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 2apv_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGXYKASRPS HEQFSLILVS ATPSQSSVYF cASGVGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.076 0.000 1.274 2 A CA 0.000 52.135 52.037 0.163 0.000 0.836 2 A CB 0.000 19.060 19.000 0.100 0.000 0.831 3 A N -0.410 122.406 122.820 -0.006 0.000 2.119 3 A HA 0.492 4.812 4.320 -0.000 0.000 0.216 3 A C 0.663 178.065 177.584 -0.303 0.000 1.152 3 A CA 1.310 53.163 52.037 -0.306 0.000 0.708 3 A CB 0.029 18.604 19.000 -0.708 0.000 0.805 3 A HN 0.800 nan 8.150 nan 0.000 0.460 4 V N 0.777 120.627 119.914 -0.106 0.000 2.407 4 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 4 V C -0.545 175.600 176.094 0.085 0.000 1.018 4 V CA -0.356 61.944 62.300 0.000 0.000 0.842 4 V CB 1.585 33.478 31.823 0.118 0.000 0.996 4 V HN 0.209 nan 8.190 nan 0.000 0.426 5 T N 5.444 120.030 114.554 0.053 0.000 2.779 5 T HA 0.453 4.803 4.350 -0.000 0.000 0.280 5 T C -0.457 174.296 174.700 0.088 0.000 0.987 5 T CA -0.447 61.697 62.100 0.074 0.000 0.966 5 T CB 1.221 70.122 68.868 0.055 0.000 0.933 5 T HN 0.659 nan 8.240 nan 0.000 0.442 6 Q N 1.921 121.789 119.800 0.112 0.000 2.271 6 Q HA 0.639 4.979 4.340 -0.000 0.000 0.258 6 Q C -0.421 175.662 176.000 0.139 0.000 0.936 6 Q CA -0.801 55.098 55.803 0.159 0.000 0.909 6 Q CB 1.604 30.460 28.738 0.196 0.000 1.253 6 Q HN 0.749 nan 8.270 nan 0.000 0.440 7 S N 1.536 117.326 115.700 0.150 0.000 2.547 7 S HA 0.680 5.150 4.470 -0.000 0.000 0.281 7 S C -2.729 171.919 174.600 0.081 0.000 1.118 7 S CA -1.520 56.739 58.200 0.098 0.000 0.947 7 S CB 1.953 65.195 63.200 0.071 0.000 1.053 7 S HN 0.319 nan 8.310 nan 0.000 0.482 8 P HA 0.399 nan 4.420 nan 0.000 0.276 8 P C 0.227 177.560 177.300 0.056 0.000 1.261 8 P CA -0.616 62.509 63.100 0.041 0.000 0.800 8 P CB 0.767 32.477 31.700 0.018 0.000 1.066 9 R N -0.003 120.525 120.500 0.048 0.000 2.153 9 R HA 0.176 4.516 4.340 -0.000 0.000 0.218 9 R C 0.508 176.829 176.300 0.034 0.000 1.072 9 R CA 0.817 56.944 56.100 0.045 0.000 0.990 9 R CB -0.353 29.973 30.300 0.042 0.000 0.889 9 R HN 0.591 nan 8.270 nan 0.000 0.452 10 N N 0.468 119.185 118.700 0.029 0.000 2.284 10 N HA 0.230 4.970 4.740 -0.000 0.000 0.289 10 N C -1.287 174.233 175.510 0.017 0.000 1.179 10 N CA -0.647 52.419 53.050 0.026 0.000 0.774 10 N CB 2.704 41.205 38.487 0.023 0.000 1.548 10 N HN -0.260 nan 8.380 nan 0.000 0.473 11 K N 0.945 121.355 120.400 0.016 0.000 2.535 11 K HA 0.376 4.695 4.320 -0.000 0.000 0.250 11 K C -1.881 174.724 176.600 0.008 0.000 0.948 11 K CA -0.453 55.835 56.287 0.001 0.000 0.796 11 K CB 1.498 33.984 32.500 -0.022 0.000 1.216 11 K HN 0.244 nan 8.250 nan 0.000 0.432 12 V N 3.644 123.559 119.914 0.003 0.000 2.328 12 V HA 0.804 4.924 4.120 -0.000 0.000 0.278 12 V C -0.298 175.793 176.094 -0.005 0.000 1.021 12 V CA -0.608 61.694 62.300 0.004 0.000 0.838 12 V CB 0.964 32.790 31.823 0.006 0.000 0.999 12 V HN 0.889 nan 8.190 nan 0.000 0.447 13 A N 4.831 127.647 122.820 -0.006 0.000 2.356 13 A HA 0.902 5.222 4.320 -0.000 0.000 0.323 13 A C -0.712 176.865 177.584 -0.012 0.000 1.119 13 A CA -0.623 51.404 52.037 -0.017 0.000 0.790 13 A CB 1.811 20.793 19.000 -0.030 0.000 1.273 13 A HN 0.559 nan 8.150 nan 0.000 0.452 14 V N 1.349 121.253 119.914 -0.017 0.000 2.472 14 V HA 0.294 4.414 4.120 -0.000 0.000 0.290 14 V C 0.658 176.739 176.094 -0.021 0.000 1.037 14 V CA -0.378 61.913 62.300 -0.015 0.000 0.908 14 V CB 1.510 33.324 31.823 -0.014 0.000 0.985 14 V HN 0.993 nan 8.190 nan 0.000 0.454 15 T N 4.464 119.007 114.554 -0.018 0.000 2.777 15 T HA 0.252 4.602 4.350 -0.000 0.000 0.273 15 T C 1.265 175.948 