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 2zt9_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVPDMGRRQF MNLLTFGTVT GVALGALYPV VNYFIPPAAG GAGGGTTAKD DATA SEQUENCE ELGNDVSVSK FLESHNVGDR TLVQGLKGDP TYIVXXXXXA ITDYGINAVc DATA SEQUENCE THLGcVVPWN AAENKFKcPc HGSQYDATGK VVRGPAPKSL ALSHAKTEND DATA SEQUENCE KIVLTSWTET DFRTGEEPWW S 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.304 176.300 0.007 0.000 2.045 9 D CA 0.000 54.003 54.000 0.005 0.000 0.868 9 D CB 0.000 40.803 40.800 0.005 0.000 0.688 10 V N 3.408 123.327 119.914 0.009 0.000 2.531 10 V HA 0.512 4.632 4.120 0.000 0.000 0.301 10 V C -2.095 174.008 176.094 0.015 0.000 1.034 10 V CA -1.294 61.014 62.300 0.012 0.000 0.865 10 V CB 1.722 33.552 31.823 0.012 0.000 0.995 10 V HN 0.046 nan 8.190 nan 0.000 0.424 11 P HA 0.026 nan 4.420 nan 0.000 0.259 11 P C -0.428 176.888 177.300 0.026 0.000 1.163 11 P CA 0.303 63.418 63.100 0.025 0.000 0.760 11 P CB 0.297 32.018 31.700 0.034 0.000 0.762 12 D N 3.069 123.483 120.400 0.024 0.000 2.411 12 D HA 0.037 4.677 4.640 0.000 0.000 0.251 12 D C 1.268 177.587 176.300 0.033 0.000 1.201 12 D CA -0.581 53.433 54.000 0.023 0.000 0.996 12 D CB 0.680 41.489 40.800 0.015 0.000 1.101 12 D HN 0.040 nan 8.370 nan 0.000 0.504 13 M N 0.421 120.040 119.600 0.030 0.000 2.144 13 M HA -0.102 4.378 4.480 0.000 0.000 0.260 13 M C 2.173 178.503 176.300 0.050 0.000 1.067 13 M CA 1.780 57.103 55.300 0.038 0.000 1.095 13 M CB -1.664 30.954 32.600 0.030 0.000 1.365 13 M HN 0.767 nan 8.290 nan 0.000 0.406 14 G N -0.268 108.557 108.800 0.042 0.000 2.418 14 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 14 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 14 G C 1.780 176.731 174.900 0.084 0.000 1.158 14 G CA 0.610 45.739 45.100 0.048 0.000 0.771 14 G HN 0.444 nan 8.290 nan 0.000 0.545 15 R N -0.271 120.274 120.500 0.075 0.000 2.200 15 R HA 0.173 4.513 4.340 0.000 0.000 0.208 15 R C 2.694 179.083 176.300 0.149 0.000 1.033 15 R CA 0.279 56.450 56.100 0.118 0.000 1.000 15 R CB -0.054 30.288 30.300 0.070 0.000 0.906 15 R HN 0.275 nan 8.270 nan 0.000 0.462 16 R N 0.511 121.075 120.500 0.107 0.000 2.062 16 R HA -0.045 4.295 4.340 0.000 0.000 0.226 16 R C 2.104 178.469 176.300 0.109 0.000 1.125 16 R CA 1.059 57.215 56.100 0.094 0.000 0.966 16 R CB -0.099 30.243 30.300 0.070 0.000 0.861 16 R HN 0.271 nan 8.270 nan 0.000 0.433 17 Q N -0.202 119.668 119.800 0.118 0.000 2.170 17 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 17 Q C 1.743 177.835 176.000 0.154 0.000 0.976 17 Q CA 1.257 57.133 55.803 0.121 0.000 0.858 17 Q CB -0.090 28.712 28.738 0.106 0.000 0.907 17 Q HN 0.226 nan 8.270 nan 0.000 0.433 18 F N 0.415 120.384 119.950 0.031 0.000 2.206 18 F HA -0.149 4.378 4.527 0.000 0.000 0.298 18 F C 2.041 177.853 175.800 0.020 0.000 1.090 18 F CA 0.929 58.943 58.000 0.024 0.000 1.323 18 F CB 0.046 39.054 39.000 0.014 0.000 1.028 18 F HN 0.036 nan 8.300 nan 0.000 0.492 19 M N 0.447 120.051 119.600 0.007 0.000 2.175 19 M HA -0.176 4.304 4.480 0.000 0.000 0.264 19 M C 1.779 178.014 176.300 -0.109 0.000 1.063 19 M CA 1.219 56.461 55.300 -0.097 0.000 1.119 19 M CB -1.309 31.285 32.600 -0.010 0.000 1.377 19 M HN 0.136 nan 8.290 nan 0.000 0.415 20 N N 0.525 119.232 118.700 0.011 0.000 2.084 20 N HA -0.151 4.589 4.740 0.000 0.000 0.190 20 N C 1.643 177.214 175.510 0.102 0.000 1.030 20 N CA 1.051 54.187 53.050 0.143 0.000 0.849 20 N CB -0.658 37.950 38.487 0.202 0.000 1.012 20 N HN 0.264 nan 8.380 nan 0.000 0.423 21 L N 0.856 122.074 121.223 -0.008 0.000 2.017 21 L HA -0.033 4.307 4.340 0.000 0.000 0.208 21 L C 1.936 178.719 176.870 -0.144 0.000 1.073 21 L CA 1.433 56.243 54.840 -0.049 0.000 0.745 21 L CB -0.681 41.344 42.059 -0.057 0.000 0.894 21 L HN 0.124 nan 8.230 nan 0.000 0.432 22 L N -0.846 120.186 121.223 -0.318 0.000 2.017 22 L HA -0.201 4.139 4.340 0.000 0.000 0.208 22 L C 2.410 179.148 176.870 -0.220 0.000 1.073 22 L CA 2.258 56.906 54.840 -0.320 0.000 0.745 22 L CB -1.390 40.391 42.059 -0.464 0.000 0.894 22 L HN 0.361 nan 8.230 nan 0.000 0.432 23 T N -0.392 114.009 114.554 -0.255 0.000 2.698 23 T HA -0.130 4.220 4.350 0.000 0.000 0.260 23 T C 1.638 176.126 174.700 -0.354 0.000 1.044 23 T CA 1.236 63.120 62.100 -0.361 0.000 1.149 23 T CB -0.274 68.266 68.868 -0.546 0.000 0.864 23 T HN 0.074 nan 8.240 nan 0.000 0.419 24 F N 1.426 121.341 119.950 -0.058 0.000 2.502 24 F HA 0.196 4.723 4.527 0.000 0.000 0.298 24 F C 2.436 178.213 175.800 -0.039 0.000 1.111 24 F CA 0.157 58.134 58.000 -0.040 0.000 1.445 24 F CB -1.042 37.940 39.000 -0.030 0.000 1.081 24 F HN 0.208 nan 8.300 nan 0.000 0.558 25 G N -0.101 108.741 108.800 0.070 0.000 2.459 25 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 25 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 25 G C 1.728 176.631 174.900 0.006 0.000 1.183 25 G CA 1.567 46.681 45.100 0.024 0.000 0.776 25 G HN 0.306 nan 8.290 nan 0.000 0.552 26 T N 1.071 115.604 114.554 -0.034 0.000 2.720 26 T HA -0.129 4.222 4.350 0.000 0.000 0.268 26 T C 2.503 177.195 174.700 -0.013 0.000 1.037 26 T CA 1.284 63.362 62.100 -0.037 0.000 1.144 26 T CB -0.403 68.423 68.868 -0.070 0.000 0.864 26 T HN 0.059 nan 8.240 nan 0.000 0.444 27 V N 1.855 121.768 119.914 -0.002 0.000 2.287 27 V HA -0.219 3.901 4.120 0.000 0.000 0.248 27 V C 2.827 178.957 176.094 0.060 0.000 1.053 27 V CA 2.151 64.476 62.300 0.042 0.000 1.027 27 V CB -1.352 30.540 31.823 0.115 0.000 0.646 27 V HN 0.532 nan 8.190 nan 0.000 0.447 28 T N 0.318 114.915 114.554 0.072 0.000 2.759 28 T HA -0.138 4.212 4.350 0.000 0.000 0.269 28 T C 1.909 176.633 174.700 0.039 0.000 1.042 28 T CA 1.487 63.622 62.100 0.058 0.000 1.140 28 T CB -0.669 