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 3hi2_1_D DATA FIRST_RESID 2 DATA SEQUENCE EKRTPHTRLS QVKKLVNAGQ VRTTRSALLN ADELGLDFDG MCNVIIGLSE DATA SEQUENCE SDFYKSMTTX XXHTIWQDVY RPRLVTGQVY LKITVIHDVL IVSF 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.691 176.600 0.151 0.000 1.382 2 E CA 0.000 56.510 56.400 0.184 0.000 0.976 2 E CB 0.000 29.718 29.700 0.029 0.000 0.812 3 K N -0.720 119.725 120.400 0.075 0.000 2.477 3 K HA 0.926 5.247 4.320 0.001 0.000 0.255 3 K C 0.694 177.295 176.600 0.001 0.000 0.952 3 K CA 0.004 56.269 56.287 -0.038 0.000 0.826 3 K CB 1.740 34.093 32.500 -0.245 0.000 1.331 3 K HN 1.284 nan 8.250 nan 0.000 0.437 4 R N -0.185 120.324 120.500 0.016 0.000 2.427 4 R HA 0.233 4.574 4.340 0.001 0.000 0.262 4 R C 0.714 177.143 176.300 0.216 0.000 0.943 4 R CA 0.714 56.870 56.100 0.094 0.000 1.081 4 R CB -0.415 29.901 30.300 0.027 0.000 1.166 4 R HN 0.795 nan 8.270 nan 0.000 0.534 5 T N -1.860 112.742 114.554 0.080 0.000 2.893 5 T HA 0.664 5.014 4.350 0.001 0.000 0.291 5 T C -3.198 171.318 174.700 -0.306 0.000 1.028 5 T CA -2.554 59.466 62.100 -0.133 0.000 0.995 5 T CB 2.580 71.353 68.868 -0.159 0.000 1.051 5 T HN 0.007 nan 8.240 nan 0.000 0.470 6 P HA 0.201 nan 4.420 nan 0.000 0.269 6 P C 0.344 177.500 177.300 -0.240 0.000 1.209 6 P CA -0.114 62.636 63.100 -0.583 0.000 0.776 6 P CB 0.464 31.763 31.700 -0.669 0.000 0.876 7 H N 1.180 120.137 119.070 -0.188 0.000 2.357 7 H HA 0.004 4.560 4.556 0.001 0.000 0.301 7 H C -0.083 175.186 175.328 -0.097 0.000 1.082 7 H CA 1.532 57.471 56.048 -0.181 0.000 1.342 7 H CB 0.136 29.834 29.762 -0.108 0.000 1.389 7 H HN 0.268 nan 8.280 nan 0.000 0.511 8 T N 2.100 116.659 114.554 0.008 0.000 2.797 8 T HA 0.366 4.717 4.350 0.001 0.000 0.279 8 T C -0.350 174.324 174.700 -0.043 0.000 0.991 8 T CA -0.819 61.267 62.100 -0.022 0.000 0.979 8 T CB 1.567 70.492 68.868 0.095 0.000 0.943 8 T HN 0.264 nan 8.240 nan 0.000 0.444 9 R N 1.854 122.310 120.500 -0.074 0.000 2.585 9 R HA 0.058 4.399 4.340 0.001 0.000 0.275 9 R C 1.212 177.495 176.300 -0.028 0.000 1.018 9 R CA -0.539 55.521 56.100 -0.067 0.000 1.072 9 R CB 0.259 30.520 30.300 -0.066 0.000 0.953 9 R HN 0.420 nan 8.270 nan 0.000 0.419 10 L N 2.863 124.073 121.223 -0.022 0.000 2.083 10 L HA -0.194 4.147 4.340 0.001 0.000 0.209 10 L C 1.764 178.617 176.870 -0.029 0.000 1.083 10 L CA 1.881 56.713 54.840 -0.014 0.000 0.752 10 L CB -0.502 41.556 42.059 -0.001 0.000 0.899 10 L HN 0.671 nan 8.230 nan 0.000 0.433 11 S N -0.713 114.971 115.700 -0.026 0.000 2.372 11 S HA -0.336 4.134 4.470 0.001 0.000 0.227 11 S C 1.906 176.496 174.600 -0.017 0.000 1.044 11 S CA 1.747 59.934 58.200 -0.022 0.000 1.050 11 S CB -0.457 62.730 63.200 -0.022 0.000 0.901 11 S HN 0.533 nan 8.310 nan 0.000 0.447 12 Q N 0.835 120.626 119.800 -0.015 0.000 2.083 12 Q HA 0.010 4.351 4.340 0.001 0.000 0.198 12 Q C 2.118 178.120 176.000 0.003 0.000 0.969 12 Q CA 1.139 56.939 55.803 -0.005 0.000 0.838 12 Q CB -0.510 28.225 28.738 -0.006 0.000 0.900 12 Q HN 0.389 nan 8.270 nan 0.000 0.436 13 V N 0.892 120.807 119.914 