174.700 -0.028 0.000 1.016 15 T CA 1.603 63.689 62.100 -0.023 0.000 1.156 15 T CB -0.058 68.799 68.868 -0.018 0.000 1.019 15 T HN 1.461 nan 8.240 nan 0.000 0.503 16 G N 3.233 112.011 108.800 -0.038 0.000 2.234 16 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 16 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 16 G C -0.022 174.851 174.900 -0.044 0.000 0.997 16 G CA -0.040 45.036 45.100 -0.040 0.000 0.623 16 G HN 0.709 nan 8.290 nan 0.000 0.514 17 E N 1.016 121.189 120.200 -0.044 0.000 2.373 17 E HA 0.366 4.716 4.350 -0.000 0.000 0.267 17 E C 0.414 176.977 176.600 -0.062 0.000 1.032 17 E CA -0.182 56.190 56.400 -0.047 0.000 0.889 17 E CB 0.811 30.486 29.700 -0.042 0.000 0.984 17 E HN 0.351 nan 8.360 nan 0.000 0.425 18 K N 2.026 122.388 120.400 -0.063 0.000 2.322 18 K HA 0.193 4.513 4.320 -0.000 0.000 0.283 18 K C -1.201 175.346 176.600 -0.087 0.000 1.042 18 K CA -0.272 55.968 56.287 -0.078 0.000 0.958 18 K CB 0.609 33.067 32.500 -0.070 0.000 0.984 18 K HN 0.189 nan 8.250 nan 0.000 0.473 19 V N 3.773 123.619 119.914 -0.114 0.000 2.531 19 V HA 0.267 4.387 4.120 -0.000 0.000 0.301 19 V C -0.663 175.329 176.094 -0.170 0.000 1.034 19 V CA -0.806 61.414 62.300 -0.133 0.000 0.865 19 V CB 1.979 33.711 31.823 -0.152 0.000 0.995 19 V HN 0.856 nan 8.190 nan 0.000 0.424 20 T N 6.520 120.981 114.554 -0.155 0.000 2.786 20 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 20 T C -0.402 174.182 174.700 -0.193 0.000 0.992 20 T CA -0.306 61.687 62.100 -0.179 0.000 0.954 20 T CB 0.779 69.577 68.868 -0.118 0.000 0.934 20 T HN 0.359 nan 8.240 nan 0.000 0.440 21 L N 2.680 123.713 121.223 -0.316 0.000 2.295 21 L HA 0.555 4.895 4.340 -0.000 0.000 0.285 21 L C 0.358 177.191 176.870 -0.060 0.000 1.035 21 L CA -0.698 53.978 54.840 -0.275 0.000 0.806 21 L CB 1.434 43.131 42.059 -0.603 0.000 1.214 21 L HN 0.540 nan 8.230 nan 0.000 0.426 22 S N 1.468 117.256 115.700 0.147 0.000 2.509 22 S HA 0.420 4.890 4.470 -0.000 0.000 0.297 22 S C -0.780 174.051 174.600 0.385 0.000 1.118 22 S CA -0.528 57.821 58.200 0.248 0.000 1.074 22 S CB 1.698 64.974 63.200 0.127 0.000 1.038 22 S HN 0.693 nan 8.310 nan 0.000 0.498 23 c N 3.729 122.542 118.600 0.355 0.000 2.346 23 c HA 0.652 5.222 4.570 -0.000 0.000 0.326 23 c C -0.648 173.510 174.090 0.113 0.000 1.224 23 c CA -0.355 56.076 56.329 0.170 0.000 1.408 23 c CB 0.241 42.713 42.510 -0.063 0.000 2.089 23 c HN 0.917 nan 8.230 nan 0.000 0.456 24 Q N 3.616 123.458 119.800 0.069 0.000 2.333 24 Q HA 0.607 4.947 4.340 -0.000 0.000 0.267 24 Q C -0.719 175.278 176.000 -0.004 0.000 1.012 24 Q CA 0.003 55.830 55.803 0.040 0.000 0.824 24 Q CB 1.495 30.260 28.738 0.044 0.000 1.290 24 Q HN 0.858 nan 8.270 nan 0.000 0.449 25 Q N 0.343 120.122 119.800 -0.035 0.000 2.387 25 Q HA 0.643 4.983 4.340 -0.000 0.000 0.273 25 Q C -0.378 175.559 176.000 -0.104 0.000 1.089 25 Q CA -0.635 55.110 55.803 -0.098 0.000 0.824 25 Q CB 1.695 30.356 28.738 -0.129 0.000 1.367 25 Q HN 0.603 nan 8.270 nan 0.000 0.443 26 T N -2.225 112.233 114.554 -0.160 0.000 3.085 26 T HA 0.204 4.554 4.350 -0.000 0.000 0.264 26 T C 0.367 174.939 174.700 -0.212 0.000 1.019 26 T CA -0.314 61.702 62.100 -0.141 0.000 0.910 26 T CB -0.145 68.657 68.868 -0.111 0.000 1.059 26 T HN 0.548 nan 8.240 nan 0.000 0.542 27 N N 2.558 121.054 118.700 -0.342 0.000 2.512 27 N HA -0.026 4.713 4.740 -0.000 0.000 0.183 27 N C 0.876 176.148 175.510 -0.397 0.000 1.073 27 N CA 0.486 53.212 53.050 -0.540 0.000 0.911 27 N CB -0.400 37.444 38.487 -1.073 0.000 0.964 27 N HN 0.512 nan 8.380 nan 0.000 0.447 28 N N 0.588 119.194 118.700 -0.157 0.000 2.708 28 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 