68.233 68.868 0.057 0.000 0.864 28 T HN 0.651 nan 8.240 nan 0.000 0.455 29 G N 1.213 110.029 108.800 0.026 0.000 2.459 29 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 29 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 29 G C 1.704 176.616 174.900 0.020 0.000 1.183 29 G CA 0.978 46.087 45.100 0.016 0.000 0.776 29 G HN 0.425 nan 8.290 nan 0.000 0.552 30 V N 1.713 121.638 119.914 0.018 0.000 2.282 30 V HA -0.216 3.904 4.120 0.000 0.000 0.249 30 V C 3.375 179.488 176.094 0.033 0.000 1.057 30 V CA 2.303 64.615 62.300 0.021 0.000 1.032 30 V CB -1.026 30.807 31.823 0.017 0.000 0.645 30 V HN 0.520 nan 8.190 nan 0.000 0.447 31 A N -0.435 122.408 122.820 0.038 0.000 1.883 31 A HA -0.213 4.107 4.320 0.000 0.000 0.217 31 A C 2.216 179.831 177.584 0.053 0.000 1.186 31 A CA 2.152 54.215 52.037 0.043 0.000 0.624 31 A CB -0.622 18.404 19.000 0.043 0.000 0.822 31 A HN 0.509 nan 8.150 nan 0.000 0.444 32 L N -0.779 120.477 121.223 0.054 0.000 2.046 32 L HA -0.119 4.221 4.340 0.000 0.000 0.208 32 L C 2.859 179.787 176.870 0.098 0.000 1.077 32 L CA 1.038 55.922 54.840 0.073 0.000 0.747 32 L CB -0.815 41.281 42.059 0.061 0.000 0.896 32 L HN 0.509 nan 8.230 nan 0.000 0.432 33 G N -0.377 108.463 108.800 0.067 0.000 2.446 33 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 33 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 33 G C 1.742 176.704 174.900 0.102 0.000 1.168 33 G CA 0.828 45.968 45.100 0.068 0.000 0.771 33 G HN 0.474 nan 8.290 nan 0.000 0.551 34 A N -0.122 122.744 122.820 0.076 0.000 1.969 34 A HA 0.162 4.482 4.320 0.000 0.000 0.218 34 A C 2.313 179.948 177.584 0.085 0.000 1.169 34 A CA 1.317 53.395 52.037 0.069 0.000 0.635 34 A CB -0.272 18.755 19.000 0.044 0.000 0.810 34 A HN 0.346 nan 8.150 nan 0.000 0.445 35 L N -2.245 119.037 121.223 0.099 0.000 2.270 35 L HA 0.034 4.375 4.340 0.000 0.000 0.210 35 L C 2.145 179.084 176.870 0.115 0.000 1.104 35 L CA 1.072 55.969 54.840 0.095 0.000 0.804 35 L CB -0.563 41.544 42.059 0.080 0.000 0.937 35 L HN 0.547 nan 8.230 nan 0.000 0.450 36 Y N 1.522 121.848 120.300 0.044 0.000 2.053 36 Y HA -0.244 4.306 4.550 0.000 0.000 0.277 36 Y C -0.579 175.359 175.900 0.062 0.000 1.159 36 Y CA 2.234 60.363 58.100 0.048 0.000 1.125 36 Y CB -1.570 36.911 38.460 0.035 0.000 0.969 36 Y HN 0.191 nan 8.280 nan 0.000 0.492 37 P HA -0.159 nan 4.420 nan 0.000 0.218 37 P C 1.902 179.203 177.300 0.002 0.000 1.149 37 P CA 1.840 64.956 63.100 0.026 0.000 0.817 37 P CB -0.038 31.722 31.700 0.100 0.000 0.785 38 V N -0.248 119.686 119.914 0.033 0.000 2.237 38 V HA -0.217 3.903 4.120 0.000 0.000 0.245 38 V C 2.489 178.719 176.094 0.227 0.000 1.046 38 V CA 1.829 64.185 62.300 0.094 0.000 1.007 38 V CB -1.359 30.530 31.823 0.111 0.000 0.638 38 V HN -0.053 nan 8.190 nan 0.000 0.445 39 V N 0.748 120.739 119.914 0.127 0.000 2.278 39 V HA -0.338 3.782 4.120 0.000 0.000 0.251 39 V C 2.329 178.482 176.094 0.098 0.000 1.062 39 V CA 2.448 64.818 62.300 0.116 0.000 1.038 39 V CB -0.904 30.914 31.823 -0.009 0.000 0.646 39 V HN 0.596 nan 8.190 nan 0.000 0.447 40 N N -1.012 117.653 118.700 -0.059 0.000 2.188 40 N HA -0.196 4.545 4.740 0.000 0.000 0.184 40 N C 1.845 177.354 175.510 -0.002 0.000 1.018 40 N CA 1.773 54.771 53.050 -0.088 0.000 0.858 40 N CB -0.305 38.042 38.487 -0.232 0.000 0.989 40 N HN 0.702 nan 8.380 nan 0.000 0.426 41 Y N 0.658 120.891 120.300 -0.113 0.000 2.207 41 Y HA -0.204 4.346 4.550 0.000 0.000 0.287 41 Y C 1.799 177.550 175.900 -0.249 0.000 1.156 41 Y CA 1.588 59.562 58.100 -0.209 0.000 1.182 41 Y CB -0.452 37.812 38.460 -0.327 0.000 0.979 41 Y HN -0.068 nan 8.280 nan 0.000 0.521 42 F N 0.210 120.211 119.950 0.085 0.000 2.293 42 F HA 0.034 4.561 4.527 0.000 0.000 0.297 42 F C 0.865 176.623 175.800 -0.070 0.000 1.089 42 F CA 0.269 58.275 58.000 0.010 0.000 1.377 42 F CB -0.175 38.878 39.000 0.089 0.000 1.051 42 F HN -0.185 nan 8.300 nan 0.000 0.511 43 I N 2.588 123.215 120.570 0.095 0.000 2.664 43 I HA 0.014 4.185 4.170 0.000 0.000 0.284 43 I C -2.001 174.087 176.117 -0.047 0.000 1.154 43 I CA -1.747 59.565 61.300 0.021 0.000 1.402 43 I CB -0.241 37.764 38.000 0.007 0.000 1.395 43 I HN -0.214 nan 8.210 nan 0.000 0.545 44 P HA 0.066 nan 4.420 nan 0.000 0.266 44 P C -2.302 174.956 177.300 -0.071 0.000 1.193 44 P CA -0.651 62.406 63.100 -0.071 0.000 0.770 44 P CB -0.318 31.359 31.700 -0.038 0.000 0.836 45 P HA 0.161 nan 4.420 nan 0.000 0.269 45 P C -0.564 176.711 177.300 -0.041 0.000 1.209 45 P CA -0.166 62.894 63.100 -0.067 0.000 0.776 45 P CB 0.321 31.978 31.700 -0.072 0.000 0.876 46 A N 2.444 125.246 122.820 -0.030 0.000 2.540 46 A HA 0.354 4.674 4.320 0.000 0.000 0.239 46 A C 0.927 178.501 177.584 -0.018 0.000 1.061 46 A CA 0.182 52.208 52.037 -0.018 0.000 0.758 46 A CB -0.475 18.518 19.000 -0.012 0.000 0.991 46 A HN 0.594 nan 8.150 nan 0.000 0.502 47 A N 2.836 125.648 122.820 -0.013 0.000 3.046 47 A HA 0.462 4.782 4.320 0.000 0.000 0.259 47 A C 1.495 179.074 177.584 -0.009 0.000 1.843 47 A CA 0.447 52.477 52.037 -0.012 0.000 1.451 47 A CB -1.584 17.410 19.000 -0.009 0.000 1.025 47 A HN 2.613 nan 8.150 nan 0.000 0.625 48 G N 0.632 109.425 108.800 -0.010 0.000 2.441 48 G HA2 -0.147 3.813 3.960 0.000 0.000 0.298 48 G HA3 -0.147 3.813 3.960 0.000 0.000 0.298 48 G C 0.735 175.632 174.900 -0.005 0.000 0.949 48 G CA 0.335 45.430 45.100 -0.008 0.000 1.072 48 G HN 1.590 nan 8.290 nan 0.000 0.512 49 G N -0.719 108.079 108.800 -0.003 0.000 3.003 49 G HA2 0.559 4.519 3.960 0.000 0.000 0.266 49 G HA3 0.559 4.519 3.960 0.000 0.000 0.266 49 G C 1.044 175.943 174.900 -0.001 0.000 0.755 49 G CA 0.714 45.814 45.100 -0.000 0.000 2.061 49 G HN 1.143 nan 8.290 nan 0.000 0.599 50 