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 2ppn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.320 3.960 0.600 0.000 0.244 1 G C 0.000 174.577 174.900 -0.538 0.000 0.946 1 G CA 0.000 44.422 45.100 -1.131 0.000 0.502 2 V N 1.402 121.172 119.914 -0.239 0.000 2.760 2 V HA 0.755 5.235 4.120 0.600 0.000 0.309 2 V C -1.783 174.310 176.094 -0.002 0.000 1.077 2 V CA -0.569 61.733 62.300 0.004 0.000 0.910 2 V CB 1.916 33.825 31.823 0.142 0.000 1.008 2 V HN 0.312 nan 8.190 nan 0.000 0.424 3 Q N 4.373 124.184 119.800 0.019 0.000 2.333 3 Q HA 0.685 5.385 4.340 0.600 0.000 0.267 3 Q C -1.343 174.679 176.000 0.035 0.000 1.012 3 Q CA -0.680 55.135 55.803 0.019 0.000 0.824 3 Q CB 2.700 31.445 28.738 0.011 0.000 1.290 3 Q HN 0.639 nan 8.270 nan 0.000 0.449 4 V N 2.703 122.636 119.914 0.032 0.000 2.435 4 V HA 0.368 4.848 4.120 0.600 0.000 0.290 4 V C -0.304 175.809 176.094 0.032 0.000 1.030 4 V CA -0.574 61.747 62.300 0.034 0.000 0.881 4 V CB 1.562 33.407 31.823 0.037 0.000 0.983 4 V HN 0.712 nan 8.190 nan 0.000 0.445 5 E N 2.389 122.608 120.200 0.032 0.000 2.265 5 E HA 0.301 5.011 4.350 0.600 0.000 0.262 5 E C -0.800 175.816 176.600 0.028 0.000 0.889 5 E CA -0.555 55.862 56.400 0.029 0.000 0.789 5 E CB 2.165 31.881 29.700 0.027 0.000 1.221 5 E HN 0.571 nan 8.360 nan 0.000 0.414 6 T N 3.361 117.931 114.554 0.027 0.000 2.888 6 T HA 0.164 4.874 4.350 0.600 0.000 0.301 6 T C 1.611 176.323 174.700 0.020 0.000 1.001 6 T CA 0.250 62.365 62.100 0.025 0.000 1.147 6 T CB 0.451 69.335 68.868 0.027 0.000 0.931 6 T HN 0.382 nan 8.240 nan 0.000 0.541 7 I N 1.429 122.010 120.570 0.018 0.000 2.556 7 I HA 0.098 4.628 4.170 0.600 0.000 0.251 7 I C 1.272 177.396 176.117 0.011 0.000 1.105 7 I CA 0.441 61.750 61.300 0.015 0.000 1.436 7 I CB 0.301 38.311 38.000 0.016 0.000 1.139 7 I HN 0.446 nan 8.210 nan 0.000 0.438 8 S N 1.066 116.772 115.700 0.010 0.000 2.619 8 S HA 0.419 5.249 4.470 0.600 0.000 0.280 8 S C -2.668 171.934 174.600 0.003 0.000 1.150 8 S CA -1.465 56.739 58.200 0.006 0.000 0.978 8 S CB 1.589 64.792 63.200 0.005 0.000 1.041 8 S HN -0.154 nan 8.310 nan 0.000 0.485 9 P HA 0.271 nan 4.420 nan 0.000 0.271 9 P C 0.408 177.696 177.300 -0.020 0.000 1.218 9 P CA -0.034 63.064 63.100 -0.003 0.000 0.780 9 P CB 0.511 32.212 31.700 0.001 0.000 0.901 10 G N 1.814 110.590 108.800 -0.040 0.000 2.531 10 G HA2 0.111 4.431 3.960 0.600 0.000 0.253 10 G HA3 0.111 4.431 3.960 0.600 0.000 0.253 10 G C 0.595 175.446 174.900 -0.082 0.000 1.439 10 G CA -0.145 44.909 45.100 -0.076 0.000 1.056 10 G HN 0.518 nan 8.290 nan 0.000 0.555 11 D N -1.889 118.436 120.400 -0.124 0.000 2.347 11 D HA 0.117 5.117 4.640 0.600 0.000 0.215 11 D C 1.718 177.959 176.300 -0.097 0.000 0.976 11 D CA 1.036 54.975 54.000 -0.100 0.000 0.884 11 D CB -0.464 40.275 40.800 -0.100 0.000 0.915 11 D HN 1.139 nan 8.370 nan 0.000 0.526 12 G N 0.676 109.385 108.800 -0.152 0.000 2.166 12 G HA2 -0.381 3.939 3.960 0.600 0.000 0.260 12 G HA3 -0.381 3.939 3.960 0.600 0.000 0.260 12 G C 1.139 176.059 174.900 0.033 0.000 0.986 12 G CA 0.618 45.694 45.100 -0.041 0.000 0.683 12 G HN 0.507 nan 8.290 nan 0.000 0.527 13 R N -1.661 118.748 120.500 -0.153 0.000 2.650 13 R HA 0.136 4.836 4.340 0.600 0.000 0.212 13 R C 0.050 176.315 176.300 -0.057 0.000 0.904 13 R CA 0.641 56.758 56.100 0.027 0.000 1.021 13 R CB 0.555 30.863 30.300 0.013 0.000 1.519 13 R HN 0.244 nan 8.270 nan 0.000 0.639 14 T N 2.210 116.574 114.554 -0.318 0.000 2.853 14 T HA 0.439 5.148 4.350 0.600 0.000 0.317 14 T C -0.868 173.613 174.700 -0.365 0.000 1.059 14 T CA -0.116 61.863 62.100 -0.202 0.000 0.954 14 T CB 