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 1b6c_1_E 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.534 174.900 -0.609 0.000 0.946 1 G CA 0.000 44.305 45.100 -1.325 0.000 0.502 2 V N 0.818 120.486 119.914 -0.411 0.000 2.735 2 V HA 0.769 4.892 4.120 0.006 0.000 0.310 2 V C -1.343 174.695 176.094 -0.092 0.000 1.061 2 V CA -0.501 61.712 62.300 -0.144 0.000 0.913 2 V CB 1.772 33.566 31.823 -0.047 0.000 1.005 2 V HN 0.720 nan 8.190 nan 0.000 0.428 3 Q N 4.120 123.897 119.800 -0.039 0.000 2.312 3 Q HA 0.690 5.034 4.340 0.006 0.000 0.263 3 Q C -1.415 174.582 176.000 -0.005 0.000 0.995 3 Q CA -0.748 55.041 55.803 -0.024 0.000 0.853 3 Q CB 2.647 31.377 28.738 -0.012 0.000 1.300 3 Q HN 0.639 nan 8.270 nan 0.000 0.448 4 V N 2.499 122.408 119.914 -0.007 0.000 2.378 4 V HA 0.290 4.414 4.120 0.006 0.000 0.288 4 V C -0.566 175.533 176.094 0.008 0.000 1.016 4 V CA -0.631 61.668 62.300 -0.000 0.000 0.840 4 V CB 1.463 33.284 31.823 -0.003 0.000 0.994 4 V HN 0.742 nan 8.190 nan 0.000 0.431 5 E N 2.552 122.761 120.200 0.014 0.000 2.155 5 E HA 0.399 4.753 4.350 0.006 0.000 0.264 5 E C -0.492 176.119 176.600 0.018 0.000 0.886 5 E CA -0.541 55.868 56.400 0.016 0.000 0.752 5 E CB 1.850 31.561 29.700 0.017 0.000 1.133 5 E HN 0.606 nan 8.360 nan 0.000 0.414 6 T N 3.070 117.635 114.554 0.018 0.000 2.930 6 T HA 0.141 4.494 4.350 0.006 0.000 0.306 6 T C 1.173 175.883 174.700 0.017 0.000 1.045 6 T CA 0.277 62.389 62.100 0.019 0.000 1.134 6 T CB 0.476 69.356 68.868 0.021 0.000 0.961 6 T HN 0.426 nan 8.240 nan 0.000 0.545 7 I N 0.882 121.462 120.570 0.016 0.000 3.718 7 I HA 0.180 4.353 4.170 0.006 0.000 0.297 7 I C 0.976 177.100 176.117 0.012 0.000 1.220 7 I CA 0.194 61.503 61.300 0.015 0.000 1.381 7 I CB 0.694 38.705 38.000 0.018 0.000 1.238 7 I HN 0.463 nan 8.210 nan 0.000 0.448 8 S N 0.588 116.295 115.700 0.012 0.000 2.649 8 S HA 0.427 4.900 4.470 0.006 0.000 0.274 8 S C -2.702 171.902 174.600 0.006 0.000 1.176 8 S CA -1.102 57.103 58.200 0.008 0.000 0.988 8 S CB 1.454 64.658 63.200 0.008 0.000 1.071 8 S HN -0.238 nan 8.310 nan 0.000 0.478 9 P HA 0.268 nan 4.420 nan 0.000 0.266 9 P C 0.246 177.538 177.300 -0.014 0.000 1.195 9 P CA 0.089 63.188 63.100 -0.001 0.000 0.768 9 P CB 0.547 32.248 31.700 0.000 0.000 0.838 10 G N 1.526 110.308 108.800 -0.029 0.000 2.606 10 G HA2 0.195 4.158 3.960 0.006 0.000 0.262 10 G HA3 0.195 4.158 3.960 0.006 0.000 0.262 10 G C 0.303 175.159 174.900 -0.073 0.000 1.394 10 G CA -0.390 44.674 45.100 -0.059 0.000 1.044 10 G HN 0.495 nan 8.290 nan 0.000 0.553 11 D N -2.091 118.243 120.400 -0.110 0.000 2.363 11 D HA 0.164 4.808 4.640 0.006 0.000 0.220 11 D C 1.694 177.928 176.300 -0.110 0.000 0.994 11 D CA 1.048 54.988 54.000 -0.099 0.000 0.890 11 D CB -0.238 40.498 40.800 -0.105 0.000 0.906 11 D HN 1.131 nan 8.370 nan 0.000 0.530 12 G N 1.186 109.896 108.800 -0.150 0.000 2.179 12 G HA2 -0.408 3.556 3.960 0.006 0.000 0.260 12 G HA3 -0.408 3.556 3.960 0.006 0.000 0.260 12 G C 1.149 175.963 174.900 -0.144 0.000 0.977 12 G CA 0.631 45.673 45.100 -0.097 0.000 0.641 12 G HN 0.665 nan 8.290 nan 0.000 0.533 13 R N -1.675 118.623 120.500 -0.336 0.000 2.612 13 R HA 0.259 4.603 4.340 0.006 0.000 0.260 13 R C 0.106 176.146 176.300 -0.434 0.000 0.943 13 R CA 0.668 56.624 56.100 -0.240 0.000 1.036 13 R CB -0.107 30.177 30.300 -0.026 0.000 1.520 13 R HN 0.204 nan 8.270 nan 0.000 0.563 14 T N 2.497 116.721 114.554 -0.551 0.000 2.997 14 T HA 0.378 4.732 4.350 0.006 0.000 0.311 14 T C -1.016 173.395 174.700 -0.481 0.000 1.079 14 T CA -0.218 61.668 62.100 -0.356 0.000 0.982 14 T CB -0.258 68.481 68.868 -0.214 0.000 1.032 14 T HN 0.012 nan 8.240 nan 0.000 0.581 15 F N 4.294 124.235 119.950 -0.014 0.000 2.421 15 F HA 0.404 4.931 4.527 -0.000 0.000 0.337 15 F C -1.633 174.156 175.800 -0.019 0.000 1.105 15 F CA -2.972 55.019 58.000 -0.014 0.000 1.049 15 F CB 0.661 39.656 39.000 -0.008 0.000 1.139 15 F HN 0.252 nan 8.300 nan 0.000 0.479 16 P HA 0.056 nan 4.420 nan 0.000 0.267 16 P C -1.092 176.249 177.300 0.070 0.000 1.200 16 P CA -0.080 63.050 63.100 0.051 0.000 0.772 16 P CB 0.955 32.664 31.700 0.015 0.000 0.855 17 K N 1.964 122.383 120.400 0.031 0.000 2.281 17 K HA 0.396 4.720 4.320 0.006 0.000 0.242 17 K C 0.326 176.934 176.600 0.014 0.000 0.971 17 K CA -0.973 55.332 56.287 0.031 0.000 0.834 17 K CB 1.750 34.265 32.500 0.025 0.000 1.181 17 K HN 0.324 nan 8.250 nan 0.000 0.435 18 R N 0.414 120.926 120.500 0.019 0.000 2.537 18 R HA -0.006 4.337 4.340 0.006 0.000 0.281 18 R C 0.889 177.190 176.300 0.001 0.000 0.988 18 R CA 1.259 57.368 56.100 0.016 0.000 1.077 18 R CB -0.134 30.177 30.300 0.018 0.000 0.932 18 R HN 1.054 nan 8.270 nan 0.000 0.409 19 G N 1.625 110.421 108.800 -0.005 0.000 2.284 19 G HA2 -0.283 3.680 3.960 0.006 0.000 0.230 19 G HA3 -0.283 3.680 3.960 0.006 0.000 0.230 19 G C 0.131 175.007 174.900 -0.040 0.000 1.021 19 G CA -0.283 44.807 45.100 -0.017 0.000 0.619 19 G HN 0.578 nan 8.290 nan 0.000 0.510 20 Q N 0.800 120.569 119.800 -0.052 0.000 2.368 20 Q HA 0.529 4.873 4.340 0.006 0.000 0.237 20 Q C -0.382 175.531 176.000 -0.144 0.000 0.987 20 Q CA 0.389 56.142 55.803 -0.082 0.000 0.896 20 Q CB 0.834 29.526 28.738 -0.075 0.000 1.241 20 Q HN 0.193 nan 8.270 nan 0.000 0.485 21 T N 1.596 116.051 114.554 -0.165 0.000 2.749 21 T HA 0.265 4.619 4.350 0.006 0.000 0.287 21 T C -0.474 174.037 174.700 -0.315 0.000 0.970 21 T CA -0.499 61.452 62.100 -0.250 0.000 0.980 21 T CB 0.162 68.920 68.868 -0.182 0.000 0.924 21 T HN 0.555 nan 8.240 nan 0.000 0.456 22 C N 3.833 122.798 119.300 -0.558 0.000 2.388 22 C HA 0.625 5.088 4.460 0.006 0.000 0.362 22 C C 0.481 175.255 174.990 -0.359 0.000 1.266 22 C CA -0.896 57.821 59.018 -0.501 0.000 2.028 22 C CB 0.010 27.281 27.740 -0.783 0.000 2.440 22 C HN 0.614 nan 8.230 nan 0.000 0.547 23 V N 4.555 124.374 119.914 -0.158 0.000 2.409 23 V HA 0.713 4.836 4.120 0.006 0.000 0.291 23 V C 0.096 176.213 176.094 0.039 0.000 1.020 23 V CA -0.131 62.130 62.300 -0.064 0.000 0.848 23 V CB 1.284 33.068 31.823 -0.066 0.000 0.990 23 V HN 0.864 nan 8.190 nan 0.000 0.430 24 V N 1.656 121.667 119.914 0.162 0.000 3.182 24 V HA 0.725 4.849 4.120 0.006 0.000 0.308 24 V C -1.349 174.896 176.094 0.251 0.000 1.240 24 V CA -0.704 61.745 62.300 0.248 0.000 1.063 24 V CB 2.677 34.742 31.823 0.403 0.000 1.076 24 V HN 0.782 nan 8.190 nan 0.000 0.446 25 H N 1.158 120.419 119.070 0.318 0.000 2.667 25 H HA 0.748 5.307 4.556 0.005 0.000 0.353 25 H C -1.494 174.031 175.328 0.329 0.000 1.072 25 H CA -0.016 56.186 56.048 0.257 0.000 1.214 25 H CB 1.773 31.610 29.762 0.124 0.000 1.600 25 H HN 0.923 nan 8.280 nan 0.000 0.527 26 Y N -0.205 120.338 120.300 0.405 0.000 2.677 26 Y HA 0.704 5.257 4.550 0.005 0.000 0.334 26 Y C -1.242 174.808 175.900 0.250 0.000 1.154 26 Y CA -0.963 57.350 58.100 0.356 0.000 1.070 26 Y CB 1.467 40.272 38.460 0.574 0.000 1.294 26 Y HN 0.362 nan 8.280 nan 0.000 0.475 27 T N 1.319 116.096 114.554 0.373 0.000 3.293 27 T HA 0.572 4.925 4.350 0.006 0.000 0.320 27 T C -0.610 174.120 174.700 0.051 0.000 0.995 27 T CA -0.432 61.715 62.100 0.079 0.000 1.041 27 T CB 1.075 69.929 68.868 -0.024 0.000 1.058 27 T HN 1.158 nan 8.240 nan 0.000 0.453 28 G N 2.905 111.505 108.800 -0.334 