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 3elh_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.927 174.900 0.045 0.000 0.946 0 G CA 0.000 45.118 45.100 0.030 0.000 0.502 1 L N 1.574 122.824 121.223 0.044 0.000 2.525 1 L HA 0.293 4.631 4.340 -0.003 0.000 0.278 1 L C 0.415 177.325 176.870 0.067 0.000 1.218 1 L CA 0.589 55.466 54.840 0.061 0.000 0.878 1 L CB 0.497 42.586 42.059 0.051 0.000 1.127 1 L HN 0.501 nan 8.230 nan 0.000 0.492 2 Q N 3.303 123.158 119.800 0.091 0.000 2.484 2 Q HA 0.597 4.935 4.340 -0.003 0.000 0.285 2 Q C -1.119 174.935 176.000 0.090 0.000 1.097 2 Q CA -1.040 54.810 55.803 0.079 0.000 0.802 2 Q CB 2.946 31.728 28.738 0.073 0.000 1.444 2 Q HN 0.514 nan 8.270 nan 0.000 0.429 3 R N 0.193 120.735 120.500 0.071 0.000 2.803 3 R HA 0.705 5.043 4.340 -0.003 0.000 0.276 3 R C -0.842 175.497 176.300 0.065 0.000 0.978 3 R CA -0.668 55.475 56.100 0.070 0.000 0.939 3 R CB 2.270 32.599 30.300 0.048 0.000 1.179 3 R HN 0.567 nan 8.270 nan 0.000 0.472 4 T N 1.024 115.622 114.554 0.072 0.000 2.868 4 T HA 0.427 4.775 4.350 -0.003 0.000 0.306 4 T C -1.729 173.040 174.700 0.114 0.000 1.224 4 T CA -0.664 61.482 62.100 0.077 0.000 1.012 4 T CB 1.625 70.508 68.868 0.025 0.000 1.221 4 T HN 0.380 nan 8.240 nan 0.000 0.499 5 L N 4.248 125.566 121.223 0.158 0.000 2.282 5 L HA 0.822 5.161 4.340 -0.003 0.000 0.288 5 L C -1.033 175.967 176.870 0.216 0.000 1.033 5 L CA -0.295 54.671 54.840 0.210 0.000 0.807 5 L CB 1.206 43.454 42.059 0.316 0.000 1.209 5 L HN 0.471 nan 8.230 nan 0.000 0.423 6 V N 6.307 126.320 119.914 0.166 0.000 2.555 6 V HA 0.466 4.585 4.120 -0.003 0.000 0.302 6 V C -0.234 175.890 176.094 0.049 0.000 1.038 6 V CA -0.597 61.801 62.300 0.163 0.000 0.887 6 V CB 1.881 33.849 31.823 0.242 0.000 0.991 6 V HN 0.581 nan 8.190 nan 0.000 0.434 7 L N 5.652 126.906 121.223 0.052 0.000 2.313 7 L HA 0.583 4.922 4.340 -0.003 0.000 0.283 7 L C -0.514 176.358 176.870 0.002 0.000 1.013 7 L CA -0.459 54.310 54.840 -0.119 0.000 0.816 7 L CB 1.856 43.727 42.059 -0.314 0.000 1.236 7 L HN 0.465 nan 8.230 nan 0.000 0.419 8 I N 3.966 124.542 120.570 0.010 0.000 2.312 8 I HA 0.199 4.367 4.170 -0.003 0.000 0.291 8 I C 0.318 176.494 176.117 0.099 0.000 1.031 8 I CA -0.374 60.961 61.300 0.057 0.000 1.293 8 I CB 0.851 38.876 38.000 0.041 0.000 1.403 8 I HN 0.560 nan 8.210 nan 0.000 0.484 9 K N 7.391 127.851 120.400 0.100 0.000 2.090 9 K HA 0.285 4.603 4.320 -0.003 0.000 0.250 9 K C -1.702 174.991 176.600 0.156 0.000 1.004 9 K CA -1.462 54.875 56.287 0.085 0.000 0.919 9 K CB 0.616 33.215 32.500 0.166 0.000 1.045 9 K HN 0.204 nan 8.250 nan 0.000 0.471 10 P HA -0.183 nan 4.420 nan 0.000 0.220 10 P C 0.441 177.872 177.300 0.219 0.000 1.148 10 P CA 1.216 64.347 63.100 0.051 0.000 0.803 10 P CB 0.077 31.599 31.700 -0.297 0.000 0.782 11 D N -0.255 120.326 120.400 0.303 0.000 2.264 11 D HA -0.104 4.535 4.640 -0.003 0.000 0.208 11 D C 1.690 178.097 176.300 0.179 0.000 0.966 11 D CA 1.188 55.364 54.000 0.293 0.000 0.864 11 D CB -0.916 40.083 40.800 0.331 0.000 0.933 11 D HN 0.109 nan 8.370 nan 0.000 0.499 12 A N 0.110 123.016 122.820 0.142 0.000 1.930 12 A HA -0.005 4.313 4.320 -0.003 0.000 0.217 12 A C 2.014 179.566 177.584 -0.052 0.000 1.175 12 A CA 0.721 52.758 52.037 0.000 0.000 0.627 12 A CB -0.947 17.993 19.000 -0.101 0.000 0.815 12 A HN 0.181 nan 8.150 nan 0.000 0.443 13 F N -0.077 119.912 119.950 0.065 0.000 2.113 13 F HA -0.101 4.429 4.527 0.005 0.000 0.297 13 F C 2.475 178.311 175.800 0.061 0.000 1.103 13 F CA 1.551 59.593 58.000 0.070 0.000 1.248 13 F CB -0.281 38.768 39.000 0.081 0.000 0.999 13 F HN 0.209 nan 8.300 nan 0.000 0.475 14 E N 0.741 121.091 120.200 0.249 0.000 2.130 14 E HA -0.211 4.138 4.350 -0.003 0.000 0.196 14 E C 1.842 178.506 176.600 0.107 0.000 0.998 14 E CA 1.289 57.783 56.400 0.158 0.000 0.806 14 E CB -0.086 29.701 29.700 0.144 0.000 0.738 14 E HN 0.392 nan 8.360 nan 0.000 0.459 15 R N -0.565 119.988 120.500 0.088 0.000 2.359 15 R HA 0.135 4.473 4.340 -0.003 0.000 0.231 15 R C 0.286 176.603 176.300 0.029 0.000 0.913 15 R CA 0.330 56.461 56.100 0.052 0.000 1.075 15 R CB 0.445 30.772 30.300 0.044 0.000 1.087 15 R HN -0.082 nan 8.270 nan 0.000 0.515 16 S N 0.657 116.373 115.700 0.027 0.000 3.706 16 S HA -0.126 4.343 4.470 -0.003 0.000 0.363 16 S C 0.337 174.916 174.600 -0.034 0.000 0.999 16 S CA 0.427 58.626 58.200 -0.002 0.000 1.143 16 S CB -1.226 61.984 63.200 0.016 0.000 0.902 16 S HN 0.396 nan 8.310 nan 0.000 0.476 17 L N -0.607 120.577 121.223 -0.064 0.000 2.959 17 L HA 0.189 4.527 4.340 -0.003 0.000 