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 1tzy_1_A DATA FIRST_RESID 13 DATA SEQUENCE KAKSRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAIRNDEE LNKLLGKVTI AQGGVLPNIQ DATA SEQUENCE AVLLPK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.604 176.600 0.007 0.000 0.988 13 K CA 0.000 56.290 56.287 0.006 0.000 0.838 13 K CB 0.000 32.503 32.500 0.005 0.000 1.064 14 A N 2.580 125.405 122.820 0.008 0.000 2.561 14 A HA 0.038 4.358 4.320 -0.000 0.000 0.234 14 A C 0.161 177.752 177.584 0.012 0.000 1.055 14 A CA 0.430 52.474 52.037 0.010 0.000 0.756 14 A CB 0.181 19.188 19.000 0.011 0.000 0.986 14 A HN 0.597 nan 8.150 nan 0.000 0.505 15 K N 1.739 122.147 120.400 0.013 0.000 2.298 15 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 15 K C 0.635 177.246 176.600 0.018 0.000 1.032 15 K CA 0.162 56.457 56.287 0.014 0.000 0.958 15 K CB 0.461 32.969 32.500 0.014 0.000 0.978 15 K HN 0.909 nan 8.250 nan 0.000 0.472 16 S N 3.364 119.075 115.700 0.019 0.000 2.579 16 S HA 0.081 4.551 4.470 -0.000 0.000 0.275 16 S C 1.043 175.661 174.600 0.030 0.000 1.345 16 S CA -0.290 57.925 58.200 0.024 0.000 1.031 16 S CB 1.174 64.388 63.200 0.023 0.000 0.892 16 S HN 0.696 nan 8.310 nan 0.000 0.529 17 R N 1.619 122.141 120.500 0.038 0.000 2.105 17 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 17 R C 2.587 178.912 176.300 0.041 0.000 1.135 17 R CA 1.732 57.858 56.100 0.043 0.000 0.967 17 R CB -0.800 29.536 30.300 0.059 0.000 0.861 17 R HN 0.716 nan 8.270 nan 0.000 0.442 18 S N 0.322 116.048 115.700 0.043 0.000 2.353 18 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 18 S C 2.038 176.661 174.600 0.037 0.000 1.035 18 S CA 1.447 59.675 58.200 0.047 0.000 1.025 18 S CB -0.278 62.954 63.200 0.054 0.000 0.902 18 S HN 0.268 nan 8.310 nan 0.000 0.440 19 S N 0.888 116.606 115.700 0.030 0.000 2.372 19 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 19 S C 1.958 176.570 174.600 0.020 0.000 1.044 19 S CA 1.305 59.519 58.200 0.023 0.000 1.050 19 S CB -0.212 63.000 63.200 0.019 0.000 0.901 19 S HN 0.398 nan 8.310 nan 0.000 0.447 20 R N 0.345 120.858 120.500 0.021 0.000 2.152 20 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 20 R C 2.087 178.396 176.300 0.014 0.000 1.117 20 R CA 1.142 57.252 56.100 0.017 0.000 0.981 20 R CB -0.215 30.097 30.300 0.020 0.000 0.870 20 R HN 0.380 nan 8.270 nan 0.000 0.451 21 A N -0.333 122.497 122.820 0.017 0.000 2.238 21 A HA 0.263 4.583 4.320 -0.000 0.000 0.210 21 A C 1.315 178.901 177.584 0.003 0.000 1.179 21 A CA 0.590 52.632 52.037 0.009 0.000 0.827 21 A CB 0.142 19.150 19.000 0.013 0.000 0.856 21 A HN 0.383 nan 8.150 nan 0.000 0.488 22 G N -1.003 107.804 108.800 0.011 0.000 2.147 22 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 22 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 22 G C -0.074 174.839 174.900 0.021 0.000 1.005 22 G CA 0.462 45.568 45.100 0.011 0.000 0.713 22 G HN 0.457 nan 8.290 nan 0.000 0.515 23 L N -0.743 120.503 121.223 0.037 0.000 2.330 23 L HA 0.522 4.862 4.340 -0.000 0.000 0.271 23 L C 1.281 178.207 176.870 0.093 0.000 1.013 23 L CA -1.299 53.581 54.840 0.067 0.000 0.816 23 L CB 1.519 43.625 42.059 0.078 0.000 1.287 23 L HN -0.059 nan 8.230 nan 0.000 0.435 24 Q N 0.962 120.850 119.800 0.146 0.000 2.259 24 Q HA 0.190 4.530 4.340 -0.000 0.000 0.201 24 Q C 0.167 176.275 176.000 0.180 0.000 0.938 24 Q CA 0.684 56.578 55.803 0.151 0.000 0.872 24 Q CB 0.158 28.998 28.738 0.170 0.000 0.971 24 Q HN 0.424 nan 8.270 nan 0.000 0.494 25 F N 3.768 123.724 119.950 0.011 0.000 2.506 25 F HA 0.082 4.609 4.527 -0.000 0.000 0.351 25 F C -1.616 174.194 175.800 0.017 0.000 1.136 25 F CA -1.835 56.173 58.000 0.014 0.000 1.298 25 F CB 0.595 39.604 39.000 