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 1ay7_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GCDITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 1 K CB 0.000 32.503 32.500 0.004 0.000 1.064 2 K N 1.182 121.579 120.400 -0.004 0.000 2.397 2 K HA 0.745 5.064 4.320 -0.001 0.000 0.253 2 K C -1.521 175.067 176.600 -0.019 0.000 0.932 2 K CA -0.778 55.505 56.287 -0.006 0.000 0.795 2 K CB 2.253 34.747 32.500 -0.008 0.000 1.159 2 K HN 0.248 nan 8.250 nan 0.000 0.424 3 A N 2.332 125.134 122.820 -0.031 0.000 2.356 3 A HA 0.665 4.984 4.320 -0.001 0.000 0.310 3 A C -1.050 176.485 177.584 -0.082 0.000 1.075 3 A CA -0.677 51.326 52.037 -0.056 0.000 0.746 3 A CB 1.270 20.234 19.000 -0.060 0.000 1.221 3 A HN 0.390 nan 8.150 nan 0.000 0.443 4 V N 3.500 123.360 119.914 -0.090 0.000 2.540 4 V HA 0.477 4.596 4.120 -0.001 0.000 0.302 4 V C -0.521 175.482 176.094 -0.151 0.000 1.035 4 V CA -0.235 62.009 62.300 -0.093 0.000 0.873 4 V CB 1.582 33.374 31.823 -0.053 0.000 0.992 4 V HN 0.765 nan 8.190 nan 0.000 0.428 5 I N 4.340 124.783 120.570 -0.211 0.000 2.418 5 I HA 0.408 4.577 4.170 -0.001 0.000 0.287 5 I C -0.338 175.677 176.117 -0.169 0.000 1.008 5 I CA -0.517 60.582 61.300 -0.335 0.000 1.104 5 I CB 1.722 39.214 38.000 -0.847 0.000 1.264 5 I HN 0.530 nan 8.210 nan 0.000 0.438 6 N N 5.524 124.168 118.700 -0.093 0.000 2.521 6 N HA 0.129 4.868 4.740 -0.001 0.000 0.236 6 N C 1.042 176.576 175.510 0.039 0.000 1.067 6 N CA 0.003 53.054 53.050 0.001 0.000 0.939 6 N CB 1.874 40.358 38.487 -0.005 0.000 1.201 6 N HN 0.873 nan 8.380 nan 0.000 0.511 7 G N 1.826 110.713 108.800 0.146 0.000 2.443 7 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 7 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 7 G C 1.267 176.249 174.900 0.136 0.000 1.131 7 G CA 0.378 45.632 45.100 0.256 0.000 0.775 7 G HN 0.560 nan 8.290 nan 0.000 0.547 8 E N 0.852 121.106 120.200 0.090 0.000 2.347 8 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 8 E C 1.704 178.326 176.600 0.036 0.000 1.008 8 E CA 0.728 57.159 56.400 0.051 0.000 0.852 8 E CB -0.344 29.380 29.700 0.040 0.000 0.783 8 E HN 0.565 nan 8.360 nan 0.000 0.505 9 Q N 0.265 120.084 119.800 0.032 0.000 2.319 9 Q HA 0.228 4.567 4.340 -0.001 0.000 0.202 9 Q C 0.064 176.074 176.000 0.016 0.000 0.896 9 Q CA -0.022 55.791 55.803 0.017 0.000 0.942 9 Q CB 0.791 29.533 28.738 0.006 0.000 1.083 9 Q HN 0.214 nan 8.270 nan 0.000 0.510 10 I N 1.113 121.699 120.570 0.028 0.000 2.312 10 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 10 I C 0.628 176.766 176.117 0.036 0.000 1.008 10 I CA -0.085 61.230 61.300 0.025 0.000 1.226 10 I CB 1.243 39.257 38.000 0.024 0.000 1.371 10 I HN 0.089 nan 8.210 nan 0.000 0.468 11 R N 3.106 123.624 120.500 0.029 0.000 2.535 11 R HA 0.196 4.535 4.340 -0.001 0.000 0.323 11 R C 0.195 176.514 176.300 0.032 0.000 0.979 11 R CA 0.019 56.135 56.100 0.027 0.000 1.120 11 R CB 0.727 31.039 30.300 0.020 0.000 1.306 11 R HN 0.737 nan 8.270 nan 0.000 0.540 12 S N -1.108 114.616 115.700 0.039 0.000 2.595 12 S HA 0.324 4.793 4.470 -0.001 0.000 0.281 12 S C 0.556 