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 2f9j_1_B DATA FIRST_RESID 12 DATA SEQUENCE RLPPEVNRIL MIRNLPYKIT AEEMYDIFGK YGPIRQIRVG NTPETRGTAY DATA SEQUENCE VVYEDIFDAK NACDHLSGFN VCNRYLVVLY YNANRAFQKM DTKKKEEQLK DATA SEQUENCE LLKEKYGINT DPPK 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.352 176.300 0.087 0.000 0.893 12 R CA 0.000 56.158 56.100 0.097 0.000 0.921 12 R CB 0.000 30.405 30.300 0.176 0.000 0.687 13 L N 1.608 122.871 121.223 0.067 0.000 2.381 13 L HA 0.757 5.097 4.340 0.000 0.000 0.274 13 L C -2.838 174.014 176.870 -0.031 0.000 0.988 13 L CA -2.253 52.597 54.840 0.017 0.000 0.824 13 L CB 0.182 42.234 42.059 -0.011 0.000 1.263 13 L HN 0.041 nan 8.230 nan 0.000 0.410 14 P HA 0.299 nan 4.420 nan 0.000 0.270 14 P C -2.035 175.209 177.300 -0.093 0.000 1.227 14 P CA -0.889 62.182 63.100 -0.049 0.000 0.788 14 P CB -0.005 31.677 31.700 -0.030 0.000 0.926 15 P HA -0.102 nan 4.420 nan 0.000 0.233 15 P C 1.053 178.289 177.300 -0.106 0.000 1.167 15 P CA 0.848 63.903 63.100 -0.075 0.000 0.770 15 P CB -0.042 31.634 31.700 -0.040 0.000 0.837 16 E N -0.143 119.979 120.200 -0.130 0.000 2.299 16 E HA -0.019 4.331 4.350 0.000 0.000 0.193 16 E C 0.408 176.756 176.600 -0.420 0.000 0.998 16 E CA 0.417 56.727 56.400 -0.150 0.000 0.851 16 E CB -0.874 28.804 29.700 -0.036 0.000 0.795 16 E HN 0.018 nan 8.360 nan 0.000 0.492 17 V N 3.144 122.676 119.914 -0.638 0.000 2.540 17 V HA 0.058 4.178 4.120 0.000 0.000 0.297 17 V C 0.395 176.132 176.094 -0.596 0.000 1.024 17 V CA 0.223 61.842 62.300 -1.135 0.000 1.105 17 V CB 0.051 31.478 31.823 -0.659 0.000 0.938 17 V HN 0.282 nan 8.190 nan 0.000 0.482 18 N N 3.505 121.918 118.700 -0.479 0.000 2.416 18 N HA 0.389 5.130 4.740 0.000 0.000 0.276 18 N C 0.543 176.115 175.510 0.103 0.000 1.261 18 N CA -0.838 52.178 53.050 -0.057 0.000 0.790 18 N CB 2.323 40.877 38.487 0.112 0.000 1.554 18 N HN 0.399 nan 8.380 nan 0.000 0.481 19 R N 0.281 120.826 120.500 0.075 0.000 2.189 19 R HA 0.270 4.611 4.340 0.000 0.000 0.218 19 R C 0.359 176.785 176.300 0.209 0.000 1.074 19 R CA 0.810 56.990 56.100 0.133 0.000 0.991 19 R CB 0.091 30.433 30.300 0.071 0.000 0.883 19 R HN 0.507 nan 8.270 nan 0.000 0.457 20 I N 1.718 122.379 120.570 0.153 0.000 2.365 20 I HA 0.164 4.334 4.170 0.000 0.000 0.291 20 I C -0.436 175.843 176.117 0.270 0.000 1.004 20 I CA -0.695 60.684 61.300 0.131 0.000 1.311 20 I CB 1.129 39.089 38.000 -0.066 0.000 1.401 20 I HN -0.078 nan 8.210 nan 0.000 0.491 21 L N 6.352 127.703 121.223 0.214 0.000 2.342 21 L HA 0.515 4.855 4.340 0.000 0.000 0.271 21 L C -0.186 176.734 176.870 0.084 0.000 1.008 21 L CA -0.626 54.309 54.840 0.158 0.000 0.818 21 L CB 1.730 43.872 42.059 0.139 0.000 1.296 21 L HN 0.607 nan 8.230 nan 0.000 0.427 22 M N 4.820 124.431 119.600 0.018 0.000 2.114 22 M HA 0.633 5.114 4.480 0.000 0.000 0.332 22 M C -1.620 174.578 176.300 -0.171 0.000 1.014 22 M CA 0.116 55.312 55.300 -0.174 0.000 0.956 22 M CB 0.719 33.260 32.600 -0.098 0.000 1.551 22 M HN 0.229 nan 8.290 nan 0.000 0.427 23 I N 5.106 125.534 120.570 -0.237 0.000 2.404 23 I HA 0.575 4.745 4.170 0.000 0.000 0.293 23 I C -0.136 175.920 176.117 -0.101 0.000 0.992 23 I CA -0.416 60.827 61.300 -0.095 0.000 1.149 23 I CB 1.283 39.261 38.000 -0.037 0.000 1.315 23 I HN 0.825 nan 8.210 nan 0.000 0.446 24 R N 3.353 123.832 120.500 -0.034 0.000 2.854 24 R HA 0.377 4.718 4.340 0.000 0.000 0.271 24 R C -0.012 176.300 176.300 0.021 0.000 0.996 24 R CA -0.976 55.111 56.100 -0.021 0.000 0.961 24 R CB 1.198 31.482 30.300 -0.028 0.000 1.182 24 R HN 0.652 nan 8.270 nan 0.000 0.479 25 N N 0.392 119.106 118.700 0.023 0.000 2.780 25 N HA -0.151 4.589 4.740 0.000 0.000 0.248 25 N C -1.228 174.297 175.510 0.025 0.000 1.102 25 N CA 0.212 53.272 53.050 0.017 0.000 0.697 25 N CB -0.529 37.969 38.487 0.018 0.000 1.028 25 N HN 0.344 nan 8.380 nan 0.000 0.554 26 L N 0.603 121.861 121.223 0.058 0.000 2.426 26 L HA 0.432 