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 3mgs_1_G DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.604 176.600 0.006 0.000 0.988 13 K CA 0.000 56.290 56.287 0.005 0.000 0.838 13 K CB 0.000 32.503 32.500 0.006 0.000 1.064 14 A N 2.744 125.568 122.820 0.007 0.000 1.823 14 A HA 0.020 4.340 4.320 0.000 0.000 0.214 14 A C 0.306 177.895 177.584 0.009 0.000 1.227 14 A CA 1.357 53.399 52.037 0.008 0.000 0.616 14 A CB 0.016 19.021 19.000 0.008 0.000 0.874 14 A HN 0.393 nan 8.150 nan 0.000 0.455 15 K N 0.764 121.171 120.400 0.012 0.000 2.426 15 K HA 0.355 4.675 4.320 0.000 0.000 0.254 15 K C -0.717 175.894 176.600 0.018 0.000 0.936 15 K CA -0.151 56.144 56.287 0.014 0.000 0.801 15 K CB 1.269 33.777 32.500 0.014 0.000 1.139 15 K HN 0.582 nan 8.250 nan 0.000 0.424 16 T N 0.234 114.800 114.554 0.019 0.000 2.934 16 T HA 0.112 4.462 4.350 0.000 0.000 0.306 16 T C 1.198 175.916 174.700 0.031 0.000 1.042 16 T CA -0.055 62.059 62.100 0.025 0.000 1.145 16 T CB 0.640 69.522 68.868 0.024 0.000 0.982 16 T HN 0.502 nan 8.240 nan 0.000 0.544 17 R N 2.016 122.540 120.500 0.040 0.000 2.193 17 R HA -0.072 4.268 4.340 0.000 0.000 0.229 17 R C 2.686 179.016 176.300 0.048 0.000 1.110 17 R CA 1.321 57.449 56.100 0.047 0.000 0.988 17 R CB -0.405 29.933 30.300 0.063 0.000 0.871 17 R HN 0.707 nan 8.270 nan 0.000 0.458 18 S N 0.662 116.393 115.700 0.052 0.000 2.368 18 S HA -0.122 4.348 4.470 0.000 0.000 0.224 18 S C 2.105 176.732 174.600 0.045 0.000 1.029 18 S CA 1.633 59.868 58.200 0.058 0.000 0.988 18 S CB -0.094 63.146 63.200 0.066 0.000 0.838 18 S HN 0.465 nan 8.310 nan 0.000 0.462 19 S N 2.146 117.867 115.700 0.036 0.000 2.428 19 S HA 0.034 4.504 4.470 0.000 0.000 0.230 19 S C 1.733 176.347 174.600 0.022 0.000 1.014 19 S CA 0.293 58.509 58.200 0.028 0.000 0.957 19 S CB -0.321 62.893 63.200 0.023 0.000 0.784 19 S HN 0.391 nan 8.310 nan 0.000 0.499 20 R N 1.531 122.045 120.500 0.023 0.000 2.115 20 R HA 0.129 4.469 4.340 0.000 0.000 0.230 20 R C 2.330 178.639 176.300 0.015 0.000 1.111 20 R CA 1.257 57.369 56.100 0.019 0.000 0.976 20 R CB -0.520 29.793 30.300 0.022 0.000 0.870 20 R HN 0.571 nan 8.270 nan 0.000 0.445 21 A N 0.052 122.884 122.820 0.019 0.000 2.195 21 A HA 0.252 4.572 4.320 0.000 0.000 0.210 21 A C 1.267 178.853 177.584 0.003 0.000 1.165 21 A CA 0.656 52.698 52.037 0.009 0.000 0.806 21 A CB 0.217 19.226 19.000 0.016 0.000 0.847 21 A HN 0.412 nan 8.150 nan 0.000 0.482 22 G N -0.819 107.989 108.800 0.014 0.000 2.171 22 G HA2 -0.170 3.790 3.960 0.000 0.000 0.238 22 G HA3 -0.170 3.790 3.960 0.000 0.000 0.238 22 G C -0.211 174.704 174.900 0.025 0.000 1.039 22 G CA 0.396 45.504 45.100 0.013 0.000 0.759 22 G HN 0.496 nan 8.290 nan 0.000 0.501 23 L N -1.129 120.120 121.223 0.044 0.000 2.341 23 L HA 0.546 4.886 4.340 0.000 0.000 0.267 23 L C 1.201 178.135 176.870 0.105 0.000 1.009 23 L CA -1.343 53.542 54.840 0.074 0.000 0.819 23 L CB 1.575 43.683 42.059 0.081 0.000 1.323 23 L HN -0.049 nan 8.230 nan 0.000 0.425 24 Q N 0.529 120.425 119.800 0.160 0.000 2.250 24 Q HA 0.178 4.518 4.340 0.000 0.000 0.200 24 Q C -0.037 176.077 176.000 0.189 0.000 0.941 24 Q CA 0.730 56.629 55.803 0.161 0.000 0.872 24 Q CB 0.167 29.013 28.738 0.181 0.000 0.965 24 Q HN 0.353 nan 8.270 nan 0.000 0.480 25 F N 3.495 123.457 119.950 0.019 0.000 2.471 25 F HA 0.140 4.667 4.527 -0.000 0.000 0.353 25 F C -1.637 174.179 175.800 0.026 0.000 1.113 25 F CA -2.407 55.607 58.000 0.023 0.000 1.262 25 F CB 0.416 39.432 39.000 0.026 0.000 1.146 25 F HN -0.089 nan 8.300 nan 0.000 0.578 26 P HA 0.074 nan 4.420 nan 0.000 0.268 26 P C 0.780 178.147 177.300 0.110 