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_G 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.535 174.900 -0.609 0.000 0.946 1 G CA 0.000 44.306 45.100 -1.323 0.000 0.502 2 V N 0.821 120.489 119.914 -0.410 0.000 2.735 2 V HA 0.768 4.889 4.120 0.001 0.000 0.310 2 V C -1.346 174.693 176.094 -0.091 0.000 1.061 2 V CA -0.501 61.713 62.300 -0.143 0.000 0.913 2 V CB 1.772 33.567 31.823 -0.047 0.000 1.005 2 V HN 0.720 nan 8.190 nan 0.000 0.428 3 Q N 4.121 123.898 119.800 -0.039 0.000 2.312 3 Q HA 0.691 5.032 4.340 0.001 0.000 0.263 3 Q C -1.416 174.581 176.000 -0.005 0.000 0.995 3 Q CA -0.748 55.040 55.803 -0.024 0.000 0.853 3 Q CB 2.648 31.379 28.738 -0.012 0.000 1.300 3 Q HN 0.639 nan 8.270 nan 0.000 0.448 4 V N 2.494 122.404 119.914 -0.007 0.000 2.378 4 V HA 0.291 4.411 4.120 0.001 0.000 0.288 4 V C -0.567 175.531 176.094 0.008 0.000 1.016 4 V CA -0.633 61.667 62.300 -0.000 0.000 0.840 4 V CB 1.464 33.285 31.823 -0.003 0.000 0.994 4 V HN 0.742 nan 8.190 nan 0.000 0.431 5 E N 2.550 122.759 120.200 0.014 0.000 2.155 5 E HA 0.400 4.751 4.350 0.001 0.000 0.264 5 E C -0.494 176.117 176.600 0.018 0.000 0.886 5 E CA -0.542 55.867 56.400 0.016 0.000 0.752 5 E CB 1.852 31.562 29.700 0.017 0.000 1.133 5 E HN 0.606 nan 8.360 nan 0.000 0.414 6 T N 3.072 117.637 114.554 0.018 0.000 2.919 6 T HA 0.142 4.492 4.350 0.001 0.000 0.302 6 T C 1.172 175.882 174.700 0.017 0.000 1.031 6 T CA 0.274 62.386 62.100 0.019 0.000 1.127 6 T CB 0.476 69.357 68.868 0.021 0.000 0.952 6 T HN 0.426 nan 8.240 nan 0.000 0.540 7 I N 0.884 121.464 120.570 0.017 0.000 3.718 7 I HA 0.180 4.350 4.170 0.001 0.000 0.297 7 I C 0.977 177.101 176.117 0.012 0.000 1.220 7 I CA 0.194 61.503 61.300 0.015 0.000 1.381 7 I CB 0.692 38.703 38.000 0.018 0.000 1.238 7 I HN 0.463 nan 8.210 nan 0.000 0.448 8 S N 0.594 116.301 115.700 0.012 0.000 2.649 8 S HA 0.427 4.898 4.470 0.001 0.000 0.274 8 S C -2.701 171.902 174.600 0.006 0.000 1.176 8 S CA -1.106 57.099 58.200 0.008 0.000 0.988 8 S CB 1.451 64.656 63.200 0.008 0.000 1.071 8 S HN -0.238 nan 8.310 nan 0.000 0.478 9 P HA 0.266 nan 4.420 nan 0.000 0.266 9 P C 0.249 177.540 177.300 -0.014 0.000 1.195 9 P CA 0.092 63.191 63.100 -0.001 0.000 0.768 9 P CB 0.545 32.245 31.700 0.000 0.000 0.838 10 G N 1.546 110.329 108.800 -0.029 0.000 2.606 10 G HA2 0.193 4.154 3.960 0.001 0.000 0.262 10 G HA3 0.193 4.154 3.960 0.001 0.000 0.262 10 G C 0.306 175.162 174.900 -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 -2.095 118.239 120.400 -0.110 0.000 2.363 11 D HA 0.164 4.805 4.640 0.001 0.000 0.220 11 D C 1.694 177.928 176.300 -0.110 0.000 0.994 11 D CA 1.047 54.987 54.000 -0.099 0.000 0.890 11 D CB -0.239 40.498 40.800 -0.105 0.000 0.906 11 D HN 1.130 nan 8.370 nan 0.000 0.530 12 G N 1.185 109.894 108.800 -0.151 0.000 2.179 12 G HA2 -0.408 3.553 3.960 0.001 0.000 0.260 12 G HA3 -0.408 3.553 3.960 0.001 0.000 0.260 12 G C 1.149 175.962 174.900 -0.144 0.000 0.977 12 G CA 0.630 45.672 45.100 -0.097 0.000 0.641 12 G HN 0.665 nan 8.290 nan 0.000 0.533 13 R N -1.679 118.619 120.500 -0.337 0.000 2.612 13 R HA 0.258 4.599 4.340 0.001 0.000 0.260 13 R C 0.110 176.149 176.300 -0.434 0.000 0.943 13 R CA 0.670 56.625 56.100 -0.240 0.000 1.036 13 R CB -0.112 30.173 30.300 -0.025 0.000 1.520 13 R HN 0.204 nan 8.270 nan 0.000 0.563 14 T N 2.498 116.721 114.554 -0.552 0.000 2.997 14 T HA 0.378 4.728 4.350 0.001 0.000 0.311 14 T C -1.013 173.398 174.700 -0.481 0.000 1.079 14 T