28 N C -0.923 174.710 175.510 0.204 0.000 1.123 28 N CA 0.602 53.700 53.050 0.080 0.000 0.739 28 N CB -2.094 36.418 38.487 0.043 0.000 1.113 28 N HN 0.538 nan 8.380 nan 0.000 0.561 29 H N -0.276 118.806 119.070 0.020 0.000 2.732 29 H HA 0.117 4.673 4.556 -0.000 0.000 0.351 29 H C 1.274 176.526 175.328 -0.126 0.000 1.090 29 H CA -0.507 55.531 56.048 -0.016 0.000 1.431 29 H CB 0.670 30.399 29.762 -0.055 0.000 1.447 29 H HN 0.212 nan 8.280 nan 0.000 0.582 30 N N 1.777 120.550 118.700 0.120 0.000 2.188 30 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 30 N C -0.273 175.160 175.510 -0.128 0.000 1.018 30 N CA 1.026 54.104 53.050 0.047 0.000 0.858 30 N CB 0.012 38.570 38.487 0.118 0.000 0.989 30 N HN 0.611 nan 8.380 nan 0.000 0.426 31 N N 0.117 118.731 118.700 -0.143 0.000 2.443 31 N HA 0.403 5.143 4.740 -0.000 0.000 0.295 31 N C -0.513 174.662 175.510 -0.558 0.000 1.076 31 N CA -0.250 52.579 53.050 -0.367 0.000 0.919 31 N CB 1.655 39.940 38.487 -0.337 0.000 1.176 31 N HN -0.091 nan 8.380 nan 0.000 0.487 32 M N 1.750 120.821 119.600 -0.881 0.000 2.644 32 M HA 0.480 4.960 4.480 -0.000 0.000 0.304 32 M C -1.596 174.108 176.300 -0.994 0.000 1.215 32 M CA -0.698 54.128 55.300 -0.790 0.000 0.871 32 M CB 2.033 34.266 32.600 -0.612 0.000 1.740 32 M HN 0.480 nan 8.290 nan 0.000 0.464 33 Y N -0.906 119.342 120.300 -0.086 0.000 2.544 33 Y HA 0.467 5.017 4.550 -0.000 0.000 0.342 33 Y C -1.586 174.385 175.900 0.118 0.000 1.062 33 Y CA -0.691 57.448 58.100 0.065 0.000 1.023 33 Y CB 1.691 40.096 38.460 -0.091 0.000 1.308 33 Y HN 0.655 nan 8.280 nan 0.000 0.457 34 W N 2.545 124.058 121.300 0.356 0.000 2.683 34 W HA 0.638 5.298 4.660 -0.000 0.000 0.329 34 W C -1.513 175.033 176.519 0.046 0.000 1.037 34 W CA -0.603 56.874 57.345 0.221 0.000 1.232 34 W CB 1.379 30.877 29.460 0.064 0.000 1.390 34 W HN 0.393 nan 8.180 nan 0.000 0.465 35 Y N 1.852 122.505 120.300 0.588 0.000 2.524 35 Y HA 0.564 5.114 4.550 0.000 0.000 0.344 35 Y C 0.064 176.173 175.900 0.348 0.000 1.012 35 Y CA -1.489 56.847 58.100 0.393 0.000 1.068 35 Y CB 1.918 40.594 38.460 0.360 0.000 1.249 35 Y HN 0.243 nan 8.280 nan 0.000 0.468 36 R N 1.952 122.622 120.500 0.283 0.000 2.445 36 R HA 0.399 4.739 4.340 -0.000 0.000 0.308 36 R C -1.318 175.017 176.300 0.059 0.000 0.961 36 R CA -0.652 55.422 56.100 -0.044 0.000 0.862 36 R CB 1.270 31.458 30.300 -0.186 0.000 1.144 36 R HN 0.848 nan 8.270 nan 0.000 0.447 37 Q N 4.087 123.911 119.800 0.041 0.000 2.454 37 Q HA 0.183 4.523 4.340 -0.000 0.000 0.255 37 Q C -1.223 174.810 176.000 0.055 0.000 1.034 37 Q CA -0.763 55.098 55.803 0.097 0.000 0.736 37 Q CB 1.160 30.014 28.738 0.193 0.000 1.210 37 Q HN 0.621 nan 8.270 nan 0.000 0.500 38 D N 2.206 122.646 120.400 0.066 0.000 2.362 38 D HA 0.055 4.695 4.640 -0.000 0.000 0.242 38 D C -0.181 176.214 176.300 0.157 0.000 1.132 38 D CA 0.273 54.341 54.000 0.113 0.000 0.907 38 D CB 1.148 42.029 40.800 0.136 0.000 1.195 38 D HN 0.431 nan 8.370 nan 0.000 0.429 39 T N 0.837 115.455 114.554 0.107 0.000 2.866 39 T HA 0.318 4.668 4.350 -0.000 0.000 0.293 39 T C 1.353 176.021 174.700 -0.054 0.000 1.005 39 T CA 0.763 62.885 62.100 0.036 0.000 1.162 39 T CB 0.369 69.252 68.868 0.025 0.000 0.968 39 T HN 0.628 nan 8.240 nan 0.000 0.530 40 G N 2.527 111.245 108.800 -0.135 0.000 2.143 40 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.249 40 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.249 40 G C 0.045 174.633 174.900 -0.521 0.000 0.981 40 G CA -0.044 44.875 45.100 -0.301 0.000 0.665 40 G HN 0.843 nan 8.290 nan 0.000 0.528 41 H N -0.428 118.625 119.070 -0.028 0.000 2.812 41 H HA 0.656 5.212 