0.138 68.916 68.868 -0.149 0.000 0.994 14 T HN -0.105 nan 8.240 nan 0.000 0.479 15 F N 3.330 123.273 119.950 -0.012 0.000 2.492 15 F HA 0.498 5.382 4.527 0.594 0.000 0.327 15 F C -2.086 173.704 175.800 -0.018 0.000 1.079 15 F CA -2.956 55.037 58.000 -0.012 0.000 0.967 15 F CB 1.054 40.052 39.000 -0.005 0.000 1.169 15 F HN 0.264 nan 8.300 nan 0.000 0.472 16 P HA 0.124 nan 4.420 nan 0.000 0.269 16 P C -1.157 176.184 177.300 0.067 0.000 1.209 16 P CA -0.306 62.829 63.100 0.059 0.000 0.776 16 P CB 0.562 32.278 31.700 0.026 0.000 0.876 17 K N 2.040 122.458 120.400 0.030 0.000 2.156 17 K HA 0.391 5.071 4.320 0.600 0.000 0.250 17 K C 0.255 176.861 176.600 0.009 0.000 0.955 17 K CA -0.936 55.364 56.287 0.023 0.000 0.855 17 K CB 1.034 33.544 32.500 0.015 0.000 1.101 17 K HN 0.266 nan 8.250 nan 0.000 0.434 18 R N 0.617 121.124 120.500 0.013 0.000 2.537 18 R HA -0.058 4.642 4.340 0.600 0.000 0.281 18 R C 0.985 177.284 176.300 -0.002 0.000 0.988 18 R CA 1.473 57.579 56.100 0.011 0.000 1.077 18 R CB -0.120 30.186 30.300 0.011 0.000 0.932 18 R HN 1.081 nan 8.270 nan 0.000 0.409 19 G N 2.236 111.032 108.800 -0.006 0.000 2.217 19 G HA2 -0.281 4.039 3.960 0.600 0.000 0.246 19 G HA3 -0.281 4.039 3.960 0.600 0.000 0.246 19 G C 0.164 175.040 174.900 -0.040 0.000 0.990 19 G CA -0.020 45.070 45.100 -0.017 0.000 0.627 19 G HN 0.573 nan 8.290 nan 0.000 0.522 20 Q N 0.752 120.521 119.800 -0.052 0.000 2.354 20 Q HA 0.479 5.179 4.340 0.600 0.000 0.244 20 Q C -0.193 175.721 176.000 -0.142 0.000 0.969 20 Q CA 0.356 56.110 55.803 -0.081 0.000 0.885 20 Q CB 0.712 29.406 28.738 -0.074 0.000 1.241 20 Q HN 0.200 nan 8.270 nan 0.000 0.461 21 T N 1.808 116.268 114.554 -0.157 0.000 2.729 21 T HA 0.180 4.890 4.350 0.600 0.000 0.296 21 T C -0.382 174.143 174.700 -0.291 0.000 0.928 21 T CA -0.430 61.532 62.100 -0.231 0.000 1.045 21 T CB -0.011 68.757 68.868 -0.166 0.000 0.902 21 T HN 0.537 nan 8.240 nan 0.000 0.500 22 C N 4.563 123.553 119.300 -0.516 0.000 2.415 22 C HA 0.474 5.294 4.460 0.600 0.000 0.369 22 C C 0.604 175.394 174.990 -0.334 0.000 1.279 22 C CA -0.970 57.750 59.018 -0.497 0.000 1.886 22 C CB -0.611 26.634 27.740 -0.825 0.000 2.468 22 C HN 0.623 nan 8.230 nan 0.000 0.553 23 V N 5.683 125.502 119.914 -0.158 0.000 2.347 23 V HA 0.600 5.080 4.120 0.600 0.000 0.280 23 V C 0.126 176.232 176.094 0.019 0.000 1.021 23 V CA -0.175 62.085 62.300 -0.066 0.000 0.847 23 V CB 1.076 32.853 31.823 -0.076 0.000 0.990 23 V HN 0.791 nan 8.190 nan 0.000 0.444 24 V N 1.623 121.625 119.914 0.146 0.000 3.001 24 V HA 0.690 5.170 4.120 0.600 0.000 0.314 24 V C -0.863 175.372 176.094 0.234 0.000 1.099 24 V CA -0.713 61.719 62.300 0.220 0.000 0.989 24 V CB 2.385 34.407 31.823 0.331 0.000 1.040 24 V HN 0.760 nan 8.190 nan 0.000 0.434 25 H N 2.315 121.533 119.070 0.246 0.000 2.472 25 H HA 0.724 5.630 4.556 0.584 0.000 0.338 25 H C -1.213 174.286 175.328 0.285 0.000 1.133 25 H CA 0.042 56.228 56.048 0.231 0.000 1.216 25 H CB 1.756 31.583 29.762 0.108 0.000 1.497 25 H HN 0.940 nan 8.280 nan 0.000 0.500 26 Y N -0.622 119.878 120.300 0.334 0.000 2.597 26 Y HA 0.491 5.554 4.550 0.855 0.000 0.340 26 Y C -1.040 174.973 175.900 0.188 0.000 1.097 26 Y CA -0.921 57.329 58.100 0.250 0.000 1.037 26 Y CB 1.617 40.295 38.460 0.363 0.000 1.305 26 Y HN 0.464 nan 8.280 nan 0.000 0.463 27 T N 1.445 116.109 114.554 0.183 0.000 2.861 27 T HA 0.715 5.425 4.350 0.600 0.000 0.287 27 T C -0.596 174.151 174.700 0.078 0.000 1.003 27 T CA -0.228 61.873 62.100 0.002 0.000 0.977 27 T CB 0.905 69.718 68.868 -0.092 0.000 0.996 27 T HN 1.260 nan 8.240 nan 0.000 0.448 28 G N 4.762 113.405 