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 3ko0_1_K DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.003 19.000 0.006 0.000 0.831 3 C N 2.112 121.417 119.300 0.008 0.000 2.301 3 C HA 0.539 5.000 4.460 0.001 0.000 0.313 3 C C -1.494 173.502 174.990 0.010 0.000 1.121 3 C CA -0.745 58.277 59.018 0.007 0.000 1.507 3 C CB 0.698 28.442 27.740 0.006 0.000 1.975 3 C HN 0.459 nan 8.230 nan 0.000 0.425 4 P HA -0.125 nan 4.420 nan 0.000 0.218 4 P C 1.580 178.888 177.300 0.013 0.000 1.148 4 P CA 0.771 63.879 63.100 0.013 0.000 0.822 4 P CB 0.213 31.920 31.700 0.012 0.000 0.784 5 L N 0.026 121.253 121.223 0.007 0.000 2.131 5 L HA -0.049 4.291 4.340 0.001 0.000 0.206 5 L C 2.019 178.897 176.870 0.013 0.000 1.087 5 L CA 1.817 56.660 54.840 0.006 0.000 0.767 5 L CB -1.084 40.973 42.059 -0.004 0.000 0.917 5 L HN -0.101 nan 8.230 nan 0.000 0.441 6 E N -0.499 119.709 120.200 0.014 0.000 2.106 6 E HA -0.219 4.131 4.350 0.001 0.000 0.192 6 E C 2.024 178.640 176.600 0.027 0.000 0.984 6 E CA 1.160 57.571 56.400 0.018 0.000 0.806 6 E CB -0.041 29.667 29.700 0.013 0.000 0.750 6 E HN 0.497 nan 8.360 nan 0.000 0.458 7 K N 0.602 121.018 120.400 0.027 0.000 2.097 7 K HA -0.088 4.233 4.320 0.001 0.000 0.206 7 K C 2.121 178.748 176.600 0.046 0.000 1.049 7 K CA 1.101 57.409 56.287 0.034 0.000 0.933 7 K CB -0.060 32.458 32.500 0.030 0.000 0.717 7 K HN 0.037 nan 8.250 nan 0.000 0.442 8 A N 1.211 124.055 122.820 0.041 0.000 1.929 8 A HA -0.052 4.268 4.320 0.001 0.000 0.216 8 A C 2.086 179.708 177.584 0.063 0.000 1.176 8 A CA 0.946 53.011 52.037 0.047 0.000 0.628 8 A CB -0.476 18.542 19.000 0.030 0.000 0.816 8 A HN 0.127 nan 8.150 nan 0.000 0.444 9 L N -0.440 120.818 121.223 0.058 0.000 2.083 9 L HA -0.194 4.146 4.340 0.001 0.000 0.209 9 L C 2.398 179.333 176.870 0.108 0.000 1.083 9 L CA 1.656 56.544 54.840 0.080 0.000 0.752 9 L CB -0.490 41.605 42.059 0.061 0.000 0.899 9 L HN 0.428 nan 8.230 nan 0.000 0.433 10 D N -0.088 120.363 120.400 0.084 0.000 2.084 10 D HA -0.165 4.476 4.640 0.001 0.000 0.194 10 D C 2.150 178.523 176.300 0.122 0.000 0.990 10 D CA 1.317 55.369 54.000 0.088 0.000 0.826 10 D CB 0.010 40.845 40.800 0.058 0.000 0.971 10 D HN 0.009 nan 8.370 nan 0.000 0.453 11 V N 0.912 120.895 119.914 0.116 0.000 2.332 11 V HA -0.277 3.844 4.120 0.001 0.000 0.248 11 V C 2.615 178.835 176.094 0.210 0.000 1.055 11 V CA 2.067 64.451 62.300 0.139 0.000 1.038 11 V CB -0.649 31.240 31.823 0.110 0.000 0.651 11 V HN 0.390 nan 8.190 nan 0.000 0.450 12 M N -0.233 119.498 119.600 0.218 0.000 2.086 12 M HA -0.150 4.330 4.480 0.001 0.000 0.261 12 M C 2.100 178.702 176.300 0.503 0.000 1.067 12 M CA 2.100 57.590 55.300 0.316 0.000 1.116 12 M CB -0.134 32.592 32.600 0.209 0.000 1.348 12 M HN 0.214 nan 8.290 nan 0.000 0.407 13 V N 0.194 120.362 119.914 0.423 0.000 2.358 13 V HA -0.210 3.911 4.120 0.001 0.000 0.246 13 V C 2.305 178.665 176.094 0.444 0.000 1.047 13 V CA 2.112 64.700 62.300 0.479 0.000 1.035 13 V CB -0.824 31.151 31.823 0.253 0.000 0.658 13 V HN 0.544 nan 8.190 nan 0.000 0.452 14 S N -0.415 115.466 115.700 0.302 0.000 2.428 14 S HA -0.138 4.332 4.470 0.001 0.000 0.230 14 S C 2.037 176.789 