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 1a9n_1_B DATA FIRST_RESID 6 DATA SEQUENCE IRPNHTIYIN NMNDKIKKEE LKRSLYALFS QFGHVVDIVA LKTMKMRGQA DATA SEQUENCE FVIFKELGSS TNALRQLQGF PFYGKPMRIQ YAKTDSDIIS KMRG 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.148 176.117 0.052 0.000 1.063 6 I CA 0.000 61.340 61.300 0.066 0.000 1.566 6 I CB 0.000 38.069 38.000 0.115 0.000 1.214 7 R N 4.325 124.804 120.500 -0.035 0.000 2.738 7 R HA 0.375 4.714 4.340 -0.003 0.000 0.268 7 R C -2.361 173.679 176.300 -0.434 0.000 1.062 7 R CA -1.346 54.664 56.100 -0.150 0.000 1.158 7 R CB -0.045 30.185 30.300 -0.116 0.000 1.046 7 R HN 0.144 nan 8.270 nan 0.000 0.493 8 P HA -0.111 nan 4.420 nan 0.000 0.264 8 P C -0.865 175.994 177.300 -0.735 0.000 1.179 8 P CA 0.540 62.816 63.100 -1.374 0.000 0.763 8 P CB 0.453 31.750 31.700 -0.673 0.000 0.806 9 N N 0.881 119.225 118.700 -0.594 0.000 2.329 9 N HA 0.162 4.900 4.740 -0.003 0.000 0.282 9 N C 0.451 176.043 175.510 0.137 0.000 1.198 9 N CA -0.496 52.530 53.050 -0.039 0.000 0.790 9 N CB 0.700 39.236 38.487 0.082 0.000 1.579 9 N HN 0.262 nan 8.380 nan 0.000 0.475 10 H N -0.155 118.965 119.070 0.084 0.000 2.457 10 H HA 0.120 4.675 4.556 -0.003 0.000 0.294 10 H C 0.016 175.482 175.328 0.230 0.000 1.064 10 H CA 1.360 57.496 56.048 0.147 0.000 1.330 10 H CB 0.313 30.143 29.762 0.114 0.000 1.395 10 H HN 0.330 nan 8.280 nan 0.000 0.541 11 T N 2.020 116.763 114.554 0.315 0.000 2.824 11 T HA 0.472 4.820 4.350 -0.003 0.000 0.280 11 T C 0.219 175.078 174.700 0.264 0.000 0.995 11 T CA -0.721 61.536 62.100 0.261 0.000 1.009 11 T CB 1.211 70.229 68.868 0.250 0.000 0.955 11 T HN 0.188 nan 8.240 nan 0.000 0.452 12 I N 0.491 121.154 120.570 0.156 0.000 2.562 12 I HA 0.670 4.838 4.170 -0.003 0.000 0.301 12 I C -1.137 174.966 176.117 -0.023 0.000 1.003 12 I CA -1.402 59.930 61.300 0.054 0.000 1.127 12 I CB 1.449 39.397 38.000 -0.087 0.000 1.304 12 I HN 0.526 nan 8.210 nan 0.000 0.446 13 Y N 6.341 126.513 120.300 -0.213 0.000 2.331 13 Y HA 0.720 5.269 4.550 -0.002 0.000 0.338 13 Y C -1.090 174.615 175.900 -0.325 0.000 0.976 13 Y CA -0.916 56.904 58.100 -0.467 0.000 1.137 13 Y CB 1.065 39.276 38.460 -0.415 0.000 1.172 13 Y HN 0.519 nan 8.280 nan 0.000 0.478 14 I N 7.293 127.324 120.570 -0.898 0.000 2.441 14 I HA 0.416 4.584 4.170 -0.003 0.000 0.295 14 I C -0.867 174.760 176.117 -0.817 0.000 0.994 14 I CA -0.797 60.120 61.300 -0.638 0.000 1.144 14 I CB 1.669 39.478 38.000 -0.319 0.000 1.314 14 I HN 0.742 nan 8.210 nan 0.000 0.445 15 N N 3.539 121.926 118.700 -0.522 0.000 2.774 15 N HA 0.376 5.114 4.740 -0.003 0.000 0.264 15 N C -0.305 175.133 175.510 -0.119 0.000 1.415 15 N CA -1.015 51.834 53.050 -0.335 0.000 0.815 15 N CB 0.876 39.211 38.487 -0.252 0.000 1.514 15 N HN 0.580 nan 8.380 nan 0.000 0.523 16 N N -1.966 116.707 118.700 -0.045 0.000 2.869 16 N HA -0.150 4.588 4.740 -0.003 0.000 0.249 16 N C -1.396 174.137 175.510 0.040 0.000 1.104 16 N CA 0.685 53.738 53.050 0.005 0.000 0.760 16 N CB -1.311 37.182 38.487 0.010 0.000 1.108 16 N HN 0.682 nan 8.380 nan 0.000 0.555 17 M N 0.266 119.893 119.600 0.045 0.000 2.314 17 M HA 0.226 4.705 4.480 -0.003 0.000 0.342 17 M C 0.703 177.049 176.300 0.077 0.000 1.171 17 M CA -0.711 54.658 55.300 0.115 0.000 1.098 17 M