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 3emj_1_F DATA FIRST_RESID 13 DATA SEQUENCE NEINVIIEIP MNSGPIKYEF DKESGALFVD RFMQTTMSYP CNYGFIPDTL DATA SEQUENCE SNDGDPVDVL VVAHHPVVPG SVIKCRAIGV LMMEDESGLD EKIIAVPTSK DATA SEQUENCE LDITFDHIKE LDDLCEMLKK RIVHFFEHYK DLEKGKWVKV TGWGDKVKAE DATA SEQUENCE TLIKEGIDRN 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.498 175.510 -0.020 0.000 1.280 13 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 13 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 14 E N 0.880 121.066 120.200 -0.024 0.000 2.212 14 E HA 0.576 4.928 4.350 0.003 0.000 0.268 14 E C -0.150 176.426 176.600 -0.041 0.000 0.902 14 E CA -0.838 55.542 56.400 -0.034 0.000 0.779 14 E CB 2.372 32.053 29.700 -0.033 0.000 1.172 14 E HN 0.292 nan 8.360 nan 0.000 0.409 15 I N -0.523 120.015 120.570 -0.053 0.000 2.569 15 I HA 0.523 4.695 4.170 0.003 0.000 0.296 15 I C -0.782 175.283 176.117 -0.086 0.000 1.028 15 I CA -1.123 60.139 61.300 -0.063 0.000 1.082 15 I CB 1.772 39.736 38.000 -0.059 0.000 1.264 15 I HN 0.201 nan 8.210 nan 0.000 0.429 16 N N 4.774 123.416 118.700 -0.097 0.000 2.455 16 N HA 0.489 5.231 4.740 0.003 0.000 0.280 16 N C -0.916 174.483 175.510 -0.186 0.000 1.055 16 N CA -0.356 52.615 53.050 -0.132 0.000 0.961 16 N CB 2.381 40.795 38.487 -0.122 0.000 1.121 16 N HN 0.472 nan 8.380 nan 0.000 0.476 17 V N 3.455 123.228 119.914 -0.234 0.000 2.443 17 V HA 0.424 4.546 4.120 0.003 0.000 0.293 17 V C 0.286 176.118 176.094 -0.437 0.000 1.021 17 V CA -0.748 61.354 62.300 -0.330 0.000 0.848 17 V CB 1.428 33.101 31.823 -0.250 0.000 0.998 17 V HN 0.480 nan 8.190 nan 0.000 0.424 18 I N 5.539 125.676 120.570 -0.722 0.000 2.325 18 I HA 0.316 4.488 4.170 0.003 0.000 0.291 18 I C -0.229 175.471 176.117 -0.695 0.000 1.019 18 I CA -0.398 60.444 61.300 -0.764 0.000 1.302 18 I CB 1.012 38.350 38.000 -1.103 0.000 1.401 18 I HN 0.353 nan 8.210 nan 0.000 0.485 19 I N 6.638 126.974 120.570 -0.390 0.000 2.441 19 I HA 0.100 4.272 4.170 0.003 0.000 0.287 19 I C 1.115 177.171 176.117 -0.103 0.000 1.049 19 I CA 0.423 61.588 61.300 -0.225 0.000 1.381 19 I CB 0.922 38.839 38.000 -0.138 0.000 1.409 19 I HN 0.733 nan 8.210 nan 0.000 0.523 20 E N 5.363 125.560 120.200 -0.005 0.000 2.330 20 E HA 0.315 4.667 4.350 0.003 0.000 0.200 20 E C -0.242 176.472 176.600 0.191 0.000 0.922 20 E CA 0.501 57.009 56.400 0.180 0.000 0.935 20 E CB 0.838 30.728 29.700 0.315 0.000 0.917 20 E HN 0.477 nan 8.360 nan 0.000 0.491 21 I N 2.284 122.912 120.570 0.097 0.000 2.529 21 I HA 0.277 4.449 4.170 0.003 0.000 0.284 21 I C -2.739 173.350 176.117 -0.046 0.000 1.088 21 I CA -2.482 58.809 61.300 -0.015 0.000 1.062 21 I CB 2.210 39.946 38.000 -0.439 0.000 1.218 21 I HN -0.235 nan 8.210 nan 0.000 0.442 22 P HA 0.214 nan 4.420 nan 0.000 0.279 22 P C -0.186 177.131 177.300 0.029 0.000 1.239 22 P CA -0.617 62.496 63.100 0.021 0.000 0.789 22 P CB 0.693 32.417 31.700 0.040 0.000 0.933 23 M N 0.629 120.254 119.600 0.043 0.000 2.216 23 M HA -0.035 4.447 4.480 0.003 0.000 0.328 23 M C 0.153 176.482 176.300 0.048 0.000 1.062 23 M CA 0.822 56.149 55.300 0.045 0.000 1.012 23 M CB -0.667 31.956 32.600 0.038 0.000 1.622 23 M HN 0.287 nan 8.290 nan 0.000 0.448 24 N N -0.068 118.653 118.700 0.035 0.000 2.681 24 N HA -0.166 4.576 4.740 0.003 0.000 0.250 24 N C -0.542 175.007 175.510 0.065 0.000 1.133 24 N CA 1.273 54.349 53.050 0.043 0.000 0.732 24 N CB -1.720 36.794 38.487 0.044 0.000 1.107 24 N HN 0.955 nan 8.380 nan 0.000 0.559 25 S N -1.560 114.185 115.700 0.075 0.000 2.645 25 S HA 0.661 5.133 4.470 0.003 0.000 0.266 25 S C 1.534 176.189 174.600 0.092 0.000 1.258 25 S CA -0.354 57.895 58.200 0.081 0.000 0.990 25 S CB 1.557 64.807 63.200 0.083 0.000 0.967 25 S HN 0.336 nan 8.310 nan 0.000 0.556 26 G N 0.961 109.812 108.800 0.085 0.000 2.355 26 G HA2 0.184 4.146 3.960 0.003 0.000 0.175 26 G HA3 0.184 4.146 3.960 0.003 0.000 0.175 26 G C -1.479 173.481 174.900 0.101 0.000 1.624 26 G CA -0.007 45.147 45.100 0.089 0.000 1.021 26 G HN 0.663 nan 8.290 nan 0.000 0.465 27 P HA 0.244 nan 4.420 nan 0.000 0.261 27 P C 0.141 177.433 177.300 -0.015 0.000 1.268 27 P CA -0.084 63.074 63.100 0.096 0.000 0.833 27 P CB 0.364 32.147 31.700 0.138 0.000 1.231 28 I N 1.230 121.714 120.570 -0.142 0.000 2.379 28 I HA 0.165 4.337 4.170 0.003 0.000 0.290 28 I C 0.777 176.572 176.117 -0.535 0.000 1.063 28 I CA -0.607 60.401 61.300 -0.486 0.000 1.351 28 I CB 0.140 37.698 38.000 -0.736 0.000 1.410 28 I HN -0.086 nan 8.210 nan 0.000 0.505 29 K N 7.192 127.335 120.400 -0.428 0.000 2.268 29 K HA 0.284 4.607 4.320 0.003 0.000 0.276 29 K C -1.151 175.289 176.600 -0.266 0.000 1.080 29 K CA -0.359 55.795 56.287 -0.222 0.000 0.910 29 K CB 0.396 32.901 32.500 0.010 0.000 1.163 29 K HN 0.241 nan 8.250 nan 0.000 0.465 30 Y N 1.967 122.273 120.300 0.009 0.000 2.320 30 Y HA 0.281 4.832 4.550 0.003 0.000 0.324 30 Y C 0.065 176.053 175.900 0.147 0.000 1.190 30 Y CA -0.586 57.546 58.100 0.053 0.000 1.215 30 Y CB 1.473 39.965 38.460 0.054 0.000 1.221 30 Y HN 0.568 nan 8.280 nan 0.000 0.486 31 E N 1.663 122.074 120.200 0.352 0.000 2.260 31 E HA 0.353 4.705 4.350 0.003 0.000 0.266 31 E C -1.945 174.837 176.600 0.303 0.000 0.887 31 E CA -0.629 55.958 56.400 0.312 0.000 0.777 31 E CB 0.600 30.425 29.700 0.207 0.000 1.205 31 E HN 0.394 nan 8.360 nan 0.000 0.414 32 F N 3.286 123.363 119.950 0.211 0.000 2.533 32 F HA 0.119 4.647 4.527 0.003 0.000 0.378 32 F C 0.523 176.380 175.800 0.095 0.000 1.070 32 F CA 0.401 58.515 58.000 0.190 0.000 1.172 32 F CB 0.510 39.676 