4.772 4.340 0.000 0.000 0.271 26 L C -1.344 175.568 176.870 0.069 0.000 1.169 26 L CA -1.372 53.517 54.840 0.082 0.000 0.836 26 L CB -0.162 41.964 42.059 0.111 0.000 1.112 26 L HN 0.123 nan 8.230 nan 0.000 0.465 27 P HA -0.013 nan 4.420 nan 0.000 0.266 27 P C 0.593 177.995 177.300 0.170 0.000 1.195 27 P CA 0.257 63.375 63.100 0.030 0.000 0.768 27 P CB 0.324 32.034 31.700 0.017 0.000 0.838 28 Y N 1.887 122.188 120.300 0.001 0.000 2.163 28 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 28 Y C 1.728 177.633 175.900 0.008 0.000 1.136 28 Y CA 0.615 58.717 58.100 0.004 0.000 1.147 28 Y CB 0.019 38.479 38.460 0.000 0.000 0.987 28 Y HN 0.351 nan 8.280 nan 0.000 0.509 29 K N 0.828 121.337 120.400 0.182 0.000 2.862 29 K HA 0.246 4.566 4.320 0.000 0.000 0.229 29 K C -0.452 176.194 176.600 0.076 0.000 1.107 29 K CA 0.035 56.382 56.287 0.100 0.000 1.222 29 K CB -0.339 32.209 32.500 0.080 0.000 1.067 29 K HN 0.222 nan 8.250 nan 0.000 0.464 30 I N 2.836 123.457 120.570 0.086 0.000 2.342 30 I HA 0.026 4.197 4.170 0.000 0.000 0.291 30 I C 0.378 176.540 176.117 0.075 0.000 1.010 30 I CA -0.297 61.051 61.300 0.080 0.000 1.308 30 I CB 1.232 39.289 38.000 0.096 0.000 1.400 30 I HN 0.423 nan 8.210 nan 0.000 0.488 31 T N 3.593 118.191 114.554 0.074 0.000 2.849 31 T HA 0.376 4.726 4.350 0.000 0.000 0.284 31 T C 1.231 175.991 174.700 0.100 0.000 1.004 31 T CA -0.128 62.016 62.100 0.073 0.000 1.021 31 T CB 1.668 70.574 68.868 0.064 0.000 1.013 31 T HN 0.680 nan 8.240 nan 0.000 0.527 32 A N 0.613 123.497 122.820 0.105 0.000 1.892 32 A HA -0.169 4.151 4.320 0.000 0.000 0.218 32 A C 2.293 180.017 177.584 0.234 0.000 1.188 32 A CA 2.208 54.345 52.037 0.167 0.000 0.631 32 A CB -1.307 17.787 19.000 0.156 0.000 0.822 32 A HN 1.074 nan 8.150 nan 0.000 0.447 33 E N -0.141 120.153 120.200 0.156 0.000 2.058 33 E HA -0.269 4.081 4.350 0.000 0.000 0.194 33 E C 1.903 178.607 176.600 0.173 0.000 0.997 33 E CA 1.616 58.105 56.400 0.149 0.000 0.801 33 E CB -0.229 29.518 29.700 0.079 0.000 0.746 33 E HN 0.755 nan 8.360 nan 0.000 0.450 34 E N -0.277 120.004 120.200 0.136 0.000 2.085 34 E HA -0.216 4.134 4.350 0.000 0.000 0.194 34 E C 2.213 178.913 176.600 0.166 0.000 0.994 34 E CA 1.279 57.754 56.400 0.125 0.000 0.801 34 E CB -0.073 29.685 29.700 0.096 0.000 0.743 34 E HN 0.365 nan 8.360 nan 0.000 0.453 35 M N -0.290 119.427 119.600 0.194 0.000 2.059 35 M HA -0.179 4.301 4.480 0.000 0.000 0.259 35 M C 2.141 178.598 176.300 0.262 0.000 1.072 35 M CA 1.669 57.119 55.300 0.250 0.000 1.117 35 M CB -1.093 31.572 32.600 0.107 0.000 1.320 35 M HN 0.188 nan 8.290 nan 0.000 0.408 36 Y N 0.724 121.121 120.300 0.162 0.000 2.207 36 Y HA -0.276 4.274 4.550 0.000 0.000 0.287 36 Y C 2.467 178.442 175.900 0.125 0.000 1.156 36 Y CA 1.722 59.898 58.100 0.127 0.000 1.182 36 Y CB -0.388 38.111 38.460 0.064 0.000 0.979 36 Y HN 0.337 nan 8.280 nan 0.000 0.521 37 D N 0.361 120.909 120.400 0.246 0.000 2.087 37 D HA -0.201 4.439 4.640 0.000 0.000 0.192 37 D C 2.112 178.472 176.300 0.100 0.000 0.993 37 D CA 1.630 55.715 54.000 0.142 0.000 0.828 37 D CB -0.301 40.562 40.800 0.105 0.000 0.968 37 D HN 0.324 nan 8.370 nan 0.000 0.448 38 I N -0.635 119.987 120.570 0.088 0.000 2.142 38 I HA -0.272 3.898 4.170 0.000 0.000 0.240 38 I C 2.162 178.239 176.117 -0.066 0.000 1.078 38 I CA 1.005 62.278 61.300 -0.045 0.000 1.343 38 I CB -0.236 37.654 38.000 -0.183 0.000 1.046 38 I HN -0.030 nan 8.210 nan 0.000 0.405 39 F N 0.011 120.058 119.950 0.163 0.000 2.473 39 F HA 0.113 4.640 4.527 0.000 0.000 0.294 39 F C 2.432 178.420 175.800 0.314 0.000 1.103 39 F CA 0.823 58.972 58.000 0.249 0.000 1.442 39 F CB -0.871 38.166 39.000 0.061 0.000 1.097 39 F HN -0.032 nan 8.300 nan 0.000 0.547 40 G N -0.184 108.818 108.800 0.337 0.000 2.443 40 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 40 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 40 G C 1.721 176.730 174.900 