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 2p6z_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEDREWEKFK TKHITSQSVA DFNcNRTMND PAYTPDGQcK PINTFIHSTT DATA SEQUENCE GPVKEIcRRA TGRVNKSSTQ QFTLTTcKNP IRcKYSQSNT TNFIcITcRD DATA SEQUENCE NYPVHFVKTG Kc 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.565 176.600 -0.058 0.000 0.988 3 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 3 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 4 E N 0.189 120.336 120.200 -0.089 0.000 2.118 4 E HA -0.281 3.846 4.350 -0.371 0.000 0.195 4 E C 1.297 177.631 176.600 -0.444 0.000 0.992 4 E CA 1.821 58.121 56.400 -0.167 0.000 0.804 4 E CB -0.146 29.522 29.700 -0.054 0.000 0.741 4 E HN 0.784 nan 8.360 nan 0.000 0.458 5 D N 1.135 121.198 120.400 -0.562 0.000 2.117 5 D HA -0.206 4.212 4.640 -0.371 0.000 0.197 5 D C 2.055 178.293 176.300 -0.103 0.000 0.987 5 D CA 1.110 54.813 54.000 -0.495 0.000 0.829 5 D CB -0.227 40.410 40.800 -0.272 0.000 0.961 5 D HN 0.112 nan 8.370 nan 0.000 0.460 6 R N 0.060 120.518 120.500 -0.069 0.000 2.115 6 R HA 0.014 4.132 4.340 -0.371 0.000 0.226 6 R C 2.316 178.629 176.300 0.022 0.000 1.100 6 R CA 1.138 57.229 56.100 -0.016 0.000 0.980 6 R CB -0.095 30.195 30.300 -0.015 0.000 0.875 6 R HN 0.399 nan 8.270 nan 0.000 0.445 7 E N -0.061 120.163 120.200 0.040 0.000 2.077 7 E HA -0.252 3.875 4.350 -0.371 0.000 0.193 7 E C 1.682 178.415 176.600 0.221 0.000 0.989 7 E CA 1.037 57.506 56.400 0.114 0.000 0.800 7 E CB -0.217 29.548 29.700 0.108 0.000 0.746 7 E HN 0.523 nan 8.360 nan 0.000 0.452 8 W N 2.159 123.454 121.300 -0.008 0.000 2.338 8 W HA -0.228 4.200 4.660 -0.386 0.000 0.304 8 W C 1.393 178.002 176.519 0.150 0.000 1.212 8 W CA 1.315 58.709 57.345 0.080 0.000 1.264 8 W CB 0.061 29.543 29.460 0.038 0.000 1.142 8 W HN 0.071 nan 8.180 nan 0.000 0.512 9 E N 0.375 120.501 120.200 -0.123 0.000 2.106 9 E HA -0.259 3.869 4.350 -0.371 0.000 0.192 9 E C 2.205 178.707 176.600 -0.164 0.000 0.984 9 E CA 1.364 57.605 56.400 -0.265 0.000 0.806 9 E CB -0.338 29.286 29.700 -0.127 0.000 0.750 9 E HN 0.206 nan 8.360 nan 0.000 0.458 10 K N 0.483 120.861 120.400 -0.036 0.000 2.057 10 K HA -0.181 3.917 4.320 -0.371 0.000 0.207 10 K C 2.025 178.632 176.600 0.013 0.000 1.049 10 K CA 1.129 57.412 56.287 -0.007 0.000 0.931 10 K CB -0.190 32.340 32.500 0.050 0.000 0.714 10 K HN 0.074 nan 8.250 nan 0.000 0.440 11 F N 1.953 121.885 119.950 -0.031 0.000 2.095 11 F HA -0.207 4.473 4.527 0.255 0.000 0.298 11 F C 2.049 177.790 175.800 -0.098 0.000 1.104 11 F CA 1.648 59.671 58.000 0.038 0.000 1.232 11 F CB 0.012 39.125 39.000 0.188 0.000 0.987 11 F HN -0.054 nan 8.300 nan 0.000 0.475 12 K N -0.641 119.661 120.400 -0.164 0.000 2.009 12 K HA -0.226 3.871 4.320 -0.371 0.000 0.210 12 K C 2.254 178.727 176.600 -0.213 0.000 1.049 12 K CA 2.048 58.133 56.287 -0.336 0.000 0.929 12 K CB -0.839 31.292 32.500 -0.614 0.000 0.714 12 K HN 0.273 nan 8.250 nan 0.000 0.440 13 T N 0.705 115.156 114.554 -0.170 0.000 2.821 13 T HA -0.134 3.993 4.350 -0.371 0.000 0.267 13 T C 1.791 176.463 174.700 -0.048 0.000 1.046 13 T CA 1.408 63.474 62.100 -0.056 0.000 1.139 13 T CB 0.048 68.861 68.868 -0.092 0.000 0.871 13 T HN 0.183 nan 8.240 nan 0.000 0.454 14 K N -1.322 118.937 120.400 -0.236 0.000 2.186 14 K HA -0.018 4.079 4.320 -0.371 0.000 0.202 14 K C 1.550 177.635 176.600 -0.858 0.000 1.052 14 K CA 0.907 56.914 56.287 -0.465 0.000 0.965 14 K CB 0.134 32.302 32.500 -0.553 0.000 0.746 14 K HN 0.419 nan 8.250 nan 0.000 0.457 15 H N -1.312 117.401 119.070 -0.596 0.000 3.360 15 H HA 0.268 4.227 4.556 -0.994 0.000 0.262 15 H C -0.280 174.750 175.328 -0.498 0.000 1.149 15 H CA -0.065 55.499 56.048 -0.806 0.000 1.181 15 H CB 1.015 30.020 29.762 -1.261 0.000 1.564 15 H HN 0.010 nan 8.280 nan 0.000 0.565 16 I N 1.507 121.953 120.570 -0.207 0.000 2.378 16 I HA 0.160 4.107 4.170 -0.371 0.000 0.291 16 I C 0.163 176.246 176.117 -0.057 0.000 0.992 16 I CA -0.384 60.858 61.300 -0.097 0.000 1.154 16 I CB 2.330 40.319 38.000 -0.019 0.000 1.315 16 I HN -0.133 nan 8.210 nan 0.000 0.448 17 T N 2.708 117.186 114.554 -0.127 0.000 2.823 17 T HA 0.217 4.344 4.350 -0.371 0.000 0.279 17 T C 0.944 175.595 174.700 -0.082 0.000 0.998 17 T CA -0.510 61.500 62.100 -0.151 0.000 0.994 17 T CB 1.240 69.898 68.868 -0.350 0.000 0.960 17 T HN 0.725 nan 8.240 nan 0.000 0.448 18 S N 3.477 119.159 115.700 -0.029 0.000 2.558 18 S HA 0.169 4.416 4.470 -0.371 0.000 0.217 18 S C 0.596 175.223 174.600 0.044 0.000 0.975 18 S CA -0.213 57.999 58.200 0.021 0.000 0.912 18 S CB -0.134 63.084 63.200 0.029 0.000 0.776 18 S HN 0.777 nan 8.310 nan 0.000 0.526 19 Q N 2.335 122.167 119.800 0.053 0.000 2.260 19 Q HA 0.436 4.553 4.340 -0.371 0.000 0.242 19 Q C 0.142 176.280 176.000 0.230 0.000 0.932 19 Q CA -0.456 55.416 55.803 0.116 0.000 0.891 19 Q CB 1.352 30.172 28.738 0.136 0.000 1.222 19 Q HN 0.544 nan 8.270 nan 0.000 0.453 20 S N -0.093 115.702 115.700 0.159 0.000 2.589 20 S HA 0.047 4.294 4.470 -0.371 0.000 0.265 20 S C 1.202 175.860 174.600 0.098 0.000 1.342 20 S CA -0.734 57.533 58.200 0.112 0.000 1.005 20 S CB 0.666 63.889 63.200 0.039 0.000 0.909 20 S HN 0.462 nan 8.310 nan 0.000 0.555 21 V N 1.937 121.745 119.914 -0.177 0.000 2.332 21 V HA -0.195 3.702 4.120 -0.371 0.000 0.248 21 V C 2.931 179.014 176.094 -0.018 0.000 1.055 21 V CA 2.425 64.564 62.300 -0.267 0.000 1.038 21 V CB -1.773 29.834 31.823 -0.361 0.000 0.651 21 V HN 1.018 nan 8.190 nan 0.000 0.450 22 A N -0.454 122.358 122.820 -0.015 0.000 1.898 22 A HA -0.207 3.890 4.320 -0.371 0.000 0.216 22 A C 1.984 179.585 177.584 0.028 0.000 1.181 22 A CA 1.889 53.930 52.037 0.006 0.000 0.620 22 A CB -0.458 18.538 19.000 -0.007 0.000 0.819 22 A HN 0.546 nan 8.150 nan 0.000 0.442 23 D N -1.583 118.842 120.400 0.042 0.000 2.249 23 D HA 0.058 4.475 4.640 -0.371 0.000 0.205 23 D C 0.366 176.670 176.300 0.007 0.000 0.962 23 D CA 0.052 54.062 54.000 0.017 0.000 0.860 23 D CB -0.226 40.580 40.800 0.010 0.000 0.955 23 D HN 0.373 nan 8.370 nan 0.000 0.505 24 F N 2.036 121.950 119.950 -0.059 0.000 2.608 24 F HA 0.022 4.339 4.527 -0.351 0.000 0.380 24 F C 0.636 176.352 175.800 -0.141 0.000 1.083 24 F CA 0.220 58.147 58.000 -0.122 0.000 1.266 24 F CB 0.349 39.316 39.000 -0.055 0.000 1.076 24 F HN -0.262 nan 8.300 nan 0.000 0.574 25 N N 5.750 123.948 118.700 -0.837 0.000 2.531 25 N HA 0.140 4.657 4.740 -0.371 0.000 0.268 25 N C 0.227 175.331 175.510 -0.676 0.000 1.023 25 N CA -0.513 52.232 53.050 -0.509 0.000 0.896 25 N CB 1.073 39.357 38.487 -0.338 0.000 1.233 25 N HN 0.789 nan 8.380 nan 0.000 0.512 26 c N 2.640 121.042 118.600 -0.330 0.000 2.401 26 c HA -0.095 4.252 4.570 -0.371 0.000 0.276 26 c C 2.266 176.211 174.090 -0.242 0.000 1.233 26 c CA 0.573 56.751 56.329 -0.252 0.000 1.753 26 c CB -0.852 41.634 42.510 -0.039 0.000 2.029 26 c HN 0.712 nan 8.230 nan 0.000 0.478 27 N N 0.387 119.035 118.700 -0.088 0.000 2.244 27 N HA -0.067 4.450 4.740 -0.371 0.000 0.183 27 N C 1.868 177.342 175.510 -0.061 0.000 1.016 27 N CA 1.038 54.103 53.050 0.024 0.000 0.866 27 N CB -0.361 38.153 38.487 0.044 0.000 0.980 27 N HN 0.595 nan 8.380 nan 0.000 0.430 28 R N -0.136 120.260 120.500 -0.174 0.000 2.055 28 R HA 0.058 4.175 4.340 -0.371 0.000 0.228 28 R C 2.077 178.253 176.300 -0.207 0.000 1.143 28 R CA 1.577 57.567 56.100 -0.183 0.000 0.945 28 R CB -0.677 29.482 30.300 -0.235 0.000 0.841 28 R HN 0.148 nan 8.270 nan 0.000 0.429 29 T N 1.486 115.802 114.554 -0.398 0.000 2.708 29 T HA -0.095 4.033 4.350 -0.371 0.000 0.266 29 T C 1.830 176.449 174.700 -0.135 0.000 1.037 29 T CA 1.145 63.017 62.100 -0.379 0.000 1.146 29 T CB -0.050 68.307 68.868 -0.851 0.000 0.865 29 T HN 0.078 nan 8.240 nan 0.000 0.435 30 M N 1.700 121.197 