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 1we3_1_R DATA FIRST_RESID 5 DATA SEQUENCE KTVIKPLGDR VVVKRIEEEP KTKGGIVLPD TAKEKPQKGK VIAVGTGRVL DATA SEQUENCE ENGQRVPLEV KEGDIVVFAK YGGTEIEIDG EEYVILSERD LLAVLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.602 176.600 0.003 0.000 0.988 5 K CA 0.000 56.292 56.287 0.009 0.000 0.838 5 K CB 0.000 32.503 32.500 0.006 0.000 1.064 6 T N -0.508 114.048 114.554 0.004 0.000 2.929 6 T HA 0.649 4.999 4.350 -0.000 0.000 0.284 6 T C 0.035 174.722 174.700 -0.023 0.000 1.014 6 T CA -0.654 61.442 62.100 -0.006 0.000 1.051 6 T CB 1.725 70.593 68.868 -0.000 0.000 1.028 6 T HN 0.104 nan 8.240 nan 0.000 0.485 7 V N 1.874 121.768 119.914 -0.033 0.000 2.834 7 V HA 0.563 4.683 4.120 -0.000 0.000 0.313 7 V C -0.388 175.665 176.094 -0.068 0.000 1.060 7 V CA -0.985 61.283 62.300 -0.053 0.000 0.989 7 V CB 1.445 33.243 31.823 -0.042 0.000 1.041 7 V HN 0.833 nan 8.190 nan 0.000 0.459 8 I N 2.863 123.374 120.570 -0.099 0.000 2.389 8 I HA 0.431 4.600 4.170 -0.000 0.000 0.288 8 I C 0.042 176.108 176.117 -0.085 0.000 0.999 8 I CA -0.216 61.020 61.300 -0.106 0.000 1.129 8 I CB 1.493 39.387 38.000 -0.177 0.000 1.288 8 I HN 0.433 nan 8.210 nan 0.000 0.444 9 K N 7.313 127.675 120.400 -0.063 0.000 2.530 9 K HA 0.410 4.730 4.320 -0.000 0.000 0.230 9 K C -2.353 174.218 176.600 -0.047 0.000 1.002 9 K CA -1.490 54.766 56.287 -0.052 0.000 1.014 9 K CB 0.960 33.437 32.500 -0.038 0.000 1.286 9 K HN 0.375 nan 8.250 nan 0.000 0.480 10 P HA 0.124 nan 4.420 nan 0.000 0.271 10 P C -0.228 177.049 177.300 -0.037 0.000 1.244 10 P CA -0.242 62.830 63.100 -0.048 0.000 0.793 10 P CB 1.129 32.794 31.700 -0.058 0.000 0.984 11 L N -0.915 120.289 121.223 -0.032 0.000 2.606 11 L HA 0.483 4.823 4.340 -0.000 0.000 0.255 11 L C 1.863 178.719 176.870 -0.024 0.000 1.501 11 L CA -0.531 54.294 54.840 -0.025 0.000 1.593 11 L CB -0.260 41.787 42.059 -0.020 0.000 2.049 11 L HN 0.629 nan 8.230 nan 0.000 0.576 12 G N 1.250 110.039 108.800 -0.019 0.000 2.667 12 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.379 12 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.379 12 G C 0.215 175.103 174.900 -0.019 0.000 1.236 12 G CA 1.195 46.285 45.100 -0.017 0.000 0.946 12 G HN 0.911 nan 8.290 nan 0.000 0.573 13 D N -0.016 120.371 120.400 -0.021 0.000 2.538 13 D HA 0.254 4.894 4.640 -0.000 0.000 0.231 13 D C 0.813 177.093 176.300 -0.033 0.000 1.229 13 D CA -0.361 53.625 54.000 -0.024 0.000 0.828 13 D CB -0.173 40.616 40.800 -0.018 0.000 1.035 13 D HN 0.570 nan 8.370 nan 0.000 0.495 14 R N 0.489 120.966 120.500 -0.038 0.000 2.537 14 R HA 0.395 4.735 4.340 -0.000 0.000 0.280 14 R C 0.520 176.783 176.300 -0.062 0.000 1.058 14 R CA -0.280 55.789 56.100 -0.051 0.000 1.057 14 R CB 1.036 31.308 30.300 -0.047 0.000 0.973 14 R HN 0.115 nan 8.270 nan 0.000 0.438 15 V N -0.245 119.620 119.914 -0.081 0.000 3.234 15 V HA 0.666 4.786 4.120 -0.000 0.000 0.317 15 V C -0.205 175.825 176.094 -0.107 0.000 1.147 15 V CA -0.922 61.325 62.300 -0.089 0.000 1.037 15 V CB 2.036 33.803 31.823 -0.093 0.000 1.148 15 V HN 0.383 nan 8.190 nan 0.000 0.455 16 V N 1.287 121.135 119.914 -0.109 0.000 2.439 16 V HA 0.409 4.529 4.120 -0.000 0.000 0.277 16 V C -0.209 175.831 176.094 -0.090 0.000 1.008 16 V CA -0.209 62.022 62.300 -0.115 0.000 0.846 16 V CB 1.319 33.046 31.823 -0.160 0.000 1.031 16 V HN 0.769 nan 8.190 nan 0.000 0.441 17 V N 3.959 123.823 119.914 -0.083 0.000 2.997 17 V HA 0.616 4.736 4.120 -0.000 0.000 0.311 17 V C 0.136 176.299 176.094 0.116 0.000 1.066 17 V CA -0.813 61.468 62.300 -0.031 0.000 1.039 17 V CB 2.065 33.791 31.823 -0.161 0.000 1.081 17 V HN 0.565 nan 8.190 nan 0.000 0.467 18 K N 2.835 123.327 120.400 0.153 0.000 2.575 18 K HA 0.392 4.712 4.320 -0.000 0.000 0.236 18 K C -0.086 176.588 176.600 0.123 0.000 0.976 18 K CA -0.541 55.862 56.287 0.192 0.000 0.985 18 K CB 0.671 33.323 32.500 0.252 0.000 1.198 18 K HN 0.629 nan 8.250 nan 0.000 0.464 19 R N 1.995 122.570 120.500 0.125 0.000 2.655 19 R HA -0.011 4.329 4.340 -0.000 0.000 0.266 19 R C 0.265 176.613 176.300 0.080 0.000 0.981 19 R CA 0.777 56.960 56.100 0.139 0.000 1.098 19 R CB 0.185 30.556 30.300 0.119 0.000 0.928 19 R HN 0.451 nan 8.270 nan 0.000 0.425 20 I N 2.396 123.007 120.570 0.068 0.000 2.410 20 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 20 I C 0.215 176.342 176.117 0.016 0.000 1.009 20 I CA -1.008 60.314 61.300 0.037 0.000 1.111 20 I CB 1.658 39.680 38.000 0.036 0.000 1.262 20 I HN 0.584 nan 8.210 nan 0.000 0.443 21 E N 5.256 125.461 120.200 0.009 0.000 2.384 21 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 21 E C -0.590 176.008 176.600 -0.003 0.000 1.012 21 E CA -0.325 56.075 56.400 0.000 0.000 0.901 21 E CB 0.753 30.452 29.700 -0.002 0.000 0.967 21 E HN 0.447 nan 8.360 nan 0.000 0.435 22 E N 2.118 122.313 120.200 -0.008 0.000 2.408 22 E HA 0.076 4.426 4.350 -0.000 0.000 0.259 22 E C -0.304 176.292 176.600 -0.006 0.000 1.110 22 E CA -0.174 56.221 56.400 -0.010 0.000 0.929 22 E CB 0.324 30.015 29.700 -0.014 0.000 0.971 22 E HN 0.419 nan 8.360 nan 0.000 0.438 23 E N 3.063 123.260 120.200 -0.006 0.000 2.467 23 E HA -0.079 4.271 4.350 -0.000 0.000 0.264 23 E C -1.296 175.301 176.600 -0.004 0.000 1.020 23 E CA -0.698 55.700 56.400 -0.004 0.000 0.945 23 E CB 0.160 29.858 29.700 -0.004 0.000 0.942 23 E HN 0.445 nan 8.360 nan 0.000 0.449 24 P HA -0.177 nan 4.420 nan 0.000 0.216 24 P C -0.166 177.131 177.300 -0.004 0.000 1.150 24 P CA 1.583 64.681 63.100 -0.004 0.000 0.837 24 P CB 0.399 32.097 31.700 -0.003 0.000 0.786 25 K N -0.526 119.872 120.400 -0.004 0.000 2.267 25 K HA 0.412 4.732 4.320 -0.000 0.000 0.236 25 K C 0.898 177.495 176.600 -0.004 0.000 1.030 25 K CA -0.507 55.778 56.287 -0.004 0.000 0.930 25 K CB 0.837 33.336 32.500 -0.003 0.000 1.182 25 K HN 0.043 nan 8.250 nan 0.000 0.474 26 T N -2.764 111.788 114.554 -0.004 0.000 2.844 26 T HA 0.184 4.534 4.350 -0.000 0.000 0.274 26 T C 0.938 175.635 174.700 -0.004 0.000 0.991 26 T CA -0.780 61.317 62.100 -0.005 0.000 0.983 26 T CB 0.722 69.587 68.868 -0.005 0.000 1.310 26 T HN 0.654 nan 8.240 nan 0.000 0.596 27 K N -0.537 119.861 120.400 -0.004 0.000 2.442 27 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 27 K C 1.627 178.226 176.600 -0.003 0.000 1.042 27 K CA 1.071 57.356 56.287 -0.004 0.000 0.958 27 K CB -0.442 32.056 32.500 -0.004 0.000 0.766 27 K HN 0.642 nan 8.250 nan 0.000 0.474 28 G N -0.003 108.796 108.800 -0.003 0.000 3.044 28 G HA2 0.290 4.250 3.960 -0.000 0.000 0.223 28 G HA3 0.290 4.250 3.960 -0.000 0.000 0.223 28 G C 0.887 175.786 174.900 -0.002 0.000 1.123 28 G CA 0.067 45.166 45.100 -0.003 0.000 0.765 28 G HN 0.484 nan 