CB 0.861 33.544 32.600 0.138 0.000 1.559 17 M HN 0.213 nan 8.290 nan 0.000 0.459 18 N N 2.528 121.279 118.700 0.085 0.000 2.427 18 N HA -0.059 4.679 4.740 -0.003 0.000 0.269 18 N C -0.161 175.339 175.510 -0.015 0.000 1.235 18 N CA 0.072 53.137 53.050 0.025 0.000 0.934 18 N CB 0.388 38.889 38.487 0.023 0.000 1.121 18 N HN 0.519 nan 8.380 nan 0.000 0.480 19 D N 2.706 123.099 120.400 -0.012 0.000 2.352 19 D HA -0.052 4.587 4.640 -0.003 0.000 0.232 19 D C 0.502 176.776 176.300 -0.044 0.000 1.055 19 D CA 0.713 54.701 54.000 -0.021 0.000 0.891 19 D CB 0.100 40.899 40.800 -0.002 0.000 0.897 19 D HN 0.512 nan 8.370 nan 0.000 0.529 20 K N -0.005 120.356 120.400 -0.065 0.000 2.400 20 K HA 0.085 4.403 4.320 -0.003 0.000 0.194 20 K C 0.439 176.968 176.600 -0.118 0.000 1.033 20 K CA -0.148 56.097 56.287 -0.071 0.000 1.021 20 K CB 0.571 33.037 32.500 -0.057 0.000 0.808 20 K HN 0.215 nan 8.250 nan 0.000 0.505 21 I N 2.920 123.374 120.570 -0.194 0.000 2.588 21 I HA -0.001 4.167 4.170 -0.003 0.000 0.283 21 I C 0.449 176.468 176.117 -0.164 0.000 1.119 21 I CA -0.161 60.969 61.300 -0.284 0.000 1.419 21 I CB 0.272 37.919 38.000 -0.589 0.000 1.394 21 I HN -0.024 nan 8.210 nan 0.000 0.562 22 K N 4.880 125.205 120.400 -0.125 0.000 2.355 22 K HA 0.017 4.335 4.320 -0.003 0.000 0.270 22 K C 1.071 177.638 176.600 -0.054 0.000 1.003 22 K CA -0.341 55.906 56.287 -0.067 0.000 0.957 22 K CB 0.935 33.407 32.500 -0.046 0.000 0.939 22 K HN 0.402 nan 8.250 nan 0.000 0.482 23 K N 1.832 122.217 120.400 -0.025 0.000 2.059 23 K HA -0.244 4.075 4.320 -0.003 0.000 0.212 23 K C 1.277 177.881 176.600 0.007 0.000 1.050 23 K CA 1.660 57.944 56.287 -0.004 0.000 0.927 23 K CB 0.182 32.685 32.500 0.005 0.000 0.714 23 K HN 0.488 nan 8.250 nan 0.000 0.447 24 E N 0.207 120.409 120.200 0.003 0.000 2.208 24 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 24 E C 1.786 178.401 176.600 0.024 0.000 0.988 24 E CA 0.866 57.272 56.400 0.011 0.000 0.828 24 E CB 0.047 29.750 29.700 0.004 0.000 0.763 24 E HN 0.492 nan 8.360 nan 0.000 0.478 25 E N 0.439 120.646 120.200 0.012 0.000 2.076 25 E HA -0.116 4.232 4.350 -0.003 0.000 0.190 25 E C 2.129 178.764 176.600 0.059 0.000 0.979 25 E CA 0.196 56.612 56.400 0.028 0.000 0.807 25 E CB 0.074 29.763 29.700 -0.018 0.000 0.761 25 E HN 0.065 nan 8.360 nan 0.000 0.454 26 L N 1.721 122.953 121.223 0.015 0.000 2.012 26 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 26 L C 2.053 179.048 176.870 0.208 0.000 1.073 26 L CA 1.904 56.798 54.840 0.091 0.000 0.748 26 L CB -0.251 41.839 42.059 0.052 0.000 0.891 26 L HN -0.048 nan 8.230 nan 0.000 0.431 27 K N -0.810 119.670 120.400 0.134 0.000 2.057 27 K HA -0.216 4.102 4.320 -0.003 0.000 0.207 27 K C 2.327 179.033 176.600 0.176 0.000 1.049 27 K CA 1.677 58.046 56.287 0.138 0.000 0.931 27 K CB -0.286 32.256 32.500 0.070 0.000 0.714 27 K HN 0.325 nan 8.250 nan 0.000 0.440 28 R N 0.704 121.294 120.500 0.151 0.000 2.115 28 R HA -0.059 4.279 4.340 -0.003 0.000 0.230 28 R C 1.916 178.374 176.300 0.264 0.000 1.111 28 R CA 1.452 57.656 56.100 0.173 0.000 0.976 28 R CB 0.070 30.436 30.300 0.111 0.000 0.870 28 R HN 0.027 nan 8.270 nan 0.000 0.445 29 S N 0.886 116.774 115.700 0.314 0.000 2.395 29 S HA -0.019 4.449 4.470 -0.003 0.000 0.225 29 S C 