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 3ga8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKCPVCHQGE MVSGIKDIPY TFRGRKTVLK GIHGLYCVHC EESIMNKEES DATA SEQUENCE DAFMAQVKAF RASVNAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 1.086 121.490 120.400 0.006 0.000 2.218 2 K HA 0.450 4.778 4.320 0.013 0.000 0.276 2 K C -0.454 176.145 176.600 -0.001 0.000 1.022 2 K CA -0.239 56.055 56.287 0.011 0.000 0.946 2 K CB 1.219 33.739 32.500 0.033 0.000 1.000 2 K HN 0.850 nan 8.250 nan 0.000 0.468 3 C N 7.504 126.795 119.300 -0.015 0.000 2.633 3 C HA 0.287 4.755 4.460 0.013 0.000 0.415 3 C C -0.798 174.122 174.990 -0.117 0.000 1.393 3 C CA -1.407 57.579 59.018 -0.053 0.000 1.700 3 C CB -0.037 27.677 27.740 -0.044 0.000 2.541 3 C HN 0.838 nan 8.230 nan 0.000 0.603 4 P HA 0.022 nan 4.420 nan 0.000 0.249 4 P C 0.898 178.025 177.300 -0.289 0.000 1.229 4 P CA 0.847 63.871 63.100 -0.126 0.000 0.788 4 P CB 0.185 31.858 31.700 -0.046 0.000 1.072 5 V N -0.036 119.670 119.914 -0.348 0.000 2.911 5 V HA -0.043 4.085 4.120 0.013 0.000 0.237 5 V C 2.665 178.491 176.094 -0.447 0.000 1.156 5 V CA 1.544 63.653 62.300 -0.318 0.000 1.180 5 V CB -0.406 31.335 31.823 -0.136 0.000 0.932 5 V HN 0.271 nan 8.190 nan 0.000 0.483 6 C N -1.380 117.720 119.300 -0.333 0.000 2.912 6 C HA 0.287 4.755 4.460 0.013 0.000 0.274 6 C C 1.355 176.311 174.990 -0.058 0.000 1.248 6 C CA 0.029 58.968 59.018 -0.132 0.000 1.694 6 C CB -0.986 26.783 27.740 0.047 0.000 2.024 6 C HN 0.731 nan 8.230 nan 0.000 0.605 7 H N 1.573 120.668 119.070 0.041 0.000 2.921 7 H HA -0.239 4.327 4.556 0.017 0.000 0.281 7 H C 1.147 176.482 175.328 0.010 0.000 1.165 7 H CA 1.902 57.963 56.048 0.021 0.000 1.151 7 H CB -2.104 27.668 29.762 0.017 0.000 1.311 7 H HN 0.953 nan 8.280 nan 0.000 0.361 8 Q N -0.714 119.129 119.800 0.072 0.000 2.506 8 Q HA 0.234 4.582 4.340 0.013 0.000 0.239 8 Q C 1.315 177.280 176.000 -0.059 0.000 0.782 8 Q CA 0.431 56.229 55.803 -0.008 0.000 0.972 8 Q CB 0.325 29.023 28.738 -0.066 0.000 1.304 8 Q HN 0.175 nan 8.270 nan 0.000 0.534 9 G N 1.519 110.301 108.800 -0.028 0.000 2.544 9 G HA2 0.284 4.252 3.960 0.013 0.000 0.242 9 G HA3 0.284 4.252 3.960 0.013 0.000 0.242 9 G C -0.859 174.045 174.900 0.006 0.000 1.247 9 G CA -0.249 44.851 45.100 0.001 0.000 0.840 9 G HN 0.112 nan 8.290 nan 0.000 0.578 10 E N 1.151 121.355 120.200 0.008 0.000 2.242 10 E HA 0.387 4.745 4.350 0.013 0.000 0.275 10 E C 0.271 176.881 176.600 0.017 0.000 1.002 10 E CA -0.837 55.568 56.400 0.007 0.000 0.841 10 E CB 1.750 31.452 29.700 0.003 0.000 1.109 10 E HN 0.415 nan 8.360 nan 0.000 0.394 11 M N 