108.800 -0.262 0.000 2.416 28 G HA2 0.665 4.985 3.960 0.600 0.000 0.324 28 G HA3 0.665 4.985 3.960 0.600 0.000 0.324 28 G C -0.441 173.803 174.900 -1.093 0.000 1.194 28 G CA -0.799 43.672 45.100 -1.048 0.000 0.922 28 G HN 0.893 nan 8.290 nan 0.000 0.467 29 M N 2.009 121.271 119.600 -0.564 0.000 2.619 29 M HA 0.636 5.476 4.480 0.600 0.000 0.297 29 M C -1.088 175.328 176.300 0.194 0.000 1.229 29 M CA -0.953 54.275 55.300 -0.120 0.000 0.860 29 M CB 1.756 34.312 32.600 -0.074 0.000 1.741 29 M HN 0.208 nan 8.290 nan 0.000 0.462 30 L N 1.145 122.519 121.223 0.251 0.000 2.476 30 L HA 0.185 4.885 4.340 0.600 0.000 0.255 30 L C 1.509 178.426 176.870 0.078 0.000 1.218 30 L CA 0.043 54.967 54.840 0.139 0.000 0.819 30 L CB 0.283 42.390 42.059 0.080 0.000 1.119 30 L HN 0.937 nan 8.230 nan 0.000 0.485 31 E N 0.560 120.798 120.200 0.063 0.000 2.219 31 E HA -0.262 4.448 4.350 0.600 0.000 0.198 31 E C 1.073 177.693 176.600 0.033 0.000 0.998 31 E CA 1.598 58.026 56.400 0.047 0.000 0.818 31 E CB 0.114 29.841 29.700 0.045 0.000 0.741 31 E HN 0.750 nan 8.360 nan 0.000 0.477 32 D N -1.490 118.929 120.400 0.031 0.000 2.352 32 D HA 0.005 5.005 4.640 0.600 0.000 0.232 32 D C 1.285 177.595 176.300 0.017 0.000 1.055 32 D CA 0.821 54.834 54.000 0.021 0.000 0.891 32 D CB -0.043 40.767 40.800 0.016 0.000 0.897 32 D HN 0.287 nan 8.370 nan 0.000 0.529 33 G N -0.050 108.761 108.800 0.019 0.000 2.205 33 G HA2 -0.291 4.028 3.960 0.600 0.000 0.261 33 G HA3 -0.291 4.028 3.960 0.600 0.000 0.261 33 G C 0.194 175.094 174.900 0.000 0.000 0.980 33 G CA 0.117 45.221 45.100 0.006 0.000 0.632 33 G HN 0.351 nan 8.290 nan 0.000 0.533 34 K N 1.560 121.970 120.400 0.017 0.000 2.349 34 K HA 0.285 4.965 4.320 0.600 0.000 0.288 34 K C 0.679 177.296 176.600 0.028 0.000 1.058 34 K CA -0.085 56.213 56.287 0.018 0.000 0.953 34 K CB 0.913 33.431 32.500 0.030 0.000 0.997 34 K HN 0.402 nan 8.250 nan 0.000 0.477 35 K N 2.580 122.961 120.400 -0.032 0.000 2.412 35 K HA 0.033 4.713 4.320 0.600 0.000 0.281 35 K C 0.940 177.512 176.600 -0.047 0.000 1.027 35 K CA 0.055 56.267 56.287 -0.124 0.000 0.989 35 K CB 0.219 32.637 32.500 -0.136 0.000 0.935 35 K HN 0.515 nan 8.250 nan 0.000 0.475 36 F N -0.900 119.016 119.950 -0.057 0.000 2.727 36 F HA 0.355 5.240 4.527 0.597 0.000 0.302 36 F C -0.092 175.700 175.800 -0.013 0.000 1.107 36 F CA -0.639 57.333 58.000 -0.047 0.000 1.277 36 F CB 0.696 39.657 39.000 -0.065 0.000 1.079 36 F HN 0.330 nan 8.300 nan 0.000 0.594 37 D N 0.032 120.162 120.400 -0.450 0.000 2.769 37 D HA 0.440 5.440 4.640 0.600 0.000 0.219 37 D C -1.628 174.516 176.300 -0.260 0.000 1.245 37 D CA -0.185 53.707 54.000 -0.181 0.000 0.801 37 D CB 2.239 43.073 40.800 0.056 0.000 1.598 37 D HN 0.045 nan 8.370 nan 0.000 0.485 38 S N 1.142 116.674 115.700 -0.280 0.000 2.584 38 S HA 0.374 5.204 4.470 0.600 0.000 0.280 38 S C 0.695 175.031 174.600 -0.439 0.000 1.162 38 S CA 0.122 58.044 58.200 -0.464 0.000 0.951 38 S CB 0.908 63.947 63.200 -0.269 0.000 1.108 38 S HN 0.501 nan 8.310 nan 0.000 0.464 39 S N 4.648 119.945 115.700 -0.672 0.000 2.428 39 S HA -0.030 4.800 4.470 0.600 0.000 0.230 39 S C 1.649 176.267 174.600 0.030 0.000 1.014 39 S CA 0.300 58.409 58.200 -0.152 0.000 0.957 39 S CB -0.309 62.952 63.200 0.101 0.000 0.784 39 S HN 0.759 nan 8.310 nan 0.000 0.499 40 R N 1.317 121.743 120.500 -0.123 0.000 2.075 40 R HA -0.018 4.682 4.340 0.600 0.000 0.232 40 R C 1.631 177.859 176.300 -0.119 0.000 1.126 40 R CA 1.473 57.434 56.100 -0.231 0.000 0.963 40 R CB -0.517 29.598 30.300 -0.308 0.000 0.858 40 R HN 0.418 nan 8.270 nan 0.000 0.435 41 D N 0.456 120.790 120.400 -0.109 0.000 2.182 41 D HA -0.133 4.867 4.640 0.600 0.000 0.201 41 D C 1.776 178.059 176.300 -0.029 0.000 0.986 41 D CA 1.146 55.105 54.000 -0.069 0.000 0.847 41 D CB -0.097 40.659 40.800 -0.073 0.000 0.942 41 D HN 0.193 nan 8.370 nan 0.000 0.467 42 R N 0.075 120.570 120.500 -0.008 0.000 2.236 42 R HA 0.052 4.752 4.340 0.600 0.000 0.208 42 R C 0.165 176.501 176.300 0.059 0.000 1.036 42 R CA 0.201 56.321 56.100 0.033 0.000 1.001 42 R CB 0.018 30.354 30.300 0.060 0.000 0.896 42 R HN 0.065 nan 8.270 nan 0.000 0.464 43 N N 0.560 119.302 118.700 0.069 0.000 2.776 43 N HA -0.183 4.917 4.740 0.600 0.000 0.250 43 N C -0.581 175.036 175.510 0.178 0.000 1.112 43 N CA 1.142 54.249 53.050 0.096 0.000 0.733 43 N CB -0.856 37.661 38.487 0.050 0.000 1.097 43 N HN 0.329 nan 8.380 nan 0.000 0.558 44 K N 0.401 120.950 120.400 0.248 0.000 2.581 44 K HA 0.387 5.067 4.320 0.600 0.000 0.249 44 K C -2.944 173.716 176.600 0.101 0.000 0.966 44 K CA -1.433 54.951 56.287 0.162 0.000 0.811 44 K CB 2.204 34.774 32.500 0.117 0.000 1.223 44 K HN -0.318 nan 8.250 nan 0.000 0.438 45 P HA -0.010 nan 4.420 nan 0.000 0.268 45 P C -1.164 176.191 177.300 0.091 0.000 1.208 45 P CA -0.015 62.904 63.100 -0.302 0.000 0.777 45 P CB 0.270 31.782 31.700 -0.313 0.000 0.875 46 F N 2.382 122.392 119.950 0.100 0.000 2.450 46 F HA 0.446 5.368 4.527 0.658 0.000 0.332 46 F C -0.038 175.899 175.800 0.228 0.000 1.093 46 F CA -0.548 57.601 58.000 0.247 0.000 1.003 46 F CB 1.289 40.599 39.000 0.516 0.000 1.151 46 F HN 0.064 nan 8.300 nan 0.000 0.474 47 K N 6.796 126.824 120.400 -0.621 0.000 2.324 47 K HA 0.517 5.197 4.320 0.600 0.000 0.253 47 K C -1.587 174.671 176.600 -0.569 0.000 0.932 47 K CA -0.727 55.296 56.287 -0.440 0.000 0.799 47 K CB 2.447 34.788 32.500 -0.265 0.000 1.154 47 K HN 0.631 nan 8.250 nan 0.000 0.425 48 F N -0.898 118.844 119.950 -0.346 0.000 2.645 48 F HA 0.515 5.429 4.527 0.644 0.000 0.310 48 F C -0.934 174.820 175.800 -0.077 0.000 1.102 48 F CA -1.416 56.463 58.000 -0.203 0.000 0.952 48 F CB 1.448 40.419 39.000 -0.048 0.000 1.326 48 F HN 0.348 nan 8.300 nan 0.000 0.456 49 M N 4.466 124.085 119.600 0.032 0.000 2.084 49 M HA 0.430 5.269 4.480 0.600 0.000 0.351 49 M C -1.289 175.066 176.300 0.092 0.000 1.240 49 M CA -1.122 54.156 55.300 -0.036 0.000 1.083 49 M CB 1.095 33.692 32.600 -0.004 0.000 1.593 49 M HN 0.835 nan 8.290 nan 0.000 0.463 50 L N 6.861 128.077 121.223 -0.012 0.000 2.477 50 L HA 0.380 5.080 4.340 0.600 0.000 0.272 50 L C 0.849 177.775 176.870 0.093 0.000 1.157 50 L CA 1.767 56.684 54.840 0.127 0.000 0.889 50 L CB 0.450 42.539 42.059 0.049 0.000 1.158 50 L HN 0.998 nan 8.230 nan 0.000 0.473 51 G N 3.353 112.222 108.800 0.115 0.000 2.232 51 G HA2 -0.309 4.011 3.960 0.600 0.000 0.226 51 G HA3 -0.309 4.011 3.960 0.600 0.000 0.226 51 G C 1.100 176.027 174.900 0.045 0.000 0.996 51 G CA 0.345 45.480 45.100 0.059 0.000 0.626 51 G HN 0.706 nan 8.290 nan 0.000 0.509 52 K N 0.844 121.283 120.400 0.065 0.000 2.365 52 K HA 0.112 4.791 4.320 0.600 0.000 0.199 52 K C 1.238 177.853 176.600 0.024 0.000 1.045 52 K CA 1.126 57.438 56.287 0.042 0.000 0.962 52 K CB -0.224 32.307 32.500 0.051 0.000 0.759 52 K HN 0.464 nan 8.250 nan 0.000 0.469 53 Q N -0.077 119.737 119.800 0.024 0.000 2.475 53 Q HA -0.205 4.495 4.340 0.600 0.000 0.280 53 Q C 0.017 175.993 176.000 -0.041 0.000 1.234 53 Q CA 1.056 56.844 55.803 -0.025 0.000 0.873 53 Q CB -1.414 27.299 28.738 -0.042 0.000 1.256 53 Q HN 0.683 nan 8.270 nan 0.000 0.475 54 E N -1.042 119.150 120.200 -0.014 0.000 2.479 54 E HA 0.170 4.880 4.350 0.600 0.000 0.193 54 E C 0.670 177.206 176.600 -0.106 