174.600 0.253 0.000 1.014 14 S CA 1.516 59.864 58.200 0.246 0.000 0.957 14 S CB -0.272 63.012 63.200 0.141 0.000 0.784 14 S HN 0.671 nan 8.310 nan 0.000 0.499 15 T N 1.999 116.724 114.554 0.284 0.000 2.777 15 T HA -0.020 4.330 4.350 0.001 0.000 0.266 15 T C 1.394 176.250 174.700 0.260 0.000 1.040 15 T CA 0.944 63.212 62.100 0.280 0.000 1.141 15 T CB -0.482 68.593 68.868 0.343 0.000 0.868 15 T HN 0.393 nan 8.240 nan 0.000 0.444 16 F N 2.161 122.126 119.950 0.025 0.000 2.063 16 F HA -0.308 4.220 4.527 0.001 0.000 0.298 16 F C 2.437 178.125 175.800 -0.187 0.000 1.105 16 F CA 1.815 59.625 58.000 -0.316 0.000 1.215 16 F CB -0.369 38.327 39.000 -0.506 0.000 0.972 16 F HN 0.338 nan 8.300 nan 0.000 0.483 17 H N -0.415 118.750 119.070 0.158 0.000 2.529 17 H HA -0.062 4.494 4.556 0.001 0.000 0.277 17 H C 2.196 177.479 175.328 -0.075 0.000 0.999 17 H CA 1.141 57.226 56.048 0.061 0.000 1.256 17 H CB -0.272 29.584 29.762 0.156 0.000 1.402 17 H HN 0.381 nan 8.280 nan 0.000 0.566 18 K N 0.675 121.051 120.400 -0.040 0.000 2.147 18 K HA -0.173 4.147 4.320 0.001 0.000 0.205 18 K C 0.980 177.296 176.600 -0.474 0.000 1.049 18 K CA 1.449 57.565 56.287 -0.284 0.000 0.936 18 K CB 0.124 32.381 32.500 -0.406 0.000 0.722 18 K HN 0.198 nan 8.250 nan 0.000 0.446 19 Y N -0.496 119.703 120.300 -0.170 0.000 2.559 19 Y HA 0.035 4.585 4.550 0.001 0.000 0.279 19 Y C 2.633 178.364 175.900 -0.282 0.000 1.117 19 Y CA 0.639 58.615 58.100 -0.206 0.000 1.263 19 Y CB 0.005 38.340 38.460 -0.208 0.000 1.230 19 Y HN 0.166 nan 8.280 nan 0.000 0.528 20 S N -0.415 115.091 115.700 -0.324 0.000 2.419 20 S HA -0.102 4.368 4.470 0.001 0.000 0.233 20 S C 2.097 176.570 174.600 -0.212 0.000 1.016 20 S CA 1.247 59.203 58.200 -0.408 0.000 0.974 20 S CB -0.916 61.798 63.200 -0.810 0.000 0.786 20 S HN 0.405 nan 8.310 nan 0.000 0.492 21 G N 0.911 109.619 108.800 -0.154 0.000 2.920 21 G HA2 0.102 4.062 3.960 0.001 0.000 0.208 21 G HA3 0.102 4.062 3.960 0.001 0.000 0.208 21 G C 1.356 176.185 174.900 -0.118 0.000 1.159 21 G CA -0.037 44.986 45.100 -0.128 0.000 0.784 21 G HN 0.564 nan 8.290 nan 0.000 0.535 22 K N 0.196 120.533 120.400 -0.105 0.000 2.097 22 K HA 0.040 4.360 4.320 0.001 0.000 0.205 22 K C 0.543 177.098 176.600 -0.075 0.000 1.050 22 K CA 0.984 57.222 56.287 -0.081 0.000 0.938 22 K CB 0.075 32.541 32.500 -0.056 0.000 0.718 22 K HN 0.612 nan 8.250 nan 0.000 0.442 23 E N -1.150 119.001 120.200 -0.082 0.000 2.392 23 E HA 0.444 4.794 4.350 0.001 0.000 0.279 23 E C 0.015 176.567 176.600 -0.080 0.000 0.964 23 E CA -0.769 55.588 56.400 -0.073 0.000 0.777 23 E CB 1.637 31.303 29.700 -0.057 0.000 1.249 23 E HN 0.077 nan 8.360 nan 0.000 0.449 24 G N 2.306 111.064 108.800 -0.070 0.000 2.596 24 G HA2 -0.336 3.625 3.960 0.001 0.000 0.295 24 G HA3 -0.336 3.625 3.960 0.001 0.000 0.295 24 G C -0.268 174.580 174.900 -0.087 0.000 1.240 24 G CA 0.387 45.449 45.100 -0.063 0.000 0.985 24 G HN 0.816 nan 8.290 nan 0.000 0.555 25 D N 1.487 121.847 120.400 -0.067 0.000 2.451 25 D HA 0.095 4.735 4.640 0.001 0.000 0.254 25 D C 1.729 177.933 176.300 -0.160 0.000 1.204 25 D CA 0.298 54.249 54.000 -0.081 0.000 0.896 25 D CB 0.452 41.254 40.800 0.004 0.000 