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 3ohd_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.288 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 K N 2.125 122.508 120.400 -0.028 0.000 2.255 3 K HA 0.026 4.346 4.320 0.000 0.000 0.269 3 K C 0.627 177.211 176.600 -0.026 0.000 1.158 3 K CA -0.033 56.228 56.287 -0.043 0.000 1.155 3 K CB 0.264 32.732 32.500 -0.053 0.000 0.889 3 K HN 0.293 nan 8.250 nan 0.000 0.440 4 K N 1.724 122.116 120.400 -0.013 0.000 2.619 4 K HA -0.124 4.196 4.320 0.000 0.000 0.278 4 K C -0.577 176.047 176.600 0.039 0.000 0.969 4 K CA 0.513 56.814 56.287 0.024 0.000 1.042 4 K CB 0.389 32.929 32.500 0.067 0.000 0.845 4 K HN 0.240 nan 8.250 nan 0.000 0.497 5 V N 5.330 125.260 119.914 0.027 0.000 2.914 5 V HA 0.590 4.710 4.120 0.000 0.000 0.314 5 V C -0.506 175.570 176.094 -0.031 0.000 1.084 5 V CA -0.931 61.377 62.300 0.013 0.000 0.963 5 V CB 1.695 33.518 31.823 -0.000 0.000 1.025 5 V HN 0.686 nan 8.190 nan 0.000 0.432 6 L N 1.862 123.035 121.223 -0.083 0.000 2.415 6 L HA 0.709 5.049 4.340 0.000 0.000 0.256 6 L C -0.777 176.016 176.870 -0.128 0.000 1.010 6 L CA -0.552 54.198 54.840 -0.150 0.000 0.826 6 L CB 2.914 44.770 42.059 -0.338 0.000 1.405 6 L HN 0.530 nan 8.230 nan 0.000 0.410 7 T N 0.502 114.994 114.554 -0.104 0.000 2.841 7 T HA 0.768 5.118 4.350 0.000 0.000 0.285 7 T C -0.168 174.488 174.700 -0.073 0.000 0.991 7 T CA -0.622 61.433 62.100 -0.075 0.000 0.966 7 T CB 1.903 70.748 68.868 -0.039 0.000 0.962 7 T HN 0.887 nan 8.240 nan 0.000 0.438 8 G N 1.041 109.796 108.800 -0.075 0.000 2.608 8 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 8 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 8 G C -1.389 173.477 174.900 -0.057 0.000 1.425 8 G CA -0.644 44.418 45.100 -0.063 0.000 0.787 8 G HN 0.683 nan 8.290 nan 0.000 0.484 9 V N 0.003 119.885 119.914 -0.053 0.000 2.686 9 V HA 0.412 4.532 4.120 0.000 0.000 0.295 9 V C 0.536 176.588 176.094 -0.070 0.000 1.057 9 V CA -0.717 61.554 62.300 -0.048 0.000 1.012 9 V CB 1.609 33.408 31.823 -0.041 0.000 1.006 9 V HN 0.530 nan 8.190 nan 0.000 0.477 10 V N 5.003 124.889 119.914 -0.047 0.000 2.387 10 V HA 0.065 4.185 4.120 0.000 0.000 0.260 10 V C 0.904 176.962 176.094 -0.060 0.000 1.054 10 V CA 0.330 62.600 62.300 -0.050 0.000 0.967 10 V CB 1.057 32.877 31.823 -0.005 0.000 1.036 10 V HN 0.840 nan 8.190 nan 0.000 0.481 11 V N 1.694 121.535 119.914 -0.121 0.000 3.542 11 V HA 0.466 4.586 4.120 0.000 0.000 0.296 11 V C 0.530 176.583 176.094 -0.068 0.000 1.364 11 V CA 0.307 62.519 62.300 -0.148 0.000 1.118 11 V CB 0.437 31.985 31.823 -0.457 0.000 0.972 11 V HN 0.674 nan 8.190 nan 0.000 0.430 12 S N 1.560 117.236 115.700 -0.040 0.000 2.605 12 S HA 0.345 4.815 4.470 0.000 0.000 0.279 12 S C -0.615 173.989 174.600 0.007 0.000 1.166 12 S CA 0.076 58.278 58.200 0.004 0.000 0.975 12 S CB 1.515 64.723 63.200 0.013 0.000 1.111 12 S HN 0.719 nan 8.310 nan 0.000 0.465 13 D N 3.200 123.612 120.400 0.018 0.000 2.535 13 D HA 0.158 4.798 4.640 0.000 0.000 0.229 13 D C 0.069 176.381 176.300 0.019 0.000 1.238 13 D CA -0.407 53.605 54.000 0.020 0.000 0.824 13 D CB 0.255 41.071 40.800 0.026 0.000 1.045 13 D HN 0.390 nan 8.370 nan 0.000 0.500 14 K N 0.616 121.028 120.400 0.021 0.000 2.708 14 K HA 0.295 4.615 4.320 0.000 0.000 0.219 14 K C 0.101 176.712 176.600 0.018 0.000 1.068 14 K CA -0.022 56.277 56.287 0.020 0.000 