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 2j03_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 0.990 123.811 122.820 0.001 0.000 2.971 2 A HA 0.393 4.713 4.320 0.000 0.000 0.280 2 A C 0.460 178.044 177.584 0.001 0.000 1.430 2 A CA 1.654 53.691 52.037 0.001 0.000 0.749 2 A CB -3.259 15.742 19.000 0.001 0.000 1.038 2 A HN 2.959 nan 8.150 nan 0.000 0.510 3 H N -1.385 117.685 119.070 0.001 0.000 2.607 3 H HA 0.890 5.446 4.556 0.000 0.000 0.367 3 H C 0.535 175.863 175.328 0.001 0.000 1.181 3 H CA 1.236 57.285 56.048 0.001 0.000 1.402 3 H CB 0.371 30.134 29.762 0.001 0.000 1.474 3 H HN 1.897 nan 8.280 nan 0.000 0.596 4 K N -0.523 119.877 120.400 0.001 0.000 2.220 4 K HA 0.886 5.206 4.320 0.000 0.000 0.265 4 K C 0.910 177.511 176.600 0.001 0.000 0.988 4 K CA 0.425 56.713 56.287 0.001 0.000 1.369 4 K CB -0.640 31.861 32.500 0.001 0.000 2.234 4 K HN 1.741 nan 8.250 nan 0.000 0.900 5 K N -0.084 120.316 120.400 0.001 0.000 3.520 5 K HA 0.465 4.785 4.320 0.000 0.000 0.163 5 K C 0.253 176.854 176.600 0.001 0.000 1.113 5 K CA 0.145 56.433 56.287 0.001 0.000 0.736 5 K CB -0.011 32.489 32.500 0.001 0.000 0.884 5 K HN 1.465 nan 8.250 nan 0.000 0.492 6 G N -0.183 108.618 108.800 0.001 0.000 2.606 6 G HA2 0.892 4.852 3.960 0.000 0.000 0.252 6 G HA3 0.892 4.852 3.960 0.000 0.000 0.252 6 G C 0.352 175.253 174.900 0.001 0.000 1.206 6 G CA 0.457 45.557 45.100 0.001 0.000 0.861 6 G HN 1.709 nan 8.290 nan 0.000 0.561 7 L N -0.998 120.226 121.223 0.001 0.000 2.654 7 L HA 1.016 5.356 4.340 0.000 0.000 0.257 7 L C 0.271 177.142 176.870 0.001 0.000 1.093 7 L CA -0.500 54.341 54.840 0.001 0.000 0.903 7 L CB 1.425 43.485 42.059 0.001 0.000 1.520 7 L HN 1.538 nan 8.230 nan 0.000 0.402 8 G N -0.990 107.811 108.800 0.001 0.000 2.730 8 G HA2 0.689 4.649 3.960 0.000 0.000 0.291 8 G HA3 0.689 4.649 3.960 0.000 0.000 0.291 8 G C 0.464 175.365 174.900 0.002 0.000 1.456 8 G CA 0.889 45.990 45.100 0.002 0.000 0.996 8 G HN 2.082 nan 8.290 nan 0.000 0.528 9 S N 1.246 116.947 115.700 0.002 0.000 2.603 9 S HA 0.206 4.676 4.470 0.000 0.000 0.220 9 S C 1.288 175.889 174.600 0.002 0.000 0.967 9 S CA 0.203 58.404 58.200 0.002 0.000 0.920 9 S CB -0.164 63.037 63.200 0.002 0.000 0.773 9 S HN 0.548 nan 8.310 nan 0.000 0.529 10 T N 2.042 116.598 114.554 0.002 0.000 2.596 10 T HA 0.031 4.381 4.350 0.000 0.000 0.252 10 T C 0.714 175.415 174.700 0.002 0.000 1.033 10 T CA 0.630 62.731 62.100 0.002 0.000 1.215 10 T CB -0.097 68.772 68.868 0.002 0.000 1.011 10 T HN 0.551 nan 8.240 nan 0.000 0.498 11 R N 2.580 123.081 120.500 0.003 0.000 2.599 11 R HA 0.192 4.532 4.340 0.000 0.000 0.451 11 R C 0.247 176.549 176.300 0.003 0.000 0.988 11 R CA -0.242 55.859 56.100 0.003 0.000 1.085 11 R CB 0.114 30.416 30.300 0.002 0.000 1.452 11 R HN 0.428 nan 8.270 nan 0.000 0.596 12 N N -0.926 117.776 118.700 0.003 0.000 2.113 12 N HA 0.045 4.785 4.740 