0.181 0.000 1.131 40 G CA 0.434 45.702 45.100 0.280 0.000 0.775 40 G HN 0.217 nan 8.290 nan 0.000 0.547 41 K N -0.333 120.082 120.400 0.025 0.000 2.189 41 K HA -0.209 4.112 4.320 0.000 0.000 0.207 41 K C 1.419 177.791 176.600 -0.379 0.000 1.046 41 K CA 1.360 57.477 56.287 -0.283 0.000 0.928 41 K CB -0.247 31.897 32.500 -0.593 0.000 0.720 41 K HN 0.517 nan 8.250 nan 0.000 0.458 42 Y N -0.684 119.677 120.300 0.102 0.000 2.457 42 Y HA 0.269 4.819 4.550 0.000 0.000 0.263 42 Y C 0.852 176.809 175.900 0.094 0.000 1.164 42 Y CA 0.224 58.349 58.100 0.042 0.000 1.274 42 Y CB 1.223 39.665 38.460 -0.031 0.000 1.097 42 Y HN 0.183 nan 8.280 nan 0.000 0.523 43 G N -0.231 108.743 108.800 0.291 0.000 2.333 43 G HA2 0.055 4.016 3.960 0.000 0.000 0.330 43 G HA3 0.055 4.016 3.960 0.000 0.000 0.330 43 G C -3.169 171.926 174.900 0.326 0.000 1.465 43 G CA -1.558 43.701 45.100 0.265 0.000 0.996 43 G HN -0.275 nan 8.290 nan 0.000 0.655 44 P HA 0.181 nan 4.420 nan 0.000 0.261 44 P C 0.104 177.522 177.300 0.196 0.000 1.165 44 P CA 0.241 63.454 63.100 0.188 0.000 0.759 44 P CB 0.359 32.142 31.700 0.138 0.000 0.772 45 I N 4.278 124.928 120.570 0.133 0.000 2.336 45 I HA 0.212 4.383 4.170 0.000 0.000 0.292 45 I C 1.896 178.033 176.117 0.033 0.000 0.991 45 I CA -0.524 60.764 61.300 -0.020 0.000 1.227 45 I CB 1.400 39.358 38.000 -0.070 0.000 1.366 45 I HN 0.389 nan 8.210 nan 0.000 0.466 46 R N 4.172 124.653 120.500 -0.031 0.000 2.062 46 R HA -0.071 4.270 4.340 0.000 0.000 0.231 46 R C 0.428 176.720 176.300 -0.014 0.000 1.136 46 R CA 1.327 57.419 56.100 -0.013 0.000 0.948 46 R CB 0.382 30.662 30.300 -0.034 0.000 0.845 46 R HN 0.842 nan 8.270 nan 0.000 0.430 47 Q N -1.454 118.298 119.800 -0.081 0.000 2.874 47 Q HA 0.383 4.724 4.340 0.000 0.000 0.303 47 Q C -1.485 174.396 176.000 -0.199 0.000 0.876 47 Q CA -0.691 55.071 55.803 -0.069 0.000 0.765 47 Q CB 1.112 29.826 28.738 -0.041 0.000 1.478 47 Q HN 0.032 nan 8.270 nan 0.000 0.434 48 I N 0.934 121.394 120.570 -0.184 0.000 2.512 48 I HA 0.499 4.670 4.170 0.000 0.000 0.287 48 I C -0.719 175.329 176.117 -0.114 0.000 1.069 48 I CA -0.727 60.428 61.300 -0.242 0.000 1.056 48 I CB 2.099 39.852 38.000 -0.412 0.000 1.229 48 I HN 0.457 nan 8.210 nan 0.000 0.429 49 R N 4.454 124.912 120.500 -0.070 0.000 2.428 49 R HA 0.752 5.093 4.340 0.000 0.000 0.294 49 R C -1.091 175.212 176.300 0.004 0.000 1.000 49 R CA -0.792 55.304 56.100 -0.008 0.000 0.960 49 R CB 2.550 32.868 30.300 0.031 0.000 1.076 49 R HN 0.305 nan 8.270 nan 0.000 0.475 50 V N 1.718 121.634 119.914 0.003 0.000 2.588 50 V HA 0.331 4.451 4.120 0.000 0.000 0.304 50 V C 0.358 176.455 176.094 0.006 0.000 1.042 50 V CA -0.832 61.464 62.300 -0.007 0.000 0.877 50 V CB 2.018 33.834 31.823 -0.012 0.000 0.996 50 V HN 0.978 nan 8.190 nan 0.000 0.425 51 G N 2.828 111.627 108.800 -0.001 0.000 2.272 51 G HA2 0.131 4.091 3.960 0.000 0.000 0.247 51 G HA3 0.131 4.091 3.960 0.000 0.000 0.247 51 G C 0.369 175.252 174.900 -0.029 0.000 1.272 51 G CA 0.426 45.523 45.100 -0.005 0.000 0.921 51 G HN 1.086 nan 8.290 nan 0.000 0.495 52 N N -0.113 118.570 118.700 -0.029 0.000 2.167 52 N HA 0.107 4.847 4.740 0.000 0.000 0.234 52 N C 0.237 175.715 175.510 -0.053 0.000 1.312 52 N CA -0.196 52.824 53.050 -0.049 0.000 0.861 52 N CB 1.044 39.512 38.487 -0.031 0.000 1.217 52 N HN 0.507 nan 8.380 nan 0.000 0.504 53 T N -3.213 111.314 114.554 -0.045 0.000 2.912 53 T HA 0.445 4.796 4.350 0.000 0.000 0.288 53 T C -2.095 172.575 174.700 -0.050 0.000 1.030 53 T CA -1.891 60.185 62.100 -0.040 0.000 1.020 53 T CB 2.087 70.945 68.868 -0.017 0.000 1.056 53 T HN -0.333 nan 8.240 nan 0.000 0.480 54 P HA -0.204 nan 4.420 nan 0.000 0.217 54 P C 1.124 178.415 177.300 -0.015 0.000 1.158 54 P CA 1.494 64.571 63.100 -0.039 0.000 0.887 54 P CB 0.007 31.695 31.700 -0.019 0.000 0.792 55 E N -1.702 118.495 120.200 -0.005 0.000 2.418 55 E HA -0.060 4.290 4.350 0.000 0.000 0.197 55 E C 