2.121 121.725 119.600 0.007 0.000 2.180 11 M HA 0.398 4.886 4.480 0.013 0.000 0.358 11 M C -0.081 176.226 176.300 0.013 0.000 1.233 11 M CA -0.722 54.581 55.300 0.004 0.000 1.114 11 M CB 0.455 33.040 32.600 -0.024 0.000 1.594 11 M HN 0.549 nan 8.290 nan 0.000 0.467 12 V N 0.301 120.236 119.914 0.035 0.000 2.823 12 V HA 0.674 4.801 4.120 0.013 0.000 0.312 12 V C -0.026 176.105 176.094 0.062 0.000 1.072 12 V CA -0.916 61.410 62.300 0.042 0.000 0.937 12 V CB 1.808 33.660 31.823 0.048 0.000 1.013 12 V HN 0.857 nan 8.190 nan 0.000 0.430 13 S N 2.151 117.879 115.700 0.047 0.000 2.510 13 S HA 0.736 5.214 4.470 0.013 0.000 0.279 13 S C 0.241 174.897 174.600 0.092 0.000 1.284 13 S CA 0.628 58.864 58.200 0.059 0.000 1.059 13 S CB -0.383 62.842 63.200 0.041 0.000 0.901 13 S HN 1.917 nan 8.310 nan 0.000 0.491 14 G N 3.382 112.276 108.800 0.157 0.000 2.606 14 G HA2 0.606 4.573 3.960 0.013 0.000 0.300 14 G HA3 0.606 4.573 3.960 0.013 0.000 0.300 14 G C -1.734 173.210 174.900 0.074 0.000 1.360 14 G CA -0.756 44.410 45.100 0.109 0.000 0.783 14 G HN 0.707 nan 8.290 nan 0.000 0.484 15 I N 0.422 120.923 120.570 -0.117 0.000 2.466 15 I HA 0.529 4.707 4.170 0.013 0.000 0.289 15 I C -0.394 175.579 176.117 -0.240 0.000 1.026 15 I CA -0.669 60.486 61.300 -0.242 0.000 1.078 15 I CB 2.420 40.184 38.000 -0.393 0.000 1.249 15 I HN 0.422 nan 8.210 nan 0.000 0.429 16 K N 4.054 124.312 120.400 -0.236 0.000 2.469 16 K HA 0.446 4.774 4.320 0.013 0.000 0.254 16 K C -1.641 174.878 176.600 -0.135 0.000 0.939 16 K CA -0.709 55.390 56.287 -0.314 0.000 0.812 16 K CB 2.005 34.070 32.500 -0.725 0.000 1.301 16 K HN 0.399 nan 8.250 nan 0.000 0.433 17 D N 3.322 123.654 120.400 -0.114 0.000 2.274 17 D HA 0.309 4.957 4.640 0.013 0.000 0.239 17 D C -0.508 175.771 176.300 -0.034 0.000 1.104 17 D CA -0.001 53.970 54.000 -0.048 0.000 0.840 17 D CB 0.941 41.713 40.800 -0.046 0.000 1.100 17 D HN 0.375 nan 8.370 nan 0.000 0.477 18 I N 4.014 124.597 120.570 0.022 0.000 2.382 18 I HA 0.225 4.403 4.170 0.013 0.000 0.285 18 I C -2.301 173.858 176.117 0.070 0.000 1.007 18 I CA -2.165 59.169 61.300 0.057 0.000 1.142 18 I CB 1.874 39.958 38.000 0.140 0.000 1.289 18 I HN -0.058 nan 8.210 nan 0.000 0.453 19 P HA 0.038 nan 4.420 nan 0.000 0.268 19 P C -1.384 176.020 177.300 0.174 0.000 1.205 19 P CA 0.235 63.377 63.100 0.070 0.000 0.771 19 P CB 0.317 32.047 31.700 0.049 0.000 0.858 20 Y N 1.201 121.483 120.300 -0.031 0.000 2.441 20 Y HA 0.416 4.962 4.550 -0.007 0.000 0.334 20 Y C -1.222 174.716 175.900 0.065 0.000 1.061 20 Y CA -0.665 57.446 58.100 0.018 0.000 1.032 20 Y CB 1.226 39.672 38.460 -0.024 0.000 1.266 20 Y HN 0.198 nan 8.280 nan 0.000 0.441 21 T N 7.249 121.710 114.554 -0.154 0.000 2.792 21 T HA 0.528 4.886 4.350 0.013 0.000 0.280 21 T C -1.765 172.741 174.700 -0.324 0.000 0.990 21 T CA -0.329 61.675 62.100 -0.160 0.000 0.960 21 T CB 0.630 69.481 68.868 -0.029 0.000 0.939 21 T HN 0.419 nan 8.240 nan 0.000 0.439 22 F N 3.684 123.421 119.950 -0.354 0.000 2.562 22 F HA 0.455 4.986 4.527 0.006 0.000 0.319 22 F C 0.601 176.302 175.800 -0.166 0.000 1.154 22 F CA -1.066 56.746 58.000 -0.313 0.000 0.931 22 F CB 0.939 39.717 39.000 -0.370 0.000 1.198 22 F HN 0.629 nan 8.300 nan 0.000 0.444 23 R N 4.122 124.191 120.500 -0.719 0.000 3.516 23 R HA -0.211 4.137 4.340 0.013 0.000 0.271 23 R C 1.031 177.174 176.300 -0.261 0.000 1.098 23 R CA 0.923 56.689 56.100 -0.558 0.000 0.732 23 R CB -1.970 27.877 30.300 -0.755 0.000 1.152 23 R HN 1.552 nan 8.270 nan 0.000 0.455 24 G N -0.565 108.135 108.800 -0.167 0.000 2.184 24 G HA2 -0.358 3.610 3.960 0.013 0.000 0.264 24 G HA3 -0.358 3.610 3.960 0.013 0.000 0.264 24 G C 0.100 174.985 174.900 -0.026 0.000 0.975 24 G CA 0.450 45.502 45.100 -0.080 0.000 0.642 24 G HN 0.285 nan 8.290 nan 0.000 0.536 25 R N 0.755 121.257 120.500 0.005 0.000 2.265 25 R HA 0.441 4.789 4.340 0.013 0.000 0.319 25 R C 0.143 176.587 176.300 0.241 0.000 1.006 25 R CA -0.305 55.869 56.100 0.123 0.000 0.880 25 R CB 0.989 31.359 30.300 0.115 0.000 1.077 25 R HN 0.320 nan 8.270 nan 0.000 0.454 26 K N 1.220 121.722 120.400 0.170 0.000 2.159 26 K HA 0.363 4.690 4.320 0.013 0.000 0.266 26 K C 0.087 176.686 176.600 -0.001 0.000 0.975 26 K CA -0.342 55.989 56.287 0.073 0.000 0.865 26 K CB 1.987 34.506 32.500 0.030 0.000 1.087 26 K HN 0.404 nan 8.250 nan 0.000 0.446 27 T N 0.474 114.908 114.554 -0.199 0.000 2.754 27 T HA 0.479 4.837 4.350 0.013 0.000 0.296 27 T C -1.657 172.923 174.700 -0.200 0.000 1.205 27 T CA -0.601 61.296 62.100 -0.339 0.000 1.009 27 T CB 1.497 69.789 68.868 -0.959 0.000 1.368 27 T HN 0.180 nan 8.240 nan 0.000 0.509 28 V N 2.987 122.801 119.914 -0.166 0.000 2.483 28 V HA 0.485 4.613 4.120 0.013 0.000 0.297 28 V C -0.417 175.626 176.094 -0.085 0.000 1.027 28 V CA -0.792 61.459 62.300 -0.083 0.000 0.855 28 V CB 1.487 33.282 31.823 -0.047 0.000 0.995 28 V HN 0.712 nan 8.190 nan 0.000 0.424 29 L N 5.955 127.154 121.223 -0.041 0.000 2.325 29 L HA 0.412 4.759 4.340 0.013 0.000 0.284 29 L C 0.369 177.257 176.870 0.029 0.000 1.089 29 L CA -0.273 54.559 54.840 -0.013 0.000 0.836 29 L CB 0.250 42.326 42.059 0.028 0.000 1.184 29 L HN 0.451 nan 8.230 nan 0.000 0.444 30 K N 2.412 122.822 120.400 0.018 0.000 2.174 30 