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 2cth_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MEATKQPVVF NHSTHKSVKC GDCHHPVNGK EDYRKCGTAG DATA SEQUENCE CHDSMDKKDK SAKGYYHVMH DKNTKFKSCV GCHVEVAGAD AAKKKDLTGC DATA SEQUENCE KKSKCHE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.371 177.584 -0.354 0.000 1.274 1 A CA 0.000 51.812 52.037 -0.376 0.000 0.836 1 A CB 0.000 18.552 19.000 -0.747 0.000 0.831 2 P HA 0.487 nan 4.420 nan 0.000 0.277 2 P C -0.770 176.376 177.300 -0.256 0.000 1.271 2 P CA -0.360 62.554 63.100 -0.311 0.000 0.795 2 P CB 0.425 31.939 31.700 -0.309 0.000 1.101 3 K N -0.054 120.243 120.400 -0.171 0.000 2.185 3 K HA 0.499 4.811 4.320 -0.013 0.000 0.271 3 K C -0.131 176.376 176.600 -0.154 0.000 1.013 3 K CA -0.593 55.614 56.287 -0.134 0.000 0.943 3 K CB 0.580 33.023 32.500 -0.094 0.000 0.998 3 K HN 0.603 nan 8.250 nan 0.000 0.468 4 A N 4.547 127.280 122.820 -0.146 0.000 2.445 4 A HA 0.309 4.621 4.320 -0.013 0.000 0.242 4 A C -2.173 175.273 177.584 -0.231 0.000 1.075 4 A CA -1.146 50.740 52.037 -0.251 0.000 0.777 4 A CB -0.352 18.529 19.000 -0.199 0.000 1.013 4 A HN 0.608 nan 8.150 nan 0.000 0.493 5 P HA 0.427 nan 4.420 nan 0.000 0.274 5 P C -0.006 177.264 177.300 -0.050 0.000 1.256 5 P CA -0.154 62.872 63.100 -0.124 0.000 0.795 5 P CB 0.536 32.211 31.700 -0.042 0.000 1.038 6 A N 0.933 123.758 122.820 0.010 0.000 2.327 6 A HA 0.192 4.504 4.320 -0.013 0.000 0.255 6 A C 0.277 177.914 177.584 0.087 0.000 1.099 6 A CA -0.161 51.898 52.037 0.036 0.000 0.801 6 A CB -0.491 18.526 19.000 0.029 0.000 1.062 6 A HN 0.503 nan 8.150 nan 0.000 0.496 7 D N -0.870 119.573 120.400 0.072 0.000 2.371 7 D HA 0.419 5.051 4.640 -0.013 0.000 0.242 7 D C 1.225 177.565 176.300 0.066 0.000 1.218 7 D CA 1.473 55.516 54.000 0.070 0.000 0.945 7 D CB 0.432 41.248 40.800 0.026 0.000 1.137 7 D HN 1.192 nan 8.370 nan 0.000 0.464 8 G N -0.278 108.557 108.800 0.059 0.000 2.141 8 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.242 8 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.242 8 G C 0.216 175.169 174.900 0.087 0.000 0.982 8 G CA 0.055 45.190 45.100 0.059 0.000 0.662 8 G HN 0.462 nan 8.290 nan 0.000 0.527 9 L N 0.863 122.165 121.223 0.132 0.000 2.410 9 L HA 0.519 4.851 4.340 -0.013 0.000 0.273 9 L C 0.672 177.630 176.870 0.146 0.000 1.144 9 L CA -0.356 54.578 54.840 0.157 0.000 0.863 9 L CB 0.503 42.715 42.059 0.255 0.000 1.140 9 L HN 0.148 nan 8.230 nan 0.000 0.463 10 K N 6.476 126.942 120.400 0.111 0.000 2.240 10 K HA 0.364 4.676 4.320 -0.013 0.000 0.271 10 K C -0.863 175.799 176.600 0.103 0.000 1.018 10 K CA -0.577 55.771 56.287 0.102 0.000 0.874 10 K CB 1.055 33.603 32.500 0.080 0.000 1.098 10 K HN 0.667 nan 8.250 nan 0.000 0.458 11 M N 4.795 124.462 119.600 0.111 0.000 2.108 11 M HA 0.092 4.564 4.480 -0.013 0.000 0.347 11 M C -0.023 176.350 176.300 0.122 0.000 1.326 11 M CA 0.292 55.661 55.300 0.116 0.000 1.126 11 M CB 0.701 33.366 32.600 0.108 0.000 1.606 11 M HN 0.542 nan 8.290 nan 0.000 0.462 12 E N 1.978 122.238 120.200 0.100 0.000 4.017 12 E HA 0.379 4.721 4.350 -0.013 0.000 0.205 12 E C 0.160 176.787 176.600 0.045 0.000 1.054 12 E CA -0.343 56.107 56.400 0.083 0.000 1.398 12 E CB 0.445 30.186 29.700 0.067 0.000 1.164 12 E HN 0.693 nan 8.360 nan 0.000 0.445 13 A N 0.912 123.744 122.820 0.021 0.000 2.167 13 A HA 0.050 4.362 4.320 -0.013 0.000 0.214 13 A C 1.414 178.974 177.584 -0.040 0.000 1.151 13 A CA 1.301 53.282 52.037 -0.093 0.000 0.735 13 A CB -0.149 18.617 19.000 -0.389 0.000 0.802 13 A HN 0.539 nan 8.150 nan 0.000 0.467 14 T N -4.460 110.132 114.554 0.063 0.000 2.807 14 T HA 0.449 4.792 4.350 -0.013 0.000 0.277 14 T C 0.340 175.092 174.700 0.086 0.000 