0.015 0.000 1.145 25 F HN -0.074 nan 8.300 nan 0.000 0.593 26 P HA 0.056 nan 4.420 nan 0.000 0.277 26 P C 0.442 177.795 177.300 0.089 0.000 1.354 26 P CA 0.105 63.238 63.100 0.055 0.000 0.891 26 P CB 1.169 32.867 31.700 -0.002 0.000 1.058 27 V N 4.271 124.237 119.914 0.087 0.000 2.358 27 V HA -0.157 3.962 4.120 -0.000 0.000 0.246 27 V C 2.688 178.845 176.094 0.105 0.000 1.047 27 V CA 2.759 65.111 62.300 0.087 0.000 1.035 27 V CB -1.413 30.452 31.823 0.069 0.000 0.658 27 V HN 0.599 nan 8.190 nan 0.000 0.452 28 G N -0.242 108.615 108.800 0.096 0.000 2.402 28 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 28 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 28 G C 1.681 176.645 174.900 0.108 0.000 1.162 28 G CA 0.919 46.085 45.100 0.109 0.000 0.777 28 G HN 0.391 nan 8.290 nan 0.000 0.539 29 R N 0.379 120.926 120.500 0.078 0.000 2.073 29 R HA 0.004 4.344 4.340 -0.000 0.000 0.234 29 R C 2.637 178.997 176.300 0.099 0.000 1.134 29 R CA 1.400 57.542 56.100 0.070 0.000 0.952 29 R CB -1.029 29.294 30.300 0.039 0.000 0.850 29 R HN 0.208 nan 8.270 nan 0.000 0.433 30 V N 0.154 120.134 119.914 0.110 0.000 2.332 30 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 30 V C 2.204 178.389 176.094 0.152 0.000 1.055 30 V CA 2.352 64.723 62.300 0.118 0.000 1.038 30 V CB -0.717 31.169 31.823 0.106 0.000 0.651 30 V HN 0.530 nan 8.190 nan 0.000 0.450 31 H N -0.026 119.079 119.070 0.058 0.000 2.321 31 H HA -0.230 4.326 4.556 -0.000 0.000 0.300 31 H C 2.598 177.960 175.328 0.058 0.000 1.087 31 H CA 1.858 57.939 56.048 0.055 0.000 1.319 31 H CB 0.194 29.983 29.762 0.045 0.000 1.379 31 H HN 0.280 nan 8.280 nan 0.000 0.501 32 R N 0.505 121.116 120.500 0.185 0.000 2.081 32 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 32 R C 2.173 178.538 176.300 0.108 0.000 1.131 32 R CA 1.479 57.632 56.100 0.089 0.000 0.960 32 R CB -0.286 30.044 30.300 0.051 0.000 0.856 32 R HN 0.357 nan 8.270 nan 0.000 0.436 33 L N 0.150 121.449 121.223 0.128 0.000 2.109 33 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 33 L C 2.299 179.291 176.870 0.205 0.000 1.086 33 L CA 0.800 55.722 54.840 0.136 0.000 0.760 33 L CB -0.290 41.843 42.059 0.124 0.000 0.910 33 L HN 0.260 nan 8.230 nan 0.000 0.437 34 L N -0.566 120.788 121.223 0.218 0.000 2.046 34 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 34 L C 2.790 179.842 176.870 0.304 0.000 1.077 34 L CA 1.395 56.402 54.840 0.279 0.000 0.747 34 L CB -0.428 41.742 42.059 0.186 0.000 0.896 34 L HN 0.210 nan 8.230 nan 0.000 0.432 35 R N -0.149 120.474 120.500 0.204 0.000 2.090 35 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 35 R C 2.264 178.606 176.300 0.069 0.000 1.110 35 R CA 0.938 57.112 56.100 0.124 0.000 0.973 35 R CB -0.149 30.186 30.300 0.059 0.000 0.869 35 R HN 0.265 nan 8.270 nan 0.000 0.440 36 K N -0.155 120.284 120.400 0.065 0.000 2.211 36 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 36 K C 1.844 178.419 176.600 -0.042 0.000 1.050 36 K CA 1.160 57.457 56.287 0.018 0.000 0.945 36 K CB -0.003 32.514 32.500 0.030 0.000 0.732 36 K HN 0.278 nan 8.250 nan 0.000 0.451 37 G N 0.767 109.528 108.800 -0.065 0.000 2.813 37 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.209 37 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.209 37 G C 0.239 174.773 174.900 -0.610 0.000 1.150 37 G CA -0.187 44.672 45.100 -0.401 0.000 0.785 37 G HN 0.310 nan 8.290 nan 0.000 0.535 38 N N -0.935 117.595 118.700 -0.282 0.000 2.688 38 N HA -0.217 4.522 4.740 -0.000 0.000 0.258 38 N C 0.317 175.690 175.510 -0.228 0.000 1.016 38 N CA 0.343 53.280 53.050 -0.188 0.000 0.747 38 N CB -1.583 36.815 38.487 -0.149 0.000 0.895 38 N HN 0.542 nan 8.380 nan 0.000 0.543 39 Y N -1.175 119.137 