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 1gq5_1_A DATA FIRST_RESID 9 DATA SEQUENCE GMLPRLCCLE KGPNGYGFHL HGEKGKLGQY IRLVEPGSPA EKAGLLAGDR DATA SEQUENCE LVEVNGENVE KETHQQVVSR IRAALNAVRL LVVDPEEDSF L 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 9 G C 0.000 174.898 174.900 -0.004 0.000 0.946 9 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 10 M N 0.649 120.247 119.600 -0.004 0.000 2.357 10 M HA 0.417 4.898 4.480 0.002 0.000 0.266 10 M C 1.246 177.544 176.300 -0.004 0.000 1.095 10 M CA 0.561 55.859 55.300 -0.003 0.000 1.156 10 M CB -0.883 31.716 32.600 -0.003 0.000 1.365 10 M HN 0.152 nan 8.290 nan 0.000 0.447 11 L N 1.546 122.765 121.223 -0.006 0.000 2.461 11 L HA 0.070 4.411 4.340 0.002 0.000 0.272 11 L C -1.780 175.084 176.870 -0.010 0.000 1.197 11 L CA -1.522 53.314 54.840 -0.007 0.000 0.836 11 L CB -0.453 41.600 42.059 -0.009 0.000 1.105 11 L HN 0.008 nan 8.230 nan 0.000 0.477 12 P HA 0.044 nan 4.420 nan 0.000 0.269 12 P C -0.678 176.608 177.300 -0.023 0.000 1.209 12 P CA -0.438 62.652 63.100 -0.017 0.000 0.776 12 P CB 0.394 32.083 31.700 -0.020 0.000 0.876 13 R N 2.410 122.894 120.500 -0.026 0.000 2.538 13 R HA 0.144 4.485 4.340 0.002 0.000 0.282 13 R C -0.875 175.399 176.300 -0.043 0.000 1.009 13 R CA 0.037 56.118 56.100 -0.032 0.000 1.063 13 R CB -0.345 29.935 30.300 -0.034 0.000 0.945 13 R HN 0.342 nan 8.270 nan 0.000 0.414 14 L N 6.154 127.353 121.223 -0.040 0.000 2.325 14 L HA 0.386 4.727 4.340 0.002 0.000 0.281 14 L C -1.390 175.448 176.870 -0.053 0.000 1.004 14 L CA -0.288 54.523 54.840 -0.048 0.000 0.823 14 L CB 1.465 43.502 42.059 -0.038 0.000 1.236 14 L HN 0.777 nan 8.230 nan 0.000 0.415 15 C N 4.362 123.617 119.300 -0.074 0.000 2.251 15 C HA 0.458 4.919 4.460 0.002 0.000 0.323 15 C C -0.079 174.861 174.990 -0.083 0.000 1.241 15 C CA -0.919 58.048 59.018 -0.084 0.000 1.601 15 C CB -0.471 27.193 27.740 -0.126 0.000 2.251 15 C HN 0.834 nan 8.230 nan 0.000 0.488 16 C N 5.700 124.969 119.300 -0.052 0.000 2.239 16 C HA 0.561 5.022 4.460 0.002 0.000 0.323 16 C C 0.190 175.173 174.990 -0.012 0.000 1.205 16 C CA -0.688 58.308 59.018 -0.036 0.000 1.584 16 C CB -1.552 26.177 27.740 -0.017 0.000 2.201 16 C HN 0.790 nan 8.230 nan 0.000 0.475 17 L N 1.449 122.664 121.223 -0.014 0.000 2.325 17 L HA 0.667 5.008 4.340 0.002 0.000 0.278 17 L C -0.035 176.936 176.870 0.167 0.000 1.023 17 L CA -0.480 54.400 54.840 0.068 0.000 0.811 17 L CB 1.030 43.136 42.059 0.079 0.000 1.249 17 L HN 0.463 nan 8.230 nan 0.000 0.431 18 E N 1.956 122.263 120.200 0.180 0.000 2.174 18 E HA 0.190 4.542 4.350 0.002 0.000 0.282 18 E C -0.816 175.911 176.600 0.211 0.000 0.992 18 E CA -0.689 55.816 56.400 0.175 0.000 0.803 18 E CB 2.073 31.828 29.700 0.091 0.000 1.090 18 E HN 0.405 nan 8.360 nan 0.000 0.396 19 K N 1.975 122.482 120.400 0.177 0.000 2.453 19 K HA 0.063 4.384 4.320 0.002 0.000 0.280 19 K C 0.150 176.680 176.600 -0.117 0.000 1.045 19 K CA -0.013 56.166 56.287 -0.180 0.000 1.059 19 K CB 0.423 32.692 32.500 -0.386 0.000 0.901 19 K HN 0.598 nan 8.250 nan 0.000 0.475 20 G N 4.225 112.954 108.800 -0.120 