CA -0.216 61.670 62.100 -0.357 0.000 0.982 14 T CB -0.264 68.476 68.868 -0.214 0.000 1.032 14 T HN 0.012 nan 8.240 nan 0.000 0.581 15 F N 4.286 124.228 119.950 -0.014 0.000 2.421 15 F HA 0.404 4.931 4.527 0.001 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 0.664 39.659 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 -1.095 176.246 177.300 0.070 0.000 1.200 16 P CA -0.082 63.049 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 1.961 122.380 120.400 0.031 0.000 2.281 17 K HA 0.396 4.717 4.320 0.001 0.000 0.242 17 K C 0.324 176.932 176.600 0.013 0.000 0.971 17 K CA -0.973 55.332 56.287 0.030 0.000 0.834 17 K CB 1.754 34.269 32.500 0.025 0.000 1.181 17 K HN 0.324 nan 8.250 nan 0.000 0.435 18 R N 0.416 120.928 120.500 0.019 0.000 2.537 18 R HA -0.008 4.333 4.340 0.001 0.000 0.281 18 R C 0.890 177.191 176.300 0.001 0.000 0.988 18 R CA 1.261 57.371 56.100 0.016 0.000 1.077 18 R CB -0.137 30.173 30.300 0.018 0.000 0.932 18 R HN 1.054 nan 8.270 nan 0.000 0.409 19 G N 1.623 110.420 108.800 -0.006 0.000 2.284 19 G HA2 -0.283 3.677 3.960 0.001 0.000 0.230 19 G HA3 -0.283 3.677 3.960 0.001 0.000 0.230 19 G C 0.131 175.007 174.900 -0.040 0.000 1.021 19 G CA -0.280 44.810 45.100 -0.017 0.000 0.619 19 G HN 0.578 nan 8.290 nan 0.000 0.510 20 Q N 0.796 120.565 119.800 -0.052 0.000 2.368 20 Q HA 0.530 4.871 4.340 0.001 0.000 0.237 20 Q C -0.383 175.530 176.000 -0.145 0.000 0.987 20 Q CA 0.385 56.138 55.803 -0.083 0.000 0.896 20 Q CB 0.837 29.530 28.738 -0.075 0.000 1.241 20 Q HN 0.192 nan 8.270 nan 0.000 0.485 21 T N 1.593 116.047 114.554 -0.166 0.000 2.749 21 T HA 0.266 4.616 4.350 0.001 0.000 0.287 21 T C -0.475 174.036 174.700 -0.315 0.000 0.970 21 T CA -0.499 61.452 62.100 -0.250 0.000 0.980 21 T CB 0.163 68.921 68.868 -0.182 0.000 0.924 21 T HN 0.555 nan 8.240 nan 0.000 0.456 22 C N 3.826 122.791 119.300 -0.558 0.000 2.388 22 C HA 0.627 5.087 4.460 0.001 0.000 0.362 22 C C 0.478 175.253 174.990 -0.357 0.000 1.266 22 C CA -0.894 57.824 59.018 -0.500 0.000 2.028 22 C CB 0.017 27.288 27.740 -0.781 0.000 2.440 22 C HN 0.614 nan 8.230 nan 0.000 0.547 23 V N 4.537 124.357 119.914 -0.157 0.000 2.409 23 V HA 0.714 4.835 4.120 0.001 0.000 0.291 23 V C 0.093 176.210 176.094 0.039 0.000 1.020 23 V CA -0.132 62.130 62.300 -0.064 0.000 0.848 23 V CB 1.289 33.072 31.823 -0.066 0.000 0.990 23 V HN 0.864 nan 8.190 nan 0.000 0.430 24 V N 1.654 121.665 119.914 0.163 0.000 3.182 24 V HA 0.725 4.846 4.120 0.001 0.000 0.308 24 V C -1.352 174.893 176.094 0.253 0.000 1.240 24 V CA -0.704 61.746 62.300 0.249 0.000 1.063 24 V CB 2.679 34.744 31.823 0.403 0.000 1.076 24 V HN 0.782 nan 8.190 nan 0.000 0.446 25 H N 1.165 120.426 119.070 0.319 0.000 2.667 25 H HA 0.747 5.304 4.556 0.001 0.000 0.353 25 H C -1.494 174.031 175.328 0.329 0.000 1.072 25 H CA -0.016 56.187 56.048 0.258 0.000 1.214 25 H CB 1.770 31.606 29.762 0.124 0.000 1.600 25 H HN 0.922 nan 8.280 nan 0.000 0.527 26 Y N -0.199 120.345 120.300 0.405 0.000 2.677 26 Y HA 0.704 5.255 4.550 0.001 0.000 0.334 26 Y C -1.240 174.810 175.900 0.250 0.000 1.154 26 Y CA -0.966 57.348 58.100 0.356 0.000 1.070 26 Y CB 1.466 40.271 38.460 0.575 0.000 1.294 26 Y HN 0.361 nan 8.280 nan 0.000 0.475 27 T N 1.319 116.097 114.554 0.373 0.000 3.293 27 T HA 0.572 4.923 4.350 0.001 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 0.078 0.000 1.041 27 T CB 1.077 69.930 68.868 -0.024 0.000 1.058 27 T HN 1.158 nan 8.240 nan 0.000 0.453 28 G N 