1.851 176.714 174.600 0.439 0.000 1.027 29 S CA 0.668 59.108 58.200 0.401 0.000 0.965 29 S CB -0.058 63.463 63.200 0.535 0.000 0.812 29 S HN 0.258 nan 8.310 nan 0.000 0.482 30 L N -0.076 121.413 121.223 0.444 0.000 2.046 30 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 30 L C 2.366 179.443 176.870 0.346 0.000 1.077 30 L CA 1.531 56.577 54.840 0.343 0.000 0.747 30 L CB -0.525 41.715 42.059 0.303 0.000 0.896 30 L HN 0.310 nan 8.230 nan 0.000 0.432 31 Y N 0.479 120.880 120.300 0.167 0.000 2.181 31 Y HA -0.301 4.247 4.550 -0.004 0.000 0.288 31 Y C 2.426 178.392 175.900 0.110 0.000 1.146 31 Y CA 1.309 59.475 58.100 0.109 0.000 1.164 31 Y CB -0.345 38.155 38.460 0.068 0.000 0.982 31 Y HN 0.128 nan 8.280 nan 0.000 0.515 32 A N 0.122 123.051 122.820 0.182 0.000 1.845 32 A HA -0.202 4.117 4.320 -0.003 0.000 0.215 32 A C 2.200 179.760 177.584 -0.040 0.000 1.195 32 A CA 1.768 53.843 52.037 0.063 0.000 0.616 32 A CB -1.438 17.641 19.000 0.131 0.000 0.832 32 A HN 0.524 nan 8.150 nan 0.000 0.443 33 L N -1.286 119.907 121.223 -0.049 0.000 2.021 33 L HA -0.162 4.176 4.340 -0.003 0.000 0.215 33 L C 2.024 178.690 176.870 -0.340 0.000 1.074 33 L CA 2.139 56.820 54.840 -0.265 0.000 0.760 33 L CB -0.797 40.980 42.059 -0.470 0.000 0.889 33 L HN 0.351 nan 8.230 nan 0.000 0.433 34 F N -0.501 119.434 119.950 -0.025 0.000 2.748 34 F HA 0.005 4.530 4.527 -0.003 0.000 0.299 34 F C 2.544 178.402 175.800 0.097 0.000 1.154 34 F CA 0.741 58.818 58.000 0.128 0.000 1.446 34 F CB -0.912 38.129 39.000 0.069 0.000 1.112 34 F HN 0.270 nan 8.300 nan 0.000 0.584 35 S N 0.093 115.794 115.700 0.002 0.000 2.447 35 S HA -0.240 4.228 4.470 -0.003 0.000 0.233 35 S C 1.917 176.490 174.600 -0.045 0.000 1.006 35 S CA 0.877 59.025 58.200 -0.086 0.000 0.957 35 S CB -0.825 62.225 63.200 -0.250 0.000 0.773 35 S HN 0.678 nan 8.310 nan 0.000 0.507 36 Q N 0.233 119.923 119.800 -0.184 0.000 2.291 36 Q HA -0.081 4.257 4.340 -0.003 0.000 0.206 36 Q C 1.119 176.880 176.000 -0.399 0.000 0.976 36 Q CA 1.227 56.805 55.803 -0.374 0.000 0.875 36 Q CB -0.632 27.741 28.738 -0.609 0.000 0.927 36 Q HN 0.649 nan 8.270 nan 0.000 0.450 37 F N 0.475 120.463 119.950 0.063 0.000 2.746 37 F HA 0.457 4.982 4.527 -0.003 0.000 0.297 37 F C 1.166 176.971 175.800 0.008 0.000 1.113 37 F CA 0.490 58.495 58.000 0.008 0.000 1.367 37 F CB 1.130 40.103 39.000 -0.045 0.000 1.111 37 F HN 0.242 nan 8.300 nan 0.000 0.590 38 G N -1.462 107.516 108.800 0.296 0.000 2.336 38 G HA2 0.051 4.009 3.960 -0.003 0.000 0.300 38 G HA3 0.051 4.009 3.960 -0.003 0.000 0.300 38 G C -1.666 173.464 174.900 0.383 0.000 1.375 38 G CA -1.095 44.173 45.100 0.279 0.000 0.885 38 G HN 0.093 nan 8.290 nan 0.000 0.599 39 H N 0.011 119.213 119.070 0.220 0.000 3.004 39 H HA 0.299 4.854 4.556 -0.003 0.000 0.316 39 H C -0.027 175.406 175.328 0.176 0.000 1.014 39 H CA 0.300 56.442 56.048 0.158 0.000 1.454 39 H CB 0.696 30.538 29.762 0.132 0.000 1.472 39 H HN 0.228 nan 8.280 nan 0.000 0.571 40 V N 7.514 127.159 119.914 -0.448 0.000 2.385 40 V HA -0.051 4.067 4.120 -0.003 0.000 0.269 40 V C 1.258 177.060 176.094 -0.486 0.000 1.043 40 V CA -0.279 61.735 62.300 -0.477 0.000 0.906 40 V CB 1.095 32.677 31.823 -0.402 0.000 0.995 40 V HN 0.667 nan 8.190 nan 0.000 0.467 41 V N 3.246 122.994 