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 3jwn_1_K DATA FIRST_RESID 1 DATA SEQUENCE ADSTITIRGY VRDNGcSVAA ESTNFTVDLM ENAAKQFNNI GATTPVVPFR DATA SEQUENCE ILLSPcGNAV SAVKVGFTGV ADSHNANLLA LENTVSAAAG LGIQLLNEQQ DATA SEQUENCE NQIPLNAPSS ALSWTTLTPG KPNTLNFYAR LMATQVPVTA GHINATATFT DATA SEQUENCE LEYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 0.577 120.975 120.400 -0.003 0.000 2.123 2 D HA 0.036 4.676 4.640 0.000 0.000 0.196 2 D C 0.403 176.701 176.300 -0.003 0.000 0.992 2 D CA 1.966 55.965 54.000 -0.003 0.000 0.833 2 D CB 0.152 40.950 40.800 -0.003 0.000 0.954 2 D HN 0.354 nan 8.370 nan 0.000 0.455 3 S N -2.305 113.393 115.700 -0.004 0.000 2.627 3 S HA 0.259 4.729 4.470 0.000 0.000 0.268 3 S C -1.089 173.508 174.600 -0.005 0.000 1.130 3 S CA -0.780 57.418 58.200 -0.004 0.000 0.819 3 S CB 2.218 65.416 63.200 -0.004 0.000 1.100 3 S HN -0.089 nan 8.310 nan 0.000 0.465 4 T N 1.813 116.364 114.554 -0.006 0.000 2.856 4 T HA 0.680 5.030 4.350 0.000 0.000 0.283 4 T C -0.729 173.966 174.700 -0.008 0.000 1.008 4 T CA -0.415 61.681 62.100 -0.007 0.000 0.997 4 T CB 0.721 69.585 68.868 -0.007 0.000 0.992 4 T HN 0.429 nan 8.240 nan 0.000 0.454 5 I N 2.585 123.150 120.570 -0.009 0.000 2.389 5 I HA 0.296 4.466 4.170 0.000 0.000 0.288 5 I C 0.087 176.196 176.117 -0.014 0.000 0.999 5 I CA -0.689 60.605 61.300 -0.010 0.000 1.129 5 I CB 1.783 39.777 38.000 -0.010 0.000 1.288 5 I HN 0.525 nan 8.210 nan 0.000 0.444 6 T N 6.562 121.106 114.554 -0.015 0.000 2.799 6 T HA 0.507 4.857 4.350 0.000 0.000 0.286 6 T C 0.010 174.695 174.700 -0.025 0.000 0.973 6 T CA -0.353 61.735 62.100 -0.021 0.000 1.035 6 T CB 1.168 70.024 68.868 -0.021 0.000 0.932 6 T HN 0.190 nan 8.240 nan 0.000 0.469 7 I N 3.336 123.887 120.570 -0.032 0.000 2.377 7 I HA 0.518 4.688 4.170 0.000 0.000 0.293 7 I C 0.434 176.515 176.117 -0.059 0.000 0.987 7 I CA -0.639 60.638 61.300 -0.038 0.000 1.185 7 I CB 1.631 39.611 38.000 -0.034 0.000 1.341 7 I HN 0.484 nan 8.210 nan 0.000 0.455 8 R N 2.319 122.779 120.500 -0.067 0.000 2.795 8 R HA 0.841 5.181 4.340 0.000 0.000 0.275 8 R C -0.339 175.886 176.300 -0.126 0.000 0.981 8 R CA -0.738 55.295 56.100 -0.112 0.000 0.917 8 R CB 2.845 33.093 30.300 -0.088 0.000 1.202 8 R HN 0.948 nan 8.270 nan 0.000 0.469 9 G N 0.528 109.177 108.800 -0.251 0.000 2.327 9 G HA2 0.239 4.199 3.960 0.000 0.000 0.291 9 G HA3 0.239 4.199 3.960 0.000 0.000 0.291 9 G C -2.196 172.427 174.900 -0.462 0.000 1.290 9 G CA -0.732 44.243 45.100 -0.209 0.000 0.857 9 G HN 0.386 nan 8.290 nan 0.000 0.520 10 Y N -1.879 118.416 120.300 -0.008 0.000 2.588 10 Y HA 0.595 5.145 4.550 0.000 0.000 0.343 10 Y C 0.946 176.840 175.900 -0.010 0.000 1.065 10 Y CA -0.923 57.172 58.100 -0.009 0.000 1.038 10 Y CB 1.982 40.436 38.460 -0.011 0.000 1.297 10 Y HN 0.367 nan 8.280 nan 0.000 0.467 11 V N 0.423 120.428 119.914 0.152 0.000 2.339 11 V HA 0.154 4.274 4.120 0.000 0.000 0.234 11 V C 0.083 176.219 176.094 0.070 0.000 1.053 11 V CA 0.529 62.879 62.300 0.082 0.000 1.042 11 V CB -0.337 31.515 31.823 0.048 0.000 0.678 11 V HN 0.801 nan 8.190 nan 0.000 0.475 12 R N 0.797 121.332 120.500 0.059 0.000 1.094 12 R HA -0.128 4.212 4.340 0.000 0.000 0.425 12 R C -0.974 175.325 176.300 -0.002 0.000 1.354 12 R CA 0.139 56.248 56.100 0.015 0.000 1.170 12 R CB -0.870 29.421 30.300 -0.014 0.000 3.409 12 R HN 0.513 nan 8.270 nan 0.000 0.505 13 D N 1.670 122.061 120.400 -0.014 0.000 2.308 13 D HA 0.169 4.809 4.640 0.000 0.000 0.251 13 D C 0.167 176.440 176.300 -0.046 0.000 1.127 13 D CA -0.159 53.829 54.000 -0.020 0.000 0.876 13 D CB 0.781 41.572 40.800 -0.014 0.000 1.176 13 D HN 0.201 nan 8.370 nan 0.000 0.446 14 N N 0.511 119.185 118.700 -0.044 0.000 2.381 14 N HA 0.395 5.136 4.740 0.000 0.000 0.254 14 N C 0.656 176.092 175.510 -0.124 0.000 1.264 14 N CA -0.314 52.692 53.050 -0.073 0.000 0.942 14 N CB 0.872 39.334 38.487 -0.041 0.000 1.190 14 N HN 0.440 nan 8.380 nan 0.000 0.495 15 G N -0.700 107.979 108.800 -0.202 0.000 2.624 15 G HA2 0.273 4.233 3.960 0.000 0.000 0.217 15 G HA3 0.273 4.233 3.960 0.000 0.000 0.217 15 G C -0.740 174.140 174.900 -0.034 0.000 1.506 15 G CA -0.088 44.806 45.100 -0.343 0.000 1.072 15 G HN 0.593 nan 8.290 nan 0.000 0.568 16 c N -1.145 117.537 118.600 0.138 0.000 2.507 16 c HA 0.679 5.249 4.570 0.000 0.000 0.319 16 c C 0.617 174.798 174.090 0.151 0.000 1.208 16 c CA -0.597 55.847 56.329 0.192 0.000 1.619 16 c CB 1.203 43.883 42.510 0.284 0.000 2.230 16 c HN 0.597 nan 8.230 nan 0.000 0.492 17 S N 1.635 117.393 115.700 0.098 0.000 2.474 17 S HA 0.443 4.913 4.470 0.000 0.000 0.276 17 S C -0.415 174.237 174.600 0.087 0.000 1.227 17 S CA -0.255 57.992 58.200 0.079 0.000 1.050 17 S CB 0.089 63.319 63.200 0.051 0.000 0.939 17 S HN 0.520 nan 8.310 nan 0.000 0.490 18 V N 4.796 124.766 119.914 0.092 0.000 2.394 18 V HA 0.692 4.812 4.120 0.000 0.000 0.282 18 V C 0.290 176.417 176.094 0.054 0.000 1.031 18 V CA -0.706 61.647 62.300 0.087 0.000 0.881 18 V CB 1.082 32.979 31.823 0.123 0.000 0.982 18 V HN 0.959 nan 8.190 nan 0.000 0.451 19 A N 4.407 127.247 122.820 0.035 0.000 2.328 19 A HA 0.829 5.149 4.320 0.000 0.000 0.318 19 A C 0.143 177.730 177.584 0.006 0.000 1.347 19 A CA -0.372 51.677 52.037 0.020 0.000 0.842 19 A CB 0.736 19.747 19.000 0.019 0.000 1.148 19 A