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 2pmz_1_W DATA FIRST_RESID 11 DATA SEQUENCE QDLHFNEVFI SLWQNRLTRY EIARVISARA LQLAMGAPAL IDINNLSSTD DATA SEQUENCE VISIAEEEFR RGVLPITIRR RLPNGKIILL SL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.012 176.000 0.020 0.000 1.003 11 Q CA 0.000 55.889 55.803 0.143 0.000 1.022 11 Q CB 0.000 28.787 28.738 0.081 0.000 1.108 12 D N 2.049 122.462 120.400 0.022 0.000 2.393 12 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 12 D C -0.409 175.905 176.300 0.024 0.000 1.192 12 D CA 0.224 54.225 54.000 0.001 0.000 0.882 12 D CB 0.307 41.121 40.800 0.024 0.000 1.038 12 D HN 0.117 nan 8.370 nan 0.000 0.499 13 L N 2.063 123.255 121.223 -0.050 0.000 2.176 13 L HA -0.214 4.126 4.340 -0.000 0.000 0.714 13 L C 0.555 177.366 176.870 -0.099 0.000 1.188 13 L CA -0.154 54.684 54.840 -0.003 0.000 1.421 13 L CB -1.487 40.666 42.059 0.156 0.000 2.208 13 L HN 0.713 nan 8.230 nan 0.000 0.977 14 H N 1.443 120.060 119.070 -0.754 0.000 2.298 14 H HA -0.036 4.520 4.556 -0.000 0.000 0.318 14 H C 1.807 176.920 175.328 -0.358 0.000 1.064 14 H CA 1.112 56.837 56.048 -0.537 0.000 1.415 14 H CB -0.051 29.354 29.762 -0.596 0.000 1.453 14 H HN 0.509 nan 8.280 nan 0.000 0.546 15 F N 1.715 121.751 119.950 0.143 0.000 2.133 15 F HA -0.401 4.126 4.527 -0.000 0.000 0.285 15 F C 1.848 177.693 175.800 0.076 0.000 1.111 15 F CA 1.644 59.671 58.000 0.044 0.000 1.310 15 F CB -1.694 37.270 39.000 -0.061 0.000 0.921 15 F HN 0.145 nan 8.300 nan 0.000 0.517 16 N N 0.591 119.598 118.700 0.512 0.000 2.020 16 N HA -0.220 4.520 4.740 -0.000 0.000 0.199 16 N C 1.687 177.372 175.510 0.291 0.000 1.059 16 N CA 2.182 55.435 53.050 0.339 0.000 0.877 16 N CB -0.756 37.903 38.487 0.286 0.000 1.078 16 N HN 0.554 nan 8.380 nan 0.000 0.452 17 E N 0.021 120.338 120.200 0.194 0.000 2.065 17 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 17 E C 2.023 178.692 176.600 0.114 0.000 1.016 17 E CA 1.536 58.013 56.400 0.127 0.000 0.818 17 E CB -0.365 29.378 29.700 0.072 0.000 0.749 17 E HN 0.103 nan 8.360 nan 0.000 0.453 18 V N 0.845 120.817 119.914 0.098 0.000 2.469 18 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 18 V C 1.866 178.021 176.094 0.101 0.000 1.064 18 V CA 1.657 63.995 62.300 0.064 0.000 1.066 18 V CB -0.482 31.364 31.823 0.039 0.000 0.667 18 V HN 0.199 nan 8.190 nan 0.000 0.461 19 F N 0.369 120.315 119.950 -0.005 0.000 2.016 19 F HA -0.076 4.451 4.527 -0.000 0.000 0.290 19 F C 2.162 177.966 175.800 0.007 0.000 1.166 19 F CA 1.495 59.463 58.000 -0.053 0.000 1.156 19 F CB -0.570 38.437 39.000 0.012 0.000 0.995 19 F HN -0.012 nan 8.300 nan 0.000 0.477 20 I N 0.455 121.148 120.570 0.206 0.000 2.132 20 I HA -0.523 3.647 4.170 -0.000 0.000 0.238 20 I C 2.713 178.871 176.117 0.067 0.000 1.012 20 I CA 2.316 63.693 61.300 0.127 0.000 1.288 20 I CB -1.122 36.976 38.000 0.163 0.000 