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 1wf4_1_t 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 0.000 176.600 176.600 -0.001 0.000 0.988 5 K CA 0.000 56.291 56.287 0.006 0.000 0.838 5 K CB 0.000 32.504 32.500 0.006 0.000 1.064 6 T N -0.167 114.382 114.554 -0.007 0.000 3.087 6 T HA 0.412 4.762 4.350 -0.000 0.000 0.351 6 T C -1.627 173.048 174.700 -0.043 0.000 1.520 6 T CA -0.482 61.606 62.100 -0.019 0.000 1.111 6 T CB 1.457 70.317 68.868 -0.014 0.000 1.353 6 T HN -0.027 nan 8.240 nan 0.000 0.481 7 V N 4.796 124.678 119.914 -0.053 0.000 2.815 7 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 7 V C 0.025 176.065 176.094 -0.091 0.000 1.064 7 V CA -1.048 61.202 62.300 -0.084 0.000 0.952 7 V CB 1.921 33.704 31.823 -0.066 0.000 1.020 7 V HN 0.826 nan 8.190 nan 0.000 0.439 8 I N 2.780 123.270 120.570 -0.134 0.000 2.331 8 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 8 I C 0.171 176.238 176.117 -0.084 0.000 0.998 8 I CA -0.328 60.903 61.300 -0.116 0.000 1.267 8 I CB 1.141 39.039 38.000 -0.169 0.000 1.386 8 I HN 0.562 nan 8.210 nan 0.000 0.476 9 K N 7.927 128.293 120.400 -0.056 0.000 2.423 9 K HA 0.321 4.641 4.320 -0.000 0.000 0.234 9 K C -2.353 174.228 176.600 -0.032 0.000 1.051 9 K CA -1.588 54.675 56.287 -0.040 0.000 1.021 9 K CB 0.649 33.131 32.500 -0.031 0.000 1.474 9 K HN 0.350 nan 8.250 nan 0.000 0.474 10 P HA -0.050 nan 4.420 nan 0.000 0.262 10 P C -0.169 177.122 177.300 -0.015 0.000 1.182 10 P CA 0.274 63.361 63.100 -0.022 0.000 0.761 10 P CB 0.780 32.469 31.700 -0.018 0.000 0.795 11 L N 1.927 123.143 121.223 -0.012 0.000 2.567 11 L HA 0.371 4.711 4.340 -0.000 0.000 0.238 11 L C 2.083 178.949 176.870 -0.006 0.000 1.168 11 L CA -0.040 54.794 54.840 -0.009 0.000 0.817 11 L CB -0.508 41.546 42.059 -0.008 0.000 1.409 11 L HN 0.634 nan 8.230 nan 0.000 0.502 12 G N 0.324 109.122 108.800 -0.004 0.000 2.638 12 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.458 12 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.458 12 G C 0.349 175.248 174.900 -0.000 0.000 1.250 12 G CA 0.795 45.893 45.100 -0.002 0.000 0.928 12 G HN 0.811 nan 8.290 nan 0.000 0.584 13 D N 1.826 122.227 120.400 0.001 0.000 2.395 13 D HA 0.145 4.785 4.640 -0.000 0.000 0.250 13 D C 1.291 177.593 176.300 0.004 0.000 1.203 13 D CA 0.385 54.388 54.000 0.004 0.000 0.872 13 D CB -0.074 40.729 40.800 0.005 0.000 0.941 13 D HN 0.308 nan 8.370 nan 0.000 0.504 14 R N 0.072 120.572 120.500 0.001 0.000 2.500 14 R HA 0.413 4.753 4.340 -0.000 0.000 0.275 14 R C 0.315 176.619 176.300 0.006 0.000 1.051 14 R CA -0.491 55.609 56.100 -0.000 0.000 1.088 14 R CB 1.455 31.751 30.300 -0.006 0.000 1.063 14 R HN -0.112 nan 8.270 nan 0.000 0.511 15 V N -1.068 118.853 119.914 0.013 0.000 2.554 15 V HA 0.226 4.346 4.120 -0.000 0.000 0.258 15 V C -0.270 175.846 176.094 0.037 0.000 0.919 15 V CA -1.095 61.221 62.300 0.027 0.000 0.910 15 V CB 1.010 32.861 31.823 0.047 0.000 1.100 15 V HN 0.450 nan 8.190 nan 0.000 0.491 16 V N 2.703 122.627 119.914 0.016 0.000 2.699 16 V HA 0.038 4.158 4.120 -0.000 0.000 0.296 16 V C 0.502 176.640 176.094 0.075 0.000 1.030 16 V CA 1.044 63.357 62.300 0.021 0.000 1.219 16 V CB 0.262 32.057 31.823 -0.047 0.000 0.848 16 V HN 0.683 nan 8.190 nan 0.000 0.468 17 V N 5.615 125.611 119.914 