A N 1.544 124.363 122.820 -0.002 0.000 1.881 50 A HA 0.564 4.884 4.320 0.000 0.000 0.210 50 A C 1.874 179.456 177.584 -0.004 0.000 1.239 50 A CA 1.367 53.402 52.037 -0.003 0.000 0.629 50 A CB -0.482 18.516 19.000 -0.005 0.000 0.906 50 A HN 0.646 nan 8.150 nan 0.000 0.460 51 G N -1.557 107.242 108.800 -0.002 0.000 2.928 51 G HA2 0.385 4.345 3.960 0.000 0.000 0.163 51 G HA3 0.385 4.345 3.960 0.000 0.000 0.163 51 G C 0.892 175.794 174.900 0.004 0.000 1.573 51 G CA 0.467 45.566 45.100 -0.003 0.000 1.084 51 G HN 0.790 nan 8.290 nan 0.000 0.569 52 G N -1.506 107.301 108.800 0.011 0.000 3.277 52 G HA2 0.546 4.506 3.960 0.000 0.000 0.243 52 G HA3 0.546 4.506 3.960 0.000 0.000 0.243 52 G C 0.534 175.459 174.900 0.040 0.000 1.107 52 G CA 0.880 45.998 45.100 0.030 0.000 0.771 52 G HN 1.703 nan 8.290 nan 0.000 0.544 53 G N -1.181 107.634 108.800 0.025 0.000 2.347 53 G HA2 0.438 4.398 3.960 0.000 0.000 0.477 53 G HA3 0.438 4.398 3.960 0.000 0.000 0.477 53 G C -0.154 174.754 174.900 0.013 0.000 1.349 53 G CA 0.300 45.413 45.100 0.022 0.000 1.000 53 G HN 0.880 nan 8.290 nan 0.000 0.605 54 T N -2.934 111.624 114.554 0.006 0.000 2.213 54 T HA 0.755 5.105 4.350 0.000 0.000 0.184 54 T C 0.614 175.310 174.700 -0.007 0.000 0.716 54 T CA 0.611 62.711 62.100 -0.001 0.000 1.296 54 T CB 0.483 69.348 68.868 -0.005 0.000 2.422 54 T HN 1.148 nan 8.240 nan 0.000 0.446 55 T N 1.940 116.486 114.554 -0.013 0.000 2.909 55 T HA 0.681 5.031 4.350 0.000 0.000 0.289 55 T C 0.067 174.750 174.700 -0.030 0.000 1.005 55 T CA -0.482 61.606 62.100 -0.021 0.000 1.084 55 T CB 0.917 69.773 68.868 -0.019 0.000 0.975 55 T HN 0.879 nan 8.240 nan 0.000 0.509 56 A N 2.773 125.567 122.820 -0.044 0.000 2.328 56 A HA 0.591 4.912 4.320 0.000 0.000 0.284 56 A C 0.000 177.555 177.584 -0.049 0.000 1.160 56 A CA -0.674 51.329 52.037 -0.058 0.000 0.818 56 A CB 0.181 19.128 19.000 -0.089 0.000 1.087 56 A HN 0.745 nan 8.150 nan 0.000 0.504 57 K N 1.598 121.972 120.400 -0.043 0.000 2.156 57 K HA 0.376 4.697 4.320 0.000 0.000 0.250 57 K C 0.121 176.704 176.600 -0.028 0.000 0.955 57 K CA -0.700 55.570 56.287 -0.028 0.000 0.855 57 K CB 1.272 33.760 32.500 -0.021 0.000 1.101 57 K HN 0.835 nan 8.250 nan 0.000 0.434 58 D N 0.688 121.085 120.400 -0.006 0.000 2.403 58 D HA -0.010 4.630 4.640 0.000 0.000 0.278 58 D C 0.119 176.421 176.300 0.003 0.000 1.230 58 D CA -0.218 53.786 54.000 0.006 0.000 1.062 58 D CB 0.409 41.237 40.800 0.046 0.000 1.119 58 D HN 0.547 nan 8.370 nan 0.000 0.557 59 E N -0.969 119.243 120.200 0.019 0.000 2.472 59 E HA -0.028 4.322 4.350 0.000 0.000 0.200 59 E C 1.492 178.099 176.600 0.012 0.000 1.046 59 E CA 0.387 56.796 56.400 0.014 0.000 0.871 59 E CB -0.049 29.669 29.700 0.031 0.000 0.806 59 E HN 0.344 nan 8.360 nan 0.000 0.533 60 L N -0.705 120.526 121.223 0.014 0.000 2.766 60 L HA 0.251 4.591 4.340 0.000 0.000 0.242 60 L C 1.041 177.914 176.870 0.005 0.000 1.136 60 L CA -0.002 54.844 54.840 0.011 0.000 0.933 60 L CB 0.790 42.859 42.059 0.016 0.000 1.241 60 L HN 0.149 nan 8.230 nan 0.000 0.522 61 G N 0.420 109.221 108.800 0.001 0.000 2.198 61 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 61 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 61 G C 0.477 175.376 174.900 -0.002 0.000 1.042 61 G CA 0.471 45.569 45.100 -0.004 0.000 0.791 61 G HN 0.342 nan 8.290 nan 0.000 0.502 62 N N 0.120 118.822 118.700 0.004 0.000 2.077 62 N HA 0.270 5.010 4.740 0.000 0.000 0.236 62 N C -0.164 175.348 175.510 0.002 0.000 1.060 62 N CA 0.622 53.675 53.050 0.006 0.000 1.130 62 N CB 0.271 38.766 38.487 0.014 0.000 1.478 62 N HN 0.339 nan 8.380 nan 0.000 0.586 63 D N -0.439 119.965 120.400 0.007 0.000 2.745 63 D HA 0.208 4.848 4.640 0.000 0.000 0.221 63 D C -1.142 175.166 176.300 0.013 0.000 1.237 63 D CA -0.352 53.649 54.000 0.001 0.000 0.781 63 D CB 2.547 43.346 40.800 -0.001 0.000 1.575 63 D HN -0.172 nan 8.370 nan 0.000 0.482 64 V N 1.327 121.242 119.914 0.000 0.000 2.649 64 V HA 0.491 4.611 4.120 0.000 0.000 0.292 64 V C 0.629 176.734 176.094 0.018 0.000 1.055 64 V CA -0.378 61.934 62.300 0.020 0.000 1.023 64 V CB 1.363 33.168 31.823 -0.031 0.000 0.992 64 V HN 0.627 nan 8.190 nan 0.000 0.480 65 S N 3.012 118.749 115.700 0.060 0.000 2.449 65 S HA 0.365 4.835 4.470 0.000 0.000 0.310 65 S C 0.462 175.116 174.600 0.089 0.000 1.096 65 S CA -0.510 57.723 58.200 0.054 0.000 1.095 65 S CB 1.603 64.835 63.200 0.054 0.000 1.007 65 S HN 0.500 nan 8.310 nan 0.000 0.474 66 V N 3.652 123.594 119.914 0.047 0.000 2.720 66 V HA -0.147 3.974 4.120 0.000 0.000 0.256 66 V C 2.274 178.438 176.094 0.117 0.000 1.082 66 V CA 2.569 64.908 62.300 0.064 0.000 1.101 66 V CB -0.985 30.838 31.823 0.001 0.000 0.693 66 V HN 1.053 nan 8.190 nan 0.000 0.479 67 S N -0.596 115.155 115.700 0.086 0.000 2.387 67 S HA -0.198 4.272 4.470 0.000 0.000 0.226 67 S C 2.021 176.675 174.600 0.091 0.000 1.026 67 S CA 1.389 59.635 58.200 0.076 0.000 0.972 67 S CB -0.360 62.869 63.200 0.048 0.000 0.814 67 S HN 0.654 nan 8.310 nan 0.000 0.477 68 K N -0.091 120.375 120.400 0.109 0.000 2.314 68 K HA 0.167 4.488 4.320 0.000 0.000 0.198 68 K C 1.730 178.421 176.600 0.152 0.000 1.045 68 K CA 0.222 56.572 56.287 0.105 0.000 0.988 68 K CB -0.152 32.403 32.500 0.093 0.000 0.783 68 K HN 0.372 nan 8.250 nan 0.000 0.484 69 F N 1.319 121.306 119.950 0.062 0.000 2.060 69 F HA -0.100 4.427 4.527 0.000 0.000 0.295 69 F C 1.588 177.435 175.800 0.078 0.000 1.120 69 F CA 1.322 59.374 58.000 0.087 0.000 1.205 69 F CB -0.044 38.972 39.000 0.028 0.000 0.986 69 F HN -0.103 nan 8.300 nan 0.000 0.470 70 L N -0.047 121.338 121.223 0.270 0.000 2.201 70 L HA -0.150 4.190 4.340 0.000 0.000 0.212 70 L C 2.350 179.239 176.870 