39.000 0.277 0.000 1.085 32 F HN 0.483 nan 8.300 nan 0.000 0.552 33 D N 4.023 124.478 120.400 0.091 0.000 2.336 33 D HA 0.060 4.702 4.640 0.003 0.000 0.249 33 D C 0.984 177.355 176.300 0.118 0.000 1.213 33 D CA -0.011 54.022 54.000 0.055 0.000 0.870 33 D CB 1.073 41.932 40.800 0.099 0.000 1.076 33 D HN 0.406 nan 8.370 nan 0.000 0.483 34 K N 3.051 123.493 120.400 0.070 0.000 2.103 34 K HA -0.114 4.208 4.320 0.003 0.000 0.204 34 K C 1.452 178.091 176.600 0.064 0.000 1.052 34 K CA 1.084 57.418 56.287 0.079 0.000 0.945 34 K CB -0.000 32.489 32.500 -0.019 0.000 0.722 34 K HN 0.410 nan 8.250 nan 0.000 0.443 35 E N 0.246 120.460 120.200 0.023 0.000 2.012 35 E HA -0.220 4.132 4.350 0.003 0.000 0.211 35 E C 1.705 178.339 176.600 0.056 0.000 1.029 35 E CA 2.645 59.058 56.400 0.023 0.000 0.867 35 E CB -0.426 29.272 29.700 -0.005 0.000 0.790 35 E HN 0.375 nan 8.360 nan 0.000 0.482 36 S N -1.649 114.097 115.700 0.077 0.000 2.496 36 S HA 0.138 4.610 4.470 0.003 0.000 0.224 36 S C 1.683 176.336 174.600 0.088 0.000 0.996 36 S CA 0.707 58.961 58.200 0.090 0.000 0.927 36 S CB 0.113 63.396 63.200 0.138 0.000 0.774 36 S HN 0.707 nan 8.310 nan 0.000 0.524 37 G N 0.947 109.817 108.800 0.117 0.000 2.148 37 G HA2 -0.107 3.855 3.960 0.003 0.000 0.254 37 G HA3 -0.107 3.855 3.960 0.003 0.000 0.254 37 G C 0.203 175.070 174.900 -0.056 0.000 0.981 37 G CA 0.124 45.327 45.100 0.172 0.000 0.670 37 G HN 1.242 nan 8.290 nan 0.000 0.528 38 A N -0.699 122.046 122.820 -0.125 0.000 2.279 38 A HA 0.810 5.132 4.320 0.003 0.000 0.303 38 A C 0.056 177.309 177.584 -0.551 0.000 1.108 38 A CA -0.521 51.336 52.037 -0.301 0.000 0.830 38 A CB 1.066 19.954 19.000 -0.186 0.000 1.106 38 A HN 1.072 nan 8.150 nan 0.000 0.493 39 L N 1.678 122.540 121.223 -0.603 0.000 2.268 39 L HA 0.468 4.810 4.340 0.003 0.000 0.289 39 L C -1.151 175.580 176.870 -0.230 0.000 1.064 39 L CA 0.139 54.701 54.840 -0.463 0.000 0.824 39 L CB -0.588 41.225 42.059 -0.410 0.000 1.202 39 L HN 0.518 nan 8.230 nan 0.000 0.433 40 F N 3.560 123.459 119.950 -0.086 0.000 2.399 40 F HA 0.353 4.882 4.527 0.004 0.000 0.334 40 F C 0.387 176.249 175.800 0.103 0.000 1.097 40 F CA -0.501 57.503 58.000 0.006 0.000 1.076 40 F CB 1.393 40.386 39.000 -0.012 0.000 1.162 40 F HN 0.016 nan 8.300 nan 0.000 0.495 41 V N 3.856 123.877 119.914 0.178 0.000 2.403 41 V HA -0.049 4.073 4.120 0.003 0.000 0.265 41 V C 0.697 176.811 176.094 0.033 0.000 1.034 41 V CA 0.114 62.405 62.300 -0.014 0.000 1.036 41 V CB 0.598 32.278 31.823 -0.238 0.000 1.032 41 V HN 0.783 nan 8.190 nan 0.000 0.478 42 D N 4.499 124.910 120.400 0.018 0.000 2.103 42 D HA -0.026 4.616 4.640 0.003 0.000 0.199 42 D C 0.977 177.273 176.300 -0.006 0.000 0.978 42 D CA 1.327 55.351 54.000 0.040 0.000 0.829 42 D CB 0.389 41.230 40.800 0.069 0.000 0.981 42 D HN 0.566 nan 8.370 nan 0.000 0.464 43 R N -1.637 118.806 120.500 -0.096 0.000 2.643 43 R HA 0.321 4.663 4.340 0.003 0.000 0.269 43 R C -1.312 174.854 176.300 -0.224 0.000 1.037 43 R CA -0.636 55.431 56.100 -0.056 0.000 0.894 43 R CB 1.401 31.708 30.300 0.013 0.000 1.238 43 R HN -0.120 nan 8.270 nan 0.000 0.459 44 F N 3.586 123.529 119.950 -0.012 0.000 2.404 44 F HA 0.324 4.852 4.527 0.003 0.000 0.359 44 F C 0.736 176.539 175.800 0.006 0.000 1.134 44 F CA -0.326 57.667 58.000 -0.012 0.000 1.160 44 F CB 0.664 39.660 39.000 -0.007 0.000 1.186 44 F HN 0.161 nan 8.300 nan 0.000 0.526 45 M N 3.723 123.407 119.600 0.140 0.000 2.239 45 M HA 0.015 4.497 4.480 0.003 0.000 0.348 45 M C 1.016 177.380 176.300 0.107 0.000 1.239 45 M CA 0.122 55.489 55.300 0.112 0.000 1.114 45 M CB 0.768 33.454 32.600 0.143 0.000 1.641 45 M HN 0.592 nan 8.290 nan 0.000 0.453 46 Q N 0.822 120.658 119.800 0.061 0.000 2.398 46 Q HA 0.041 4.383 4.340 0.003 0.000 0.204 46 Q C 1.177 177.201 176.000 0.041 0.000 0.932 46 Q CA 0.659 56.491 55.803 0.049 0.000 0.916 46 Q CB -0.116 28.636 28.738 0.024 0.000 1.024 46 Q HN 0.902 nan 8.270 nan 0.000 0.504 47 T N -2.324 112.253 114.554 0.038 0.000 2.793 47 T HA 0.168 4.520 4.350 0.003 0.000 0.299 47 T C 1.057 175.797 174.700 0.066 0.000 1.038 47 T CA -0.119 62.004 62.100 0.038 0.000 0.948 47 T CB 0.950 69.830 68.868 0.021 0.000 1.231 47 T HN -0.140 nan 8.240 nan 0.000 0.538 48 T N 0.272 114.866 114.554 0.067 0.000 3.105 48 T HA 0.346 4.698 4.350 0.003 0.000 0.253 48 T C 0.494 175.258 174.700 0.107 0.000 1.047 48 T CA -0.254 61.892 62.100 0.077 0.000 0.944 48 T CB -0.579 68.324 68.868 0.059 0.000 1.016 48 T HN 0.449 nan 8.240 nan 0.000 0.544 49 M N 1.141 120.823 119.600 0.137 0.000 2.249 49 M HA 0.413 4.895 4.480 0.003 0.000 0.351 49 M C 0.032 176.495 176.300 0.273 0.000 1.180 49 M CA -0.179 55.250 55.300 0.215 0.000 1.127 49 M CB 1.512 34.265 32.600 0.255 0.000 1.546 49 M HN -0.118 nan 8.290 nan 0.000 0.461 50 S N 0.775 116.592 115.700 0.195 0.000 2.537 50 S HA 0.506 4.978 4.470 0.003 0.000 0.301 50 S C -0.996 173.471 174.600 -0.222 0.000 1.092 50 S CA -0.660 57.602 58.200 0.102 0.000 1.048 50 S CB 0.837 64.079 63.200 0.071 0.000 1.053 50 S HN 0.401 nan 8.310 nan 0.000 0.501 51 Y N 3.568 123.608 120.300 -0.433 0.000 2.811 51 Y HA 0.071 4.623 4.550 0.003 0.000 0.334 51 Y C -1.120 174.424 175.900 -0.592 0.000 1.247 51 Y CA -0.929 56.654 58.100 -0.862 0.000 1.526 51 Y CB 0.393 38.575 38.460 -0.463 0.000 1.284 51 Y HN 0.515 nan 8.280 nan 0.000 0.586 52 P HA 0.048 nan 4.420 nan 0.000 0.235 52 P C -0.407 176.837 177.300 -0.093 0.000 1.177 52 P CA 0.759 63.687 63.100 -0.287 0.000 0.785 52 P CB 0.426 31.957 31.700 -0.281 0.000 0.885 53 C N -0.958 118.318 119.300 -0.041 