0.000 1.541 26 P CA 0.156 63.298 63.100 0.071 0.000 1.093 26 P CB 0.659 32.363 31.700 0.008 0.000 1.551 27 V N 4.280 124.264 119.914 0.116 0.000 2.250 27 V HA -0.287 3.833 4.120 0.000 0.000 0.250 27 V C 2.780 178.952 176.094 0.130 0.000 1.060 27 V CA 2.866 65.235 62.300 0.116 0.000 1.030 27 V CB -1.706 30.176 31.823 0.098 0.000 0.643 27 V HN 0.567 nan 8.190 nan 0.000 0.445 28 G N -0.617 108.248 108.800 0.108 0.000 2.513 28 G HA2 -0.366 3.594 3.960 0.000 0.000 0.219 28 G HA3 -0.366 3.594 3.960 0.000 0.000 0.219 28 G C 1.709 176.674 174.900 0.108 0.000 1.160 28 G CA 1.270 46.431 45.100 0.103 0.000 0.767 28 G HN 0.488 nan 8.290 nan 0.000 0.571 29 R N -0.143 120.409 120.500 0.087 0.000 2.066 29 R HA -0.016 4.324 4.340 0.000 0.000 0.232 29 R C 2.674 179.040 176.300 0.110 0.000 1.131 29 R CA 1.512 57.659 56.100 0.078 0.000 0.955 29 R CB -0.494 29.836 30.300 0.050 0.000 0.851 29 R HN 0.229 nan 8.270 nan 0.000 0.432 30 V N 1.062 121.050 119.914 0.124 0.000 2.324 30 V HA -0.288 3.832 4.120 0.000 0.000 0.250 30 V C 2.468 178.655 176.094 0.154 0.000 1.060 30 V CA 2.181 64.558 62.300 0.128 0.000 1.042 30 V CB -0.902 30.994 31.823 0.122 0.000 0.650 30 V HN 0.499 nan 8.190 nan 0.000 0.450 31 H N 0.766 119.875 119.070 0.065 0.000 2.321 31 H HA -0.153 4.402 4.556 -0.000 0.000 0.300 31 H C 2.502 177.867 175.328 0.062 0.000 1.087 31 H CA 2.389 58.473 56.048 0.059 0.000 1.319 31 H CB -0.178 29.613 29.762 0.049 0.000 1.379 31 H HN 0.359 nan 8.280 nan 0.000 0.501 32 R N 0.246 120.869 120.500 0.206 0.000 2.091 32 R HA -0.092 4.248 4.340 0.000 0.000 0.238 32 R C 2.554 178.931 176.300 0.128 0.000 1.136 32 R CA 1.470 57.635 56.100 0.109 0.000 0.959 32 R CB -0.316 30.017 30.300 0.055 0.000 0.856 32 R HN 0.317 nan 8.270 nan 0.000 0.437 33 L N 0.643 121.949 121.223 0.139 0.000 2.141 33 L HA -0.157 4.183 4.340 0.000 0.000 0.209 33 L C 2.439 179.436 176.870 0.212 0.000 1.094 33 L CA 0.875 55.802 54.840 0.145 0.000 0.763 33 L CB -0.302 41.837 42.059 0.133 0.000 0.908 33 L HN 0.317 nan 8.230 nan 0.000 0.437 34 L N -0.521 120.838 121.223 0.227 0.000 2.056 34 L HA -0.193 4.147 4.340 0.000 0.000 0.207 34 L C 2.876 179.920 176.870 0.290 0.000 1.078 34 L CA 1.311 56.327 54.840 0.294 0.000 0.749 34 L CB -0.367 41.789 42.059 0.163 0.000 0.901 34 L HN 0.258 nan 8.230 nan 0.000 0.433 35 R N 0.693 121.318 120.500 0.208 0.000 2.062 35 R HA -0.194 4.146 4.340 0.000 0.000 0.231 35 R C 2.183 178.519 176.300 0.060 0.000 1.136 35 R CA 1.664 57.844 56.100 0.133 0.000 0.948 35 R CB -0.475 29.889 30.300 0.106 0.000 0.845 35 R HN 0.349 nan 8.270 nan 0.000 0.430 36 K N 0.999 121.428 120.400 0.048 0.000 2.442 36 K HA -0.011 4.309 4.320 0.000 0.000 0.198 36 K C 1.833 178.389 176.600 -0.073 0.000 1.042 36 K CA 1.416 57.701 56.287 -0.003 0.000 0.958 36 K CB -0.047 32.459 32.500 0.011 0.000 0.766 36 K HN 0.199 nan 8.250 nan 0.000 0.474 37 G N 1.172 109.915 108.800 -0.095 0.000 2.471 37 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 37 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 37 G C -0.144 174.313 174.900 -0.739 0.000 1.125 37 G CA 0.416 45.233 45.100 -0.471 0.000 0.775 37 G HN 0.655 nan 8.290 nan 0.000 0.548 38 N N -1.610 116.874 118.700 -0.360 0.000 2.727 38 N HA -0.206 4.534 4.740 0.000 0.000 0.251 38 N C 0.298 175.637 175.510 -0.285 0.000 1.040 38 N CA 0.347 53.249 53.050 -0.248 0.000 0.712 38 N CB -1.139 37.230 38.487 -0.197 0.000 0.912 38 N HN 0.558 nan 8.380 nan 0.000 0.545 39 Y N -0.577 119.731 120.300 0.013 0.000 2.396 39 Y HA 0.417 4.967 4.550 0.000 0.000 0.292 39 Y C 1.407 177.309 175.900 0.004 0.000 1.128 39 Y CA 0.621 58.725 58.100 