HN 1.154 nan 8.150 nan 0.000 0.499 20 A N 2.336 125.155 122.820 -0.002 0.000 2.276 20 A HA 0.555 4.875 4.320 0.000 0.000 0.300 20 A C 0.178 177.764 177.584 0.003 0.000 1.235 20 A CA -0.398 51.630 52.037 -0.015 0.000 0.867 20 A CB 0.193 19.170 19.000 -0.038 0.000 1.137 20 A HN 0.817 nan 8.150 nan 0.000 0.527 21 E N 2.526 122.752 120.200 0.042 0.000 2.289 21 E HA 0.310 4.660 4.350 0.000 0.000 0.278 21 E C 0.140 176.720 176.600 -0.034 0.000 1.032 21 E CA -0.258 56.160 56.400 0.031 0.000 0.854 21 E CB 0.593 30.343 29.700 0.084 0.000 1.046 21 E HN 0.716 nan 8.360 nan 0.000 0.409 22 S N 3.031 118.691 115.700 -0.068 0.000 2.565 22 S HA 0.243 4.713 4.470 0.000 0.000 0.274 22 S C 0.043 174.547 174.600 -0.159 0.000 1.309 22 S CA -0.807 57.315 58.200 -0.129 0.000 1.043 22 S CB 1.588 64.735 63.200 -0.089 0.000 0.939 22 S HN 0.415 nan 8.310 nan 0.000 0.504 23 T N 3.127 117.520 114.554 -0.267 0.000 2.907 23 T HA 0.442 4.792 4.350 0.000 0.000 0.284 23 T C -0.263 174.200 174.700 -0.395 0.000 1.004 23 T CA -0.587 61.306 62.100 -0.345 0.000 1.063 23 T CB 0.623 69.188 68.868 -0.504 0.000 0.992 23 T HN 0.701 nan 8.240 nan 0.000 0.483 24 N N 1.271 119.720 118.700 -0.417 0.000 2.346 24 N HA 0.422 5.162 4.740 0.000 0.000 0.289 24 N C -1.673 173.615 175.510 -0.369 0.000 1.027 24 N CA -0.709 52.163 53.050 -0.297 0.000 0.864 24 N CB 0.687 39.098 38.487 -0.126 0.000 1.370 24 N HN 0.386 nan 8.380 nan 0.000 0.481 25 F N 0.585 120.542 119.950 0.012 0.000 2.422 25 F HA 0.328 4.855 4.527 0.000 0.000 0.333 25 F C 1.856 177.668 175.800 0.020 0.000 1.095 25 F CA -0.523 57.488 58.000 0.018 0.000 1.038 25 F CB 2.085 41.095 39.000 0.016 0.000 1.156 25 F HN 0.447 nan 8.300 nan 0.000 0.483 26 T N 0.879 115.556 114.554 0.204 0.000 3.111 26 T HA -0.010 4.340 4.350 0.000 0.000 0.236 26 T C 1.885 176.646 174.700 0.101 0.000 0.984 26 T CA 1.123 63.293 62.100 0.116 0.000 1.195 26 T CB -0.341 68.571 68.868 0.074 0.000 0.929 26 T HN 0.579 nan 8.240 nan 0.000 0.431 27 V N 2.000 121.974 119.914 0.100 0.000 0.657 27 V HA -0.451 3.669 4.120 0.000 0.000 0.092 27 V C 0.528 176.645 176.094 0.038 0.000 1.253 27 V CA 3.607 65.944 62.300 0.060 0.000 3.207 27 V CB -1.685 30.164 31.823 0.043 0.000 0.436 27 V HN 1.083 nan 8.190 nan 0.000 0.427 28 D N -0.456 119.965 120.400 0.035 0.000 2.848 28 D HA -0.206 4.434 4.640 0.000 0.000 0.245 28 D C 0.380 176.686 176.300 0.010 0.000 1.122 28 D CA 1.455 55.467 54.000 0.021 0.000 0.769 28 D CB -1.717 39.097 40.800 0.022 0.000 1.025 28 D HN 2.206 nan 8.370 nan 0.000 0.423 29 L N -1.806 119.419 121.223 0.004 0.000 4.061 29 L HA -0.320 4.020 4.340 0.000 0.000 0.466 29 L C 1.140 178.010 176.870 -0.000 0.000 1.140 29 L CA 1.506 56.344 54.840 -0.004 0.000 0.764 29 L CB -1.517 40.537 42.059 -0.009 0.000 1.688 29 L HN 0.466 nan 8.230 nan 0.000 0.855 30 M N -0.702 118.900 119.600 0.003 0.000 2.755 30 M HA 0.063 4.543 4.480 0.000 0.000 0.247 30 M C 1.824 178.125 176.300 0.001 0.000 1.275 30 M CA 1.015 56.317 55.300 0.004 0.000 1.252 30 M CB 0.059 32.664 32.600 0.008 0.000 1.215 30 M HN 0.484 nan 8.290 nan 0.000 0.527 31 E N 0.946 121.147 120.200 0.001 0.000 2.274 31 E HA -0.091 4.259 4.350 0.000 0.000 0.194 31 E C 1.326 177.925 176.600 -0.002 0.000 0.996 31 E CA 0.987 57.384 56.400 -0.004 0.000 0.840 31 E CB -0.240 29.456 29.700 -0.007 0.000 0.772 31 E HN 0.686 nan 8.360 nan 0.000 0.491 32 N N 0.334 119.031 118.700 -0.005 0.000 2.333 32 N HA -0.025 4.715 4.740 0.000 0.000 0.178 32 N C 1.830 177.337 175.510 -0.004 0.000 1.018 32 N CA 0.716 53.762 53.050 -0.008 0.000 0.882 32 N CB 0.067 38.544 38.487 -0.017 0.000 0.984 32 N HN 0.027 nan 8.380 nan 0.000 0.434 33 A N 1.010 123.828 122.820 -0.003 0.000 1.930 33 A HA 0.157 4.477 4.320 0.000 0.000 0.217 33 A C 1.698 179.285 177.584 0.005 0.000 1.175 33 A CA 1.353 53.389 52.037 -0.001 0.000 0.627 33 A CB -0.329 18.671 19.000 -0.001 0.000 0.815 33 A HN 0.288 nan 8.150 nan 0.000 0.443 34 A N -0.883 121.941 122.820 0.008 0.000 3.181 34 A HA 0.527 4.847 4.320 0.000 0.000 0.293 34 A C 0.599 178.200 177.584 0.027 0.000 1.346 34 A CA -0.209 51.838 52.037 0.016 0.000 1.018 34 A CB -0.338 18.669 19.000 0.011 0.000 1.093 34 A HN 0.332 nan 8.150 nan 0.000 0.629 35 K N -0.437 119.980 120.400 0.028 0.000 2.727 35 K HA 0.346 4.666 4.320 0.000 0.000 0.299 35 K C 0.741 177.379 176.600 0.064 0.000 0.996 35 K CA -0.252 56.061 56.287 0.044 0.000 1.212 35 K CB 0.030 32.543 32.500 0.022 0.000 1.529 35 K HN 0.265 nan 8.250 nan 0.000 0.646 36 Q N -0.094 119.742 119.800 0.059 0.000 2.457 36 Q HA -0.246 4.094 4.340 0.000 0.000 0.283 36 Q C 0.285 176.334 176.000 0.081 0.000 1.234 36 Q CA 0.423 56.254 55.803 0.047 0.000 0.877 36 Q CB -1.033 27.713 28.738 0.014 0.000 1.250 36 Q HN 0.564 nan 8.270 nan 0.000 0.481 37 F N 0.597 120.538 119.950 -0.015 0.000 2.126 37 F HA -0.037 4.490 4.527 0.000 0.000 0.299 37 F C 1.104 176.896 175.800 -0.012 0.000 1.096 37 F CA 2.175 60.168 58.000 -0.012 0.000 1.255 37 F CB 0.257 39.250 39.000 -0.011 0.000 0.997 37 F HN 0.349 nan 8.300 nan 0.000 0.479 38 N N -1.734 116.970 118.700 0.006 0.000 3.339 38 N HA 0.004 4.744 4.740 0.000 0.000 0.275 38 N C 0.175 175.686 175.510 0.002 0.000 1.514 38 N CA 0.262 53.267 53.050 -0.075 0.000 0.879 38 N CB 0.182 38.575 38.487 -0.156 0.000 1.557 38 N HN 0.103 nan 