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 3fwc_1_K DATA FIRST_RESID 6 DATA SEQUENCE AQLKSQIQQY LVESGNYELI SNELKARLLQ EGWVDKVKDL TKSEMNINES DATA SEQUENCE TNFTQILSTV EPKALEMVSD STRETVLKQI REFLEEIV 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.589 177.584 0.008 0.000 1.274 6 A CA 0.000 52.039 52.037 0.004 0.000 0.836 6 A CB 0.000 19.000 19.000 0.001 0.000 0.831 7 Q N -0.242 119.564 119.800 0.010 0.000 2.405 7 Q HA -0.272 4.068 4.340 -0.000 0.000 0.265 7 Q C 0.924 176.934 176.000 0.017 0.000 1.096 7 Q CA 1.064 56.875 55.803 0.015 0.000 0.982 7 Q CB -1.342 27.405 28.738 0.015 0.000 1.426 7 Q HN 1.384 nan 8.270 nan 0.000 0.527 8 L N -2.359 118.872 121.223 0.013 0.000 2.456 8 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 8 L C 1.699 178.583 176.870 0.023 0.000 1.148 8 L CA 1.583 56.431 54.840 0.014 0.000 0.825 8 L CB -0.207 41.854 42.059 0.003 0.000 0.937 8 L HN 0.056 nan 8.230 nan 0.000 0.450 9 K N 0.381 120.796 120.400 0.026 0.000 2.144 9 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 9 K C 2.165 178.800 176.600 0.058 0.000 1.047 9 K CA 1.742 58.053 56.287 0.041 0.000 0.927 9 K CB -0.484 32.040 32.500 0.041 0.000 0.716 9 K HN 0.480 nan 8.250 nan 0.000 0.454 10 S N 1.171 116.900 115.700 0.048 0.000 2.383 10 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 10 S C 2.030 176.672 174.600 0.069 0.000 1.030 10 S CA 1.573 59.805 58.200 0.052 0.000 1.002 10 S CB -0.186 63.036 63.200 0.038 0.000 0.829 10 S HN 0.425 nan 8.310 nan 0.000 0.467 11 Q N 0.621 120.460 119.800 0.065 0.000 2.084 11 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 11 Q C 2.028 178.110 176.000 0.137 0.000 0.978 11 Q CA 1.442 57.297 55.803 0.086 0.000 0.844 11 Q CB -0.232 28.542 28.738 0.060 0.000 0.898 11 Q HN 0.532 nan 8.270 nan 0.000 0.426 12 I N 0.687 121.326 120.570 0.115 0.000 2.315 12 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 12 I C 2.507 178.793 176.117 0.281 0.000 1.117 12 I CA 0.818 62.223 61.300 0.174 0.000 1.404 12 I CB -0.389 37.675 38.000 0.105 0.000 1.071 12 I HN 0.354 nan 8.210 nan 0.000 0.419 13 Q N 0.484 120.397 119.800 0.188 0.000 2.014 13 Q HA -0.318 4.022 4.340 -0.000 0.000 0.207 13 Q C 2.074 178.170 176.000 0.160 0.000 0.993 13 Q CA 2.014 57.913 55.803 0.161 0.000 0.850 13 Q CB -0.635 28.161 28.738 0.096 0.000 0.916 13 Q HN 0.490 nan 8.270 nan 0.000 0.417 14 Q N 0.408 120.289 119.800 0.136 0.000 1.998 14 Q HA -0.242 4.097 4.340 -0.000 0.000 0.209 14 Q C 1.968 178.068 176.000 0.165 0.000 1.002 14 Q CA 2.078 57.947 55.803 0.110 0.000 0.858 14 Q CB -0.827 27.968 28.738 0.095 0.000 0.932 14 Q HN 0.469 nan 8.270 nan 0.000 0.416 15 Y N -0.316 120.058 120.300 0.122 0.000 2.193 15 Y HA -0.295 4.255 4.550 -0.000 0.000 0.285 15 Y C 1.900 177.956 175.900 0.260 0.000 1.166 15 Y CA 1.558 59.762 58.100 0.173 0.000 1.181 15 Y CB -0.259 38.307 38.460 0.176 0.000 0.976 15 Y HN 0.375 nan 8.280 nan 0.000 0.520 16 L N -0.503 121.058 121.223 0.564 0.000 2.017 16 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 16 L C 2.238 179.173 176.870 0.108 0.000 1.073 16 L CA 1.808 56.808 54.840 0.267 0.000 0.745 16 L CB -1.102 