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 1ksg_1_B DATA FIRST_RESID 4 DATA SEQUENCE KDERAREILR GFKLNWMNLR DAETGKILWQ GTEDLSVPGV EHEARVPKKI DATA SEQUENCE LKCKAVSREL NFSSTEQMEK FRLEQKVYFK GQCLEEWFFE FGFVIPNSTN DATA SEQUENCE TWQSLIXXXX XXXXXXXXXX XXXXXIETKF FDDDLLVSTS RVRLFYV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.607 176.600 0.012 0.000 0.988 4 K CA 0.000 56.294 56.287 0.011 0.000 0.838 4 K CB 0.000 32.506 32.500 0.010 0.000 1.064 5 D N -0.426 119.980 120.400 0.011 0.000 2.475 5 D HA 0.004 4.647 4.640 0.005 0.000 0.306 5 D C 1.079 177.384 176.300 0.009 0.000 1.304 5 D CA -0.132 53.875 54.000 0.011 0.000 0.862 5 D CB 0.113 40.919 40.800 0.010 0.000 1.306 5 D HN -0.010 nan 8.370 nan 0.000 0.494 6 E N 1.009 121.214 120.200 0.008 0.000 2.107 6 E HA -0.027 4.326 4.350 0.005 0.000 0.191 6 E C 1.972 178.575 176.600 0.006 0.000 0.982 6 E CA 0.954 57.358 56.400 0.007 0.000 0.809 6 E CB 0.078 29.782 29.700 0.006 0.000 0.756 6 E HN 0.015 nan 8.360 nan 0.000 0.459 7 R N 0.282 120.786 120.500 0.008 0.000 2.070 7 R HA -0.062 4.281 4.340 0.005 0.000 0.233 7 R C 2.092 178.396 176.300 0.007 0.000 1.137 7 R CA 1.474 57.578 56.100 0.007 0.000 0.945 7 R CB -0.811 29.494 30.300 0.010 0.000 0.845 7 R HN 0.260 nan 8.270 nan 0.000 0.430 8 A N 1.615 124.441 122.820 0.010 0.000 1.892 8 A HA -0.222 4.101 4.320 0.005 0.000 0.218 8 A C 2.325 179.912 177.584 0.005 0.000 1.188 8 A CA 1.754 53.797 52.037 0.010 0.000 0.631 8 A CB -0.718 18.290 19.000 0.014 0.000 0.822 8 A HN 0.377 nan 8.150 nan 0.000 0.447 9 R N -0.047 120.456 120.500 0.005 0.000 2.105 9 R HA -0.178 4.165 4.340 0.005 0.000 0.239 9 R C 1.934 178.236 176.300 0.003 0.000 1.135 9 R CA 1.851 57.953 56.100 0.003 0.000 0.967 9 R CB -0.312 29.990 30.300 0.004 0.000 0.861 9 R HN 0.750 nan 8.270 nan 0.000 0.442 10 E N 0.209 120.410 120.200 0.003 0.000 2.072 10 E HA -0.165 4.188 4.350 0.005 0.000 0.191 10 E C 2.173 178.773 176.600 0.001 0.000 0.985 10 E CA 1.281 57.682 56.400 0.001 0.000 0.801 10 E CB -0.130 29.570 29.700 -0.001 0.000 0.750 10 E HN 0.398 nan 8.360 nan 0.000 0.452 11 I N 0.911 121.480 120.570 -0.001 0.000 2.076 11 I HA -0.306 3.868 4.170 0.005 0.000 0.237 11 I C 2.534 178.659 176.117 0.012 0.000 1.059 11 I CA 0.861 62.159 61.300 -0.003 0.000 1.317 11 I CB -0.346 37.651 38.000 -0.004 0.000 1.037 11 I HN 0.087 nan 8.210 nan 0.000 0.398 12 L N 0.834 122.058 121.223 0.001 0.000 2.021 12 L HA -0.277 4.066 4.340 0.005 0.000 0.215 12 L C 2.720 179.611 176.870 0.035 0.000 1.074 12 L CA 1.961 56.800 54.840 -0.002 0.000 0.760 12 L CB -0.669 41.382 42.059 -0.014 0.000 0.889 12 L HN 0.173 nan 8.230 nan 0.000 0.433 13 R N -1.101 119.413 120.500 0.024 0.000 2.189 13 R HA -0.075 4.268 4.340 0.005 0.000 0.223 13 R C 1.786 178.103 176.300 0.028 0.000 1.092 13 R CA 1.132 57.246 56.100 0.024 0.000 0.989 13 R CB -0.356 29.951 30.300 0.011 0.000 0.876 13 R HN 0.459 nan 8.270 nan 0.000 0.457 14 G N -0.269 108.551 108.800 0.033 0.000 3.042 14 G HA2 -0.024 3.939 3.960 0.005 0.000 0.212 14 G HA3 -0.024 3.939 3.960 0.005 0.000 0.212 14 G C -0.104 174.813 174.900 0.029 0.000 1.166 14 G CA -0.517 44.592 45.100 0.016 0.000 0.767 14 G HN 0.240 nan 8.290 nan 0.000 0.546 15 F N 1.123 121.015 119.950 -0.097 0.000 2.394 15 F HA 0.711 5.240 4.527 0.005 0.000 0.340 15 F C -0.198 175.529 175.800 -0.122 0.000 1.105 15 F CA -1.209 56.714 58.000 -0.128 0.000 1.124 15 F CB 1.624 40.527 39.000 -0.161 0.000 1.145 15 F HN -0.128 nan 8.300 nan 0.000 0.505 16 K N 6.150 125.997 120.400 -0.922 0.000 2.535 16 K HA 0.431 4.754 4.320 0.005 0.000 0.250 16 K C -2.234 173.849 176.600 -0.862 0.000 0.948 16 K CA -0.691 55.211 56.287 -0.643 0.000 0.796 16 K CB 1.496 33.816 32.500 -0.300 0.000 1.216 16 K HN 0.656 nan 8.250 nan 0.000 0.432 17 L N 5.607 126.469 121.223 -0.602 0.000 2.315 17 L HA 0.420 4.764 4.340 0.005 0.000 0.278 17 L C 0.262 177.029 176.870 -0.171 0.000 1.088 17 L CA 0.208 54.823 54.840 -0.375 0.000 0.899 17 L CB -0.029 41.919 42.059 -0.185 0.000 1.277 17 L HN 0.719 nan 8.230 nan 0.000 0.431 18 N N 4.529 123.115 118.700 -0.190 0.000 2.013 18 N HA -0.101 4.642 4.740 0.005 0.000 0.195 18 N C -0.191 175.393 175.510 0.122 0.000 1.051 18 N CA 1.878 54.900 53.050 -0.046 0.000 0.851 18 N CB -0.155 38.300 38.487 -0.054 0.000 1.044 18 N HN 0.731 nan 8.380 nan 0.000 0.422 19 W N -0.895 120.405 121.300 0.000 0.000 3.118 19 W HA 