119.600 -0.172 0.000 2.358 30 M HA 0.024 4.281 4.480 -0.371 0.000 0.264 30 M C 1.121 177.434 176.300 0.022 0.000 1.064 30 M CA 1.037 56.283 55.300 -0.089 0.000 1.093 30 M CB -0.859 31.478 32.600 -0.438 0.000 1.401 30 M HN 0.215 nan 8.290 nan 0.000 0.440 31 N N 0.055 118.767 118.700 0.021 0.000 2.203 31 N HA 0.020 4.537 4.740 -0.371 0.000 0.207 31 N C -0.269 175.257 175.510 0.026 0.000 1.130 31 N CA 0.114 53.192 53.050 0.047 0.000 0.861 31 N CB 0.715 39.238 38.487 0.059 0.000 1.005 31 N HN 0.208 nan 8.380 nan 0.000 0.507 32 D N 1.252 121.672 120.400 0.033 0.000 2.373 32 D HA 0.231 4.649 4.640 -0.371 0.000 0.227 32 D C -1.709 174.606 176.300 0.025 0.000 1.091 32 D CA -2.166 51.862 54.000 0.046 0.000 0.840 32 D CB 2.045 42.920 40.800 0.124 0.000 1.060 32 D HN -0.091 nan 8.370 nan 0.000 0.502 33 P HA -0.147 nan 4.420 nan 0.000 0.217 33 P C 0.970 178.198 177.300 -0.121 0.000 1.148 33 P CA 1.220 64.289 63.100 -0.053 0.000 0.828 33 P CB 0.191 31.858 31.700 -0.055 0.000 0.783 34 A N -2.121 120.566 122.820 -0.220 0.000 2.070 34 A HA -0.162 3.935 4.320 -0.371 0.000 0.220 34 A C 1.188 178.361 177.584 -0.684 0.000 1.159 34 A CA 1.343 53.088 52.037 -0.487 0.000 0.656 34 A CB -1.393 17.203 19.000 -0.673 0.000 0.800 34 A HN 0.283 nan 8.150 nan 0.000 0.453 35 Y N -0.791 119.479 120.300 -0.052 0.000 2.641 35 Y HA 0.197 4.516 4.550 -0.385 0.000 0.248 35 Y C 0.558 176.432 175.900 -0.043 0.000 1.170 35 Y CA 0.291 58.368 58.100 -0.038 0.000 1.201 35 Y CB 0.619 39.073 38.460 -0.010 0.000 1.232 35 Y HN 0.240 nan 8.280 nan 0.000 0.537 36 T N -2.544 112.025 114.554 0.024 0.000 3.542 36 T HA 0.212 4.340 4.350 -0.371 0.000 0.276 36 T C -2.326 172.350 174.700 -0.042 0.000 1.412 36 T CA -1.814 60.281 62.100 -0.009 0.000 1.664 36 T CB 0.958 69.839 68.868 0.022 0.000 0.863 36 T HN -0.114 nan 8.240 nan 0.000 0.661 37 P HA 0.063 nan 4.420 nan 0.000 0.230 37 P C 0.315 177.598 177.300 -0.029 0.000 1.158 37 P CA 0.661 63.730 63.100 -0.051 0.000 0.769 37 P CB 0.254 31.919 31.700 -0.057 0.000 0.807 38 D N -0.230 120.152 120.400 -0.030 0.000 2.339 38 D HA 0.262 4.679 4.640 -0.371 0.000 0.217 38 D C 1.187 177.487 176.300 0.000 0.000 1.050 38 D CA 0.625 54.621 54.000 -0.006 0.000 0.856 38 D CB 0.499 41.299 40.800 0.001 0.000 0.922 38 D HN 0.173 nan 8.370 nan 0.000 0.518 39 G N 0.607 109.405 108.800 -0.004 0.000 2.515 39 G HA2 -0.085 3.652 3.960 -0.371 0.000 0.686 39 G HA3 -0.085 3.652 3.960 -0.371 0.000 0.686 39 G C -1.002 173.908 174.900 0.018 0.000 1.274 39 G CA -0.996 44.109 45.100 0.008 0.000 0.874 39 G HN 0.012 nan 8.290 nan 0.000 0.631 40 Q N -1.477 118.341 119.800 0.030 0.000 2.193 40 Q HA 0.651 4.768 4.340 -0.371 0.000 0.246 40 Q C 1.185 177.236 176.000 0.086 0.000 0.959 40 Q CA 0.618 56.452 55.803 0.052 0.000 0.904 40 Q CB 1.547 30.311 28.738 0.044 0.000 1.238 40 Q HN 2.042 nan 8.270 nan 0.000 0.469 41 c N 1.369 120.058 118.600 0.147 0.000 4.454 41 c HA -0.139 4.208 4.570 -0.371 0.000 0.298 41 c C -0.245 173.972 174.090 0.212 0.000 1.384 41 c CA 0.071 56.536 56.329 0.226 0.000 2.002 41 c CB -1.430 41.151 42.510 0.119 0.000 1.249 41 c HN 0.545 nan 8.230 nan 0.000 0.783 42 K N 0.689 121.213 120.400 0.207 0.000 2.319 42 K HA 0.211 4.308 4.320 -0.371 0.000 0.265 42 K C -0.962 175.776 176.600 0.229 0.000 1.000 42 K CA -0.905 55.474 56.287 0.153 0.000 0.943 42 K CB 0.306 32.853 32.500 0.078 0.000 0.950 42 K HN 0.196 nan 8.250 nan 0.000 0.485 43 P HA 0.023 nan 4.420 nan 0.000 0.220 43 P C 0.058 177.475 177.300 0.194 0.000 1.148 43 P CA 1.014 64.199 63.100 0.141 0.000 0.803 43 P CB 0.388 32.138 31.700 0.083 0.000 0.782 44 I N -2.696 117.969 120.570 0.158 0.000 2.908 44 I HA 0.442 4.389 4.170 -0.371 0.000 0.300 44 I C -1.800 174.321 176.117 0.006 0.000 1.385 44 I CA -0.874 60.495 61.300 0.115 0.000 1.004 44 I CB 2.402 40.453 38.000 0.085 0.000 1.309 44 I HN -0.329 nan 8.210 nan 