119.914 -0.277 0.000 2.379 41 V HA 0.009 4.127 4.120 -0.003 0.000 0.245 41 V C 0.630 176.691 176.094 -0.055 0.000 1.044 41 V CA 1.823 64.054 62.300 -0.114 0.000 1.036 41 V CB -0.150 31.686 31.823 0.021 0.000 0.664 41 V HN 1.054 nan 8.190 nan 0.000 0.453 42 D N -2.735 117.625 120.400 -0.067 0.000 2.694 42 D HA 0.423 5.061 4.640 -0.003 0.000 0.260 42 D C -1.552 174.726 176.300 -0.036 0.000 1.250 42 D CA -0.440 53.540 54.000 -0.033 0.000 0.763 42 D CB 1.438 42.227 40.800 -0.018 0.000 1.311 42 D HN 0.005 nan 8.370 nan 0.000 0.420 43 I N 1.330 121.896 120.570 -0.006 0.000 2.499 43 I HA 0.422 4.591 4.170 -0.003 0.000 0.288 43 I C -0.700 175.445 176.117 0.047 0.000 1.048 43 I CA -1.028 60.282 61.300 0.017 0.000 1.062 43 I CB 2.129 40.152 38.000 0.039 0.000 1.238 43 I HN 0.090 nan 8.210 nan 0.000 0.426 44 V N 5.245 125.217 119.914 0.098 0.000 2.357 44 V HA 0.832 4.950 4.120 -0.003 0.000 0.284 44 V C 0.011 176.209 176.094 0.173 0.000 1.018 44 V CA -0.377 61.990 62.300 0.111 0.000 0.841 44 V CB 1.279 33.147 31.823 0.075 0.000 0.991 44 V HN 0.834 nan 8.190 nan 0.000 0.437 45 A N 5.855 128.745 122.820 0.117 0.000 2.465 45 A HA 0.901 5.219 4.320 -0.003 0.000 0.292 45 A C -1.453 176.181 177.584 0.083 0.000 1.041 45 A CA -0.354 51.752 52.037 0.115 0.000 0.718 45 A CB 1.304 20.356 19.000 0.087 0.000 1.266 45 A HN 0.642 nan 8.150 nan 0.000 0.403 46 L N 1.504 122.780 121.223 0.088 0.000 2.301 46 L HA 0.620 4.958 4.340 -0.003 0.000 0.264 46 L C 0.910 177.811 176.870 0.052 0.000 1.016 46 L CA -0.447 54.431 54.840 0.062 0.000 0.821 46 L CB 1.814 43.911 42.059 0.063 0.000 1.346 46 L HN 0.636 nan 8.230 nan 0.000 0.429 47 K N -0.024 120.397 120.400 0.036 0.000 2.399 47 K HA 0.183 4.501 4.320 -0.003 0.000 0.204 47 K C 0.184 176.801 176.600 0.028 0.000 1.023 47 K CA -0.007 56.297 56.287 0.028 0.000 1.127 47 K CB 0.179 32.688 32.500 0.014 0.000 0.856 47 K HN 0.879 nan 8.250 nan 0.000 0.514 48 T N -0.998 113.576 114.554 0.034 0.000 2.724 48 T HA -0.030 4.318 4.350 -0.003 0.000 0.324 48 T C 1.505 176.225 174.700 0.033 0.000 1.071 48 T CA -0.173 61.946 62.100 0.031 0.000 1.061 48 T CB 0.673 69.561 68.868 0.034 0.000 0.990 48 T HN -0.147 nan 8.240 nan 0.000 0.543 49 M N 0.604 120.221 119.600 0.029 0.000 2.067 49 M HA 0.028 4.506 4.480 -0.003 0.000 0.260 49 M C 2.381 178.704 176.300 0.039 0.000 1.069 49 M CA 1.839 57.157 55.300 0.029 0.000 1.117 49 M CB -0.960 31.653 32.600 0.023 0.000 1.334 49 M HN 0.889 nan 8.290 nan 0.000 0.407 50 K N -0.742 119.683 120.400 0.043 0.000 2.015 50 K HA -0.209 4.109 4.320 -0.003 0.000 0.216 50 K C 1.593 178.240 176.600 0.078 0.000 1.052 50 K CA 1.884 58.204 56.287 0.055 0.000 0.937 50 K CB -0.060 32.471 32.500 0.053 0.000 0.719 50 K HN 0.220 nan 8.250 nan 0.000 0.446 51 M N 1.621 121.272 119.600 0.085 0.000 2.541 51 M HA 0.015 4.493 4.480 -0.003 0.000 0.252 51 M C 0.158 176.512 176.300 0.090 0.000 1.125 51 M CA 0.429 55.798 55.300 0.114 0.000 1.091 51 M CB -0.573 32.106 32.600 0.131 0.000 1.420 51 M HN 0.172 nan 8.290 nan 0.000 0.486 52 R N 0.634 121.171 120.500 0.062 0.000 2.678 52 R HA 0.193 4.532 4.340 -0.003 0.000 0.264 52 R C 0.919 177.242 176.300 0.038 0.000 0.995 52 R CA 1.020 57.145 56.100 0.043 0.000 1.098 52 R CB -0.448 29.870 30.300 0.030 0.000 0.949 52 