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 3k3v_1_A DATA FIRST_RESID 15 DATA SEQUENCE ESSWRYIDTQ GQIHGPFTTQ MMSQWYIGGY FASTLQISRL GSTPETLGIN DATA SEQUENCE DIFITLGELM TKLEKYDTDP FTTFDKLHV 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.609 176.600 0.014 0.000 1.382 15 E CA 0.000 56.419 56.400 0.032 0.000 0.976 15 E CB 0.000 29.735 29.700 0.059 0.000 0.812 16 S N 0.808 116.525 115.700 0.027 0.000 2.614 16 S HA 0.540 5.003 4.470 -0.012 0.000 0.265 16 S C -0.160 174.385 174.600 -0.090 0.000 1.303 16 S CA -0.057 58.064 58.200 -0.132 0.000 1.000 16 S CB 0.964 63.957 63.200 -0.345 0.000 0.935 16 S HN 0.616 nan 8.310 nan 0.000 0.551 17 S N -0.158 115.372 115.700 -0.283 0.000 2.600 17 S HA 0.813 5.276 4.470 -0.012 0.000 0.300 17 S C -1.675 172.688 174.600 -0.396 0.000 1.087 17 S CA -0.892 57.239 58.200 -0.114 0.000 0.965 17 S CB 0.758 63.948 63.200 -0.018 0.000 1.089 17 S HN 0.703 nan 8.310 nan 0.000 0.496 18 W N 0.049 121.406 121.300 0.095 0.000 3.031 18 W HA 0.679 5.334 4.660 -0.008 0.000 0.337 18 W C 0.035 176.646 176.519 0.153 0.000 1.187 18 W CA -0.861 56.551 57.345 0.111 0.000 1.166 18 W CB 1.702 31.272 29.460 0.184 0.000 1.437 18 W HN 0.597 nan 8.180 nan 0.000 0.551 19 R N 0.991 121.708 120.500 0.363 0.000 2.854 19 R HA 0.683 5.016 4.340 -0.012 0.000 0.271 19 R C -1.397 175.237 176.300 0.557 0.000 0.996 19 R CA -1.197 55.118 56.100 0.358 0.000 0.961 19 R CB 2.332 32.779 30.300 0.245 0.000 1.182 19 R HN 0.624 nan 8.270 nan 0.000 0.479 20 Y N -1.481 119.110 120.300 0.485 0.000 2.588 20 Y HA 0.650 5.195 4.550 -0.008 0.000 0.343 20 Y C -1.118 174.999 175.900 0.362 0.000 1.065 20 Y CA -1.321 57.032 58.100 0.422 0.000 1.038 20 Y CB 1.266 39.853 38.460 0.211 0.000 1.297 20 Y HN 0.363 nan 8.280 nan 0.000 0.467 21 I N 3.759 124.558 120.570 0.382 0.000 2.354 21 I HA 0.228 4.391 4.170 -0.012 0.000 0.292 21 I C -0.573 175.737 176.117 0.322 0.000 0.989 21 I CA -0.738 60.638 61.300 0.127 0.000 1.188 21 I CB 1.212 39.164 38.000 -0.080 0.000 1.342 21 I HN 0.790 nan 8.210 nan 0.000 0.457 22 D N 3.287 123.859 120.400 0.288 0.000 2.447 22 D HA 0.068 4.701 4.640 -0.012 0.000 0.265 22 D C 0.984 177.401 176.300 0.195 0.000 1.250 22 D CA -0.403 53.816 54.000 0.365 0.000 1.046 22 D CB 0.372 41.420 40.800 0.414 0.000 1.095 22 D HN 0.452 nan 8.370 nan 0.000 0.555 23 T N -0.665 113.988 114.554 0.165 0.000 2.849 23 T HA -0.152 4.191 4.350 -0.012 0.000 0.270 23 T C 1.319 176.060 174.700 0.068 0.000 1.066 23 T CA 1.536 63.696 62.100 0.100 0.000 1.130 23 T CB -0.206 68.711 68.868 0.082 0.000 0.864 23 T HN 0.382 nan 8.240 nan 0.000 0.481 24 Q N -0.323 119.519 119.800 0.071 0.000 2.392 24 Q HA 0.393 4.726 4.340 -0.012 0.000 0.203 24 Q C 1.650 177.658 176.000 0.014 