2.907 111.508 108.800 -0.332 0.000 2.379 28 G HA2 0.757 4.718 3.960 0.001 0.000 0.327 28 G HA3 0.757 4.718 3.960 0.001 0.000 0.327 28 G C -0.762 173.290 174.900 -1.414 0.000 1.145 28 G CA -0.613 43.748 45.100 -1.233 0.000 0.905 28 G HN 0.590 nan 8.290 nan 0.000 0.466 29 M N 1.084 120.217 119.600 -0.779 0.000 2.593 29 M HA 0.441 4.921 4.480 0.001 0.000 0.290 29 M C -0.477 175.914 176.300 0.153 0.000 1.244 29 M CA -0.654 54.501 55.300 -0.242 0.000 0.857 29 M CB 2.537 35.054 32.600 -0.138 0.000 1.738 29 M HN 0.204 nan 8.290 nan 0.000 0.461 30 L N 0.655 122.006 121.223 0.213 0.000 2.454 30 L HA 0.292 4.633 4.340 0.001 0.000 0.256 30 L C 1.385 178.306 176.870 0.085 0.000 1.136 30 L CA -0.386 54.553 54.840 0.164 0.000 0.804 30 L CB 0.479 42.610 42.059 0.120 0.000 1.181 30 L HN 0.795 nan 8.230 nan 0.000 0.469 31 E N 0.698 120.939 120.200 0.070 0.000 2.130 31 E HA -0.274 4.077 4.350 0.001 0.000 0.196 31 E C 1.067 177.689 176.600 0.037 0.000 0.998 31 E CA 1.995 58.425 56.400 0.050 0.000 0.806 31 E CB -0.102 29.627 29.700 0.047 0.000 0.738 31 E HN 0.783 nan 8.360 nan 0.000 0.459 32 D N -1.241 119.181 120.400 0.036 0.000 2.378 32 D HA 0.002 4.642 4.640 0.001 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 0.236 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 3.661 3.960 0.001 0.000 0.244 33 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 33 G C 0.065 174.966 174.900 0.002 0.000 0.982 33 G CA -0.084 45.020 45.100 0.006 0.000 0.641 33 G HN 0.431 nan 8.290 nan 0.000 0.527 34 K N 1.036 121.450 120.400 0.024 0.000 2.312 34 K HA 0.370 4.690 4.320 0.001 0.000 0.287 34 K C 0.580 177.197 176.600 0.028 0.000 1.062 34 K CA -0.399 55.904 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 2.771 123.150 120.400 -0.034 0.000 2.355 35 K HA 0.027 4.348 4.320 0.001 0.000 0.270 35 K C -0.026 176.547 176.600 -0.044 0.000 1.003 35 K CA 0.010 56.215 56.287 -0.137 0.000 0.957 35 K CB 0.353 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 -0.320 119.606 119.950 -0.041 0.000 2.871 36 F HA 0.465 4.992 4.527 0.001 0.000 0.344 36 F C -0.749 175.047 175.800 -0.007 0.000 1.078 36 F CA -0.834 57.146 58.000 -0.034 0.000 1.149 36 F CB 0.597 39.563 39.000 -0.057 0.000 1.087 36 F HN 0.413 nan 8.300 nan 0.000 0.557 37 D N 0.090 120.384 120.400 -0.177 0.000 2.734 37 D HA 0.412 5.052 4.640 0.001 0.000 0.224 37 D C -1.627 174.604 176.300 -0.115 0.000 1.222 37 D CA -0.045 53.964 54.000 0.015 0.000 0.761 37 D CB 2.050 43.038 40.800 0.312 0.000 1.569 37 D HN 0.015 nan 8.370 nan 0.000 0.477 38 S N 1.163 116.742 115.700 -0.203 0.000 2.545 38 S HA 0.302 4.773 4.470 0.001 0.000 0.259 38 S C 0.766 175.113 174.600 -0.420 0.000 1.092 38 S CA 0.211 58.165 58.200 -0.410 0.000 1.054 38 S CB 0.367 63.434 63.200 -0.221 0.000 1.146 38 S HN 0.485 nan 8.310 nan 0.000 0.447 39 S N 4.677 119.934 115.700 -0.738 0.000 2.447 39 S HA -0.056 4.414 4.470 0.001 0.000 0.233 39 S C 1.718 176.346 174.600 0.047 0.000 1.006 39 S CA 0.346 58.405 58.200 -0.235 0.000 0.957 39 S CB -0.285 62.852 63.200 -0.105 0.000 0.773 39 S HN 0.761 nan 8.310 nan 0.000 0.507 40 R N 1.327 121.810 120.500 -0.029 0.000 2.066 40 R HA -0.035 4.306 4.340 0.001 0.000 0.232 40 R C 1.688 177.946 176.300 -0.070 0.000 1.131 40 R CA 1.557 57.594 56.100 -0.105 0.000 0.955 40 R CB -0.550 29.622 30.300 -0.215 0.000 0.851 40 R HN 0.448 nan 8.270 nan 0.000 0.432 41 D N 0.406 120.758 120.400 -0.079 0.000 2.182 41 D HA -0.140 4.501 4.640 0.001 0.000 0.201 