8.290 nan 0.000 0.546 29 G N 0.269 109.067 108.800 -0.003 0.000 2.194 29 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 29 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 29 G C 0.429 175.327 174.900 -0.002 0.000 0.987 29 G CA -0.067 45.032 45.100 -0.002 0.000 0.635 29 G HN 0.429 nan 8.290 nan 0.000 0.520 30 I N 2.536 123.105 120.570 -0.003 0.000 2.574 30 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 30 I C 1.069 177.184 176.117 -0.003 0.000 1.131 30 I CA -0.193 61.106 61.300 -0.003 0.000 1.352 30 I CB 0.604 38.602 38.000 -0.003 0.000 1.431 30 I HN -0.071 nan 8.210 nan 0.000 0.543 31 V N 8.244 128.157 119.914 -0.003 0.000 2.458 31 V HA -0.043 4.077 4.120 -0.000 0.000 0.287 31 V C 0.633 176.725 176.094 -0.003 0.000 1.009 31 V CA 0.186 62.485 62.300 -0.003 0.000 1.091 31 V CB 0.054 31.876 31.823 -0.002 0.000 0.960 31 V HN 0.469 nan 8.190 nan 0.000 0.476 32 L N 8.559 129.780 121.223 -0.004 0.000 2.371 32 L HA 0.411 4.751 4.340 -0.000 0.000 0.272 32 L C -1.646 175.222 176.870 -0.003 0.000 1.124 32 L CA -1.550 53.288 54.840 -0.004 0.000 0.816 32 L CB 1.544 43.600 42.059 -0.005 0.000 1.129 32 L HN 0.484 nan 8.230 nan 0.000 0.448 33 P HA 0.095 nan 4.420 nan 0.000 0.279 33 P C -0.643 176.655 177.300 -0.003 0.000 1.239 33 P CA -0.510 62.588 63.100 -0.003 0.000 0.789 33 P CB 0.926 32.624 31.700 -0.002 0.000 0.933 34 D N 1.290 121.688 120.400 -0.003 0.000 2.411 34 D HA -0.074 4.566 4.640 -0.000 0.000 0.226 34 D C 1.119 177.418 176.300 -0.002 0.000 0.988 34 D CA 1.157 55.156 54.000 -0.003 0.000 0.938 34 D CB -0.440 40.359 40.800 -0.003 0.000 0.883 34 D HN 0.398 nan 8.370 nan 0.000 0.525 35 T N -0.743 113.810 114.554 -0.002 0.000 3.023 35 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 35 T C 1.990 176.689 174.700 -0.002 0.000 1.050 35 T CA 0.498 62.597 62.100 -0.001 0.000 1.088 35 T CB 0.354 69.221 68.868 -0.001 0.000 0.946 35 T HN 0.198 nan 8.240 nan 0.000 0.480 36 A N 2.011 124.829 122.820 -0.002 0.000 1.930 36 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 36 A C 1.033 178.614 177.584 -0.004 0.000 1.176 36 A CA 0.559 52.594 52.037 -0.003 0.000 0.632 36 A CB -0.246 18.752 19.000 -0.004 0.000 0.819 36 A HN 0.433 nan 8.150 nan 0.000 0.445 37 K N 2.201 122.599 120.400 -0.005 0.000 2.349 37 K HA 0.249 4.569 4.320 -0.000 0.000 0.288 37 K C -0.291 176.306 176.600 -0.006 0.000 1.058 37 K CA -0.002 56.281 56.287 -0.007 0.000 0.953 37 K CB 0.554 33.049 32.500 -0.007 0.000 0.997 37 K HN 0.654 nan 8.250 nan 0.000 0.477 38 E N 3.241 123.437 120.200 -0.008 0.000 2.267 38 E HA 0.178 4.527 4.350 -0.000 0.000 0.258 38 E C -0.702 175.892 176.600 -0.010 0.000 1.074 38 E CA -1.156 55.241 56.400 -0.005 0.000 0.915 38 E CB 0.780 30.478 29.700 -0.004 0.000 1.186 38 E HN 0.388 nan 8.360 nan 0.000 0.439 39 K N 0.774 121.171 120.400 -0.004 0.000 2.382 39 K HA 0.218 4.538 4.320 -0.000 0.000 0.275 39 K C -2.122 174.453 176.600 -0.041 0.000 1.009 39 K CA -1.537 54.746 56.287 -0.006 0.000 0.970 39 K CB -0.285 32.226 32.500 0.018 0.000 0.934 39 K HN 0.326 nan 8.250 nan 0.000 0.479 40 P HA -0.104 nan 4.420 nan 0.000 0.267 40 P C -0.622 176.531 177.300 -0.246 0.000 1.201 40 P CA 0.221 63.264 63.100 -0.095 0.000 0.775 40 P CB 0.510 32.188 31.700 -0.035 0.000 0.854 41 Q N 0.480 120.059 119.800 -0.368 0.000 2.188 41 Q HA 0.158 4.498 