4.556 -0.000 0.000 0.355 41 H C 0.966 176.262 175.328 -0.054 0.000 1.207 41 H CA -0.095 55.934 56.048 -0.031 0.000 1.217 41 H CB 1.250 31.004 29.762 -0.014 0.000 1.874 41 H HN 0.341 nan 8.280 nan 0.000 0.581 42 G N -0.012 108.834 108.800 0.076 0.000 2.563 42 G HA2 0.370 4.330 3.960 -0.000 0.000 0.283 42 G HA3 0.370 4.330 3.960 -0.000 0.000 0.283 42 G C -0.279 174.613 174.900 -0.013 0.000 1.309 42 G CA -0.723 44.362 45.100 -0.024 0.000 1.022 42 G HN 0.371 nan 8.290 nan 0.000 0.501 43 L N 0.620 121.785 121.223 -0.097 0.000 2.433 43 L HA 0.271 4.611 4.340 -0.000 0.000 0.275 43 L C 0.801 177.784 176.870 0.188 0.000 1.128 43 L CA 0.140 54.961 54.840 -0.032 0.000 0.875 43 L CB 0.354 42.186 42.059 -0.378 0.000 1.171 43 L HN 0.324 nan 8.230 nan 0.000 0.463 44 R N 3.291 123.947 120.500 0.260 0.000 2.393 44 R HA 0.421 4.761 4.340 -0.000 0.000 0.310 44 R C -0.787 175.684 176.300 0.285 0.000 0.968 44 R CA -1.157 55.082 56.100 0.232 0.000 0.867 44 R CB 1.827 32.188 30.300 0.101 0.000 1.124 44 R HN 0.339 nan 8.270 nan 0.000 0.450 45 L N 4.743 126.076 121.223 0.184 0.000 2.369 45 L HA 0.140 4.480 4.340 -0.000 0.000 0.279 45 L C 0.602 177.442 176.870 -0.050 0.000 1.108 45 L CA 0.630 55.415 54.840 -0.092 0.000 0.852 45 L CB 0.319 42.305 42.059 -0.121 0.000 1.169 45 L HN 0.711 nan 8.230 nan 0.000 0.452 46 I N 3.790 124.313 120.570 -0.078 0.000 2.364 46 I HA 0.079 4.249 4.170 -0.000 0.000 0.241 46 I C 0.356 176.299 176.117 -0.290 0.000 1.082 46 I CA 0.215 61.398 61.300 -0.196 0.000 1.401 46 I CB -0.106 37.714 38.000 -0.301 0.000 1.126 46 I HN 0.527 nan 8.210 nan 0.000 0.429 47 H N -1.185 117.987 119.070 0.169 0.000 3.016 47 H HA 0.451 5.007 4.556 -0.000 0.000 0.362 47 H C -1.535 174.055 175.328 0.436 0.000 1.233 47 H CA -0.611 55.573 56.048 0.228 0.000 1.124 47 H CB 2.237 32.105 29.762 0.177 0.000 1.850 47 H HN 0.027 nan 8.280 nan 0.000 0.549 48 Y N -1.281 119.191 120.300 0.288 0.000 2.818 48 Y HA 0.681 5.231 4.550 -0.000 0.000 0.322 48 Y C -0.793 174.871 175.900 -0.392 0.000 1.323 48 Y CA -1.173 56.868 58.100 -0.099 0.000 1.090 48 Y CB 1.433 39.731 38.460 -0.269 0.000 1.328 48 Y HN 0.485 nan 8.280 nan 0.000 0.482 49 S N -0.606 114.641 115.700 -0.755 0.000 2.562 49 S HA 0.412 4.882 4.470 -0.000 0.000 0.274 49 S C -1.610 172.655 174.600 -0.557 0.000 1.160 49 S CA -0.573 57.195 58.200 -0.720 0.000 0.933 49 S CB 0.456 63.109 63.200 -0.910 0.000 1.100 49 S HN 0.637 nan 8.310 nan 0.000 0.468 50 Y N 3.065 123.242 120.300 -0.205 0.000 2.466 50 Y HA 0.512 5.062 4.550 -0.000 0.000 0.272 50 Y C 1.498 177.327 175.900 -0.117 0.000 1.169 50 Y CA 0.522 58.547 58.100 -0.126 0.000 1.285 50 Y CB 0.590 39.030 38.460 -0.035 0.000 1.078 50 Y HN 0.979 nan 8.280 nan 0.000 0.523 51 G N -1.277 107.512 108.800 -0.018 0.000 2.321 51 G HA2 0.186 4.146 3.960 -0.000 0.000 0.298 51 G HA3 0.186 4.146 3.960 -0.000 0.000 0.298 51 G C -1.570 173.322 174.900 -0.012 0.000 1.385 51 G CA -0.818 44.282 45.100 -0.000 0.000 0.856 51 G HN -0.120 nan 8.290 nan 0.000 0.584 52 V N 1.092 121.033 119.914 0.044 0.000 2.625 52 V HA 0.338 4.458 4.120 -0.000 0.000 0.305 52 V C 1.768 177.880 176.094 0.031 0.000 1.055 52 V CA 2.863 65.190 62.300 0.044 0.000 1.209 52 V CB 0.627 32.498 31.823 0.080 0.000 0.877 52 V HN 2.923 nan 8.190 nan 0.000 0.489 53 G N 4.061 112.877 108.800 0.027 0.000 2.205 53 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.261 53 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.261 53 G C 0.389 175.294 174.900 0.009 0.000 0.980 53 G CA 0.477 45.589 45.100 0.021 0.000 0.632 53 G HN 1.181 nan 8.290 nan 0.000 0.533 54 N N 0.851 119.547 118.700 -0.005 0.000 2.421 54 N HA 