0.000 3.241 53 C HA 0.370 4.832 4.460 0.003 0.000 0.312 53 C C -0.110 174.943 174.990 0.106 0.000 1.350 53 C CA -1.004 58.047 59.018 0.054 0.000 1.415 53 C CB 1.343 29.148 27.740 0.107 0.000 1.770 53 C HN 0.084 nan 8.230 nan 0.000 0.466 54 N N 1.047 119.790 118.700 0.072 0.000 2.492 54 N HA 0.244 4.986 4.740 0.003 0.000 0.262 54 N C -1.125 174.464 175.510 0.132 0.000 1.202 54 N CA 0.358 53.445 53.050 0.062 0.000 0.926 54 N CB 0.593 39.081 38.487 0.001 0.000 1.078 54 N HN 0.764 nan 8.380 nan 0.000 0.454 55 Y N 0.322 120.610 120.300 -0.020 0.000 2.477 55 Y HA 0.619 5.170 4.550 0.003 0.000 0.347 55 Y C 0.129 176.032 175.900 0.006 0.000 0.981 55 Y CA -0.370 57.750 58.100 0.033 0.000 1.033 55 Y CB 1.330 39.848 38.460 0.097 0.000 1.245 55 Y HN 0.619 nan 8.280 nan 0.000 0.455 56 G N 3.482 111.797 108.800 -0.808 0.000 2.637 56 G HA2 0.401 4.363 3.960 0.003 0.000 0.112 56 G HA3 0.401 4.363 3.960 0.003 0.000 0.112 56 G C -1.638 172.998 174.900 -0.441 0.000 1.181 56 G CA -0.074 44.645 45.100 -0.635 0.000 1.150 56 G HN 1.025 nan 8.290 nan 0.000 0.561 57 F N -1.092 118.655 119.950 -0.337 0.000 2.741 57 F HA 0.809 5.338 4.527 0.004 0.000 0.313 57 F C -1.388 174.302 175.800 -0.184 0.000 1.153 57 F CA -1.651 56.210 58.000 -0.232 0.000 0.931 57 F CB 1.001 39.893 39.000 -0.179 0.000 1.335 57 F HN 0.434 nan 8.300 nan 0.000 0.460 58 I N 2.597 123.229 120.570 0.103 0.000 2.321 58 I HA 0.402 4.574 4.170 0.003 0.000 0.291 58 I C -2.447 173.788 176.117 0.196 0.000 0.998 58 I CA -2.135 59.170 61.300 0.008 0.000 1.227 58 I CB 1.287 39.291 38.000 0.007 0.000 1.368 58 I HN 0.279 nan 8.210 nan 0.000 0.466 59 P HA 0.003 nan 4.420 nan 0.000 0.268 59 P C -0.460 176.894 177.300 0.090 0.000 1.208 59 P CA 0.205 63.401 63.100 0.160 0.000 0.777 59 P CB 0.288 32.001 31.700 0.021 0.000 0.875 60 D N -1.532 118.917 120.400 0.082 0.000 2.772 60 D HA -0.131 4.511 4.640 0.003 0.000 0.233 60 D C 0.171 176.489 176.300 0.030 0.000 1.143 60 D CA 1.433 55.456 54.000 0.038 0.000 0.700 60 D CB -1.772 39.042 40.800 0.023 0.000 1.076 60 D HN 0.569 nan 8.370 nan 0.000 0.430 61 T N -2.899 111.680 114.554 0.041 0.000 2.910 61 T HA 0.738 5.090 4.350 0.003 0.000 0.287 61 T C -0.622 174.083 174.700 0.008 0.000 1.050 61 T CA -1.038 61.077 62.100 0.024 0.000 1.011 61 T CB 2.865 71.753 68.868 0.033 0.000 1.195 61 T HN 0.012 nan 8.240 nan 0.000 0.540 62 L N 2.347 123.570 121.223 -0.000 0.000 2.753 62 L HA 0.491 4.833 4.340 0.003 0.000 0.259 62 L C 0.221 177.084 176.870 -0.011 0.000 0.958 62 L CA -0.231 54.601 54.840 -0.014 0.000 0.955 62 L CB 1.485 43.535 42.059 -0.014 0.000 1.317 62 L HN 1.181 nan 8.230 nan 0.000 0.436 63 S N 2.450 118.142 115.700 -0.014 0.000 2.652 63 S HA 0.382 4.854 4.470 0.003 0.000 0.267 63 S C 1.052 175.644 174.600 -0.014 0.000 1.201 63 S CA -0.139 58.055 58.200 -0.011 0.000 0.996 63 S CB 0.719 63.914 63.200 -0.008 0.000 1.054 63 S HN 0.643 nan 8.310 nan 0.000 0.561 64 N N 1.591 120.283 118.700 -0.014 0.000 2.069 64 N HA -0.175 4.567 4.740 0.003 0.000 0.191 64 N C 1.072 176.571 175.510 -0.019 0.000 1.031 64 N CA 1.734 54.774 53.050 -0.015 0.000 0.852 64 N CB -0.452 38.026 38.487 -0.015 0.000 1.018 64 N HN 0.867 nan 8.380 nan 0.000 0.423 65 D N 0.023 120.410 120.400 -0.021 0.000 2.390 65 D HA -0.031 4.611 4.640 0.003 0.000 0.235 65 D C 1.171 177.454 176.300 -0.027 0.000 1.040 65 D CA 0.870 54.855 54.000 -0.025 0.000 0.923 65 D CB -0.519 40.266 40.800 -0.026 0.000 0.886 65 D HN 0.364 nan 8.370 nan 0.000 0.532 66 G N -0.195 108.589 108.800 -0.027 0.000 2.184 66 G HA2 -0.252 3.710 3.960 0.003 0.000 0.264 66 G HA3 -0.252 3.710 3.960 0.003 0.000 0.264 66 G C -0.223 174.652 174.900 -0.042 0.000 0.975 66 G CA 0.320 45.402 45.100 -0.031 0.000 0.642 66 G HN 0.474 nan 8.290 nan 0.000 0.536 67 D N 1.267 121.641 120.400 -0.043 0.000 2.229 67 D HA 0.478 5.120 4.640 0.003 0.000 0.249 67 D C -1.966 174.296 176.300 -0.064 0.000 1.027 67 D CA -1.351 52.611 54.000 -0.064 0.000 0.923 67 D CB 1.564 42.335 40.800 -0.049 0.000 1.174 67 D HN 0.085 nan 8.370 nan 0.000 0.443 68 P HA -0.056 nan 4.420 nan 0.000 0.267 68 P C -0.061 177.237 177.300 -0.004 0.000 1.201 68 P CA -0.225 62.830 63.100 -0.077 0.000 0.775 68 P CB 0.536 32.100 31.700 -0.226 0.000 0.854 69 V N 3.361 123.298 119.914 0.039 0.000 2.529 69 V HA 0.040 4.162 4.120 0.003 0.000 0.292 69 V C 0.785 176.926 176.094 0.079 0.000 1.028 69 V CA 0.521 62.849 62.300 0.047 0.000 1.074 69 V CB -0.046 31.796 31.823 0.032 0.000 0.958 69 V HN 0.683 nan 8.190 nan 0.000 0.481 70 D N 4.688 125.127 120.400 0.066 0.000 2.252 70 D HA 0.623 5.265 4.640 0.003 0.000 0.245 70 D C -0.801 175.516 176.300 0.030 0.000 1.009 70 D CA -0.612 53.415 54.000 0.045 0.000 0.870 70 D CB 2.185 43.044 40.800 0.097 0.000 1.251 70 D HN 0.211 nan 8.370 nan 0.000 0.460 71 V N 0.809 120.686 119.914 -0.062 0.000 2.760 71 V HA 0.339 4.461 4.120 0.003 0.000 0.309 71 V C -0.283 175.850 176.094 0.066 0.000 1.077 71 V CA -0.900 61.398 62.300 -0.004 0.000 0.910 71 V CB 1.766 33.551 31.823 -0.063 0.000 1.008 71 V HN 0.488 nan 8.190 nan 0.000 0.424 72 L N 4.367 125.691 121.223 0.168 0.000 2.264 72 L HA 0.567 4.909 4.340 0.003 0.000 0.289 72 L C -0.437 176.483 176.870 0.084 0.000 1.044 72 L CA -0.565 54.404 54.840 0.215 0.000 0.807 72 L CB 1.622 43.856 42.059 0.292 0.000 1.192 72 L HN 0.418 nan 8.230 nan 0.000 0.425 73 V N 4.654 124.588 119.914 0.032 0.000 2.318 73 V HA 0.203 4.325 4.120 0.003 0.000 0.271 73 V C 0.291 176.335 176.094 -0.084 0.000 1.030 73 V CA -0.705 61.556 62.300 -0.066 0.000 0.844 73 V CB 1.372 33.126 