0.007 0.000 1.194 39 Y CB 0.514 38.977 38.460 0.006 0.000 1.124 39 Y HN 0.362 nan 8.280 nan 0.000 0.543 40 A N -0.510 122.401 122.820 0.152 0.000 2.569 40 A HA 0.280 4.600 4.320 0.000 0.000 0.290 40 A C 0.600 178.219 177.584 0.058 0.000 1.136 40 A CA -0.514 51.572 52.037 0.083 0.000 0.710 40 A CB 1.067 20.110 19.000 0.072 0.000 1.303 40 A HN 0.172 nan 8.150 nan 0.000 0.413 41 E N -0.269 119.955 120.200 0.039 0.000 2.160 41 E HA -0.131 4.219 4.350 0.000 0.000 0.195 41 E C 0.368 176.993 176.600 0.042 0.000 0.991 41 E CA 1.120 57.538 56.400 0.031 0.000 0.810 41 E CB 0.121 29.835 29.700 0.022 0.000 0.742 41 E HN 0.520 nan 8.360 nan 0.000 0.466 42 R N -1.539 118.991 120.500 0.050 0.000 2.855 42 R HA 0.558 4.898 4.340 0.000 0.000 0.266 42 R C -1.464 174.880 176.300 0.074 0.000 1.034 42 R CA -0.826 55.310 56.100 0.060 0.000 0.944 42 R CB 2.689 33.017 30.300 0.045 0.000 1.219 42 R HN -0.175 nan 8.270 nan 0.000 0.474 43 V N 0.963 120.935 119.914 0.097 0.000 2.610 43 V HA 0.387 4.507 4.120 0.000 0.000 0.298 43 V C 0.207 176.346 176.094 0.075 0.000 1.067 43 V CA -1.013 61.337 62.300 0.082 0.000 0.894 43 V CB 1.778 33.680 31.823 0.130 0.000 1.015 43 V HN 0.960 nan 8.190 nan 0.000 0.432 44 G N 2.662 111.468 108.800 0.010 0.000 2.690 44 G HA2 0.389 4.349 3.960 0.000 0.000 0.239 44 G HA3 0.389 4.349 3.960 0.000 0.000 0.239 44 G C 1.075 175.965 174.900 -0.017 0.000 1.233 44 G CA 0.314 45.420 45.100 0.010 0.000 0.847 44 G HN 1.134 nan 8.290 nan 0.000 0.588 45 A N 0.460 123.303 122.820 0.037 0.000 1.970 45 A HA 0.184 4.504 4.320 0.000 0.000 0.216 45 A C 2.502 180.087 177.584 0.002 0.000 1.170 45 A CA 1.859 53.931 52.037 0.058 0.000 0.645 45 A CB -0.496 18.557 19.000 0.087 0.000 0.816 45 A HN 0.995 nan 8.150 nan 0.000 0.447 46 G N -0.615 108.188 108.800 0.005 0.000 2.448 46 G HA2 0.133 4.093 3.960 0.000 0.000 0.218 46 G HA3 0.133 4.093 3.960 0.000 0.000 0.218 46 G C 1.607 176.523 174.900 0.028 0.000 1.135 46 G CA 1.109 46.226 45.100 0.030 0.000 0.784 46 G HN 0.667 nan 8.290 nan 0.000 0.543 47 A N 1.879 124.669 122.820 -0.049 0.000 1.877 47 A HA 0.040 4.360 4.320 0.000 0.000 0.216 47 A C 0.941 178.488 177.584 -0.061 0.000 1.186 47 A CA 1.850 53.843 52.037 -0.073 0.000 0.620 47 A CB -1.027 17.894 19.000 -0.132 0.000 0.822 47 A HN 0.395 nan 8.150 nan 0.000 0.443 48 P HA -0.057 nan 4.420 nan 0.000 0.221 48 P C 1.606 178.919 177.300 0.021 0.000 1.150 48 P CA 1.185 64.237 63.100 -0.081 0.000 0.800 48 P CB -0.187 31.422 31.700 -0.151 0.000 0.787 49 V N -0.318 119.615 119.914 0.031 0.000 2.237 49 V HA -0.270 3.850 4.120 0.000 0.000 0.245 49 V C 2.597 178.730 176.094 0.066 0.000 1.046 49 V CA 1.884 64.214 62.300 0.050 0.000 1.007 49 V CB -1.582 30.265 31.823 0.041 0.000 0.638 49 V HN -0.017 nan 8.190 nan 0.000 0.445 50 Y N -0.024 120.252 120.300 -0.039 0.000 2.081 50 Y HA -0.336 4.214 4.550 0.000 0.000 0.280 50 Y C 2.420 178.291 175.900 -0.048 0.000 1.163 50 Y CA 2.189 60.262 58.100 -0.045 0.000 1.135 50 Y CB -0.138 38.292 38.460 -0.051 0.000 0.970 50 Y HN 0.242 nan 8.280 nan 0.000 0.498 51 L N 0.409 121.769 121.223 0.229 0.000 2.056 51 L HA -0.093 4.247 4.340 0.000 0.000 0.207 51 L C 2.381 179.290 176.870 0.064 0.000 1.078 51 L CA 2.089 57.003 54.840 0.123 0.000 0.749 51 L CB -1.361 40.718 42.059 0.032 0.000 0.901 51 L HN 0.238 nan 8.230 nan 0.000 0.433 52 A N -0.248 122.611 122.820 0.065 0.000 1.908 52 A HA -0.123 4.197 4.320 0.000 0.000 0.218 52 A C 2.484 180.036 177.584 -0.053 0.000 1.181 52 A CA 1.962 54.040 52.037 0.068 0.000 0.627 52 A CB -1.229 17.849 19.000 0.130 0.000 0.818 52 A HN 0.607 nan 8.150 nan 0.000 0.445 53 A N -0.569 