120.300 0.020 0.000 2.420 39 Y HA 0.360 4.910 4.550 -0.000 0.000 0.292 39 Y C 1.574 177.482 175.900 0.013 0.000 1.119 39 Y CA 1.007 59.117 58.100 0.016 0.000 1.229 39 Y CB 0.431 38.903 38.460 0.019 0.000 1.026 39 Y HN 0.441 nan 8.280 nan 0.000 0.554 40 A N -0.906 122.006 122.820 0.154 0.000 2.564 40 A HA 0.284 4.604 4.320 -0.000 0.000 0.291 40 A C 0.442 178.063 177.584 0.062 0.000 1.102 40 A CA -0.556 51.536 52.037 0.091 0.000 0.660 40 A CB 0.593 19.647 19.000 0.090 0.000 1.283 40 A HN 0.067 nan 8.150 nan 0.000 0.430 41 E N -0.376 119.850 120.200 0.043 0.000 2.072 41 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 41 E C 0.216 176.841 176.600 0.041 0.000 0.985 41 E CA 0.940 57.359 56.400 0.032 0.000 0.801 41 E CB 0.104 29.818 29.700 0.023 0.000 0.750 41 E HN 0.463 nan 8.360 nan 0.000 0.452 42 R N -0.404 120.127 120.500 0.051 0.000 2.750 42 R HA 0.458 4.798 4.340 -0.000 0.000 0.281 42 R C -1.354 175.000 176.300 0.090 0.000 0.972 42 R CA -0.699 55.439 56.100 0.063 0.000 0.912 42 R CB 2.656 32.986 30.300 0.050 0.000 1.187 42 R HN -0.155 nan 8.270 nan 0.000 0.464 43 V N 1.781 121.778 119.914 0.139 0.000 2.407 43 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 43 V C 0.601 176.826 176.094 0.218 0.000 1.018 43 V CA -0.875 61.532 62.300 0.177 0.000 0.842 43 V CB 1.555 33.536 31.823 0.263 0.000 0.996 43 V HN 0.965 nan 8.190 nan 0.000 0.426 44 G N 2.906 111.754 108.800 0.080 0.000 2.594 44 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 44 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 44 G C 1.060 175.950 174.900 -0.017 0.000 1.229 44 G CA 0.237 45.367 45.100 0.050 0.000 0.843 44 G HN 1.025 nan 8.290 nan 0.000 0.578 45 A N 0.972 123.813 122.820 0.036 0.000 1.969 45 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 45 A C 2.500 180.035 177.584 -0.081 0.000 1.169 45 A CA 2.018 54.063 52.037 0.013 0.000 0.635 45 A CB -0.525 18.526 19.000 0.085 0.000 0.810 45 A HN 0.985 nan 8.150 nan 0.000 0.445 46 G N -0.768 108.006 108.800 -0.043 0.000 2.511 46 G HA2 0.147 4.107 3.960 -0.000 0.000 0.217 46 G HA3 0.147 4.107 3.960 -0.000 0.000 0.217 46 G C 1.632 176.516 174.900 -0.027 0.000 1.133 46 G CA 1.098 46.188 45.100 -0.016 0.000 0.792 46 G HN 0.689 nan 8.290 nan 0.000 0.539 47 A N 2.147 124.909 122.820 -0.096 0.000 1.873 47 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 47 A C 1.009 178.545 177.584 -0.080 0.000 1.193 47 A CA 2.148 54.124 52.037 -0.102 0.000 0.629 47 A CB -1.265 17.659 19.000 -0.128 0.000 0.826 47 A HN 0.415 nan 8.150 nan 0.000 0.447 48 P HA -0.053 nan 4.420 nan 0.000 0.221 48 P C 1.538 178.833 177.300 -0.007 0.000 1.150 48 P CA 1.348 64.388 63.100 -0.099 0.000 0.800 48 P CB -0.188 31.396 31.700 -0.193 0.000 0.787 49 V N -0.741 119.172 119.914 -0.002 0.000 2.307 49 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 49 V C 2.614 178.739 176.094 0.053 0.000 1.045 49 V CA 1.661 63.978 62.300 0.029 0.000 1.024 49 V CB -1.581 30.256 31.823 0.025 0.000 0.651 49 V HN -0.023 nan 8.190 nan 0.000 0.449 50 Y N 0.083 120.354 120.300 -0.048 0.000 2.128 50 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 50 Y C 2.374 178.246 175.900 -0.046 0.000 1.154 50 Y CA 2.024 60.095 58.100 -0.048 0.000 1.149 50 Y CB -0.069 38.358 38.460 -0.055 0.000 0.976 50 Y HN 0.222 nan 8.280 nan 0.000 0.505 51 L N 0.350 121.693 121.223 0.201 0.000 2.017 51 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 51 L C 2.434 179.336 176.870 0.054 0.000 1.073 51 L CA 2.145 57.051 54.840 0.110 0.000 0.745 51 L CB -1.320 40.767 42.059 0.047 0.000 0.894 51 L HN 0.219 nan 8.230 nan 0.000 0.432 52 A N -0.363 122.493 122.820 0.060 0.000 1.908 52 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 52 A C 2.458 