0.000 1.049 54 E CA 0.638 57.023 56.400 -0.024 0.000 0.870 54 E CB 0.574 30.294 29.700 0.034 0.000 0.944 54 E HN 0.305 nan 8.360 nan 0.000 0.492 55 V N -0.761 119.024 119.914 -0.216 0.000 3.126 55 V HA 0.512 4.992 4.120 0.600 0.000 0.314 55 V C 0.400 176.258 176.094 -0.393 0.000 1.138 55 V CA -1.525 60.499 62.300 -0.460 0.000 1.034 55 V CB 1.506 32.851 31.823 -0.796 0.000 1.075 55 V HN 0.215 nan 8.190 nan 0.000 0.442 56 I N -0.981 119.277 120.570 -0.520 0.000 2.993 56 I HA 0.344 4.874 4.170 0.600 0.000 0.286 56 I C 1.696 177.677 176.117 -0.225 0.000 1.215 56 I CA -0.190 60.871 61.300 -0.398 0.000 1.393 56 I CB 0.315 38.013 38.000 -0.503 0.000 1.371 56 I HN 0.883 nan 8.210 nan 0.000 0.602 57 R N 2.996 123.369 120.500 -0.212 0.000 2.105 57 R HA -0.110 4.590 4.340 0.600 0.000 0.239 57 R C 2.035 178.278 176.300 -0.094 0.000 1.135 57 R CA 1.878 57.841 56.100 -0.228 0.000 0.967 57 R CB -0.722 29.304 30.300 -0.457 0.000 0.861 57 R HN 1.024 nan 8.270 nan 0.000 0.442 58 G N -0.630 108.215 108.800 0.075 0.000 2.471 58 G HA2 -0.224 4.096 3.960 0.600 0.000 0.219 58 G HA3 -0.224 4.096 3.960 0.600 0.000 0.219 58 G C 0.633 175.639 174.900 0.176 0.000 1.125 58 G CA 0.307 45.555 45.100 0.247 0.000 0.775 58 G HN 0.361 nan 8.290 nan 0.000 0.548 59 W N 1.006 122.183 121.300 -0.205 0.000 2.379 59 W HA 0.126 4.022 4.660 -1.274 0.000 0.307 59 W C 2.588 179.033 176.519 -0.124 0.000 1.200 59 W CA 1.010 58.193 57.345 -0.270 0.000 1.297 59 W CB -0.194 28.938 29.460 -0.547 0.000 1.140 59 W HN 0.285 nan 8.180 nan 0.000 0.507 60 E N -0.268 120.003 120.200 0.118 0.000 2.152 60 E HA -0.157 4.553 4.350 0.600 0.000 0.192 60 E C 1.762 178.433 176.600 0.118 0.000 0.983 60 E CA 1.119 57.609 56.400 0.152 0.000 0.818 60 E CB -0.140 29.612 29.700 0.087 0.000 0.758 60 E HN 0.458 nan 8.360 nan 0.000 0.467 61 E N -0.002 120.249 120.200 0.085 0.000 2.170 61 E HA -0.048 4.662 4.350 0.600 0.000 0.191 61 E C 2.123 178.782 176.600 0.099 0.000 0.981 61 E CA 0.656 57.114 56.400 0.097 0.000 0.830 61 E CB 0.062 29.845 29.700 0.138 0.000 0.775 61 E HN 0.224 nan 8.360 nan 0.000 0.470 62 G N 1.182 110.031 108.800 0.083 0.000 2.395 62 G HA2 -0.163 4.156 3.960 0.600 0.000 0.214 62 G HA3 -0.163 4.156 3.960 0.600 0.000 0.214 62 G C 1.749 176.664 174.900 0.026 0.000 1.177 62 G CA 0.311 45.434 45.100 0.038 0.000 0.794 62 G HN 0.080 nan 8.290 nan 0.000 0.532 63 V N 1.766 121.693 119.914 0.021 0.000 2.515 63 V HA -0.090 4.390 4.120 0.600 0.000 0.250 63 V C 3.276 179.440 176.094 0.118 0.000 1.058 63 V CA 1.712 64.050 62.300 0.063 0.000 1.064 63 V CB -0.706 31.215 31.823 0.164 0.000 0.675 63 V HN 0.445 nan 8.190 nan 0.000 0.461 64 A N -0.666 122.233 122.820 0.131 0.000 2.024 64 A HA -0.261 4.419 4.320 0.600 0.000 0.220 64 A C 2.104 179.781 177.584 0.154 0.000 1.164 64 A CA 1.605 53.720 52.037 0.129 0.000 0.643 64 A CB -0.398 18.660 19.000 0.097 0.000 0.806 64 A HN 0.649 nan 8.150 nan 0.000 0.451 65 Q N -1.109 118.773 119.800 0.135 0.000 2.403 65 Q HA 0.222 4.922 4.340 0.600 0.000 0.203 65 Q C 0.007 176.197 176.000 0.316 0.000 0.932 65 Q CA -0.018 55.875 55.803 0.149 0.000 0.945 65 Q CB 0.081 28.868 28.738 0.082 0.000 1.045 65 Q HN 0.661 nan 8.270 nan 0.000 0.511 66 M N 0.473 120.239 119.600 0.276 0.000 2.367 66 M HA 0.221 5.061 4.480 0.600 0.000 0.339 66 M C 0.007 176.317 176.300 0.017 0.000 1.177 66 M CA -0.520 54.880 55.300 0.167 0.000 1.068 66 M CB 1.804 34.433 32.600 0.049 0.000 1.602 66 M HN -0.078 nan 8.290 nan 0.000 0.457 67 S N 0.817 116.335 115.700 -0.303 0.000 2.690 67 S HA 0.615 5.444 4.470 0.600 0.000 0.291 67 S C -0.257 174.161 174.600 -0.302 0.000 1.138 