122.224 122.820 -0.044 0.000 1.883 53 A HA -0.056 4.264 4.320 0.000 0.000 0.217 53 A C 2.237 179.752 177.584 -0.115 0.000 1.186 53 A CA 1.930 53.905 52.037 -0.103 0.000 0.624 53 A CB -1.010 17.905 19.000 -0.143 0.000 0.822 53 A HN 0.432 nan 8.150 nan 0.000 0.444 54 V N 0.002 119.885 119.914 -0.051 0.000 2.407 54 V HA -0.251 3.869 4.120 0.000 0.000 0.248 54 V C 2.557 178.622 176.094 -0.049 0.000 1.055 54 V CA 1.976 64.284 62.300 0.013 0.000 1.049 54 V CB -0.745 31.137 31.823 0.098 0.000 0.662 54 V HN 0.561 nan 8.190 nan 0.000 0.455 55 L N -0.358 120.764 121.223 -0.169 0.000 2.027 55 L HA -0.167 4.173 4.340 0.000 0.000 0.206 55 L C 2.547 179.021 176.870 -0.660 0.000 1.074 55 L CA 1.870 56.534 54.840 -0.293 0.000 0.745 55 L CB -0.637 41.311 42.059 -0.184 0.000 0.898 55 L HN 0.363 nan 8.230 nan 0.000 0.433 56 E N -0.114 119.448 120.200 -1.062 0.000 2.033 56 E HA -0.325 4.025 4.350 0.000 0.000 0.199 56 E C 2.229 178.606 176.600 -0.372 0.000 1.011 56 E CA 1.935 57.682 56.400 -1.088 0.000 0.815 56 E CB -0.295 29.028 29.700 -0.628 0.000 0.755 56 E HN 0.420 nan 8.360 nan 0.000 0.451 57 Y N 1.162 121.287 120.300 -0.292 0.000 2.081 57 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 57 Y C 1.960 177.787 175.900 -0.122 0.000 1.163 57 Y CA 1.960 59.963 58.100 -0.160 0.000 1.135 57 Y CB -0.531 37.853 38.460 -0.127 0.000 0.970 57 Y HN 0.066 nan 8.280 nan 0.000 0.498 58 L N -0.661 120.322 121.223 -0.400 0.000 2.083 58 L HA -0.242 4.098 4.340 0.000 0.000 0.209 58 L C 2.375 179.063 176.870 -0.303 0.000 1.083 58 L CA 1.842 56.419 54.840 -0.438 0.000 0.752 58 L CB -0.872 41.082 42.059 -0.175 0.000 0.899 58 L HN 0.261 nan 8.230 nan 0.000 0.433 59 T N -0.216 114.213 114.554 -0.209 0.000 2.708 59 T HA -0.192 4.158 4.350 0.000 0.000 0.266 59 T C 2.026 176.676 174.700 -0.083 0.000 1.037 59 T CA 1.326 63.380 62.100 -0.076 0.000 1.146 59 T CB -0.265 68.639 68.868 0.060 0.000 0.865 59 T HN 0.460 nan 8.240 nan 0.000 0.435 60 A N 1.596 124.342 122.820 -0.124 0.000 1.865 60 A HA -0.187 4.133 4.320 0.000 0.000 0.217 60 A C 2.192 179.691 177.584 -0.141 0.000 1.191 60 A CA 2.234 54.215 52.037 -0.094 0.000 0.623 60 A CB -0.867 18.093 19.000 -0.067 0.000 0.826 60 A HN 0.507 nan 8.150 nan 0.000 0.444 61 E N 0.259 120.284 120.200 -0.291 0.000 2.086 61 E HA -0.211 4.139 4.350 0.000 0.000 0.200 61 E C 1.733 178.244 176.600 -0.148 0.000 1.012 61 E CA 2.002 58.241 56.400 -0.269 0.000 0.812 61 E CB -0.388 29.024 29.700 -0.481 0.000 0.743 61 E HN 0.654 nan 8.360 nan 0.000 0.453 62 I N -0.073 120.418 120.570 -0.133 0.000 2.202 62 I HA -0.244 3.926 4.170 0.000 0.000 0.242 62 I C 2.386 178.481 176.117 -0.037 0.000 1.091 62 I CA 0.893 62.152 61.300 -0.068 0.000 1.368 62 I CB -0.362 37.608 38.000 -0.049 0.000 1.058 62 I HN 0.169 nan 8.210 nan 0.000 0.410 63 L N 0.551 121.756 121.223 -0.031 0.000 2.079 63 L HA -0.236 4.104 4.340 0.000 0.000 0.210 63 L C 2.606 179.465 176.870 -0.017 0.000 1.081 63 L CA 1.277 56.111 54.840 -0.010 0.000 0.752 63 L CB -0.611 41.450 42.059 0.003 0.000 0.896 63 L HN 0.267 nan 8.230 nan 0.000 0.433 64 E N 1.097 121.279 120.200 -0.030 0.000 2.021 64 E HA -0.240 4.110 4.350 0.000 0.000 0.200 64 E C 2.117 178.702 176.600 -0.024 0.000 1.015 64 E CA 1.837 58.221 56.400 -0.026 0.000 0.824 64 E CB -0.473 29.208 29.700 -0.032 0.000 0.762 64 E HN 0.359 nan 8.360 nan 0.000 0.454 65 L N -0.018 121.190 121.223 -0.026 0.000 2.017 65 L HA -0.154 4.186 4.340 0.000 0.000 0.208 65 L C 2.659 179.523 176.870 -0.011 0.000 1.073 65 L CA 1.275 56.105 54.840 -0.017 0.000 0.745 65 L CB -0.790 41.259 42.059 -0.016 0.000 0.894 65 L HN 0.277 nan 8.230 