180.023 177.584 -0.032 0.000 1.181 52 A CA 2.037 54.117 52.037 0.072 0.000 0.627 52 A CB -1.241 17.837 19.000 0.130 0.000 0.818 52 A HN 0.616 nan 8.150 nan 0.000 0.445 53 A N -0.688 122.100 122.820 -0.052 0.000 1.902 53 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 53 A C 2.240 179.752 177.584 -0.120 0.000 1.181 53 A CA 1.803 53.773 52.037 -0.112 0.000 0.623 53 A CB -0.866 18.026 19.000 -0.180 0.000 0.818 53 A HN 0.395 nan 8.150 nan 0.000 0.443 54 V N 0.204 120.064 119.914 -0.091 0.000 2.307 54 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 54 V C 2.555 178.607 176.094 -0.069 0.000 1.045 54 V CA 1.899 64.186 62.300 -0.022 0.000 1.024 54 V CB -0.806 31.042 31.823 0.042 0.000 0.651 54 V HN 0.574 nan 8.190 nan 0.000 0.449 55 L N -0.006 121.118 121.223 -0.165 0.000 2.079 55 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 55 L C 2.563 179.005 176.870 -0.714 0.000 1.081 55 L CA 2.116 56.764 54.840 -0.320 0.000 0.752 55 L CB -0.597 41.330 42.059 -0.220 0.000 0.896 55 L HN 0.461 nan 8.230 nan 0.000 0.433 56 E N -0.184 119.512 120.200 -0.839 0.000 2.072 56 E HA -0.273 4.077 4.350 -0.000 0.000 0.190 56 E C 2.250 178.631 176.600 -0.365 0.000 0.982 56 E CA 1.086 56.945 56.400 -0.901 0.000 0.803 56 E CB -0.220 29.195 29.700 -0.476 0.000 0.755 56 E HN 0.449 nan 8.360 nan 0.000 0.453 57 Y N 1.306 121.435 120.300 -0.285 0.000 2.145 57 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 57 Y C 1.819 177.634 175.900 -0.142 0.000 1.145 57 Y CA 1.772 59.769 58.100 -0.172 0.000 1.148 57 Y CB -0.305 38.068 38.460 -0.144 0.000 0.981 57 Y HN 0.039 nan 8.280 nan 0.000 0.507 58 L N -0.760 120.228 121.223 -0.392 0.000 2.083 58 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 58 L C 2.386 179.069 176.870 -0.312 0.000 1.083 58 L CA 1.756 56.358 54.840 -0.397 0.000 0.752 58 L CB -0.933 41.027 42.059 -0.165 0.000 0.899 58 L HN 0.210 nan 8.230 nan 0.000 0.433 59 T N -0.121 114.275 114.554 -0.264 0.000 2.777 59 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 59 T C 2.040 176.662 174.700 -0.130 0.000 1.040 59 T CA 1.312 63.326 62.100 -0.145 0.000 1.141 59 T CB -0.182 68.628 68.868 -0.097 0.000 0.868 59 T HN 0.442 nan 8.240 nan 0.000 0.444 60 A N 1.634 124.347 122.820 -0.178 0.000 1.908 60 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 60 A C 2.315 179.796 177.584 -0.172 0.000 1.181 60 A CA 1.361 53.317 52.037 -0.135 0.000 0.627 60 A CB -0.424 18.506 19.000 -0.118 0.000 0.818 60 A HN 0.317 nan 8.150 nan 0.000 0.445 61 E N -0.016 119.998 120.200 -0.311 0.000 2.038 61 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 61 E C 2.029 178.536 176.600 -0.155 0.000 1.000 61 E CA 1.312 57.547 56.400 -0.276 0.000 0.803 61 E CB -0.421 29.027 29.700 -0.420 0.000 0.750 61 E HN 0.724 nan 8.360 nan 0.000 0.448 62 I N 0.799 121.284 120.570 -0.142 0.000 2.226 62 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 62 I C 2.484 178.574 176.117 -0.044 0.000 1.100 62 I CA 0.791 62.046 61.300 -0.075 0.000 1.374 62 I CB -0.227 37.739 38.000 -0.058 0.000 1.057 62 I HN 0.052 nan 8.210 nan 0.000 0.413 63 L N 0.378 121.576 121.223 -0.042 0.000 2.093 63 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 63 L C 2.578 179.436 176.870 -0.020 0.000 1.085 63 L CA 1.299 56.130 54.840 -0.015 0.000 0.755 63 L CB -0.526 41.531 42.059 -0.003 0.000 0.904 63 L HN 0.283 nan 8.230 nan 0.000 0.435 64 E N 1.037 121.216 120.200 -0.036 0.000 2.038 64 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 64 E C 2.221 178.804 176.600 -0.029 0.000 1.000 64 E CA 1.506 57.886 56.400 -0.033 0.000 0.803 64 E CB -0.269 29.405 29.700 -0.042 0.000 0.750 64 E HN 0.386 nan 8.360 nan 0.000 0.448 65 L N 0.226 121.430 121.223 -0.032 0.000 2.083 65 