0.001 0.000 2.287 13 V HA -0.321 3.800 4.120 0.001 0.000 0.248 13 V C 2.097 178.182 176.094 -0.015 0.000 1.053 13 V CA 2.241 64.541 62.300 -0.001 0.000 1.027 13 V CB -0.523 31.288 31.823 -0.019 0.000 0.646 13 V HN 0.370 nan 8.190 nan 0.000 0.447 14 K N -0.168 120.215 120.400 -0.028 0.000 2.057 14 K HA -0.186 4.134 4.320 0.001 0.000 0.207 14 K C 2.291 178.886 176.600 -0.008 0.000 1.049 14 K CA 1.334 57.606 56.287 -0.026 0.000 0.931 14 K CB -0.261 32.220 32.500 -0.032 0.000 0.714 14 K HN 0.386 nan 8.250 nan 0.000 0.440 15 K N 0.955 121.353 120.400 -0.003 0.000 2.044 15 K HA -0.159 4.161 4.320 0.001 0.000 0.210 15 K C 2.147 178.757 176.600 0.016 0.000 1.049 15 K CA 1.383 57.673 56.287 0.006 0.000 0.927 15 K CB -0.198 32.305 32.500 0.006 0.000 0.713 15 K HN 0.096 nan 8.250 nan 0.000 0.443 16 L N 0.267 121.502 121.223 0.019 0.000 2.056 16 L HA -0.181 4.159 4.340 0.001 0.000 0.207 16 L C 2.337 179.229 176.870 0.037 0.000 1.078 16 L CA 0.750 55.609 54.840 0.033 0.000 0.749 16 L CB -0.372 41.711 42.059 0.040 0.000 0.901 16 L HN -0.001 nan 8.230 nan 0.000 0.433 17 V N 0.094 120.022 119.914 0.023 0.000 2.261 17 V HA -0.282 3.839 4.120 0.001 0.000 0.246 17 V C 2.144 178.260 176.094 0.036 0.000 1.047 17 V CA 1.906 64.221 62.300 0.024 0.000 1.015 17 V CB -0.664 31.155 31.823 -0.007 0.000 0.642 17 V HN 0.495 nan 8.190 nan 0.000 0.446 18 N N 0.422 119.136 118.700 0.023 0.000 2.364 18 N HA -0.073 4.668 4.740 0.001 0.000 0.183 18 N C 1.585 177.113 175.510 0.031 0.000 1.022 18 N CA 1.401 54.466 53.050 0.024 0.000 0.883 18 N CB -0.306 38.190 38.487 0.014 0.000 0.965 18 N HN 0.527 nan 8.380 nan 0.000 0.438 19 A N -0.195 122.645 122.820 0.034 0.000 2.238 19 A HA 0.374 4.695 4.320 0.001 0.000 0.208 19 A C 1.559 179.172 177.584 0.048 0.000 1.177 19 A CA 0.799 52.858 52.037 0.036 0.000 0.804 19 A CB -0.329 18.691 19.000 0.034 0.000 0.823 19 A HN 0.286 nan 8.150 nan 0.000 0.482 20 G N -1.041 107.798 108.800 0.065 0.000 2.148 20 G HA2 -0.289 3.672 3.960 0.001 0.000 0.254 20 G HA3 -0.289 3.672 3.960 0.001 0.000 0.254 20 G C 0.180 175.140 174.900 0.100 0.000 0.981 20 G CA 0.459 45.613 45.100 0.091 0.000 0.670 20 G HN 0.612 nan 8.290 nan 0.000 0.528 21 Q N 0.153 120.005 119.800 0.086 0.000 3.207 21 Q HA 0.520 4.860 4.340 0.001 0.000 0.335 21 Q C -0.245 175.819 176.000 0.106 0.000 1.374 21 Q CA -0.153 55.703 55.803 0.088 0.000 1.023 21 Q CB 1.122 29.901 28.738 0.069 0.000 1.576 21 Q HN 0.285 nan 8.270 nan 0.000 0.515 22 V N 1.039 121.048 119.914 0.158 0.000 2.789 22 V HA 0.586 4.706 4.120 0.001 0.000 0.311 22 V C -0.279 175.997 176.094 0.304 0.000 1.073 22 V CA -0.918 61.488 62.300 0.176 0.000 0.921 22 V CB 2.235 34.125 31.823 0.112 0.000 1.009 22 V HN 0.441 nan 8.190 nan 0.000 0.426 23 R N 1.182 121.823 120.500 0.235 0.000 2.836 23 R HA 0.784 5.124 4.340 0.001 0.000 0.269 23 R C -0.920 175.511 176.300 0.218 0.000 1.010 23 R CA -0.677 55.593 56.100 0.283 0.000 0.930 23 R CB 2.208 32.610 30.300 0.169 0.000 1.218 23 R HN 0.718 nan 8.270 nan 0.000 0.473 24 T N 0.035 114.743 114.554 0.257 0.000 2.903 24 