0.557 5.297 4.740 -0.000 0.000 0.285 54 N C -0.311 175.158 175.510 -0.068 0.000 1.027 54 N CA 0.672 53.707 53.050 -0.026 0.000 0.918 54 N CB 1.407 39.893 38.487 -0.001 0.000 1.152 54 N HN 0.411 nan 8.380 nan 0.000 0.485 55 T N -0.036 114.473 114.554 -0.074 0.000 2.893 55 T HA 0.457 4.807 4.350 -0.000 0.000 0.293 55 T C -0.965 173.617 174.700 -0.197 0.000 1.027 55 T CA -0.902 61.137 62.100 -0.102 0.000 0.988 55 T CB 2.215 71.067 68.868 -0.026 0.000 1.043 55 T HN 0.380 nan 8.240 nan 0.000 0.461 56 E N 1.740 121.706 120.200 -0.389 0.000 2.248 56 E HA 0.324 4.674 4.350 -0.000 0.000 0.267 56 E C -0.680 175.738 176.600 -0.303 0.000 0.877 56 E CA -0.922 55.169 56.400 -0.515 0.000 0.759 56 E CB 2.563 31.544 29.700 -1.198 0.000 1.182 56 E HN 0.613 nan 8.360 nan 0.000 0.418 57 K N 1.161 121.548 120.400 -0.022 0.000 2.412 57 K HA 0.229 4.549 4.320 -0.000 0.000 0.281 57 K C 0.716 177.394 176.600 0.129 0.000 1.027 57 K CA 0.005 56.372 56.287 0.133 0.000 0.989 57 K CB 0.747 33.318 32.500 0.118 0.000 0.935 57 K HN 0.586 nan 8.250 nan 0.000 0.475 58 G N 1.700 110.569 108.800 0.115 0.000 2.624 58 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.217 58 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.217 58 G C 0.252 175.205 174.900 0.088 0.000 1.506 58 G CA -0.231 44.986 45.100 0.195 0.000 1.072 58 G HN 0.584 nan 8.290 nan 0.000 0.568 59 D N -0.343 120.091 120.400 0.057 0.000 2.249 59 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 59 D C 1.456 177.771 176.300 0.025 0.000 0.962 59 D CA 0.804 54.831 54.000 0.045 0.000 0.860 59 D CB 0.283 41.112 40.800 0.050 0.000 0.955 59 D HN 0.398 nan 8.370 nan 0.000 0.505 60 I N -2.092 118.478 120.570 0.001 0.000 2.976 60 I HA 0.296 4.466 4.170 -0.000 0.000 0.328 60 I C -2.153 173.965 176.117 0.002 0.000 1.396 60 I CA -1.550 59.762 61.300 0.020 0.000 0.869 60 I CB 1.566 39.593 38.000 0.045 0.000 2.156 60 I HN -0.334 nan 8.210 nan 0.000 0.595 61 P HA -0.008 nan 4.420 nan 0.000 0.225 61 P C -0.122 177.260 177.300 0.136 0.000 1.156 61 P CA 0.646 63.649 63.100 -0.160 0.000 0.787 61 P CB 0.061 31.674 31.700 -0.145 0.000 0.802 62 D N 0.890 121.368 120.400 0.130 0.000 2.455 62 D HA 0.335 4.975 4.640 -0.000 0.000 0.241 62 D C 1.382 177.702 176.300 0.033 0.000 1.138 62 D CA 1.401 55.456 54.000 0.092 0.000 0.877 62 D CB 0.058 40.888 40.800 0.050 0.000 1.187 62 D HN 0.199 nan 8.370 nan 0.000 0.451 66 K N 1.298 121.764 120.400 0.111 0.000 2.350 66 K HA 0.980 5.300 4.320 -0.000 0.000 0.241 66 K C -0.956 175.460 176.600 -0.307 0.000 0.994 66 K CA -1.119 55.082 56.287 -0.144 0.000 0.839 66 K CB 2.835 35.263 32.500 -0.120 0.000 1.244 66 K HN 0.707 nan 8.250 nan 0.000 0.443 67 A N 0.356 122.878 122.820 -0.498 0.000 2.479 67 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 67 A C -1.147 176.320 177.584 -0.195 0.000 1.121 67 A CA -0.634 51.164 52.037 -0.398 0.000 0.743 67 A CB 1.935 20.695 19.000 -0.399 0.000 1.323 67 A HN 0.478 nan 8.150 nan 0.000 0.415 68 S N -0.712 114.916 115.700 -0.121 0.000 2.614 68 S HA 0.580 5.050 4.470 -0.000 0.000 0.275 68 S C -1.048 173.692 174.600 0.233 0.000 1.161 68 S CA -0.528 57.692 58.200 0.032 0.000 0.969 68 S CB 1.184 64.371 63.200 -0.022 0.000 1.059 68 S HN 0.825 nan 8.310 nan 0.000 0.482 69 R N 5.365 126.012 120.500 0.245 0.000 2.790 69 R HA 0.459 4.799 4.340 -0.000 0.000 0.274 69 R C -1.917 174.450 176.300 0.111 0.000 1.334 69 R CA -1.944 54.299 56.100 0.239 0.000 1.543 69 R CB 0.707 31.071 30.300 0.106 0.000 1.154 69 R HN 0.431 nan 8.270 nan 0.000 0.601 70 P HA -0.007 nan 4.420 nan 0.000 0.229 70 P C -0.616 176.719 177.300 0.059 0.000 1.160 70 P CA 0.579 63.717 63.100 0.062 