41.023 42.059 0.110 0.000 0.894 16 L HN 0.173 nan 8.230 nan 0.000 0.432 17 V N 0.691 120.650 119.914 0.074 0.000 2.237 17 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 17 V C 2.309 178.387 176.094 -0.027 0.000 1.046 17 V CA 1.977 64.261 62.300 -0.027 0.000 1.007 17 V CB -1.068 30.680 31.823 -0.125 0.000 0.638 17 V HN 0.713 nan 8.190 nan 0.000 0.445 18 E N 0.340 120.514 120.200 -0.045 0.000 2.463 18 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 18 E C 1.819 178.343 176.600 -0.127 0.000 1.083 18 E CA 0.836 57.189 56.400 -0.078 0.000 0.872 18 E CB 0.052 29.702 29.700 -0.083 0.000 0.966 18 E HN 0.516 nan 8.360 nan 0.000 0.491 19 S N -0.223 115.412 115.700 -0.108 0.000 2.503 19 S HA 0.180 4.650 4.470 -0.000 0.000 0.217 19 S C 1.650 176.236 174.600 -0.025 0.000 0.999 19 S CA 0.890 59.019 58.200 -0.119 0.000 0.914 19 S CB -0.220 62.998 63.200 0.030 0.000 0.782 19 S HN 0.609 nan 8.310 nan 0.000 0.520 20 G N 1.519 110.314 108.800 -0.007 0.000 2.184 20 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 20 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 20 G C 0.906 175.814 174.900 0.013 0.000 0.975 20 G CA 0.570 45.676 45.100 0.011 0.000 0.642 20 G HN 0.513 nan 8.290 nan 0.000 0.536 21 N N -0.742 117.957 118.700 -0.001 0.000 2.300 21 N HA 0.009 4.749 4.740 -0.000 0.000 0.179 21 N C 1.674 177.095 175.510 -0.148 0.000 1.016 21 N CA 1.312 54.312 53.050 -0.083 0.000 0.876 21 N CB -0.218 38.173 38.487 -0.160 0.000 0.979 21 N HN 0.631 nan 8.380 nan 0.000 0.432 22 Y N 2.047 122.226 120.300 -0.202 0.000 2.145 22 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 22 Y C 2.344 178.182 175.900 -0.102 0.000 1.145 22 Y CA 1.660 59.663 58.100 -0.162 0.000 1.148 22 Y CB 0.006 38.397 38.460 -0.115 0.000 0.981 22 Y HN 0.078 nan 8.280 nan 0.000 0.507 23 E N 0.223 120.530 120.200 0.178 0.000 2.023 23 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 23 E C 2.232 178.817 176.600 -0.025 0.000 1.003 23 E CA 1.703 58.156 56.400 0.088 0.000 0.809 23 E CB -0.381 29.360 29.700 0.067 0.000 0.755 23 E HN 0.492 nan 8.360 nan 0.000 0.449 24 L N 0.677 121.878 121.223 -0.038 0.000 1.971 24 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 24 L C 2.561 179.373 176.870 -0.097 0.000 1.072 24 L CA 1.316 56.124 54.840 -0.053 0.000 0.758 24 L CB -0.426 41.610 42.059 -0.037 0.000 0.889 24 L HN 0.232 nan 8.230 nan 0.000 0.433 25 I N -1.235 119.241 120.570 -0.157 0.000 2.286 25 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 25 I C 2.810 178.794 176.117 -0.221 0.000 1.115 25 I CA 1.352 62.536 61.300 -0.193 0.000 1.392 25 I CB -0.289 37.556 38.000 -0.258 0.000 1.065 25 I HN 0.271 nan 8.210 nan 0.000 0.418 26 S N 1.072 116.600 115.700 -0.287 0.000 2.355 26 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 26 S C 1.861 176.388 174.600 -0.122 0.000 1.031 26 S CA 1.505 59.551 58.200 -0.257 0.000 0.993 26 S CB -0.211 62.808 63.200 -0.302 0.000 0.859 26 S HN 0.398 nan 8.310 nan 0.000 0.453 27 N N 1.281 119.933 118.700 -0.081 0.000 2.223 27 N HA -0.045 4.695 4.740 -0.000 0.000 0.185 27 N C 1.655 177.139 175.510 -0.043 0.000 1.016 27 N CA 1.158 54.184 