41 D C 1.757 178.046 176.300 -0.019 0.000 0.986 41 D CA 1.120 55.088 54.000 -0.053 0.000 0.847 41 D CB -0.109 40.655 40.800 -0.059 0.000 0.942 41 D HN 0.228 nan 8.370 nan 0.000 0.467 42 R N 0.288 120.787 120.500 -0.001 0.000 2.275 42 R HA 0.051 4.392 4.340 0.001 0.000 0.199 42 R C 0.145 176.482 176.300 0.061 0.000 0.989 42 R CA 0.044 56.162 56.100 0.030 0.000 1.016 42 R CB -0.059 30.265 30.300 0.041 0.000 0.918 42 R HN 0.074 nan 8.270 nan 0.000 0.473 43 N N 1.072 119.824 118.700 0.087 0.000 2.735 43 N HA -0.183 4.558 4.740 0.001 0.000 0.248 43 N C -0.704 174.901 175.510 0.158 0.000 1.083 43 N CA 1.186 54.307 53.050 0.119 0.000 0.703 43 N CB -0.734 37.787 38.487 0.057 0.000 1.005 43 N HN 0.159 nan 8.380 nan 0.000 0.550 44 K N 0.206 120.720 120.400 0.191 0.000 2.615 44 K HA 0.429 4.750 4.320 0.001 0.000 0.249 44 K C -2.842 173.771 176.600 0.021 0.000 0.977 44 K CA -1.428 54.921 56.287 0.103 0.000 0.833 44 K CB 1.810 34.363 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 -1.104 176.232 177.300 0.061 0.000 1.209 45 P CA -0.212 62.708 63.100 -0.300 0.000 0.776 45 P CB 0.275 31.823 31.700 -0.252 0.000 0.876 46 F N 3.240 123.221 119.950 0.051 0.000 2.399 46 F HA 0.433 4.961 4.527 0.000 0.000 0.334 46 F C -0.034 175.898 175.800 0.219 0.000 1.097 46 F CA -0.472 57.655 58.000 0.213 0.000 1.076 46 F CB 1.006 40.279 39.000 0.455 0.000 1.162 46 F HN 0.101 nan 8.300 nan 0.000 0.495 47 K N 6.791 126.807 120.400 -0.640 0.000 2.324 47 K HA 0.562 4.883 4.320 0.001 0.000 0.253 47 K C -1.668 174.586 176.600 -0.578 0.000 0.932 47 K CA -0.690 55.307 56.287 -0.483 0.000 0.799 47 K CB 2.337 34.683 32.500 -0.256 0.000 1.154 47 K HN 0.574 nan 8.250 nan 0.000 0.425 48 F N -0.681 119.007 119.950 -0.437 0.000 2.654 48 F HA 0.497 5.024 4.527 0.001 0.000 0.308 48 F C -1.082 174.649 175.800 -0.114 0.000 1.108 48 F CA -1.377 56.455 58.000 -0.281 0.000 0.957 48 F CB 1.322 40.197 39.000 -0.210 0.000 1.309 48 F HN 0.376 nan 8.300 nan 0.000 0.446 49 M N 4.640 124.225 119.600 -0.025 0.000 2.080 49 M HA 0.467 4.948 4.480 0.001 0.000 0.350 49 M C -1.212 175.131 176.300 0.071 0.000 1.173 49 M CA -1.080 54.178 55.300 -0.071 0.000 1.052 49 M CB 0.979 33.562 32.600 -0.028 0.000 1.577 49 M HN 0.845 nan 8.290 nan 0.000 0.455 50 L N 6.480 127.699 121.223 -0.008 0.000 2.499 50 L HA 0.321 4.662 4.340 0.001 0.000 0.273 50 L C 0.986 177.913 176.870 0.094 0.000 1.195 50 L CA 2.071 56.988 54.840 0.129 0.000 0.882 50 L CB 0.589 42.683 42.059 0.058 0.000 1.133 50 L HN 1.002 nan 8.230 nan 0.000 0.483 51 G N 3.232 112.101 108.800 0.115 0.000 2.234 51 G HA2 -0.266 3.694 3.960 0.001 0.000 0.235 51 G HA3 -0.266 3.694 3.960 0.001 0.000 0.235 51 G C 0.950 175.882 174.900 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 0.759 121.198 120.400 0.065 0.000 2.410 52 K HA 0.251 4.572 4.320 0.001 0.000 0.200 52 K C 0.897 177.521 176.600 0.040 0.000 1.023 52 K CA 0.331 56.645 56.287 0.044 0.000 1.149 52 K CB 0.170 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 0.328 120.156 119.800 0.046 0.000 2.453 53 Q HA -0.223 4.118 4.340 0.001 0.000 0.294 53 Q C -0.236 175.764 176.000 -0.001 0.000 1.295 53 Q CA 0.702 56.513 55.803 0.012 0.000 0.853 53 Q CB -1.519 27.210 28.738 -0.014 0.000 1.193 53 Q HN 0.492 nan 8.270 nan 0.000 0.461 54 E N -0.414 119.807 120.200 0.036 0.000 2.481 54 E HA 0.042 4.393 4.350 0.001 0.000 0.195 54 E C 0.938 177.504 176.600 -0.057 0.000 1.047 54 E CA 0.901 57.317 56.400 0.027 0.000 0.867 54 E