1.006 14 T CA -0.573 61.581 62.100 0.091 0.000 1.006 14 T CB 1.082 70.061 68.868 0.186 0.000 1.274 14 T HN 0.056 nan 8.240 nan 0.000 0.569 15 K N 0.240 120.687 120.400 0.079 0.000 2.487 15 K HA 0.145 4.457 4.320 -0.013 0.000 0.192 15 K C 0.274 176.922 176.600 0.079 0.000 1.027 15 K CA 0.221 56.546 56.287 0.063 0.000 1.054 15 K CB 0.183 32.707 32.500 0.039 0.000 0.824 15 K HN 0.332 nan 8.250 nan 0.000 0.510 16 Q N 0.866 120.739 119.800 0.121 0.000 2.943 16 Q HA 0.245 4.577 4.340 -0.013 0.000 0.327 16 Q C -2.679 173.471 176.000 0.250 0.000 0.937 16 Q CA -1.759 54.137 55.803 0.155 0.000 0.914 16 Q CB 1.052 29.837 28.738 0.077 0.000 1.339 16 Q HN 0.070 nan 8.270 nan 0.000 0.417 17 P HA 0.153 nan 4.420 nan 0.000 0.269 17 P C -0.378 177.014 177.300 0.153 0.000 1.215 17 P CA -0.219 62.979 63.100 0.163 0.000 0.780 17 P CB 0.993 32.762 31.700 0.116 0.000 0.898 18 V N 2.098 122.077 119.914 0.109 0.000 2.789 18 V HA 0.271 4.383 4.120 -0.013 0.000 0.311 18 V C -0.182 175.956 176.094 0.072 0.000 1.073 18 V CA -0.789 61.538 62.300 0.045 0.000 0.921 18 V CB 2.573 34.373 31.823 -0.037 0.000 1.009 18 V HN 0.196 nan 8.190 nan 0.000 0.426 19 V N 4.295 124.247 119.914 0.064 0.000 2.439 19 V HA 0.434 4.546 4.120 -0.013 0.000 0.282 19 V C -0.651 175.512 176.094 0.115 0.000 1.039 19 V CA -0.330 62.023 62.300 0.088 0.000 0.913 19 V CB 1.371 33.226 31.823 0.053 0.000 0.983 19 V HN 0.682 nan 8.190 nan 0.000 0.460 20 F N 5.514 125.465 119.950 0.001 0.000 2.426 20 F HA 0.568 5.086 4.527 -0.014 0.000 0.348 20 F C 0.054 175.865 175.800 0.017 0.000 1.124 20 F CA -0.604 57.377 58.000 -0.032 0.000 1.008 20 F CB 1.245 40.178 39.000 -0.111 0.000 1.139 20 F HN 0.434 nan 8.300 nan 0.000 0.452 21 N N 5.140 123.400 118.700 -0.734 0.000 2.417 21 N HA 0.138 4.870 4.740 -0.013 0.000 0.274 21 N C 0.181 175.360 175.510 -0.552 0.000 0.987 21 N CA -0.397 52.414 53.050 -0.399 0.000 0.912 21 N CB 1.170 39.539 38.487 -0.195 0.000 1.177 21 N HN 0.781 nan 8.380 nan 0.000 0.490 22 H N 0.263 119.204 119.070 -0.215 0.000 2.462 22 H HA -0.089 4.459 4.556 -0.013 0.000 0.292 22 H C 1.963 177.306 175.328 0.024 0.000 1.049 22 H CA 1.703 57.749 56.048 -0.004 0.000 1.334 22 H CB 0.476 30.328 29.762 0.150 0.000 1.404 22 H HN 0.582 nan 8.280 nan 0.000 0.544 23 S N -0.319 115.430 115.700 0.080 0.000 2.402 23 S HA -0.160 4.302 4.470 -0.013 0.000 0.229 23 S C 2.088 176.673 174.600 -0.024 0.000 1.021 23 S CA 1.354 59.576 58.200 0.037 0.000 0.974 23 S CB -0.635 62.573 63.200 0.014 0.000 0.800 23 S HN 0.557 nan 8.310 nan 0.000 0.484 24 T N -2.029 112.464 114.554 -0.102 0.000 3.148 24 T HA 0.147 4.489 4.350 -0.013 0.000 0.253 24 T C 0.629 175.087 174.700 -0.403 0.000 1.134 24 T CA 0.570 62.525 62.100 -0.241 0.000 1.051 24 T CB -0.565 68.109 68.868 -0.324 0.000 0.959 24 T HN 0.654 nan 8.240 nan 0.000 0.525 25 H N 0.649 119.669 119.070 -0.084 0.000 2.486 25 H HA 0.320 4.868 4.556 -0.014 0.000 0.284 25 H C 1.834 177.187 175.328 0.043 0.000 1.103 25 H CA -0.328 55.712 56.048 -0.014 0.000 1.089 25 H CB 0.369 30.138 29.762 0.011 0.000 1.603 25 H HN 0.457 nan 8.280 nan 0.000 0.557 26 K N 0.391 120.842 120.400 0.084 0.000 2.442 26 K HA -0.085 4.227 4.320 -0.013 0.000 0.198 26 K C 1.280 177.922 176.600 0.070 0.000 1.044 26 K CA 1.500 57.839 56.287 0.087 0.000 0.948 26 K CB 0.096 32.629 32.500 0.054 0.000 0.762 26 K HN 0.241 nan 8.250 nan 0.000 0.472 27 S N 0.099 115.829 115.700 0.050 0.000 2.593 27 S HA 0.122 4.584 4.470 -0.013 0.000 0.217 27 S C 0.440 175.080 174.600 0.067 0.000 0.966 27 S CA -0.633 57.593 58.200 0.043 0.000 0.914 27 S CB 0.110 63.318 63.200 0.013 0.000 0.776 27 S HN 0.069 nan 8.310 nan 0.000 0.523 28 V N 2.263 122.239 119.914 0.105 0.000 