0.137 0.000 2.760 17 V HA 0.451 4.571 4.120 -0.000 0.000 0.309 17 V C -0.093 176.148 176.094 0.246 0.000 1.077 17 V CA -1.079 61.338 62.300 0.194 0.000 0.910 17 V CB 2.178 34.143 31.823 0.236 0.000 1.008 17 V HN 0.863 nan 8.190 nan 0.000 0.424 18 K N 4.088 124.635 120.400 0.245 0.000 2.185 18 K HA 0.564 4.884 4.320 -0.000 0.000 0.269 18 K C 0.194 176.854 176.600 0.100 0.000 0.987 18 K CA -0.700 55.672 56.287 0.141 0.000 0.865 18 K CB 1.124 33.669 32.500 0.075 0.000 1.090 18 K HN 0.629 nan 8.250 nan 0.000 0.450 19 R N 2.567 123.114 120.500 0.078 0.000 2.905 19 R HA 0.054 4.394 4.340 -0.000 0.000 0.273 19 R C 0.142 176.462 176.300 0.034 0.000 1.033 19 R CA 0.275 56.429 56.100 0.089 0.000 1.182 19 R CB 0.271 30.619 30.300 0.081 0.000 1.097 19 R HN 0.575 nan 8.270 nan 0.000 0.504 20 I N 2.513 123.096 120.570 0.022 0.000 2.313 20 I HA 0.056 4.226 4.170 -0.000 0.000 0.286 20 I C -0.002 176.114 176.117 -0.003 0.000 1.091 20 I CA -0.128 61.171 61.300 -0.003 0.000 1.216 20 I CB 0.638 38.623 38.000 -0.026 0.000 1.434 20 I HN 0.454 nan 8.210 nan 0.000 0.487 21 E N 5.611 125.808 120.200 -0.005 0.000 3.131 21 E HA -0.141 4.209 4.350 -0.000 0.000 0.258 21 E C 0.155 176.752 176.600 -0.005 0.000 0.901 21 E CA 0.543 56.939 56.400 -0.006 0.000 0.964 21 E CB 0.337 30.031 29.700 -0.011 0.000 0.903 21 E HN 0.528 nan 8.360 nan 0.000 0.537 22 E N 2.609 122.809 120.200 -0.001 0.000 2.470 22 E HA -0.081 4.269 4.350 -0.000 0.000 0.258 22 E C 0.147 176.745 176.600 -0.003 0.000 1.295 22 E CA 0.364 56.764 56.400 -0.001 0.000 1.032 22 E CB 0.301 30.003 29.700 0.004 0.000 0.980 22 E HN 0.537 nan 8.360 nan 0.000 0.500 23 E N 0.408 120.606 120.200 -0.003 0.000 2.187 23 E HA 0.222 4.572 4.350 -0.000 0.000 0.268 23 E C -2.122 174.477 176.600 -0.002 0.000 0.896 23 E CA -1.860 54.538 56.400 -0.004 0.000 0.766 23 E CB 1.530 31.226 29.700 -0.005 0.000 1.142 23 E HN 0.206 nan 8.360 nan 0.000 0.408 24 P HA -0.154 nan 4.420 nan 0.000 0.212 24 P C -0.275 177.024 177.300 -0.001 0.000 1.180 24 P CA 0.999 64.098 63.100 -0.001 0.000 0.906 24 P CB 0.197 31.896 31.700 -0.002 0.000 0.782 25 K N 0.395 120.794 120.400 -0.002 0.000 2.218 25 K HA 0.234 4.554 4.320 -0.000 0.000 0.276 25 K C 1.213 177.812 176.600 -0.002 0.000 1.022 25 K CA -0.187 56.099 56.287 -0.002 0.000 0.946 25 K CB 0.954 33.453 32.500 -0.002 0.000 1.000 25 K HN 0.246 nan 8.250 nan 0.000 0.468 26 T N -0.634 113.919 114.554 -0.001 0.000 4.143 26 T HA 0.041 4.391 4.350 -0.000 0.000 0.317 26 T C 0.903 175.602 174.700 -0.002 0.000 1.184 26 T CA -0.276 61.822 62.100 -0.002 0.000 0.934 26 T CB 0.005 68.873 68.868 -0.001 0.000 2.144 26 T HN 0.634 nan 8.240 nan 0.000 0.495 27 K N 0.159 120.558 120.400 -0.002 0.000 2.520 27 K HA 0.450 4.770 4.320 -0.000 0.000 0.205 27 K C 1.016 177.615 176.600 -0.002 0.000 1.035 27 K CA -0.115 56.170 56.287 -0.003 0.000 1.188 27 K CB 0.008 32.506 32.500 -0.003 0.000 0.894 27 K HN 0.654 nan 8.250 nan 0.000 0.497 28 G N -0.086 108.713 108.800 -0.002 0.000 4.000 28 G HA2 0.274 4.234 3.960 -0.000 0.000 0.260 28 G HA3 0.274 4.234 3.960 -0.000 0.000 0.260 28 G C 0.680 175.580 174.900 -0.001 0.000 1.047 28 G CA -0.115 44.984 45.100 -0.001 0.000 0.860 28 G HN 0.381 nan 8.290 nan 0.000 0.464 29 G N 0.404 109.203 108.800 -0.002 0.000 2.148 29 