1.136 25 D HN 0.474 nan 8.370 nan 0.000 0.499 26 K N 2.824 123.015 120.400 -0.347 0.000 2.442 26 K HA -0.124 4.196 4.320 0.001 0.000 0.198 26 K C 0.646 176.979 176.600 -0.446 0.000 1.044 26 K CA 0.787 56.770 56.287 -0.505 0.000 0.948 26 K CB 0.151 32.134 32.500 -0.862 0.000 0.762 26 K HN 0.427 nan 8.250 nan 0.000 0.472 27 F N 0.599 120.614 119.950 0.109 0.000 2.683 27 F HA 0.290 4.817 4.527 0.001 0.000 0.306 27 F C -0.068 175.905 175.800 0.287 0.000 1.102 27 F CA -0.338 57.798 58.000 0.226 0.000 1.244 27 F CB 0.425 39.561 39.000 0.227 0.000 1.029 27 F HN -0.308 nan 8.300 nan 0.000 0.545 28 K N 0.535 121.064 120.400 0.214 0.000 2.508 28 K HA 0.593 4.913 4.320 0.001 0.000 0.260 28 K C -1.140 175.430 176.600 -0.050 0.000 0.949 28 K CA -0.816 55.589 56.287 0.197 0.000 0.834 28 K CB 2.955 35.564 32.500 0.181 0.000 1.365 28 K HN -0.110 nan 8.250 nan 0.000 0.437 29 L N 3.360 124.530 121.223 -0.088 0.000 2.281 29 L HA 0.229 4.569 4.340 0.001 0.000 0.285 29 L C 0.412 177.246 176.870 -0.061 0.000 1.074 29 L CA -0.770 53.979 54.840 -0.152 0.000 0.817 29 L CB 0.179 42.134 42.059 -0.173 0.000 1.168 29 L HN 0.692 nan 8.230 nan 0.000 0.434 30 N N 3.049 121.707 118.700 -0.069 0.000 2.366 30 N HA 0.101 4.842 4.740 0.001 0.000 0.277 30 N C 0.705 176.174 175.510 -0.069 0.000 1.275 30 N CA -0.624 52.396 53.050 -0.050 0.000 0.964 30 N CB 0.452 38.910 38.487 -0.047 0.000 1.167 30 N HN 0.542 nan 8.380 nan 0.000 0.568 31 K N -1.520 118.842 120.400 -0.064 0.000 2.057 31 K HA -0.126 4.194 4.320 0.001 0.000 0.207 31 K C 1.864 178.378 176.600 -0.143 0.000 1.049 31 K CA 1.621 57.858 56.287 -0.084 0.000 0.931 31 K CB -0.520 31.945 32.500 -0.060 0.000 0.714 31 K HN 0.398 nan 8.250 nan 0.000 0.440 32 S N 0.860 116.484 115.700 -0.127 0.000 2.355 32 S HA -0.150 4.320 4.470 0.001 0.000 0.222 32 S C 1.839 176.352 174.600 -0.146 0.000 1.031 32 S CA 1.310 59.423 58.200 -0.146 0.000 0.993 32 S CB -0.245 62.895 63.200 -0.101 0.000 0.859 32 S HN 0.487 nan 8.310 nan 0.000 0.453 33 E N 0.398 120.530 120.200 -0.113 0.000 2.077 33 E HA -0.143 4.208 4.350 0.001 0.000 0.193 33 E C 2.048 178.541 176.600 -0.179 0.000 0.989 33 E CA 1.260 57.601 56.400 -0.100 0.000 0.800 33 E CB -0.279 29.367 29.700 -0.090 0.000 0.746 33 E HN 0.393 nan 8.360 nan 0.000 0.452 34 L N 1.699 122.818 121.223 -0.173 0.000 2.083 34 L HA -0.173 4.168 4.340 0.001 0.000 0.209 34 L C 2.145 178.894 176.870 -0.200 0.000 1.083 34 L CA 1.829 56.571 54.840 -0.165 0.000 0.752 34 L CB -0.251 41.746 42.059 -0.104 0.000 0.899 34 L HN -0.083 nan 8.230 nan 0.000 0.433 35 K N -0.480 119.740 120.400 -0.300 0.000 2.057 35 K HA -0.197 4.123 4.320 0.001 0.000 0.206 35 K C 1.940 178.353 176.600 -0.311 0.000 1.050 35 K CA 1.730 57.723 56.287 -0.489 0.000 0.935 35 K CB -0.087 31.920 32.500 -0.822 0.000 0.715 35 K HN 0.475 nan 8.250 nan 0.000 0.439 36 E N 0.951 120.978 120.200 -0.287 0.000 2.058 36 E HA -0.227 4.123 4.350 0.001 0.000 0.194 36 E C 2.108 178.377 176.600 -0.551 0.000 0.997 36 E CA 1.351 57.581 56.400 -0.282 0.000 0.801 36 E CB -0.171 29.448 29.700 -0.135 0.000 0.746 36 E HN 0.280 nan 8.360 nan 0.000 0.450 37 L N 0.853 121.575 121.223 -0.835 0.000 2.013 37 