8.380 nan 0.000 0.524 39 N N -0.063 118.626 118.700 -0.018 0.000 2.309 39 N HA -0.062 4.678 4.740 0.000 0.000 0.182 39 N C 1.083 176.602 175.510 0.016 0.000 1.018 39 N CA 0.942 53.988 53.050 -0.007 0.000 0.876 39 N CB 0.264 38.740 38.487 -0.017 0.000 0.972 39 N HN 0.473 nan 8.380 nan 0.000 0.434 40 I N 1.331 121.915 120.570 0.025 0.000 2.293 40 I HA 0.212 4.382 4.170 0.000 0.000 0.280 40 I C 0.299 176.496 176.117 0.133 0.000 1.075 40 I CA -0.557 60.778 61.300 0.059 0.000 1.702 40 I CB -0.532 37.496 38.000 0.048 0.000 1.477 40 I HN 0.263 nan 8.210 nan 0.000 0.733 41 G N 4.795 113.668 108.800 0.122 0.000 3.401 41 G HA2 0.302 4.262 3.960 0.000 0.000 0.251 41 G HA3 0.302 4.262 3.960 0.000 0.000 0.251 41 G C 0.706 175.670 174.900 0.107 0.000 0.960 41 G CA -0.229 44.979 45.100 0.179 0.000 1.900 41 G HN 0.681 nan 8.290 nan 0.000 0.645 42 A N 1.581 124.471 122.820 0.116 0.000 3.051 42 A HA 0.561 4.881 4.320 0.000 0.000 0.257 42 A C 0.563 178.139 177.584 -0.014 0.000 1.785 42 A CA 0.076 52.142 52.037 0.047 0.000 1.420 42 A CB -0.314 18.723 19.000 0.061 0.000 1.063 42 A HN 0.339 nan 8.150 nan 0.000 0.630 43 T N -0.563 113.971 114.554 -0.033 0.000 2.853 43 T HA 0.742 5.092 4.350 0.000 0.000 0.311 43 T C -0.733 173.944 174.700 -0.039 0.000 1.307 43 T CA -0.457 61.600 62.100 -0.070 0.000 1.019 43 T CB 2.102 70.874 68.868 -0.160 0.000 1.264 43 T HN 0.267 nan 8.240 nan 0.000 0.497 44 T N 2.624 117.160 114.554 -0.030 0.000 3.142 44 T HA 0.278 4.628 4.350 0.000 0.000 0.379 44 T C -3.111 171.595 174.700 0.011 0.000 1.820 44 T CA -0.963 61.136 62.100 -0.002 0.000 1.086 44 T CB 1.171 70.054 68.868 0.024 0.000 1.723 44 T HN 0.470 nan 8.240 nan 0.000 0.496 45 P HA 0.155 nan 4.420 nan 0.000 0.258 45 P C 0.360 177.696 177.300 0.059 0.000 1.187 45 P CA -0.155 62.959 63.100 0.023 0.000 0.767 45 P CB -0.262 31.457 31.700 0.032 0.000 0.770 46 V N 2.892 122.822 119.914 0.026 0.000 2.673 46 V HA 0.094 4.214 4.120 0.000 0.000 0.303 46 V C 0.181 176.360 176.094 0.142 0.000 1.046 46 V CA -0.261 62.082 62.300 0.072 0.000 1.126 46 V CB 0.376 32.149 31.823 -0.082 0.000 0.934 46 V HN 0.218 nan 8.190 nan 0.000 0.487 47 V N 7.492 127.530 119.914 0.207 0.000 2.370 47 V HA 0.460 4.580 4.120 0.000 0.000 0.283 47 V C -1.861 174.393 176.094 0.266 0.000 1.023 47 V CA -1.500 60.898 62.300 0.165 0.000 0.857 47 V CB 1.407 33.238 31.823 0.013 0.000 0.985 47 V HN 0.925 nan 8.190 nan 0.000 0.443 48 P HA 0.505 nan 4.420 nan 0.000 0.279 48 P C -1.159 176.196 177.300 0.092 0.000 1.252 48 P CA -0.256 62.873 63.100 0.049 0.000 0.811 48 P CB 1.126 32.814 31.700 -0.020 0.000 1.035 49 F N -0.807 119.075 119.950 -0.112 0.000 2.628 49 F HA 0.698 5.225 4.527 0.000 0.000 0.309 49 F C -0.651 175.136 175.800 -0.021 0.000 1.108 49 F CA -1.399 56.566 58.000 -0.059 0.000 0.971 49 F CB 1.508 40.481 39.000 -0.043 0.000 1.279 49 F HN 0.342 nan 8.300 nan 0.000 0.441 50 R N 3.071 123.625 120.500 0.090 0.000 2.720 50 R HA 0.886 5.226 4.340 0.000 0.000 0.272 50 R C -1.682 174.687 176.300 0.116 0.000 0.991 50 R CA -0.892 55.213 56.100 0.008 0.000 1.010 50 R CB 2.127 32.401 30.300 -0.043 0.000 1.141 50 R HN 0.850 nan 8.270 nan 0.000 0.494 51 I N 2.833 123.435 120.570 0.054 0.000 2.410 51 I HA 0.229 4.399 4.170 0.000 0.000 0.286 51 I C -1.113 174.996 176.117 -0.014 0.000 1.009 51 I CA -1.207 60.081 61.300 -0.020 0.000 1.111 51 I CB 1.935 39.803 38.000 -0.220 0.000 1.262 51 I HN 0.487 nan 8.210 nan 0.000 0.443 52 L N 8.100 129.323 121.223 -0.001 0.000 2.264 52 L HA 0.408 4.748 4.340 0.000 0.000 0.289 52 L C -0.832 176.057 176.870 0.032 0.000 1.044 52 L CA -0.219 54.627 54.840 0.010 0.000 0.807 52 L CB 0.881 42.945 42.059 0.009 0.000 1.192 52 L HN 0.396 nan 8.230 nan 0.000 0.425 53 L N 5.140 126.390 121.223 0.044 0.000 2.397 53 L HA 0.555 4.895 4.340 0.000 0.000 0.263 53 L C -0.057 176.850 176.870 0.062 0.000 1.136 53 L CA 0.298 55.181 54.840 0.072 0.000 1.019 53 L CB -0.109 42.003 42.059 0.089 0.000 1.352 53 L HN 0.697 nan 8.230 nan 0.000 0.420 54 S N 3.355 119.088 115.700 0.055 0.000 2.563 54 S HA 0.723 5.193 4.470 0.000 0.000 0.279 54 S C -2.815 171.809 174.600 0.039 0.000 1.155 54 S CA -0.770 57.457 58.200 0.044 0.000 0.928 54 S CB 1.636 64.854 63.200 0.030 0.000 1.107 54 S HN 0.257 nan 8.310 nan 0.000 0.462 55 P HA 0.597 nan 4.420 nan 0.000 0.276 55 P C -0.813 176.517 177.300 0.049 0.000 1.261 55 P CA -0.442 62.680 63.100 0.036 0.000 0.800 55 P CB 0.524 32.240 31.700 0.027 0.000 1.066 56 c N -0.752 117.878 118.600 0.049 0.000 2.898 56 c HA 0.665 5.235 4.570 0.000 0.000 0.304 56 c C 0.901 175.016 174.090 0.041 0.000 1.237 56 c CA -0.376 55.990 56.329 0.062 0.000 1.529 56 c CB 1.638 44.200 42.510 0.087 0.000 2.021 56 c HN 0.790 nan 8.230 nan 0.000 0.474 57 G N 1.698 110.517 108.800 0.032 0.000 2.614 57 G HA2 0.108 4.068 3.960 0.000 0.000 0.239 57 G HA3 0.108 4.068 3.960 0.000 0.000 0.239 57 G C 0.645 175.561 174.900 0.027 0.000 1.240 57 G CA -0.007 45.103 45.100 0.017 0.000 0.842 57 G HN 0.837 nan 8.290 nan 0.000 0.584 58 N N 0.757 119.468 118.700 0.019 0.000 2.453 58 N HA -0.088 4.652 4.740 0.000 0.000 0.183 58 N C 2.204 177.727 175.510 0.022 0.000 1.041 58 N CA 0.971 54.033 53.050 0.020 0.000 0.900 58 N CB 0.036 38.531 38.487 0.013 0.000 0.961 58 N HN 0.547 nan 8.380 nan 0.000 0.443 