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 29 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 29 G C 0.335 175.234 174.900 -0.001 0.000 0.981 29 G CA 0.382 45.481 45.100 -0.001 0.000 0.670 29 G HN 0.539 nan 8.290 nan 0.000 0.528 30 I N 1.000 121.570 120.570 -0.001 0.000 2.395 30 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 30 I C 1.176 177.293 176.117 -0.000 0.000 1.023 30 I CA -0.852 60.448 61.300 -0.000 0.000 1.350 30 I CB 1.366 39.366 38.000 0.000 0.000 1.409 30 I HN -0.086 nan 8.210 nan 0.000 0.507 31 V N 7.263 127.177 119.914 0.000 0.000 3.003 31 V HA 0.306 4.426 4.120 -0.000 0.000 0.305 31 V C 0.233 176.327 176.094 0.001 0.000 1.078 31 V CA -0.315 61.985 62.300 0.000 0.000 1.083 31 V CB 1.299 33.122 31.823 0.000 0.000 1.039 31 V HN 0.467 nan 8.190 nan 0.000 0.481 32 L N 3.519 124.743 121.223 0.001 0.000 2.393 32 L HA 0.530 4.870 4.340 -0.000 0.000 0.260 32 L C -2.139 174.732 176.870 0.002 0.000 1.002 32 L CA -1.628 53.214 54.840 0.002 0.000 0.818 32 L CB 2.625 44.686 42.059 0.003 0.000 1.369 32 L HN 0.501 nan 8.230 nan 0.000 0.412 33 P HA 0.071 nan 4.420 nan 0.000 0.296 33 P C -0.540 176.762 177.300 0.004 0.000 1.295 33 P CA -0.132 62.969 63.100 0.003 0.000 0.754 33 P CB 0.860 32.562 31.700 0.003 0.000 1.311 34 D N -1.456 118.946 120.400 0.004 0.000 2.348 34 D HA -0.021 4.619 4.640 -0.000 0.000 0.211 34 D C 1.552 177.856 176.300 0.007 0.000 0.998 34 D CA 0.965 54.968 54.000 0.005 0.000 0.873 34 D CB -0.233 40.569 40.800 0.004 0.000 0.925 34 D HN 0.320 nan 8.370 nan 0.000 0.524 35 T N 0.373 114.930 114.554 0.007 0.000 2.976 35 T HA 0.072 4.422 4.350 -0.000 0.000 0.257 35 T C 2.067 176.773 174.700 0.010 0.000 1.051 35 T CA 0.762 62.867 62.100 0.008 0.000 1.141 35 T CB 0.150 69.022 68.868 0.007 0.000 0.881 35 T HN 0.131 nan 8.240 nan 0.000 0.461 36 A N 1.715 124.540 122.820 0.008 0.000 2.019 36 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 36 A C 1.183 178.773 177.584 0.010 0.000 1.164 36 A CA 0.977 53.019 52.037 0.008 0.000 0.644 36 A CB -0.351 18.653 19.000 0.006 0.000 0.805 36 A HN 0.400 nan 8.150 nan 0.000 0.449 37 K N 1.968 122.374 120.400 0.010 0.000 2.262 37 K HA 0.204 4.524 4.320 -0.000 0.000 0.288 37 K C -0.567 176.043 176.600 0.017 0.000 1.090 37 K CA -0.032 56.261 56.287 0.011 0.000 0.918 37 K CB 0.385 32.890 32.500 0.009 0.000 1.139 37 K HN 0.668 nan 8.250 nan 0.000 0.462 38 E N 3.551 123.763 120.200 0.021 0.000 2.227 38 E HA 0.166 4.516 4.350 -0.000 0.000 0.282 38 E C -0.893 175.729 176.600 0.036 0.000 1.015 38 E CA -0.992 55.425 56.400 0.029 0.000 0.823 38 E CB 1.017 30.737 29.700 0.032 0.000 1.081 38 E HN 0.166 nan 8.360 nan 0.000 0.396 39 K N 3.338 123.765 120.400 0.044 0.000 2.441 39 K HA -0.108 4.212 4.320 -0.000 0.000 0.256 39 K C -1.942 174.698 176.600 0.066 0.000 1.051 39 K CA -0.063 56.258 56.287 0.055 0.000 1.154 39 K CB -0.358 32.184 32.500 0.069 0.000 0.768 39 K HN 0.508 nan 8.250 nan 0.000 0.482 40 P HA -0.058 nan 4.420 nan 0.000 0.271 40 P C -0.337 177.036 177.300 0.122 0.000 1.233 40 P CA 0.059 63.195 63.100 0.060 0.000 0.764 40 P CB 0.695 32.420 31.700 0.042 0.000 0.825 41 Q N 3.761 123.608 119.800 0.078 0.000 2.239 41 Q HA 0.089 4.429 4.340 -0.000 0.000 0.219 41 Q C -0.021 175.755 176.000 -0.373 0.000 0.901 41 Q CA 0.038 55.901 