31.823 -0.116 0.000 1.015 73 V HN 0.410 nan 8.190 nan 0.000 0.460 74 V N 5.223 125.070 119.914 -0.111 0.000 2.446 74 V HA 0.631 4.753 4.120 0.003 0.000 0.276 74 V C 0.664 176.563 176.094 -0.326 0.000 1.030 74 V CA 0.523 62.762 62.300 -0.102 0.000 1.033 74 V CB 0.605 32.425 31.823 -0.004 0.000 0.993 74 V HN 1.028 nan 8.190 nan 0.000 0.477 75 A N 3.220 125.932 122.820 -0.180 0.000 2.564 75 A HA 0.688 5.010 4.320 0.003 0.000 0.288 75 A C 0.075 177.651 177.584 -0.013 0.000 1.164 75 A CA -0.527 51.395 52.037 -0.192 0.000 0.712 75 A CB 0.936 19.847 19.000 -0.148 0.000 1.303 75 A HN 0.853 nan 8.150 nan 0.000 0.418 76 H N -0.612 118.560 119.070 0.169 0.000 2.563 76 H HA 0.224 4.782 4.556 0.004 0.000 0.264 76 H C -0.352 174.721 175.328 -0.424 0.000 0.957 76 H CA 0.656 56.626 56.048 -0.131 0.000 1.173 76 H CB 0.262 29.874 29.762 -0.250 0.000 1.420 76 H HN 0.522 nan 8.280 nan 0.000 0.551 77 H N -1.002 118.174 119.070 0.177 0.000 3.012 77 H HA 0.211 4.769 4.556 0.003 0.000 0.367 77 H C -2.582 172.782 175.328 0.060 0.000 1.211 77 H CA -2.066 54.047 56.048 0.108 0.000 1.139 77 H CB 1.853 31.675 29.762 0.102 0.000 1.838 77 H HN 0.025 nan 8.280 nan 0.000 0.550 78 P HA 0.255 nan 4.420 nan 0.000 0.276 78 P C -0.395 176.949 177.300 0.073 0.000 1.252 78 P CA -0.467 62.692 63.100 0.099 0.000 0.802 78 P CB 1.498 33.248 31.700 0.083 0.000 1.035 79 V N 0.684 120.619 119.914 0.035 0.000 2.962 79 V HA 0.268 4.390 4.120 0.003 0.000 0.313 79 V C 0.253 176.346 176.094 -0.002 0.000 1.099 79 V CA -1.028 61.277 62.300 0.009 0.000 0.971 79 V CB 2.491 34.307 31.823 -0.012 0.000 1.028 79 V HN 0.489 nan 8.190 nan 0.000 0.430 80 V N 2.446 122.352 119.914 -0.014 0.000 2.924 80 V HA 0.436 4.558 4.120 0.003 0.000 0.305 80 V C -2.384 173.686 176.094 -0.040 0.000 1.073 80 V CA -1.592 60.695 62.300 -0.022 0.000 1.098 80 V CB 0.204 32.011 31.823 -0.027 0.000 1.000 80 V HN 0.739 nan 8.190 nan 0.000 0.484 81 P HA 0.351 nan 4.420 nan 0.000 0.267 81 P C 0.902 178.175 177.300 -0.045 0.000 1.205 81 P CA 1.537 64.587 63.100 -0.082 0.000 0.765 81 P CB 0.815 32.362 31.700 -0.256 0.000 0.828 82 G N 1.591 110.395 108.800 0.006 0.000 2.195 82 G HA2 -0.199 3.763 3.960 0.003 0.000 0.224 82 G HA3 -0.199 3.763 3.960 0.003 0.000 0.224 82 G C 0.347 175.212 174.900 -0.058 0.000 0.990 82 G CA 0.225 45.364 45.100 0.065 0.000 0.639 82 G HN 0.793 nan 8.290 nan 0.000 0.514 83 S N -0.814 114.835 115.700 -0.084 0.000 2.693 83 S HA 0.803 5.275 4.470 0.003 0.000 0.276 83 S C -0.145 174.364 174.600 -0.152 0.000 1.192 83 S CA -0.157 57.986 58.200 -0.096 0.000 0.994 83 S CB 2.554 65.715 63.200 -0.067 0.000 1.012 83 S HN 1.085 nan 8.310 nan 0.000 0.550 84 V N 1.636 121.466 119.914 -0.140 0.000 2.531 84 V HA 0.464 4.586 4.120 0.003 0.000 0.301 84 V C -0.600 175.411 176.094 -0.138 0.000 1.034 84 V CA -0.628 61.567 62.300 -0.175 0.000 0.865 84 V CB 1.168 32.890 31.823 -0.168 0.000 0.995 84 V HN 0.840 nan 8.190 nan 0.000 0.424 85 I N 4.176 124.654 120.570 -0.154 0.000 2.362 85 I HA 0.425 4.597 4.170 0.003 0.000 0.289 85 I C 0.118 176.157 176.117 -0.130 0.000 0.994 85 I CA -0.752 60.470 61.300 -0.129 0.000 1.158 85 I CB 1.600 39.520 38.000 -0.134 0.000 1.315 85 I HN 0.499 nan 8.210 nan 0.000 0.451 86 K N 5.841 126.178 120.400 -0.105 0.000 2.379 86 K HA 0.380 4.702 4.320 0.003 0.000 0.284 86 K C -0.495 176.043 176.600 -0.103 0.000 1.044 86 K CA -0.183 56.047 56.287 -0.094 0.000 0.974 86 K CB 0.575 33.033 32.500 -0.069 0.000 0.962 86 K HN 0.758 nan 8.250 nan 0.000 0.474 87 C N 0.924 120.162 119.300 -0.104 0.000 3.291 87 C HA 0.724 5.186 4.460 0.003 0.000 0.316 87 C C -1.238 173.700 174.990 -0.086 0.000 1.391 87 C CA -1.477 57.471 59.018 -0.116 0.000 1.394 87 C CB 1.473 29.127 27.740 -0.145 0.000 1.744 87 C HN 1.014 nan 8.230 nan 0.000 0.461 88 R N 1.045 121.494 120.500 -0.084 0.000 2.513 88 R HA 0.756 5.098 4.340 0.003 0.000 0.301 88 R C -0.410 175.858 176.300 -0.053 0.000 0.968 88 R CA -0.216 55.850 56.100 -0.057 0.000 0.872 88 R CB 1.463 31.738 30.300 -0.041 0.000 1.177 88 R HN 1.232 nan 8.270 nan 0.000 0.444 89 A N 3.820 126.619 122.820 -0.036 0.000 2.498 89 A HA 0.260 4.582 4.320 0.003 0.000 0.239 89 A C 0.928 178.505 177.584 -0.012 0.000 1.068 89 A CA -0.437 51.588 52.037 -0.020 0.000 0.766 89 A CB -0.177 18.819 19.000 -0.007 0.000 1.003 89 A HN 1.000 nan 8.150 nan 0.000 0.497 90 I N -0.956 119.613 120.570 -0.003 0.000 4.338 90 I HA 0.608 4.780 4.170 0.003 0.000 0.329 90 I C 0.540 176.668 176.117 0.017 0.000 1.378 90 I CA 0.216 61.515 61.300 -0.001 0.000 1.170 90 I CB 0.296 38.287 38.000 -0.015 0.000 1.206 90 I HN 0.800 nan 8.210 nan 0.000 0.432 91 G N 0.627 109.453 108.800 0.044 0.000 2.320 91 G HA2 0.503 4.465 3.960 0.003 0.000 0.296 91 G HA3 0.503 4.465 3.960 0.003 0.000 0.296 91 G C -1.870 173.106 174.900 0.127 0.000 1.306 91 G CA -0.366 44.788 45.100 0.090 0.000 0.836 91 G HN -0.033 nan 8.290 nan 0.000 0.517 92 V N -0.094 119.932 119.914 0.188 0.000 2.841 92 V HA 0.723 4.845 4.120 0.003 0.000 0.310 92 V C -0.961 175.243 176.094 0.183 0.000 1.090 92 V CA -0.792 61.594 62.300 0.143 0.000 0.930 92 V CB 1.809 33.677 31.823 0.075 0.000 1.014 92 V HN 0.990 nan 8.190 nan 0.000 0.425 93 L N 4.638 125.869 121.223 0.014 0.000 2.296 93 L HA 0.733 5.075 4.340 0.003 0.000 0.286 93 L C -0.477 176.224 176.870 -0.282 0.000 1.023 93 L CA -0.055 54.614 54.840 -0.286 0.000 0.812 93 L CB 1.393 43.199 42.059 -0.422 0.000 1.223 93 L HN 0.694 nan 8.230 nan 0.000 0.421 94 M N 6.486 125.888 119.600 -0.330 0.000 2.294 94 M HA 0.554 5.036 4.480 0.003 0.000 0.335 94 M