T HA 0.376 4.726 4.350 0.001 0.000 0.299 24 T C -0.499 174.281 174.700 0.133 0.000 1.093 24 T CA -0.410 61.784 62.100 0.156 0.000 1.002 24 T CB 1.434 70.373 68.868 0.117 0.000 1.127 24 T HN 0.680 nan 8.240 nan 0.000 0.488 25 T N 1.060 115.674 114.554 0.100 0.000 2.868 25 T HA 0.315 4.665 4.350 0.001 0.000 0.292 25 T C 1.373 176.116 174.700 0.071 0.000 1.028 25 T CA -0.493 61.654 62.100 0.079 0.000 1.059 25 T CB 0.833 69.743 68.868 0.070 0.000 0.991 25 T HN 0.708 nan 8.240 nan 0.000 0.531 26 R N 0.723 121.256 120.500 0.055 0.000 2.081 26 R HA -0.127 4.213 4.340 0.001 0.000 0.235 26 R C 2.651 178.972 176.300 0.036 0.000 1.131 26 R CA 1.995 58.121 56.100 0.043 0.000 0.960 26 R CB -0.675 29.644 30.300 0.032 0.000 0.856 26 R HN 0.877 nan 8.270 nan 0.000 0.436 27 S N 0.126 115.850 115.700 0.040 0.000 2.382 27 S HA -0.106 4.364 4.470 0.001 0.000 0.228 27 S C 2.167 176.795 174.600 0.048 0.000 1.027 27 S CA 0.931 59.156 58.200 0.040 0.000 0.991 27 S CB -0.353 62.873 63.200 0.043 0.000 0.823 27 S HN 0.459 nan 8.310 nan 0.000 0.469 28 A N 1.681 124.539 122.820 0.062 0.000 1.930 28 A HA 0.105 4.425 4.320 0.001 0.000 0.217 28 A C 2.175 179.738 177.584 -0.036 0.000 1.175 28 A CA 1.341 53.423 52.037 0.075 0.000 0.627 28 A CB -0.769 18.305 19.000 0.124 0.000 0.815 28 A HN 0.443 nan 8.150 nan 0.000 0.443 29 L N -0.207 121.004 121.223 -0.021 0.000 2.017 29 L HA -0.100 4.241 4.340 0.001 0.000 0.208 29 L C 2.302 179.141 176.870 -0.052 0.000 1.073 29 L CA 1.655 56.468 54.840 -0.045 0.000 0.745 29 L CB -0.524 41.550 42.059 0.025 0.000 0.894 29 L HN 0.409 nan 8.230 nan 0.000 0.432 30 L N -0.608 120.605 121.223 -0.016 0.000 2.083 30 L HA -0.207 4.133 4.340 0.001 0.000 0.209 30 L C 2.275 179.139 176.870 -0.012 0.000 1.083 30 L CA 1.033 55.868 54.840 -0.009 0.000 0.752 30 L CB -0.729 41.335 42.059 0.007 0.000 0.899 30 L HN 0.365 nan 8.230 nan 0.000 0.433 31 N N 0.378 119.079 118.700 0.001 0.000 2.120 31 N HA -0.144 4.597 4.740 0.001 0.000 0.188 31 N C 1.889 177.393 175.510 -0.011 0.000 1.024 31 N CA 1.546 54.618 53.050 0.036 0.000 0.852 31 N CB -0.377 38.180 38.487 0.117 0.000 1.003 31 N HN 0.298 nan 8.380 nan 0.000 0.424 32 A N 0.824 123.531 122.820 -0.187 0.000 1.902 32 A HA -0.189 4.132 4.320 0.001 0.000 0.217 32 A C 2.025 179.512 177.584 -0.162 0.000 1.181 32 A CA 1.937 53.748 52.037 -0.376 0.000 0.623 32 A CB -0.856 17.700 19.000 -0.740 0.000 0.818 32 A HN 0.353 nan 8.150 nan 0.000 0.443 33 D N -0.645 119.693 120.400 -0.105 0.000 2.149 33 D HA -0.180 4.460 4.640 0.001 0.000 0.198 33 D C 1.817 178.105 176.300 -0.021 0.000 0.990 33 D CA 1.394 55.364 54.000 -0.050 0.000 0.839 33 D CB -0.042 40.740 40.800 -0.030 0.000 0.948 33 D HN 0.359 nan 8.370 nan 0.000 0.460 34 E N -0.262 119.934 120.200 -0.008 0.000 2.171 34 E HA -0.139 4.211 4.350 0.001 0.000 0.197 34 E C 1.794 178.407 176.600 0.022 0.000 0.997 34 E CA 0.695 57.104 56.400 0.014 0.000 0.810 34 E CB -0.093 29.625 29.700 0.030 0.000 0.738 34 E HN 0.500 nan 8.360 nan 0.000 0.467 35 L N -0.790 120.448 121.223 0.024 0.000 2.628 35 L HA 0.224 4.564 