53.050 -0.040 0.000 0.863 27 N CB -0.383 38.091 38.487 -0.022 0.000 0.983 27 N HN 0.617 nan 8.380 nan 0.000 0.429 28 E N 0.133 120.296 120.200 -0.061 0.000 2.072 28 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 28 E C 1.763 178.324 176.600 -0.065 0.000 0.982 28 E CA 0.342 56.709 56.400 -0.055 0.000 0.803 28 E CB -0.080 29.583 29.700 -0.061 0.000 0.755 28 E HN 0.074 nan 8.360 nan 0.000 0.453 29 L N 1.741 122.908 121.223 -0.093 0.000 2.083 29 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 29 L C 1.682 178.507 176.870 -0.076 0.000 1.083 29 L CA 1.825 56.599 54.840 -0.110 0.000 0.752 29 L CB -0.242 41.728 42.059 -0.148 0.000 0.899 29 L HN -0.065 nan 8.230 nan 0.000 0.433 30 K N -0.561 119.811 120.400 -0.047 0.000 1.965 30 K HA -0.180 4.140 4.320 -0.000 0.000 0.218 30 K C 2.083 178.691 176.600 0.013 0.000 1.048 30 K CA 1.632 57.920 56.287 0.001 0.000 0.960 30 K CB -0.729 31.774 32.500 0.005 0.000 0.732 30 K HN 0.421 nan 8.250 nan 0.000 0.444 31 A N 1.867 124.688 122.820 0.001 0.000 1.894 31 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 31 A C 2.173 179.764 177.584 0.011 0.000 1.237 31 A CA 2.373 54.415 52.037 0.007 0.000 0.660 31 A CB -0.839 18.159 19.000 -0.003 0.000 0.835 31 A HN 0.313 nan 8.150 nan 0.000 0.461 32 R N -0.872 119.623 120.500 -0.008 0.000 2.070 32 R HA -0.046 4.294 4.340 -0.000 0.000 0.233 32 R C 2.242 178.547 176.300 0.009 0.000 1.137 32 R CA 1.464 57.558 56.100 -0.010 0.000 0.945 32 R CB -0.636 29.641 30.300 -0.038 0.000 0.845 32 R HN 0.561 nan 8.270 nan 0.000 0.430 33 L N 0.569 121.790 121.223 -0.004 0.000 2.051 33 L HA -0.261 4.078 4.340 -0.000 0.000 0.214 33 L C 2.427 179.415 176.870 0.197 0.000 1.076 33 L CA 1.029 55.910 54.840 0.068 0.000 0.758 33 L CB -0.478 41.627 42.059 0.076 0.000 0.890 33 L HN 0.220 nan 8.230 nan 0.000 0.433 34 L N -0.933 120.370 121.223 0.133 0.000 2.179 34 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 34 L C 2.476 179.397 176.870 0.084 0.000 1.096 34 L CA 1.571 56.480 54.840 0.116 0.000 0.779 34 L CB -0.814 41.291 42.059 0.077 0.000 0.922 34 L HN 0.247 nan 8.230 nan 0.000 0.443 35 Q N 0.386 120.224 119.800 0.063 0.000 2.046 35 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 35 Q C 1.673 177.706 176.000 0.056 0.000 0.975 35 Q CA 1.990 57.821 55.803 0.046 0.000 0.836 35 Q CB -0.002 28.753 28.738 0.028 0.000 0.896 35 Q HN 0.699 nan 8.270 nan 0.000 0.428 36 E N -0.986 119.257 120.200 0.072 0.000 2.516 36 E HA 0.083 4.433 4.350 -0.000 0.000 0.199 36 E C 0.935 177.601 176.600 0.111 0.000 1.069 36 E CA 0.527 56.976 56.400 0.082 0.000 0.876 36 E CB -0.205 29.547 29.700 0.088 0.000 0.843 36 E HN 0.552 nan 8.360 nan 0.000 0.530 37 G N 0.652 109.519 108.800 0.112 0.000 2.148 37 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 37 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 37 G C 0.518 175.489 174.900 0.118 0.000 0.981 37 G CA 0.259 45.413 45.100 0.090 0.000 0.670 37 G HN 0.478 nan 8.290 nan 0.000 0.528 38 W N 0.425 121.725 121.300 0.000 0.000 2.333 38 W HA -0.041 4.619 4.660 -0.000 0.000 0.316 38 W C 2.280 178.801 176.519 0.004 0.000 1.215 38 W CA 2.939 