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 3gs0_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SXXRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.985 174.990 -0.009 0.000 1.270 10 C CA 0.000 59.021 59.018 0.005 0.000 1.963 10 C CB 0.000 27.764 27.740 0.040 0.000 2.134 11 P HA 0.131 nan 4.420 nan 0.000 0.236 11 P C -0.089 177.118 177.300 -0.155 0.000 1.177 11 P CA 0.516 63.593 63.100 -0.038 0.000 0.773 11 P CB 0.459 32.165 31.700 0.010 0.000 0.878 12 L N -0.414 120.657 121.223 -0.252 0.000 2.528 12 L HA 0.509 4.849 4.340 0.000 0.000 0.267 12 L C -1.291 175.472 176.870 -0.178 0.000 0.961 12 L CA -0.661 54.002 54.840 -0.293 0.000 0.866 12 L CB 1.783 43.433 42.059 -0.681 0.000 1.248 12 L HN -0.272 nan 8.230 nan 0.000 0.404 13 M N 4.348 123.870 119.600 -0.131 0.000 2.644 13 M HA 0.754 5.234 4.480 0.000 0.000 0.304 13 M C -1.233 174.959 176.300 -0.180 0.000 1.215 13 M CA -0.874 54.318 55.300 -0.180 0.000 0.871 13 M CB 2.584 35.085 32.600 -0.165 0.000 1.740 13 M HN 0.275 nan 8.290 nan 0.000 0.464 14 V N 1.597 121.371 119.914 -0.232 0.000 2.656 14 V HA 0.579 4.699 4.120 0.000 0.000 0.307 14 V C -0.636 175.344 176.094 -0.191 0.000 1.051 14 V CA -0.812 61.382 62.300 -0.176 0.000 0.893 14 V CB 2.152 33.887 31.823 -0.146 0.000 0.999 14 V HN 0.631 nan 8.190 nan 0.000 0.426 15 K N 3.411 123.726 120.400 -0.141 0.000 2.545 15 K HA 0.650 4.971 4.320 0.000 0.000 0.252 15 K C -1.694 174.838 176.600 -0.113 0.000 0.948 15 K CA -0.330 55.882 56.287 -0.124 0.000 0.827 15 K CB 2.040 34.484 32.500 -0.093 0.000 1.128 15 K HN 0.495 nan 8.250 nan 0.000 0.429 16 V N 5.554 125.389 119.914 -0.133 0.000 2.495 16 V HA 0.548 4.668 4.120 0.000 0.000 0.298 16 V C -0.116 175.888 176.094 -0.149 0.000 1.031 16 V CA -0.939 61.266 62.300 -0.158 0.000 0.871 16 V CB 1.691 33.369 31.823 -0.241 0.000 0.988 16 V HN 0.591 nan 8.190 nan 0.000 0.432 17 L N 2.981 124.134 121.223 -0.116 0.000 2.341 17 L HA 0.643 4.983 4.340 0.000 0.000 0.267 17 L C -0.668 176.164 176.870 -0.063 0.000 1.009 17 L CA -0.573 54.221 54.840 -0.077 0.000 0.819 17 L CB 2.179 44.227 42.059 -0.019 0.000 1.323 17 L HN 0.551 nan 8.230 nan 0.000 0.425 18 D N 1.222 121.611 120.400 -0.018 0.000 2.427 18 D HA 0.360 5.000 4.640 0.000 0.000 0.226 18 D C 0.468 176.875 176.300 0.178 0.000 1.076 18 D CA -0.348 53.708 54.000 0.092 0.000 0.849 18 D CB 2.141 43.000 40.800 0.098 0.000 1.052 18 D HN 0.604 nan 8.370 nan 0.000 0.515 19 A N 3.314 126.279 122.820 0.242 0.000 2.168 19 A HA 0.007 4.327 4.320 0.000 0.000 0.215 19 A C 1.915 179.620 177.584 0.202 0.000 1.152 19 A CA 0.510 52.666 52.037 0.197 0.000 0.716 19 A CB 0.094 19.198 19.000 0.173 0.000 0.794 19 A HN 0.484 nan 8.150 nan 0.000 0.465 20 V N -0.613 119.479 119.914 0.296 0.000 2.379 20 V HA -0.102 4.018 4.120 0.000 0.000 0.243 20 V C 2.366 178.571 176.094 0.185 0.000 1.035 20 V CA 1.949 64.396 62.300 0.245 0.000 1.035 20 V CB -0.506 31.529 31.823 0.353 0.000 0.673 20 V HN 0.522 nan 8.190 nan 0.000 0.457 21 R N -0.151 120.467 120.500 0.198 0.000 2.334 21 R HA 0.325 4.666 4.340 0.000 0.000 0.212 21 R C 1.239 177.598 176.300 0.099 0.000 0.897 21 R CA 0.598 56.779 56.100 0.135 0.000 1.056 21 R CB 0.430 30.810 30.300 0.134 0.000 1.046 21 R HN 0.511 nan 8.270 nan 0.000 0.513 22 G N 1.858 110.718 108.800 0.100 0.000 2.359 22 G HA2 -0.282 3.678 3.960 0.000 0.000 0.298 22 G HA3 -0.282 3.678 3.960 0.000 0.000 0.298 22 G C -0.273 174.659 174.900 0.053 0.000 1.030 22 G CA 0.676 45.818 45.100 0.070 0.000 1.149 22 G HN 0.420 nan 8.290 nan 0.000 0.512 23 S N -0.570 115.162 115.700 0.053 0.000 2.550 23 S HA 0.856 5.326 4.470 0.000 0.000 0.270 23 S C -2.803 171.807 174.600 0.016 0.000 1.145 23 S CA -0.977 57.246 58.200 0.037 0.000 0.852 23 S CB 3.135 66.367 63.200 0.054 0.000 