59 A N 0.607 123.440 122.820 0.021 0.000 2.016 59 A HA 0.019 4.339 4.320 0.000 0.000 0.217 59 A C 1.025 178.633 177.584 0.039 0.000 1.162 59 A CA 0.166 52.216 52.037 0.021 0.000 0.662 59 A CB -0.453 18.553 19.000 0.011 0.000 0.812 59 A HN 0.121 nan 8.150 nan 0.000 0.450 60 V N 0.646 120.601 119.914 0.068 0.000 2.409 60 V HA 0.332 4.452 4.120 0.000 0.000 0.270 60 V C 0.723 176.870 176.094 0.088 0.000 1.019 60 V CA 0.727 63.097 62.300 0.117 0.000 1.066 60 V CB -0.028 31.912 31.823 0.195 0.000 1.021 60 V HN 0.533 nan 8.190 nan 0.000 0.476 61 S N 2.592 118.332 115.700 0.066 0.000 2.540 61 S HA 0.734 5.205 4.470 0.000 0.000 0.222 61 S C 0.546 175.179 174.600 0.055 0.000 1.008 61 S CA 0.225 58.450 58.200 0.042 0.000 0.939 61 S CB 0.456 63.658 63.200 0.004 0.000 0.865 61 S HN 1.993 nan 8.310 nan 0.000 0.499 62 A N 0.795 123.670 122.820 0.093 0.000 2.589 62 A HA 0.714 5.034 4.320 0.000 0.000 0.296 62 A C -1.040 176.741 177.584 0.328 0.000 1.062 62 A CA -0.439 51.702 52.037 0.172 0.000 0.686 62 A CB 1.426 20.448 19.000 0.037 0.000 1.282 62 A HN 1.176 nan 8.150 nan 0.000 0.404 63 V N -1.493 118.663 119.914 0.404 0.000 3.012 63 V HA 0.668 4.788 4.120 0.000 0.000 0.307 63 V C -0.736 175.343 176.094 -0.025 0.000 1.166 63 V CA -1.042 61.395 62.300 0.229 0.000 0.974 63 V CB 1.871 33.654 31.823 -0.066 0.000 1.040 63 V HN 0.834 nan 8.190 nan 0.000 0.428 64 K N 2.340 122.430 120.400 -0.517 0.000 2.264 64 K HA 0.658 4.978 4.320 0.000 0.000 0.277 64 K C -0.425 175.888 176.600 -0.478 0.000 1.067 64 K CA -0.428 55.422 56.287 -0.728 0.000 0.900 64 K CB 1.578 33.413 32.500 -1.109 0.000 1.124 64 K HN 0.929 nan 8.250 nan 0.000 0.469 65 V N -0.043 119.664 119.914 -0.345 0.000 2.612 65 V HA 0.947 5.067 4.120 0.000 0.000 0.301 65 V C 0.134 176.000 176.094 -0.380 0.000 1.046 65 V CA -0.584 61.466 62.300 -0.416 0.000 0.946 65 V CB 1.582 33.377 31.823 -0.046 0.000 1.003 65 V HN 0.788 nan 8.190 nan 0.000 0.459 66 G N 2.147 110.575 108.800 -0.621 0.000 2.703 66 G HA2 0.640 4.600 3.960 0.000 0.000 0.294 66 G HA3 0.640 4.600 3.960 0.000 0.000 0.294 66 G C -1.878 172.729 174.900 -0.488 0.000 1.451 66 G CA -0.681 44.207 45.100 -0.352 0.000 0.869 66 G HN 0.615 nan 8.290 nan 0.000 0.516 67 F N 1.043 120.937 119.950 -0.094 0.000 2.450 67 F HA 0.769 5.296 4.527 0.000 0.000 0.332 67 F C 0.828 176.603 175.800 -0.042 0.000 1.093 67 F CA -0.317 57.662 58.000 -0.035 0.000 1.003 67 F CB 2.918 41.927 39.000 0.015 0.000 1.151 67 F HN 0.580 nan 8.300 nan 0.000 0.474 68 T N -0.275 114.357 114.554 0.131 0.000 2.900 68 T HA 0.936 5.286 4.350 0.000 0.000 0.303 68 T C -0.542 174.202 174.700 0.073 0.000 1.142 68 T CA -0.745 61.394 62.100 0.065 0.000 1.007 68 T CB 1.860 70.727 68.868 -0.003 0.000 1.156 68 T HN 1.132 nan 8.240 nan 0.000 0.490 69 G N 0.163 108.992 108.800 0.049 0.000 2.313 69 G HA2 0.446 4.406 3.960 0.000 0.000 0.296 69 G HA3 0.446 4.406 3.960 0.000 0.000 0.296 69 G C -1.406 173.509 174.900 0.025 0.000 1.356 69 G CA -0.520 44.604 45.100 0.039 0.000 0.833 69 G HN 1.015 nan 8.290 nan 0.000 0.552 70 V N 1.444 121.369 119.914 0.018 0.000 2.450 70 V HA 0.443 4.563 4.120 0.000 0.000 0.281 70 V C 1.311 177.412 176.094 0.012 0.000 1.019 70 V CA 0.566 62.873 62.300 0.011 0.000 1.062 70 V CB 0.237 32.065 31.823 0.008 0.000 0.979 70 V HN 1.310 nan 8.190 nan 0.000 0.477 71 A N 4.196 127.021 122.820 0.009 0.000 2.346 71 A HA 0.349 4.669 4.320 0.000 0.000 0.252 71 A C 0.161 177.748 177.584 0.006 0.000 1.089 71 A CA -0.394 51.649 52.037 0.009 0.000 0.797 71 A CB 0.225 19.230 19.000 0.007 0.000 1.047 71 A HN 0.873 nan 8.150 nan 0.000 0.494 72 D N -0.564 119.844 120.400 0.013 0.000 2.345 72 D HA 0.304 4.944 4.640 0.000 0.000 0.247 72 D C 1.518 177.816 176.300 -0.004 0.000 1.108 72 D CA 0.752 54.766 54.000 0.023 0.000 0.894 72 D CB 0.983 41.813 40.800 0.049 0.000 1.203 72 D HN 0.450 nan 8.370 nan 0.000 0.430 73 S N 2.499 118.171 115.700 -0.047 0.000 2.368 73 S HA -0.224 4.246 4.470 0.000 0.000 0.224 73 S C 1.504 175.974 174.600 -0.216 0.000 1.029 73 S CA 1.053 59.148 58.200 -0.174 0.000 0.988 73 S CB -0.538 62.477 63.200 -0.309 0.000 0.838 73 S HN 0.655 nan 8.310 nan 0.000 0.462 74 H N 1.266 120.333 119.070 -0.004 0.000 2.529 74 H HA 0.386 4.942 4.556 0.000 0.000 0.277 74 H C 0.403 175.730 175.328 -0.002 0.000 0.999 74 H CA 0.841 56.886 56.048 -0.004 0.000 1.256 74 H CB 0.043 29.801 29.762 -0.006 0.000 1.402 74 H HN 0.381 nan 8.280 nan 0.000 0.566 75 N N -0.388 118.366 118.700 0.091 0.000 2.519 75 N HA 0.222 4.962 4.740 0.000 0.000 0.291 75 N C 0.145 175.673 175.510 0.030 0.000 1.107 75 N CA 0.111 53.194 53.050 0.054 0.000 0.904 75 N CB 1.260 39.781 38.487 0.057 0.000 1.500 75 N HN 0.095 nan 8.380 nan 0.000 0.510 76 A N 3.352 126.184 122.820 0.019 0.000 2.015 76 A HA -0.099 4.221 4.320 0.000 0.000 0.219 76 A C 1.642 179.237 177.584 0.018 0.000 1.163 76 A CA 1.023 53.068 52.037 0.012 0.000 0.646 76 A CB -0.240 18.764 19.000 0.008 0.000 0.806 76 A HN 0.726 nan 8.150 nan 0.000 0.448 77 N N 0.359 119.072 118.700 0.022 0.000 2.058 77 N HA -0.054 4.686 4.740 0.000 0.000 0.191 77 N C 1.164 176.688 175.510 0.023 0.000 1.037 77 N CA 1.381 54.445 53.050 0.024 0.000 0.848 77 N CB -0.603 37.899 38.487 0.026 0.000 1.021 77 N HN 0.729 nan 8.380 nan 0.000 0.422 78 L N -0.764 120.472 