0.635 5.298 4.660 0.005 0.000 0.328 19 W C -1.191 175.353 176.519 0.042 0.000 1.239 19 W CA -0.864 56.482 57.345 0.000 0.000 1.176 19 W CB 0.732 30.155 29.460 -0.063 0.000 1.433 19 W HN -0.227 nan 8.180 nan 0.000 0.562 20 M N 3.786 123.614 119.600 0.380 0.000 2.518 20 M HA 0.424 4.907 4.480 0.005 0.000 0.300 20 M C -1.625 174.818 176.300 0.239 0.000 1.175 20 M CA -0.420 55.080 55.300 0.334 0.000 0.890 20 M CB 2.400 35.215 32.600 0.359 0.000 1.710 20 M HN 0.622 nan 8.290 nan 0.000 0.453 21 N N 3.257 122.111 118.700 0.257 0.000 2.853 21 N HA 0.664 5.407 4.740 0.005 0.000 0.258 21 N C -2.311 173.325 175.510 0.209 0.000 1.444 21 N CA -0.808 52.304 53.050 0.102 0.000 0.837 21 N CB 1.469 39.956 38.487 0.001 0.000 1.489 21 N HN 0.744 nan 8.380 nan 0.000 0.529 22 L N 0.088 121.429 121.223 0.196 0.000 2.439 22 L HA 0.572 4.915 4.340 0.005 0.000 0.270 22 L C -0.153 176.779 176.870 0.102 0.000 0.972 22 L CA -0.616 54.329 54.840 0.176 0.000 0.836 22 L CB 1.927 44.144 42.059 0.263 0.000 1.255 22 L HN 0.487 nan 8.230 nan 0.000 0.404 23 R N 0.727 121.257 120.500 0.049 0.000 2.873 23 R HA 0.355 4.698 4.340 0.005 0.000 0.264 23 R C -1.106 175.204 176.300 0.018 0.000 1.026 23 R CA -1.011 55.102 56.100 0.022 0.000 1.002 23 R CB 2.076 32.371 30.300 -0.008 0.000 1.174 23 R HN 0.428 nan 8.270 nan 0.000 0.488 24 D N 1.007 121.414 120.400 0.012 0.000 2.380 24 D HA 0.188 4.832 4.640 0.005 0.000 0.230 24 D C 0.753 177.048 176.300 -0.008 0.000 1.154 24 D CA -0.133 53.872 54.000 0.009 0.000 0.859 24 D CB 1.507 42.315 40.800 0.013 0.000 1.045 24 D HN 0.583 nan 8.370 nan 0.000 0.495 25 A N 4.640 127.450 122.820 -0.018 0.000 1.903 25 A HA -0.273 4.050 4.320 0.005 0.000 0.219 25 A C 1.831 179.401 177.584 -0.023 0.000 1.191 25 A CA 2.082 54.100 52.037 -0.031 0.000 0.638 25 A CB -0.652 18.324 19.000 -0.040 0.000 0.823 25 A HN 0.780 nan 8.150 nan 0.000 0.451 26 E N -1.173 119.018 120.200 -0.015 0.000 2.204 26 E HA -0.153 4.200 4.350 0.005 0.000 0.195 26 E C 1.625 178.218 176.600 -0.011 0.000 0.990 26 E CA 1.648 58.041 56.400 -0.011 0.000 0.821 26 E CB -0.586 29.110 29.700 -0.006 0.000 0.750 26 E HN 0.540 nan 8.360 nan 0.000 0.477 27 T N -0.842 113.706 114.554 -0.010 0.000 3.004 27 T HA 0.249 4.602 4.350 0.005 0.000 0.243 27 T C 1.477 176.168 174.700 -0.015 0.000 1.020 27 T CA 0.662 62.756 62.100 -0.010 0.000 1.145 27 T CB 0.325 69.190 68.868 -0.005 0.000 0.876 27 T HN 0.489 nan 8.240 nan 0.000 0.449 28 G N 1.725 110.514 108.800 -0.017 0.000 2.144 28 G HA2 -0.173 3.790 3.960 0.005 0.000 0.218 28 G HA3 -0.173 3.790 3.960 0.005 0.000 0.218 28 G C -0.076 174.810 174.900 -0.024 0.000 0.988 28 G CA -0.399 44.687 45.100 -0.024 0.000 0.659 28 G HN 0.336 nan 8.290 nan 0.000 0.522 29 K N 0.439 120.829 120.400 -0.016 0.000 2.172 29 K HA 0.549 4.872 4.320 0.005 0.000 0.276 29 K C 0.704 177.296 176.600 -0.013 0.000 1.013 29 K CA -0.816 55.461 56.287 -0.017 0.000 0.913 29 K CB 1.523 34.018 32.500 -0.009 0.000 1.055 29 K HN 0.291 nan 8.250 nan 0.000 0.461 30 I N 4.491 125.043 120.570 -0.031 0.000 2.517 30 I HA -0.078 4.095 4.170 0.005 0.000 0.285 30 I C 1.560 177.677 176.117 0.001 0.000 1.106 30 I CA 0.102 61.380 61.300 -0.037 0.000 1.402 30 I CB 0.291 38.229 38.000 -0.103 0.000 1.399 30 I HN 0.398 nan 8.210 nan 0.000 0.535 31 L N 5.558 126.815 121.223 0.057 0.000 2.221 31 L HA 0.137 4.480 4.340 0.005 0.000 0.202 31 L C 0.137 177.127 176.870 0.199 0.000 1.074 31 L CA 0.421 55.332 54.840 0.119 0.000 0.795 31 L CB -0.022 42.127 42.059 0.149 0.000 0.960 31 L HN 0.600 nan 8.230 nan 0.000 0.458 32 W N 0.446 121.772 121.300 0.044 0.000 3.274 32 W HA 0.480 5.143 4.660 0.005 0.000 0.327 32 W C -1.139 175.420 176.519 0.066 0.000 1.172 32 W CA -0.588 56.792 57.345 0.058 0.000 1.217 32 W CB 1.216 30.726 29.460 0.083 0.000 1.376 32 W HN -0.192 nan 8.180 nan 0.000 0.507 33 Q N 3.909 122.704 119.800 -1.676 0.000 2.289 33 Q HA 0.659 5.003 4.340 0.005 0.000 0.270 33 Q C -0.892 174.188 176.000 -1.532 0.000 1.038 33 Q CA -0.695 54.216 55.803 -1.486 0.000 0.812 33 Q CB 2.136 30.458 28.738 -0.694 0.000 1.300 33 Q HN 0.762 nan 8.270 nan 0.000 0.427 34 G N 0.520 108.618 108.800 -1.171 0.000 2.524 34 G HA2 0.514 4.477 3.960 0.005 0.000 0.310 34 G HA3 0.514 4.477 3.960 0.005 0.000 0.310 34 G C -0.201 174.772 174.900 0.122 0.000 1.279 34 G CA -0.379 44.678 45.100 -0.071 0.000 0.974 34 G HN 0.573 nan 8.290 nan 