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 3lja_1_G DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPK 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 0.000 176.600 176.600 -0.000 0.000 0.988 13 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 13 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 14 A N 2.967 125.787 122.820 0.000 0.000 2.037 14 A HA -0.016 4.304 4.320 0.000 0.000 0.200 14 A C 0.366 177.952 177.584 0.003 0.000 1.230 14 A CA 1.285 53.323 52.037 0.002 0.000 0.695 14 A CB -0.060 18.942 19.000 0.002 0.000 0.883 14 A HN 0.434 nan 8.150 nan 0.000 0.502 15 K N 0.515 120.917 120.400 0.005 0.000 2.207 15 K HA 0.410 4.730 4.320 0.000 0.000 0.255 15 K C -0.277 176.328 176.600 0.009 0.000 0.941 15 K CA -0.066 56.225 56.287 0.007 0.000 0.825 15 K CB 1.254 33.759 32.500 0.008 0.000 1.119 15 K HN 0.657 nan 8.250 nan 0.000 0.430 16 T N -0.579 113.981 114.554 0.011 0.000 2.926 16 T HA 0.153 4.503 4.350 0.000 0.000 0.307 16 T C 1.251 175.964 174.700 0.021 0.000 1.059 16 T CA -0.183 61.926 62.100 0.015 0.000 1.122 16 T CB 0.738 69.615 68.868 0.016 0.000 0.972 16 T HN 0.481 nan 8.240 nan 0.000 0.545 17 R N 1.311 121.827 120.500 0.027 0.000 2.152 17 R HA -0.079 4.261 4.340 0.000 0.000 0.232 17 R C 2.735 179.062 176.300 0.045 0.000 1.117 17 R CA 1.433 57.556 56.100 0.037 0.000 0.981 17 R CB -0.422 29.907 30.300 0.049 0.000 0.870 17 R HN 0.733 nan 8.270 nan 0.000 0.451 18 S N 0.427 116.155 115.700 0.047 0.000 2.383 18 S HA -0.118 4.352 4.470 0.000 0.000 0.227 18 S C 2.065 176.691 174.600 0.043 0.000 1.026 18 S CA 1.581 59.814 58.200 0.055 0.000 0.981 18 S CB -0.068 63.167 63.200 0.059 0.000 0.818 18 S HN 0.437 nan 8.310 nan 0.000 0.472 19 S N 2.093 117.812 115.700 0.032 0.000 2.387 19 S HA 0.020 4.490 4.470 0.000 0.000 0.226 19 S C 1.789 176.402 174.600 0.021 0.000 1.026 19 S CA 0.419 58.634 58.200 0.024 0.000 0.972 19 S CB -0.311 62.900 63.200 0.018 0.000 0.814 19 S HN 0.335 nan 8.310 nan 0.000 0.477 20 R N 1.498 122.011 120.500 0.022 0.000 2.083 20 R HA 0.024 4.364 4.340 0.000 0.000 0.237 20 R C 2.550 178.861 176.300 0.018 0.000 1.137 20 R CA 1.479 57.591 56.100 0.019 0.000 0.951 20 R CB -0.637 29.676 30.300 0.021 0.000 0.851 20 R HN 0.548 nan 8.270 nan 0.000 0.434 21 A N -0.518 122.316 122.820 0.024 0.000 2.119 21 A HA 0.137 4.457 4.320 0.000 0.000 0.216 21 A C 1.306 178.897 177.584 0.013 0.000 1.152 21 A CA 0.970 53.018 52.037 0.018 0.000 0.708 21 A CB -0.085 18.932 19.000 0.029 0.000 0.805 21 A HN 0.512 nan 8.150 nan 0.000 0.460 22 G N -1.345 107.467 108.800 0.020 0.000 2.171 22 G HA2 -0.170 3.791 3.960 0.000 0.000 0.238 22 G HA3 -0.170 3.791 3.960 0.000 0.000 0.238 22 G C -0.149 174.769 174.900 0.031 0.000 1.039 22 G CA 0.339 45.451 45.100 0.019 0.000 0.759 22 G HN 0.490 nan 8.290 nan 0.000 0.501 23 L N -1.057 120.195 121.223 0.049 0.000 2.323 23 L HA 0.566 4.906 4.340 0.000 0.000 0.265 23 L C 1.103 178.032 176.870 0.099 0.000 1.012 23 L CA -1.260 53.627 54.840 0.079 0.000 0.820 23 L CB 1.528 43.645 42.059 0.096 0.000 1.334 23 L HN -0.043 nan 8.230 nan 0.000 0.427 24 Q N 0.308 120.196 119.800 0.146 0.000 2.356 24 Q HA 0.248 4.588 4.340 0.000 0.000 0.205 24 Q C -0.529 175.558 176.000 0.145 0.000 0.901 24 Q CA 0.310 56.191 55.803 0.129 0.000 0.938 24 Q CB 0.543 29.359 28.738 0.130 0.000 1.081 24 Q HN 0.358 nan 8.270 nan 0.000 0.517 25 F N 3.502 123.464 119.950 0.020 0.000 2.394 25 F HA 0.267 4.794 4.527 -0.000 0.000 0.340 25 F C -1.782 174.035 175.800 0.028 0.000 1.105 25 F CA -2.652 55.362 58.000 0.024 0.000 1.124 25 F CB 1.116 40.132 39.000 0.028 0.000 1.145 25 F HN -0.146 nan 8.300 nan 0.000 