4.340 -0.000 0.000 0.212 41 Q C 0.179 175.749 176.000 -0.716 0.000 0.846 41 Q CA 0.057 55.380 55.803 -0.800 0.000 0.989 41 Q CB 0.432 28.863 28.738 -0.513 0.000 1.114 41 Q HN 0.454 nan 8.270 nan 0.000 0.488 42 K N -0.092 120.151 120.400 -0.261 0.000 2.350 42 K HA 0.827 5.147 4.320 -0.000 0.000 0.241 42 K C -0.298 176.427 176.600 0.209 0.000 0.994 42 K CA -0.862 55.437 56.287 0.019 0.000 0.839 42 K CB 2.194 34.691 32.500 -0.006 0.000 1.244 42 K HN 0.069 nan 8.250 nan 0.000 0.443 43 G N 0.936 109.863 108.800 0.212 0.000 2.340 43 G HA2 0.145 4.105 3.960 -0.000 0.000 0.298 43 G HA3 0.145 4.105 3.960 -0.000 0.000 0.298 43 G C -1.806 173.166 174.900 0.120 0.000 1.498 43 G CA -0.935 44.271 45.100 0.176 0.000 0.847 43 G HN 0.317 nan 8.290 nan 0.000 0.594 44 K N 0.234 120.686 120.400 0.086 0.000 2.143 44 K HA 0.586 4.906 4.320 -0.000 0.000 0.272 44 K C 0.288 176.911 176.600 0.038 0.000 1.001 44 K CA -0.652 55.669 56.287 0.057 0.000 0.915 44 K CB 2.221 34.750 32.500 0.049 0.000 1.047 44 K HN 0.310 nan 8.250 nan 0.000 0.458 45 V N 4.181 124.102 119.914 0.013 0.000 2.715 45 V HA 0.026 4.146 4.120 -0.000 0.000 0.299 45 V C 0.966 177.046 176.094 -0.024 0.000 1.054 45 V CA 0.054 62.344 62.300 -0.017 0.000 1.077 45 V CB 0.789 32.597 31.823 -0.026 0.000 0.972 45 V HN 0.708 nan 8.190 nan 0.000 0.484 46 I N 2.114 122.650 120.570 -0.057 0.000 4.338 46 I HA 0.460 4.629 4.170 -0.000 0.000 0.329 46 I C 0.573 176.629 176.117 -0.101 0.000 1.378 46 I CA 0.378 61.632 61.300 -0.078 0.000 1.170 46 I CB 0.267 38.194 38.000 -0.121 0.000 1.206 46 I HN 0.701 nan 8.210 nan 0.000 0.432 47 A N 1.215 123.979 122.820 -0.094 0.000 2.495 47 A HA 0.553 4.873 4.320 -0.000 0.000 0.297 47 A C -0.743 176.797 177.584 -0.073 0.000 1.036 47 A CA -0.362 51.622 52.037 -0.088 0.000 0.982 47 A CB 0.200 19.130 19.000 -0.117 0.000 1.476 47 A HN -0.144 nan 8.150 nan 0.000 0.393 48 V N 1.528 121.409 119.914 -0.055 0.000 2.686 48 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 48 V C 1.209 177.276 176.094 -0.044 0.000 1.057 48 V CA 0.305 62.577 62.300 -0.046 0.000 1.012 48 V CB 1.579 33.382 31.823 -0.035 0.000 1.006 48 V HN 1.161 nan 8.190 nan 0.000 0.477 49 G N 1.170 109.946 108.800 -0.041 0.000 2.491 49 G HA2 0.427 4.387 3.960 -0.000 0.000 0.327 49 G HA3 0.427 4.387 3.960 -0.000 0.000 0.327 49 G C 0.852 175.736 174.900 -0.027 0.000 1.189 49 G CA 0.141 45.220 45.100 -0.036 0.000 0.956 49 G HN 0.680 nan 8.290 nan 0.000 0.491 50 T N -0.059 114.480 114.554 -0.024 0.000 2.653 50 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 50 T C 1.216 175.906 174.700 -0.017 0.000 1.037 50 T CA 2.527 64.615 62.100 -0.019 0.000 1.159 50 T CB -0.745 68.113 68.868 -0.017 0.000 0.859 50 T HN 2.048 nan 8.240 nan 0.000 0.449 51 G N 0.783 109.573 108.800 -0.017 0.000 2.528 51 G HA2 0.076 4.036 3.960 -0.000 0.000 0.681 51 G HA3 0.076 4.036 3.960 -0.000 0.000 0.681 51 G C -0.709 174.184 174.900 -0.012 0.000 1.340 51 G CA -0.625 44.467 45.100 -0.014 0.000 0.855 51 G HN 0.682 nan 8.290 nan 0.000 0.649 52 R N 0.782 121.276 120.500 -0.010 0.000 2.351 52 R HA 0.457 4.797 4.340 -0.000 0.000 0.318 52 R C 0.016 176.312 176.300 -0.006 0.000 1.055 52 R CA -0.664 55.431 56.100 -0.008 0.000 0.968 52 R CB 0.971 31.268 30.300 -0.006 0.000 0.974 52 R HN 0.411 nan 8.270 nan 0.000 0.439 53 V N 6.278 126.188 119.914 -0.006 0.000 2.400 53 V HA -0.056 4.064 4.120 -0.000 0.000 0.263 53 V C 1.020 177.113 176.094 -0.003 0.000 1.026 53 V CA -0.073 62.224 62.300 -0.005 0.000 1.077 53 V CB -0.339 31.482 31.823 -0.005 0.000 1.054 53 V HN 0.625 nan 8.190 nan 0.000 0.477 54 L N 4.463 125.684 121.223 -0.003 0.000 2.371 54 L HA 0.069 4.409 4.340 -0.000 0.000 0.234 54 L C 1.705 178.574 176.870 -0.001 0.000 1.230 54 L CA 0.785 55.624 54.840 -0.002 0.000 0.825 54 L CB -0.232 41.826 42.059 -0.001 0.000 1.157 54 L HN 0.694 nan 8.230 nan 0.000 0.565 55 E N -0.521 119.679 120.200 -0.000 0.000 2.478 55 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 55 E C -0.143 176.457 176.600 -0.000 0.000 1.046 55 E CA 0.439 56.839 56.400 -0.000 0.000 0.870 55 E CB 0.103 29.803 29.700 0.001 0.000 0.818 55 E HN 0.502 nan 8.360 nan 0.000 0.527 56 N N -0.464 118.235 118.700 -0.001 0.000 2.467 56 N HA 0.109 4.849 4.740 -0.000 0.000 0.278 56 N C 0.406 175.915 175.510 -0.002 0.000 1.306 56 N CA 0.574 53.623 53.050 -0.001 0.000 0.905 56 N CB 1.157 39.644 38.487 -0.001 0.000 1.236 56 N HN 0.157 nan 8.380 nan 0.000 0.509 57 G N 0.847 109.646 108.800 -0.002 0.000 2.186 57 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 57 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 57 G C 0.071 174.969 174.900 -0.003 0.000 0.982 57 G CA 0.211 45.309 45.100 -0.003 0.000 0.670 57 G HN 0.461 nan 8.290 nan 0.000 0.533 58 Q N 0.257 120.055 119.800 -0.003 0.000 2.344 58 Q HA 0.285 4.625 4.340 -0.000 0.000 0.253 58 Q C 0.492 176.490 176.000 -0.004 0.000 1.050 58 Q CA -0.262 55.539 55.803 -0.003 0.000 0.912 58 Q CB 0.500 29.237 28.738 -0.002 0.000 1.258 58 Q HN 0.378 nan 8.270 nan 0.000 0.443 59 R N 2.137 122.634 120.500 -0.005 0.000 2.429 59 R HA 0.137 4.477 4.340 -0.000 0.000 0.302 59 R C -0.483 175.813 176.300 -0.006 0.000 1.268 59 R CA -0.251 55.846 56.100 -0.006 0.000 1.090 59 R CB 0.175 30.471 30.300 -0.007 0.000 1.102 59 R HN 0.338 nan 8.270 nan 0.000 0.522 60 V N 6.233 126.144 119.914 -0.005 0.000 2.425 60 V HA 0.032 4.152 4.120 -0.000 0.000 0.276 60 V C -1.683 174.407 176.094 -0.007 0.000 1.017 60 V CA -1.191 61.106 62.300 -0.005 0.000 1.062 60 V CB 0.047 31.868 31.823 -0.004 0.000 0.997 60 V HN 0.504 nan 8.190 nan 0.000 0.476 61 P HA 0.084 nan 4.420 nan 0.000 0.270 61 P C -0.348 176.946 177.300 -0.009 0.000 1.227 61 P CA -0.538 62.557 63.100 -0.009 0.000 0.788 61 P CB 0.412 32.107 31.700 -0.008 0.000 0.926 62 L N 2.193 123.409 121.223 -0.012 0.000 2.361 62 L HA 0.048 4.388 4.340 -0.000 0.000 0.278 62 L C 1.369 178.233 176.870 -0.009 0.000 1.113 62 L CA 0.599 55.432 54.840 -0.013 0.000 0.849 62 L CB -0.501 41.547 42.059 -0.019 0.000 1.155 62 L HN 0.415 nan 8.230 nan 0.000 0.452 63 E N 2.401 122.597 120.200 -0.006 0.000 2.533 63 E HA -0.055 4.295 4.350 -0.000 0.000 0.203 63 E C -0.366 176.232 176.600 -0.003 0.000 1.101 63 E CA 0.231 56.630 56.400 -0.003 0.000 0.894 63 E CB 0.003 29.703 29.700 0.000 0.000 0.843 63 E HN 0.307 nan 8.360 nan 0.000 0.552 64 V N 1.625 121.535 119.914 -0.006 0.000 2.495 64 V HA 0.161 4.281 4.120 -0.000 0.000 0.298 64 V C 0.083 176.171 176.094 -0.010 0.000 1.031 64 V CA -0.904 61.393 62.300 -0.006 0.000 0.871 64 V CB 1.989 33.807 31.823 -0.008 0.000 0.988 64 V HN -0.004 nan 8.190 nan 0.000 0.432 65 K N 2.130 122.526 120.400 -0.006 0.000 2.126 65 K HA 