1.212 14 K CB 0.401 32.916 32.500 0.025 0.000 0.978 14 K HN 0.186 nan 8.250 nan 0.000 0.475 15 M N 0.242 119.851 119.600 0.014 0.000 2.716 15 M HA 0.207 4.687 4.480 0.000 0.000 0.307 15 M C -0.554 175.749 176.300 0.005 0.000 1.223 15 M CA -0.714 54.593 55.300 0.012 0.000 0.871 15 M CB 2.342 34.950 32.600 0.014 0.000 1.739 15 M HN -0.042 nan 8.290 nan 0.000 0.475 16 Q N 2.012 121.815 119.800 0.004 0.000 2.324 16 Q HA 0.146 4.486 4.340 0.000 0.000 0.257 16 Q C -0.731 175.256 176.000 -0.021 0.000 1.080 16 Q CA 0.207 56.009 55.803 -0.003 0.000 0.907 16 Q CB 0.074 28.815 28.738 0.004 0.000 1.274 16 Q HN 0.479 nan 8.270 nan 0.000 0.434 17 K N 0.538 120.913 120.400 -0.042 0.000 3.167 17 K HA -0.142 4.178 4.320 0.000 0.000 0.272 17 K C -0.953 175.568 176.600 -0.132 0.000 1.137 17 K CA 0.621 56.844 56.287 -0.107 0.000 0.800 17 K CB -1.801 30.609 32.500 -0.150 0.000 1.253 17 K HN 0.632 nan 8.250 nan 0.000 0.497 18 T N -0.594 113.927 114.554 -0.055 0.000 3.012 18 T HA 0.526 4.876 4.350 0.000 0.000 0.330 18 T C -0.752 173.944 174.700 -0.007 0.000 1.321 18 T CA -0.553 61.530 62.100 -0.029 0.000 1.067 18 T CB 2.444 71.315 68.868 0.005 0.000 1.235 18 T HN 0.286 nan 8.240 nan 0.000 0.479 19 V N -0.675 119.234 119.914 -0.008 0.000 2.709 19 V HA 0.776 4.896 4.120 0.000 0.000 0.308 19 V C -0.222 175.860 176.094 -0.020 0.000 1.062 19 V CA -0.769 61.523 62.300 -0.013 0.000 0.901 19 V CB 1.765 33.575 31.823 -0.023 0.000 1.003 19 V HN 0.858 nan 8.190 nan 0.000 0.425 20 T N 4.491 119.028 114.554 -0.028 0.000 2.727 20 T HA 0.428 4.778 4.350 0.000 0.000 0.295 20 T C 0.013 174.665 174.700 -0.080 0.000 0.915 20 T CA 0.052 62.123 62.100 -0.048 0.000 1.066 20 T CB 0.608 69.436 68.868 -0.066 0.000 0.891 20 T HN 0.693 nan 8.240 nan 0.000 0.516 21 V N 5.827 125.704 119.914 -0.062 0.000 2.364 21 V HA 0.308 4.428 4.120 0.000 0.000 0.272 21 V C 0.138 176.194 176.094 -0.064 0.000 1.036 21 V CA -0.938 61.315 62.300 -0.079 0.000 0.880 21 V CB 1.120 32.886 31.823 -0.096 0.000 0.991 21 V HN 0.616 nan 8.190 nan 0.000 0.460 22 L N 7.646 128.799 121.223 -0.116 0.000 2.349 22 L HA 0.655 4.995 4.340 0.000 0.000 0.275 22 L C -0.315 176.531 176.870 -0.040 0.000 1.115 22 L CA 0.364 55.141 54.840 -0.106 0.000 0.820 22 L CB 1.431 43.368 42.059 -0.204 0.000 1.135 22 L HN 0.462 nan 8.230 nan 0.000 0.445 23 V N 3.930 123.853 119.914 0.016 0.000 2.668 23 V HA 0.497 4.617 4.120 0.000 0.000 0.304 23 V C -0.537 175.586 176.094 0.048 0.000 1.071 23 V CA -0.835 61.477 62.300 0.021 0.000 0.894 23 V CB 1.523 33.361 31.823 0.024 0.000 1.008 23 V HN 0.788 nan 8.190 nan 0.000 0.425 24 E N 3.805 124.023 120.200 0.030 0.000 2.222 24 E HA 0.815 5.165 4.350 0.000 0.000 0.272 24 E C -0.380 176.255 176.600 0.058 0.000 0.982 24 E CA -0.890 55.539 56.400 0.048 0.000 0.842 24 E CB 2.193 31.913 29.700 0.034 0.000 1.144 24 E HN 0.788 nan 8.360 nan 0.000 0.397 25 R N 0.788 121.341 120.500 0.088 0.000 2.799 25 R HA 0.460 4.800 4.340 0.000 0.000 0.270 25 R C -1.077 175.308 176.300 0.142 0.000 1.010 25 R CA -0.917 55.253 56.100 0.116 0.000 0.916 25 R CB 1.412 31.799 30.300 0.145 0.000 1.228 25 R HN 0.448 nan 8.270 nan 0.000 0.469 26 Q N 0.922 120.817 119.800 0.159 0.000 2.458 26 Q HA 0.720 5.060 4.340 0.000 0.000 0.282 26 Q C -1.163 175.003 176.000 0.277 0.000 1.106 26 Q CA -1.043 54.822 55.803 0.102 0.000 0.814 26 Q CB 2.702 31.462 28.738 0.036 0.000 1.425 26 Q HN 