0.259 17 L C 1.798 178.604 176.870 -0.106 0.000 1.185 17 L CA -0.090 54.713 54.840 -0.062 0.000 0.998 17 L CB 0.320 42.359 42.059 -0.034 0.000 1.337 17 L HN 0.309 nan 8.230 nan 0.000 0.555 18 V N 0.708 120.506 119.914 -0.193 0.000 2.255 18 V HA -0.324 3.794 4.120 -0.003 0.000 0.247 18 V C 2.734 178.756 176.094 -0.120 0.000 1.051 18 V CA 2.294 64.441 62.300 -0.255 0.000 1.018 18 V CB -0.660 30.879 31.823 -0.474 0.000 0.641 18 V HN 0.560 nan 8.190 nan 0.000 0.445 19 A N -0.115 122.655 122.820 -0.083 0.000 1.933 19 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 19 A C 2.183 179.753 177.584 -0.022 0.000 1.175 19 A CA 1.986 54.002 52.037 -0.036 0.000 0.628 19 A CB -0.521 18.465 19.000 -0.025 0.000 0.814 19 A HN 0.609 nan 8.150 nan 0.000 0.444 20 E N 0.350 120.532 120.200 -0.030 0.000 2.085 20 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 20 E C 1.632 178.223 176.600 -0.015 0.000 0.994 20 E CA 1.691 58.080 56.400 -0.019 0.000 0.801 20 E CB -0.376 29.312 29.700 -0.021 0.000 0.743 20 E HN 0.645 nan 8.360 nan 0.000 0.453 21 I N -0.232 120.326 120.570 -0.022 0.000 2.193 21 I HA -0.229 3.939 4.170 -0.003 0.000 0.240 21 I C 2.507 178.628 176.117 0.006 0.000 1.084 21 I CA 1.161 62.454 61.300 -0.012 0.000 1.365 21 I CB -0.246 37.745 38.000 -0.015 0.000 1.064 21 I HN 0.171 nan 8.210 nan 0.000 0.410 22 M N 0.307 119.922 119.600 0.026 0.000 2.202 22 M HA -0.145 4.334 4.480 -0.003 0.000 0.262 22 M C 2.282 178.611 176.300 0.050 0.000 1.063 22 M CA 1.894 57.241 55.300 0.078 0.000 1.097 22 M CB -0.801 31.859 32.600 0.099 0.000 1.382 22 M HN 0.404 nan 8.290 nan 0.000 0.413 23 G N 0.079 108.892 108.800 0.022 0.000 2.408 23 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.217 23 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.217 23 G C 1.641 176.544 174.900 0.005 0.000 1.150 23 G CA 0.429 45.538 45.100 0.015 0.000 0.776 23 G HN 0.381 nan 8.290 nan 0.000 0.542 24 R N -0.315 120.182 120.500 -0.005 0.000 2.120 24 R HA 0.087 4.425 4.340 -0.003 0.000 0.234 24 R C 2.434 178.725 176.300 -0.016 0.000 1.123 24 R CA 0.928 57.022 56.100 -0.010 0.000 0.975 24 R CB -0.256 30.035 30.300 -0.015 0.000 0.866 24 R HN 0.398 nan 8.270 nan 0.000 0.446 25 I N -0.032 120.506 120.570 -0.054 0.000 2.584 25 I HA -0.149 4.020 4.170 -0.003 0.000 0.255 25 I C 2.420 178.518 176.117 -0.030 0.000 1.145 25 I CA 0.822 62.050 61.300 -0.120 0.000 1.462 25 I CB -0.121 37.616 38.000 -0.438 0.000 1.102 25 I HN 0.194 nan 8.210 nan 0.000 0.433 26 E N 1.572 121.769 120.200 -0.005 0.000 2.072 26 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 26 E C 1.926 178.535 176.600 0.015 0.000 0.985 26 E CA 1.049 57.471 56.400 0.037 0.000 0.801 26 E CB 0.189 29.923 29.700 0.057 0.000 0.750 26 E HN 0.275 nan 8.360 nan 0.000 0.452 27 K N 0.359 120.763 120.400 0.007 0.000 2.442 27 K HA -0.137 4.181 4.320 -0.003 0.000 0.198 27 K C 1.741 178.329 176.600 -0.020 0.000 1.042 27 K CA 0.753 57.037 56.287 -0.006 0.000 0.958 27 K CB 0.021 32.519 32.500 -0.003 0.000 0.766 27 K HN -0.048 nan 8.250 nan 0.000 0.474 28 K N 1.004 121.401 120.400 -0.005 0.000 2.417 28 K HA 0.028 4.346 4.320 -0.003 0.000 0.196 28 K C 0.154 176.611 176.600 -0.238 0.000 1.023 28 K CA 0.209 56.474 56.287 -0.037 0.000 1.122 28 K CB -0.100 32.477 32.500 0.129 0.000 0.850 28 K HN 0.140 nan 8.250 nan 0.000 0.521 29 N N -0.886 117.704 118.700 -0.182 0.000 2.882 29 N HA -0.178 4.560 4.740 -0.003 0.000 0.249 29 N C -1.165 174.139 175.510 -0.343 0.000 1.079 29 N CA -0.091 52.812 53.050 -0.245 0.000 0.800 29 N CB -0.978 37.345 38.487 -0.274 0.000 1.124 29 N HN 0.065 nan 8.380 nan 0.000 0.557 30 F N 1.504 121.419 119.950 -0.058 0.000 2.384 30 F HA 0.383 4.905 4.527 -0.008 0.000 0.338 30 F C 1.003 176.844 175.800 0.069 0.000 1.103 30 F CA -0.005 57.972 58.000 -0.039 0.000 1.157 30 F CB 0.806 39.693 39.000 -0.189 0.000 1.167 30 F HN -0.239 nan 8.300 nan 0.000 0.529 31 K N 3.698 124.294 120.400 0.326 0.000 2.156 31 K HA 0.502 4.820 4.320 -0.003 0.000 0.254 31 K C -0.566 176.228 176.600 0.323 0.000 0.950 31 K CA -0.619 55.824 56.287 0.259 0.000 0.849 31 K CB 2.257 34.836 32.500 0.132 0.000 1.100 31 K HN 0.546 nan 8.250 nan 0.000 0.434 32 I N 2.330 123.011 120.570 0.185 0.000 2.396 32 I HA -0.015 4.153 4.170 -0.003 0.000 0.289 32 I C 1.349 177.438 176.117 -0.048 0.000 1.056 32 I CA -0.245 61.042 61.300 -0.021 0.000 1.365 32 I CB 0.846 38.812 38.000 -0.056 0.000 1.407 32 I HN 0.268 nan 8.210 nan 0.000 0.509 33 V N 4.164 124.009 119.914 -0.115 0.000 2.581 33 V HA 0.069 4.188 4.120 -0.003 0.000 0.240 33 V C 0.729 176.713 