0.000 0.484 35 T N -0.033 114.632 114.554 0.186 0.000 3.040 35 T HA 0.293 4.646 4.350 0.005 0.000 0.266 35 T C 0.096 174.917 174.700 0.203 0.000 1.005 35 T CA 0.236 62.453 62.100 0.195 0.000 0.906 35 T CB 0.392 69.311 68.868 0.085 0.000 1.082 35 T HN 0.468 nan 8.240 nan 0.000 0.531 36 E N 0.569 120.929 120.200 0.267 0.000 2.433 36 E HA 0.448 4.801 4.350 0.005 0.000 0.278 36 E C -1.093 175.713 176.600 0.343 0.000 0.976 36 E CA -0.469 56.070 56.400 0.231 0.000 0.793 36 E CB 1.071 30.864 29.700 0.156 0.000 1.311 36 E HN -0.136 nan 8.360 nan 0.000 0.460 37 D N 0.968 121.502 120.400 0.223 0.000 3.059 37 D HA -0.198 4.445 4.640 0.005 0.000 0.220 37 D C 1.087 177.500 176.300 0.187 0.000 1.169 37 D CA 1.007 55.139 54.000 0.220 0.000 0.902 37 D CB -1.136 39.829 40.800 0.275 0.000 1.116 37 D HN 0.443 nan 8.370 nan 0.000 0.417 38 L N -0.195 121.100 121.223 0.120 0.000 2.141 38 L HA -0.114 4.229 4.340 0.005 0.000 0.209 38 L C 1.902 178.805 176.870 0.056 0.000 1.094 38 L CA 1.905 56.768 54.840 0.039 0.000 0.763 38 L CB -0.317 41.778 42.059 0.058 0.000 0.908 38 L HN 0.198 nan 8.230 nan 0.000 0.437 39 S N -2.689 113.048 115.700 0.062 0.000 2.952 39 S HA 0.247 4.720 4.470 0.005 0.000 0.251 39 S C -0.123 174.508 174.600 0.051 0.000 1.021 39 S CA -0.532 57.701 58.200 0.055 0.000 1.067 39 S CB 0.041 63.272 63.200 0.051 0.000 1.002 39 S HN -0.043 nan 8.310 nan 0.000 0.574 40 V N 3.199 123.150 119.914 0.062 0.000 2.785 40 V HA 0.471 4.594 4.120 0.005 0.000 0.300 40 V C -2.220 173.906 176.094 0.052 0.000 1.062 40 V CA -1.836 60.498 62.300 0.056 0.000 1.029 40 V CB 0.951 32.812 31.823 0.064 0.000 1.024 40 V HN 0.325 nan 8.190 nan 0.000 0.477 41 P HA 0.524 nan 4.420 nan 0.000 0.267 41 P C 0.183 177.507 177.300 0.040 0.000 1.205 41 P CA 0.752 63.873 63.100 0.036 0.000 0.765 41 P CB 0.602 32.318 31.700 0.027 0.000 0.828 42 G N 0.827 109.652 108.800 0.041 0.000 2.286 42 G HA2 -0.048 3.915 3.960 0.005 0.000 0.118 42 G HA3 -0.048 3.915 3.960 0.005 0.000 0.118 42 G C 0.038 174.968 174.900 0.049 0.000 1.267 42 G CA -0.180 44.946 45.100 0.043 0.000 1.171 42 G HN 0.556 nan 8.290 nan 0.000 0.465 43 V N -1.912 118.037 119.914 0.057 0.000 3.416 43 V HA 0.571 4.695 4.120 0.005 0.000 0.334 43 V C 0.316 176.461 176.094 0.085 0.000 1.271 43 V CA 0.988 63.325 62.300 0.063 0.000 1.274 43 V CB -1.177 30.678 31.823 0.054 0.000 1.153 43 V HN 0.958 nan 8.190 nan 0.000 0.433 44 E N 1.254 121.508 120.200 0.091 0.000 3.439 44 E HA -0.238 4.115 4.350 0.005 0.000 0.149 44 E C 0.238 176.935 176.600 0.161 0.000 1.846 44 E CA 0.927 57.389 56.400 0.104 0.000 0.770 44 E CB -1.221 28.531 29.700 0.086 0.000 1.082 44 E HN 0.988 nan 8.360 nan 0.000 0.357 45 H N 2.177 121.284 119.070 0.063 0.000 2.972 45 H HA 0.273 4.832 4.556 0.005 0.000 0.343 45 H C 0.235 175.585 175.328 0.037 0.000 1.054 45 H CA 0.761 56.848 56.048 0.064 0.000 1.412 45 H CB 0.611 30.431 29.762 0.097 0.000 1.385 45 H HN 0.475 nan 8.280 nan 0.000 0.600 46 E N 1.917 122.439 120.200 0.538 0.000 2.440 46 E HA 0.856 5.209 4.350 0.005 0.000 0.263 46 E C -0.921 175.754 176.600 0.125 0.000 0.938 46 E CA -0.698 55.890 56.400 0.314 0.000 0.831 46 E CB 2.028 31.923 29.700 0.325 0.000 1.456 46 E HN 0.840 nan 8.360 nan 0.000 0.427 47 A N -0.085 122.693 122.820 -0.069 0.000 2.483 47 A HA 0.625 4.949 4.320 0.005 0.000 0.306 47 A C -1.478 175.984 177.584 -0.203 0.000 1.137 47 A CA -1.016 50.899 52.037 -0.203 0.000 0.626 47 A CB 0.650 19.488 19.000 -0.269 0.000 1.352 47 A HN 0.422 nan 8.150 nan 0.000 0.508 48 R N 0.101 120.544 120.500 -0.095 0.000 3.701 48 R HA 0.452 4.795 4.340 0.005 0.000 0.210 48 R C -0.740 175.651 176.300 0.151 0.000 1.598 48 R CA 0.017 56.172 56.100 0.091 0.000 1.427 48 R CB -0.089 30.322 30.300 0.185 0.000 1.339 48 R HN 0.290 nan 8.270 nan 0.000 0.720 49 V N 3.564 123.517 119.914 0.064 0.000 2.277 49 V HA 0.292 4.415 4.120 0.005 0.000 0.269 49 V C -2.085 174.117 176.094 0.180 0.000 1.036 49 V CA -2.825 59.578 62.300 0.172 0.000 0.821 49 V CB 1.296 33.244 31.823 0.209 0.000 1.052 49 V HN 0.416 nan 8.190 nan 0.000 0.462 50 P HA -0.164 nan 4.420 nan 0.000 0.251 50 P C 0.754 178.140 177.300 0.143 0.000 1.116 50 P CA 0.607 63.789 63.100 0.136 0.000 0.776 50 P CB 0.073 31.839 31.700 0.109 0.000 0.701 51 K N 5.009 125.500 120.400 0.153 0.000 2.304 51 K HA -0.242 4.081 4.320 0.005 0.000 0.204 51 K C 1.361 177.963 176.600 0.004 0.000 