R HN 0.379 nan 8.270 nan 0.000 0.422 53 G N 0.912 109.727 108.800 0.025 0.000 2.148 53 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.254 53 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.254 53 G C -0.313 174.572 174.900 -0.024 0.000 0.981 53 G CA 0.710 45.818 45.100 0.013 0.000 0.670 53 G HN 0.707 nan 8.290 nan 0.000 0.528 54 Q N -0.984 118.796 119.800 -0.033 0.000 2.484 54 Q HA 0.843 5.182 4.340 -0.003 0.000 0.285 54 Q C -0.269 175.673 176.000 -0.096 0.000 1.097 54 Q CA -0.263 55.458 55.803 -0.137 0.000 0.802 54 Q CB 2.472 31.186 28.738 -0.040 0.000 1.444 54 Q HN 1.223 nan 8.270 nan 0.000 0.429 55 A N 0.821 123.490 122.820 -0.251 0.000 2.605 55 A HA 0.720 5.038 4.320 -0.003 0.000 0.294 55 A C -2.038 175.386 177.584 -0.266 0.000 1.062 55 A CA -0.592 51.382 52.037 -0.106 0.000 0.682 55 A CB 0.963 19.937 19.000 -0.043 0.000 1.278 55 A HN 0.529 nan 8.150 nan 0.000 0.410 56 F N 0.999 120.941 119.950 -0.014 0.000 2.426 56 F HA 0.567 5.093 4.527 -0.003 0.000 0.348 56 F C 0.104 175.843 175.800 -0.102 0.000 1.124 56 F CA -0.472 57.523 58.000 -0.008 0.000 1.008 56 F CB 2.278 41.306 39.000 0.048 0.000 1.139 56 F HN 0.304 nan 8.300 nan 0.000 0.452 57 V N 5.640 125.500 119.914 -0.089 0.000 2.384 57 V HA 0.421 4.539 4.120 -0.003 0.000 0.287 57 V C -0.049 175.887 176.094 -0.263 0.000 1.020 57 V CA -0.725 61.401 62.300 -0.291 0.000 0.850 57 V CB 1.618 33.040 31.823 -0.668 0.000 0.987 57 V HN 0.506 nan 8.190 nan 0.000 0.436 58 I N 5.448 125.874 120.570 -0.240 0.000 2.339 58 I HA 0.480 4.648 4.170 -0.003 0.000 0.290 58 I C -0.744 175.240 176.117 -0.222 0.000 0.994 58 I CA -0.127 61.105 61.300 -0.112 0.000 1.191 58 I CB 1.103 39.094 38.000 -0.015 0.000 1.343 58 I HN 0.380 nan 8.210 nan 0.000 0.458 59 F N 3.874 123.860 119.950 0.059 0.000 2.492 59 F HA 0.456 4.981 4.527 -0.003 0.000 0.327 59 F C 1.373 177.280 175.800 0.178 0.000 1.079 59 F CA -0.480 57.557 58.000 0.062 0.000 0.967 59 F CB 1.456 40.467 39.000 0.018 0.000 1.169 59 F HN 0.544 nan 8.300 nan 0.000 0.472 60 K N 1.009 121.636 120.400 0.377 0.000 2.002 60 K HA -0.041 4.277 4.320 -0.003 0.000 0.209 60 K C 0.499 177.315 176.600 0.360 0.000 1.048 60 K CA 1.428 57.923 56.287 0.348 0.000 0.930 60 K CB -0.620 32.065 32.500 0.307 0.000 0.714 60 K HN 0.598 nan 8.250 nan 0.000 0.438 61 E N 0.014 120.340 120.200 0.210 0.000 2.231 61 E HA 0.243 4.591 4.350 -0.003 0.000 0.277 61 E C 0.967 177.407 176.600 -0.267 0.000 0.999 61 E CA -0.598 55.810 56.400 0.013 0.000 0.827 61 E CB 1.691 31.399 29.700 0.014 0.000 1.101 61 E HN 0.164 nan 8.360 nan 0.000 0.393 62 L N 3.331 124.250 121.223 -0.507 0.000 2.072 62 L HA 0.030 4.368 4.340 -0.003 0.000 0.205 62 L C 1.798 178.491 176.870 -0.296 0.000 1.079 62 L CA 2.364 56.864 54.840 -0.567 0.000 0.752 62 L CB -0.970 40.809 42.059 -0.468 0.000 0.906 62 L HN 0.700 nan 8.230 nan 0.000 0.436 63 G N -1.341 107.335 108.800 -0.206 0.000 2.442 63 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.219 63 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.219 63 G C 1.589 176.353 174.900 -0.226 0.000 1.141 63 G CA 0.925 45.931 45.100 -0.157 0.000 0.763 63 G HN 0.479 nan 8.290 nan 0.000 0.554 64 S N 0.181 115.697 115.700 -0.307 0.000 2.368 64 S HA -0.135 4.333 4.470 -0.003 0.000 0.225 64 S