60.285 57.345 0.002 0.000 1.278 38 W CB -0.562 28.898 29.460 0.001 0.000 1.154 38 W HN 0.220 nan 8.180 nan 0.000 0.486 39 V N 1.051 121.041 119.914 0.126 0.000 2.231 39 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 39 V C 2.198 178.190 176.094 -0.170 0.000 1.054 39 V CA 2.455 64.719 62.300 -0.059 0.000 1.015 39 V CB -1.202 30.669 31.823 0.081 0.000 0.638 39 V HN 0.096 nan 8.190 nan 0.000 0.444 40 D N 0.013 120.365 120.400 -0.080 0.000 2.126 40 D HA -0.205 4.434 4.640 -0.000 0.000 0.190 40 D C 2.223 178.442 176.300 -0.135 0.000 1.001 40 D CA 1.669 55.619 54.000 -0.082 0.000 0.841 40 D CB -0.304 40.473 40.800 -0.038 0.000 0.949 40 D HN 0.474 nan 8.370 nan 0.000 0.446 41 K N 0.191 120.494 120.400 -0.162 0.000 2.034 41 K HA -0.151 4.169 4.320 -0.000 0.000 0.214 41 K C 2.228 178.662 176.600 -0.277 0.000 1.051 41 K CA 1.195 57.365 56.287 -0.194 0.000 0.931 41 K CB -0.377 32.002 32.500 -0.202 0.000 0.715 41 K HN 0.028 nan 8.250 nan 0.000 0.446 42 V N 1.667 121.297 119.914 -0.474 0.000 2.343 42 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 42 V C 2.197 178.125 176.094 -0.277 0.000 1.051 42 V CA 1.580 63.571 62.300 -0.515 0.000 1.036 42 V CB -0.435 30.811 31.823 -0.962 0.000 0.654 42 V HN 0.298 nan 8.190 nan 0.000 0.451 43 K N -0.049 120.222 120.400 -0.214 0.000 2.034 43 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 43 K C 1.956 178.500 176.600 -0.093 0.000 1.051 43 K CA 2.148 58.364 56.287 -0.119 0.000 0.931 43 K CB -0.363 32.085 32.500 -0.086 0.000 0.715 43 K HN 0.512 nan 8.250 nan 0.000 0.446 44 D N 0.667 121.008 120.400 -0.097 0.000 2.084 44 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 44 D C 1.893 178.154 176.300 -0.064 0.000 0.985 44 D CA 1.109 55.068 54.000 -0.069 0.000 0.826 44 D CB -0.296 40.466 40.800 -0.064 0.000 0.978 44 D HN 0.100 nan 8.370 nan 0.000 0.456 45 L N 0.531 121.705 121.223 -0.081 0.000 2.265 45 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 45 L C 2.206 179.046 176.870 -0.050 0.000 1.117 45 L CA 1.150 55.952 54.840 -0.063 0.000 0.782 45 L CB -1.597 40.418 42.059 -0.072 0.000 0.914 45 L HN -0.111 nan 8.230 nan 0.000 0.441 46 T N -0.597 113.924 114.554 -0.056 0.000 2.851 46 T HA -0.081 4.269 4.350 -0.000 0.000 0.262 46 T C 1.896 176.587 174.700 -0.015 0.000 1.043 46 T CA 1.146 63.230 62.100 -0.027 0.000 1.140 46 T CB -0.097 68.758 68.868 -0.022 0.000 0.872 46 T HN 0.315 nan 8.240 nan 0.000 0.446 47 K N 1.297 121.683 120.400 -0.023 0.000 2.057 47 K HA -0.041 4.278 4.320 -0.000 0.000 0.207 47 K C 2.735 179.327 176.600 -0.014 0.000 1.049 47 K CA 1.396 57.673 56.287 -0.016 0.000 0.931 47 K CB -0.167 32.321 32.500 -0.021 0.000 0.714 47 K HN 0.180 nan 8.250 nan 0.000 0.440 48 S N 1.250 116.938 115.700 -0.020 0.000 2.370 48 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 48 S C 1.975 176.567 174.600 -0.012 0.000 1.033 48 S CA 1.774 59.964 58.200 -0.017 0.000 1.011 48 S CB -0.246 62.941 63.200 -0.021 0.000 0.852 48 S HN 0.349 nan 8.310 nan 0.000 0.457 49 E N 1.708 121.901 120.200 -0.012 0.000 2.072 49 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 49 E C 1.946 178.544 176.600 -0.002 