0.000 2.531 20 G HA2 0.223 4.185 3.960 0.002 0.000 0.313 20 G HA3 0.223 4.185 3.960 0.002 0.000 0.313 20 G C -1.763 173.082 174.900 -0.091 0.000 1.238 20 G CA -1.283 43.778 45.100 -0.064 0.000 0.994 20 G HN 0.465 nan 8.290 nan 0.000 0.493 21 P HA -0.093 nan 4.420 nan 0.000 0.216 21 P C 0.747 178.008 177.300 -0.065 0.000 1.153 21 P CA 1.120 64.188 63.100 -0.054 0.000 0.858 21 P CB 0.079 31.760 31.700 -0.031 0.000 0.789 22 N N -0.507 118.160 118.700 -0.055 0.000 2.455 22 N HA 0.359 5.100 4.740 0.002 0.000 0.258 22 N C 0.688 176.148 175.510 -0.082 0.000 1.158 22 N CA 0.391 53.410 53.050 -0.053 0.000 0.893 22 N CB 0.011 38.486 38.487 -0.021 0.000 1.173 22 N HN 0.101 nan 8.380 nan 0.000 0.503 23 G N 0.378 109.086 108.800 -0.153 0.000 2.593 23 G HA2 -0.354 3.607 3.960 0.002 0.000 0.237 23 G HA3 -0.354 3.607 3.960 0.002 0.000 0.237 23 G C 0.070 174.825 174.900 -0.242 0.000 1.312 23 G CA -0.227 44.721 45.100 -0.253 0.000 0.896 23 G HN 0.248 nan 8.290 nan 0.000 0.574 24 Y N 0.951 121.248 120.300 -0.006 0.000 2.436 24 Y HA 0.380 4.931 4.550 0.002 0.000 0.288 24 Y C 2.487 178.496 175.900 0.183 0.000 1.112 24 Y CA 1.613 59.779 58.100 0.110 0.000 1.220 24 Y CB 0.134 38.724 38.460 0.217 0.000 1.073 24 Y HN 2.066 nan 8.280 nan 0.000 0.552 25 G N 0.255 109.188 108.800 0.222 0.000 2.215 25 G HA2 -0.190 3.771 3.960 0.002 0.000 0.198 25 G HA3 -0.190 3.771 3.960 0.002 0.000 0.198 25 G C -0.362 174.745 174.900 0.346 0.000 1.047 25 G CA -0.006 45.226 45.100 0.220 0.000 0.747 25 G HN 0.414 nan 8.290 nan 0.000 0.495 26 F N -1.498 118.538 119.950 0.144 0.000 2.693 26 F HA 0.775 5.303 4.527 0.001 0.000 0.309 26 F C -0.439 175.467 175.800 0.176 0.000 1.129 26 F CA -1.830 56.278 58.000 0.180 0.000 0.948 26 F CB 0.831 39.912 39.000 0.134 0.000 1.315 26 F HN 0.127 nan 8.300 nan 0.000 0.447 27 H N 1.354 120.544 119.070 0.200 0.000 2.483 27 H HA 0.694 5.251 4.556 0.002 0.000 0.338 27 H C -1.401 174.136 175.328 0.348 0.000 1.152 27 H CA -0.846 55.282 56.048 0.134 0.000 1.264 27 H CB 2.568 32.410 29.762 0.133 0.000 1.510 27 H HN 0.641 nan 8.280 nan 0.000 0.530 28 L N 2.294 123.742 121.223 0.375 0.000 2.386 28 L HA 0.291 4.632 4.340 0.002 0.000 0.271 28 L C -0.992 176.172 176.870 0.490 0.000 0.993 28 L CA -0.334 54.754 54.840 0.412 0.000 0.819 28 L CB 1.344 43.584 42.059 0.301 0.000 1.294 28 L HN 0.863 nan 8.230 nan 0.000 0.414 29 H N 1.657 120.910 119.070 0.306 0.000 3.064 29 H HA 0.814 5.372 4.556 0.002 0.000 0.352 29 H C -0.651 174.805 175.328 0.214 0.000 1.260 29 H CA -0.429 55.726 56.048 0.178 0.000 1.160 29 H CB 0.994 30.819 29.762 0.105 0.000 1.879 29 H HN 0.723 nan 8.280 nan 0.000 0.544 30 G N -0.336 108.523 108.800 0.099 0.000 2.702 30 G HA2 0.645 4.606 3.960 0.002 0.000 0.254 30 G HA3 0.645 4.606 3.960 0.002 0.000 0.254 30 G C -1.006 173.975 174.900 0.135 0.000 1.380 30 G CA -0.247 44.913 45.100 0.100 0.000 1.042 30 G HN 1.053 nan 8.290 nan 0.000 0.557 31 E N -1.850 118.409 120.200 0.098 0.000 2.307 31 E HA 0.653 5.004 4.350 0.002 0.000 0.280 31 E C -0.166 176.464 176.600 0.049 0.000 0.900 31 E CA -0.215 56.226 56.400 0.068 0.000 0.790 