0.505 26 P HA 0.040 nan 4.420 nan 0.000 0.268 26 P C 0.781 178.146 177.300 0.110 0.000 1.485 26 P CA 0.274 63.403 63.100 0.050 0.000 1.102 26 P CB 0.581 32.272 31.700 -0.015 0.000 1.501 27 V N 4.139 124.123 119.914 0.117 0.000 2.282 27 V HA -0.254 3.866 4.120 0.000 0.000 0.249 27 V C 2.767 178.941 176.094 0.134 0.000 1.057 27 V CA 2.801 65.177 62.300 0.127 0.000 1.032 27 V CB -1.637 30.252 31.823 0.109 0.000 0.645 27 V HN 0.550 nan 8.190 nan 0.000 0.447 28 G N -0.680 108.179 108.800 0.098 0.000 2.440 28 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 28 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 28 G C 1.719 176.681 174.900 0.104 0.000 1.154 28 G CA 1.016 46.168 45.100 0.086 0.000 0.767 28 G HN 0.462 nan 8.290 nan 0.000 0.552 29 R N -0.119 120.432 120.500 0.085 0.000 2.081 29 R HA -0.029 4.311 4.340 0.000 0.000 0.235 29 R C 2.620 178.988 176.300 0.114 0.000 1.131 29 R CA 1.443 57.592 56.100 0.082 0.000 0.960 29 R CB -0.367 29.965 30.300 0.054 0.000 0.856 29 R HN 0.253 nan 8.270 nan 0.000 0.436 30 V N 0.707 120.700 119.914 0.131 0.000 2.295 30 V HA -0.272 3.848 4.120 0.000 0.000 0.246 30 V C 2.459 178.634 176.094 0.135 0.000 1.049 30 V CA 2.062 64.440 62.300 0.129 0.000 1.024 30 V CB -0.874 31.027 31.823 0.129 0.000 0.648 30 V HN 0.498 nan 8.190 nan 0.000 0.447 31 H N 0.820 119.931 119.070 0.068 0.000 2.319 31 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 31 H C 2.547 177.913 175.328 0.063 0.000 1.092 31 H CA 2.516 58.600 56.048 0.061 0.000 1.302 31 H CB -0.039 29.753 29.762 0.050 0.000 1.373 31 H HN 0.358 nan 8.280 nan 0.000 0.497 32 R N 0.222 120.873 120.500 0.252 0.000 2.075 32 R HA -0.067 4.273 4.340 0.000 0.000 0.232 32 R C 2.665 179.049 176.300 0.141 0.000 1.126 32 R CA 1.212 57.414 56.100 0.170 0.000 0.963 32 R CB -0.262 30.098 30.300 0.099 0.000 0.858 32 R HN 0.288 nan 8.270 nan 0.000 0.435 33 L N 0.714 122.018 121.223 0.134 0.000 2.141 33 L HA -0.154 4.186 4.340 0.000 0.000 0.209 33 L C 2.353 179.339 176.870 0.193 0.000 1.094 33 L CA 0.847 55.770 54.840 0.137 0.000 0.763 33 L CB -0.260 41.878 42.059 0.132 0.000 0.908 33 L HN 0.279 nan 8.230 nan 0.000 0.437 34 L N -0.608 120.721 121.223 0.176 0.000 2.017 34 L HA -0.203 4.137 4.340 0.000 0.000 0.208 34 L C 2.861 179.852 176.870 0.201 0.000 1.073 34 L CA 1.387 56.361 54.840 0.223 0.000 0.745 34 L CB -0.423 41.668 42.059 0.053 0.000 0.894 34 L HN 0.215 nan 8.230 nan 0.000 0.432 35 R N 0.722 121.304 120.500 0.137 0.000 2.070 35 R HA -0.198 4.142 4.340 0.000 0.000 0.233 35 R C 2.138 178.464 176.300 0.044 0.000 1.137 35 R CA 1.743 57.902 56.100 0.099 0.000 0.945 35 R CB -0.525 29.848 30.300 0.122 0.000 0.845 35 R HN 0.377 nan 8.270 nan 0.000 0.430 36 K N 0.896 121.320 120.400 0.040 0.000 2.525 36 K HA 0.039 4.359 4.320 0.000 0.000 0.192 36 K C 1.768 178.320 176.600 -0.080 0.000 1.029 36 K CA 1.164 57.446 56.287 -0.007 0.000 1.029 36 K CB 0.151 32.658 32.500 0.012 0.000 0.814 36 K HN 0.173 nan 8.250 nan 0.000 0.503 37 G N 1.226 109.958 108.800 -0.114 0.000 2.484 37 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 37 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 37 G C -0.082 174.376 174.900 -0.737 0.000 1.130 37 G CA 0.331 45.142 45.100 -0.481 0.000 0.784 37 G HN 0.635 nan 8.290 nan 0.000 0.543 38 N N -1.646 116.837 118.700 -0.362 0.000 2.740 38 N HA -0.213 4.527 4.740 0.000 0.000 0.248 38 N C 0.419 175.761 175.510 -0.279 0.000 1.062 38 N CA 0.406 53.304 53.050 -0.252 0.000 0.704 38 N CB -1.242 37.124 38.487 -0.201 0.000 0.968 38 N HN 0.564 nan 8.380 nan 0.000 0.547 39 Y N -0.584 119.715 120.300 -0.002 0.000 2.347 39 Y HA 0.374 4.925 4.550 