0.000 0.000 0.223 12 N C 0.336 175.848 175.510 0.004 0.000 1.310 12 N CA 0.191 53.244 53.050 0.004 0.000 0.896 12 N CB 1.373 39.862 38.487 0.004 0.000 1.097 12 N HN 0.212 nan 8.380 nan 0.000 0.507 13 G N 1.341 110.143 108.800 0.004 0.000 2.305 13 G HA2 0.272 4.232 3.960 0.000 0.000 0.281 13 G HA3 0.272 4.232 3.960 0.000 0.000 0.281 13 G C 0.092 174.994 174.900 0.004 0.000 1.085 13 G CA 0.426 45.528 45.100 0.004 0.000 1.211 13 G HN 0.121 nan 8.290 nan 0.000 0.421 14 R N 1.071 121.574 120.500 0.005 0.000 3.062 14 R HA 0.427 4.767 4.340 0.000 0.000 0.279 14 R C -2.132 174.172 176.300 0.006 0.000 1.003 14 R CA -0.787 55.316 56.100 0.005 0.000 0.872 14 R CB 1.864 32.167 30.300 0.005 0.000 1.280 14 R HN 0.650 nan 8.270 nan 0.000 0.516 15 D N -0.478 119.926 120.400 0.007 0.000 3.020 15 D HA 0.156 4.796 4.640 0.000 0.000 0.268 15 D C -1.553 174.752 176.300 0.008 0.000 1.078 15 D CA -0.176 53.829 54.000 0.008 0.000 0.725 15 D CB 1.436 42.241 40.800 0.008 0.000 1.639 15 D HN 0.343 nan 8.370 nan 0.000 0.455 16 S N 0.691 116.397 115.700 0.009 0.000 2.672 16 S HA 0.500 4.970 4.470 0.000 0.000 0.276 16 S C -0.375 174.231 174.600 0.010 0.000 1.207 16 S CA -0.898 57.308 58.200 0.010 0.000 1.002 16 S CB 1.149 64.356 63.200 0.011 0.000 0.998 16 S HN 0.446 nan 8.310 nan 0.000 0.542 17 Q N 0.846 120.652 119.800 0.010 0.000 2.354 17 Q HA 0.649 4.989 4.340 0.000 0.000 0.244 17 Q C -0.149 175.859 176.000 0.013 0.000 0.969 17 Q CA -0.885 54.925 55.803 0.010 0.000 0.885 17 Q CB 0.468 29.211 28.738 0.009 0.000 1.241 17 Q HN 0.634 nan 8.270 nan 0.000 0.461 18 A N 2.244 125.072 122.820 0.015 0.000 2.520 18 A HA 0.063 4.383 4.320 0.000 0.000 0.235 18 A C 0.182 177.777 177.584 0.018 0.000 1.065 18 A CA -0.229 51.819 52.037 0.018 0.000 0.764 18 A CB 0.201 19.213 19.000 0.019 0.000 1.002 18 A HN 0.742 nan 8.150 nan 0.000 0.502 19 K N 1.377 121.791 120.400 0.023 0.000 2.413 19 K HA 0.074 4.394 4.320 0.000 0.000 0.204 19 K C -0.343 176.273 176.600 0.026 0.000 1.041 19 K CA -0.320 55.981 56.287 0.023 0.000 1.082 19 K CB 0.267 32.782 32.500 0.026 0.000 0.871 19 K HN 0.771 nan 8.250 nan 0.000 0.535 20 R N 1.309 121.826 120.500 0.028 0.000 2.533 20 R HA -0.194 4.146 4.340 0.000 0.000 0.280 20 R C -0.188 176.133 176.300 0.034 0.000 0.989 20 R CA 0.629 56.747 56.100 0.030 0.000 0.864 20 R CB -3.010 27.304 30.300 0.024 0.000 2.274 20 R HN 0.228 nan 8.270 nan 0.000 0.522 21 L N 0.172 121.422 121.223 0.045 0.000 2.341 21 L HA 0.935 5.275 4.340 0.000 0.000 0.267 21 L C 1.196 178.100 176.870 0.057 0.000 1.022 21 L CA -0.656 54.216 54.840 0.052 0.000 0.844 21 L CB 1.759 43.859 42.059 0.069 0.000 1.436 21 L HN 0.805 nan 8.230 nan 0.000 0.483 22 G N -0.849 107.987 108.800 0.060 0.000 2.353 22 G HA2 -0.017 3.943 3.960 0.000 0.000 0.615 22 G HA3 -0.017 3.943 3.960 0.000 0.000 0.615 22 G C -1.267 173.616 174.900 -0.029 0.000 1.280 22 G CA -0.954 44.182 45.100 0.060 0.000 1.000 22 G HN 0.375 nan 8.290 nan 0.000 0.516 23 V N 2.024 121.900 119.914 -0.064 0.000 2.425 23 V HA 0.177 4.297 4.120 0.000 0.000 0.276 23 V C 1.333 177.185 176.094 -0.403 0.000 1.017 23 V CA 0.467 62.633 62.300 -0.224 0.000 1.062 23 V CB 1.118 32.849 31.823 -0.152 0.000 0.997 23 V HN 0.678 nan 8.190 nan 0.000 0.476 24 K N 3.705 123.912 120.400 -0.323 0.000 2.314 24 K HA 0.158 4.478 4.320 0.000 0.000 0.198 24 K C 0.752 177.091 176.600 -0.436 0.000 1.045 24 K CA 0.370 56.468 56.287 -0.316 0.000 0.988 24 K CB 0.124 32.538 32.500 -0.143 0.000 0.783 24 K HN 0.296 nan 8.250 nan 0.000 0.484 25 R N 0.598 120.854 120.500 -0.406 0.000 2.472 25 R HA 0.249 4.589 4.340 0.000 0.000 0.294 25 R C -1.087 175.094 176.300 -0.198 0.000 1.243 25 R CA -0.647 55.291 56.100 -0.270 0.000 1.023 25 R CB -0.264 29.985 30.300 -0.085 0.000 1.157 25 R HN -0.027 nan 8.270 nan 0.000 0.530 26 Y N 0.218 120.549 120.300 0.051 0.000 2.394 26 Y HA 0.037 4.587 4.550 0.000 0.000 0.351 26 Y C 1.335 177.292 175.900 0.096 0.000 1.272 26 Y CA -0.040 58.050 58.100 -0.016 0.000 1.508 26 Y CB 0.418 38.808 38.460 -0.116 0.000 1.369 26 Y HN 0.402 nan 8.280 nan 0.000 0.639 27 E N 0.324 120.647 120.200 0.205 0.000 2.414 27 E HA 0.202 4.552 4.350 0.000 0.000 0.263 27 E C 0.868 177.564 176.600 0.160 0.000 1.000 27 E CA 1.026 57.590 56.400 0.274 0.000 0.914 27 E CB -0.002 29.854 29.700 0.260 0.000 0.948 27 E HN 0.865 nan 8.360 nan 0.000 0.444 28 G N 3.332 112.218 108.800 0.144 0.000 2.232 28 G HA2 -0.281 3.679 3.960 0.000 0.000 0.226 28 G HA3 -0.281 3.679 3.960 0.000 0.000 0.226 28 G C -0.080 174.869 174.900 0.082 0.000 0.996 28 G CA 0.119 45.276 45.100 0.094 0.000 0.626 28 G HN 0.575 nan 8.290 nan 0.000 0.509 29 Q N 0.988 120.846 119.800 0.097 0.000 2.295 29 Q HA 0.511 4.851 4.340 0.000 0.000 0.259 29 Q C 0.420 176.456 176.000 0.059 0.000 0.976 29 Q CA -0.455 55.393 55.803 0.075 0.000 0.923 29 Q CB 2.167 30.952 28.738 0.078 0.000 1.185 29 Q HN 0.222 nan 8.270 nan 0.000 0.410 30 V N 3.970 123.911 119.914 0.045 0.000 2.655 30 V HA 0.135 4.255 4.120 0.000 0.000 0.300 30 V C 0.335 176.449 176.094 0.033 0.000 1.044 30 V CA -0.091 62.231 62.300 0.037 0.000 1.095 30 V CB 0.445 32.286 31.823 0.029 0.000 0.952 30 V HN 0.575 nan 8.190 nan 0.000 0.485 31 V N 2.798 122.731 119.914 0.032 0.000 3.078 31 V HA 0.690 4.810 4.120 0.000 0.000 0.311 31 V C -0.405 175.706 176.094 0.028 0.000 1.138 31 V CA -1.362 60.955 62.300 0.029 0.000 1.007 31 V CB 2.021 33.863 31.823 0.031 0.000 1.045 31 V HN 0.767 nan 8.190 nan 0.000 0.432 32 R N 1.209 121.724 120.500 0.025 0.000 2.553 32 R HA 0.810 5.150 4.340 0.000 0.000 0.263 32 R C 0.272 176.592 176.300 0.034 0.000 1.066 32 R CA -0.134 55.980 56.100 0.024 0.000 1.135 32 R CB 1.370 31.679 30.300 0.015 0.000 1.148 32 R HN 1.086 nan 8.270 nan 0.000 0.558 33 A N 0.253 123.093 122.820 0.035 0.000 