0.032 0.000 1.105 70 L CA 1.068 55.992 54.840 0.140 0.000 0.775 70 L CB -0.635 41.522 42.059 0.163 0.000 0.913 70 L HN 0.255 nan 8.230 nan 0.000 0.440 71 E N -0.629 119.591 120.200 0.033 0.000 2.031 71 E HA -0.156 4.194 4.350 0.000 0.000 0.193 71 E C 0.792 177.369 176.600 -0.039 0.000 0.994 71 E CA 1.169 57.571 56.400 0.003 0.000 0.800 71 E CB 0.198 29.907 29.700 0.014 0.000 0.752 71 E HN 0.134 nan 8.360 nan 0.000 0.447 72 S N -0.349 115.309 115.700 -0.070 0.000 2.488 72 S HA 0.136 4.607 4.470 0.000 0.000 0.151 72 S C -1.426 173.046 174.600 -0.213 0.000 1.401 72 S CA -0.480 57.645 58.200 -0.124 0.000 1.221 72 S CB 0.176 63.312 63.200 -0.108 0.000 1.407 72 S HN 0.236 nan 8.310 nan 0.000 0.406 73 H N 3.442 122.315 119.070 -0.329 0.000 2.733 73 H HA 0.312 4.869 4.556 0.000 0.000 0.230 73 H C -0.862 174.231 175.328 -0.391 0.000 1.402 73 H CA -0.108 55.682 56.048 -0.431 0.000 1.464 73 H CB 0.001 29.301 29.762 -0.770 0.000 1.877 73 H HN 0.652 nan 8.280 nan 0.000 0.593 74 N N 0.257 118.900 118.700 -0.094 0.000 4.172 74 N HA -0.157 4.583 4.740 0.000 0.000 0.321 74 N C -0.486 174.996 175.510 -0.046 0.000 2.200 74 N CA 0.434 53.459 53.050 -0.040 0.000 2.916 74 N CB -0.095 38.403 38.487 0.019 0.000 0.314 74 N HN 0.135 nan 8.380 nan 0.000 0.698 75 V N 0.838 120.741 119.914 -0.018 0.000 2.461 75 V HA 0.615 4.735 4.120 0.000 0.000 0.275 75 V C 1.549 177.652 176.094 0.015 0.000 1.047 75 V CA 0.581 62.878 62.300 -0.006 0.000 0.955 75 V CB 0.871 32.693 31.823 -0.003 0.000 0.988 75 V HN 1.197 nan 8.190 nan 0.000 0.471 76 G N 3.723 112.533 108.800 0.015 0.000 2.298 76 G HA2 -0.182 3.779 3.960 0.000 0.000 0.287 76 G HA3 -0.182 3.779 3.960 0.000 0.000 0.287 76 G C -0.154 174.755 174.900 0.014 0.000 1.075 76 G CA -0.018 45.097 45.100 0.024 0.000 0.960 76 G HN 0.998 nan 8.290 nan 0.000 0.502 77 D N -0.584 119.820 120.400 0.007 0.000 2.525 77 D HA 0.236 4.876 4.640 0.000 0.000 0.235 77 D C 0.591 176.889 176.300 -0.003 0.000 1.137 77 D CA 0.383 54.391 54.000 0.012 0.000 0.868 77 D CB 0.670 41.481 40.800 0.020 0.000 1.180 77 D HN 0.502 nan 8.370 nan 0.000 0.465 78 R N 1.157 121.675 120.500 0.029 0.000 2.921 78 R HA 0.276 4.616 4.340 0.000 0.000 0.269 78 R C -1.141 175.324 176.300 0.275 0.000 1.696 78 R CA -0.455 55.669 56.100 0.040 0.000 1.161 78 R CB 1.532 31.611 30.300 -0.369 0.000 1.337 78 R HN 0.425 nan 8.270 nan 0.000 0.496 79 T N 3.098 117.835 114.554 0.306 0.000 2.829 79 T HA 0.406 4.756 4.350 0.000 0.000 0.280 79 T C 0.056 174.795 174.700 0.064 0.000 0.999 79 T CA -0.645 61.574 62.100 0.198 0.000 0.983 79 T CB 1.606 70.499 68.868 0.042 0.000 0.968 79 T HN 0.226 nan 8.240 nan 0.000 0.446 80 L N 3.249 124.404 121.223 -0.113 0.000 2.410 80 L HA 0.443 4.783 4.340 0.000 0.000 0.273 80 L C -0.477 176.287 176.870 -0.178 0.000 1.144 80 L CA -0.229 54.421 54.840 -0.317 0.000 0.863 80 L CB 0.426 42.282 42.059 -0.338 0.000 1.140 80 L HN 0.334 nan 8.230 nan 0.000 0.463 81 V N 3.252 123.054 119.914 -0.188 0.000 2.709 81 V HA 0.218 4.338 4.120 0.000 0.000 0.308 81 V C -0.220 175.797 176.094 -0.129 0.000 1.062 81 V CA -0.886 61.333 62.300 -0.134 0.000 0.901 81 V CB 1.873 33.608 31.823 -0.146 0.000 1.003 81 V HN 0.650 nan 8.190 nan 0.000 0.425 82 Q N 2.113 121.857 119.800 -0.094 0.000 2.244 82 Q HA 0.366 4.707 4.340 0.000 0.000 0.276 82 Q C 0.633 176.586 176.000 -0.077 0.000 1.122 82 Q CA 0.547 56.303 55.803 -0.079 0.000 0.920 82 Q CB 0.923 29.628 28.738 -0.055 0.000 1.186 82 Q HN 0.984 nan 8.270 nan 0.000 0.393 83 G N 2.224 110.975 108.800 -0.082 0.000 2.940 83 G HA2 0.434 4.395 3.960 0.000 0.000 0.164 83 G HA3 0.434 4.395 3.960 0.000 0.000 0.164 83 G C -0.494 174.374 174.900 -0.052 0.000 1.326 83 G CA -0.930 44.127 45.100 -0.071 0.000 1.020 83 G HN 0.531 nan 8.290 nan 0.000 0.586 84 L N 0.743 121.940 121.223 -0.044 0.000 2.540 84 L HA 0.090 4.430 4.340 0.000 0.000 0.276 84 L C 0.689 177.537 176.870 -0.037 0.000 1.212 84 L CA 0.614 55.437 54.840 -0.028 0.000 0.893 84 L CB 0.416 42.468 42.059 -0.012 0.000 1.138 84 L HN 0.710 nan 8.230 nan 0.000 0.491 85 K N 2.530 122.915 120.400 -0.025 0.000 3.160 85 K HA -0.245 4.075 4.320 0.000 0.000 0.280 85 K C 0.999 177.581 176.600 -0.031 0.000 1.154 85 K CA 0.345 56.617 56.287 -0.024 0.000 0.822 85 K CB -1.966 30.520 32.500 -0.024 0.000 1.239 85 K HN 1.166 nan 8.250 nan 0.000 0.489 86 G N 0.248 109.028 108.800 -0.034 0.000 2.328 86 G HA2 -0.336 3.624 3.960 0.000 0.000 0.256 86 G HA3 -0.336 3.624 3.960 0.000 0.000 0.256 86 G C -0.021 174.848 174.900 -0.050 0.000 1.014 86 G CA 0.564 45.642 45.100 -0.037 0.000 0.620 86 G HN 0.459 nan 8.290 nan 0.000 0.530 87 D N 3.129 123.494 120.400 -0.058 0.000 2.583 87 D HA 0.327 4.967 4.640 0.000 0.000 0.232 87 D C -1.737 174.503 176.300 -0.100 0.000 1.128 87 D CA -0.361 53.593 54.000 -0.077 0.000 0.859 87 D CB 0.759 41.505 40.800 -0.090 0.000 1.169 87 D HN 0.271 nan 8.370 nan 0.000 0.481 88 P HA 0.025 nan 4.420 nan 0.000 0.266 88 P C -0.639 176.532 177.300 -0.214 0.000 1.215 88 P CA -0.056 62.946 63.100 -0.164 0.000 0.763 88 P CB 0.481 32.082 31.700 -0.164 0.000 0.806 89 T N 3.792 118.211 114.554 -0.225 0.000 2.848 89 T HA 0.326 4.676 4.350 0.000 0.000 0.285 89 T C -0.420 174.147 174.700 -0.222 0.000 0.995 89 T CA -0.258 61.722 62.100 -0.200 0.000 0.970 89 T CB 0.564 69.349 68.868 -0.139 0.000 0.976 89 T HN 0.140 nan 8.240 nan 0.000 0.441 90 Y N 2.533 122.770 120.300 -0.106 0.000 2.377 90 Y HA 0.374 4.924 4.550 0.000 0.000 0.330 90 Y C 0.473 176.309 175.900 -0.107 0.000 1.108 90 Y CA -0.661 57.400 58.100 -0.064 0.000 1.308 90 Y CB 0.586 39.039 38.460 -0.012 0.000 1.216 90 Y HN 0.345 nan 8.280 nan 0.000 0.518 91 I N 5.091 125.701 120.570 0.067 0.000 