CB 0.381 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 -1.424 118.405 119.914 -0.142 0.000 3.141 55 V HA 0.434 4.555 4.120 0.001 0.000 0.312 55 V C 0.199 176.126 176.094 -0.278 0.000 1.157 55 V CA -1.593 60.508 62.300 -0.332 0.000 1.041 55 V CB 1.453 32.909 31.823 -0.611 0.000 1.071 55 V HN 0.088 nan 8.190 nan 0.000 0.441 56 I N -0.984 119.358 120.570 -0.379 0.000 2.993 56 I HA 0.304 4.475 4.170 0.001 0.000 0.286 56 I C 1.727 177.763 176.117 -0.136 0.000 1.215 56 I CA -0.155 60.957 61.300 -0.314 0.000 1.393 56 I CB 0.232 37.975 38.000 -0.429 0.000 1.371 56 I HN 0.893 nan 8.210 nan 0.000 0.602 57 R N 3.095 123.518 120.500 -0.129 0.000 2.091 57 R HA -0.135 4.206 4.340 0.001 0.000 0.238 57 R C 2.095 178.468 176.300 0.122 0.000 1.136 57 R CA 2.030 58.088 56.100 -0.069 0.000 0.959 57 R CB -0.841 29.293 30.300 -0.278 0.000 0.856 57 R HN 1.029 nan 8.270 nan 0.000 0.437 58 G N -0.624 108.316 108.800 0.232 0.000 2.462 58 G HA2 -0.260 3.701 3.960 0.001 0.000 0.220 58 G HA3 -0.260 3.701 3.960 0.001 0.000 0.220 58 G C 0.820 175.837 174.900 0.194 0.000 1.121 58 G CA 0.544 45.833 45.100 0.316 0.000 0.758 58 G HN 0.419 nan 8.290 nan 0.000 0.559 59 W N 0.294 121.521 121.300 -0.122 0.000 2.480 59 W HA 0.208 4.869 4.660 0.002 0.000 0.299 59 W C 2.566 179.023 176.519 -0.103 0.000 1.187 59 W CA 0.900 58.112 57.345 -0.222 0.000 1.347 59 W CB -0.158 29.022 29.460 -0.467 0.000 1.121 59 W HN 0.299 nan 8.180 nan 0.000 0.533 60 E N 0.159 120.460 120.200 0.168 0.000 2.153 60 E HA -0.227 4.124 4.350 0.001 0.000 0.194 60 E C 1.680 178.368 176.600 0.147 0.000 0.988 60 E CA 1.699 58.206 56.400 0.178 0.000 0.811 60 E CB 0.008 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 -1.385 118.890 120.200 0.126 0.000 2.276 61 E HA 0.027 4.378 4.350 0.001 0.000 0.193 61 E C 1.866 178.504 176.600 0.063 0.000 0.983 61 E CA 0.462 56.926 56.400 0.106 0.000 0.861 61 E CB 0.283 30.077 29.700 0.156 0.000 0.817 61 E HN 0.350 nan 8.360 nan 0.000 0.485 62 G N 0.766 109.585 108.800 0.032 0.000 2.396 62 G HA2 -0.167 3.794 3.960 0.001 0.000 0.214 62 G HA3 -0.167 3.794 3.960 0.001 0.000 0.214 62 G C 1.631 176.500 174.900 -0.051 0.000 1.166 62 G CA 0.322 45.400 45.100 -0.037 0.000 0.793 62 G HN 0.091 nan 8.290 nan 0.000 0.533 63 V N 1.516 121.396 119.914 -0.057 0.000 2.809 63 V HA 0.055 4.175 4.120 0.001 0.000 0.256 63 V C 3.041 179.189 176.094 0.089 0.000 1.080 63 V CA 1.307 63.604 62.300 -0.006 0.000 1.102 63 V CB -0.264 31.604 31.823 0.075 0.000 0.705 63 V HN 0.426 nan 8.190 nan 0.000 0.475 64 A N -0.718 122.164 122.820 0.103 0.000 2.248 64 A HA -0.146 4.174 4.320 0.001 0.000 0.210 64 A C 2.007 179.667 177.584 0.126 0.000 1.174 64 A CA 1.082 53.187 52.037 0.114 0.000 0.750 64 A CB -0.265 18.785 19.000 0.084 0.000 0.780 64 A HN 0.654 nan 8.150 nan 0.000 0.478 65 Q N -1.297 118.576 119.800 0.122 0.000 2.280 65 Q HA 0.313 4.654 4.340 0.001 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 0.140 0.000 0.939 65 Q CB 0.383 29.142 28.738 0.034 0.000 1.114 65 Q HN 0.645 nan 8.270 nan 0.000 0.514 66 M N 0.914 120.649 119.600 0.224 0.000 2.291 66 M HA 0.232 4.712 4.480 0.001 0.000 0.324 66 M C 0.112 176.460 176.300 0.080 0.000 1.148 66 M CA -0.359 55.021 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 -0.086 nan 8.290 nan 0.000 0.467 67 S N 0.193 115.804 115.700 -0.147 0.000 2.621 67 S HA 0.605 5.076 4.470 0.001 0.000 0.302 67 S C -0.313 174.152 174.600 -0.226 0.000 1.093 67 S CA -1.141 56.776 