0.292 4.612 4.320 -0.000 0.000 0.257 65 K C 0.289 176.883 176.600 -0.011 0.000 1.007 65 K CA -0.491 55.791 56.287 -0.008 0.000 0.928 65 K CB 1.151 33.648 32.500 -0.005 0.000 1.013 65 K HN 0.717 nan 8.250 nan 0.000 0.473 66 E N 0.935 121.126 120.200 -0.015 0.000 1.999 66 E HA 0.041 4.391 4.350 -0.000 0.000 0.296 66 E C 0.045 176.637 176.600 -0.013 0.000 1.187 66 E CA -0.118 56.270 56.400 -0.020 0.000 1.229 66 E CB -0.697 28.989 29.700 -0.024 0.000 1.131 66 E HN 0.845 nan 8.360 nan 0.000 0.478 67 G N 3.234 112.030 108.800 -0.007 0.000 4.106 67 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.220 67 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.220 67 G C -0.323 174.583 174.900 0.009 0.000 0.853 67 G CA -0.569 44.532 45.100 0.001 0.000 0.920 67 G HN 0.417 nan 8.290 nan 0.000 0.715 68 D N 0.431 120.836 120.400 0.009 0.000 2.383 68 D HA 0.429 5.069 4.640 -0.000 0.000 0.248 68 D C 0.516 176.833 176.300 0.028 0.000 1.170 68 D CA -0.051 53.959 54.000 0.016 0.000 0.977 68 D CB 1.452 42.260 40.800 0.014 0.000 1.120 68 D HN 0.155 nan 8.370 nan 0.000 0.481 69 I N 1.190 121.779 120.570 0.032 0.000 2.312 69 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 69 I C -0.165 175.986 176.117 0.057 0.000 1.031 69 I CA -0.559 60.769 61.300 0.045 0.000 1.293 69 I CB 0.919 38.940 38.000 0.035 0.000 1.403 69 I HN -0.126 nan 8.210 nan 0.000 0.484 70 V N 6.993 126.962 119.914 0.092 0.000 2.630 70 V HA 0.428 4.547 4.120 -0.000 0.000 0.305 70 V C 0.007 176.214 176.094 0.187 0.000 1.046 70 V CA -0.812 61.563 62.300 0.125 0.000 0.934 70 V CB 2.307 34.205 31.823 0.126 0.000 1.003 70 V HN 0.356 nan 8.190 nan 0.000 0.451 71 V N 4.839 124.840 119.914 0.145 0.000 2.350 71 V HA 0.575 4.695 4.120 -0.000 0.000 0.285 71 V C -0.553 175.612 176.094 0.118 0.000 1.014 71 V CA -0.307 62.030 62.300 0.062 0.000 0.831 71 V CB 0.780 32.602 31.823 -0.002 0.000 1.000 71 V HN 0.783 nan 8.190 nan 0.000 0.433 72 F N 2.491 122.407 119.950 -0.056 0.000 2.611 72 F HA 0.910 5.437 4.527 -0.000 0.000 0.324 72 F C 0.338 176.051 175.800 -0.145 0.000 1.061 72 F CA -1.515 56.427 58.000 -0.095 0.000 0.954 72 F CB 1.708 40.650 39.000 -0.097 0.000 1.301 72 F HN 0.416 nan 8.300 nan 0.000 0.482 73 A N 2.484 125.225 122.820 -0.132 0.000 2.899 73 A HA 0.169 4.489 4.320 -0.000 0.000 0.287 73 A C 1.467 178.765 177.584 -0.478 0.000 1.715 73 A CA -0.105 51.688 52.037 -0.406 0.000 1.393 73 A CB -1.056 17.542 19.000 -0.669 0.000 1.070 73 A HN 0.937 nan 8.150 nan 0.000 0.587 74 K N 0.945 121.108 120.400 -0.396 0.000 2.317 74 K HA -0.368 3.952 4.320 -0.000 0.000 0.206 74 K C 1.297 177.928 176.600 0.050 0.000 1.039 74 K CA 2.582 58.752 56.287 -0.195 0.000 0.935 74 K CB -1.163 31.210 32.500 -0.212 0.000 0.733 74 K HN 0.849 nan 8.250 nan 0.000 0.487 75 Y N 0.789 121.137 120.300 0.080 0.000 2.263 75 Y HA 0.205 4.755 4.550 -0.000 0.000 0.292 75 Y C 1.443 177.399 175.900 0.094 0.000 1.130 75 Y CA 0.138 58.282 58.100 0.074 0.000 1.179 75 Y CB -1.036 37.449 38.460 0.041 0.000 0.998 75 Y HN 0.065 nan 8.280 nan 0.000 0.532 76 G N -0.387 108.407 108.800 -0.010 0.000 2.557 76 G HA2 0.440 4.400 3.960 -0.000 0.000 0.292 76 G HA3 0.440 4.400 3.960 -0.000 0.000 0.292 76 G C -0.018 174.914 174.900 0.053 0.000 1.237 76 G CA -0.261 44.904 45.100 0.107 0.000 0.978 76 G HN 1.074 nan 8.290 nan 0.000 0.498 77 