0.997 20 I HN 0.407 nan 8.210 nan 0.000 0.402 21 S N 1.163 116.901 115.700 0.063 0.000 2.365 21 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 21 S C 1.960 176.579 174.600 0.032 0.000 1.039 21 S CA 1.338 59.566 58.200 0.046 0.000 1.033 21 S CB -1.133 62.087 63.200 0.033 0.000 0.887 21 S HN 0.467 nan 8.310 nan 0.000 0.447 22 L N -0.761 120.440 121.223 -0.036 0.000 2.651 22 L HA 0.087 4.427 4.340 -0.000 0.000 0.236 22 L C 1.150 178.021 176.870 0.001 0.000 1.173 22 L CA 0.726 55.505 54.840 -0.103 0.000 0.843 22 L CB -0.259 41.648 42.059 -0.255 0.000 0.964 22 L HN 0.523 nan 8.230 nan 0.000 0.454 23 W N -0.910 120.280 121.300 -0.183 0.000 2.570 23 W HA 0.135 4.795 4.660 -0.000 0.000 0.410 23 W C 1.207 177.663 176.519 -0.105 0.000 0.889 23 W CA -0.654 56.574 57.345 -0.195 0.000 2.386 23 W CB 0.574 29.823 29.460 -0.351 0.000 1.228 23 W HN 0.162 nan 8.180 nan 0.000 0.692 24 Q N -0.153 119.750 119.800 0.172 0.000 2.424 24 Q HA -0.006 4.334 4.340 -0.000 0.000 0.204 24 Q C 0.518 176.548 176.000 0.050 0.000 0.933 24 Q CA 0.489 56.337 55.803 0.074 0.000 0.929 24 Q CB 0.061 28.834 28.738 0.058 0.000 1.037 24 Q HN 0.093 nan 8.270 nan 0.000 0.511 25 N N 2.622 121.387 118.700 0.108 0.000 3.103 25 N HA 0.070 4.810 4.740 -0.000 0.000 0.305 25 N C -0.591 174.873 175.510 -0.076 0.000 1.232 25 N CA 0.142 53.230 53.050 0.063 0.000 1.190 25 N CB -0.023 38.572 38.487 0.179 0.000 1.461 25 N HN 0.117 nan 8.380 nan 0.000 0.538 26 R N 0.123 120.570 120.500 -0.089 0.000 2.361 26 R HA -0.193 4.147 4.340 -0.000 0.000 0.294 26 R C 0.158 176.333 176.300 -0.208 0.000 0.975 26 R CA 0.169 56.187 56.100 -0.137 0.000 1.054 26 R CB -0.114 30.143 30.300 -0.071 0.000 0.815 26 R HN 0.303 nan 8.270 nan 0.000 0.432 27 L N -1.254 119.859 121.223 -0.184 0.000 1.389 27 L HA -0.263 4.077 4.340 -0.000 0.000 0.378 27 L C 0.183 176.901 176.870 -0.253 0.000 1.004 27 L CA 1.784 56.533 54.840 -0.151 0.000 1.186 27 L CB -1.251 40.808 42.059 0.001 0.000 0.120 27 L HN 0.980 nan 8.230 nan 0.000 0.327 28 T N -0.237 114.209 114.554 -0.179 0.000 2.887 28 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 28 T C 1.135 175.841 174.700 0.010 0.000 1.021 28 T CA -0.694 61.330 62.100 -0.126 0.000 1.000 28 T CB 2.080 70.907 68.868 -0.070 0.000 1.034 28 T HN 0.601 nan 8.240 nan 0.000 0.467 29 R N 0.078 120.583 120.500 0.008 0.000 2.270 29 R HA -0.267 4.073 4.340 -0.000 0.000 0.260 29 R C 1.512 177.678 176.300 -0.224 0.000 1.127 29 R CA 2.463 58.483 56.100 -0.133 0.000 0.969 29 R CB -0.774 29.367 30.300 -0.264 0.000 0.918 29 R HN 0.770 nan 8.270 nan 0.000 0.455 30 Y N -0.029 120.244 120.300 -0.045 0.000 2.220 30 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 30 Y C 2.314 178.175 175.900 -0.065 0.000 1.129 30 Y CA 1.055 59.127 58.100 -0.046 0.000 1.161 30 Y CB -0.349 38.096 38.460 -0.027 0.000 0.997 30 Y HN 0.145 nan 8.280 nan 0.000 