nan 0.000 0.432 66 A N 0.471 123.289 122.820 -0.003 0.000 1.940 66 A HA -0.140 4.180 4.320 0.000 0.000 0.219 66 A C 2.402 179.975 177.584 -0.019 0.000 1.176 66 A CA 1.809 53.857 52.037 0.018 0.000 0.631 66 A CB -1.299 17.723 19.000 0.036 0.000 0.814 66 A HN 0.461 nan 8.150 nan 0.000 0.446 67 G N 0.315 109.096 108.800 -0.032 0.000 2.480 67 G HA2 -0.328 3.632 3.960 0.000 0.000 0.216 67 G HA3 -0.328 3.632 3.960 0.000 0.000 0.216 67 G C 1.354 176.207 174.900 -0.080 0.000 1.200 67 G CA 1.102 46.166 45.100 -0.059 0.000 0.782 67 G HN 0.538 nan 8.290 nan 0.000 0.554 68 N N 1.438 120.107 118.700 -0.051 0.000 2.133 68 N HA -0.174 4.566 4.740 0.000 0.000 0.193 68 N C 2.303 177.776 175.510 -0.060 0.000 1.012 68 N CA 1.547 54.570 53.050 -0.046 0.000 0.871 68 N CB -0.574 37.897 38.487 -0.026 0.000 1.011 68 N HN 0.366 nan 8.380 nan 0.000 0.435 69 A N 0.420 123.203 122.820 -0.061 0.000 2.014 69 A HA 0.192 4.512 4.320 0.000 0.000 0.218 69 A C 2.341 179.826 177.584 -0.164 0.000 1.163 69 A CA 1.502 53.510 52.037 -0.048 0.000 0.652 69 A CB -0.538 18.479 19.000 0.028 0.000 0.808 69 A HN 0.323 nan 8.150 nan 0.000 0.449 70 A N -0.204 122.407 122.820 -0.349 0.000 1.873 70 A HA -0.122 4.198 4.320 0.000 0.000 0.215 70 A C 2.236 179.667 177.584 -0.255 0.000 1.186 70 A CA 1.441 53.123 52.037 -0.590 0.000 0.616 70 A CB -0.543 18.143 19.000 -0.524 0.000 0.823 70 A HN 0.480 nan 8.150 nan 0.000 0.442 71 R N -0.133 120.276 120.500 -0.152 0.000 2.132 71 R HA -0.222 4.118 4.340 0.000 0.000 0.233 71 R C 1.686 177.949 176.300 -0.061 0.000 1.125 71 R CA 2.232 58.282 56.100 -0.083 0.000 0.914 71 R CB -0.714 29.551 30.300 -0.058 0.000 0.845 71 R HN 0.505 nan 8.270 nan 0.000 0.431 72 D N 0.067 120.437 120.400 -0.049 0.000 2.220 72 D HA -0.190 4.450 4.640 0.000 0.000 0.198 72 D C 0.926 177.221 176.300 -0.008 0.000 1.001 72 D CA 1.331 55.319 54.000 -0.021 0.000 0.875 72 D CB -0.461 40.334 40.800 -0.009 0.000 0.921 72 D HN 0.470 nan 8.370 nan 0.000 0.454 73 N N 0.235 118.928 118.700 -0.011 0.000 2.235 73 N HA 0.000 4.740 4.740 0.000 0.000 0.209 73 N C -0.309 175.212 175.510 0.019 0.000 1.122 73 N CA -0.097 52.970 53.050 0.028 0.000 0.845 73 N CB 0.654 39.204 38.487 0.105 0.000 1.004 73 N HN -0.031 nan 8.380 nan 0.000 0.499 74 K N 0.704 121.099 120.400 -0.009 0.000 3.218 74 K HA -0.118 4.202 4.320 0.000 0.000 0.276 74 K C -0.794 175.801 176.600 -0.010 0.000 1.173 74 K CA 0.896 57.178 56.287 -0.008 0.000 0.812 74 K CB -1.516 30.986 32.500 0.004 0.000 1.275 74 K HN 0.420 nan 8.250 nan 0.000 0.504 75 K N -0.851 119.526 120.400 -0.038 0.000 2.477 75 K HA 0.399 4.719 4.320 0.000 0.000 0.255 75 K C 1.069 177.626 176.600 -0.071 0.000 0.952 75 K CA -0.220 56.046 56.287 -0.035 0.000 0.826 75 K CB 1.665 34.164 32.500 -0.001 0.000 1.331 75 K HN 0.097 nan 8.250 nan 0.000 0.437 76 T N -2.463 112.068 114.554 -0.038 0.000 2.985 76 T HA 0.097 4.447 4.350 0.000 0.000 0.254 76 T C 0.557 175.240 174.700 -0.028 0.000 1.021 76 T CA -0.127 61.950 62.100 -0.039 0.000 0.957 76 T CB 0.261 69.118 68.868 -0.019 0.000 1.047 76 T HN 0.470 nan 8.240 nan 0.000 0.511 77 R N 1.423 121.922 120.500 -0.002 0.000 2.338 77 R HA 0.572 4.912 4.340 0.000 0.000 0.317 77 R C -0.884 175.467 176.300 0.085 0.000 0.968 77 R CA -0.857 55.261 56.100 0.031 0.000 0.849 77 R CB 0.618 30.944 30.300 0.044 0.000 1.128 77 R HN 0.264 nan 8.270 nan 0.000 0.448 78 I N 7.132 127.755 120.570 0.090 0.000 2.587 78 I HA 0.061 4.231 4.170 0.000 0.000 0.284 78 I C 0.775 177.037 176.117 0.242 0.000 1.134 78 I CA 0.084 61.522 61.300 0.230 0.000 1.410 78 I CB 0.293 38.362 38.000 0.116 0.000 1.392 78 I HN 0.568 nan 8.210 