155 0.000 1.389 115 H HN 0.257 nan 8.280 nan 0.000 0.511 116 S N 0.273 115.929 115.700 -0.074 0.000 2.382 116 S HA -0.137 4.334 4.470 0.001 0.000 0.228 116 S C 2.169 176.659 174.600 -0.184 0.000 1.027 116 S CA 0.987 59.116 58.200 -0.119 0.000 0.991 116 S CB -0.225 62.905 63.200 -0.117 0.000 0.823 116 S HN 0.271 nan 8.310 nan 0.000 0.469 117 L N 1.181 122.227 121.223 -0.294 0.000 2.027 117 L HA -0.114 4.226 4.340 0.001 0.000 0.206 117 L C 2.878 179.450 176.870 -0.497 0.000 1.074 117 L CA 1.201 55.767 54.840 -0.455 0.000 0.745 117 L CB -0.811 40.866 42.059 -0.637 0.000 0.898 117 L HN 0.328 nan 8.230 nan 0.000 0.433 118 A N 0.049 122.635 122.820 -0.390 0.000 1.908 118 A HA -0.250 4.071 4.320 0.001 0.000 0.218 118 A C 2.220 179.678 177.584 -0.211 0.000 1.181 118 A CA 1.881 53.725 52.037 -0.322 0.000 0.627 118 A CB -0.753 18.085 19.000 -0.270 0.000 0.818 118 A HN 0.320 nan 8.150 nan 0.000 0.445 119 L N -0.249 120.883 121.223 -0.151 0.000 2.017 119 L HA -0.070 4.270 4.340 0.001 0.000 0.208 119 L C 2.745 179.570 176.870 -0.075 0.000 1.073 119 L CA 2.236 57.016 54.840 -0.100 0.000 0.745 119 L CB -1.032 40.973 42.059 -0.090 0.000 0.894 119 L HN 0.370 nan 8.230 nan 0.000 0.432 120 A N -0.413 122.366 122.820 -0.068 0.000 1.892 120 A HA -0.225 4.096 4.320 0.001 0.000 0.218 120 A C 2.470 180.186 177.584 0.221 0.000 1.188 120 A CA 2.409 54.494 52.037 0.081 0.000 0.631 120 A CB -1.338 17.770 19.000 0.179 0.000 0.822 120 A HN 0.606 nan 8.150 nan 0.000 0.447 121 A N 0.202 123.038 122.820 0.028 0.000 1.865 121 A HA -0.145 4.176 4.320 0.001 0.000 0.217 121 A C 2.570 180.267 177.584 0.189 0.000 1.191 121 A CA 2.814 54.945 52.037 0.157 0.000 0.623 121 A CB -1.149 17.656 19.000 -0.325 0.000 0.826 121 A HN 1.096 nan 8.150 nan 0.000 0.444 122 S N -0.026 115.711 115.700 0.062 0.000 2.383 122 S HA -0.067 4.403 4.470 0.001 0.000 0.227 122 S C 1.901 176.579 174.600 0.130 0.000 1.026 122 S CA 1.382 59.629 58.200 0.078 0.000 0.981 122 S CB -0.768 62.444 63.200 0.020 0.000 0.818 122 S HN 0.425 nan 8.310 nan 0.000 0.472 123 L N 1.526 122.809 121.223 0.100 0.000 2.046 123 L HA -0.128 4.213 4.340 0.001 0.000 0.208 123 L C 2.761 179.809 176.870 0.297 0.000 1.077 123 L CA 1.872 56.786 54.840 0.124 0.000 0.747 123 L CB -0.740 41.271 42.059 -0.080 0.000 0.896 123 L HN 0.342 nan 8.230 nan 0.000 0.432 124 D N -0.461 120.131 120.400 0.320 0.000 2.084 124 D HA -0.170 4.470 4.640 0.001 0.000 0.194 124 D C 2.033 178.526 176.300 0.323 0.000 0.990 124 D CA 1.748 55.990 54.000 0.403 0.000 0.826 124 D CB 0.069 41.241 40.800 0.621 0.000 0.971 124 D HN 0.107 nan 8.370 nan 0.000 0.453 125 T N 0.044 114.769 114.554 0.286 0.000 2.699 125 T HA -0.190 4.161 4.350 0.001 0.000 0.268 125 T C 1.775 176.579 174.700 0.172 0.000 1.036 125 T CA 1.270 63.496 62.100 0.210 0.000 1.147 125 T CB -0.320 68.651 68.868 0.172 0.000 0.862 125 T HN 0.314 nan 8.240 nan 0.000 0.446 126 Q N 0.039 119.959 119.800 0.200 0.000 2.515 126 Q HA 0.185 4.525 4.340 0.001 0.000 0.212 126 Q C 1.483 177.556 176.000 0.122 0.000 0.970 126 Q CA 0.368 56.281 55.803 0.184 0.000 0.941 126 Q CB 0.016 28.920 28.738 0.278 0.000 0.998 126 Q HN 0.675 nan 8.270 nan 0.000 0.518 127 G N 0.128 109.014 108.800 0.145 0.000 2.137 127 G HA2 -0.293 3.668 3.960 0.001 0.000 0.237 127 G HA3 -0.293 3.668 3.960 0.001 0.000 0.237 127 G C -0.428 174.474 174.900 0.003 0.000 1.002 127 G CA -0.355 44.779 45.100 0.056 0.000 0.702 127 G HN 0.321 nan 8.290 nan 0.000 0.515 128 Y N 1.785 122.115 120.300 0.050 0.000 2.411 128 Y HA 0.408 4.957 4.550 -0.001 0.000 