0.000 0.000 0.294 39 Y C 1.389 177.283 175.900 -0.012 0.000 1.117 39 Y CA 0.636 58.731 58.100 -0.009 0.000 1.184 39 Y CB 0.525 38.976 38.460 -0.014 0.000 1.047 39 Y HN 0.352 nan 8.280 nan 0.000 0.546 40 A N -0.627 122.267 122.820 0.123 0.000 2.610 40 A HA 0.252 4.572 4.320 0.000 0.000 0.291 40 A C 0.491 178.099 177.584 0.039 0.000 1.086 40 A CA -0.535 51.541 52.037 0.064 0.000 0.677 40 A CB 0.870 19.903 19.000 0.055 0.000 1.278 40 A HN 0.142 nan 8.150 nan 0.000 0.414 41 E N -0.201 120.015 120.200 0.026 0.000 2.130 41 E HA -0.156 4.194 4.350 0.000 0.000 0.196 41 E C 0.523 177.140 176.600 0.029 0.000 0.998 41 E CA 1.308 57.720 56.400 0.021 0.000 0.806 41 E CB 0.106 29.815 29.700 0.016 0.000 0.738 41 E HN 0.531 nan 8.360 nan 0.000 0.459 42 R N -1.685 118.833 120.500 0.030 0.000 2.905 42 R HA 0.556 4.896 4.340 0.000 0.000 0.260 42 R C -1.460 174.857 176.300 0.029 0.000 1.086 42 R CA -0.848 55.273 56.100 0.036 0.000 0.978 42 R CB 2.601 32.919 30.300 0.030 0.000 1.215 42 R HN -0.173 nan 8.270 nan 0.000 0.480 43 V N 0.911 120.843 119.914 0.031 0.000 2.577 43 V HA 0.378 4.499 4.120 0.000 0.000 0.294 43 V C 0.120 176.208 176.094 -0.010 0.000 1.052 43 V CA -1.046 61.239 62.300 -0.026 0.000 0.891 43 V CB 1.717 33.464 31.823 -0.126 0.000 1.017 43 V HN 0.949 nan 8.190 nan 0.000 0.436 44 G N 2.643 111.430 108.800 -0.021 0.000 2.559 44 G HA2 0.384 4.344 3.960 0.000 0.000 0.235 44 G HA3 0.384 4.344 3.960 0.000 0.000 0.235 44 G C 1.104 176.017 174.900 0.022 0.000 1.266 44 G CA 0.339 45.444 45.100 0.008 0.000 0.847 44 G HN 1.121 nan 8.290 nan 0.000 0.583 45 A N 1.517 124.382 122.820 0.075 0.000 1.898 45 A HA 0.072 4.392 4.320 0.000 0.000 0.216 45 A C 2.612 180.249 177.584 0.087 0.000 1.181 45 A CA 2.175 54.284 52.037 0.120 0.000 0.620 45 A CB -0.837 18.223 19.000 0.100 0.000 0.819 45 A HN 1.088 nan 8.150 nan 0.000 0.442 46 G N -0.801 108.036 108.800 0.062 0.000 2.471 46 G HA2 0.100 4.060 3.960 0.000 0.000 0.219 46 G HA3 0.100 4.060 3.960 0.000 0.000 0.219 46 G C 1.607 176.555 174.900 0.081 0.000 1.125 46 G CA 1.229 46.373 45.100 0.074 0.000 0.775 46 G HN 0.740 nan 8.290 nan 0.000 0.548 47 A N 1.826 124.659 122.820 0.022 0.000 1.877 47 A HA 0.026 4.346 4.320 0.000 0.000 0.216 47 A C 0.928 178.516 177.584 0.006 0.000 1.186 47 A CA 1.837 53.867 52.037 -0.011 0.000 0.620 47 A CB -0.980 17.972 19.000 -0.081 0.000 0.822 47 A HN 0.409 nan 8.150 nan 0.000 0.443 48 P HA -0.016 nan 4.420 nan 0.000 0.225 48 P C 1.510 178.858 177.300 0.080 0.000 1.156 48 P CA 0.908 64.016 63.100 0.012 0.000 0.787 48 P CB -0.066 31.631 31.700 -0.005 0.000 0.802 49 V N -0.476 119.494 119.914 0.093 0.000 2.244 49 V HA -0.251 3.870 4.120 0.000 0.000 0.244 49 V C 2.556 178.704 176.094 0.089 0.000 1.042 49 V CA 1.703 64.055 62.300 0.087 0.000 1.006 49 V CB -1.518 30.349 31.823 0.074 0.000 0.641 49 V HN -0.019 nan 8.190 nan 0.000 0.446 50 Y N -0.083 120.210 120.300 -0.012 0.000 2.114 50 Y HA -0.326 4.224 4.550 0.000 0.000 0.282 50 Y C 2.403 178.281 175.900 -0.036 0.000 1.165 50 Y CA 2.093 60.176 58.100 -0.028 0.000 1.148 50 Y CB -0.096 38.342 38.460 -0.036 0.000 0.972 50 Y HN 0.225 nan 8.280 nan 0.000 0.504 51 L N 0.243 121.596 121.223 0.216 0.000 2.056 51 L HA -0.111 4.229 4.340 0.000 0.000 0.207 51 L C 2.380 179.282 176.870 0.054 0.000 1.078 51 L CA 2.068 56.976 54.840 0.113 0.000 0.749 51 L CB -1.285 40.795 42.059 0.034 0.000 0.901 51 L HN 0.233 nan 8.230 nan 0.000 0.433 52 A N -0.508 122.349 122.820 0.061 0.000 1.933 52 A HA -0.079 4.241 4.320 0.000 0.000 0.218 52 A C 2.451 179.996 177.584 -0.066 0.000 1.175 52 A CA 1.749 53.817 52.037 0.050 0.000 0.628 52 A CB -1.100 