0.640 nan 8.270 nan 0.000 0.437 27 F N -3.696 116.271 119.950 0.028 0.000 2.793 27 F HA 0.491 5.018 4.527 -0.000 0.000 0.316 27 F C -3.279 172.544 175.800 0.039 0.000 1.147 27 F CA -2.414 55.600 58.000 0.025 0.000 0.930 27 F CB 0.201 39.208 39.000 0.011 0.000 1.277 27 F HN 0.213 nan 8.300 nan 0.000 0.443 28 P HA 0.091 nan 4.420 nan 0.000 0.271 28 P C -0.799 176.644 177.300 0.238 0.000 1.216 28 P CA 0.236 63.420 63.100 0.141 0.000 0.771 28 P CB 0.312 32.095 31.700 0.138 0.000 0.864 29 H N 6.500 125.601 119.070 0.052 0.000 2.848 29 H HA 0.052 4.608 4.556 -0.000 0.000 0.317 29 H C -1.219 174.152 175.328 0.072 0.000 1.046 29 H CA -1.588 54.512 56.048 0.087 0.000 1.470 29 H CB 0.580 30.369 29.762 0.045 0.000 1.483 29 H HN 0.292 nan 8.280 nan 0.000 0.548 30 P HA -0.189 nan 4.420 nan 0.000 0.221 30 P C 1.003 178.306 177.300 0.004 0.000 1.141 30 P CA 0.909 63.976 63.100 -0.055 0.000 0.794 30 P CB 0.462 32.056 31.700 -0.176 0.000 0.764 31 L N -4.182 117.137 121.223 0.160 0.000 3.066 31 L HA 0.266 4.606 4.340 0.000 0.000 0.272 31 L C 1.309 178.093 176.870 -0.143 0.000 1.101 31 L CA 0.560 55.326 54.840 -0.124 0.000 1.022 31 L CB -0.116 41.670 42.059 -0.455 0.000 1.600 31 L HN -0.244 nan 8.230 nan 0.000 0.559 32 Y N -0.581 119.794 120.300 0.124 0.000 2.584 32 Y HA 0.534 5.084 4.550 -0.000 0.000 0.254 32 Y C 1.753 177.607 175.900 -0.075 0.000 1.177 32 Y CA -0.139 57.862 58.100 -0.166 0.000 1.216 32 Y CB 0.623 38.784 38.460 -0.498 0.000 1.172 32 Y HN 0.238 nan 8.280 nan 0.000 0.529 33 G N 1.681 110.587 108.800 0.176 0.000 4.610 33 G HA2 -0.455 3.505 3.960 0.000 0.000 0.323 33 G HA3 -0.455 3.505 3.960 0.000 0.000 0.323 33 G C 0.366 175.330 174.900 0.107 0.000 1.377 33 G CA 0.272 45.449 45.100 0.129 0.000 1.023 33 G HN 0.374 nan 8.290 nan 0.000 0.755 34 K N 1.069 121.504 120.400 0.059 0.000 2.435 34 K HA 0.037 4.357 4.320 0.000 0.000 0.249 34 K C 0.683 177.288 176.600 0.009 0.000 1.037 34 K CA 0.473 56.774 56.287 0.022 0.000 1.129 34 K CB -0.089 32.409 32.500 -0.003 0.000 0.737 34 K HN 0.728 nan 8.250 nan 0.000 0.462 35 V N 6.378 126.281 119.914 -0.019 0.000 2.872 35 V HA 0.063 4.183 4.120 0.000 0.000 0.307 35 V C 0.732 176.739 176.094 -0.145 0.000 1.072 35 V CA 0.379 62.633 62.300 -0.077 0.000 1.148 35 V CB 0.137 31.931 31.823 -0.048 0.000 0.954 35 V HN 0.686 nan 8.190 nan 0.000 0.490 36 I N 0.609 120.982 120.570 -0.328 0.000 2.608 36 I HA 0.648 4.818 4.170 0.000 0.000 0.295 36 I C -0.437 175.470 176.117 -0.350 0.000 1.049 36 I CA -1.099 60.007 61.300 -0.322 0.000 1.063 36 I CB 2.057 39.856 38.000 -0.334 0.000 1.248 36 I HN 0.409 nan 8.210 nan 0.000 0.424 37 K N 3.819 124.122 120.400 -0.161 0.000 2.118 37 K HA 0.654 4.974 4.320 0.000 0.000 0.264 37 K C -0.703 175.883 176.600 -0.023 0.000 1.000 37 K CA -0.742 55.502 56.287 -0.072 0.000 0.929 37 K CB 1.709 34.196 32.500 -0.021 0.000 1.021 37 K HN 0.582 nan 8.250 nan 0.000 0.463 38 R N 0.254 120.790 120.500 0.059 0.000 2.634 38 R HA 0.190 4.530 4.340 0.000 0.000 0.263 38 R C -1.612 174.758 176.300 0.117 0.000 1.060 38 R CA -0.267 55.902 56.100 0.116 0.000 0.898 38 R CB 1.640 32.077 30.300 0.228 0.000 1.253 38 R HN 0.868 nan 8.270 nan 0.000 0.461 39 S N 1.703 117.462 115.700 0.098 0.000 2.661 39 S HA 0.710 5.180 4.470 0.000 0.000 0.285 39 S C -1.174 173.465 174.600 0.065 0.000 1.138 39 S CA -0.913 57.339 58.200 0.087 0.000 0.855 39 S CB 2.372 65.615 63.200 