31 E CB 0.016 29.724 29.700 0.013 0.000 1.261 31 E HN 1.336 nan 8.360 nan 0.000 0.405 32 K N 0.200 120.621 120.400 0.035 0.000 2.548 32 K HA 0.436 4.757 4.320 0.002 0.000 0.277 32 K C 1.759 178.375 176.600 0.027 0.000 1.001 32 K CA 1.350 57.653 56.287 0.026 0.000 1.102 32 K CB -0.740 31.770 32.500 0.016 0.000 0.848 32 K HN 2.467 nan 8.250 nan 0.000 0.487 33 G N 0.359 109.176 108.800 0.028 0.000 4.148 33 G HA2 -0.152 3.809 3.960 0.002 0.000 0.221 33 G HA3 -0.152 3.809 3.960 0.002 0.000 0.221 33 G C 1.049 175.972 174.900 0.039 0.000 1.373 33 G CA 1.379 46.496 45.100 0.029 0.000 0.940 33 G HN 2.015 nan 8.290 nan 0.000 0.610 34 K N 1.320 121.747 120.400 0.045 0.000 2.167 34 K HA 0.735 5.056 4.320 0.002 0.000 0.275 34 K C 0.615 177.269 176.600 0.090 0.000 1.103 34 K CA 0.410 56.736 56.287 0.065 0.000 0.963 34 K CB 0.088 32.625 32.500 0.063 0.000 1.243 34 K HN 1.284 nan 8.250 nan 0.000 0.407 35 L N 1.457 122.722 121.223 0.070 0.000 2.499 35 L HA 0.483 4.824 4.340 0.002 0.000 0.281 35 L C 0.704 177.617 176.870 0.072 0.000 1.234 35 L CA 1.328 56.204 54.840 0.061 0.000 0.839 35 L CB 0.512 42.587 42.059 0.026 0.000 1.104 35 L HN 1.075 nan 8.230 nan 0.000 0.500 36 G N 3.173 111.999 108.800 0.042 0.000 2.453 36 G HA2 0.029 3.990 3.960 0.002 0.000 0.665 36 G HA3 0.029 3.990 3.960 0.002 0.000 0.665 36 G C -1.809 173.071 174.900 -0.032 0.000 1.411 36 G CA -0.888 44.184 45.100 -0.046 0.000 0.889 36 G HN 0.578 nan 8.290 nan 0.000 0.651 37 Q N -0.266 119.388 119.800 -0.243 0.000 2.345 37 Q HA 0.734 5.075 4.340 0.002 0.000 0.268 37 Q C -1.199 174.582 176.000 -0.366 0.000 1.054 37 Q CA -0.455 55.272 55.803 -0.127 0.000 0.835 37 Q CB 2.275 30.996 28.738 -0.027 0.000 1.339 37 Q HN 0.580 nan 8.270 nan 0.000 0.447 38 Y N 0.203 120.387 120.300 -0.194 0.000 2.524 38 Y HA 0.401 4.952 4.550 0.002 0.000 0.347 38 Y C 0.164 176.068 175.900 0.007 0.000 1.005 38 Y CA -1.056 56.950 58.100 -0.156 0.000 1.025 38 Y CB 1.342 39.637 38.460 -0.274 0.000 1.275 38 Y HN 0.384 nan 8.280 nan 0.000 0.460 39 I N 2.970 123.666 120.570 0.210 0.000 2.575 39 I HA 0.338 4.509 4.170 0.002 0.000 0.285 39 I C 0.108 176.417 176.117 0.319 0.000 1.085 39 I CA -0.134 61.309 61.300 0.239 0.000 1.403 39 I CB 0.963 39.002 38.000 0.065 0.000 1.409 39 I HN 0.692 nan 8.210 nan 0.000 0.557 40 R N 5.924 126.659 120.500 0.391 0.000 2.668 40 R HA 0.483 4.824 4.340 0.002 0.000 0.272 40 R C -1.108 175.341 176.300 0.250 0.000 1.019 40 R CA -0.721 55.563 56.100 0.306 0.000 0.894 40 R CB 1.364 31.877 30.300 0.356 0.000 1.228 40 R HN 0.520 nan 8.270 nan 0.000 0.460 41 L N 2.427 123.723 121.223 0.122 0.000 3.721 41 L HA -0.166 4.175 4.340 0.002 0.000 0.625 41 L C -0.836 176.145 176.870 0.185 0.000 1.186 41 L CA 0.049 54.940 54.840 0.085 0.000 0.961 41 L CB -1.144 40.876 42.059 -0.065 0.000 1.418 41 L HN 0.357 nan 8.230 nan 0.000 0.838 42 V N 0.904 120.916 119.914 0.162 0.000 2.455 42 V HA 0.167 4.288 4.120 0.002 0.000 0.273 42 V C 0.789 176.967 176.094 0.140 0.000 1.045 42 V CA -0.269 62.143 62.300 0.186 0.000 0.976 42 V CB 1.605 33.500 31.823 0.120 0.000 0.993 42 V HN 0.401 nan 