175.194 174.600 0.063 0.000 1.117 12 S CA -0.823 57.405 58.200 0.047 0.000 0.873 12 S CB 1.698 64.925 63.200 0.044 0.000 1.108 12 S HN -0.015 nan 8.310 nan 0.000 0.477 13 I N 1.749 122.369 120.570 0.084 0.000 2.500 13 I HA 0.073 4.242 4.170 -0.001 0.000 0.252 13 I C 2.307 178.523 176.117 0.164 0.000 1.142 13 I CA 1.562 62.931 61.300 0.115 0.000 1.451 13 I CB -0.381 37.706 38.000 0.144 0.000 1.093 13 I HN 0.842 nan 8.210 nan 0.000 0.430 14 S N 0.512 116.301 115.700 0.148 0.000 2.359 14 S HA -0.228 4.242 4.470 -0.001 0.000 0.224 14 S C 1.792 176.470 174.600 0.130 0.000 1.035 14 S CA 2.087 60.377 58.200 0.150 0.000 1.018 14 S CB -0.485 62.766 63.200 0.084 0.000 0.876 14 S HN 0.555 nan 8.310 nan 0.000 0.448 15 D N 0.829 121.276 120.400 0.079 0.000 2.178 15 D HA -0.040 4.599 4.640 -0.001 0.000 0.202 15 D C 1.876 178.196 176.300 0.034 0.000 0.974 15 D CA 0.569 54.600 54.000 0.052 0.000 0.841 15 D CB -0.493 40.325 40.800 0.030 0.000 0.953 15 D HN 0.343 nan 8.370 nan 0.000 0.478 16 L N 0.924 122.156 121.223 0.016 0.000 2.012 16 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 16 L C 2.118 178.946 176.870 -0.070 0.000 1.073 16 L CA 1.873 56.676 54.840 -0.063 0.000 0.748 16 L CB -0.687 41.328 42.059 -0.073 0.000 0.891 16 L HN 0.114 nan 8.230 nan 0.000 0.431 17 H N -0.754 118.381 119.070 0.109 0.000 2.387 17 H HA -0.087 4.467 4.556 -0.002 0.000 0.299 17 H C 2.186 177.616 175.328 0.170 0.000 1.090 17 H CA 1.592 57.757 56.048 0.194 0.000 1.332 17 H CB 0.112 29.987 29.762 0.187 0.000 1.386 17 H HN 0.461 nan 8.280 nan 0.000 0.516 18 Q N -0.119 119.805 119.800 0.206 0.000 2.124 18 Q HA -0.071 4.268 4.340 -0.001 0.000 0.202 18 Q C 2.240 178.273 176.000 0.055 0.000 0.977 18 Q CA 1.160 57.039 55.803 0.127 0.000 0.850 18 Q CB -0.609 28.176 28.738 0.077 0.000 0.901 18 Q HN 0.429 nan 8.270 nan 0.000 0.429 19 T N 1.820 116.384 114.554 0.017 0.000 2.777 19 T HA -0.019 4.330 4.350 -0.001 0.000 0.266 19 T C 2.100 176.765 174.700 -0.058 0.000 1.040 19 T CA 0.657 62.733 62.100 -0.040 0.000 1.141 19 T CB -0.174 68.642 68.868 -0.087 0.000 0.868 19 T HN 0.150 nan 8.240 nan 0.000 0.444 20 L N 0.852 122.047 121.223 -0.046 0.000 2.083 20 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 20 L C 2.674 179.487 176.870 -0.095 0.000 1.083 20 L CA 1.345 56.155 54.840 -0.049 0.000 0.752 20 L CB -0.507 41.556 42.059 0.007 0.000 0.899 20 L HN 0.207 nan 8.230 nan 0.000 0.433 21 K N 0.684 121.029 120.400 -0.091 0.000 2.097 21 K HA -0.241 4.078 4.320 -0.001 0.000 0.206 21 K C 2.264 178.811 176.600 -0.087 0.000 1.049 21 K CA 1.465 57.657 56.287 -0.157 0.000 0.933 21 K CB 0.041 32.542 32.500 0.001 0.000 0.717 21 K HN 0.157 nan 8.250 nan 0.000 0.442 22 K N 0.354 120.726 120.400 -0.045 0.000 2.021 22 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 22 K C 1.688 178.265 176.600 -0.038 0.000 1.047 22 K CA 1.218 57.485 56.287 -0.033 0.000 0.943 22 K CB 0.106 32.592 32.500 -0.023 0.000 0.725 22 K HN 0.080 nan 8.250 nan 0.000 0.439 23 E N 0.674 120.845 120.200 -0.049 0.000 2.208 23 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 23 E C 1.780 