67 S CA -1.079 56.726 58.200 -0.659 0.000 1.013 67 S CB 1.229 63.828 63.200 -1.002 0.000 1.053 67 S HN 0.465 nan 8.310 nan 0.000 0.539 68 V N 2.122 121.875 119.914 -0.270 0.000 2.617 68 V HA 0.421 4.901 4.120 0.600 0.000 0.304 68 V C 1.669 177.691 176.094 -0.119 0.000 1.040 68 V CA 1.579 63.788 62.300 -0.151 0.000 1.149 68 V CB -0.297 31.451 31.823 -0.125 0.000 0.914 68 V HN 1.536 nan 8.190 nan 0.000 0.487 69 G N 3.310 112.067 108.800 -0.073 0.000 2.195 69 G HA2 -0.257 4.063 3.960 0.600 0.000 0.246 69 G HA3 -0.257 4.063 3.960 0.600 0.000 0.246 69 G C 0.292 175.170 174.900 -0.036 0.000 0.984 69 G CA 0.357 45.429 45.100 -0.046 0.000 0.633 69 G HN 0.755 nan 8.290 nan 0.000 0.525 70 Q N 0.346 120.116 119.800 -0.050 0.000 2.327 70 Q HA 0.579 5.279 4.340 0.600 0.000 0.254 70 Q C 0.283 176.279 176.000 -0.006 0.000 0.952 70 Q CA -0.538 55.247 55.803 -0.030 0.000 0.884 70 Q CB 0.482 29.197 28.738 -0.037 0.000 1.224 70 Q HN 0.442 nan 8.270 nan 0.000 0.422 71 R N 1.693 122.196 120.500 0.005 0.000 2.494 71 R HA 0.750 5.450 4.340 0.600 0.000 0.305 71 R C -1.841 174.469 176.300 0.016 0.000 0.959 71 R CA -0.214 55.895 56.100 0.016 0.000 0.864 71 R CB 1.565 31.878 30.300 0.021 0.000 1.159 71 R HN 0.663 nan 8.270 nan 0.000 0.446 72 A N 3.531 126.361 122.820 0.016 0.000 2.572 72 A HA 0.387 5.067 4.320 0.600 0.000 0.295 72 A C -1.618 175.982 177.584 0.027 0.000 1.072 72 A CA -0.865 51.184 52.037 0.019 0.000 0.691 72 A CB 1.661 20.669 19.000 0.014 0.000 1.291 72 A HN 0.682 nan 8.150 nan 0.000 0.404 73 K N 1.272 121.694 120.400 0.036 0.000 2.248 73 K HA 0.556 5.236 4.320 0.600 0.000 0.281 73 K C -1.561 175.075 176.600 0.060 0.000 1.054 73 K CA -0.486 55.834 56.287 0.054 0.000 0.903 73 K CB 0.387 32.915 32.500 0.047 0.000 1.077 73 K HN 0.446 nan 8.250 nan 0.000 0.474 74 L N 4.013 125.291 121.223 0.092 0.000 2.280 74 L HA 0.283 4.983 4.340 0.600 0.000 0.287 74 L C -0.285 176.688 176.870 0.171 0.000 1.023 74 L CA -0.093 54.807 54.840 0.100 0.000 0.819 74 L CB 1.594 43.683 42.059 0.050 0.000 1.212 74 L HN 0.590 nan 8.230 nan 0.000 0.420 75 T N 5.197 119.826 114.554 0.124 0.000 2.738 75 T HA 0.605 5.314 4.350 0.600 0.000 0.298 75 T C 0.162 174.941 174.700 0.131 0.000 0.962 75 T CA -0.067 62.110 62.100 0.127 0.000 0.972 75 T CB 0.199 69.112 68.868 0.077 0.000 0.928 75 T HN 0.245 nan 8.240 nan 0.000 0.474 76 I N 2.696 123.381 120.570 0.192 0.000 2.389 76 I HA 0.318 4.848 4.170 0.600 0.000 0.288 76 I C 0.766 176.975 176.117 0.154 0.000 0.999 76 I CA -0.780 60.638 61.300 0.197 0.000 1.129 76 I CB 1.723 39.913 38.000 0.317 0.000 1.288 76 I HN 0.517 nan 8.210 nan 0.000 0.444 77 S N 8.143 123.886 115.700 0.073 0.000 2.584 77 S HA 0.227 5.057 4.470 0.600 0.000 0.270 77 S C -1.132 173.541 174.600 0.121 0.000 1.346 77 S CA -0.944 57.292 58.200 0.061 0.000 1.018 77 S CB 0.782 63.961 63.200 -0.034 0.000 0.899 77 S HN 0.496 nan 8.310 nan 0.000 0.542 78 P HA -0.106 nan 4.420 nan 0.000 0.218 78 P C 0.506 177.891 177.300 0.141 0.000 1.148 78 P CA 1.257 64.443 63.100 0.143 0.000 0.822 78 P CB -0.153 31.641 31.700 0.157 0.000 0.784 79 D N -1.274 119.214 120.400 0.148 0.000 2.182 79 D HA -0.165 4.835 4.640 0.600 0.000 0.201 79 D C 1.120 177.610 176.300 0.318 0.000 0.986 79 D CA 1.208 55.326 54.000 0.196 0.000 0.847 79 D CB -0.705 40.204 40.800 0.183 0.000 0.942 79 D HN 0.274 nan 8.370 nan 0.000 0.467 80 Y N -0.689 119.616 120.300 0.009 0.000 2.555 80 Y HA 0.572 5.474 4.550 0.587 0.000 0.259 80 Y C 0.921 176.784 175.900 -0.062 0.000 1.179 80 Y CA -0.778 57.313 58.100 -0.014 0.000 1.230 80 Y CB 0.036 38.506 38.460 0.017 0.000 1.146 80 Y HN -0.080 