2.466 33 A HA 0.403 4.723 4.320 0.000 0.000 0.238 33 A C 1.228 178.838 177.584 0.043 0.000 1.074 33 A CA 0.767 52.835 52.037 0.052 0.000 0.774 33 A CB -0.384 18.643 19.000 0.045 0.000 1.015 33 A HN 0.885 nan 8.150 nan 0.000 0.498 34 G N 1.093 109.940 108.800 0.077 0.000 2.320 34 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 34 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 34 G C 0.341 175.257 174.900 0.027 0.000 1.033 34 G CA 0.189 45.290 45.100 0.001 0.000 0.620 34 G HN 0.891 nan 8.290 nan 0.000 0.517 35 N N 2.792 121.524 118.700 0.053 0.000 2.394 35 N HA 0.146 4.886 4.740 0.000 0.000 0.277 35 N C 1.163 176.730 175.510 0.095 0.000 1.346 35 N CA 0.857 53.934 53.050 0.046 0.000 0.910 35 N CB 0.271 38.778 38.487 0.033 0.000 1.201 35 N HN 0.793 nan 8.380 nan 0.000 0.488 36 I N 0.647 121.266 120.570 0.081 0.000 2.618 36 I HA -0.030 4.140 4.170 0.000 0.000 0.284 36 I C 0.850 176.995 176.117 0.047 0.000 1.146 36 I CA 0.229 61.609 61.300 0.133 0.000 1.425 36 I CB 0.110 38.167 38.000 0.095 0.000 1.383 36 I HN 0.404 nan 8.210 nan 0.000 0.562 37 L N 5.653 126.889 121.223 0.022 0.000 2.253 37 L HA 0.265 4.605 4.340 0.000 0.000 0.205 37 L C 0.377 177.182 176.870 -0.109 0.000 1.078 37 L CA 0.586 55.389 54.840 -0.062 0.000 0.805 37 L CB 0.070 42.069 42.059 -0.100 0.000 0.963 37 L HN 0.526 nan 8.230 nan 0.000 0.459 38 V N 0.283 120.147 119.914 -0.084 0.000 2.851 38 V HA 0.390 4.510 4.120 0.000 0.000 0.307 38 V C -0.784 175.309 176.094 -0.002 0.000 1.129 38 V CA -0.810 61.434 62.300 -0.094 0.000 0.932 38 V CB 2.460 34.161 31.823 -0.204 0.000 1.024 38 V HN 0.070 nan 8.190 nan 0.000 0.426 39 R N 4.287 124.797 120.500 0.016 0.000 2.215 39 R HA 0.496 4.836 4.340 0.000 0.000 0.337 39 R C -0.423 175.935 176.300 0.096 0.000 1.010 39 R CA -0.277 55.859 56.100 0.060 0.000 0.871 39 R CB 1.485 31.811 30.300 0.043 0.000 1.134 39 R HN 0.916 nan 8.270 nan 0.000 0.477 40 Q N 1.090 120.975 119.800 0.141 0.000 2.413 40 Q HA 0.496 4.836 4.340 0.000 0.000 0.276 40 Q C 0.102 176.221 176.000 0.198 0.000 1.099 40 Q CA -1.098 54.804 55.803 0.164 0.000 0.814 40 Q CB 1.696 30.540 28.738 0.176 0.000 1.379 40 Q HN 0.068 nan 8.270 nan 0.000 0.436 41 R N 1.094 121.683 120.500 0.148 0.000 2.075 41 R HA 0.009 4.349 4.340 0.000 0.000 0.230 41 R C 1.270 177.711 176.300 0.235 0.000 1.140 41 R CA 2.143 58.336 56.100 0.154 0.000 0.928 41 R CB -0.876 29.475 30.300 0.085 0.000 0.834 41 R HN 0.783 nan 8.270 nan 0.000 0.429 42 G N -2.133 106.675 108.800 0.014 0.000 3.414 42 G HA2 0.120 4.080 3.960 0.000 0.000 0.189 42 G HA3 0.120 4.080 3.960 0.000 0.000 0.189 42 G C -0.319 174.034 174.900 -0.912 0.000 1.329 42 G CA 0.190 45.055 45.100 -0.391 0.000 0.851 42 G HN 0.218 nan 8.290 nan 0.000 0.671 43 T N 0.387 114.467 114.554 -0.790 0.000 3.258 43 T HA 0.222 4.572 4.350 0.000 0.000 0.259 43 T C 1.762 176.275 174.700 -0.311 0.000 0.963 