C 2.594 176.613 174.600 -0.969 0.000 1.030 64 S CA 1.436 59.322 58.200 -0.523 0.000 0.999 64 S CB -0.306 62.569 63.200 -0.542 0.000 0.844 64 S HN 0.448 nan 8.310 nan 0.000 0.459 65 S N 0.704 115.885 115.700 -0.865 0.000 2.356 65 S HA -0.128 4.340 4.470 -0.003 0.000 0.223 65 S C 1.981 176.404 174.600 -0.296 0.000 1.032 65 S CA 1.907 59.759 58.200 -0.580 0.000 1.005 65 S CB -0.723 62.441 63.200 -0.061 0.000 0.867 65 S HN 0.589 nan 8.310 nan 0.000 0.449 66 T N 2.594 117.056 114.554 -0.152 0.000 2.746 66 T HA -0.045 4.304 4.350 -0.003 0.000 0.267 66 T C 1.768 176.343 174.700 -0.208 0.000 1.039 66 T CA 1.413 63.485 62.100 -0.046 0.000 1.142 66 T CB -0.538 68.341 68.868 0.019 0.000 0.866 66 T HN 0.392 nan 8.240 nan 0.000 0.444 67 N N 1.369 119.897 118.700 -0.288 0.000 2.120 67 N HA 0.007 4.746 4.740 -0.003 0.000 0.188 67 N C 2.118 177.212 175.510 -0.693 0.000 1.024 67 N CA 1.306 54.163 53.050 -0.323 0.000 0.852 67 N CB -0.639 37.743 38.487 -0.175 0.000 1.003 67 N HN 0.426 nan 8.380 nan 0.000 0.424 68 A N 1.287 123.476 122.820 -1.052 0.000 1.865 68 A HA -0.118 4.201 4.320 -0.003 0.000 0.217 68 A C 2.323 179.575 177.584 -0.554 0.000 1.191 68 A CA 1.274 52.520 52.037 -1.318 0.000 0.623 68 A CB -1.002 17.621 19.000 -0.628 0.000 0.826 68 A HN 0.283 nan 8.150 nan 0.000 0.444 69 L N -0.136 120.861 121.223 -0.377 0.000 2.013 69 L HA -0.249 4.089 4.340 -0.003 0.000 0.212 69 L C 2.610 179.349 176.870 -0.219 0.000 1.073 69 L CA 2.322 56.990 54.840 -0.287 0.000 0.753 69 L CB -0.342 41.468 42.059 -0.416 0.000 0.890 69 L HN 0.373 nan 8.230 nan 0.000 0.432 70 R N -1.091 119.285 120.500 -0.206 0.000 2.073 70 R HA -0.091 4.248 4.340 -0.003 0.000 0.229 70 R C 2.224 178.473 176.300 -0.085 0.000 1.120 70 R CA 1.452 57.478 56.100 -0.122 0.000 0.967 70 R CB -0.457 29.788 30.300 -0.092 0.000 0.862 70 R HN 0.559 nan 8.270 nan 0.000 0.436 71 Q N 0.394 120.124 119.800 -0.116 0.000 2.245 71 Q HA 0.026 4.364 4.340 -0.003 0.000 0.201 71 Q C 1.649 177.663 176.000 0.023 0.000 0.955 71 Q CA 0.851 56.652 55.803 -0.004 0.000 0.870 71 Q CB 0.340 29.152 28.738 0.124 0.000 0.945 71 Q HN 0.372 nan 8.270 nan 0.000 0.461 72 L N 0.980 122.182 121.223 -0.035 0.000 2.818 72 L HA 0.170 4.509 4.340 -0.003 0.000 0.243 72 L C 0.372 177.276 176.870 0.057 0.000 1.185 72 L CA -0.330 54.509 54.840 -0.002 0.000 0.988 72 L CB 0.300 42.292 42.059 -0.113 0.000 1.292 72 L HN 0.025 nan 8.230 nan 0.000 0.519 73 Q N 1.308 121.122 119.800 0.024 0.000 2.255 73 Q HA 0.238 4.576 4.340 -0.003 0.000 0.280 73 Q C 1.163 177.202 176.000 0.066 0.000 1.068 73 Q CA 1.090 56.907 55.803 0.023 0.000 0.911 73 Q CB 0.557 29.289 28.738 -0.009 0.000 1.157 73 Q HN 0.396 nan 8.270 nan 0.000 0.380 74 G N 3.885 112.729 108.800 0.073 0.000 2.160 74 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.251 74 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.251 74 G C -0.251 174.719 174.900 0.116 0.000 1.008 74 G CA 0.137 45.282 45.100 0.075 0.000 0.724 74 G HN 0.640 nan 8.290 nan 0.000 0.514 75 F N 1.791 121.744 119.950 0.006 0.000 2.495 75 F HA 0.546 5.072 4.527 -0.001 0.000 0.365 75 F C -1.785 174.049 175.800 0.056 0.000 1.090 75 F CA -2.343 55.665 58.000 0.014 0.000 1.235 75 F CB 0.989 39.979 39.000 -0.017 0.000 1.119 75 F HN -0.033 nan 8.300 nan 