178.360 176.600 -0.034 0.000 0.988 23 E CA 0.711 57.083 56.400 -0.047 0.000 0.828 23 E CB 0.210 29.868 29.700 -0.069 0.000 0.763 23 E HN 0.390 nan 8.360 nan 0.000 0.478 24 L N -0.215 120.987 121.223 -0.035 0.000 2.640 24 L HA 0.288 4.628 4.340 -0.001 0.000 0.230 24 L C 0.618 177.492 176.870 0.006 0.000 1.123 24 L CA 0.042 54.875 54.840 -0.012 0.000 0.900 24 L CB 0.059 42.116 42.059 -0.004 0.000 1.146 24 L HN -0.080 nan 8.230 nan 0.000 0.484 25 A N 1.017 123.836 122.820 -0.001 0.000 2.667 25 A HA -0.194 4.125 4.320 -0.001 0.000 0.298 25 A C 0.303 177.987 177.584 0.167 0.000 1.483 25 A CA 0.422 52.492 52.037 0.055 0.000 0.738 25 A CB -2.295 16.736 19.000 0.052 0.000 1.067 25 A HN 0.333 nan 8.150 nan 0.000 0.451 26 L N -0.110 121.074 121.223 -0.064 0.000 2.466 26 L HA 0.394 4.733 4.340 -0.001 0.000 0.257 26 L C -1.429 175.166 176.870 -0.457 0.000 1.189 26 L CA -2.048 52.589 54.840 -0.339 0.000 0.813 26 L CB 0.040 41.725 42.059 -0.624 0.000 1.118 26 L HN 0.251 nan 8.230 nan 0.000 0.471 27 P HA -0.004 nan 4.420 nan 0.000 0.270 27 P C 0.055 176.978 177.300 -0.628 0.000 1.223 27 P CA -0.144 62.288 63.100 -1.114 0.000 0.785 27 P CB 0.611 31.021 31.700 -2.150 0.000 0.923 28 E N 1.175 121.143 120.200 -0.387 0.000 2.268 28 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 28 E C 1.140 177.691 176.600 -0.082 0.000 0.995 28 E CA 1.280 57.589 56.400 -0.152 0.000 0.836 28 E CB -0.765 28.912 29.700 -0.038 0.000 0.763 28 E HN 0.577 nan 8.360 nan 0.000 0.491 29 Y N -1.690 118.561 120.300 -0.081 0.000 2.471 29 Y HA 0.183 4.732 4.550 -0.002 0.000 0.286 29 Y C -0.056 175.812 175.900 -0.052 0.000 1.188 29 Y CA -1.105 56.955 58.100 -0.067 0.000 1.286 29 Y CB -1.520 36.890 38.460 -0.084 0.000 1.072 29 Y HN -0.116 nan 8.280 nan 0.000 0.517 30 Y N 2.696 122.844 120.300 -0.254 0.000 2.944 30 Y HA 0.155 4.704 4.550 -0.001 0.000 0.340 30 Y C 1.570 177.434 175.900 -0.060 0.000 1.275 30 Y CA 0.214 58.212 58.100 -0.170 0.000 1.590 30 Y CB 0.951 39.277 38.460 -0.224 0.000 1.218 30 Y HN 0.333 nan 8.280 nan 0.000 0.576 31 G N 3.528 112.051 108.800 -0.462 0.000 2.744 31 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.211 31 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.211 31 G C 0.125 174.599 174.900 -0.710 0.000 1.143 31 G CA 0.396 45.227 45.100 -0.450 0.000 0.788 31 G HN 0.917 nan 8.290 nan 0.000 0.534 32 E N -0.477 118.867 120.200 -1.427 0.000 2.246 32 E HA -0.224 4.125 4.350 -0.001 0.000 0.211 32 E C -0.289 175.638 176.600 -1.122 0.000 1.278 32 E CA 0.633 56.322 56.400 -1.185 0.000 0.694 32 E CB -1.715 27.672 29.700 -0.522 0.000 1.166 32 E HN 0.876 nan 8.360 nan 0.000 0.370 33 N N -1.925 116.231 118.700 -0.906 0.000 3.020 33 N HA 0.351 5.090 4.740 -0.001 0.000 0.248 33 N C 0.212 175.705 175.510 -0.029 0.000 1.480 33 N CA -0.969 51.817 53.050 -0.439 0.000 0.874 33 N CB 0.392 38.736 38.487 -0.239 0.000 1.433 33 N HN -0.058 nan 8.380 nan 0.000 0.530 34 L N -0.497 120.794 121.223 0.112 0.000 2.141 34 L HA -0.027 4.312 4.340 -0.001 0.000 0.209 34 L C 0.846 177.822 176.870 0.178 0.000 1.094 34 L CA 1.178 56.137 54.840 0.199 