0.000 2.379 28 G HA2 0.758 4.722 3.960 0.006 0.000 0.327 28 G HA3 0.758 4.722 3.960 0.006 0.000 0.327 28 G C -0.763 173.287 174.900 -1.416 0.000 1.145 28 G CA -0.612 43.745 45.100 -1.238 0.000 0.905 28 G HN 0.589 nan 8.290 nan 0.000 0.466 29 M N 1.070 120.202 119.600 -0.780 0.000 2.593 29 M HA 0.441 4.925 4.480 0.006 0.000 0.290 29 M C -0.478 175.914 176.300 0.153 0.000 1.244 29 M CA -0.654 54.501 55.300 -0.242 0.000 0.857 29 M CB 2.534 35.051 32.600 -0.137 0.000 1.738 29 M HN 0.204 nan 8.290 nan 0.000 0.461 30 L N 0.649 122.000 121.223 0.214 0.000 2.454 30 L HA 0.292 4.636 4.340 0.006 0.000 0.256 30 L C 1.385 178.306 176.870 0.086 0.000 1.136 30 L CA -0.388 54.551 54.840 0.164 0.000 0.804 30 L CB 0.477 42.608 42.059 0.120 0.000 1.181 30 L HN 0.794 nan 8.230 nan 0.000 0.469 31 E N 0.701 120.943 120.200 0.070 0.000 2.130 31 E HA -0.274 4.080 4.350 0.006 0.000 0.196 31 E C 1.068 177.690 176.600 0.037 0.000 0.998 31 E CA 2.000 58.430 56.400 0.050 0.000 0.806 31 E CB -0.103 29.626 29.700 0.047 0.000 0.738 31 E HN 0.783 nan 8.360 nan 0.000 0.459 32 D N -1.243 119.179 120.400 0.036 0.000 2.378 32 D HA 0.002 4.645 4.640 0.006 0.000 0.227 32 D C 1.153 177.465 176.300 0.021 0.000 1.012 32 D CA 0.800 54.816 54.000 0.026 0.000 0.905 32 D CB 0.217 41.032 40.800 0.025 0.000 0.895 32 D HN 0.237 nan 8.370 nan 0.000 0.532 33 G N -0.253 108.560 108.800 0.021 0.000 2.175 33 G HA2 -0.300 3.664 3.960 0.006 0.000 0.244 33 G HA3 -0.300 3.664 3.960 0.006 0.000 0.244 33 G C 0.065 174.966 174.900 0.002 0.000 0.982 33 G CA -0.083 45.021 45.100 0.006 0.000 0.641 33 G HN 0.431 nan 8.290 nan 0.000 0.527 34 K N 1.037 121.451 120.400 0.024 0.000 2.312 34 K HA 0.369 4.693 4.320 0.006 0.000 0.287 34 K C 0.582 177.199 176.600 0.028 0.000 1.062 34 K CA -0.399 55.905 56.287 0.028 0.000 0.934 34 K CB 1.189 33.717 32.500 0.047 0.000 1.027 34 K HN 0.302 nan 8.250 nan 0.000 0.478 35 K N 2.768 123.148 120.400 -0.034 0.000 2.355 35 K HA 0.027 4.351 4.320 0.006 0.000 0.270 35 K C -0.027 176.547 176.600 -0.043 0.000 1.003 35 K CA 0.013 56.218 56.287 -0.136 0.000 0.957 35 K CB 0.352 32.773 32.500 -0.133 0.000 0.939 35 K HN 0.596 nan 8.250 nan 0.000 0.482 36 F N -0.327 119.598 119.950 -0.041 0.000 2.871 36 F HA 0.464 4.995 4.527 0.006 0.000 0.344 36 F C -0.749 175.047 175.800 -0.007 0.000 1.078 36 F CA -0.834 57.145 58.000 -0.034 0.000 1.149 36 F CB 0.598 39.563 39.000 -0.058 0.000 1.087 36 F HN 0.412 nan 8.300 nan 0.000 0.557 37 D N 0.094 120.387 120.400 -0.177 0.000 2.734 37 D HA 0.412 5.056 4.640 0.006 0.000 0.224 37 D C -1.626 174.605 176.300 -0.115 0.000 1.222 37 D CA -0.045 53.964 54.000 0.015 0.000 0.761 37 D CB 2.055 43.041 40.800 0.311 0.000 1.569 37 D HN 0.015 nan 8.370 nan 0.000 0.477 38 S N 1.161 116.740 115.700 -0.202 0.000 2.545 38 S HA 0.302 4.775 4.470 0.006 0.000 0.259 38 S C 0.764 175.112 174.600 -0.419 0.000 1.092 38 S CA 0.210 58.165 58.200 -0.408 0.000 1.054 38 S CB 0.365 63.433 63.200 -0.220 0.000 1.146 38 S HN 0.484 nan 8.310 nan 0.000 0.447 39 S N 4.675 119.933 115.700 -0.737 0.000 2.447 39 S HA -0.056 4.418 4.470 0.006 0.000 0.233 39 S C 1.717 176.346 174.600 0.047 0.000 1.006 39 S CA 0.343 58.402 58.200 -0.235 0.000 0.957 39 S CB -0.285 62.851 63.200 -0.106 0.000 0.773 39 S HN 0.761 nan 8.310 nan 0.000 0.507 40 R N 1.329 121.812 120.500 -0.028 0.000 2.066 40 R HA -0.035 4.309 4.340 0.006 0.000 0.232 40 R C 1.687 177.945 176.300 -0.070 0.000 1.131 40 R CA 1.558 57.595 56.100 -0.105 0.000 0.955 40 R CB -0.551 29.621 30.300 -0.214 0.000 0.851 40 R HN 0.447 nan 8.270 nan 0.000 0.432 41 D N 0.404 120.756 120.400 -0.079 0.000 