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 0.464 nan 8.310 nan 0.000 0.517 68 V N 2.230 122.016 119.914 -0.213 0.000 2.681 68 V HA 0.337 4.458 4.120 0.001 0.000 0.306 68 V C 1.736 177.775 176.094 -0.092 0.000 1.077 68 V CA 1.740 63.968 62.300 -0.121 0.000 1.224 68 V CB -0.484 31.273 31.823 -0.110 0.000 0.879 68 V HN 1.610 nan 8.190 nan 0.000 0.494 69 G N 2.956 111.726 108.800 -0.049 0.000 2.213 69 G HA2 -0.257 3.704 3.960 0.001 0.000 0.236 69 G HA3 -0.257 3.704 3.960 0.001 0.000 0.236 69 G C 0.282 175.170 174.900 -0.019 0.000 0.991 69 G CA 0.370 45.453 45.100 -0.029 0.000 0.629 69 G HN 0.798 nan 8.290 nan 0.000 0.517 70 Q N 0.272 120.055 119.800 -0.028 0.000 2.340 70 Q HA 0.582 4.923 4.340 0.001 0.000 0.249 70 Q C 0.230 176.234 176.000 0.006 0.000 0.957 70 Q CA -0.469 55.327 55.803 -0.013 0.000 0.882 70 Q CB 0.454 29.182 28.738 -0.016 0.000 1.235 70 Q HN 0.444 nan 8.270 nan 0.000 0.439 71 R N 1.621 122.128 120.500 0.013 0.000 2.476 71 R HA 0.718 5.059 4.340 0.001 0.000 0.305 71 R C -1.957 174.355 176.300 0.019 0.000 0.965 71 R CA -0.182 55.932 56.100 0.023 0.000 0.867 71 R CB 1.499 31.815 30.300 0.027 0.000 1.176 71 R HN 0.651 nan 8.270 nan 0.000 0.447 72 A N 3.539 126.369 122.820 0.018 0.000 2.566 72 A HA 0.466 4.787 4.320 0.001 0.000 0.292 72 A C -1.596 176.005 177.584 0.029 0.000 1.112 72 A CA -0.892 51.155 52.037 0.017 0.000 0.707 72 A CB 1.724 20.728 19.000 0.006 0.000 1.302 72 A HN 0.651 nan 8.150 nan 0.000 0.409 73 K N 1.484 121.905 120.400 0.035 0.000 2.263 73 K HA 0.596 4.917 4.320 0.001 0.000 0.272 73 K C -1.403 175.233 176.600 0.059 0.000 1.033 73 K CA -0.278 56.044 56.287 0.059 0.000 0.884 73 K CB 0.330 32.861 32.500 0.051 0.000 1.107 73 K HN 0.604 nan 8.250 nan 0.000 0.460 74 L N 4.248 125.528 121.223 0.095 0.000 2.265 74 L HA 0.295 4.636 4.340 0.001 0.000 0.289 74 L C -0.249 176.728 176.870 0.179 0.000 1.033 74 L CA -0.668 54.226 54.840 0.090 0.000 0.814 74 L CB 1.671 43.737 42.059 0.012 0.000 1.203 74 L HN 0.636 nan 8.230 nan 0.000 0.423 75 T N 4.992 119.618 114.554 0.120 0.000 2.770 75 T HA 0.549 4.900 4.350 0.001 0.000 0.297 75 T C 0.033 174.807 174.700 0.122 0.000 0.997 75 T CA -0.194 61.982 62.100 0.127 0.000 0.949 75 T CB 0.653 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 4.518 4.170 0.001 0.000 0.293 76 I C 0.866 177.081 176.117 0.163 0.000 0.992 76 I CA -0.855 60.558 61.300 0.188 0.000 1.149 76 I CB 1.739 39.925 38.000 0.311 0.000 1.315 76 I HN 0.580 nan 8.210 nan 0.000 0.446 77 S N 5.227 120.995 115.700 0.114 0.000 2.601 77 S HA 0.338 4.809 4.470 0.001 0.000 0.271 77 S C -1.961 172.750 174.600 0.185 0.000 1.305 77 S CA -1.090 57.184 58.200 0.123 0.000 1.022 77 S CB 1.320 64.565 63.200 0.075 0.000 0.940 77 S HN 0.371 nan 8.310 nan 0.000 0.525 78 P HA -0.225 nan 4.420 nan 0.000 0.217 78 P C 1.078 178.469 177.300 0.150 0.000 1.158 78 P CA 1.797 64.997 63.100 0.167 0.000 0.887 78 P CB -0.145 31.680 31.700 0.208 0.000 0.792 79 D N -2.386 118.125 120.400 0.185 0.000 2.350 79 D HA -0.183 4.457 4.640 0.001 0.000 0.216 79 D C 0.999 177.360 176.300 0.102 0.000 0.968 79 D CA 1.173 55.260 54.000 0.146 0.000 0.894 79 D CB -0.859 40.048 40.800 0.178 0.000 0.909 79 D HN 0.277 nan 8.370 nan 0.000 0.520 80 Y N 0.146 120.452 120.300 0.011 0.000 2.467 80 Y HA 0.512 5.063 4.550 0.002 0.000 0.250 80 Y C 1.505 177.378 175.900 -0.046 0.000 1.155 80 Y CA -0.231 57.864 58.100 -0.007 0.000 1.249 80 Y CB 0.796 39.271 38.460 0.025 0.000 1.146 80 Y HN 0.152 