176.094 -0.184 0.000 1.054 33 V CA 1.019 63.250 62.300 -0.115 0.000 1.076 33 V CB 0.348 32.102 31.823 -0.114 0.000 0.748 33 V HN 0.747 nan 8.190 nan 0.000 0.474 34 S N -0.205 115.304 115.700 -0.319 0.000 2.595 34 S HA 0.813 5.281 4.470 -0.003 0.000 0.281 34 S C -0.790 173.648 174.600 -0.270 0.000 1.117 34 S CA -0.393 57.571 58.200 -0.393 0.000 0.873 34 S CB 2.621 65.269 63.200 -0.921 0.000 1.108 34 S HN 0.320 nan 8.310 nan 0.000 0.477 35 M N 1.971 121.594 119.600 0.039 0.000 2.373 35 M HA 0.482 4.960 4.480 -0.003 0.000 0.290 35 M C -2.497 173.972 176.300 0.283 0.000 1.143 35 M CA -0.305 55.115 55.300 0.199 0.000 0.949 35 M CB 1.604 34.232 32.600 0.047 0.000 1.756 35 M HN 0.612 nan 8.290 nan 0.000 0.494 36 K N 3.344 123.898 120.400 0.257 0.000 2.468 36 K HA 0.511 4.829 4.320 -0.003 0.000 0.252 36 K C -1.866 174.699 176.600 -0.058 0.000 0.932 36 K CA -0.605 55.665 56.287 -0.029 0.000 0.794 36 K CB 2.933 35.246 32.500 -0.312 0.000 1.241 36 K HN 0.591 nan 8.250 nan 0.000 0.428 37 F N 2.200 121.982 119.950 -0.279 0.000 2.420 37 F HA 0.470 4.995 4.527 -0.003 0.000 0.342 37 F C -1.383 174.208 175.800 -0.348 0.000 1.113 37 F CA -0.509 57.393 58.000 -0.163 0.000 1.059 37 F CB 0.703 39.667 39.000 -0.061 0.000 1.128 37 F HN 0.463 nan 8.300 nan 0.000 0.475 38 W N 5.672 126.464 121.300 -0.847 0.000 2.336 38 W HA 0.334 4.992 4.660 -0.004 0.000 0.315 38 W C 1.072 176.944 176.519 -1.078 0.000 1.016 38 W CA -0.600 56.329 57.345 -0.693 0.000 1.318 38 W CB 1.327 30.572 29.460 -0.359 0.000 1.247 38 W HN 0.654 nan 8.180 nan 0.000 0.414 39 S N 1.349 116.637 115.700 -0.686 0.000 2.374 39 S HA -0.178 4.290 4.470 -0.003 0.000 0.227 39 S C 0.633 175.066 174.600 -0.278 0.000 1.037 39 S CA 1.034 58.975 58.200 -0.432 0.000 1.024 39 S CB 0.059 63.241 63.200 -0.031 0.000 0.861 39 S HN 0.473 nan 8.310 nan 0.000 0.456 40 K N 0.495 120.811 120.400 -0.141 0.000 2.581 40 K HA 0.607 4.925 4.320 -0.003 0.000 0.249 40 K C -1.368 175.216 176.600 -0.027 0.000 0.966 40 K CA -0.473 55.750 56.287 -0.107 0.000 0.811 40 K CB 1.827 34.281 32.500 -0.077 0.000 1.223 40 K HN 0.235 nan 8.250 nan 0.000 0.438 41 A N 4.940 127.697 122.820 -0.105 0.000 2.401 41 A HA 0.428 4.747 4.320 -0.003 0.000 0.259 41 A C -2.335 175.150 177.584 -0.164 0.000 1.103 41 A CA -1.273 50.651 52.037 -0.189 0.000 0.789 41 A CB -0.193 18.611 19.000 -0.327 0.000 1.035 41 A HN 0.511 nan 8.150 nan 0.000 0.491 42 P HA 0.053 nan 4.420 nan 0.000 0.265 42 P C 0.804 178.001 177.300 -0.171 0.000 1.193 42 P CA -0.066 62.951 63.100 -0.138 0.000 0.765 42 P CB 0.456 32.073 31.700 -0.138 0.000 0.823 43 R N 3.798 124.227 120.500 -0.118 0.000 2.152 43 R HA -0.156 4.182 4.340 -0.003 0.000 0.232 43 R C 1.730 177.965 176.300 -0.108 0.000 1.117 43 R CA 1.484 57.520 56.100 -0.106 0.000 0.981 43 R CB -0.268 29.986 30.300 -0.076 0.000 0.870 43 R HN 0.580 nan 8.270 nan 0.000 0.451 44 N N 0.319 118.948 118.700 -0.119 0.000 2.331 44 N HA -0.153 4.586 4.740 -0.003 0.000 0.180 44 N C 1.536 176.932 175.510 -0.190 0.000 1.019 44 N CA 0.745 53.727 53.050 -0.112 0.000 0.881 44 N CB -0.102 38.329 38.487 -0.093 0.000 0.972 44 N HN 0.119 nan 8.380 nan 0.000 0.435 45 L N 1.576 122.603 121.223 -0.326 0.000 2.027 45 L HA 0.012 4.350 4.340 -0.003 0.000 0.206 45 L C 2.533 179.131 176.870 -0.453 0.000 1.074 45 L CA 0.884 55.366 54.840 -0.598 0.000 0.745 45 L CB -0.899 40.555 42.059 -1.008 0.000 0.898 45 L HN 0.106 nan 8.230 nan 0.000 0.433 46 I N -0.367 120.062 120.570 -0.236 0.000 2.163 46 I HA -0.292 3.876 4.170 -0.003 0.000 0.243 46 I C 2.430 178.623 176.117 0.126 0.000 1.085 46 I CA 1.381 62.688 61.300 0.011 0.000 1.347 46 I CB -0.998 37.004 38.000 0.003 0.000 1.044 46 I HN 0.422 nan 8.210 nan 0.000 0.408 47 E N 0.278 120.516 120.200 0.064 0.000 2.072 47 E HA -0.218 4.131 4.350 -0.003 0.000 0.191 47 E C 2.216 178.943 176.600 0.212 0.000 0.985 47 E CA 0.853 57.380 56.400 0.212 0.000 0.801 47 E CB -0.074 29.741 29.700 0.191 0.000 0.750 47 E HN 0.545 nan 8.360 nan 0.000 0.452 48 Q N -0.144 119.682 119.800 0.043 0.000 2.045 48 Q HA -0.269 4.069 4.340 -0.003 0.000 0.206 48 Q C 2.175 178.183 176.000 0.014 0.000 0.991 48 Q CA 1.940 57.735 55.803 -0.013 0.000 0.851 48 Q CB -0.365 28.291 28.738 -0.137 0.000 0.911 48 Q HN 0.410 nan 8.270 nan 0.000 0.418 49 H N -0.786 118.213 119.070 -0.118 0.000 2.390 49 H HA -0.177 4.378 4.556 -0.003 0.000 0.298 49 H C 0.669 175.922 175.328 -0.126 0.000 1.106 49 H CA 1.690 57.651 56.048 -0.144 0.000 1.297 49 H CB 0.015 29.703 29.762 -0.125 0.000 1.375 49 H HN 0.280 nan 8.280 nan 0.000 0.509 50 Y N 0.747 121.192 