G N -1.152 107.671 108.800 0.038 0.000 3.129 77 G HA2 0.110 4.070 3.960 -0.000 0.000 0.686 77 G HA3 0.110 4.070 3.960 -0.000 0.000 0.686 77 G C 0.108 175.012 174.900 0.007 0.000 0.989 77 G CA -0.116 44.980 45.100 -0.006 0.000 0.810 77 G HN 0.989 nan 8.290 nan 0.000 0.539 78 T N 2.447 117.003 114.554 0.003 0.000 2.855 78 T HA 0.399 4.748 4.350 -0.000 0.000 0.322 78 T C 0.627 175.333 174.700 0.010 0.000 1.088 78 T CA 0.748 62.855 62.100 0.012 0.000 1.104 78 T CB 0.674 69.547 68.868 0.009 0.000 0.996 78 T HN 0.632 nan 8.240 nan 0.000 0.549 79 E N 0.272 120.486 120.200 0.024 0.000 2.317 79 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 79 E C -1.056 175.567 176.600 0.038 0.000 0.885 79 E CA -0.689 55.731 56.400 0.033 0.000 0.760 79 E CB 2.082 31.803 29.700 0.035 0.000 1.227 79 E HN 0.329 nan 8.360 nan 0.000 0.434 80 I N 0.588 121.193 120.570 0.058 0.000 3.066 80 I HA 0.201 4.371 4.170 -0.000 0.000 0.307 80 I C -0.991 175.179 176.117 0.087 0.000 1.366 80 I CA -0.586 60.752 61.300 0.063 0.000 0.972 80 I CB 2.348 40.387 38.000 0.065 0.000 1.307 80 I HN 0.463 nan 8.210 nan 0.000 0.470 81 E N 3.611 123.849 120.200 0.064 0.000 2.244 81 E HA 0.827 5.177 4.350 -0.000 0.000 0.266 81 E C -1.692 174.972 176.600 0.106 0.000 0.914 81 E CA -0.574 55.856 56.400 0.051 0.000 0.794 81 E CB 2.001 31.698 29.700 -0.006 0.000 1.210 81 E HN 0.524 nan 8.360 nan 0.000 0.414 82 I N 2.409 123.071 120.570 0.153 0.000 2.610 82 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 82 I C -1.202 174.986 176.117 0.119 0.000 1.163 82 I CA -0.765 60.619 61.300 0.141 0.000 1.044 82 I CB 1.991 40.093 38.000 0.170 0.000 1.251 82 I HN 0.667 nan 8.210 nan 0.000 0.424 83 D N 4.428 124.868 120.400 0.067 0.000 2.686 83 D HA -0.148 4.492 4.640 -0.000 0.000 0.235 83 D C 0.758 177.083 176.300 0.042 0.000 1.160 83 D CA 1.974 56.004 54.000 0.050 0.000 0.645 83 D CB -0.856 39.975 40.800 0.053 0.000 1.039 83 D HN 1.198 nan 8.370 nan 0.000 0.423 84 G N -0.224 108.591 108.800 0.025 0.000 2.417 84 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.291 84 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.291 84 G C -0.300 174.586 174.900 -0.024 0.000 1.094 84 G CA 0.279 45.379 45.100 0.000 0.000 1.146 84 G HN 0.514 nan 8.290 nan 0.000 0.519 85 E N -0.453 119.709 120.200 -0.064 0.000 2.935 85 E HA 0.386 4.736 4.350 -0.000 0.000 0.321 85 E C -0.528 175.833 176.600 -0.399 0.000 1.070 85 E CA -0.156 56.111 56.400 -0.221 0.000 0.882 85 E CB 0.487 30.093 29.700 -0.158 0.000 1.224 85 E HN 0.708 nan 8.360 nan 0.000 0.445 86 E N 3.068 122.956 120.200 -0.520 0.000 2.183 86 E HA 0.694 5.044 4.350 -0.000 0.000 0.271 86 E C -0.779 175.446 176.600 -0.624 0.000 0.919 86 E CA -0.671 55.478 56.400 -0.419 0.000 0.781 86 E CB 1.620 31.215 29.700 -0.175 0.000 1.140 86 E HN 0.350 nan 8.360 nan 0.000 0.402 87 Y N 0.524 120.820 120.300 -0.007 0.000 2.698 87 Y HA 0.583 5.133 4.550 -0.000 0.000 0.332 87 Y C -0.542 175.337 175.900 -0.034 0.000 1.119 87 Y CA -1.345 56.743 58.100 -0.019 0.000 1.109 87 Y CB 1.495 39.938 38.460 -0.030 0.000 1.308 87 Y HN 0.309 nan 8.280 nan 0.000 0.499 88 V N 2.178 122.158 119.914 0.111 0.000 2.531 88 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 88 V C -0.496 175.546 176.094 -0.086 0.000 1.034 88 V CA -0.818 61.470 62.300 -0.019 0.000 0.865 88 V CB 1.653 