0.522 31 E N 0.294 120.549 120.200 0.091 0.000 2.077 31 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 31 E C 2.138 178.707 176.600 -0.051 0.000 0.989 31 E CA 1.482 57.890 56.400 0.013 0.000 0.800 31 E CB -0.325 29.371 29.700 -0.007 0.000 0.746 31 E HN 0.473 nan 8.360 nan 0.000 0.452 32 I N 1.460 121.984 120.570 -0.076 0.000 2.179 32 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 32 I C 2.652 178.589 176.117 -0.299 0.000 1.088 32 I CA 0.876 62.054 61.300 -0.204 0.000 1.357 32 I CB -0.502 37.425 38.000 -0.122 0.000 1.051 32 I HN 0.071 nan 8.210 nan 0.000 0.409 33 A N 1.167 123.866 122.820 -0.202 0.000 1.837 33 A HA -0.332 3.988 4.320 -0.000 0.000 0.216 33 A C 2.302 179.792 177.584 -0.157 0.000 1.210 33 A CA 2.440 54.365 52.037 -0.186 0.000 0.632 33 A CB -0.828 18.075 19.000 -0.161 0.000 0.843 33 A HN 0.310 nan 8.150 nan 0.000 0.448 34 R N -0.019 120.425 120.500 -0.092 0.000 2.208 34 R HA -0.209 4.131 4.340 -0.000 0.000 0.262 34 R C 1.984 178.230 176.300 -0.090 0.000 1.166 34 R CA 2.635 58.697 56.100 -0.065 0.000 0.987 34 R CB -1.541 28.744 30.300 -0.024 0.000 0.887 34 R HN 0.751 nan 8.270 nan 0.000 0.459 35 V N -1.782 118.049 119.914 -0.140 0.000 2.283 35 V HA -0.075 4.045 4.120 -0.000 0.000 0.243 35 V C 2.208 178.203 176.094 -0.164 0.000 1.039 35 V CA 1.881 64.097 62.300 -0.140 0.000 1.016 35 V CB -0.654 31.070 31.823 -0.164 0.000 0.650 35 V HN 0.273 nan 8.190 nan 0.000 0.449 36 I N 1.248 121.663 120.570 -0.258 0.000 2.530 36 I HA -0.164 4.006 4.170 -0.000 0.000 0.257 36 I C 2.654 178.698 176.117 -0.123 0.000 1.179 36 I CA 1.629 62.805 61.300 -0.206 0.000 1.440 36 I CB -0.733 37.119 38.000 -0.247 0.000 1.087 36 I HN 0.283 nan 8.210 nan 0.000 0.440 37 S N 0.597 116.229 115.700 -0.113 0.000 2.402 37 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 37 S C 2.152 176.721 174.600 -0.053 0.000 1.021 37 S CA 1.237 59.394 58.200 -0.073 0.000 0.974 37 S CB -0.081 63.082 63.200 -0.062 0.000 0.800 37 S HN 0.585 nan 8.310 nan 0.000 0.484 38 A N 1.601 124.389 122.820 -0.054 0.000 1.864 38 A HA 0.158 4.478 4.320 -0.000 0.000 0.213 38 A C 1.915 179.481 177.584 -0.031 0.000 1.266 38 A CA 0.978 52.994 52.037 -0.035 0.000 0.612 38 A CB -0.700 18.283 19.000 -0.028 0.000 0.940 38 A HN 0.331 nan 8.150 nan 0.000 0.463 39 R N 0.069 120.549 120.500 -0.033 0.000 2.204 39 R HA -0.194 4.146 4.340 -0.000 0.000 0.253 39 R C 2.030 178.316 176.300 -0.023 0.000 1.172 39 R CA 1.709 57.796 56.100 -0.021 0.000 0.994 39 R CB -0.531 29.760 30.300 -0.015 0.000 0.874 39 R HN 0.511 nan 8.270 nan 0.000 0.462 40 A N 0.188 122.988 122.820 -0.034 0.000 1.851 40 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 40 A C 2.067 179.639 177.584 -0.020 0.000 1.195 40 A CA 1.515 53.534 52.037 -0.030 0.000 0.622 40 A CB -0.697 18.280 19.000 -0.038 0.000 0.831 40 A HN 0.365 nan 8.150 nan 0.000 0.444 41 L N -1.015 