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 1xk4_1_G DATA FIRST_RESID 4 DATA SEQUENCE KMSQLERNIE TIINTFHQYS VKLGHPDTLN QGEFKELVRK DLQNFLKKEN DATA SEQUENCE KNEKVIEHIM EDLDTNADKQ LSFEEFIMLM ARLTWASHEK MH 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.006 0.000 0.988 4 K CA 0.000 56.290 56.287 0.005 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 M N 3.323 122.926 119.600 0.007 0.000 2.252 5 M HA -0.001 4.479 4.480 0.000 0.000 0.348 5 M C 0.701 177.008 176.300 0.012 0.000 1.334 5 M CA 0.347 55.652 55.300 0.008 0.000 1.071 5 M CB 0.720 33.325 32.600 0.008 0.000 1.763 5 M HN 0.248 nan 8.290 nan 0.000 0.452 6 S N 2.797 118.505 115.700 0.014 0.000 2.661 6 S HA 0.090 4.560 4.470 0.000 0.000 0.265 6 S C 0.727 175.339 174.600 0.021 0.000 1.225 6 S CA -0.562 57.648 58.200 0.017 0.000 0.986 6 S CB 1.076 64.286 63.200 0.017 0.000 1.008 6 S HN 0.858 nan 8.310 nan 0.000 0.565 7 Q N -0.841 118.973 119.800 0.023 0.000 2.061 7 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 7 Q C 1.946 177.966 176.000 0.033 0.000 0.984 7 Q CA 1.567 57.387 55.803 0.028 0.000 0.846 7 Q CB -0.350 28.406 28.738 0.029 0.000 0.902 7 Q HN 0.715 nan 8.270 nan 0.000 0.421 8 L N 1.070 122.313 121.223 0.032 0.000 2.056 8 L HA -0.142 4.198 4.340 0.000 0.000 0.207 8 L C 1.782 178.675 176.870 0.039 0.000 1.078 8 L CA 1.909 56.772 54.840 0.037 0.000 0.749 8 L CB -0.441 41.638 42.059 0.034 0.000 0.901 8 L HN 0.238 nan 8.230 nan 0.000 0.433 9 E N -0.809 119.410 120.200 0.031 0.000 2.077 9 E HA -0.232 4.118 4.350 0.000 0.000 0.193 9 E C 2.292 178.911 176.600 0.031 0.000 0.989 9 E CA 1.258 57.675 56.400 0.028 0.000 0.800 9 E CB -0.114 29.597 29.700 0.018 0.000 0.746 9 E HN 0.446 nan 8.360 nan 0.000 0.452 10 R N 0.566 121.084 120.500 0.031 0.000 2.096 10 R HA -0.078 4.263 4.340 0.000 0.000 0.235 10 R C 2.006 178.334 176.300 0.047 0.000 1.127 10 R CA 1.211 57.331 56.100 0.033 0.000 0.968 10 R CB -0.120 30.197 30.300 0.029 0.000 0.861 10 R HN 0.150 nan 8.270 nan 0.000 0.440 11 N N 0.709 119.441 118.700 0.052 0.000 2.188 11 N HA -0.114 4.626 4.740 0.000 0.000 0.184 11 N C 1.823 177.387 175.510 0.089 0.000 1.018 11 N CA 1.140 54.230 53.050 0.067 0.000 0.858 11 N CB -0.111 38.415 38.487 0.065 0.000 0.989 11 N HN 0.217 nan 8.380 nan 0.000 0.426 12 I N 1.285 121.906 120.570 0.085 0.000 2.252 12 I HA -0.219 3.951 4.170 0.000 0.000 0.245 12 I C 2.461 178.641 176.117 0.105 0.000 1.102 12 I CA 0.986 62.352 61.300 0.110 0.000 1.385 12 I CB -0.146 37.906 38.000 0.087 0.000 1.064 12 I HN 0.197 nan 8.210 nan 0.000 0.414 13 E N 0.474 120.713 120.200 0.065 0.000 2.118 13 E HA -0.228 4.122 4.350 0.000 0.000 0.195 13 E C 1.993 178.640 176.600 0.078 0.000 0.992 13 E CA 1.841 58.269 56.400 0.046 0.000 0.804 13 E CB 0.063 29.777 29.700 0.025 0.000 0.741 13 E HN 0.370 nan 8.360 nan 0.000 0.458 14 T N 0.935 115.543 114.554 0.091 0.000 2.788 14 T HA -0.114 4.236 4.350 0.000 0.000 0.268 14 T C 1.825 176.630 174.700 0.175 0.000 1.044 14 T CA 1.341 63.507 62.100 0.110 0.000 1.139 14 T CB -0.153 68.769 68.868 0.089 0.000 0.867 14 T HN 0.201 nan 8.240 nan 0.000 0.454 15 I N 0.484 121.184 120.570 0.217 0.000 2.202 15 I HA -0.114 4.056 4.170 0.000 0.000 