0.073 0.000 1.136 39 S HN 0.583 nan 8.310 nan 0.000 0.484 40 K N -0.190 120.244 120.400 0.056 0.000 2.372 40 K HA 0.575 4.895 4.320 0.000 0.000 0.251 40 K C -1.560 175.006 176.600 -0.056 0.000 1.055 40 K CA -0.887 55.372 56.287 -0.046 0.000 0.879 40 K CB 1.643 34.041 32.500 -0.169 0.000 1.384 40 K HN 0.724 nan 8.250 nan 0.000 0.465 41 K N 1.397 121.680 120.400 -0.194 0.000 2.378 41 K HA 0.340 4.660 4.320 0.000 0.000 0.252 41 K C -1.652 174.769 176.600 -0.300 0.000 0.931 41 K CA -0.727 55.478 56.287 -0.137 0.000 0.794 41 K CB 1.555 33.992 32.500 -0.106 0.000 1.181 41 K HN 0.356 nan 8.250 nan 0.000 0.425 42 Y N 1.504 121.695 120.300 -0.181 0.000 2.409 42 Y HA 0.365 4.915 4.550 0.000 0.000 0.343 42 Y C -0.031 175.797 175.900 -0.119 0.000 0.973 42 Y CA -0.963 57.009 58.100 -0.213 0.000 1.064 42 Y CB 1.375 39.554 38.460 -0.469 0.000 1.207 42 Y HN 0.229 nan 8.280 nan 0.000 0.452 43 L N 3.458 124.734 121.223 0.088 0.000 2.276 43 L HA 0.713 5.053 4.340 0.000 0.000 0.286 43 L C -0.123 176.824 176.870 0.129 0.000 1.061 43 L CA -0.745 54.142 54.840 0.079 0.000 0.807 43 L CB 0.939 43.038 42.059 0.068 0.000 1.177 43 L HN 0.760 nan 8.230 nan 0.000 0.429 44 A N 2.392 125.262 122.820 0.083 0.000 2.330 44 A HA 0.406 4.726 4.320 0.000 0.000 0.313 44 A C -0.798 176.839 177.584 0.088 0.000 1.124 44 A CA -0.602 51.490 52.037 0.092 0.000 0.774 44 A CB 0.661 19.662 19.000 0.002 0.000 1.198 44 A HN 0.789 nan 8.150 nan 0.000 0.465 45 H N 1.201 120.294 119.070 0.037 0.000 2.848 45 H HA 0.353 4.909 4.556 -0.000 0.000 0.341 45 H C -0.784 174.561 175.328 0.028 0.000 1.060 45 H CA 1.316 57.384 56.048 0.033 0.000 1.444 45 H CB 0.771 30.553 29.762 0.035 0.000 1.446 45 H HN 0.546 nan 8.280 nan 0.000 0.583 46 D N 6.170 126.330 120.400 -0.400 0.000 2.714 46 D HA 0.143 4.783 4.640 0.000 0.000 0.264 46 D C -2.220 173.934 176.300 -0.243 0.000 1.231 46 D CA -1.766 52.141 54.000 -0.155 0.000 0.802 46 D CB 0.800 41.596 40.800 -0.006 0.000 1.319 46 D HN 0.400 nan 8.370 nan 0.000 0.528 47 P HA -0.019 nan 4.420 nan 0.000 0.234 47 P C 0.345 177.633 177.300 -0.020 0.000 1.167 47 P CA 0.682 63.706 63.100 -0.125 0.000 0.763 47 P CB 0.468 32.257 31.700 0.147 0.000 0.835 48 E N -0.310 119.893 120.200 0.005 0.000 2.548 48 E HA 0.064 4.414 4.350 0.000 0.000 0.206 48 E C -0.001 176.599 176.600 -0.001 0.000 1.005 48 E CA -0.334 56.071 56.400 0.008 0.000 0.951 48 E CB -0.028 29.680 29.700 0.014 0.000 1.035 48 E HN 0.156 nan 8.360 nan 0.000 0.470 49 E N 1.352 121.553 120.200 0.002 0.000 2.282 49 E HA -0.300 4.050 4.350 0.000 0.000 0.228 49 E C 0.901 177.509 176.600 0.012 0.000 1.314 49 E CA 0.858 57.267 56.400 0.016 0.000 0.716 49 E CB -0.656 29.044 29.700 -0.001 0.000 1.167 49 E HN 0.459 nan 8.360 nan 0.000 0.372 50 K N -1.240 119.157 120.400 -0.005 0.000 2.155 50 K HA -0.106 4.214 4.320 0.000 0.000 0.203 50 K C 0.521 177.007 176.600 -0.190 0.000 1.052 50 K CA 0.947 57.148 56.287 -0.142 0.000 0.948 50 K CB -0.089 32.249 32.500 -0.269 0.000 0.728 50 K HN 0.100 nan 8.250 nan 0.000 0.448 51 Y N 3.637 123.928 120.300 -0.015 0.000 2.393 51 Y HA 0.093 4.643 4.550 0.000 0.000 0.338 51 Y C 0.620 176.512 175.900 -0.013 0.000 1.029 51 Y CA -0.780 57.313 58.100 -0.012 0.000 1.239 51 Y CB 0.711 39.164 38.460 -0.011 0.000 1.170 51 Y HN 0.021 nan 8.280 nan 0.000 0.515 52 K N 2.705 123.167 120.400 0.103 0.000 2.267 52 K HA 0.484 4.804 4.320 0.000 0.000 