2.221 41 D HA -0.140 4.504 4.640 0.006 0.000 0.204 41 D C 1.755 178.044 176.300 -0.019 0.000 0.982 41 D CA 1.120 55.088 54.000 -0.053 0.000 0.857 41 D CB -0.108 40.657 40.800 -0.059 0.000 0.934 41 D HN 0.228 nan 8.370 nan 0.000 0.475 42 R N 0.283 120.782 120.500 -0.001 0.000 2.275 42 R HA 0.052 4.396 4.340 0.006 0.000 0.199 42 R C 0.144 176.481 176.300 0.061 0.000 0.989 42 R CA 0.041 56.158 56.100 0.030 0.000 1.016 42 R CB -0.055 30.270 30.300 0.041 0.000 0.918 42 R HN 0.072 nan 8.270 nan 0.000 0.473 43 N N 1.076 119.829 118.700 0.087 0.000 2.735 43 N HA -0.183 4.561 4.740 0.006 0.000 0.248 43 N C -0.706 174.899 175.510 0.158 0.000 1.083 43 N CA 1.185 54.306 53.050 0.119 0.000 0.703 43 N CB -0.735 37.786 38.487 0.057 0.000 1.005 43 N HN 0.158 nan 8.380 nan 0.000 0.550 44 K N 0.204 120.719 120.400 0.192 0.000 2.615 44 K HA 0.429 4.752 4.320 0.006 0.000 0.249 44 K C -2.842 173.771 176.600 0.022 0.000 0.977 44 K CA -1.424 54.925 56.287 0.104 0.000 0.833 44 K CB 1.809 34.362 32.500 0.088 0.000 1.208 44 K HN -0.253 nan 8.250 nan 0.000 0.443 45 P HA 0.064 nan 4.420 nan 0.000 0.269 45 P C -1.103 176.233 177.300 0.060 0.000 1.209 45 P CA -0.212 62.708 63.100 -0.301 0.000 0.776 45 P CB 0.275 31.824 31.700 -0.252 0.000 0.876 46 F N 3.238 123.218 119.950 0.051 0.000 2.399 46 F HA 0.433 4.963 4.527 0.005 0.000 0.334 46 F C -0.032 175.900 175.800 0.219 0.000 1.097 46 F CA -0.466 57.661 58.000 0.212 0.000 1.076 46 F CB 1.004 40.277 39.000 0.455 0.000 1.162 46 F HN 0.101 nan 8.300 nan 0.000 0.495 47 K N 6.783 126.798 120.400 -0.642 0.000 2.324 47 K HA 0.563 4.886 4.320 0.006 0.000 0.253 47 K C -1.669 174.583 176.600 -0.580 0.000 0.932 47 K CA -0.691 55.305 56.287 -0.485 0.000 0.799 47 K CB 2.341 34.687 32.500 -0.257 0.000 1.154 47 K HN 0.574 nan 8.250 nan 0.000 0.425 48 F N -0.686 119.001 119.950 -0.438 0.000 2.654 48 F HA 0.496 5.026 4.527 0.004 0.000 0.308 48 F C -1.083 174.649 175.800 -0.114 0.000 1.108 48 F CA -1.375 56.456 58.000 -0.281 0.000 0.957 48 F CB 1.320 40.194 39.000 -0.209 0.000 1.309 48 F HN 0.376 nan 8.300 nan 0.000 0.446 49 M N 4.643 124.229 119.600 -0.023 0.000 2.080 49 M HA 0.467 4.950 4.480 0.006 0.000 0.350 49 M C -1.211 175.133 176.300 0.072 0.000 1.173 49 M CA -1.079 54.179 55.300 -0.069 0.000 1.052 49 M CB 0.976 33.560 32.600 -0.027 0.000 1.577 49 M HN 0.845 nan 8.290 nan 0.000 0.455 50 L N 6.481 127.701 121.223 -0.006 0.000 2.499 50 L HA 0.321 4.665 4.340 0.006 0.000 0.273 50 L C 0.986 177.913 176.870 0.095 0.000 1.195 50 L CA 2.071 56.989 54.840 0.130 0.000 0.882 50 L CB 0.589 42.683 42.059 0.059 0.000 1.133 50 L HN 1.002 nan 8.230 nan 0.000 0.483 51 G N 3.231 112.100 108.800 0.115 0.000 2.234 51 G HA2 -0.266 3.697 3.960 0.006 0.000 0.235 51 G HA3 -0.266 3.697 3.960 0.006 0.000 0.235 51 G C 0.951 175.882 174.900 0.052 0.000 0.997 51 G CA 0.324 45.464 45.100 0.066 0.000 0.623 51 G HN 0.598 nan 8.290 nan 0.000 0.514 52 K N 0.757 121.196 120.400 0.065 0.000 2.410 52 K HA 0.251 4.575 4.320 0.006 0.000 0.200 52 K C 0.898 177.522 176.600 0.040 0.000 1.023 52 K CA 0.333 56.647 56.287 0.045 0.000 1.149 52 K CB 0.171 32.695 32.500 0.041 0.000 0.859 52 K HN 0.569 nan 8.250 nan 0.000 0.514 53 Q N 0.324 120.152 119.800 0.046 0.000 2.453 53 Q HA -0.223 4.121 4.340 0.006 0.000 0.294 53 Q C -0.237 175.763 176.000 -0.000 0.000 1.295 53 Q CA 0.702 56.512 55.803 0.012 0.000 0.853 53 Q CB -1.522 27.207 28.738 -0.014 0.000 1.193 53 Q HN 0.492 nan 8.270 nan 0.000 0.461 54 E N -0.411 119.810 120.200 0.036 0.000 2.481 54 E HA 0.042 4.396 4.350 0.006 0.000 0.195 54 E C 0.938 177.504 176.600 -0.056 0.000 1.047 