nan 0.000 0.545 79 I N 4.617 125.377 120.570 0.317 0.000 3.076 79 I HA 0.485 4.655 4.170 0.000 0.000 0.313 79 I C -2.104 173.971 176.117 -0.071 0.000 1.053 79 I CA -2.309 58.991 61.300 -0.001 0.000 1.048 79 I CB 0.561 38.489 38.000 -0.119 0.000 1.264 79 I HN 0.211 nan 8.210 nan 0.000 0.498 80 P HA -0.199 nan 4.420 nan 0.000 0.215 80 P C 1.475 178.719 177.300 -0.094 0.000 1.157 80 P CA 1.475 64.540 63.100 -0.058 0.000 0.874 80 P CB -0.057 31.614 31.700 -0.050 0.000 0.790 81 R N -0.253 120.135 120.500 -0.187 0.000 2.119 81 R HA -0.225 4.115 4.340 0.000 0.000 0.246 81 R C 2.081 178.299 176.300 -0.136 0.000 1.146 81 R CA 2.034 58.020 56.100 -0.189 0.000 0.962 81 R CB -1.683 28.460 30.300 -0.261 0.000 0.863 81 R HN 0.372 nan 8.270 nan 0.000 0.442 82 H N -0.541 118.528 119.070 -0.002 0.000 2.353 82 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 82 H C 1.973 177.298 175.328 -0.004 0.000 1.090 82 H CA 1.642 57.688 56.048 -0.003 0.000 1.327 82 H CB -0.144 29.616 29.762 -0.002 0.000 1.383 82 H HN 0.134 nan 8.280 nan 0.000 0.508 83 L N 0.342 121.622 121.223 0.094 0.000 2.131 83 L HA -0.198 4.142 4.340 0.000 0.000 0.210 83 L C 2.637 179.523 176.870 0.027 0.000 1.092 83 L CA 1.163 56.032 54.840 0.049 0.000 0.759 83 L CB -0.297 41.781 42.059 0.031 0.000 0.903 83 L HN 0.267 nan 8.230 nan 0.000 0.435 84 Q N 0.844 120.653 119.800 0.014 0.000 2.046 84 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 84 Q C 2.157 178.165 176.000 0.013 0.000 0.975 84 Q CA 1.645 57.452 55.803 0.005 0.000 0.836 84 Q CB -0.299 28.433 28.738 -0.009 0.000 0.896 84 Q HN 0.463 nan 8.270 nan 0.000 0.428 85 L N 0.139 121.377 121.223 0.025 0.000 2.083 85 L HA -0.113 4.227 4.340 0.000 0.000 0.209 85 L C 2.499 179.386 176.870 0.028 0.000 1.083 85 L CA 0.913 55.771 54.840 0.031 0.000 0.752 85 L CB -0.882 41.207 42.059 0.051 0.000 0.899 85 L HN 0.338 nan 8.230 nan 0.000 0.433 86 A N -0.062 122.778 122.820 0.034 0.000 1.865 86 A HA -0.175 4.145 4.320 0.000 0.000 0.217 86 A C 2.374 179.962 177.584 0.008 0.000 1.191 86 A CA 2.175 54.224 52.037 0.020 0.000 0.623 86 A CB -0.901 18.112 19.000 0.021 0.000 0.826 86 A HN 0.177 nan 8.150 nan 0.000 0.444 87 V N -0.055 119.863 119.914 0.007 0.000 2.323 87 V HA -0.154 3.966 4.120 0.000 0.000 0.244 87 V C 2.625 178.721 176.094 0.002 0.000 1.041 87 V CA 1.840 64.140 62.300 0.001 0.000 1.025 87 V CB -0.722 31.102 31.823 0.000 0.000 0.656 87 V HN 0.437 nan 8.190 nan 0.000 0.451 88 R N 0.518 121.021 120.500 0.005 0.000 2.189 88 R HA 0.027 4.367 4.340 0.000 0.000 0.218 88 R C 1.551 177.854 176.300 0.005 0.000 1.074 88 R CA 0.555 56.658 56.100 0.004 0.000 0.991 88 R CB -0.859 29.444 30.300 0.004 0.000 0.883 88 R HN 0.483 nan 8.270 nan 0.000 0.457 89 N N 1.048 119.752 118.700 0.006 0.000 2.398 89 N HA -0.053 4.687 4.740 0.000 0.000 0.188 89 N C -0.656 174.856 175.510 0.004 0.000 1.122 89 N CA 0.314 53.368 53.050 0.006 0.000 0.866 89 N CB 0.248 38.740 38.487 0.008 0.000 0.970 89 N HN 0.222 nan 8.380 nan 0.000 0.462 90 D N -0.015 120.386 120.400 0.003 0.000 2.425 90 D HA 0.082 4.722 4.640 0.000 0.000 0.240 90 D C 0.985 177.286 176.300 0.003 0.000 1.080 90 D CA -0.441 53.560 54.000 0.002 0.000 0.836 90 D CB 1.651 42.450 40.800 -0.002 0.000 1.125 90 D HN -0.044 nan 8.370 nan 0.000 0.525 91 E N 2.746 122.949 120.200 0.005 0.000 2.049 91 E HA -0.275 4.075 4.350 0.000 0.000 0.198 91 E C 0.930 177.533 176.600 0.006 0.000 1.007 91 E CA 1.505 57.908 56.400 0.005 0.000 0.809 91 E CB 0.292 29.996 29.700 0.006 0.000 0.749 91 E HN 0.642 nan 8.360 nan 0.000 0.450 92 E N 0.216 120.421 120.200 0.008 0.000 2.046 92 E HA -0.140 4.210 