1.119 23 S HN 0.259 nan 8.310 nan 0.000 0.465 24 P HA 0.268 nan 4.420 nan 0.000 0.268 24 P C -0.677 176.587 177.300 -0.060 0.000 1.208 24 P CA -0.037 63.041 63.100 -0.036 0.000 0.777 24 P CB 0.164 31.848 31.700 -0.028 0.000 0.875 25 A N 3.894 126.616 122.820 -0.164 0.000 2.279 25 A HA 0.435 4.755 4.320 0.000 0.000 0.306 25 A C 0.277 177.731 177.584 -0.217 0.000 1.300 25 A CA -0.610 51.234 52.037 -0.322 0.000 0.925 25 A CB -0.635 17.869 19.000 -0.826 0.000 1.152 25 A HN 0.449 nan 8.150 nan 0.000 0.544 26 I N 2.150 122.700 120.570 -0.033 0.000 2.396 26 I HA 0.166 4.337 4.170 0.000 0.000 0.292 26 I C 0.679 176.821 176.117 0.041 0.000 0.999 26 I CA -0.229 61.074 61.300 0.005 0.000 1.310 26 I CB 0.934 38.953 38.000 0.032 0.000 1.404 26 I HN 0.849 nan 8.210 nan 0.000 0.496 27 N N 3.475 122.172 118.700 -0.006 0.000 2.738 27 N HA -0.149 4.592 4.740 0.000 0.000 0.249 27 N C -1.150 174.364 175.510 0.007 0.000 1.047 27 N CA 0.256 53.306 53.050 -0.000 0.000 0.707 27 N CB -0.564 37.934 38.487 0.018 0.000 0.937 27 N HN 0.290 nan 8.380 nan 0.000 0.545 28 V N 0.557 120.438 119.914 -0.054 0.000 2.407 28 V HA 0.693 4.814 4.120 0.000 0.000 0.278 28 V C 0.985 177.038 176.094 -0.068 0.000 1.037 28 V CA -0.447 61.808 62.300 -0.075 0.000 0.900 28 V CB 1.309 33.003 31.823 -0.215 0.000 0.983 28 V HN 0.452 nan 8.190 nan 0.000 0.459 29 A N 5.318 128.123 122.820 -0.025 0.000 2.409 29 A HA 0.634 4.955 4.320 0.000 0.000 0.262 29 A C -0.367 177.198 177.584 -0.030 0.000 1.113 29 A CA -0.175 51.843 52.037 -0.031 0.000 0.790 29 A CB 0.423 19.459 19.000 0.060 0.000 1.046 29 A HN 0.715 nan 8.150 nan 0.000 0.496 30 V N 3.835 123.669 119.914 -0.134 0.000 2.588 30 V HA 0.410 4.530 4.120 0.000 0.000 0.304 30 V C -0.933 174.990 176.094 -0.286 0.000 1.042 30 V CA -0.502 61.728 62.300 -0.117 0.000 0.877 30 V CB 1.662 33.406 31.823 -0.132 0.000 0.996 30 V HN 1.007 nan 8.190 nan 0.000 0.425 31 H N 1.866 120.871 119.070 -0.109 0.000 2.600 31 H HA 0.750 5.307 4.556 0.001 0.000 0.357 31 H C -0.721 174.435 175.328 -0.288 0.000 1.106 31 H CA -0.514 55.387 56.048 -0.245 0.000 1.193 31 H CB 2.148 31.750 29.762 -0.267 0.000 1.594 31 H HN 0.451 nan 8.280 nan 0.000 0.526 32 V N 4.152 123.901 119.914 -0.276 0.000 2.513 32 V HA 0.441 4.561 4.120 0.000 0.000 0.299 32 V C -0.839 175.123 176.094 -0.221 0.000 1.035 32 V CA -0.695 61.554 62.300 -0.085 0.000 0.889 32 V CB 0.942 32.865 31.823 0.166 0.000 0.988 32 V HN 0.540 nan 8.190 nan 0.000 0.440 33 F N 2.430 122.465 119.950 0.141 0.000 2.563 33 F HA 0.680 5.208 4.527 0.001 0.000 0.316 33 F C 0.102 175.992 175.800 0.150 0.000 1.076 33 F CA -0.797 57.315 58.000 0.186 0.000 0.921 33 F CB 1.894 40.961 39.000 0.113 0.000 1.209 33 F HN 0.331 nan 8.300 nan 0.000 0.462 34 R N 2.183 122.848 120.500 0.274 0.000 2.407 34 R HA 0.340 4.680 4.340 0.000 0.000 0.303 34 R C -0.517 175.819 176.300 0.061 0.000 0.981 34 R CA -0.765 55.244 56.100 -0.152 0.000 0.905 34 R CB 1.061 31.087 30.300 -0.457 0.000 1.099 34 R HN 0.596 nan 8.270 nan 0.000 0.459 35 K N 2.848 123.143 120.400 -0.176 0.000 2.383 35 K HA 0.148 4.468 4.320 0.000 0.000 0.286 35 K C -0.686 175.704 176.600 -0.350 0.000 1.051 35 K CA 0.025 55.987 56.287 -0.542 0.000 0.974 35 K CB 1.030 33.041 32.500 -0.815 0.000 0.968 35 K HN 0.712 nan 8.250 nan 0.000 0.475 36 A N 3.174 125.822 122.820 -0.287 0.000 2.322 36 A HA 0.373 4.693 4.320 0.000 0.000 0.269 36 A C 1.204 178.664 177.584 -0.208 0.000 1.094 36 A CA 0.359 52.282 52.037 -0.189 0.000 0.807 36 A CB 0.823 19.750 19.000 -0.121 0.000 1.047 36 A HN 0.891 nan 8.150 nan 0.000 0.487 37 A N 0.971 123.702 122.820 -0.149 0.000 1.986 37 A HA -0.013 4.307 4.320 0.000 0.000 0.220 37 A C 1.650 179.156 177.584 -0.130 0.000 1.171 37 A CA 2.524 54.482 52.037 -0.132 0.000 0.640 37 A