2.418 91 I HA 0.266 4.436 4.170 0.000 0.000 0.287 91 I C -0.161 175.962 176.117 0.011 0.000 1.008 91 I CA -0.728 60.532 61.300 -0.066 0.000 1.104 91 I CB 0.919 38.767 38.000 -0.254 0.000 1.264 91 I HN 0.326 nan 8.210 nan 0.000 0.438 99 I N 1.517 122.093 120.570 0.010 0.000 2.359 99 I HA 0.565 4.735 4.170 0.000 0.000 0.294 99 I C 0.417 176.499 176.117 -0.059 0.000 0.987 99 I CA 0.447 61.735 61.300 -0.020 0.000 1.225 99 I CB 1.649 39.625 38.000 -0.040 0.000 1.366 99 I HN 0.390 nan 8.210 nan 0.000 0.466 100 T N 5.952 120.437 114.554 -0.115 0.000 2.907 100 T HA 0.109 4.459 4.350 0.000 0.000 0.298 100 T C 0.753 175.364 174.700 -0.149 0.000 1.017 100 T CA -0.193 61.797 62.100 -0.182 0.000 1.118 100 T CB 0.483 69.123 68.868 -0.380 0.000 0.948 100 T HN 0.682 nan 8.240 nan 0.000 0.531 101 D N 0.656 121.026 120.400 -0.050 0.000 2.336 101 D HA -0.020 4.620 4.640 0.000 0.000 0.229 101 D C 0.186 176.622 176.300 0.227 0.000 1.061 101 D CA -0.001 54.053 54.000 0.090 0.000 0.875 101 D CB -0.326 40.559 40.800 0.143 0.000 0.904 101 D HN 0.744 nan 8.370 nan 0.000 0.525 102 Y N -1.979 118.351 120.300 0.050 0.000 2.492 102 Y HA 0.717 5.267 4.550 0.000 0.000 0.346 102 Y C -0.051 175.831 175.900 -0.030 0.000 0.997 102 Y CA -1.751 56.366 58.100 0.028 0.000 1.025 102 Y CB 1.369 39.787 38.460 -0.070 0.000 1.263 102 Y HN -0.116 nan 8.280 nan 0.000 0.454 103 G N 2.821 111.662 108.800 0.069 0.000 2.389 103 G HA2 0.603 4.563 3.960 0.000 0.000 0.317 103 G HA3 0.603 4.563 3.960 0.000 0.000 0.317 103 G C -1.278 173.628 174.900 0.011 0.000 1.137 103 G CA -1.054 44.033 45.100 -0.021 0.000 0.870 103 G HN 0.737 nan 8.290 nan 0.000 0.496 104 I N 1.609 122.170 120.570 -0.016 0.000 2.328 104 I HA 0.124 4.295 4.170 0.000 0.000 0.287 104 I C 0.018 176.048 176.117 -0.145 0.000 1.012 104 I CA -0.840 60.408 61.300 -0.087 0.000 1.195 104 I CB 1.480 39.418 38.000 -0.102 0.000 1.350 104 I HN 0.373 nan 8.210 nan 0.000 0.464 105 N N 4.743 123.297 118.700 -0.243 0.000 2.447 105 N HA 0.129 4.869 4.740 0.000 0.000 0.263 105 N C 0.693 176.057 175.510 -0.244 0.000 1.226 105 N CA 0.245 53.149 53.050 -0.244 0.000 0.906 105 N CB 1.201 39.500 38.487 -0.315 0.000 1.060 105 N HN 0.732 nan 8.380 nan 0.000 0.468 106 A N 3.266 125.983 122.820 -0.171 0.000 2.337 106 A HA 0.185 4.505 4.320 0.000 0.000 0.227 106 A C -0.103 177.421 177.584 -0.100 0.000 1.259 106 A CA -0.303 51.667 52.037 -0.111 0.000 0.870 106 A CB -0.058 18.908 19.000 -0.057 0.000 0.927 106 A HN 0.441 nan 8.150 nan 0.000 0.497 107 V N 1.649 121.495 119.914 -0.113 0.000 2.322 107 V HA 0.087 4.207 4.120 0.000 0.000 0.258 107 V C 0.806 176.886 176.094 -0.024 0.000 1.074 107 V CA -1.060 61.213 62.300 -0.044 0.000 0.909 107 V CB -0.360 31.447 31.823 -0.026 0.000 1.090 107 V HN 0.571 nan 8.190 nan 0.000 0.486 108 c N 4.345 122.958 118.600 0.021 0.000 2.633 108 c HA 0.097 4.667 4.570 0.000 0.000 0.415 108 c C 1.979 176.167 174.090 0.164 0.000 1.393 108 c CA 0.405 56.798 56.329 0.107 0.000 1.700 108 c CB -0.467 42.198 42.510 0.259 0.000 2.541 108 c HN 0.917 nan 8.230 nan 0.000 0.603 109 T N 2.557 117.218 114.554 0.177 0.000 2.996 109 T HA -0.185 4.165 4.350 0.000 0.000 0.271 109 T C 1.573 176.325 174.700 0.086 0.000 1.126 109 T CA 2.079 64.225 62.100 0.077 0.000 1.103 109 T CB -0.630 68.195 68.868 -0.072 0.000 0.870 109 T HN 0.946 nan 8.240 nan 0.000 0.528 110 H N 0.724 119.823 119.070 0.048 0.000 2.268 110 H HA 0.126 4.682 4.556 0.000 0.000 0.304 110 H C 1.540 176.884 175.328 0.026 0.000 1.064 110 H CA 1.199 57.259 56.048 0.020 0.000 1.316 110 H CB 0.027 29.814 29.762 0.041 0.000 1.386 110 H HN 0.304 nan 8.280 nan 0.000 0.496 111 L N -1.566 119.660 121.223 0.005 0.000 3.327 111 L HA 0.235 4.575 4.340 0.000 0.000 0.299 111 L C 0.705 177.600 176.870 0.042 0.000 1.201 111 L CA 0.506 55.316 54.840 -0.052 0.000 1.059 111 L CB 1.873 43.892 42.059 -0.067 0.000 1.488 111 L HN 0.586 nan 8.230 nan 0.000 0.609 112 G N 0.717 109.568 108.800 0.085 0.000 2.226 112 G HA2 -0.189 3.772 3.960 0.000 0.000 0.176 112 G HA3 -0.189 3.772 3.960 0.000 0.000 0.176 112 G C -0.070 174.870 174.900 0.066 0.000 1.042 112 G CA -0.280 44.860 45.100 0.067 0.000 0.732 112 G HN 0.200 nan 8.290 nan 0.000 0.494 113 c N 0.207 118.864 118.600 0.094 0.000 2.466 113 c HA 0.595 5.165 4.570 0.000 0.000 0.379 113 c C 1.444 175.578 174.090 0.073 0.000 1.251 113 c CA -0.831 55.546 56.329 0.080 0.000 2.263 113 c CB 1.083 43.650 42.510 0.094 0.000 2.511 113 c HN 0.511 nan 8.230 nan 0.000 0.573 114 V N 3.825 123.775 119.914 0.059 0.000 2.540 114 V HA 0.081 4.201 4.120 0.000 0.000 0.297 114 V C 0.278 176.453 176.094 0.134 0.000 1.024 114 V CA 0.314 62.654 62.300 0.067 0.000 1.105 114 V CB 0.615 32.462 31.823 0.040 0.000 0.938 114 V HN 0.685 nan 8.190 nan 0.000 0.482 115 V N 8.672 128.698 119.914 0.187 0.000 2.348 115 V HA 0.280 4.400 4.120 0.000 0.000 0.270 115 V C -1.813 174.556 176.094 0.458 0.000 1.037 115 V CA -1.620 60.844 62.300 0.274 0.000 0.872 115 V CB 1.065 33.014 31.823 0.210 0.000 1.002 115 V HN 0.768 nan 8.190 nan 0.000 0.464 116 P HA 0.031 nan 4.420 nan 0.000 0.275 116 P C -0.454 177.066 177.300 0.367 0.000 1.228 116 P CA -0.427 62.909 63.100 0.393 0.000 0.786 116 P CB 1.068 32.899 31.700 0.218 0.000 0.927 117 W N 4.752 126.094 121.300 0.071 0.000 2.365 117 W HA 0.266 4.926 4.660 0.000 0.000 0.316 117 W C -1.054 175.347 176.519 -0.196 0.000 1.164 117 W CA -0.373 56.795 57.345 -0.296 0.000 1.204 117 W CB 0.875 30.000 29.460 -0.558 0.000 1.213 117 W HN 0.385 nan 8.180 nan 0.000 0.539 118 N N 4.435 122.364 118.700 -1.284 0.000 2.518 118 N HA 0.325 5.065 4.740 0.000 0.000 0.254 118 N C 0.526 175.098 175.510 -1.563 0.000 0.979 118 N CA 0.045 