8.190 nan 0.000 0.475 43 E N 8.177 128.473 120.200 0.159 0.000 2.344 43 E HA 0.222 4.573 4.350 0.002 0.000 0.270 43 E C -2.508 174.145 176.600 0.089 0.000 1.021 43 E CA -1.871 54.597 56.400 0.114 0.000 0.887 43 E CB 0.831 30.604 29.700 0.121 0.000 0.997 43 E HN 0.402 nan 8.360 nan 0.000 0.429 44 P HA 0.091 nan 4.420 nan 0.000 0.264 44 P C 0.253 177.583 177.300 0.051 0.000 1.193 44 P CA 1.175 64.305 63.100 0.051 0.000 0.763 44 P CB 0.709 32.432 31.700 0.038 0.000 0.810 45 G N 1.799 110.627 108.800 0.048 0.000 2.159 45 G HA2 -0.223 3.739 3.960 0.002 0.000 0.256 45 G HA3 -0.223 3.739 3.960 0.002 0.000 0.256 45 G C 0.337 175.269 174.900 0.054 0.000 0.977 45 G CA 0.295 45.421 45.100 0.043 0.000 0.652 45 G HN 0.778 nan 8.290 nan 0.000 0.531 46 S N -0.456 115.287 115.700 0.072 0.000 2.713 46 S HA 0.750 5.221 4.470 0.002 0.000 0.283 46 S C -0.835 173.827 174.600 0.103 0.000 1.161 46 S CA -0.761 57.495 58.200 0.094 0.000 0.999 46 S CB 2.599 65.877 63.200 0.129 0.000 1.039 46 S HN -0.067 nan 8.310 nan 0.000 0.548 47 P HA -0.123 nan 4.420 nan 0.000 0.215 47 P C 1.695 179.073 177.300 0.130 0.000 1.157 47 P CA 2.236 65.419 63.100 0.140 0.000 0.874 47 P CB -0.356 31.472 31.700 0.213 0.000 0.790 48 A N 0.072 123.001 122.820 0.183 0.000 1.884 48 A HA -0.318 4.003 4.320 0.002 0.000 0.219 48 A C 2.374 179.980 177.584 0.037 0.000 1.197 48 A CA 2.349 54.445 52.037 0.099 0.000 0.637 48 A CB -1.550 17.572 19.000 0.204 0.000 0.827 48 A HN 0.275 nan 8.150 nan 0.000 0.450 49 E N -0.553 119.688 120.200 0.068 0.000 2.106 49 E HA -0.219 4.133 4.350 0.002 0.000 0.192 49 E C 1.901 178.517 176.600 0.027 0.000 0.984 49 E CA 1.423 57.847 56.400 0.041 0.000 0.806 49 E CB -0.073 29.658 29.700 0.052 0.000 0.750 49 E HN 0.533 nan 8.360 nan 0.000 0.458 50 K N -0.001 120.421 120.400 0.037 0.000 2.211 50 K HA -0.027 4.295 4.320 0.002 0.000 0.203 50 K C 1.628 178.237 176.600 0.015 0.000 1.050 50 K CA 1.056 57.360 56.287 0.028 0.000 0.945 50 K CB 0.057 32.579 32.500 0.037 0.000 0.732 50 K HN 0.154 nan 8.250 nan 0.000 0.451 51 A N -0.626 122.199 122.820 0.008 0.000 2.251 51 A HA 0.296 4.617 4.320 0.002 0.000 0.209 51 A C 1.333 178.898 177.584 -0.032 0.000 1.187 51 A CA 0.725 52.754 52.037 -0.013 0.000 0.823 51 A CB -0.175 18.811 19.000 -0.024 0.000 0.846 51 A HN 0.342 nan 8.150 nan 0.000 0.486 52 G N -1.358 107.425 108.800 -0.028 0.000 2.176 52 G HA2 -0.172 3.790 3.960 0.002 0.000 0.232 52 G HA3 -0.172 3.790 3.960 0.002 0.000 0.232 52 G C 0.148 175.016 174.900 -0.054 0.000 0.986 52 G CA 0.053 45.133 45.100 -0.033 0.000 0.643 52 G HN 0.361 nan 8.290 nan 0.000 0.522 53 L N 0.301 121.473 121.223 -0.085 0.000 2.483 53 L HA 0.541 4.883 4.340 0.002 0.000 0.275 53 L C 0.613 177.446 176.870 -0.061 0.000 1.220 53 L CA 0.267 55.032 54.840 -0.125 0.000 0.833 53 L CB 0.725 42.637 42.059 -0.244 0.000 1.102 53 L HN 0.186 nan 8.230 nan 0.000 0.490 54 L N 2.497 123.692 121.223 -0.046 0.000 2.464 54 L HA 0.476 4.817 4.340 0.002 0.000 0.266 54 L C 0.002 176.889 176.870 0.029 0.000 0.965 54 L CA -0.653 54.187 54.840 0.001 0.000 0.833 54 L CB 1.820 43.882 42.059 0.005 0.000 