K HA 0.367 4.694 4.320 0.013 0.000 0.275 30 K C 0.842 177.472 176.600 0.049 0.000 1.015 30 K CA -0.083 56.217 56.287 0.020 0.000 0.933 30 K CB 1.520 34.025 32.500 0.008 0.000 1.025 30 K HN 0.760 nan 8.250 nan 0.000 0.463 31 G N 2.509 111.327 108.800 0.029 0.000 2.272 31 G HA2 -0.195 3.772 3.960 0.013 0.000 0.280 31 G HA3 -0.195 3.772 3.960 0.013 0.000 0.280 31 G C -0.043 174.924 174.900 0.112 0.000 1.067 31 G CA -0.415 44.709 45.100 0.039 0.000 0.902 31 G HN 0.407 nan 8.290 nan 0.000 0.500 32 I N 1.476 122.110 120.570 0.107 0.000 2.322 32 I HA 0.255 4.433 4.170 0.013 0.000 0.292 32 I C 0.858 177.088 176.117 0.189 0.000 1.060 32 I CA -1.105 60.316 61.300 0.201 0.000 1.309 32 I CB -0.120 38.016 38.000 0.228 0.000 1.415 32 I HN 0.125 nan 8.210 nan 0.000 0.492 33 H N 4.043 123.179 119.070 0.111 0.000 2.652 33 H HA 0.656 5.221 4.556 0.016 0.000 0.349 33 H C 0.788 176.129 175.328 0.021 0.000 1.099 33 H CA 0.382 56.489 56.048 0.098 0.000 1.417 33 H CB 1.122 30.913 29.762 0.047 0.000 1.457 33 H HN 0.854 nan 8.280 nan 0.000 0.568 34 G N 0.776 109.616 108.800 0.067 0.000 2.342 34 G HA2 0.299 4.267 3.960 0.013 0.000 0.297 34 G HA3 0.299 4.267 3.960 0.013 0.000 0.297 34 G C -1.725 172.972 174.900 -0.338 0.000 1.313 34 G CA -1.037 43.897 45.100 -0.276 0.000 0.830 34 G HN 0.519 nan 8.290 nan 0.000 0.506 35 L N 0.136 121.097 121.223 -0.438 0.000 2.312 35 L HA 0.625 4.973 4.340 0.013 0.000 0.281 35 L C -0.957 175.573 176.870 -0.567 0.000 1.070 35 L CA -0.720 53.929 54.840 -0.317 0.000 0.805 35 L CB 1.223 43.175 42.059 -0.179 0.000 1.174 35 L HN 0.523 nan 8.230 nan 0.000 0.434 36 Y N 0.957 121.228 120.300 -0.049 0.000 2.442 36 Y HA 0.272 4.830 4.550 0.014 0.000 0.344 36 Y C -0.005 175.875 175.900 -0.033 0.000 0.976 36 Y CA -0.628 57.442 58.100 -0.051 0.000 1.040 36 Y CB 1.808 40.235 38.460 -0.055 0.000 1.228 36 Y HN 0.493 nan 8.280 nan 0.000 0.451 37 C N 4.477 123.849 119.300 0.120 0.000 2.576 37 C HA 0.259 4.727 4.460 0.013 0.000 0.401 37 C C 1.862 176.909 174.990 0.095 0.000 1.314 37 C CA -0.252 58.813 59.018 0.079 0.000 1.855 37 C CB -1.013 26.758 27.740 0.050 0.000 2.537 37 C HN 0.888 nan 8.230 nan 0.000 0.578 38 V N 3.449 123.414 119.914 0.086 0.000 2.867 38 V HA -0.088 4.040 4.120 0.013 0.000 0.260 38 V C 1.877 178.043 176.094 0.119 0.000 1.099 38 V CA 2.344 64.692 62.300 0.079 0.000 1.122 38 V CB -1.276 30.582 31.823 0.058 0.000 0.708 38 V HN 1.022 nan 8.190 nan 0.000 0.490 39 H N 0.829 119.902 119.070 0.004 0.000 2.379 39 H HA 0.096 4.667 4.556 0.024 0.000 0.308 39 H C 2.080 177.408 175.328 -0.001 0.000 1.047 39 H CA 1.913 57.961 56.048 0.000 