0.000 0.917 24 Q CA 0.551 56.377 55.803 0.039 0.000 0.939 24 Q CB 0.467 29.230 28.738 0.041 0.000 1.063 24 Q HN 0.534 nan 8.270 nan 0.000 0.516 25 G N 0.013 108.819 108.800 0.011 0.000 2.184 25 G HA2 -0.285 3.668 3.960 -0.012 0.000 0.206 25 G HA3 -0.285 3.668 3.960 -0.012 0.000 0.206 25 G C -0.026 174.819 174.900 -0.091 0.000 0.995 25 G CA -0.051 45.024 45.100 -0.042 0.000 0.651 25 G HN 0.317 nan 8.290 nan 0.000 0.511 26 Q N 0.521 120.271 119.800 -0.083 0.000 2.288 26 Q HA 0.612 4.945 4.340 -0.012 0.000 0.254 26 Q C 0.246 176.017 176.000 -0.381 0.000 0.932 26 Q CA -0.589 55.084 55.803 -0.216 0.000 0.902 26 Q CB 0.454 29.071 28.738 -0.201 0.000 1.203 26 Q HN 0.436 nan 8.270 nan 0.000 0.415 27 I N 4.614 124.936 120.570 -0.412 0.000 2.395 27 I HA 0.198 4.361 4.170 -0.012 0.000 0.289 27 I C -0.024 175.741 176.117 -0.586 0.000 1.023 27 I CA -0.370 60.709 61.300 -0.369 0.000 1.350 27 I CB 0.569 38.453 38.000 -0.193 0.000 1.409 27 I HN 0.571 nan 8.210 nan 0.000 0.507 28 H N 4.200 123.122 119.070 -0.246 0.000 2.622 28 H HA 0.754 5.304 4.556 -0.010 0.000 0.363 28 H C 0.253 175.429 175.328 -0.254 0.000 1.151 28 H CA -0.409 55.507 56.048 -0.221 0.000 1.184 28 H CB 2.126 31.717 29.762 -0.286 0.000 1.643 28 H HN 0.837 nan 8.280 nan 0.000 0.531 29 G N 1.888 110.383 108.800 -0.508 0.000 2.343 29 G HA2 -0.097 3.856 3.960 -0.012 0.000 0.562 29 G HA3 -0.097 3.856 3.960 -0.012 0.000 0.562 29 G C -2.781 171.820 174.900 -0.499 0.000 1.269 29 G CA -1.133 43.338 45.100 -1.048 0.000 1.011 29 G HN 0.518 nan 8.290 nan 0.000 0.498 30 P HA 0.652 nan 4.420 nan 0.000 0.271 30 P C -1.263 175.815 177.300 -0.369 0.000 1.218 30 P CA 0.073 63.008 63.100 -0.274 0.000 0.780 30 P CB 0.457 32.096 31.700 -0.101 0.000 0.901 31 F N -0.414 119.705 119.950 0.283 0.000 2.551 31 F HA 0.287 4.813 4.527 -0.001 0.000 0.316 31 F C 1.169 177.141 175.800 0.287 0.000 1.089 31 F CA -0.633 57.540 58.000 0.288 0.000 0.915 31 F CB 1.363 40.622 39.000 0.432 0.000 1.186 31 F HN 0.232 nan 8.300 nan 0.000 0.456 32 T N -2.084 112.689 114.554 0.365 0.000 2.856 32 T HA 0.090 4.433 4.350 -0.012 0.000 0.306 32 T C 1.192 176.099 174.700 0.345 0.000 1.062 32 T CA -0.189 62.081 62.100 0.283 0.000 1.083 32 T CB 0.788 69.740 68.868 0.139 0.000 0.984 32 T HN 0.658 nan 8.240 nan 0.000 0.542 33 T N 0.692 115.484 114.554 0.397 0.000 2.685 33 T HA -0.232 4.111 4.350 -0.012 0.000 0.268 33 T C 1.950 176.687 174.700 0.062 0.000 1.034 33 T CA 2.032 64.310 62.100 0.297 0.000 1.149 33 T CB -0.468 68.597 68.868 0.330 0.000 0.860 33 T HN 0.811 nan 8.240 nan 0.000 0.449 34 Q N 0.106 119.927 119.800 0.035 0.000 2.096 34 Q HA -0.121 4.212 4.340 -0.012 0.000 0.204 34 Q C 2.292 178.192 176.000 -0.167 0.000 0.982 34 Q CA 1.541 57.313 55.803 -0.051 0.000 0.850 34 Q CB -0.209 28.502 28.738 -0.045 0.000 0.901 34 Q HN 0.543 nan 8.270 nan 0.000 0.422 35 M N -0.557 118.907 119.600 -0.226 0.000 2.086 35 M HA -0.182 4.291 4.480 -0.012 0.000 0.261 35 M C 2.217 178.100 176.300 -0.694 0.000 1.067 35 M CA 1.229 56.158 55.300 -0.618 0.000 1.116 35 M CB -0.162 32.057 32.600 -0.636 0.000 1.348 35 M HN 0.286 nan 8.290 nan 0.000 0.407 36 M N -0.502 118.979 119.600 -0.198 0.000 2.117 36 M HA -0.135 4.338 4.480 -0.012 0.000 0.262 36 M C 2.475 178.843 176.300 0.113 0.000 1.065 36 M CA 1.574 56.945 55.300 0.118 0.000 1.114 36 M CB -1.482 31.103 32.600 -0.025 0.000 1.361 36 M HN 0.350 nan 8.290 nan 0.000 0.408 37 S N 0.095 115.771 115.700 -0.041 0.000 2.356 37 S HA -0.166 4.297 4.470 -0.012 0.000 0.223 37 S C 1.937 176.559 174.600 0.037 0.000 1.032 37 S CA 1.137 59.336 58.200 -0.001 0.000 1.005 37 S CB -0.015 63.158 63.200 -0.045 0.000 0.867 37 S HN 0.434 nan 8.310 nan 0.000 0.449 38 Q N -0.219 119.524 119.800 -0.094 0.000 2.096 38 Q HA -0.102 4.231 4.340 -0.012 0.000 0.204 38 Q C 2.001 178.004 176.000 0.006 0.000 0.982 38 Q CA 1.266 57.008 55.803 -0.102 0.000 0.850 38 Q CB -0.484 28.112 28.738 -0.237 0.000 0.901 38 Q HN 0.718 nan 8.270 nan 0.000 0.422 39 W N -0.160 121.082 121.300 -0.097 0.000 2.388 39 W HA -0.172 4.479 4.660 -0.015 0.000 0.294 39 W C 2.187 178.565 176.519 -0.234 0.000 1.212 39 W CA 0.443 57.630 57.345 -0.263 0.000 1.271 39 W CB -1.320 27.693 29.460 -0.746 0.000 1.126 39 W HN 0.259 nan 8.180 nan 0.000 0.535 40 Y N 0.682 121.020 120.300 0.064 0.000 2.145 40 Y HA -0.223 4.320 4.550 -0.012 0.000 0.286 40 Y C 2.422 178.344 175.900 0.037 0.000 1.145 40 Y CA 2.207 60.381 58.100 0.123 0.000 1.148 40 Y CB -0.743 37.830 38.460 0.188 0.000 0.981 40 Y HN -0.225 nan 8.280 nan 0.000 0.507 41 I N -0.168 120.493 120.570 0.151 0.000 2.286 41 I HA -0.244 3.919 4.170 -0.012 0.000 0.248 41 I C 2.493 178.570 176.117 -0.067 0.000 1.115 41 I CA 1.427 62.753 61.300 0.044 0.000 1.392 41 I CB -0.808 37.242 38.000 0.084 0.000 1.065 41 I HN 0.379 nan 8.210 nan 0.000 0.418 42 G N -0.130 108.655 108.800 -0.025 0.000 2.625 42 G HA2 0.062 4.015 3.960 -0.012 0.000 0.214 42 G HA3 0.062 4.015 3.960 -0.012 0.000 0.214 42 G C 1.377 176.024 174.900 -0.423 0.000 1.132 42 G CA 0.610 45.648 45.100 -0.104 0.000 0.782 42 G HN 0.596 nan 8.290 nan 0.000 0.538 43 G N -1.334 107.235 108.800 -0.384 0.000 2.132 43 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.234 43 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.234 43 G C 0.679 175.294 174.900 -0.475 0.000 0.989 43 G CA 0.499 45.336 45.100 -0.438 0.000 0.676 43 G HN 0.441 nan 8.290 nan 0.000 0.522 44 Y N -0.955 119.132 120.300 -0.355 0.000 2.544 44 Y HA 0.457 5.000 4.550 -0.010 0.000 0.286 44 Y C 0.910 176.584 175.900 -0.376 0.000 1.141 44 Y CA 0.156 57.987 58.100 -0.448 0.000 1.299 44 Y CB 0.294 38.334 38.460 -0.699 0.000 1.030 44 Y HN 0.241 nan 8.280 nan 0.000 0.543 45 F N 0.039 119.950 119.950 -0.065 0.000 2.449 45 F HA 0.646 5.166 4.527 -0.012 0.000 0.342 45 F C 0.379 176.140 175.800 -0.065 0.000 1.127 45 F CA -2.322 55.638 58.000 -0.067 0.000 0.975 45 F CB 0.531 39.543 39.000 0.020 0.000 1.146 45 F HN -0.220 nan 8.300 nan 0.000 0.444 46 A N 1.511 124.429 122.820 0.163 0.000 2.332 46 A HA 0.439 4.752 4.320 -0.012 0.000 0.258 46 A C 1.185 178.833 177.584 0.107 0.000 1.087 46 A CA 0.240 52.329 52.037 0.087 0.000 0.802 46 A CB 0.199 19.236 19.000 0.061 0.000 1.042 46 A HN 0.874 nan 8.150 nan 0.000 0.489 47 S N -0.235 115.519 115.700 0.089 0.000 2.474 47 S HA -0.146 4.317 4.470 -0.012 0.000 0.235 47 S C 1.312 175.956 174.600 0.072 0.000 0.997 47 S CA 1.649 59.907 58.200 0.096 0.000 0.949 47 S CB -0.915 62.334 63.200 0.081 0.000 0.766 47 S HN 1.125 nan 8.310 nan 0.000 0.517 48 T N -0.530 114.063 114.554 0.064 0.000 3.100 48 T HA 0.299 4.642 4.350 -0.012 0.000 0.253 48 T C 0.466 175.206 174.700 0.066 0.000 1.118 48 T CA -0.397 61.739 62.100 0.059 0.000 1.058 48 T CB -0.574 68.325 68.868 0.052 0.000 0.953 48 T HN 0.339 nan 8.240 nan 0.000 0.515 49 L N 2.490 123.749 121.223 0.060 0.000 2.455 49 L HA 0.219 4.552 4.340 -0.012 0.000 0.272 49 L C 0.006 176.921 176.870 0.075 0.000 1.174 49 L CA 0.080 54.952 54.840 0.054 0.000 0.869 49 L CB 0.437 42.471 42.059 -0.040 0.000 1.130 49 L HN 0.215 nan 8.230 nan 0.000 0.474 50 Q N 5.996 125.885 119.800 0.148 0.000 2.279 50 Q HA 0.429 4.762 4.340 -0.012 0.000 0.256 50 Q C -0.386 175.836 176.000 0.370 0.000 0.937 50 Q CA -0.308 55.641 55.803 0.244 0.000 0.933 50 Q CB 1.493 30.381 28.738 0.250 0.000 1.189 50 Q HN 0.595 nan 8.270 nan 0.000 0.417 51 I N -1.408 119.351 120.570 0.316 0.000 3.002 51 I HA 0.743 4.906 4.170 -0.012 0.000 0.310 51 I C -1.045 175.114 176.117 0.070 0.000 1.087 51 I CA -0.903 60.564 61.300 0.278 0.000 1.017 51 I CB 2.133 40.207 38.000 0.124 0.000 1.226 51 I HN 0.501 nan 8.210 nan 0.000 0.443 52 S N 3.505 119.162 115.700 -0.072 0.000 2.575 52 S HA 0.487 4.950 4.470 -0.012 0.000 0.278 52 S C -0.879 173.664 174.600 -0.096 0.000 1.139 52 S CA -0.764 57.190 58.200 -0.410 0.000 0.954 52 S CB 1.764 64.141 63.200 -1.372 0.000 1.054 52 S HN 0.840 nan 8.310 nan 0.000 0.483 53 R N 3.920 124.280 120.500 -0.233 0.000 2.265 53 R HA 0.376 4.709 4.340 -0.012 0.000 0.314 53 R C -0.958 175.063 176.300 -0.465 0.000 1.053 53 R CA -0.516 55.184 56.100 -0.666 0.000 0.931 53 R CB 0.299 30.067 30.300 -0.888 0.000 1.024 53 R HN 0.605 nan 8.270 nan 0.000 0.457 54 L N 2.888 123.843 121.223 -0.447 0.000 2.453 54 L HA 0.123 4.456 4.340 -0.012 0.000 0.272 54 L C 1.377 178.085 176.870 -0.270 0.000 1.182 54 L CA 0.778 55.448 54.840 -0.284 0.000 0.858 54 L CB 1.039 42.968 42.059 -0.216 0.000 1.120 54 L HN 0.806 nan 8.230 nan 0.000 0.474 55 G N 1.017 109.704 108.800 -0.189 0.000 3.284 55 G HA2 0.134 4.086 3.960 -0.012 0.000 0.251 55 G HA3 0.134 4.086 3.960 -0.012 0.000 0.251 55 G C 1.007 175.831 174.900 -0.127 0.000 0.913 55 G CA 0.373 45.380 45.100 -0.154 0.000 1.947 55 G HN 0.797 nan 8.290 nan 0.000 0.635 56 S N -0.185 115.428 115.700 -0.145 0.000 2.461 56 S HA 0.034 4.497 4.470 -0.012 0.000 0.228 56 S C 1.213 175.759 174.600 -0.090 0.000 1.005 56 S CA 0.848 58.981 58.200 -0.111 0.000 0.942 56 S CB -0.047 63.080 63.200 -0.121 0.000 0.776 56 S HN 0.628 nan 8.310 nan 0.000 0.514 57 T N -1.227 113.268 114.554 -0.098 0.000 2.903 57 T HA 0.671 5.014 4.350 -0.012 0.000 0.299 57 T C -3.516 171.142 174.700 -0.070 0.000 1.093 57 T CA -2.130 59.926 62.100 -0.074 0.000 1.002 57 T CB 1.330 70.156 68.868 -0.069 0.000 1.127 57 T HN -0.133 nan 8.240 nan 0.000 0.488 58 P HA 0.407 nan 4.420 nan 0.000 0.267 58 P C -0.806 176.470 177.300 -0.040 0.000 1.200 58 P CA 0.125 63.200 63.100 -0.041 0.000 0.772 58 P CB 0.233 31.916 31.700 -0.029 0.000 0.855 59 E N -1.234 118.947 120.200 -0.031 0.000 2.375 59 E HA 0.368 4.711 4.350 -0.012 0.000 0.280 59 E C -0.139 176.463 176.600 0.003 0.000 0.972 59 E CA -0.837 55.551 56.400 -0.019 0.000 0.782 59 E CB 0.170 29.849 29.700 -0.035 0.000 1.229 59 E HN 0.241 nan 8.360 nan 0.000 0.439 60 T N -0.410 114.162 114.554 0.030 0.000 3.081 60 T HA 0.055 4.398 4.350 -0.012 0.000 0.250 60 T C 1.257 175.993 174.700 0.060 0.000 1.100 60 T CA 0.112 62.238 62.100 0.043 0.000 1.038 60 T CB -0.036 68.867 68.868 0.058 0.000 0.962 60 T HN 0.299 nan 8.240 nan 0.000 0.516 61 L N 1.947 123.219 121.223 0.081 0.000 2.201 61 L HA 0.349 4.682 4.340 -0.012 0.000 0.212 61 L C 1.892 178.792 176.870 0.050 0.000 1.105 61 L CA 1.681 56.578 54.840 0.096 0.000 0.775 61 L CB -0.909 41.236 42.059 0.143 0.000 0.913 61 L HN 0.635 nan 8.230 nan 0.000 0.440 62 G N -0.794 108.022 108.800 0.026 0.000 2.132 62 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.228 62 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.228 62 G C 0.896 175.797 174.900 0.001 0.000 1.000 62 G CA 0.450 45.556 45.100 0.009 0.000 0.693 62 G HN 0.647 nan 8.290 nan 0.000 0.515 63 I N -3.046 117.521 120.570 -0.003 0.000 3.860 63 I HA 0.342 4.505 4.170 -0.012 0.000 0.319 63 I C 0.522 176.593 176.117 -0.077 0.000 1.279 63 I CA -0.524 60.766 61.300 -0.017 0.000 1.220 63 I CB -0.073 37.941 38.000 0.023 0.000 1.027 63 I HN -0.035 nan 8.210 nan 0.000 0.428 64 N N 3.253 121.899 118.700 -0.090 