120.300 0.241 0.000 2.571 50 Y HA 0.084 4.632 4.550 -0.003 0.000 0.275 50 Y C 1.860 177.998 175.900 0.398 0.000 1.179 50 Y CA -0.252 58.056 58.100 0.347 0.000 1.242 50 Y CB 0.286 38.966 38.460 0.366 0.000 1.126 50 Y HN 0.321 nan 8.280 nan 0.000 0.524 51 K N 0.199 120.780 120.400 0.302 0.000 2.113 51 K HA -0.256 4.062 4.320 -0.003 0.000 0.208 51 K C 0.855 177.478 176.600 0.039 0.000 1.047 51 K CA 2.173 58.541 56.287 0.134 0.000 0.928 51 K CB -0.366 32.159 32.500 0.042 0.000 0.716 51 K HN 0.416 nan 8.250 nan 0.000 0.446 52 E N 0.325 120.561 120.200 0.060 0.000 2.401 52 E HA -0.130 4.219 4.350 -0.003 0.000 0.199 52 E C 1.142 177.648 176.600 -0.157 0.000 1.023 52 E CA 0.663 57.019 56.400 -0.073 0.000 0.859 52 E CB -0.099 29.530 29.700 -0.120 0.000 0.780 52 E HN 0.535 nan 8.360 nan 0.000 0.523 53 H N -0.689 118.423 119.070 0.071 0.000 2.594 53 H HA 0.131 4.685 4.556 -0.002 0.000 0.279 53 H C 1.904 177.080 175.328 -0.253 0.000 1.042 53 H CA 0.645 56.734 56.048 0.068 0.000 1.177 53 H CB 0.653 30.643 29.762 0.380 0.000 1.524 53 H HN 0.163 nan 8.280 nan 0.000 0.537 54 S N 0.678 116.093 115.700 -0.475 0.000 2.440 54 S HA -0.127 4.342 4.470 -0.003 0.000 0.238 54 S C 1.391 175.581 174.600 -0.684 0.000 1.010 54 S CA 1.039 58.537 58.200 -1.170 0.000 0.972 54 S CB 0.092 62.814 63.200 -0.796 0.000 0.774 54 S HN 0.266 nan 8.310 nan 0.000 0.501 55 E N 0.714 120.700 120.200 -0.357 0.000 2.472 55 E HA 0.215 4.563 4.350 -0.003 0.000 0.196 55 E C 0.213 176.700 176.600 -0.188 0.000 1.033 55 E CA 0.123 56.388 56.400 -0.224 0.000 0.886 55 E CB -0.103 29.504 29.700 -0.156 0.000 0.944 55 E HN 0.594 nan 8.360 nan 0.000 0.492 56 Q N 0.558 120.207 119.800 -0.252 0.000 2.354 56 Q HA 0.120 4.458 4.340 -0.003 0.000 0.244 56 Q C 1.431 177.253 176.000 -0.298 0.000 0.969 56 Q CA 0.069 55.659 55.803 -0.356 0.000 0.885 56 Q CB 1.079 29.337 28.738 -0.802 0.000 1.241 56 Q HN 0.094 nan 8.270 nan 0.000 0.461 57 S N 0.623 116.199 115.700 -0.207 0.000 2.399 57 S HA -0.198 4.271 4.470 -0.003 0.000 0.231 57 S C 1.549 176.141 174.600 -0.015 0.000 1.022 57 S CA 1.582 59.747 58.200 -0.059 0.000 0.983 57 S CB -0.554 62.659 63.200 0.022 0.000 0.803 57 S HN 0.696 nan 8.310 nan 0.000 0.480 58 Y N -0.564 119.787 120.300 0.084 0.000 2.511 58 Y HA 0.404 4.953 4.550 -0.002 0.000 0.279 58 Y C 1.707 177.634 175.900 0.045 0.000 1.157 58 Y CA -1.161 56.963 58.100 0.040 0.000 1.300 58 Y CB -0.942 37.520 38.460 0.004 0.000 1.052 58 Y HN 0.190 nan 8.280 nan 0.000 0.529 59 F N 2.403 122.222 119.950 -0.219 0.000 2.027 59 F HA -0.338 4.187 4.527 -0.002 0.000 0.297 59 F C 2.028 177.818 175.800 -0.016 0.000 1.129 59 F CA 2.307 60.240 58.000 -0.111 0.000 1.195 59 F CB -0.368 38.553 39.000 -0.132 0.000 0.960 59 F HN 0.052 nan 8.300 nan 0.000 0.485 60 N N 0.697 119.328 118.700 -0.114 0.000 2.069 60 N HA -0.194 4.544 4.740 -0.003 0.000 0.191 60 N C 1.442 176.864 175.510 -0.147 0.000 1.031 60 N CA 1.752 54.688 53.050 -0.190 0.000 0.852 60 N CB -0.784 37.694 38.487 -0.014 0.000 1.018 60 N HN 0.408 nan 8.380 nan 0.000 0.423 61 D N 0.593 120.963 120.400 -0.051 0.000 2.117 61 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 61 D C 1.618 177.910 176.300 -0.014 0.000 0.987 61 D CA 0.608 54.599 54.000 -0.014 0.000 0.829 61 D CB -0.514 40.298 40.800 0.020 0.000 0.961 61 D HN 0.380 nan 8.370 nan 0.000 0.460 62 N N 0.361 119.034 118.700 -0.045 0.000 2.142 62 N HA -0.128 4.611 4.740 -0.003 0.000 0.186 62 N C 1.745 177.197 175.510 -0.097 0.000 1.023 62 N CA 0.889 53.904 53.050 -0.057 0.000 0.852 62 N CB -0.039 38.354 38.487 -0.157 0.000 0.998 62 N HN 0.123 nan 8.380 nan 0.000 0.424 63 C N 1.059 120.208 119.300 -0.251 0.000 2.429 63 C HA -0.072 4.387 4.460 -0.003 0.000 0.277 63 C C 2.227 177.139 174.990 -0.130 0.000 1.262 63 C CA 0.412 59.288 59.018 -0.235 0.000 1.733 63 C CB -1.009 26.491 27.740 -0.400 0.000 2.010 63 C HN 0.510 nan 8.230 nan 0.000 0.483 64 D N 0.024 120.371 120.400 -0.089 0.000 2.097 64 D HA -0.143 4.496 4.640 -0.003 0.000 0.195 64 D C 1.768 178.069 176.300 0.003 0.000 0.989 64 D CA 1.153 55.128 54.000 -0.041 0.000 0.827 64 D CB -0.662 40.129 40.800 -0.016 0.000 0.966 64 D HN 0.576 nan 8.370 nan 0.000 0.456 65 F N 1.163 121.065 119.950 -0.081 0.000 2.091 65 F HA -0.237 4.288 4.527 -0.004 0.000 0.299 65 F C 2.158 177.925 175.800 -0.054 0.000 1.103 65 F CA 1.279 59.242 58.000 -0.061 0.000 1.228 65 F CB -0.066 38.896 39.000 -0.063 0.000 0.984 65 F HN -0.185 nan 8.300 nan 0.000 0.477 66 M N -0.303 119.073 119.600 -0.374 0.000 2.539 66 M HA -0.073 4.405 4.480 -0.003 0.000 0.261 66 M C 1.707 