1.296 54 L HN 0.656 nan 8.230 nan 0.000 0.405 55 A N 1.534 124.391 122.820 0.060 0.000 2.555 55 A HA 0.473 4.794 4.320 0.002 0.000 0.233 55 A C 1.292 178.933 177.584 0.094 0.000 1.060 55 A CA 1.115 53.212 52.037 0.100 0.000 0.759 55 A CB -0.062 18.996 19.000 0.096 0.000 0.995 55 A HN 1.303 nan 8.150 nan 0.000 0.506 56 G N 1.102 109.983 108.800 0.134 0.000 2.317 56 G HA2 -0.198 3.763 3.960 0.002 0.000 0.227 56 G HA3 -0.198 3.763 3.960 0.002 0.000 0.227 56 G C 0.053 175.050 174.900 0.162 0.000 1.042 56 G CA 0.339 45.515 45.100 0.126 0.000 0.623 56 G HN 0.866 nan 8.290 nan 0.000 0.509 57 D N 1.063 121.528 120.400 0.109 0.000 2.443 57 D HA 0.415 5.056 4.640 0.002 0.000 0.239 57 D C 0.846 177.187 176.300 0.069 0.000 1.136 57 D CA 0.148 54.187 54.000 0.065 0.000 0.879 57 D CB 0.747 41.541 40.800 -0.012 0.000 1.195 57 D HN 0.570 nan 8.370 nan 0.000 0.443 58 R N 1.928 122.413 120.500 -0.026 0.000 2.428 58 R HA 0.372 4.713 4.340 0.002 0.000 0.294 58 R C -0.925 175.231 176.300 -0.241 0.000 1.000 58 R CA -0.825 55.094 56.100 -0.303 0.000 0.960 58 R CB 0.631 30.704 30.300 -0.379 0.000 1.076 58 R HN 0.240 nan 8.270 nan 0.000 0.475 59 L N 5.747 126.798 121.223 -0.287 0.000 2.260 59 L HA 0.209 4.550 4.340 0.002 0.000 0.289 59 L C -0.071 176.694 176.870 -0.176 0.000 1.057 59 L CA 0.260 54.991 54.840 -0.182 0.000 0.811 59 L CB 1.730 43.708 42.059 -0.135 0.000 1.184 59 L HN 0.656 nan 8.230 nan 0.000 0.429 60 V N 3.589 123.423 119.914 -0.133 0.000 2.922 60 V HA 0.280 4.401 4.120 0.002 0.000 0.242 60 V C 0.551 176.587 176.094 -0.097 0.000 1.094 60 V CA 0.515 62.746 62.300 -0.116 0.000 1.106 60 V CB -0.079 31.694 31.823 -0.083 0.000 0.799 60 V HN 0.772 nan 8.190 nan 0.000 0.474 61 E N -0.704 119.446 120.200 -0.085 0.000 2.331 61 E HA 0.570 4.921 4.350 0.002 0.000 0.275 61 E C -1.785 174.772 176.600 -0.071 0.000 0.895 61 E CA -0.394 55.963 56.400 -0.071 0.000 0.753 61 E CB 3.278 32.944 29.700 -0.057 0.000 1.216 61 E HN -0.026 nan 8.360 nan 0.000 0.434 62 V N 3.392 123.269 119.914 -0.062 0.000 2.444 62 V HA 0.189 4.310 4.120 0.002 0.000 0.294 62 V C -0.092 175.974 176.094 -0.047 0.000 1.022 62 V CA -0.901 61.364 62.300 -0.058 0.000 0.850 62 V CB 1.322 33.115 31.823 -0.051 0.000 0.992 62 V HN 0.752 nan 8.190 nan 0.000 0.426 63 N N 4.072 122.745 118.700 -0.046 0.000 2.716 63 N HA -0.223 4.518 4.740 0.002 0.000 0.250 63 N C 1.152 176.646 175.510 -0.028 0.000 1.033 63 N CA 1.540 54.570 53.050 -0.032 0.000 0.727 63 N CB -1.016 37.457 38.487 -0.022 0.000 0.950 63 N HN 1.553 nan 8.380 nan 0.000 0.541 64 G N -1.607 107.174 108.800 -0.032 0.000 2.143 64 G HA2 -0.295 3.666 3.960 0.002 0.000 0.249 64 G HA3 -0.295 3.666 3.960 0.002 0.000 0.249 64 G C -0.390 174.493 174.900 -0.027 0.000 0.981 64 G CA 0.430 45.514 45.100 -0.027 0.000 0.665 64 G HN 0.422 nan 8.290 nan 0.000 0.528 65 E N 0.105 120.285 120.200 -0.033 0.000 2.187 65 E HA 0.293 4.645 4.350 0.002 0.000 0.268 65 E C -0.210 176.362 176.600 -0.047 0.000 0.896 65 E CA -0.922 55.457 56.400 -0.036 0.000 0.766 65 E CB 1.157 30.838 29.700 -0.033 0.000 1.142 65 E HN 0.362 nan 8.360 nan 0.000 