L HA -0.245 4.096 4.340 0.001 0.000 0.212 37 L C 2.240 178.943 176.870 -0.278 0.000 1.073 37 L CA 1.354 55.650 54.840 -0.907 0.000 0.753 37 L CB -0.110 41.609 42.059 -0.566 0.000 0.890 37 L HN 0.155 nan 8.230 nan 0.000 0.432 38 L N -1.119 120.055 121.223 -0.080 0.000 2.056 38 L HA -0.192 4.148 4.340 0.001 0.000 0.207 38 L C 2.458 179.409 176.870 0.134 0.000 1.078 38 L CA 1.721 56.639 54.840 0.129 0.000 0.749 38 L CB -0.827 41.401 42.059 0.281 0.000 0.901 38 L HN 0.246 nan 8.230 nan 0.000 0.433 39 T N -0.722 113.885 114.554 0.088 0.000 2.867 39 T HA -0.111 4.240 4.350 0.001 0.000 0.268 39 T C 1.972 176.711 174.700 0.065 0.000 1.057 39 T CA 1.184 63.346 62.100 0.104 0.000 1.136 39 T CB -0.042 68.875 68.868 0.082 0.000 0.874 39 T HN 0.305 nan 8.240 nan 0.000 0.466 40 R N 0.099 120.609 120.500 0.016 0.000 2.225 40 R HA 0.178 4.518 4.340 0.001 0.000 0.194 40 R C 1.923 178.279 176.300 0.092 0.000 0.957 40 R CA 0.472 56.610 56.100 0.063 0.000 1.042 40 R CB 0.351 30.715 30.300 0.106 0.000 1.004 40 R HN 0.226 nan 8.270 nan 0.000 0.509 41 E N 0.033 120.279 120.200 0.076 0.000 2.434 41 E HA 0.152 4.503 4.350 0.001 0.000 0.207 41 E C 0.403 177.074 176.600 0.119 0.000 0.929 41 E CA 0.430 56.901 56.400 0.119 0.000 1.001 41 E CB 0.938 30.729 29.700 0.151 0.000 1.016 41 E HN 0.183 nan 8.360 nan 0.000 0.502 42 L N 2.301 123.602 121.223 0.131 0.000 3.059 42 L HA 0.205 4.545 4.340 0.001 0.000 0.298 42 L C -1.774 175.211 176.870 0.193 0.000 1.304 42 L CA -0.892 54.047 54.840 0.164 0.000 0.855 42 L CB 1.357 43.532 42.059 0.194 0.000 1.266 42 L HN -0.125 nan 8.230 nan 0.000 0.572 43 P HA -0.078 nan 4.420 nan 0.000 0.220 43 P C 1.328 178.685 177.300 0.096 0.000 1.148 43 P CA 1.035 64.202 63.100 0.112 0.000 0.803 43 P CB 0.461 32.210 31.700 0.082 0.000 0.782 44 S N -0.509 115.251 115.700 0.100 0.000 2.383 44 S HA -0.120 4.351 4.470 0.001 0.000 0.227 44 S C 1.615 176.276 174.600 0.102 0.000 1.026 44 S CA 0.878 59.125 58.200 0.078 0.000 0.981 44 S CB -1.140 62.102 63.200 0.069 0.000 0.818 44 S HN 0.143 nan 8.310 nan 0.000 0.472 45 F N 2.094 122.063 119.950 0.031 0.000 2.113 45 F HA 0.042 4.569 4.527 0.001 0.000 0.297 45 F C 1.876 177.700 175.800 0.039 0.000 1.103 45 F CA 1.087 59.113 58.000 0.043 0.000 1.248 45 F CB -0.313 38.733 39.000 0.077 0.000 0.999 45 F HN 0.078 nan 8.300 nan 0.000 0.475 46 L N 0.007 121.262 121.223 0.054 0.000 2.046 46 L HA 0.050 4.390 4.340 0.001 0.000 0.208 46 L C 1.398 178.175 176.870 -0.156 0.000 1.077 46 L CA 1.142 55.945 54.840 -0.061 0.000 0.747 46 L CB -1.260 40.863 42.059 0.106 0.000 0.896 46 L HN 0.512 nan 8.230 nan 0.000 0.432 47 G N -2.057 106.690 108.800 -0.089 0.000 2.757 47 G HA2 -0.275 3.686 3.960 0.001 0.000 0.638 47 G HA3 -0.275 3.686 3.960 0.001 0.000 0.638 47 G C 0.331 175.200 174.900 -0.052 0.000 1.344 47 G CA 0.131 45.178 45.100 -0.088 0.000 0.855 47 G HN 0.271 nan 8.290 nan 0.000 0.537 48 K N -1.011 119.362 120.400 -0.046 0.000 2.029 48 K HA 0.517 4.837 4.320 0.001 0.000 0.205 48 K C 3.117 179.704 176.600 -0.021 0.000 1.042 48 K CA 2.790 59.063 56.287 -0.022 0.000 0.949 48 K CB -1.242 31.247 32.500 -0.017 0.000 0.740 48 K HN 1.998 nan 8.250 nan 0.000 