0.000 0.562 76 P HA 0.070 nan 4.420 nan 0.000 0.270 76 P C -1.376 175.715 177.300 -0.348 0.000 1.242 76 P CA 0.363 63.238 63.100 -0.375 0.000 0.768 76 P CB 0.110 31.576 31.700 -0.391 0.000 0.820 77 F N 5.107 124.967 119.950 -0.150 0.000 2.539 77 F HA 0.343 4.871 4.527 0.002 0.000 0.328 77 F C -0.475 175.381 175.800 0.094 0.000 1.148 77 F CA -0.874 57.131 58.000 0.008 0.000 0.940 77 F CB 0.648 39.777 39.000 0.214 0.000 1.194 77 F HN 0.292 nan 8.300 nan 0.000 0.438 78 Y N 4.615 124.715 120.300 -0.334 0.000 3.168 78 Y HA -0.139 4.407 4.550 -0.007 0.000 0.207 78 Y C 1.429 177.249 175.900 -0.134 0.000 1.280 78 Y CA 1.223 59.154 58.100 -0.281 0.000 1.235 78 Y CB -1.202 37.047 38.460 -0.352 0.000 1.370 78 Y HN 1.130 nan 8.280 nan 0.000 0.537 79 G N -1.092 107.687 108.800 -0.035 0.000 2.304 79 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.252 79 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.252 79 G C 0.322 175.224 174.900 0.002 0.000 1.014 79 G CA 0.531 45.620 45.100 -0.017 0.000 0.619 79 G HN 0.482 nan 8.290 nan 0.000 0.525 80 K N 1.236 121.663 120.400 0.045 0.000 2.267 80 K HA 0.568 4.887 4.320 -0.003 0.000 0.246 80 K C -2.954 173.682 176.600 0.060 0.000 0.954 80 K CA -2.171 54.145 56.287 0.048 0.000 0.824 80 K CB 2.854 35.395 32.500 0.068 0.000 1.167 80 K HN 0.012 nan 8.250 nan 0.000 0.431 81 P HA 0.054 nan 4.420 nan 0.000 0.280 81 P C -0.626 176.716 177.300 0.071 0.000 1.300 81 P CA -0.225 62.898 63.100 0.038 0.000 0.785 81 P CB 0.305 32.014 31.700 0.016 0.000 0.874 82 M N 2.596 122.263 119.600 0.112 0.000 2.243 82 M HA 0.379 4.857 4.480 -0.003 0.000 0.341 82 M C 0.403 176.725 176.300 0.037 0.000 1.130 82 M CA -0.012 55.338 55.300 0.083 0.000 1.162 82 M CB 0.958 33.614 32.600 0.093 0.000 1.497 82 M HN 0.167 nan 8.290 nan 0.000 0.456 83 R N 2.877 123.371 120.500 -0.010 0.000 2.387 83 R HA 0.717 5.056 4.340 -0.003 0.000 0.314 83 R C -1.834 174.420 176.300 -0.077 0.000 0.958 83 R CA -0.416 55.668 56.100 -0.027 0.000 0.846 83 R CB 0.980 31.271 30.300 -0.016 0.000 1.147 83 R HN 0.942 nan 8.270 nan 0.000 0.447 84 I N 3.336 123.866 120.570 -0.066 0.000 2.562 84 I HA 0.411 4.579 4.170 -0.003 0.000 0.301 84 I C -0.353 175.700 176.117 -0.107 0.000 1.003 84 I CA -0.856 60.379 61.300 -0.108 0.000 1.127 84 I CB 2.253 40.194 38.000 -0.099 0.000 1.304 84 I HN 0.638 nan 8.210 nan 0.000 0.446 85 Q N 2.765 122.507 119.800 -0.096 0.000 2.575 85 Q HA 0.423 4.761 4.340 -0.003 0.000 0.290 85 Q C -1.772 174.188 176.000 -0.066 0.000 0.963 85 Q CA -0.913 54.843 55.803 -0.079 0.000 0.783 85 Q CB 2.521 31.309 28.738 0.083 0.000 1.467 85 Q HN 0.335 nan 8.270 nan 0.000 0.402 86 Y N 0.720 121.052 120.300 0.053 0.000 2.346 86 Y HA 0.417 4.966 4.550 -0.002 0.000 0.330 86 Y C 0.611 176.564 175.900 0.090 0.000 1.178 86 Y CA -0.174 57.961 58.100 0.058 0.000 1.331 86 Y CB 0.664 39.146 38.460 0.036 0.000 1.253 86 Y HN 0.656 nan 8.280 nan 0.000 0.529 87 A N 3.716 126.718 122.820 0.304 0.000 2.425 87 A HA 0.134 4.453 4.320 -0.003 0.000 0.242 87 A C 1.293 178.981 177.584 0.173 0.000 1.077 87 A CA -0.369 51.831 52.037 0.271 0.000 0.781 87 A CB 0.350 19.578 19.000 0.379 0.000 1.020 87 A HN 0.977 nan 8.150 nan 0.000 0.494 88 K N -0.353 120.115 120.400 0.113 0.000 2.057 88 K HA -0.056 4.263 4.320 -0.003 0.000 0.206 88 K C 1.019 177.646 176.600 0.045 0.000 1.050 88 K CA 1.795 58.115 56.287 0.054 0.000 0.935 88 K CB -0.210 32.297 32.500 0.011 0.000 0.715 88 K HN 0.939 nan 8.250 nan 0.000 0.439 89 T N -1.682 112.898 114.554 0.044 0.000 2.927 89 T HA 0.290 4.638 4.350 -0.003 0.000 0.286 89 T C -0.640 174.075 174.700 0.025 0.000 1.040 89 T CA -1.070 61.038 62.100 0.014 0.000 1.010 89 T CB 1.782 70.636 68.868 -0.022 0.000 1.177 89 T HN -0.175 nan 8.240 nan 0.000 0.546 90 D N 0.868 121.269 120.400 0.002 0.000 2.302 90 D HA 0.454 5.093 4.640 -0.003 0.000 0.248 90 D C -0.206 176.078 176.300 -0.027 0.000 1.094 90 D CA 0.160 54.160 54.000 -0.000 0.000 0.897 90 D CB 0.967 41.756 40.800 -0.018 0.000 1.200 90 D HN 0.502 nan 8.370 nan 0.000 0.429 91 S N 1.605 117.293 115.700 -0.021 0.000 2.549 91 S HA -0.003 4.465 4.470 -0.003 0.000 0.279 91 S C 0.704 175.271 174.600 -0.056 0.000 1.321 91 S CA -0.711 57.459 58.200 -0.050 0.000 1.054 91 S CB 0.864 64.053 63.200 -0.018 0.000 0.899 91 S HN 0.409 nan 8.310 nan 0.000 0.497 92 D N 2.362 122.721 120.400 -0.068 0.000 2.149 92 D HA -0.152 4.486 4.640 -0.003 0.000 0.194 92 D C 1.660 177.934 176.300 -0.043 0.000 1.001 92 D CA 1.377 55.344 54.000 -0.055 0.000 0.849 92 D CB -0.180 40.587 40.800 -0.056 0.000 0.939 92 D HN 0.513 nan 8.370 nan 0.000 0.449 93 I N 0.706 121.253 120.570 -0.038 0.000 2.286 93 I HA -0.224 3.944 4.170 -0.003 0.000 0.248 93 I C 2.237 178.334 176.117 -0.034 0.000 1.115 93 I CA 0.524 61.808 61.300 -0.027 0.000 1.392 93 I CB -0.002 37.989 38.000 -0.016 0.000 1.065 93 I HN -0.007 nan 8.210 nan 0.000 0.418 94 I N -0.089 120.450 120.570 -0.051 0.000 2.202 94 I HA -0.208 3.960 4.170 -0.003 0.000 0.242 94 I C 2.606 178.670 176.117 -0.088 0.000 1.091 94 I CA 1.374 62.616 61.300 -0.096 0.000 1.368 94 I CB -1.279 36.635 38.000 -0.144 0.000 1.058 94 I HN 0.145 nan 8.210 nan 0.000 0.410 95 S N 0.718 116.378 115.700 -0.066 0.000 2.383 95 S HA -0.189 4.279 4.470 -0.003 0.000 0.229 95 S C 1.970 176.544 174.600 -0.042 0.000 1.030 95 S CA 1.348 59.516 58.200 -0.053 0.000 1.002 95 S CB -0.164 63.009 63.200 -0.044 0.000 0.829 95 S HN 0.416 nan 8.310 nan 0.000 0.467 96 K N 0.451 120.830 120.400 -0.036 0.000 2.167 96 K HA 0.162 4.481 4.320 -0.003 0.000 0.203 96 K C 2.120 178.707 176.600 -0.022 0.000 1.052 96 K CA 0.689 56.961 56.287 -0.025 0.000 0.956 96 K CB -0.116 32.372 32.500 -0.020 0.000 0.735 96 K HN 0.304 nan 8.250 nan 0.000 0.451 97 M N 0.211 119.795 119.600 -0.027 0.000 2.419 97 M HA -0.082 4.396 4.480 -0.003 0.000 0.264 97 M C 1.705 177.990 176.300 -0.025 0.000 1.082 97 M CA 1.292 56.580 55.300 -0.019 0.000 1.119 97 M CB 0.256 32.847 32.600 -0.016 0.000 1.398 97 M HN -0.014 nan 8.290 nan 0.000 0.453 98 R N -0.330 120.145 120.500 -0.041 0.000 2.140 98 R HA 0.159 4.497 4.340 -0.003 0.000 0.213 98 R C 0.968 177.253 176.300 -0.024 0.000 1.059 98 R CA 0.723 56.799 56.100 -0.039 0.000 1.000 98 R CB 0.271 30.537 30.300 -0.056 0.000 0.910 98 R HN 0.391 nan 8.270 nan 0.000 0.455 99 G N 0.000 108.786 108.800 -0.023 0.000 5.446 99 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 99 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 99 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 99 G HN 0.000 nan 8.290 nan 0.000 0.925