0.242 15 I C 2.241 178.622 176.117 0.440 0.000 1.091 15 I CA 1.288 62.799 61.300 0.351 0.000 1.368 15 I CB -0.394 37.827 38.000 0.367 0.000 1.058 15 I HN 0.201 nan 8.210 nan 0.000 0.410 16 I N 0.840 121.590 120.570 0.300 0.000 2.226 16 I HA -0.322 3.849 4.170 0.000 0.000 0.245 16 I C 2.321 178.566 176.117 0.213 0.000 1.100 16 I CA 1.763 63.155 61.300 0.153 0.000 1.374 16 I CB -0.492 37.447 38.000 -0.101 0.000 1.057 16 I HN 0.317 nan 8.210 nan 0.000 0.413 17 N N 0.216 119.015 118.700 0.166 0.000 2.142 17 N HA -0.159 4.581 4.740 0.000 0.000 0.186 17 N C 1.714 177.358 175.510 0.223 0.000 1.023 17 N CA 1.800 54.949 53.050 0.165 0.000 0.852 17 N CB -0.002 38.543 38.487 0.097 0.000 0.998 17 N HN 0.152 nan 8.380 nan 0.000 0.424 18 T N -0.264 114.438 114.554 0.246 0.000 2.684 18 T HA -0.158 4.192 4.350 0.000 0.000 0.267 18 T C 1.487 176.381 174.700 0.324 0.000 1.036 18 T CA 1.305 63.572 62.100 0.279 0.000 1.148 18 T CB -0.604 68.445 68.868 0.300 0.000 0.863 18 T HN 0.323 nan 8.240 nan 0.000 0.436 19 F N 1.282 121.332 119.950 0.167 0.000 2.126 19 F HA -0.182 4.345 4.527 0.000 0.000 0.299 19 F C 2.404 178.257 175.800 0.089 0.000 1.096 19 F CA 1.978 59.983 58.000 0.009 0.000 1.255 19 F CB -0.394 38.655 39.000 0.080 0.000 0.997 19 F HN 0.266 nan 8.300 nan 0.000 0.479 20 H N -0.136 119.074 119.070 0.233 0.000 2.353 20 H HA -0.180 4.376 4.556 0.000 0.000 0.300 20 H C 2.284 177.578 175.328 -0.056 0.000 1.090 20 H CA 2.087 58.188 56.048 0.089 0.000 1.327 20 H CB -0.461 29.363 29.762 0.103 0.000 1.383 20 H HN 0.386 nan 8.280 nan 0.000 0.508 21 Q N -0.262 119.478 119.800 -0.100 0.000 2.112 21 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 21 Q C 1.415 177.096 176.000 -0.532 0.000 0.987 21 Q CA 2.230 57.833 55.803 -0.332 0.000 0.858 21 Q CB -0.521 28.009 28.738 -0.347 0.000 0.905 21 Q HN 0.708 nan 8.270 nan 0.000 0.420 22 Y N -0.600 119.563 120.300 -0.228 0.000 2.389 22 Y HA 0.109 4.659 4.550 0.000 0.000 0.292 22 Y C 2.647 178.369 175.900 -0.297 0.000 1.117 22 Y CA 0.723 58.679 58.100 -0.239 0.000 1.195 22 Y CB -0.221 38.106 38.460 -0.222 0.000 1.076 22 Y HN 0.313 nan 8.280 nan 0.000 0.548 23 S N -0.804 114.716 115.700 -0.299 0.000 2.402 23 S HA -0.138 4.332 4.470 0.000 0.000 0.229 23 S C 1.903 176.384 174.600 -0.198 0.000 1.021 23 S CA 1.110 59.119 58.200 -0.319 0.000 0.974 23 S CB -0.872 62.029 63.200 -0.499 0.000 0.800 23 S HN 0.239 nan 8.310 nan 0.000 0.484 24 V N 1.334 121.082 119.914 -0.277 0.000 3.461 24 V HA 0.138 4.258 4.120 0.000 0.000 0.267 24 V C 2.018 178.015 176.094 -0.162 0.000 1.186 24 V CA 0.881 63.042 62.300 -0.232 0.000 1.154 24 V CB -0.631 30.943 31.823 -0.415 0.000 0.802 24 V HN 0.460 nan 8.190 nan 0.000 0.474 25 K N -0.145 120.165 120.400 -0.151 0.000 2.097 25 K HA 0.046 4.366 4.320 0.000 0.000 0.206 25 K C 0.356 176.915 176.600 -0.069 0.000 1.049 25 K CA 0.825 57.049 56.287 -0.105 0.000 0.933 25 K CB 0.224 32.675 32.500 -0.082 0.000 0.717 25 K HN 0.273 nan 8.250 nan 0.000 0.442 26 L N -1.233 119.954 121.223 -0.058 0.000 2.643 26 L HA 0.290 4.630 4.340 0.000 0.000 0.256 26 L C -0.276 176.572 176.870 -0.036 0.000 0.931 26 L CA 0.546 55.361 54.840 -0.042 0.000 0.895 26 L CB 1.200 43.243 