0.000 0.763 34 L CB -0.410 41.743 42.059 0.155 0.000 0.908 34 L HN 0.636 nan 8.230 nan 0.000 0.437 35 D N 0.365 120.831 120.400 0.110 0.000 2.183 35 D HA -0.098 4.541 4.640 -0.001 0.000 0.203 35 D C 2.195 178.609 176.300 0.191 0.000 0.969 35 D CA 1.326 55.416 54.000 0.150 0.000 0.842 35 D CB 0.234 41.082 40.800 0.081 0.000 0.957 35 D HN 0.327 nan 8.370 nan 0.000 0.484 36 A N 1.117 124.004 122.820 0.112 0.000 1.968 36 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 36 A C 2.134 179.905 177.584 0.311 0.000 1.169 36 A CA 0.610 52.733 52.037 0.143 0.000 0.638 36 A CB -0.420 18.538 19.000 -0.070 0.000 0.812 36 A HN 0.186 nan 8.150 nan 0.000 0.446 37 L N -0.926 120.517 121.223 0.367 0.000 2.109 37 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 37 L C 2.191 179.179 176.870 0.197 0.000 1.086 37 L CA 1.832 56.874 54.840 0.337 0.000 0.760 37 L CB -0.731 41.529 42.059 0.334 0.000 0.910 37 L HN 0.689 nan 8.230 nan 0.000 0.437 38 W N 0.499 121.827 121.300 0.048 0.000 2.358 38 W HA -0.274 4.387 4.660 0.002 0.000 0.303 38 W C 1.985 178.532 176.519 0.047 0.000 1.208 38 W CA 1.674 59.029 57.345 0.017 0.000 1.274 38 W CB -0.169 29.306 29.460 0.025 0.000 1.138 38 W HN 0.423 nan 8.180 nan 0.000 0.515 39 D N -0.049 120.381 120.400 0.050 0.000 2.144 39 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 39 D C 2.107 178.374 176.300 -0.056 0.000 0.984 39 D CA 1.878 55.850 54.000 -0.046 0.000 0.834 39 D CB -0.599 40.255 40.800 0.090 0.000 0.955 39 D HN 0.027 nan 8.370 nan 0.000 0.465 40 C N -0.371 118.927 119.300 -0.004 0.000 2.467 40 C HA 0.159 4.618 4.460 -0.001 0.000 0.279 40 C C 2.693 177.677 174.990 -0.010 0.000 1.347 40 C CA -0.079 58.945 59.018 0.009 0.000 1.748 40 C CB -0.964 26.731 27.740 -0.076 0.000 1.977 40 C HN 0.424 nan 8.230 nan 0.000 0.501 41 L N 1.045 122.208 121.223 -0.099 0.000 2.313 41 L HA -0.053 4.286 4.340 -0.001 0.000 0.214 41 L C 2.526 179.347 176.870 -0.082 0.000 1.119 41 L CA 1.758 56.562 54.840 -0.062 0.000 0.809 41 L CB -0.633 41.352 42.059 -0.122 0.000 0.933 41 L HN 0.519 nan 8.230 nan 0.000 0.449 42 T N -4.986 109.394 114.554 -0.290 0.000 3.086 42 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 42 T C 1.212 175.850 174.700 -0.103 0.000 1.074 42 T CA 0.534 62.461 62.100 -0.288 0.000 0.988 42 T CB 0.595 69.075 68.868 -0.647 0.000 0.988 42 T HN 0.276 nan 8.240 nan 0.000 0.530 43 G N -0.809 107.974 108.800 -0.028 0.000 4.596 43 G HA2 0.337 4.296 3.960 -0.001 0.000 0.276 43 G HA3 0.337 4.296 3.960 -0.001 0.000 0.276 43 G C 0.247 175.244 174.900 0.162 0.000 1.013 43 G CA -0.208 44.925 45.100 0.055 0.000 0.778 43 G HN 0.387 nan 8.290 nan 0.000 0.389 44 W N 0.134 121.364 121.300 -0.117 0.000 4.104 44 W HA 0.209 4.868 4.660 -0.001 0.000 0.160 44 W C -0.920 175.474 176.519 -0.207 0.000 0.955 44 W CA 0.279 57.546 57.345 -0.130 0.000 1.538 44 W CB 0.233 29.624 29.460 -0.114 0.000 0.551 44 W HN -0.129 nan 8.180 nan 0.000 0.972 45 V N 3.385 123.252 119.914 -0.079 0.000 2.843 45 V HA -0.025 4.094 4.120 -0.001 0.000 0.305 45 V C 0.590 176.302 176.094 -0.637 0.000 1.065 45 V CA 0.558 62.674 