nan 8.280 nan 0.000 0.524 81 A N -1.470 121.375 122.820 0.042 0.000 3.191 81 A HA 0.340 4.661 4.320 0.001 0.000 0.191 81 A C -0.308 177.079 177.584 -0.328 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 0.116 0.000 1.688 81 A HN 0.101 nan 8.150 nan 0.000 0.593 82 Y N 1.406 121.708 120.300 0.004 0.000 2.583 82 Y HA 0.403 4.953 4.550 0.001 0.000 0.294 82 Y C 1.768 177.637 175.900 -0.052 0.000 1.170 82 Y CA 0.093 58.175 58.100 -0.029 0.000 1.265 82 Y CB -0.440 37.996 38.460 -0.040 0.000 1.119 82 Y HN 0.933 nan 8.280 nan 0.000 0.522 83 G N 1.464 110.292 108.800 0.047 0.000 2.602 83 G HA2 -0.409 3.551 3.960 0.001 0.000 0.317 83 G HA3 -0.409 3.551 3.960 0.001 0.000 0.317 83 G C 1.496 176.285 174.900 -0.185 0.000 1.327 83 G CA 0.772 45.862 45.100 -0.016 0.000 0.971 83 G HN 0.533 nan 8.290 nan 0.000 0.540 84 A N -2.196 120.453 122.820 -0.286 0.000 1.898 84 A HA 0.115 4.436 4.320 0.001 0.000 0.216 84 A C 2.631 180.041 177.584 -0.291 0.000 1.181 84 A CA 3.028 54.737 52.037 -0.548 0.000 0.620 84 A CB -0.981 17.868 19.000 -0.252 0.000 0.819 84 A HN 1.170 nan 8.150 nan 0.000 0.442 85 T N -0.569 113.904 114.554 -0.134 0.000 2.746 85 T HA 0.303 4.653 4.350 0.001 0.000 0.267 85 T C 1.388 176.042 174.700 -0.076 0.000 1.039 85 T CA 1.514 63.566 62.100 -0.080 0.000 1.142 85 T CB -0.819 68.031 68.868 -0.031 0.000 0.866 85 T HN 1.585 nan 8.240 nan 0.000 0.444 86 G N 0.666 109.447 108.800 -0.030 0.000 2.698 86 G HA2 -0.217 3.744 3.960 0.001 0.000 0.233 86 G HA3 -0.217 3.744 3.960 0.001 0.000 0.233 86 G C -0.532 174.330 174.900 -0.062 0.000 1.352 86 G CA -0.033 45.047 45.100 -0.034 0.000 0.879 86 G HN 0.774 nan 8.290 nan 0.000 0.567 87 H N 0.772 119.657 119.070 -0.309 0.000 2.727 87 H HA 0.588 5.145 4.556 0.001 0.000 0.330 87 H C -2.373 172.811 175.328 -0.240 0.000 0.986 87 H CA -1.494 54.344 56.048 -0.350 0.000 1.251 87 H CB 1.701 31.058 29.762 -0.674 0.000 1.493 87 H HN 0.403 nan 8.280 nan 0.000 0.515 88 P HA -0.036 nan 4.420 nan 0.000 0.252 88 P C 0.835 178.011 177.300 -0.207 0.000 1.147 88 P CA 2.157 65.070 63.100 -0.310 0.000 0.779 88 P CB 0.192 31.691 31.700 -0.335 0.000 0.733 89 G N 2.841 111.567 108.800 -0.124 0.000 2.267 89 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 89 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 89 G C 0.792 175.662 174.900 -0.050 0.000 0.998 89 G CA 0.405 45.463 45.100 -0.071 0.000 0.620 89 G HN 0.505 nan 8.290 nan 0.000 0.529 90 I N -0.352 120.181 120.570 -0.063 0.000 3.366 90 I HA 0.401 4.571 4.170 0.001 0.000 0.267 90 I C 0.861 176.855 176.117 -0.205 0.000 1.149 90 I CA 0.262 61.511 61.300 -0.084 0.000 1.436 90 I CB 0.334 38.295 38.000 -0.064 0.000 1.379 90 I HN 0.017 nan 8.210 nan 0.000 0.460 91 I N 2.624 123.031 120.570 -0.271 0.000 2.382 91 I HA 0.323 4.494 4.170 0.001 0.000 0.286 91 I C -2.453 173.552 176.117 -0.186 0.000 1.002 91 I CA -1.942 59.158 61.300 -0.333 0.000 1.135 91 I CB 1.710 39.379 38.000 -0.552 0.000 1.288 91 I HN -0.244 nan 8.210 nan 0.000 0.448 92 P HA 0.048 nan 4.420 nan 0.000 0.268 92 P C -2.382 174.885 177.300 -0.056 0.000 1.208 92 P CA -0.679 62.381 63.100 -0.066 0.000 0.777 92 P CB -0.163 31.519 31.700 -0.030 0.000 0.875 93 P HA -0.054 nan 4.420 nan 0.000 0.272 93 P C -0.187 177.086 177.300 -0.045 0.000 1.223 93 P CA 0.471 63.504 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 -1.996 117.096 119.070 0.036 0.000 2.713 94 H HA -0.173 4.384 4.556 0.002 0.000 0.311 94 H C 0.202 175.556 175.328 0.043 