4.350 0.000 0.000 0.190 92 E C 2.389 178.993 176.600 0.006 0.000 0.982 92 E CA 0.820 57.226 56.400 0.010 0.000 0.800 92 E CB -0.079 29.631 29.700 0.017 0.000 0.756 92 E HN 0.322 nan 8.360 nan 0.000 0.449 93 L N 1.311 122.534 121.223 -0.000 0.000 2.079 93 L HA -0.226 4.114 4.340 0.000 0.000 0.210 93 L C 2.380 179.249 176.870 -0.003 0.000 1.081 93 L CA 1.178 56.014 54.840 -0.007 0.000 0.752 93 L CB -0.389 41.660 42.059 -0.016 0.000 0.896 93 L HN 0.189 nan 8.230 nan 0.000 0.433 94 N N 0.404 119.104 118.700 -0.000 0.000 2.188 94 N HA -0.237 4.503 4.740 0.000 0.000 0.184 94 N C 1.815 177.326 175.510 0.003 0.000 1.018 94 N CA 1.291 54.342 53.050 0.001 0.000 0.858 94 N CB 0.008 38.496 38.487 0.002 0.000 0.989 94 N HN 0.146 nan 8.380 nan 0.000 0.426 95 K N -0.232 120.170 120.400 0.004 0.000 2.025 95 K HA -0.098 4.222 4.320 0.000 0.000 0.207 95 K C 1.905 178.508 176.600 0.005 0.000 1.049 95 K CA 1.025 57.314 56.287 0.005 0.000 0.933 95 K CB -0.281 32.222 32.500 0.006 0.000 0.714 95 K HN 0.223 nan 8.250 nan 0.000 0.438 96 L N 1.118 122.344 121.223 0.005 0.000 2.131 96 L HA -0.062 4.278 4.340 0.000 0.000 0.210 96 L C 1.110 177.982 176.870 0.004 0.000 1.092 96 L CA 1.592 56.434 54.840 0.005 0.000 0.759 96 L CB 0.016 42.077 42.059 0.004 0.000 0.903 96 L HN 0.184 nan 8.230 nan 0.000 0.435 97 L N -0.687 120.538 121.223 0.002 0.000 3.034 97 L HA 0.297 4.637 4.340 0.000 0.000 0.245 97 L C 1.716 178.588 176.870 0.003 0.000 1.295 97 L CA 0.258 55.100 54.840 0.003 0.000 1.068 97 L CB -0.412 41.648 42.059 0.002 0.000 1.426 97 L HN 0.241 nan 8.230 nan 0.000 0.531 98 G N 0.039 108.841 108.800 0.004 0.000 2.484 98 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 98 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 98 G C 1.406 176.309 174.900 0.004 0.000 1.130 98 G CA 0.097 45.200 45.100 0.004 0.000 0.784 98 G HN 0.202 nan 8.290 nan 0.000 0.543 99 R N 0.017 120.520 120.500 0.005 0.000 2.613 99 R HA 0.307 4.647 4.340 0.000 0.000 0.361 99 R C -0.576 175.728 176.300 0.006 0.000 1.072 99 R CA -0.082 56.020 56.100 0.005 0.000 1.089 99 R CB 0.643 30.946 30.300 0.006 0.000 1.343 99 R HN 0.197 nan 8.270 nan 0.000 0.571 100 V N 0.878 120.796 119.914 0.005 0.000 2.581 100 V HA 0.407 4.527 4.120 0.000 0.000 0.303 100 V C 0.205 176.301 176.094 0.004 0.000 1.041 100 V CA -0.441 61.863 62.300 0.006 0.000 0.907 100 V CB 2.267 34.094 31.823 0.006 0.000 0.994 100 V HN 0.024 nan 8.190 nan 0.000 0.442 101 T N 5.240 119.796 114.554 0.004 0.000 2.786 101 T HA 0.573 4.923 4.350 0.000 0.000 0.283 101 T C -0.285 174.416 174.700 0.001 0.000 0.992 101 T CA -0.129 61.971 62.100 0.002 0.000 0.954 101 T CB 0.797 69.665 68.868 0.001 0.000 0.934 101 T HN 0.375 nan 8.240 nan 0.000 0.440 102 I N 3.213 123.783 120.570 -0.001 0.000 2.312 102 I HA 0.405 4.575 4.170 0.000 0.000 0.291 102 I C 0.974 177.087 176.117 -0.007 0.000 1.031 102 I CA -0.716 60.583 61.300 -0.002 0.000 1.293 102 I CB 0.888 38.886 38.000 -0.003 0.000 1.403 102 I HN 0.654 nan 8.210 nan 0.000 0.484 103 A N 6.178 128.994 122.820 -0.006 0.000 2.498 103 A HA 0.131 4.451 4.320 0.000 0.000 0.239 103 A C 0.751 178.326 177.584 -0.016 0.000 1.068 103 A CA -0.034 51.998 52.037 -0.009 0.000 0.766 103 A CB 0.236 19.232 19.000 -0.006 0.000 1.003 103 A HN 0.820 nan 8.150 nan 0.000 0.497 104 Q N -0.066 119.722 119.800 -0.018 0.000 2.468 104 Q HA -0.194 4.146 4.340 0.000 0.000 0.289 104 Q C 0.920 176.898 176.000 -0.037 0.000 1.299 104 Q CA 1.161 56.948 55.803 -0.027 0.000 0.838 104 Q CB -1.934 26.786 28.738 -0.030 0.000 1.195 104 Q HN 1.237 nan 8.270 nan 0.000 0.456 105 G N -1.006 107.776 108.800 -0.029 0.000 