C -0.835 175.320 176.300 -0.241 0.000 1.079 94 M CA -0.191 54.978 55.300 -0.218 0.000 0.982 94 M CB 1.898 34.419 32.600 -0.133 0.000 1.651 94 M HN 0.601 nan 8.290 nan 0.000 0.437 95 M N 2.189 121.673 119.600 -0.194 0.000 2.631 95 M HA 0.481 4.963 4.480 0.003 0.000 0.288 95 M C -0.937 175.287 176.300 -0.126 0.000 1.260 95 M CA -0.659 54.536 55.300 -0.175 0.000 0.842 95 M CB 3.308 35.770 32.600 -0.230 0.000 1.743 95 M HN 0.624 nan 8.290 nan 0.000 0.461 96 E N 0.530 120.668 120.200 -0.104 0.000 2.317 96 E HA 0.649 5.001 4.350 0.003 0.000 0.270 96 E C -2.014 174.372 176.600 -0.357 0.000 0.885 96 E CA -0.818 55.498 56.400 -0.141 0.000 0.760 96 E CB 2.466 32.152 29.700 -0.023 0.000 1.227 96 E HN 0.653 nan 8.360 nan 0.000 0.434 97 D N 0.263 120.329 120.400 -0.557 0.000 2.758 97 D HA 0.035 4.677 4.640 0.003 0.000 0.262 97 D C 0.741 176.337 176.300 -1.173 0.000 1.113 97 D CA -0.602 52.750 54.000 -1.080 0.000 1.114 97 D CB 0.089 40.510 40.800 -0.632 0.000 1.363 97 D HN 0.488 nan 8.370 nan 0.000 0.617 98 E N -0.411 119.078 120.200 -1.184 0.000 2.515 98 E HA -0.046 4.306 4.350 0.003 0.000 0.201 98 E C -0.095 176.369 176.600 -0.226 0.000 1.071 98 E CA 0.466 56.523 56.400 -0.572 0.000 0.880 98 E CB -0.385 29.094 29.700 -0.368 0.000 0.828 98 E HN 0.269 nan 8.360 nan 0.000 0.540 99 S N -0.538 115.003 115.700 -0.264 0.000 3.053 99 S HA 0.492 4.964 4.470 0.003 0.000 0.255 99 S C 0.402 174.932 174.600 -0.117 0.000 0.976 99 S CA -0.186 57.929 58.200 -0.142 0.000 1.159 99 S CB 1.306 64.426 63.200 -0.134 0.000 1.110 99 S HN 0.701 nan 8.310 nan 0.000 0.633 100 G N 1.814 110.534 108.800 -0.134 0.000 2.428 100 G HA2 -0.054 3.909 3.960 0.003 0.000 0.202 100 G HA3 -0.054 3.909 3.960 0.003 0.000 0.202 100 G C -1.509 173.325 174.900 -0.110 0.000 1.247 100 G CA -1.175 43.874 45.100 -0.086 0.000 1.020 100 G HN 0.163 nan 8.290 nan 0.000 0.529 101 L N 1.327 122.505 121.223 -0.074 0.000 2.367 101 L HA 0.611 4.953 4.340 0.003 0.000 0.275 101 L C 0.142 176.960 176.870 -0.086 0.000 1.129 101 L CA 0.128 54.922 54.840 -0.076 0.000 0.839 101 L CB 0.842 42.872 42.059 -0.050 0.000 1.133 101 L HN 0.741 nan 8.230 nan 0.000 0.453 102 D N 1.882 122.218 120.400 -0.107 0.000 2.646 102 D HA 0.514 5.156 4.640 0.003 0.000 0.245 102 D C -0.885 175.346 176.300 -0.115 0.000 1.099 102 D CA -0.314 53.624 54.000 -0.103 0.000 0.849 102 D CB 1.679 42.406 40.800 -0.123 0.000 1.448 102 D HN 0.519 nan 8.370 nan 0.000 0.489 103 E N 1.949 122.099 120.200 -0.084 0.000 2.288 103 E HA 0.539 4.892 4.350 0.003 0.000 0.268 103 E C -0.777 175.787 176.600 -0.060 0.000 0.885 103 E CA -1.000 55.349 56.400 -0.086 0.000 0.767 103 E CB 2.364 32.033 29.700 -0.051 0.000 1.220 103 E HN 0.156 nan 8.360 nan 0.000 0.427 104 K N 2.052 122.409 120.400 -0.071 0.000 2.507 104 K HA 0.380 4.702 4.320 0.003 0.000 0.251 104 K C -0.949 175.666 176.600 0.024 0.000 0.943 104 K CA -0.788 55.491 56.287 -0.013 0.000 0.794 104 K CB 1.924 34.395 32.500 -0.049 0.000 1.188 104 K HN 0.338 nan 8.250 nan 0.000 0.428 105 I N 3.377 123.974 120.570 0.045 0.000 2.648 105 I HA 0.003 4.175 4.170 0.003 0.000 0.284 105 I C 0.129 176.292 176.117 0.077 0.000 1.153 105 I CA 0.037 61.368 61.300 0.052 0.000 1.426 105 I CB 0.326 38.342 38.000 0.027 0.000 1.381 105 I HN 0.343 nan 8.210 nan 0.000 0.571 106 I N 6.262 126.889 120.570 0.094 0.000 2.321 106 I HA 0.568 4.740 4.170 0.003 0.000 0.291 106 I C 0.297 176.435 176.117 0.034 0.000 0.998 106 I CA -0.412 60.948 61.300 0.099 0.000 1.227 106 I CB 0.519 38.618 38.000 0.166 0.000 1.368 106 I HN 0.596 nan 8.210 nan 0.000 0.466 107 A N 6.608 129.424 122.820 -0.007 0.000 2.413 107 A HA 0.891 5.213 4.320 0.003 0.000 0.307 107 A C -0.572 176.932 177.584 -0.133 0.000 1.087 107 A CA -0.556 51.443 52.037 -0.063 0.000 0.750 107 A CB 2.184 21.138 19.000 -0.076 0.000 1.296 107 A HN 0.571 nan 8.150 nan 0.000 0.423 108 V N -1.562 118.236 119.914 -0.192 0.000 2.864 108 V HA 0.804 4.926 4.120 0.003 0.000 0.314 108 V C -3.067 172.789 176.094 -0.396 0.000 1.073 108 V CA -2.844 59.212 62.300 -0.406 0.000 0.956 108 V CB 1.511 33.127 31.823 -0.345 0.000 1.023 108 V HN 0.641 nan 8.190 nan 0.000 0.435 109 P HA 0.168 nan 4.420 nan 0.000 0.267 109 P C 0.348 177.544 177.300 -0.173 0.000 1.200 109 P CA 0.355 63.258 63.100 -0.329 0.000 0.772 109 P CB 0.094 31.585 31.700 -0.349 0.000 0.855 110 T N -0.906 113.592 114.554 -0.093 0.000 2.791 110 T HA 0.012 4.364 4.350 0.003 0.000 0.323 110 T C 1.273 175.981 174.700 0.013 0.000 1.082 110 T CA -0.061 62.019 62.100 -0.034 0.000 1.084 110 T CB -0.130 68.722 68.868 -0.027 0.000 0.992 110 T HN 0.184 nan 8.240 nan 0.000 0.547 111 S N 0.232 115.955 115.700 0.037 0.000 2.481 111 S HA -0.012 4.460 4.470 0.003 0.000 0.231 111 S C 1.947 176.581 174.600 0.058 0.000 0.996 111 S CA 0.496 58.738 58.200 0.070 0.000 0.942 111 S CB -0.279 62.962 63.200 0.067 0.000 0.768 111 S HN 0.685 nan 8.310 nan 0.000 0.520 112 K N 0.984 121.404 120.400 0.033 0.000 2.025 112 K HA 0.058 4.380 4.320 0.003 0.000 0.207 112 K C 1.884 178.503 176.600 0.032 0.000 1.049 112 K CA 0.975 57.278 56.287 0.026 0.000 0.933 112 K CB -0.176 32.330 32.500 0.010 0.000 0.714 112 K HN 0.269 nan 8.250 nan 0.000 0.438 113 L N 0.154 121.392 121.223 0.025 0.000 2.027 113 L HA -0.098 4.244 4.340 0.003 0.000 0.206 113 L C 0.601 177.518 176.870 0.079 0.000 1.074 113 L CA 1.100 55.958 54.840 0.031 0.000 0.745 113 L CB -0.167 41.891 42.059 -0.002 0.000 0.898 113 L HN 0.259 nan 8.230 nan 0.000 0.433 114 D N -0.905 119.565 120.400 0.116 0.000 2.375 114 D HA 0.102 4.745 4.640 0.003 