4.340 0.001 0.000 0.229 35 L C 1.132 178.016 176.870 0.023 0.000 1.137 35 L CA 0.278 55.145 54.840 0.044 0.000 0.909 35 L CB 0.114 42.233 42.059 0.100 0.000 1.137 35 L HN 0.121 nan 8.230 nan 0.000 0.470 36 G N 1.048 109.850 108.800 0.003 0.000 2.147 36 G HA2 -0.260 3.700 3.960 0.001 0.000 0.244 36 G HA3 -0.260 3.700 3.960 0.001 0.000 0.244 36 G C -0.097 174.796 174.900 -0.013 0.000 1.005 36 G CA -0.169 44.930 45.100 -0.001 0.000 0.713 36 G HN 0.254 nan 8.290 nan 0.000 0.515 37 L N 1.496 122.694 121.223 -0.042 0.000 2.325 37 L HA 0.476 4.816 4.340 0.001 0.000 0.281 37 L C 0.333 177.151 176.870 -0.086 0.000 1.004 37 L CA -1.207 53.591 54.840 -0.070 0.000 0.823 37 L CB 1.302 43.288 42.059 -0.122 0.000 1.236 37 L HN 0.332 nan 8.230 nan 0.000 0.415 38 D N 1.528 121.904 120.400 -0.039 0.000 2.478 38 D HA -0.000 4.640 4.640 0.001 0.000 0.274 38 D C 0.982 177.293 176.300 0.019 0.000 1.234 38 D CA -0.410 53.591 54.000 0.001 0.000 1.069 38 D CB 0.528 41.349 40.800 0.035 0.000 1.113 38 D HN 0.374 nan 8.370 nan 0.000 0.571 39 F N 0.231 120.138 119.950 -0.070 0.000 2.095 39 F HA -0.207 4.320 4.527 0.000 0.000 0.298 39 F C 1.676 177.452 175.800 -0.041 0.000 1.104 39 F CA 1.838 59.801 58.000 -0.061 0.000 1.232 39 F CB -0.013 38.964 39.000 -0.038 0.000 0.987 39 F HN 0.122 nan 8.300 nan 0.000 0.475 40 D N 0.087 120.628 120.400 0.234 0.000 2.144 40 D HA -0.125 4.515 4.640 0.001 0.000 0.199 40 D C 2.451 178.755 176.300 0.007 0.000 0.984 40 D CA 1.412 55.486 54.000 0.124 0.000 0.834 40 D CB -1.050 39.820 40.800 0.117 0.000 0.955 40 D HN 0.452 nan 8.370 nan 0.000 0.465 41 G N 0.472 109.267 108.800 -0.008 0.000 2.422 41 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 41 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 41 G C 1.644 176.511 174.900 -0.054 0.000 1.146 41 G CA 0.614 45.698 45.100 -0.027 0.000 0.769 41 G HN 0.225 nan 8.290 nan 0.000 0.547 42 M N -0.035 119.481 119.600 -0.141 0.000 2.175 42 M HA -0.044 4.436 4.480 0.001 0.000 0.264 42 M C 2.683 178.924 176.300 -0.097 0.000 1.063 42 M CA 0.910 56.128 55.300 -0.136 0.000 1.119 42 M CB -0.478 31.920 32.600 -0.337 0.000 1.377 42 M HN 0.253 nan 8.290 nan 0.000 0.415 43 C N 0.298 119.486 119.300 -0.186 0.000 2.429 43 C HA -0.119 4.341 4.460 0.001 0.000 0.277 43 C C 2.492 177.448 174.990 -0.057 0.000 1.262 43 C CA 1.240 60.177 59.018 -0.135 0.000 1.733 43 C CB -1.439 26.231 27.740 -0.117 0.000 2.010 43 C HN 0.609 nan 8.230 nan 0.000 0.483 44 N N 0.902 119.582 118.700 -0.034 0.000 2.223 44 N HA -0.109 4.632 4.740 0.001 0.000 0.185 44 N C 1.451 176.954 175.510 -0.011 0.000 1.016 44 N CA 1.208 54.249 53.050 -0.014 0.000 0.863 44 N CB -0.158 38.328 38.487 -0.003 0.000 0.983 44 N HN 0.304 nan 8.380 nan 0.000 0.429 45 V N 0.638 120.555 119.914 0.006 0.000 2.343 45 V HA -0.202 3.918 4.120 0.001 0.000 0.247 45 V C 2.145 178.220 176.094 -0.032 0.000 1.051 45 V CA 1.423 63.734 62.300 0.018 0.000 1.036 45 V CB -0.442 31.441 31.823 0.101 0.000 0.654 45 V HN 0.317 nan 8.190 nan 0.000 0.451 46 I N -0.446 120.097 120.570 -0.045 0.000 2.179 46 I HA -0.232 3.939 4.170 0.001 0.000 0.242 46 I C 2.299 178.352 176.117 -0.106 0.000 1.088 46 I CA 1.368 62.604 61.300 -0.106 0.000 1.357 46 I CB -0.398 37.546 38.000 -0.094 0.000 1.051 46 I HN 0.196 nan 8.210 nan 0.000 0.409 47 I N 0.922 121.453 120.570 -0.065 0.000 2.264 47 I HA -0.199 3.971 4.170 0.001 0.000 0.248 47 I C 2.541 178.629 176.117 -0.047 0.000 1.111 47 I CA 1.693 62.963 61.300 -0.050 0.000 1.382 47 I CB -1.950 36.033 38.000 -0.028 0.000 1.060 47 I HN 0.270 nan 8.210 nan 0.000 0.418 48 G N 0.658 109.433 108.800 -0.042 0.000 2.679 48 G HA2 -0.007 3.954 3.960 0.001 0.000 0.212 48 G HA3 -0.007 3.954 3.960 0.001 0.000 0.212 48 G C 0.973 175.848 174.900 -0.041 0.000 1.137 48 G CA -0.249 44.832 45.100 -0.032 0.000 0.787 48 G HN 0.222 nan 8.290 nan 0.000 0.534 49 L N 1.375 122.551 121.223 -0.078 0.000 2.485 49 L HA 0.190 4.530 4.340 0.001 0.000 0.275 49 L C 0.435 177.287 176.870 -0.030 0.000 1.207 49 L CA -0.057 54.731 54.840 -0.087 0.000 0.855 49 L CB 0.916 42.823 42.059 -0.254 0.000 1.114 49 L HN 0.008 nan 8.230 nan 0.000 0.485 50 S N 0.640 116.358 115.700 0.031 0.000 2.704 50 S HA 0.222 4.692 4.470 0.001 0.000 0.305 50 S C 0.751 175.441 174.600 0.150 0.000 1.107 50 S CA -0.817 57.420 58.200 0.063 0.000 0.993 50 S CB 1.785 65.015 63.200 0.050 0.000 1.110 50 S HN 0.597 nan 8.310 nan 0.000 0.534 51 E N 1.071 121.346 120.200 0.126 0.000 2.153 51 E HA -0.133 4.218 4.350 0.001 0.000 0.194 51 E C 1.983 178.693 176.600 0.183 0.000 0.988 51 E CA 1.356 57.850 56.400 0.158 0.000 0.811 51 E CB -0.155 29.585 29.700 0.068 0.000 0.746 51 E HN 0.657 nan 8.360 nan 0.000 0.466 52 S N 1.495 117.271 115.700 0.127 0.000 2.400 52 S HA -0.178 4.292 4.470 0.001 0.000 0.232 52 S C 1.397 176.069 174.600 0.119 0.000 1.025 52 S CA 1.216 59.478 58.200 0.104 0.000 0.993 52 S CB -0.158 63.079 63.200 0.062 0.000 0.808 52 S HN 0.136 nan 8.310 nan 0.000 0.478 53 D N 0.587 121.087 120.400 0.166 0.000 2.348 53 D HA 0.118 4.759 4.640 0.001 0.000 0.216 53 D C 0.221 176.653 176.300 0.220 0.000 0.970 53 D CA 0.192 54.298 54.000 0.177 0.000 0.889 53 D CB -0.344 40.582 40.800 0.210 0.000 0.912 53 D HN 0.493 nan 8.370 nan 0.000 0.524 54 F N 1.219 121.186 119.950 0.029 0.000 2.484 54 F HA 0.034 4.562 4.527 0.001 0.000 0.360 54 F C 0.855 176.581 175.800 -0.123 0.000 1.101 54 F CA -0.437 57.362 58.000 -0.334 0.000 1.251 54 F CB 0.594 39.377 39.000 -0.361 0.000 1.132 54 F HN -0.205 nan 8.300 nan 0.000 0.570 55 Y N 6.016 125.674 120.300 -1.070 0.000 2.447 55 Y HA 0.306 4.857 4.550 0.001 0.000 0.286 55 Y C -0.312 175.012 175.900 -0.959 0.000 1.153 55 Y CA 1.039 58.700 58.100 -0.732 0.000 1.241 55 Y CB -0.001 38.240 38.460 -0.364 0.000 1.284 55 Y HN 0.561 nan 8.280 nan 0.000 0.520 56 K N -0.783 118.807 120.400 -1.351 0.000 2.615 56 K HA 0.474 4.794 4.320 0.001 0.000 0.291 56 K C -1.506 174.852 176.600 -0.404 0.000 1.017 56 K CA -0.814 54.900 56.287 -0.956 0.000 0.882 56 K CB 1.443 33.483 32.500 -0.768 0.000 1.522 56 K HN -0.088 nan 8.250 nan 0.000 0.412 57 S N 1.066 116.784 115.700 0.030 0.000 2.449 57 S HA 0.588 5.059 