0.236 52 K C -0.879 175.759 176.600 0.064 0.000 1.030 52 K CA -1.098 55.226 56.287 0.061 0.000 0.930 52 K CB 1.075 33.590 32.500 0.024 0.000 1.182 52 K HN 0.574 nan 8.250 nan 0.000 0.474 53 L N 0.277 121.524 121.223 0.040 0.000 2.410 53 L HA 0.275 4.615 4.340 0.000 0.000 0.273 53 L C 0.919 177.807 176.870 0.030 0.000 1.152 53 L CA 1.978 56.837 54.840 0.032 0.000 0.855 53 L CB 0.089 42.164 42.059 0.027 0.000 1.129 53 L HN 1.034 nan 8.230 nan 0.000 0.463 54 G N 2.215 111.030 108.800 0.025 0.000 2.176 54 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 54 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 54 G C -0.153 174.763 174.900 0.027 0.000 0.986 54 G CA 0.057 45.170 45.100 0.022 0.000 0.643 54 G HN 0.662 nan 8.290 nan 0.000 0.522 55 D N 0.762 121.187 120.400 0.042 0.000 2.264 55 D HA 0.468 5.108 4.640 0.000 0.000 0.250 55 D C 0.685 177.011 176.300 0.042 0.000 1.113 55 D CA -0.148 53.888 54.000 0.060 0.000 0.871 55 D CB 2.061 42.933 40.800 0.121 0.000 1.167 55 D HN 0.129 nan 8.370 nan 0.000 0.447 56 V N 2.540 122.475 119.914 0.035 0.000 2.583 56 V HA 0.371 4.491 4.120 0.000 0.000 0.287 56 V C 0.535 176.645 176.094 0.027 0.000 1.051 56 V CA -0.341 61.969 62.300 0.016 0.000 1.010 56 V CB 1.302 33.131 31.823 0.011 0.000 0.988 56 V HN 0.321 nan 8.190 nan 0.000 0.478 57 V N 2.728 122.637 119.914 -0.008 0.000 3.147 57 V HA 0.523 4.643 4.120 0.000 0.000 0.306 57 V C -0.669 175.392 176.094 -0.054 0.000 1.209 57 V CA -1.105 61.182 62.300 -0.021 0.000 1.023 57 V CB 2.158 33.921 31.823 -0.101 0.000 1.059 57 V HN 0.813 nan 8.190 nan 0.000 0.435 58 E N 1.949 122.122 120.200 -0.045 0.000 2.216 58 E HA 0.598 4.948 4.350 0.000 0.000 0.279 58 E C -1.233 175.319 176.600 -0.079 0.000 0.997 58 E CA -0.647 55.721 56.400 -0.053 0.000 0.817 58 E CB 1.820 31.509 29.700 -0.018 0.000 1.096 58 E HN 0.384 nan 8.360 nan 0.000 0.393 59 I N 2.728 123.249 120.570 -0.082 0.000 2.750 59 I HA 0.480 4.650 4.170 0.000 0.000 0.308 59 I C -0.019 176.127 176.117 0.048 0.000 1.016 59 I CA -0.834 60.440 61.300 -0.042 0.000 1.098 59 I CB 1.515 39.446 38.000 -0.114 0.000 1.279 59 I HN 0.559 nan 8.210 nan 0.000 0.454 60 I N 2.193 122.836 120.570 0.120 0.000 2.619 60 I HA 0.227 4.397 4.170 0.000 0.000 0.292 60 I C 0.128 176.234 176.117 -0.019 0.000 1.100 60 I CA -0.608 60.739 61.300 0.078 0.000 1.043 60 I CB 2.089 40.094 38.000 0.008 0.000 1.239 60 I HN 0.692 nan 8.210 nan 0.000 0.420 61 E N 5.162 125.258 120.200 -0.173 0.000 2.175 61 E HA 0.052 4.402 4.350 0.000 0.000 0.247 61 E C -0.884 175.492 176.600 -0.373 0.000 1.259 61 E CA 0.193 56.253 56.400 -0.567 0.000 0.969 61 E CB 0.341 29.846 29.700 -0.326 0.000 1.051 61 E HN 0.508 nan 8.360 nan 0.000 0.448 62 S N 3.501 118.966 115.700 -0.392 0.000 2.722 62 S HA 0.345 4.815 4.470 0.000 0.000 0.292 62 S C -0.128 174.350 174.600 -0.203 0.000 1.135 62 S CA -0.987 57.085 58.200 -0.214 0.000 1.003 62 S CB 1.358 64.479 63.200 -0.131 0.000 1.067 62 S HN 0.553 nan 8.310 nan 0.000 0.546 63 R N 1.375 121.792 120.500 -0.139 0.000 2.590 63 R HA 0.136 4.476 4.340 0.000 0.000 0.274 63 R C -2.814 173.423 176.300 -0.104 0.000 1.061 63 R CA -1.110 54.922 56.100 -0.113 0.000 1.081 63 R CB -0.472 29.775 30.300 -0.089 0.000 0.984 63 R HN 0.233 nan 8.270 nan 0.000 0.448 64 P HA -0.066 nan 4.420 nan 0.000 0.256 64 P C -0.128 177.143 177.300 -0.049 0.000 1.173 64 P CA 0.438 63.508 63.100 -0.050 