54 E CA 0.901 57.317 56.400 0.027 0.000 0.867 54 E CB 0.380 30.137 29.700 0.094 0.000 0.858 54 E HN 0.428 nan 8.360 nan 0.000 0.513 55 V N -1.432 118.396 119.914 -0.142 0.000 3.141 55 V HA 0.434 4.557 4.120 0.006 0.000 0.312 55 V C 0.198 176.126 176.094 -0.277 0.000 1.157 55 V CA -1.594 60.507 62.300 -0.332 0.000 1.041 55 V CB 1.451 32.908 31.823 -0.610 0.000 1.071 55 V HN 0.088 nan 8.190 nan 0.000 0.441 56 I N -0.991 119.352 120.570 -0.378 0.000 2.993 56 I HA 0.304 4.478 4.170 0.006 0.000 0.286 56 I C 1.726 177.762 176.117 -0.135 0.000 1.215 56 I CA -0.155 60.957 61.300 -0.314 0.000 1.393 56 I CB 0.233 37.977 38.000 -0.427 0.000 1.371 56 I HN 0.892 nan 8.210 nan 0.000 0.602 57 R N 3.106 123.529 120.500 -0.128 0.000 2.091 57 R HA -0.134 4.209 4.340 0.006 0.000 0.238 57 R C 2.094 178.467 176.300 0.123 0.000 1.136 57 R CA 2.026 58.085 56.100 -0.069 0.000 0.959 57 R CB -0.837 29.297 30.300 -0.277 0.000 0.856 57 R HN 1.029 nan 8.270 nan 0.000 0.437 58 G N -0.623 108.316 108.800 0.233 0.000 2.462 58 G HA2 -0.260 3.704 3.960 0.006 0.000 0.220 58 G HA3 -0.260 3.704 3.960 0.006 0.000 0.220 58 G C 0.819 175.835 174.900 0.194 0.000 1.121 58 G CA 0.539 45.829 45.100 0.316 0.000 0.758 58 G HN 0.418 nan 8.290 nan 0.000 0.559 59 W N 0.296 121.522 121.300 -0.122 0.000 2.480 59 W HA 0.208 4.875 4.660 0.012 0.000 0.299 59 W C 2.565 179.022 176.519 -0.103 0.000 1.187 59 W CA 0.898 58.110 57.345 -0.221 0.000 1.347 59 W CB -0.160 29.020 29.460 -0.466 0.000 1.121 59 W HN 0.300 nan 8.180 nan 0.000 0.533 60 E N 0.161 120.461 120.200 0.168 0.000 2.153 60 E HA -0.227 4.127 4.350 0.006 0.000 0.194 60 E C 1.679 178.367 176.600 0.147 0.000 0.988 60 E CA 1.700 58.206 56.400 0.178 0.000 0.811 60 E CB 0.007 29.779 29.700 0.119 0.000 0.746 60 E HN 0.307 nan 8.360 nan 0.000 0.466 61 E N -1.386 118.889 120.200 0.125 0.000 2.276 61 E HA 0.027 4.381 4.350 0.006 0.000 0.193 61 E C 1.865 178.503 176.600 0.062 0.000 0.983 61 E CA 0.461 56.925 56.400 0.106 0.000 0.861 61 E CB 0.286 30.079 29.700 0.156 0.000 0.817 61 E HN 0.350 nan 8.360 nan 0.000 0.485 62 G N 0.765 109.584 108.800 0.031 0.000 2.396 62 G HA2 -0.166 3.797 3.960 0.006 0.000 0.214 62 G HA3 -0.166 3.797 3.960 0.006 0.000 0.214 62 G C 1.631 176.500 174.900 -0.052 0.000 1.166 62 G CA 0.319 45.397 45.100 -0.038 0.000 0.793 62 G HN 0.090 nan 8.290 nan 0.000 0.533 63 V N 1.517 121.396 119.914 -0.058 0.000 2.809 63 V HA 0.054 4.177 4.120 0.006 0.000 0.256 63 V C 3.042 179.189 176.094 0.088 0.000 1.080 63 V CA 1.310 63.605 62.300 -0.007 0.000 1.102 63 V CB -0.265 31.603 31.823 0.074 0.000 0.705 63 V HN 0.426 nan 8.190 nan 0.000 0.475 64 A N -0.720 122.161 122.820 0.102 0.000 2.248 64 A HA -0.146 4.177 4.320 0.006 0.000 0.210 64 A C 2.008 179.667 177.584 0.125 0.000 1.174 64 A CA 1.082 53.188 52.037 0.113 0.000 0.750 64 A CB -0.265 18.786 19.000 0.084 0.000 0.780 64 A HN 0.654 nan 8.150 nan 0.000 0.478 65 Q N -1.296 118.577 119.800 0.121 0.000 2.280 65 Q HA 0.313 4.657 4.340 0.006 0.000 0.228 65 Q C 0.070 176.261 176.000 0.318 0.000 0.857 65 Q CA -0.166 55.721 55.803 0.139 0.000 0.939 65 Q CB 0.382 29.140 28.738 0.033 0.000 1.114 65 Q HN 0.645 nan 8.270 nan 0.000 0.514 66 M N 0.916 120.651 119.600 0.224 0.000 2.291 66 M HA 0.231 4.715 4.480 0.006 0.000 0.324 66 M C 0.112 176.460 176.300 0.080 0.000 1.148 66 M CA -0.358 55.022 55.300 0.134 0.000 1.104 66 M CB 1.414 34.035 32.600 0.035 0.000 1.483 66 M HN -0.085 nan 8.290 nan 0.000 0.467 67 S N 0.197 115.808 115.700 -0.147 0.000 2.621 67 S HA 0.605 5.078 4.470 0.006 0.000 0.302 67 S C -0.312 174.153 174.600 -0.226 0.000 1.093 67 S CA -1.142 56.775 58.200 -0.471 0.000 1.017 67 S CB 1.268 64.023 63.200 -0.741 0.000 1.077 67 S HN 0.465 nan 8.310 nan 0.000 0.517 68 V N 2.227 122.014 119.914 -0.213 0.000 2.681 68 V HA 0.337 4.460 4.120 0.006 0.000 0.306 68 V C 1.735 177.774 176.094 -0.092 0.000 1.077 68 V CA 1.740 63.968 62.300 -0.121 0.000 1.224 68 V CB -0.488 31.269 31.823 -0.110 0.000 0.879 68 V HN 1.609 nan 8.190 nan 0.000 0.494 69 G N 2.959 111.729 108.800 -0.049 0.000 2.213 69 G HA2 -0.256 3.707 3.960 0.006 0.000 0.236 69 G HA3 -0.256 3.707 3.960 0.006 0.000 0.236 69 G C 0.281 175.169 174.900 -0.019 0.000 0.991 69 G CA 0.369 45.452 45.100 -0.029 0.000 0.629 69 G HN 0.797 nan 8.290 nan 0.000 0.517 70 Q N 0.269 120.052 119.800 -0.028 0.000 2.340 70 Q HA 0.584 4.927 4.340 0.006 0.000 0.249 70 Q C 0.227 176.231 176.000 0.006 0.000 0.957 70 Q CA -0.472 55.324 55.803 -0.013 0.000 0.882 70 Q CB 0.455 29.184 28.738 -0.016 0.000 1.235 70 Q HN 0.444 nan 8.270 nan 0.000 0.439 71 R N 1.619 122.127 120.500 0.012 0.000 2.476 71 R HA 0.719 5.062 4.340 0.006 0.000 0.305 71 R C -1.959 174.353 176.300 0.019 0.000 0.965 71 R CA -0.182 55.932 56.100 0.023 0.000 0.867 71 R CB 1.500 31.817 30.300 0.027 0.000 1.176 71 R HN 0.651 nan 8.270 nan 0.000 0.447 72 A N 3.537 126.367 122.820 0.018 0.000 2.566 72 A HA 0.466 4.789 4.320 0.006 0.000 0.292 72 A C -1.597 176.004 177.584 0.029 0.000 1.112 72 A CA -0.893 51.154 52.037 0.017 0.000 0.707 72 A CB 1.724 20.727 19.000 0.005 0.000 1.302 72 A HN 0.651 nan 8.150 nan 0.000 0.409 73 K N 1.482 121.903 120.400 0.035 0.000 2.263 73 K HA 0.596 4.920 4.320 0.006 0.000 0.272 73 K C -1.403 175.233 176.600 0.059 0.000 1.033 73 K CA -0.277 56.045 56.287 0.059 0.000 0.884 73 K CB 0.329 32.859 32.500 0.051 0.000 1.107 73 K HN 0.603 nan 8.250 nan 0.000 0.460 74 L N 4.250 125.530 121.223 0.095 0.000 2.265 74 L HA 0.295 4.638 4.340 0.006 0.000 0.289 74 L C -0.249 176.728 176.870 0.179 0.000 1.033 74 L CA -0.668 54.225 54.840 0.090 0.000 0.814 74 L CB 1.672 43.737 42.059 0.011 0.000 1.203 74 L HN 0.636 nan 8.230 nan 0.000 0.423 75 T N 4.991 119.617 114.554 0.120 0.000 2.770 75 T HA 0.549 4.902 4.350 0.006 0.000 0.297 75 T C 0.034 174.807 174.700 0.122 0.000 0.997 75 T CA -0.194 61.982 62.100 0.127 0.000 0.949 75 T CB 0.652 69.564 68.868 0.073 0.000 0.941 75 T HN 0.282 nan 8.240 nan 0.000 0.457 76 I N 3.250 123.938 120.570 0.196 0.000 2.404 76 I HA 0.348 4.521 4.170 0.006 0.000 0.293 76 I C 0.866 177.081 176.117 0.163 0.000 0.992 76 I CA -0.854 60.559 61.300 0.188 0.000 1.149 76 I CB 1.737 39.924 38.000 0.311 0.000 1.315 76 I HN 0.580 nan 8.210 nan 0.000 0.446 77 S N 5.222 120.991 115.700 0.114 0.000 2.601 77 S HA 0.339 4.812 4.470 0.006 0.000 0.271 77 S C -1.961 172.750 174.600 0.185 0.000 1.305 77 S CA -1.092 57.182 58.200 0.123 0.000 1.022 77 S CB 1.322 64.567 63.200 0.075 0.000 0.940 77 S HN 0.371 nan 8.310 nan 0.000 0.525 78 P HA -0.226 nan 4.420 nan 0.000 0.217 78 P C 1.079 178.469 177.300 0.150 0.000 1.158 78 P CA 1.802 65.002 63.100 0.167 0.000 0.887 78 P CB -0.145 31.679 31.700 0.208 0.000 0.792 79 D N -2.388 118.123 120.400 0.185 0.000 2.350 79 D HA -0.184 4.460 4.640 0.006 0.000 0.216 79 D C 1.003 177.363 176.300 0.101 0.000 0.968 79 D CA 1.176 55.264 54.000 0.146 0.000 0.894 79 D CB -0.860 40.047 40.800 0.178 0.000 0.909 79 D HN 0.278 nan 8.370 nan 0.000 0.520 80 Y N 0.140 120.447 120.300 0.011 0.000 2.467 80 Y HA 0.511 5.066 4.550 0.007 0.000 0.250 80 Y C 1.507 177.380 175.900 -0.046 0.000 1.155 80 Y CA -0.225 57.871 58.100 -0.007 0.000 1.249 80 Y CB 0.801 39.276 38.460 0.025 0.000 1.146 80 Y HN 0.151 nan 8.280 