0.000 0.241 114 D C 0.323 176.766 176.300 0.238 0.000 1.361 114 D CA -0.343 53.787 54.000 0.216 0.000 0.995 114 D CB 1.594 42.609 40.800 0.359 0.000 1.312 114 D HN -0.096 nan 8.370 nan 0.000 0.576 115 I N 3.286 123.955 120.570 0.165 0.000 2.916 115 I HA -0.146 4.026 4.170 0.003 0.000 0.267 115 I C 2.086 178.300 176.117 0.162 0.000 1.263 115 I CA 1.734 63.116 61.300 0.137 0.000 1.471 115 I CB -0.366 37.687 38.000 0.089 0.000 1.089 115 I HN 0.496 nan 8.210 nan 0.000 0.468 116 T N -2.939 111.723 114.554 0.180 0.000 3.035 116 T HA -0.095 4.257 4.350 0.003 0.000 0.268 116 T C 1.502 176.244 174.700 0.069 0.000 1.109 116 T CA 0.853 63.023 62.100 0.116 0.000 1.119 116 T CB -0.860 68.043 68.868 0.059 0.000 0.900 116 T HN 0.274 nan 8.240 nan 0.000 0.503 117 F N 1.439 121.456 119.950 0.113 0.000 2.797 117 F HA 0.290 4.819 4.527 0.003 0.000 0.302 117 F C 1.818 177.581 175.800 -0.062 0.000 1.130 117 F CA -0.507 57.466 58.000 -0.046 0.000 1.387 117 F CB -0.308 38.641 39.000 -0.086 0.000 1.107 117 F HN 0.159 nan 8.300 nan 0.000 0.577 118 D N 0.207 120.725 120.400 0.197 0.000 2.123 118 D HA -0.238 4.404 4.640 0.003 0.000 0.196 118 D C 1.989 178.360 176.300 0.118 0.000 0.992 118 D CA 1.601 55.688 54.000 0.145 0.000 0.833 118 D CB -0.089 40.794 40.800 0.137 0.000 0.954 118 D HN 0.574 nan 8.370 nan 0.000 0.455 119 H N -1.585 117.510 119.070 0.041 0.000 2.556 119 H HA 0.129 4.687 4.556 0.003 0.000 0.268 119 H C 0.046 175.391 175.328 0.029 0.000 0.996 119 H CA -0.156 55.905 56.048 0.021 0.000 1.157 119 H CB -0.024 29.738 29.762 -0.001 0.000 1.355 119 H HN 0.029 nan 8.280 nan 0.000 0.597 120 I N 2.695 123.070 120.570 -0.325 0.000 2.278 120 I HA 0.055 4.227 4.170 0.003 0.000 0.296 120 I C 0.425 176.504 176.117 -0.064 0.000 1.121 120 I CA -0.160 61.010 61.300 -0.216 0.000 1.267 120 I CB 0.905 38.821 38.000 -0.141 0.000 1.447 120 I HN 0.353 nan 8.210 nan 0.000 0.509 121 K N 3.208 123.585 120.400 -0.040 0.000 2.350 121 K HA 0.275 4.597 4.320 0.003 0.000 0.196 121 K C 0.624 177.212 176.600 -0.020 0.000 1.084 121 K CA 0.361 56.639 56.287 -0.016 0.000 0.967 121 K CB 1.177 33.677 32.500 -0.000 0.000 0.950 121 K HN 0.424 nan 8.250 nan 0.000 0.512 122 E N 0.263 120.444 120.200 -0.030 0.000 2.393 122 E HA 0.174 4.526 4.350 0.003 0.000 0.265 122 E C 0.890 177.449 176.600 -0.069 0.000 0.941 122 E CA -0.623 55.753 56.400 -0.039 0.000 0.801 122 E CB 1.538 31.218 29.700 -0.034 0.000 1.313 122 E HN -0.244 nan 8.360 nan 0.000 0.435 123 L N 1.302 122.467 121.223 -0.097 0.000 2.129 123 L HA -0.182 4.160 4.340 0.003 0.000 0.212 123 L C 1.469 178.217 176.870 -0.203 0.000 1.087 123 L CA 1.739 56.465 54.840 -0.189 0.000 0.757 123 L CB -0.738 41.143 42.059 -0.296 0.000 0.896 123 L HN 0.472 nan 8.230 nan 0.000 0.434 124 D N -0.549 119.764 120.400 -0.146 0.000 2.310 124 D HA -0.138 4.504 4.640 0.003 0.000 0.212 124 D C 1.588 177.838 176.300 -0.084 0.000 0.965 124 D CA 0.708 54.636 54.000 -0.120 0.000 0.879 124 D CB 0.015 40.768 40.800 -0.078 0.000 0.921 124 D HN 0.384 nan 8.370 nan 0.000 0.510 125 D N -0.013 120.343 120.400 -0.073 0.000 2.277 125 D HA -0.004 4.638 4.640 0.003 0.000 0.208 125 D C 0.874 177.144 176.300 -0.050 0.000 0.962 125 D CA 0.147 54.120 54.000 -0.045 0.000 0.865 125 D CB 0.535 41.306 40.800 -0.049 0.000 0.939 125 D HN 0.244 nan 8.370 nan 0.000 0.510 126 L N 0.916 122.093 121.223 -0.076 0.000 2.397 126 L HA 0.082 4.424 4.340 0.003 0.000 0.271 126 L C 0.879 177.719 176.870 -0.050 0.000 1.148 126 L CA -0.702 54.102 54.840 -0.059 0.000 0.825 126 L CB 1.008 43.018 42.059 -0.082 0.000 1.117 126 L HN 0.035 nan 8.230 nan 0.000 0.456 127 C N 3.446 122.736 119.300 -0.018 0.000 2.067 127 C HA -0.100 4.362 4.460 0.003 0.000 0.397 127 C C 1.983 176.961 174.990 -0.020 0.000 1.545 127 C CA -0.349 58.665 59.018 -0.008 0.000 1.460 127 C CB -0.501 27.247 27.740 0.013 0.000 2.591 127 C HN 0.842 nan 8.230 nan 0.000 0.585 128 E N 3.674 123.863 120.200 -0.018 0.000 2.110 128 E HA -0.188 4.164 4.350 0.003 0.000 0.193 128 E C 1.784 178.394 176.600 0.017 0.000 0.988 128 E CA 1.319 57.709 56.400 -0.016 0.000 0.804 128 E CB -0.333 29.362 29.700 -0.009 0.000 0.745 128 E HN 0.892 nan 8.360 nan 0.000 0.458 129 M N 0.449 120.062 119.600 0.021 0.000 2.200 129 M HA -0.051 4.431 4.480 0.003 0.000 0.265 129 M C 2.007 178.338 176.300 0.052 0.000 1.066 129 M CA 0.771 56.090 55.300 0.033 0.000 1.127 129 M CB -0.372 32.240 32.600 0.020 0.000 1.379 129 M HN 0.155 nan 8.290 nan 0.000 0.420 130 L N 0.110 121.362 121.223 0.048 0.000 2.017 130 L HA -0.188 4.154 4.340 0.003 0.000 0.208 130 L C 2.035 178.973 176.870 0.113 0.000 1.073 130 L CA 2.006 56.887 54.840 0.070 0.000 0.745 130 L CB -0.806 41.287 42.059 0.057 0.000 0.894 130 L HN 0.262 nan 8.230 nan 0.000 0.432 131 K N -0.428 120.026 120.400 0.090 0.000 2.063 131 K HA -0.210 4.112 4.320 0.003 0.000 0.208 131 K C 2.155 178.936 176.600 0.301 0.000 1.048 131 K CA 1.906 58.291 56.287 0.164 0.000 0.928 131 K CB -0.166 32.304 32.500 -0.050 0.000 0.713 131 K HN 0.324 nan 8.250 nan 0.000 0.442 132 K N 0.456 120.979 120.400 0.204 0.000 2.032 132 K HA -0.199 4.123 4.320 0.003 0.000 0.209 132 K C 2.214 178.945 176.600 0.220 0.000 1.048 132 K CA 1.494 57.905 56.287 0.207 0.000 0.927 132 K CB -0.125 32.448 32.500 0.122 0.000 0.712 132 K HN 0.075 nan 8.250 nan 0.000 0.441 133 R N 1.205 121.806 120.500 0.167 0.000 2.096 133 R HA -0.119 4.223 4.340 0.003 0.000 0.235 133 R C 2.085 178.530 176.300 0.241 0.000 1.127 133 R CA 1.305 57.505 56.100 0.167 0.000 0.968 133 R CB -0.218 30.141 30.300 0.098 0.000 