CB -1.383 17.560 19.000 -0.094 0.000 0.811 37 A HN 1.222 nan 8.150 nan 0.000 0.451 38 D N -2.062 118.263 120.400 -0.124 0.000 2.358 38 D HA 0.311 4.952 4.640 0.000 0.000 0.241 38 D C 0.858 177.062 176.300 -0.161 0.000 1.094 38 D CA 1.753 55.681 54.000 -0.119 0.000 0.907 38 D CB -1.488 nan 40.800 nan 0.000 0.893 38 D HN 1.484 nan 8.370 nan 0.000 0.528 39 D N -1.528 118.735 120.400 -0.228 0.000 3.099 39 D HA -0.097 4.544 4.640 0.000 0.000 0.213 39 D C 0.826 176.883 176.300 -0.404 0.000 1.121 39 D CA 1.896 55.713 54.000 -0.304 0.000 0.951 39 D CB -2.625 nan 40.800 nan 0.000 1.102 39 D HN 1.308 nan 8.370 nan 0.000 0.423 40 T N -4.415 109.911 114.554 -0.380 0.000 2.949 40 T HA 0.618 4.969 4.350 0.000 0.000 0.287 40 T C -0.443 173.995 174.700 -0.437 0.000 1.034 40 T CA -0.625 61.247 62.100 -0.381 0.000 1.018 40 T CB 1.607 70.382 68.868 -0.154 0.000 1.135 40 T HN 0.657 nan 8.240 nan 0.000 0.532 41 W N 1.291 122.540 121.300 -0.086 0.000 2.308 41 W HA 0.450 5.109 4.660 -0.001 0.000 0.311 41 W C 0.255 176.835 176.519 0.101 0.000 1.088 41 W CA -0.734 56.579 57.345 -0.054 0.000 1.309 41 W CB 0.675 29.975 29.460 -0.267 0.000 1.229 41 W HN 0.646 nan 8.180 nan 0.000 0.427 42 E N 4.770 125.197 120.200 0.379 0.000 2.283 42 E HA 0.198 4.548 4.350 0.000 0.000 0.278 42 E C -2.080 174.816 176.600 0.493 0.000 1.027 42 E CA -1.976 54.629 56.400 0.340 0.000 0.843 42 E CB 0.644 30.468 29.700 0.206 0.000 1.062 42 E HN -0.041 nan 8.360 nan 0.000 0.401 43 P HA -0.090 nan 4.420 nan 0.000 0.266 43 P C -0.787 176.618 177.300 0.175 0.000 1.195 43 P CA 0.453 63.629 63.100 0.126 0.000 0.768 43 P CB 0.387 32.129 31.700 0.071 0.000 0.838 44 F N 2.291 122.192 119.950 -0.081 0.000 2.421 44 F HA 0.590 5.117 4.527 -0.000 0.000 0.270 44 F C -0.245 175.544 175.800 -0.018 0.000 0.894 44 F CA 0.465 58.479 58.000 0.023 0.000 1.128 44 F CB 0.307 39.394 39.000 0.146 0.000 1.011 44 F HN 0.382 nan 8.300 nan 0.000 0.788 45 A N -0.004 122.776 122.820 -0.067 0.000 2.606 45 A HA 0.727 5.047 4.320 0.000 0.000 0.293 45 A C -1.074 176.401 177.584 -0.181 0.000 1.082 45 A CA 0.128 52.061 52.037 -0.173 0.000 0.685 45 A CB 0.949 19.871 19.000 -0.130 0.000 1.284 45 A HN 0.596 nan 8.150 nan 0.000 0.408 46 S N -0.654 114.914 115.700 -0.221 0.000 2.615 46 S HA 0.975 5.445 4.470 0.000 0.000 0.269 46 S C -0.234 174.207 174.600 -0.265 0.000 1.161 46 S CA -0.046 57.954 58.200 -0.333 0.000 0.817 46 S CB 1.123 63.990 63.200 -0.554 0.000 1.131 46 S HN 2.678 nan 8.310 nan 0.000 0.467 47 G N 0.241 108.863 108.800 -0.297 0.000 2.342 47 G HA2 0.508 4.468 3.960 0.000 0.000 0.297 47 G HA3 0.508 4.468 3.960 0.000 0.000 0.297 47 G C -2.354 172.436 174.900 -0.183 0.000 1.313 47 G CA -0.882 44.098 45.100 -0.199 0.000 0.830 47 G HN 0.649 nan 8.290 nan 0.000 0.506 48 K N 1.037 121.364 120.400 -0.121 0.000 2.270 48 K HA 0.540 4.860 4.320 0.000 0.000 0.255 48 K C 0.257 176.806 176.600 -0.085 0.000 0.936 48 K CA -0.481 55.750 56.287 -0.094 0.000 0.809 48 K CB 1.833 34.296 32.500 -0.062 0.000 1.131 48 K HN 0.869 nan 8.250 nan 0.000 0.427 49 T N -0.485 114.013 114.554 -0.093 0.000 2.946 49 T HA 0.006 4.356 4.350 0.000 0.000 0.311 49 T C 0.920 175.585 174.700 -0.057 0.000 1.063 49 T CA -0.436 61.609 62.100 -0.092 0.000 1.139 49 T CB 0.554 69.350 68.868 -0.120 0.000 0.994 49 T HN 0.570 nan 8.240 nan 0.000 0.547 50 S N 2.036 117.712 115.700 -0.040 0.000 2.632 50 S HA 0.216 4.686 4.470 0.000 0.000 0.267 50 S C 1.202 175.793 174.600 -0.015 0.000 1.193 50 S CA -0.773 57.418 58.200 -0.015 0.000 1.003 50 S CB 0.415 63.622 63.200 0.012 0.000 1.073 50 S HN 0.728 nan 8.310 nan 0.000 0.553 51 E N 0.814 121.012 120.200 -0.005 0.000 2.265 51 E HA -0.075 4.276 4.350 0.000 0.000 0.196 51 E C 1.766 178.364 176.600 -0.003 0.000 0.996 51 E CA 1.394 57.793 