nan 0.000 0.524 81 A N -1.469 121.376 122.820 0.042 0.000 3.191 81 A HA 0.340 4.664 4.320 0.006 0.000 0.191 81 A C -0.315 177.073 177.584 -0.327 0.000 1.221 81 A CA -0.187 51.779 52.037 -0.118 0.000 1.399 81 A CB -0.299 18.771 19.000 0.117 0.000 1.688 81 A HN 0.101 nan 8.150 nan 0.000 0.593 82 Y N 1.408 121.711 120.300 0.004 0.000 2.583 82 Y HA 0.403 4.956 4.550 0.006 0.000 0.294 82 Y C 1.768 177.637 175.900 -0.052 0.000 1.170 82 Y CA 0.089 58.172 58.100 -0.029 0.000 1.265 82 Y CB -0.437 37.999 38.460 -0.040 0.000 1.119 82 Y HN 0.933 nan 8.280 nan 0.000 0.522 83 G N 1.469 110.297 108.800 0.047 0.000 2.602 83 G HA2 -0.410 3.553 3.960 0.006 0.000 0.317 83 G HA3 -0.410 3.553 3.960 0.006 0.000 0.317 83 G C 1.497 176.286 174.900 -0.185 0.000 1.327 83 G CA 0.780 45.871 45.100 -0.016 0.000 0.971 83 G HN 0.533 nan 8.290 nan 0.000 0.540 84 A N -2.197 120.452 122.820 -0.285 0.000 1.898 84 A HA 0.117 4.441 4.320 0.006 0.000 0.216 84 A C 2.630 180.040 177.584 -0.291 0.000 1.181 84 A CA 3.020 54.728 52.037 -0.548 0.000 0.620 84 A CB -0.978 17.871 19.000 -0.252 0.000 0.819 84 A HN 1.166 nan 8.150 nan 0.000 0.442 85 T N -0.562 113.911 114.554 -0.134 0.000 2.746 85 T HA 0.301 4.655 4.350 0.006 0.000 0.267 85 T C 1.388 176.043 174.700 -0.076 0.000 1.039 85 T CA 1.517 63.569 62.100 -0.081 0.000 1.142 85 T CB -0.819 68.030 68.868 -0.031 0.000 0.866 85 T HN 1.586 nan 8.240 nan 0.000 0.444 86 G N 0.664 109.446 108.800 -0.031 0.000 2.698 86 G HA2 -0.216 3.747 3.960 0.006 0.000 0.233 86 G HA3 -0.216 3.747 3.960 0.006 0.000 0.233 86 G C -0.532 174.331 174.900 -0.063 0.000 1.352 86 G CA -0.031 45.048 45.100 -0.035 0.000 0.879 86 G HN 0.776 nan 8.290 nan 0.000 0.567 87 H N 0.765 119.650 119.070 -0.309 0.000 2.727 87 H HA 0.588 5.148 4.556 0.006 0.000 0.330 87 H C -2.378 172.806 175.328 -0.240 0.000 0.986 87 H CA -1.492 54.346 56.048 -0.350 0.000 1.251 87 H CB 1.708 31.066 29.762 -0.674 0.000 1.493 87 H HN 0.404 nan 8.280 nan 0.000 0.515 88 P HA -0.036 nan 4.420 nan 0.000 0.252 88 P C 0.832 178.008 177.300 -0.206 0.000 1.147 88 P CA 2.163 65.077 63.100 -0.310 0.000 0.779 88 P CB 0.188 31.687 31.700 -0.335 0.000 0.733 89 G N 2.840 111.566 108.800 -0.124 0.000 2.267 89 G HA2 -0.326 3.638 3.960 0.006 0.000 0.257 89 G HA3 -0.326 3.638 3.960 0.006 0.000 0.257 89 G C 0.792 175.662 174.900 -0.050 0.000 0.998 89 G CA 0.399 45.457 45.100 -0.071 0.000 0.620 89 G HN 0.504 nan 8.290 nan 0.000 0.529 90 I N -0.343 120.189 120.570 -0.063 0.000 3.366 90 I HA 0.401 4.575 4.170 0.006 0.000 0.267 90 I C 0.854 176.848 176.117 -0.205 0.000 1.149 90 I CA 0.263 61.512 61.300 -0.085 0.000 1.436 90 I CB 0.341 38.302 38.000 -0.065 0.000 1.379 90 I HN 0.018 nan 8.210 nan 0.000 0.460 91 I N 2.622 123.029 120.570 -0.272 0.000 2.382 91 I HA 0.323 4.497 4.170 0.006 0.000 0.286 91 I C -2.454 173.552 176.117 -0.186 0.000 1.002 91 I CA -1.943 59.157 61.300 -0.333 0.000 1.135 91 I CB 1.719 39.387 38.000 -0.553 0.000 1.288 91 I HN -0.245 nan 8.210 nan 0.000 0.448 92 P HA 0.047 nan 4.420 nan 0.000 0.268 92 P C -2.381 174.885 177.300 -0.056 0.000 1.208 92 P CA -0.676 62.384 63.100 -0.066 0.000 0.777 92 P CB -0.164 31.518 31.700 -0.030 0.000 0.875 93 P HA -0.054 nan 4.420 nan 0.000 0.272 93 P C -0.184 177.088 177.300 -0.045 0.000 1.223 93 P CA 0.468 63.501 63.100 -0.112 0.000 0.784 93 P CB 0.184 31.813 31.700 -0.118 0.000 0.923 94 H N -2.015 117.076 119.070 0.036 0.000 2.713 94 H HA -0.173 4.386 4.556 0.006 0.000 0.311 94 H C 0.204 175.558 175.328 0.043 0.000 1.175 94 H CA 0.934 57.007 56.048 0.041 0.000 1.143 94 H CB -1.926 27.854 29.762 0.030 0.000 1.434 94 