120.196 121.223 -0.020 0.000 1.988 41 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 41 L C 2.738 179.601 176.870 -0.010 0.000 1.071 41 L CA 2.149 56.981 54.840 -0.014 0.000 0.744 41 L CB -0.531 41.519 42.059 -0.014 0.000 0.893 41 L HN 0.469 nan 8.230 nan 0.000 0.433 42 Q N -0.691 119.103 119.800 -0.010 0.000 2.142 42 Q HA -0.294 4.046 4.340 -0.000 0.000 0.213 42 Q C 2.139 178.136 176.000 -0.004 0.000 1.004 42 Q CA 2.549 58.349 55.803 -0.006 0.000 0.883 42 Q CB -0.373 28.362 28.738 -0.004 0.000 0.939 42 Q HN 0.496 nan 8.270 nan 0.000 0.413 43 L N -1.019 120.201 121.223 -0.005 0.000 2.027 43 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 43 L C 2.143 179.011 176.870 -0.003 0.000 1.074 43 L CA 0.939 55.777 54.840 -0.003 0.000 0.745 43 L CB -0.610 41.447 42.059 -0.002 0.000 0.898 43 L HN 0.220 nan 8.230 nan 0.000 0.433 44 A N -1.021 121.796 122.820 -0.006 0.000 2.248 44 A HA -0.058 4.262 4.320 -0.000 0.000 0.210 44 A C 1.838 179.419 177.584 -0.005 0.000 1.174 44 A CA 0.883 52.917 52.037 -0.005 0.000 0.750 44 A CB -0.227 18.769 19.000 -0.007 0.000 0.780 44 A HN 0.335 nan 8.150 nan 0.000 0.478 45 M N -1.324 118.273 119.600 -0.004 0.000 2.405 45 M HA 0.232 4.712 4.480 -0.000 0.000 0.292 45 M C 1.219 177.517 176.300 -0.002 0.000 1.111 45 M CA 0.828 56.126 55.300 -0.003 0.000 0.979 45 M CB -0.361 32.236 32.600 -0.004 0.000 1.426 45 M HN 0.580 nan 8.290 nan 0.000 0.509 46 G N 1.262 110.061 108.800 -0.002 0.000 3.110 46 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.238 46 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.238 46 G C -0.069 174.831 174.900 0.000 0.000 1.647 46 G CA 0.020 45.120 45.100 -0.001 0.000 1.146 46 G HN 0.978 nan 8.290 nan 0.000 0.545 47 A N 1.146 123.967 122.820 0.001 0.000 1.609 47 A HA 0.267 4.587 4.320 -0.000 0.000 0.335 47 A C -0.855 176.731 177.584 0.003 0.000 1.347 47 A CA 1.534 53.572 52.037 0.002 0.000 1.552 47 A CB -1.032 17.969 19.000 0.002 0.000 0.694 47 A HN 1.526 nan 8.150 nan 0.000 0.192 48 P HA 0.346 nan 4.420 nan 0.000 0.269 48 P C 0.141 177.445 177.300 0.006 0.000 1.209 48 P CA 0.525 63.628 63.100 0.004 0.000 0.776 48 P CB 0.748 32.450 31.700 0.003 0.000 0.876 49 A N 4.198 127.022 122.820 0.006 0.000 3.048 49 A HA 0.193 4.513 4.320 -0.000 0.000 0.264 49 A C 0.416 178.005 177.584 0.010 0.000 1.796 49 A CA -0.353 51.689 52.037 0.009 0.000 1.445 49 A CB -1.579 17.426 19.000 0.008 0.000 1.074 49 A HN 0.428 nan 8.150 nan 0.000 0.621 50 L N 0.674 121.903 121.223 0.011 0.000 3.604 50 L HA -0.220 4.120 4.340 -0.000 0.000 0.441 50 L C 1.183 178.058 176.870 0.009 0.000 1.182 50 L CA 0.720 55.566 54.840 0.010 0.000 0.725 50 L CB -0.779 41.288 42.059 0.014 0.000 0.985 50 L HN 0.627 nan 8.230 nan 0.000 0.791 51 I N 2.326 122.900 120.570 0.005 0.000 2.728 51 I HA -0.293 3.877 4.170 -0.000 0.000 0.127 51 I C 0.110 176.230 176.117 0.004 