0.000 0.449 45 N N 1.851 120.508 118.700 -0.072 0.000 2.504 45 N HA 0.515 5.032 4.740 -0.371 0.000 0.268 45 N C -1.850 173.430 175.510 -0.382 0.000 1.184 45 N CA -0.347 52.521 53.050 -0.302 0.000 0.875 45 N CB 2.411 40.581 38.487 -0.528 0.000 1.630 45 N HN 0.440 nan 8.380 nan 0.000 0.486 46 T N 2.380 116.581 114.554 -0.588 0.000 2.758 46 T HA 0.487 4.614 4.350 -0.371 0.000 0.285 46 T C -0.947 173.269 174.700 -0.806 0.000 0.981 46 T CA -0.120 61.625 62.100 -0.592 0.000 0.965 46 T CB -0.076 68.352 68.868 -0.733 0.000 0.927 46 T HN 0.231 nan 8.240 nan 0.000 0.448 47 F N 2.630 122.326 119.950 -0.422 0.000 2.436 47 F HA 0.535 4.898 4.527 -0.273 0.000 0.340 47 F C 0.396 175.923 175.800 -0.455 0.000 1.113 47 F CA -1.195 56.490 58.000 -0.524 0.000 1.022 47 F CB 0.855 39.354 39.000 -0.835 0.000 1.128 47 F HN 0.378 nan 8.300 nan 0.000 0.466 48 I N 3.940 124.372 120.570 -0.230 0.000 2.312 48 I HA 0.146 4.094 4.170 -0.371 0.000 0.291 48 I C 0.006 176.028 176.117 -0.158 0.000 1.031 48 I CA -0.416 60.804 61.300 -0.134 0.000 1.293 48 I CB 0.443 38.351 38.000 -0.154 0.000 1.403 48 I HN 0.483 nan 8.210 nan 0.000 0.484 49 H N 5.365 124.430 119.070 -0.010 0.000 3.014 49 H HA 0.342 4.692 4.556 -0.344 0.000 0.266 49 H C -0.215 175.177 175.328 0.107 0.000 1.455 49 H CA -0.044 56.011 56.048 0.012 0.000 1.402 49 H CB 0.738 30.494 29.762 -0.010 0.000 1.626 49 H HN 0.549 nan 8.280 nan 0.000 0.520 50 S N 1.921 117.719 115.700 0.164 0.000 2.547 50 S HA 0.213 4.461 4.470 -0.371 0.000 0.270 50 S C -0.205 174.495 174.600 0.166 0.000 1.150 50 S CA -0.836 57.496 58.200 0.221 0.000 0.850 50 S CB 1.231 64.606 63.200 0.293 0.000 1.118 50 S HN 0.595 nan 8.310 nan 0.000 0.461 51 T N 1.079 115.740 114.554 0.179 0.000 2.903 51 T HA 0.193 4.321 4.350 -0.371 0.000 0.314 51 T C 1.827 176.652 174.700 0.208 0.000 1.078 51 T CA 0.423 62.622 62.100 0.166 0.000 1.114 51 T CB 0.319 69.276 68.868 0.149 0.000 0.987 51 T HN 0.913 nan 8.240 nan 0.000 0.548 52 T N -0.646 114.046 114.554 0.229 0.000 2.857 52 T HA 0.052 4.180 4.350 -0.371 0.000 0.266 52 T C 2.297 177.201 174.700 0.339 0.000 1.048 52 T CA 0.932 63.248 62.100 0.360 0.000 1.139 52 T CB -1.182 67.953 68.868 0.446 0.000 0.874 52 T HN 0.795 nan 8.240 nan 0.000 0.455 53 G N 3.026 111.964 108.800 0.230 0.000 2.514 53 G HA2 -0.148 3.590 3.960 -0.371 0.000 0.217 53 G HA3 -0.148 3.590 3.960 -0.371 0.000 0.217 53 G C -0.453 174.527 174.900 0.134 0.000 1.198 53 G CA 0.997 46.185 45.100 0.146 0.000 0.780 53 G HN 0.455 nan 8.290 nan 0.000 0.565 54 P HA -0.064 nan 4.420 nan 0.000 0.216 54 P C 2.100 179.581 177.300 0.301 0.000 1.150 54 P CA 1.046 64.294 63.100 0.246 0.000 0.843 54 P CB -0.124 31.771 31.700 0.325 0.000 0.787 55 V N 0.146 120.206 119.914 0.244 0.000 2.358 55 V HA -0.228 3.669 4.120 -0.371 0.000 0.246 55 V C 2.450 178.570 176.094 0.042 0.000 1.047 55 V CA 1.752 64.125 62.300 0.121 0.000 1.035 55 V CB -1.064 30.855 31.823 0.159 0.000 0.658 55 V HN 0.130 nan 8.190 nan 0.000 0.452 56 K N 0.074 120.459 120.400 -0.026 0.000 2.147 56 K HA -0.208 3.889 4.320 -0.371 0.000 0.205 56 K C 2.062 178.544 176.600 -0.196 0.000 1.049 56 K CA 1.525 57.630 56.287 -0.303 0.000 0.936 56 K CB -0.105 32.133 32.500 -0.438 0.000 0.722 56 K HN 0.549 nan 8.250 nan 0.000 0.446 57 E N 0.329 120.493 120.200 -0.061 0.000 2.265 57 E HA -0.160 3.967 4.350 -0.371 0.000 0.196 57 E C 1.763 178.354 176.600 -0.016 0.000 0.996 57 E CA 0.741 57.122 56.400 -0.031 0.000 0.832 57 E CB -0.066 29.654 29.700 0.034 0.000 0.756 57 E HN 0.389 nan 8.360 nan 0.000 0.491 58 I N 0.266 120.842 120.570 0.010 0.000 2.335 58 I HA -0.300 3.647 4.170 -0.371 0.000 0.251 58 I C 1.751 177.840 176.117 -0.047 0.000 1.129 58 I CA 0.714 62.025 61.300 0.019 0.000 1.402 58 I CB -0.102 37.922 38.000 0.040 0.000 1.069 58 I HN 0.210 nan 8.210 nan 0.000 0.424 59 c N 0.280 118.816 118.600 -0.107 0.000 