121.223 0.022 0.000 2.448 78 L HA 0.511 4.851 4.340 0.000 0.000 0.258 78 L C -0.071 176.807 176.870 0.014 0.000 1.104 78 L CA -0.814 54.036 54.840 0.016 0.000 0.800 78 L CB 0.635 42.702 42.059 0.014 0.000 1.241 78 L HN -0.118 nan 8.230 nan 0.000 0.472 79 L N 1.949 123.176 121.223 0.007 0.000 2.312 79 L HA 0.641 4.981 4.340 0.000 0.000 0.281 79 L C 0.284 177.155 176.870 0.002 0.000 1.070 79 L CA 0.099 54.943 54.840 0.007 0.000 0.805 79 L CB 1.196 43.258 42.059 0.006 0.000 1.174 79 L HN 0.869 nan 8.230 nan 0.000 0.434 80 A N 5.575 128.399 122.820 0.008 0.000 2.351 80 A HA 0.545 4.865 4.320 0.000 0.000 0.257 80 A C -0.309 177.275 177.584 0.001 0.000 1.087 80 A CA -0.469 51.573 52.037 0.008 0.000 0.798 80 A CB 0.110 19.118 19.000 0.013 0.000 1.033 80 A HN 0.772 nan 8.150 nan 0.000 0.488 81 L N 0.548 121.769 121.223 -0.003 0.000 2.431 81 L HA 0.303 4.643 4.340 0.000 0.000 0.260 81 L C 0.555 177.429 176.870 0.007 0.000 1.098 81 L CA -0.611 54.225 54.840 -0.006 0.000 0.800 81 L CB 0.603 42.650 42.059 -0.020 0.000 1.210 81 L HN 0.727 nan 8.230 nan 0.000 0.465 82 E N 1.558 121.765 120.200 0.011 0.000 2.415 82 E HA -0.044 4.306 4.350 0.000 0.000 0.260 82 E C -0.463 176.149 176.600 0.020 0.000 1.016 82 E CA -0.043 56.366 56.400 0.015 0.000 0.924 82 E CB 0.245 29.955 29.700 0.016 0.000 0.961 82 E HN 0.257 nan 8.360 nan 0.000 0.459 83 N N 3.682 122.393 118.700 0.019 0.000 2.555 83 N HA 0.032 4.772 4.740 0.000 0.000 0.244 83 N C -1.011 174.512 175.510 0.022 0.000 1.114 83 N CA 0.073 53.135 53.050 0.021 0.000 0.963 83 N CB 0.345 38.843 38.487 0.019 0.000 1.276 83 N HN 0.499 nan 8.380 nan 0.000 0.510 84 T N -2.131 112.439 114.554 0.028 0.000 2.831 84 T HA 0.232 4.582 4.350 0.000 0.000 0.287 84 T C 1.061 175.779 174.700 0.030 0.000 1.070 84 T CA -0.679 61.440 62.100 0.030 0.000 1.010 84 T CB 0.909 69.801 68.868 0.040 0.000 1.264 84 T HN -0.069 nan 8.240 nan 0.000 0.532 85 V N 1.057 120.988 119.914 0.029 0.000 2.407 85 V HA -0.103 4.017 4.120 0.000 0.000 0.248 85 V C 2.337 178.443 176.094 0.019 0.000 1.055 85 V CA 2.788 65.100 62.300 0.020 0.000 1.049 85 V CB -1.049 30.785 31.823 0.018 0.000 0.662 85 V HN 0.971 nan 8.190 nan 0.000 0.455 86 S N 0.559 116.287 115.700 0.048 0.000 2.395 86 S HA 0.240 4.710 4.470 0.000 0.000 0.225 86 S C 1.141 175.750 174.600 0.016 0.000 1.027 86 S CA 0.566 58.792 58.200 0.045 0.000 0.965 86 S CB -0.426 62.904 63.200 0.217 0.000 0.812 86 S HN 0.797 nan 8.310 nan 0.000 0.482 87 A N 1.764 124.627 122.820 0.072 0.000 2.425 87 A HA 0.647 4.967 4.320 0.000 0.000 0.242 87 A C 0.674 178.262 177.584 0.008 0.000 1.077 87 A CA -0.064 52.011 52.037 0.063 0.000 0.781 87 A CB -0.163 18.875 19.000 0.063 0.000 1.020 87 A HN 0.489 nan 8.150 nan 0.000 0.494 88 A N 0.465 123.283 122.820 -0.004 0.000 2.267 88 A HA 0.700 5.020 4.320 0.000 0.000 0.271 88 A C 0.540 178.111 177.584 -0.022 0.000 1.131 88 A CA 0.283 52.304 52.037 -0.026 0.000 0.818 88 A CB 0.107 19.085 19.000 -0.037 0.000 1.118 88 A HN 2.419 nan 8.150 nan 0.000 0.501 89 A N -2.595 120.206 122.820 -0.032 0.000 2.566 89 A HA 0.687 5.007 4.320 0.000 0.000 0.292 89 A C 0.706 178.255 177.584 -0.058 0.000 1.112 89 A CA 0.118 52.135 52.037 -0.034 0.000 0.707 89 A CB 0.698 19.681 19.000 -0.027 0.000 1.302 89 A HN 2.702 nan 8.150 nan 0.000 0.409 90 G N -1.081 107.670 108.800 -0.082 0.000 2.179 90 G HA2 -0.142 3.818 3.960 0.000 0.000 0.260 90 G HA3 -0.142 3.818 3.960 0.000 0.000 0.260 90 G C -0.174 174.676 174.900 -0.083 0.000 0.977 90 G CA 0.636 45.665 45.100 -0.118 0.000 0.641 90 G HN 1.065 nan 8.290 nan 0.000 0.533 91 L N 0.059 121.244 121.223 -0.064 0.000 2.410 91 L HA 0.759 5.099 4.340 0.000 0.000 0.270 91 L C 0.562 177.396 176.870 -0.060 0.000 0.983 91 L CA -0.481 54.319 54.840 -0.066 0.000 0.822 91 L CB 2.231 44.237 42.059 -0.089 0.000 1.285 91 L HN 0.239 nan 8.230 nan 0.000 0.409 92 G N 2.599 111.368 108.800 -0.052 0.000 2.569 92 G HA2 0.731 4.691 3.960 0.000 0.000 0.300 92 G HA3 0.731 4.691 3.960 0.000 0.000 0.300 92 G C -0.994 173.865 174.900 -0.069 0.000 1.269 92 G CA -0.628 44.445 45.100 -0.046 0.000 0.959 92 G HN 0.420 nan 8.290 nan 0.000 0.478 93 I N 1.027 121.558 120.570 -0.064 0.000 2.304 93 I HA 0.230 4.400 4.170 0.000 0.000 0.291 93 I C 0.347 176.466 176.117 0.003 0.000 1.018 93 I CA -0.313 60.956 61.300 -0.052 0.000 1.260 93 I CB 1.534 39.514 38.000 -0.033 0.000 1.390 93 I HN 0.352 nan 8.210 nan 0.000 0.475 94 Q N 6.907 126.723 119.800 0.026 0.000 2.241 94 Q HA 0.544 4.884 4.340 0.000 0.000 0.254 94 Q C -1.404 174.635 176.000 0.065 0.000 0.917 94 Q CA -0.695 55.131 55.803 0.037 0.000 0.919 94 Q CB 1.531 30.292 28.738 0.039 0.000 1.237 94 Q HN 0.606 nan 8.270 nan 0.000 0.434 95 L N 4.558 125.796 121.223 0.026 0.000 2.296 95 L HA 0.449 4.789 4.340 0.000 0.000 0.286 95 L C -0.802 176.101 176.870 0.054 0.000 1.023 95 L CA -0.844 54.004 54.840 0.013 0.000 0.812 95 L CB 1.107 43.039 42.059 -0.211 0.000 1.223 95 L HN 0.452 nan 8.230 nan 0.000 0.421 96 L N 2.984 124.291 121.223 0.140 0.000 2.330 96 L HA 0.481 4.821 4.340 0.000 0.000 0.271 96 L C 0.141 177.152 176.870 0.235 0.000 1.013 96 L CA -0.581 54.362 54.840 0.172 0.000 0.816 96 L CB 1.594 43.764 42.059 0.184 0.000 1.287 96 L HN 0.657 nan 8.230 nan 0.000 0.435 97 N N 0.495 119.321 118.700 0.210 0.000 2.374 