0.000 1.371 39 H CB -0.004 29.758 29.762 -0.001 0.000 1.449 39 H HN 0.651 nan 8.280 nan 0.000 0.564 40 C N -0.117 119.166 119.300 -0.029 0.000 3.183 40 C HA 0.386 4.853 4.460 0.013 0.000 0.285 40 C C 0.791 175.761 174.990 -0.033 0.000 1.313 40 C CA 0.354 59.312 59.018 -0.100 0.000 1.711 40 C CB -0.123 27.571 27.740 -0.078 0.000 2.135 40 C HN 0.726 nan 8.230 nan 0.000 0.651 41 E N -0.023 120.185 120.200 0.013 0.000 3.801 41 E HA -0.255 4.103 4.350 0.013 0.000 0.319 41 E C 0.047 176.696 176.600 0.081 0.000 0.784 41 E CA 1.173 57.604 56.400 0.050 0.000 1.183 41 E CB -1.449 28.257 29.700 0.011 0.000 1.601 41 E HN 0.825 nan 8.360 nan 0.000 0.441 42 E N 1.652 121.871 120.200 0.032 0.000 2.534 42 E HA 0.089 4.446 4.350 0.013 0.000 0.264 42 E C -0.514 176.079 176.600 -0.012 0.000 0.981 42 E CA 0.631 57.031 56.400 -0.000 0.000 0.948 42 E CB 0.763 30.441 29.700 -0.037 0.000 0.934 42 E HN 0.145 nan 8.360 nan 0.000 0.459 43 S N 3.925 119.570 115.700 -0.093 0.000 2.501 43 S HA 0.603 5.081 4.470 0.013 0.000 0.301 43 S C -0.607 173.819 174.600 -0.290 0.000 1.096 43 S CA -0.829 57.190 58.200 -0.302 0.000 1.063 43 S CB 0.445 63.452 63.200 -0.321 0.000 1.042 43 S HN 0.473 nan 8.310 nan 0.000 0.494 44 I N 4.461 124.818 120.570 -0.355 0.000 2.410 44 I HA 0.382 4.560 4.170 0.013 0.000 0.286 44 I C -0.620 175.330 176.117 -0.277 0.000 1.009 44 I CA -0.331 60.820 61.300 -0.247 0.000 1.111 44 I CB 1.761 39.657 38.000 -0.172 0.000 1.262 44 I HN 0.516 nan 8.210 nan 0.000 0.443 45 M N 5.970 125.437 119.600 -0.221 0.000 2.321 45 M HA 0.337 4.825 4.480 0.013 0.000 0.315 45 M C -0.272 175.968 176.300 -0.101 0.000 1.052 45 M CA -0.819 54.374 55.300 -0.179 0.000 0.936 45 M CB 1.976 34.454 32.600 -0.203 0.000 1.639 45 M HN 0.567 nan 8.290 nan 0.000 0.433 46 N N 2.046 120.701 118.700 -0.074 0.000 2.322 46 N HA 0.135 4.883 4.740 0.013 0.000 0.270 46 N C 0.488 175.981 175.510 -0.028 0.000 1.286 46 N CA -0.320 52.702 53.050 -0.046 0.000 0.948 46 N CB 0.460 38.924 38.487 -0.038 0.000 1.164 46 N HN 0.448 nan 8.380 nan 0.000 0.551 47 K N -0.291 120.098 120.400 -0.018 0.000 2.032 47 K HA -0.154 4.174 4.320 0.013 0.000 0.209 47 K C 1.461 178.060 176.600 -0.002 0.000 1.048 47 K CA 1.710 57.993 56.287 -0.007 0.000 0.927 47 K CB -0.427 32.069 32.500 -0.007 0.000 0.712 47 K HN 0.610 nan 8.250 nan 0.000 0.441 48 E N 0.479 120.674 120.200 -0.008 0.000 2.072 48 E HA -0.130 4.227 4.350 0.013 0.000 0.191 48 E C 1.947 178.548 176.600 0.002 0.000 0.985 48 E CA 1.566 57.961 56.400 -0.008 0.000 0.801 48 E CB -0.081 29.607 29.700 -0.020 0.000 0.750 48 E HN 0.448 nan 8.360 nan 0.000 0.452 