33.409 31.823 -0.111 0.000 0.995 88 V HN 0.563 nan 8.190 nan 0.000 0.424 89 I N 6.167 126.697 120.570 -0.067 0.000 2.256 89 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 89 I C -0.135 175.916 176.117 -0.111 0.000 1.127 89 I CA 0.152 61.403 61.300 -0.082 0.000 1.247 89 I CB 0.169 38.142 38.000 -0.045 0.000 1.460 89 I HN 0.439 nan 8.210 nan 0.000 0.511 90 L N 3.915 125.033 121.223 -0.174 0.000 2.431 90 L HA 0.491 4.831 4.340 -0.000 0.000 0.260 90 L C 0.601 177.403 176.870 -0.112 0.000 1.098 90 L CA -0.397 54.336 54.840 -0.179 0.000 0.800 90 L CB 1.090 42.957 42.059 -0.321 0.000 1.210 90 L HN 0.387 nan 8.230 nan 0.000 0.465 91 S N -1.121 114.530 115.700 -0.081 0.000 2.767 91 S HA 0.146 4.616 4.470 -0.000 0.000 0.300 91 S C 0.796 175.369 174.600 -0.045 0.000 1.123 91 S CA -0.650 57.520 58.200 -0.050 0.000 0.992 91 S CB 1.718 64.902 63.200 -0.026 0.000 1.138 91 S HN 0.684 nan 8.310 nan 0.000 0.550 92 E N 0.502 120.685 120.200 -0.027 0.000 2.106 92 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 92 E C 1.858 178.455 176.600 -0.006 0.000 0.984 92 E CA 0.858 57.248 56.400 -0.018 0.000 0.806 92 E CB 0.015 29.708 29.700 -0.012 0.000 0.750 92 E HN 0.413 nan 8.360 nan 0.000 0.458 93 R N 0.645 121.145 120.500 -0.001 0.000 2.091 93 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 93 R C 1.861 178.168 176.300 0.011 0.000 1.136 93 R CA 1.611 57.718 56.100 0.011 0.000 0.959 93 R CB -0.297 30.014 30.300 0.018 0.000 0.856 93 R HN 0.256 nan 8.270 nan 0.000 0.437 94 D N 0.906 121.305 120.400 -0.002 0.000 2.218 94 D HA -0.066 4.574 4.640 -0.000 0.000 0.204 94 D C 0.587 176.914 176.300 0.045 0.000 0.976 94 D CA 0.806 54.805 54.000 -0.003 0.000 0.853 94 D CB -0.080 40.698 40.800 -0.037 0.000 0.939 94 D HN 0.175 nan 8.370 nan 0.000 0.481 95 L N 1.530 122.769 121.223 0.027 0.000 2.369 95 L HA 0.121 4.461 4.340 -0.000 0.000 0.279 95 L C 1.514 178.414 176.870 0.049 0.000 1.108 95 L CA -0.285 54.587 54.840 0.054 0.000 0.852 95 L CB 0.968 43.037 42.059 0.017 0.000 1.169 95 L HN -0.150 nan 8.230 nan 0.000 0.452 96 L N 3.520 124.781 121.223 0.064 0.000 2.298 96 L HA 0.385 4.725 4.340 -0.000 0.000 0.209 96 L C 0.859 177.747 176.870 0.030 0.000 1.084 96 L CA 0.389 55.251 54.840 0.037 0.000 0.816 96 L CB 0.025 42.098 42.059 0.024 0.000 0.967 96 L HN 0.798 nan 8.230 nan 0.000 0.460 97 A N -1.085 121.757 122.820 0.038 0.000 2.483 97 A HA 0.650 4.970 4.320 -0.000 0.000 0.294 97 A C -1.705 175.900 177.584 0.035 0.000 1.077 97 A CA -0.464 51.590 52.037 0.028 0.000 0.633 97 A CB 1.023 20.034 19.000 0.018 0.000 1.318 97 A HN -0.250 nan 8.150 nan 0.000 0.455 98 V N -0.015 119.914 119.914 0.025 0.000 2.789 98 V HA 0.592 4.712 4.120 -0.000 0.000 0.311 98 V C -1.157 174.948 176.094 0.020 0.000 1.073 98 V CA -0.528 61.788 62.300 0.027 0.000 0.921 98 V CB 1.632 33.468 31.823 0.021 0.000 1.009 98 V HN 0.727 nan 8.190 nan 0.000 0.426 99 L N 3.921 125.156 121.223 0.021 0.000 2.275 99 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 99 L C 0.262 177.140 176.870 0.013 0.000 1.046 99 L CA 0.644 55.493 54.840 0.015 0.000 0.805 99 L CB 1.214 43.282 42.059 0.014 0.000 1.193 99 L HN 0.689 nan 8.230 nan 0.000 0.426 100 Q N 0.000 119.806 119.800 0.009 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 100 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481