0.861 133 R HN 0.148 nan 8.270 nan 0.000 0.440 134 I N 0.001 120.724 120.570 0.254 0.000 2.179 134 I HA -0.253 3.919 4.170 0.003 0.000 0.242 134 I C 2.212 178.567 176.117 0.396 0.000 1.088 134 I CA 1.021 62.504 61.300 0.306 0.000 1.357 134 I CB -0.201 38.021 38.000 0.369 0.000 1.051 134 I HN 0.038 nan 8.210 nan 0.000 0.409 135 V N 0.496 120.628 119.914 0.363 0.000 2.392 135 V HA -0.342 3.780 4.120 0.003 0.000 0.249 135 V C 2.503 178.782 176.094 0.308 0.000 1.059 135 V CA 2.158 64.631 62.300 0.289 0.000 1.051 135 V CB -0.955 31.022 31.823 0.257 0.000 0.658 135 V HN 0.542 nan 8.190 nan 0.000 0.455 136 H N -1.244 117.976 119.070 0.249 0.000 2.428 136 H HA -0.158 4.400 4.556 0.003 0.000 0.296 136 H C 2.240 177.745 175.328 0.296 0.000 1.062 136 H CA 1.873 58.101 56.048 0.300 0.000 1.350 136 H CB 0.039 29.938 29.762 0.228 0.000 1.403 136 H HN 0.464 nan 8.280 nan 0.000 0.533 137 F N 0.742 120.743 119.950 0.084 0.000 2.084 137 F HA -0.168 4.361 4.527 0.004 0.000 0.296 137 F C 1.880 177.526 175.800 -0.258 0.000 1.111 137 F CA 1.304 59.201 58.000 -0.172 0.000 1.224 137 F CB -0.885 37.860 39.000 -0.424 0.000 0.991 137 F HN -0.006 nan 8.300 nan 0.000 0.471 138 F N 1.331 121.219 119.950 -0.103 0.000 2.171 138 F HA -0.126 4.403 4.527 0.004 0.000 0.300 138 F C 2.402 178.160 175.800 -0.069 0.000 1.090 138 F CA 1.809 59.699 58.000 -0.183 0.000 1.293 138 F CB -0.793 38.162 39.000 -0.075 0.000 1.013 138 F HN 0.085 nan 8.300 nan 0.000 0.486 139 E N -1.515 118.693 120.200 0.013 0.000 2.418 139 E HA -0.131 4.221 4.350 0.003 0.000 0.197 139 E C 1.147 177.414 176.600 -0.556 0.000 1.026 139 E CA 0.756 57.012 56.400 -0.241 0.000 0.862 139 E CB -0.062 29.443 29.700 -0.324 0.000 0.799 139 E HN 0.553 nan 8.360 nan 0.000 0.518 140 H N -1.896 117.079 119.070 -0.159 0.000 3.440 140 H HA 0.002 4.560 4.556 0.004 0.000 0.259 140 H C 1.394 176.582 175.328 -0.233 0.000 1.120 140 H CA 0.174 56.089 56.048 -0.222 0.000 1.191 140 H CB 0.289 29.830 29.762 -0.368 0.000 1.537 140 H HN 0.265 nan 8.280 nan 0.000 0.547 141 Y N 1.739 121.727 120.300 -0.520 0.000 2.509 141 Y HA 0.131 4.683 4.550 0.003 0.000 0.293 141 Y C 1.206 176.902 175.900 -0.341 0.000 1.133 141 Y CA 0.466 58.186 58.100 -0.634 0.000 1.283 141 Y CB -0.081 37.489 38.460 -1.484 0.000 1.001 141 Y HN -0.156 nan 8.280 nan 0.000 0.555 142 K N 0.162 120.184 120.400 -0.630 0.000 2.373 142 K HA 0.044 4.366 4.320 0.003 0.000 0.202 142 K C 0.438 176.897 176.600 -0.236 0.000 1.025 142 K CA 0.244 56.206 56.287 -0.542 0.000 1.115 142 K CB 0.252 32.379 32.500 -0.622 0.000 0.858 142 K HN 0.182 nan 8.250 nan 0.000 0.525 143 D N 1.241 121.552 120.400 -0.149 0.000 2.221 143 D HA -0.121 4.521 4.640 0.003 0.000 0.204 143 D C 1.187 177.463 176.300 -0.040 0.000 0.982 143 D CA 1.090 55.060 54.000 -0.051 0.000 0.857 143 D CB 0.280 41.083 40.800 0.004 0.000 0.934 143 D HN 0.213 nan 8.370 nan 0.000 0.475 144 L N 0.258 121.445 121.223 -0.059 0.000 2.769 144 L HA 0.215 4.557 4.340 0.003 0.000 0.240 144 L C 0.252 177.097 176.870 -0.041 0.000 1.163 144 L CA -0.030 54.789 54.840 -0.035 0.000 0.962 144 L CB 0.472 42.517 42.059 -0.023 0.000 1.258 144 L HN -0.224 nan 8.230 nan 0.000 0.513 145 E N 1.535 121.696 120.200 -0.066 0.000 2.146 145 E HA 0.205 4.557 4.350 0.003 0.000 0.282 145 E C -0.383 176.198 176.600 -0.032 0.000 0.989 145 E CA -0.426 55.939 56.400 -0.059 0.000 0.799 145 E CB 1.494 31.134 29.700 -0.101 0.000 1.088 145 E HN 0.047 nan 8.360 nan 0.000 0.397 146 K N 0.778 121.168 120.400 -0.017 0.000 2.484 146 K HA 0.042 4.364 4.320 0.003 0.000 0.280 146 K C 0.942 177.546 176.600 0.007 0.000 1.013 146 K CA 1.076 57.362 56.287 -0.001 0.000 1.029 146 K CB 0.413 32.913 32.500 -0.001 0.000 0.902 146 K HN 0.841 nan 8.250 nan 0.000 0.481 147 G N 2.530 111.351 108.800 0.034 0.000 2.179 147 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 147 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 147 G C -0.273 174.694 174.900 0.112 0.000 0.977 147 G CA 0.094 45.234 45.100 0.066 0.000 0.641 147 G HN 0.517 nan 8.290 nan 0.000 0.533 148 K N 0.106 120.550 120.400 0.072 0.000 2.203 148 K HA 0.691 5.013 4.320 0.003 0.000 0.251 148 K C -0.079 176.581 176.600 0.099 0.000 0.944 148 K CA -0.473 55.809 56.287 -0.007 0.000 0.829 148 K CB 2.103 34.535 32.500 -0.114 0.000 1.125 148 K HN 0.557 nan 8.250 nan 0.000 0.430 149 W N -0.563 120.671 121.300 -0.110 0.000 3.059 149 W HA 0.516 5.178 4.660 0.003 0.000 0.329 149 W C -2.110 174.351 176.519 -0.098 0.000 1.246 149 W CA -0.838 56.436 57.345 -0.119 0.000 1.190 149 W CB 0.131 29.532 29.460 -0.099 0.000 1.423 149 W HN 0.190 nan 8.180 nan 0.000 0.571 150 V N 1.879 121.878 119.914 0.141 0.000 2.760 150 V HA 0.520 4.642 4.120 0.003 0.000 0.309 150 V C -0.605 175.638 176.094 0.248 0.000 1.077 150 V CA -0.890 61.421 62.300 0.019 0.000 0.910 150 V CB 1.829 33.671 31.823 0.032 0.000 1.008 150 V HN 0.511 nan 8.190 nan 0.000 0.424 151 K N 2.686 123.233 120.400 0.245 0.000 2.443 151 K HA 0.725 5.047 4.320 0.003 0.000 0.252 151 K C -1.401 175.221 176.600 0.037 0.000 0.933 151 K CA -0.573 55.820 56.287 0.176 0.000 0.792 151 K CB 2.337 35.005 32.500 0.279 0.000 1.185 151 K HN 0.488 nan 8.250 nan 0.000 0.425 152 V N 3.867 123.766 119.914 -0.025 0.000 2.488 152 V HA 0.053 4.175 4.120 0.003 0.000 0.277 152 V C 1.327 177.362 176.094 -0.097 0.000 1.046 152 V CA 0.030 62.255 62.300 -0.126 0.000 0.986 152 V CB 1.038 32.745 31.823 -0.193 0.000 0.989 152 V HN 1.067 nan 8.190 nan 0.000 0.475 153 T N 1.149 115.632 114.554 -0.118 0.000 3.039 153 T HA 0.480 4.832 4.350 