1.298 177.903 176.600 0.007 0.000 1.026 55 E CA 1.509 57.914 56.400 0.007 0.000 0.862 55 E CB -0.559 29.147 29.700 0.011 0.000 0.799 55 E HN 0.436 nan 8.360 nan 0.000 0.518 56 T N -1.458 113.094 114.554 -0.003 0.000 3.016 56 T HA 0.081 4.431 4.350 0.000 0.000 0.271 56 T C 0.620 175.314 174.700 -0.009 0.000 0.968 56 T CA -0.693 61.406 62.100 -0.002 0.000 0.891 56 T CB -0.046 68.826 68.868 0.007 0.000 1.149 56 T HN 0.031 nan 8.240 nan 0.000 0.524 57 R N 1.185 121.661 120.500 -0.040 0.000 2.570 57 R HA 0.528 4.868 4.340 0.000 0.000 0.277 57 R C 1.347 177.702 176.300 0.092 0.000 1.039 57 R CA 0.561 56.614 56.100 -0.078 0.000 1.065 57 R CB -0.306 29.798 30.300 -0.328 0.000 0.964 57 R HN 0.315 nan 8.270 nan 0.000 0.428 58 G N 1.104 109.996 108.800 0.153 0.000 2.213 58 G HA2 -0.282 3.679 3.960 0.000 0.000 0.226 58 G HA3 -0.282 3.679 3.960 0.000 0.000 0.226 58 G C 0.121 175.070 174.900 0.082 0.000 0.992 58 G CA 0.104 45.341 45.100 0.229 0.000 0.632 58 G HN 1.023 nan 8.290 nan 0.000 0.511 59 T N -1.749 112.816 114.554 0.018 0.000 2.932 59 T HA 0.999 5.349 4.350 0.000 0.000 0.289 59 T C -0.219 174.415 174.700 -0.109 0.000 1.039 59 T CA 0.375 62.434 62.100 -0.068 0.000 1.024 59 T CB 2.541 71.342 68.868 -0.111 0.000 1.090 59 T HN 1.994 nan 8.240 nan 0.000 0.496 60 A N 0.765 123.452 122.820 -0.222 0.000 2.610 60 A HA 0.692 5.013 4.320 0.000 0.000 0.291 60 A C -2.189 175.158 177.584 -0.396 0.000 1.086 60 A CA -1.089 50.815 52.037 -0.221 0.000 0.677 60 A CB 1.022 19.922 19.000 -0.167 0.000 1.278 60 A HN 0.831 nan 8.150 nan 0.000 0.414 61 Y N 0.085 120.291 120.300 -0.157 0.000 2.331 61 Y HA 0.515 5.065 4.550 0.000 0.000 0.334 61 Y C 0.298 176.032 175.900 -0.278 0.000 0.960 61 Y CA -0.693 57.308 58.100 -0.166 0.000 1.130 61 Y CB 2.276 40.670 38.460 -0.110 0.000 1.164 61 Y HN 0.779 nan 8.280 nan 0.000 0.458 62 V N 2.529 122.308 119.914 -0.225 0.000 2.417 62 V HA 0.808 4.928 4.120 0.000 0.000 0.291 62 V C -1.054 174.879 176.094 -0.268 0.000 1.024 62 V CA -0.735 61.323 62.300 -0.403 0.000 0.861 62 V CB 1.223 32.569 31.823 -0.795 0.000 0.985 62 V HN 0.480 nan 8.190 nan 0.000 0.436 63 V N 6.556 126.288 119.914 -0.304 0.000 2.384 63 V HA 0.480 4.601 4.120 0.000 0.000 0.287 63 V C -0.591 175.351 176.094 -0.252 0.000 1.020 63 V CA -0.503 61.688 62.300 -0.182 0.000 0.850 63 V CB 0.968 32.706 31.823 -0.141 0.000 0.987 63 V HN 0.890 nan 8.190 nan 0.000 0.436 64 Y N 1.976 122.274 120.300 -0.003 0.000 2.320 64 Y HA 0.303 4.854 4.550 0.001 0.000 0.324 64 Y C 1.596 177.510 175.900 0.023 0.000 1.190 64 Y CA -0.310 57.810 58.100 0.032 0.000 1.215 64 Y CB 1.319 39.817 38.460 0.063 0.000 1.221 64 Y HN 0.591 nan 8.280 nan 0.000 0.486 65 E N 0.758 121.080 120.200 0.202 0.000 2.106 65 E HA -0.166 4.184 4.350 0.000 0.000 0.192 65 E C -0.139 176.535 176.600 0.124 0.000 0.984 65 E CA 1.225 57.702 56.400 0.127 0.000 0.806 65 E CB 0.173 29.942 29.700 0.116 0.000 0.750 65 E HN 0.617 nan 8.360 nan 0.000 0.458 66 D N -0.422 120.078 120.400 0.166 0.000 2.649 66 D HA 0.096 4.737 4.640 0.000 0.000 0.249 66 D C 0.757 177.090 176.300 0.055 0.000 1.112 66 D CA -0.378 53.688 54.000 0.110 0.000 0.850 66 D CB 1.994 42.884 40.800 0.150 0.000 1.399 66 D HN -0.112 nan 8.370 nan 0.000 0.503 67 I N 3.117 123.641 120.570 -0.077 0.000 2.335 67 I HA -0.228 3.942 4.170 0.000 0.000 0.251 67 I C 1.426 177.411 176.117 -0.219 0.000 1.129 67 I CA 1.243 62.423 61.300 -0.200 0.000 1.402 67 I CB 0.043 37.826 38.000 -0.361 0.000 1.069 67 I HN 0.400 nan 8.210 nan 0.000 0.424 68 F N 0.622 120.575 119.950 0.005 0.000 2.186 68 F HA -0.211 4.316 4.527 0.000 0.000 0.299 68 F C 2.237 178.015 175.800 -0.036 0.000 1.090 68 F CA 0.955 58.952 58.000 -0.004 0.000 1.307 68 F CB -0.479 38.526 39.000 0.007 0.000 1.019 68 F HN 0.108 nan 8.300 nan 0.000 0.489 69 D N 0.637 121.098 120.400 0.102 0.000 2.092 69 D HA -0.197 4.444 4.640 0.000 0.000 0.193 69 D C 2.398 178.469 176.300 -0.382 