4.470 0.001 0.000 0.310 57 S C -0.737 174.073 174.600 0.350 0.000 1.096 57 S CA -0.808 57.537 58.200 0.242 0.000 1.095 57 S CB 0.256 63.579 63.200 0.205 0.000 1.007 57 S HN 0.512 nan 8.310 nan 0.000 0.474 58 M N 2.858 122.677 119.600 0.364 0.000 2.528 58 M HA 0.406 4.887 4.480 0.001 0.000 0.321 58 M C -0.383 175.946 176.300 0.048 0.000 1.153 58 M CA -0.669 54.772 55.300 0.235 0.000 0.951 58 M CB 2.290 34.930 32.600 0.067 0.000 1.705 58 M HN 0.524 nan 8.290 nan 0.000 0.451 59 T N 1.607 115.960 114.554 -0.336 0.000 2.847 59 T HA 0.563 4.913 4.350 0.001 0.000 0.291 59 T C -0.421 174.053 174.700 -0.377 0.000 0.998 59 T CA -0.463 61.219 62.100 -0.697 0.000 0.967 59 T CB 0.793 68.741 68.868 -1.534 0.000 0.954 59 T HN 0.883 nan 8.240 nan 0.000 0.441 65 T N 1.816 116.337 114.554 -0.055 0.000 3.051 65 T HA 0.230 4.580 4.350 0.001 0.000 0.255 65 T C 0.516 175.139 174.700 -0.129 0.000 1.085 65 T CA 0.595 62.674 62.100 -0.035 0.000 1.109 65 T CB 0.404 69.289 68.868 0.027 0.000 0.921 65 T HN 0.073 nan 8.240 nan 0.000 0.488 66 I N 1.090 121.506 120.570 -0.257 0.000 2.378 66 I HA 0.378 4.548 4.170 0.001 0.000 0.291 66 I C -1.070 174.811 176.117 -0.393 0.000 0.992 66 I CA -1.524 59.635 61.300 -0.234 0.000 1.154 66 I CB 1.246 39.158 38.000 -0.147 0.000 1.315 66 I HN 0.235 nan 8.210 nan 0.000 0.448 67 W N 4.839 125.978 121.300 -0.268 0.000 2.551 67 W HA 0.506 5.166 4.660 0.001 0.000 0.330 67 W C -0.118 176.331 176.519 -0.117 0.000 1.063 67 W CA -0.447 56.757 57.345 -0.235 0.000 1.222 67 W CB 1.199 30.394 29.460 -0.442 0.000 1.349 67 W HN 0.314 nan 8.180 nan 0.000 0.536 68 Q N 2.405 122.339 119.800 0.222 0.000 2.333 68 Q HA 0.220 4.561 4.340 0.001 0.000 0.268 68 Q C -1.167 174.987 176.000 0.257 0.000 1.007 68 Q CA -0.913 55.004 55.803 0.189 0.000 0.810 68 Q CB 2.121 30.929 28.738 0.117 0.000 1.264 68 Q HN 0.273 nan 8.270 nan 0.000 0.452 69 D N 2.204 122.774 120.400 0.284 0.000 2.295 69 D HA 0.210 4.850 4.640 0.001 0.000 0.248 69 D C -0.595 175.871 176.300 0.275 0.000 1.154 69 D CA -0.155 54.047 54.000 0.336 0.000 0.857 69 D CB 1.680 42.730 40.800 0.418 0.000 1.117 69 D HN 0.132 nan 8.370 nan 0.000 0.468 70 V N 3.862 123.833 119.914 0.095 0.000 2.394 70 V HA 0.286 4.406 4.120 0.001 0.000 0.282 70 V C -0.495 175.519 176.094 -0.133 0.000 1.031 70 V CA -0.555 61.789 62.300 0.074 0.000 0.881 70 V CB 0.279 32.182 31.823 0.134 0.000 0.982 70 V HN 0.385 nan 8.190 nan 0.000 0.451 71 Y N 3.840 124.166 120.300 0.043 0.000 2.509 71 Y HA 0.663 5.214 4.550 0.001 0.000 0.341 71 Y C 0.732 176.482 175.900 -0.250 0.000 1.038 71 Y CA -1.102 56.978 58.100 -0.034 0.000 1.089 71 Y CB 2.011 40.480 38.460 0.015 0.000 1.241 71 Y HN 0.609 nan 8.280 nan 0.000 0.468 72 R N 1.044 121.425 120.500 -0.199 0.000 2.681 72 R HA 0.390 4.731 4.340 0.001 0.000 0.277 72 R C -3.331 172.808 176.300 -0.268 0.000 1.563 72 R CA -1.744 54.048 56.100 -0.514 0.000 1.673 72 R CB 0.165 29.838 30.300 -1.044 0.000 1.258 72 R HN 0.234 nan 8.270 nan 0.000 0.650 73 P HA 0.047 nan 4.420 nan 0.000 0.269 73 P C -0.691 176.551 177.300 -0.097 0.000 