177.801 176.300 -0.344 0.000 1.069 66 M CA 0.701 55.732 55.300 -0.449 0.000 1.081 66 M CB -0.831 31.681 32.600 -0.147 0.000 1.412 66 M HN 0.203 nan 8.290 nan 0.000 0.482 67 V N 0.114 119.876 119.914 -0.254 0.000 3.483 67 V HA 0.031 4.149 4.120 -0.003 0.000 0.301 67 V C 1.770 177.761 176.094 -0.172 0.000 1.389 67 V CA 0.787 62.973 62.300 -0.190 0.000 1.101 67 V CB -0.031 31.713 31.823 -0.132 0.000 0.971 67 V HN 0.520 nan 8.190 nan 0.000 0.434 68 S N -0.725 114.850 115.700 -0.208 0.000 2.603 68 S HA 0.418 4.887 4.470 -0.003 0.000 0.220 68 S C 0.793 175.318 174.600 -0.125 0.000 0.967 68 S CA 0.488 58.613 58.200 -0.126 0.000 0.920 68 S CB 0.352 63.520 63.200 -0.052 0.000 0.773 68 S HN 0.720 nan 8.310 nan 0.000 0.529 69 G N 0.440 109.126 108.800 -0.190 0.000 2.489 69 G HA2 0.548 4.506 3.960 -0.003 0.000 0.305 69 G HA3 0.548 4.506 3.960 -0.003 0.000 0.305 69 G C -3.593 171.128 174.900 -0.298 0.000 1.311 69 G CA -1.165 43.825 45.100 -0.183 0.000 0.813 69 G HN 0.086 nan 8.290 nan 0.000 0.480 70 P HA 0.494 nan 4.420 nan 0.000 0.272 70 P C -0.289 176.634 177.300 -0.628 0.000 1.230 70 P CA -0.191 62.437 63.100 -0.787 0.000 0.788 70 P CB 0.884 31.784 31.700 -1.333 0.000 0.949 71 I N -1.873 118.429 120.570 -0.446 0.000 2.969 71 I HA 0.635 4.803 4.170 -0.003 0.000 0.307 71 I C -1.273 174.887 176.117 0.072 0.000 1.149 71 I CA -1.327 59.932 61.300 -0.069 0.000 1.008 71 I CB 2.291 40.168 38.000 -0.206 0.000 1.232 71 I HN 0.087 nan 8.210 nan 0.000 0.435 72 I N 3.168 123.873 120.570 0.225 0.000 2.465 72 I HA 0.385 4.554 4.170 -0.003 0.000 0.291 72 I C -0.287 175.850 176.117 0.032 0.000 1.014 72 I CA -0.528 60.908 61.300 0.227 0.000 1.093 72 I CB 2.291 40.479 38.000 0.314 0.000 1.267 72 I HN 0.772 nan 8.210 nan 0.000 0.431 73 S N 7.038 122.765 115.700 0.045 0.000 2.451 73 S HA 0.810 5.279 4.470 -0.003 0.000 0.301 73 S C -0.719 174.006 174.600 0.207 0.000 1.116 73 S CA -0.642 57.506 58.200 -0.087 0.000 1.093 73 S CB 1.341 64.303 63.200 -0.397 0.000 1.017 73 S HN 0.459 nan 8.310 nan 0.000 0.482 74 I N 2.291 122.919 120.570 0.096 0.000 2.582 74 I HA 0.382 4.550 4.170 -0.003 0.000 0.292 74 I C -1.015 175.004 176.117 -0.164 0.000 1.066 74 I CA -1.200 60.049 61.300 -0.085 0.000 1.053 74 I CB 2.417 40.179 38.000 -0.396 0.000 1.241 74 I HN 0.402 nan 8.210 nan 0.000 0.421 75 V N 6.158 125.874 119.914 -0.330 0.000 2.364 75 V HA 0.318 4.437 4.120 -0.003 0.000 0.272 75 V C -0.689 175.240 176.094 -0.274 0.000 1.036 75 V CA -0.414 61.727 62.300 -0.265 0.000 0.880 75 V CB 0.565 32.175 31.823 -0.355 0.000 0.991 75 V HN 0.440 nan 8.190 nan 0.000 0.460 76 Y N 2.953 123.238 120.300 -0.025 0.000 2.387 76 Y HA 0.548 5.097 4.550 -0.002 0.000 0.330 76 Y C 0.434 176.356 175.900 0.037 0.000 1.133 76 Y CA -0.413 57.690 58.100 0.005 0.000 1.152 76 Y CB 1.740 40.176 38.460 -0.040 0.000 1.215 76 Y HN 0.617 nan 8.280 nan 0.000 0.466 77 E N 1.612 121.996 120.200 0.307 0.000 2.248 77 E HA 0.714 5.062 4.350 -0.003 0.000 0.267 77 E C -0.882 175.925 176.600 0.345 0.000 0.877 77 E CA -0.664 55.880 56.400 0.239 0.000 0.759 77 E CB 1.862 31.642 29.700 0.133 0.000 1.182 77 E HN 0.859 nan 8.360 nan 0.000 0.418 78 G N 1.401 110.404 108.800 0.338 0.000 2.328 78 G HA2 0.138 4.096 3.960 -0.003 0.000 0.295 78 G HA3 0.138 4.096 3.960 -0.003 0.000 0.295 78 G C -1.063 173.986 174.900 0.248 0.000 1.413 78 G CA -0.801 44.462 45.100 0.273 0.000 0.817 78 G HN 0.375 nan 8.290 nan 0.000 0.546 79 T N 1.214 115.825 114.554 0.095 0.000 2.829 79 T HA 0.342 4.691 4.350 -0.003 0.000 0.293 79 T C 0.652 175.458 174.700 0.177 0.000 0.970 79 T CA 1.812 63.966 62.100 0.090 0.000 1.168 79 T CB 0.558 69.431 68.868 0.009 0.000 0.911 79 T HN 1.077 nan 8.240 nan 0.000 0.535 80 D N 1.782 122.267 120.400 0.142 0.000 2.870 80 D HA -0.246 4.393 4.640 -0.003 0.000 0.228 80 D C 1.224 177.624 176.300 0.166 0.000 1.147 80 D CA 0.836 54.913 54.000 0.128 0.000 0.757 80 D CB -1.111 39.752 40.800 0.104 0.000 1.091 80 D HN 0.677 nan 8.370 nan 0.000 0.429 81 A N -0.094 122.847 122.820 0.202 0.000 1.917 81 A HA -0.202 4.117 4.320 -0.003 0.000 0.219 81 A C 2.469 179.974 177.584 -0.132 0.000 1.182 81 A CA 1.729 53.794 52.037 0.045 0.000 0.633 81 A CB -0.514 18.533 19.000 0.079 0.000 0.819 81 A HN 0.573 nan 8.150 nan 0.000 0.448 82 I N -0.926 119.624 120.570 -0.034 0.000 2.142 82 I HA -0.229 3.939 4.170 -0.003 0.000 0.240 82 I C 2.887 178.970 176.117 -0.057 0.000 1.078 82 I CA 1.772 63.046 61.300 -0.044 0.000 1.343 82 I CB -0.443 37.557 38.000 -0.001 0.000 1.046 82 I HN 0.465 nan 8.210 nan 0.000 0.405 83 S N 0.563 116.250 