2.754 59 c HA 0.044 4.391 4.570 -0.371 0.000 0.276 59 c C 2.882 176.890 174.090 -0.136 0.000 1.264 59 c CA 0.170 56.418 56.329 -0.135 0.000 1.700 59 c CB -1.583 40.807 42.510 -0.200 0.000 1.885 59 c HN 0.536 nan 8.230 nan 0.000 0.607 60 R N 1.207 121.639 120.500 -0.112 0.000 2.105 60 R HA -0.033 4.084 4.340 -0.371 0.000 0.239 60 R C 1.481 177.728 176.300 -0.088 0.000 1.135 60 R CA 1.277 57.314 56.100 -0.106 0.000 0.967 60 R CB -0.947 29.308 30.300 -0.076 0.000 0.861 60 R HN 0.599 nan 8.270 nan 0.000 0.442 61 R N 0.618 121.076 120.500 -0.070 0.000 2.393 61 R HA 0.464 4.581 4.340 -0.371 0.000 0.244 61 R C 0.568 176.833 176.300 -0.059 0.000 0.920 61 R CA 0.547 56.612 56.100 -0.058 0.000 1.076 61 R CB 0.026 30.300 30.300 -0.044 0.000 1.119 61 R HN 0.553 nan 8.270 nan 0.000 0.524 62 A N 1.725 124.502 122.820 -0.072 0.000 2.363 62 A HA 0.411 4.508 4.320 -0.371 0.000 0.270 62 A C 0.312 177.858 177.584 -0.063 0.000 1.121 62 A CA -0.033 51.964 52.037 -0.066 0.000 0.800 62 A CB 0.373 19.328 19.000 -0.075 0.000 1.052 62 A HN 0.230 nan 8.150 nan 0.000 0.493 63 T N -0.196 114.330 114.554 -0.047 0.000 2.893 63 T HA 0.736 4.863 4.350 -0.371 0.000 0.293 63 T C 0.465 175.148 174.700 -0.027 0.000 1.027 63 T CA 0.157 62.235 62.100 -0.038 0.000 0.988 63 T CB 1.164 70.012 68.868 -0.033 0.000 1.043 63 T HN 2.571 nan 8.240 nan 0.000 0.461 64 G N 1.896 110.684 108.800 -0.019 0.000 2.601 64 G HA2 -0.233 3.504 3.960 -0.371 0.000 0.252 64 G HA3 -0.233 3.504 3.960 -0.371 0.000 0.252 64 G C -0.378 174.516 174.900 -0.010 0.000 1.294 64 G CA -0.091 45.003 45.100 -0.010 0.000 0.912 64 G HN 1.036 nan 8.290 nan 0.000 0.574 65 R N -0.611 119.884 120.500 -0.008 0.000 2.207 65 R HA 0.598 4.715 4.340 -0.371 0.000 0.334 65 R C -0.802 175.487 176.300 -0.017 0.000 1.013 65 R CA -0.142 55.953 56.100 -0.009 0.000 0.858 65 R CB 0.978 31.276 30.300 -0.004 0.000 1.094 65 R HN 1.175 nan 8.270 nan 0.000 0.457 66 V N 4.788 124.688 119.914 -0.023 0.000 2.891 66 V HA 0.300 4.197 4.120 -0.371 0.000 0.304 66 V C -1.592 174.482 176.094 -0.033 0.000 1.171 66 V CA -1.068 61.215 62.300 -0.028 0.000 0.943 66 V CB 2.456 34.260 31.823 -0.031 0.000 1.037 66 V HN 0.817 nan 8.190 nan 0.000 0.427 67 N N 5.121 123.800 118.700 -0.033 0.000 2.470 67 N HA 0.398 4.915 4.740 -0.371 0.000 0.268 67 N C -0.714 174.769 175.510 -0.045 0.000 1.136 67 N CA -0.024 53.002 53.050 -0.039 0.000 0.961 67 N CB 0.700 39.164 38.487 -0.038 0.000 1.067 67 N HN 0.524 nan 8.380 nan 0.000 0.468 68 K N 0.908 121.278 120.400 -0.051 0.000 2.324 68 K HA 0.397 4.494 4.320 -0.371 0.000 0.253 68 K C -0.553 176.024 176.600 -0.039 0.000 0.932 68 K CA -0.618 55.641 56.287 -0.046 0.000 0.799 68 K CB 1.975 34.448 32.500 -0.046 0.000 1.154 68 K HN 0.380 nan 8.250 nan 0.000 0.425 69 S N 0.955 116.634 115.700 -0.034 0.000 2.562 69 S HA 0.177 4.424 4.470 -0.371 0.000 0.275 69 S C 0.355 174.981 174.600 0.044 0.000 1.281 69 S CA -0.647 57.545 58.200 -0.013 0.000 1.045 69 S CB 0.873 64.029 63.200 -0.073 0.000 0.962 69 S HN 0.627 nan 8.310 nan 0.000 0.503 70 S N 1.214 117.007 115.700 0.154 0.000 2.579 70 S HA 0.133 4.380 4.470 -0.371 0.000 0.275 70 S C 1.304 176.042 174.600 0.231 0.000 1.345 70 S CA -0.078 58.281 58.200 0.265 0.000 1.031 70 S CB 0.600 64.112 63.200 0.520 0.000 0.892 70 S HN 0.824 nan 8.310 nan 0.000 0.529 71 T N -1.681 112.984 114.554 0.184 0.000 3.054 71 T HA 0.082 4.209 4.350 -0.371 0.000 0.259 71 T C 0.714 175.582 174.700 0.281 0.000 1.092 71 T CA 0.296 62.480 62.100 0.140 0.000 1.121 71 T CB -0.393 68.511 68.868 0.061 0.000 0.912 71 T HN 0.880 nan 8.240 nan 0.000 0.489 72 Q N 0.532 120.452 119.800 0.201 0.000 2.297 72 Q HA 0.464 4.581 4.340 -0.371 0.000 0.268 72 Q C -1.114 174.769 176.000 -0.195 0.000 1.045 72 Q CA -1.034 54.763 55.803 -0.010 0.000 0.861 72 Q CB 1.520 30.116 28.738 -0.237 0.000 1.344 72 Q HN 0.312 nan 8.270 