0.442 49 R N 0.753 121.229 120.500 -0.040 0.000 2.073 49 R HA -0.062 4.278 4.340 0.001 0.000 0.234 49 R C 1.967 178.247 176.300 -0.034 0.000 1.134 49 R CA 2.412 58.493 56.100 -0.031 0.000 0.952 49 R CB -1.793 28.482 30.300 -0.041 0.000 0.850 49 R HN 1.218 nan 8.270 nan 0.000 0.433 50 T N 0.545 115.035 114.554 -0.107 0.000 3.803 50 T HA -0.186 4.165 4.350 0.001 0.000 0.376 50 T C -0.227 174.414 174.700 -0.097 0.000 0.761 50 T CA 0.650 62.627 62.100 -0.205 0.000 1.962 50 T CB -2.590 66.183 68.868 -0.159 0.000 1.780 50 T HN 0.923 nan 8.240 nan 0.000 0.771 51 D N 0.235 120.583 120.400 -0.087 0.000 2.363 51 D HA 0.109 4.749 4.640 0.001 0.000 0.240 51 D C 1.247 177.586 176.300 0.065 0.000 1.236 51 D CA -0.577 53.431 54.000 0.012 0.000 0.927 51 D CB 0.985 41.776 40.800 -0.014 0.000 1.150 51 D HN 0.352 nan 8.370 nan 0.000 0.458 52 E N 0.356 120.635 120.200 0.132 0.000 2.110 52 E HA -0.154 4.196 4.350 0.001 0.000 0.193 52 E C 1.961 178.629 176.600 0.113 0.000 0.988 52 E CA 1.275 57.783 56.400 0.181 0.000 0.804 52 E CB -0.349 29.425 29.700 0.123 0.000 0.745 52 E HN 0.665 nan 8.360 nan 0.000 0.458 53 A N 1.635 124.481 122.820 0.043 0.000 1.978 53 A HA -0.101 4.220 4.320 0.001 0.000 0.220 53 A C 2.416 179.991 177.584 -0.015 0.000 1.170 53 A CA 1.813 53.859 52.037 0.015 0.000 0.636 53 A CB -0.432 18.567 19.000 -0.002 0.000 0.810 53 A HN 0.273 nan 8.150 nan 0.000 0.448 54 A N -1.372 121.400 122.820 -0.080 0.000 1.930 54 A HA 0.074 4.394 4.320 0.001 0.000 0.217 54 A C 1.967 179.430 177.584 -0.201 0.000 1.175 54 A CA 1.241 53.164 52.037 -0.190 0.000 0.627 54 A CB -0.632 18.166 19.000 -0.338 0.000 0.815 54 A HN 0.502 nan 8.150 nan 0.000 0.443 55 F N -0.812 119.134 119.950 -0.008 0.000 2.206 55 F HA -0.116 4.412 4.527 0.001 0.000 0.298 55 F C 2.643 178.432 175.800 -0.018 0.000 1.090 55 F CA 1.368 59.360 58.000 -0.012 0.000 1.323 55 F CB -0.054 38.937 39.000 -0.015 0.000 1.028 55 F HN 0.236 nan 8.300 nan 0.000 0.492 56 Q N 1.097 120.992 119.800 0.159 0.000 2.119 56 Q HA -0.166 4.175 4.340 0.001 0.000 0.201 56 Q C 2.090 178.119 176.000 0.048 0.000 0.972 56 Q CA 1.478 57.331 55.803 0.084 0.000 0.847 56 Q CB -0.286 28.488 28.738 0.059 0.000 0.903 56 Q HN 0.012 nan 8.270 nan 0.000 0.433 57 K N -0.003 120.415 120.400 0.030 0.000 2.032 57 K HA -0.143 4.177 4.320 0.001 0.000 0.209 57 K C 2.058 178.669 176.600 0.019 0.000 1.048 57 K CA 1.322 57.617 56.287 0.014 0.000 0.927 57 K CB -0.483 32.013 32.500 -0.006 0.000 0.712 57 K HN 0.324 nan 8.250 nan 0.000 0.441 58 L N 0.222 121.460 121.223 0.024 0.000 1.994 58 L HA -0.235 4.105 4.340 0.001 0.000 0.208 58 L C 2.711 179.567 176.870 -0.022 0.000 1.071 58 L CA 1.319 56.164 54.840 0.007 0.000 0.745 58 L CB -0.361 41.718 42.059 0.033 0.000 0.892 58 L HN 0.190 nan 8.230 nan 0.000 0.431 59 M N -0.619 118.989 119.600 0.013 0.000 2.082 59 M HA -0.267 4.214 4.480 0.001 0.000 0.258 59 M C 2.561 178.862 176.300 0.001 0.000 1.069 59 M CA 2.246 57.547 55.300 0.002 0.000 1.102 59 M CB -0.570 32.044 32.600 0.024 0.000 1.336 59 M HN 0.221 nan 8.290 nan 0.000 0.404 60 S N -0.248 115.459 115.700 0.012 0.000 2.370 60 S HA -0.194 4.276 4.470 0.001 0.000 0.226 60 S C 1.771 