52.443 53.050 -1.087 0.000 0.930 118 N CB 1.627 39.760 38.487 -0.590 0.000 1.152 118 N HN 0.549 nan 8.380 nan 0.000 0.505 119 A N 3.357 125.596 122.820 -0.969 0.000 2.015 119 A HA -0.045 4.275 4.320 0.000 0.000 0.219 119 A C 2.056 179.483 177.584 -0.261 0.000 1.163 119 A CA 1.591 53.418 52.037 -0.350 0.000 0.646 119 A CB -0.335 18.721 19.000 0.092 0.000 0.806 119 A HN 0.740 nan 8.150 nan 0.000 0.448 120 A N -0.319 122.335 122.820 -0.277 0.000 1.930 120 A HA -0.123 4.197 4.320 0.000 0.000 0.217 120 A C 1.836 179.307 177.584 -0.188 0.000 1.175 120 A CA 1.568 53.497 52.037 -0.179 0.000 0.627 120 A CB -0.287 18.623 19.000 -0.150 0.000 0.815 120 A HN 0.588 nan 8.150 nan 0.000 0.443 121 E N -1.622 118.410 120.200 -0.281 0.000 2.481 121 E HA 0.037 4.388 4.350 0.000 0.000 0.198 121 E C -0.114 176.340 176.600 -0.244 0.000 1.027 121 E CA -0.020 56.243 56.400 -0.229 0.000 0.900 121 E CB 0.204 29.774 29.700 -0.217 0.000 0.993 121 E HN 0.523 nan 8.360 nan 0.000 0.482 122 N N 1.734 120.222 118.700 -0.353 0.000 2.735 122 N HA -0.181 4.560 4.740 0.000 0.000 0.248 122 N C -1.444 173.926 175.510 -0.233 0.000 1.083 122 N CA 0.997 53.917 53.050 -0.216 0.000 0.703 122 N CB -0.751 37.748 38.487 0.020 0.000 1.005 122 N HN 0.092 nan 8.380 nan 0.000 0.550 123 K N -0.276 119.725 120.400 -0.665 0.000 2.527 123 K HA 0.331 4.651 4.320 0.000 0.000 0.260 123 K C -0.827 175.500 176.600 -0.455 0.000 0.937 123 K CA -0.640 55.470 56.287 -0.295 0.000 0.826 123 K CB 1.016 33.443 32.500 -0.122 0.000 1.359 123 K HN -0.030 nan 8.250 nan 0.000 0.434 124 F N 1.751 121.811 119.950 0.183 0.000 2.410 124 F HA 0.298 4.825 4.527 0.000 0.000 0.348 124 F C 0.201 176.105 175.800 0.173 0.000 1.106 124 F CA -0.244 57.887 58.000 0.219 0.000 1.163 124 F CB 0.887 40.069 39.000 0.304 0.000 1.129 124 F HN 0.109 nan 8.300 nan 0.000 0.516 125 K N 2.543 123.102 120.400 0.266 0.000 2.463 125 K HA 0.341 4.661 4.320 0.000 0.000 0.255 125 K C -1.232 175.484 176.600 0.193 0.000 0.942 125 K CA -0.400 55.992 56.287 0.175 0.000 0.814 125 K CB 1.713 34.238 32.500 0.041 0.000 1.122 125 K HN 0.629 nan 8.250 nan 0.000 0.425 126 c N 5.754 124.479 118.600 0.207 0.000 2.627 126 c HA 0.189 4.759 4.570 0.000 0.000 0.404 126 c C -0.894 173.247 174.090 0.086 0.000 1.340 126 c CA -1.415 55.019 56.329 0.174 0.000 1.758 126 c CB 0.011 42.647 42.510 0.210 0.000 2.501 126 c HN 0.731 nan 8.230 nan 0.000 0.588 127 P HA 0.049 nan 4.420 nan 0.000 0.240 127 P C 1.336 178.603 177.300 -0.054 0.000 1.190 127 P CA 0.822 63.927 63.100 0.009 0.000 0.781 127 P CB -0.076 31.635 31.700 0.018 0.000 0.931 128 c N -0.620 117.935 118.600 -0.075 0.000 2.462 128 c HA -0.062 4.508 4.570 0.000 0.000 0.278 128 c C 1.834 175.558 174.090 -0.609 0.000 1.253 128 c CA 1.227 57.380 56.329 -0.294 0.000 1.713 128 c CB -1.897 40.513 42.510 -0.168 0.000 2.049 128 c HN 0.391 nan 8.230 nan 0.000 0.477 129 H N -1.823 117.261 119.070 0.023 0.000 3.182 129 H HA 0.364 4.920 4.556 0.000 0.000 0.254 129 H C 0.993 176.280 175.328 -0.068 0.000 1.197 129 H CA 0.560 56.589 56.048 -0.032 0.000 1.061 129 H CB -0.082 29.634 29.762 -0.077 0.000 1.722 129 H HN 0.395 nan 8.280 nan 0.000 0.662 130 G N 1.896 110.711 108.800 0.024 0.000 2.368 130 G HA2 -0.252 3.708 3.960 0.000 0.000 0.290 130 G HA3 -0.252 3.708 3.960 0.000 0.000 0.290 130 G C -0.009 174.870 174.900 -0.035 0.000 1.098 130 G CA 0.285 45.383 45.100 -0.005 0.000 1.073 130 G HN 0.610 nan 8.290 nan 0.000 0.511 131 S N -0.523 115.159 115.700 -0.029 0.000 2.501 131 S HA 0.836 5.306 4.470 0.000 0.000 0.301 131 S C -0.186 174.337 174.600 -0.128 0.000 1.096 131 S CA -0.189 57.940 58.200 -0.118 0.000 1.063 131 S CB 2.180 65.284 63.200 -0.159 0.000 1.042 131 S HN 1.013 nan 8.310 nan 0.000 0.494 132 Q N 1.262 120.905 119.800 -0.261 0.000 2.399 132 Q HA 0.672 5.012 4.340 0.000 0.000 0.276 132 Q C -1.700 174.087 176.000 -0.355 0.000 1.098 132 Q CA -0.930 54.780 55.803 -0.155 0.000 0.827 132 Q CB 1.242 29.948 28.738 -0.052 0.000 1.386 132 Q HN 0.761 nan 8.270 nan 0.000 0.443 133 Y N -0.687 119.710 120.300 0.161 0.000 2.634 133 Y HA 0.348 4.898 4.550 0.000 0.000 0.340 133 Y C -0.230 175.835 175.900 0.276 0.000 1.058 133 Y CA -1.036 57.184 58.100 0.200 0.000 1.081 133 Y CB 1.419 40.008 38.460 0.216 0.000 1.295 133 Y HN 0.603 nan 8.280 nan 0.000 0.487 134 D N -0.239 120.414 120.400 0.422 0.000 2.414 134 D HA 0.271 4.911 4.640 0.000 0.000 0.251 134 D C 0.944 177.533 176.300 0.482 0.000 1.252 134 D CA 0.433 54.635 54.000 0.337 0.000 0.999 134 D CB 0.902 41.828 40.800 0.211 0.000 1.093 134 D HN 0.693 nan 8.370 nan 0.000 0.515 135 A N -0.350 122.688 122.820 0.363 0.000 2.019 135 A HA -0.143 4.178 4.320 0.000 0.000 0.219 135 A C 1.898 179.664 177.584 0.305 0.000 1.164 135 A CA 2.350 54.565 52.037 0.296 0.000 0.644 135 A CB -0.731 18.402 19.000 0.223 0.000 0.805 135 A HN 0.653 nan 8.150 nan 0.000 0.449 136 T N -4.963 109.772 114.554 0.301 0.000 2.901 136 T HA 0.410 4.760 4.350 0.000 0.000 0.252 136 T C 1.367 176.179 174.700 0.187 0.000 1.035 136 T CA 1.427 63.694 62.100 0.279 0.000 1.142 136 T CB 0.005 68.946 68.868 0.121 0.000 0.869 136 T HN 1.457 nan 8.240 nan 0.000 0.442 137 G N 0.792 109.697 108.800 0.174 0.000 2.407 137 G HA2 -0.029 3.931 3.960 0.000 0.000 0.210 137 G HA3 -0.029 3.931 3.960 0.000 0.000 0.210 137 G C -0.225 174.787 174.900 0.186 0.000 1.015 137 G CA -0.293 44.871 45.100 0.107 0.000 0.807 137 G HN 0.685 nan 8.290 nan 0.000 0.539 138 K N 1.588 122.084 120.400 0.161 0.000 2.249 138 K HA 0.539 4.859 4.320 0.000 0.000 0.280 138 K C 1.107 177.800 176.600 0.155 0.000 1.033 138 K CA -0.358 56.002 56.287 0.123 0.000 0.946 138 K CB 1.082 33.593 32.500 0.019 0.000 1.005 138 K HN 