0.000 0.994 69 D CA 1.581 55.540 54.000 -0.069 0.000 0.828 69 D CB -0.802 39.983 40.800 -0.024 0.000 0.963 69 D HN 0.216 nan 8.370 nan 0.000 0.450 70 A N 1.126 123.657 122.820 -0.482 0.000 1.892 70 A HA -0.294 4.027 4.320 0.000 0.000 0.218 70 A C 2.094 179.598 177.584 -0.134 0.000 1.188 70 A CA 2.750 54.504 52.037 -0.472 0.000 0.631 70 A CB -0.658 18.329 19.000 -0.021 0.000 0.822 70 A HN 0.235 nan 8.150 nan 0.000 0.447 71 K N 0.143 120.558 120.400 0.026 0.000 2.063 71 K HA -0.213 4.107 4.320 0.000 0.000 0.208 71 K C 1.909 178.542 176.600 0.055 0.000 1.048 71 K CA 2.070 58.444 56.287 0.145 0.000 0.928 71 K CB -0.363 32.219 32.500 0.137 0.000 0.713 71 K HN 0.455 nan 8.250 nan 0.000 0.442 72 N N 0.269 118.974 118.700 0.008 0.000 2.080 72 N HA -0.085 4.655 4.740 0.000 0.000 0.189 72 N C 1.589 177.003 175.510 -0.161 0.000 1.036 72 N CA 1.794 54.853 53.050 0.015 0.000 0.846 72 N CB -0.559 37.968 38.487 0.068 0.000 1.015 72 N HN 0.322 nan 8.380 nan 0.000 0.423 73 A N 0.166 122.756 122.820 -0.382 0.000 1.908 73 A HA -0.169 4.151 4.320 0.000 0.000 0.218 73 A C 2.860 180.198 177.584 -0.410 0.000 1.181 73 A CA 1.697 53.307 52.037 -0.712 0.000 0.627 73 A CB -1.451 17.269 19.000 -0.466 0.000 0.818 73 A HN 0.589 nan 8.150 nan 0.000 0.445 74 C N -0.247 118.904 119.300 -0.247 0.000 2.429 74 C HA -0.115 4.345 4.460 0.000 0.000 0.277 74 C C 2.251 177.123 174.990 -0.196 0.000 1.262 74 C CA 1.474 60.349 59.018 -0.239 0.000 1.733 74 C CB -1.322 26.174 27.740 -0.407 0.000 2.010 74 C HN 0.642 nan 8.230 nan 0.000 0.483 75 D N -0.585 119.727 120.400 -0.146 0.000 2.117 75 D HA -0.112 4.528 4.640 0.000 0.000 0.197 75 D C 1.766 177.929 176.300 -0.228 0.000 0.987 75 D CA 1.668 55.580 54.000 -0.148 0.000 0.829 75 D CB -0.666 40.067 40.800 -0.113 0.000 0.961 75 D HN 0.655 nan 8.370 nan 0.000 0.460 76 H N -0.590 118.314 119.070 -0.277 0.000 2.470 76 H HA 0.206 4.763 4.556 0.000 0.000 0.289 76 H C 1.888 177.028 175.328 -0.313 0.000 1.033 76 H CA 0.556 56.422 56.048 -0.303 0.000 1.331 76 H CB 0.262 29.780 29.762 -0.408 0.000 1.414 76 H HN 0.032 nan 8.280 nan 0.000 0.545 77 L N -0.988 120.118 121.223 -0.195 0.000 2.556 77 L HA 0.116 4.456 4.340 0.000 0.000 0.226 77 L C 0.758 177.665 176.870 0.061 0.000 1.089 77 L CA -0.120 54.666 54.840 -0.091 0.000 0.864 77 L CB 0.415 42.385 42.059 -0.148 0.000 1.067 77 L HN -0.003 nan 8.230 nan 0.000 0.477 78 S N 0.431 116.128 115.700 -0.005 0.000 2.509 78 S HA 0.251 4.722 4.470 0.000 0.000 0.287 78 S C 1.250 175.888 174.600 0.063 0.000 1.248 78 S CA 0.723 58.931 58.200 0.013 0.000 1.089 78 S CB 0.017 63.187 63.200 -0.050 0.000 0.900 78 S HN 0.614 nan 8.310 nan 0.000 0.496 79 G N 4.188 113.051 108.800 0.105 0.000 2.179 79 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 79 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 79 G C -0.018 175.038 174.900 0.260 0.000 0.977 79 G CA 0.145 45.318 45.100 0.122 0.000 0.641 79 G HN 0.793 nan 8.290 nan 0.000 0.533 80 F N 2.366 122.370 119.950 0.091 0.000 2.495 80 F HA 0.445 4.972 4.527 0.001 0.000 0.365 80 F C 0.641 176.507 175.800 0.110 0.000 1.090 80 F CA -1.417 56.641 58.000 0.096 0.000 1.235 80 F CB 0.601 39.622 39.000 0.035 0.000 1.119 80 F HN 0.118 nan 8.300 nan 0.000 0.562 81 N N 5.901 124.272 118.700 -0.548 0.000 2.405 81 N HA 0.233 4.974 4.740 0.000 0.000 0.260 81 N C -1.361 173.665 175.510 -0.806 0.000 1.152 81 N CA 0.016 52.706 53.050 -0.600 0.000 0.948 81 N CB 0.689 38.871 38.487 -0.507 0.000 1.111 81 N HN 0.533 nan 8.380 nan 0.000 0.485 82 V N 2.036 121.684 119.914 -0.444 0.000 2.531 82 V HA 0.517 4.638 4.120 0.000 0.000 0.301 82 V C 0.764 176.736 176.094 -0.204 0.000 1.034 82 V CA -0.911 61.217 62.300 -0.288 0.000 0.865 82 V CB 0.093 31.851 31.823 -0.108 0.000 0.995 82 V HN 0.920 nan 8.190 nan 0.000 0.424 83 C N 3.560 122.755 119.300 -0.175 0.000 0.168 83 C HA -0.250 4.210 4.460 0.000 0.000 0.017 83 C C 1.255 176.114 174.990 -0.218 