17.982 19.000 0.137 0.000 0.814 52 A HN 0.566 nan 8.150 nan 0.000 0.444 53 A N -0.571 122.224 122.820 -0.043 0.000 1.902 53 A HA 0.009 4.329 4.320 0.000 0.000 0.217 53 A C 2.231 179.759 177.584 -0.094 0.000 1.181 53 A CA 1.747 53.731 52.037 -0.088 0.000 0.623 53 A CB -0.925 17.994 19.000 -0.135 0.000 0.818 53 A HN 0.372 nan 8.150 nan 0.000 0.443 54 V N 0.223 120.106 119.914 -0.051 0.000 2.295 54 V HA -0.267 3.853 4.120 0.000 0.000 0.246 54 V C 2.571 178.634 176.094 -0.050 0.000 1.049 54 V CA 2.047 64.353 62.300 0.010 0.000 1.024 54 V CB -0.781 31.091 31.823 0.082 0.000 0.648 54 V HN 0.578 nan 8.190 nan 0.000 0.447 55 L N -0.315 120.798 121.223 -0.182 0.000 2.083 55 L HA -0.193 4.147 4.340 0.000 0.000 0.209 55 L C 2.546 179.018 176.870 -0.664 0.000 1.083 55 L CA 1.849 56.481 54.840 -0.346 0.000 0.752 55 L CB -0.546 41.309 42.059 -0.339 0.000 0.899 55 L HN 0.426 nan 8.230 nan 0.000 0.433 56 E N -0.314 119.399 120.200 -0.812 0.000 2.046 56 E HA -0.263 4.087 4.350 0.000 0.000 0.190 56 E C 2.211 178.658 176.600 -0.254 0.000 0.982 56 E CA 1.060 57.015 56.400 -0.742 0.000 0.800 56 E CB -0.153 29.315 29.700 -0.386 0.000 0.756 56 E HN 0.420 nan 8.360 nan 0.000 0.449 57 Y N 1.320 121.481 120.300 -0.231 0.000 2.081 57 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 57 Y C 1.910 177.746 175.900 -0.107 0.000 1.163 57 Y CA 1.825 59.846 58.100 -0.132 0.000 1.135 57 Y CB -0.394 38.000 38.460 -0.109 0.000 0.970 57 Y HN 0.037 nan 8.280 nan 0.000 0.498 58 L N -0.845 120.209 121.223 -0.282 0.000 2.141 58 L HA -0.221 4.119 4.340 0.000 0.000 0.209 58 L C 2.376 179.085 176.870 -0.269 0.000 1.094 58 L CA 1.755 56.399 54.840 -0.328 0.000 0.763 58 L CB -0.769 41.226 42.059 -0.106 0.000 0.908 58 L HN 0.240 nan 8.230 nan 0.000 0.437 59 T N -0.302 114.130 114.554 -0.203 0.000 2.746 59 T HA -0.155 4.195 4.350 0.000 0.000 0.267 59 T C 1.989 176.628 174.700 -0.101 0.000 1.039 59 T CA 1.271 63.314 62.100 -0.095 0.000 1.142 59 T CB -0.144 68.730 68.868 0.009 0.000 0.866 59 T HN 0.454 nan 8.240 nan 0.000 0.444 60 A N 1.289 124.018 122.820 -0.153 0.000 1.902 60 A HA -0.123 4.197 4.320 0.000 0.000 0.217 60 A C 2.172 179.654 177.584 -0.171 0.000 1.181 60 A CA 2.022 53.982 52.037 -0.127 0.000 0.623 60 A CB -0.600 18.334 19.000 -0.111 0.000 0.818 60 A HN 0.481 nan 8.150 nan 0.000 0.443 61 E N 0.295 120.308 120.200 -0.311 0.000 2.051 61 E HA -0.149 4.201 4.350 0.000 0.000 0.192 61 E C 1.742 178.255 176.600 -0.145 0.000 0.991 61 E CA 1.615 57.854 56.400 -0.269 0.000 0.799 61 E CB -0.337 29.117 29.700 -0.410 0.000 0.748 61 E HN 0.648 nan 8.360 nan 0.000 0.449 62 I N 0.018 120.513 120.570 -0.126 0.000 2.252 62 I HA -0.237 3.934 4.170 0.000 0.000 0.245 62 I C 2.249 178.342 176.117 -0.040 0.000 1.102 62 I CA 0.791 62.052 61.300 -0.065 0.000 1.385 62 I CB -0.260 37.712 38.000 -0.046 0.000 1.064 62 I HN 0.152 nan 8.210 nan 0.000 0.414 63 L N 0.457 121.657 121.223 -0.038 0.000 2.093 63 L HA -0.209 4.131 4.340 0.000 0.000 0.208 63 L C 2.601 179.456 176.870 -0.025 0.000 1.085 63 L CA 1.202 56.031 54.840 -0.018 0.000 0.755 63 L CB -0.543 41.513 42.059 -0.005 0.000 0.904 63 L HN 0.225 nan 8.230 nan 0.000 0.435 64 E N 0.983 121.160 120.200 -0.039 0.000 2.049 64 E HA -0.246 4.105 4.350 0.000 0.000 0.198 64 E C 2.112 178.693 176.600 -0.031 0.000 1.007 64 E CA 1.763 58.142 56.400 -0.035 0.000 0.809 64 E CB -0.340 29.334 29.700 -0.044 0.000 0.749 64 E HN 0.379 nan 8.360 nan 0.000 0.450 65 L N -0.241 120.963 121.223 -0.032 0.000 2.109 65 L HA -0.026 4.314 4.340 0.000 0.000 0.207 65 L C 2.521 179.383 176.870 -0.013 0.000 1.086 65 L CA 1.026 55.853 54.840 -0.021 0.000 0.760 65 L