176.377 174.600 0.010 0.000 1.033 60 S CA 2.066 60.273 58.200 0.013 0.000 1.011 60 S CB -0.685 62.525 63.200 0.016 0.000 0.852 60 S HN 0.768 nan 8.310 nan 0.000 0.457 61 N N 0.360 119.064 118.700 0.008 0.000 2.142 61 N HA 0.012 4.752 4.740 0.001 0.000 0.186 61 N C 1.736 177.248 175.510 0.004 0.000 1.023 61 N CA 1.429 54.487 53.050 0.013 0.000 0.852 61 N CB -0.156 38.347 38.487 0.027 0.000 0.998 61 N HN 0.390 nan 8.380 nan 0.000 0.424 62 L N 0.142 121.348 121.223 -0.028 0.000 2.209 62 L HA -0.025 4.315 4.340 0.001 0.000 0.207 62 L C 0.643 177.516 176.870 0.006 0.000 1.094 62 L CA 0.637 55.457 54.840 -0.034 0.000 0.790 62 L CB -0.243 41.744 42.059 -0.119 0.000 0.932 62 L HN 0.055 nan 8.230 nan 0.000 0.447 63 D N 0.048 120.453 120.400 0.008 0.000 2.896 63 D HA 0.002 4.643 4.640 0.001 0.000 0.240 63 D C 1.409 177.724 176.300 0.025 0.000 1.193 63 D CA 0.005 54.019 54.000 0.023 0.000 0.983 63 D CB 0.400 41.212 40.800 0.021 0.000 1.074 63 D HN 0.090 nan 8.370 nan 0.000 0.496 64 S N 1.097 116.813 115.700 0.026 0.000 2.481 64 S HA -0.182 4.289 4.470 0.001 0.000 0.231 64 S C 1.485 176.100 174.600 0.025 0.000 0.996 64 S CA 0.260 58.475 58.200 0.024 0.000 0.942 64 S CB -0.329 62.885 63.200 0.024 0.000 0.768 64 S HN 0.484 nan 8.310 nan 0.000 0.520 65 N N 1.099 119.817 118.700 0.030 0.000 2.314 65 N HA 0.037 4.777 4.740 0.001 0.000 0.200 65 N C -0.053 175.474 175.510 0.028 0.000 1.135 65 N CA -0.219 52.849 53.050 0.029 0.000 0.835 65 N CB -0.596 37.911 38.487 0.034 0.000 0.989 65 N HN -0.005 nan 8.380 nan 0.000 0.478 66 R N 1.055 121.571 120.500 0.027 0.000 3.251 66 R HA -0.142 4.198 4.340 0.001 0.000 0.249 66 R C -0.686 175.629 176.300 0.025 0.000 0.949 66 R CA 1.101 57.215 56.100 0.024 0.000 0.645 66 R CB -2.211 28.101 30.300 0.020 0.000 1.065 66 R HN 0.729 nan 8.270 nan 0.000 0.452 67 D N -1.648 118.770 120.400 0.030 0.000 2.440 67 D HA 0.065 4.706 4.640 0.001 0.000 0.216 67 D C 0.594 176.911 176.300 0.028 0.000 1.150 67 D CA -0.152 53.867 54.000 0.031 0.000 0.832 67 D CB -0.126 40.698 40.800 0.040 0.000 0.992 67 D HN 0.447 nan 8.370 nan 0.000 0.502 68 N N 0.246 118.961 118.700 0.025 0.000 2.800 68 N HA -0.151 4.590 4.740 0.001 0.000 0.250 68 N C -1.138 174.383 175.510 0.019 0.000 1.078 68 N CA 0.786 53.847 53.050 0.018 0.000 0.804 68 N CB -0.253 38.242 38.487 0.013 0.000 1.135 68 N HN 0.443 nan 8.380 nan 0.000 0.565 69 E N -0.315 119.904 120.200 0.032 0.000 2.408 69 E HA 0.390 4.740 4.350 0.001 0.000 0.275 69 E C -0.738 175.904 176.600 0.069 0.000 0.935 69 E CA -0.742 55.683 56.400 0.042 0.000 0.775 69 E CB 2.375 32.108 29.700 0.055 0.000 1.277 69 E HN -0.016 nan 8.360 nan 0.000 0.455 70 V N 2.518 122.488 119.914 0.093 0.000 2.328 70 V HA 0.122 4.242 4.120 0.001 0.000 0.278 70 V C -0.213 176.051 176.094 0.283 0.000 1.021 70 V CA -0.651 61.739 62.300 0.150 0.000 0.838 70 V CB 0.882 32.784 31.823 0.132 0.000 0.999 70 V HN 0.643 nan 8.190 nan 0.000 0.447 71 D N 2.896 123.439 120.400 0.238 0.000 2.432 71 D HA 0.146 4.786 4.640 0.001 0.000 0.258 71 D C 0.951 177.320 176.300 0.115 0.000 1.146 71 D CA -0.751 53.417 54.000 0.280 0.000 1.015 71 D CB 0.734 41.643 40.800 0.182 0.000 1.107 71 D HN 