56.400 -0.002 0.000 0.832 51 E CB -0.549 29.152 29.700 0.001 0.000 0.756 51 E HN 0.745 nan 8.360 nan 0.000 0.491 52 S N -1.077 114.623 115.700 -0.000 0.000 2.622 52 S HA 0.334 4.804 4.470 0.000 0.000 0.236 52 S C 1.295 175.884 174.600 -0.018 0.000 0.956 52 S CA 0.325 58.525 58.200 -0.000 0.000 0.971 52 S CB 0.226 63.436 63.200 0.017 0.000 0.782 52 S HN 0.227 nan 8.310 nan 0.000 0.468 53 G N 0.551 109.327 108.800 -0.041 0.000 2.179 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 53 G C -0.304 174.537 174.900 -0.098 0.000 1.010 53 G CA 0.346 45.398 45.100 -0.081 0.000 0.736 53 G HN 0.639 nan 8.290 nan 0.000 0.513 54 E N -1.258 118.895 120.200 -0.078 0.000 2.244 54 E HA 0.725 5.076 4.350 0.000 0.000 0.266 54 E C -0.939 175.553 176.600 -0.179 0.000 0.914 54 E CA -1.123 55.188 56.400 -0.148 0.000 0.794 54 E CB 2.243 31.897 29.700 -0.078 0.000 1.210 54 E HN 0.172 nan 8.360 nan 0.000 0.414 55 L N 2.477 123.508 121.223 -0.321 0.000 2.406 55 L HA 0.383 4.724 4.340 0.000 0.000 0.270 55 L C -1.598 175.053 176.870 -0.364 0.000 0.982 55 L CA -0.177 54.519 54.840 -0.239 0.000 0.843 55 L CB 0.810 42.762 42.059 -0.178 0.000 1.225 55 L HN 0.581 nan 8.230 nan 0.000 0.412 56 H N 2.544 121.572 119.070 -0.070 0.000 2.737 56 H HA 0.754 5.310 4.556 0.001 0.000 0.358 56 H C 0.798 176.083 175.328 -0.073 0.000 1.187 56 H CA -0.200 55.807 56.048 -0.068 0.000 1.221 56 H CB 1.750 31.479 29.762 -0.056 0.000 1.799 56 H HN 0.737 nan 8.280 nan 0.000 0.568 57 G N 0.174 109.013 108.800 0.064 0.000 2.160 57 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 57 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 57 G C 0.782 175.653 174.900 -0.049 0.000 1.008 57 G CA 0.634 45.733 45.100 -0.001 0.000 0.724 57 G HN 0.495 nan 8.290 nan 0.000 0.514 58 L N -0.222 120.959 121.223 -0.070 0.000 1.994 58 L HA 0.089 4.429 4.340 0.000 0.000 0.208 58 L C 2.061 178.863 176.870 -0.114 0.000 1.071 58 L CA 2.184 56.966 54.840 -0.097 0.000 0.745 58 L CB -0.525 41.480 42.059 -0.090 0.000 0.892 58 L HN 0.561 nan 8.230 nan 0.000 0.431 59 T N -3.685 110.817 114.554 -0.087 0.000 2.645 59 T HA 0.563 4.913 4.350 0.000 0.000 0.273 59 T C -0.285 174.406 174.700 -0.016 0.000 0.960 59 T CA -0.361 61.708 62.100 -0.053 0.000 1.051 59 T CB 1.693 70.618 68.868 0.094 0.000 1.366 59 T HN 0.177 nan 8.240 nan 0.000 0.536 60 T N -3.616 110.966 114.554 0.047 0.000 2.887 60 T HA 0.738 5.088 4.350 0.000 0.000 0.292 60 T C 1.238 176.016 174.700 0.131 0.000 1.087 60 T CA -0.068 62.068 62.100 0.060 0.000 1.009 60 T CB 0.970 69.865 68.868 0.045 0.000 1.203 60 T HN 0.742 nan 8.240 nan 0.000 0.518 61 E N -0.043 120.228 120.200 0.118 0.000 2.110 61 E HA -0.003 4.347 4.350 0.000 0.000 0.193 61 E C 2.290 178.992 176.600 0.169 0.000 0.988 61 E CA 2.225 58.722 56.400 0.161 0.000 0.804 61 E CB -1.742 28.028 29.700 0.117 0.000 0.745 61 E HN 0.992 nan 8.360 nan 0.000 0.458 62 E N -0.014 120.262 120.200 0.127 0.000 2.038 62 E HA -0.132 4.219 4.350 0.000 0.000 0.195 62 E C 2.238 178.930 176.600 0.153 0.000 1.000 62 E CA 2.586 59.054 56.400 0.113 0.000 0.803 62 E CB -1.212 28.535 29.700 0.079 0.000 0.750 62 E HN 0.894 nan 8.360 nan 0.000 0.448 63 E N -0.962 119.354 120.200 0.193 0.000 2.299 63 E HA 0.240 4.590 4.350 0.000 0.000 0.193 63 E C 1.109 177.979 176.600 0.451 0.000 0.998 63 E CA 0.360 56.924 56.400 0.272 0.000 0.851 63 E CB -0.284 29.542 29.700 0.210 0.000 0.795 63 E HN 0.543 nan 8.360 nan 0.000 0.492 64 F N 2.127 122.218 119.950 0.236 0.000 2.626 64 F HA 0.326 4.853 4.527 0.000 0.000 0.353 64 F C 0.549 176.430 175.800 0.135 0.000 1.230 64 F CA -1.551 56.560 58.000 0.186 0.000 1.298 64 F CB -0.258 38.789 39.000 0.077 0.000 1.670 64 F HN 0.077 nan 8.300 nan 0.000 0.633 65 V N 0.396 120.312 119.914 0.004 0.000 3.083 65 V HA 