H HN 0.613 nan 8.280 nan 0.000 0.418 95 A N 0.784 123.671 122.820 0.111 0.000 2.301 95 A HA 0.531 4.855 4.320 0.006 0.000 0.312 95 A C 0.634 178.286 177.584 0.114 0.000 1.182 95 A CA -0.258 51.832 52.037 0.088 0.000 0.826 95 A CB 0.858 19.873 19.000 0.024 0.000 1.134 95 A HN 0.220 nan 8.150 nan 0.000 0.501 96 T N 3.444 118.062 114.554 0.106 0.000 2.767 96 T HA 0.502 4.856 4.350 0.006 0.000 0.288 96 T C -0.082 174.697 174.700 0.132 0.000 0.963 96 T CA 0.082 62.255 62.100 0.120 0.000 1.019 96 T CB 0.015 68.939 68.868 0.095 0.000 0.923 96 T HN 0.435 nan 8.240 nan 0.000 0.468 97 L N 3.101 124.436 121.223 0.186 0.000 2.334 97 L HA 0.739 5.082 4.340 0.006 0.000 0.275 97 L C -0.460 176.522 176.870 0.187 0.000 1.036 97 L CA -1.193 53.770 54.840 0.205 0.000 0.807 97 L CB 1.560 43.822 42.059 0.339 0.000 1.231 97 L HN 0.269 nan 8.230 nan 0.000 0.438 98 V N 2.384 122.333 119.914 0.058 0.000 2.407 98 V HA 0.438 4.561 4.120 0.006 0.000 0.291 98 V C -0.719 175.339 176.094 -0.058 0.000 1.018 98 V CA -0.337 62.002 62.300 0.066 0.000 0.842 98 V CB 1.466 33.311 31.823 0.038 0.000 0.996 98 V HN 0.387 nan 8.190 nan 0.000 0.426 99 F N 2.367 122.408 119.950 0.152 0.000 2.480 99 F HA 0.491 5.021 4.527 0.004 0.000 0.329 99 F C 0.302 176.154 175.800 0.087 0.000 1.091 99 F CA -0.662 57.435 58.000 0.161 0.000 0.972 99 F CB 1.733 40.890 39.000 0.261 0.000 1.150 99 F HN 0.401 nan 8.300 nan 0.000 0.467 100 D N 3.221 123.801 120.400 0.300 0.000 2.427 100 D HA 0.391 5.034 4.640 0.006 0.000 0.226 100 D C -1.240 175.194 176.300 0.224 0.000 1.076 100 D CA 0.012 54.120 54.000 0.179 0.000 0.849 100 D CB 1.160 42.026 40.800 0.110 0.000 1.052 100 D HN 0.205 nan 8.370 nan 0.000 0.515 101 V N 3.508 123.498 119.914 0.128 0.000 2.628 101 V HA 0.457 4.581 4.120 0.006 0.000 0.306 101 V C -0.033 176.101 176.094 0.067 0.000 1.045 101 V CA -0.854 61.494 62.300 0.081 0.000 0.905 101 V CB 1.965 33.677 31.823 -0.184 0.000 0.997 101 V HN 0.530 nan 8.190 nan 0.000 0.436 102 E N 2.993 123.264 120.200 0.118 0.000 2.265 102 E HA 0.410 4.763 4.350 0.006 0.000 0.262 102 E C -1.585 175.076 176.600 0.102 0.000 0.889 102 E CA -0.845 55.615 56.400 0.100 0.000 0.789 102 E CB 1.795 31.572 29.700 0.127 0.000 1.221 102 E HN 0.593 nan 8.360 nan 0.000 0.414 103 L N 6.881 128.133 121.223 0.047 0.000 2.385 103 L HA 0.213 4.556 4.340 0.006 0.000 0.285 103 L C 0.223 177.106 176.870 0.022 0.000 1.125 103 L CA 0.337 55.196 54.840 0.032 0.000 0.890 103 L CB 0.088 42.144 42.059 -0.005 0.000 1.251 103 L HN 0.857 nan 8.230 nan 0.000 0.445 104 L N 4.218 125.465 121.223 0.040 0.000 2.027 104 L HA -0.033 4.311 4.340 0.006 0.000 0.206 104 L C 0.950 177.816 176.870 -0.007 0.000 1.074 104 L CA 1.227 56.084 54.840 0.029 0.000 0.745 104 L CB -0.536 41.549 42.059 0.043 0.000 0.898 104 L HN 0.738 nan 8.230 nan 0.000 0.433 105 K N -1.325 119.059 120.400 -0.027 0.000 2.755 105 K HA 0.536 4.859 4.320 0.006 0.000 0.294 105 K C -1.581 174.976 176.600 -0.071 0.000 1.060 105 K CA -0.867 55.392 56.287 -0.046 0.000 0.845 105 K CB 1.221 33.698 32.500 -0.038 0.000 1.539 105 K HN -0.150 nan 8.250 nan 0.000 0.379 106 L N 0.479 121.658 121.223 -0.074 0.000 2.341 106 L HA 0.602 4.945 4.340 0.006 0.000 0.267 106 L C -0.509 176.313 176.870 -0.080 0.000 1.009 106 L CA -0.819 53.966 54.840 -0.092 0.000 0.819 106 L CB 2.134 44.145 42.059 -0.081 0.000 1.323 106 L HN 0.756 nan 8.230 nan 0.000 0.425 107 E N 0.000 120.146 120.200 -0.090 0.000 2.725 107 E HA 0.000 4.354 4.350 0.006 0.000 0.291 107 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 107 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440