CB -0.464 41.583 42.059 -0.020 0.000 0.910 65 L HN 0.249 nan 8.230 nan 0.000 0.437 66 A N 0.097 122.913 122.820 -0.006 0.000 2.014 66 A HA -0.034 4.286 4.320 0.000 0.000 0.218 66 A C 2.362 179.928 177.584 -0.030 0.000 1.163 66 A CA 1.375 53.421 52.037 0.014 0.000 0.652 66 A CB -1.003 18.020 19.000 0.038 0.000 0.808 66 A HN 0.424 nan 8.150 nan 0.000 0.449 67 G N 0.457 109.232 108.800 -0.041 0.000 2.414 67 G HA2 -0.264 3.697 3.960 0.000 0.000 0.215 67 G HA3 -0.264 3.697 3.960 0.000 0.000 0.215 67 G C 1.345 176.197 174.900 -0.080 0.000 1.188 67 G CA 1.007 46.068 45.100 -0.065 0.000 0.783 67 G HN 0.519 nan 8.290 nan 0.000 0.537 68 N N 1.478 120.147 118.700 -0.053 0.000 2.132 68 N HA -0.139 4.601 4.740 0.000 0.000 0.191 68 N C 2.316 177.791 175.510 -0.058 0.000 1.015 68 N CA 1.458 54.480 53.050 -0.046 0.000 0.864 68 N CB -0.579 37.892 38.487 -0.027 0.000 1.006 68 N HN 0.335 nan 8.380 nan 0.000 0.430 69 A N 0.253 123.040 122.820 -0.056 0.000 2.067 69 A HA 0.154 4.474 4.320 0.000 0.000 0.219 69 A C 2.254 179.745 177.584 -0.154 0.000 1.158 69 A CA 1.591 53.603 52.037 -0.041 0.000 0.661 69 A CB -0.496 18.526 19.000 0.037 0.000 0.801 69 A HN 0.328 nan 8.150 nan 0.000 0.452 70 A N -0.647 121.981 122.820 -0.320 0.000 1.930 70 A HA -0.003 4.317 4.320 0.000 0.000 0.215 70 A C 2.217 179.666 177.584 -0.225 0.000 1.176 70 A CA 1.106 52.832 52.037 -0.518 0.000 0.632 70 A CB -0.400 18.287 19.000 -0.522 0.000 0.819 70 A HN 0.462 nan 8.150 nan 0.000 0.445 71 R N 0.187 120.606 120.500 -0.136 0.000 2.070 71 R HA -0.166 4.174 4.340 0.000 0.000 0.232 71 R C 1.410 177.678 176.300 -0.052 0.000 1.138 71 R CA 1.938 57.993 56.100 -0.075 0.000 0.936 71 R CB -0.497 29.771 30.300 -0.053 0.000 0.839 71 R HN 0.466 nan 8.270 nan 0.000 0.429 72 D N 0.176 120.551 120.400 -0.042 0.000 2.280 72 D HA -0.169 4.471 4.640 0.000 0.000 0.206 72 D C 0.767 177.064 176.300 -0.005 0.000 0.988 72 D CA 1.192 55.182 54.000 -0.017 0.000 0.886 72 D CB -0.418 40.378 40.800 -0.006 0.000 0.914 72 D HN 0.449 nan 8.370 nan 0.000 0.473 73 N N 0.422 119.117 118.700 -0.009 0.000 2.235 73 N HA -0.004 4.736 4.740 0.000 0.000 0.209 73 N C -0.352 175.168 175.510 0.016 0.000 1.122 73 N CA -0.159 52.907 53.050 0.027 0.000 0.845 73 N CB 0.612 39.156 38.487 0.096 0.000 1.004 73 N HN -0.103 nan 8.380 nan 0.000 0.499 74 K N 0.856 121.251 120.400 -0.009 0.000 3.117 74 K HA -0.146 4.174 4.320 0.000 0.000 0.269 74 K C -0.706 175.888 176.600 -0.010 0.000 1.098 74 K CA 1.028 57.310 56.287 -0.009 0.000 0.785 74 K CB -1.614 30.887 32.500 0.002 0.000 1.242 74 K HN 0.455 nan 8.250 nan 0.000 0.491 75 K N -0.878 119.501 120.400 -0.035 0.000 2.395 75 K HA 0.429 4.749 4.320 0.000 0.000 0.247 75 K C 1.114 177.675 176.600 -0.066 0.000 0.973 75 K CA -0.226 56.042 56.287 -0.031 0.000 0.828 75 K CB 1.554 34.055 32.500 0.002 0.000 1.272 75 K HN 0.119 nan 8.250 nan 0.000 0.439 76 T N -2.441 112.091 114.554 -0.037 0.000 3.003 76 T HA 0.143 4.493 4.350 0.000 0.000 0.261 76 T C 0.521 175.205 174.700 -0.027 0.000 1.003 76 T CA -0.197 61.879 62.100 -0.039 0.000 0.917 76 T CB 0.263 69.118 68.868 -0.021 0.000 1.084 76 T HN 0.364 nan 8.240 nan 0.000 0.522 77 R N 1.443 121.942 120.500 -0.000 0.000 2.255 77 R HA 0.560 4.900 4.340 0.000 0.000 0.326 77 R C -0.713 175.637 176.300 0.082 0.000 0.986 77 R CA -0.818 55.301 56.100 0.032 0.000 0.847 77 R CB 0.483 30.811 30.300 0.046 0.000 1.111 77 R HN 0.315 nan 8.270 nan 0.000 0.452 78 I N 7.167 127.783 120.570 0.076 0.000 2.598 78 I HA 0.031 4.201 4.170 0.000 0.000 0.284 78 I C 0.636 176.894 176.117 0.235 0.000 1.140 78 I CA 0.350 61.770 61.300 0.200 0.000 1.420 78 I CB 0.261 38.320 