0.000 0.882 51 I CA 0.873 62.175 61.300 0.003 0.000 2.784 51 I CB -0.925 37.075 38.000 0.000 0.000 0.550 51 I HN 0.641 nan 8.210 nan 0.000 0.353 52 D N 3.841 124.244 120.400 0.005 0.000 2.668 52 D HA 0.374 5.013 4.640 -0.000 0.000 0.247 52 D C -0.131 176.172 176.300 0.005 0.000 1.268 52 D CA -0.499 53.505 54.000 0.006 0.000 0.842 52 D CB 0.625 41.431 40.800 0.012 0.000 1.399 52 D HN 0.033 nan 8.370 nan 0.000 0.530 53 I N 1.685 122.257 120.570 0.003 0.000 3.161 53 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 53 I C 0.729 176.848 176.117 0.003 0.000 1.252 53 I CA 0.235 61.536 61.300 0.002 0.000 1.374 53 I CB 0.267 38.268 38.000 0.001 0.000 1.359 53 I HN 0.308 nan 8.210 nan 0.000 0.606 54 N N 3.111 121.812 118.700 0.003 0.000 3.466 54 N HA 0.096 4.836 4.740 -0.000 0.000 0.217 54 N C -1.996 173.515 175.510 0.002 0.000 1.265 54 N CA -0.386 52.666 53.050 0.003 0.000 0.887 54 N CB 0.472 38.962 38.487 0.004 0.000 1.626 54 N HN 0.644 nan 8.380 nan 0.000 0.700 55 N N 3.590 122.291 118.700 0.002 0.000 2.725 55 N HA 0.220 4.960 4.740 -0.000 0.000 0.248 55 N C -0.017 175.494 175.510 0.001 0.000 1.402 55 N CA -0.278 52.773 53.050 0.001 0.000 0.766 55 N CB 1.062 39.549 38.487 0.001 0.000 1.223 55 N HN 0.640 nan 8.380 nan 0.000 0.515 56 L N 0.138 121.362 121.223 0.001 0.000 4.236 56 L HA -0.218 4.122 4.340 -0.000 0.000 0.399 56 L C 0.273 177.144 176.870 0.002 0.000 1.146 56 L CA 0.772 55.612 54.840 0.001 0.000 0.947 56 L CB -1.892 40.168 42.059 0.001 0.000 2.149 56 L HN 0.376 nan 8.230 nan 0.000 0.705 57 S N -1.886 113.815 115.700 0.002 0.000 2.755 57 S HA 0.390 4.860 4.470 -0.000 0.000 0.165 57 S C 1.203 175.805 174.600 0.004 0.000 0.723 57 S CA 0.646 58.847 58.200 0.003 0.000 0.867 57 S CB 0.158 63.359 63.200 0.003 0.000 0.740 57 S HN 0.638 nan 8.310 nan 0.000 0.568 58 S N 0.747 116.450 115.700 0.005 0.000 2.330 58 S HA 0.212 4.682 4.470 -0.000 0.000 0.204 58 S C -0.238 174.365 174.600 0.006 0.000 1.444 58 S CA 0.388 58.592 58.200 0.007 0.000 1.682 58 S CB -0.494 62.711 63.200 0.009 0.000 0.487 58 S HN 0.663 nan 8.310 nan 0.000 0.381 59 T N 2.034 116.592 114.554 0.006 0.000 4.096 59 T HA 0.229 4.579 4.350 -0.000 0.000 0.336 59 T C -2.089 172.613 174.700 0.003 0.000 0.820 59 T CA -0.744 61.358 62.100 0.004 0.000 0.986 59 T CB 0.308 69.179 68.868 0.004 0.000 1.077 59 T HN 0.464 nan 8.240 nan 0.000 0.466 60 D N 2.144 122.545 120.400 0.002 0.000 3.302 60 D HA -0.001 4.639 4.640 -0.000 0.000 0.169 60 D C 1.043 177.343 176.300 -0.000 0.000 1.008 60 D CA 0.574 54.575 54.000 0.001 0.000 0.662 60 D CB -0.034 40.766 40.800 0.000 0.000 1.090 60 D HN 0.527 nan 8.370 nan 0.000 0.500 61 V N 1.685 121.599 119.914 -0.000 0.000 2.842 61 V HA -0.339 3.781 4.120 -0.000 0.000 0.162 61 V C 2.057 178.148 176.094 -0.006 0.000 2.474 61 V CA 1.139 63.438 62.300 -0.003 0.000 2.101 61 V CB -0.685 31.135 31.823 -0.004 0.000 0.986 61 V HN 0.927 nan 8.190 nan 0.000 0.491 62 I N -1.243 119.321 120.570 -0.010 0.000 4.124 62 I HA -0.351 3.819 4.170 -0.000 0.000 0.108 62 I C 1.503 177.610 176.117 -0.017 0.000 0.470 62 I CA 2.013 63.304 61.300 -0.016 0.000 1.213 62 I CB -1.352 36.639 38.000 -0.016 0.000 1.074 62 I HN 1.011 nan 8.210 nan 0.000 0.185 63 S N 0.348 116.044 115.700 -0.008 0.000 2.520 63 S HA 0.332 4.801 4.470 -0.000 0.000 0.219 63 S C 1.227 175.834 174.600 0.012 0.000 1.028 63 S CA 0.096 58.296 58.200 -0.000 0.000 0.921 63 S CB -0.106 63.095 63.200 0.002 0.000 0.844 63 S HN 0.673 nan 8.310 nan 0.000 0.495 64 I N -0.518 120.058 120.570 0.011 0.000 3.616 64 I HA 0.495 4.665 4.170 -0.000 0.000 0.306 64 I C 1.445 177.577 176.117 0.025 0.000 1.232 64 I CA 0.161 61.472 61.300 0.018 0.000 1.182 64 I CB -0.317 37.690 38.000 0.012 0.000 1.007 64 I HN 0.274 nan 8.210 nan 0.000 0.479 65 A N 0.922 123.755 122.820 0.022 0.000 2.140 65 A HA 0.178 4.498 4.320 -0.000 0.000 0.209 65 A C 2.060 179.683 177.584 0.065 0.000 1.181 65 A CA 0.151 52.202 52.037 0.024 0.000 0.824 65 A CB -0.008 18.984 19.000 -0.014 0.000 0.879 65 A HN 0.498 nan 8.150 nan 0.000 0.480 66 E N -0.460 119.780 120.200 0.067 0.000 2.166 66 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 66 E C 1.643 178.327 176.600 0.140 0.000 0.967 66 E CA 0.348 56.826 56.400 0.131 0.000 0.840 66 E CB 0.013 29.758 29.700 0.075 0.000 0.795 66 E HN 0.377 nan 8.360 nan 0.000 0.470 67 E N 1.615 121.862 120.200 0.078 0.000 2.106 67 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 67 E C 1.732 178.365 176.600 0.055 0.000 0.984 67 E CA 1.071 57.502 56.400 0.053 0.000 0.806 67 E CB 0.156 29.875 29.700 0.031 0.000 0.750 67 E HN 0.464 nan 8.360 nan 0.000 0.458 68 E N -1.008 119.236 120.200 0.073 0.000 2.478 68 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 68 E C 1.827 178.497 176.600 0.116 0.000 1.045 68 E CA 0.009 56.450 56.400 0.068 0.000 0.868 68 E CB -0.383 29.350 29.700 0.055 0.000 0.885 68 E HN 0.111 nan 8.360 nan 0.000 0.505 69 F N 2.687 122.629 119.950 -0.014 0.000 2.187 69 F HA 0.116 4.643 4.527 0.000 0.000 0.295 69 F C 2.086 177.876 175.800 -0.017 0.000 1.091 69 F CA 0.825 58.815 58.000 -0.017 0.000 1.308 69 F CB 0.002 38.990 39.000 -0.020 0.000 1.030 69 F HN -0.174 nan 8.300 nan 0.000 0.487 70 R N 0.134 120.577 120.500 -0.095 0.000 2.088 70 R HA -0.202 4.138 4.340 -0.000 0.000 0.232 70 R C 2.177 178.376 176.300 -0.167 0.000 1.136 70 R CA 1.730 57.719 56.100 -0.185 0.000 0.926 70 R CB -0.864 29.399 30.300 -0.063 0.000 0.837 70 R HN 0.096 nan 8.270 nan 0.000 0.429 71 R N 1.047 121.497 120.500 -0.083 0.000 2.421 71 R HA -0.063 4.277 4.340 -0.000 0.000 0.208 71 R C 0.336 176.589 176.300 -0.077 0.000 1.103 71 R CA 0.755 56.816 56.100 -0.065 0.000 1.065 71 R CB -0.828 29.454 30.300 -0.030 0.000 0.839 71 R HN 0.534 nan 8.270 nan 0.000 