1.215 73 P CA -0.255 62.793 63.100 -0.088 0.000 0.780 73 P CB 0.833 32.497 31.700 -0.060 0.000 0.898 74 R N 1.763 122.227 120.500 -0.060 0.000 2.207 74 R HA 0.491 4.831 4.340 0.001 0.000 0.334 74 R C -0.021 176.267 176.300 -0.020 0.000 1.013 74 R CA -0.538 55.537 56.100 -0.043 0.000 0.858 74 R CB 0.355 30.634 30.300 -0.035 0.000 1.094 74 R HN 0.486 nan 8.270 nan 0.000 0.457 75 L N 1.731 122.949 121.223 -0.008 0.000 2.298 75 L HA 0.356 4.696 4.340 0.001 0.000 0.268 75 L C 1.553 178.430 176.870 0.012 0.000 1.010 75 L CA -0.666 54.180 54.840 0.010 0.000 0.812 75 L CB 1.178 43.256 42.059 0.031 0.000 1.331 75 L HN 0.344 nan 8.230 nan 0.000 0.450 76 V N 0.399 120.322 119.914 0.017 0.000 2.568 76 V HA -0.231 3.889 4.120 0.001 0.000 0.253 76 V C 2.085 178.190 176.094 0.018 0.000 1.072 76 V CA 2.652 64.961 62.300 0.015 0.000 1.084 76 V CB -0.378 31.454 31.823 0.015 0.000 0.676 76 V HN 1.046 nan 8.190 nan 0.000 0.469 77 T N -2.385 112.185 114.554 0.027 0.000 3.129 77 T HA 0.521 4.871 4.350 0.001 0.000 0.251 77 T C 0.882 175.599 174.700 0.029 0.000 1.117 77 T CA 0.652 62.771 62.100 0.031 0.000 1.034 77 T CB -0.018 68.878 68.868 0.046 0.000 0.968 77 T HN 1.386 nan 8.240 nan 0.000 0.526 78 G N 0.750 109.562 108.800 0.019 0.000 2.422 78 G HA2 -0.078 3.883 3.960 0.001 0.000 0.607 78 G HA3 -0.078 3.883 3.960 0.001 0.000 0.607 78 G C -1.111 173.790 174.900 0.001 0.000 1.270 78 G CA -0.719 44.388 45.100 0.012 0.000 0.992 78 G HN 0.597 nan 8.290 nan 0.000 0.499 79 Q N -0.818 118.978 119.800 -0.007 0.000 2.304 79 Q HA 0.548 4.889 4.340 0.001 0.000 0.260 79 Q C -0.273 175.716 176.000 -0.019 0.000 0.965 79 Q CA -0.359 55.419 55.803 -0.041 0.000 0.898 79 Q CB 1.408 30.115 28.738 -0.052 0.000 1.196 79 Q HN 1.301 nan 8.270 nan 0.000 0.402 80 V N 5.429 125.292 119.914 -0.084 0.000 2.604 80 V HA 0.404 4.524 4.120 0.001 0.000 0.305 80 V C -1.728 174.248 176.094 -0.196 0.000 1.043 80 V CA -0.600 61.654 62.300 -0.078 0.000 0.888 80 V CB 1.414 33.166 31.823 -0.119 0.000 0.995 80 V HN 0.791 nan 8.190 nan 0.000 0.429 81 Y N 6.965 127.161 120.300 -0.173 0.000 2.341 81 Y HA 0.657 5.207 4.550 0.001 0.000 0.340 81 Y C 0.110 175.867 175.900 -0.239 0.000 0.997 81 Y CA -0.511 57.497 58.100 -0.154 0.000 1.149 81 Y CB 1.525 39.927 38.460 -0.097 0.000 1.171 81 Y HN 0.683 nan 8.280 nan 0.000 0.494 82 L N 2.514 123.652 121.223 -0.143 0.000 2.354 82 L HA 0.779 5.119 4.340 0.001 0.000 0.269 82 L C -1.377 175.526 176.870 0.055 0.000 1.005 82 L CA -1.395 53.328 54.840 -0.196 0.000 0.819 82 L CB 1.729 43.502 42.059 -0.476 0.000 1.311 82 L HN 0.212 nan 8.230 nan 0.000 0.423 83 K N 3.923 124.376 120.400 0.088 0.000 2.270 83 K HA 0.716 5.036 4.320 0.001 0.000 0.255 83 K C -0.818 175.878 176.600 0.160 0.000 0.936 83 K CA -0.459 55.921 56.287 0.155 0.000 0.809 83 K CB 2.648 35.225 32.500 0.128 0.000 1.131 83 K HN 0.933 nan 8.250 nan 0.000 0.427 84 I N -1.730 118.964 120.570 0.207 0.000 2.465 84 I HA 0.509 4.680 4.170 0.001 0.000 0.291 84 I C -0.864 175.355 176.117 0.169 0.000 1.014 84 I CA -0.347 61.056 61.300 0.171 0.000 1.093 