nan 8.280 nan 0.000 0.526 81 A N -1.499 121.345 122.820 0.041 0.000 2.677 81 A HA 0.364 5.044 4.320 0.600 0.000 0.197 81 A C -0.087 177.286 177.584 -0.352 0.000 1.471 81 A CA -0.056 51.884 52.037 -0.161 0.000 1.527 81 A CB -0.036 19.016 19.000 0.085 0.000 1.695 81 A HN 0.086 nan 8.150 nan 0.000 0.557 82 Y N 0.846 121.166 120.300 0.032 0.000 2.531 82 Y HA 0.443 5.338 4.550 0.575 0.000 0.249 82 Y C 1.586 177.471 175.900 -0.025 0.000 1.168 82 Y CA 0.190 58.282 58.100 -0.014 0.000 1.226 82 Y CB 0.241 38.681 38.460 -0.033 0.000 1.177 82 Y HN 1.030 nan 8.280 nan 0.000 0.527 83 G N 1.347 110.206 108.800 0.097 0.000 2.575 83 G HA2 -0.328 3.992 3.960 0.600 0.000 0.267 83 G HA3 -0.328 3.992 3.960 0.600 0.000 0.267 83 G C 1.267 176.141 174.900 -0.043 0.000 1.264 83 G CA 0.182 45.315 45.100 0.055 0.000 0.935 83 G HN 0.525 nan 8.290 nan 0.000 0.568 84 A N -2.106 120.657 122.820 -0.094 0.000 1.969 84 A HA 0.177 4.857 4.320 0.600 0.000 0.218 84 A C 2.549 179.934 177.584 -0.332 0.000 1.169 84 A CA 2.977 54.789 52.037 -0.375 0.000 0.635 84 A CB -0.689 18.266 19.000 -0.076 0.000 0.810 84 A HN 1.297 nan 8.150 nan 0.000 0.445 85 T N -0.854 113.621 114.554 -0.132 0.000 2.978 85 T HA 0.365 5.075 4.350 0.600 0.000 0.262 85 T C 1.413 176.067 174.700 -0.075 0.000 1.063 85 T CA 1.109 63.157 62.100 -0.086 0.000 1.140 85 T CB -0.524 68.323 68.868 -0.034 0.000 0.886 85 T HN 1.316 nan 8.240 nan 0.000 0.470 86 G N 1.058 109.835 108.800 -0.039 0.000 2.598 86 G HA2 -0.293 4.027 3.960 0.600 0.000 0.269 86 G HA3 -0.293 4.027 3.960 0.600 0.000 0.269 86 G C -0.229 174.643 174.900 -0.048 0.000 1.289 86 G CA 0.195 45.277 45.100 -0.030 0.000 0.926 86 G HN 0.727 nan 8.290 nan 0.000 0.567 87 H N 0.915 119.817 119.070 -0.281 0.000 2.791 87 H HA 0.503 5.414 4.556 0.592 0.000 0.272 87 H C -2.540 172.661 175.328 -0.212 0.000 1.188 87 H CA -1.961 53.915 56.048 -0.286 0.000 1.436 87 H CB 1.245 30.733 29.762 -0.457 0.000 1.467 87 H HN 0.300 nan 8.280 nan 0.000 0.500 88 P HA 0.018 nan 4.420 nan 0.000 0.262 88 P C 0.845 178.074 177.300 -0.118 0.000 1.182 88 P CA 1.867 64.939 63.100 -0.047 0.000 0.761 88 P CB 0.935 32.627 31.700 -0.012 0.000 0.795 89 G N 2.797 111.506 108.800 -0.152 0.000 2.279 89 G HA2 -0.234 4.086 3.960 0.600 0.000 0.223 89 G HA3 -0.234 4.086 3.960 0.600 0.000 0.223 89 G C 0.645 175.399 174.900 -0.242 0.000 1.015 89 G CA 0.136 45.131 45.100 -0.176 0.000 0.621 89 G HN 0.440 nan 8.290 nan 0.000 0.506 90 I N 0.078 120.423 120.570 -0.375 0.000 3.570 90 I HA 0.397 4.927 4.170 0.600 0.000 0.270 90 I C 0.502 176.366 176.117 -0.422 0.000 1.162 90 I CA 0.524 61.574 61.300 -0.417 0.000 1.413 90 I CB -0.194 37.435 38.000 -0.618 0.000 1.437 90 I HN 0.025 nan 8.210 nan 0.000 0.457 91 I N 4.345 124.659 120.570 -0.426 0.000 2.382 91 I HA 0.347 4.876 4.170 0.600 0.000 0.285 91 I C -2.453 173.538 176.117 -0.210 0.000 1.007 91 I CA -2.276 58.792 61.300 -0.385 0.000 1.142 91 I CB 1.014 38.699 38.000 -0.526 0.000 1.289 91 I HN -0.144 nan 8.210 nan 0.000 0.453 92 P HA 0.283 nan 4.420 nan 0.000 0.273 92 P C -2.665 174.592 177.300 -0.072 0.000 1.250 92 P CA -1.644 61.406 63.100 -0.084 0.000 0.793 92 P CB -0.478 31.195 31.700 -0.046 0.000 1.011 93 P HA -0.014 nan 4.420 nan 0.000 0.266 93 P C -0.133 177.106 177.300 -0.102 0.000 1.195 93 P CA 0.809 63.789 63.100 -0.199 0.000 0.768 93 P CB -0.404 31.174 31.700 -0.202 0.000 0.838 94 H N -1.317 117.776 119.070 0.039 0.000 2.791 94 H HA -0.186 4.729 4.556 0.599 0.000 0.302 94 H C 0.117 175.471 175.328 0.045 0.000 1.198 94 H CA 0.666 56.740 56.048 0.042 0.000 1.145 94 H CB -1.956 27.823 29.762 0.029 0.000 1.385 