0.000 0.982 49 E CA 1.042 57.437 56.400 -0.008 0.000 0.803 49 E CB -0.399 29.296 29.700 -0.008 0.000 0.755 49 E HN 0.428 nan 8.360 nan 0.000 0.453 50 M N 0.362 119.963 119.600 0.002 0.000 2.346 50 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 50 M C 0.021 176.323 176.300 0.003 0.000 1.064 50 M CA 0.741 56.045 55.300 0.007 0.000 1.083 50 M CB -0.293 32.313 32.600 0.009 0.000 1.399 50 M HN -0.021 nan 8.290 nan 0.000 0.435 51 N N 1.713 120.412 118.700 -0.002 0.000 2.372 51 N HA 0.241 4.981 4.740 -0.000 0.000 0.291 51 N C -0.387 175.121 175.510 -0.004 0.000 1.024 51 N CA -0.498 52.551 53.050 -0.003 0.000 0.873 51 N CB 1.321 39.805 38.487 -0.005 0.000 1.206 51 N HN 0.068 nan 8.380 nan 0.000 0.486 52 I N 0.442 121.011 120.570 -0.003 0.000 3.275 52 I HA -0.261 3.909 4.170 -0.000 0.000 0.345 52 I C 1.223 177.340 176.117 0.001 0.000 1.202 52 I CA 0.134 61.433 61.300 -0.001 0.000 1.483 52 I CB -0.802 37.198 38.000 -0.001 0.000 1.293 52 I HN 0.582 nan 8.210 nan 0.000 0.508 53 N N 4.722 123.423 118.700 0.001 0.000 2.096 53 N HA -0.332 4.408 4.740 -0.000 0.000 0.195 53 N C 1.031 176.544 175.510 0.005 0.000 1.017 53 N CA 1.651 54.703 53.050 0.003 0.000 0.870 53 N CB -0.460 38.029 38.487 0.002 0.000 1.024 53 N HN 0.865 nan 8.380 nan 0.000 0.434 54 E N -0.195 120.007 120.200 0.004 0.000 2.282 54 E HA -0.267 4.083 4.350 -0.000 0.000 0.228 54 E C -1.105 175.499 176.600 0.007 0.000 1.314 54 E CA 0.596 56.998 56.400 0.004 0.000 0.716 54 E CB -1.741 27.960 29.700 0.003 0.000 1.167 54 E HN 0.408 nan 8.360 nan 0.000 0.372 55 S N 1.388 117.093 115.700 0.009 0.000 3.631 55 S HA -0.024 4.446 4.470 -0.000 0.000 0.431 55 S C 0.314 174.923 174.600 0.016 0.000 1.132 55 S CA 0.817 59.025 58.200 0.013 0.000 1.188 55 S CB -0.169 63.039 63.200 0.012 0.000 0.805 55 S HN 0.528 nan 8.310 nan 0.000 0.526 56 T N 0.918 115.484 114.554 0.021 0.000 2.910 56 T HA 0.526 4.876 4.350 -0.000 0.000 0.287 56 T C -0.422 174.302 174.700 0.039 0.000 1.050 56 T CA -1.118 60.995 62.100 0.022 0.000 1.011 56 T CB 1.406 70.282 68.868 0.014 0.000 1.195 56 T HN 0.457 nan 8.240 nan 0.000 0.540 57 N N -0.654 118.073 118.700 0.045 0.000 2.443 57 N HA 0.232 4.971 4.740 -0.000 0.000 0.293 57 N C 0.638 176.216 175.510 0.113 0.000 1.159 57 N CA -0.764 52.336 53.050 0.084 0.000 0.904 57 N CB 1.430 39.965 38.487 0.080 0.000 1.214 57 N HN 0.628 nan 8.380 nan 0.000 0.513 58 F N 2.301 122.255 119.950 0.006 0.000 2.101 58 F HA -0.350 4.177 4.527 -0.000 0.000 0.298 58 F C 2.350 178.157 175.800 0.011 0.000 1.076 58 F CA 2.820 60.826 58.000 0.009 0.000 1.248 58 F CB -0.895 38.113 39.000 0.013 0.000 0.999 58 F HN 0.686 nan 8.300 nan 0.000 0.488 59 T N -1.265 113.209 114.554 -0.133 0.000 2.622 59 T HA -0.281 4.069 4.350 -0.000 0.000 0.266 59 T C 1.853 176.439 174.700 -0.191 0.000 1.047 59 T CA 1.575 63.538 62.100 -0.229 0.000 1.159 59 T CB -0.919 67.911 68.868 -0.064 0.000 0.863 59 T HN 0.489 nan 8.240 nan 0.000 0.422 60 Q N 1.333 121.078 119.800 -0.091 0.000 2.062 60 Q HA -0.113 4.227 4.340 -0.000 0.000 0.209 60 Q C 2.588 178.537 176.000 -0.085 0.000 0.996 60 Q CA 1.909 57.673 55.803 -0.065 0.000 0.859 