2.513 28 V HA 0.404 4.516 4.120 -0.013 0.000 0.299 28 V C 0.105 176.269 176.094 0.117 0.000 1.035 28 V CA -1.168 61.199 62.300 0.112 0.000 0.889 28 V CB 1.795 33.710 31.823 0.152 0.000 0.988 28 V HN 0.356 nan 8.190 nan 0.000 0.440 29 K N 2.158 122.616 120.400 0.097 0.000 2.326 29 K HA 0.103 4.415 4.320 -0.013 0.000 0.275 29 K C 1.088 177.762 176.600 0.123 0.000 1.018 29 K CA -0.364 55.986 56.287 0.105 0.000 0.962 29 K CB 0.903 33.455 32.500 0.086 0.000 0.953 29 K HN 0.866 nan 8.250 nan 0.000 0.475 30 C N 2.976 122.379 119.300 0.172 0.000 2.376 30 C HA -0.145 4.308 4.460 -0.013 0.000 0.275 30 C C 2.399 177.470 174.990 0.134 0.000 1.200 30 C CA 1.198 60.366 59.018 0.249 0.000 1.756 30 C CB -1.478 26.484 27.740 0.371 0.000 2.050 30 C HN 1.027 nan 8.230 nan 0.000 0.460 31 G N -0.065 108.785 108.800 0.085 0.000 2.586 31 G HA2 -0.143 3.809 3.960 -0.013 0.000 0.215 31 G HA3 -0.143 3.809 3.960 -0.013 0.000 0.215 31 G C 1.039 175.923 174.900 -0.025 0.000 1.128 31 G CA 0.826 45.925 45.100 -0.001 0.000 0.774 31 G HN 0.552 nan 8.290 nan 0.000 0.543 32 D N -0.754 119.647 120.400 0.002 0.000 2.347 32 D HA 0.038 4.670 4.640 -0.013 0.000 0.215 32 D C 1.907 178.151 176.300 -0.094 0.000 0.976 32 D CA 0.352 54.352 54.000 0.001 0.000 0.884 32 D CB 0.325 41.149 40.800 0.039 0.000 0.915 32 D HN 0.348 nan 8.370 nan 0.000 0.526 33 C N -0.869 118.320 119.300 -0.185 0.000 2.426 33 C HA 0.099 4.551 4.460 -0.013 0.000 0.436 33 C C 1.035 175.735 174.990 -0.483 0.000 1.380 33 C CA -0.272 58.532 59.018 -0.356 0.000 2.446 33 C CB -0.200 27.238 27.740 -0.505 0.000 2.794 33 C HN 0.307 nan 8.230 nan 0.000 0.559 34 H N 2.551 121.421 119.070 -0.335 0.000 2.799 34 H HA 0.157 4.705 4.556 -0.013 0.000 0.225 34 H C 0.243 175.224 175.328 -0.579 0.000 1.904 34 H CA 0.186 55.891 56.048 -0.572 0.000 1.344 34 H CB -0.869 28.320 29.762 -0.955 0.000 1.744 34 H HN 0.725 nan 8.280 nan 0.000 0.542 35 H N 0.261 119.068 119.070 -0.439 0.000 2.836 35 H HA 0.162 4.710 4.556 -0.013 0.000 0.368 35 H C -2.533 172.573 175.328 -0.369 0.000 1.164 35 H CA -2.078 53.632 56.048 -0.562 0.000 1.425 35 H CB -0.108 28.874 29.762 -1.301 0.000 1.414 35 H HN 0.156 nan 8.280 nan 0.000 0.614 36 P HA 0.068 nan 4.420 nan 0.000 0.268 36 P C -0.812 176.561 177.300 0.121 0.000 1.204 36 P CA -0.217 62.903 63.100 0.033 0.000 0.768 36 P CB 0.891 32.667 31.700 0.126 0.000 0.842 37 V N 4.113 124.051 119.914 0.039 0.000 2.482 37 V HA 0.246 4.358 4.120 -0.013 0.000 0.295 37 V C 0.404 176.531 176.094 0.055 0.000 1.026 37 V CA -0.545 61.797 62.300 0.069 0.000 0.856 37 V CB 0.646 32.460 31.823 -0.015 0.000 1.001 37 V HN 0.582 nan 8.190 nan 0.000 0.424 38 N N 3.828 122.572 118.700 0.073 0.000 2.735 38 N HA -0.196 4.536 4.740 -0.013 0.000 0.248 38 N C 1.061 176.601 175.510 0.050 0.000 1.083 38 N CA 1.665 54.747 53.050 0.054 0.000 0.703 38 N CB -0.852 37.657 38.487 0.036 0.000 1.005 38 N HN 1.506 nan 8.380 nan 0.000 0.550 39 G N -1.375 107.463 108.800 0.063 0.000 2.176 39 G HA2 -0.349 3.603 3.960 -0.013 0.000 0.253 39 G HA3 -0.349 3.603 3.960 -0.013 0.000 0.253 39 G C 0.041 174.970 174.900 0.049 0.000 0.979 39 G CA 0.691 45.825 45.100 0.057 0.000 0.641 39 G HN 0.588 nan 8.290 nan 0.000 0.530 40 K N 0.606 121.030 120.400 0.040 0.000 2.482 40 K HA 0.449 4.761 4.320 -0.013 0.000 0.251 40 K C -0.195 176.407 176.600 0.003 0.000 0.936 40 K CA -0.720 55.586 56.287 0.032 0.000 0.791 40 K CB 1.386 33.904 32.500 0.031 0.000 1.213 40 K HN 0.253 nan 8.250 nan 0.000 0.428 41 E N 1.874 122.075 120.200 0.003 0.000 2.414 41 E HA -0.064 4.279 4.350 -0.013 0.000 0.263 41 E C -0.748 175.775 176.600 -0.128 0.000 1.000 41 E CA 0.447 56.786 56.400 -0.101 0.000 0.914 41 E CB 0.613 30.276 29.700 -0.061 0.000 0.948 41 E HN 0.325 nan 8.360 nan 0.000 0.444 42 D N 2.086 122.313 120.400 -0.289 0.000 2.217 42 D HA 0.099 4.732 4.640 -0.013 0.000 0.243 42 D C -0.601 175.500 176.300 -0.330 0.000 1.054 42 D CA -0.431 53.447 54.000 -0.204 0.000 0.838 42 D CB 0.747 41.418 40.800 -0.215 0.000 1.162 42 D HN 0.453 nan 8.370 nan 0.000 0.472 43 Y N 1.704 121.932 120.300 -0.119 0.000 2.524 43 Y HA 0.218 4.760 4.550 -0.013 0.000 0.266 43 Y C 1.229 177.063 175.900 -0.109 0.000 1.180 43 Y CA -0.281 57.699 58.100 -0.199 0.000 1.244 43 Y CB 0.349 38.625 38.460 -0.308 0.000 1.125 43 Y HN 0.052 nan 8.280 nan 0.000 0.524 44 R N 0.679 121.196 120.500 0.030 0.000 2.649 44 R HA 0.181 4.513 4.340 -0.013 0.000 0.270 44 R C 0.268 176.598 176.300 0.050 0.000 1.105 44 R CA -0.671 55.448 56.100 0.031 0.000 1.193 44 R CB 0.520 30.824 30.300 0.006 0.000 1.120 44 R HN 0.059 nan 8.270 nan 0.000 0.561 45 K N 0.424 120.857 120.400 0.054 0.000 2.485 45 K HA -0.070 4.242 4.320 -0.013 0.000 0.277 45 K C 1.040 177.691 176.600 0.086 0.000 0.990 45 K CA -0.330 56.001 56.287 0.073 0.000 0.994 45 K CB 0.427 32.965 32.500 0.063 0.000 0.906 45 K HN 0.681 nan 8.250 nan 0.000 0.488 46 C N 1.733 121.103 119.300 0.116 0.000 2.411 46 C HA -0.086 4.366 4.460 -0.013 0.000 0.279 46 C C 2.063 177.223 174.990 0.283 0.000 1.288 46 C CA 0.880 60.010 59.018 0.187 0.000 1.764 46 C CB -0.944 26.867 27.740 0.119 0.000 1.974 46 C HN 1.006 nan 8.230 nan 0.000 0.498 47 G N -0.011 108.953 108.800 0.275 0.000 3.262 47 G HA2 0.171 4.123 3.960 -0.013 0.000 0.228 47 G HA3 0.171 4.123 3.960 -0.013 0.000 0.228 47 G C 0.428 175.368 174.900 0.067 0.000 1.197 47 G CA 0.123 45.338 45.100 0.191 0.000 0.819 47 G HN 0.465 nan 8.290 nan 0.000 0.531 48 T N 1.686 116.273 114.554 0.054 0.000 2.932 48 T HA 0.390 4.733 4.350 -0.013 0.000 0.312 48 T C 0.974 175.675 174.700 0.002 0.000 1.071 48 T CA 0.172 62.281 62.100 0.016 0.000 1.128 48 T CB 0.969 69.840 68.868 0.006 0.000 0.984 48 T HN 0.414 nan 8.240 nan 0.000 0.549 49 A N 1.925 124.742 122.820 -0.004 0.000 2.567 49 A HA 0.456 4.768 4.320 -0.013 0.000 0.240 49 A C 1.657 179.232 177.584 -0.015 0.000 1.053 49 A CA 0.334 52.367 52.037 -0.007 0.000 0.755 49 A CB -0.953 18.043 19.000 -0.006 0.000 0.978 49 A HN 1.611 nan 8.150 nan 0.000 0.507 50 G N 0.581 109.372 108.800 -0.016 0.000 2.217 50 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.246 50 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.246 50 G C 0.697 175.560 174.900 -0.062 0.000 0.990 50 G CA 0.527 45.612 45.100 -0.026 0.000 0.627 50 G HN 1.051 nan 8.290 nan 0.000 0.522 51 C N -0.513 118.736 119.300 -0.084 0.000 2.144 51 C HA 0.608 5.060 4.460 -0.013 0.000 0.072 51 C C 0.962 175.794 174.990 -0.262 0.000 2.481 51 C CA -0.229 58.654 59.018 -0.225 0.000 1.786 51 C CB -0.274 27.350 27.740 -0.194 0.000 2.654 51 C HN 0.474 nan 8.230 nan 0.000 0.295 52 H N 2.041 121.184 119.070 0.123 0.000 2.652 52 H HA 0.175 4.723 4.556 -0.013 0.000 0.233 52 H C -0.409 175.039 175.328 0.201 0.000 1.762 52 H CA 0.162 56.314 56.048 0.173 0.000 1.285 52 H CB -0.609 29.268 29.762 0.190 0.000 1.668 52 H HN 0.652 nan 8.280 nan 0.000 0.550 53 D N -0.743 119.756 120.400 0.165 0.000 2.368 53 D HA -0.045 4.587 4.640 -0.013 0.000 0.218 53 D C 0.651 177.006 176.300 0.091 0.000 1.112 53 D CA -0.279 53.781 54.000 0.100 0.000 0.834 53 D CB 0.283 41.106 40.800 0.039 0.000 0.953 53 D HN 0.063 nan 8.370 nan 0.000 0.505 54 S N 0.577 116.362 115.700 0.142 0.000 2.416 54 S HA 0.211 4.673 4.470 -0.013 0.000 0.287 54 S C 0.861 175.544 174.600 0.138 0.000 1.139 54 S CA -0.629 57.639 58.200 0.114 0.000 1.058 54 S CB 0.201 63.469 63.200 0.113 0.000 0.967 54 S HN 0.072 nan 8.310 nan 0.000 