0.245 nan 8.370 nan 0.000 0.529 72 F N -0.398 119.370 119.950 -0.304 0.000 2.171 72 F HA -0.150 4.377 4.527 0.001 0.000 0.300 72 F C 2.382 178.060 175.800 -0.203 0.000 1.090 72 F CA 1.858 59.417 58.000 -0.735 0.000 1.293 72 F CB -0.138 38.396 39.000 -0.776 0.000 1.013 72 F HN 0.505 nan 8.300 nan 0.000 0.486 73 Q N 0.254 120.002 119.800 -0.087 0.000 2.096 73 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 73 Q C 2.003 177.939 176.000 -0.106 0.000 0.982 73 Q CA 2.214 57.959 55.803 -0.098 0.000 0.850 73 Q CB -0.237 28.505 28.738 0.006 0.000 0.901 73 Q HN 0.579 nan 8.270 nan 0.000 0.422 74 E N -0.766 119.420 120.200 -0.024 0.000 2.208 74 E HA -0.189 4.161 4.350 0.001 0.000 0.193 74 E C 1.638 178.277 176.600 0.065 0.000 0.988 74 E CA 0.938 57.354 56.400 0.027 0.000 0.828 74 E CB -0.146 29.593 29.700 0.066 0.000 0.763 74 E HN 0.477 nan 8.360 nan 0.000 0.478 75 Y N 0.460 120.697 120.300 -0.105 0.000 2.242 75 Y HA -0.235 4.316 4.550 0.001 0.000 0.291 75 Y C 2.083 177.905 175.900 -0.131 0.000 1.137 75 Y CA 1.122 59.201 58.100 -0.035 0.000 1.181 75 Y CB -0.360 38.099 38.460 -0.002 0.000 0.989 75 Y HN 0.016 nan 8.280 nan 0.000 0.527 76 C N -0.625 118.435 119.300 -0.401 0.000 2.429 76 C HA -0.149 4.311 4.460 0.001 0.000 0.277 76 C C 2.779 177.620 174.990 -0.250 0.000 1.262 76 C CA 1.140 59.901 59.018 -0.429 0.000 1.733 76 C CB -1.210 26.293 27.740 -0.395 0.000 2.010 76 C HN 0.520 nan 8.230 nan 0.000 0.483 77 V N 0.615 120.447 119.914 -0.136 0.000 2.392 77 V HA -0.249 3.871 4.120 0.001 0.000 0.249 77 V C 2.076 178.156 176.094 -0.024 0.000 1.059 77 V CA 2.416 64.679 62.300 -0.061 0.000 1.051 77 V CB -0.811 31.004 31.823 -0.014 0.000 0.658 77 V HN 0.565 nan 8.190 nan 0.000 0.455 78 F N 0.385 120.222 119.950 -0.189 0.000 2.113 78 F HA -0.099 4.428 4.527 0.001 0.000 0.297 78 F C 2.041 177.674 175.800 -0.279 0.000 1.103 78 F CA 1.540 59.418 58.000 -0.203 0.000 1.248 78 F CB -0.376 38.519 39.000 -0.176 0.000 0.999 78 F HN 0.016 nan 8.300 nan 0.000 0.475 79 L N -0.005 120.847 121.223 -0.619 0.000 2.131 79 L HA -0.193 4.148 4.340 0.001 0.000 0.210 79 L C 2.671 179.280 176.870 -0.435 0.000 1.092 79 L CA 1.609 56.038 54.840 -0.684 0.000 0.759 79 L CB -1.142 40.543 42.059 -0.623 0.000 0.903 79 L HN 0.386 nan 8.230 nan 0.000 0.435 80 S N -1.205 114.313 115.700 -0.303 0.000 2.461 80 S HA -0.113 4.357 4.470 0.001 0.000 0.228 80 S C 2.085 176.592 174.600 -0.155 0.000 1.005 80 S CA 0.587 58.670 58.200 -0.195 0.000 0.942 80 S CB -0.425 62.690 63.200 -0.142 0.000 0.776 80 S HN 0.441 nan 8.310 nan 0.000 0.514 81 C N 1.321 120.522 119.300 -0.165 0.000 2.429 81 C HA 0.124 4.584 4.460 0.001 0.000 0.277 81 C C 2.514 177.423 174.990 -0.134 0.000 1.262 81 C CA 0.504 59.460 59.018 -0.105 0.000 1.733 81 C CB -1.446 26.275 27.740 -0.032 0.000 2.010 81 C HN 0.633 nan 8.230 nan 0.000 0.483 82 I N 1.785 122.184 120.570 -0.286 0.000 2.179 82 I HA -0.223 3.948 4.170 0.001 0.000 0.242 82 I C 2.823 178.862 176.117 -0.129 0.000 1.088 82 I CA 1.660 62.816 61.300 -0.239 0.000 1.357 82 I CB -0.672 37.064 38.000 -0.441 0.000 1.051 82 I HN 0.273 nan 8.210 nan 0.000 0.409 83 A N 0.208 122.938 122.820 -0.150 0.000 1.948 