55.803 0.100 0.000 0.949 41 Q CB -0.267 28.496 28.738 0.041 0.000 1.038 41 Q HN 0.474 nan 8.270 nan 0.000 0.458 42 K N -1.542 118.679 120.400 -0.298 0.000 2.575 42 K HA 0.802 5.122 4.320 -0.000 0.000 0.279 42 K C -1.051 175.441 176.600 -0.179 0.000 0.969 42 K CA -0.721 55.248 56.287 -0.530 0.000 0.868 42 K CB 1.810 34.108 32.500 -0.336 0.000 1.457 42 K HN 0.070 nan 8.250 nan 0.000 0.426 43 G N 1.285 109.989 108.800 -0.160 0.000 2.556 43 G HA2 0.267 4.227 3.960 -0.000 0.000 0.294 43 G HA3 0.267 4.227 3.960 -0.000 0.000 0.294 43 G C -1.781 173.133 174.900 0.024 0.000 1.516 43 G CA -1.065 44.044 45.100 0.014 0.000 0.824 43 G HN 0.408 nan 8.290 nan 0.000 0.535 44 K N 0.391 120.815 120.400 0.040 0.000 2.350 44 K HA 0.370 4.690 4.320 -0.000 0.000 0.279 44 K C 0.367 177.010 176.600 0.072 0.000 1.027 44 K CA -0.425 55.886 56.287 0.041 0.000 0.969 44 K CB 1.721 34.242 32.500 0.036 0.000 0.954 44 K HN 0.233 nan 8.250 nan 0.000 0.474 45 V N 5.592 125.540 119.914 0.055 0.000 2.450 45 V HA -0.037 4.083 4.120 -0.000 0.000 0.281 45 V C 1.255 177.377 176.094 0.047 0.000 1.019 45 V CA 0.559 62.894 62.300 0.059 0.000 1.062 45 V CB -0.079 31.768 31.823 0.040 0.000 0.979 45 V HN 0.702 nan 8.190 nan 0.000 0.477 46 I N 3.590 124.190 120.570 0.049 0.000 3.860 46 I HA 0.399 4.569 4.170 -0.000 0.000 0.319 46 I C 0.937 177.043 176.117 -0.018 0.000 1.279 46 I CA 0.620 61.933 61.300 0.021 0.000 1.220 46 I CB 0.178 38.192 38.000 0.024 0.000 1.027 46 I HN 0.732 nan 8.210 nan 0.000 0.428 47 A N 0.023 122.837 122.820 -0.010 0.000 2.540 47 A HA 0.787 5.107 4.320 -0.000 0.000 0.291 47 A C -1.487 176.093 177.584 -0.006 0.000 1.083 47 A CA -0.442 51.583 52.037 -0.021 0.000 0.650 47 A CB 1.600 20.573 19.000 -0.047 0.000 1.292 47 A HN -0.192 nan 8.150 nan 0.000 0.435 48 V N -0.245 119.664 119.914 -0.008 0.000 2.969 48 V HA 0.661 4.781 4.120 -0.000 0.000 0.304 48 V C 0.781 176.872 176.094 -0.006 0.000 1.192 48 V CA -0.056 62.243 62.300 -0.002 0.000 0.962 48 V CB 1.968 33.793 31.823 0.002 0.000 1.045 48 V HN 1.745 nan 8.190 nan 0.000 0.428 49 G N 1.438 110.236 108.800 -0.003 0.000 2.508 49 G HA2 0.420 4.380 3.960 -0.000 0.000 0.278 49 G HA3 0.420 4.380 3.960 -0.000 0.000 0.278 49 G C 0.901 175.799 174.900 -0.003 0.000 1.389 49 G CA 0.631 45.728 45.100 -0.005 0.000 1.050 49 G HN 0.679 nan 8.290 nan 0.000 0.522 50 T N -0.516 114.036 114.554 -0.003 0.000 2.851 50 T HA 0.400 4.750 4.350 -0.000 0.000 0.262 50 T C 1.050 175.750 174.700 -0.000 0.000 1.043 50 T CA 1.494 63.592 62.100 -0.002 0.000 1.140 50 T CB -0.390 68.477 68.868 -0.003 0.000 0.872 50 T HN 1.710 nan 8.240 nan 0.000 0.446 51 G N 0.880 109.680 108.800 0.000 0.000 2.354 51 G HA2 0.044 4.004 3.960 -0.000 0.000 0.582 51 G HA3 0.044 4.004 3.960 -0.000 0.000 0.582 51 G C -1.509 173.392 174.900 0.002 0.000 1.316 51 G CA -1.312 43.789 45.100 0.002 0.000 0.995 51 G HN 0.316 nan 8.290 nan 0.000 0.573 52 R N -0.549 119.953 120.500 0.003 0.000 2.401 52 R HA 0.398 4.738 4.340 -0.000 0.000 0.299 52 R C 0.085 176.387 176.300 0.002 0.000 1.064 52 R CA -0.411 55.690 56.100 0.003 0.000 1.000 52 R CB 1.130 31.433 30.300 0.004 0.000 0.973 52 R HN 0.307 nan 8.270 nan 0.000 0.438 53 V N 6.510 126.425 119.914 0.002 0.000 2.356 53 V HA 0.093 4.213 4.120 -0.000 0.000 0.258 53 V C 0.735 176.830 