0.333 128 Y C 1.567 177.475 175.900 0.013 0.000 1.186 128 Y CA 0.469 58.586 58.100 0.027 0.000 1.381 128 Y CB 0.885 39.361 38.460 0.025 0.000 1.273 128 Y HN 0.434 nan 8.280 nan 0.000 0.546 129 S N 0.655 116.431 115.700 0.126 0.000 2.593 129 S HA 0.080 4.551 4.470 0.001 0.000 0.269 129 S C 0.966 175.576 174.600 0.017 0.000 1.334 129 S CA -0.739 57.492 58.200 0.053 0.000 1.015 129 S CB 1.020 64.234 63.200 0.023 0.000 0.912 129 S HN 0.522 nan 8.310 nan 0.000 0.541 130 V N 2.015 121.895 119.914 -0.057 0.000 2.332 130 V HA -0.202 3.919 4.120 0.001 0.000 0.248 130 V C 2.641 178.667 176.094 -0.112 0.000 1.055 130 V CA 2.155 64.351 62.300 -0.173 0.000 1.038 130 V CB -1.236 30.477 31.823 -0.183 0.000 0.651 130 V HN 0.842 nan 8.190 nan 0.000 0.450 131 N N 0.361 119.032 118.700 -0.048 0.000 2.069 131 N HA -0.181 4.560 4.740 0.001 0.000 0.191 131 N C 1.579 177.094 175.510 0.008 0.000 1.031 131 N CA 1.871 54.906 53.050 -0.026 0.000 0.852 131 N CB -0.372 38.102 38.487 -0.021 0.000 1.018 131 N HN 0.499 nan 8.380 nan 0.000 0.423 132 D N 0.610 121.037 120.400 0.043 0.000 2.144 132 D HA -0.002 4.639 4.640 0.001 0.000 0.200 132 D C 2.135 178.462 176.300 0.045 0.000 0.978 132 D CA 0.362 54.426 54.000 0.107 0.000 0.833 132 D CB -0.230 40.710 40.800 0.233 0.000 0.961 132 D HN 0.294 nan 8.370 nan 0.000 0.470 133 I N 0.624 121.186 120.570 -0.013 0.000 2.226 133 I HA -0.232 3.938 4.170 0.001 0.000 0.245 133 I C 2.335 178.391 176.117 -0.102 0.000 1.100 133 I CA 0.749 61.992 61.300 -0.095 0.000 1.374 133 I CB -0.131 37.781 38.000 -0.147 0.000 1.057 133 I HN -0.024 nan 8.210 nan 0.000 0.413 134 I N -0.172 120.342 120.570 -0.094 0.000 2.142 134 I HA -0.376 3.795 4.170 0.001 0.000 0.240 134 I C 2.706 178.808 176.117 -0.023 0.000 1.078 134 I CA 1.602 62.854 61.300 -0.081 0.000 1.343 134 I CB -0.715 37.237 38.000 -0.081 0.000 1.046 134 I HN 0.357 nan 8.210 nan 0.000 0.405 135 H N 1.139 120.161 119.070 -0.081 0.000 2.352 135 H HA -0.170 4.385 4.556 -0.002 0.000 0.299 135 H C 2.396 177.680 175.328 -0.075 0.000 1.097 135 H CA 1.877 57.887 56.048 -0.063 0.000 1.311 135 H CB 0.154 29.892 29.762 -0.040 0.000 1.377 135 H HN 0.287 nan 8.280 nan 0.000 0.504 136 I N 0.923 121.426 120.570 -0.112 0.000 2.252 136 I HA -0.186 3.985 4.170 0.001 0.000 0.245 136 I C 1.323 177.340 176.117 -0.167 0.000 1.102 136 I CA 0.315 61.508 61.300 -0.179 0.000 1.385 136 I CB -0.037 37.846 38.000 -0.194 0.000 1.064 136 I HN 0.090 nan 8.210 nan 0.000 0.414 140 E N 1.125 121.248 120.200 -0.129 0.000 2.110 140 E HA -0.134 4.216 4.350 0.001 0.000 0.193 140 E C 1.698 178.236 176.600 -0.102 0.000 0.988 140 E CA 1.618 57.950 56.400 -0.114 0.000 0.804 140 E CB -0.288 29.343 29.700 -0.115 0.000 0.745 140 E HN 0.538 nan 8.360 nan 0.000 0.458 141 G N -0.543 108.199 108.800 -0.096 0.000 2.985 141 G HA2 0.113 4.074 3.960 0.001 0.000 0.209 141 G HA3 0.113 4.074 3.960 0.001 0.000 0.209 141 G C 1.011 175.870 174.900 -0.068 0.000 1.165 141 G CA 0.388 45.439 45.100 -0.080 0.000 0.776 141 G HN 0.450 nan 8.290 nan 0.000 0.541 142 G N -0.958 107.799 108.800 -0.072 0.000 2.176 142 G HA2 -0.240 3.720 3.960 0.001 0.000 0.252 142 G HA3 -0.240 3.720 3.960 0.001 0.000 0.252 142 G C 0.171 175.043 174.900 -0.048 0.000 1.024 142 G CA 0.762 45.827 45.100 -0.058 0.000 0.755 142 G HN 0.784 nan 8.290 nan 0.000 0.507 143 Q N 0.000 119.767 119.800 -0.055 0.000 2.315 143 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 143 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 143 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481