97 N HA 0.001 4.741 4.740 0.000 0.000 0.284 97 N C 0.597 176.170 175.510 0.106 0.000 1.280 97 N CA -0.348 52.809 53.050 0.179 0.000 0.963 97 N CB 0.409 38.991 38.487 0.157 0.000 1.141 97 N HN 0.631 nan 8.380 nan 0.000 0.565 98 E N -1.256 118.920 120.200 -0.039 0.000 2.265 98 E HA -0.177 4.173 4.350 0.000 0.000 0.196 98 E C 0.568 177.229 176.600 0.102 0.000 0.996 98 E CA 0.992 57.383 56.400 -0.014 0.000 0.832 98 E CB 0.065 29.686 29.700 -0.132 0.000 0.756 98 E HN 0.524 nan 8.360 nan 0.000 0.491 99 Q N -0.118 119.723 119.800 0.069 0.000 2.280 99 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 99 Q C -0.165 175.860 176.000 0.042 0.000 0.903 99 Q CA 0.066 55.899 55.803 0.049 0.000 0.948 99 Q CB 0.633 29.390 28.738 0.032 0.000 1.058 99 Q HN 0.195 nan 8.270 nan 0.000 0.493 100 Q N -0.272 119.571 119.800 0.072 0.000 2.481 100 Q HA -0.211 4.129 4.340 0.000 0.000 0.258 100 Q C -0.919 175.104 176.000 0.037 0.000 0.961 100 Q CA 0.172 55.989 55.803 0.024 0.000 1.121 100 Q CB -0.905 27.790 28.738 -0.071 0.000 1.503 100 Q HN 0.420 nan 8.270 nan 0.000 0.544 101 N N 1.156 119.891 118.700 0.060 0.000 2.524 101 N HA 0.126 4.866 4.740 0.000 0.000 0.283 101 N C -0.207 175.347 175.510 0.073 0.000 1.142 101 N CA -0.176 52.907 53.050 0.056 0.000 0.984 101 N CB 0.845 39.365 38.487 0.055 0.000 1.155 101 N HN 0.236 nan 8.380 nan 0.000 0.467 102 Q N 1.311 121.147 119.800 0.060 0.000 2.311 102 Q HA 0.146 4.486 4.340 0.000 0.000 0.272 102 Q C -0.447 175.596 176.000 0.071 0.000 1.012 102 Q CA -0.022 55.817 55.803 0.060 0.000 0.891 102 Q CB 0.409 29.174 28.738 0.046 0.000 1.201 102 Q HN 0.510 nan 8.270 nan 0.000 0.391 103 I N 7.627 128.242 120.570 0.074 0.000 2.416 103 I HA 0.167 4.337 4.170 0.000 0.000 0.288 103 I C -1.790 174.371 176.117 0.073 0.000 1.051 103 I CA -2.094 59.262 61.300 0.093 0.000 1.375 103 I CB 0.982 39.032 38.000 0.085 0.000 1.407 103 I HN 0.565 nan 8.210 nan 0.000 0.516 104 P HA 0.072 nan 4.420 nan 0.000 0.274 104 P C -0.555 176.788 177.300 0.071 0.000 1.291 104 P CA -0.451 62.685 63.100 0.061 0.000 0.815 104 P CB 0.677 32.407 31.700 0.049 0.000 0.897 105 L N 4.806 126.064 121.223 0.059 0.000 2.455 105 L HA 0.123 4.463 4.340 0.000 0.000 0.272 105 L C 0.962 177.861 176.870 0.048 0.000 1.174 105 L CA 0.821 55.701 54.840 0.067 0.000 0.869 105 L CB -0.761 41.327 42.059 0.048 0.000 1.130 105 L HN 0.415 nan 8.230 nan 0.000 0.474 106 N N 1.987 120.716 118.700 0.049 0.000 2.741 106 N HA -0.202 4.538 4.740 0.000 0.000 0.250 106 N C -0.021 175.492 175.510 0.005 0.000 1.115 106 N CA 1.003 54.064 53.050 0.019 0.000 0.724 106 N CB -1.402 37.093 38.487 0.014 0.000 1.090 106 N HN 0.809 nan 8.380 nan 0.000 0.558 107 A N 0.830 123.655 122.820 0.008 0.000 2.425 107 A HA 0.449 4.769 4.320 0.000 0.000 0.242 107 A C -1.236 176.331 177.584 -0.029 0.000 1.077 107 A CA -0.539 51.495 52.037 -0.005 0.000 0.781 107 A CB 0.148 19.149 19.000 0.002 0.000 1.020 107 A HN 0.121 nan 8.150 nan 0.000 0.494 108 P HA 0.232 nan 4.420 nan 0.000 0.276 108 P C 0.591 177.852 177.300 -0.064 0.000 1.244 108 P CA -0.343 62.731 63.100 -0.043 0.000 0.801 108 P CB 1.047 32.730 31.700 -0.028 0.000 1.006 109 S N 0.956 116.608 115.700 -0.079 0.000 2.374 109 S HA -0.175 4.295 4.470 0.000 0.000 0.227 109 S C 1.935 176.476 174.600 -0.099 0.000 1.037 109 S CA 2.047 60.178 58.200 -0.115 0.000 1.024 109 S CB -0.995 62.142 63.200 -0.105 0.000 0.861 109 S HN 0.760 nan 8.310 nan 0.000 0.456 110 S N 2.063 117.731 115.700 -0.053 0.000 2.419 110 S HA 0.079 4.549 4.470 0.000 0.000 0.233 110 S C 1.857 176.441 174.600 -0.026 0.000 1.016 110 S CA 0.731 58.915 58.200 -0.027 0.000 0.974 110 S CB -0.436 62.759 63.200 -0.008 0.000 0.786 110 S HN 0.546 nan 8.310 nan 0.000 0.492 111 A N 1.073 123.872 122.820 -0.035 0.000 2.072 111 A HA 0.427 4.747 4.320 0.000 0.000 0.216 111 A C 1.022 178.583 177.584 -0.038 0.000 1.156 111 A CA 0.084 52.107 52.037 -0.024 0.000 0.701 111 A CB -0.383 18.607 19.000 -0.016 0.000 0.816 111 A HN 0.524 nan 8.150 nan 0.000 0.458 112 L N 0.181 121.353 121.223 -0.084 0.000 2.456 112 L HA 0.361 4.701 4.340 0.000 0.000 0.257 112 L C 0.181 176.960 176.870 -0.152 0.000 1.162 112 L CA -0.510 54.256 54.840 -0.123 0.000 0.808 112 L CB 1.391 43.330 42.059 -0.200 0.000 1.136 112 L HN 0.090 nan 8.230 nan 0.000 0.466 113 S N -1.176 114.442 115.700 -0.136 0.000 2.648 113 S HA 0.457 4.927 4.470 0.000 0.000 0.305 113 S C -1.333 173.164 174.600 -0.172 0.000 1.094 113 S CA -0.621 57.528 58.200 -0.085 0.000 0.983 113 S CB 1.192 64.408 63.200 0.027 0.000 1.101 113 S HN 0.333 nan 8.310 nan 0.000 0.514 114 W N 1.824 123.127 121.300 0.006 0.000 2.358 114 W HA 0.325 4.985 4.660 0.000 0.000 0.307 114 W C 0.177 176.702 176.519 0.009 0.000 1.203 114 W CA -0.327 57.018 57.345 -0.000 0.000 1.279 114 W CB 0.251 29.711 29.460 -0.001 0.000 1.264 114 W HN 0.382 nan 8.180 nan 0.000 0.474 115 T N 2.778 117.447 114.554 0.193 0.000 2.761 115 T HA 0.179 4.529 4.350 0.000 0.000 0.296 115 T C 0.481 175.281 174.700 0.167 0.000 0.934 115 T CA -0.460 61.727 62.100 0.145 0.000 1.091 115 T CB 0.143 69.076 68.868 0.107 0.000 0.896 115 T HN 0.365 nan 8.240 nan 0.000 0.515 116 T N 3.056 117.684 114.554 0.124 0.000 2.869 116 T HA 0.592 4.942 4.350 0.000 0.000 0.295 116 T C -0.008 174.733 174.700 0.070 0.000 0.987 