0.340 4.460 4.120 0.000 0.000 0.306 65 V C 0.468 176.469 176.094 -0.155 0.000 1.077 65 V CA -1.199 61.075 62.300 -0.044 0.000 1.073 65 V CB 0.700 32.538 31.823 0.024 0.000 1.081 65 V HN 0.443 nan 8.190 nan 0.000 0.474 66 E N 1.357 121.495 120.200 -0.104 0.000 2.508 66 E HA 0.419 4.769 4.350 0.000 0.000 0.266 66 E C 0.427 176.969 176.600 -0.097 0.000 1.010 66 E CA 1.170 57.515 56.400 -0.091 0.000 0.955 66 E CB 0.286 29.961 29.700 -0.042 0.000 0.946 66 E HN 1.269 nan 8.360 nan 0.000 0.454 67 G N 1.355 110.098 108.800 -0.096 0.000 2.337 67 G HA2 0.204 4.165 3.960 0.000 0.000 0.298 67 G HA3 0.204 4.165 3.960 0.000 0.000 0.298 67 G C -1.370 173.386 174.900 -0.240 0.000 1.335 67 G CA -1.114 43.853 45.100 -0.221 0.000 0.875 67 G HN 0.384 nan 8.290 nan 0.000 0.579 68 I N 0.734 121.096 120.570 -0.347 0.000 2.331 68 I HA 0.482 4.653 4.170 0.000 0.000 0.292 68 I C -0.802 175.093 176.117 -0.370 0.000 0.998 68 I CA -0.620 60.537 61.300 -0.238 0.000 1.267 68 I CB 1.154 39.095 38.000 -0.098 0.000 1.386 68 I HN 0.395 nan 8.210 nan 0.000 0.476 69 Y N 4.867 124.916 120.300 -0.417 0.000 2.468 69 Y HA 0.498 5.048 4.550 0.001 0.000 0.342 69 Y C -0.044 175.618 175.900 -0.397 0.000 1.021 69 Y CA -0.921 56.938 58.100 -0.402 0.000 1.079 69 Y CB 1.828 39.883 38.460 -0.676 0.000 1.226 69 Y HN 0.401 nan 8.280 nan 0.000 0.460 70 K N 1.759 122.041 120.400 -0.197 0.000 2.292 70 K HA 0.773 5.093 4.320 0.000 0.000 0.257 70 K C -2.038 174.564 176.600 0.004 0.000 0.940 70 K CA -0.615 55.476 56.287 -0.326 0.000 0.811 70 K CB 1.329 33.150 32.500 -1.133 0.000 1.120 70 K HN 0.497 nan 8.250 nan 0.000 0.428 71 V N 3.441 123.410 119.914 0.092 0.000 2.417 71 V HA 0.350 4.471 4.120 0.000 0.000 0.291 71 V C -0.623 175.501 176.094 0.051 0.000 1.024 71 V CA -0.692 61.678 62.300 0.116 0.000 0.861 71 V CB 1.224 33.142 31.823 0.157 0.000 0.985 71 V HN 0.903 nan 8.190 nan 0.000 0.436 72 E N 4.339 124.575 120.200 0.060 0.000 2.191 72 E HA 0.619 4.970 4.350 0.000 0.000 0.263 72 E C -1.481 175.119 176.600 0.001 0.000 0.881 72 E CA -0.668 55.725 56.400 -0.012 0.000 0.757 72 E CB 1.582 31.278 29.700 -0.006 0.000 1.147 72 E HN 0.668 nan 8.360 nan 0.000 0.414 73 I N 3.981 124.532 120.570 -0.031 0.000 2.330 73 I HA 0.166 4.336 4.170 0.000 0.000 0.289 73 I C -0.634 175.488 176.117 0.008 0.000 1.001 73 I CA -0.736 60.541 61.300 -0.039 0.000 1.193 73 I CB 1.467 39.400 38.000 -0.111 0.000 1.345 73 I HN 0.422 nan 8.210 nan 0.000 0.461 74 D N 5.126 125.549 120.400 0.038 0.000 2.545 74 D HA 0.012 4.652 4.640 0.000 0.000 0.227 74 D C 1.588 177.937 176.300 0.081 0.000 1.150 74 D CA 0.123 54.176 54.000 0.088 0.000 1.046 74 D CB 0.425 41.288 40.800 0.104 0.000 1.098 74 D HN 0.635 nan 8.370 nan 0.000 0.502 75 T N -1.731 112.881 114.554 0.097 0.000 2.985 75 T HA -0.130 4.221 4.350 0.000 0.000 0.266 75 T C 1.704 176.565 174.700 0.269 0.000 1.076 75 T CA 0.470 62.645 62.100 0.125 0.000 1.135 75 T CB 0.253 69.224 68.868 0.170 0.000 0.890 75 T HN 0.188 nan 8.240 nan 0.000 0.480 76 K N 1.173 121.720 120.400 0.244 0.000 2.026 76 K HA -0.072 4.248 4.320 0.000 0.000 0.208 76 K C 2.518 179.234 176.600 0.193 0.000 1.048 76 K CA 1.483 57.915 56.287 0.242 0.000 0.929 76 K CB -0.311 32.273 32.500 0.141 0.000 0.713 76 K HN 0.344 nan 8.250 nan 0.000 0.439 77 S N 0.152 115.934 115.700 0.136 0.000 2.368 77 S HA -0.186 4.284 4.470 0.000 0.000 0.225 77 S C 1.605 176.243 174.600 0.062 0.000 1.030 77 S CA 1.329 59.583 58.200 0.091 0.000 0.999 77 S CB -0.517 62.729 63.200 0.077 0.000 0.844 77 S HN 0.443 nan 8.310 nan 0.000 0.459 78 Y N 0.867 121.122 120.300 -0.075 0.000 2.128 78 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 78 Y C 1.857 177.631 175.900 -0.210 0.000 1.154 78 Y CA 1.364 59.332 58.100 -0.219 0.000 1.149 78 Y CB -0.535 37.689 