0.000 2.411 64 N HA -0.053 4.680 4.740 -0.012 0.000 0.261 64 N C 0.170 175.605 175.510 -0.125 0.000 1.248 64 N CA 0.868 53.838 53.050 -0.133 0.000 0.885 64 N CB 0.057 38.478 38.487 -0.110 0.000 1.062 64 N HN 0.305 nan 8.380 nan 0.000 0.471 65 D N -1.008 119.286 120.400 -0.177 0.000 3.046 65 D HA -0.205 4.427 4.640 -0.012 0.000 0.210 65 D C 0.261 176.468 176.300 -0.156 0.000 1.124 65 D CA 0.845 54.746 54.000 -0.165 0.000 0.986 65 D CB -1.465 39.279 40.800 -0.095 0.000 1.118 65 D HN 0.638 nan 8.370 nan 0.000 0.416 66 I N -3.398 117.072 120.570 -0.167 0.000 2.822 66 I HA 0.651 4.814 4.170 -0.012 0.000 0.312 66 I C -0.339 175.646 176.117 -0.219 0.000 1.011 66 I CA -1.082 60.167 61.300 -0.084 0.000 1.105 66 I CB 1.087 39.085 38.000 -0.003 0.000 1.291 66 I HN -0.324 nan 8.210 nan 0.000 0.474 67 F N 4.306 124.284 119.950 0.047 0.000 2.404 67 F HA 0.622 5.138 4.527 -0.018 0.000 0.354 67 F C 0.239 176.075 175.800 0.060 0.000 1.122 67 F CA -0.517 57.522 58.000 0.064 0.000 1.080 67 F CB 1.512 40.546 39.000 0.057 0.000 1.131 67 F HN 0.403 nan 8.300 nan 0.000 0.471 68 I N -0.787 119.895 120.570 0.188 0.000 3.145 68 I HA 0.704 4.867 4.170 -0.012 0.000 0.313 68 I C -0.116 176.085 176.117 0.139 0.000 1.122 68 I CA -1.057 60.327 61.300 0.140 0.000 0.987 68 I CB 2.098 40.154 38.000 0.093 0.000 1.236 68 I HN 0.480 nan 8.210 nan 0.000 0.453 69 T N 0.237 114.853 114.554 0.104 0.000 2.868 69 T HA 0.338 4.681 4.350 -0.012 0.000 0.292 69 T C 1.081 175.818 174.700 0.061 0.000 1.028 69 T CA -0.618 61.534 62.100 0.087 0.000 1.059 69 T CB 1.290 70.201 68.868 0.071 0.000 0.991 69 T HN 0.683 nan 8.240 nan 0.000 0.531 70 L N 1.569 122.816 121.223 0.040 0.000 2.012 70 L HA -0.022 4.311 4.340 -0.012 0.000 0.210 70 L C 2.977 179.867 176.870 0.034 0.000 1.073 70 L CA 1.911 56.759 54.840 0.014 0.000 0.748 70 L CB -1.179 40.897 42.059 0.029 0.000 0.891 70 L HN 1.049 nan 8.230 nan 0.000 0.431 71 G N -0.616 108.217 108.800 0.056 0.000 2.440 71 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.218 71 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.218 71 G C 1.383 176.310 174.900 0.044 0.000 1.154 71 G CA 0.779 45.911 45.100 0.054 0.000 0.767 71 G HN 0.427 nan 8.290 nan 0.000 0.552 72 E N -0.417 119.811 120.200 0.047 0.000 2.106 72 E HA -0.076 4.267 4.350 -0.012 0.000 0.192 72 E C 2.354 178.981 176.600 0.046 0.000 0.984 72 E CA 0.666 57.093 56.400 0.046 0.000 0.806 72 E CB -0.168 29.564 29.700 0.053 0.000 0.750 72 E HN 0.345 nan 8.360 nan 0.000 0.458 73 L N 0.569 121.820 121.223 0.046 0.000 2.046 73 L HA -0.161 4.172 4.340 -0.012 0.000 0.208 73 L C 2.053 178.945 176.870 0.037 0.000 1.077 73 L CA 1.732 56.602 54.840 0.050 0.000 0.747 73 L CB -0.271 41.813 42.059 0.041 0.000 