0.000 0.171 83 C CA 0.989 59.915 59.018 -0.153 0.000 0.499 83 C CB -1.315 26.364 27.740 -0.101 0.000 3.212 83 C HN 1.096 nan 8.230 nan 0.000 1.118 84 N N 2.752 121.335 118.700 -0.195 0.000 2.843 84 N HA 0.211 4.952 4.740 0.000 0.000 0.284 84 N C -0.207 175.119 175.510 -0.305 0.000 1.274 84 N CA 0.468 53.370 53.050 -0.248 0.000 1.045 84 N CB -0.270 38.111 38.487 -0.176 0.000 1.370 84 N HN 0.546 nan 8.380 nan 0.000 0.525 85 R N 0.115 120.405 120.500 -0.350 0.000 2.604 85 R HA 0.313 4.654 4.340 0.000 0.000 0.281 85 R C -1.098 174.982 176.300 -0.367 0.000 1.020 85 R CA -0.730 55.182 56.100 -0.312 0.000 0.899 85 R CB 1.117 31.323 30.300 -0.157 0.000 1.205 85 R HN 0.071 nan 8.270 nan 0.000 0.450 86 Y N 2.476 122.732 120.300 -0.073 0.000 2.404 86 Y HA 0.222 4.773 4.550 0.001 0.000 0.344 86 Y C 0.803 176.688 175.900 -0.024 0.000 0.995 86 Y CA -0.660 57.404 58.100 -0.059 0.000 1.201 86 Y CB 0.733 39.167 38.460 -0.043 0.000 1.151 86 Y HN 0.253 nan 8.280 nan 0.000 0.517 87 L N 4.114 125.416 121.223 0.132 0.000 2.456 87 L HA 0.133 4.473 4.340 0.000 0.000 0.272 87 L C -0.247 176.689 176.870 0.109 0.000 1.189 87 L CA -0.421 54.489 54.840 0.117 0.000 0.846 87 L CB 0.371 42.515 42.059 0.142 0.000 1.111 87 L HN 0.368 nan 8.230 nan 0.000 0.475 88 V N 4.486 124.445 119.914 0.075 0.000 2.333 88 V HA 0.282 4.402 4.120 0.000 0.000 0.274 88 V C -0.056 176.056 176.094 0.030 0.000 1.028 88 V CA -0.430 61.894 62.300 0.039 0.000 0.851 88 V CB 1.633 33.466 31.823 0.018 0.000 1.000 88 V HN 0.493 nan 8.190 nan 0.000 0.456 89 V N 7.697 127.619 119.914 0.013 0.000 2.487 89 V HA 0.748 4.868 4.120 0.000 0.000 0.298 89 V C -0.981 175.060 176.094 -0.089 0.000 1.028 89 V CA -0.265 62.026 62.300 -0.014 0.000 0.860 89 V CB 1.602 33.450 31.823 0.043 0.000 0.991 89 V HN 0.711 nan 8.190 nan 0.000 0.427 90 L N 5.761 126.926 121.223 -0.096 0.000 2.371 90 L HA 0.599 4.939 4.340 0.000 0.000 0.262 90 L C -0.899 175.917 176.870 -0.089 0.000 1.006 90 L CA -0.893 53.879 54.840 -0.113 0.000 0.818 90 L CB 2.392 44.430 42.059 -0.034 0.000 1.354 90 L HN 0.625 nan 8.230 nan 0.000 0.415 91 Y N 0.168 120.503 120.300 0.058 0.000 2.480 91 Y HA -0.009 4.541 4.550 0.001 0.000 0.338 91 Y C 0.208 176.187 175.900 0.130 0.000 1.220 91 Y CA 0.192 58.350 58.100 0.096 0.000 1.430 91 Y CB 0.312 38.815 38.460 0.072 0.000 1.311 91 Y HN 0.395 nan 8.280 nan 0.000 0.575 92 Y N 3.464 123.919 120.300 0.258 0.000 2.550 92 Y HA 0.064 4.615 4.550 0.000 0.000 0.343 92 Y C -0.067 175.925 175.900 0.154 0.000 1.245 92 Y CA -0.272 57.945 58.100 0.196 0.000 1.462 92 Y CB 0.475 39.042 38.460 0.179 0.000 1.340 92 Y HN 0.653 nan 8.280 nan 0.000 0.604 93 N N 3.703 121.971 118.700 -0.721 0.000 2.655 93 N HA 0.183 4.923 4.740 0.000 0.000 0.277 93 N C -0.159 174.951 175.510 -0.667 0.000 1.177 93 N CA 0.357 53.117 53.050 -0.483 0.000 0.882 93 N CB 1.540 39.928 38.487 -0.165 0.000 1.481 93 N HN 0.911 nan 8.380 nan 0.000 0.547 94 A N 3.521 126.040 122.820 -0.501 0.000 1.927 94 A HA -0.248 4.072 4.320 0.000 0.000 0.220 94 A C 1.893 179.536 177.584 0.098 0.000 1.185 94 A CA 1.699 53.685 52.037 -0.086 0.000 0.639 94 A CB -0.484 18.605 19.000 0.149 0.000 0.820 94 A HN 0.809 nan 8.150 nan 0.000 0.451 95 N N -0.548 118.164 118.700 0.019 0.000 2.039 95 N HA -0.181 4.560 4.740 0.000 0.000 0.193 95 N C 2.059 177.595 175.510 0.043 0.000 1.044 95 N CA 1.611 54.693 53.050 0.055 0.000 0.847 95 N CB -0.363 38.135 38.487 0.019 0.000 1.030 95 N HN 0.557 nan 8.380 nan 0.000 0.422 96 R N 0.491 120.974 120.500 -0.028 0.000 2.091 96 R HA -0.081 4.260 4.340 0.000 0.000 0.238 96 R C 2.002 178.277 176.300 -0.041 0.000 1.136 96 R CA 1.454 57.534 56.100 -0.032 0.000 0.959 96 R CB -0.299 29.970 30.300 -0.052 0.000 0.856 96 R HN 0.267 nan 8.270 nan 0.000 0.437 97 A N -0.524 122.229 122.820 -0.112 0.000 2.067 97 A HA -0.080 4.240 4.320 0.000 0.000 0.219 97 A C 1.004 178.368 177.584 -0.367 0.000 1.158 97 A CA 0.852 