42.059 -0.026 0.000 1.430 26 L HN 0.494 nan 8.230 nan 0.000 0.419 27 G N 3.281 112.050 108.800 -0.052 0.000 2.553 27 G HA2 -0.191 3.769 3.960 0.000 0.000 0.242 27 G HA3 -0.191 3.769 3.960 0.000 0.000 0.242 27 G C -0.216 174.615 174.900 -0.115 0.000 1.277 27 G CA -0.043 45.015 45.100 -0.071 0.000 0.910 27 G HN 0.920 nan 8.290 nan 0.000 0.576 28 H N 2.211 121.286 119.070 0.008 0.000 2.964 28 H HA 0.190 4.746 4.556 0.000 0.000 0.328 28 H C -1.152 174.187 175.328 0.018 0.000 1.030 28 H CA -0.041 56.021 56.048 0.023 0.000 1.445 28 H CB 1.262 31.049 29.762 0.041 0.000 1.449 28 H HN 0.324 nan 8.280 nan 0.000 0.581 29 P HA -0.063 nan 4.420 nan 0.000 0.233 29 P C 0.693 178.067 177.300 0.123 0.000 1.167 29 P CA 0.912 64.051 63.100 0.065 0.000 0.770 29 P CB 0.423 32.158 31.700 0.059 0.000 0.837 30 D N -0.147 120.371 120.400 0.197 0.000 2.462 30 D HA 0.066 4.706 4.640 0.000 0.000 0.221 30 D C -0.068 176.467 176.300 0.392 0.000 1.173 30 D CA 0.094 54.278 54.000 0.307 0.000 0.831 30 D CB 0.180 41.127 40.800 0.245 0.000 1.001 30 D HN 0.092 nan 8.370 nan 0.000 0.499 31 T N -2.576 112.119 114.554 0.236 0.000 2.906 31 T HA 0.577 4.927 4.350 0.000 0.000 0.295 31 T C -0.374 174.316 174.700 -0.015 0.000 1.075 31 T CA -0.928 61.301 62.100 0.214 0.000 1.005 31 T CB 1.426 70.385 68.868 0.152 0.000 1.136 31 T HN -0.060 nan 8.240 nan 0.000 0.498 32 L N 3.447 124.636 121.223 -0.056 0.000 2.264 32 L HA 0.446 4.786 4.340 0.000 0.000 0.289 32 L C 0.481 177.358 176.870 0.011 0.000 1.044 32 L CA -1.048 53.727 54.840 -0.107 0.000 0.807 32 L CB 0.970 42.968 42.059 -0.102 0.000 1.192 32 L HN 0.829 nan 8.230 nan 0.000 0.425 33 N N 2.191 120.904 118.700 0.022 0.000 2.364 33 N HA 0.001 4.741 4.740 0.000 0.000 0.264 33 N C 0.524 176.075 175.510 0.068 0.000 1.263 33 N CA -0.454 52.622 53.050 0.043 0.000 0.959 33 N CB 0.508 39.020 38.487 0.043 0.000 1.204 33 N HN 0.609 nan 8.380 nan 0.000 0.550 34 Q N -0.696 119.141 119.800 0.062 0.000 2.084 34 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 34 Q C 1.654 177.722 176.000 0.114 0.000 0.978 34 Q CA 1.982 57.842 55.803 0.095 0.000 0.844 34 Q CB -0.763 28.010 28.738 0.058 0.000 0.898 34 Q HN 0.852 nan 8.270 nan 0.000 0.426 35 G N 0.225 109.064 108.800 0.064 0.000 2.408 35 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 35 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 35 G C 1.018 175.937 174.900 0.032 0.000 1.150 35 G CA 0.803 45.928 45.100 0.041 0.000 0.776 35 G HN 0.446 nan 8.290 nan 0.000 0.542 36 E N -0.528 119.696 120.200 0.041 0.000 2.107 36 E HA -0.034 4.317 4.350 0.000 0.000 0.191 36 E C 1.991 178.563 176.600 -0.047 0.000 0.982 36 E CA 0.501 56.914 56.400 0.023 0.000 0.809 36 E CB -0.205 29.505 29.700 0.016 0.000 0.756 36 E HN 0.441 nan 8.360 nan 0.000 0.459 37 F N 2.124 122.007 119.950 -0.111 0.000 2.134 37 F HA -0.154 4.374 4.527 0.000 0.000 0.299 37 F C 1.819 177.554 175.800 -0.108 0.000 1.097 37 F CA 1.461 59.402 58.000 -0.098 0.000 1.264 37 F CB 0.122 39.114 39.000 -0.013 0.000 1.001 37 F HN -0.209 nan 8.300 nan 0.000 0.479 38 K N 0.004 120.354 120.400 -0.084 0.000 2.097 38 K HA -0.212 4.108 4.320 0.000 0.000 0.206 38 K C 2.100 178.550 176.600 -0.251 0.000 