nan 0.000 0.452 73 Q N 0.809 120.319 119.800 -0.484 0.000 2.260 73 Q HA 0.419 4.536 4.340 -0.371 0.000 0.242 73 Q C -1.191 174.530 176.000 -0.466 0.000 0.932 73 Q CA -0.120 55.355 55.803 -0.546 0.000 0.891 73 Q CB 0.964 29.327 28.738 -0.625 0.000 1.222 73 Q HN 0.469 nan 8.270 nan 0.000 0.453 74 F N -0.486 119.422 119.950 -0.071 0.000 2.561 74 F HA 0.290 4.642 4.527 -0.292 0.000 0.321 74 F C 0.263 176.065 175.800 0.004 0.000 1.065 74 F CA -0.856 57.150 58.000 0.009 0.000 0.934 74 F CB 2.007 41.054 39.000 0.079 0.000 1.215 74 F HN 0.291 nan 8.300 nan 0.000 0.471 75 T N 4.225 118.910 114.554 0.218 0.000 2.814 75 T HA 0.492 4.620 4.350 -0.371 0.000 0.297 75 T C -0.387 174.449 174.700 0.226 0.000 0.956 75 T CA -0.109 62.069 62.100 0.129 0.000 1.123 75 T CB -0.076 68.807 68.868 0.026 0.000 0.902 75 T HN 0.257 nan 8.240 nan 0.000 0.528 76 L N 3.121 124.443 121.223 0.163 0.000 2.385 76 L HA 0.465 4.582 4.340 -0.371 0.000 0.273 76 L C 0.251 177.194 176.870 0.120 0.000 0.990 76 L CA -0.895 54.041 54.840 0.159 0.000 0.821 76 L CB 2.108 44.235 42.059 0.113 0.000 1.279 76 L HN 0.509 nan 8.230 nan 0.000 0.412 77 T N 0.855 115.473 114.554 0.106 0.000 2.795 77 T HA 0.384 4.511 4.350 -0.371 0.000 0.282 77 T C -0.052 174.675 174.700 0.045 0.000 0.980 77 T CA -0.300 61.828 62.100 0.047 0.000 1.012 77 T CB 1.338 70.170 68.868 -0.061 0.000 0.936 77 T HN 0.460 nan 8.240 nan 0.000 0.457 78 T N 2.939 117.533 114.554 0.067 0.000 2.771 78 T HA 0.356 4.483 4.350 -0.371 0.000 0.281 78 T C -0.141 174.633 174.700 0.123 0.000 0.982 78 T CA -0.472 61.672 62.100 0.074 0.000 0.978 78 T CB 0.184 69.089 68.868 0.062 0.000 0.930 78 T HN 0.645 nan 8.240 nan 0.000 0.447 79 c N 5.330 124.014 118.600 0.141 0.000 2.264 79 c HA 0.696 5.043 4.570 -0.371 0.000 0.324 79 c C 0.379 174.598 174.090 0.215 0.000 1.267 79 c CA -1.001 55.401 56.329 0.123 0.000 1.618 79 c CB -1.032 41.434 42.510 -0.072 0.000 2.278 79 c HN 0.983 nan 8.230 nan 0.000 0.499 80 K N 1.574 122.190 120.400 0.361 0.000 2.533 80 K HA 0.533 4.630 4.320 -0.371 0.000 0.272 80 K C -0.656 176.093 176.600 0.248 0.000 0.985 80 K CA -0.676 55.796 56.287 0.308 0.000 0.876 80 K CB 0.739 33.336 32.500 0.162 0.000 1.452 80 K HN 0.373 nan 8.250 nan 0.000 0.439 81 N N 0.227 118.999 118.700 0.120 0.000 2.708 81 N HA -0.091 4.426 4.740 -0.371 0.000 0.255 81 N C -2.517 172.916 175.510 -0.128 0.000 1.046 81 N CA 0.638 53.692 53.050 0.008 0.000 0.715 81 N CB -1.471 37.033 38.487 0.027 0.000 0.895 81 N HN 0.659 nan 8.380 nan 0.000 0.545 82 P HA 0.178 nan 4.420 nan 0.000 0.271 82 P C 0.093 177.218 177.300 -0.292 0.000 1.216 82 P CA -0.051 62.680 63.100 -0.615 0.000 0.776 82 P CB 0.942 32.084 31.700 -0.929 0.000 0.881 83 I N 3.990 124.415 120.570 -0.242 0.000 2.382 83 I HA 0.245 4.192 4.170 -0.371 0.000 0.285 83 I C 1.067 177.106 176.117 -0.130 0.000 1.007 83 I CA -0.704 60.514 61.300 -0.136 0.000 1.142 83 I CB 0.529 38.477 38.000 -0.086 0.000 1.289 83 I HN 0.552 nan 8.210 nan 0.000 0.453 84 R N 3.720 124.157 120.500 -0.105 0.000 3.251 84 R HA -0.208 3.909 4.340 -0.371 0.000 0.249 84 R C 0.395 176.640 176.300 -0.091 0.000 0.949 84 R CA 0.566 56.620 56.100 -0.077 0.000 0.645 84 R CB -1.566 28.706 30.300 -0.047 0.000 1.065 84 R HN 0.916 nan 8.270 nan 0.000 0.452 85 c N -2.029 116.473 118.600 -0.164 0.000 4.417 85 c HA -0.170 4.177 4.570 -0.371 0.000 0.284 85 c C 0.341 174.350 174.090 -0.134 0.000 1.379 85 c CA 0.820 57.059 56.329 -0.150 0.000 1.918 85 c CB -1.395 41.130 42.510 0.025 0.000 1.280 85 c HN 0.420 nan 8.230 nan 0.000 0.783 86 K N 0.171 120.435 120.400 -0.226 0.000 2.274 86 K HA 0.654 4.751 4.320 -0.371 0.000 0.262 86 K C -0.620 175.868 176.600 -0.187 0.000 0.961 86 K CA -0.173 56.063 56.287 -0.083 0.000 0.833 86 K CB 1.302 33.781 32.500 -0.036 0.000 1.102 86 K HN 0.393 nan 8.250 nan 0.000 0.436 87 Y N -0.059 120.249 120.300 0.014 