0.896 73 L HN 0.155 nan 8.230 nan 0.000 0.432 74 M N -1.410 118.200 119.600 0.016 0.000 2.117 74 M HA -0.196 4.277 4.480 -0.012 0.000 0.262 74 M C 2.037 178.357 176.300 0.034 0.000 1.065 74 M CA 2.239 57.547 55.300 0.013 0.000 1.114 74 M CB -0.683 31.923 32.600 0.010 0.000 1.361 74 M HN 0.261 nan 8.290 nan 0.000 0.408 75 T N 0.646 115.221 114.554 0.034 0.000 2.720 75 T HA -0.151 4.192 4.350 -0.012 0.000 0.268 75 T C 1.746 176.463 174.700 0.028 0.000 1.037 75 T CA 1.310 63.428 62.100 0.030 0.000 1.144 75 T CB -0.193 68.691 68.868 0.026 0.000 0.864 75 T HN 0.377 nan 8.240 nan 0.000 0.444 76 K N 0.724 121.147 120.400 0.039 0.000 2.057 76 K HA 0.016 4.329 4.320 -0.012 0.000 0.207 76 K C 2.234 178.879 176.600 0.075 0.000 1.049 76 K CA 1.084 57.396 56.287 0.041 0.000 0.931 76 K CB -0.387 32.153 32.500 0.066 0.000 0.714 76 K HN 0.295 nan 8.250 nan 0.000 0.440 77 L N 1.042 122.343 121.223 0.130 0.000 2.201 77 L HA -0.155 4.178 4.340 -0.012 0.000 0.212 77 L C 2.077 179.067 176.870 0.200 0.000 1.105 77 L CA 1.085 56.066 54.840 0.234 0.000 0.775 77 L CB -0.349 41.797 42.059 0.144 0.000 0.913 77 L HN 0.208 nan 8.230 nan 0.000 0.440 78 E N 0.103 120.358 120.200 0.091 0.000 2.209 78 E HA -0.205 4.138 4.350 -0.012 0.000 0.196 78 E C 1.945 178.563 176.600 0.031 0.000 0.993 78 E CA 0.717 57.154 56.400 0.061 0.000 0.819 78 E CB 0.096 29.817 29.700 0.034 0.000 0.745 78 E HN 0.329 nan 8.360 nan 0.000 0.477 79 K N 0.130 120.505 120.400 -0.041 0.000 2.152 79 K HA -0.170 4.143 4.320 -0.012 0.000 0.206 79 K C 1.736 178.228 176.600 -0.180 0.000 1.048 79 K CA 1.272 57.469 56.287 -0.150 0.000 0.933 79 K CB -0.525 31.822 32.500 -0.256 0.000 0.721 79 K HN 0.353 nan 8.250 nan 0.000 0.447 80 Y N 1.075 121.385 120.300 0.017 0.000 2.439 80 Y HA -0.076 4.466 4.550 -0.012 0.000 0.292 80 Y C 0.884 176.796 175.900 0.021 0.000 1.130 80 Y CA 0.402 58.513 58.100 0.017 0.000 1.254 80 Y CB -0.065 38.403 38.460 0.014 0.000 1.000 80 Y HN -0.007 nan 8.280 nan 0.000 0.554 81 D N 0.081 120.572 120.400 0.152 0.000 2.500 81 D HA 0.051 4.684 4.640 -0.012 0.000 0.219 81 D C 1.012 177.352 176.300 0.066 0.000 1.137 81 D CA 0.136 54.196 54.000 0.100 0.000 0.946 81 D CB 0.427 41.276 40.800 0.082 0.000 1.022 81 D HN 0.291 nan 8.370 nan 0.000 0.518 82 T N -0.223 114.372 114.554 0.070 0.000 3.043 82 T HA 0.030 4.373 4.350 -0.012 0.000 0.263 82 T C 0.484 175.222 174.700 0.063 0.000 1.094 82 T CA 0.255 62.389 62.100 0.057 0.000 1.127 82 T CB 0.044 68.949 68.868 0.061 0.000 0.905 82 T HN 0.515 nan 8.240 nan 0.000 0.490 83 D N -0.512 119.928 120.400 0.067 0.000 2.720 83 D HA 0.100 4.733 4.640 -0.012 0.000 0.239 83 D C -2.868 173.422 176.300 -0.016 0.000 1.218 83 D CA -1.238 52.793 54.000 0.052 0.000 0.748 83 D CB 