83 A HA -0.289 4.032 4.320 0.001 0.000 0.220 83 A C 2.262 179.826 177.584 -0.033 0.000 1.177 83 A CA 2.053 54.041 52.037 -0.081 0.000 0.636 83 A CB -0.591 18.350 19.000 -0.098 0.000 0.815 83 A HN 0.346 nan 8.150 nan 0.000 0.449 84 M N -1.303 118.273 119.600 -0.039 0.000 2.132 84 M HA -0.061 4.420 4.480 0.001 0.000 0.263 84 M C 2.040 178.353 176.300 0.021 0.000 1.065 84 M CA 1.438 56.732 55.300 -0.010 0.000 1.122 84 M CB -0.407 32.186 32.600 -0.012 0.000 1.365 84 M HN 0.307 nan 8.290 nan 0.000 0.411 85 M N -1.105 118.515 119.600 0.033 0.000 2.159 85 M HA -0.206 4.275 4.480 0.001 0.000 0.263 85 M C 2.347 178.704 176.300 0.094 0.000 1.063 85 M CA 1.340 56.688 55.300 0.080 0.000 1.110 85 M CB -1.871 30.790 32.600 0.103 0.000 1.374 85 M HN 0.338 nan 8.290 nan 0.000 0.411 86 C N 0.409 119.758 119.300 0.082 0.000 2.422 86 C HA -0.144 4.316 4.460 0.001 0.000 0.279 86 C C 2.522 177.644 174.990 0.221 0.000 1.305 86 C CA 1.241 60.336 59.018 0.128 0.000 1.757 86 C CB -1.679 26.133 27.740 0.121 0.000 1.962 86 C HN 0.639 nan 8.230 nan 0.000 0.499 87 N N 0.973 119.766 118.700 0.156 0.000 2.244 87 N HA -0.120 4.621 4.740 0.001 0.000 0.183 87 N C 1.732 177.283 175.510 0.068 0.000 1.016 87 N CA 1.115 54.267 53.050 0.169 0.000 0.866 87 N CB -0.220 38.298 38.487 0.051 0.000 0.980 87 N HN 0.407 nan 8.380 nan 0.000 0.430 88 E N -0.241 119.921 120.200 -0.063 0.000 2.110 88 E HA -0.192 4.159 4.350 0.001 0.000 0.193 88 E C 1.597 177.735 176.600 -0.770 0.000 0.988 88 E CA 0.597 56.812 56.400 -0.308 0.000 0.804 88 E CB -0.440 29.138 29.700 -0.204 0.000 0.745 88 E HN 0.529 nan 8.360 nan 0.000 0.458 89 F N 0.632 120.104 119.950 -0.796 0.000 2.095 89 F HA -0.239 4.289 4.527 0.001 0.000 0.298 89 F C 2.028 177.512 175.800 -0.527 0.000 1.104 89 F CA 1.426 58.931 58.000 -0.825 0.000 1.232 89 F CB -0.412 38.330 39.000 -0.430 0.000 0.987 89 F HN -0.098 nan 8.300 nan 0.000 0.475 90 F N 0.851 120.676 119.950 -0.207 0.000 2.216 90 F HA -0.117 4.411 4.527 0.001 0.000 0.300 90 F C 2.150 177.763 175.800 -0.311 0.000 1.085 90 F CA 1.478 59.328 58.000 -0.251 0.000 1.326 90 F CB -0.563 38.414 39.000 -0.039 0.000 1.027 90 F HN 0.042 nan 8.300 nan 0.000 0.497 91 E N -0.335 119.777 120.200 -0.145 0.000 2.445 91 E HA 0.130 4.480 4.350 0.001 0.000 0.189 91 E C 1.657 178.132 176.600 -0.208 0.000 1.069 91 E CA 0.431 56.745 56.400 -0.144 0.000 0.871 91 E CB -0.197 29.440 29.700 -0.104 0.000 0.991 91 E HN 0.469 nan 8.360 nan 0.000 0.481 92 G N 1.350 109.942 108.800 -0.346 0.000 2.179 92 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 92 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 92 G C 0.215 175.101 174.900 -0.024 0.000 0.977 92 G CA -0.095 44.876 45.100 -0.215 0.000 0.641 92 G HN 0.328 nan 8.290 nan 0.000 0.533 93 F N -0.745 119.167 119.950 -0.062 0.000 2.197 93 F HA -0.083 4.444 4.527 0.001 0.000 0.364 93 F C -0.908 174.881 175.800 -0.019 0.000 1.124 93 F CA 0.255 58.243 58.000 -0.021 0.000 1.235 93 F CB -1.637 37.356 39.000 -0.011 0.000 1.829 93 F HN 0.365 nan 8.300 nan 0.000 0.763 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.142 63.100 0.070 0.000 0.800 94 P CB 0.000 31.716 31.700 0.027 0.000 0.726