0.000 2.457 87 Y HA 0.224 4.560 4.550 -0.357 0.000 0.333 87 Y C 0.798 176.717 175.900 0.032 0.000 1.119 87 Y CA -0.323 57.795 58.100 0.031 0.000 1.143 87 Y CB 1.761 40.250 38.460 0.049 0.000 1.230 87 Y HN 0.396 nan 8.280 nan 0.000 0.469 88 S N 1.839 117.656 115.700 0.194 0.000 2.545 88 S HA 0.228 4.475 4.470 -0.371 0.000 0.275 88 S C -0.629 174.077 174.600 0.176 0.000 1.299 88 S CA -0.735 57.550 58.200 0.143 0.000 1.048 88 S CB 0.687 63.946 63.200 0.098 0.000 0.938 88 S HN 0.542 nan 8.310 nan 0.000 0.496 89 Q N 1.971 121.850 119.800 0.131 0.000 2.340 89 Q HA 0.604 4.721 4.340 -0.371 0.000 0.268 89 Q C -1.121 174.934 176.000 0.092 0.000 1.031 89 Q CA -0.521 55.358 55.803 0.126 0.000 0.804 89 Q CB 1.192 30.005 28.738 0.126 0.000 1.286 89 Q HN 0.797 nan 8.270 nan 0.000 0.448 90 S N 2.131 117.882 115.700 0.085 0.000 2.596 90 S HA 0.710 4.957 4.470 -0.371 0.000 0.270 90 S C -1.311 173.318 174.600 0.049 0.000 1.155 90 S CA -1.003 57.233 58.200 0.059 0.000 0.827 90 S CB 1.240 64.473 63.200 0.055 0.000 1.130 90 S HN 0.860 nan 8.310 nan 0.000 0.467 91 N N -0.504 118.212 118.700 0.026 0.000 2.284 91 N HA 0.806 5.323 4.740 -0.371 0.000 0.289 91 N C -0.963 174.552 175.510 0.008 0.000 1.179 91 N CA -0.588 52.468 53.050 0.011 0.000 0.774 91 N CB 2.377 40.842 38.487 -0.036 0.000 1.548 91 N HN 0.762 nan 8.380 nan 0.000 0.473 92 T N -0.960 113.602 114.554 0.014 0.000 2.739 92 T HA 0.614 4.742 4.350 -0.371 0.000 0.303 92 T C -1.651 173.057 174.700 0.013 0.000 1.389 92 T CA -0.553 61.553 62.100 0.011 0.000 1.001 92 T CB 1.056 69.939 68.868 0.026 0.000 1.436 92 T HN 0.836 nan 8.240 nan 0.000 0.500 93 T N 1.389 115.939 114.554 -0.008 0.000 2.856 93 T HA 0.836 4.964 4.350 -0.371 0.000 0.283 93 T C -0.630 174.042 174.700 -0.048 0.000 1.008 93 T CA -0.725 61.360 62.100 -0.025 0.000 0.997 93 T CB 1.533 70.357 68.868 -0.073 0.000 0.992 93 T HN 0.577 nan 8.240 nan 0.000 0.454 94 N N 0.159 118.829 118.700 -0.050 0.000 3.127 94 N HA 0.377 4.894 4.740 -0.371 0.000 0.239 94 N C -1.465 174.001 175.510 -0.074 0.000 1.407 94 N CA -1.056 51.942 53.050 -0.086 0.000 0.891 94 N CB 1.069 39.596 38.487 0.066 0.000 1.447 94 N HN 0.568 nan 8.380 nan 0.000 0.507 95 F N 1.097 121.119 119.950 0.121 0.000 2.485 95 F HA 0.377 4.677 4.527 -0.378 0.000 0.327 95 F C 1.308 177.207 175.800 0.166 0.000 1.203 95 F CA -0.198 57.892 58.000 0.149 0.000 1.295 95 F CB 0.380 39.427 39.000 0.079 0.000 1.191 95 F HN 0.285 nan 8.300 nan 0.000 0.588 96 I N -0.781 120.013 120.570 0.373 0.000 2.892 96 I HA 0.612 4.560 4.170 -0.371 0.000 0.306 96 I C -1.437 174.695 176.117 0.025 0.000 1.078 96 I CA -0.865 60.527 61.300 0.154 0.000 1.032 96 I CB 1.931 40.036 38.000 0.175 0.000 1.229 96 I HN 0.556 nan 8.210 nan 0.000 0.435 97 c N 6.863 125.352 118.600 -0.186 0.000 2.319 97 c HA 0.805 5.152 4.570 -0.371 0.000 0.323 97 c C -0.045 173.877 174.090 -0.280 0.000 1.277 97 c CA -0.466 55.755 56.329 -0.181 0.000 1.517 97 c CB -0.524 41.889 42.510 -0.162 0.000 2.206 97 c HN 0.758 nan 8.230 nan 0.000 0.486 98 I N 3.110 123.589 120.570 -0.152 0.000 2.846 98 I HA 0.632 4.579 4.170 -0.371 0.000 0.307 98 I C -0.129 175.948 176.117 -0.067 0.000 1.053 98 I CA -0.314 60.913 61.300 -0.121 0.000 1.050 98 I CB 2.147 40.065 38.000 -0.137 0.000 1.239 98 I HN 0.401 nan 8.210 nan 0.000 0.439 99 T N 3.108 117.659 114.554 -0.006 0.000 2.749 99 T HA 0.321 4.448 4.350 -0.371 0.000 0.295 99 T C -0.275 174.402 174.700 -0.038 0.000 0.936 99 T CA -0.198 61.905 62.100 0.004 0.000 1.060 99 T CB 0.225 69.135 68.868 0.069 0.000 0.904 99 T HN 0.574 nan 8.240 nan 0.000 0.500 100 c N 4.246 122.815 118.600 -0.050 0.000 2.330 100 c HA 0.486 4.833 4.570 -0.371 0.000 0.344 100 c C 0.926 175.005 174.090 -0.018 0.000 1.273 100 c CA -0.960 55.333 56.329 -0.060 0.000 1.879 100 c CB -0.252 42.209 42.510 -0.081 0.000 2.376 100 c HN 0.787 nan 8.230 nan 