52.771 52.037 -0.198 0.000 0.661 97 A CB -0.093 18.725 19.000 -0.304 0.000 0.801 97 A HN 0.344 nan 8.150 nan 0.000 0.452 98 F N -0.627 119.331 119.950 0.014 0.000 2.855 98 F HA 0.219 4.746 4.527 0.000 0.000 0.317 98 F C 1.697 177.507 175.800 0.016 0.000 1.169 98 F CA -0.311 57.702 58.000 0.022 0.000 1.299 98 F CB 0.369 39.380 39.000 0.017 0.000 0.962 98 F HN 0.193 nan 8.300 nan 0.000 0.506 99 Q N 0.309 120.179 119.800 0.115 0.000 2.083 99 Q HA -0.097 4.244 4.340 0.000 0.000 0.198 99 Q C 1.838 177.882 176.000 0.074 0.000 0.969 99 Q CA 0.975 56.827 55.803 0.080 0.000 0.838 99 Q CB 0.024 28.788 28.738 0.042 0.000 0.900 99 Q HN 0.355 nan 8.270 nan 0.000 0.436 100 K N 0.054 120.493 120.400 0.065 0.000 2.519 100 K HA -0.010 4.311 4.320 0.000 0.000 0.196 100 K C 0.516 177.161 176.600 0.075 0.000 1.041 100 K CA 0.312 56.633 56.287 0.057 0.000 0.954 100 K CB -0.014 32.511 32.500 0.043 0.000 0.774 100 K HN 0.276 nan 8.250 nan 0.000 0.480 101 M N 2.337 122.004 119.600 0.111 0.000 2.228 101 M HA -0.033 4.448 4.480 0.000 0.000 0.351 101 M C -0.095 176.246 176.300 0.068 0.000 1.233 101 M CA -0.075 55.290 55.300 0.109 0.000 1.129 101 M CB 0.461 33.154 32.600 0.154 0.000 1.604 101 M HN 0.143 nan 8.290 nan 0.000 0.457 102 D N 1.100 121.530 120.400 0.050 0.000 2.455 102 D HA -0.055 4.585 4.640 0.000 0.000 0.241 102 D C 1.108 177.424 176.300 0.028 0.000 1.138 102 D CA -0.085 53.935 54.000 0.034 0.000 0.877 102 D CB 0.700 41.516 40.800 0.026 0.000 1.187 102 D HN 0.712 nan 8.370 nan 0.000 0.451 103 T N 1.286 115.854 114.554 0.024 0.000 2.701 103 T HA -0.403 3.947 4.350 0.000 0.000 0.265 103 T C 1.614 176.321 174.700 0.012 0.000 1.032 103 T CA 2.385 64.496 62.100 0.019 0.000 1.158 103 T CB -0.325 68.552 68.868 0.015 0.000 0.854 103 T HN 0.505 nan 8.240 nan 0.000 0.463 104 K N 0.461 120.866 120.400 0.008 0.000 2.067 104 K HA 0.164 4.485 4.320 0.000 0.000 0.203 104 K C 2.285 178.881 176.600 -0.006 0.000 1.048 104 K CA 1.345 57.632 56.287 0.001 0.000 0.954 104 K CB -0.200 32.300 32.500 0.000 0.000 0.737 104 K HN 0.383 nan 8.250 nan 0.000 0.444 105 K N 0.536 120.935 120.400 -0.002 0.000 2.365 105 K HA -0.087 4.233 4.320 0.000 0.000 0.199 105 K C 1.870 178.453 176.600 -0.028 0.000 1.045 105 K CA 0.757 57.038 56.287 -0.011 0.000 0.962 105 K CB 0.019 32.520 32.500 0.001 0.000 0.759 105 K HN 0.125 nan 8.250 nan 0.000 0.469 106 K N 1.922 122.314 120.400 -0.014 0.000 2.009 106 K HA -0.242 4.079 4.320 0.000 0.000 0.210 106 K C 1.670 178.226 176.600 -0.073 0.000 1.049 106 K CA 1.748 58.017 56.287 -0.030 0.000 0.929 106 K CB 0.065 32.575 32.500 0.017 0.000 0.714 106 K HN -0.018 nan 8.250 nan 0.000 0.440 107 E N 0.722 120.895 120.200 -0.045 0.000 2.086 107 E HA -0.247 4.103 4.350 0.000 0.000 0.205 107 E C 1.810 178.369 176.600 -0.068 0.000 1.027 107 E CA 2.284 58.656 56.400 -0.047 0.000 0.830 107 E CB -0.011 29.671 29.700 -0.030 0.000 0.751 107 E HN 0.397 nan 8.360 nan 0.000 0.456 108 E N -0.255 119.903 120.200 -0.070 0.000 2.023 108 E HA -0.296 4.055 4.350 0.000 0.000 0.196 108 E C 2.220 178.753 176.600 -0.112 0.000 1.003 108 E CA 1.440 57.794 56.400 -0.076 0.000 0.809 108 E CB -0.156 29.507 29.700 -0.062 0.000 0.755 108 E HN 0.119 nan 8.360 nan 0.000 0.449 109 Q N 0.740 120.434 119.800 -0.177 0.000 2.050 109 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 109 Q C 2.071 177.908 176.000 -0.271 0.000 0.980 109 Q CA 1.120 56.749 55.803 -0.290 0.000 0.840 109 Q CB -0.307 28.097 28.738 -0.557 0.000 0.898 109 Q HN 0.178 nan 8.270 nan 0.000 0.424 110 L N 0.273 121.353 121.223 -0.238 0.000 2.079 110 L HA -0.165 4.175 4.340 0.000 0.000 0.210 110 L C 1.885 178.714 176.870 -0.068 0.000 1.081 110 L CA 1.847 56.607 54.840 -0.133 0.000 0.752 110 L CB -0.357 41.656 42.059 -0.078 0.000 0.896 110 L HN 0.099 nan 8.230 nan 0.000 0.433 111 K N -0.921 119.438 120.400 -0.067 0.000 2.167 111 K HA -0.024 4.296 4.320 0.000 0.000 0.203 111 K C 2.104 