43 T CA -0.177 61.566 62.100 -0.595 0.000 0.919 43 T CB -0.524 68.015 68.868 -0.547 0.000 1.110 43 T HN 0.366 nan 8.240 nan 0.000 0.550 44 R N 0.173 120.545 120.500 -0.214 0.000 2.204 44 R HA -0.082 4.258 4.340 0.000 0.000 0.253 44 R C -0.415 175.638 176.300 -0.412 0.000 1.172 44 R CA 1.217 57.181 56.100 -0.227 0.000 0.994 44 R CB -0.124 30.140 30.300 -0.059 0.000 0.874 44 R HN 0.401 nan 8.270 nan 0.000 0.462 45 F N 0.256 120.109 119.950 -0.161 0.000 2.579 45 F HA 0.322 4.849 4.527 -0.000 0.000 0.325 45 F C -0.194 175.420 175.800 -0.311 0.000 1.162 45 F CA -1.020 56.867 58.000 -0.189 0.000 0.946 45 F CB 1.575 40.496 39.000 -0.131 0.000 1.211 45 F HN -0.368 nan 8.300 nan 0.000 0.447 46 K N 4.647 124.846 120.400 -0.334 0.000 2.295 46 K HA 0.267 4.587 4.320 0.000 0.000 0.270 46 K C -2.467 173.821 176.600 -0.521 0.000 1.011 46 K CA -1.537 54.411 56.287 -0.566 0.000 0.953 46 K CB 0.510 32.350 32.500 -1.100 0.000 0.956 46 K HN 0.220 nan 8.250 nan 0.000 0.477 47 P HA 0.041 nan 4.420 nan 0.000 0.276 47 P C -0.471 176.700 177.300 -0.214 0.000 1.235 47 P CA -0.099 62.831 63.100 -0.283 0.000 0.772 47 P CB 1.418 32.981 31.700 -0.227 0.000 0.871 48 G N 3.456 112.126 108.800 -0.216 0.000 3.099 48 G HA2 0.281 4.241 3.960 0.000 0.000 0.151 48 G HA3 0.281 4.241 3.960 0.000 0.000 0.151 48 G C -0.594 174.370 174.900 0.107 0.000 1.265 48 G CA -0.733 44.304 45.100 -0.104 0.000 0.981 48 G HN 0.353 nan 8.290 nan 0.000 0.601 49 K N 1.628 122.263 120.400 0.390 0.000 2.436 49 K HA 0.070 4.390 4.320 0.000 0.000 0.282 49 K C -0.368 176.305 176.600 0.121 0.000 1.044 49 K CA 0.200 56.613 56.287 0.210 0.000 1.028 49 K CB 0.148 32.730 32.500 0.136 0.000 0.919 49 K HN 0.439 nan 8.250 nan 0.000 0.474 50 N N 0.438 119.170 118.700 0.054 0.000 2.738 50 N HA -0.166 4.574 4.740 0.000 0.000 0.249 50 N C -1.433 174.072 175.510 -0.009 0.000 1.047 50 N CA 0.710 53.775 53.050 0.026 0.000 0.707 50 N CB -1.098 37.410 38.487 0.035 0.000 0.937 50 N HN 0.206 nan 8.380 nan 0.000 0.545 51 V N -1.096 118.777 119.914 -0.069 0.000 2.752 51 V HA 0.817 4.937 4.120 0.000 0.000 0.302 51 V C 0.567 176.474 176.094 -0.312 0.000 1.133 51 V CA -0.587 61.600 62.300 -0.188 0.000 0.919 51 V CB 2.292 34.006 31.823 -0.183 0.000 1.026 51 V HN 0.354 nan 8.190 nan 0.000 0.429 52 G N 3.921 112.341 108.800 -0.634 0.000 2.533 52 G HA2 0.883 4.843 3.960 0.000 0.000 0.304 52 G HA3 0.883 4.843 3.960 0.000 0.000 0.304 52 G C -0.920 173.291 174.900 -1.149 0.000 1.263 52 G CA -0.869 43.800 45.100 -0.718 0.000 0.964 52 G HN 0.823 nan 8.290 nan 0.000 0.479 53 M N 0.487 119.783 119.600 -0.506 0.000 2.644 53 M HA 0.869 5.349 4.480 0.000 0.000 0.304 53 M C -0.006 176.345 176.300 0.085 0.000 1.215 53 M CA -0.894 54.283 55.300 -0.204 0.000 0.871 53 M CB 2.279 34.844 32.600 -0.057 0.000 1.740 53 M HN 0.700 nan 8.290 nan 0.000 0.464 54 G N 0.327 109.255 108.800 0.214 0.000 3.013 54 