115.700 -0.022 0.000 2.371 83 S HA -0.132 4.337 4.470 -0.003 0.000 0.224 83 S C 2.105 176.690 174.600 -0.025 0.000 1.029 83 S CA 1.054 59.245 58.200 -0.015 0.000 0.978 83 S CB -0.041 63.165 63.200 0.010 0.000 0.833 83 S HN 0.209 nan 8.310 nan 0.000 0.466 84 K N 1.177 121.571 120.400 -0.009 0.000 2.057 84 K HA 0.060 4.378 4.320 -0.003 0.000 0.207 84 K C 2.042 178.580 176.600 -0.104 0.000 1.049 84 K CA 1.231 57.529 56.287 0.017 0.000 0.931 84 K CB -0.673 31.962 32.500 0.225 0.000 0.714 84 K HN 0.503 nan 8.250 nan 0.000 0.440 85 I N 0.589 120.990 120.570 -0.282 0.000 2.353 85 I HA -0.192 3.977 4.170 -0.003 0.000 0.248 85 I C 2.583 178.601 176.117 -0.166 0.000 1.119 85 I CA 0.622 61.732 61.300 -0.317 0.000 1.417 85 I CB -0.178 37.548 38.000 -0.457 0.000 1.078 85 I HN 0.110 nan 8.210 nan 0.000 0.421 86 R N 1.207 121.632 120.500 -0.124 0.000 2.103 86 R HA -0.164 4.175 4.340 -0.003 0.000 0.242 86 R C 2.366 178.632 176.300 -0.057 0.000 1.142 86 R CA 1.599 57.649 56.100 -0.083 0.000 0.960 86 R CB -0.362 29.902 30.300 -0.060 0.000 0.858 86 R HN 0.424 nan 8.270 nan 0.000 0.439 87 R N -0.080 120.393 120.500 -0.045 0.000 2.090 87 R HA -0.084 4.254 4.340 -0.003 0.000 0.228 87 R C 2.274 178.558 176.300 -0.026 0.000 1.110 87 R CA 0.680 56.766 56.100 -0.024 0.000 0.973 87 R CB -0.344 29.952 30.300 -0.008 0.000 0.869 87 R HN 0.056 nan 8.270 nan 0.000 0.440 88 L N 1.640 122.838 121.223 -0.041 0.000 2.017 88 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 88 L C 2.664 179.510 176.870 -0.040 0.000 1.073 88 L CA 1.770 56.586 54.840 -0.040 0.000 0.745 88 L CB -0.815 41.205 42.059 -0.065 0.000 0.894 88 L HN 0.217 nan 8.230 nan 0.000 0.432 89 Q N -0.626 119.143 119.800 -0.052 0.000 2.061 89 Q HA -0.088 4.251 4.340 -0.003 0.000 0.204 89 Q C 1.366 177.352 176.000 -0.023 0.000 0.984 89 Q CA 1.412 57.193 55.803 -0.037 0.000 0.846 89 Q CB -0.247 28.462 28.738 -0.048 0.000 0.902 89 Q HN 0.558 nan 8.270 nan 0.000 0.421 90 G N 1.246 110.032 108.800 -0.023 0.000 2.582 90 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.288 90 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.288 90 G C -0.289 174.605 174.900 -0.010 0.000 1.247 90 G CA 0.390 45.481 45.100 -0.014 0.000 0.972 90 G HN 0.855 nan 8.290 nan 0.000 0.557 91 N N -1.695 117.000 118.700 -0.008 0.000 2.732 91 N HA 0.532 5.270 4.740 -0.003 0.000 0.259 91 N C 0.941 176.445 175.510 -0.009 0.000 1.402 91 N CA -0.253 52.792 53.050 -0.008 0.000 0.829 91 N CB 0.518 39.001 38.487 -0.006 0.000 1.495 91 N HN 1.381 nan 8.380 nan 0.000 0.511 92 I N -2.387 118.175 120.570 -0.013 0.000 3.083 92 I HA 0.104 4.273 4.170 -0.003 0.000 0.273 92 I C 0.318 176.427 176.117 -0.012 0.000 1.297 92 I CA 0.848 62.139 61.300 -0.015 0.000 1.452 92 I CB -0.339 37.648 38.000 -0.021 0.000 1.078 92 I HN 0.388 nan 8.210 nan 0.000 0.484 93 L N 0.589 121.806 121.223 -0.010 0.000 2.585 93 L HA 0.215 4.554 4.340 -0.003 0.000 0.226 93 L C 0.193 177.059 176.870 -0.006 0.000 1.113 93 L CA 0.217 55.053 54.840 -0.008 0.000 0.876 93 L CB 0.063 42.118 42.059 -0.007 0.000 1.072 93 L HN 0.153 nan 8.230 nan 0.000 0.468 94 T N 1.308 115.859 114.554 -0.006 0.000 3.053 94 T HA 0.315 4.663 4.350 -0.003 0.000 0.363 94 T C -2.457 172.240 174.700 -0.005 0.000 1.239 94 T CA -1.342 60.755 62.100 -0.005 0.000 1.071 94 T CB 1.184 70.049 68.868 -0.004 0.000 1.089 94 T HN -0.209 nan 8.240 nan 0.000 0.527 95 P HA 0.267 nan 4.420 nan 0.000 0.266 95 P C 1.175 178.472 177.300 -0.004 0.000 1.195 95 P CA 1.003 64.101 63.100 -0.004 0.000 0.768 95 P CB 0.508 32.205 31.700 -0.004 0.000 0.838 96 G N 1.125 109.922 108.800 -0.004 0.000 2.284 96 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.216 96 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.216 96 G C 0.402 175.300 174.900 -0.005 0.000 1.009 96 G CA 0.258 45.355 45.100 -0.004 0.000 0.625 96 G HN 0.832 nan 8.290 nan 0.000 0.501 97 T N -0.684 113.867 114.554 -0.006 0.000 2.881 97 T HA 0.719 5.067 4.350 -0.003 0.000 0.278 97 T C 1.792 176.486 174.700 -0.009 0.000 0.982 97 T CA -0.078 62.017 62.100 -0.009 0.000 0.989 97 T CB 1.460 70.322 68.868 -0.010 0.000 1.058 97 T HN 0.297 nan 8.240 nan 0.000 0.529 98 I N 0.464 121.027 120.570 -0.012 0.000 2.099 98 I HA -0.184 3.984 4.170 -0.003 0.000 0.239 98 I C 3.134 179.247 176.117 -0.005 0.000 1.066 98 I CA 1.509 62.803 61.300 -0.009 0.000 1.324 98 I CB -0.392 37.601 38.000 -0.011 0.000 1.037 98 I HN 0.668 nan 8.210 nan 0.000 0.401 99 R N 0.573 121.070 120.500 -0.005 0.000 2.115 99 R HA -0.077 4.262 4.340 -0.003 0.000 0.230 99 R C 2.400 178.695 176.300 -0.007 