38.460 -0.393 0.000 0.976 78 Y HN 0.279 nan 8.280 nan 0.000 0.505 79 W N 0.609 121.903 121.300 -0.009 0.000 2.409 79 W HA -0.110 4.550 4.660 -0.000 0.000 0.299 79 W C 2.320 178.786 176.519 -0.090 0.000 1.203 79 W CA 0.686 57.984 57.345 -0.077 0.000 1.298 79 W CB -0.209 29.290 29.460 0.065 0.000 1.127 79 W HN -0.215 nan 8.180 nan 0.000 0.528 80 K N 0.521 121.024 120.400 0.172 0.000 2.074 80 K HA -0.158 4.162 4.320 0.000 0.000 0.209 80 K C 2.027 178.643 176.600 0.026 0.000 1.048 80 K CA 1.679 58.021 56.287 0.092 0.000 0.926 80 K CB -1.247 31.297 32.500 0.074 0.000 0.713 80 K HN 0.190 nan 8.250 nan 0.000 0.444 81 A N 0.649 123.449 122.820 -0.033 0.000 2.067 81 A HA -0.035 4.285 4.320 0.000 0.000 0.219 81 A C 1.982 179.516 177.584 -0.083 0.000 1.158 81 A CA 0.845 52.844 52.037 -0.063 0.000 0.661 81 A CB -0.369 18.576 19.000 -0.091 0.000 0.801 81 A HN 0.221 nan 8.150 nan 0.000 0.452 82 L N -1.068 120.087 121.223 -0.113 0.000 2.591 82 L HA 0.210 4.550 4.340 0.000 0.000 0.228 82 L C 1.530 178.415 176.870 0.026 0.000 1.133 82 L CA 0.426 55.225 54.840 -0.068 0.000 0.880 82 L CB -0.350 41.634 42.059 -0.125 0.000 1.033 82 L HN 0.528 nan 8.230 nan 0.000 0.450 83 G N 1.322 110.145 108.800 0.039 0.000 2.160 83 G HA2 -0.290 3.670 3.960 0.000 0.000 0.251 83 G HA3 -0.290 3.670 3.960 0.000 0.000 0.251 83 G C -0.028 174.918 174.900 0.077 0.000 1.008 83 G CA 0.061 45.193 45.100 0.052 0.000 0.724 83 G HN 0.338 nan 8.290 nan 0.000 0.514 84 I N 1.255 121.900 120.570 0.125 0.000 2.465 84 I HA 0.457 4.627 4.170 0.000 0.000 0.291 84 I C 0.668 176.847 176.117 0.103 0.000 1.014 84 I CA -0.669 60.701 61.300 0.117 0.000 1.093 84 I CB 2.134 40.237 38.000 0.172 0.000 1.267 84 I HN 0.264 nan 8.210 nan 0.000 0.431 85 S N 7.232 122.966 115.700 0.057 0.000 2.465 85 S HA 0.580 5.051 4.470 0.000 0.000 0.279 85 S C -2.458 172.137 174.600 -0.008 0.000 1.201 85 S CA -1.018 57.214 58.200 0.053 0.000 1.053 85 S CB 0.617 63.856 63.200 0.064 0.000 0.953 85 S HN 0.327 nan 8.310 nan 0.000 0.488 86 P HA 0.389 nan 4.420 nan 0.000 0.285 86 P C 0.060 177.179 177.300 -0.301 0.000 1.280 86 P CA -0.925 62.063 63.100 -0.187 0.000 0.862 86 P CB 0.851 32.582 31.700 0.053 0.000 1.153 87 F N 0.518 120.046 119.950 -0.703 0.000 2.188 87 F HA 0.110 4.638 4.527 0.001 0.000 0.289 87 F C 0.829 176.337 175.800 -0.487 0.000 1.082 87 F CA 0.811 58.326 58.000 -0.807 0.000 1.282 87 F CB -0.511 37.723 39.000 -1.276 0.000 1.060 87 F HN 0.273 nan 8.300 nan 0.000 0.493 88 H N 0.944 119.965 119.070 -0.082 0.000 2.629 88 H HA 0.116 4.672 4.556 0.000 0.000 0.357 88 H C 1.260 176.499 175.328 -0.149 0.000 1.121 88 H CA 0.057 56.047 56.048 -0.097 0.000 1.406 88 H CB 0.616 30.482 29.762 0.173 0.000 1.456 88 H HN 0.112 nan 8.280 nan 0.000 0.579 89 E N 1.793 121.903 120.200 -0.151 0.000 2.110 89 E HA -0.100 4.250 4.350 0.000 0.000 0.193 89 E C 0.406 176.984 176.600 -0.036 0.000 0.988 89 E CA 1.322 57.630 56.400 -0.153 0.000 0.804 89 E CB 0.054 29.602 29.700 -0.252 0.000 0.745 89 E HN 0.808 nan 8.360 nan 0.000 0.458 90 H N -3.593 115.527 119.070 0.082 0.000 2.894 90 H HA 0.572 5.128 4.556 -0.000 0.000 0.282 90 H C -1.518 173.759 175.328 -0.085 0.000 1.448 90 H CA -0.671 55.384 56.048 0.011 0.000 1.158 90 H CB 0.655 30.415 29.762 -0.003 0.000 1.818 90 H HN -0.046 nan 8.280 nan 0.000 0.493 91 A N 1.321 124.126 122.820 -0.026 0.000 2.318 91 A HA 0.501 4.821 4.320 0.000 0.000 0.324 91 A C -0.495 177.063 177.584 -0.042 0.000 1.170 91 A CA -0.745 51.075 52.037 -0.361 0.000 0.810 91 A CB 1.015 19.342 19.000 -1.121 0.000 1.198 91 A HN 0.571 nan 8.150 nan 0.000 0.484 92 E N 1.846 122.098 120.200 0.087 0.000 2.222 92 E HA 0.552 4.902 4.350 0.000 0.000 0.267 92 E C -1.385 175.273 176.600 0.096 0.000 0.884 92 E CA -0.886 55.558 56.400 0.073 