1.044 51 K CA 1.397 57.749 56.287 0.108 0.000 0.932 51 K CB -0.450 32.087 32.500 0.061 0.000 0.735 51 K HN 0.304 nan 8.250 nan 0.000 0.468 52 K N 1.098 121.512 120.400 0.023 0.000 2.664 52 K HA -0.083 4.240 4.320 0.005 0.000 0.193 52 K C 1.089 177.692 176.600 0.004 0.000 1.028 52 K CA 0.694 56.982 56.287 0.001 0.000 1.005 52 K CB -0.331 32.177 32.500 0.014 0.000 0.815 52 K HN 0.176 nan 8.250 nan 0.000 0.496 53 I N 1.180 121.763 120.570 0.021 0.000 2.454 53 I HA -0.210 3.963 4.170 0.005 0.000 0.254 53 I C 1.628 177.746 176.117 0.001 0.000 1.156 53 I CA 0.820 62.143 61.300 0.038 0.000 1.433 53 I CB -0.479 37.581 38.000 0.100 0.000 1.082 53 I HN 0.064 nan 8.210 nan 0.000 0.432 54 L N -0.428 120.763 121.223 -0.054 0.000 2.478 54 L HA -0.055 4.288 4.340 0.005 0.000 0.223 54 L C 1.927 178.776 176.870 -0.035 0.000 1.140 54 L CA 1.211 56.014 54.840 -0.062 0.000 0.842 54 L CB -0.850 41.133 42.059 -0.127 0.000 0.953 54 L HN 0.116 nan 8.230 nan 0.000 0.452 55 K N -1.219 119.165 120.400 -0.027 0.000 2.404 55 K HA 0.180 4.503 4.320 0.005 0.000 0.194 55 K C -0.015 176.583 176.600 -0.004 0.000 1.023 55 K CA -0.027 56.251 56.287 -0.015 0.000 1.094 55 K CB 0.092 32.584 32.500 -0.014 0.000 0.841 55 K HN 0.202 nan 8.250 nan 0.000 0.523 56 C N 2.189 121.490 119.300 0.002 0.000 2.285 56 C HA 0.212 4.675 4.460 0.005 0.000 0.335 56 C C 1.579 176.574 174.990 0.008 0.000 1.267 56 C CA -0.769 58.254 59.018 0.008 0.000 1.762 56 C CB 0.651 28.401 27.740 0.016 0.000 2.365 56 C HN 0.323 nan 8.230 nan 0.000 0.527 57 K N 1.734 122.138 120.400 0.006 0.000 2.459 57 K HA 0.170 4.493 4.320 0.005 0.000 0.193 57 K C 0.349 176.955 176.600 0.009 0.000 1.030 57 K CA 0.334 56.626 56.287 0.009 0.000 1.026 57 K CB 0.197 32.701 32.500 0.007 0.000 0.809 57 K HN 0.830 nan 8.250 nan 0.000 0.504 58 A N 0.558 123.379 122.820 0.003 0.000 2.427 58 A HA 0.559 4.882 4.320 0.005 0.000 0.298 58 A C -1.263 176.314 177.584 -0.013 0.000 1.036 58 A CA -0.689 51.343 52.037 -0.008 0.000 0.701 58 A CB 1.723 20.713 19.000 -0.017 0.000 1.250 58 A HN -0.094 nan 8.150 nan 0.000 0.412 59 V N 1.608 121.507 119.914 -0.025 0.000 2.709 59 V HA 0.726 4.849 4.120 0.005 0.000 0.308 59 V C 0.126 176.171 176.094 -0.081 0.000 1.062 59 V CA -0.438 61.846 62.300 -0.026 0.000 0.901 59 V CB 2.087 33.916 31.823 0.009 0.000 1.003 59 V HN 1.153 nan 8.190 nan 0.000 0.425 60 S N 4.189 119.840 115.700 -0.081 0.000 2.520 60 S HA 0.580 5.053 4.470 0.005 0.000 0.324 60 S C -0.358 174.168 174.600 -0.125 0.000 1.069 60 S CA -0.914 57.198 58.200 -0.146 0.000 1.121 60 S CB 0.761 63.879 63.200 -0.137 0.000 0.971 60 S HN 0.662 nan 8.310 nan 0.000 0.463 61 R N 2.123 122.511 120.500 -0.187 0.000 2.308 61 R HA 0.391 4.734 4.340 0.005 0.000 0.305 61 R C -0.131 176.062 176.300 -0.179 0.000 1.053 61 R CA -0.214 55.824 56.100 -0.102 0.000 0.957 61 R CB 0.977 31.237 30.300 -0.067 0.000 1.022 61 R HN 0.808 nan 8.270 nan 0.000 0.461 62 E N 4.335 124.529 120.200 -0.011 0.000 2.272 62 E HA 0.382 4.735 4.350 0.005 0.000 0.269 62 E C -1.327 175.334 176.600 0.102 0.000 0.877 62 E CA -0.599 55.798 56.400 -0.004 0.000 0.755 62 E CB 1.308 31.045 29.700 0.062 0.000 1.192 62 E HN 0.382 nan 8.360 nan 0.000 0.422 63 L N 3.126 124.413 121.223 0.107 0.000 2.354 63 L HA 0.558 4.901 4.340 0.005 0.000 0.269 63 L C -0.328 176.381 176.870 -0.268 0.000 1.005 63 L CA -1.143 53.739 54.840 0.069 0.000 0.819 63 L CB 1.929 44.265 42.059 0.463 0.000 1.311 63 L HN 0.466 nan 8.230 nan 0.000 0.423 64 N N 2.215 120.532 118.700 -0.639 0.000 2.399 64 N HA 0.510 5.253 4.740 0.005 0.000 0.284 64 N C -1.673 173.548 175.510 -0.480 0.000 1.025 64 N CA -0.298 52.235 53.050 -0.863 0.000 0.885 64 N CB 1.893 39.315 38.487 -1.775 0.000 1.339 64 N HN 0.475 nan 8.380 nan 0.000 0.487 65 F N 0.271 120.020 119.950 -0.335 0.000 2.588 65 F HA 0.716 5.246 4.527 0.005 0.000 0.314 65 F C -0.607 174.963 175.800 -0.383 0.000 1.069 65 F CA -0.875 56.870 58.000 -0.425 0.000 0.931 65 F CB 1.152 39.928 39.000 -0.373 0.000 1.260 65 F HN 0.071 nan 8.300 nan 0.000 0.465 66 S N 0.890 116.438 115.700 -0.253 0.000 2.568 66 S HA 0.760 5.233 4.470 0.005 0.000 0.302 66 S C -1.044 173.452 174.600 -0.173 0.000 1.082 66 S CA -0.840 57.242 58.200 -0.196 0.000 1.009 66 S CB 1.683 64.770 63.200 -0.189 0.000 1.069 66 S HN 0.836 nan 8.310 nan 0.000 0.500 67 S N 0.445 116.087 115.700 -0.096 0.000 2.614 67 S HA 0.395 4.868 