0.003 0.000 0.250 153 T C 0.794 175.443 174.700 -0.086 0.000 1.052 153 T CA 0.561 62.620 62.100 -0.068 0.000 1.125 153 T CB 0.569 69.412 68.868 -0.042 0.000 0.908 153 T HN 1.096 nan 8.240 nan 0.000 0.473 154 G N -0.518 108.167 108.800 -0.192 0.000 2.356 154 G HA2 0.434 4.396 3.960 0.003 0.000 0.281 154 G HA3 0.434 4.396 3.960 0.003 0.000 0.281 154 G C -2.272 172.407 174.900 -0.369 0.000 1.246 154 G CA -1.164 43.827 45.100 -0.182 0.000 0.889 154 G HN 0.276 nan 8.290 nan 0.000 0.486 155 W N -0.375 120.931 121.300 0.010 0.000 2.844 155 W HA 0.665 5.327 4.660 0.003 0.000 0.340 155 W C 0.333 176.854 176.519 0.004 0.000 1.093 155 W CA -0.300 57.049 57.345 0.006 0.000 1.212 155 W CB 2.425 31.893 29.460 0.013 0.000 1.422 155 W HN 0.853 nan 8.180 nan 0.000 0.515 156 G N 1.083 110.044 108.800 0.269 0.000 2.400 156 G HA2 0.261 4.223 3.960 0.003 0.000 0.333 156 G HA3 0.261 4.223 3.960 0.003 0.000 0.333 156 G C -0.664 174.320 174.900 0.139 0.000 1.143 156 G CA -0.570 44.624 45.100 0.155 0.000 0.914 156 G HN 0.466 nan 8.290 nan 0.000 0.480 157 D N 0.067 120.520 120.400 0.087 0.000 2.474 157 D HA -0.097 4.545 4.640 0.003 0.000 0.232 157 D C 1.389 177.715 176.300 0.044 0.000 1.177 157 D CA 0.362 54.394 54.000 0.053 0.000 0.876 157 D CB 0.888 41.712 40.800 0.040 0.000 1.208 157 D HN 0.493 nan 8.370 nan 0.000 0.464 158 K N 1.778 122.194 120.400 0.028 0.000 2.147 158 K HA -0.146 4.176 4.320 0.003 0.000 0.205 158 K C 1.758 178.369 176.600 0.018 0.000 1.049 158 K CA 0.932 57.231 56.287 0.020 0.000 0.936 158 K CB -0.095 32.411 32.500 0.010 0.000 0.722 158 K HN 0.290 nan 8.250 nan 0.000 0.446 159 V N 0.774 120.698 119.914 0.018 0.000 2.591 159 V HA -0.142 3.980 4.120 0.003 0.000 0.249 159 V C 1.659 177.763 176.094 0.017 0.000 1.053 159 V CA 1.522 63.831 62.300 0.015 0.000 1.068 159 V CB -0.259 31.571 31.823 0.012 0.000 0.689 159 V HN 0.317 nan 8.190 nan 0.000 0.462 160 K N 0.400 120.815 120.400 0.024 0.000 2.057 160 K HA -0.093 4.229 4.320 0.003 0.000 0.207 160 K C 2.279 178.893 176.600 0.023 0.000 1.049 160 K CA 1.569 57.871 56.287 0.026 0.000 0.931 160 K CB -0.425 32.098 32.500 0.037 0.000 0.714 160 K HN 0.594 nan 8.250 nan 0.000 0.440 161 A N 1.500 124.336 122.820 0.027 0.000 1.897 161 A HA -0.179 4.143 4.320 0.003 0.000 0.215 161 A C 1.904 179.495 177.584 0.013 0.000 1.181 161 A CA 1.328 53.379 52.037 0.023 0.000 0.620 161 A CB -0.324 18.693 19.000 0.027 0.000 0.821 161 A HN 0.264 nan 8.150 nan 0.000 0.443 162 E N -0.476 119.730 120.200 0.010 0.000 2.017 162 E HA -0.148 4.204 4.350 0.003 0.000 0.193 162 E C 2.107 178.710 176.600 0.005 0.000 0.997 162 E CA 1.702 58.105 56.400 0.005 0.000 0.804 162 E CB -0.559 29.143 29.700 0.004 0.000 0.757 162 E HN 0.592 nan 8.360 nan 0.000 0.448 163 T N 2.271 116.829 114.554 0.007 0.000 2.567 163 T HA -0.259 4.093 4.350 0.003 0.000 0.261 163 T C 1.774 176.477 174.700 0.005 0.000 1.123 163 T CA 1.553 63.656 62.100 0.006 0.000 1.166 163 T CB -0.528 68.344 68.868 0.008 0.000 0.860 163 T HN -0.015 nan 8.240 nan 0.000 0.436 164 L N 0.392 121.619 121.223 0.007 0.000 2.021 164 L HA -0.098 4.245 4.340 0.003 0.000 0.215 164 L C 2.428 179.301 176.870 0.005 0.000 1.074 164 L CA 1.436 56.280 54.840 0.006 0.000 0.760 164 L CB -1.246 40.818 42.059 0.008 0.000 0.889 164 L HN 0.379 nan 8.230 nan 0.000 0.433 165 I N -1.116 119.456 120.570 0.004 0.000 2.133 165 I HA -0.320 3.852 4.170 0.003 0.000 0.238 165 I C 2.509 178.627 176.117 0.001 0.000 1.074 165 I CA 1.062 62.363 61.300 0.002 0.000 1.342 165 I CB -0.288 37.711 38.000 -0.002 0.000 1.053 165 I HN 0.168 nan 8.210 nan 0.000 0.404 166 K N 1.501 121.901 120.400 0.000 0.000 2.071 166 K HA -0.283 4.039 4.320 0.003 0.000 0.217 166 K C 1.872 178.472 176.600 0.000 0.000 1.054 166 K CA 2.022 58.309 56.287 -0.000 0.000 0.937 166 K CB -0.319 32.181 32.500 0.000 0.000 0.719 166 K HN 0.332 nan 8.250 nan 0.000 0.454 167 E N -1.649 118.551 120.200 0.001 0.000 2.204 167 E HA -0.098 4.254 4.350 0.003 0.000 0.195 167 E C 1.850 178.450 176.600 -0.000 0.000 0.990 167 E CA 0.954 57.354 56.400 -0.000 0.000 0.821 167 E CB -0.125 29.575 29.700 -0.000 0.000 0.750 167 E HN 0.589 nan 8.360 nan 0.000 0.477 168 G N 0.549 109.350 108.800 0.001 0.000 2.539 168 G HA2 -0.099 3.863 3.960 0.003 0.000 0.215 168 G HA3 -0.099 3.863 3.960 0.003 0.000 0.215 168 G C 1.523 176.425 174.900 0.003 0.000 1.141 168 G CA -0.072 45.029 45.100 0.002 0.000 0.806 168 G HN 0.084 nan 8.290 nan 0.000 0.533 169 I N 0.922 121.494 120.570 0.002 0.000 2.286 169 I HA -0.069 4.103 4.170 0.003 0.000 0.245 169 I C 2.114 178.231 176.117 0.000 0.000 1.104 169 I CA 0.957 62.259 61.300 0.002 0.000 1.397 169 I CB 0.045 38.045 38.000 -0.000 0.000 1.072 169 I HN 0.007 nan 8.210 nan 0.000 0.417 170 D N 0.401 120.801 120.400 -0.001 0.000 2.103 170 D HA -0.155 4.487 4.640 0.003 0.000 0.199 170 D C 2.155 178.454 176.300 -0.002 0.000 0.978 170 D CA 0.901 54.901 54.000 -0.001 0.000 0.829 170 D CB -0.318 40.481 40.800 -0.001 0.000 0.981 170 D HN 0.129 nan 8.370 nan 0.000 0.464 171 R N 0.721 121.220 120.500 -0.003 0.000 2.261 171 R HA -0.124 4.218 4.340 0.003 0.000 0.236 171 R C 0.823 177.120 176.300 -0.005 0.000 1.141 171 R CA 0.522 56.620 56.100 -0.004 0.000 1.001 171 R CB -0.032 30.264 30.300 -0.006 0.000 0.866 171 R HN 0.083 nan 8.270 nan 0.000 0.468 172 N N 0.000 118.698 118.700 -0.003 0.000 1.763 172 N HA 0.000 4.742 4.740 0.003 0.000 0.220 172 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 172 N CB 0.000 38.487 38.487 0.000 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667