178.673 176.600 -0.052 0.000 1.052 111 K CA 0.784 57.042 56.287 -0.047 0.000 0.956 111 K CB -0.479 31.995 32.500 -0.042 0.000 0.735 111 K HN 0.321 nan 8.250 nan 0.000 0.451 112 L N 0.948 122.129 121.223 -0.069 0.000 2.013 112 L HA -0.218 4.122 4.340 0.000 0.000 0.212 112 L C 2.202 179.042 176.870 -0.050 0.000 1.073 112 L CA 1.288 56.086 54.840 -0.070 0.000 0.753 112 L CB -0.201 41.813 42.059 -0.074 0.000 0.890 112 L HN 0.105 nan 8.230 nan 0.000 0.432 113 L N -0.383 120.842 121.223 0.002 0.000 2.027 113 L HA -0.241 4.100 4.340 0.000 0.000 0.206 113 L C 2.628 179.551 176.870 0.088 0.000 1.074 113 L CA 1.368 56.280 54.840 0.120 0.000 0.745 113 L CB -0.445 41.697 42.059 0.138 0.000 0.898 113 L HN 0.206 nan 8.230 nan 0.000 0.433 114 K N 0.345 120.768 120.400 0.038 0.000 2.152 114 K HA -0.197 4.123 4.320 0.000 0.000 0.206 114 K C 1.826 178.425 176.600 -0.001 0.000 1.048 114 K CA 1.518 57.822 56.287 0.028 0.000 0.933 114 K CB 0.065 32.571 32.500 0.011 0.000 0.721 114 K HN 0.343 nan 8.250 nan 0.000 0.447 115 E N -0.762 119.415 120.200 -0.038 0.000 2.099 115 E HA -0.041 4.309 4.350 0.000 0.000 0.191 115 E C 1.773 178.297 176.600 -0.127 0.000 0.962 115 E CA 0.646 57.005 56.400 -0.068 0.000 0.826 115 E CB 0.048 29.706 29.700 -0.070 0.000 0.788 115 E HN 0.161 nan 8.360 nan 0.000 0.461 116 K N -0.389 119.871 120.400 -0.234 0.000 2.228 116 K HA -0.075 4.246 4.320 0.000 0.000 0.202 116 K C 0.716 176.981 176.600 -0.558 0.000 1.051 116 K CA 1.094 57.087 56.287 -0.490 0.000 0.960 116 K CB 0.289 32.324 32.500 -0.775 0.000 0.743 116 K HN 0.102 nan 8.250 nan 0.000 0.458 117 Y N -1.611 118.688 120.300 -0.002 0.000 2.448 117 Y HA 0.295 4.845 4.550 0.000 0.000 0.257 117 Y C 0.756 176.660 175.900 0.008 0.000 1.089 117 Y CA -0.202 57.900 58.100 0.003 0.000 1.245 117 Y CB 1.084 39.548 38.460 0.006 0.000 1.282 117 Y HN 0.092 nan 8.280 nan 0.000 0.529 118 G N 1.871 110.744 108.800 0.122 0.000 2.314 118 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 118 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 118 G C -0.343 174.608 174.900 0.086 0.000 1.059 118 G CA 0.450 45.596 45.100 0.077 0.000 0.982 118 G HN 0.250 nan 8.290 nan 0.000 0.505 119 I N -0.853 119.783 120.570 0.110 0.000 2.676 119 I HA 0.338 4.509 4.170 0.000 0.000 0.309 119 I C 0.890 177.058 176.117 0.085 0.000 0.990 119 I CA -1.327 60.036 61.300 0.104 0.000 1.168 119 I CB 0.998 39.088 38.000 0.149 0.000 1.343 119 I HN 0.261 nan 8.210 nan 0.000 0.482 120 N N 1.474 120.217 118.700 0.072 0.000 2.294 120 N HA -0.081 4.660 4.740 0.000 0.000 0.248 120 N C 0.217 175.758 175.510 0.052 0.000 1.242 120 N CA 0.493 53.573 53.050 0.050 0.000 0.848 120 N CB 0.600 39.110 38.487 0.038 0.000 1.084 120 N HN 0.722 nan 8.380 nan 0.000 0.457 121 T N 1.554 116.128 114.554 0.034 0.000 3.000 121 T HA 0.034 4.384 4.350 0.000 0.000 0.248 121 T C -0.480 174.232 174.700 0.020 0.000 1.034 121 T CA -0.049 62.068 62.100 0.028 0.000 1.060 121 T CB 0.051 68.930 68.868 0.018 0.000 0.983 121 T HN 0.597 nan 8.240 nan 0.000 0.482 122 D N 2.614 123.023 120.400 0.015 0.000 2.400 122 D HA 0.181 4.821 4.640 0.000 0.000 0.238 122 D C -2.348 173.956 176.300 0.007 0.000 1.157 122 D CA -0.862 53.144 54.000 0.010 0.000 0.889 122 D CB 0.376 41.181 40.800 0.009 0.000 1.199 122 D HN 0.126 nan 8.370 nan 0.000 0.436 123 P HA 0.093 nan 4.420 nan 0.000 0.270 123 P C -2.366 174.937 177.300 0.004 0.000 1.227 123 P CA -0.758 62.345 63.100 0.005 0.000 0.788 123 P CB -0.083 31.622 31.700 0.007 0.000 0.926 124 P HA 0.034 nan 4.420 nan 0.000 0.280 124 P C -1.004 176.304 177.300 0.014 0.000 1.278 124 P CA -0.251 62.855 63.100 0.010 0.000 0.787 124 P CB 0.415 32.122 31.700 0.011 0.000 1.163 125 K N 0.000 120.413 120.400 0.021 0.000 2.780 125 K HA 0.000 4.320 4.320 0.000 0.000 0.191 125 K CA 0.000 56.299 56.287 0.019 0.000 0.838 125 K CB 0.000 32.517 32.500 0.028 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543