62.300 -0.307 0.000 1.116 45 V CB 0.987 32.636 31.823 -0.289 0.000 0.968 45 V HN 0.055 nan 8.190 nan 0.000 0.487 46 E N 2.501 122.403 120.200 -0.496 0.000 2.338 46 E HA 0.220 4.569 4.350 -0.001 0.000 0.272 46 E C -1.731 174.587 176.600 -0.469 0.000 1.029 46 E CA -0.295 55.854 56.400 -0.418 0.000 0.872 46 E CB 0.545 30.098 29.700 -0.245 0.000 1.015 46 E HN 0.545 nan 8.360 nan 0.000 0.417 47 Y N 3.304 123.580 120.300 -0.040 0.000 2.442 47 Y HA 0.349 4.898 4.550 -0.002 0.000 0.344 47 Y C -1.964 173.923 175.900 -0.021 0.000 0.976 47 Y CA -2.645 55.444 58.100 -0.018 0.000 1.040 47 Y CB 1.458 39.910 38.460 -0.013 0.000 1.228 47 Y HN 0.508 nan 8.280 nan 0.000 0.451 48 P HA 0.406 nan 4.420 nan 0.000 0.282 48 P C -1.340 176.089 177.300 0.214 0.000 1.249 48 P CA -0.458 62.758 63.100 0.194 0.000 0.806 48 P CB 1.767 33.519 31.700 0.087 0.000 0.984 49 L N 2.692 124.094 121.223 0.297 0.000 2.365 49 L HA 0.505 4.844 4.340 -0.001 0.000 0.273 49 L C -1.148 175.797 176.870 0.125 0.000 1.000 49 L CA -0.771 54.195 54.840 0.210 0.000 0.819 49 L CB 2.183 44.459 42.059 0.361 0.000 1.284 49 L HN 0.087 nan 8.230 nan 0.000 0.418 50 V N 5.710 125.665 119.914 0.069 0.000 2.384 50 V HA 0.466 4.585 4.120 -0.001 0.000 0.287 50 V C -0.670 175.426 176.094 0.003 0.000 1.020 50 V CA -0.494 61.825 62.300 0.031 0.000 0.850 50 V CB 1.429 33.262 31.823 0.017 0.000 0.987 50 V HN 0.667 nan 8.190 nan 0.000 0.436 51 L N 4.857 126.064 121.223 -0.027 0.000 2.294 51 L HA 0.574 4.913 4.340 -0.001 0.000 0.283 51 L C -0.120 176.722 176.870 -0.046 0.000 1.015 51 L CA -0.049 54.736 54.840 -0.092 0.000 0.831 51 L CB 1.469 43.388 42.059 -0.232 0.000 1.217 51 L HN 0.775 nan 8.230 nan 0.000 0.420 52 E N 5.123 125.305 120.200 -0.029 0.000 2.046 52 E HA 0.130 4.479 4.350 -0.001 0.000 0.279 52 E C -1.659 174.987 176.600 0.077 0.000 0.989 52 E CA -0.512 55.901 56.400 0.023 0.000 0.798 52 E CB 0.576 30.282 29.700 0.009 0.000 1.086 52 E HN 0.625 nan 8.360 nan 0.000 0.399 53 W N 7.107 128.367 121.300 -0.066 0.000 2.299 53 W HA 0.355 5.014 4.660 -0.001 0.000 0.319 53 W C -0.770 175.775 176.519 0.044 0.000 1.008 53 W CA -1.100 56.238 57.345 -0.013 0.000 1.384 53 W CB 0.458 29.903 29.460 -0.025 0.000 1.220 53 W HN 0.585 nan 8.180 nan 0.000 0.402 54 R N 3.666 124.382 120.500 0.360 0.000 2.528 54 R HA 0.140 4.479 4.340 -0.001 0.000 0.271 54 R C 0.534 177.026 176.300 0.320 0.000 1.056 54 R CA -0.440 55.809 56.100 0.248 0.000 1.117 54 R CB 0.644 31.024 30.300 0.133 0.000 1.085 54 R HN 0.281 nan 8.270 nan 0.000 0.530 55 Q N 1.304 121.227 119.800 0.206 0.000 2.439 55 Q HA -0.262 4.078 4.340 -0.001 0.000 0.325 55 Q C 0.312 176.420 176.000 0.181 0.000 1.372 55 Q CA 0.595 56.491 55.803 0.156 0.000 0.909 55 Q CB -1.465 27.344 28.738 0.118 0.000 1.167 55 Q HN 0.673 nan 8.270 nan 0.000 0.418 56 F N 1.203 121.153 119.950 0.001 0.000 2.134 56 F HA -0.148 4.377 4.527 -0.002 0.000 0.299 56 F C 1.868 177.572 175.800 -0.160 0.000 1.097 56 F CA 1.966 59.824 58.000 -0.236 0.000 1.264 56 F CB 0.310 39.057 39.000 -0.422 0.000 1.001 56 F HN 0.139 nan 8.300 nan 0.000 0.479 57 E N 0.134 120.226 