94 H HN 0.541 nan 8.280 nan 0.000 0.409 95 A N 1.136 124.024 122.820 0.114 0.000 2.328 95 A HA 0.457 5.137 4.320 0.600 0.000 0.284 95 A C 0.741 178.397 177.584 0.121 0.000 1.160 95 A CA -0.111 51.983 52.037 0.094 0.000 0.818 95 A CB 0.588 19.613 19.000 0.043 0.000 1.087 95 A HN 0.242 nan 8.150 nan 0.000 0.504 96 T N 3.547 118.165 114.554 0.107 0.000 2.832 96 T HA 0.485 5.195 4.350 0.600 0.000 0.296 96 T C -0.023 174.760 174.700 0.137 0.000 0.968 96 T CA 0.205 62.375 62.100 0.118 0.000 1.107 96 T CB 0.060 68.980 68.868 0.087 0.000 0.916 96 T HN 0.431 nan 8.240 nan 0.000 0.517 97 L N 2.822 124.163 121.223 0.197 0.000 2.330 97 L HA 0.741 5.441 4.340 0.600 0.000 0.271 97 L C -0.604 176.391 176.870 0.208 0.000 1.013 97 L CA -1.264 53.713 54.840 0.228 0.000 0.816 97 L CB 1.907 44.208 42.059 0.403 0.000 1.287 97 L HN 0.298 nan 8.230 nan 0.000 0.435 98 V N 2.000 121.965 119.914 0.085 0.000 2.444 98 V HA 0.457 4.937 4.120 0.600 0.000 0.294 98 V C -0.857 175.209 176.094 -0.047 0.000 1.022 98 V CA -0.387 61.965 62.300 0.086 0.000 0.850 98 V CB 1.638 33.490 31.823 0.048 0.000 0.992 98 V HN 0.374 nan 8.190 nan 0.000 0.426 99 F N 2.405 122.437 119.950 0.137 0.000 2.482 99 F HA 0.489 5.966 4.527 1.584 0.000 0.331 99 F C 0.149 175.979 175.800 0.050 0.000 1.115 99 F CA -0.743 57.334 58.000 0.129 0.000 0.955 99 F CB 1.729 40.827 39.000 0.163 0.000 1.136 99 F HN 0.435 nan 8.300 nan 0.000 0.452 100 D N 3.468 123.996 120.400 0.212 0.000 2.359 100 D HA 0.421 5.420 4.640 0.600 0.000 0.230 100 D C -1.225 175.167 176.300 0.153 0.000 1.118 100 D CA -0.049 54.027 54.000 0.126 0.000 0.844 100 D CB 1.100 41.942 40.800 0.069 0.000 1.059 100 D HN 0.207 nan 8.370 nan 0.000 0.493 101 V N 3.945 123.906 119.914 0.078 0.000 2.604 101 V HA 0.396 4.876 4.120 0.600 0.000 0.305 101 V C -0.009 176.110 176.094 0.042 0.000 1.043 101 V CA -0.929 61.393 62.300 0.037 0.000 0.888 101 V CB 1.846 33.554 31.823 -0.192 0.000 0.995 101 V HN 0.519 nan 8.190 nan 0.000 0.429 102 E N 3.226 123.482 120.200 0.093 0.000 2.165 102 E HA 0.467 5.176 4.350 0.600 0.000 0.266 102 E C -1.437 175.205 176.600 0.070 0.000 0.889 102 E CA -0.917 55.529 56.400 0.076 0.000 0.756 102 E CB 1.848 31.611 29.700 0.105 0.000 1.131 102 E HN 0.585 nan 8.360 nan 0.000 0.411 103 L N 6.709 127.947 121.223 0.024 0.000 2.295 103 L HA 0.199 4.899 4.340 0.600 0.000 0.288 103 L C 0.090 176.958 176.870 -0.004 0.000 1.079 103 L CA 0.357 55.200 54.840 0.005 0.000 0.830 103 L CB 0.322 42.364 42.059 -0.027 0.000 1.200 103 L HN 0.817 nan 8.230 nan 0.000 0.438 104 L N 4.453 125.679 121.223 0.006 0.000 2.102 104 L HA 0.122 4.821 4.340 0.600 0.000 0.202 104 L C 0.683 177.537 176.870 -0.027 0.000 1.076 104 L CA 0.673 55.514 54.840 0.001 0.000 0.761 104 L CB -0.442 41.619 42.059 0.004 0.000 0.921 104 L HN 0.706 nan 8.230 nan 0.000 0.444 105 K N -0.863 119.511 120.400 -0.044 0.000 2.711 105 K HA 0.504 5.184 4.320 0.600 0.000 0.294 105 K C -1.633 174.922 176.600 -0.076 0.000 1.037 105 K CA -0.829 55.424 56.287 -0.056 0.000 0.858 105 K CB 1.311 33.784 32.500 -0.046 0.000 1.521 105 K HN -0.147 nan 8.250 nan 0.000 0.386 106 L N 1.034 122.211 121.223 -0.077 0.000 2.346 106 L HA 0.594 5.294 4.340 0.600 0.000 0.274 106 L C -0.453 176.371 176.870 -0.077 0.000 1.007 106 L CA -0.743 54.043 54.840 -0.090 0.000 0.818 106 L CB 1.785 43.797 42.059 -0.078 0.000 1.284 106 L HN 0.686 nan 8.230 nan 0.000 0.424 107 E N 0.000 120.147 120.200 -0.089 0.000 2.725 107 E HA 0.000 4.710 4.350 0.600 0.000 0.291 107 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 107 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440