176.094 0.002 0.000 1.065 53 V CA -0.213 62.088 62.300 0.002 0.000 0.935 53 V CB 0.003 31.826 31.823 0.001 0.000 1.061 53 V HN 0.573 nan 8.190 nan 0.000 0.484 54 L N 3.610 124.834 121.223 0.002 0.000 2.474 54 L HA 0.194 4.534 4.340 -0.000 0.000 0.259 54 L C 1.619 178.491 176.870 0.002 0.000 1.232 54 L CA -0.120 54.721 54.840 0.002 0.000 0.821 54 L CB 0.184 42.245 42.059 0.002 0.000 1.108 54 L HN 0.573 nan 8.230 nan 0.000 0.495 55 E N 0.358 120.559 120.200 0.002 0.000 2.510 55 E HA -0.129 4.221 4.350 -0.000 0.000 0.202 55 E C 0.117 176.718 176.600 0.002 0.000 1.072 55 E CA 0.474 56.875 56.400 0.002 0.000 0.883 55 E CB -0.168 29.533 29.700 0.002 0.000 0.818 55 E HN 0.457 nan 8.360 nan 0.000 0.548 56 N N -0.047 118.654 118.700 0.001 0.000 2.275 56 N HA 0.072 4.812 4.740 -0.000 0.000 0.236 56 N C 0.824 176.335 175.510 0.001 0.000 1.154 56 N CA 0.563 53.613 53.050 0.001 0.000 0.866 56 N CB 1.314 39.802 38.487 0.001 0.000 1.093 56 N HN 0.222 nan 8.380 nan 0.000 0.515 57 G N 1.130 109.931 108.800 0.001 0.000 2.205 57 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.269 57 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.269 57 G C 0.142 175.043 174.900 0.001 0.000 0.977 57 G CA 0.550 45.650 45.100 0.001 0.000 0.652 57 G HN 0.511 nan 8.290 nan 0.000 0.539 58 Q N 0.415 120.215 119.800 0.001 0.000 2.257 58 Q HA 0.494 4.834 4.340 -0.000 0.000 0.255 58 Q C 1.095 177.096 176.000 0.001 0.000 0.920 58 Q CA -1.053 54.751 55.803 0.001 0.000 0.927 58 Q CB 0.630 29.369 28.738 0.001 0.000 1.229 58 Q HN 0.297 nan 8.270 nan 0.000 0.433 59 R N 1.209 121.710 120.500 0.001 0.000 3.064 59 R HA 0.305 4.645 4.340 -0.000 0.000 0.280 59 R C -0.440 175.861 176.300 0.001 0.000 1.182 59 R CA -0.103 55.997 56.100 0.001 0.000 1.155 59 R CB 0.015 30.315 30.300 0.000 0.000 1.112 59 R HN 0.492 nan 8.270 nan 0.000 0.564 60 V N 1.664 121.579 119.914 0.002 0.000 3.012 60 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 60 V C -2.294 173.802 176.094 0.003 0.000 1.166 60 V CA -1.622 60.680 62.300 0.003 0.000 0.974 60 V CB 2.643 34.468 31.823 0.003 0.000 1.040 60 V HN 0.717 nan 8.190 nan 0.000 0.428 61 P HA 0.265 nan 4.420 nan 0.000 0.276 61 P C -0.850 176.453 177.300 0.005 0.000 1.235 61 P CA -0.121 62.981 63.100 0.003 0.000 0.772 61 P CB 0.796 32.497 31.700 0.003 0.000 0.871 62 L N 4.226 125.452 121.223 0.005 0.000 2.363 62 L HA 0.066 4.406 4.340 -0.000 0.000 0.286 62 L C 1.728 178.603 176.870 0.008 0.000 1.106 62 L CA -0.363 54.481 54.840 0.007 0.000 0.859 62 L CB 0.043 42.106 42.059 0.008 0.000 1.223 62 L HN 0.353 nan 8.230 nan 0.000 0.446 63 E N 1.745 121.950 120.200 0.009 0.000 2.432 63 E HA -0.204 4.146 4.350 -0.000 0.000 0.215 63 E C 0.243 176.848 176.600 0.008 0.000 1.082 63 E CA 1.006 57.410 56.400 0.008 0.000 0.861 63 E CB -0.262 29.444 29.700 0.010 0.000 0.755 63 E HN 0.367 nan 8.360 nan 0.000 0.499 64 V N 0.745 120.665 119.914 0.010 0.000 2.709 64 V HA 0.215 4.335 4.120 -0.000 0.000 0.308 64 V C 0.031 176.131 176.094 0.009 0.000 1.062 64 V CA -0.901 61.405 62.300 0.009 0.000 0.901 64 V CB 2.481 34.313 31.823 0.014 0.000 1.003 64 V HN -0.123 nan 8.190 nan 0.000 0.425 65 K N 2.040 122.443 120.400 0.006 0.000 2.118 65 K HA 0.419 4.739 4.320 -0.000 0.000 0.264 65 K C 0.182 176.786 176.600 0.007 0.000 