60 Q CB -0.728 27.994 28.738 -0.027 0.000 0.920 60 Q HN 0.774 nan 8.270 nan 0.000 0.415 61 I N -0.286 120.232 120.570 -0.086 0.000 2.353 61 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 61 I C 2.252 178.290 176.117 -0.131 0.000 1.119 61 I CA 0.737 61.994 61.300 -0.073 0.000 1.417 61 I CB -0.100 37.891 38.000 -0.015 0.000 1.078 61 I HN 0.107 nan 8.210 nan 0.000 0.421 62 L N 1.860 122.912 121.223 -0.285 0.000 2.013 62 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 62 L C 2.793 179.551 176.870 -0.188 0.000 1.073 62 L CA 2.600 57.221 54.840 -0.366 0.000 0.753 62 L CB -0.988 40.610 42.059 -0.769 0.000 0.890 62 L HN 0.596 nan 8.230 nan 0.000 0.432 63 S N -2.693 112.913 115.700 -0.156 0.000 2.370 63 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 63 S C 1.835 176.400 174.600 -0.058 0.000 1.033 63 S CA 1.727 59.873 58.200 -0.091 0.000 1.011 63 S CB -1.274 61.882 63.200 -0.074 0.000 0.852 63 S HN 0.563 nan 8.310 nan 0.000 0.457 64 T N 1.368 115.888 114.554 -0.056 0.000 2.896 64 T HA 0.141 4.491 4.350 -0.000 0.000 0.263 64 T C 1.838 176.523 174.700 -0.025 0.000 1.050 64 T CA 1.110 63.189 62.100 -0.034 0.000 1.140 64 T CB -0.253 68.596 68.868 -0.030 0.000 0.877 64 T HN 0.273 nan 8.240 nan 0.000 0.457 65 V N 0.750 120.646 119.914 -0.030 0.000 2.825 65 V HA 0.027 4.147 4.120 -0.000 0.000 0.246 65 V C 2.394 178.494 176.094 0.009 0.000 1.068 65 V CA 0.925 63.217 62.300 -0.013 0.000 1.088 65 V CB -0.137 31.680 31.823 -0.011 0.000 0.733 65 V HN 0.443 nan 8.190 nan 0.000 0.468 66 E N 0.844 121.044 120.200 0.001 0.000 2.026 66 E HA -0.241 4.109 4.350 -0.000 0.000 0.206 66 E C -0.258 176.374 176.600 0.054 0.000 1.028 66 E CA 2.466 58.886 56.400 0.034 0.000 0.845 66 E CB -0.903 28.797 29.700 -0.000 0.000 0.772 66 E HN 0.462 nan 8.360 nan 0.000 0.462 67 P HA -0.266 nan 4.420 nan 0.000 0.214 67 P C 1.037 178.371 177.300 0.057 0.000 1.172 67 P CA 1.724 64.846 63.100 0.036 0.000 0.925 67 P CB -0.170 31.541 31.700 0.018 0.000 0.793 68 K N -0.351 120.077 120.400 0.047 0.000 2.074 68 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 68 K C 2.278 178.943 176.600 0.108 0.000 1.048 68 K CA 1.709 58.029 56.287 0.056 0.000 0.926 68 K CB -1.217 31.298 32.500 0.025 0.000 0.713 68 K HN 0.132 nan 8.250 nan 0.000 0.444 69 A N 1.006 123.905 122.820 0.132 0.000 1.877 69 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 69 A C 2.321 180.169 177.584 0.441 0.000 1.186 69 A CA 1.439 53.640 52.037 0.274 0.000 0.620 69 A CB -0.604 18.550 19.000 0.258 0.000 0.822 69 A HN 0.190 nan 8.150 nan 0.000 0.443 70 L N -0.245 121.127 121.223 0.248 0.000 2.046 70 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 70 L C 2.549 179.485 176.870 0.110 0.000 1.077 70 L CA 1.661 56.590 54.840 0.147 0.000 0.747 70 L CB -0.675 41.429 42.059 0.076 0.000 0.896 70 L HN 0.289 nan 8.230 nan 0.000 0.432 71 E N 0.037 120.308 120.200 0.119 0.000 2.049 71 E HA -0.263 4.087 4.350 -0.000 0.000 0.198 71 E C 2.202 178.868 176.600 0.109 0.000 1.007 71 E CA 1.768 58.221 56.400 0.088 0.000 0.809 71 E CB -0.395 29.353 29.700 0.080 0.000 0.749 71 E HN 0.542 nan 8.360 nan 0.000 0.450 72 M