116 T CA -0.864 61.293 62.100 0.094 0.000 1.109 116 T CB 0.367 69.271 68.868 0.061 0.000 0.932 116 T HN 0.363 nan 8.240 nan 0.000 0.518 117 L N 1.990 123.253 121.223 0.068 0.000 2.333 117 L HA 0.451 4.791 4.340 0.000 0.000 0.269 117 L C 0.434 177.329 176.870 0.042 0.000 1.010 117 L CA -1.132 53.741 54.840 0.055 0.000 0.818 117 L CB 2.103 44.205 42.059 0.072 0.000 1.306 117 L HN 0.677 nan 8.230 nan 0.000 0.430 118 T N 2.825 117.398 114.554 0.032 0.000 2.737 118 T HA 0.229 4.579 4.350 0.000 0.000 0.296 118 T C -2.384 172.334 174.700 0.030 0.000 0.922 118 T CA -0.964 61.151 62.100 0.025 0.000 1.079 118 T CB 0.542 69.420 68.868 0.016 0.000 0.892 118 T HN 0.244 nan 8.240 nan 0.000 0.514 119 P HA 0.249 nan 4.420 nan 0.000 0.268 119 P C 1.213 178.528 177.300 0.025 0.000 1.205 119 P CA 0.574 63.692 63.100 0.030 0.000 0.771 119 P CB 0.483 32.197 31.700 0.023 0.000 0.858 120 G N 2.392 111.209 108.800 0.029 0.000 3.444 120 G HA2 -0.285 3.675 3.960 0.000 0.000 0.222 120 G HA3 -0.285 3.675 3.960 0.000 0.000 0.222 120 G C 0.085 174.999 174.900 0.023 0.000 1.358 120 G CA 0.079 45.193 45.100 0.023 0.000 0.880 120 G HN 0.587 nan 8.290 nan 0.000 0.555 121 K N 2.770 123.182 120.400 0.021 0.000 2.258 121 K HA 0.413 4.733 4.320 0.000 0.000 0.264 121 K C -2.121 174.492 176.600 0.023 0.000 1.007 121 K CA -0.870 55.427 56.287 0.018 0.000 0.941 121 K CB 0.726 33.234 32.500 0.013 0.000 0.966 121 K HN 0.291 nan 8.250 nan 0.000 0.480 122 P HA 0.045 nan 4.420 nan 0.000 0.275 122 P C -1.134 176.176 177.300 0.017 0.000 1.228 122 P CA -0.183 62.930 63.100 0.022 0.000 0.786 122 P CB 0.659 32.368 31.700 0.015 0.000 0.927 123 N N 0.786 119.499 118.700 0.021 0.000 2.296 123 N HA 0.267 5.007 4.740 0.000 0.000 0.294 123 N C -0.752 174.757 175.510 -0.001 0.000 1.033 123 N CA -0.348 52.709 53.050 0.012 0.000 0.839 123 N CB 1.903 40.406 38.487 0.027 0.000 1.395 123 N HN 0.276 nan 8.380 nan 0.000 0.479 124 T N 2.287 116.825 114.554 -0.027 0.000 2.771 124 T HA 0.414 4.765 4.350 0.000 0.000 0.281 124 T C 0.261 174.900 174.700 -0.101 0.000 0.982 124 T CA -0.454 61.613 62.100 -0.055 0.000 0.978 124 T CB 0.809 69.636 68.868 -0.068 0.000 0.930 124 T HN 0.168 nan 8.240 nan 0.000 0.447 125 L N 4.359 125.512 121.223 -0.117 0.000 2.272 125 L HA 0.477 4.817 4.340 0.000 0.000 0.289 125 L C 0.245 176.818 176.870 -0.494 0.000 1.032 125 L CA -0.933 53.756 54.840 -0.252 0.000 0.810 125 L CB 0.784 42.813 42.059 -0.051 0.000 1.205 125 L HN 0.508 nan 8.230 nan 0.000 0.422 126 N N 3.401 121.647 118.700 -0.756 0.000 2.430 126 N HA 0.650 5.390 4.740 0.000 0.000 0.292 126 N C -1.019 173.688 175.510 -1.338 0.000 1.051 126 N CA -0.175 52.382 53.050 -0.822 0.000 0.917 126 N CB 2.142 40.288 38.487 -0.568 0.000 1.164 126 N HN 0.247 nan 8.380 nan 0.000 0.484 127 F N 0.669 120.086 119.950 -0.889 0.000 2.664 127 F HA 0.474 5.001 4.527 0.000 0.000 0.317 127 F C -0.845 174.258 175.800 -1.161 0.000 1.108 127 F CA -0.776 56.623 58.000 -1.001 0.000 0.957 127 F CB 1.231 39.445 39.000 -1.311 0.000 1.365 127 F HN 0.258 nan 8.300 nan 0.000 0.475 128 Y N 0.426 120.637 120.300 -0.149 0.000 2.477 128 Y HA 0.752 5.302 4.550 0.000 0.000 0.347 128 Y C -0.246 175.794 175.900 0.233 0.000 0.981 128 Y CA -1.324 56.797 58.100 0.034 0.000 1.033 128 Y CB 2.017 40.490 38.460 0.022 0.000 1.245 128 Y HN 0.727 nan 8.280 nan 0.000 0.455 129 A N 3.489 126.600 122.820 0.486 0.000 2.355 129 A HA 1.014 5.334 4.320 0.000 0.000 0.324 129 A C -0.774 177.030 177.584 0.368 0.000 1.117 129 A CA -0.871 51.404 52.037 0.396 0.000 0.785 129 A CB 1.541 20.756 19.000 0.357 0.000 1.254 129 A HN 0.898 nan 8.150 nan 0.000 0.453 130 R N 0.836 121.521 120.500 0.309 0.000 2.690 130 R HA 0.616 4.956 4.340 0.000 0.000 0.269 130 R C -1.970 174.381 176.300 0.084 0.000 1.037 130 R CA -0.920 55.332 56.100 0.253 0.000 0.877 130 R CB 0.717 31.106 30.300 0.148 0.000 1.255 130 R HN 0.457 nan 8.270 nan 0.000 0.467 131 L N 2.217 123.429 121.223 -0.020 0.000 2.305 131 L HA 0.491 4.831 4.340 0.000 0.000 0.281 131 L C 0.093 176.935 176.870 -0.047 0.000 1.085 131 L CA -0.511 54.258 54.840 -0.120 0.000 0.813 131 L CB 1.259 43.194 42.059 -0.206 0.000 1.157 131 L HN 0.589 nan 8.230 nan 0.000 0.436 132 M N 2.738 122.315 119.600 -0.040 0.000 2.456 132 M HA 0.658 5.138 4.480 0.000 0.000 0.324 132 M C -0.506 175.783 176.300 -0.018 0.000 1.124 132 M CA -0.491 54.802 55.300 -0.012 0.000 0.959 132 M CB 2.010 34.614 32.600 0.007 0.000 1.692 132 M HN 0.674 nan 8.290 nan 0.000 0.444 133 A N 2.311 125.129 122.820 -0.003 0.000 2.401 133 A HA 0.474 4.794 4.320 0.000 0.000 0.259 133 A C 0.671 178.247 177.584 -0.014 0.000 1.103 133 A CA 0.134 52.164 52.037 -0.012 0.000 0.789 133 A CB 0.057 19.060 19.000 0.005 0.000 1.035 133 A HN 0.998 nan 8.150 nan 0.000 0.491 134 T N 0.267 114.795 114.554 -0.043 0.000 3.151 134 T HA 0.190 4.540 4.350 0.000 0.000 0.239 134 T C 0.687 175.320 174.700 -0.111 0.000 0.979 134 T CA 0.295 62.363 62.100 -0.053 0.000 1.194 134 T CB -0.232 68.606 68.868 -0.050 0.000 0.982 134 T HN 0.653 nan 8.240 nan 0.000 0.428 135 Q N 1.578 121.276 119.800 -0.170 0.000 2.222 135 Q HA 0.618 4.958 4.340 0.000 0.000 0.252 135 Q C -1.024 174.920 176.000 -0.093 0.000 0.926 135 Q CA -1.005 54.697 55.803 -0.169 0.000 0.899 135 Q CB 2.514 31.109 28.738 -0.238 