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 65 L C 2.655 179.517 176.870 -0.013 0.000 1.083 65 L CA 1.127 55.954 54.840 -0.023 0.000 0.752 65 L CB -0.537 41.509 42.059 -0.023 0.000 0.899 65 L HN 0.299 nan 8.230 nan 0.000 0.433 66 A N 0.159 122.978 122.820 -0.002 0.000 1.929 66 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 66 A C 2.416 179.993 177.584 -0.011 0.000 1.176 66 A CA 1.320 53.372 52.037 0.025 0.000 0.628 66 A CB -1.043 17.990 19.000 0.055 0.000 0.816 66 A HN 0.408 nan 8.150 nan 0.000 0.444 67 G N 0.237 109.023 108.800 -0.023 0.000 2.421 67 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 67 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 67 G C 1.400 176.255 174.900 -0.075 0.000 1.171 67 G CA 1.094 46.166 45.100 -0.047 0.000 0.775 67 G HN 0.703 nan 8.290 nan 0.000 0.543 68 N N 1.001 119.668 118.700 -0.055 0.000 2.036 68 N HA -0.133 4.607 4.740 -0.000 0.000 0.195 68 N C 2.544 178.003 175.510 -0.085 0.000 1.037 68 N CA 1.051 54.067 53.050 -0.058 0.000 0.855 68 N CB -0.217 38.248 38.487 -0.037 0.000 1.033 68 N HN 0.349 nan 8.380 nan 0.000 0.423 69 A N 1.090 123.859 122.820 -0.083 0.000 1.972 69 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 69 A C 2.323 179.729 177.584 -0.296 0.000 1.169 69 A CA 1.625 53.600 52.037 -0.104 0.000 0.635 69 A CB -0.746 18.244 19.000 -0.015 0.000 0.810 69 A HN 0.381 nan 8.150 nan 0.000 0.446 70 A N -0.381 122.157 122.820 -0.469 0.000 1.902 70 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 70 A C 2.238 179.621 177.584 -0.335 0.000 1.181 70 A CA 1.462 53.036 52.037 -0.772 0.000 0.623 70 A CB -0.409 18.281 19.000 -0.517 0.000 0.818 70 A HN 0.391 nan 8.150 nan 0.000 0.443 71 R N 0.164 120.549 120.500 -0.192 0.000 2.075 71 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 71 R C 1.399 177.649 176.300 -0.084 0.000 1.126 71 R CA 1.471 57.507 56.100 -0.108 0.000 0.963 71 R CB -1.043 29.213 30.300 -0.073 0.000 0.858 71 R HN 0.502 nan 8.270 nan 0.000 0.435 72 D N 0.593 120.943 120.400 -0.083 0.000 2.271 72 D HA -0.132 4.508 4.640 -0.000 0.000 0.207 72 D C 0.386 176.660 176.300 -0.043 0.000 0.983 72 D CA 1.088 55.056 54.000 -0.053 0.000 0.878 72 D CB -0.345 40.430 40.800 -0.041 0.000 0.920 72 D HN 0.444 nan 8.370 nan 0.000 0.479 73 N N 0.077 118.740 118.700 -0.061 0.000 2.328 73 N HA 0.145 4.885 4.740 -0.000 0.000 0.247 73 N C -0.541 174.957 175.510 -0.020 0.000 1.165 73 N CA -0.202 52.835 53.050 -0.021 0.000 0.873 73 N CB 0.449 38.952 38.487 0.027 0.000 1.125 73 N HN -0.074 nan 8.380 nan 0.000 0.513 74 K N 0.206 120.585 120.400 -0.035 0.000 3.117 74 K HA -0.167 4.153 4.320 -0.000 0.000 0.269 74 K C -0.821 175.769 176.600 -0.018 0.000 1.098 74 K CA 0.777 57.051 56.287 -0.022 0.000 0.785 74 K CB -0.903 31.593 32.500 -0.007 0.000 1.242 74 K HN 0.204 nan 8.250 nan 0.000 0.491 75 K N -0.044 120.330 120.400 -0.044 0.000 2.318 75 K HA 0.315 4.635 4.320 -0.000 0.000 0.249 75 K C 1.047 177.623 176.600 -0.040 0.000 0.942 75 K CA -0.274 56.000 56.287 -0.020 0.000 0.808 75 K CB 1.837 34.347 32.500 0.017 0.000 1.189 75 K HN 0.188 nan 8.250 nan 0.000 0.428 76 T N -1.854 112.697 114.554 -0.004 0.000 3.044 76 T HA 0.191 4.541 4.350 -0.000 0.000 0.260 76 T C 0.508 175.216 174.700 0.012 0.000 1.019 76 T CA -0.176 61.920 62.100 -0.006 0.000 0.921 76 T CB 0.406 69.273 68.868 -0.000 0.000 1.053 76 T HN 0.438 nan 8.240 nan 0.000 0.533 77 R N 0.946 121.472 120.500 0.044 0.000 2.532 77 R HA 0.586 4.926 4.340 -0.000 0.000 0.297 77 R C -1.240 175.152 176.300 0.153 0.000 0.984 77 R CA -0.919 55.222 56.100 0.068 0.000 0.884 77 R CB 1.172 31.505 30.300 0.054 0.000 1.182 77 R HN 0.262 nan 8.270 nan 0.000 0.442 78 I N 6.770 127.430 120.570 0.149 0.000 2.533 78 