120.200 -0.181 0.000 2.204 57 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 57 E C 2.178 178.645 176.600 -0.222 0.000 0.990 57 E CA 1.041 57.289 56.400 -0.253 0.000 0.821 57 E CB -0.448 29.211 29.700 -0.068 0.000 0.750 57 E HN 0.632 nan 8.360 nan 0.000 0.477 58 Q N 0.383 120.110 119.800 -0.121 0.000 2.124 58 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 58 Q C 2.283 178.224 176.000 -0.099 0.000 0.977 58 Q CA 1.767 57.523 55.803 -0.079 0.000 0.850 58 Q CB 0.027 28.759 28.738 -0.011 0.000 0.901 58 Q HN 0.260 nan 8.270 nan 0.000 0.429 59 S N 0.168 115.794 115.700 -0.124 0.000 2.402 59 S HA -0.100 4.370 4.470 -0.001 0.000 0.229 59 S C 1.736 176.217 174.600 -0.199 0.000 1.021 59 S CA 0.635 58.800 58.200 -0.058 0.000 0.974 59 S CB -0.095 63.248 63.200 0.239 0.000 0.800 59 S HN 0.193 nan 8.310 nan 0.000 0.484 60 K N 1.256 121.393 120.400 -0.439 0.000 2.063 60 K HA -0.111 4.208 4.320 -0.001 0.000 0.208 60 K C 2.509 179.004 176.600 -0.175 0.000 1.048 60 K CA 1.606 57.668 56.287 -0.374 0.000 0.928 60 K CB -0.312 31.912 32.500 -0.460 0.000 0.713 60 K HN 0.613 nan 8.250 nan 0.000 0.442 61 Q N 0.563 120.276 119.800 -0.144 0.000 1.856 61 Q HA -0.207 4.133 4.340 -0.001 0.000 0.233 61 Q C 2.275 178.245 176.000 -0.049 0.000 0.995 61 Q CA 1.907 57.663 55.803 -0.079 0.000 0.877 61 Q CB -0.662 28.039 28.738 -0.062 0.000 0.937 61 Q HN 0.244 nan 8.270 nan 0.000 0.423 62 L N 0.326 121.529 121.223 -0.034 0.000 2.123 62 L HA -0.235 4.104 4.340 -0.001 0.000 0.217 62 L C 2.267 179.135 176.870 -0.002 0.000 1.081 62 L CA 2.505 57.338 54.840 -0.011 0.000 0.772 62 L CB -2.062 39.997 42.059 0.000 0.000 0.890 62 L HN 0.331 nan 8.230 nan 0.000 0.437 63 T N -3.478 111.074 114.554 -0.004 0.000 3.100 63 T HA 0.101 4.450 4.350 -0.001 0.000 0.253 63 T C 1.055 175.761 174.700 0.009 0.000 1.118 63 T CA 0.405 62.514 62.100 0.015 0.000 1.058 63 T CB -0.288 68.605 68.868 0.041 0.000 0.953 63 T HN 0.751 nan 8.240 nan 0.000 0.515 64 E N 2.060 122.254 120.200 -0.010 0.000 3.763 64 E HA -0.349 4.001 4.350 -0.001 0.000 0.319 64 E C -0.122 176.475 176.600 -0.005 0.000 0.804 64 E CA 1.288 57.684 56.400 -0.006 0.000 1.196 64 E CB -2.773 26.931 29.700 0.008 0.000 1.607 64 E HN 0.801 nan 8.360 nan 0.000 0.431 65 N N -1.089 117.600 118.700 -0.018 0.000 2.862 65 N HA -0.157 4.582 4.740 -0.001 0.000 0.248 65 N C 0.925 176.459 175.510 0.041 0.000 1.116 65 N CA 0.714 53.761 53.050 -0.005 0.000 0.727 65 N CB -1.453 37.031 38.487 -0.004 0.000 1.083 65 N HN 0.551 nan 8.380 nan 0.000 0.555 66 G N 0.503 109.337 108.800 0.056 0.000 2.402 66 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.216 66 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.216 66 G C 1.549 176.536 174.900 0.144 0.000 1.162 66 G CA 1.274 46.432 45.100 0.097 0.000 0.777 66 G HN 0.511 nan 8.290 nan 0.000 0.539 67 A N 0.793 123.686 122.820 0.121 0.000 1.902 67 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 67 A C 2.176 179.873 177.584 0.187 0.000 1.181 67 A CA 2.214 54.371 52.037 0.200 0.000 0.623 67 A CB -0.398 18.575 19.000 -0.046 0.000 0.818 67 A HN 0.385 nan 8.150 