0.000 0.534 101 R N 2.962 123.473 120.500 0.017 0.000 2.275 101 R HA 0.294 4.411 4.340 -0.371 0.000 0.326 101 R C -0.058 176.274 176.300 0.053 0.000 0.973 101 R CA -0.159 55.966 56.100 0.042 0.000 0.854 101 R CB 0.713 31.056 30.300 0.071 0.000 1.156 101 R HN 0.878 nan 8.270 nan 0.000 0.487 102 D N 1.412 121.813 120.400 0.002 0.000 3.608 102 D HA -0.364 4.053 4.640 -0.371 0.000 0.152 102 D C 0.351 176.571 176.300 -0.132 0.000 0.971 102 D CA 1.410 55.384 54.000 -0.043 0.000 1.072 102 D CB -0.275 40.522 40.800 -0.005 0.000 0.507 102 D HN 0.597 nan 8.370 nan 0.000 0.520 103 N N -0.430 118.107 118.700 -0.272 0.000 2.383 103 N HA 0.023 4.541 4.740 -0.371 0.000 0.192 103 N C -0.545 174.591 175.510 -0.623 0.000 1.141 103 N CA 0.092 52.877 53.050 -0.443 0.000 0.851 103 N CB 0.134 38.313 38.487 -0.513 0.000 0.976 103 N HN 0.194 nan 8.380 nan 0.000 0.465 104 Y N 0.439 120.578 120.300 -0.270 0.000 2.331 104 Y HA 0.367 4.689 4.550 -0.381 0.000 0.338 104 Y C -2.207 173.521 175.900 -0.287 0.000 0.976 104 Y CA -2.775 55.103 58.100 -0.370 0.000 1.137 104 Y CB 1.388 39.732 38.460 -0.193 0.000 1.172 104 Y HN -0.003 nan 8.280 nan 0.000 0.478 105 P HA -0.045 nan 4.420 nan 0.000 0.267 105 P C 0.418 177.635 177.300 -0.140 0.000 1.209 105 P CA 0.308 63.212 63.100 -0.328 0.000 0.763 105 P CB 0.809 32.139 31.700 -0.617 0.000 0.816 106 V N 0.219 120.089 119.914 -0.074 0.000 3.502 106 V HA 0.397 4.294 4.120 -0.371 0.000 0.288 106 V C 0.023 176.308 176.094 0.320 0.000 1.461 106 V CA 0.344 62.735 62.300 0.152 0.000 1.029 106 V CB -0.701 31.212 31.823 0.150 0.000 0.843 106 V HN 0.494 nan 8.190 nan 0.000 0.438 107 H N -0.340 118.815 119.070 0.142 0.000 3.086 107 H HA 0.509 4.871 4.556 -0.325 0.000 0.353 107 H C -1.800 173.727 175.328 0.333 0.000 1.134 107 H CA -0.650 55.581 56.048 0.305 0.000 1.248 107 H CB 1.887 31.741 29.762 0.152 0.000 1.878 107 H HN 0.188 nan 8.280 nan 0.000 0.527 108 F N 6.113 125.909 119.950 -0.256 0.000 2.421 108 F HA 0.281 4.660 4.527 -0.247 0.000 0.358 108 F C -0.088 175.594 175.800 -0.196 0.000 1.115 108 F CA -0.055 57.782 58.000 -0.271 0.000 1.160 108 F CB 0.456 38.893 39.000 -0.938 0.000 1.123 108 F HN 0.413 nan 8.300 nan 0.000 0.508 109 V N 4.941 124.622 119.914 -0.388 0.000 2.403 109 V HA 0.059 3.956 4.120 -0.371 0.000 0.239 109 V C 0.059 175.999 176.094 -0.257 0.000 1.041 109 V CA 1.137 63.356 62.300 -0.134 0.000 1.051 109 V CB -0.405 31.368 31.823 -0.083 0.000 0.704 109 V HN 0.755 nan 8.190 nan 0.000 0.472 110 K N -0.199 119.858 120.400 -0.571 0.000 2.597 110 K HA 0.388 4.485 4.320 -0.371 0.000 0.282 110 K C -0.772 175.616 176.600 -0.352 0.000 0.975 110 K CA -0.468 55.643 56.287 -0.293 0.000 0.867 110 K CB 1.549 33.995 32.500 -0.090 0.000 1.465 110 K HN 0.154 nan 8.250 nan 0.000 0.417 111 T N -0.877 113.699 114.554 0.037 0.000 2.899 111 T HA 0.580 4.707 4.350 -0.371 0.000 0.295 111 T C 0.809 175.566 174.700 0.095 0.000 1.033 111 T CA 0.474 62.661 62.100 0.145 0.000 1.084 111 T CB 0.655 69.653 68.868 0.217 0.000 0.979 111 T HN 1.430 nan 8.240 nan 0.000 0.532 112 G N 1.503 110.397 108.800 0.157 0.000 2.728 112 G HA2 -0.080 3.657 3.960 -0.371 0.000 0.294 112 G HA3 -0.080 3.657 3.960 -0.371 0.000 0.294 112 G C -0.647 174.337 174.900 0.140 0.000 1.342 112 G CA -0.825 44.389 45.100 0.189 0.000 0.866 112 G HN 0.871 nan 8.290 nan 0.000 0.534 113 K N -0.747 119.701 120.400 0.081 0.000 2.276 113 K HA 0.372 4.469 4.320 -0.371 0.000 0.259 113 K C 1.252 177.830 176.600 -0.037 0.000 1.001 113 K CA -0.078 56.186 56.287 -0.038 0.000 0.927 113 K CB 0.532 32.939 32.500 -0.156 0.000 0.969 113 K HN 0.693 nan 8.250 nan 0.000 0.490 114 c N 0.000 118.566 118.600 -0.056 0.000 2.653 114 c HA 0.000 4.347 4.570 -0.371 0.000 0.325 114 c CA 0.000 56.297 56.329 -0.053 0.000 1.963 114 c CB 0.000 42.476 42.510 -0.056 0.000 2.134 114 c HN 0.000 nan 8.230 nan 0.000 0.568