G HA2 0.518 4.478 3.960 0.000 0.000 0.278 54 G HA3 0.518 4.478 3.960 0.000 0.000 0.278 54 G C 0.017 174.926 174.900 0.015 0.000 1.353 54 G CA -1.037 44.155 45.100 0.153 0.000 1.043 54 G HN 0.917 nan 8.290 nan 0.000 0.523 55 R N -0.153 120.323 120.500 -0.039 0.000 2.301 55 R HA -0.244 4.096 4.340 0.000 0.000 0.250 55 R C 1.361 177.468 176.300 -0.321 0.000 1.102 55 R CA 2.330 58.342 56.100 -0.145 0.000 0.933 55 R CB -0.368 29.870 30.300 -0.103 0.000 0.955 55 R HN 0.673 nan 8.270 nan 0.000 0.439 56 D N -0.427 119.838 120.400 -0.224 0.000 2.538 56 D HA -0.031 4.609 4.640 0.000 0.000 0.234 56 D C -0.143 176.074 176.300 -0.139 0.000 1.191 56 D CA -0.226 53.605 54.000 -0.281 0.000 0.828 56 D CB -0.347 40.397 40.800 -0.095 0.000 0.981 56 D HN 0.269 nan 8.370 nan 0.000 0.490 57 F N -1.216 118.748 119.950 0.024 0.000 2.890 57 F HA -0.255 4.272 4.527 0.000 0.000 0.346 57 F C 0.572 176.381 175.800 0.016 0.000 0.660 57 F CA 0.603 58.608 58.000 0.009 0.000 1.091 57 F CB -2.843 36.160 39.000 0.006 0.000 1.535 57 F HN -0.008 nan 8.300 nan 0.000 0.314 58 T N 3.427 118.091 114.554 0.184 0.000 2.793 58 T HA 0.403 4.753 4.350 0.000 0.000 0.289 58 T C 0.611 175.403 174.700 0.154 0.000 0.956 58 T CA -0.108 62.088 62.100 0.161 0.000 1.177 58 T CB 0.219 69.181 68.868 0.156 0.000 0.897 58 T HN 0.107 nan 8.240 nan 0.000 0.533 59 L N 5.595 126.846 121.223 0.046 0.000 2.312 59 L HA 0.667 5.007 4.340 0.000 0.000 0.281 59 L C -0.179 176.668 176.870 -0.039 0.000 1.070 59 L CA -0.784 53.981 54.840 -0.126 0.000 0.805 59 L CB 0.361 42.325 42.059 -0.158 0.000 1.174 59 L HN 0.615 nan 8.230 nan 0.000 0.434 60 F N 0.609 120.535 119.950 -0.039 0.000 2.601 60 F HA 0.861 5.388 4.527 0.000 0.000 0.309 60 F C -0.101 175.681 175.800 -0.030 0.000 1.089 60 F CA -1.474 56.504 58.000 -0.037 0.000 0.940 60 F CB 0.848 39.833 39.000 -0.025 0.000 1.273 60 F HN 0.481 nan 8.300 nan 0.000 0.450 61 A N 2.250 125.175 122.820 0.176 0.000 2.466 61 A HA 0.500 4.820 4.320 0.000 0.000 0.238 61 A C 0.315 178.015 177.584 0.193 0.000 1.074 61 A CA -0.346 51.755 52.037 0.107 0.000 0.774 61 A CB 0.173 19.221 19.000 0.080 0.000 1.015 61 A HN 0.995 nan 8.150 nan 0.000 0.498 62 L N 1.512 122.799 121.223 0.107 0.000 2.731 62 L HA 0.217 4.557 4.340 0.000 0.000 0.240 62 L C 0.320 177.238 176.870 0.081 0.000 1.120 62 L CA 0.164 55.076 54.840 0.121 0.000 0.913 62 L CB -0.188 41.916 42.059 0.075 0.000 1.213 62 L HN 0.707 nan 8.230 nan 0.000 0.515 63 V N -5.135 114.816 119.914 0.062 0.000 3.076 63 V HA 0.565 4.685 4.120 0.000 0.000 0.311 63 V C -1.653 174.465 176.094 0.040 0.000 1.346 63 V CA -1.006 61.321 62.300 0.045 0.000 1.056 63 V CB 2.001 33.844 31.823 0.034 0.000 1.093 63 V HN -0.158 nan 8.190 nan 0.000 0.468 64 D N 0.376 120.795 120.400 0.030 0.000 2.233 64 D HA 0.812 5.452 4.640 0.000 0.000 0.240 64 D C 0.276 176.591 176.300 0.025 0.000 1.074 64 D CA 1.173 