0.408 66 N N 1.458 120.127 118.700 -0.051 0.000 2.416 66 N HA 0.030 4.771 4.740 0.002 0.000 0.265 66 N C 0.619 176.079 175.510 -0.084 0.000 1.195 66 N CA -0.051 52.957 53.050 -0.071 0.000 0.943 66 N CB 0.435 38.878 38.487 -0.073 0.000 1.115 66 N HN 0.241 nan 8.380 nan 0.000 0.481 67 V N 0.417 120.274 119.914 -0.095 0.000 3.214 67 V HA 0.226 4.347 4.120 0.002 0.000 0.330 67 V C 1.136 177.155 176.094 -0.125 0.000 1.403 67 V CA -0.143 62.099 62.300 -0.097 0.000 1.143 67 V CB 0.022 31.795 31.823 -0.083 0.000 1.098 67 V HN 0.636 nan 8.190 nan 0.000 0.463 68 E N 2.175 122.278 120.200 -0.161 0.000 2.160 68 E HA -0.094 4.257 4.350 0.002 0.000 0.195 68 E C 1.644 178.130 176.600 -0.190 0.000 0.991 68 E CA 1.804 58.082 56.400 -0.202 0.000 0.810 68 E CB 0.061 29.591 29.700 -0.283 0.000 0.742 68 E HN 0.813 nan 8.360 nan 0.000 0.466 69 K N 1.704 121.998 120.400 -0.176 0.000 3.084 69 K HA 0.206 4.527 4.320 0.002 0.000 0.210 69 K C -0.417 176.132 176.600 -0.085 0.000 1.137 69 K CA -0.082 56.124 56.287 -0.135 0.000 1.010 69 K CB 0.297 32.695 32.500 -0.170 0.000 0.806 69 K HN 0.003 nan 8.250 nan 0.000 0.460 70 E N 0.699 120.856 120.200 -0.071 0.000 2.244 70 E HA 0.326 4.677 4.350 0.002 0.000 0.266 70 E C 0.011 176.600 176.600 -0.020 0.000 0.914 70 E CA -0.764 55.608 56.400 -0.046 0.000 0.794 70 E CB 1.878 31.546 29.700 -0.053 0.000 1.210 70 E HN 0.532 nan 8.360 nan 0.000 0.414 71 T N -1.449 113.103 114.554 -0.002 0.000 2.795 71 T HA -0.069 4.283 4.350 0.002 0.000 0.314 71 T C 1.156 175.887 174.700 0.051 0.000 1.069 71 T CA -0.013 62.107 62.100 0.034 0.000 1.071 71 T CB 0.626 69.516 68.868 0.038 0.000 0.988 71 T HN 0.636 nan 8.240 nan 0.000 0.543 72 H N 0.350 119.425 119.070 0.009 0.000 2.353 72 H HA -0.139 4.417 4.556 0.001 0.000 0.298 72 H C 2.357 177.693 175.328 0.012 0.000 1.103 72 H CA 2.530 58.589 56.048 0.019 0.000 1.293 72 H CB -0.125 29.660 29.762 0.038 0.000 1.372 72 H HN 0.793 nan 8.280 nan 0.000 0.501 73 Q N -0.447 119.349 119.800 -0.008 0.000 2.079 73 Q HA -0.168 4.173 4.340 0.002 0.000 0.200 73 Q C 2.383 178.333 176.000 -0.082 0.000 0.974 73 Q CA 1.561 57.328 55.803 -0.060 0.000 0.840 73 Q CB 0.115 28.862 28.738 0.014 0.000 0.898 73 Q HN 0.669 nan 8.270 nan 0.000 0.430 74 Q N -0.712 119.056 119.800 -0.053 0.000 2.050 74 Q HA -0.161 4.181 4.340 0.002 0.000 0.202 74 Q C 2.149 178.105 176.000 -0.073 0.000 0.980 74 Q CA 1.791 57.563 55.803 -0.052 0.000 0.840 74 Q CB 0.004 28.720 28.738 -0.036 0.000 0.898 74 Q HN 0.257 nan 8.270 nan 0.000 0.424 75 V N 0.206 120.063 119.914 -0.094 0.000 2.358 75 V HA -0.207 3.914 4.120 0.002 0.000 0.246 75 V C 2.240 178.267 176.094 -0.112 0.000 1.047 75 V CA 1.323 63.566 62.300 -0.095 0.000 1.035 75 V CB -0.492 31.281 31.823 -0.084 0.000 0.658 75 V HN 0.174 nan 8.190 nan 0.000 0.452 76 V N -0.152 119.644 119.914 -0.197 0.000 2.343 76 V HA -0.239 3.882 4.120 0.002 0.000 0.247 76 V C 2.619 178.654 176.094 -0.100 0.000 1.051 76 V CA 2.298 64.486 62.300 -0.186 0.000 1.036 76 V CB -0.576 31.056 31.823 -0.319 0.000 0.654 76 V HN 0.550 nan 8.190 nan 0.000 0.451 77 S N -0.522 115.125 115.700 -0.089 0.000 2.370 77 S HA -0.237 4.235 4.470 0.002 0.000 0.226 77 S C 2.096 176.677 174.600 -0.031 0.000 1.033 77 S CA 1.741 59.911 58.200 -0.049 0.000 1.011 77 S CB -0.292 62.883 63.200 -0.041 0.000 0.852 77 S HN 0.546 nan 8.310 nan 0.000 0.457 78 R N 0.528 121.007 120.500 -0.036 0.000 2.073 78 R HA 0.023 4.365 4.340 0.002 0.000 0.234 78 R C 2.281 178.578 176.300 -0.005 0.000 1.134 78 R CA 1.463 57.550 56.100 -0.022 0.000 0.952 78 R CB -0.528 29.754 30.300 -0.030 0.000 0.850 78 R HN 0.379 nan 8.270 nan 0.000 0.433 79 I N 0.503 121.068 120.570 -0.007 0.000 2.163 79 I HA -0.315 3.857 4.170 0.002 0.000 0.243 79 I C 2.511 178.675 176.117 0.079 0.000 1.085 79 I CA 1.487 62.801 61.300 0.023 0.000 1.347 79 I CB -0.272 37.741 38.000 0.023 0.000 1.044 79 I HN 0.155 nan 8.210 nan 0.000 0.408 80 R N 0.451 120.978 120.500 0.045 0.000 2.115 80 R HA -0.081 4.260 4.340 0.002 0.000 0.230 80 R C 2.334 178.659 176.300 0.043 0.000 1.111 80 R CA 1.291 57.421 56.100 0.050 0.000 0.976 80 R CB -0.291 30.010 30.300 0.000 0.000 0.870 80 R HN 0.378 nan 8.270 nan 0.000 0.445 81 A N 1.269 124.105 122.820 0.027 0.000 2.016 81 A HA 0.177 4.498 4.320 0.002 0.000 0.217 81 A C 1.171 178.774 177.584 0.032 0.000 1.162 81 A CA 0.618 52.666 52.037 0.019 0.000 0.662 81 A CB -0.174 18.829 19.000 0.006 0.000 0.812 81 A HN 0.338 nan 8.150 nan 0.000 0.450 82 A N -0.593 122.257 122.820 0.051 0.000 2.536 82 A HA 0.382 4.703 4.320 0.002 0.000 0.234 82 A C 1.156 178.782 177.584 0.069 0.000 1.076 82 A CA 0.171 52.243 52.037 0.060 0.000 0.769 82 A CB 0.039 19.084 19.000 0.076 0.000 1.020 82 A HN 0.425 nan 8.150 nan 0.000 0.508 83 L N 0.494 121.750 121.223 0.055 0.000 2.185 83 L HA 0.017 4.358 4.340 0.002 0.000 0.198 83 L C 1.722 178.621 176.870 0.048 0.000 1.079 83 L CA 0.844 55.707 54.840 0.039 0.000 0.780 83 L CB -0.352 41.722 42.059 0.024 0.000 0.955 83 L HN 0.762 nan 8.230 nan 0.000 0.462 84 N N -0.735 118.003 118.700 0.063 0.000 2.348 84 N HA 0.250 4.991 4.740 0.002 0.000 0.183 84 N C 0.167 175.756 175.510 0.133 0.000 1.094 84 N CA 0.588 53.678 53.050 0.067 0.000 0.885 84 N CB 1.587 40.100 38.487 0.045 0.000 1.065 84 N HN 0.195 nan 8.380 nan 0.000 0.472 85 A N 0.284 123.201 122.820 0.162 0.000 2.610 85 A HA 0.643 4.965 4.320 0.002 0.000 0.291 85 A C -1.346 176.304 177.584 0.110 0.000 1.086 85 A CA -0.612 51.532 52.037 0.178 0.000 0.677 85 A CB 1.324 20.379 19.000 0.092 0.000 1.278 85 A HN -0.052 nan 8.150 nan 0.000 0.414 86 V N -1.644 118.268 119.914 -0.004 0.000 2.888 86 V HA 0.816 4.937 4.120 0.002 0.000 0.309 86 V C -0.825 175.207 176.094 -0.104 0.000 1.114 86 V CA -0.999 61.247 62.300 -0.091 0.000 0.940 86 V CB 1.757 33.449 31.823 -0.219 0.000 1.021 86 V HN 0.893 nan 8.190 nan 0.000 0.426 87 R N 3.780 124.234 120.500 -0.077 0.000 2.265 87 R HA 0.735 5.076 4.340 0.002 0.000 0.328 87 R C -1.164 175.081 176.300 -0.092 0.000 0.969 87 R CA -0.529 55.526 56.100 -0.075 0.000 0.832 87 R CB 1.685 31.956 30.300 -0.047 0.000 1.139 87 R HN 0.744 nan 8.270 nan 0.000 0.457 88 L N 4.690 125.843 121.223 -0.117 0.000 2.280 88 L HA 0.373 4.715 4.340 0.002 0.000 