1.000 65 K CA -0.571 55.720 56.287 0.005 0.000 0.929 65 K CB 1.605 34.107 32.500 0.003 0.000 1.021 65 K HN 0.803 nan 8.250 nan 0.000 0.463 66 E N 0.037 120.241 120.200 0.007 0.000 2.468 66 E HA -0.117 4.233 4.350 -0.000 0.000 0.263 66 E C 0.888 177.493 176.600 0.009 0.000 1.192 66 E CA 1.198 57.603 56.400 0.008 0.000 1.016 66 E CB 0.228 29.930 29.700 0.004 0.000 0.980 66 E HN 0.713 nan 8.360 nan 0.000 0.467 67 G N 2.426 111.233 108.800 0.012 0.000 2.507 67 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.240 67 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.240 67 G C 0.275 175.180 174.900 0.008 0.000 1.119 67 G CA 0.442 45.548 45.100 0.011 0.000 0.664 67 G HN 0.712 nan 8.290 nan 0.000 0.516 68 D N 0.973 121.376 120.400 0.005 0.000 2.341 68 D HA 0.305 4.945 4.640 -0.000 0.000 0.233 68 D C 0.952 177.249 176.300 -0.005 0.000 1.270 68 D CA 1.057 55.056 54.000 -0.002 0.000 0.883 68 D CB 0.306 41.105 40.800 -0.002 0.000 1.207 68 D HN 0.528 nan 8.370 nan 0.000 0.471 69 I N 0.278 120.835 120.570 -0.022 0.000 2.436 69 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 69 I C 0.166 176.237 176.117 -0.077 0.000 1.010 69 I CA -1.016 60.258 61.300 -0.044 0.000 1.098 69 I CB 1.686 39.656 38.000 -0.050 0.000 1.266 69 I HN -0.012 nan 8.210 nan 0.000 0.434 70 V N 3.588 123.433 119.914 -0.116 0.000 2.850 70 V HA 0.682 4.802 4.120 -0.000 0.000 0.315 70 V C -0.251 175.602 176.094 -0.402 0.000 1.064 70 V CA -0.763 61.434 62.300 -0.171 0.000 0.979 70 V CB 2.041 33.829 31.823 -0.059 0.000 1.039 70 V HN 0.484 nan 8.190 nan 0.000 0.452 71 V N 4.550 124.261 119.914 -0.337 0.000 2.350 71 V HA 0.614 4.734 4.120 -0.000 0.000 0.285 71 V C -0.370 175.556 176.094 -0.279 0.000 1.014 71 V CA -0.171 61.886 62.300 -0.404 0.000 0.831 71 V CB 0.516 32.221 31.823 -0.197 0.000 1.000 71 V HN 0.884 nan 8.190 nan 0.000 0.433 72 F N 2.496 122.412 119.950 -0.057 0.000 2.746 72 F HA 0.985 5.512 4.527 -0.000 0.000 0.378 72 F C 0.349 176.074 175.800 -0.124 0.000 1.165 72 F CA -2.102 55.843 58.000 -0.092 0.000 1.089 72 F CB 0.506 39.443 39.000 -0.105 0.000 1.439 72 F HN 0.448 nan 8.300 nan 0.000 0.516 73 A N 0.365 123.250 122.820 0.109 0.000 2.302 73 A HA 0.395 4.715 4.320 -0.000 0.000 0.285 73 A C 1.031 178.537 177.584 -0.130 0.000 1.105 73 A CA -0.607 51.365 52.037 -0.108 0.000 0.816 73 A CB 0.313 19.059 19.000 -0.423 0.000 1.067 73 A HN 0.848 nan 8.150 nan 0.000 0.489 74 K N 0.066 120.456 120.400 -0.016 0.000 2.077 74 K HA -0.196 4.124 4.320 -0.000 0.000 0.213 74 K C 0.060 176.655 176.600 -0.008 0.000 1.051 74 K CA 2.111 58.434 56.287 0.059 0.000 0.929 74 K CB -0.592 31.988 32.500 0.133 0.000 0.715 74 K HN 0.809 nan 8.250 nan 0.000 0.451 75 Y N -0.211 120.088 120.300 -0.001 0.000 2.359 75 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 75 Y C 0.446 176.288 175.900 -0.098 0.000 1.058 75 Y CA -0.794 57.282 58.100 -0.040 0.000 1.244 75 Y CB 1.059 39.506 38.460 -0.023 0.000 1.187 75 Y HN -0.024 nan 8.280 nan 0.000 0.510 76 G N 1.888 110.595 108.800 -0.154 0.000 3.195 76 G HA2 0.557 4.517 3.960 -0.000 0.000 0.217 76 G HA3 0.557 4.517 3.960 -0.000 0.000 0.217 76 G C -0.209 174.610 174.900 -0.134 0.000 1.166 76 G CA -0.620 44.315 45.100 -0.275 0.000 0.812 76 G HN 0.977 nan 8.290 nan 0.000 0.617 77 G N -1.055 107.643 