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 78 I C 0.716 176.928 176.117 0.159 0.000 1.109 78 I CA 0.159 61.619 61.300 0.267 0.000 1.412 78 I CB 0.512 38.596 38.000 0.139 0.000 1.396 78 I HN 0.516 nan 8.210 nan 0.000 0.543 79 I N 4.257 124.858 120.570 0.052 0.000 3.023 79 I HA 0.508 4.678 4.170 -0.000 0.000 0.312 79 I C -2.217 173.795 176.117 -0.175 0.000 1.056 79 I CA -2.403 58.809 61.300 -0.147 0.000 1.033 79 I CB 1.272 39.125 38.000 -0.246 0.000 1.233 79 I HN 0.229 nan 8.210 nan 0.000 0.462 80 P HA -0.207 nan 4.420 nan 0.000 0.216 80 P C 1.438 178.675 177.300 -0.105 0.000 1.154 80 P CA 1.514 64.564 63.100 -0.083 0.000 0.865 80 P CB -0.048 31.615 31.700 -0.062 0.000 0.789 81 R N -0.450 119.939 120.500 -0.186 0.000 2.113 81 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 81 R C 2.185 178.429 176.300 -0.094 0.000 1.142 81 R CA 1.949 57.950 56.100 -0.165 0.000 0.953 81 R CB -1.570 28.593 30.300 -0.229 0.000 0.860 81 R HN 0.341 nan 8.270 nan 0.000 0.438 82 H N 0.021 119.090 119.070 -0.002 0.000 2.389 82 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 82 H C 2.111 177.435 175.328 -0.006 0.000 1.081 82 H CA 1.564 57.610 56.048 -0.004 0.000 1.345 82 H CB -0.361 29.398 29.762 -0.004 0.000 1.393 82 H HN 0.235 nan 8.280 nan 0.000 0.520 83 L N 0.432 121.704 121.223 0.081 0.000 2.046 83 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 83 L C 2.757 179.643 176.870 0.026 0.000 1.077 83 L CA 1.405 56.271 54.840 0.042 0.000 0.747 83 L CB -0.340 41.731 42.059 0.021 0.000 0.896 83 L HN 0.214 nan 8.230 nan 0.000 0.432 84 Q N 0.644 120.453 119.800 0.015 0.000 2.046 84 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 84 Q C 2.178 178.189 176.000 0.019 0.000 0.975 84 Q CA 1.645 57.454 55.803 0.009 0.000 0.836 84 Q CB -0.307 28.429 28.738 -0.002 0.000 0.896 84 Q HN 0.429 nan 8.270 nan 0.000 0.428 85 L N 0.047 121.291 121.223 0.034 0.000 2.042 85 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 85 L C 2.499 179.386 176.870 0.028 0.000 1.076 85 L CA 1.189 56.052 54.840 0.037 0.000 0.749 85 L CB -0.856 41.240 42.059 0.062 0.000 0.893 85 L HN 0.358 nan 8.230 nan 0.000 0.432 86 A N 0.231 123.070 122.820 0.032 0.000 1.877 86 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 86 A C 2.221 179.809 177.584 0.006 0.000 1.186 86 A CA 1.629 53.676 52.037 0.016 0.000 0.620 86 A CB -0.635 18.375 19.000 0.016 0.000 0.822 86 A HN 0.336 nan 8.150 nan 0.000 0.443 87 I N -1.126 119.447 120.570 0.006 0.000 2.202 87 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 87 I C 2.487 178.606 176.117 0.002 0.000 1.091 87 I CA 1.108 62.408 61.300 0.000 0.000 1.368 87 I CB -0.133 37.867 38.000 0.000 0.000 1.058 87 I HN 0.109 nan 8.210 nan 0.000 0.410 88 R N 0.566 121.069 120.500 0.005 0.000 2.193 88 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 88 R C 1.527 177.830 176.300 0.005 0.000 1.055 88 R CA 0.782 56.885 56.100 0.005 0.000 0.995 88 R CB -1.214 29.089 30.300 0.006 0.000 0.893 88 R HN 0.428 nan 8.270 nan 0.000 0.459 89 N N 0.143 118.846 118.700 0.006 0.000 2.461 89 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 89 N C -0.569 174.943 175.510 0.003 0.000 1.134 89 N CA 0.257 53.310 53.050 0.005 0.000 0.878 89 N CB 0.198 38.688 38.487 0.006 0.000 0.972 89 N HN 0.132 nan 8.380 nan 0.000 0.456 90 D N -0.088 120.313 120.400 0.001 0.000 2.381 90 D HA 0.068 4.707 4.640 -0.000 0.000 0.235 90 D C 0.635 176.937 176.300 0.002 0.000 1.068 90 D CA -0.409 53.592 54.000 0.000 0.000 0.832 90 D CB 1.183 41.980 40.800 -0.004 0.000 1.101 90 D HN -0.019 nan 8.370 nan 0.000 0.515 91 E N 2.593 122.796 120.200 0.004 0.000 2.085 91 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 91 E C 0.875 177.479 176.600 