nan 0.000 0.443 68 E N 0.101 120.369 120.200 0.112 0.000 2.150 68 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 68 E C 2.126 178.817 176.600 0.150 0.000 0.985 68 E CA 1.358 57.856 56.400 0.163 0.000 0.814 68 E CB -0.276 29.483 29.700 0.098 0.000 0.752 68 E HN 0.476 nan 8.360 nan 0.000 0.466 69 S N -0.946 114.838 115.700 0.141 0.000 2.383 69 S HA -0.099 4.370 4.470 -0.001 0.000 0.227 69 S C 1.892 176.611 174.600 0.199 0.000 1.026 69 S CA 0.981 59.264 58.200 0.138 0.000 0.981 69 S CB -0.146 63.129 63.200 0.125 0.000 0.818 69 S HN 0.154 nan 8.310 nan 0.000 0.472 70 V N 1.686 121.769 119.914 0.281 0.000 2.295 70 V HA -0.122 3.997 4.120 -0.001 0.000 0.246 70 V C 2.219 178.625 176.094 0.520 0.000 1.049 70 V CA 1.504 64.044 62.300 0.400 0.000 1.024 70 V CB -0.557 31.560 31.823 0.489 0.000 0.648 70 V HN 0.400 nan 8.190 nan 0.000 0.447 71 L N 0.172 121.655 121.223 0.432 0.000 2.191 71 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 71 L C 2.354 179.374 176.870 0.250 0.000 1.103 71 L CA 1.999 57.031 54.840 0.319 0.000 0.769 71 L CB -0.734 41.262 42.059 -0.104 0.000 0.908 71 L HN 0.370 nan 8.230 nan 0.000 0.438 72 Q N -0.780 119.129 119.800 0.182 0.000 2.119 72 Q HA -0.126 4.213 4.340 -0.001 0.000 0.201 72 Q C 2.061 178.149 176.000 0.147 0.000 0.972 72 Q CA 2.188 58.064 55.803 0.121 0.000 0.847 72 Q CB -0.484 28.299 28.738 0.074 0.000 0.903 72 Q HN 0.408 nan 8.270 nan 0.000 0.433 73 V N 0.222 120.243 119.914 0.177 0.000 2.287 73 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 73 V C 1.938 178.152 176.094 0.200 0.000 1.053 73 V CA 1.987 64.382 62.300 0.159 0.000 1.027 73 V CB -0.736 31.165 31.823 0.130 0.000 0.646 73 V HN 0.315 nan 8.190 nan 0.000 0.447 74 F N 0.289 120.375 119.950 0.227 0.000 2.171 74 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 74 F C 2.607 178.495 175.800 0.147 0.000 1.090 74 F CA 1.556 59.674 58.000 0.198 0.000 1.293 74 F CB -0.421 38.687 39.000 0.180 0.000 1.013 74 F HN -0.002 nan 8.300 nan 0.000 0.486 75 R N -0.171 120.502 120.500 0.288 0.000 2.092 75 R HA -0.158 4.181 4.340 -0.001 0.000 0.231 75 R C 2.113 178.504 176.300 0.151 0.000 1.119 75 R CA 1.365 57.563 56.100 0.164 0.000 0.970 75 R CB -0.487 29.869 30.300 0.094 0.000 0.864 75 R HN 0.367 nan 8.270 nan 0.000 0.440 76 E N 0.710 121.012 120.200 0.170 0.000 2.106 76 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 76 E C 1.879 178.682 176.600 0.338 0.000 0.984 76 E CA 0.962 57.471 56.400 0.182 0.000 0.806 76 E CB 0.044 29.774 29.700 0.050 0.000 0.750 76 E HN 0.332 nan 8.360 nan 0.000 0.458 77 A N 1.446 124.516 122.820 0.417 0.000 1.933 77 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 77 A C 2.080 179.730 177.584 0.110 0.000 1.175 77 A CA 1.678 53.874 52.037 0.265 0.000 0.628 77 A CB -0.418 18.660 19.000 0.131 0.000 0.814 77 A HN 0.177 nan 8.150 nan 0.000 0.444 78 K N -0.252 120.216 120.400 0.112 0.000 2.097 78 K HA -0.021 4.299 4.320 -0.001 0.000 0.205 78 K C 1.978 178.602 176.600 0.039 0.000 1.050 78 K CA 1.134 57.446 56.287 0.041 0.000 0.938 78 K CB -0.302 32.235 32.500 0.062 0.000 0.718 78 K HN 0.342 