38.000 0.097 0.000 1.387 78 I HN 0.553 nan 8.210 nan 0.000 0.553 79 I N 4.452 125.229 120.570 0.345 0.000 3.067 79 I HA 0.509 4.679 4.170 0.000 0.000 0.312 79 I C -2.254 173.827 176.117 -0.059 0.000 1.073 79 I CA -2.356 58.961 61.300 0.028 0.000 1.016 79 I CB 1.233 39.182 38.000 -0.086 0.000 1.227 79 I HN 0.194 nan 8.210 nan 0.000 0.456 80 P HA -0.223 nan 4.420 nan 0.000 0.216 80 P C 1.462 178.709 177.300 -0.088 0.000 1.157 80 P CA 1.539 64.608 63.100 -0.052 0.000 0.880 80 P CB -0.056 31.616 31.700 -0.047 0.000 0.791 81 R N -0.224 120.169 120.500 -0.179 0.000 2.134 81 R HA -0.233 4.107 4.340 0.000 0.000 0.248 81 R C 2.090 178.299 176.300 -0.152 0.000 1.143 81 R CA 2.088 58.068 56.100 -0.200 0.000 0.957 81 R CB -1.745 28.375 30.300 -0.300 0.000 0.867 81 R HN 0.392 nan 8.270 nan 0.000 0.441 82 H N -0.773 118.296 119.070 -0.002 0.000 2.387 82 H HA -0.011 4.545 4.556 0.000 0.000 0.299 82 H C 1.949 177.274 175.328 -0.004 0.000 1.090 82 H CA 1.424 57.470 56.048 -0.003 0.000 1.332 82 H CB -0.051 29.709 29.762 -0.003 0.000 1.386 82 H HN 0.138 nan 8.280 nan 0.000 0.516 83 L N 0.254 121.531 121.223 0.090 0.000 2.093 83 L HA -0.174 4.166 4.340 0.000 0.000 0.208 83 L C 2.603 179.489 176.870 0.027 0.000 1.085 83 L CA 0.998 55.867 54.840 0.049 0.000 0.755 83 L CB -0.217 41.860 42.059 0.031 0.000 0.904 83 L HN 0.243 nan 8.230 nan 0.000 0.435 84 Q N 0.648 120.456 119.800 0.013 0.000 2.079 84 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 84 Q C 2.107 178.115 176.000 0.013 0.000 0.974 84 Q CA 1.690 57.496 55.803 0.005 0.000 0.840 84 Q CB -0.220 28.512 28.738 -0.009 0.000 0.898 84 Q HN 0.474 nan 8.270 nan 0.000 0.430 85 L N -0.336 120.903 121.223 0.026 0.000 2.109 85 L HA -0.031 4.309 4.340 0.000 0.000 0.207 85 L C 2.427 179.313 176.870 0.027 0.000 1.086 85 L CA 0.799 55.657 54.840 0.031 0.000 0.760 85 L CB -0.795 41.295 42.059 0.051 0.000 0.910 85 L HN 0.302 nan 8.230 nan 0.000 0.437 86 A N 0.046 122.885 122.820 0.032 0.000 1.858 86 A HA -0.162 4.158 4.320 0.000 0.000 0.216 86 A C 2.369 179.957 177.584 0.008 0.000 1.190 86 A CA 1.955 54.002 52.037 0.018 0.000 0.617 86 A CB -0.912 18.099 19.000 0.018 0.000 0.827 86 A HN 0.149 nan 8.150 nan 0.000 0.443 87 V N 0.286 120.205 119.914 0.007 0.000 2.261 87 V HA -0.217 3.903 4.120 0.000 0.000 0.246 87 V C 2.677 178.773 176.094 0.004 0.000 1.047 87 V CA 2.094 64.395 62.300 0.002 0.000 1.015 87 V CB -0.768 31.056 31.823 0.002 0.000 0.642 87 V HN 0.461 nan 8.190 nan 0.000 0.446 88 R N 0.386 120.890 120.500 0.006 0.000 2.189 88 R HA 0.019 4.359 4.340 0.000 0.000 0.218 88 R C 1.646 177.949 176.300 0.006 0.000 1.074 88 R CA 0.556 56.659 56.100 0.005 0.000 0.991 88 R CB -0.918 29.385 30.300 0.005 0.000 0.883 88 R HN 0.512 nan 8.270 nan 0.000 0.457 89 N N 1.112 119.816 118.700 0.007 0.000 2.398 89 N HA -0.066 4.675 4.740 0.000 0.000 0.188 89 N C -0.542 174.971 175.510 0.005 0.000 1.122 89 N CA 0.364 53.418 53.050 0.006 0.000 0.866 89 N CB 0.188 38.680 38.487 0.008 0.000 0.970 89 N HN 0.223 nan 8.380 nan 0.000 0.462 90 D N 0.160 120.562 120.400 0.004 0.000 2.381 90 D HA 0.086 4.726 4.640 0.000 0.000 0.235 90 D C 0.978 177.281 176.300 0.004 0.000 1.068 90 D CA -0.408 53.594 54.000 0.003 0.000 0.832 90 D CB 1.584 42.383 40.800 -0.001 0.000 1.101 90 D HN -0.066 nan 8.370 nan 0.000 0.515 91 E N 2.587 122.790 120.200 0.006 0.000 2.070 91 E HA -0.264 4.086 4.350 0.000 0.000 0.197 91 E C 0.920 177.525 176.600 0.007 0.000 1.004 91 E CA 1.432 57.836 56.400 0.006 0.000 0.805 91 E CB 0.327 30.031 29.700 0.007 0.000 0.744 91 E HN 0.643 nan 8.360 nan 0.000 0.451 92 E N 0.016 120.222 120.200 0.010 0.000 2.072 92 