108.800 -0.170 0.000 2.588 77 G HA2 0.439 4.399 3.960 -0.000 0.000 0.278 77 G HA3 0.439 4.399 3.960 -0.000 0.000 0.278 77 G C 0.081 174.947 174.900 -0.056 0.000 1.307 77 G CA 0.066 45.114 45.100 -0.087 0.000 1.016 77 G HN 0.559 nan 8.290 nan 0.000 0.503 78 T N 1.035 115.573 114.554 -0.028 0.000 2.902 78 T HA 0.180 4.530 4.350 -0.000 0.000 0.301 78 T C 0.153 174.852 174.700 -0.002 0.000 1.012 78 T CA 0.606 62.700 62.100 -0.010 0.000 1.151 78 T CB 0.532 69.400 68.868 -0.001 0.000 0.946 78 T HN 0.415 nan 8.240 nan 0.000 0.542 79 E N 1.967 122.170 120.200 0.005 0.000 2.191 79 E HA 0.546 4.896 4.350 -0.000 0.000 0.278 79 E C -0.639 175.984 176.600 0.038 0.000 0.972 79 E CA -0.617 55.796 56.400 0.021 0.000 0.804 79 E CB 1.164 30.866 29.700 0.004 0.000 1.110 79 E HN 0.359 nan 8.360 nan 0.000 0.394 80 I N 1.231 121.847 120.570 0.076 0.000 3.095 80 I HA 0.210 4.380 4.170 -0.000 0.000 0.310 80 I C -0.635 175.559 176.117 0.129 0.000 1.196 80 I CA -0.602 60.749 61.300 0.085 0.000 0.985 80 I CB 2.151 40.200 38.000 0.082 0.000 1.250 80 I HN 0.357 nan 8.210 nan 0.000 0.446 81 E N 3.150 123.411 120.200 0.103 0.000 2.145 81 E HA 0.502 4.852 4.350 -0.000 0.000 0.270 81 E C -0.818 175.865 176.600 0.138 0.000 0.906 81 E CA -0.358 56.108 56.400 0.111 0.000 0.761 81 E CB 1.795 31.524 29.700 0.048 0.000 1.116 81 E HN 0.386 nan 8.360 nan 0.000 0.408 82 I N 3.354 124.061 120.570 0.228 0.000 2.204 82 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 82 I C 0.382 176.565 176.117 0.110 0.000 1.112 82 I CA 0.039 61.435 61.300 0.160 0.000 1.502 82 I CB -0.282 37.821 38.000 0.172 0.000 1.499 82 I HN 0.669 nan 8.210 nan 0.000 0.661 83 D N 3.543 123.986 120.400 0.072 0.000 2.845 83 D HA -0.216 4.424 4.640 -0.000 0.000 0.229 83 D C 0.983 177.315 176.300 0.053 0.000 1.170 83 D CA 1.430 55.459 54.000 0.049 0.000 0.717 83 D CB -0.377 40.444 40.800 0.036 0.000 1.073 83 D HN 0.837 nan 8.370 nan 0.000 0.424 84 G N -1.430 107.411 108.800 0.068 0.000 4.276 84 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.178 84 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.178 84 G C 0.071 174.996 174.900 0.042 0.000 0.785 84 G CA -0.088 45.046 45.100 0.056 0.000 0.853 84 G HN 0.214 nan 8.290 nan 0.000 0.428 85 E N 0.117 120.357 120.200 0.067 0.000 2.445 85 E HA 0.334 4.684 4.350 -0.000 0.000 0.279 85 E C -1.315 175.153 176.600 -0.221 0.000 1.018 85 E CA -0.569 55.766 56.400 -0.109 0.000 0.816 85 E CB 1.899 31.465 29.700 -0.223 0.000 1.356 85 E HN 0.465 nan 8.360 nan 0.000 0.462 86 E N 0.965 120.890 120.200 -0.458 0.000 2.175 86 E HA 0.578 4.928 4.350 -0.000 0.000 0.278 86 E C -1.136 175.090 176.600 -0.622 0.000 0.969 86 E CA -0.489 55.707 56.400 -0.339 0.000 0.796 86 E CB 0.990 30.581 29.700 -0.181 0.000 1.104 86 E HN 0.321 nan 8.360 nan 0.000 0.395 87 Y N 0.881 121.185 120.300 0.006 0.000 2.553 87 Y HA 0.388 4.938 4.550 -0.000 0.000 0.347 87 Y C -0.662 175.234 175.900 -0.007 0.000 1.019 87 Y CA -1.276 56.828 58.100 0.008 0.000 1.032 87 Y CB 2.236 40.701 38.460 0.008 0.000 1.284 87 Y HN 0.325 nan 8.280 nan 0.000 0.466 88 V N 4.059 124.058 119.914 0.142 0.000 2.328 88 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 88 V C -0.131 175.970 176.094 0.010 0.000 1.021 88 V CA -0.660 61.654 62.300 0.023 0.000 0.838 88 V CB 