1.049 38 K CA 1.729 57.913 56.287 -0.172 0.000 0.933 38 K CB -0.311 32.168 32.500 -0.034 0.000 0.717 38 K HN 0.364 nan 8.250 nan 0.000 0.442 39 E N 1.062 121.122 120.200 -0.234 0.000 2.077 39 E HA -0.167 4.183 4.350 0.000 0.000 0.193 39 E C 2.023 178.301 176.600 -0.537 0.000 0.989 39 E CA 0.721 56.970 56.400 -0.252 0.000 0.800 39 E CB 0.031 29.674 29.700 -0.094 0.000 0.746 39 E HN 0.213 nan 8.360 nan 0.000 0.452 40 L N 0.173 120.846 121.223 -0.917 0.000 2.027 40 L HA -0.164 4.176 4.340 0.000 0.000 0.206 40 L C 2.235 178.796 176.870 -0.514 0.000 1.074 40 L CA 0.970 55.174 54.840 -1.061 0.000 0.745 40 L CB -0.102 41.394 42.059 -0.939 0.000 0.898 40 L HN 0.048 nan 8.230 nan 0.000 0.433 41 V N 0.164 119.765 119.914 -0.523 0.000 2.343 41 V HA -0.242 3.879 4.120 0.000 0.000 0.247 41 V C 2.794 178.751 176.094 -0.229 0.000 1.051 41 V CA 1.557 63.630 62.300 -0.379 0.000 1.036 41 V CB -0.859 30.651 31.823 -0.523 0.000 0.654 41 V HN 0.455 nan 8.190 nan 0.000 0.451 42 R N 0.443 120.813 120.500 -0.218 0.000 2.091 42 R HA -0.115 4.225 4.340 0.000 0.000 0.238 42 R C 2.196 178.441 176.300 -0.092 0.000 1.136 42 R CA 1.454 57.479 56.100 -0.125 0.000 0.959 42 R CB -0.385 29.855 30.300 -0.099 0.000 0.856 42 R HN 0.549 nan 8.270 nan 0.000 0.437 43 K N -0.268 120.068 120.400 -0.108 0.000 2.172 43 K HA 0.045 4.365 4.320 0.000 0.000 0.203 43 K C 1.452 178.026 176.600 -0.042 0.000 1.040 43 K CA 0.628 56.889 56.287 -0.044 0.000 0.974 43 K CB 0.180 32.693 32.500 0.021 0.000 0.857 43 K HN 0.102 nan 8.250 nan 0.000 0.464 44 D N 0.864 121.226 120.400 -0.064 0.000 2.323 44 D HA -0.003 4.637 4.640 0.000 0.000 0.209 44 D C 1.035 177.283 176.300 -0.088 0.000 0.973 44 D CA 0.785 54.760 54.000 -0.042 0.000 0.874 44 D CB 0.465 41.278 40.800 0.022 0.000 0.930 44 D HN 0.112 nan 8.370 nan 0.000 0.521 45 L N 1.470 122.637 121.223 -0.094 0.000 3.218 45 L HA 0.129 4.469 4.340 0.000 0.000 0.279 45 L C 1.996 178.846 176.870 -0.033 0.000 1.287 45 L CA -0.153 54.640 54.840 -0.077 0.000 1.024 45 L CB 0.420 42.455 42.059 -0.040 0.000 1.409 45 L HN -0.124 nan 8.230 nan 0.000 0.580 46 Q N -0.734 119.040 119.800 -0.043 0.000 2.226 46 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 46 Q C 0.885 176.902 176.000 0.027 0.000 0.975 46 Q CA 1.492 57.287 55.803 -0.014 0.000 0.866 46 Q CB -0.010 28.717 28.738 -0.019 0.000 0.915 46 Q HN 0.535 nan 8.270 nan 0.000 0.440 47 N N 0.087 118.817 118.700 0.051 0.000 2.333 47 N HA 0.061 4.801 4.740 0.000 0.000 0.183 47 N C 1.712 177.384 175.510 0.271 0.000 1.030 47 N CA 0.718 53.849 53.050 0.135 0.000 0.867 47 N CB -0.360 38.214 38.487 0.145 0.000 1.027 47 N HN 0.245 nan 8.380 nan 0.000 0.435 48 F N 1.349 121.295 119.950 -0.006 0.000 2.171 48 F HA 0.012 4.539 4.527 0.000 0.000 0.300 48 F C 1.453 177.250 175.800 -0.005 0.000 1.090 48 F CA 0.564 58.561 58.000 -0.004 0.000 1.293 48 F CB 0.179 39.178 39.000 -0.002 0.000 1.013 48 F HN -0.104 nan 8.300 nan 0.000 0.486 49 L N 0.216 121.547 121.223 0.181 0.000 2.984 49 L HA 0.095 4.436 4.340 0.000 0.000 0.246 49 L C 1.646 178.548 176.870 0.054 0.000 1.268 49 L CA -0.117 54.775 54.840 0.088 0.000 1.054 49 L CB 0.010 42.102 42.059 0.054 0.000 1.393 49 L HN 0.038 nan 