0.000 0.768 64 P CB 0.204 31.883 31.700 -0.035 0.000 0.758 65 I N 1.309 121.858 120.570 -0.035 0.000 3.172 65 I HA 0.054 4.224 4.170 0.000 0.000 0.278 65 I C 1.158 177.281 176.117 0.009 0.000 1.174 65 I CA 0.852 62.125 61.300 -0.044 0.000 1.445 65 I CB -0.278 37.682 38.000 -0.065 0.000 1.175 65 I HN 0.369 nan 8.210 nan 0.000 0.447 66 S N -0.659 115.060 115.700 0.033 0.000 2.643 66 S HA 0.441 4.911 4.470 0.000 0.000 0.270 66 S C -0.580 174.042 174.600 0.037 0.000 1.166 66 S CA -1.029 57.193 58.200 0.038 0.000 0.815 66 S CB 1.176 64.409 63.200 0.055 0.000 1.139 66 S HN 0.083 nan 8.310 nan 0.000 0.472 67 K N 0.139 120.558 120.400 0.032 0.000 2.402 67 K HA 0.068 4.388 4.320 0.000 0.000 0.265 67 K C 0.841 177.467 176.600 0.042 0.000 0.978 67 K CA 0.813 57.118 56.287 0.030 0.000 0.913 67 K CB 0.042 32.556 32.500 0.023 0.000 0.954 67 K HN 0.882 nan 8.250 nan 0.000 0.511 68 R N 0.233 120.759 120.500 0.042 0.000 4.024 68 R HA -0.221 4.119 4.340 0.000 0.000 0.391 68 R C -0.980 175.370 176.300 0.084 0.000 1.157 68 R CA 2.310 58.438 56.100 0.047 0.000 1.215 68 R CB -1.336 28.983 30.300 0.031 0.000 1.738 68 R HN 0.592 nan 8.270 nan 0.000 0.566 69 K N -0.177 120.283 120.400 0.101 0.000 2.675 69 K HA 0.355 4.675 4.320 0.000 0.000 0.224 69 K C -0.691 175.994 176.600 0.141 0.000 1.003 69 K CA -0.695 55.676 56.287 0.140 0.000 1.034 69 K CB 0.651 33.219 32.500 0.113 0.000 1.218 69 K HN 0.091 nan 8.250 nan 0.000 0.507 70 R N 2.176 122.818 120.500 0.237 0.000 2.659 70 R HA 0.329 4.669 4.340 0.000 0.000 0.418 70 R C -1.374 174.836 176.300 -0.150 0.000 1.076 70 R CA -0.029 56.108 56.100 0.061 0.000 1.093 70 R CB 0.348 30.652 30.300 0.008 0.000 1.400 70 R HN 0.286 nan 8.270 nan 0.000 0.583 71 F N -0.634 119.346 119.950 0.049 0.000 2.574 71 F HA 0.504 5.031 4.527 -0.000 0.000 0.313 71 F C 0.288 176.098 175.800 0.017 0.000 1.130 71 F CA -0.958 57.052 58.000 0.017 0.000 0.936 71 F CB 1.815 40.819 39.000 0.008 0.000 1.219 71 F HN -0.303 nan 8.300 nan 0.000 0.445 72 R N 1.310 121.884 120.500 0.124 0.000 2.486 72 R HA 0.646 4.986 4.340 0.000 0.000 0.286 72 R C -1.103 175.225 176.300 0.048 0.000 0.999 72 R CA -1.046 55.115 56.100 0.101 0.000 0.993 72 R CB 1.894 32.228 30.300 0.058 0.000 1.084 72 R HN 0.369 nan 8.270 nan 0.000 0.487 73 V N 5.004 124.903 119.914 -0.026 0.000 2.415 73 V HA -0.065 4.055 4.120 0.000 0.000 0.267 73 V C 1.603 177.633 176.094 -0.107 0.000 1.042 73 V CA 0.187 62.364 62.300 -0.205 0.000 1.000 73 V CB 0.626 32.096 31.823 -0.588 0.000 1.015 73 V HN 0.703 nan 8.190 nan 0.000 0.478 74 L N 5.869 127.054 121.223 -0.064 0.000 1.961 74 L HA 0.097 4.437 4.340 0.000 0.000 0.209 74 L C 1.128 178.048 176.870 0.084 0.000 1.075 74 L CA 1.958 56.807 54.840 0.015 0.000 0.749 74 L CB -0.027 42.036 42.059 0.008 0.000 0.890 74 L HN 0.915 nan 8.230 nan 0.000 0.433 75 R N -1.645 118.912 120.500 0.096 0.000 2.709 75 R HA 0.345 4.685 4.340 0.000 0.000 0.270 75 R C -1.227 175.198 176.300 0.208 0.000 1.038 75 R CA -0.918 55.300 56.100 0.196 0.000 0.872 75 R CB 0.786 31.152 30.300 0.110 0.000 1.259 75 R HN -0.029 nan 8.270 nan 0.000 0.473 76 L N 1.532 122.910 121.223 0.259 0.000 2.461 76 L HA 0.210 4.550 4.340 0.000 0.000 0.272 76 L C -0.083 176.848 176.870 0.102 0.000 1.197 76 L CA 0.417 55.385 54.840 0.214 0.000 0.836 76 L CB 1.599 43.734 42.059 0.127 0.000 1.105 76 L HN 0.683 nan 8.230 nan 0.000 0.477 77 V N 2.178 