4.470 0.005 0.000 0.275 67 S C 0.477 175.031 174.600 -0.077 0.000 1.161 67 S CA -0.589 57.566 58.200 -0.075 0.000 0.969 67 S CB 1.283 64.431 63.200 -0.087 0.000 1.059 67 S HN 0.605 nan 8.310 nan 0.000 0.482 68 T N 2.577 117.096 114.554 -0.059 0.000 2.851 68 T HA 0.121 4.474 4.350 0.005 0.000 0.262 68 T C 0.292 174.959 174.700 -0.054 0.000 1.043 68 T CA 0.878 62.949 62.100 -0.049 0.000 1.140 68 T CB -0.100 68.748 68.868 -0.034 0.000 0.872 68 T HN 0.539 nan 8.240 nan 0.000 0.446 69 E N 2.225 122.389 120.200 -0.060 0.000 2.313 69 E HA 0.216 4.569 4.350 0.005 0.000 0.272 69 E C -0.133 176.392 176.600 -0.125 0.000 1.038 69 E CA -0.280 56.078 56.400 -0.070 0.000 0.863 69 E CB 0.845 30.514 29.700 -0.052 0.000 1.060 69 E HN 0.456 nan 8.360 nan 0.000 0.402 70 Q N 2.498 122.220 119.800 -0.129 0.000 2.327 70 Q HA 0.306 4.649 4.340 0.005 0.000 0.254 70 Q C -0.798 175.060 176.000 -0.237 0.000 0.952 70 Q CA 0.141 55.804 55.803 -0.233 0.000 0.884 70 Q CB 0.638 29.278 28.738 -0.164 0.000 1.224 70 Q HN 0.433 nan 8.270 nan 0.000 0.422 71 M N 2.569 121.954 119.600 -0.358 0.000 2.572 71 M HA 0.288 4.772 4.480 0.005 0.000 0.299 71 M C -0.183 175.984 176.300 -0.222 0.000 1.205 71 M CA -0.705 54.471 55.300 -0.207 0.000 0.876 71 M CB 2.356 34.855 32.600 -0.168 0.000 1.728 71 M HN 0.690 nan 8.290 nan 0.000 0.458 72 E N 0.750 120.945 120.200 -0.009 0.000 2.447 72 E HA 0.140 4.493 4.350 0.005 0.000 0.204 72 E C -0.128 176.574 176.600 0.169 0.000 0.977 72 E CA 0.482 56.955 56.400 0.122 0.000 0.950 72 E CB 0.814 30.608 29.700 0.157 0.000 0.975 72 E HN 0.555 nan 8.360 nan 0.000 0.496 73 K N 0.726 121.223 120.400 0.163 0.000 3.278 73 K HA 0.208 4.531 4.320 0.005 0.000 0.200 73 K C -0.649 176.094 176.600 0.238 0.000 1.107 73 K CA -0.389 56.002 56.287 0.172 0.000 0.923 73 K CB 0.465 33.030 32.500 0.108 0.000 0.787 73 K HN -0.133 nan 8.250 nan 0.000 0.481 74 F N 3.625 123.642 119.950 0.112 0.000 2.529 74 F HA 0.114 4.644 4.527 0.004 0.000 0.365 74 F C 0.742 176.697 175.800 0.258 0.000 1.102 74 F CA 0.036 58.126 58.000 0.150 0.000 1.271 74 F CB 0.434 39.506 39.000 0.119 0.000 1.120 74 F HN 0.219 nan 8.300 nan 0.000 0.579 75 R N 4.674 125.052 120.500 -0.203 0.000 2.846 75 R HA 0.844 5.187 4.340 0.005 0.000 0.263 75 R C -2.343 173.725 176.300 -0.386 0.000 1.080 75 R CA -1.242 54.757 56.100 -0.169 0.000 0.961 75 R CB 1.706 31.935 30.300 -0.118 0.000 1.231 75 R HN 0.634 nan 8.270 nan 0.000 0.465 76 L N -0.031 120.996 121.223 -0.327 0.000 2.431 76 L HA 0.505 4.848 4.340 0.005 0.000 0.266 76 L C -1.456 175.248 176.870 -0.276 0.000 0.978 76 L CA -0.190 54.366 54.840 -0.473 0.000 0.822 76 L CB 2.498 44.170 42.059 -0.646 0.000 1.310 76 L HN 0.757 nan 8.230 nan 0.000 0.409 77 E N 3.923 123.998 120.200 -0.208 0.000 2.216 77 E HA 0.354 4.707 4.350 0.005 0.000 0.260 77 E C -1.571 174.913 176.600 -0.193 0.000 0.880 77 E CA -0.509 55.773 56.400 -0.196 0.000 0.765 77 E CB 2.123 31.861 29.700 0.063 0.000 1.174 77 E HN 0.525 nan 8.360 nan 0.000 0.417 78 Q N 3.438 123.090 119.800 -0.246 0.000 2.339 78 Q HA 0.274 4.618 4.340 0.005 0.000 0.268 78 Q C -1.348 174.610 176.000 -0.070 0.000 1.027 78 Q CA -0.597 55.186 55.803 -0.034 0.000 0.759 78 Q CB 0.939 29.768 28.738 0.152 0.000 1.244 78 Q HN 0.243 nan 8.270 nan 0.000 0.464 79 K N 2.632 123.016 120.400 -0.026 0.000 2.292 79 K HA 0.448 4.772 4.320 0.005 0.000 0.257 79 K C -1.072 175.493 176.600 -0.059 0.000 0.940 79 K CA -0.863 55.360 56.287 -0.107 0.000 0.811 79 K CB 2.308 34.789 32.500 -0.032 0.000 1.120 79 K HN 0.339 nan 8.250 nan 0.000 0.428 80 V N 3.601 123.416 119.914 -0.164 0.000 2.465 80 V HA 0.159 4.282 4.120 0.005 0.000 0.279 80 V C -0.877 175.063 176.094 -0.258 0.000 1.045 80 V CA -0.289 61.964 62.300 -0.077 0.000 0.938 80 V CB 0.313 32.132 31.823 -0.007 0.000 0.986 80 V HN 0.630 nan 8.190 nan 0.000 0.467 81 Y N 5.171 125.530 120.300 0.098 0.000 2.805 81 Y HA 0.431 4.985 4.550 0.005 0.000 0.339 81 Y C -0.407 175.635 175.900 0.236 0.000 1.012 81 Y CA -0.318 57.854 58.100 0.120 0.000 1.262 81 Y CB 1.189 39.700 38.460 0.085 0.000 1.100 81 Y HN 0.606 nan 8.280 nan 0.000 0.559 82 F N 4.876 124.907 119.950 0.136 0.000 2.366 82 F HA 0.310 4.840 4.527 0.005 0.000 0.366 82 F C 0.439 176.323 175.800 0.139 0.000 1.096 82 F CA -0.841 57.233 58.000 0.124 0.000 1.060 82 F CB 0.180 39.218 39.000 0.062 0.000 1.282 82 F HN 0.421 nan 8.300 nan 0.000 