0.263 nan 8.250 nan 0.000 0.469 139 V N 2.920 122.870 119.914 0.059 0.000 2.599 139 V HA 0.001 4.121 4.120 0.000 0.000 0.300 139 V C 0.920 176.940 176.094 -0.123 0.000 1.034 139 V CA -0.240 61.950 62.300 -0.183 0.000 1.115 139 V CB 0.915 32.604 31.823 -0.224 0.000 0.934 139 V HN 0.661 nan 8.190 nan 0.000 0.485 140 V N 2.708 122.527 119.914 -0.158 0.000 3.455 140 V HA 0.380 4.500 4.120 0.000 0.000 0.250 140 V C 0.864 176.890 176.094 -0.114 0.000 1.230 140 V CA 0.640 62.883 62.300 -0.095 0.000 1.105 140 V CB -0.219 31.572 31.823 -0.053 0.000 0.850 140 V HN 0.991 nan 8.190 nan 0.000 0.461 141 R N -1.301 119.098 120.500 -0.168 0.000 3.217 141 R HA 0.525 4.865 4.340 0.000 0.000 0.261 141 R C -0.299 175.885 176.300 -0.194 0.000 1.028 141 R CA 0.124 56.134 56.100 -0.149 0.000 0.895 141 R CB 1.076 31.311 30.300 -0.107 0.000 1.487 141 R HN 0.519 nan 8.270 nan 0.000 0.419 142 G N 0.621 109.330 108.800 -0.152 0.000 2.846 142 G HA2 -0.168 3.792 3.960 0.000 0.000 0.660 142 G HA3 -0.168 3.792 3.960 0.000 0.000 0.660 142 G C -1.798 172.990 174.900 -0.186 0.000 1.464 142 G CA -0.195 44.809 45.100 -0.160 0.000 0.891 142 G HN 0.433 nan 8.290 nan 0.000 0.552 143 P HA 0.210 nan 4.420 nan 0.000 0.226 143 P C 1.059 178.233 177.300 -0.210 0.000 1.153 143 P CA 1.416 64.332 63.100 -0.307 0.000 0.777 143 P CB -0.079 31.238 31.700 -0.638 0.000 0.794 144 A N 1.758 124.477 122.820 -0.168 0.000 2.522 144 A HA 0.216 4.536 4.320 0.000 0.000 0.256 144 A C -1.212 176.334 177.584 -0.065 0.000 1.086 144 A CA -0.730 51.298 52.037 -0.014 0.000 0.763 144 A CB -0.482 18.544 19.000 0.043 0.000 1.024 144 A HN 0.101 nan 8.150 nan 0.000 0.502 145 P HA -0.018 nan 4.420 nan 0.000 0.203 145 P C 0.476 177.672 177.300 -0.174 0.000 1.202 145 P CA 0.758 63.791 63.100 -0.112 0.000 0.917 145 P CB 0.070 31.697 31.700 -0.121 0.000 0.750 146 K N -0.322 119.886 120.400 -0.320 0.000 2.140 146 K HA 0.358 4.678 4.320 0.000 0.000 0.237 146 K C 0.354 176.831 176.600 -0.204 0.000 1.045 146 K CA -0.041 55.973 56.287 -0.455 0.000 0.896 146 K CB -0.165 31.622 32.500 -1.189 0.000 1.122 146 K HN -0.057 nan 8.250 nan 0.000 0.503 147 S N 0.149 115.800 115.700 -0.082 0.000 2.646 147 S HA 0.379 4.849 4.470 0.000 0.000 0.276 147 S C -0.306 174.410 174.600 0.193 0.000 1.222 147 S CA -0.789 57.518 58.200 0.179 0.000 1.014 147 S CB 0.424 63.720 63.200 0.160 0.000 0.991 147 S HN 0.317 nan 8.310 nan 0.000 0.533 148 L N 2.121 123.330 121.223 -0.024 0.000 2.525 148 L HA 0.158 4.499 4.340 0.000 0.000 0.278 148 L C 0.902 177.597 176.870 -0.292 0.000 1.218 148 L CA -0.470 54.223 54.840 -0.244 0.000 0.878 148 L CB -0.075 41.642 42.059 -0.571 0.000 1.127 148 L HN 0.737 nan 8.230 nan 0.000 0.492 149 A N 5.259 127.787 122.820 -0.486 0.000 2.425 149 A HA 0.550 4.870 4.320 0.000 0.000 0.242 149 A C -0.331 176.696 177.584 -0.928 0.000 1.077 149 A CA -0.113 51.183 52.037 -1.234 0.000 0.781 149 A CB 0.206 18.391 19.000 -1.358 0.000 1.020 149 A HN 0.638 nan 8.150 nan 0.000 0.494 150 L N 1.384 121.970 121.223 -1.061 0.000 2.381 150 L HA 0.626 4.966 4.340 0.000 0.000 0.268 150 L C 0.324 177.117 176.870 -0.127 0.000 0.997 150 L CA -0.384 54.175 54.840 -0.468 0.000 0.818 150 L CB 2.405 44.081 42.059 -0.637 0.000 1.310 150 L HN 0.904 nan 8.230 nan 0.000 0.416 151 S N -1.007 114.680 115.700 -0.022 0.000 2.704 151 S HA 0.591 5.061 4.470 0.000 0.000 0.296 151 S C -0.911 173.830 174.600 0.234 0.000 1.138 151 S CA -1.027 57.265 58.200 0.154 0.000 0.875 151 S CB 1.602 64.851 63.200 0.081 0.000 1.151 151 S HN 0.481 nan 8.310 nan 0.000 0.500 152 H N 0.465 119.780 119.070 0.409 0.000 2.548 152 H HA 0.621 5.177 4.556 0.000 0.000 0.331 152 H C -0.265 175.159 175.328 0.160 0.000 1.093 152 H CA -0.078 56.159 56.048 0.315 0.000 1.367 152 H CB 1.438 31.309 29.762 0.181 0.000 1.455 152 H HN 0.877 nan 8.280 nan 0.000 0.519 153 A N 4.390 127.352 122.820 0.237 0.000 2.709 153 A HA 0.321 4.641 4.320 0.000 0.000 0.332 153 A C -0.197 177.420 177.584 0.056 0.000 1.241 153 A CA -0.790 51.300 52.037 0.089 0.000 0.782 153 A CB 0.115 19.119 19.000 0.008 0.000 1.109 153 A HN 0.591 nan 8.150 nan 0.000 0.472 154 K N 0.973 121.402 120.400 0.048 0.000 2.182 154 K HA 0.545 4.865 4.320 0.000 0.000 0.262 154 K C -0.523 176.072 176.600 -0.009 0.000 0.957 154 K CA -0.460 55.838 56.287 0.018 0.000 0.842 154 K CB 1.818 34.327 32.500 0.014 0.000 1.099 154 K HN 0.450 nan 8.250 nan 0.000 0.438 155 T N 2.649 117.193 114.554 -0.017 0.000 2.794 155 T HA 0.160 4.510 4.350 0.000 0.000 0.296 155 T C -0.404 174.286 174.700 -0.016 0.000 0.949 155 T CA -0.309 61.777 62.100 -0.024 0.000 1.101 155 T CB 0.316 69.170 68.868 -0.024 0.000 0.905 155 T HN 0.457 nan 8.240 nan 0.000 0.516 156 E N 3.304 123.494 120.200 -0.017 0.000 2.263 156 E HA 0.399 4.749 4.350 0.000 0.000 0.268 156 E C -0.267 176.326 176.600 -0.012 0.000 0.884 156 E CA -0.846 55.546 56.400 -0.013 0.000 0.766 156 E CB 1.272 30.964 29.700 -0.013 0.000 1.196 156 E HN 0.633 nan 8.360 nan 0.000 0.416 157 N N 1.365 120.060 118.700 -0.008 0.000 1.476 157 N HA -0.266 4.474 4.740 0.000 0.000 0.130 157 N C -0.021 175.487 175.510 -0.003 0.000 0.863 157 N CA 1.663 54.710 53.050 -0.005 0.000 0.896 157 N CB -0.735 37.749 38.487 -0.005 0.000 1.018 157 N HN 0.774 nan 8.380 nan 0.000 0.624 158 D N 0.002 120.402 120.400 -0.000 0.000 2.342 158 D HA 0.226 4.866 4.640 0.000 0.000 0.221 158 D C -0.306 175.993 176.300 -0.001 0.000 1.101 158 D CA 0.385 54.388 54.000 0.004 0.000 0.837 158 D CB 0.174 40.981 40.800 0.013 0.000 0.938 158 D HN 0.362 nan 8.370 nan 0.000 0.508 159 K N 0.165 120.558 120.400 -0.012 0.000 2.281 159 K HA 0.531 4.851 4.320 0.000 0.000 0.242 159 K C -0.578 175.997 176.600 -0.042 0.000 