0.007 0.000 0.994 91 E CA 1.310 57.713 56.400 0.005 0.000 0.801 91 E CB 0.341 30.045 29.700 0.006 0.000 0.743 91 E HN 0.633 nan 8.360 nan 0.000 0.453 92 E N 0.091 120.296 120.200 0.008 0.000 2.076 92 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 92 E C 2.315 178.920 176.600 0.008 0.000 0.979 92 E CA 0.588 56.995 56.400 0.012 0.000 0.807 92 E CB 0.031 29.743 29.700 0.020 0.000 0.761 92 E HN 0.292 nan 8.360 nan 0.000 0.454 93 L N 1.590 122.814 121.223 0.002 0.000 2.093 93 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 93 L C 2.498 179.368 176.870 -0.001 0.000 1.085 93 L CA 0.812 55.650 54.840 -0.004 0.000 0.755 93 L CB -0.490 41.561 42.059 -0.014 0.000 0.904 93 L HN 0.249 nan 8.230 nan 0.000 0.435 94 N N 0.765 119.466 118.700 0.001 0.000 2.166 94 N HA -0.256 4.484 4.740 -0.000 0.000 0.186 94 N C 1.940 177.452 175.510 0.004 0.000 1.019 94 N CA 1.381 54.433 53.050 0.003 0.000 0.856 94 N CB 0.145 38.634 38.487 0.003 0.000 0.993 94 N HN 0.307 nan 8.380 nan 0.000 0.426 95 K N 0.524 120.927 120.400 0.005 0.000 2.062 95 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 95 K C 2.246 178.850 176.600 0.007 0.000 1.051 95 K CA 0.605 56.896 56.287 0.006 0.000 0.941 95 K CB -0.223 32.282 32.500 0.008 0.000 0.719 95 K HN 0.086 nan 8.250 nan 0.000 0.440 96 L N 1.263 122.491 121.223 0.008 0.000 2.042 96 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 96 L C 1.200 178.074 176.870 0.007 0.000 1.076 96 L CA 1.761 56.606 54.840 0.008 0.000 0.749 96 L CB -0.132 41.932 42.059 0.008 0.000 0.893 96 L HN 0.219 nan 8.230 nan 0.000 0.432 97 L N -0.609 120.617 121.223 0.005 0.000 2.984 97 L HA 0.275 4.615 4.340 -0.000 0.000 0.246 97 L C 1.879 178.752 176.870 0.005 0.000 1.268 97 L CA 0.232 55.075 54.840 0.005 0.000 1.054 97 L CB -0.514 41.547 42.059 0.003 0.000 1.393 97 L HN 0.275 nan 8.230 nan 0.000 0.532 98 G N 0.526 109.329 108.800 0.006 0.000 2.432 98 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 98 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 98 G C 1.372 176.275 174.900 0.005 0.000 1.135 98 G CA 0.365 45.468 45.100 0.005 0.000 0.767 98 G HN 0.373 nan 8.290 nan 0.000 0.550 99 K N -0.064 120.340 120.400 0.006 0.000 2.440 99 K HA 0.330 4.650 4.320 -0.000 0.000 0.206 99 K C -0.421 176.184 176.600 0.007 0.000 1.025 99 K CA -0.319 55.972 56.287 0.007 0.000 1.135 99 K CB 1.481 33.986 32.500 0.008 0.000 0.856 99 K HN 0.091 nan 8.250 nan 0.000 0.502 100 V N 1.540 121.458 119.914 0.006 0.000 2.481 100 V HA 0.159 4.279 4.120 -0.000 0.000 0.286 100 V C 0.179 176.276 176.094 0.005 0.000 1.042 100 V CA -0.458 61.846 62.300 0.006 0.000 0.928 100 V CB 1.690 33.518 31.823 0.007 0.000 0.986 100 V HN 0.107 nan 8.190 nan 0.000 0.462 101 T N 6.009 120.566 114.554 0.004 0.000 2.758 101 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 101 T C -0.170 174.531 174.700 0.001 0.000 0.981 101 T CA -0.271 61.830 62.100 0.002 0.000 0.965 101 T CB 0.547 69.416 68.868 0.002 0.000 0.927 101 T HN 0.287 nan 8.240 nan 0.000 0.448 102 I N 3.389 123.959 120.570 -0.001 0.000 2.322 102 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 102 I C 1.066 177.179 176.117 -0.007 0.000 1.060 102 I CA -0.972 60.326 61.300 -0.004 0.000 1.309 102 I CB -0.197 37.800 38.000 -0.006 0.000 1.415 102 I HN 0.673 nan 8.210 nan 0.000 0.492 103 A N 6.946 129.762 122.820 -0.007 0.000 2.546 103 A HA 0.060 4.380 4.320 -0.000 0.000 0.243 103 A C 1.058 178.632 177.584 -0.017 0.000 1.063 103 A CA 0.143 52.174 52.037 -0.009 0.000 0.757 103 A CB 0.062 19.057 19.000 -0.007 0.000 0.991 103 A HN 0.797 nan 8.150 nan 0.000 0.503 104 Q N 0.260 120.049 119.800 -0.018 0.000 2.481 104 Q HA -0.221 4.119 4.340 -0.000 0.000 0.258 104 Q C 1.143 177.122 176.000 -0.036 0.000 0.961 104 Q CA 1.364 57.151 55.803 -0.027 0.000 1.121 104 Q CB -2.138 26.581 28.738 -0.031 0.000 1.503 104 Q HN 1.264 nan 8.270 nan 0.000 0.544 105 G N -0.286 108.498 108.800 -0.027 0.000 2.430 105 G HA2 0.253 4.213 3.960 -0.000 0.000 0.216 105 G HA3 0.253 4.213 3.960 -0.000 0.000 0.216 105 G C 0.950 175.836 174.900 -0.022 0.000 1.146 105 G CA 1.075 46.159 45.100 -0.027 0.000 0.793 105 G HN 0.943 nan 8.290 nan 0.000 0.537 106 G N -1.009 107.781 108.800 -0.017 0.000 2.641 106 G HA2 0.066 4.026 3.960 -0.000 0.000 0.254 106 G HA3 0.066 4.026 3.960 -0.000 0.000 0.254 106 G C 0.123 175.020 174.900 -0.006 0.000 1.315 106 G CA 0.824 45.917 45.100 -0.011 0.000 0.907 106 G HN 1.552 nan 8.290 nan 0.000 0.572 107 V N -2.466 117.447 119.914 -0.002 0.000 3.046 107 V HA 0.822 4.942 4.120 -0.000 0.000 0.316 107 V C 0.957 177.053 176.094 0.004 0.000 1.104 107 V CA -1.290 61.010 62.300 0.001 0.000 1.006 107 V CB 1.698 33.522 31.823 0.001 0.000 1.058 107 V HN 1.038 nan 8.190 nan 0.000 0.440 108 L N 2.262 123.488 121.223 0.005 0.000 2.490 108 L HA 0.292 4.632 4.340 -0.000 0.000 0.274 108 L C -1.969 174.905 176.870 0.007 0.000 1.201 108 L CA -1.080 53.764 54.840 0.008 0.000 0.869 108 L CB 0.463 42.527 42.059 0.007 0.000 1.123 108 L HN 0.572 nan 8.230 nan 0.000 0.484 109 P HA 0.114 nan 4.420 nan 0.000 0.266 109 P C -1.048 176.256 177.300 0.006 0.000 1.215 109 P CA 0.174 63.278 63.100 0.007 0.000 0.763 109 P CB 0.363 32.068 31.700 0.008 0.000 0.806 110 N N 3.162 121.865 118.700 0.004 0.000 3.063 110 N HA 0.245 4.985 4.740 -0.000 0.000 0.242 110 N C -1.732 173.780 175.510 0.003 0.000 1.146 110 N CA -0.283 52.769 53.050 0.004 0.000 0.974 110 N CB 0.592 39.081 38.487 0.004 0.000 1.584 110 N HN 0.107 nan 8.380 nan 0.000 0.636 111 I N 1.932 122.504 120.570 0.003 0.000 2.412 111 I HA 0.354 4.523 4.170 -0.000 0.000 0.296 111 I C 0.193 176.311 176.117 0.002 0.000 0.987 111 I CA -1.011 60.291 61.300 0.002 0.000 1.180 111 I CB 1.659 39.660 38.000 0.002 0.000 1.340 111 I HN 0.312 nan 8.210 nan 0.000 0.455 112 Q N 3.593 123.394 119.800 0.002 0.000 2.300 112 Q HA 0.091 4.431 4.340 -0.000 0.000 0.280 112 Q C 0.991 176.992 176.000 0.002 0.000 1.033 112 Q CA 0.043 55.847 55.803 0.002 0.000 0.903 112 Q CB 1.107 29.846 28.738 0.002 0.000 1.195 112 Q HN 0.871 nan 8.270 nan 0.000 0.386 113 A N 3.730 126.551 122.820 0.002 0.000 1.908 113 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 113 A C 1.888 179.472 177.584 0.001 0.000 1.181 113 A CA 1.775 53.813 52.037 0.002 0.000 0.627 113 A CB -0.478 18.522 19.000 0.002 0.000 0.818 113 A HN 0.561 nan 8.150 nan 0.000 0.445 114 V N 0.065 119.979 119.914 0.001 0.000 2.828 114 V HA -0.226 3.894 4.120 -0.000 0.000 0.260 114 V C 2.197 178.292 176.094 0.001 0.000 1.101 114 V CA 1.696 63.996 62.300 0.001 0.000 1.123 114 V CB -0.777 31.046 31.823 0.001 0.000 0.704 114 V HN 0.561 nan 8.190 nan 0.000 0.493 115 L N -1.126 120.098 121.223 0.001 0.000 2.446 115 L HA 0.170 4.510 4.340 -0.000 0.000 0.219 115 L C 0.881 177.752 176.870 0.001 0.000 1.116 115 L CA 0.265 55.106 54.840 0.001 0.000 0.844 115 L CB -0.118 41.942 42.059 0.001 0.000 0.970 115 L HN 0.256 nan 8.230 nan 0.000 0.457 116 L N 0.597 121.821 121.223 0.001 0.000 2.456 116 L HA 0.267 4.607 4.340 -0.000 0.000 0.257 116 L C -1.770 175.101 176.870 0.001 0.000 1.162 116 L CA -1.858 52.983 54.840 0.001 0.000 0.808 116 L CB -0.045 42.015 42.059 0.001 0.000 1.136 116 L HN -0.103 nan 8.230 nan 0.000 0.466 117 P HA 0.092 nan 4.420 nan 0.000 0.276 117 P C -0.539 176.762 177.300 0.001 0.000 1.230 117 P CA -0.489 62.611 63.100 0.001 0.000 0.776 117 P CB 0.872 32.572 31.700 0.001 0.000 0.888 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543