0.450 83 K N 1.990 122.240 120.400 -0.251 0.000 2.158 83 K HA -0.273 4.050 4.320 0.005 0.000 0.151 83 K C 1.121 177.714 176.600 -0.011 0.000 0.850 83 K CA 1.686 57.843 56.287 -0.217 0.000 0.360 83 K CB -1.800 30.419 32.500 -0.469 0.000 0.730 83 K HN 0.830 nan 8.250 nan 0.000 0.797 84 G N 1.764 110.530 108.800 -0.058 0.000 3.515 84 G HA2 -0.105 3.858 3.960 0.005 0.000 0.293 84 G HA3 -0.105 3.858 3.960 0.005 0.000 0.293 84 G C -0.192 174.725 174.900 0.028 0.000 1.296 84 G CA 0.683 45.779 45.100 -0.007 0.000 0.980 84 G HN 0.675 nan 8.290 nan 0.000 0.661 85 Q N -1.172 118.635 119.800 0.013 0.000 2.394 85 Q HA -0.095 4.248 4.340 0.005 0.000 0.347 85 Q C -0.229 175.758 176.000 -0.021 0.000 1.144 85 Q CA 0.477 56.282 55.803 0.004 0.000 1.050 85 Q CB -0.377 28.357 28.738 -0.005 0.000 1.188 85 Q HN 0.387 nan 8.270 nan 0.000 0.406 86 C N 4.934 124.201 119.300 -0.056 0.000 2.415 86 C HA 0.245 4.708 4.460 0.005 0.000 0.369 86 C C 2.109 177.004 174.990 -0.158 0.000 1.279 86 C CA -0.679 58.246 59.018 -0.155 0.000 1.886 86 C CB -0.752 26.835 27.740 -0.255 0.000 2.468 86 C HN 0.907 nan 8.230 nan 0.000 0.553 87 L N 1.354 122.477 121.223 -0.167 0.000 2.240 87 L HA 0.162 4.505 4.340 0.005 0.000 0.211 87 L C 0.898 177.661 176.870 -0.179 0.000 1.106 87 L CA 1.350 56.118 54.840 -0.120 0.000 0.793 87 L CB -0.396 41.632 42.059 -0.052 0.000 0.927 87 L HN 0.694 nan 8.230 nan 0.000 0.446 88 E N -0.125 119.907 120.200 -0.280 0.000 2.354 88 E HA 0.370 4.723 4.350 0.005 0.000 0.283 88 E C -1.162 175.104 176.600 -0.556 0.000 0.938 88 E CA -0.355 55.784 56.400 -0.435 0.000 0.777 88 E CB 2.446 32.001 29.700 -0.242 0.000 1.222 88 E HN 0.094 nan 8.360 nan 0.000 0.423 89 E N 2.403 122.105 120.200 -0.830 0.000 2.244 89 E HA 0.327 4.680 4.350 0.005 0.000 0.260 89 E C -1.538 174.505 176.600 -0.929 0.000 0.884 89 E CA -0.424 55.576 56.400 -0.667 0.000 0.777 89 E CB 1.449 31.023 29.700 -0.211 0.000 1.197 89 E HN 0.290 nan 8.360 nan 0.000 0.416 90 W N 3.717 124.712 121.300 -0.509 0.000 2.839 90 W HA 0.518 5.181 4.660 0.005 0.000 0.334 90 W C -0.867 175.221 176.519 -0.718 0.000 1.064 90 W CA -0.733 56.413 57.345 -0.332 0.000 1.236 90 W CB 1.212 30.638 29.460 -0.058 0.000 1.405 90 W HN 0.363 nan 8.180 nan 0.000 0.478 91 F N 2.957 123.063 119.950 0.261 0.000 2.565 91 F HA 0.697 5.226 4.527 0.005 0.000 0.313 91 F C -0.851 174.993 175.800 0.073 0.000 1.091 91 F CA -1.316 56.721 58.000 0.062 0.000 0.915 91 F CB 1.741 40.733 39.000 -0.013 0.000 1.208 91 F HN 0.075 nan 8.300 nan 0.000 0.453 92 F N 1.652 121.489 119.950 -0.188 0.000 2.604 92 F HA 0.386 4.915 4.527 0.004 0.000 0.316 92 F C -1.040 174.419 175.800 -0.567 0.000 1.136 92 F CA -0.588 57.162 58.000 -0.416 0.000 0.989 92 F CB 1.564 40.090 39.000 -0.789 0.000 1.258 92 F HN 0.355 nan 8.300 nan 0.000 0.451 93 E N 5.468 125.041 120.200 -1.044 0.000 2.081 93 E HA 0.231 4.584 4.350 0.005 0.000 0.276 93 E C -0.180 176.021 176.600 -0.666 0.000 0.950 93 E CA -0.070 55.946 56.400 -0.640 0.000 0.776 93 E CB 0.778 30.238 29.700 -0.400 0.000 1.094 93 E HN 0.647 nan 8.360 nan 0.000 0.402 94 F N 1.694 121.626 119.950 -0.030 0.000 2.317 94 F HA 0.109 4.639 4.527 0.005 0.000 0.293 94 F C 1.923 177.834 175.800 0.186 0.000 1.085 94 F CA 0.819 58.942 58.000 0.206 0.000 1.390 94 F CB 0.011 39.270 39.000 0.431 0.000 1.077 94 F HN 0.737 nan 8.300 nan 0.000 0.517 95 G N 0.670 109.682 108.800 0.354 0.000 2.728 95 G HA2 -0.333 3.630 3.960 0.005 0.000 0.269 95 G HA3 -0.333 3.630 3.960 0.005 0.000 0.269 95 G C -0.228 174.881 174.900 0.348 0.000 1.334 95 G CA -0.093 45.177 45.100 0.283 0.000 0.974 95 G HN 0.186 nan 8.290 nan 0.000 0.550 96 F N 1.670 121.735 119.950 0.191 0.000 2.429 96 F HA 0.597 5.128 4.527 0.006 0.000 0.348 96 F C 0.441 176.336 175.800 0.159 0.000 1.109 96 F CA -0.134 57.956 58.000 0.150 0.000 1.232 96 F CB 1.408 40.473 39.000 0.108 0.000 1.157 96 F HN 0.372 nan 8.300 nan 0.000 0.564 97 V N 7.333 126.899 119.914 -0.580 0.000 2.577 97 V HA 0.306 4.429 4.120 0.005 0.000 0.303 97 V C -0.001 175.728 176.094 -0.607 0.000 1.042 97 V CA -0.987 61.097 62.300 -0.360 0.000 0.872 97 V CB 1.682 33.307 31.823 -0.330 0.000 0.998 97 V HN 0.567 nan 8.190 nan 0.000 0.423 98 I N 7.439 127.903 120.570 -0.176 0.000 2.634 98 I HA 0.220 4.394 4.170 0.005 0.000 0.284 98 I C -1.856 174.207 176.117 -0.090 0.000 1.124 98 I CA -1.442 59.846 61.300 -0.021 0.000 1.417 