1.046 41.947 40.800 0.169 0.000 1.387 83 D HN -0.090 nan 8.370 nan 0.000 0.438 84 P HA -0.019 nan 4.420 nan 0.000 0.223 84 P C 1.323 178.478 177.300 -0.241 0.000 1.151 84 P CA 0.755 63.691 63.100 -0.273 0.000 0.787 84 P CB -0.044 31.383 31.700 -0.455 0.000 0.788 85 F N 1.222 121.229 119.950 0.095 0.000 2.098 85 F HA -0.106 4.414 4.527 -0.012 0.000 0.294 85 F C 2.728 178.625 175.800 0.162 0.000 1.107 85 F CA 1.954 60.021 58.000 0.111 0.000 1.234 85 F CB -2.208 36.827 39.000 0.059 0.000 1.002 85 F HN -0.051 nan 8.300 nan 0.000 0.472 86 T N -3.204 111.529 114.554 0.299 0.000 2.788 86 T HA -0.160 4.183 4.350 -0.012 0.000 0.268 86 T C 1.885 176.683 174.700 0.164 0.000 1.044 86 T CA 1.853 64.075 62.100 0.204 0.000 1.139 86 T CB -1.141 67.821 68.868 0.156 0.000 0.867 86 T HN 0.197 nan 8.240 nan 0.000 0.454 87 T N 1.365 116.005 114.554 0.142 0.000 2.746 87 T HA 0.037 4.380 4.350 -0.012 0.000 0.267 87 T C 1.301 176.090 174.700 0.149 0.000 1.039 87 T CA 1.262 63.429 62.100 0.111 0.000 1.142 87 T CB -0.608 68.307 68.868 0.080 0.000 0.866 87 T HN 0.449 nan 8.240 nan 0.000 0.444 88 F N 2.414 122.417 119.950 0.088 0.000 2.069 88 F HA -0.155 4.365 4.527 -0.011 0.000 0.298 88 F C 1.932 177.864 175.800 0.219 0.000 1.113 88 F CA 1.528 59.629 58.000 0.168 0.000 1.214 88 F CB -0.343 38.696 39.000 0.064 0.000 0.978 88 F HN 0.041 nan 8.300 nan 0.000 0.474 89 D N 0.355 120.889 120.400 0.224 0.000 2.144 89 D HA -0.158 4.475 4.640 -0.012 0.000 0.199 89 D C 2.175 178.463 176.300 -0.020 0.000 0.984 89 D CA 1.293 55.355 54.000 0.103 0.000 0.834 89 D CB -0.286 40.626 40.800 0.188 0.000 0.955 89 D HN 0.346 nan 8.370 nan 0.000 0.465 90 K N -0.209 120.190 120.400 -0.001 0.000 2.147 90 K HA -0.031 4.282 4.320 -0.012 0.000 0.205 90 K C 2.032 178.555 176.600 -0.128 0.000 1.049 90 K CA 0.575 56.838 56.287 -0.040 0.000 0.936 90 K CB 0.045 32.541 32.500 -0.006 0.000 0.722 90 K HN 0.173 nan 8.250 nan 0.000 0.446 91 L N -0.679 120.417 121.223 -0.212 0.000 2.249 91 L HA -0.045 4.288 4.340 -0.012 0.000 0.207 91 L C 1.877 178.342 176.870 -0.674 0.000 1.090 91 L CA 0.734 55.316 54.840 -0.430 0.000 0.802 91 L CB -0.026 41.742 42.059 -0.484 0.000 0.947 91 L HN 0.255 nan 8.230 nan 0.000 0.453 92 H N -2.200 116.612 119.070 -0.431 0.000 3.058 92 H HA 0.323 4.872 4.556 -0.011 0.000 0.258 92 H C 0.463 175.638 175.328 -0.254 0.000 1.015 92 H CA 0.075 55.852 56.048 -0.451 0.000 1.210 92 H CB 1.000 30.184 29.762 -0.963 0.000 1.481 92 H HN 0.016 nan 8.280 nan 0.000 0.492 93 V N 0.000 119.863 119.914 -0.085 0.000 2.409 93 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 93 V CA 0.000 62.301 62.300 0.003 0.000 1.235 93 V CB 0.000 31.861 31.823 0.063 0.000 1.184 93 V HN 0.000 nan 8.190 nan 0.000 0.556