8.230 nan 0.000 0.532 50 K N 1.296 121.734 120.400 0.063 0.000 2.020 50 K HA -0.253 4.067 4.320 0.000 0.000 0.212 50 K C 2.081 178.697 176.600 0.026 0.000 1.050 50 K CA 1.720 58.031 56.287 0.040 0.000 0.929 50 K CB 0.147 32.674 32.500 0.045 0.000 0.714 50 K HN 0.221 nan 8.250 nan 0.000 0.443 51 K N 0.367 120.783 120.400 0.027 0.000 2.026 51 K HA -0.186 4.134 4.320 0.000 0.000 0.208 51 K C 1.815 178.428 176.600 0.023 0.000 1.048 51 K CA 1.981 58.281 56.287 0.021 0.000 0.929 51 K CB 0.032 32.543 32.500 0.019 0.000 0.713 51 K HN 0.124 nan 8.250 nan 0.000 0.439 52 E N 0.757 120.974 120.200 0.029 0.000 2.106 52 E HA -0.114 4.236 4.350 0.000 0.000 0.192 52 E C 1.693 178.304 176.600 0.018 0.000 0.984 52 E CA 0.899 57.319 56.400 0.032 0.000 0.806 52 E CB -0.178 29.550 29.700 0.047 0.000 0.750 52 E HN 0.301 nan 8.360 nan 0.000 0.458 53 N N 0.694 119.399 118.700 0.007 0.000 2.348 53 N HA -0.142 4.598 4.740 0.000 0.000 0.185 53 N C 1.045 176.552 175.510 -0.006 0.000 1.019 53 N CA 0.796 53.840 53.050 -0.010 0.000 0.880 53 N CB 0.033 38.510 38.487 -0.018 0.000 0.965 53 N HN 0.221 nan 8.380 nan 0.000 0.437 54 K N 0.045 120.446 120.400 0.003 0.000 2.439 54 K HA -0.007 4.313 4.320 0.000 0.000 0.197 54 K C 0.292 176.893 176.600 0.002 0.000 1.041 54 K CA 0.289 56.577 56.287 0.003 0.000 0.970 54 K CB 0.135 32.639 32.500 0.007 0.000 0.773 54 K HN 0.006 nan 8.250 nan 0.000 0.479 55 N N 0.957 119.659 118.700 0.003 0.000 2.540 55 N HA 0.000 4.740 4.740 0.000 0.000 0.275 55 N C -0.032 175.470 175.510 -0.014 0.000 1.053 55 N CA -0.142 52.907 53.050 -0.001 0.000 0.876 55 N CB 1.561 40.054 38.487 0.009 0.000 1.284 55 N HN -0.004 nan 8.380 nan 0.000 0.518 56 E N 2.758 122.945 120.200 -0.022 0.000 2.171 56 E HA -0.189 4.161 4.350 0.000 0.000 0.197 56 E C 0.678 177.239 176.600 -0.065 0.000 0.997 56 E CA 1.455 57.837 56.400 -0.030 0.000 0.810 56 E CB 0.331 30.016 29.700 -0.025 0.000 0.738 56 E HN 0.533 nan 8.360 nan 0.000 0.467 57 K N -0.244 120.096 120.400 -0.100 0.000 2.148 57 K HA -0.081 4.239 4.320 0.000 0.000 0.204 57 K C 2.090 178.467 176.600 -0.372 0.000 1.050 57 K CA 1.110 57.250 56.287 -0.245 0.000 0.942 57 K CB 0.129 32.516 32.500 -0.188 0.000 0.724 57 K HN 0.035 nan 8.250 nan 0.000 0.446 58 V N 1.985 121.830 119.914 -0.114 0.000 2.295 58 V HA -0.267 3.853 4.120 0.000 0.000 0.246 58 V C 2.206 178.325 176.094 0.041 0.000 1.049 58 V CA 1.441 63.752 62.300 0.018 0.000 1.024 58 V CB -0.442 31.417 31.823 0.061 0.000 0.648 58 V HN 0.252 nan 8.190 nan 0.000 0.447 59 I N 0.301 120.892 120.570 0.036 0.000 2.163 59 I HA -0.247 3.923 4.170 0.000 0.000 0.243 59 I C 2.539 178.757 176.117 0.169 0.000 1.085 59 I CA 1.684 63.058 61.300 0.124 0.000 1.347 59 I CB -1.416 36.626 38.000 0.070 0.000 1.044 59 I HN 0.470 nan 8.210 nan 0.000 0.408 60 E N -0.227 119.986 120.200 0.021 0.000 2.085 60 E HA -0.245 4.105 4.350 0.000 0.000 0.194 60 E C 2.179 178.784 176.600 0.007 0.000 0.994 60 E CA 1.252 57.641 56.400 -0.019 0.000 0.801 60 E CB -0.192 29.432 29.700 -0.127 0.000 0.743 60 E HN 0.560 nan 8.360 nan 0.000 0.453 61 H N 0.200 119.302 119.070 0.052 0.000 2.389 61 H HA -0.042 4.514 4.556 0.000 0.000 0.299 61 H C 2.212 177.553 175.328 0.022 