0.480 72 G N 0.482 109.206 108.800 -0.126 0.000 2.424 72 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.294 72 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.294 72 G C 0.603 175.477 174.900 -0.044 0.000 0.939 72 G CA 0.605 45.635 45.100 -0.116 0.000 1.143 72 G HN 0.458 nan 8.290 nan 0.000 0.507 73 V N -1.305 118.601 119.914 -0.013 0.000 2.795 73 V HA 0.421 4.541 4.120 -0.000 0.000 0.243 73 V C 1.350 177.454 176.094 0.017 0.000 1.069 73 V CA 1.004 63.305 62.300 0.001 0.000 1.089 73 V CB -0.297 31.528 31.823 0.004 0.000 0.756 73 V HN 0.657 nan 8.190 nan 0.000 0.471 74 L N 0.348 121.595 121.223 0.040 0.000 2.499 74 L HA 0.411 4.751 4.340 -0.000 0.000 0.273 74 L C -1.878 175.017 176.870 0.041 0.000 1.195 74 L CA -1.094 53.774 54.840 0.047 0.000 0.882 74 L CB -1.314 40.790 42.059 0.075 0.000 1.133 74 L HN 0.073 nan 8.230 nan 0.000 0.483 75 P HA 0.162 nan 4.420 nan 0.000 0.258 75 P C -0.020 177.295 177.300 0.025 0.000 1.403 75 P CA 0.037 63.151 63.100 0.022 0.000 0.826 75 P CB -0.076 31.632 31.700 0.014 0.000 1.414 76 I N -0.085 120.507 120.570 0.038 0.000 2.664 76 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 76 I C 0.500 176.637 176.117 0.035 0.000 1.154 76 I CA 0.761 62.082 61.300 0.035 0.000 1.402 76 I CB -0.126 37.900 38.000 0.043 0.000 1.395 76 I HN -0.120 nan 8.210 nan 0.000 0.545 77 T N 7.396 121.963 114.554 0.021 0.000 2.794 77 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 77 T C -0.102 174.606 174.700 0.013 0.000 0.987 77 T CA -0.399 61.711 62.100 0.017 0.000 0.993 77 T CB 1.189 70.063 68.868 0.011 0.000 0.939 77 T HN 0.167 nan 8.240 nan 0.000 0.449 78 I N 2.979 123.555 120.570 0.011 0.000 2.385 78 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 78 I C 0.675 176.792 176.117 0.000 0.000 0.988 78 I CA -0.297 61.005 61.300 0.004 0.000 1.265 78 I CB 0.936 38.934 38.000 -0.003 0.000 1.388 78 I HN 0.298 nan 8.210 nan 0.000 0.480 79 R N 5.606 126.107 120.500 0.001 0.000 2.360 79 R HA 0.501 4.840 4.340 -0.000 0.000 0.318 79 R C -0.689 175.613 176.300 0.004 0.000 0.950 79 R CA -0.752 55.350 56.100 0.003 0.000 0.837 79 R CB 1.310 31.613 30.300 0.005 0.000 1.165 79 R HN 0.475 nan 8.270 nan 0.000 0.458 80 R N 3.617 124.120 120.500 0.006 0.000 2.471 80 R HA 0.163 4.503 4.340 -0.000 0.000 0.292 80 R C -0.299 176.014 176.300 0.021 0.000 1.192 80 R CA -0.546 55.560 56.100 0.011 0.000 1.257 80 R CB 0.888 31.193 30.300 0.008 0.000 1.130 80 R HN 0.448 nan 8.270 nan 0.000 0.558 81 R N 3.620 124.132 120.500 0.020 0.000 2.272 81 R HA 0.189 4.529 4.340 -0.000 0.000 0.334 81 R C 0.255 176.574 176.300 0.031 0.000 1.117 81 R CA -0.325 55.789 56.100 0.023 0.000 0.966 81 R CB -0.032 30.278 30.300 0.017 0.000 1.049 81 R HN 0.322 nan 8.270 nan 0.000 0.477 82 L N 1.146 122.394 121.223 0.041 0.000 2.488 82 L HA 0.505 4.845 4.340 -0.000 0.000 0.249 82 L C -1.289 175.607 