49 E N 0.114 120.314 120.200 -0.001 0.000 2.077 49 E HA -0.128 4.230 4.350 0.013 0.000 0.193 49 E C 2.067 178.700 176.600 0.055 0.000 0.989 49 E CA 1.267 57.678 56.400 0.017 0.000 0.800 49 E CB -0.047 29.646 29.700 -0.012 0.000 0.746 49 E HN 0.072 nan 8.360 nan 0.000 0.452 50 S N 0.991 116.715 115.700 0.040 0.000 2.383 50 S HA -0.146 4.332 4.470 0.013 0.000 0.227 50 S C 1.409 176.080 174.600 0.119 0.000 1.026 50 S CA 1.099 59.355 58.200 0.094 0.000 0.981 50 S CB -0.199 63.031 63.200 0.049 0.000 0.818 50 S HN 0.235 nan 8.310 nan 0.000 0.472 51 D N 1.868 122.306 120.400 0.062 0.000 2.097 51 D HA -0.013 4.635 4.640 0.013 0.000 0.195 51 D C 2.178 178.507 176.300 0.048 0.000 0.989 51 D CA 1.287 55.312 54.000 0.041 0.000 0.827 51 D CB -0.502 40.309 40.800 0.018 0.000 0.966 51 D HN 0.377 nan 8.370 nan 0.000 0.456 52 A N 0.468 123.326 122.820 0.064 0.000 1.877 52 A HA -0.176 4.152 4.320 0.013 0.000 0.216 52 A C 2.127 179.779 177.584 0.112 0.000 1.186 52 A CA 1.111 53.191 52.037 0.070 0.000 0.620 52 A CB -0.998 18.043 19.000 0.069 0.000 0.822 52 A HN 0.249 nan 8.150 nan 0.000 0.443 53 F N 0.173 120.120 119.950 -0.005 0.000 2.102 53 F HA -0.180 4.347 4.527 0.001 0.000 0.298 53 F C 2.193 177.971 175.800 -0.036 0.000 1.105 53 F CA 1.997 59.988 58.000 -0.015 0.000 1.239 53 F CB -0.233 38.755 39.000 -0.021 0.000 0.991 53 F HN 0.094 nan 8.300 nan 0.000 0.474 54 M N 0.377 119.926 119.600 -0.086 0.000 2.229 54 M HA -0.058 4.430 4.480 0.013 0.000 0.264 54 M C 2.480 178.680 176.300 -0.167 0.000 1.063 54 M CA 1.349 56.521 55.300 -0.213 0.000 1.114 54 M CB -2.013 30.549 32.600 -0.064 0.000 1.387 54 M HN 0.337 nan 8.290 nan 0.000 0.420 55 A N -0.048 122.721 122.820 -0.085 0.000 1.908 55 A HA -0.208 4.120 4.320 0.013 0.000 0.218 55 A C 2.164 179.702 177.584 -0.077 0.000 1.181 55 A CA 1.504 53.504 52.037 -0.061 0.000 0.627 55 A CB -0.645 18.341 19.000 -0.023 0.000 0.818 55 A HN 0.563 nan 8.150 nan 0.000 0.445 56 Q N -0.584 119.156 119.800 -0.100 0.000 2.050 56 Q HA -0.120 4.228 4.340 0.013 0.000 0.202 56 Q C 2.251 178.183 176.000 -0.114 0.000 0.980 56 Q CA 1.700 57.449 55.803 -0.089 0.000 0.840 56 Q CB -0.355 28.331 28.738 -0.087 0.000 0.898 56 Q HN 0.510 nan 8.270 nan 0.000 0.424 57 V N 1.338 121.080 119.914 -0.286 0.000 2.287 57 V HA -0.287 3.840 4.120 0.013 0.000 0.248 57 V C 2.055 178.073 176.094 -0.127 0.000 1.053 57 V CA 1.951 64.078 62.300 -0.288 0.000 1.027 57 V CB -0.386 31.082 31.823 -0.592 0.000 0.646 57 V HN 0.306 nan 8.190 nan 0.000 0.447 58 K N -0.012 120.299 120.400 -0.149 0.000 2.155 58 K HA -0.008 4.320 4.320 0.013 0.000 0.203 58 K C 2.292 