0.000 1.081 61 H CA 0.866 56.931 56.048 0.028 0.000 1.345 61 H CB -0.243 29.536 29.762 0.029 0.000 1.393 61 H HN 0.195 nan 8.280 nan 0.000 0.520 62 I N 0.322 121.000 120.570 0.181 0.000 2.179 62 I HA -0.307 3.863 4.170 0.000 0.000 0.242 62 I C 2.753 178.870 176.117 0.000 0.000 1.088 62 I CA 1.348 62.729 61.300 0.135 0.000 1.357 62 I CB -0.229 37.914 38.000 0.238 0.000 1.051 62 I HN 0.170 nan 8.210 nan 0.000 0.409 63 M N 0.820 120.357 119.600 -0.104 0.000 2.117 63 M HA -0.256 4.224 4.480 0.000 0.000 0.262 63 M C 2.082 178.264 176.300 -0.196 0.000 1.065 63 M CA 1.946 56.989 55.300 -0.429 0.000 1.114 63 M CB -0.136 32.154 32.600 -0.517 0.000 1.361 63 M HN 0.117 nan 8.290 nan 0.000 0.408 64 E N 0.268 120.431 120.200 -0.061 0.000 2.110 64 E HA -0.210 4.140 4.350 0.000 0.000 0.193 64 E C 1.596 178.180 176.600 -0.026 0.000 0.988 64 E CA 1.497 57.885 56.400 -0.020 0.000 0.804 64 E CB -0.160 29.570 29.700 0.050 0.000 0.745 64 E HN 0.596 nan 8.360 nan 0.000 0.458 65 D N 0.565 120.956 120.400 -0.015 0.000 2.144 65 D HA -0.120 4.520 4.640 0.000 0.000 0.200 65 D C 1.922 178.198 176.300 -0.041 0.000 0.978 65 D CA 0.846 54.834 54.000 -0.020 0.000 0.833 65 D CB -0.099 40.700 40.800 -0.003 0.000 0.961 65 D HN 0.175 nan 8.370 nan 0.000 0.470 66 L N 0.310 121.491 121.223 -0.070 0.000 2.313 66 L HA -0.050 4.290 4.340 0.000 0.000 0.214 66 L C 0.868 177.698 176.870 -0.066 0.000 1.119 66 L CA 0.353 55.148 54.840 -0.076 0.000 0.809 66 L CB -0.054 41.940 42.059 -0.107 0.000 0.933 66 L HN -0.149 nan 8.230 nan 0.000 0.449 67 D N 0.135 120.492 120.400 -0.072 0.000 2.558 67 D HA -0.017 4.623 4.640 0.000 0.000 0.221 67 D C 1.471 177.750 176.300 -0.034 0.000 1.143 67 D CA 0.125 54.092 54.000 -0.054 0.000 1.010 67 D CB 0.516 41.278 40.800 -0.063 0.000 1.068 67 D HN 0.160 nan 8.370 nan 0.000 0.511 68 T N -0.358 114.179 114.554 -0.028 0.000 2.962 68 T HA -0.184 4.166 4.350 0.000 0.000 0.270 68 T C 1.282 175.971 174.700 -0.018 0.000 1.088 68 T CA 0.657 62.743 62.100 -0.024 0.000 1.127 68 T CB -0.170 68.683 68.868 -0.024 0.000 0.883 68 T HN 0.312 nan 8.240 nan 0.000 0.493 69 N N 1.601 120.291 118.700 -0.016 0.000 2.270 69 N HA 0.340 5.080 4.740 0.000 0.000 0.198 69 N C 0.917 176.419 175.510 -0.014 0.000 1.117 69 N CA 0.354 53.396 53.050 -0.014 0.000 0.845 69 N CB -0.162 38.318 38.487 -0.012 0.000 0.980 69 N HN 0.613 nan 8.380 nan 0.000 0.486 70 A N 1.012 123.823 122.820 -0.015 0.000 2.822 70 A HA -0.210 4.110 4.320 0.000 0.000 0.287 70 A C 0.565 178.143 177.584 -0.010 0.000 1.479 70 A CA 1.183 53.213 52.037 -0.013 0.000 0.779 70 A CB -2.274 16.720 19.000 -0.009 0.000 1.022 70 A HN 0.687 nan 8.150 nan 0.000 0.532 71 D N -1.016 119.376 120.400 -0.013 0.000 2.368 71 D HA 0.239 4.879 4.640 0.000 0.000 0.218 71 D C 0.609 176.906 176.300 -0.005 0.000 1.112 71 D CA 0.382 54.375 54.000 -0.011 0.000 0.834 71 D CB -0.244 40.542 40.800 -0.024 0.000 0.953 71 D HN 0.690 nan 8.370 nan 0.000 0.505 72 K N -0.864 119.531 120.400 -0.007 0.000 3.339 72 K HA -0.212 4.108 4.320 0.000 0.000 0.299 72 K C -0.571 176.029 176.600 0.001 0.000 1.270 72 K CA 0.722 57.008 56.287 -0.003 0.000 0.875 72 K CB -1.810 30.697 32.500 0.010 0.000 1.298 72 K HN 0.421 