0.000 0.777 70 P CB 0.470 32.200 31.700 0.052 0.000 0.814 71 S N -2.619 113.123 115.700 0.071 0.000 2.596 71 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 71 S C 0.668 175.319 174.600 0.085 0.000 1.155 71 S CA -0.525 57.721 58.200 0.076 0.000 0.827 71 S CB 0.994 64.235 63.200 0.069 0.000 1.130 71 S HN -0.108 nan 8.310 nan 0.000 0.467 72 H N 0.728 119.801 119.070 0.006 0.000 2.422 72 H HA 0.013 4.569 4.556 -0.000 0.000 0.298 72 H C 1.265 176.589 175.328 -0.007 0.000 1.098 72 H CA 2.539 58.583 56.048 -0.007 0.000 1.315 72 H CB 0.161 29.917 29.762 -0.010 0.000 1.382 72 H HN 0.732 nan 8.280 nan 0.000 0.523 73 E N -0.734 119.496 120.200 0.050 0.000 2.385 73 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 73 E C 0.171 176.777 176.600 0.010 0.000 1.013 73 E CA 0.191 56.596 56.400 0.008 0.000 0.866 73 E CB 0.492 30.216 29.700 0.040 0.000 0.832 73 E HN 0.382 nan 8.360 nan 0.000 0.500 74 Q N -0.041 119.788 119.800 0.049 0.000 2.356 74 Q HA 0.461 4.801 4.340 -0.000 0.000 0.270 74 Q C -1.854 174.277 176.000 0.219 0.000 1.058 74 Q CA -0.748 55.121 55.803 0.111 0.000 0.802 74 Q CB 0.949 29.747 28.738 0.099 0.000 1.303 74 Q HN -0.003 nan 8.270 nan 0.000 0.444 75 F N 2.359 122.344 119.950 0.059 0.000 2.612 75 F HA 0.628 5.155 4.527 -0.000 0.000 0.332 75 F C -1.337 174.687 175.800 0.374 0.000 1.167 75 F CA -0.514 57.561 58.000 0.126 0.000 0.970 75 F CB 1.851 40.866 39.000 0.025 0.000 1.234 75 F HN 0.546 nan 8.300 nan 0.000 0.453 76 S N 5.789 121.506 115.700 0.029 0.000 2.509 76 S HA 0.679 5.149 4.470 -0.000 0.000 0.297 76 S C -1.224 173.127 174.600 -0.415 0.000 1.118 76 S CA -0.550 57.619 58.200 -0.052 0.000 1.074 76 S CB 1.710 64.874 63.200 -0.060 0.000 1.038 76 S HN 0.613 nan 8.310 nan 0.000 0.498 77 L N 3.757 124.569 121.223 -0.685 0.000 2.296 77 L HA 0.662 5.002 4.340 -0.000 0.000 0.286 77 L C -1.557 175.012 176.870 -0.503 0.000 1.023 77 L CA -0.267 54.051 54.840 -0.871 0.000 0.812 77 L CB 0.773 41.824 42.059 -1.680 0.000 1.223 77 L HN 0.535 nan 8.230 nan 0.000 0.421 78 I N 5.935 126.327 120.570 -0.296 0.000 2.418 78 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 78 I C -1.051 174.987 176.117 -0.132 0.000 1.008 78 I CA -0.315 60.865 61.300 -0.200 0.000 1.104 78 I CB 1.620 39.527 38.000 -0.155 0.000 1.264 78 I HN 0.318 nan 8.210 nan 0.000 0.438 79 L N 7.061 128.185 121.223 -0.165 0.000 2.270 79 L HA 0.249 4.589 4.340 -0.000 0.000 0.286 79 L C 1.275 178.053 176.870 -0.154 0.000 1.059 79 L CA -0.100 54.626 54.840 -0.190 0.000 0.839 79 L CB 0.986 42.918 42.059 -0.212 0.000 1.221 79 L HN 0.619 nan 8.230 nan 0.000 0.431 80 V N -0.426 119.405 119.914 -0.137 0.000 2.490 80 V HA -0.033 4.087 4.120 -0.000 0.000 0.250 80 V C 0.980 177.017 176.094 -0.096 0.000 1.061 80 V CA 1.237 63.474 62.300 -0.104 0.000 1.064 80 V CB -0.041 31.731 31.823 -0.085 0.000 0.670 80 V HN 0.712 nan 8.190 nan 0.000 0.461 81 S N 0.518 116.152 115.700 -0.109 0.000 2.461 81 S HA 0.732 5.202 4.470 -0.000 0.000 0.216 81 S C -0.110 174.430 174.600 -0.100 0.000 1.201 81 S CA -0.131 58.015 58.200 -0.089 0.000 1.171 81 S CB 0.286 63.442 63.200 -0.073 0.000 1.169 81 S HN 1.186 nan 8.310 nan 0.000 0.456 82 A N 3.525 126.290 122.820 -0.092 0.000 2.567 82 A HA 0.499 4.819 4.320 -0.000 0.000 0.240 82 A C 0.790 178.336 177.584 -0.064 0.000 1.053 82 A CA 0.586 52.572 52.037 -0.085 0.000 0.755 82 A CB -0.237 18.724 19.000 -0.066 0.000 0.978 82 A HN 1.045 nan 8.150 nan 0.000 0.507 83 T N 0.612 115.130 114.554 -0.060 0.000 2.887 83 T HA 0.610 4.960 4.350 -0.000 0.000 0.288 83 T C -2.223 172.473 174.700 -0.008 0.000 1.021 83 T CA -1.882 60.197 62.100 -0.036 0.000 1.000 83 T