0.000 1.175 94 H CA 0.934 57.007 56.048 0.041 0.000 1.143 94 H CB -1.923 27.857 29.762 0.030 0.000 1.434 94 H HN 0.614 nan 8.280 nan 0.000 0.418 95 A N 0.788 123.674 122.820 0.111 0.000 2.301 95 A HA 0.532 4.853 4.320 0.001 0.000 0.312 95 A C 0.633 178.286 177.584 0.114 0.000 1.182 95 A CA -0.260 51.830 52.037 0.089 0.000 0.826 95 A CB 0.860 19.875 19.000 0.025 0.000 1.134 95 A HN 0.221 nan 8.150 nan 0.000 0.501 96 T N 3.439 118.057 114.554 0.106 0.000 2.767 96 T HA 0.502 4.853 4.350 0.001 0.000 0.288 96 T C -0.082 174.697 174.700 0.132 0.000 0.963 96 T CA 0.082 62.254 62.100 0.121 0.000 1.019 96 T CB 0.018 68.942 68.868 0.095 0.000 0.923 96 T HN 0.435 nan 8.240 nan 0.000 0.468 97 L N 3.100 124.435 121.223 0.186 0.000 2.334 97 L HA 0.738 5.078 4.340 0.001 0.000 0.275 97 L C -0.460 176.521 176.870 0.186 0.000 1.036 97 L CA -1.192 53.770 54.840 0.205 0.000 0.807 97 L CB 1.557 43.819 42.059 0.339 0.000 1.231 97 L HN 0.269 nan 8.230 nan 0.000 0.438 98 V N 2.396 122.344 119.914 0.057 0.000 2.407 98 V HA 0.438 4.558 4.120 0.001 0.000 0.291 98 V C -0.718 175.339 176.094 -0.062 0.000 1.018 98 V CA -0.337 62.002 62.300 0.065 0.000 0.842 98 V CB 1.462 33.307 31.823 0.037 0.000 0.996 98 V HN 0.387 nan 8.190 nan 0.000 0.426 99 F N 2.366 122.408 119.950 0.152 0.000 2.480 99 F HA 0.491 5.018 4.527 0.001 0.000 0.329 99 F C 0.303 176.155 175.800 0.087 0.000 1.091 99 F CA -0.666 57.431 58.000 0.161 0.000 0.972 99 F CB 1.730 40.886 39.000 0.261 0.000 1.150 99 F HN 0.402 nan 8.300 nan 0.000 0.467 100 D N 3.228 123.808 120.400 0.299 0.000 2.427 100 D HA 0.390 5.031 4.640 0.001 0.000 0.226 100 D C -1.239 175.195 176.300 0.224 0.000 1.076 100 D CA 0.013 54.120 54.000 0.179 0.000 0.849 100 D CB 1.158 42.024 40.800 0.109 0.000 1.052 100 D HN 0.205 nan 8.370 nan 0.000 0.515 101 V N 3.514 123.505 119.914 0.128 0.000 2.628 101 V HA 0.456 4.577 4.120 0.001 0.000 0.306 101 V C -0.032 176.103 176.094 0.067 0.000 1.045 101 V CA -0.855 61.494 62.300 0.081 0.000 0.905 101 V CB 1.963 33.675 31.823 -0.184 0.000 0.997 101 V HN 0.530 nan 8.190 nan 0.000 0.436 102 E N 3.002 123.273 120.200 0.118 0.000 2.265 102 E HA 0.409 4.760 4.350 0.001 0.000 0.262 102 E C -1.582 175.079 176.600 0.102 0.000 0.889 102 E CA -0.845 55.615 56.400 0.100 0.000 0.789 102 E CB 1.793 31.569 29.700 0.127 0.000 1.221 102 E HN 0.594 nan 8.360 nan 0.000 0.414 103 L N 6.881 128.133 121.223 0.048 0.000 2.385 103 L HA 0.212 4.553 4.340 0.001 0.000 0.285 103 L C 0.224 177.107 176.870 0.022 0.000 1.125 103 L CA 0.338 55.197 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 4.217 125.464 121.223 0.040 0.000 2.027 104 L HA -0.032 4.308 4.340 0.001 0.000 0.206 104 L C 0.950 177.816 176.870 -0.007 0.000 1.074 104 L CA 1.225 56.082 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 0.737 nan 8.230 nan 0.000 0.433 105 K N -1.322 119.061 120.400 -0.027 0.000 2.755 105 K HA 0.536 4.856 4.320 0.001 0.000 0.294 105 K C -1.580 174.977 176.600 -0.071 0.000 1.060 105 K CA -0.867 55.392 56.287 -0.046 0.000 0.845 105 K CB 1.224 33.701 32.500 -0.038 0.000 1.539 105 K HN -0.150 nan 8.250 nan 0.000 0.379 106 L N 0.480 121.658 121.223 -0.074 0.000 2.341 106 L HA 0.601 4.942 4.340 0.001 0.000 0.267 106 L C -0.506 176.316 176.870 -0.079 0.000 1.009 106 L CA -0.820 53.965 54.840 -0.091 0.000 0.819 106 L CB 2.131 44.142 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 4.351 4.350 0.001 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