0.971 159 K CA -1.024 55.249 56.287 -0.025 0.000 0.834 159 K CB 2.419 34.908 32.500 -0.018 0.000 1.181 159 K HN -0.017 nan 8.250 nan 0.000 0.435 160 I N 2.011 122.540 120.570 -0.067 0.000 2.325 160 I HA 0.167 4.337 4.170 0.000 0.000 0.291 160 I C -0.410 175.675 176.117 -0.054 0.000 1.019 160 I CA -0.905 60.346 61.300 -0.082 0.000 1.302 160 I CB 1.152 39.062 38.000 -0.150 0.000 1.401 160 I HN 0.101 nan 8.210 nan 0.000 0.485 161 V N 7.636 127.531 119.914 -0.032 0.000 2.472 161 V HA 0.469 4.589 4.120 0.000 0.000 0.290 161 V C 0.003 176.102 176.094 0.008 0.000 1.037 161 V CA -0.587 61.705 62.300 -0.013 0.000 0.908 161 V CB 1.671 33.490 31.823 -0.007 0.000 0.985 161 V HN 0.477 nan 8.190 nan 0.000 0.454 162 L N 4.684 125.918 121.223 0.018 0.000 2.362 162 L HA 0.784 5.124 4.340 0.000 0.000 0.275 162 L C 0.130 177.048 176.870 0.081 0.000 0.998 162 L CA -0.246 54.626 54.840 0.053 0.000 0.820 162 L CB 2.359 44.431 42.059 0.023 0.000 1.270 162 L HN 0.842 nan 8.230 nan 0.000 0.415 163 T N -1.853 112.793 114.554 0.154 0.000 2.916 163 T HA 0.585 4.935 4.350 0.000 0.000 0.292 163 T C -0.159 174.709 174.700 0.279 0.000 1.064 163 T CA -0.885 61.323 62.100 0.180 0.000 1.011 163 T CB 1.713 70.668 68.868 0.145 0.000 1.152 163 T HN 0.501 nan 8.240 nan 0.000 0.510 164 S N 0.815 116.663 115.700 0.248 0.000 2.580 164 S HA 0.260 4.730 4.470 0.000 0.000 0.274 164 S C -0.336 174.479 174.600 0.359 0.000 1.329 164 S CA -1.007 57.362 58.200 0.283 0.000 1.036 164 S CB 0.354 63.676 63.200 0.204 0.000 0.919 164 S HN 0.772 nan 8.310 nan 0.000 0.515 165 W N 3.423 124.804 121.300 0.134 0.000 2.585 165 W HA 0.117 4.777 4.660 0.000 0.000 0.337 165 W C 0.088 176.587 176.519 -0.033 0.000 1.226 165 W CA -0.307 57.038 57.345 -0.000 0.000 1.463 165 W CB 0.292 29.831 29.460 0.131 0.000 1.458 165 W HN 0.865 nan 8.180 nan 0.000 0.458 166 T N 3.083 117.594 114.554 -0.072 0.000 2.735 166 T HA -0.154 4.196 4.350 0.000 0.000 0.256 166 T C 1.024 175.601 174.700 -0.205 0.000 1.042 166 T CA 0.852 62.874 62.100 -0.130 0.000 1.147 166 T CB -0.024 68.785 68.868 -0.098 0.000 0.865 166 T HN 0.466 nan 8.240 nan 0.000 0.421 167 E N 2.941 122.950 120.200 -0.318 0.000 2.416 167 E HA 0.060 4.410 4.350 0.000 0.000 0.254 167 E C 0.149 176.710 176.600 -0.064 0.000 1.241 167 E CA -0.220 56.048 56.400 -0.219 0.000 0.969 167 E CB -0.177 29.378 29.700 -0.243 0.000 0.999 167 E HN 0.365 nan 8.360 nan 0.000 0.481 168 T N -0.823 113.751 114.554 0.034 0.000 2.903 168 T HA 0.017 4.367 4.350 0.000 0.000 0.314 168 T C 0.215 175.118 174.700 0.338 0.000 1.078 168 T CA -0.580 61.593 62.100 0.123 0.000 1.114 168 T CB 0.319 69.237 68.868 0.083 0.000 0.987 168 T HN 0.345 nan 8.240 nan 0.000 0.548 169 D N 1.625 122.179 120.400 0.256 0.000 2.425 169 D HA 0.085 4.725 4.640 0.000 0.000 0.247 169 D C 0.966 177.393 176.300 0.212 0.000 1.147 169 D CA -0.158 53.990 54.000 0.248 0.000 0.879 169 D CB 0.495 41.354 40.800 0.098 0.000 1.179 169 D HN 0.718 nan 8.370 nan 0.000 0.456 170 F N 1.990 122.030 119.950 0.150 0.000 2.802 170 F HA 0.170 4.697 4.527 0.000 0.000 0.300 170 F C 1.671 177.497 175.800 0.042 0.000 1.168 170 F CA -0.048 58.011 58.000 0.097 0.000 1.433 170 F CB 0.112 39.171 39.000 0.097 0.000 1.115 170 F HN 0.086 nan 8.300 nan 0.000 0.582 171 R N -0.012 120.180 120.500 -0.513 0.000 2.369 171 R HA 0.220 4.560 4.340 0.000 0.000 0.210 171 R C 1.358 177.563 176.300 -0.159 0.000 0.881 171 R CA 1.143 56.986 56.100 -0.429 0.000 1.031 171 R CB -0.590 29.316 30.300 -0.656 0.000 1.184 171 R HN 0.194 nan 8.270 nan 0.000 0.581 172 T N -1.772 112.732 114.554 -0.082 0.000 3.021 172 T HA 0.328 4.678 4.350 0.000 0.000 0.245 172 T C 1.192 175.902 174.700 0.016 0.000 1.028 172 T CA 0.859 62.955 62.100 -0.007 0.000 1.139 172 T CB 0.423 69.316 68.868 0.041 0.000 0.884 172 T HN 0.371 nan 8.240 nan 0.000 0.457 173 G N 1.305 110.127 108.800 0.037 0.000 2.611 173 G HA2 -0.171 3.789 3.960 0.000 0.000 0.208 173 G HA3 -0.171 3.789 3.960 0.000 0.000 0.208 173 G C -0.063 174.871 174.900 0.058 0.000 1.201 173 G CA -0.302 44.831 45.100 0.055 0.000 0.739 173 G HN 0.508 nan 8.290 nan 0.000 0.528 174 E N 1.421 121.649 120.200 0.048 0.000 2.222 174 E HA 0.490 4.840 4.350 0.000 0.000 0.272 174 E C -0.281 176.342 176.600 0.039 0.000 0.982 174 E CA -0.667 55.757 56.400 0.040 0.000 0.842 174 E CB 1.200 30.919 29.700 0.032 0.000 1.144 174 E HN 0.475 nan 8.360 nan 0.000 0.397 175 E N 2.498 122.708 120.200 0.016 0.000 2.760 175 E HA -0.086 4.264 4.350 0.000 0.000 0.268 175 E C -2.138 174.434 176.600 -0.046 0.000 0.935 175 E CA -0.575 55.811 56.400 -0.024 0.000 0.960 175 E CB -0.230 29.447 29.700 -0.038 0.000 0.931 175 E HN 0.171 nan 8.360 nan 0.000 0.483 176 P HA -0.141 nan 4.420 nan 0.000 0.269 176 P C 0.466 177.672 177.300 -0.157 0.000 1.217 176 P CA -0.096 62.796 63.100 -0.348 0.000 0.783 176 P CB 0.258 31.222 31.700 -1.226 0.000 0.898 177 W N 0.780 122.062 121.300 -0.031 0.000 2.576 177 W HA 0.032 4.692 4.660 0.000 0.000 0.270 177 W C 1.031 177.639 176.519 0.148 0.000 1.255 177 W CA 0.412 57.814 57.345 0.096 0.000 1.314 177 W CB -1.441 28.130 29.460 0.184 0.000 1.101 177 W HN 0.586 nan 8.180 nan 0.000 0.595 178 W N 3.691 124.567 121.300 -0.707 0.000 3.177 178 W HA 0.366 5.026 4.660 0.000 0.000 0.309 178 W C 1.342 177.692 176.519 -0.283 0.000 1.224 178 W CA 0.037 56.997 57.345 -0.641 0.000 1.718 178 W CB -1.096 27.736 29.460 -1.046 0.000 1.078 178 W HN -0.127 nan 8.180 nan 0.000 0.618 179 S N 0.000 115.162 115.700 -0.897 0.000 2.498 179 S HA 0.000 4.470 4.470 0.000 0.000 0.327 179 S CA 0.000 57.776 58.200 -0.706 0.000 1.107 179 S CB 0.000 62.938 63.200 -0.437 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517