0.000 1.111 99 R CA 1.261 57.359 56.100 -0.004 0.000 0.976 99 R CB -0.585 29.712 30.300 -0.004 0.000 0.870 99 R HN 0.481 nan 8.270 nan 0.000 0.445 100 G N 0.764 109.560 108.800 -0.007 0.000 2.422 100 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.218 100 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.218 100 G C 0.784 175.680 174.900 -0.007 0.000 1.140 100 G CA 0.762 45.857 45.100 -0.007 0.000 0.775 100 G HN 0.213 nan 8.290 nan 0.000 0.545 101 D N -0.099 120.297 120.400 -0.006 0.000 2.277 101 D HA 0.095 4.734 4.640 -0.003 0.000 0.209 101 D C 2.269 178.566 176.300 -0.005 0.000 0.970 101 D CA 0.488 54.484 54.000 -0.005 0.000 0.874 101 D CB 0.250 41.047 40.800 -0.005 0.000 0.982 101 D HN 0.369 nan 8.370 nan 0.000 0.504 102 L N -0.779 120.441 121.223 -0.005 0.000 2.920 102 L HA 0.459 4.797 4.340 -0.003 0.000 0.257 102 L C 0.629 177.498 176.870 -0.003 0.000 1.150 102 L CA -0.219 54.619 54.840 -0.003 0.000 0.959 102 L CB 0.660 42.718 42.059 -0.002 0.000 1.321 102 L HN -0.178 nan 8.230 nan 0.000 0.555 103 A N 0.351 123.168 122.820 -0.006 0.000 2.354 103 A HA 0.705 5.024 4.320 -0.003 0.000 0.321 103 A C -0.370 177.203 177.584 -0.019 0.000 1.125 103 A CA -0.252 51.778 52.037 -0.011 0.000 0.799 103 A CB 1.252 20.246 19.000 -0.009 0.000 1.293 103 A HN 0.096 nan 8.150 nan 0.000 0.452 104 N N -0.002 118.680 118.700 -0.029 0.000 2.498 104 N HA 0.199 4.938 4.740 -0.003 0.000 0.272 104 N C -1.684 173.797 175.510 -0.048 0.000 1.534 104 N CA -0.032 52.999 53.050 -0.032 0.000 0.873 104 N CB 0.459 38.931 38.487 -0.025 0.000 1.415 104 N HN 0.730 nan 8.380 nan 0.000 0.496 105 D N -0.903 119.458 120.400 -0.064 0.000 2.661 105 D HA 0.272 4.911 4.640 -0.003 0.000 0.228 105 D C 0.582 176.819 176.300 -0.106 0.000 1.183 105 D CA -0.628 53.316 54.000 -0.093 0.000 0.844 105 D CB 1.465 42.187 40.800 -0.130 0.000 1.555 105 D HN -0.049 nan 8.370 nan 0.000 0.453 106 I N 2.176 122.675 120.570 -0.119 0.000 2.546 106 I HA 0.092 4.261 4.170 -0.003 0.000 0.255 106 I C 1.744 177.752 176.117 -0.182 0.000 1.163 106 I CA 1.394 62.614 61.300 -0.133 0.000 1.457 106 I CB -0.065 37.861 38.000 -0.124 0.000 1.092 106 I HN 0.486 nan 8.210 nan 0.000 0.434 107 R N 0.130 120.494 120.500 -0.226 0.000 2.215 107 R HA 0.193 4.532 4.340 -0.003 0.000 0.190 107 R C 0.299 176.358 176.300 -0.403 0.000 0.968 107 R CA -0.009 55.910 56.100 -0.302 0.000 1.122 107 R CB 0.082 30.175 30.300 -0.346 0.000 1.151 107 R HN 0.249 nan 8.270 nan 0.000 0.582 108 E N 2.741 122.651 120.200 -0.483 0.000 1.856 108 E HA 0.028 4.377 4.350 -0.003 0.000 0.263 108 E C -0.833 175.689 176.600 -0.129 0.000 1.137 108 E CA -0.179 55.944 56.400 -0.463 0.000 1.007 108 E CB 0.440 29.866 29.700 -0.457 0.000 1.117 108 E HN 0.388 nan 8.360 nan 0.000 0.438 109 N N 3.659 122.347 118.700 -0.021 0.000 2.416 109 N HA 0.108 4.847 4.740 -0.003 0.000 0.267 109 N C 0.639 176.193 175.510 0.072 0.000 1.294 109 N CA -0.376 52.684 53.050 0.016 0.000 0.891 109 N CB 0.061 38.547 38.487 -0.002 0.000 1.238 109 N HN 0.443 nan 8.380 nan 0.000 0.508 110 L N -1.748 119.547 121.223 0.119 0.000 4.252 110 L HA -0.290 4.049 4.340 -0.003 0.000 0.370 110 L C 0.075 177.010 176.870 0.108 0.000 0.743 110 L CA 1.839 56.744 54.840 0.108 0.000 2.767 110 L CB -1.002 41.090 42.059 0.054 0.000 0.809 110 L HN 0.492 nan 8.230 nan 0.000 0.696 111 I N -1.377 119.258 120.570 0.109 0.000 2.752 111 I HA 0.441 4.610 4.170 -0.003 0.000 0.295 111 I C -0.680 175.527 176.117 0.151 0.000 1.219 111 I CA -0.680 60.682 61.300 0.104 0.000 1.030 111 I CB 2.031 40.064 38.000 0.055 0.000 1.259 111 I HN 0.169 nan 8.210 nan 0.000 0.423 112 H N 6.290 125.402 119.070 0.070 0.000 2.469 112 H HA 0.865 5.419 4.556 -0.003 0.000 0.342 112 H C -1.319 174.054 175.328 0.075 0.000 1.115 112 H CA -0.243 55.865 56.048 0.099 0.000 1.204 112 H CB 1.829 31.669 29.762 0.129 0.000 1.492 112 H HN 0.744 nan 8.280 nan 0.000 0.499 113 A N 3.461 125.923 122.820 -0.597 0.000 2.422 113 A HA 0.470 4.788 4.320 -0.003 0.000 0.302 113 A C -0.535 176.735 177.584 -0.523 0.000 1.041 113 A CA -0.802 51.006 52.037 -0.381 0.000 0.708 113 A CB 1.272 20.166 19.000 -0.176 0.000 1.257 113 A HN 0.769 nan 8.150 nan 0.000 0.414 114 S N 1.134 116.744 115.700 -0.151 0.000 2.558 114 S HA 0.140 4.609 4.470 -0.003 0.000 0.291 114 S C 0.601 175.174 174.600 -0.045 0.000 1.306 114 S CA 0.832 59.033 58.200 0.001 0.000 1.056 114 S CB 0.394 63.652 63.200 0.097 0.000 0.836 114 S HN 0.814 nan 8.310 nan 0.000 0.504 115 D N -0.660 119.738 120.400 -0.004 0.000 2.431 115 D HA 0.140 4.778 4.640 -0.003 0.000 0.213 115 