122.139 119.914 0.078 0.000 3.219 77 V HA 0.252 4.372 4.120 0.000 0.000 0.240 77 V C -0.363 175.751 176.094 0.034 0.000 1.222 77 V CA 0.770 63.096 62.300 0.043 0.000 1.181 77 V CB -0.197 31.643 31.823 0.028 0.000 0.941 77 V HN 0.954 nan 8.190 nan 0.000 0.471 78 E N -0.589 119.634 120.200 0.038 0.000 2.883 78 E HA 0.272 4.622 4.350 0.000 0.000 0.355 78 E C -0.743 175.875 176.600 0.030 0.000 0.939 78 E CA -0.158 56.259 56.400 0.027 0.000 0.783 78 E CB 0.753 30.464 29.700 0.019 0.000 1.361 78 E HN -0.009 nan 8.360 nan 0.000 0.413 79 S N 2.060 117.775 115.700 0.024 0.000 2.587 79 S HA 0.476 4.946 4.470 0.000 0.000 0.260 79 S C 0.976 175.586 174.600 0.017 0.000 1.353 79 S CA 1.055 59.268 58.200 0.022 0.000 0.995 79 S CB 0.293 63.498 63.200 0.009 0.000 0.912 79 S HN 1.515 nan 8.310 nan 0.000 0.568 80 G N 2.436 111.246 108.800 0.016 0.000 2.331 80 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 80 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 80 G C 0.011 174.919 174.900 0.014 0.000 0.879 80 G CA 0.183 45.291 45.100 0.013 0.000 1.287 80 G HN 0.679 nan 8.290 nan 0.000 0.383 81 R N 1.876 122.385 120.500 0.016 0.000 2.635 81 R HA 0.124 4.464 4.340 0.000 0.000 0.393 81 R C 1.755 178.066 176.300 0.017 0.000 1.070 81 R CA -0.675 55.434 56.100 0.015 0.000 1.118 81 R CB -0.000 30.309 30.300 0.014 0.000 1.341 81 R HN 0.484 nan 8.270 nan 0.000 0.628 82 M N 0.876 120.487 119.600 0.018 0.000 2.435 82 M HA -0.148 4.332 4.480 0.000 0.000 0.262 82 M C 1.463 177.777 176.300 0.023 0.000 1.065 82 M CA 1.465 56.778 55.300 0.022 0.000 1.076 82 M CB -0.682 31.930 32.600 0.020 0.000 1.403 82 M HN 0.217 nan 8.290 nan 0.000 0.454 83 D N 0.683 121.094 120.400 0.019 0.000 2.178 83 D HA -0.180 4.460 4.640 0.000 0.000 0.201 83 D C 1.985 178.299 176.300 0.023 0.000 0.980 83 D CA 1.169 55.179 54.000 0.017 0.000 0.842 83 D CB -0.730 40.078 40.800 0.012 0.000 0.948 83 D HN 0.383 nan 8.370 nan 0.000 0.472 84 L N 0.333 121.571 121.223 0.026 0.000 2.131 84 L HA -0.075 4.265 4.340 0.000 0.000 0.206 84 L C 2.853 179.758 176.870 0.057 0.000 1.087 84 L CA 0.365 55.225 54.840 0.034 0.000 0.767 84 L CB -0.230 41.843 42.059 0.023 0.000 0.917 84 L HN -0.085 nan 8.230 nan 0.000 0.441 85 V N -0.195 119.752 119.914 0.055 0.000 2.332 85 V HA -0.261 3.859 4.120 0.000 0.000 0.248 85 V C 2.516 178.676 176.094 0.111 0.000 1.055 85 V CA 1.644 63.998 62.300 0.091 0.000 1.038 85 V CB -0.558 31.303 31.823 0.064 0.000 0.651 85 V HN 0.446 nan 8.190 nan 0.000 0.450 86 E N 0.209 120.445 120.200 0.060 0.000 2.130 86 E HA -0.225 4.125 4.350 0.000 0.000 0.196 86 E C 2.250 178.864 176.600 0.023 0.000 0.998 86 E CA 1.074 57.494 56.400 0.034 0.000 0.806 86 E CB -0.260 29.451 29.700 0.017 0.000 0.738 86 E HN 0.532 nan 8.360 nan 0.000 0.459 87 K N 0.425 120.849 120.400 0.039 0.000 2.025 87 K HA -0.140 4.180 4.320 0.000 0.000 0.207 87 K C 2.098 178.719 176.600 0.034 0.000 1.049 87 K CA 0.821 57.124 56.287 0.026 0.000 0.933 87 K CB -1.013 31.509 32.500 0.037 0.000 0.714 87 K HN 0.212 nan 8.250 nan 0.000 0.438 88 Y N 2.085 122.366 120.300 -0.032 0.000 2.006 88 Y HA -0.221 4.329 4.550 0.000 0.000 0.266 88 Y C 2.223 178.086 175.900 -0.061 0.000 1.133 88 Y CA 1.553 59.630 58.100 -0.038 0.000 1.098 88 Y CB -0.808 37.641 38.460 -0.018 0.000 0.969 88 Y HN -0.085 nan 8.280 nan 0.000 0.482 89 L N -0.286 120.852 121.223 -0.143 0.000 2.089 89 L HA -0.317 4.023 