0.666 32.446 31.823 -0.070 0.000 0.999 88 V HN 0.589 nan 8.190 nan 0.000 0.447 89 I N 6.636 127.203 120.570 -0.004 0.000 2.278 89 I HA 0.236 4.406 4.170 -0.000 0.000 0.296 89 I C -0.227 175.860 176.117 -0.050 0.000 1.121 89 I CA 0.084 61.377 61.300 -0.012 0.000 1.267 89 I CB 0.438 38.435 38.000 -0.004 0.000 1.447 89 I HN 0.441 nan 8.210 nan 0.000 0.509 90 L N 4.666 125.853 121.223 -0.060 0.000 2.544 90 L HA 0.523 4.863 4.340 -0.000 0.000 0.256 90 L C 0.360 177.210 176.870 -0.034 0.000 1.097 90 L CA -0.233 54.556 54.840 -0.084 0.000 0.812 90 L CB 0.975 42.955 42.059 -0.133 0.000 1.440 90 L HN 0.347 nan 8.230 nan 0.000 0.496 91 S N -1.381 114.302 115.700 -0.029 0.000 2.526 91 S HA 0.226 4.696 4.470 -0.000 0.000 0.293 91 S C 0.663 175.266 174.600 0.006 0.000 1.092 91 S CA -0.601 57.595 58.200 -0.007 0.000 0.980 91 S CB 1.696 64.892 63.200 -0.007 0.000 1.048 91 S HN 0.634 nan 8.310 nan 0.000 0.483 92 E N 2.295 122.503 120.200 0.013 0.000 2.136 92 E HA -0.315 4.035 4.350 -0.000 0.000 0.208 92 E C 2.038 178.651 176.600 0.021 0.000 1.035 92 E CA 1.736 58.149 56.400 0.020 0.000 0.838 92 E CB -0.058 29.652 29.700 0.016 0.000 0.748 92 E HN 0.575 nan 8.360 nan 0.000 0.459 93 R N 0.443 120.952 120.500 0.015 0.000 2.134 93 R HA -0.205 4.135 4.340 -0.000 0.000 0.248 93 R C 0.501 176.812 176.300 0.017 0.000 1.143 93 R CA 2.291 58.401 56.100 0.016 0.000 0.957 93 R CB -0.251 30.058 30.300 0.015 0.000 0.867 93 R HN 0.159 nan 8.270 nan 0.000 0.441 94 D N 0.046 120.451 120.400 0.007 0.000 2.676 94 D HA 0.156 4.796 4.640 -0.000 0.000 0.239 94 D C -0.841 175.487 176.300 0.047 0.000 1.213 94 D CA 0.262 54.258 54.000 -0.006 0.000 0.835 94 D CB 0.186 40.945 40.800 -0.069 0.000 1.009 94 D HN 0.157 nan 8.370 nan 0.000 0.479 95 L N 1.031 122.293 121.223 0.066 0.000 2.316 95 L HA 0.340 4.680 4.340 -0.000 0.000 0.280 95 L C 0.734 177.640 176.870 0.060 0.000 1.006 95 L CA -0.445 54.457 54.840 0.103 0.000 0.836 95 L CB 1.752 43.859 42.059 0.081 0.000 1.221 95 L HN 0.033 nan 8.230 nan 0.000 0.418 96 L N 3.169 124.425 121.223 0.056 0.000 2.592 96 L HA 0.506 4.846 4.340 -0.000 0.000 0.227 96 L C 0.638 177.506 176.870 -0.005 0.000 1.127 96 L CA 0.096 54.948 54.840 0.020 0.000 0.884 96 L CB -0.090 41.980 42.059 0.018 0.000 1.065 96 L HN 0.766 nan 8.230 nan 0.000 0.457 97 A N -0.782 122.029 122.820 -0.016 0.000 2.441 97 A HA 0.530 4.850 4.320 -0.000 0.000 0.295 97 A C -1.618 175.941 177.584 -0.041 0.000 0.992 97 A CA -0.524 51.496 52.037 -0.029 0.000 0.603 97 A CB 0.745 19.720 19.000 -0.041 0.000 1.385 97 A HN -0.251 nan 8.150 nan 0.000 0.470 98 V N 1.288 121.180 119.914 -0.037 0.000 2.407 98 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 98 V C -0.036 176.032 176.094 -0.043 0.000 1.018 98 V CA -0.349 61.929 62.300 -0.037 0.000 0.842 98 V CB 1.134 32.944 31.823 -0.020 0.000 0.996 98 V HN 0.731 nan 8.190 nan 0.000 0.426 99 L N 4.968 126.157 121.223 -0.057 0.000 2.456 99 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 99 L C 0.308 177.156 176.870 -0.037 0.000 1.189 99 L CA 0.622 55.429 54.840 -0.055 0.000 0.846 99 L CB 0.474 42.490 42.059 -0.071 0.000 1.111 99 L HN 0.722 nan 8.230 nan 0.000 0.475 100 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 100 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481