nan 8.250 nan 0.000 0.485 73 Q N -0.009 119.788 119.800 -0.005 0.000 2.418 73 Q HA 0.576 4.916 4.340 0.000 0.000 0.282 73 Q C -0.997 175.011 176.000 0.014 0.000 1.044 73 Q CA -0.922 54.888 55.803 0.012 0.000 0.813 73 Q CB 2.193 30.946 28.738 0.026 0.000 1.428 73 Q HN 0.059 nan 8.270 nan 0.000 0.402 74 L N 2.074 123.326 121.223 0.049 0.000 2.287 74 L HA 0.452 4.792 4.340 0.000 0.000 0.287 74 L C 0.194 177.220 176.870 0.260 0.000 1.022 74 L CA -0.577 54.331 54.840 0.114 0.000 0.814 74 L CB 1.398 43.538 42.059 0.134 0.000 1.217 74 L HN 0.772 nan 8.230 nan 0.000 0.420 75 S N 1.862 117.687 115.700 0.208 0.000 2.608 75 S HA 0.117 4.587 4.470 0.000 0.000 0.261 75 S C 0.918 175.660 174.600 0.237 0.000 1.314 75 S CA -0.423 57.926 58.200 0.250 0.000 0.992 75 S CB 0.717 63.992 63.200 0.125 0.000 0.935 75 S HN 0.531 nan 8.310 nan 0.000 0.564 76 F N 1.529 121.377 119.950 -0.170 0.000 2.126 76 F HA -0.054 4.474 4.527 0.000 0.000 0.299 76 F C 2.148 177.882 175.800 -0.111 0.000 1.096 76 F CA 2.035 59.717 58.000 -0.530 0.000 1.255 76 F CB -0.585 37.963 39.000 -0.754 0.000 0.997 76 F HN 0.686 nan 8.300 nan 0.000 0.479 77 E N 0.450 120.660 120.200 0.015 0.000 2.085 77 E HA -0.229 4.121 4.350 0.000 0.000 0.194 77 E C 2.085 178.637 176.600 -0.080 0.000 0.994 77 E CA 1.989 58.374 56.400 -0.026 0.000 0.801 77 E CB -0.346 29.373 29.700 0.032 0.000 0.743 77 E HN 0.558 nan 8.360 nan 0.000 0.453 78 E N -0.574 119.616 120.200 -0.016 0.000 2.072 78 E HA -0.132 4.218 4.350 0.000 0.000 0.190 78 E C 1.803 178.400 176.600 -0.005 0.000 0.982 78 E CA 0.703 57.098 56.400 -0.007 0.000 0.803 78 E CB -0.198 29.518 29.700 0.027 0.000 0.755 78 E HN 0.224 nan 8.360 nan 0.000 0.453 79 F N 1.418 121.288 119.950 -0.134 0.000 2.216 79 F HA -0.124 4.404 4.527 0.000 0.000 0.300 79 F C 1.992 177.665 175.800 -0.212 0.000 1.085 79 F CA 0.982 58.930 58.000 -0.087 0.000 1.326 79 F CB 0.010 39.046 39.000 0.060 0.000 1.027 79 F HN -0.057 nan 8.300 nan 0.000 0.497 80 I N -0.270 120.032 120.570 -0.447 0.000 2.830 80 I HA -0.241 3.929 4.170 0.000 0.000 0.263 80 I C 1.923 177.849 176.117 -0.319 0.000 1.230 80 I CA 0.476 61.462 61.300 -0.522 0.000 1.480 80 I CB -0.117 37.532 38.000 -0.584 0.000 1.095 80 I HN 0.163 nan 8.210 nan 0.000 0.455 81 M N -0.068 119.390 119.600 -0.236 0.000 2.108 81 M HA -0.226 4.254 4.480 0.000 0.000 0.261 81 M C 2.276 178.480 176.300 -0.160 0.000 1.066 81 M CA 1.686 56.891 55.300 -0.159 0.000 1.107 81 M CB -1.130 31.402 32.600 -0.113 0.000 1.356 81 M HN 0.317 nan 8.290 nan 0.000 0.406 82 L N 0.407 121.500 121.223 -0.217 0.000 2.079 82 L HA -0.193 4.147 4.340 0.000 0.000 0.210 82 L C 2.189 178.943 176.870 -0.193 0.000 1.081 82 L CA 1.674 56.404 54.840 -0.184 0.000 0.752 82 L CB -0.497 41.443 42.059 -0.199 0.000 0.896 82 L HN 0.196 nan 8.230 nan 0.000 0.433 83 M N -0.806 118.605 119.600 -0.315 0.000 2.175 83 M HA -0.073 4.407 4.480 0.000 0.000 0.264 83 M C 2.403 178.669 176.300 -0.056 0.000 1.063 83 M CA 1.661 56.849 55.300 -0.188 0.000 1.119 83 M CB -1.669 30.806 32.600 -0.209 0.000 1.377 83 M HN 0.438 nan 8.290 nan 0.000 0.415 84 A N 0.059 122.834 122.820 -0.075 0.000 1.930 84 A HA -0.125 4.195 4.320 0.000 0.000 0.217 84 A C 