98 I CB 1.125 39.206 38.000 0.135 0.000 1.396 98 I HN 0.397 nan 8.210 nan 0.000 0.571 99 P HA 0.030 nan 4.420 nan 0.000 0.271 99 P C -0.739 176.541 177.300 -0.033 0.000 1.216 99 P CA -0.050 63.017 63.100 -0.055 0.000 0.776 99 P CB 0.328 32.014 31.700 -0.023 0.000 0.881 100 N N -0.979 117.694 118.700 -0.044 0.000 2.725 100 N HA -0.137 4.606 4.740 0.005 0.000 0.251 100 N C -0.295 175.190 175.510 -0.041 0.000 1.031 100 N CA 0.379 53.406 53.050 -0.039 0.000 0.720 100 N CB -1.108 37.366 38.487 -0.022 0.000 0.930 100 N HN 0.623 nan 8.380 nan 0.000 0.543 101 S N -1.415 114.249 115.700 -0.059 0.000 2.648 101 S HA 0.754 5.227 4.470 0.005 0.000 0.305 101 S C -0.124 174.410 174.600 -0.109 0.000 1.094 101 S CA -0.572 57.588 58.200 -0.066 0.000 0.983 101 S CB 2.725 65.891 63.200 -0.056 0.000 1.101 101 S HN 0.053 nan 8.310 nan 0.000 0.514 102 T N 2.673 117.146 114.554 -0.136 0.000 2.879 102 T HA 0.569 4.922 4.350 0.005 0.000 0.290 102 T C -0.994 173.535 174.700 -0.285 0.000 0.993 102 T CA -0.815 61.158 62.100 -0.212 0.000 0.975 102 T CB 0.824 69.604 68.868 -0.146 0.000 0.981 102 T HN 0.707 nan 8.240 nan 0.000 0.439 103 N N 1.322 119.695 118.700 -0.546 0.000 2.469 103 N HA 0.655 5.398 4.740 0.005 0.000 0.286 103 N C -1.095 173.997 175.510 -0.696 0.000 1.275 103 N CA -0.703 51.980 53.050 -0.612 0.000 0.790 103 N CB 2.423 40.450 38.487 -0.768 0.000 1.446 103 N HN 0.402 nan 8.380 nan 0.000 0.501 104 T N 0.302 114.627 114.554 -0.381 0.000 2.912 104 T HA 0.439 4.793 4.350 0.005 0.000 0.299 104 T C -1.664 173.076 174.700 0.067 0.000 1.052 104 T CA -0.507 61.462 62.100 -0.219 0.000 0.996 104 T CB 1.599 70.388 68.868 -0.132 0.000 1.070 104 T HN 0.528 nan 8.240 nan 0.000 0.465 105 W N 3.101 124.383 121.300 -0.030 0.000 2.998 105 W HA 0.659 5.322 4.660 0.004 0.000 0.335 105 W C -1.518 174.996 176.519 -0.008 0.000 1.110 105 W CA -0.468 56.927 57.345 0.084 0.000 1.230 105 W CB 1.272 30.956 29.460 0.373 0.000 1.405 105 W HN 0.653 nan 8.180 nan 0.000 0.493 106 Q N 4.531 123.715 119.800 -1.027 0.000 2.340 106 Q HA 0.546 4.890 4.340 0.005 0.000 0.276 106 Q C -1.750 173.461 176.000 -1.315 0.000 1.048 106 Q CA -0.449 54.745 55.803 -1.014 0.000 0.832 106 Q CB 2.542 31.012 28.738 -0.447 0.000 1.373 106 Q HN 0.468 nan 8.270 nan 0.000 0.409 107 S N 2.687 117.673 115.700 -1.190 0.000 2.638 107 S HA 0.779 5.252 4.470 0.005 0.000 0.302 107 S C -1.525 172.757 174.600 -0.530 0.000 1.096 107 S CA -0.601 57.086 58.200 -0.856 0.000 0.953 107 S CB 1.502 64.166 63.200 -0.893 0.000 1.107 107 S HN 0.565 nan 8.310 nan 0.000 0.503 108 L N 3.339 124.325 121.223 -0.395 0.000 2.330 108 L HA 0.696 5.040 4.340 0.005 0.000 0.271 108 L C -0.888 175.825 176.870 -0.262 0.000 1.013 108 L CA -0.637 54.041 54.840 -0.270 0.000 0.816 108 L CB 1.389 43.344 42.059 -0.174 0.000 1.287 108 L HN 0.635 nan 8.230 nan 0.000 0.435 130 E N 3.561 123.880 120.200 0.198 0.000 2.156 130 E HA 0.657 5.010 4.350 0.005 0.000 0.279 130 E C -0.981 175.709 176.600 0.150 0.000 0.965 130 E CA -0.586 55.913 56.400 0.165 0.000 0.789 130 E CB 1.884 31.678 29.700 0.157 0.000 1.098 130 E HN 0.245 nan 8.360 nan 0.000 0.397 131 T N 3.962 118.608 114.554 0.153 0.000 2.779 131 T HA 0.332 4.685 4.350 0.005 0.000 0.280 131 T C -0.526 174.262 174.700 0.147 0.000 0.987 131 T CA -0.924 61.265 62.100 0.147 0.000 0.966 131 T CB 0.885 69.902 68.868 0.249 0.000 0.933 131 T HN 0.352 nan 8.240 nan 0.000 0.442 132 K N 2.520 122.940 120.400 0.033 0.000 2.292 132 K HA 0.540 4.863 4.320 0.005 0.000 0.257 132 K C -1.260 175.162 176.600 -0.297 0.000 0.940 132 K CA -0.710 55.530 56.287 -0.079 0.000 0.811 132 K CB 1.717 34.214 32.500 -0.004 0.000 1.120 132 K HN 0.376 nan 8.250 nan 0.000 0.428 133 F N 2.363 121.881 119.950 -0.720 0.000 2.443 133 F HA 0.511 5.041 4.527 0.005 0.000 0.335 133 F C -0.207 174.984 175.800 -1.015 0.000 1.104 133 F CA -0.620 56.879 58.000 -0.835 0.000 1.013 133 F CB 0.808 39.249 39.000 -0.932 0.000 1.136 133 F HN 0.349 nan 8.300 nan 0.000 0.470 134 F N 0.514 120.179 119.950 -0.475 0.000 2.613 134 F HA 0.407 4.937 4.527 0.005 0.000 0.314 134 F C -0.774 174.954 175.800 -0.120 0.000 1.075 134 F CA -1.091 56.770 58.000 -0.230 0.000 0.945 134 F CB 1.788 40.693 39.000 -0.159 0.000 1.310 134 F HN 0.199 nan 8.300 nan 0.000 0.467 135 D N 1.450 121.996 120.400 0.243 0.000 2.469 135 D HA 0.311 4.955 4.640 0.005 0.000 0.251 135 D C -0.002 