E HA -0.113 4.237 4.350 0.000 0.000 0.190 92 E C 2.314 178.920 176.600 0.010 0.000 0.982 92 E CA 0.619 57.027 56.400 0.013 0.000 0.803 92 E CB 0.021 29.733 29.700 0.021 0.000 0.755 92 E HN 0.288 nan 8.360 nan 0.000 0.453 93 L N 1.228 122.453 121.223 0.004 0.000 2.131 93 L HA -0.185 4.156 4.340 0.000 0.000 0.210 93 L C 2.328 179.198 176.870 0.001 0.000 1.092 93 L CA 0.895 55.734 54.840 -0.001 0.000 0.759 93 L CB -0.352 41.701 42.059 -0.010 0.000 0.903 93 L HN 0.166 nan 8.230 nan 0.000 0.435 94 N N 0.507 119.209 118.700 0.003 0.000 2.223 94 N HA -0.235 4.505 4.740 0.000 0.000 0.185 94 N C 1.786 177.299 175.510 0.004 0.000 1.016 94 N CA 1.365 54.417 53.050 0.003 0.000 0.863 94 N CB 0.036 38.525 38.487 0.004 0.000 0.983 94 N HN 0.188 nan 8.380 nan 0.000 0.429 95 K N -0.311 120.092 120.400 0.005 0.000 2.044 95 K HA -0.057 4.263 4.320 0.000 0.000 0.204 95 K C 1.917 178.521 176.600 0.006 0.000 1.049 95 K CA 0.753 57.044 56.287 0.006 0.000 0.945 95 K CB -0.291 32.213 32.500 0.007 0.000 0.724 95 K HN 0.191 nan 8.250 nan 0.000 0.440 96 L N 1.380 122.607 121.223 0.007 0.000 2.081 96 L HA -0.122 4.219 4.340 0.000 0.000 0.212 96 L C 1.305 178.178 176.870 0.005 0.000 1.080 96 L CA 1.726 56.570 54.840 0.007 0.000 0.754 96 L CB -0.077 41.986 42.059 0.008 0.000 0.893 96 L HN 0.216 nan 8.230 nan 0.000 0.433 97 L N -0.896 120.330 121.223 0.004 0.000 2.928 97 L HA 0.266 4.606 4.340 0.000 0.000 0.246 97 L C 1.925 178.797 176.870 0.004 0.000 1.239 97 L CA 0.311 55.154 54.840 0.004 0.000 1.035 97 L CB -0.488 41.572 42.059 0.003 0.000 1.360 97 L HN 0.292 nan 8.230 nan 0.000 0.529 98 G N 0.306 109.108 108.800 0.004 0.000 2.448 98 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 98 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 98 G C 1.411 176.314 174.900 0.004 0.000 1.127 98 G CA 0.242 45.344 45.100 0.004 0.000 0.766 98 G HN 0.201 nan 8.290 nan 0.000 0.552 99 R N -0.030 120.473 120.500 0.004 0.000 2.633 99 R HA 0.323 4.663 4.340 0.000 0.000 0.348 99 R C -0.715 175.589 176.300 0.005 0.000 1.100 99 R CA -0.081 56.022 56.100 0.005 0.000 1.068 99 R CB 0.622 30.925 30.300 0.005 0.000 1.351 99 R HN 0.195 nan 8.270 nan 0.000 0.575 100 V N 0.894 120.811 119.914 0.005 0.000 2.628 100 V HA 0.348 4.468 4.120 0.000 0.000 0.306 100 V C 0.145 176.241 176.094 0.004 0.000 1.045 100 V CA -0.472 61.831 62.300 0.005 0.000 0.905 100 V CB 2.342 34.169 31.823 0.006 0.000 0.997 100 V HN 0.066 nan 8.190 nan 0.000 0.436 101 T N 5.800 120.356 114.554 0.004 0.000 2.758 101 T HA 0.563 4.913 4.350 0.000 0.000 0.285 101 T C -0.162 174.539 174.700 0.002 0.000 0.981 101 T CA -0.087 62.014 62.100 0.002 0.000 0.965 101 T CB 0.598 69.467 68.868 0.001 0.000 0.927 101 T HN 0.368 nan 8.240 nan 0.000 0.448 102 I N 3.282 123.852 120.570 -0.000 0.000 2.337 102 I HA 0.373 4.543 4.170 0.000 0.000 0.291 102 I C 1.007 177.121 176.117 -0.006 0.000 1.046 102 I CA -0.719 60.580 61.300 -0.001 0.000 1.324 102 I CB 0.774 38.772 38.000 -0.002 0.000 1.409 102 I HN 0.651 nan 8.210 nan 0.000 0.494 103 A N 6.181 128.998 122.820 -0.005 0.000 2.498 103 A HA 0.098 4.418 4.320 0.000 0.000 0.239 103 A C 0.901 178.477 177.584 -0.015 0.000 1.068 103 A CA -0.031 52.001 52.037 -0.008 0.000 0.766 103 A CB 0.198 19.195 19.000 -0.005 0.000 1.003 103 A HN 0.837 nan 8.150 nan 0.000 0.497 104 Q N -0.041 119.748 119.800 -0.017 0.000 2.461 104 Q HA -0.222 4.118 4.340 0.000 0.000 0.264 104 Q C 1.066 177.044 176.000 -0.037 0.000 1.085 104 Q CA 1.224 57.011 55.803 -0.026 0.000 1.006 104 Q CB -2.027 26.694 28.738 -0.029 0.000 1.437 104 Q HN 1.217 nan 8.270 nan 0.000 0.514 105 G N -0.692 108.090 108.800 -0.030 