2.833 105 G HA2 0.370 4.330 3.960 0.000 0.000 0.210 105 G HA3 0.370 4.330 3.960 0.000 0.000 0.210 105 G C 0.878 175.760 174.900 -0.030 0.000 1.139 105 G CA 1.003 46.083 45.100 -0.033 0.000 0.771 105 G HN 0.865 nan 8.290 nan 0.000 0.535 106 G N -0.576 108.209 108.800 -0.024 0.000 2.622 106 G HA2 0.061 4.021 3.960 0.000 0.000 0.272 106 G HA3 0.061 4.021 3.960 0.000 0.000 0.272 106 G C 0.132 175.024 174.900 -0.013 0.000 1.308 106 G CA 0.807 45.896 45.100 -0.018 0.000 0.919 106 G HN 1.541 nan 8.290 nan 0.000 0.565 107 V N -2.665 117.243 119.914 -0.009 0.000 3.001 107 V HA 0.810 4.930 4.120 0.000 0.000 0.314 107 V C 0.739 176.831 176.094 -0.003 0.000 1.099 107 V CA -1.324 60.973 62.300 -0.005 0.000 0.989 107 V CB 1.723 33.544 31.823 -0.003 0.000 1.040 107 V HN 1.040 nan 8.190 nan 0.000 0.434 108 L N 2.135 123.358 121.223 0.000 0.000 2.456 108 L HA 0.348 4.688 4.340 0.000 0.000 0.272 108 L C -2.022 174.849 176.870 0.002 0.000 1.189 108 L CA -1.175 53.667 54.840 0.003 0.000 0.846 108 L CB 0.031 42.092 42.059 0.005 0.000 1.111 108 L HN 0.515 nan 8.230 nan 0.000 0.475 109 P HA 0.100 nan 4.420 nan 0.000 0.266 109 P C -0.822 176.480 177.300 0.003 0.000 1.215 109 P CA 0.122 63.224 63.100 0.003 0.000 0.763 109 P CB 0.295 31.998 31.700 0.004 0.000 0.806 110 N N 3.324 122.025 118.700 0.002 0.000 2.697 110 N HA 0.230 4.970 4.740 0.000 0.000 0.271 110 N C -1.488 174.023 175.510 0.002 0.000 1.149 110 N CA -0.365 52.687 53.050 0.002 0.000 0.939 110 N CB 1.044 39.532 38.487 0.002 0.000 1.534 110 N HN 0.167 nan 8.380 nan 0.000 0.556 111 I N 2.543 123.114 120.570 0.002 0.000 2.378 111 I HA 0.227 4.397 4.170 0.000 0.000 0.291 111 I C 0.226 176.344 176.117 0.001 0.000 0.992 111 I CA -0.858 60.443 61.300 0.001 0.000 1.154 111 I CB 1.782 39.783 38.000 0.001 0.000 1.315 111 I HN 0.320 nan 8.210 nan 0.000 0.448 112 Q N 3.558 123.358 119.800 0.001 0.000 2.315 112 Q HA -0.003 4.337 4.340 0.000 0.000 0.289 112 Q C 1.378 177.379 176.000 0.001 0.000 1.044 112 Q CA 0.176 55.980 55.803 0.001 0.000 0.920 112 Q CB 0.858 29.596 28.738 0.001 0.000 1.214 112 Q HN 0.888 nan 8.270 nan 0.000 0.392 113 S N 1.288 116.989 115.700 0.001 0.000 2.399 113 S HA -0.136 4.335 4.470 0.000 0.000 0.231 113 S C 1.549 176.150 174.600 0.001 0.000 1.022 113 S CA 1.150 59.351 58.200 0.001 0.000 0.983 113 S CB -0.141 63.060 63.200 0.001 0.000 0.803 113 S HN 0.465 nan 8.310 nan 0.000 0.480 114 V N 0.954 120.869 119.914 0.001 0.000 3.305 114 V HA 0.211 4.331 4.120 0.000 0.000 0.269 114 V C 1.550 177.644 176.094 0.001 0.000 1.157 114 V CA 1.069 63.370 62.300 0.001 0.000 1.157 114 V CB -0.630 31.194 31.823 0.001 0.000 0.772 114 V HN 0.627 nan 8.190 nan 0.000 0.498 115 L N -0.538 120.686 121.223 0.001 0.000 2.607 115 L HA 0.281 4.621 4.340 0.000 0.000 0.228 115 L C 0.624 177.495 176.870 0.001 0.000 1.123 115 L CA 0.035 54.875 54.840 0.001 0.000 0.890 115 L CB 0.004 42.063 42.059 0.001 0.000 1.103 115 L HN 0.157 nan 8.230 nan 0.000 0.468 116 L N 1.462 122.686 121.223 0.001 0.000 2.331 116 L HA 0.254 4.594 4.340 0.000 0.000 0.278 116 L C -1.672 175.198 176.870 0.001 0.000 1.106 116 L CA -1.952 52.888 54.840 0.001 0.000 0.824 116 L CB 0.029 42.089 42.059 0.001 0.000 1.142 116 L HN -0.137 nan 8.230 nan 0.000 0.443 117 P HA -0.114 nan 4.420 nan 0.000 0.264 117 P C -0.374 176.927 177.300 0.001 0.000 1.156 117 P CA 0.385 63.485 63.100 0.001 0.000 0.756 117 P CB 0.247 31.948 31.700 0.001 0.000 0.764 118 K N 0.000 120.400 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.287 56.287 0.001 0.000 0.838 118 K CB 0.000 32.500 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543