176.390 176.300 0.154 0.000 1.173 135 D CA 0.128 54.272 54.000 0.239 0.000 0.882 135 D CB 0.813 41.749 40.800 0.227 0.000 1.129 135 D HN 0.554 nan 8.370 nan 0.000 0.549 136 D N 2.574 123.041 120.400 0.110 0.000 4.344 136 D HA -0.249 4.394 4.640 0.005 0.000 0.144 136 D C -0.243 176.078 176.300 0.034 0.000 0.730 136 D CA 1.382 55.413 54.000 0.052 0.000 1.156 136 D CB -0.646 40.184 40.800 0.049 0.000 0.570 136 D HN 0.468 nan 8.370 nan 0.000 0.533 137 D N -0.447 119.982 120.400 0.048 0.000 2.599 137 D HA 0.236 4.879 4.640 0.005 0.000 0.249 137 D C -0.491 175.898 176.300 0.149 0.000 1.313 137 D CA -0.326 53.699 54.000 0.042 0.000 0.815 137 D CB 0.148 40.933 40.800 -0.026 0.000 1.077 137 D HN 0.241 nan 8.370 nan 0.000 0.492 138 L N 1.503 122.834 121.223 0.179 0.000 2.292 138 L HA 0.399 4.742 4.340 0.005 0.000 0.284 138 L C -0.790 176.200 176.870 0.200 0.000 1.065 138 L CA -0.862 54.066 54.840 0.147 0.000 0.806 138 L CB 1.055 43.166 42.059 0.086 0.000 1.175 138 L HN -0.139 nan 8.230 nan 0.000 0.431 139 L N 6.085 127.374 121.223 0.111 0.000 2.313 139 L HA 0.297 4.640 4.340 0.005 0.000 0.282 139 L C 0.341 177.060 176.870 -0.251 0.000 1.092 139 L CA 0.377 55.099 54.840 -0.197 0.000 0.831 139 L CB 1.254 43.233 42.059 -0.133 0.000 1.159 139 L HN 0.638 nan 8.230 nan 0.000 0.442 140 V N 3.046 122.721 119.914 -0.398 0.000 2.685 140 V HA 0.248 4.371 4.120 0.005 0.000 0.244 140 V C 0.918 176.749 176.094 -0.437 0.000 1.054 140 V CA 1.099 63.186 62.300 -0.355 0.000 1.076 140 V CB 0.019 31.614 31.823 -0.378 0.000 0.725 140 V HN 0.888 nan 8.190 nan 0.000 0.467 141 S N -1.819 113.581 115.700 -0.501 0.000 2.595 141 S HA 0.535 5.008 4.470 0.005 0.000 0.270 141 S C -1.139 173.331 174.600 -0.217 0.000 1.145 141 S CA -0.335 57.660 58.200 -0.342 0.000 0.825 141 S CB 2.171 65.116 63.200 -0.426 0.000 1.107 141 S HN 0.225 nan 8.310 nan 0.000 0.461 142 T N 2.032 116.534 114.554 -0.087 0.000 2.886 142 T HA 0.678 5.031 4.350 0.005 0.000 0.292 142 T C -1.177 173.553 174.700 0.050 0.000 1.012 142 T CA -0.556 61.538 62.100 -0.010 0.000 0.982 142 T CB 1.629 70.485 68.868 -0.019 0.000 1.018 142 T HN 0.479 nan 8.240 nan 0.000 0.451 143 S N 1.960 117.725 115.700 0.108 0.000 2.521 143 S HA 0.723 5.196 4.470 0.005 0.000 0.295 143 S C -1.063 173.602 174.600 0.110 0.000 1.098 143 S CA -0.835 57.435 58.200 0.116 0.000 0.999 143 S CB 0.730 64.035 63.200 0.176 0.000 1.034 143 S HN 0.597 nan 8.310 nan 0.000 0.483 144 R N 2.597 123.148 120.500 0.084 0.000 2.538 144 R HA 0.712 5.056 4.340 0.005 0.000 0.292 144 R C -1.473 174.860 176.300 0.055 0.000 1.008 144 R CA -0.633 55.514 56.100 0.079 0.000 0.896 144 R CB 2.009 32.351 30.300 0.071 0.000 1.187 144 R HN 0.419 nan 8.270 nan 0.000 0.440 145 V N 2.281 122.219 119.914 0.039 0.000 3.141 145 V HA 0.675 4.798 4.120 0.005 0.000 0.312 145 V C -0.895 175.178 176.094 -0.035 0.000 1.157 145 V CA -1.100 61.191 62.300 -0.015 0.000 1.041 145 V CB 2.640 34.421 31.823 -0.070 0.000 1.071 145 V HN 0.845 nan 8.190 nan 0.000 0.441 146 R N 1.658 122.111 120.500 -0.079 0.000 2.560 146 R HA 0.557 4.900 4.340 0.005 0.000 0.267 146 R C -0.882 175.186 176.300 -0.388 0.000 1.150 146 R CA -0.922 55.072 56.100 -0.178 0.000 0.997 146 R CB 0.918 31.150 30.300 -0.114 0.000 1.250 146 R HN 0.607 nan 8.270 nan 0.000 0.433 147 L N 2.235 123.107 121.223 -0.585 0.000 3.858 147 L HA -0.199 4.144 4.340 0.005 0.000 0.425 147 L C -1.445 174.628 176.870 -1.328 0.000 1.177 147 L CA 1.218 55.449 54.840 -1.016 0.000 0.943 147 L CB -1.026 40.349 42.059 -1.139 0.000 1.861 147 L HN 0.690 nan 8.230 nan 0.000 0.985 148 F N -0.175 119.502 119.950 -0.455 0.000 2.334 148 F HA 0.298 4.828 4.527 0.005 0.000 0.365 148 F C 0.866 176.567 175.800 -0.165 0.000 1.124 148 F CA -0.320 57.484 58.000 -0.325 0.000 1.166 148 F CB 0.150 39.028 39.000 -0.203 0.000 1.355 148 F HN -0.010 nan 8.300 nan 0.000 0.532 149 Y N 3.016 123.276 120.300 -0.067 0.000 2.851 149 Y HA 0.237 4.790 4.550 0.005 0.000 0.369 149 Y C 0.740 176.672 175.900 0.054 0.000 1.226 149 Y CA -0.688 57.396 58.100 -0.027 0.000 1.949 149 Y CB 0.111 38.523 38.460 -0.080 0.000 2.059 149 Y HN 0.378 nan 8.280 nan 0.000 0.420 150 V N 0.000 120.048 119.914 0.224 0.000 2.409 150 V HA 0.000 4.123 4.120 0.005 0.000 0.244 150 V CA 0.000 62.409 62.300 0.182 0.000 1.235 150 V CB 0.000 31.923 31.823 0.167 0.000 1.184 150 V HN 0.000 nan 8.190 nan 0.000 0.556