0.000 2.683 105 G HA2 0.316 4.276 3.960 0.000 0.000 0.213 105 G HA3 0.316 4.276 3.960 0.000 0.000 0.213 105 G C 0.929 175.810 174.900 -0.031 0.000 1.142 105 G CA 0.993 46.073 45.100 -0.034 0.000 0.793 105 G HN 0.859 nan 8.290 nan 0.000 0.534 106 G N -0.845 107.941 108.800 -0.024 0.000 2.601 106 G HA2 0.061 4.021 3.960 0.000 0.000 0.261 106 G HA3 0.061 4.021 3.960 0.000 0.000 0.261 106 G C 0.137 175.029 174.900 -0.013 0.000 1.289 106 G CA 0.916 46.004 45.100 -0.019 0.000 0.920 106 G HN 1.536 nan 8.290 nan 0.000 0.571 107 V N -2.741 117.168 119.914 -0.010 0.000 3.141 107 V HA 0.841 4.961 4.120 0.000 0.000 0.312 107 V C 0.699 176.791 176.094 -0.003 0.000 1.157 107 V CA -1.311 60.986 62.300 -0.005 0.000 1.041 107 V CB 1.698 33.519 31.823 -0.004 0.000 1.071 107 V HN 1.064 nan 8.190 nan 0.000 0.441 108 L N 1.457 122.680 121.223 -0.000 0.000 2.397 108 L HA 0.422 4.762 4.340 0.000 0.000 0.271 108 L C -2.088 174.783 176.870 0.002 0.000 1.148 108 L CA -1.362 53.479 54.840 0.002 0.000 0.825 108 L CB 0.567 42.629 42.059 0.004 0.000 1.117 108 L HN 0.526 nan 8.230 nan 0.000 0.456 109 P HA 0.053 nan 4.420 nan 0.000 0.261 109 P C -0.888 176.414 177.300 0.003 0.000 1.203 109 P CA 0.409 63.510 63.100 0.003 0.000 0.767 109 P CB 0.143 31.845 31.700 0.004 0.000 0.785 110 N N 3.286 121.987 118.700 0.002 0.000 2.616 110 N HA 0.313 5.053 4.740 0.000 0.000 0.281 110 N C -1.420 174.091 175.510 0.001 0.000 1.145 110 N CA -0.427 52.624 53.050 0.002 0.000 0.919 110 N CB 0.998 39.486 38.487 0.002 0.000 1.509 110 N HN 0.161 nan 8.380 nan 0.000 0.537 111 I N 2.532 123.103 120.570 0.001 0.000 2.406 111 I HA 0.222 4.392 4.170 0.000 0.000 0.290 111 I C -0.056 176.062 176.117 0.001 0.000 0.999 111 I CA -0.864 60.436 61.300 0.001 0.000 1.124 111 I CB 1.815 39.816 38.000 0.001 0.000 1.289 111 I HN 0.293 nan 8.210 nan 0.000 0.441 112 Q N 3.881 123.682 119.800 0.001 0.000 2.263 112 Q HA -0.000 4.340 4.340 0.000 0.000 0.289 112 Q C 1.421 177.422 176.000 0.001 0.000 1.061 112 Q CA 0.205 56.009 55.803 0.001 0.000 0.927 112 Q CB 0.749 29.488 28.738 0.001 0.000 1.154 112 Q HN 0.906 nan 8.270 nan 0.000 0.378 113 S N 1.534 117.234 115.700 0.001 0.000 2.383 113 S HA -0.171 4.299 4.470 0.000 0.000 0.229 113 S C 1.656 176.257 174.600 0.001 0.000 1.030 113 S CA 1.259 59.460 58.200 0.001 0.000 1.002 113 S CB -0.363 62.837 63.200 0.001 0.000 0.829 113 S HN 0.473 nan 8.310 nan 0.000 0.467 114 V N 1.200 121.115 119.914 0.001 0.000 2.982 114 V HA 0.049 4.169 4.120 0.000 0.000 0.265 114 V C 1.755 177.850 176.094 0.001 0.000 1.122 114 V CA 1.449 63.749 62.300 0.001 0.000 1.143 114 V CB -0.648 31.175 31.823 0.001 0.000 0.726 114 V HN 0.634 nan 8.190 nan 0.000 0.507 115 L N -0.571 120.652 121.223 0.001 0.000 2.592 115 L HA 0.253 4.593 4.340 0.000 0.000 0.227 115 L C 0.649 177.520 176.870 0.001 0.000 1.127 115 L CA -0.039 54.802 54.840 0.001 0.000 0.884 115 L CB -0.040 42.020 42.059 0.001 0.000 1.065 115 L HN 0.193 nan 8.230 nan 0.000 0.457 116 L N 0.792 122.016 121.223 0.001 0.000 2.371 116 L HA 0.278 4.618 4.340 0.000 0.000 0.272 116 L C -1.680 175.190 176.870 0.001 0.000 1.124 116 L CA -1.957 52.884 54.840 0.001 0.000 0.816 116 L CB 0.154 42.214 42.059 0.001 0.000 1.129 116 L HN -0.133 nan 8.230 nan 0.000 0.448 117 P HA -0.027 nan 4.420 nan 0.000 0.267 117 P C -0.655 176.645 177.300 0.001 0.000 1.195 117 P CA 0.070 63.170 63.100 0.001 0.000 0.773 117 P CB 0.329 32.029 31.700 0.001 0.000 0.837 118 K N 0.000 120.400 120.400 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 56.287 56.287 0.001 0.000 0.838 118 K CB 0.000 32.500 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543