2.360 179.967 177.584 0.038 0.000 1.175 84 A CA 1.258 53.285 52.037 -0.017 0.000 0.627 84 A CB -0.484 18.485 19.000 -0.052 0.000 0.815 84 A HN 0.432 nan 8.150 nan 0.000 0.443 85 R N -1.106 119.402 120.500 0.014 0.000 2.075 85 R HA -0.037 4.303 4.340 0.000 0.000 0.232 85 R C 1.871 178.245 176.300 0.124 0.000 1.126 85 R CA 1.130 57.272 56.100 0.069 0.000 0.963 85 R CB -0.427 29.888 30.300 0.025 0.000 0.858 85 R HN 0.362 nan 8.270 nan 0.000 0.435 86 L N 0.437 121.710 121.223 0.083 0.000 2.046 86 L HA -0.151 4.189 4.340 0.000 0.000 0.208 86 L C 2.233 179.156 176.870 0.087 0.000 1.077 86 L CA 1.875 56.771 54.840 0.094 0.000 0.747 86 L CB -1.062 41.109 42.059 0.187 0.000 0.896 86 L HN 0.184 nan 8.230 nan 0.000 0.432 87 T N -1.319 113.314 114.554 0.132 0.000 2.684 87 T HA -0.287 4.063 4.350 0.000 0.000 0.267 87 T C 1.587 176.358 174.700 0.117 0.000 1.036 87 T CA 1.596 63.773 62.100 0.128 0.000 1.148 87 T CB -0.512 68.427 68.868 0.119 0.000 0.863 87 T HN 0.528 nan 8.240 nan 0.000 0.436 88 W N 2.101 123.380 121.300 -0.035 0.000 2.355 88 W HA -0.124 4.536 4.660 0.000 0.000 0.309 88 W C 2.500 179.006 176.519 -0.021 0.000 1.206 88 W CA 1.205 58.528 57.345 -0.037 0.000 1.284 88 W CB -0.537 28.893 29.460 -0.049 0.000 1.145 88 W HN 0.316 nan 8.180 nan 0.000 0.502 89 A N 0.363 123.171 122.820 -0.020 0.000 1.908 89 A HA -0.258 4.062 4.320 0.000 0.000 0.218 89 A C 2.141 179.547 177.584 -0.296 0.000 1.181 89 A CA 2.412 54.344 52.037 -0.175 0.000 0.627 89 A CB -1.384 17.567 19.000 -0.082 0.000 0.818 89 A HN 0.359 nan 8.150 nan 0.000 0.445 90 S N -1.430 114.093 115.700 -0.295 0.000 2.356 90 S HA -0.231 4.239 4.470 0.000 0.000 0.223 90 S C 2.078 176.528 174.600 -0.251 0.000 1.032 90 S CA 1.481 59.482 58.200 -0.332 0.000 1.005 90 S CB -0.635 62.381 63.200 -0.306 0.000 0.867 90 S HN 0.771 nan 8.310 nan 0.000 0.449 91 H N 0.678 119.542 119.070 -0.344 0.000 2.352 91 H HA -0.062 4.494 4.556 0.000 0.000 0.299 91 H C 1.846 176.794 175.328 -0.633 0.000 1.097 91 H CA 1.867 57.640 56.048 -0.459 0.000 1.311 91 H CB -0.172 29.309 29.762 -0.468 0.000 1.377 91 H HN 0.383 nan 8.280 nan 0.000 0.504 92 E N 0.965 120.756 120.200 -0.683 0.000 2.150 92 E HA -0.107 4.243 4.350 0.000 0.000 0.193 92 E C 2.247 178.614 176.600 -0.389 0.000 0.985 92 E CA 0.413 56.428 56.400 -0.643 0.000 0.814 92 E CB -0.155 29.175 29.700 -0.616 0.000 0.752 92 E HN 0.473 nan 8.360 nan 0.000 0.466 93 K N 0.106 120.314 120.400 -0.320 0.000 2.217 93 K HA 0.021 4.341 4.320 0.000 0.000 0.202 93 K C 2.023 178.526 176.600 -0.162 0.000 1.051 93 K CA 0.608 56.769 56.287 -0.210 0.000 0.952 93 K CB 0.043 32.422 32.500 -0.202 0.000 0.736 93 K HN 0.099 nan 8.250 nan 0.000 0.453 94 M N -0.795 118.690 119.600 -0.191 0.000 2.349 94 M HA -0.037 4.443 4.480 0.000 0.000 0.266 94 M C 0.674 176.998 176.300 0.040 0.000 1.076 94 M CA 0.926 56.181 55.300 -0.076 0.000 1.126 94 M CB -0.089 32.474 32.600 -0.063 0.000 1.392 94 M HN 0.123 nan 8.290 nan 0.000 0.440 95 H N 0.000 118.893 119.070 -0.295 0.000 2.539 95 H HA 0.000 4.556 4.556 0.000 0.000 0.296 95 H CA 0.000 55.898 56.048 -0.250 0.000 1.023 95 H CB 0.000 29.558 29.762 -0.341 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496