176.870 0.043 0.000 1.151 82 L CA -2.128 52.743 54.840 0.053 0.000 0.806 82 L CB -0.043 42.060 42.059 0.075 0.000 1.261 82 L HN 0.254 nan 8.230 nan 0.000 0.484 83 P HA -0.086 nan 4.420 nan 0.000 0.226 83 P C 0.734 178.056 177.300 0.036 0.000 1.153 83 P CA 0.887 64.007 63.100 0.034 0.000 0.777 83 P CB 0.010 31.729 31.700 0.031 0.000 0.794 84 N N 0.168 118.895 118.700 0.045 0.000 2.348 84 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 84 N C 1.704 177.235 175.510 0.034 0.000 1.019 84 N CA 1.871 54.948 53.050 0.044 0.000 0.880 84 N CB -0.419 38.100 38.487 0.054 0.000 0.965 84 N HN 0.308 nan 8.380 nan 0.000 0.437 85 G N -0.387 108.432 108.800 0.031 0.000 2.254 85 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 85 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 85 G C 0.187 175.102 174.900 0.025 0.000 1.003 85 G CA 0.114 45.229 45.100 0.025 0.000 0.622 85 G HN 0.295 nan 8.290 nan 0.000 0.507 86 K N 0.648 121.066 120.400 0.029 0.000 2.322 86 K HA 0.591 4.911 4.320 -0.000 0.000 0.283 86 K C 0.127 176.744 176.600 0.027 0.000 1.042 86 K CA -0.235 56.069 56.287 0.028 0.000 0.958 86 K CB 0.575 33.095 32.500 0.033 0.000 0.984 86 K HN 0.203 nan 8.250 nan 0.000 0.473 87 I N 5.745 126.328 120.570 0.022 0.000 2.316 87 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 87 I C -0.364 175.763 176.117 0.017 0.000 1.107 87 I CA -0.248 61.063 61.300 0.019 0.000 1.219 87 I CB 0.009 38.018 38.000 0.014 0.000 1.455 87 I HN 0.349 nan 8.210 nan 0.000 0.498 88 I N 6.783 127.365 120.570 0.020 0.000 2.598 88 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 88 I C 0.108 176.230 176.117 0.008 0.000 1.140 88 I CA -0.104 61.206 61.300 0.016 0.000 1.420 88 I CB -0.033 37.978 38.000 0.020 0.000 1.387 88 I HN 0.393 nan 8.210 nan 0.000 0.553 89 L N 6.604 127.830 121.223 0.006 0.000 2.404 89 L HA 0.665 5.005 4.340 -0.000 0.000 0.272 89 L C -0.817 176.053 176.870 0.000 0.000 0.980 89 L CA -0.802 54.039 54.840 0.003 0.000 0.836 89 L CB 1.498 43.560 42.059 0.005 0.000 1.238 89 L HN 0.308 nan 8.230 nan 0.000 0.408 90 L N 1.535 122.755 121.223 -0.004 0.000 2.307 90 L HA 0.589 4.929 4.340 -0.000 0.000 0.282 90 L C 1.389 178.258 176.870 -0.000 0.000 1.051 90 L CA -0.380 54.456 54.840 -0.007 0.000 0.804 90 L CB 1.617 43.666 42.059 -0.017 0.000 1.197 90 L HN 0.912 nan 8.230 nan 0.000 0.431 91 S N 4.084 119.783 115.700 -0.001 0.000 2.325 91 S HA 0.087 4.557 4.470 -0.000 0.000 0.213 91 S C 0.622 175.228 174.600 0.009 0.000 1.031 91 S CA 0.758 58.960 58.200 0.003 0.000 0.984 91 S CB 0.010 63.209 63.200 -0.002 0.000 0.939 91 S HN 0.752 nan 8.310 nan 0.000 0.438 92 L N 0.000 121.222 121.223 -0.002 0.000 2.949 92 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 92 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 92 L CB 0.000 42.093 42.059 0.057 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502