CB 1.818 70.659 68.868 -0.045 0.000 1.034 83 T HN 0.225 nan 8.240 nan 0.000 0.467 84 P HA -0.212 nan 4.420 nan 0.000 0.217 84 P C 1.841 179.160 177.300 0.032 0.000 1.151 84 P CA 1.761 64.871 63.100 0.017 0.000 0.849 84 P CB -0.094 31.613 31.700 0.011 0.000 0.787 85 S N -1.280 114.435 115.700 0.025 0.000 2.469 85 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 85 S C 1.738 176.384 174.600 0.078 0.000 0.998 85 S CA 0.878 59.101 58.200 0.039 0.000 0.957 85 S CB -1.042 62.173 63.200 0.024 0.000 0.764 85 S HN 0.297 nan 8.310 nan 0.000 0.514 86 Q N 1.358 121.211 119.800 0.088 0.000 2.403 86 Q HA 0.216 4.556 4.340 -0.000 0.000 0.203 86 Q C -0.123 176.032 176.000 0.259 0.000 0.932 86 Q CA -0.055 55.868 55.803 0.200 0.000 0.945 86 Q CB 0.120 28.934 28.738 0.127 0.000 1.045 86 Q HN 0.473 nan 8.270 nan 0.000 0.511 87 S N 0.846 116.637 115.700 0.152 0.000 2.546 87 S HA 0.206 4.676 4.470 -0.000 0.000 0.290 87 S C -0.050 174.621 174.600 0.118 0.000 1.262 87 S CA -0.101 58.184 58.200 0.142 0.000 1.083 87 S CB 0.801 64.050 63.200 0.082 0.000 0.859 87 S HN 0.181 nan 8.310 nan 0.000 0.495 88 S N 1.610 117.381 115.700 0.119 0.000 2.671 88 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 88 S C -1.700 172.859 174.600 -0.068 0.000 1.166 88 S CA -0.713 57.455 58.200 -0.054 0.000 0.868 88 S CB 0.474 63.479 63.200 -0.325 0.000 1.190 88 S HN 0.430 nan 8.310 nan 0.000 0.494 89 V N 2.366 122.178 119.914 -0.170 0.000 2.448 89 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 89 V C -1.508 174.440 176.094 -0.244 0.000 1.025 89 V CA -0.387 61.848 62.300 -0.109 0.000 0.859 89 V CB 0.996 32.814 31.823 -0.009 0.000 0.988 89 V HN 0.759 nan 8.190 nan 0.000 0.431 90 Y N 3.884 124.169 120.300 -0.025 0.000 2.377 90 Y HA 0.712 5.262 4.550 -0.000 0.000 0.339 90 Y C -0.473 175.498 175.900 0.119 0.000 1.011 90 Y CA -0.745 57.462 58.100 0.178 0.000 1.093 90 Y CB 1.848 40.399 38.460 0.152 0.000 1.201 90 Y HN 0.510 nan 8.280 nan 0.000 0.455 91 F N 2.259 122.581 119.950 0.619 0.000 2.539 91 F HA 0.528 5.055 4.527 -0.000 0.000 0.318 91 F C -0.107 175.914 175.800 0.367 0.000 1.135 91 F CA -1.110 57.160 58.000 0.450 0.000 0.915 91 F CB 1.228 40.432 39.000 0.339 0.000 1.176 91 F HN 0.622 nan 8.300 nan 0.000 0.440 92 c N 1.674 120.281 118.600 0.012 0.000 2.349 92 c HA 1.016 5.586 4.570 -0.000 0.000 0.361 92 c C -0.222 173.872 174.090 0.008 0.000 1.189 92 c CA -0.499 55.571 56.329 -0.430 0.000 2.155 92 c CB 0.786 42.370 42.510 -1.543 0.000 2.336 92 c HN 1.101 nan 8.230 nan 0.000 0.540 93 A N 1.479 124.285 122.820 -0.024 0.000 2.549 93 A HA 0.857 5.177 4.320 -0.000 0.000 0.297 93 A C -0.302 177.336 177.584 0.091 0.000 1.061 93 A CA 0.133 52.126 52.037 -0.074 0.000 0.690 93 A CB 1.264 19.951 19.000 -0.521 0.000 1.287 93 A HN 2.059 nan 8.150 nan 0.000 0.402 94 S N 0.272 116.038 115.700 0.111 0.000 2.681 94 S HA 0.975 5.445 4.470 -0.000 0.000 0.299 94 S C 0.143 174.871 174.600 0.214 0.000 1.113 94 S CA -0.048 58.254 58.200 0.170 0.000 1.013 94 S CB 1.771 65.082 63.200 0.183 0.000 1.076 94 S HN 2.482 nan 8.310 nan 0.000 0.534 95 G N -0.974 107.849 108.800 0.038 0.000 2.349 95 G HA2 0.541 4.501 3.960 -0.000 0.000 0.294 95 G HA3 0.541 4.501 3.960 -0.000 0.000 0.294 95 G C -1.862 172.843 174.900 -0.324 0.000 1.380 95 G CA -0.041 44.868 45.100 -0.317 0.000 0.811 95 G HN 1.617 nan 8.290 nan 0.000 0.519 96 V N -0.334 119.407 119.914 -0.288 0.000 3.000 96 V HA 0.712 4.832 4.120 -0.000 0.000 0.300 96 V C 0.987 177.050 176.094 -0.051 0.000 1.251 96 V CA 1.304 63.542 62.300 -0.102 0.000 0.972 96 V CB 1.409 33.184 31.823 -0.080 0.000 1.065 96 V HN 2.948 nan 8.190 nan 0.000 0.431 97 G