D C 0.233 176.541 176.300 0.014 0.000 1.130 115 D CA -0.187 53.811 54.000 -0.003 0.000 0.834 115 D CB 0.015 40.822 40.800 0.012 0.000 0.985 115 D HN 0.401 nan 8.370 nan 0.000 0.504 116 S N -1.648 114.066 115.700 0.023 0.000 2.615 116 S HA 0.300 4.768 4.470 -0.003 0.000 0.269 116 S C 0.481 175.100 174.600 0.031 0.000 1.161 116 S CA -0.768 57.446 58.200 0.024 0.000 0.817 116 S CB 1.564 64.778 63.200 0.024 0.000 1.131 116 S HN -0.141 nan 8.310 nan 0.000 0.467 117 E N 0.562 120.779 120.200 0.028 0.000 2.085 117 E HA -0.171 4.178 4.350 -0.003 0.000 0.194 117 E C 0.789 177.411 176.600 0.036 0.000 0.994 117 E CA 1.717 58.137 56.400 0.033 0.000 0.801 117 E CB -0.143 29.575 29.700 0.029 0.000 0.743 117 E HN 0.605 nan 8.360 nan 0.000 0.453 118 D N 0.099 120.517 120.400 0.030 0.000 2.097 118 D HA -0.120 4.518 4.640 -0.003 0.000 0.197 118 D C 2.287 178.607 176.300 0.034 0.000 0.984 118 D CA 1.615 55.632 54.000 0.028 0.000 0.826 118 D CB -0.288 40.523 40.800 0.019 0.000 0.973 118 D HN 0.132 nan 8.370 nan 0.000 0.460 119 S N 1.123 116.845 115.700 0.036 0.000 2.382 119 S HA -0.111 4.358 4.470 -0.003 0.000 0.228 119 S C 2.227 176.871 174.600 0.074 0.000 1.027 119 S CA 1.341 59.567 58.200 0.044 0.000 0.991 119 S CB -0.361 62.868 63.200 0.049 0.000 0.823 119 S HN 0.241 nan 8.310 nan 0.000 0.469 120 A N 1.839 124.706 122.820 0.077 0.000 1.851 120 A HA -0.009 4.309 4.320 -0.003 0.000 0.216 120 A C 2.489 180.136 177.584 0.105 0.000 1.195 120 A CA 1.930 54.026 52.037 0.099 0.000 0.622 120 A CB -1.395 17.649 19.000 0.074 0.000 0.831 120 A HN 0.457 nan 8.150 nan 0.000 0.444 121 V N 0.583 120.544 119.914 0.078 0.000 2.287 121 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 121 V C 2.460 178.603 176.094 0.082 0.000 1.053 121 V CA 2.623 64.968 62.300 0.074 0.000 1.027 121 V CB -0.795 31.059 31.823 0.052 0.000 0.646 121 V HN 0.710 nan 8.190 nan 0.000 0.447 122 D N -0.134 120.305 120.400 0.064 0.000 2.084 122 D HA -0.184 4.454 4.640 -0.003 0.000 0.194 122 D C 2.191 178.538 176.300 0.079 0.000 0.990 122 D CA 1.728 55.758 54.000 0.050 0.000 0.826 122 D CB -0.119 40.692 40.800 0.019 0.000 0.971 122 D HN 0.561 nan 8.370 nan 0.000 0.453 123 E N -0.249 120.022 120.200 0.119 0.000 2.077 123 E HA -0.134 4.215 4.350 -0.003 0.000 0.193 123 E C 2.410 179.236 176.600 0.376 0.000 0.989 123 E CA 0.666 57.209 56.400 0.238 0.000 0.800 123 E CB -0.072 29.802 29.700 0.290 0.000 0.746 123 E HN 0.407 nan 8.360 nan 0.000 0.452 124 I N 1.169 121.928 120.570 0.316 0.000 2.264 124 I HA -0.287 3.882 4.170 -0.003 0.000 0.248 124 I C 2.579 178.910 176.117 0.356 0.000 1.111 124 I CA 1.367 62.896 61.300 0.381 0.000 1.382 124 I CB -0.379 37.763 38.000 0.237 0.000 1.060 124 I HN 0.158 nan 8.210 nan 0.000 0.418 125 S N 0.745 116.566 115.700 0.203 0.000 2.436 125 S HA -0.025 4.444 4.470 -0.003 0.000 0.228 125 S C 1.933 176.567 174.600 0.055 0.000 1.014 125 S CA 0.434 58.714 58.200 0.133 0.000 0.950 125 S CB -0.577 62.669 63.200 0.077 0.000 0.784 125 S HN 0.400 nan 8.310 nan 0.000 0.504 126 I N -0.259 120.302 120.570 -0.016 0.000 2.179 126 I HA -0.121 4.047 4.170 -0.003 0.000 0.242 126 I C 2.199 178.090 176.117 -0.377 0.000 1.088 126 I CA 1.552 62.694 61.300 -0.264 0.000 1.357 126 I CB -0.348 37.390 38.000 -0.436 0.000 1.051 126 I HN 0.369 nan 8.210 nan 0.000 0.409 127 W N -0.501 120.780 121.300 -0.032 0.000 2.737 127 W HA 0.096 4.758 4.660 0.002 0.000 0.262 127 W C 0.459 176.673 176.519 -0.508 0.000 1.282 127 W CA -0.113 57.081 57.345 -0.252 0.000 1.386 127 W CB 0.098 29.380 29.460 -0.297 0.000 1.099 127 W HN -0.110 nan 8.180 nan 0.000 0.621 128 F N 0.696 120.817 119.950 0.285 0.000 2.593 128 F HA 0.294 4.819 4.527 -0.003 0.000 0.336 128 F C -1.696 174.175 175.800 0.118 0.000 1.491 128 F CA -2.054 56.064 58.000 0.197 0.000 1.114 128 F CB 0.532 39.635 39.000 0.171 0.000 1.468 128 F HN -0.278 nan 8.300 nan 0.000 0.579 129 P HA -0.149 nan 4.420 nan 0.000 0.222 129 P C 0.105 177.470 177.300 0.109 0.000 1.147 129 P CA 1.026 64.191 63.100 0.108 0.000 0.790 129 P CB 0.073 31.800 31.700 0.046 0.000 0.780 130 E N 0.524 120.804 120.200 0.133 0.000 3.400 130 E HA 0.204 4.553 4.350 -0.003 0.000 0.290 130 E C 0.392 177.059 176.600 0.110 0.000 1.464 130 E CA 0.245 56.711 56.400 0.110 0.000 1.555 130 E CB -1.200 28.569 29.700 0.115 0.000 1.262 130 E HN 0.088 nan 8.360 nan 0.000 0.452 131 T N 0.000 114.613 114.554 0.098 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.149 62.100 0.081 0.000 1.349 131 T CB 0.000 68.917 68.868 0.082 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658