55.189 54.000 0.027 0.000 0.838 64 D CB 1.330 42.143 40.800 0.021 0.000 1.124 64 D HN 1.283 nan 8.370 nan 0.000 0.475 65 G N -0.112 108.705 108.800 0.027 0.000 2.325 65 G HA2 0.326 4.286 3.960 0.000 0.000 0.295 65 G HA3 0.326 4.286 3.960 0.000 0.000 0.295 65 G C -1.481 173.439 174.900 0.032 0.000 1.274 65 G CA -0.727 44.389 45.100 0.026 0.000 0.857 65 G HN 0.362 nan 8.290 nan 0.000 0.499 66 V N 0.048 119.981 119.914 0.033 0.000 2.644 66 V HA 0.557 4.677 4.120 0.000 0.000 0.295 66 V C 0.547 176.676 176.094 0.059 0.000 1.053 66 V CA -0.653 61.675 62.300 0.046 0.000 0.987 66 V CB 1.486 33.334 31.823 0.042 0.000 1.006 66 V HN 0.647 nan 8.190 nan 0.000 0.472 67 V N 4.060 124.028 119.914 0.088 0.000 2.465 67 V HA 0.413 4.533 4.120 0.000 0.000 0.279 67 V C 0.071 176.275 176.094 0.183 0.000 1.045 67 V CA -0.413 61.960 62.300 0.123 0.000 0.938 67 V CB 1.069 32.986 31.823 0.156 0.000 0.986 67 V HN 1.086 nan 8.190 nan 0.000 0.467 68 E N 3.775 124.087 120.200 0.187 0.000 2.256 68 E HA 0.631 4.981 4.350 0.000 0.000 0.268 68 E C -1.659 175.151 176.600 0.349 0.000 0.877 68 E CA -0.723 55.822 56.400 0.242 0.000 0.757 68 E CB 1.830 31.577 29.700 0.078 0.000 1.183 68 E HN 0.330 nan 8.360 nan 0.000 0.418 69 F N 1.248 121.312 119.950 0.190 0.000 2.408 69 F HA 0.466 4.993 4.527 -0.000 0.000 0.325 69 F C 0.271 176.215 175.800 0.240 0.000 1.082 69 F CA -0.377 57.761 58.000 0.228 0.000 1.032 69 F CB 1.996 41.109 39.000 0.188 0.000 1.259 69 F HN 0.553 nan 8.300 nan 0.000 0.503 70 Q N 1.626 121.677 119.800 0.418 0.000 2.403 70 Q HA 0.225 4.565 4.340 0.000 0.000 0.267 70 Q C -2.284 173.863 176.000 0.244 0.000 0.991 70 Q CA -0.736 55.244 55.803 0.295 0.000 0.906 70 Q CB 2.311 31.221 28.738 0.287 0.000 1.422 70 Q HN 0.733 nan 8.270 nan 0.000 0.400 71 D N 1.131 121.632 120.400 0.168 0.000 2.175 71 D HA 0.379 5.019 4.640 0.000 0.000 0.248 71 D C -0.048 176.295 176.300 0.072 0.000 1.047 71 D CA -0.234 53.841 54.000 0.125 0.000 0.883 71 D CB 0.900 41.755 40.800 0.092 0.000 1.180 71 D HN 0.378 nan 8.370 nan 0.000 0.438 72 R N 2.589 123.130 120.500 0.069 0.000 2.592 72 R HA 0.273 4.613 4.340 0.000 0.000 0.439 72 R C 1.114 177.433 176.300 0.032 0.000 0.995 72 R CA 0.104 56.217 56.100 0.022 0.000 1.141 72 R CB 0.376 30.659 30.300 -0.027 0.000 1.495 72 R HN 0.758 nan 8.270 nan 0.000 0.579 73 G N 2.567 111.386 108.800 0.032 0.000 2.698 73 G HA2 -0.451 3.509 3.960 0.000 0.000 0.346 73 G HA3 -0.451 3.509 3.960 0.000 0.000 0.346 73 G C 1.106 176.016 174.900 0.016 0.000 1.287 73 G CA 0.893 46.003 45.100 0.016 0.000 0.990 73 G HN 0.281 nan 8.290 nan 0.000 0.545 74 R N 0.067 120.572 120.500 0.009 0.000 2.204 74 R HA -0.097 4.243 4.340 0.000 0.000 0.253 74 R C 2.716 179.028 176.300 0.020 0.000 1.172 74 R CA 1.778 57.882 56.100 0.007 0.000 0.994 74 R CB -0.991 29.312 30.300 0.004 0.000 0.874 74 R HN 0.604 nan 8.270 nan 0.000 0.462 75 L N -1.099 