4.340 0.000 0.000 0.213 89 L C 2.370 179.090 176.870 -0.251 0.000 1.079 89 L CA 1.172 55.872 54.840 -0.234 0.000 0.758 89 L CB -0.599 41.445 42.059 -0.026 0.000 0.891 89 L HN 0.402 nan 8.230 nan 0.000 0.433 90 I N -0.684 119.779 120.570 -0.179 0.000 2.193 90 I HA -0.252 3.918 4.170 0.000 0.000 0.240 90 I C 2.630 178.591 176.117 -0.260 0.000 1.084 90 I CA 1.253 62.452 61.300 -0.169 0.000 1.365 90 I CB -1.173 36.766 38.000 -0.102 0.000 1.064 90 I HN 0.309 nan 8.210 nan 0.000 0.410 91 R N 1.054 121.380 120.500 -0.290 0.000 2.113 91 R HA -0.264 4.076 4.340 0.000 0.000 0.244 91 R C 2.520 178.385 176.300 -0.724 0.000 1.142 91 R CA 2.340 58.204 56.100 -0.394 0.000 0.953 91 R CB -0.302 29.819 30.300 -0.298 0.000 0.860 91 R HN 0.312 nan 8.270 nan 0.000 0.438 92 R N 0.366 120.435 120.500 -0.718 0.000 2.073 92 R HA -0.201 4.139 4.340 0.000 0.000 0.234 92 R C 2.263 178.276 176.300 -0.478 0.000 1.134 92 R CA 2.107 57.770 56.100 -0.728 0.000 0.952 92 R CB -0.423 29.552 30.300 -0.542 0.000 0.850 92 R HN 0.378 nan 8.270 nan 0.000 0.433 93 Q N 0.125 119.735 119.800 -0.317 0.000 2.226 93 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 93 Q C 1.051 176.965 176.000 -0.143 0.000 0.975 93 Q CA 1.691 57.393 55.803 -0.169 0.000 0.866 93 Q CB 0.052 28.716 28.738 -0.124 0.000 0.915 93 Q HN 0.434 nan 8.270 nan 0.000 0.440 94 N N -0.491 118.074 118.700 -0.224 0.000 2.453 94 N HA -0.137 4.603 4.740 0.000 0.000 0.183 94 N C 0.942 176.441 175.510 -0.017 0.000 1.041 94 N CA 0.797 53.767 53.050 -0.133 0.000 0.900 94 N CB -0.249 38.143 38.487 -0.159 0.000 0.961 94 N HN 0.335 nan 8.380 nan 0.000 0.443 95 Y N 1.412 121.684 120.300 -0.047 0.000 2.181 95 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 95 Y C 2.332 178.215 175.900 -0.028 0.000 1.146 95 Y CA 0.524 58.602 58.100 -0.037 0.000 1.164 95 Y CB -0.843 37.591 38.460 -0.044 0.000 0.982 95 Y HN 0.208 nan 8.280 nan 0.000 0.515 96 E N 0.083 120.364 120.200 0.135 0.000 2.169 96 E HA -0.223 4.127 4.350 0.000 0.000 0.202 96 E C 1.425 178.055 176.600 0.050 0.000 1.016 96 E CA 1.630 58.071 56.400 0.067 0.000 0.817 96 E CB -0.186 29.534 29.700 0.034 0.000 0.736 96 E HN 0.404 nan 8.360 nan 0.000 0.462 97 S N -0.561 115.168 115.700 0.049 0.000 2.768 97 S HA 0.147 4.617 4.470 0.000 0.000 0.246 97 S C 0.988 175.614 174.600 0.042 0.000 1.006 97 S CA -0.286 57.934 58.200 0.033 0.000 1.075 97 S CB 0.144 63.355 63.200 0.019 0.000 0.786 97 S HN 0.240 nan 8.310 nan 0.000 0.468 98 L N 0.529 121.783 121.223 0.052 0.000 3.039 98 L HA 0.216 4.556 4.340 0.000 0.000 0.269 98 L C 1.394 178.273 176.870 0.016 0.000 1.169 98 L CA 0.163 55.029 54.840 0.042 0.000 0.986 98 L CB -0.013 42.087 42.059 0.069 0.000 1.377 98 L HN 0.479 nan 8.230 nan 0.000 0.575 99 S N 0.108 115.815 115.700 0.013 0.000 2.232 99 S HA 0.262 4.732 4.470 0.000 0.000 0.240 99 S C 0.509 175.110 174.600 0.002 0.000 1.224 99 S CA -0.274 57.926 58.200 0.000 0.000 1.019 99 S CB 0.333 63.533 63.200 -0.000 0.000 1.039 99 S HN -0.026 nan 8.310 nan 0.000 0.439 100 K N 1.860 122.260 120.400 0.000 0.000 2.901 100 K HA 0.697 5.017 4.320 0.000 0.000 0.199 100 K C 0.329 176.930 176.600 0.002 0.000 1.140 100 K CA -0.022 56.265 56.287 0.000 0.000 1.030 100 K CB -0.225 32.274 32.500 -0.002 0.000 1.437 100 K HN 0.786 nan 8.250 nan 0.000 0.552 101 R N 0.000 120.502 120.500 0.004 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535