0.000 0.764 92 E CB 2.214 31.955 29.700 0.069 0.000 1.169 92 E HN 0.237 nan 8.360 nan 0.000 0.413 93 V N 2.466 122.435 119.914 0.092 0.000 2.409 93 V HA 0.284 4.404 4.120 0.000 0.000 0.291 93 V C -0.403 175.834 176.094 0.238 0.000 1.020 93 V CA -0.812 61.589 62.300 0.169 0.000 0.848 93 V CB 1.681 33.594 31.823 0.150 0.000 0.990 93 V HN 0.495 nan 8.190 nan 0.000 0.430 94 V N 6.733 126.797 119.914 0.251 0.000 2.444 94 V HA 0.708 4.829 4.120 0.000 0.000 0.294 94 V C -0.540 175.762 176.094 0.347 0.000 1.022 94 V CA -0.475 61.955 62.300 0.217 0.000 0.850 94 V CB 1.106 33.008 31.823 0.132 0.000 0.992 94 V HN 0.819 nan 8.190 nan 0.000 0.426 95 F N 1.273 121.299 119.950 0.127 0.000 2.685 95 F HA 0.835 5.362 4.527 0.000 0.000 0.315 95 F C -0.428 175.452 175.800 0.133 0.000 1.126 95 F CA -1.062 57.010 58.000 0.120 0.000 0.950 95 F CB 1.492 40.555 39.000 0.104 0.000 1.360 95 F HN 0.192 nan 8.300 nan 0.000 0.469 96 T N 1.682 116.372 114.554 0.227 0.000 2.771 96 T HA 0.725 5.076 4.350 0.000 0.000 0.281 96 T C -0.354 174.471 174.700 0.210 0.000 0.982 96 T CA -0.335 61.826 62.100 0.103 0.000 0.978 96 T CB 1.174 70.098 68.868 0.094 0.000 0.930 96 T HN 0.909 nan 8.240 nan 0.000 0.447 97 A N 4.115 126.969 122.820 0.058 0.000 2.260 97 A HA 0.679 5.000 4.320 0.000 0.000 0.308 97 A C 0.239 177.852 177.584 0.048 0.000 1.254 97 A CA -0.744 51.300 52.037 0.012 0.000 0.874 97 A CB -0.052 18.669 19.000 -0.466 0.000 1.153 97 A HN 0.958 nan 8.150 nan 0.000 0.527 98 N N 0.491 119.291 118.700 0.167 0.000 0.000 98 N HA 0.461 5.202 4.740 0.000 0.000 0.000 98 N C -0.684 174.907 175.510 0.135 0.000 0.000 98 N CA -0.727 52.384 53.050 0.103 0.000 0.000 98 N CB 1.262 39.796 38.487 0.078 0.000 0.000 98 N HN 0.164 nan 8.380 nan 0.000 0.000 99 D N -0.608 119.845 120.400 0.089 0.000 2.395 99 D HA 0.214 4.854 4.640 0.000 0.000 0.213 99 D C -0.190 176.151 176.300 0.067 0.000 1.110 99 D CA 0.125 54.177 54.000 0.086 0.000 0.835 99 D CB 0.242 41.080 40.800 0.063 0.000 0.965 99 D HN 0.406 nan 8.370 nan 0.000 0.505 104 R N 1.049 121.482 120.500 -0.112 0.000 2.312 104 R HA 0.572 4.912 4.340 0.000 0.000 0.311 104 R C -1.271 174.912 176.300 -0.194 0.000 1.004 104 R CA -0.198 55.865 56.100 -0.061 0.000 0.902 104 R CB 0.044 30.319 30.300 -0.041 0.000 1.073 104 R HN 0.439 nan 8.270 nan 0.000 0.457 105 Y N 0.789 121.053 120.300 -0.059 0.000 2.328 105 Y HA 0.426 4.976 4.550 0.001 0.000 0.337 105 Y C 0.369 176.186 175.900 -0.138 0.000 0.966 105 Y CA -0.447 57.591 58.100 -0.103 0.000 1.136 105 Y CB 2.528 40.919 38.460 -0.114 0.000 1.170 105 Y HN 0.640 nan 8.280 nan 0.000 0.470 106 T N 5.257 119.802 114.554 -0.015 0.000 2.771 106 T HA 0.480 4.831 4.350 0.000 0.000 0.281 106 T C -0.428 174.228 174.700 -0.074 0.000 0.982 106 T CA -0.548 61.520 62.100 -0.054 0.000 0.978 106 T CB 0.582 69.416 68.868 -0.056 0.000 0.930 106 T HN 0.246 nan 8.240 nan 0.000 0.447 107 I N 3.294 123.807 120.570 -0.095 0.000 2.328 107 I HA 0.542 4.712 4.170 0.000 0.000 0.287 107 I C 0.376 176.444 176.117 -0.081 0.000 1.012 107 I CA -0.997 60.241 61.300 -0.104 0.000 1.195 107 I CB 0.502 38.432 38.000 -0.116 0.000 1.350 107 I HN 0.681 nan 8.210 nan 0.000 0.464 108 A N 5.603 128.387 122.820 -0.060 0.000 2.324 108 A HA 0.930 5.250 4.320 0.000 0.000 0.330 108 A C -0.357 177.212 177.584 -0.025 0.000 1.165 108 A CA -0.501 51.507 52.037 -0.049 0.000 0.813 108 A CB 1.398 20.375 19.000 -0.037 0.000 1.197 108 A HN 0.797 nan 8.150 nan 0.000 0.484 109 A N 1.517 124.318 122.820 -0.032 0.000 2.374 109 A HA 0.659 4.979 4.320 0.000 0.000 0.305 109 A C -1.327 176.261 177.584 0.006 0.000 1.053 109 A CA -0.408 51.627 52.037 -0.002 0.000 0.726 109 A CB 1.137 20.103 19.000 -0.057 0.000 1.229 109 A HN 1.455 nan 8.150 nan 0.000 0.431 110 L N 3.270 124.535 121.223 