N 0.691 120.423 119.600 0.219 0.000 2.539 72 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 72 M C 1.102 177.522 176.300 0.200 0.000 1.069 72 M CA 0.137 55.599 55.300 0.271 0.000 1.081 72 M CB -0.024 32.827 32.600 0.417 0.000 1.412 72 M HN -0.166 nan 8.290 nan 0.000 0.482 73 V N 2.787 122.687 119.914 -0.024 0.000 2.493 73 V HA -0.020 4.100 4.120 -0.000 0.000 0.292 73 V C 0.528 176.553 176.094 -0.114 0.000 1.016 73 V CA -0.446 61.679 62.300 -0.293 0.000 1.097 73 V CB 0.363 31.932 31.823 -0.422 0.000 0.947 73 V HN 0.490 nan 8.190 nan 0.000 0.479 74 S N 4.078 119.725 115.700 -0.088 0.000 2.563 74 S HA 0.020 4.490 4.470 -0.000 0.000 0.294 74 S C 0.633 175.198 174.600 -0.058 0.000 1.279 74 S CA -0.071 58.105 58.200 -0.041 0.000 1.069 74 S CB 0.672 63.858 63.200 -0.024 0.000 0.828 74 S HN 0.851 nan 8.310 nan 0.000 0.497 75 D N 1.954 122.333 120.400 -0.035 0.000 2.219 75 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 75 D C 1.989 178.267 176.300 -0.037 0.000 0.970 75 D CA 1.251 55.229 54.000 -0.036 0.000 0.851 75 D CB -0.244 40.543 40.800 -0.021 0.000 0.943 75 D HN 0.583 nan 8.370 nan 0.000 0.488 76 S N -0.464 115.217 115.700 -0.030 0.000 2.343 76 S HA -0.184 4.286 4.470 -0.000 0.000 0.219 76 S C 2.179 176.755 174.600 -0.040 0.000 1.033 76 S CA 2.364 60.547 58.200 -0.028 0.000 1.014 76 S CB -0.590 62.598 63.200 -0.019 0.000 0.915 76 S HN 0.460 nan 8.310 nan 0.000 0.435 77 T N 0.320 114.842 114.554 -0.053 0.000 2.821 77 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 77 T C 2.053 176.701 174.700 -0.088 0.000 1.046 77 T CA 1.256 63.314 62.100 -0.070 0.000 1.139 77 T CB -0.548 68.268 68.868 -0.088 0.000 0.871 77 T HN 0.413 nan 8.240 nan 0.000 0.454 78 R N 1.152 121.594 120.500 -0.096 0.000 2.070 78 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 78 R C 2.263 178.521 176.300 -0.071 0.000 1.137 78 R CA 1.733 57.773 56.100 -0.101 0.000 0.945 78 R CB -0.368 29.873 30.300 -0.098 0.000 0.845 78 R HN 0.371 nan 8.270 nan 0.000 0.430 79 E N 0.218 120.386 120.200 -0.052 0.000 2.085 79 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 79 E C 1.989 178.568 176.600 -0.036 0.000 0.994 79 E CA 1.812 58.190 56.400 -0.038 0.000 0.801 79 E CB -0.598 29.086 29.700 -0.028 0.000 0.743 79 E HN 0.417 nan 8.360 nan 0.000 0.453 80 T N 1.164 115.694 114.554 -0.040 0.000 2.788 80 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 80 T C 2.136 176.811 174.700 -0.042 0.000 1.044 80 T CA 1.318 63.396 62.100 -0.036 0.000 1.139 80 T CB -0.177 68.668 68.868 -0.037 0.000 0.867 80 T HN -0.014 nan 8.240 nan 0.000 0.454 81 V N 1.118 120.996 119.914 -0.060 0.000 2.346 81 V HA -0.015 4.105 4.120 -0.000 0.000 0.244 81 V C 2.480 178.541 176.094 -0.055 0.000 1.037 81 V CA 1.135 63.392 62.300 -0.072 0.000 1.029 81 V CB -0.636 31.125 31.823 -0.103 0.000 0.663 81 V HN 0.400 nan 8.190 nan 0.000 0.454 82 L N 0.057 121.251 121.223 -0.049 0.000 2.042 82 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 82 L C 2.628 179.491 176.870 -0.012 0.000 1.076 82 L CA 1.908 56.730 54.840 -0.030 0.000 0.749 82 L CB -0.481 41.561 42.059 -0.029 0.000 0.893 82 L HN 0.316 