84 I CB 2.393 40.489 38.000 0.160 0.000 1.267 84 I HN 0.362 nan 8.210 nan 0.000 0.431 85 T N 5.133 119.763 114.554 0.126 0.000 2.841 85 T HA 0.545 4.895 4.350 0.001 0.000 0.283 85 T C -0.406 174.353 174.700 0.099 0.000 1.000 85 T CA -0.608 61.558 62.100 0.110 0.000 0.977 85 T CB 1.960 70.870 68.868 0.070 0.000 0.979 85 T HN 0.434 nan 8.240 nan 0.000 0.446 86 V N 4.687 124.667 119.914 0.111 0.000 2.350 86 V HA 0.446 4.567 4.120 0.001 0.000 0.276 86 V C -0.487 175.639 176.094 0.053 0.000 1.028 86 V CA -0.741 61.615 62.300 0.095 0.000 0.860 86 V CB 0.756 32.651 31.823 0.121 0.000 0.990 86 V HN 0.712 nan 8.190 nan 0.000 0.453 87 I N 4.173 124.755 120.570 0.021 0.000 2.447 87 I HA 0.413 4.584 4.170 0.001 0.000 0.287 87 I C 0.410 176.522 176.117 -0.009 0.000 1.023 87 I CA -0.614 60.637 61.300 -0.082 0.000 1.083 87 I CB 0.778 38.720 38.000 -0.097 0.000 1.245 87 I HN 0.821 nan 8.210 nan 0.000 0.434 88 H N 4.016 123.124 119.070 0.062 0.000 2.604 88 H HA -0.189 4.367 4.556 0.001 0.000 0.321 88 H C -0.187 175.171 175.328 0.050 0.000 1.132 88 H CA 0.590 56.669 56.048 0.052 0.000 1.129 88 H CB -0.904 28.884 29.762 0.043 0.000 1.526 88 H HN 0.681 nan 8.280 nan 0.000 0.415 89 D N -1.430 119.053 120.400 0.140 0.000 2.837 89 D HA -0.152 4.488 4.640 0.001 0.000 0.230 89 D C -0.588 175.770 176.300 0.096 0.000 1.152 89 D CA 1.248 55.309 54.000 0.101 0.000 0.736 89 D CB -0.827 40.025 40.800 0.088 0.000 1.084 89 D HN 0.280 nan 8.370 nan 0.000 0.429 90 V N 1.215 121.189 119.914 0.100 0.000 2.623 90 V HA 0.330 4.450 4.120 0.001 0.000 0.304 90 V C 0.133 176.278 176.094 0.086 0.000 1.054 90 V CA -0.952 61.405 62.300 0.095 0.000 0.882 90 V CB 2.638 34.524 31.823 0.105 0.000 1.002 90 V HN 0.095 nan 8.190 nan 0.000 0.424 91 L N 6.229 127.503 121.223 0.084 0.000 2.276 91 L HA 0.541 4.882 4.340 0.001 0.000 0.286 91 L C -0.716 176.204 176.870 0.082 0.000 1.061 91 L CA 0.118 55.004 54.840 0.077 0.000 0.807 91 L CB 1.091 43.187 42.059 0.061 0.000 1.177 91 L HN 0.448 nan 8.230 nan 0.000 0.429 92 I N 6.521 127.141 120.570 0.082 0.000 2.339 92 I HA 0.277 4.447 4.170 0.001 0.000 0.290 92 I C -0.002 176.167 176.117 0.088 0.000 0.994 92 I CA -0.543 60.808 61.300 0.086 0.000 1.191 92 I CB 1.683 39.732 38.000 0.081 0.000 1.343 92 I HN 0.279 nan 8.210 nan 0.000 0.458 93 V N 6.739 126.703 119.914 0.084 0.000 2.459 93 V HA 0.615 4.735 4.120 0.001 0.000 0.295 93 V C -0.083 176.108 176.094 0.161 0.000 1.029 93 V CA 0.067 62.433 62.300 0.110 0.000 0.874 93 V CB 1.915 33.786 31.823 0.079 0.000 0.985 93 V HN 0.888 nan 8.190 nan 0.000 0.438 94 S N 5.792 121.610 115.700 0.196 0.000 2.568 94 S HA 0.801 5.272 4.470 0.001 0.000 0.293 94 S C -1.122 173.654 174.600 0.294 0.000 1.089 94 S CA -0.306 58.026 58.200 0.220 0.000 0.945 94 S CB 1.806 65.090 63.200 0.140 0.000 1.077 94 S HN 0.613 nan 8.310 nan 0.000 0.485 95 F N 0.000 119.980 119.950 0.049 0.000 2.286 95 F HA 0.000 4.527 4.527 0.001 0.000 0.279 95 F CA 0.000 58.033 58.000 0.055 0.000 1.383 95 F CB 0.000 39.020 39.000 0.034 0.000 1.145 95 F HN 0.000 nan 8.300 nan 0.000 0.574