N 5.066 113.870 108.800 0.006 0.000 2.634 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.309 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.309 97 G C 1.018 175.920 174.900 0.004 0.000 1.265 97 G CA 0.446 45.551 45.100 0.008 0.000 0.998 97 G HN 2.253 nan 8.290 nan 0.000 0.551 98 G N -0.298 108.492 108.800 -0.017 0.000 2.985 98 G HA2 0.408 4.368 3.960 -0.000 0.000 0.209 98 G HA3 0.408 4.368 3.960 -0.000 0.000 0.209 98 G C 0.727 175.591 174.900 -0.059 0.000 1.165 98 G CA 1.357 46.437 45.100 -0.034 0.000 0.776 98 G HN 0.897 nan 8.290 nan 0.000 0.541 99 T N 1.151 115.664 114.554 -0.068 0.000 2.884 99 T HA 0.503 4.853 4.350 -0.000 0.000 0.298 99 T C -0.288 174.336 174.700 -0.125 0.000 0.998 99 T CA 0.319 62.371 62.100 -0.080 0.000 1.124 99 T CB 1.379 70.196 68.868 -0.086 0.000 0.931 99 T HN -0.042 nan 8.240 nan 0.000 0.531 100 L N 3.095 124.257 121.223 -0.101 0.000 2.410 100 L HA 0.570 4.910 4.340 -0.000 0.000 0.270 100 L C -1.056 175.773 176.870 -0.069 0.000 0.983 100 L CA -1.035 53.686 54.840 -0.200 0.000 0.822 100 L CB 1.577 43.434 42.059 -0.336 0.000 1.285 100 L HN 0.606 nan 8.230 nan 0.000 0.409 109 G N 0.315 109.372 108.800 0.428 0.000 2.616 109 G HA2 0.468 4.428 3.960 -0.000 0.000 0.268 109 G HA3 0.468 4.428 3.960 -0.000 0.000 0.268 109 G C 0.625 175.766 174.900 0.402 0.000 1.213 109 G CA -0.091 45.211 45.100 0.336 0.000 0.926 109 G HN 1.012 nan 8.290 nan 0.000 0.523 110 A N -1.105 121.876 122.820 0.268 0.000 2.206 110 A HA 0.539 4.859 4.320 -0.000 0.000 0.211 110 A C 1.431 179.099 177.584 0.140 0.000 1.158 110 A CA 1.355 53.537 52.037 0.241 0.000 0.761 110 A CB -0.894 18.196 19.000 0.150 0.000 0.801 110 A HN 2.542 nan 8.150 nan 0.000 0.473 111 G N -2.324 106.423 108.800 -0.088 0.000 2.675 111 G HA2 0.110 4.069 3.960 -0.000 0.000 0.686 111 G HA3 0.110 4.069 3.960 -0.000 0.000 0.686 111 G C -0.514 174.246 174.900 -0.234 0.000 1.215 111 G CA -0.355 44.327 45.100 -0.697 0.000 0.777 111 G HN 0.641 nan 8.290 nan 0.000 0.638 112 T N 2.128 116.578 114.554 -0.174 0.000 2.847 112 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 112 T C 0.456 175.181 174.700 0.042 0.000 0.998 112 T CA -0.688 61.423 62.100 0.017 0.000 0.967 112 T CB 0.921 69.870 68.868 0.135 0.000 0.954 112 T HN 0.673 nan 8.240 nan 0.000 0.441 113 R N 2.241 122.758 120.500 0.029 0.000 2.316 113 R HA 0.464 4.804 4.340 -0.000 0.000 0.314 113 R C -0.641 175.715 176.300 0.094 0.000 1.069 113 R CA -0.687 55.447 56.100 0.058 0.000 0.959 113 R CB 0.467 30.789 30.300 0.036 0.000 0.987 113 R HN 0.319 nan 8.270 nan 0.000 0.446 114 L N 2.007 123.322 121.223 0.154 0.000 2.325 114 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 114 L C -0.749 176.190 176.870 0.115 0.000 1.004 114 L CA 0.048 54.974 54.840 0.143 0.000 0.823 114 L CB 2.092 44.283 42.059 0.220 0.000 1.236 114 L HN 0.494 nan 8.230 nan 0.000 0.415 115 S N 4.565 120.306 115.700 0.068 0.000 2.566 115 S HA 0.681 5.151 4.470 -0.000 0.000 0.324 115 S C -0.973 173.649 174.600 0.037 0.000 1.081 115 S CA -0.551 57.680 58.200 0.052 0.000 1.105 115 S CB 0.801 64.023 63.200 0.037 0.000 0.981 115 S HN 0.447 nan 8.310 nan 0.000 0.464 116 V N 7.381 127.319 119.914 0.039 0.000 2.350 116 V HA 0.438 4.558 4.120 -0.000 0.000 0.276 116 V C 0.243 176.346 176.094 0.014 0.000 1.028 116 V CA -0.518 61.794 62.300 0.020 0.000 0.860 116 V CB 0.766 32.600 31.823 0.018 0.000 0.990 116 V HN 0.805 nan 8.190 nan 0.000 0.453 117 L N 0.000 121.227 121.223 0.006 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.843 54.840 0.005 0.000 0.813 117 L CB 0.000 42.061 42.059 0.004 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502