0.495 55 M N 3.119 122.768 119.600 0.082 0.000 2.530 55 M HA 0.185 4.657 4.480 -0.013 0.000 0.231 55 M C 0.139 176.483 176.300 0.073 0.000 1.180 55 M CA 0.034 55.381 55.300 0.079 0.000 0.985 55 M CB -1.155 31.453 32.600 0.014 0.000 1.623 55 M HN 0.557 nan 8.290 nan 0.000 0.475 56 D N 2.010 122.451 120.400 0.069 0.000 2.380 56 D HA 0.069 4.701 4.640 -0.013 0.000 0.230 56 D C 1.072 177.391 176.300 0.032 0.000 1.154 56 D CA 0.042 54.062 54.000 0.033 0.000 0.859 56 D CB 1.058 41.871 40.800 0.022 0.000 1.045 56 D HN 0.329 nan 8.370 nan 0.000 0.495 57 K N 3.012 123.398 120.400 -0.022 0.000 2.519 57 K HA -0.099 4.213 4.320 -0.013 0.000 0.196 57 K C 0.600 177.094 176.600 -0.178 0.000 1.041 57 K CA 1.017 57.221 56.287 -0.138 0.000 0.954 57 K CB 0.145 32.459 32.500 -0.310 0.000 0.774 57 K HN 0.196 nan 8.250 nan 0.000 0.480 58 K N 0.639 120.984 120.400 -0.093 0.000 2.374 58 K HA 0.032 4.344 4.320 -0.013 0.000 0.196 58 K C -0.176 176.403 176.600 -0.035 0.000 1.023 58 K CA -0.020 56.221 56.287 -0.077 0.000 1.103 58 K CB 0.245 32.706 32.500 -0.065 0.000 0.848 58 K HN 0.123 nan 8.250 nan 0.000 0.528 59 D N 1.562 121.959 120.400 -0.006 0.000 2.325 59 D HA 0.039 4.671 4.640 -0.013 0.000 0.251 59 D C 0.139 176.422 176.300 -0.028 0.000 1.196 59 D CA 0.057 54.055 54.000 -0.003 0.000 0.866 59 D CB 0.904 41.720 40.800 0.026 0.000 1.101 59 D HN -0.256 nan 8.370 nan 0.000 0.476 60 K N 1.634 121.959 120.400 -0.126 0.000 2.399 60 K HA 0.118 4.430 4.320 -0.013 0.000 0.204 60 K C 0.359 176.614 176.600 -0.576 0.000 1.023 60 K CA -0.241 55.830 56.287 -0.360 0.000 1.127 60 K CB -0.112 32.262 32.500 -0.210 0.000 0.856 60 K HN 0.484 nan 8.250 nan 0.000 0.514 61 S N -0.651 114.889 115.700 -0.266 0.000 2.617 61 S HA 0.330 4.792 4.470 -0.013 0.000 0.259 61 S C 1.464 176.016 174.600 -0.081 0.000 1.301 61 S CA 0.054 58.159 58.200 -0.158 0.000 0.984 61 S CB 1.309 64.485 63.200 -0.040 0.000 0.954 61 S HN 0.139 nan 8.310 nan 0.000 0.572 62 A N 0.387 123.256 122.820 0.082 0.000 2.178 62 A HA -0.020 4.292 4.320 -0.013 0.000 0.218 62 A C 2.049 179.853 177.584 0.367 0.000 1.157 62 A CA 1.084 53.280 52.037 0.265 0.000 0.689 62 A CB -0.647 18.487 19.000 0.223 0.000 0.787 62 A HN 0.816 nan 8.150 nan 0.000 0.465 63 K N -0.364 120.183 120.400 0.245 0.000 2.400 63 K HA 0.026 4.338 4.320 -0.013 0.000 0.194 63 K C 0.967 177.750 176.600 0.305 0.000 1.033 63 K CA 0.384 56.828 56.287 0.261 0.000 1.021 63 K CB -0.003 32.576 32.500 0.132 0.000 0.808 63 K HN 0.432 nan 8.250 nan 0.000 0.505 64 G N 0.441 109.406 108.800 0.276 0.000 2.334 64 G HA2 -0.112 3.840 3.960 -0.013 0.000 0.261 64 G HA3 -0.112 3.840 3.960 -0.013 0.000 0.261 64 G C 0.180 175.285 174.900 0.341 0.000 1.257 64 G CA -0.149 45.122 45.100 0.285 0.000 0.935 64 G HN 0.190 nan 8.290 nan 0.000 0.480 65 Y N 3.537 123.962 120.300 0.209 0.000 2.163 65 Y HA -0.180 4.361 4.550 -0.015 0.000 0.288 65 Y C 2.357 178.359 175.900 0.171 0.000 1.136 65 Y CA 1.896 60.092 58.100 0.160 0.000 1.147 65 Y CB -0.309 38.240 38.460 0.149 0.000 0.987 65 Y HN 0.677 nan 8.280 nan 0.000 0.509 66 Y N 0.098 120.541 120.300 0.240 0.000 2.165 66 Y HA -0.321 4.225 4.550 -0.007 0.000 0.286 66 Y C 2.745 178.775 175.900 0.216 0.000 1.155 66 Y CA 2.372 60.604 58.100 0.220 0.000 1.164 66 Y CB -0.946 37.619 38.460 0.176 0.000 0.978 66 Y HN 0.415 nan 8.280 nan 0.000 0.513 67 H N 0.101 119.336 119.070 0.276 0.000 2.319 67 H HA -0.170 4.378 4.556 -0.014 0.000 0.299 67 H C 2.226 177.511 175.328 -0.071 0.000 1.092 67 H CA 2.885 59.016 56.048 0.138 0.000 1.302 67 H CB -0.845 28.991 29.762 0.125 0.000 1.373 67 H HN 0.255 nan 8.280 nan 0.000 0.497 68 V N -1.539 118.144 119.914 -0.384 0.000 2.913 68 V HA -0.118 3.995 4.120 -0.013 0.000 0.260 68 V C 1.832 177.598 176.094 -0.547 0.000 1.098 68 V CA 1.575 63.527 62.300 -0.579 0.000 1.121 68 V CB -0.474 30.949 31.823 -0.667 0.000 0.714 68 V HN 0.351 nan 8.190 nan 0.000 0.487 69 M N -0.017 119.244 119.600 -0.566 0.000 2.501 69 M HA 0.200 4.672 4.480 -0.013 0.000 0.261 69 M C 1.754 177.583 176.300 -0.786 0.000 1.129 69 M CA 1.353 56.226 55.300 -0.711 0.000 1.126 69 M CB -0.886 31.195 32.600 -0.866 0.000 1.359 69 M HN 0.558 nan 8.290 nan 0.000 0.471 70 H N -0.998 117.789 119.070 -0.472 0.000 2.800 70 H HA 0.206 4.757 4.556 -0.007 0.000 0.257 70 H C 0.017 175.213 175.328 -0.220 0.000 0.967 70 H CA -0.278 55.546 56.048 -0.374 0.000 1.192 70 H CB 0.512 29.942 29.762 -0.553 0.000 1.441 70 H HN 0.119 nan 8.280 nan 0.000 0.461 71 D N 0.555 120.897 120.400 -0.097 0.000 2.344 71 D HA 0.082 4.714 4.640 -0.013 0.000 0.244 71 D C 0.812 177.072 176.300 -0.067 0.000 1.134 71 D CA 0.089 54.078 54.000 -0.017 0.000 0.930 71 D CB 1.424 42.283 40.800 0.099 0.000 1.175 71 D HN 0.029 nan 8.370 nan 0.000 0.437 72 K N -0.228 120.168 120.400 -0.006 0.000 2.348 72 K HA 0.145 4.457 4.320 -0.013 0.000 0.194 72 K C 0.165 176.757 176.600 -0.013 0.000 1.052 72 K CA 0.193 56.468 56.287 -0.020 0.000 1.004 72 K CB 0.188 32.691 32.500 0.004 0.000 0.873 72 K HN 0.275 nan 8.250 nan 0.000 0.523 73 N N 1.560 120.275 118.700 0.025 0.000 3.303 73 N HA 0.041 4.773 4.740 -0.013 0.000 0.304 73 N C -1.138 174.391 175.510 0.031 0.000 1.302 73 N CA -0.179 52.888 53.050 0.028 0.000 1.213 73 N CB 0.456 38.974 38.487 0.051 0.000 1.481 73 N HN 0.125 nan 8.380 nan 0.000 0.546 74 T N -3.083 111.454 114.554 -0.028 0.000 2.924 74 T HA 0.355 4.697 4.350 -0.013 0.000 0.291 74 T C 0.870 175.505 174.700 -0.107 0.000 1.045 74 T CA -0.868 61.199 62.100 -0.056 0.000 1.015 74 T CB 2.277 71.061 68.868 -0.140 0.000 1.103 74 T HN -0.104 nan 8.240 nan 0.000 0.496 75 K N -0.168 120.135 120.400 -0.162 0.000 2.155 75 K HA 0.260 4.573 4.320 -0.013 0.000 0.203 75 K C -0.351 175.908 176.600 -0.568 0.000 1.052 75 K CA 1.000 57.072 56.287 -0.358 0.000 0.948 75 K CB -0.111 32.135 32.500 -0.424 0.000 0.728 75 K HN 0.534 nan 8.250 nan 0.000 0.448 76 F N 0.530 120.381 119.950 -0.165 0.000 2.556 76 F HA 0.363 4.882 4.527 -0.014 0.000 0.327 76 F C 0.084 175.785 175.800 -0.165 0.000 1.059 76 F CA -1.288 56.611 58.000 -0.169 0.000 0.953 76 F CB 1.224 40.074 39.000 -0.251 0.000 1.227 76 F HN -0.436 nan 8.300 nan 0.000 0.478 77 K N 1.077 121.507 120.400 0.050 0.000 2.350 77 K HA 0.335 4.647 4.320 -0.013 0.000 0.279 77 K C 0.142 176.674 176.600 -0.113 0.000 1.027 77 K CA -0.350 55.911 56.287 -0.043 0.000 0.969 77 K CB 0.815 33.301 32.500 -0.023 0.000 0.954 77 K HN 0.772 nan 8.250 nan 0.000 0.474 78 S N 0.991 116.586 115.700 -0.176 0.000 2.661 78 S HA 0.074 4.536 4.470 -0.013 0.000 0.265 78 S C 1.403 175.825 174.600 -0.297 0.000 1.225 78 S CA -0.925 57.110 58.200 -0.275 0.000 0.986 78 S CB 0.841 63.847 63.200 -0.324 0.000 1.008 78 S HN 0.736 nan 8.310 nan 0.000 0.565 79 C N 0.127 119.182 119.300 -0.408 0.000 2.388 79 C HA -0.075 4.377 4.460 -0.013 0.000 0.277 79 C C 2.780 177.437 174.990 -0.554 0.000 1.210 79 C CA 0.662 59.375 59.018 -0.508 0.000 1.743 79 C CB -1.807 25.601 27.740 -0.554 0.000 2.047 79 C HN 0.747 nan 8.230 nan 0.000 0.458 80 V N 1.498 121.168 119.914 -0.407 0.000 2.358 80 V HA -0.059 4.053 4.120 -0.013 0.000 0.246 80 V C 2.714 178.741 176.094 -0.112 0.000 1.047 80 V CA 2.317 64.482 62.300 -0.226 0.000 1.035 80 V CB -1.595 30.150 31.823 -0.131 0.000 0.658 80 V HN 0.686 nan 8.190 nan 0.000 0.452 81 G N -1.173 107.551 108.800 -0.126 0.000 2.446 81 G HA2 -0.365 3.587 3.960 -0.013 0.000 0.217 81 G HA3 -0.365 3.587 3.960 -0.013 