0.000 1.250 135 Q HN 0.490 nan 8.270 nan 0.000 0.441 136 V N -0.356 119.516 119.914 -0.070 0.000 2.444 136 V HA 0.612 4.732 4.120 0.000 0.000 0.294 136 V C -1.963 174.105 176.094 -0.043 0.000 1.022 136 V CA -1.608 60.665 62.300 -0.045 0.000 0.850 136 V CB 0.604 32.408 31.823 -0.032 0.000 0.992 136 V HN 0.738 nan 8.190 nan 0.000 0.426 137 P HA 0.549 nan 4.420 nan 0.000 0.293 137 P C -0.847 176.427 177.300 -0.043 0.000 1.304 137 P CA -0.514 62.566 63.100 -0.033 0.000 0.767 137 P CB 1.408 33.092 31.700 -0.026 0.000 1.247 138 V N 0.372 120.264 119.914 -0.037 0.000 2.417 138 V HA 0.290 4.410 4.120 0.000 0.000 0.291 138 V C 0.769 176.840 176.094 -0.038 0.000 1.024 138 V CA -0.474 61.800 62.300 -0.043 0.000 0.861 138 V CB 1.107 32.906 31.823 -0.040 0.000 0.985 138 V HN 0.902 nan 8.190 nan 0.000 0.436 139 T N 3.088 117.618 114.554 -0.041 0.000 2.904 139 T HA 0.718 5.068 4.350 0.000 0.000 0.290 139 T C 0.275 174.951 174.700 -0.040 0.000 1.018 139 T CA -0.049 62.029 62.100 -0.037 0.000 1.075 139 T CB 1.479 70.326 68.868 -0.034 0.000 0.986 139 T HN 0.952 nan 8.240 nan 0.000 0.523 140 A N 1.502 124.297 122.820 -0.041 0.000 2.280 140 A HA 0.878 5.198 4.320 0.000 0.000 0.268 140 A C 0.942 178.487 177.584 -0.065 0.000 1.111 140 A CA 0.083 52.091 52.037 -0.048 0.000 0.814 140 A CB -0.243 18.728 19.000 -0.047 0.000 1.093 140 A HN 2.110 nan 8.150 nan 0.000 0.498 141 G N -1.468 107.280 108.800 -0.087 0.000 2.357 141 G HA2 0.291 4.251 3.960 0.000 0.000 0.289 141 G HA3 0.291 4.251 3.960 0.000 0.000 0.289 141 G C -0.863 173.970 174.900 -0.112 0.000 1.302 141 G CA -0.630 44.385 45.100 -0.141 0.000 0.936 141 G HN 1.069 nan 8.290 nan 0.000 0.513 142 H N -0.954 118.113 119.070 -0.005 0.000 2.690 142 H HA 0.564 5.120 4.556 0.000 0.000 0.365 142 H C 0.221 175.542 175.328 -0.012 0.000 1.142 142 H CA 0.357 56.405 56.048 -0.000 0.000 1.417 142 H CB 0.998 30.764 29.762 0.005 0.000 1.446 142 H HN 0.347 nan 8.280 nan 0.000 0.599 143 I N 2.927 123.583 120.570 0.144 0.000 2.521 143 I HA 0.198 4.368 4.170 0.000 0.000 0.277 143 I C -0.858 175.298 176.117 0.065 0.000 1.054 143 I CA -0.371 60.952 61.300 0.039 0.000 1.117 143 I CB 0.777 38.747 38.000 -0.051 0.000 1.217 143 I HN 0.626 nan 8.210 nan 0.000 0.469 144 N N 4.338 123.064 118.700 0.044 0.000 2.225 144 N HA 0.872 5.612 4.740 0.000 0.000 0.298 144 N C -1.051 174.477 175.510 0.031 0.000 1.076 144 N CA -0.551 52.528 53.050 0.047 0.000 0.792 144 N CB 2.636 41.133 38.487 0.017 0.000 1.498 144 N HN 0.640 nan 8.380 nan 0.000 0.474 145 A N 0.073 122.918 122.820 0.042 0.000 2.602 145 A HA 0.872 5.192 4.320 0.000 0.000 0.290 145 A C -1.449 176.148 177.584 0.021 0.000 1.114 145 A CA -0.740 51.313 52.037 0.027 0.000 0.683 145 A CB 1.205 20.221 19.000 0.027 0.000 1.281 145 A HN 0.609 nan 8.150 nan 0.000 0.416 146 T N -1.232 113.331 114.554 0.015 0.000 3.170 146 T HA 0.739 5.089 4.350 0.000 0.000 0.315 146 T C -0.318 174.397 174.700 0.024 0.000 0.967 146 T CA 0.222 62.329 62.100 0.011 0.000 1.024 146 T CB 0.828 69.701 68.868 0.008 0.000 1.018 146 T HN 1.940 nan 8.240 nan 0.000 0.449 147 A N 2.531 125.373 122.820 0.037 0.000 2.261 147 A HA 0.932 5.252 4.320 0.000 0.000 0.323 147 A C 0.081 177.725 177.584 0.100 0.000 1.107 147 A CA -0.923 51.165 52.037 0.085 0.000 0.883 147 A CB 1.078 20.160 19.000 0.136 0.000 1.251 147 A HN 0.791 nan 8.150 nan 0.000 0.502 148 T N 0.981 115.604 114.554 0.116 0.000 2.847 148 T HA 0.443 4.793 4.350 0.000 0.000 0.291 148 T C -0.991 173.720 174.700 0.018 0.000 0.998 148 T CA 0.032 62.169 62.100 0.062 0.000 0.967 148 T CB 0.358 69.234 68.868 0.012 0.000 0.954 148 T HN 0.440 nan 8.240 nan 0.000 0.441 149 F N 2.877 122.698 119.950 -0.216 0.000 2.394 149 F HA 0.535 5.062 4.527 0.000 0.000 0.340 149 F C 0.174 175.777 175.800 -0.328 0.000 1.105 149 F CA -0.127 57.572 58.000 -0.502 0.000 1.124 149 F CB 0.965 39.648 39.000 -0.527 0.000 1.145 149 F HN 0.360 nan 8.300 nan 0.000 0.505 150 T N 7.492 121.394 114.554 -1.086 0.000 2.809 150 T HA 0.437 4.787 4.350 0.000 0.000 0.284 150 T C -0.737 173.431 174.700 -0.887 0.000 0.992 150 T CA -0.488 61.180 62.100 -0.720 0.000 0.957 150 T CB 1.045 69.632 68.868 -0.467 0.000 0.942 150 T HN 0.478 nan 8.240 nan 0.000 0.439 151 L N 3.272 124.168 121.223 -0.544 0.000 2.294 151 L HA 0.451 4.791 4.340 0.000 0.000 0.283 151 L C 0.215 176.858 176.870 -0.378 0.000 1.015 151 L CA -0.456 54.100 54.840 -0.473 0.000 0.831 151 L CB 1.162 43.024 42.059 -0.329 0.000 1.217 151 L HN 0.569 nan 8.230 nan 0.000 0.420 152 E N 3.470 123.441 120.200 -0.382 0.000 2.113 152 E HA 0.256 4.606 4.350 0.000 0.000 0.273 152 E C -1.403 175.121 176.600 -0.128 0.000 0.924 152 E CA -0.667 55.603 56.400 -0.216 0.000 0.764 152 E CB 1.014 30.565 29.700 -0.247 0.000 1.104 152 E HN 0.356 nan 8.360 nan 0.000 0.406 153 Y N 1.995 122.352 120.300 0.094 0.000 2.304 153 Y HA 0.070 4.620 4.550 0.000 0.000 0.327 153 Y C 1.147 177.204 175.900 0.262 0.000 1.209 153 Y CA -0.138 58.065 58.100 0.173 0.000 1.299 153 Y CB 0.886 39.402 38.460 0.092 0.000 1.249 153 Y HN 0.523 nan 8.280 nan 0.000 0.519 154 Q N 0.000 120.046 119.800 0.410 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.910 55.803 0.179 0.000 1.022 154 Q CB 0.000 28.683 28.738 -0.091 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481