0.070 0.000 2.305 110 L HA 0.672 5.012 4.340 0.000 0.000 0.284 110 L C -1.189 175.781 176.870 0.166 0.000 1.013 110 L CA -0.228 54.664 54.840 0.087 0.000 0.819 110 L CB 0.895 43.006 42.059 0.086 0.000 1.227 110 L HN 0.621 nan 8.230 nan 0.000 0.417 111 L N 4.402 125.737 121.223 0.187 0.000 2.307 111 L HA 0.675 5.015 4.340 0.000 0.000 0.284 111 L C -0.102 177.098 176.870 0.550 0.000 1.023 111 L CA -0.372 54.689 54.840 0.368 0.000 0.810 111 L CB 1.714 43.950 42.059 0.294 0.000 1.231 111 L HN 0.610 nan 8.230 nan 0.000 0.423 112 S N 2.021 118.011 115.700 0.484 0.000 2.599 112 S HA 0.445 4.915 4.470 0.000 0.000 0.287 112 S C -2.007 172.566 174.600 -0.044 0.000 1.105 112 S CA -1.043 57.309 58.200 0.253 0.000 0.899 112 S CB 2.338 65.622 63.200 0.140 0.000 1.100 112 S HN 0.361 nan 8.310 nan 0.000 0.482 113 P HA -0.106 nan 4.420 nan 0.000 0.216 113 P C 0.136 177.353 177.300 -0.140 0.000 1.154 113 P CA 1.549 64.227 63.100 -0.704 0.000 0.865 113 P CB 0.033 31.431 31.700 -0.503 0.000 0.789 114 Y N -2.031 118.237 120.300 -0.054 0.000 2.636 114 Y HA 0.473 5.024 4.550 0.000 0.000 0.260 114 Y C 0.555 176.520 175.900 0.109 0.000 1.177 114 Y CA -0.106 57.999 58.100 0.008 0.000 1.209 114 Y CB 0.544 38.920 38.460 -0.141 0.000 1.166 114 Y HN -0.178 nan 8.280 nan 0.000 0.531 115 S N 0.285 116.172 115.700 0.311 0.000 2.548 115 S HA 0.580 5.050 4.470 0.000 0.000 0.278 115 S C -1.732 172.986 174.600 0.197 0.000 1.150 115 S CA -0.551 57.756 58.200 0.178 0.000 0.907 115 S CB 0.425 63.678 63.200 0.089 0.000 1.108 115 S HN 0.210 nan 8.310 nan 0.000 0.459 116 Y N 0.765 121.074 120.300 0.016 0.000 2.588 116 Y HA 0.856 5.406 4.550 -0.000 0.000 0.343 116 Y C -0.528 175.372 175.900 -0.001 0.000 1.065 116 Y CA -0.883 57.225 58.100 0.013 0.000 1.038 116 Y CB 1.000 39.444 38.460 -0.028 0.000 1.297 116 Y HN 0.611 nan 8.280 nan 0.000 0.467 117 S N 0.596 116.412 115.700 0.194 0.000 2.600 117 S HA 0.834 5.304 4.470 0.000 0.000 0.300 117 S C -0.992 173.729 174.600 0.202 0.000 1.087 117 S CA -0.592 57.680 58.200 0.119 0.000 0.965 117 S CB 1.965 65.193 63.200 0.046 0.000 1.089 117 S HN 1.073 nan 8.310 nan 0.000 0.496 118 T N 0.890 115.532 114.554 0.145 0.000 2.916 118 T HA 0.703 5.053 4.350 0.000 0.000 0.298 118 T C -1.318 173.413 174.700 0.051 0.000 1.031 118 T CA -0.233 61.932 62.100 0.109 0.000 0.993 118 T CB 1.554 70.503 68.868 0.136 0.000 1.045 118 T HN 0.798 nan 8.240 nan 0.000 0.454 119 T N 2.872 117.437 114.554 0.018 0.000 2.900 119 T HA 0.770 5.120 4.350 0.000 0.000 0.295 119 T C -0.844 173.838 174.700 -0.031 0.000 1.044 119 T CA -0.650 61.449 62.100 -0.001 0.000 0.995 119 T CB 1.622 70.490 68.868 -0.001 0.000 1.072 119 T HN 0.868 nan 8.240 nan 0.000 0.473 120 A N 2.032 124.827 122.820 -0.042 0.000 2.304 120 A HA 0.743 5.063 4.320 0.000 0.000 0.323 120 A C -0.559 176.990 177.584 -0.057 0.000 1.195 120 A CA -0.611 51.383 52.037 -0.071 0.000 0.826 120 A CB 0.654 19.597 19.000 -0.095 0.000 1.184 120 A HN 0.673 nan 8.150 nan 0.000 0.496 121 V N 3.679 123.553 119.914 -0.066 0.000 2.334 121 V HA 0.384 4.505 4.120 0.000 0.000 0.281 121 V C -0.444 175.581 176.094 -0.115 0.000 1.016 121 V CA -0.440 61.817 62.300 -0.071 0.000 0.832 121 V CB 1.141 32.931 31.823 -0.055 0.000 0.999 121 V HN 0.604 nan 8.190 nan 0.000 0.439 122 V N 4.863 124.690 119.914 -0.145 0.000 2.378 122 V HA 0.700 4.821 4.120 0.000 0.000 0.288 122 V C 0.360 176.342 176.094 -0.187 0.000 1.016 122 V CA -0.204 61.940 62.300 -0.260 0.000 0.840 122 V CB 1.565 33.200 31.823 -0.313 0.000 0.994 122 V HN 1.005 nan 8.190 nan 0.000 0.431 123 T N 0.000 114.445 114.554 -0.182 0.000 3.816 123 T HA 0.000 4.350 4.350 0.000 0.000 0.228 123 T CA 0.000 62.033 62.100 -0.111 0.000 1.349 123 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658