0.000 0.217 81 G C 1.922 176.806 174.900 -0.026 0.000 1.168 81 G CA 1.314 46.374 45.100 -0.067 0.000 0.771 81 G HN 0.553 nan 8.290 nan 0.000 0.551 82 C N 0.020 119.300 119.300 -0.033 0.000 2.440 82 C HA 0.057 4.509 4.460 -0.013 0.000 0.278 82 C C 2.519 177.591 174.990 0.137 0.000 1.295 82 C CA 1.235 60.278 59.018 0.043 0.000 1.738 82 C CB -1.363 26.410 27.740 0.054 0.000 1.987 82 C HN 0.623 nan 8.230 nan 0.000 0.492 83 H N -0.701 118.359 119.070 -0.017 0.000 2.421 83 H HA -0.103 4.445 4.556 -0.013 0.000 0.298 83 H C 2.265 177.586 175.328 -0.011 0.000 1.087 83 H CA 1.450 57.492 56.048 -0.011 0.000 1.330 83 H CB 0.130 29.884 29.762 -0.013 0.000 1.388 83 H HN 0.390 nan 8.280 nan 0.000 0.526 84 V N 1.254 121.235 119.914 0.112 0.000 2.343 84 V HA -0.239 3.873 4.120 -0.013 0.000 0.247 84 V C 1.987 178.104 176.094 0.040 0.000 1.051 84 V CA 1.831 64.166 62.300 0.058 0.000 1.036 84 V CB -0.330 31.515 31.823 0.037 0.000 0.654 84 V HN 0.497 nan 8.190 nan 0.000 0.451 85 E N -0.335 119.888 120.200 0.039 0.000 2.106 85 E HA -0.157 4.185 4.350 -0.013 0.000 0.192 85 E C 2.240 178.851 176.600 0.017 0.000 0.984 85 E CA 1.358 57.773 56.400 0.024 0.000 0.806 85 E CB -0.172 29.541 29.700 0.023 0.000 0.750 85 E HN 0.467 nan 8.360 nan 0.000 0.458 86 V N 1.261 121.188 119.914 0.022 0.000 2.379 86 V HA -0.202 3.911 4.120 -0.013 0.000 0.245 86 V C 2.257 178.335 176.094 -0.026 0.000 1.044 86 V CA 1.774 64.068 62.300 -0.009 0.000 1.036 86 V CB -0.474 31.328 31.823 -0.035 0.000 0.664 86 V HN 0.295 nan 8.190 nan 0.000 0.453 87 A N -0.894 121.915 122.820 -0.019 0.000 1.968 87 A HA 0.333 4.645 4.320 -0.013 0.000 0.217 87 A C 1.813 179.390 177.584 -0.011 0.000 1.169 87 A CA 1.421 53.444 52.037 -0.023 0.000 0.638 87 A CB -0.807 18.186 19.000 -0.011 0.000 0.812 87 A HN 0.968 nan 8.150 nan 0.000 0.446 88 G N -1.023 107.776 108.800 -0.001 0.000 2.574 88 G HA2 0.055 4.007 3.960 -0.013 0.000 0.282 88 G HA3 0.055 4.007 3.960 -0.013 0.000 0.282 88 G C 0.664 175.565 174.900 0.001 0.000 1.257 88 G CA 0.440 45.540 45.100 -0.000 0.000 0.956 88 G HN 1.690 nan 8.290 nan 0.000 0.560 89 A N 0.204 123.024 122.820 -0.000 0.000 3.159 89 A HA 0.532 4.844 4.320 -0.013 0.000 0.301 89 A C 0.238 177.821 177.584 -0.002 0.000 1.271 89 A CA 0.956 52.994 52.037 0.001 0.000 0.998 89 A CB -0.097 18.904 19.000 0.001 0.000 1.101 89 A HN 0.744 nan 8.150 nan 0.000 0.610 90 D N 0.618 121.016 120.400 -0.004 0.000 2.381 90 D HA 0.529 5.161 4.640 -0.013 0.000 0.235 90 D C 1.104 177.400 176.300 -0.006 0.000 1.068 90 D CA 0.263 54.259 54.000 -0.007 0.000 0.832 90 D CB 1.717 42.509 40.800 -0.014 0.000 1.101 90 D HN 0.123 nan 8.370 nan 0.000 0.515 91 A N 4.039 126.857 122.820 -0.003 0.000 1.917 91 A HA -0.117 4.195 4.320 -0.013 0.000 0.219 91 A C 2.065 179.647 177.584 -0.002 0.000 1.182 91 A CA 2.131 54.168 52.037 0.000 0.000 0.633 91 A CB -0.563 18.438 19.000 0.001 0.000 0.819 91 A HN 0.663 nan 8.150 nan 0.000 0.448 92 A N -0.313 122.503 122.820 -0.008 0.000 1.873 92 A HA -0.147 4.165 4.320 -0.013 0.000 0.215 92 A C 2.118 179.692 177.584 -0.018 0.000 1.186 92 A CA 1.735 53.766 52.037 -0.011 0.000 0.616 92 A CB -0.409 18.582 19.000 -0.015 0.000 0.823 92 A HN 0.550 nan 8.150 nan 0.000 0.442 93 K N -0.195 120.191 120.400 -0.025 0.000 2.148 93 K HA -0.094 4.218 4.320 -0.013 0.000 0.204 93 K C 2.009 178.593 176.600 -0.026 0.000 1.050 93 K CA 1.400 57.663 56.287 -0.039 0.000 0.942 93 K CB -0.142 32.330 32.500 -0.047 0.000 0.724 93 K HN 0.409 nan 8.250 nan 0.000 0.446 94 K N 1.154 121.549 120.400 -0.008 0.000 2.097 94 K HA -0.141 4.171 4.320 -0.013 0.000 0.205 94 K C 2.163 178.774 176.600 0.018 0.000 1.050 94 K CA 1.068 57.361 56.287 0.010 0.000 0.938 94 K CB 