178.843 176.600 -0.081 0.000 1.052 58 K CA 1.199 57.411 56.287 -0.124 0.000 0.948 58 K CB -0.383 32.056 32.500 -0.102 0.000 0.728 58 K HN 0.463 nan 8.250 nan 0.000 0.448 59 A N 1.155 123.954 122.820 -0.034 0.000 1.908 59 A HA -0.197 4.130 4.320 0.013 0.000 0.218 59 A C 1.987 179.596 177.584 0.041 0.000 1.181 59 A CA 1.280 53.319 52.037 0.003 0.000 0.627 59 A CB -0.657 18.358 19.000 0.024 0.000 0.818 59 A HN 0.349 nan 8.150 nan 0.000 0.445 60 F N 0.804 120.709 119.950 -0.074 0.000 2.075 60 F HA -0.132 4.409 4.527 0.022 0.000 0.297 60 F C 2.386 178.134 175.800 -0.087 0.000 1.113 60 F CA 1.783 59.757 58.000 -0.044 0.000 1.218 60 F CB -0.437 38.567 39.000 0.007 0.000 0.984 60 F HN 0.127 nan 8.300 nan 0.000 0.472 61 R N 0.316 120.598 120.500 -0.363 0.000 2.083 61 R HA -0.179 4.169 4.340 0.013 0.000 0.237 61 R C 2.455 178.586 176.300 -0.281 0.000 1.137 61 R CA 1.469 57.164 56.100 -0.675 0.000 0.951 61 R CB -1.100 28.661 30.300 -0.899 0.000 0.851 61 R HN 0.409 nan 8.270 nan 0.000 0.434 62 A N 0.486 123.201 122.820 -0.174 0.000 1.908 62 A HA -0.224 4.104 4.320 0.013 0.000 0.218 62 A C 2.242 179.780 177.584 -0.077 0.000 1.181 62 A CA 1.990 53.975 52.037 -0.086 0.000 0.627 62 A CB -0.704 18.261 19.000 -0.057 0.000 0.818 62 A HN 0.335 nan 8.150 nan 0.000 0.445 63 S N -0.745 114.893 115.700 -0.102 0.000 2.356 63 S HA -0.130 4.348 4.470 0.013 0.000 0.223 63 S C 1.930 176.461 174.600 -0.114 0.000 1.032 63 S CA 1.634 59.784 58.200 -0.083 0.000 1.005 63 S CB -0.526 62.646 63.200 -0.047 0.000 0.867 63 S HN 0.312 nan 8.310 nan 0.000 0.449 64 V N 2.969 122.750 119.914 -0.222 0.000 2.287 64 V HA -0.166 3.961 4.120 0.013 0.000 0.248 64 V C 2.348 178.413 176.094 -0.048 0.000 1.053 64 V CA 2.029 64.230 62.300 -0.165 0.000 1.027 64 V CB -0.922 30.777 31.823 -0.206 0.000 0.646 64 V HN 0.499 nan 8.190 nan 0.000 0.447 65 N N 0.678 119.383 118.700 0.009 0.000 2.166 65 N HA -0.080 4.667 4.740 0.013 0.000 0.186 65 N C 1.688 177.194 175.510 -0.007 0.000 1.019 65 N CA 1.592 54.657 53.050 0.025 0.000 0.856 65 N CB -0.425 38.099 38.487 0.061 0.000 0.993 65 N HN 0.514 nan 8.380 nan 0.000 0.426 66 A N 0.428 123.237 122.820 -0.018 0.000 2.208 66 A HA 0.049 4.377 4.320 0.013 0.000 0.209 66 A C 0.840 178.413 177.584 -0.018 0.000 1.161 66 A CA 0.445 52.472 52.037 -0.016 0.000 0.782 66 A CB 0.076 19.067 19.000 -0.016 0.000 0.816 66 A HN 0.230 nan 8.150 nan 0.000 0.477 67 E N 0.000 120.185 120.200 -0.025 0.000 2.725 67 E HA 0.000 4.358 4.350 0.013 0.000 0.291 67 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 67 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440