nan 8.230 nan 0.000 0.432 83 K N -0.510 119.882 120.400 -0.013 0.000 2.228 83 K HA -0.200 4.120 4.320 -0.000 0.000 0.202 83 K C 2.108 178.715 176.600 0.012 0.000 1.051 83 K CA 0.914 57.201 56.287 -0.000 0.000 0.960 83 K CB 0.231 32.728 32.500 -0.005 0.000 0.743 83 K HN 0.130 nan 8.250 nan 0.000 0.458 84 Q N 0.999 120.800 119.800 0.003 0.000 2.083 84 Q HA 0.005 4.345 4.340 -0.000 0.000 0.198 84 Q C 1.798 177.827 176.000 0.048 0.000 0.969 84 Q CA 1.304 57.115 55.803 0.014 0.000 0.838 84 Q CB 0.021 28.748 28.738 -0.020 0.000 0.900 84 Q HN 0.341 nan 8.270 nan 0.000 0.436 85 I N -0.407 120.180 120.570 0.028 0.000 2.252 85 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 85 I C 2.483 178.683 176.117 0.138 0.000 1.102 85 I CA 1.097 62.438 61.300 0.069 0.000 1.385 85 I CB -0.257 37.752 38.000 0.016 0.000 1.064 85 I HN 0.175 nan 8.210 nan 0.000 0.414 86 R N 1.198 121.743 120.500 0.074 0.000 2.073 86 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 86 R C 2.177 178.513 176.300 0.060 0.000 1.134 86 R CA 1.621 57.754 56.100 0.056 0.000 0.952 86 R CB -0.111 30.204 30.300 0.024 0.000 0.850 86 R HN 0.348 nan 8.270 nan 0.000 0.433 87 E N -0.321 119.918 120.200 0.066 0.000 2.070 87 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 87 E C 1.747 178.400 176.600 0.087 0.000 1.004 87 E CA 1.649 58.085 56.400 0.060 0.000 0.805 87 E CB -0.301 29.437 29.700 0.063 0.000 0.744 87 E HN 0.302 nan 8.360 nan 0.000 0.451 88 F N 1.606 121.550 119.950 -0.010 0.000 2.046 88 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 88 F C 2.022 177.797 175.800 -0.042 0.000 1.123 88 F CA 1.559 59.555 58.000 -0.007 0.000 1.199 88 F CB -0.389 38.619 39.000 0.014 0.000 0.972 88 F HN -0.098 nan 8.300 nan 0.000 0.474 89 L N -0.074 121.099 121.223 -0.083 0.000 2.191 89 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 89 L C 2.317 179.066 176.870 -0.203 0.000 1.103 89 L CA 1.439 56.151 54.840 -0.214 0.000 0.769 89 L CB -0.805 41.244 42.059 -0.016 0.000 0.908 89 L HN 0.293 nan 8.230 nan 0.000 0.438 90 E N 0.091 120.216 120.200 -0.125 0.000 2.107 90 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 90 E C 1.778 178.298 176.600 -0.134 0.000 0.982 90 E CA 0.686 57.026 56.400 -0.100 0.000 0.809 90 E CB 0.098 29.768 29.700 -0.050 0.000 0.756 90 E HN 0.415 nan 8.360 nan 0.000 0.459 91 E N 0.138 120.238 120.200 -0.166 0.000 2.511 91 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 91 E C 1.254 177.709 176.600 -0.240 0.000 1.066 91 E CA 0.183 56.488 56.400 -0.159 0.000 0.871 91 E CB 0.264 29.897 29.700 -0.111 0.000 0.863 91 E HN 0.264 nan 8.360 nan 0.000 0.520 92 I N -0.904 119.471 120.570 -0.325 0.000 4.338 92 I HA 0.065 4.235 4.170 -0.000 0.000 0.315 92 I C 0.614 176.577 176.117 -0.257 0.000 1.262 92 I CA -0.080 60.984 61.300 -0.393 0.000 1.298 92 I CB 0.824 38.425 38.000 -0.664 0.000 1.257 92 I HN -0.135 nan 8.210 nan 0.000 0.444 93 V N 0.000 119.793 119.914 -0.202 0.000 2.409 93 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 93 V CA 0.000 62.219 62.300 -0.134 0.000 1.235 93 V CB 0.000 31.758 31.823 -0.108 0.000 1.184 93 V HN 0.000 nan 8.190 nan 0.000 0.556