0.013 32.522 32.500 0.014 0.000 0.718 94 K HN 0.055 nan 8.250 nan 0.000 0.442 95 K N 1.132 121.539 120.400 0.012 0.000 2.026 95 K HA -0.192 4.120 4.320 -0.013 0.000 0.208 95 K C 1.258 177.871 176.600 0.021 0.000 1.048 95 K CA 1.952 58.251 56.287 0.020 0.000 0.929 95 K CB 0.049 32.557 32.500 0.013 0.000 0.713 95 K HN 0.010 nan 8.250 nan 0.000 0.439 96 D N 0.462 120.862 120.400 0.001 0.000 2.149 96 D HA -0.065 4.567 4.640 -0.013 0.000 0.201 96 D C 1.847 178.145 176.300 -0.003 0.000 0.972 96 D CA 0.946 54.941 54.000 -0.007 0.000 0.835 96 D CB 0.143 40.922 40.800 -0.034 0.000 0.966 96 D HN 0.254 nan 8.370 nan 0.000 0.476 97 L N -0.332 120.885 121.223 -0.011 0.000 2.463 97 L HA 0.109 4.441 4.340 -0.013 0.000 0.219 97 L C 1.783 178.751 176.870 0.164 0.000 1.088 97 L CA 0.937 55.782 54.840 0.008 0.000 0.849 97 L CB 0.200 42.149 42.059 -0.185 0.000 1.012 97 L HN 0.054 nan 8.230 nan 0.000 0.468 98 T N -4.345 110.272 114.554 0.104 0.000 3.016 98 T HA 0.210 4.552 4.350 -0.013 0.000 0.271 98 T C 0.948 175.710 174.700 0.103 0.000 0.968 98 T CA 0.134 62.302 62.100 0.113 0.000 0.891 98 T CB 0.224 69.145 68.868 0.088 0.000 1.149 98 T HN 0.085 nan 8.240 nan 0.000 0.524 99 G N 0.173 109.029 108.800 0.092 0.000 2.483 99 G HA2 0.354 4.306 3.960 -0.013 0.000 0.248 99 G HA3 0.354 4.306 3.960 -0.013 0.000 0.248 99 G C 0.935 175.919 174.900 0.141 0.000 1.248 99 G CA -0.274 44.884 45.100 0.096 0.000 0.838 99 G HN 0.438 nan 8.290 nan 0.000 0.566 100 C N 0.349 119.730 119.300 0.134 0.000 2.468 100 C HA 0.280 4.732 4.460 -0.013 0.000 0.277 100 C C 1.172 176.255 174.990 0.155 0.000 1.400 100 C CA 0.255 59.373 59.018 0.168 0.000 1.770 100 C CB -0.936 26.862 27.740 0.096 0.000 1.905 100 C HN 0.528 nan 8.230 nan 0.000 0.519 101 K N 0.113 120.584 120.400 0.118 0.000 2.502 101 K HA 0.244 4.556 4.320 -0.013 0.000 0.257 101 K C -0.423 176.230 176.600 0.088 0.000 0.938 101 K CA -0.606 55.743 56.287 0.103 0.000 0.819 101 K CB 1.379 33.913 32.500 0.057 0.000 1.333 101 K HN -0.008 nan 8.250 nan 0.000 0.434 102 K N -0.323 120.127 120.400 0.083 0.000 3.160 102 K HA -0.167 4.145 4.320 -0.013 0.000 0.280 102 K C -0.021 176.614 176.600 0.059 0.000 1.154 102 K CA 1.097 57.420 56.287 0.061 0.000 0.822 102 K CB -1.728 30.798 32.500 0.044 0.000 1.239 102 K HN 0.842 nan 8.250 nan 0.000 0.489 103 S N -0.953 114.794 115.700 0.078 0.000 2.786 103 S HA 0.433 4.895 4.470 -0.013 0.000 0.307 103 S C 0.873 175.498 174.600 0.041 0.000 1.121 103 S CA -0.993 57.242 58.200 0.059 0.000 0.975 103 S CB 1.859 65.106 63.200 0.077 0.000 1.220 103 S HN 0.162 nan 8.310 nan 0.000 0.550 104 K N -0.621 119.792 120.400 0.022 0.000 2.432 104 K HA 0.093 4.405 4.320 -0.013 0.000 0.196 104 K C 1.449 178.046 176.600 -0.005 0.000 1.038 104 K CA 0.614 56.905 56.287 0.008 0.000 0.986 104 K CB -0.454 32.041 32.500 -0.007 0.000 0.782 104 K HN 0.544 nan 8.250 nan 0.000 0.485 105 C N -0.248 119.029 119.300 -0.039 0.000 2.538 105 C HA 0.077 4.529 4.460 -0.013 0.000 0.281 105 C C 0.827 175.667 174.990 -0.251 0.000 1.320 105 C CA -0.019 58.888 59.018 -0.185 0.000 1.714 105 C CB -0.302 27.241 27.740 -0.328 0.000 2.095 105 C HN 0.362 nan 8.230 nan 0.000 0.497 106 H N 1.761 120.872 119.070 0.069 0.000 2.708 106 H HA 0.295 4.847 4.556 -0.007 0.000 0.320 106 H C -0.147 175.213 175.328 0.053 0.000 0.991 106 H CA -0.177 55.911 56.048 0.067 0.000 1.243 106 H CB 0.459 30.268 29.762 0.078 0.000 1.446 106 H HN 0.639 nan 8.280 nan 0.000 0.502 107 E N 0.000 120.295 120.200 0.158 0.000 2.725 107 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 107 E CA 0.000 56.460 56.400 0.100 0.000 0.976 107 E CB 0.000 29.743 29.700 0.072 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440