120.149 121.223 0.041 0.000 2.127 75 L HA 0.080 4.420 4.340 0.000 0.000 0.203 75 L C 1.316 178.279 176.870 0.155 0.000 1.080 75 L CA 0.929 55.823 54.840 0.091 0.000 0.768 75 L CB -0.241 41.864 42.059 0.077 0.000 0.924 75 L HN 0.423 nan 8.230 nan 0.000 0.444 76 G N -0.329 108.557 108.800 0.143 0.000 2.331 76 G HA2 -0.037 3.923 3.960 0.000 0.000 0.402 76 G HA3 -0.037 3.923 3.960 0.000 0.000 0.402 76 G C -1.191 173.824 174.900 0.192 0.000 1.275 76 G CA -0.975 44.187 45.100 0.102 0.000 1.003 76 G HN 0.036 nan 8.290 nan 0.000 0.500 77 R N -0.319 120.215 120.500 0.056 0.000 2.338 77 R HA 0.626 4.966 4.340 0.000 0.000 0.317 77 R C -1.179 175.218 176.300 0.161 0.000 0.968 77 R CA -0.506 55.674 56.100 0.133 0.000 0.849 77 R CB 1.259 31.517 30.300 -0.071 0.000 1.128 77 R HN 0.449 nan 8.270 nan 0.000 0.448 78 Y N 0.626 120.906 120.300 -0.034 0.000 2.549 78 Y HA 0.544 5.094 4.550 0.000 0.000 0.339 78 Y C 0.005 175.677 175.900 -0.379 0.000 1.053 78 Y CA -1.065 56.899 58.100 -0.227 0.000 1.105 78 Y CB 1.923 40.161 38.460 -0.369 0.000 1.258 78 Y HN 0.159 nan 8.280 nan 0.000 0.478 79 V N 2.697 122.333 119.914 -0.464 0.000 2.686 79 V HA 0.503 4.623 4.120 0.000 0.000 0.306 79 V C -0.770 175.080 176.094 -0.406 0.000 1.065 79 V CA -0.831 61.122 62.300 -0.577 0.000 0.894 79 V CB 1.705 33.048 31.823 -0.800 0.000 1.004 79 V HN 0.975 nan 8.190 nan 0.000 0.424 80 H N 1.981 120.954 119.070 -0.161 0.000 2.960 80 H HA 0.809 5.365 4.556 0.000 0.000 0.323 80 H C -1.709 173.589 175.328 -0.050 0.000 1.326 80 H CA -1.170 54.831 56.048 -0.080 0.000 1.124 80 H CB 2.265 32.013 29.762 -0.024 0.000 1.853 80 H HN 0.340 nan 8.280 nan 0.000 0.536 81 V N 1.838 121.821 119.914 0.114 0.000 2.448 81 V HA 0.300 4.420 4.120 0.000 0.000 0.295 81 V C 0.084 176.191 176.094 0.021 0.000 1.025 81 V CA -0.915 61.416 62.300 0.051 0.000 0.859 81 V CB 1.294 33.141 31.823 0.040 0.000 0.988 81 V HN 0.722 nan 8.190 nan 0.000 0.431 82 R N 5.864 126.365 120.500 0.002 0.000 2.255 82 R HA 0.579 4.919 4.340 0.000 0.000 0.326 82 R C -2.633 173.668 176.300 0.002 0.000 0.986 82 R CA -1.555 54.536 56.100 -0.016 0.000 0.847 82 R CB 1.556 31.835 30.300 -0.035 0.000 1.111 82 R HN 0.423 nan 8.270 nan 0.000 0.452 83 P HA 0.048 nan 4.420 nan 0.000 0.310 83 P C -0.474 176.829 177.300 0.006 0.000 1.309 83 P CA -0.147 62.958 63.100 0.008 0.000 0.753 83 P CB 0.435 32.139 31.700 0.008 0.000 1.491 84 L N -4.422 116.805 121.223 0.007 0.000 2.693 84 L HA 0.907 5.247 4.340 0.000 0.000 0.252 84 L C -0.639 176.234 176.870 0.005 0.000 1.063 84 L CA -1.453 53.391 54.840 0.006 0.000 1.056 84 L CB -0.499 41.565 42.059 0.009 0.000 1.592 84 L HN 0.554 nan 8.230 nan 0.000 0.368 85 A N 0.000 122.823 122.820 0.006 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.040 52.037 0.005 0.000 0.836 85 A CB 0.000 19.002 19.000 0.003 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486