nan 8.250 nan 0.000 0.442 79 A N 1.112 123.977 122.820 0.075 0.000 2.121 79 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 79 A C 1.356 178.980 177.584 0.065 0.000 1.154 79 A CA 1.118 53.191 52.037 0.061 0.000 0.679 79 A CB -0.213 18.825 19.000 0.064 0.000 0.795 79 A HN 0.417 nan 8.150 nan 0.000 0.458 80 E N -1.342 118.913 120.200 0.091 0.000 2.489 80 E HA 0.217 4.566 4.350 -0.001 0.000 0.193 80 E C 1.043 177.655 176.600 0.020 0.000 1.057 80 E CA 0.373 56.823 56.400 0.083 0.000 0.866 80 E CB -0.008 29.779 29.700 0.146 0.000 0.916 80 E HN 0.730 nan 8.360 nan 0.000 0.500 81 G N 1.158 109.951 108.800 -0.011 0.000 2.159 81 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.227 81 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.227 81 G C 0.373 175.198 174.900 -0.126 0.000 0.986 81 G CA -0.162 44.908 45.100 -0.050 0.000 0.651 81 G HN 0.294 nan 8.290 nan 0.000 0.523 82 C N 1.131 120.316 119.300 -0.192 0.000 2.644 82 C HA 0.461 4.920 4.460 -0.001 0.000 0.417 82 C C 0.833 175.534 174.990 -0.482 0.000 1.304 82 C CA -0.217 58.514 59.018 -0.477 0.000 2.035 82 C CB 1.025 28.404 27.740 -0.603 0.000 2.673 82 C HN 0.478 nan 8.230 nan 0.000 0.602 83 D N 2.849 122.884 120.400 -0.609 0.000 2.517 83 D HA 0.348 4.987 4.640 -0.001 0.000 0.220 83 D C -0.332 175.848 176.300 -0.200 0.000 1.158 83 D CA 0.160 53.990 54.000 -0.284 0.000 0.992 83 D CB -0.216 40.500 40.800 -0.141 0.000 1.058 83 D HN 0.422 nan 8.370 nan 0.000 0.516 84 I N 1.729 122.220 120.570 -0.132 0.000 2.404 84 I HA 0.217 4.386 4.170 -0.001 0.000 0.293 84 I C 0.231 176.365 176.117 0.027 0.000 0.992 84 I CA -0.559 60.755 61.300 0.022 0.000 1.149 84 I CB 2.188 40.249 38.000 0.102 0.000 1.315 84 I HN -0.037 nan 8.210 nan 0.000 0.446 85 T N 6.961 121.538 114.554 0.038 0.000 2.770 85 T HA 0.583 4.932 4.350 -0.001 0.000 0.283 85 T C -0.185 174.518 174.700 0.005 0.000 0.988 85 T CA -0.299 61.810 62.100 0.016 0.000 0.957 85 T CB 0.880 69.755 68.868 0.012 0.000 0.930 85 T HN 0.251 nan 8.240 nan 0.000 0.443 86 I N 4.098 124.663 120.570 -0.009 0.000 2.354 86 I HA 0.489 4.658 4.170 -0.001 0.000 0.292 86 I C -0.466 175.627 176.117 -0.039 0.000 0.989 86 I CA -0.710 60.568 61.300 -0.037 0.000 1.188 86 I CB 1.318 39.287 38.000 -0.051 0.000 1.342 86 I HN 0.468 nan 8.210 nan 0.000 0.457 87 I N 7.234 127.789 120.570 -0.026 0.000 2.439 87 I HA 0.375 4.544 4.170 -0.001 0.000 0.285 87 I C -0.485 175.631 176.117 -0.001 0.000 1.021 87 I CA -0.362 60.928 61.300 -0.017 0.000 1.091 87 I CB 1.433 39.433 38.000 -0.000 0.000 1.242 87 I HN 0.326 nan 8.210 nan 0.000 0.439 88 L N 5.293 126.492 121.223 -0.041 0.000 2.375 88 L HA 0.684 5.024 4.340 -0.001 0.000 0.268 88 L C 0.345 177.231 176.870 0.025 0.000 1.058 88 L CA -0.322 54.502 54.840 -0.027 0.000 0.803 88 L CB 1.812 43.773 42.059 -0.164 0.000 1.212 88 L HN 0.709 nan 8.230 nan 0.000 0.451 89 S N 0.000 115.748 115.700 0.079 0.000 2.498 89 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 89 S CA 0.000 58.240 58.200 0.067 0.000 1.107 89 S CB 0.000 63.239 63.200 0.065 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517