0.287 88 L C -0.722 176.082 176.870 -0.110 0.000 1.023 88 L CA -1.000 53.762 54.840 -0.129 0.000 0.819 88 L CB 1.300 43.241 42.059 -0.196 0.000 1.212 88 L HN 0.317 nan 8.230 nan 0.000 0.420 89 L N 6.123 127.291 121.223 -0.090 0.000 2.260 89 L HA 0.520 4.861 4.340 0.002 0.000 0.289 89 L C -0.124 176.696 176.870 -0.085 0.000 1.057 89 L CA -0.131 54.663 54.840 -0.075 0.000 0.811 89 L CB 1.312 43.336 42.059 -0.058 0.000 1.184 89 L HN 0.394 nan 8.230 nan 0.000 0.429 90 V N 3.913 123.779 119.914 -0.081 0.000 2.960 90 V HA 0.948 5.069 4.120 0.002 0.000 0.315 90 V C -0.474 175.588 176.094 -0.054 0.000 1.087 90 V CA -0.577 61.675 62.300 -0.081 0.000 0.982 90 V CB 1.760 33.527 31.823 -0.092 0.000 1.039 90 V HN 0.642 nan 8.190 nan 0.000 0.437 91 V N -1.084 118.802 119.914 -0.047 0.000 3.040 91 V HA 0.697 4.818 4.120 0.002 0.000 0.312 91 V C -0.871 175.222 176.094 -0.001 0.000 1.115 91 V CA -0.509 61.779 62.300 -0.020 0.000 0.998 91 V CB 1.902 33.718 31.823 -0.012 0.000 1.042 91 V HN 1.060 nan 8.190 nan 0.000 0.433 92 D N 2.570 122.978 120.400 0.014 0.000 2.339 92 D HA 0.436 5.077 4.640 0.002 0.000 0.241 92 D C -1.816 174.514 176.300 0.050 0.000 1.183 92 D CA -2.160 51.860 54.000 0.034 0.000 0.859 92 D CB 1.888 42.703 40.800 0.025 0.000 1.067 92 D HN 0.333 nan 8.370 nan 0.000 0.484 93 P HA -0.112 nan 4.420 nan 0.000 0.221 93 P C 0.850 178.198 177.300 0.080 0.000 1.145 93 P CA 0.795 63.961 63.100 0.111 0.000 0.795 93 P CB 0.270 32.098 31.700 0.212 0.000 0.775 94 E N -0.321 119.914 120.200 0.059 0.000 2.435 94 E HA -0.095 4.257 4.350 0.002 0.000 0.195 94 E C 1.279 177.898 176.600 0.033 0.000 1.029 94 E CA 0.562 56.987 56.400 0.041 0.000 0.865 94 E CB 0.089 29.809 29.700 0.032 0.000 0.833 94 E HN 0.285 nan 8.360 nan 0.000 0.510 95 E N -0.148 120.071 120.200 0.032 0.000 2.514 95 E HA 0.046 4.397 4.350 0.002 0.000 0.215 95 E C -0.367 176.247 176.600 0.024 0.000 0.946 95 E CA -0.098 56.316 56.400 0.023 0.000 1.038 95 E CB 0.794 30.504 29.700 0.017 0.000 1.069 95 E HN 0.053 nan 8.360 nan 0.000 0.503 96 D N 0.384 120.804 120.400 0.033 0.000 2.646 96 D HA 0.303 4.944 4.640 0.002 0.000 0.245 96 D C -1.147 175.183 176.300 0.051 0.000 1.099 96 D CA -0.231 53.790 54.000 0.035 0.000 0.849 96 D CB 1.993 42.811 40.800 0.030 0.000 1.448 96 D HN -0.181 nan 8.370 nan 0.000 0.489 97 S N 1.850 117.581 115.700 0.051 0.000 2.569 97 S HA 0.437 4.908 4.470 0.002 0.000 0.280 97 S C -0.784 173.876 174.600 0.099 0.000 1.111 97 S CA -0.708 57.537 58.200 0.075 0.000 0.887 97 S CB 1.536 64.764 63.200 0.048 0.000 1.095 97 S HN 0.447 nan 8.310 nan 0.000 0.476 98 F N 3.185 123.134 119.950 -0.002 0.000 2.385 98 F HA 0.694 5.223 4.527 0.002 0.000 0.336 98 F C -1.017 174.782 175.800 -0.002 0.000 1.100 98 F CA -0.449 57.548 58.000 -0.006 0.000 1.116 98 F CB 0.357 39.350 39.000 -0.011 0.000 1.166 98 F HN 0.296 nan 8.300 nan 0.000 0.511 99 L N 0.000 120.525 121.223 -1.164 0.000 2.949 99 L HA 0.000 4.341 4.340 0.002 0.000 0.249 99 L CA 0.000 54.331 54.840 -0.848 0.000 0.813 99 L CB 0.000 41.823 42.059 -0.393 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502